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 2dbu_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 0.000 174.702 174.700 0.004 0.000 1.109 391 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 391 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 392 T N 1.280 115.882 114.554 0.080 0.000 2.932 392 T HA 0.550 4.899 4.350 -0.002 0.000 0.318 392 T C -2.134 172.707 174.700 0.235 0.000 1.265 392 T CA -0.597 61.592 62.100 0.148 0.000 1.036 392 T CB 1.399 70.360 68.868 0.155 0.000 1.209 392 T HN 0.714 nan 8.240 nan 0.000 0.484 393 H N 2.964 122.101 119.070 0.113 0.000 2.637 393 H HA 0.638 5.192 4.556 -0.003 0.000 0.363 393 H C -1.661 173.739 175.328 0.120 0.000 1.131 393 H CA -0.462 55.613 56.048 0.044 0.000 1.183 393 H CB 1.633 31.381 29.762 -0.023 0.000 1.637 393 H HN 0.775 nan 8.280 nan 0.000 0.531 394 Y N 0.438 120.249 120.300 -0.814 0.000 2.562 394 Y HA 0.625 5.174 4.550 -0.002 0.000 0.345 394 Y C -1.448 174.153 175.900 -0.499 0.000 1.045 394 Y CA -0.940 56.901 58.100 -0.432 0.000 1.028 394 Y CB 1.315 39.642 38.460 -0.221 0.000 1.297 394 Y HN 0.378 nan 8.280 nan 0.000 0.463 395 S N 1.472 117.174 115.700 0.004 0.000 2.542 395 S HA 0.854 5.322 4.470 -0.002 0.000 0.293 395 S C -1.319 173.327 174.600 0.077 0.000 1.089 395 S CA -0.796 57.419 58.200 0.024 0.000 0.961 395 S CB 2.042 65.306 63.200 0.107 0.000 1.062 395 S HN 0.613 nan 8.310 nan 0.000 0.483 396 V N 2.026 121.971 119.914 0.052 0.000 2.808 396 V HA 0.640 4.758 4.120 -0.002 0.000 0.308 396 V C -1.147 174.966 176.094 0.033 0.000 1.099 396 V CA -0.627 61.706 62.300 0.054 0.000 0.920 396 V CB 2.066 33.932 31.823 0.070 0.000 1.014 396 V HN 0.683 nan 8.190 nan 0.000 0.425 397 V N 3.541 123.472 119.914 0.029 0.000 2.623 397 V HA 0.486 4.605 4.120 -0.002 0.000 0.304 397 V C -0.840 175.264 176.094 0.017 0.000 1.054 397 V CA -0.657 61.653 62.300 0.017 0.000 0.882 397 V CB 2.116 33.941 31.823 0.004 0.000 1.002 397 V HN 1.098 nan 8.190 nan 0.000 0.424 398 D N 3.506 123.918 120.400 0.019 0.000 2.478 398 D HA 0.278 4.917 4.640 -0.002 0.000 0.263 398 D C 1.065 177.361 176.300 -0.006 0.000 1.153 398 D CA -0.763 53.253 54.000 0.027 0.000 1.038 398 D CB 0.869 41.694 40.800 0.043 0.000 1.120 398 D HN 0.522 nan 8.370 nan 0.000 0.564 399 K N -0.796 119.599 120.400 -0.009 0.000 2.280 399 K HA -0.139 4.179 4.320 -0.002 0.000 0.202 399 K C 0.199 176.787 176.600 -0.019 0.000 1.047 399 K CA 1.117 57.379 56.287 -0.043 0.000 0.942 399 K CB -0.194 32.287 32.500 -0.031 0.000 0.739 399 K HN 0.197 nan 8.250 nan 0.000 0.457 400 D N 0.242 120.643 120.400 0.001 0.000 2.349 400 D HA 0.054 4.692 4.640 -0.002 0.000 0.215 400 D C 1.059 177.363 176.300 0.006 0.000 1.016 400 D CA 1.050 55.053 54.000 0.005 0.000 0.870 400 D CB 0.725 41.531 40.800 0.011 0.000 0.917 400 D HN 0.543 nan 8.370 nan 0.000 0.524 401 G N 0.615 109.418 108.800 0.004 0.000 2.159 401 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.227 401 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.227 401 G C 0.179 175.088 174.900 0.016 0.000 0.986 401 G CA -0.482 44.625 45.100 0.011 0.000 0.651 401 G HN 0.193 nan 8.290 nan 0.000 0.523 402 N N 0.986 119.695 118.700 0.014 0.000 2.525 402 N HA 0.607 5.346 4.740 -0.002 0.000 0.271 402 N C 0.218 175.738 175.510 0.016 0.000 1.194 402 N CA 0.910 53.969 53.050 0.015 0.000 0.964 402 N CB 1.605 40.101 38.487 0.014 0.000 1.126 402 N HN 0.874 nan 8.380 nan 0.000 0.452 403 A N 1.046 123.875 122.820 0.015 0.000 2.454 403 A HA 0.735 5.054 4.320 -0.002 0.000 0.302 403 A C -0.938 176.649 177.584 0.004 0.000 1.079 403 A CA -0.568 51.477 52.037 0.013 0.000 0.731 403 A CB 1.406 20.417 19.000 0.017 0.000 1.299 403 A HN 0.349 nan 8.150 nan 0.000 0.413 404 V N 0.147 120.060 119.914 -0.003 0.000 2.808 404 V HA 0.781 4.900 4.120 -0.002 0.000 0.308 404 V C -0.174 175.884 176.094 -0.060 0.000 1.099 404 V CA -0.183 62.099 62.300 -0.030 0.000 0.920 404 V CB 1.862 33.667 31.823 -0.029 0.000 1.014 404 V HN 1.604 nan 8.190 nan 0.000 0.425 405 A N 3.781 126.548 122.820 -0.087 0.000 2.335 405 A HA 0.904 5.223 4.320 -0.002 0.000 0.304 405 A C -1.210 176.221 177.584 -0.255 0.000 1.118 405 A CA -0.540 51.439 52.037 -0.097 0.000 0.757 405 A CB 1.685 20.749 19.000 0.107 0.000 1.188 405 A HN 0.744 nan 8.150 nan 0.000 0.460 406 V N 2.134 121.637 119.914 -0.684 0.000 2.588 406 V HA 0.675 4.793 4.120 -0.002 0.000 0.304 406 V C -0.244 175.439 176.094 -0.684 0.000 1.042 406 V CA -0.352 61.496 62.300 -0.754 0.000 0.877 406 V CB 2.100 33.181 31.823 -1.236 0.000 0.996 406 V HN 0.912 nan 8.190 nan 0.000 0.425 407 T N 5.426 119.854 114.554 -0.210 0.000 2.840 407 T HA 0.665 5.014 4.350 -0.002 0.000 0.287 407 T C -0.933 173.839 174.700 0.120 0.000 0.991 407 T CA -0.427 61.689 62.100 0.027 0.000 0.964 407 T CB 0.817 69.767 68.868 0.137 0.000 0.954 407 T HN 0.726 nan 8.240 nan 0.000 0.438 408 Y N -0.114 120.165 120.300 -0.034 0.000 2.644 408 Y HA 0.889 5.438 4.550 -0.002 0.000 0.338 408 Y C -0.556 175.349 175.900 0.007 0.000 1.119 408 Y CA -1.123 56.973 58.100 -0.007 0.000 1.060 408 Y CB 2.156 40.623 38.460 0.011 0.000 1.294 408 Y HN 0.620 nan 8.280 nan 0.000 0.472 409 T N 0.535 115.039 114.554 -0.083 0.000 2.700 409 T HA 0.335 4.684 4.350 -0.002 0.000 0.307 409 T C -1.079 173.537 174.700 -0.139 0.000 1.580 409 T CA -0.719 61.287 62.100 -0.157 0.000 0.992 409 T CB 1.612 70.450 68.868 -0.050 0.000 1.577 409 T HN 0.830 nan 8.240 nan 0.000 0.496 410 L N 2.011 123.168 121.223 -0.111 0.000 2.766 410 L HA 0.359 4.698 4.340 -0.002 0.000 0.242 410 L C 1.162 178.024 176.870 -0.013 0.000 1.136 410 L CA 0.288 55.092 54.840 -0.060 0.000 0.933 410 L CB -0.028 41.996 42.059 -0.058 0.000 1.241 410 L HN 0.869 nan 8.230 nan 0.000 0.522 411 N N -0.034 118.665 118.700 -0.001 0.000 3.181 411 N HA -0.209 4.530 4.740 -0.002 0.000 0.233 411 N C 0.456 176.014 175.510 0.081 0.000 0.511 411 N CA 2.011 55.100 53.050 0.064 0.000 2.050 411 N CB -1.135 37.397 38.487 0.074 0.000 1.686 411 N HN 0.254 nan 8.380 nan 0.000 0.335 412 T N -1.025 113.570 114.554 0.068 0.000 2.766 412 T HA 0.484 4.833 4.350 -0.002 0.000 0.295 412 T C 0.211 174.909 174.700 -0.003 0.000 1.024 412 T CA 0.542 62.672 62.100 0.051 0.000 1.018 412 T CB 0.277 69.159 68.868 0.025 0.000 1.002 412 T HN 0.505 nan 8.240 nan 0.000 0.532 413 T N 2.551 117.085 114.554 -0.034 0.000 2.792 413 T HA 0.191 4.540 4.350 -0.002 0.000 0.286 413 T C 0.012 174.667 174.700 -0.074 0.000 0.970 413 T CA 0.212 62.203 62.100 -0.182 0.000 1.187 413 T CB -1.061 67.698 68.868 -0.183 0.000 0.915 413 T HN 0.643 nan 8.240 nan 0.000 0.529 414 F N 0.565 120.508 119.950 -0.011 0.000 2.794 414 F HA -0.237 4.288 4.527 -0.002 0.000 0.335 414 F C 1.607 177.398 175.800 -0.015 0.000 0.653 414 F CA 1.217 59.208 58.000 -0.016 0.000 1.266 414 F CB -2.251 36.743 39.000 -0.010 0.000 1.666 414 F HN 1.145 nan 8.300 nan 0.000 0.314 415 G N 0.547 109.409 108.800 0.103 0.000 2.596 415 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.295 415 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.295 415 G C 1.037 175.984 174.900 0.079 0.000 1.240 415 G CA 1.708 46.849 45.100 0.068 0.000 0.985 415 G HN 1.231 nan 8.290 nan 0.000 0.555 416 T N -1.227 113.362 114.554 0.058 0.000 2.962 416 T HA 0.334 4.682 4.350 -0.002 0.000 0.270 416 T C 2.691 177.419 174.700 0.047 0.000 1.088 416 T CA 1.992 64.119 62.100 0.045 0.000 1.127 416 T CB -0.276 68.611 68.868 0.032 0.000 0.883 416 T HN 2.810 nan 8.240 nan 0.000 0.493 417 G N 1.200 110.039 108.800 0.066 0.000 2.157 417 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.248 417 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.248 417 G C 0.013 174.916 174.900 0.006 0.000 0.979 417 G CA 0.061 45.182 45.100 0.036 0.000 0.650 417 G HN 0.669 nan 8.290 nan 0.000 0.529 418 I N 1.284 121.864 120.570 0.018 0.000 2.315 418 I HA 0.422 4.591 4.170 -0.002 0.000 0.291 418 I C 0.614 176.738 176.117 0.012 0.000 1.006 418 I CA -0.962 60.344 61.300 0.009 0.000 1.265 418 I CB 1.638 39.646 38.000 0.012 0.000 1.387 418 I HN -0.125 nan 8.210 nan 0.000 0.475 419 V N 5.853 125.770 119.914 0.004 0.000 2.509 419 V HA 0.353 4.472 4.120 -0.002 0.000 0.284 419 V C 0.670 176.768 176.094 0.008 0.000 1.047 419 V CA -0.637 61.667 62.300 0.007 0.000 0.952 419 V CB 1.635 33.458 31.823 -0.000 0.000 0.988 419 V HN 0.851 nan 8.190 nan 0.000 0.469 420 A N 4.784 127.611 122.820 0.011 0.000 2.544 420 A HA 0.595 4.913 4.320 -0.002 0.000 0.301 420 A C 1.211 178.800 177.584 0.008 0.000 1.368 420 A CA 0.504 52.547 52.037 0.011 0.000 1.045 420 A CB -0.968 18.041 19.000 0.014 0.000 1.129 420 A HN 1.774 nan 8.150 nan 0.000 0.540 421 G N 2.038 110.841 108.800 0.006 0.000 2.634 421 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.309 421 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.309 421 G C 0.449 175.351 174.900 0.003 0.000 1.265 421 G CA 0.552 45.654 45.100 0.004 0.000 0.998 421 G HN 0.691 nan 8.290 nan 0.000 0.551 422 E N 1.381 121.583 120.200 0.003 0.000 2.370 422 E HA 0.232 4.580 4.350 -0.002 0.000 0.194 422 E C 2.157 178.760 176.600 0.005 0.000 1.057 422 E CA 0.834 57.236 56.400 0.003 0.000 1.011 422 E CB 0.238 29.939 29.700 0.002 0.000 1.132 422 E HN 0.580 nan 8.360 nan 0.000 0.450 423 S N -1.036 114.668 115.700 0.007 0.000 2.478 423 S HA 0.110 4.579 4.470 -0.002 0.000 0.222 423 S C 1.721 176.327 174.600 0.011 0.000 1.008 423 S CA 0.611 58.817 58.200 0.010 0.000 0.928 423 S CB 0.137 63.344 63.200 0.012 0.000 0.781 423 S HN 0.276 nan 8.310 nan 0.000 0.518 424 G N 1.126 109.932 108.800 0.009 0.000 2.162 424 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.260 424 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.260 424 G C -0.004 174.905 174.900 0.016 0.000 0.976 424 G CA 0.388 45.494 45.100 0.010 0.000 0.655 424 G HN 0.614 nan 8.290 nan 0.000 0.533 425 I N 1.335 121.915 120.570 0.017 0.000 2.315 425 I HA 0.376 4.544 4.170 -0.002 0.000 0.291 425 I C 0.983 177.114 176.117 0.024 0.000 1.006 425 I CA -0.813 60.500 61.300 0.022 0.000 1.265 425 I CB 1.131 39.144 38.000 0.022 0.000 1.387 425 I HN -0.036 nan 8.210 nan 0.000 0.475 426 L N 6.943 128.185 121.223 0.031 0.000 2.426 426 L HA 0.297 4.636 4.340 -0.002 0.000 0.271 426 L C -0.236 176.653 176.870 0.031 0.000 1.169 426 L CA -0.263 54.601 54.840 0.040 0.000 0.836 426 L CB 0.633 42.736 42.059 0.074 0.000 1.112 426 L HN 0.433 nan 8.230 nan 0.000 0.465 427 L N 2.897 124.140 121.223 0.032 0.000 2.295 427 L HA 0.289 4.627 4.340 -0.002 0.000 0.285 427 L C 0.096 176.984 176.870 0.029 0.000 1.035 427 L CA -0.799 54.057 54.840 0.027 0.000 0.806 427 L CB 1.538 43.613 42.059 0.026 0.000 1.214 427 L HN 0.675 nan 8.230 nan 0.000 0.426 428 N N 1.220 119.933 118.700 0.021 0.000 2.415 428 N HA 0.007 4.746 4.740 -0.002 0.000 0.248 428 N C -0.212 175.315 175.510 0.029 0.000 1.271 428 N CA -0.417 52.644 53.050 0.019 0.000 0.913 428 N CB 0.309 38.803 38.487 0.010 0.000 1.129 428 N HN 0.597 nan 8.380 nan 0.000 0.444 429 N N -0.834 117.883 118.700 0.030 0.000 2.541 429 N HA 0.145 4.883 4.740 -0.002 0.000 0.297 429 N C -0.669 174.863 175.510 0.036 0.000 1.503 429 N CA -0.558 52.512 53.050 0.034 0.000 0.919 429 N CB 0.312 38.816 38.487 0.027 0.000 1.305 429 N HN 0.582 nan 8.380 nan 0.000 0.501 433 D N -0.165 120.252 120.400 0.028 0.000 2.347 433 D HA 0.063 4.701 4.640 -0.002 0.000 0.215 433 D C 0.197 176.477 176.300 -0.033 0.000 0.976 433 D CA 0.492 54.488 54.000 -0.005 0.000 0.884 433 D CB 0.045 40.796 40.800 -0.081 0.000 0.915 433 D HN 0.207 nan 8.370 nan 0.000 0.526 434 F N 0.613 120.593 119.950 0.050 0.000 2.380 434 F HA 0.123 4.649 4.527 -0.003 0.000 0.325 434 F C 1.241 177.065 175.800 0.040 0.000 1.136 434 F CA -0.764 57.261 58.000 0.041 0.000 1.171 434 F CB 0.869 39.888 39.000 0.031 0.000 1.230 434 F HN -0.403 nan 8.300 nan 0.000 0.554 435 S N 1.662 117.539 115.700 0.295 0.000 2.430 435 S HA 0.410 4.878 4.470 -0.002 0.000 0.282 435 S C 0.861 175.537 174.600 0.126 0.000 1.186 435 S CA -0.217 58.082 58.200 0.165 0.000 1.060 435 S CB 0.320 63.601 63.200 0.135 0.000 0.966 435 S HN 0.749 nan 8.310 nan 0.000 0.501 436 A N 5.159 128.037 122.820 0.097 0.000 1.969 436 A HA 0.185 4.504 4.320 -0.002 0.000 0.218 436 A C 0.963 178.567 177.584 0.033 0.000 1.169 436 A CA 0.943 53.014 52.037 0.057 0.000 0.635 436 A CB 0.000 19.029 19.000 0.048 0.000 0.810 436 A HN 0.724 nan 8.150 nan 0.000 0.445 437 K N -0.678 119.746 120.400 0.039 0.000 2.570 437 K HA 0.369 4.688 4.320 -0.002 0.000 0.256 437 K C -3.324 173.299 176.600 0.038 0.000 0.939 437 K CA -2.002 54.302 56.287 0.029 0.000 0.833 437 K CB 1.729 34.241 32.500 0.020 0.000 1.318 437 K HN -0.182 nan 8.250 nan 0.000 0.433 438 P HA 0.002 nan 4.420 nan 0.000 0.260 438 P C 0.394 177.720 177.300 0.044 0.000 1.172 438 P CA 1.514 64.641 63.100 0.046 0.000 0.760 438 P CB 0.555 32.279 31.700 0.039 0.000 0.773 439 G N 1.566 110.400 108.800 0.055 0.000 2.199 439 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.254 439 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.254 439 G C 0.053 174.972 174.900 0.031 0.000 0.982 439 G CA -0.089 45.038 45.100 0.045 0.000 0.632 439 G HN 0.529 nan 8.290 nan 0.000 0.529 440 V N 3.671 123.606 119.914 0.035 0.000 2.383 440 V HA 0.499 4.618 4.120 -0.002 0.000 0.275 440 V C -1.082 175.033 176.094 0.035 0.000 1.036 440 V CA -1.378 60.938 62.300 0.026 0.000 0.889 440 V CB 1.475 33.311 31.823 0.022 0.000 0.985 440 V HN 0.284 nan 8.190 nan 0.000 0.459 441 P HA 0.169 nan 4.420 nan 0.000 0.272 441 P C -0.656 176.659 177.300 0.026 0.000 1.223 441 P CA -0.196 62.925 63.100 0.036 0.000 0.784 441 P CB 0.973 32.686 31.700 0.022 0.000 0.923 442 N N 1.205 119.926 118.700 0.035 0.000 2.593 442 N HA 0.000 4.739 4.740 -0.002 0.000 0.304 442 N C 1.133 176.601 175.510 -0.070 0.000 1.296 442 N CA -0.675 52.373 53.050 -0.003 0.000 0.950 442 N CB -0.528 37.974 38.487 0.025 0.000 1.127 442 N HN 0.112 nan 8.380 nan 0.000 0.587 443 V N -0.400 119.395 119.914 -0.198 0.000 2.546 443 V HA -0.225 3.894 4.120 -0.002 0.000 0.254 443 V C 0.804 176.674 176.094 -0.372 0.000 1.076 443 V CA 1.701 63.793 62.300 -0.347 0.000 1.087 443 V CB -1.006 30.483 31.823 -0.557 0.000 0.674 443 V HN 0.573 nan 8.190 nan 0.000 0.470 444 Y N 0.113 120.424 120.300 0.019 0.000 2.457 444 Y HA 0.489 5.038 4.550 -0.002 0.000 0.263 444 Y C 1.843 177.765 175.900 0.037 0.000 1.164 444 Y CA 0.076 58.188 58.100 0.020 0.000 1.274 444 Y CB 0.018 38.488 38.460 0.016 0.000 1.097 444 Y HN 0.302 nan 8.280 nan 0.000 0.523 445 G N 0.198 109.074 108.800 0.126 0.000 2.176 445 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.253 445 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.253 445 G C 0.102 175.075 174.900 0.122 0.000 0.979 445 G CA -0.019 45.142 45.100 0.102 0.000 0.641 445 G HN 0.246 nan 8.290 nan 0.000 0.530 446 L N 0.650 121.967 121.223 0.157 0.000 2.436 446 L HA 0.626 4.965 4.340 -0.002 0.000 0.265 446 L C 1.032 177.981 176.870 0.133 0.000 1.168 446 L CA -0.518 54.417 54.840 0.159 0.000 0.815 446 L CB 1.321 43.481 42.059 0.169 0.000 1.109 446 L HN 0.346 nan 8.230 nan 0.000 0.462 447 V N -0.887 119.117 119.914 0.150 0.000 3.040 447 V HA 1.069 5.188 4.120 -0.002 0.000 0.312 447 V C -0.198 175.982 176.094 0.142 0.000 1.115 447 V CA -0.224 62.157 62.300 0.135 0.000 0.998 447 V CB 1.565 33.468 31.823 0.134 0.000 1.042 447 V HN 0.853 nan 8.190 nan 0.000 0.433 448 G N -0.203 108.670 108.800 0.121 0.000 2.682 448 G HA2 0.861 4.819 3.960 -0.002 0.000 0.303 448 G HA3 0.861 4.819 3.960 -0.002 0.000 0.303 448 G C -0.373 174.585 174.900 0.096 0.000 1.341 448 G CA 0.000 45.167 45.100 0.112 0.000 0.784 448 G HN 1.449 nan 8.290 nan 0.000 0.497 449 G N -1.464 107.387 108.800 0.085 0.000 3.418 449 G HA2 0.409 4.368 3.960 -0.002 0.000 0.179 449 G HA3 0.409 4.368 3.960 -0.002 0.000 0.179 449 G C 0.049 174.985 174.900 0.060 0.000 1.212 449 G CA 0.617 45.757 45.100 0.067 0.000 0.935 449 G HN 0.383 nan 8.290 nan 0.000 0.716 450 D N 0.754 121.183 120.400 0.048 0.000 2.149 450 D HA -0.006 4.632 4.640 -0.002 0.000 0.201 450 D C 2.701 179.032 176.300 0.052 0.000 0.972 450 D CA 1.209 55.234 54.000 0.040 0.000 0.835 450 D CB -0.130 40.687 40.800 0.029 0.000 0.966 450 D HN 0.283 nan 8.370 nan 0.000 0.476 451 A N 1.246 124.100 122.820 0.057 0.000 1.892 451 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 451 A C 1.809 179.452 177.584 0.099 0.000 1.188 451 A CA 1.417 53.492 52.037 0.064 0.000 0.631 451 A CB -0.627 18.404 19.000 0.052 0.000 0.822 451 A HN 0.233 nan 8.150 nan 0.000 0.447 452 N N -0.477 118.296 118.700 0.122 0.000 2.321 452 N HA 0.376 5.114 4.740 -0.002 0.000 0.242 452 N C 0.048 175.724 175.510 0.276 0.000 1.141 452 N CA 0.126 53.296 53.050 0.200 0.000 0.864 452 N CB -0.007 38.575 38.487 0.158 0.000 1.100 452 N HN 0.452 nan 8.380 nan 0.000 0.510 453 A N 0.509 123.418 122.820 0.149 0.000 2.371 453 A HA 0.299 4.618 4.320 -0.002 0.000 0.257 453 A C 0.550 178.046 177.584 -0.146 0.000 1.089 453 A CA -0.277 51.788 52.037 0.047 0.000 0.794 453 A CB 0.695 19.696 19.000 0.002 0.000 1.029 453 A HN 0.092 nan 8.150 nan 0.000 0.488 454 V N 1.203 120.881 119.914 -0.394 0.000 2.788 454 V HA 0.437 4.556 4.120 -0.002 0.000 0.307 454 V C 1.042 176.808 176.094 -0.547 0.000 1.069 454 V CA 1.276 63.002 62.300 -0.955 0.000 1.173 454 V CB 0.599 32.063 31.823 -0.599 0.000 0.925 454 V HN 1.296 nan 8.190 nan 0.000 0.492 455 G N 5.120 113.579 108.800 -0.569 0.000 2.732 455 G HA2 0.604 4.563 3.960 -0.002 0.000 0.296 455 G HA3 0.604 4.563 3.960 -0.002 0.000 0.296 455 G C -3.185 171.629 174.900 -0.143 0.000 1.448 455 G CA -0.962 43.998 45.100 -0.234 0.000 0.911 455 G HN 0.549 nan 8.290 nan 0.000 0.528 456 P HA 0.100 nan 4.420 nan 0.000 0.268 456 P C 0.036 177.345 177.300 0.014 0.000 1.204 456 P CA 0.155 63.241 63.100 -0.024 0.000 0.768 456 P CB 0.705 32.393 31.700 -0.019 0.000 0.842 457 N N -1.239 117.486 118.700 0.042 0.000 2.815 457 N HA -0.190 4.549 4.740 -0.002 0.000 0.247 457 N C 0.224 175.791 175.510 0.095 0.000 1.030 457 N CA 1.219 54.306 53.050 0.061 0.000 0.881 457 N CB -1.353 37.158 38.487 0.041 0.000 1.134 457 N HN 0.601 nan 8.380 nan 0.000 0.582 458 K N 1.088 121.571 120.400 0.139 0.000 2.144 458 K HA 0.303 4.621 4.320 -0.002 0.000 0.270 458 K C -0.001 176.796 176.600 0.328 0.000 1.005 458 K CA -0.314 56.107 56.287 0.223 0.000 0.932 458 K CB 0.723 33.364 32.500 0.235 0.000 1.021 458 K HN 0.043 nan 8.250 nan 0.000 0.462 459 R N 4.210 124.828 120.500 0.196 0.000 2.229 459 R HA 0.252 4.591 4.340 -0.002 0.000 0.328 459 R C -2.145 174.087 176.300 -0.113 0.000 1.009 459 R CA -1.815 54.317 56.100 0.054 0.000 0.864 459 R CB 0.912 31.224 30.300 0.020 0.000 1.085 459 R HN 0.513 nan 8.270 nan 0.000 0.453 460 P HA -0.040 nan 4.420 nan 0.000 0.271 460 P C -0.469 176.595 177.300 -0.393 0.000 1.216 460 P CA -0.487 61.980 63.100 -1.055 0.000 0.776 460 P CB 0.755 31.580 31.700 -1.458 0.000 0.881 461 L N 2.307 123.383 121.223 -0.245 0.000 2.490 461 L HA 0.179 4.518 4.340 -0.002 0.000 0.274 461 L C 0.530 177.345 176.870 -0.092 0.000 1.201 461 L CA 1.040 55.820 54.840 -0.100 0.000 0.869 461 L CB 0.206 42.248 42.059 -0.028 0.000 1.123 461 L HN 0.470 nan 8.230 nan 0.000 0.484 462 S N 2.511 118.173 115.700 -0.064 0.000 2.600 462 S HA 0.796 5.264 4.470 -0.002 0.000 0.300 462 S C -0.400 174.171 174.600 -0.048 0.000 1.087 462 S CA -0.598 57.568 58.200 -0.057 0.000 0.965 462 S CB 1.397 64.564 63.200 -0.055 0.000 1.089 462 S HN 0.777 nan 8.310 nan 0.000 0.496 466 P HA 0.248 nan 4.420 nan 0.000 0.264 466 P C -0.494 176.786 177.300 -0.034 0.000 1.193 466 P CA 0.435 63.532 63.100 -0.005 0.000 0.763 466 P CB 0.596 32.334 31.700 0.063 0.000 0.810 467 T N 3.883 118.403 114.554 -0.058 0.000 2.900 467 T HA 0.637 4.986 4.350 -0.002 0.000 0.295 467 T C -0.069 174.620 174.700 -0.019 0.000 1.044 467 T CA -0.393 61.682 62.100 -0.041 0.000 0.995 467 T CB 1.138 69.969 68.868 -0.061 0.000 1.072 467 T HN 0.249 nan 8.240 nan 0.000 0.473 468 I N 2.123 122.694 120.570 0.002 0.000 2.512 468 I HA 0.443 4.611 4.170 -0.002 0.000 0.287 468 I C -0.845 175.303 176.117 0.052 0.000 1.069 468 I CA -1.013 60.300 61.300 0.022 0.000 1.056 468 I CB 2.097 40.112 38.000 0.026 0.000 1.229 468 I HN 0.276 nan 8.210 nan 0.000 0.429 469 V N 6.815 126.786 119.914 0.095 0.000 2.472 469 V HA 0.451 4.569 4.120 -0.002 0.000 0.290 469 V C -0.020 176.219 176.094 0.241 0.000 1.037 469 V CA -0.706 61.699 62.300 0.176 0.000 0.908 469 V CB 2.001 33.996 31.823 0.287 0.000 0.985 469 V HN 0.374 nan 8.190 nan 0.000 0.454 470 V N 4.477 124.489 119.914 0.163 0.000 2.483 470 V HA 0.539 4.657 4.120 -0.002 0.000 0.295 470 V C -0.092 176.023 176.094 0.035 0.000 1.035 470 V CA -0.735 61.639 62.300 0.124 0.000 0.896 470 V CB 1.680 33.537 31.823 0.058 0.000 0.986 470 V HN 0.882 nan 8.190 nan 0.000 0.447 471 K N 2.885 123.274 120.400 -0.018 0.000 2.471 471 K HA 0.340 4.659 4.320 -0.002 0.000 0.252 471 K C -0.630 175.880 176.600 -0.149 0.000 0.938 471 K CA -0.498 55.642 56.287 -0.246 0.000 0.796 471 K CB 1.201 33.263 32.500 -0.730 0.000 1.161 471 K HN 0.759 nan 8.250 nan 0.000 0.425 472 D N 3.275 123.590 120.400 -0.141 0.000 2.751 472 D HA -0.195 4.444 4.640 -0.002 0.000 0.233 472 D C 0.616 176.890 176.300 -0.044 0.000 1.149 472 D CA 1.775 55.722 54.000 -0.088 0.000 0.682 472 D CB -1.030 39.716 40.800 -0.090 0.000 1.068 472 D HN 1.116 nan 8.370 nan 0.000 0.429 473 G N -0.608 108.172 108.800 -0.032 0.000 2.184 473 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.264 473 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.264 473 G C 0.274 175.182 174.900 0.013 0.000 0.975 473 G CA 0.999 46.094 45.100 -0.009 0.000 0.642 473 G HN 0.501 nan 8.290 nan 0.000 0.536 474 K N 0.284 120.700 120.400 0.027 0.000 2.318 474 K HA 0.551 4.870 4.320 -0.002 0.000 0.249 474 K C 0.029 176.696 176.600 0.111 0.000 0.942 474 K CA -0.652 55.671 56.287 0.060 0.000 0.808 474 K CB 1.494 34.033 32.500 0.064 0.000 1.189 474 K HN 0.036 nan 8.250 nan 0.000 0.428 475 T N 1.423 116.041 114.554 0.107 0.000 2.905 475 T HA -0.087 4.261 4.350 -0.002 0.000 0.299 475 T C -0.015 174.818 174.700 0.222 0.000 1.024 475 T CA 0.627 62.806 62.100 0.131 0.000 1.151 475 T CB 0.166 69.082 68.868 0.081 0.000 0.987 475 T HN 0.695 nan 8.240 nan 0.000 0.535 476 W N 4.221 125.528 121.300 0.011 0.000 3.520 476 W HA 0.508 5.167 4.660 -0.002 0.000 0.223 476 W C -0.917 175.614 176.519 0.020 0.000 1.110 476 W CA -0.272 57.082 57.345 0.016 0.000 1.552 476 W CB 0.402 29.863 29.460 0.003 0.000 0.775 476 W HN 0.486 nan 8.180 nan 0.000 0.794 477 L N 1.876 123.044 121.223 -0.091 0.000 2.409 477 L HA 0.665 5.004 4.340 -0.002 0.000 0.272 477 L C -1.531 175.280 176.870 -0.098 0.000 0.980 477 L CA -1.053 53.613 54.840 -0.289 0.000 0.826 477 L CB 1.928 43.721 42.059 -0.444 0.000 1.268 477 L HN -0.222 nan 8.230 nan 0.000 0.407 478 V N 4.437 124.296 119.914 -0.091 0.000 2.407 478 V HA 0.801 4.920 4.120 -0.002 0.000 0.291 478 V C -0.008 176.073 176.094 -0.022 0.000 1.018 478 V CA -0.162 62.123 62.300 -0.026 0.000 0.842 478 V CB 1.241 33.066 31.823 0.004 0.000 0.996 478 V HN 0.929 nan 8.190 nan 0.000 0.426 479 T N 2.614 117.143 114.554 -0.042 0.000 2.647 479 T HA 0.929 5.278 4.350 -0.002 0.000 0.295 479 T C -0.419 174.036 174.700 -0.408 0.000 1.126 479 T CA 0.205 62.233 62.100 -0.120 0.000 1.040 479 T CB 1.993 70.778 68.868 -0.138 0.000 1.472 479 T HN 1.414 nan 8.240 nan 0.000 0.500 480 G N 0.278 108.659 108.800 -0.698 0.000 2.336 480 G HA2 0.496 4.455 3.960 -0.002 0.000 0.300 480 G HA3 0.496 4.455 3.960 -0.002 0.000 0.300 480 G C -1.126 173.345 174.900 -0.716 0.000 1.375 480 G CA 0.451 44.920 45.100 -1.052 0.000 0.885 480 G HN 1.309 nan 8.290 nan 0.000 0.599 481 S N -0.231 115.240 115.700 -0.382 0.000 2.597 481 S HA 0.827 5.295 4.470 -0.002 0.000 0.274 481 S C -3.085 171.480 174.600 -0.059 0.000 1.132 481 S CA -0.184 57.941 58.200 -0.126 0.000 0.835 481 S CB 2.180 65.308 63.200 -0.120 0.000 1.092 481 S HN 0.674 nan 8.310 nan 0.000 0.457 482 P HA 0.653 nan 4.420 nan 0.000 0.297 482 P C 0.385 177.627 177.300 -0.098 0.000 1.307 482 P CA 0.423 63.496 63.100 -0.046 0.000 0.773 482 P CB 0.875 32.566 31.700 -0.014 0.000 1.265 483 G N -2.748 105.966 108.800 -0.143 0.000 2.200 483 G HA2 0.160 4.118 3.960 -0.002 0.000 0.145 483 G HA3 0.160 4.118 3.960 -0.002 0.000 0.145 483 G C 0.623 175.333 174.900 -0.316 0.000 1.021 483 G CA 0.425 45.416 45.100 -0.182 0.000 0.720 483 G HN 0.850 nan 8.290 nan 0.000 0.494 484 G N 0.748 109.266 108.800 -0.471 0.000 2.672 484 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.324 484 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.324 484 G C 1.950 176.594 174.900 -0.428 0.000 1.286 484 G CA 2.853 47.469 45.100 -0.806 0.000 1.004 484 G HN 2.013 nan 8.290 nan 0.000 0.548 485 S N 0.097 115.593 115.700 -0.341 0.000 2.402 485 S HA -0.166 4.303 4.470 -0.002 0.000 0.233 485 S C 2.104 176.664 174.600 -0.068 0.000 1.030 485 S CA 2.176 60.325 58.200 -0.085 0.000 1.003 485 S CB -0.214 63.029 63.200 0.071 0.000 0.813 485 S HN 0.699 nan 8.310 nan 0.000 0.477 486 R N 0.927 121.285 120.500 -0.237 0.000 2.307 486 R HA 0.413 4.752 4.340 -0.002 0.000 0.199 486 R C 1.897 178.097 176.300 -0.167 0.000 1.000 486 R CA 0.469 56.363 56.100 -0.344 0.000 1.023 486 R CB -0.794 29.195 30.300 -0.518 0.000 0.908 486 R HN 0.510 nan 8.270 nan 0.000 0.473 487 I N 0.253 120.736 120.570 -0.146 0.000 2.151 487 I HA -0.347 3.822 4.170 -0.002 0.000 0.243 487 I C 1.878 177.944 176.117 -0.084 0.000 1.080 487 I CA 1.575 62.803 61.300 -0.119 0.000 1.339 487 I CB -0.316 37.610 38.000 -0.123 0.000 1.039 487 I HN 0.120 nan 8.210 nan 0.000 0.409 488 I N 0.701 121.241 120.570 -0.051 0.000 2.118 488 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 488 I C 2.772 178.873 176.117 -0.027 0.000 1.070 488 I CA 2.308 63.590 61.300 -0.030 0.000 1.327 488 I CB -0.771 37.229 38.000 -0.000 0.000 1.034 488 I HN 0.422 nan 8.210 nan 0.000 0.405 489 T N -3.022 111.538 114.554 0.011 0.000 2.904 489 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 489 T C 1.785 176.439 174.700 -0.076 0.000 1.059 489 T CA 1.555 63.644 62.100 -0.019 0.000 1.137 489 T CB -0.680 68.241 68.868 0.088 0.000 0.879 489 T HN 0.220 nan 8.240 nan 0.000 0.467 490 T N 1.914 116.424 114.554 -0.072 0.000 2.737 490 T HA -0.021 4.328 4.350 -0.002 0.000 0.265 490 T C 2.131 176.785 174.700 -0.078 0.000 1.038 490 T CA 1.242 63.295 62.100 -0.079 0.000 1.144 490 T CB -0.567 68.250 68.868 -0.086 0.000 0.866 490 T HN 0.234 nan 8.240 nan 0.000 0.434 491 V N 1.682 121.543 119.914 -0.088 0.000 2.343 491 V HA -0.108 4.011 4.120 -0.002 0.000 0.247 491 V C 2.405 178.458 176.094 -0.069 0.000 1.051 491 V CA 1.257 63.501 62.300 -0.093 0.000 1.036 491 V CB -0.696 31.063 31.823 -0.107 0.000 0.654 491 V HN 0.331 nan 8.190 nan 0.000 0.451 492 L N 0.053 121.238 121.223 -0.063 0.000 2.012 492 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 492 L C 1.684 178.526 176.870 -0.046 0.000 1.073 492 L CA 1.710 56.518 54.840 -0.053 0.000 0.748 492 L CB -0.553 41.471 42.059 -0.059 0.000 0.891 492 L HN 0.419 nan 8.230 nan 0.000 0.431 496 V N 1.595 121.475 119.914 -0.057 0.000 2.358 496 V HA -0.184 3.934 4.120 -0.002 0.000 0.246 496 V C 2.311 178.239 176.094 -0.276 0.000 1.047 496 V CA 2.723 64.918 62.300 -0.176 0.000 1.035 496 V CB -0.690 31.033 31.823 -0.167 0.000 0.658 496 V HN 0.584 nan 8.190 nan 0.000 0.452 497 N N 0.296 118.955 118.700 -0.067 0.000 2.149 497 N HA -0.133 4.605 4.740 -0.002 0.000 0.188 497 N C 2.071 177.629 175.510 0.080 0.000 1.019 497 N CA 1.821 54.938 53.050 0.110 0.000 0.857 497 N CB -0.374 38.218 38.487 0.174 0.000 0.997 497 N HN 0.423 nan 8.380 nan 0.000 0.426 498 S N 0.506 116.238 115.700 0.053 0.000 2.362 498 S HA 0.138 4.606 4.470 -0.002 0.000 0.221 498 S C 2.080 176.827 174.600 0.246 0.000 1.032 498 S CA 0.481 58.759 58.200 0.130 0.000 0.973 498 S CB 0.076 63.309 63.200 0.056 0.000 0.849 498 S HN 0.231 nan 8.310 nan 0.000 0.465 499 I N 1.479 122.148 120.570 0.166 0.000 2.296 499 I HA -0.090 4.079 4.170 -0.002 0.000 0.242 499 I C 1.829 177.932 176.117 -0.025 0.000 1.087 499 I CA 1.035 62.387 61.300 0.086 0.000 1.393 499 I CB -0.267 37.754 38.000 0.034 0.000 1.093 499 I HN 0.171 nan 8.210 nan 0.000 0.421 500 D N 0.194 120.501 120.400 -0.155 0.000 2.137 500 D HA -0.113 4.526 4.640 -0.002 0.000 0.202 500 D C 1.775 178.040 176.300 -0.058 0.000 0.970 500 D CA 1.459 55.330 54.000 -0.215 0.000 0.837 500 D CB -0.000 40.516 40.800 -0.473 0.000 0.981 500 D HN 0.329 nan 8.370 nan 0.000 0.475 501 Y N 0.094 120.434 120.300 0.067 0.000 2.462 501 Y HA 0.328 4.877 4.550 -0.002 0.000 0.261 501 Y C 1.732 177.665 175.900 0.054 0.000 1.146 501 Y CA -0.382 57.753 58.100 0.058 0.000 1.283 501 Y CB -0.237 38.261 38.460 0.064 0.000 1.090 501 Y HN -0.059 nan 8.280 nan 0.000 0.526 502 G N 1.284 110.189 108.800 0.175 0.000 2.305 502 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.287 502 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.287 502 G C -0.113 174.858 174.900 0.119 0.000 1.036 502 G CA 0.106 45.287 45.100 0.135 0.000 0.887 502 G HN 0.306 nan 8.290 nan 0.000 0.505 503 L N 0.304 121.605 121.223 0.130 0.000 2.350 503 L HA 0.334 4.673 4.340 -0.002 0.000 0.275 503 L C 1.008 177.899 176.870 0.035 0.000 1.099 503 L CA -0.913 53.978 54.840 0.086 0.000 0.808 503 L CB 0.753 42.877 42.059 0.108 0.000 1.149 503 L HN 0.497 nan 8.230 nan 0.000 0.442 504 N N 1.363 120.063 118.700 0.001 0.000 2.371 504 N HA -0.028 4.710 4.740 -0.002 0.000 0.243 504 N C 0.682 176.161 175.510 -0.052 0.000 1.287 504 N CA -0.427 52.592 53.050 -0.052 0.000 0.911 504 N CB 0.726 39.176 38.487 -0.062 0.000 1.142 504 N HN 0.359 nan 8.380 nan 0.000 0.451 505 V N 0.277 120.138 119.914 -0.090 0.000 2.453 505 V HA -0.270 3.849 4.120 -0.002 0.000 0.252 505 V C 2.084 178.159 176.094 -0.031 0.000 1.068 505 V CA 2.618 64.871 62.300 -0.078 0.000 1.070 505 V CB -1.312 30.458 31.823 -0.088 0.000 0.664 505 V HN 0.865 nan 8.190 nan 0.000 0.461 506 A N -0.970 121.844 122.820 -0.009 0.000 1.897 506 A HA -0.168 4.150 4.320 -0.002 0.000 0.215 506 A C 2.048 179.634 177.584 0.002 0.000 1.181 506 A CA 1.548 53.587 52.037 0.003 0.000 0.620 506 A CB -0.492 18.517 19.000 0.015 0.000 0.821 506 A HN 0.663 nan 8.150 nan 0.000 0.443 507 E N -0.078 120.124 120.200 0.004 0.000 2.051 507 E HA -0.137 4.211 4.350 -0.002 0.000 0.192 507 E C 2.312 178.925 176.600 0.021 0.000 0.991 507 E CA 1.020 57.427 56.400 0.012 0.000 0.799 507 E CB -0.297 29.414 29.700 0.018 0.000 0.748 507 E HN 0.601 nan 8.360 nan 0.000 0.449 508 A N 0.740 123.573 122.820 0.022 0.000 1.933 508 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 508 A C 2.351 179.947 177.584 0.021 0.000 1.175 508 A CA 1.886 53.944 52.037 0.035 0.000 0.628 508 A CB -0.775 18.233 19.000 0.013 0.000 0.814 508 A HN 0.176 nan 8.150 nan 0.000 0.444 509 T N 0.296 114.851 114.554 0.002 0.000 2.857 509 T HA -0.070 4.278 4.350 -0.002 0.000 0.266 509 T C 1.626 176.326 174.700 -0.000 0.000 1.048 509 T CA 1.276 63.375 62.100 -0.002 0.000 1.139 509 T CB -0.310 68.555 68.868 -0.005 0.000 0.874 509 T HN 0.542 nan 8.240 nan 0.000 0.455 510 N N 1.079 119.778 118.700 -0.001 0.000 2.412 510 N HA 0.193 4.932 4.740 -0.002 0.000 0.184 510 N C 0.584 176.081 175.510 -0.022 0.000 1.101 510 N CA -0.138 52.906 53.050 -0.010 0.000 0.881 510 N CB 0.182 38.663 38.487 -0.010 0.000 0.969 510 N HN 0.318 nan 8.380 nan 0.000 0.459 511 A N 2.820 125.636 122.820 -0.007 0.000 2.445 511 A HA 0.264 4.582 4.320 -0.002 0.000 0.242 511 A C -1.940 175.619 177.584 -0.041 0.000 1.075 511 A CA -0.907 51.119 52.037 -0.018 0.000 0.777 511 A CB -0.095 18.931 19.000 0.042 0.000 1.013 511 A HN 0.022 nan 8.150 nan 0.000 0.493 512 P HA 0.288 nan 4.420 nan 0.000 0.272 512 P C -0.792 176.548 177.300 0.068 0.000 1.223 512 P CA 0.015 62.966 63.100 -0.249 0.000 0.784 512 P CB 0.692 31.882 31.700 -0.849 0.000 0.923 513 R N 1.243 121.876 120.500 0.221 0.000 2.740 513 R HA 0.676 5.014 4.340 -0.002 0.000 0.282 513 R C -0.292 176.358 176.300 0.584 0.000 0.969 513 R CA -0.640 55.686 56.100 0.375 0.000 0.918 513 R CB 1.321 31.703 30.300 0.138 0.000 1.175 513 R HN 0.500 nan 8.270 nan 0.000 0.464 514 F N -1.117 119.021 119.950 0.313 0.000 2.611 514 F HA 0.656 5.182 4.527 -0.002 0.000 0.324 514 F C -0.649 175.279 175.800 0.212 0.000 1.061 514 F CA -0.926 57.185 58.000 0.185 0.000 0.954 514 F CB 1.803 40.765 39.000 -0.062 0.000 1.301 514 F HN 0.407 nan 8.300 nan 0.000 0.482 515 H N 0.765 119.904 119.070 0.115 0.000 3.094 515 H HA 0.314 4.868 4.556 -0.003 0.000 0.346 515 H C -2.259 173.144 175.328 0.126 0.000 1.238 515 H CA -0.475 55.583 56.048 0.017 0.000 1.209 515 H CB 1.898 31.652 29.762 -0.013 0.000 1.911 515 H HN 0.950 nan 8.280 nan 0.000 0.540 516 H N 3.786 122.490 119.070 -0.609 0.000 3.017 516 H HA 0.114 4.668 4.556 -0.002 0.000 0.340 516 H C -0.705 174.313 175.328 -0.517 0.000 1.014 516 H CA -0.278 55.530 56.048 -0.400 0.000 1.341 516 H CB 1.653 31.363 29.762 -0.087 0.000 1.739 516 H HN 0.794 nan 8.280 nan 0.000 0.506 517 Q N 3.768 123.500 119.800 -0.113 0.000 2.182 517 Q HA 0.149 4.488 4.340 -0.002 0.000 0.270 517 Q C 0.481 176.702 176.000 0.368 0.000 0.861 517 Q CA -0.602 55.256 55.803 0.090 0.000 1.098 517 Q CB 0.620 29.453 28.738 0.158 0.000 1.188 517 Q HN 0.711 nan 8.270 nan 0.000 0.464 518 W N 0.470 121.916 121.300 0.243 0.000 1.154 518 W HA -0.350 4.309 4.660 -0.001 0.000 0.250 518 W C -1.349 175.262 176.519 0.153 0.000 1.366 518 W CA 1.583 59.018 57.345 0.150 0.000 1.730 518 W CB -1.167 28.325 29.460 0.052 0.000 1.429 518 W HN 0.359 nan 8.180 nan 0.000 0.454 519 L N 1.906 123.154 121.223 0.042 0.000 2.349 519 L HA 0.520 4.858 4.340 -0.002 0.000 0.278 519 L C -1.807 175.053 176.870 -0.016 0.000 0.996 519 L CA -1.780 52.949 54.840 -0.186 0.000 0.825 519 L CB 1.105 42.902 42.059 -0.437 0.000 1.243 519 L HN -0.246 nan 8.230 nan 0.000 0.412 520 P HA 0.050 nan 4.420 nan 0.000 0.271 520 P C -0.783 176.473 177.300 -0.073 0.000 1.233 520 P CA -0.281 62.775 63.100 -0.074 0.000 0.789 520 P CB 0.505 32.177 31.700 -0.046 0.000 0.951 521 D N 1.616 121.976 120.400 -0.067 0.000 2.522 521 D HA 0.086 4.725 4.640 -0.002 0.000 0.218 521 D C -0.592 175.669 176.300 -0.065 0.000 1.149 521 D CA -0.198 53.820 54.000 0.030 0.000 0.981 521 D CB -0.483 40.343 40.800 0.042 0.000 1.041 521 D HN 0.392 nan 8.370 nan 0.000 0.518 522 E N 1.184 121.166 120.200 -0.363 0.000 2.366 522 E HA 0.311 4.660 4.350 -0.002 0.000 0.278 522 E C -1.111 175.127 176.600 -0.603 0.000 0.923 522 E CA -1.042 55.169 56.400 -0.316 0.000 0.761 522 E CB 1.338 30.948 29.700 -0.150 0.000 1.231 522 E HN 0.125 nan 8.360 nan 0.000 0.443 523 L N 2.941 124.029 121.223 -0.226 0.000 2.315 523 L HA 0.364 4.702 4.340 -0.002 0.000 0.278 523 L C 0.011 176.888 176.870 0.011 0.000 1.088 523 L CA -0.628 54.178 54.840 -0.056 0.000 0.899 523 L CB 0.213 42.331 42.059 0.097 0.000 1.277 523 L HN 0.592 nan 8.230 nan 0.000 0.431 524 R N 3.882 124.408 120.500 0.042 0.000 2.537 524 R HA 0.425 4.763 4.340 -0.002 0.000 0.280 524 R C -0.954 175.462 176.300 0.193 0.000 1.058 524 R CA -0.169 56.001 56.100 0.118 0.000 1.057 524 R CB 0.910 31.311 30.300 0.167 0.000 0.973 524 R HN 0.485 nan 8.270 nan 0.000 0.438 525 V N 0.064 120.088 119.914 0.184 0.000 3.078 525 V HA 0.551 4.669 4.120 -0.002 0.000 0.311 525 V C -0.690 175.569 176.094 0.276 0.000 1.138 525 V CA -1.023 61.451 62.300 0.290 0.000 1.007 525 V CB 2.062 34.031 31.823 0.244 0.000 1.045 525 V HN 0.862 nan 8.190 nan 0.000 0.432 526 E N 0.870 121.283 120.200 0.355 0.000 2.302 526 E HA 0.470 4.819 4.350 -0.002 0.000 0.255 526 E C -0.723 175.968 176.600 0.151 0.000 1.099 526 E CA -1.020 55.490 56.400 0.184 0.000 0.929 526 E CB 1.224 30.990 29.700 0.110 0.000 1.203 526 E HN 0.704 nan 8.360 nan 0.000 0.459 527 K N -0.314 120.116 120.400 0.050 0.000 2.258 527 K HA 0.360 4.679 4.320 -0.002 0.000 0.264 527 K C 0.594 177.132 176.600 -0.104 0.000 1.007 527 K CA 0.456 56.751 56.287 0.013 0.000 0.941 527 K CB 0.676 33.177 32.500 0.001 0.000 0.966 527 K HN 0.768 nan 8.250 nan 0.000 0.480 528 G N 1.113 109.837 108.800 -0.127 0.000 2.421 528 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.188 528 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.188 528 G C -0.487 174.209 174.900 -0.338 0.000 1.001 528 G CA -0.734 44.203 45.100 -0.272 0.000 0.693 528 G HN 0.384 nan 8.290 nan 0.000 0.479 529 F N 2.295 122.252 119.950 0.012 0.000 2.385 529 F HA 0.718 5.244 4.527 -0.003 0.000 0.336 529 F C 1.146 176.937 175.800 -0.014 0.000 1.100 529 F CA -0.307 57.689 58.000 -0.007 0.000 1.116 529 F CB 1.787 40.779 39.000 -0.014 0.000 1.166 529 F HN 0.039 nan 8.300 nan 0.000 0.511 530 S N 3.562 119.364 115.700 0.170 0.000 2.546 530 S HA 0.073 4.542 4.470 -0.002 0.000 0.290 530 S C -1.557 173.085 174.600 0.070 0.000 1.290 530 S CA -1.013 57.236 58.200 0.082 0.000 1.069 530 S CB 0.703 63.934 63.200 0.052 0.000 0.846 530 S HN 0.372 nan 8.310 nan 0.000 0.495 531 P HA -0.091 nan 4.420 nan 0.000 0.218 531 P C 0.799 178.110 177.300 0.019 0.000 1.148 531 P CA 1.043 64.163 63.100 0.033 0.000 0.822 531 P CB 0.093 31.807 31.700 0.024 0.000 0.784 532 D N -1.240 119.169 120.400 0.014 0.000 2.097 532 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 532 D C 1.844 178.141 176.300 -0.006 0.000 0.984 532 D CA 1.473 55.475 54.000 0.003 0.000 0.826 532 D CB -1.034 39.767 40.800 0.002 0.000 0.973 532 D HN 0.140 nan 8.370 nan 0.000 0.460 533 T N 1.800 116.352 114.554 -0.002 0.000 2.684 533 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 533 T C 2.245 176.914 174.700 -0.051 0.000 1.036 533 T CA 0.619 62.702 62.100 -0.028 0.000 1.148 533 T CB -0.347 68.511 68.868 -0.017 0.000 0.863 533 T HN 0.114 nan 8.240 nan 0.000 0.436 534 L N 1.159 122.365 121.223 -0.029 0.000 2.131 534 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 534 L C 2.674 179.524 176.870 -0.034 0.000 1.092 534 L CA 1.354 56.168 54.840 -0.042 0.000 0.759 534 L CB -0.545 41.514 42.059 0.000 0.000 0.903 534 L HN 0.446 nan 8.230 nan 0.000 0.435 535 K N 0.567 120.955 120.400 -0.020 0.000 2.103 535 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 535 K C 1.982 178.568 176.600 -0.023 0.000 1.052 535 K CA 1.121 57.399 56.287 -0.016 0.000 0.945 535 K CB -0.336 32.159 32.500 -0.008 0.000 0.722 535 K HN 0.244 nan 8.250 nan 0.000 0.443 536 L N 0.923 122.127 121.223 -0.032 0.000 2.017 536 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 536 L C 2.582 179.426 176.870 -0.043 0.000 1.073 536 L CA 0.729 55.548 54.840 -0.035 0.000 0.745 536 L CB -0.638 41.397 42.059 -0.041 0.000 0.894 536 L HN 0.182 nan 8.230 nan 0.000 0.432 537 L N 0.131 121.316 121.223 -0.063 0.000 2.013 537 L HA -0.229 4.109 4.340 -0.002 0.000 0.212 537 L C 2.629 179.476 176.870 -0.039 0.000 1.073 537 L CA 1.932 56.730 54.840 -0.070 0.000 0.753 537 L CB -1.152 40.839 42.059 -0.113 0.000 0.890 537 L HN 0.426 nan 8.230 nan 0.000 0.432 538 E N -0.464 119.718 120.200 -0.030 0.000 2.150 538 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 538 E C 2.185 178.778 176.600 -0.010 0.000 0.985 538 E CA 1.073 57.465 56.400 -0.014 0.000 0.814 538 E CB 0.022 29.716 29.700 -0.010 0.000 0.752 538 E HN 0.478 nan 8.360 nan 0.000 0.466 539 A N 1.757 124.568 122.820 -0.014 0.000 1.930 539 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 539 A C 1.926 179.504 177.584 -0.010 0.000 1.175 539 A CA 1.106 53.137 52.037 -0.011 0.000 0.627 539 A CB -0.189 18.803 19.000 -0.013 0.000 0.815 539 A HN 0.033 nan 8.150 nan 0.000 0.443 540 K N -1.616 118.775 120.400 -0.015 0.000 2.439 540 K HA 0.103 4.422 4.320 -0.002 0.000 0.197 540 K C 1.129 177.725 176.600 -0.005 0.000 1.041 540 K CA 0.600 56.879 56.287 -0.013 0.000 0.970 540 K CB -0.080 32.407 32.500 -0.022 0.000 0.773 540 K HN 0.678 nan 8.250 nan 0.000 0.479 541 G N 0.381 109.181 108.800 -0.001 0.000 2.192 541 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.193 541 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.193 541 G C -0.253 174.660 174.900 0.022 0.000 0.999 541 G CA -0.563 44.542 45.100 0.009 0.000 0.659 541 G HN 0.084 nan 8.290 nan 0.000 0.503 542 Q N 0.587 120.398 119.800 0.019 0.000 2.352 542 Q HA 0.332 4.671 4.340 -0.002 0.000 0.260 542 Q C 0.149 176.169 176.000 0.034 0.000 0.976 542 Q CA 0.209 56.038 55.803 0.044 0.000 0.881 542 Q CB 0.861 29.615 28.738 0.026 0.000 1.235 542 Q HN 0.174 nan 8.270 nan 0.000 0.419 543 K N 2.308 122.737 120.400 0.049 0.000 2.265 543 K HA 0.211 4.530 4.320 -0.002 0.000 0.242 543 K C -0.591 176.011 176.600 0.003 0.000 1.137 543 K CA -0.437 55.861 56.287 0.020 0.000 1.082 543 K CB -0.042 32.468 32.500 0.016 0.000 1.731 543 K HN 0.316 nan 8.250 nan 0.000 0.392 544 V N 1.740 121.655 119.914 0.002 0.000 2.557 544 V HA 0.057 4.176 4.120 -0.002 0.000 0.301 544 V C 0.578 176.677 176.094 0.008 0.000 1.026 544 V CA -0.063 62.237 62.300 -0.000 0.000 1.137 544 V CB 0.547 32.365 31.823 -0.009 0.000 0.917 544 V HN 0.600 nan 8.190 nan 0.000 0.484 545 A N 6.185 129.016 122.820 0.017 0.000 2.410 545 A HA 0.646 4.965 4.320 -0.002 0.000 0.289 545 A C -0.855 176.760 177.584 0.051 0.000 1.200 545 A CA -0.623 51.430 52.037 0.025 0.000 0.751 545 A CB 0.893 19.900 19.000 0.012 0.000 1.161 545 A HN 0.809 nan 8.150 nan 0.000 0.459 546 L N 2.923 124.179 121.223 0.055 0.000 2.433 546 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 546 L C 0.080 176.987 176.870 0.062 0.000 1.128 546 L CA 1.130 56.014 54.840 0.073 0.000 0.875 546 L CB -0.262 41.837 42.059 0.065 0.000 1.171 546 L HN 0.719 nan 8.230 nan 0.000 0.463 547 K N 3.117 123.560 120.400 0.072 0.000 2.213 547 K HA 0.344 4.662 4.320 -0.002 0.000 0.254 547 K C -0.923 175.708 176.600 0.052 0.000 1.062 547 K CA -1.080 55.240 56.287 0.055 0.000 0.884 547 K CB 1.054 33.586 32.500 0.052 0.000 1.437 547 K HN 0.583 nan 8.250 nan 0.000 0.464 548 E N 0.842 121.065 120.200 0.038 0.000 2.467 548 E HA 0.040 4.389 4.350 -0.002 0.000 0.264 548 E C -0.312 176.305 176.600 0.028 0.000 1.020 548 E CA -0.136 56.281 56.400 0.028 0.000 0.945 548 E CB 0.710 30.423 29.700 0.022 0.000 0.942 548 E HN 0.559 nan 8.360 nan 0.000 0.449 552 S N 0.065 115.755 115.700 -0.017 0.000 2.592 552 S HA 0.485 4.954 4.470 -0.002 0.000 0.151 552 S C 0.071 174.683 174.600 0.019 0.000 1.280 552 S CA 0.356 58.560 58.200 0.006 0.000 1.187 552 S CB -0.382 62.830 63.200 0.019 0.000 1.471 552 S HN 1.601 nan 8.310 nan 0.000 0.409 553 T N 2.088 116.641 114.554 -0.001 0.000 2.919 553 T HA 0.535 4.884 4.350 -0.002 0.000 0.302 553 T C -0.481 174.246 174.700 0.044 0.000 1.031 553 T CA -0.390 61.706 62.100 -0.007 0.000 1.127 553 T CB 0.945 69.790 68.868 -0.038 0.000 0.952 553 T HN 0.426 nan 8.240 nan 0.000 0.540 554 Q N 2.308 122.170 119.800 0.103 0.000 2.397 554 Q HA 0.449 4.788 4.340 -0.002 0.000 0.260 554 Q C -1.063 175.012 176.000 0.124 0.000 1.002 554 Q CA -0.430 55.451 55.803 0.130 0.000 0.716 554 Q CB 1.983 30.837 28.738 0.192 0.000 1.258 554 Q HN 0.837 nan 8.270 nan 0.000 0.477 555 S N 2.032 117.762 115.700 0.051 0.000 2.600 555 S HA 0.814 5.282 4.470 -0.002 0.000 0.300 555 S C 0.110 174.709 174.600 -0.000 0.000 1.087 555 S CA -0.565 57.644 58.200 0.014 0.000 0.965 555 S CB 1.810 64.986 63.200 -0.041 0.000 1.089 555 S HN 0.453 nan 8.310 nan 0.000 0.496 559 G N 4.580 113.576 108.800 0.327 0.000 2.527 559 G HA2 0.485 4.444 3.960 -0.002 0.000 0.248 559 G HA3 0.485 4.444 3.960 -0.002 0.000 0.248 559 G C -0.666 174.361 174.900 0.211 0.000 1.231 559 G CA -0.703 44.590 45.100 0.322 0.000 0.838 559 G HN 0.563 nan 8.290 nan 0.000 0.570 560 P HA -0.076 nan 4.420 nan 0.000 0.222 560 P C 0.313 177.661 177.300 0.080 0.000 1.147 560 P CA 1.112 64.277 63.100 0.109 0.000 0.790 560 P CB 0.348 32.092 31.700 0.072 0.000 0.780 561 D N -1.218 119.234 120.400 0.086 0.000 2.340 561 D HA 0.221 4.860 4.640 -0.002 0.000 0.220 561 D C 1.563 177.886 176.300 0.039 0.000 1.039 561 D CA 0.976 55.010 54.000 0.056 0.000 0.866 561 D CB -0.305 40.529 40.800 0.056 0.000 0.913 561 D HN 0.199 nan 8.370 nan 0.000 0.523 562 G N 0.702 109.532 108.800 0.050 0.000 2.213 562 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.236 562 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.236 562 G C 0.339 175.223 174.900 -0.026 0.000 0.991 562 G CA -0.046 45.062 45.100 0.013 0.000 0.629 562 G HN 0.327 nan 8.290 nan 0.000 0.517 563 E N 0.848 121.036 120.200 -0.021 0.000 2.414 563 E HA 0.511 4.860 4.350 -0.002 0.000 0.263 563 E C 0.539 176.990 176.600 -0.249 0.000 1.000 563 E CA -0.065 56.234 56.400 -0.169 0.000 0.914 563 E CB 0.210 29.804 29.700 -0.177 0.000 0.948 563 E HN 0.416 nan 8.360 nan 0.000 0.444 564 L N 4.948 125.938 121.223 -0.388 0.000 2.317 564 L HA 0.419 4.758 4.340 -0.002 0.000 0.281 564 L C -0.866 175.705 176.870 -0.499 0.000 1.024 564 L CA -0.958 53.710 54.840 -0.287 0.000 0.810 564 L CB 0.883 42.844 42.059 -0.163 0.000 1.240 564 L HN 0.590 nan 8.230 nan 0.000 0.427 565 Y N 0.904 121.174 120.300 -0.050 0.000 2.331 565 Y HA 0.683 5.232 4.550 -0.003 0.000 0.334 565 Y C 0.567 176.433 175.900 -0.057 0.000 0.960 565 Y CA -0.732 57.339 58.100 -0.048 0.000 1.130 565 Y CB 2.234 40.661 38.460 -0.055 0.000 1.164 565 Y HN 0.587 nan 8.280 nan 0.000 0.458 566 G N 0.920 109.764 108.800 0.074 0.000 2.569 566 G HA2 0.832 4.790 3.960 -0.002 0.000 0.300 566 G HA3 0.832 4.790 3.960 -0.002 0.000 0.300 566 G C -1.707 173.214 174.900 0.034 0.000 1.269 566 G CA -1.092 44.031 45.100 0.038 0.000 0.959 566 G HN 0.793 nan 8.290 nan 0.000 0.478 567 A N 0.192 123.025 122.820 0.022 0.000 2.488 567 A HA 0.772 5.091 4.320 -0.002 0.000 0.295 567 A C -0.466 177.130 177.584 0.020 0.000 1.045 567 A CA -0.452 51.596 52.037 0.018 0.000 0.703 567 A CB 1.654 20.659 19.000 0.009 0.000 1.271 567 A HN 0.844 nan 8.150 nan 0.000 0.400 568 S N 1.104 116.816 115.700 0.021 0.000 2.509 568 S HA 0.400 4.868 4.470 -0.002 0.000 0.297 568 S C -0.457 174.154 174.600 0.018 0.000 1.118 568 S CA -0.427 57.788 58.200 0.025 0.000 1.074 568 S CB 1.109 64.324 63.200 0.025 0.000 1.038 568 S HN 0.760 nan 8.310 nan 0.000 0.498 569 D N 3.121 123.532 120.400 0.019 0.000 2.458 569 D HA 0.076 4.714 4.640 -0.002 0.000 0.243 569 D C -1.295 175.009 176.300 0.008 0.000 1.146 569 D CA -1.397 52.610 54.000 0.010 0.000 0.877 569 D CB 1.213 42.019 40.800 0.010 0.000 1.176 569 D HN 0.196 nan 8.370 nan 0.000 0.461 570 P HA -0.044 nan 4.420 nan 0.000 0.229 570 P C 0.887 178.188 177.300 0.001 0.000 1.160 570 P CA 0.519 63.620 63.100 0.001 0.000 0.777 570 P CB 0.373 32.072 31.700 -0.003 0.000 0.814 571 R N -0.122 120.378 120.500 0.000 0.000 2.237 571 R HA 0.074 4.413 4.340 -0.002 0.000 0.219 571 R C 0.562 176.863 176.300 0.002 0.000 1.080 571 R CA 0.616 56.716 56.100 -0.000 0.000 0.995 571 R CB -0.260 30.039 30.300 -0.002 0.000 0.875 571 R HN 0.108 nan 8.270 nan 0.000 0.462 572 S N 1.213 116.916 115.700 0.005 0.000 2.520 572 S HA 0.221 4.689 4.470 -0.002 0.000 0.324 572 S C -0.039 174.565 174.600 0.007 0.000 1.069 572 S CA -0.853 57.351 58.200 0.006 0.000 1.121 572 S CB 1.618 64.825 63.200 0.011 0.000 0.971 572 S HN 0.135 nan 8.310 nan 0.000 0.463 573 V N 0.839 120.757 119.914 0.006 0.000 2.843 573 V HA 0.319 4.438 4.120 -0.002 0.000 0.305 573 V C 0.417 176.516 176.094 0.007 0.000 1.065 573 V CA -0.206 62.098 62.300 0.007 0.000 1.116 573 V CB 0.056 31.884 31.823 0.007 0.000 0.968 573 V HN 0.921 nan 8.190 nan 0.000 0.487 574 D N 0.061 120.465 120.400 0.007 0.000 3.077 574 D HA -0.155 4.484 4.640 -0.002 0.000 0.212 574 D C 0.170 176.474 176.300 0.006 0.000 1.125 574 D CA 1.598 55.602 54.000 0.006 0.000 0.970 574 D CB -1.032 39.772 40.800 0.007 0.000 1.110 574 D HN 1.131 nan 8.370 nan 0.000 0.419 575 D N 0.559 120.965 120.400 0.009 0.000 2.411 575 D HA 0.596 5.234 4.640 -0.002 0.000 0.251 575 D C 0.281 176.587 176.300 0.011 0.000 1.201 575 D CA -0.593 53.415 54.000 0.012 0.000 0.996 575 D CB 1.280 42.092 40.800 0.020 0.000 1.101 575 D HN 0.183 nan 8.370 nan 0.000 0.504 576 L N -1.659 119.572 121.223 0.013 0.000 2.643 576 L HA 0.458 4.796 4.340 -0.002 0.000 0.256 576 L C -1.565 175.315 176.870 0.015 0.000 0.931 576 L CA -0.043 54.803 54.840 0.011 0.000 0.895 576 L CB 2.298 44.359 42.059 0.004 0.000 1.430 576 L HN 0.551 nan 8.230 nan 0.000 0.419 577 T N 3.372 117.936 114.554 0.017 0.000 2.812 577 T HA 0.952 5.300 4.350 -0.002 0.000 0.282 577 T C -0.765 173.944 174.700 0.016 0.000 0.990 577 T CA -0.001 62.111 62.100 0.020 0.000 0.960 577 T CB 1.454 70.336 68.868 0.023 0.000 0.948 577 T HN 0.899 nan 8.240 nan 0.000 0.438 578 A N 2.204 125.036 122.820 0.020 0.000 2.587 578 A HA 1.019 5.337 4.320 -0.002 0.000 0.293 578 A C -0.121 177.490 177.584 0.045 0.000 1.087 578 A CA -0.520 51.532 52.037 0.025 0.000 0.692 578 A CB 1.839 20.852 19.000 0.021 0.000 1.291 578 A HN 1.044 nan 8.150 nan 0.000 0.407 579 G N -1.113 107.722 108.800 0.060 0.000 2.947 579 G HA2 0.816 4.775 3.960 -0.002 0.000 0.293 579 G HA3 0.816 4.775 3.960 -0.002 0.000 0.293 579 G C -1.032 173.992 174.900 0.205 0.000 1.243 579 G CA 0.199 45.365 45.100 0.109 0.000 0.802 579 G HN 2.066 nan 8.290 nan 0.000 0.560 580 Y N 0.000 120.278 120.300 -0.036 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758