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 2dbw_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 0.000 174.708 174.700 0.013 0.000 1.109 391 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 391 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 392 T N 1.181 115.790 114.554 0.092 0.000 2.932 392 T HA 0.560 4.909 4.350 -0.002 0.000 0.318 392 T C -2.145 172.701 174.700 0.244 0.000 1.265 392 T CA -0.592 61.603 62.100 0.159 0.000 1.036 392 T CB 1.393 70.363 68.868 0.171 0.000 1.209 392 T HN 0.718 nan 8.240 nan 0.000 0.484 393 H N 3.044 122.186 119.070 0.120 0.000 2.637 393 H HA 0.624 5.178 4.556 -0.003 0.000 0.363 393 H C -1.684 173.718 175.328 0.122 0.000 1.131 393 H CA -0.465 55.611 56.048 0.046 0.000 1.183 393 H CB 1.605 31.354 29.762 -0.022 0.000 1.637 393 H HN 0.777 nan 8.280 nan 0.000 0.531 394 Y N 0.565 120.395 120.300 -0.782 0.000 2.562 394 Y HA 0.641 5.190 4.550 -0.002 0.000 0.345 394 Y C -1.388 174.218 175.900 -0.490 0.000 1.045 394 Y CA -0.945 56.906 58.100 -0.415 0.000 1.028 394 Y CB 1.368 39.696 38.460 -0.219 0.000 1.297 394 Y HN 0.376 nan 8.280 nan 0.000 0.463 395 S N 1.391 117.095 115.700 0.007 0.000 2.542 395 S HA 0.850 5.319 4.470 -0.002 0.000 0.293 395 S C -1.330 173.314 174.600 0.074 0.000 1.089 395 S CA -0.789 57.424 58.200 0.023 0.000 0.961 395 S CB 2.040 65.303 63.200 0.106 0.000 1.062 395 S HN 0.608 nan 8.310 nan 0.000 0.483 396 V N 2.022 121.965 119.914 0.049 0.000 2.808 396 V HA 0.648 4.767 4.120 -0.002 0.000 0.308 396 V C -1.140 174.974 176.094 0.032 0.000 1.099 396 V CA -0.639 61.693 62.300 0.053 0.000 0.920 396 V CB 2.039 33.903 31.823 0.068 0.000 1.014 396 V HN 0.680 nan 8.190 nan 0.000 0.425 397 V N 3.454 123.386 119.914 0.030 0.000 2.623 397 V HA 0.497 4.615 4.120 -0.002 0.000 0.304 397 V C -0.827 175.280 176.094 0.022 0.000 1.054 397 V CA -0.646 61.665 62.300 0.019 0.000 0.882 397 V CB 2.113 33.940 31.823 0.006 0.000 1.002 397 V HN 1.099 nan 8.190 nan 0.000 0.424 398 D N 3.478 123.892 120.400 0.023 0.000 2.478 398 D HA 0.274 4.913 4.640 -0.002 0.000 0.263 398 D C 1.111 177.411 176.300 0.001 0.000 1.153 398 D CA -0.715 53.305 54.000 0.034 0.000 1.038 398 D CB 0.850 41.678 40.800 0.047 0.000 1.120 398 D HN 0.522 nan 8.370 nan 0.000 0.564 399 K N -0.741 119.661 120.400 0.003 0.000 2.211 399 K HA -0.163 4.155 4.320 -0.002 0.000 0.204 399 K C 0.217 176.806 176.600 -0.018 0.000 1.047 399 K CA 1.255 57.521 56.287 -0.036 0.000 0.935 399 K CB -0.217 32.275 32.500 -0.013 0.000 0.728 399 K HN 0.213 nan 8.250 nan 0.000 0.452 400 D N 0.151 120.552 120.400 0.002 0.000 2.349 400 D HA 0.056 4.694 4.640 -0.002 0.000 0.215 400 D C 1.043 177.345 176.300 0.005 0.000 1.016 400 D CA 1.067 55.070 54.000 0.004 0.000 0.870 400 D CB 0.741 41.547 40.800 0.011 0.000 0.917 400 D HN 0.559 nan 8.370 nan 0.000 0.524 401 G N 0.728 109.530 108.800 0.004 0.000 2.159 401 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.227 401 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.227 401 G C 0.163 175.072 174.900 0.015 0.000 0.986 401 G CA -0.491 44.614 45.100 0.010 0.000 0.651 401 G HN 0.177 nan 8.290 nan 0.000 0.523 402 N N 0.978 119.687 118.700 0.014 0.000 2.525 402 N HA 0.609 5.348 4.740 -0.002 0.000 0.271 402 N C 0.238 175.757 175.510 0.015 0.000 1.194 402 N CA 0.917 53.976 53.050 0.015 0.000 0.964 402 N CB 1.580 40.075 38.487 0.014 0.000 1.126 402 N HN 0.876 nan 8.380 nan 0.000 0.452 403 A N 1.101 123.929 122.820 0.014 0.000 2.435 403 A HA 0.731 5.050 4.320 -0.002 0.000 0.304 403 A C -0.914 176.671 177.584 0.002 0.000 1.064 403 A CA -0.569 51.475 52.037 0.012 0.000 0.727 403 A CB 1.367 20.377 19.000 0.016 0.000 1.284 403 A HN 0.352 nan 8.150 nan 0.000 0.415 404 V N 0.337 120.248 119.914 -0.005 0.000 2.808 404 V HA 0.766 4.884 4.120 -0.002 0.000 0.308 404 V C -0.156 175.898 176.094 -0.065 0.000 1.099 404 V CA -0.187 62.093 62.300 -0.033 0.000 0.920 404 V CB 1.855 33.659 31.823 -0.031 0.000 1.014 404 V HN 1.553 nan 8.190 nan 0.000 0.425 405 A N 4.021 126.785 122.820 -0.093 0.000 2.335 405 A HA 0.897 5.215 4.320 -0.002 0.000 0.304 405 A C -1.168 176.254 177.584 -0.271 0.000 1.118 405 A CA -0.531 51.443 52.037 -0.105 0.000 0.757 405 A CB 1.621 20.678 19.000 0.095 0.000 1.188 405 A HN 0.730 nan 8.150 nan 0.000 0.460 406 V N 2.231 121.716 119.914 -0.715 0.000 2.487 406 V HA 0.658 4.777 4.120 -0.002 0.000 0.298 406 V C -0.218 175.444 176.094 -0.720 0.000 1.028 406 V CA -0.338 61.483 62.300 -0.799 0.000 0.860 406 V CB 2.042 33.070 31.823 -1.325 0.000 0.991 406 V HN 0.904 nan 8.190 nan 0.000 0.427 407 T N 5.545 119.966 114.554 -0.222 0.000 2.840 407 T HA 0.668 5.017 4.350 -0.002 0.000 0.287 407 T C -0.925 173.848 174.700 0.122 0.000 0.991 407 T CA -0.419 61.698 62.100 0.028 0.000 0.964 407 T CB 0.789 69.742 68.868 0.140 0.000 0.954 407 T HN 0.726 nan 8.240 nan 0.000 0.438 408 Y N -0.131 120.150 120.300 -0.033 0.000 2.644 408 Y HA 0.885 5.434 4.550 -0.002 0.000 0.338 408 Y C -0.576 175.329 175.900 0.007 0.000 1.119 408 Y CA -1.139 56.956 58.100 -0.008 0.000 1.060 408 Y CB 2.150 40.615 38.460 0.009 0.000 1.294 408 Y HN 0.620 nan 8.280 nan 0.000 0.472 409 T N 0.542 115.045 114.554 -0.086 0.000 2.733 409 T HA 0.313 4.662 4.350 -0.002 0.000 0.312 409 T C -1.031 173.585 174.700 -0.140 0.000 1.590 409 T CA -0.731 61.274 62.100 -0.158 0.000 1.005 409 T CB 1.560 70.399 68.868 -0.049 0.000 1.528 409 T HN 0.832 nan 8.240 nan 0.000 0.496 410 L N 2.180 123.334 121.223 -0.116 0.000 2.693 410 L HA 0.352 4.690 4.340 -0.002 0.000 0.235 410 L C 1.256 178.118 176.870 -0.014 0.000 1.127 410 L CA 0.359 55.161 54.840 -0.063 0.000 0.914 410 L CB -0.164 41.860 42.059 -0.057 0.000 1.193 410 L HN 0.873 nan 8.230 nan 0.000 0.502 411 N N -0.172 118.525 118.700 -0.004 0.000 3.181 411 N HA -0.209 4.529 4.740 -0.002 0.000 0.233 411 N C 0.470 176.026 175.510 0.076 0.000 0.511 411 N CA 1.949 55.034 53.050 0.058 0.000 2.050 411 N CB -1.132 37.400 38.487 0.074 0.000 1.686 411 N HN 0.253 nan 8.380 nan 0.000 0.335 412 T N -1.059 113.537 114.554 0.070 0.000 2.726 412 T HA 0.480 4.828 4.350 -0.002 0.000 0.294 412 T C 0.212 174.913 174.700 0.002 0.000 1.013 412 T CA 0.565 62.697 62.100 0.053 0.000 0.996 412 T CB 0.221 69.105 68.868 0.025 0.000 1.016 412 T HN 0.510 nan 8.240 nan 0.000 0.529 413 T N 2.451 116.990 114.554 -0.025 0.000 2.793 413 T HA 0.197 4.546 4.350 -0.002 0.000 0.289 413 T C 0.008 174.683 174.700 -0.043 0.000 0.956 413 T CA 0.218 62.222 62.100 -0.160 0.000 1.177 413 T CB -1.049 67.720 68.868 -0.166 0.000 0.897 413 T HN 0.644 nan 8.240 nan 0.000 0.533 414 F N 0.572 120.515 119.950 -0.012 0.000 2.699 414 F HA -0.237 4.289 4.527 -0.002 0.000 0.343 414 F C 1.610 177.401 175.800 -0.016 0.000 0.633 414 F CA 1.223 59.213 58.000 -0.017 0.000 1.365 414 F CB -2.237 36.756 39.000 -0.011 0.000 1.795 414 F HN 1.151 nan 8.300 nan 0.000 0.304 415 G N 0.555 109.418 108.800 0.105 0.000 2.596 415 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.295 415 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.295 415 G C 1.028 175.977 174.900 0.081 0.000 1.240 415 G CA 1.685 46.826 45.100 0.070 0.000 0.985 415 G HN 1.236 nan 8.290 nan 0.000 0.555 416 T N -1.140 113.449 114.554 0.059 0.000 3.007 416 T HA 0.336 4.684 4.350 -0.002 0.000 0.270 416 T C 2.684 177.412 174.700 0.045 0.000 1.107 416 T CA 1.915 64.041 62.100 0.045 0.000 1.118 416 T CB -0.305 68.582 68.868 0.032 0.000 0.889 416 T HN 2.803 nan 8.240 nan 0.000 0.506 417 G N 1.222 110.061 108.800 0.065 0.000 2.159 417 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.256 417 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.256 417 G C 0.007 174.909 174.900 0.003 0.000 0.977 417 G CA 0.123 45.243 45.100 0.032 0.000 0.652 417 G HN 0.676 nan 8.290 nan 0.000 0.531 418 I N 1.071 121.652 120.570 0.017 0.000 2.315 418 I HA 0.431 4.599 4.170 -0.002 0.000 0.291 418 I C 0.566 176.690 176.117 0.012 0.000 1.006 418 I CA -1.017 60.288 61.300 0.008 0.000 1.265 418 I CB 1.701 39.708 38.000 0.012 0.000 1.387 418 I HN -0.129 nan 8.210 nan 0.000 0.475 419 V N 5.741 125.658 119.914 0.004 0.000 2.509 419 V HA 0.361 4.480 4.120 -0.002 0.000 0.284 419 V C 0.662 176.761 176.094 0.007 0.000 1.047 419 V CA -0.644 61.660 62.300 0.007 0.000 0.952 419 V CB 1.648 33.471 31.823 0.000 0.000 0.988 419 V HN 0.851 nan 8.190 nan 0.000 0.469 420 A N 4.791 127.618 122.820 0.011 0.000 2.544 420 A HA 0.593 4.912 4.320 -0.002 0.000 0.301 420 A C 1.205 178.794 177.584 0.008 0.000 1.368 420 A CA 0.518 52.562 52.037 0.011 0.000 1.045 420 A CB -1.004 18.005 19.000 0.014 0.000 1.129 420 A HN 1.785 nan 8.150 nan 0.000 0.540 421 G N 1.998 110.801 108.800 0.005 0.000 2.614 421 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.303 421 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.303 421 G C 0.430 175.332 174.900 0.003 0.000 1.270 421 G CA 0.501 45.603 45.100 0.004 0.000 0.988 421 G HN 0.690 nan 8.290 nan 0.000 0.551 422 E N 1.380 121.582 120.200 0.003 0.000 2.370 422 E HA 0.222 4.571 4.350 -0.002 0.000 0.194 422 E C 2.150 178.753 176.600 0.005 0.000 1.057 422 E CA 0.830 57.232 56.400 0.003 0.000 1.011 422 E CB 0.161 29.862 29.700 0.002 0.000 1.132 422 E HN 0.587 nan 8.360 nan 0.000 0.450 423 S N -1.077 114.627 115.700 0.007 0.000 2.478 423 S HA 0.111 4.580 4.470 -0.002 0.000 0.222 423 S C 1.710 176.316 174.600 0.010 0.000 1.008 423 S CA 0.567 58.773 58.200 0.009 0.000 0.928 423 S CB 0.135 63.342 63.200 0.012 0.000 0.781 423 S HN 0.278 nan 8.310 nan 0.000 0.518 424 G N 1.156 109.961 108.800 0.009 0.000 2.162 424 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.260 424 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.260 424 G C -0.017 174.893 174.900 0.016 0.000 0.976 424 G CA 0.425 45.531 45.100 0.010 0.000 0.655 424 G HN 0.618 nan 8.290 nan 0.000 0.533 425 I N 1.186 121.766 120.570 0.017 0.000 2.315 425 I HA 0.377 4.546 4.170 -0.002 0.000 0.291 425 I C 0.949 177.079 176.117 0.023 0.000 1.006 425 I CA -0.841 60.472 61.300 0.021 0.000 1.265 425 I CB 1.161 39.173 38.000 0.020 0.000 1.387 425 I HN -0.041 nan 8.210 nan 0.000 0.475 426 L N 6.973 128.214 121.223 0.031 0.000 2.426 426 L HA 0.277 4.615 4.340 -0.002 0.000 0.271 426 L C -0.224 176.664 176.870 0.029 0.000 1.169 426 L CA -0.220 54.643 54.840 0.039 0.000 0.836 426 L CB 0.595 42.699 42.059 0.075 0.000 1.112 426 L HN 0.433 nan 8.230 nan 0.000 0.465 427 L N 3.037 124.278 121.223 0.030 0.000 2.307 427 L HA 0.280 4.619 4.340 -0.002 0.000 0.282 427 L C 0.156 177.042 176.870 0.027 0.000 1.051 427 L CA -0.754 54.101 54.840 0.025 0.000 0.804 427 L CB 1.427 43.501 42.059 0.024 0.000 1.197 427 L HN 0.674 nan 8.230 nan 0.000 0.431 428 N N 1.113 119.825 118.700 0.019 0.000 2.415 428 N HA 0.014 4.753 4.740 -0.002 0.000 0.248 428 N C -0.232 175.295 175.510 0.028 0.000 1.271 428 N CA -0.444 52.617 53.050 0.017 0.000 0.913 428 N CB 0.305 38.797 38.487 0.008 0.000 1.129 428 N HN 0.605 nan 8.380 nan 0.000 0.444 429 N N -0.741 117.977 118.700 0.030 0.000 2.598 429 N HA 0.146 4.884 4.740 -0.002 0.000 0.309 429 N C -0.718 174.815 175.510 0.038 0.000 1.645 429 N CA -0.563 52.508 53.050 0.035 0.000 0.936 429 N CB 0.364 38.870 38.487 0.031 0.000 1.323 429 N HN 0.594 nan 8.380 nan 0.000 0.497 433 D N -0.209 120.218 120.400 0.044 0.000 2.347 433 D HA 0.088 4.726 4.640 -0.002 0.000 0.215 433 D C 0.271 176.564 176.300 -0.012 0.000 0.976 433 D CA 0.461 54.467 54.000 0.010 0.000 0.884 433 D CB 0.066 40.823 40.800 -0.071 0.000 0.915 433 D HN 0.205 nan 8.370 nan 0.000 0.526 434 F N 0.611 120.594 119.950 0.055 0.000 2.403 434 F HA 0.137 4.663 4.527 -0.002 0.000 0.320 434 F C 1.247 177.074 175.800 0.046 0.000 1.176 434 F CA -0.787 57.240 58.000 0.046 0.000 1.206 434 F CB 0.740 39.761 39.000 0.035 0.000 1.235 434 F HN -0.397 nan 8.300 nan 0.000 0.565 435 S N 1.113 116.989 115.700 0.293 0.000 2.439 435 S HA 0.483 4.951 4.470 -0.002 0.000 0.282 435 S C 0.713 175.388 174.600 0.125 0.000 1.170 435 S CA -0.276 58.023 58.200 0.166 0.000 1.054 435 S CB 0.652 63.933 63.200 0.134 0.000 0.956 435 S HN 0.740 nan 8.310 nan 0.000 0.490 436 A N 4.960 127.837 122.820 0.095 0.000 2.014 436 A HA 0.251 4.569 4.320 -0.002 0.000 0.218 436 A C 0.910 178.514 177.584 0.032 0.000 1.163 436 A CA 0.814 52.884 52.037 0.056 0.000 0.652 436 A CB -0.049 18.980 19.000 0.048 0.000 0.808 436 A HN 0.759 nan 8.150 nan 0.000 0.449 437 K N -0.710 119.714 120.400 0.040 0.000 2.569 437 K HA 0.374 4.693 4.320 -0.002 0.000 0.259 437 K C -3.343 173.281 176.600 0.040 0.000 0.932 437 K CA -1.889 54.416 56.287 0.030 0.000 0.833 437 K CB 1.669 34.181 32.500 0.021 0.000 1.340 437 K HN -0.188 nan 8.250 nan 0.000 0.429 438 P HA 0.036 nan 4.420 nan 0.000 0.261 438 P C 0.363 177.690 177.300 0.046 0.000 1.183 438 P CA 1.424 64.553 63.100 0.049 0.000 0.761 438 P CB 0.624 32.349 31.700 0.042 0.000 0.785 439 G N 1.516 110.351 108.800 0.058 0.000 2.199 439 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.254 439 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.254 439 G C 0.025 174.941 174.900 0.026 0.000 0.982 439 G CA -0.102 45.025 45.100 0.044 0.000 0.632 439 G HN 0.529 nan 8.290 nan 0.000 0.529 440 V N 3.419 123.353 119.914 0.032 0.000 2.394 440 V HA 0.545 4.663 4.120 -0.002 0.000 0.282 440 V C -1.205 174.908 176.094 0.033 0.000 1.031 440 V CA -1.428 60.886 62.300 0.022 0.000 0.881 440 V CB 1.634 33.470 31.823 0.020 0.000 0.982 440 V HN 0.265 nan 8.190 nan 0.000 0.451 441 P HA 0.214 nan 4.420 nan 0.000 0.274 441 P C -0.740 176.576 177.300 0.027 0.000 1.231 441 P CA -0.275 62.845 63.100 0.033 0.000 0.790 441 P CB 1.057 32.768 31.700 0.017 0.000 0.951 442 N N 0.980 119.704 118.700 0.040 0.000 2.514 442 N HA -0.002 4.737 4.740 -0.002 0.000 0.299 442 N C 1.106 176.579 175.510 -0.063 0.000 1.292 442 N CA -0.661 52.393 53.050 0.006 0.000 0.963 442 N CB -0.752 37.760 38.487 0.042 0.000 1.124 442 N HN 0.093 nan 8.380 nan 0.000 0.580 443 V N -0.590 119.212 119.914 -0.187 0.000 2.688 443 V HA -0.192 3.927 4.120 -0.002 0.000 0.256 443 V C 0.633 176.485 176.094 -0.402 0.000 1.084 443 V CA 1.616 63.709 62.300 -0.345 0.000 1.103 443 V CB -1.045 30.465 31.823 -0.522 0.000 0.688 443 V HN 0.566 nan 8.190 nan 0.000 0.480 444 Y N -0.022 120.290 120.300 0.021 0.000 2.485 444 Y HA 0.486 5.035 4.550 -0.002 0.000 0.260 444 Y C 1.786 177.711 175.900 0.041 0.000 1.173 444 Y CA 0.056 58.169 58.100 0.023 0.000 1.252 444 Y CB 0.035 38.508 38.460 0.022 0.000 1.123 444 Y HN 0.270 nan 8.280 nan 0.000 0.524 445 G N 0.446 109.317 108.800 0.118 0.000 2.143 445 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.249 445 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.249 445 G C -0.021 174.952 174.900 0.121 0.000 0.981 445 G CA -0.019 45.138 45.100 0.095 0.000 0.665 445 G HN 0.265 nan 8.290 nan 0.000 0.528 446 L N 0.403 121.721 121.223 0.159 0.000 2.375 446 L HA 0.705 5.044 4.340 -0.002 0.000 0.271 446 L C 1.012 177.966 176.870 0.141 0.000 1.107 446 L CA -0.896 54.045 54.840 0.168 0.000 0.806 446 L CB 1.485 43.653 42.059 0.182 0.000 1.146 446 L HN 0.265 nan 8.230 nan 0.000 0.447 447 V N -0.798 119.214 119.914 0.164 0.000 3.126 447 V HA 1.079 5.198 4.120 -0.002 0.000 0.314 447 V C -0.119 176.070 176.094 0.158 0.000 1.138 447 V CA -0.245 62.143 62.300 0.146 0.000 1.034 447 V CB 1.585 33.492 31.823 0.141 0.000 1.075 447 V HN 0.853 nan 8.190 nan 0.000 0.442 448 G N -0.893 107.988 108.800 0.134 0.000 2.706 448 G HA2 0.849 4.807 3.960 -0.002 0.000 0.307 448 G HA3 0.849 4.807 3.960 -0.002 0.000 0.307 448 G C -0.379 174.583 174.900 0.103 0.000 1.307 448 G CA 0.058 45.232 45.100 0.123 0.000 0.790 448 G HN 1.494 nan 8.290 nan 0.000 0.503 449 G N -1.249 107.605 108.800 0.090 0.000 3.433 449 G HA2 0.426 4.385 3.960 -0.002 0.000 0.173 449 G HA3 0.426 4.385 3.960 -0.002 0.000 0.173 449 G C -0.023 174.913 174.900 0.061 0.000 1.196 449 G CA 0.794 45.936 45.100 0.070 0.000 1.062 449 G HN 0.374 nan 8.290 nan 0.000 0.699 450 D N 0.880 121.309 120.400 0.049 0.000 2.103 450 D HA 0.045 4.684 4.640 -0.002 0.000 0.199 450 D C 2.706 179.037 176.300 0.051 0.000 0.978 450 D CA 1.502 55.526 54.000 0.040 0.000 0.829 450 D CB -0.549 40.268 40.800 0.029 0.000 0.981 450 D HN 0.333 nan 8.370 nan 0.000 0.464 451 A N 0.791 123.645 122.820 0.056 0.000 1.892 451 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 451 A C 1.806 179.450 177.584 0.101 0.000 1.188 451 A CA 1.588 53.663 52.037 0.064 0.000 0.631 451 A CB -0.688 18.343 19.000 0.052 0.000 0.822 451 A HN 0.293 nan 8.150 nan 0.000 0.447 452 N N -0.511 118.263 118.700 0.124 0.000 2.321 452 N HA 0.382 5.120 4.740 -0.002 0.000 0.242 452 N C 0.092 175.766 175.510 0.274 0.000 1.141 452 N CA 0.135 53.307 53.050 0.205 0.000 0.864 452 N CB -0.021 38.564 38.487 0.163 0.000 1.100 452 N HN 0.460 nan 8.380 nan 0.000 0.510 453 A N 0.395 123.301 122.820 0.143 0.000 2.332 453 A HA 0.320 4.639 4.320 -0.002 0.000 0.258 453 A C 0.466 177.943 177.584 -0.179 0.000 1.087 453 A CA -0.282 51.775 52.037 0.034 0.000 0.802 453 A CB 0.704 19.699 19.000 -0.008 0.000 1.042 453 A HN 0.089 nan 8.150 nan 0.000 0.489 454 V N 0.987 120.643 119.914 -0.431 0.000 2.655 454 V HA 0.482 4.601 4.120 -0.002 0.000 0.300 454 V C 1.004 176.753 176.094 -0.575 0.000 1.044 454 V CA 1.096 62.787 62.300 -1.014 0.000 1.095 454 V CB 0.654 32.096 31.823 -0.634 0.000 0.952 454 V HN 1.250 nan 8.190 nan 0.000 0.485 455 G N 5.011 113.456 108.800 -0.592 0.000 2.720 455 G HA2 0.643 4.602 3.960 -0.002 0.000 0.295 455 G HA3 0.643 4.602 3.960 -0.002 0.000 0.295 455 G C -3.163 171.649 174.900 -0.147 0.000 1.437 455 G CA -1.044 43.911 45.100 -0.241 0.000 0.886 455 G HN 0.546 nan 8.290 nan 0.000 0.509 456 P HA 0.110 nan 4.420 nan 0.000 0.268 456 P C 0.018 177.329 177.300 0.019 0.000 1.204 456 P CA 0.102 63.189 63.100 -0.022 0.000 0.768 456 P CB 0.798 32.487 31.700 -0.017 0.000 0.842 457 N N -1.354 117.375 118.700 0.048 0.000 2.815 457 N HA -0.191 4.548 4.740 -0.002 0.000 0.247 457 N C 0.267 175.839 175.510 0.103 0.000 1.030 457 N CA 1.272 54.362 53.050 0.067 0.000 0.881 457 N CB -1.318 37.196 38.487 0.044 0.000 1.134 457 N HN 0.606 nan 8.380 nan 0.000 0.582 458 K N 1.166 121.658 120.400 0.153 0.000 2.185 458 K HA 0.275 4.594 4.320 -0.002 0.000 0.271 458 K C -0.035 176.767 176.600 0.337 0.000 1.013 458 K CA -0.299 56.133 56.287 0.241 0.000 0.943 458 K CB 0.675 33.336 32.500 0.267 0.000 0.998 458 K HN 0.045 nan 8.250 nan 0.000 0.468 459 R N 4.343 124.954 120.500 0.186 0.000 2.207 459 R HA 0.244 4.583 4.340 -0.002 0.000 0.334 459 R C -2.128 174.073 176.300 -0.165 0.000 1.013 459 R CA -1.842 54.275 56.100 0.029 0.000 0.858 459 R CB 0.846 31.151 30.300 0.008 0.000 1.094 459 R HN 0.529 nan 8.270 nan 0.000 0.457 460 P HA -0.057 nan 4.420 nan 0.000 0.268 460 P C -0.399 176.652 177.300 -0.415 0.000 1.205 460 P CA -0.475 61.950 63.100 -1.125 0.000 0.771 460 P CB 0.711 31.551 31.700 -1.434 0.000 0.858 461 L N 2.281 123.350 121.223 -0.257 0.000 2.525 461 L HA 0.157 4.495 4.340 -0.002 0.000 0.278 461 L C 0.529 177.341 176.870 -0.097 0.000 1.218 461 L CA 1.013 55.790 54.840 -0.104 0.000 0.878 461 L CB 0.101 42.144 42.059 -0.028 0.000 1.127 461 L HN 0.464 nan 8.230 nan 0.000 0.492 462 S N 2.547 118.206 115.700 -0.069 0.000 2.689 462 S HA 0.829 5.298 4.470 -0.002 0.000 0.306 462 S C -0.365 174.203 174.600 -0.053 0.000 1.104 462 S CA -0.546 57.617 58.200 -0.063 0.000 0.973 462 S CB 1.406 64.571 63.200 -0.059 0.000 1.121 462 S HN 0.809 nan 8.310 nan 0.000 0.523 466 P HA 0.271 nan 4.420 nan 0.000 0.267 466 P C -0.513 176.767 177.300 -0.032 0.000 1.205 466 P CA 0.414 63.515 63.100 0.003 0.000 0.765 466 P CB 0.628 32.370 31.700 0.069 0.000 0.828 467 T N 3.933 118.453 114.554 -0.057 0.000 2.909 467 T HA 0.611 4.959 4.350 -0.002 0.000 0.299 467 T C -0.099 174.587 174.700 -0.023 0.000 1.073 467 T CA -0.376 61.699 62.100 -0.043 0.000 0.999 467 T CB 1.128 69.957 68.868 -0.065 0.000 1.098 467 T HN 0.240 nan 8.240 nan 0.000 0.477 468 I N 2.174 122.743 120.570 -0.002 0.000 2.499 468 I HA 0.499 4.668 4.170 -0.002 0.000 0.288 468 I C -0.835 175.310 176.117 0.047 0.000 1.048 468 I CA -1.054 60.257 61.300 0.018 0.000 1.062 468 I CB 2.131 40.146 38.000 0.024 0.000 1.238 468 I HN 0.271 nan 8.210 nan 0.000 0.426 469 V N 6.812 126.779 119.914 0.088 0.000 2.435 469 V HA 0.435 4.553 4.120 -0.002 0.000 0.290 469 V C -0.079 176.161 176.094 0.243 0.000 1.030 469 V CA -0.712 61.691 62.300 0.172 0.000 0.881 469 V CB 2.052 34.038 31.823 0.272 0.000 0.983 469 V HN 0.369 nan 8.190 nan 0.000 0.445 470 V N 4.671 124.686 119.914 0.169 0.000 2.435 470 V HA 0.521 4.640 4.120 -0.002 0.000 0.290 470 V C -0.065 176.060 176.094 0.052 0.000 1.030 470 V CA -0.701 61.678 62.300 0.131 0.000 0.881 470 V CB 1.652 33.512 31.823 0.062 0.000 0.983 470 V HN 0.878 nan 8.190 nan 0.000 0.445 471 K N 3.039 123.437 120.400 -0.003 0.000 2.397 471 K HA 0.339 4.658 4.320 -0.002 0.000 0.253 471 K C -0.513 175.998 176.600 -0.147 0.000 0.932 471 K CA -0.512 55.632 56.287 -0.238 0.000 0.795 471 K CB 1.173 33.238 32.500 -0.725 0.000 1.159 471 K HN 0.746 nan 8.250 nan 0.000 0.424 472 D N 3.339 123.654 120.400 -0.141 0.000 2.751 472 D HA -0.201 4.438 4.640 -0.002 0.000 0.233 472 D C 0.630 176.904 176.300 -0.044 0.000 1.149 472 D CA 1.779 55.725 54.000 -0.089 0.000 0.682 472 D CB -1.023 39.720 40.800 -0.094 0.000 1.068 472 D HN 1.112 nan 8.370 nan 0.000 0.429 473 G N -0.634 108.148 108.800 -0.031 0.000 2.184 473 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 473 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 473 G C 0.301 175.209 174.900 0.013 0.000 0.975 473 G CA 1.002 46.098 45.100 -0.008 0.000 0.642 473 G HN 0.499 nan 8.290 nan 0.000 0.536 474 K N 0.318 120.734 120.400 0.027 0.000 2.328 474 K HA 0.545 4.864 4.320 -0.002 0.000 0.246 474 K C 0.021 176.687 176.600 0.111 0.000 0.955 474 K CA -0.632 55.691 56.287 0.060 0.000 0.817 474 K CB 1.439 33.977 32.500 0.064 0.000 1.208 474 K HN 0.039 nan 8.250 nan 0.000 0.432 475 T N 1.452 116.070 114.554 0.107 0.000 2.871 475 T HA -0.077 4.272 4.350 -0.002 0.000 0.296 475 T C 0.010 174.843 174.700 0.222 0.000 0.998 475 T CA 0.555 62.733 62.100 0.131 0.000 1.162 475 T CB 0.175 69.091 68.868 0.081 0.000 0.947 475 T HN 0.678 nan 8.240 nan 0.000 0.536 476 W N 4.287 125.595 121.300 0.013 0.000 3.792 476 W HA 0.511 5.170 4.660 -0.002 0.000 0.217 476 W C -0.849 175.685 176.519 0.024 0.000 1.098 476 W CA -0.266 57.090 57.345 0.019 0.000 1.657 476 W CB 0.357 29.820 29.460 0.007 0.000 0.773 476 W HN 0.487 nan 8.180 nan 0.000 0.836 477 L N 1.769 122.920 121.223 -0.120 0.000 2.410 477 L HA 0.666 5.005 4.340 -0.002 0.000 0.270 477 L C -1.534 175.269 176.870 -0.112 0.000 0.983 477 L CA -0.997 53.653 54.840 -0.316 0.000 0.822 477 L CB 1.961 43.728 42.059 -0.487 0.000 1.285 477 L HN -0.230 nan 8.230 nan 0.000 0.409 478 V N 4.337 124.192 119.914 -0.098 0.000 2.407 478 V HA 0.808 4.927 4.120 -0.002 0.000 0.291 478 V C -0.028 176.049 176.094 -0.029 0.000 1.018 478 V CA -0.183 62.099 62.300 -0.031 0.000 0.842 478 V CB 1.285 33.109 31.823 0.002 0.000 0.996 478 V HN 0.924 nan 8.190 nan 0.000 0.426 479 T N 2.563 117.087 114.554 -0.050 0.000 2.671 479 T HA 0.921 5.270 4.350 -0.002 0.000 0.300 479 T C -0.437 174.001 174.700 -0.437 0.000 1.238 479 T CA 0.220 62.238 62.100 -0.136 0.000 1.020 479 T CB 2.012 70.789 68.868 -0.152 0.000 1.503 479 T HN 1.400 nan 8.240 nan 0.000 0.497 480 G N 0.307 108.665 108.800 -0.737 0.000 2.320 480 G HA2 0.507 4.466 3.960 -0.002 0.000 0.297 480 G HA3 0.507 4.466 3.960 -0.002 0.000 0.297 480 G C -1.146 173.320 174.900 -0.724 0.000 1.344 480 G CA 0.458 44.897 45.100 -1.101 0.000 0.851 480 G HN 1.287 nan 8.290 nan 0.000 0.567 481 S N -0.320 115.154 115.700 -0.376 0.000 2.611 481 S HA 0.819 5.287 4.470 -0.002 0.000 0.270 481 S C -3.102 171.468 174.600 -0.050 0.000 1.131 481 S CA -0.182 57.948 58.200 -0.116 0.000 0.826 481 S CB 2.132 65.262 63.200 -0.117 0.000 1.095 481 S HN 0.671 nan 8.310 nan 0.000 0.461 482 P HA 0.666 nan 4.420 nan 0.000 0.301 482 P C 0.333 177.580 177.300 -0.087 0.000 1.309 482 P CA 0.360 63.438 63.100 -0.036 0.000 0.782 482 P CB 1.000 32.697 31.700 -0.006 0.000 1.282 483 G N -2.763 105.961 108.800 -0.127 0.000 2.276 483 G HA2 0.193 4.151 3.960 -0.002 0.000 0.177 483 G HA3 0.193 4.151 3.960 -0.002 0.000 0.177 483 G C 0.606 175.320 174.900 -0.310 0.000 1.017 483 G CA 0.467 45.468 45.100 -0.165 0.000 0.750 483 G HN 0.857 nan 8.290 nan 0.000 0.506 484 G N 0.683 109.186 108.800 -0.495 0.000 2.660 484 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.321 484 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.321 484 G C 1.902 176.465 174.900 -0.562 0.000 1.246 484 G CA 2.751 47.231 45.100 -1.034 0.000 1.000 484 G HN 1.994 nan 8.290 nan 0.000 0.550 485 S N 0.183 115.616 115.700 -0.445 0.000 2.419 485 S HA -0.077 4.392 4.470 -0.002 0.000 0.233 485 S C 2.113 176.681 174.600 -0.053 0.000 1.016 485 S CA 1.945 60.083 58.200 -0.105 0.000 0.974 485 S CB -0.144 63.111 63.200 0.092 0.000 0.786 485 S HN 0.678 nan 8.310 nan 0.000 0.492 486 R N 0.978 121.346 120.500 -0.220 0.000 2.276 486 R HA 0.380 4.718 4.340 -0.002 0.000 0.203 486 R C 1.895 178.107 176.300 -0.147 0.000 1.017 486 R CA 0.563 56.478 56.100 -0.308 0.000 1.010 486 R CB -0.786 29.234 30.300 -0.466 0.000 0.900 486 R HN 0.495 nan 8.270 nan 0.000 0.469 487 I N 0.241 120.727 120.570 -0.141 0.000 2.151 487 I HA -0.345 3.824 4.170 -0.002 0.000 0.243 487 I C 1.894 177.964 176.117 -0.080 0.000 1.080 487 I CA 1.564 62.794 61.300 -0.115 0.000 1.339 487 I CB -0.306 37.621 38.000 -0.122 0.000 1.039 487 I HN 0.124 nan 8.210 nan 0.000 0.409 488 I N 0.674 121.216 120.570 -0.047 0.000 2.118 488 I HA -0.342 3.827 4.170 -0.002 0.000 0.241 488 I C 2.778 178.881 176.117 -0.024 0.000 1.070 488 I CA 2.292 63.575 61.300 -0.028 0.000 1.327 488 I CB -0.716 37.284 38.000 -0.000 0.000 1.034 488 I HN 0.422 nan 8.210 nan 0.000 0.405 489 T N -3.116 111.449 114.554 0.019 0.000 2.904 489 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 489 T C 1.798 176.454 174.700 -0.073 0.000 1.059 489 T CA 1.566 63.659 62.100 -0.012 0.000 1.137 489 T CB -0.669 68.259 68.868 0.100 0.000 0.879 489 T HN 0.210 nan 8.240 nan 0.000 0.467 490 T N 1.901 116.414 114.554 -0.068 0.000 2.737 490 T HA -0.024 4.324 4.350 -0.002 0.000 0.265 490 T C 2.116 176.767 174.700 -0.082 0.000 1.038 490 T CA 1.316 63.367 62.100 -0.081 0.000 1.144 490 T CB -0.551 68.266 68.868 -0.085 0.000 0.866 490 T HN 0.250 nan 8.240 nan 0.000 0.434 491 V N 1.697 121.556 119.914 -0.091 0.000 2.427 491 V HA -0.098 4.020 4.120 -0.002 0.000 0.248 491 V C 2.400 178.449 176.094 -0.075 0.000 1.051 491 V CA 1.234 63.476 62.300 -0.098 0.000 1.048 491 V CB -0.712 31.043 31.823 -0.112 0.000 0.666 491 V HN 0.338 nan 8.190 nan 0.000 0.456 492 L N 0.100 121.282 121.223 -0.068 0.000 2.012 492 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 492 L C 1.662 178.498 176.870 -0.056 0.000 1.073 492 L CA 1.694 56.499 54.840 -0.058 0.000 0.748 492 L CB -0.547 41.476 42.059 -0.061 0.000 0.891 492 L HN 0.410 nan 8.230 nan 0.000 0.431 496 V N 1.661 121.533 119.914 -0.070 0.000 2.343 496 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 496 V C 2.314 178.227 176.094 -0.302 0.000 1.051 496 V CA 2.751 64.935 62.300 -0.193 0.000 1.036 496 V CB -0.720 30.989 31.823 -0.190 0.000 0.654 496 V HN 0.586 nan 8.190 nan 0.000 0.451 497 N N 0.301 118.949 118.700 -0.086 0.000 2.104 497 N HA -0.130 4.609 4.740 -0.002 0.000 0.190 497 N C 2.084 177.640 175.510 0.076 0.000 1.024 497 N CA 1.827 54.935 53.050 0.097 0.000 0.853 497 N CB -0.407 38.180 38.487 0.167 0.000 1.008 497 N HN 0.427 nan 8.380 nan 0.000 0.424 498 S N 0.541 116.270 115.700 0.049 0.000 2.357 498 S HA 0.119 4.588 4.470 -0.002 0.000 0.221 498 S C 2.084 176.842 174.600 0.263 0.000 1.031 498 S CA 0.540 58.818 58.200 0.129 0.000 0.982 498 S CB 0.025 63.239 63.200 0.025 0.000 0.853 498 S HN 0.233 nan 8.310 nan 0.000 0.458 499 I N 1.509 122.188 120.570 0.181 0.000 2.296 499 I HA -0.093 4.075 4.170 -0.002 0.000 0.242 499 I C 1.861 177.970 176.117 -0.015 0.000 1.087 499 I CA 1.051 62.412 61.300 0.101 0.000 1.393 499 I CB -0.282 37.748 38.000 0.050 0.000 1.093 499 I HN 0.167 nan 8.210 nan 0.000 0.421 500 D N 0.197 120.508 120.400 -0.148 0.000 2.162 500 D HA -0.114 4.524 4.640 -0.002 0.000 0.203 500 D C 1.712 177.989 176.300 -0.039 0.000 0.967 500 D CA 1.451 55.330 54.000 -0.202 0.000 0.840 500 D CB 0.010 40.539 40.800 -0.452 0.000 0.972 500 D HN 0.337 nan 8.370 nan 0.000 0.482 501 Y N 0.081 120.423 120.300 0.069 0.000 2.457 501 Y HA 0.334 4.884 4.550 -0.001 0.000 0.263 501 Y C 1.746 177.680 175.900 0.056 0.000 1.164 501 Y CA -0.476 57.660 58.100 0.060 0.000 1.274 501 Y CB -0.226 38.273 38.460 0.065 0.000 1.097 501 Y HN -0.067 nan 8.280 nan 0.000 0.523 502 G N 1.254 110.161 108.800 0.179 0.000 2.283 502 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.280 502 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.280 502 G C -0.032 174.941 174.900 0.122 0.000 1.029 502 G CA 0.166 45.349 45.100 0.139 0.000 0.840 502 G HN 0.320 nan 8.290 nan 0.000 0.505 503 L N 0.263 121.565 121.223 0.132 0.000 2.350 503 L HA 0.326 4.664 4.340 -0.002 0.000 0.275 503 L C 1.029 177.920 176.870 0.035 0.000 1.099 503 L CA -0.861 54.030 54.840 0.085 0.000 0.808 503 L CB 0.665 42.786 42.059 0.103 0.000 1.149 503 L HN 0.486 nan 8.230 nan 0.000 0.442 504 N N 1.230 119.929 118.700 -0.001 0.000 2.371 504 N HA -0.021 4.718 4.740 -0.002 0.000 0.243 504 N C 0.659 176.135 175.510 -0.056 0.000 1.287 504 N CA -0.446 52.571 53.050 -0.054 0.000 0.911 504 N CB 0.697 39.140 38.487 -0.073 0.000 1.142 504 N HN 0.359 nan 8.380 nan 0.000 0.451 505 V N 0.140 119.999 119.914 -0.092 0.000 2.380 505 V HA -0.260 3.858 4.120 -0.002 0.000 0.251 505 V C 2.097 178.171 176.094 -0.034 0.000 1.063 505 V CA 2.614 64.865 62.300 -0.081 0.000 1.055 505 V CB -1.315 30.457 31.823 -0.085 0.000 0.657 505 V HN 0.859 nan 8.190 nan 0.000 0.455 506 A N -0.916 121.896 122.820 -0.013 0.000 1.897 506 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 506 A C 2.043 179.626 177.584 -0.001 0.000 1.181 506 A CA 1.609 53.646 52.037 -0.000 0.000 0.620 506 A CB -0.517 18.490 19.000 0.012 0.000 0.821 506 A HN 0.665 nan 8.150 nan 0.000 0.443 507 E N -0.107 120.093 120.200 0.000 0.000 2.077 507 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 507 E C 2.286 178.897 176.600 0.017 0.000 0.989 507 E CA 1.022 57.427 56.400 0.008 0.000 0.800 507 E CB -0.289 29.420 29.700 0.015 0.000 0.746 507 E HN 0.608 nan 8.360 nan 0.000 0.452 508 A N 0.699 123.529 122.820 0.017 0.000 1.933 508 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 508 A C 2.341 179.934 177.584 0.015 0.000 1.175 508 A CA 1.808 53.863 52.037 0.030 0.000 0.628 508 A CB -0.736 18.268 19.000 0.007 0.000 0.814 508 A HN 0.172 nan 8.150 nan 0.000 0.444 509 T N 0.431 114.984 114.554 -0.002 0.000 2.777 509 T HA -0.083 4.265 4.350 -0.002 0.000 0.266 509 T C 1.661 176.360 174.700 -0.003 0.000 1.040 509 T CA 1.323 63.420 62.100 -0.006 0.000 1.141 509 T CB -0.325 68.538 68.868 -0.008 0.000 0.868 509 T HN 0.538 nan 8.240 nan 0.000 0.444 510 N N 1.157 119.855 118.700 -0.003 0.000 2.467 510 N HA 0.172 4.911 4.740 -0.002 0.000 0.184 510 N C 0.644 176.140 175.510 -0.022 0.000 1.106 510 N CA -0.099 52.944 53.050 -0.012 0.000 0.892 510 N CB 0.105 38.584 38.487 -0.012 0.000 0.969 510 N HN 0.330 nan 8.380 nan 0.000 0.454 511 A N 2.842 125.657 122.820 -0.009 0.000 2.445 511 A HA 0.254 4.572 4.320 -0.002 0.000 0.242 511 A C -1.919 175.642 177.584 -0.038 0.000 1.075 511 A CA -0.896 51.129 52.037 -0.021 0.000 0.777 511 A CB -0.102 18.919 19.000 0.036 0.000 1.013 511 A HN 0.025 nan 8.150 nan 0.000 0.493 512 P HA 0.296 nan 4.420 nan 0.000 0.272 512 P C -0.757 176.610 177.300 0.111 0.000 1.230 512 P CA 0.006 62.981 63.100 -0.208 0.000 0.788 512 P CB 0.682 31.906 31.700 -0.793 0.000 0.949 513 R N 0.935 121.592 120.500 0.262 0.000 2.803 513 R HA 0.699 5.037 4.340 -0.002 0.000 0.276 513 R C -0.321 176.314 176.300 0.559 0.000 0.978 513 R CA -0.657 55.663 56.100 0.367 0.000 0.939 513 R CB 1.443 31.819 30.300 0.127 0.000 1.179 513 R HN 0.523 nan 8.270 nan 0.000 0.472 514 F N -1.335 118.784 119.950 0.282 0.000 2.620 514 F HA 0.654 5.180 4.527 -0.002 0.000 0.320 514 F C -0.737 175.183 175.800 0.199 0.000 1.069 514 F CA -0.926 57.164 58.000 0.150 0.000 0.953 514 F CB 2.011 40.945 39.000 -0.110 0.000 1.322 514 F HN 0.396 nan 8.300 nan 0.000 0.479 515 H N 1.000 120.157 119.070 0.145 0.000 3.112 515 H HA 0.286 4.840 4.556 -0.002 0.000 0.347 515 H C -2.287 173.125 175.328 0.141 0.000 1.188 515 H CA -0.447 55.628 56.048 0.044 0.000 1.240 515 H CB 1.810 31.570 29.762 -0.004 0.000 1.920 515 H HN 0.962 nan 8.280 nan 0.000 0.535 516 H N 4.272 123.053 119.070 -0.483 0.000 2.877 516 H HA 0.130 4.685 4.556 -0.002 0.000 0.347 516 H C -0.624 174.426 175.328 -0.463 0.000 1.042 516 H CA -0.293 55.556 56.048 -0.331 0.000 1.276 516 H CB 1.736 31.465 29.762 -0.053 0.000 1.681 516 H HN 0.804 nan 8.280 nan 0.000 0.521 517 Q N 3.902 123.620 119.800 -0.137 0.000 2.182 517 Q HA 0.146 4.484 4.340 -0.002 0.000 0.270 517 Q C 0.470 176.695 176.000 0.375 0.000 0.861 517 Q CA -0.605 55.242 55.803 0.074 0.000 1.098 517 Q CB 0.610 29.413 28.738 0.107 0.000 1.188 517 Q HN 0.733 nan 8.270 nan 0.000 0.464 518 W N 0.518 121.995 121.300 0.296 0.000 0.649 518 W HA -0.347 4.312 4.660 -0.001 0.000 0.221 518 W C -1.388 175.233 176.519 0.171 0.000 1.002 518 W CA 1.558 59.020 57.345 0.195 0.000 0.879 518 W CB -1.173 28.332 29.460 0.074 0.000 1.806 518 W HN 0.346 nan 8.180 nan 0.000 0.496 519 L N 2.964 124.189 121.223 0.004 0.000 2.349 519 L HA 0.526 4.864 4.340 -0.002 0.000 0.278 519 L C -1.573 175.270 176.870 -0.046 0.000 0.996 519 L CA -2.071 52.626 54.840 -0.238 0.000 0.825 519 L CB 1.090 42.841 42.059 -0.515 0.000 1.243 519 L HN -0.130 nan 8.230 nan 0.000 0.412 520 P HA 0.045 nan 4.420 nan 0.000 0.272 520 P C -0.688 176.545 177.300 -0.112 0.000 1.230 520 P CA -0.411 62.627 63.100 -0.102 0.000 0.788 520 P CB 0.915 32.575 31.700 -0.068 0.000 0.949 521 D N 1.493 121.843 120.400 -0.084 0.000 2.508 521 D HA 0.086 4.724 4.640 -0.002 0.000 0.224 521 D C -0.200 176.064 176.300 -0.060 0.000 1.171 521 D CA 0.115 54.126 54.000 0.020 0.000 1.006 521 D CB -0.463 40.366 40.800 0.047 0.000 1.073 521 D HN 0.417 nan 8.370 nan 0.000 0.513 522 E N 1.539 121.533 120.200 -0.344 0.000 2.352 522 E HA 0.286 4.635 4.350 -0.002 0.000 0.280 522 E C -1.295 175.029 176.600 -0.460 0.000 0.930 522 E CA -1.001 55.249 56.400 -0.250 0.000 0.765 522 E CB 1.076 30.697 29.700 -0.133 0.000 1.219 522 E HN 0.138 nan 8.360 nan 0.000 0.434 523 L N 3.265 124.418 121.223 -0.116 0.000 2.288 523 L HA 0.400 4.738 4.340 -0.002 0.000 0.283 523 L C -0.037 176.857 176.870 0.039 0.000 1.072 523 L CA -0.671 54.182 54.840 0.021 0.000 0.862 523 L CB 0.330 42.462 42.059 0.122 0.000 1.245 523 L HN 0.614 nan 8.230 nan 0.000 0.432 524 R N 4.153 124.696 120.500 0.072 0.000 2.442 524 R HA 0.465 4.804 4.340 -0.002 0.000 0.291 524 R C -0.975 175.441 176.300 0.192 0.000 1.069 524 R CA -0.271 55.907 56.100 0.129 0.000 1.022 524 R CB 0.958 31.364 30.300 0.177 0.000 0.976 524 R HN 0.500 nan 8.270 nan 0.000 0.443 525 V N 0.044 120.063 119.914 0.176 0.000 3.007 525 V HA 0.559 4.678 4.120 -0.002 0.000 0.311 525 V C -0.618 175.640 176.094 0.273 0.000 1.120 525 V CA -1.029 61.434 62.300 0.272 0.000 0.980 525 V CB 2.037 33.988 31.823 0.213 0.000 1.033 525 V HN 0.850 nan 8.190 nan 0.000 0.429 526 E N 0.894 121.313 120.200 0.365 0.000 2.267 526 E HA 0.461 4.810 4.350 -0.002 0.000 0.258 526 E C -0.659 176.048 176.600 0.178 0.000 1.074 526 E CA -1.011 55.510 56.400 0.201 0.000 0.915 526 E CB 1.268 31.048 29.700 0.135 0.000 1.186 526 E HN 0.676 nan 8.360 nan 0.000 0.439 527 K N -0.354 120.087 120.400 0.069 0.000 2.219 527 K HA 0.301 4.620 4.320 -0.002 0.000 0.258 527 K C 0.614 177.161 176.600 -0.087 0.000 1.008 527 K CA 0.579 56.883 56.287 0.029 0.000 0.928 527 K CB 0.547 33.051 32.500 0.007 0.000 0.983 527 K HN 0.785 nan 8.250 nan 0.000 0.484 528 G N 0.786 109.512 108.800 -0.123 0.000 2.296 528 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 -0.469 174.191 174.900 -0.401 0.000 1.000 528 G CA -0.701 44.223 45.100 -0.293 0.000 0.672 528 G HN 0.378 nan 8.290 nan 0.000 0.483 529 F N 2.028 121.989 119.950 0.018 0.000 2.397 529 F HA 0.745 5.271 4.527 -0.003 0.000 0.331 529 F C 1.058 176.854 175.800 -0.008 0.000 1.090 529 F CA -0.393 57.608 58.000 0.001 0.000 1.065 529 F CB 1.852 40.850 39.000 -0.003 0.000 1.184 529 F HN 0.034 nan 8.300 nan 0.000 0.499 530 S N 2.982 118.783 115.700 0.169 0.000 2.549 530 S HA 0.123 4.592 4.470 -0.002 0.000 0.286 530 S C -1.634 173.010 174.600 0.074 0.000 1.314 530 S CA -1.035 57.215 58.200 0.084 0.000 1.062 530 S CB 0.811 64.043 63.200 0.053 0.000 0.865 530 S HN 0.362 nan 8.310 nan 0.000 0.498 531 P HA -0.066 nan 4.420 nan 0.000 0.218 531 P C 0.737 178.050 177.300 0.021 0.000 1.149 531 P CA 0.919 64.040 63.100 0.035 0.000 0.817 531 P CB 0.100 31.815 31.700 0.025 0.000 0.785 532 D N -1.329 119.081 120.400 0.017 0.000 2.117 532 D HA -0.101 4.538 4.640 -0.002 0.000 0.198 532 D C 1.789 178.089 176.300 -0.001 0.000 0.982 532 D CA 1.438 55.441 54.000 0.007 0.000 0.828 532 D CB -0.857 39.946 40.800 0.005 0.000 0.967 532 D HN 0.155 nan 8.370 nan 0.000 0.464 533 T N 1.550 116.108 114.554 0.005 0.000 2.777 533 T HA -0.034 4.314 4.350 -0.002 0.000 0.266 533 T C 2.241 176.916 174.700 -0.042 0.000 1.040 533 T CA 0.465 62.555 62.100 -0.017 0.000 1.141 533 T CB -0.201 68.668 68.868 0.001 0.000 0.868 533 T HN 0.111 nan 8.240 nan 0.000 0.444 534 L N 0.846 122.058 121.223 -0.019 0.000 2.131 534 L HA -0.064 4.275 4.340 -0.002 0.000 0.210 534 L C 2.685 179.538 176.870 -0.029 0.000 1.092 534 L CA 1.223 56.042 54.840 -0.035 0.000 0.759 534 L CB -0.524 41.538 42.059 0.005 0.000 0.903 534 L HN 0.246 nan 8.230 nan 0.000 0.435 535 K N 1.005 121.396 120.400 -0.015 0.000 2.057 535 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 535 K C 2.154 178.741 176.600 -0.021 0.000 1.049 535 K CA 1.247 57.527 56.287 -0.013 0.000 0.931 535 K CB -0.045 32.451 32.500 -0.006 0.000 0.714 535 K HN 0.245 nan 8.250 nan 0.000 0.440 536 L N 1.005 122.211 121.223 -0.028 0.000 2.083 536 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 536 L C 2.446 179.290 176.870 -0.044 0.000 1.083 536 L CA 0.881 55.702 54.840 -0.033 0.000 0.752 536 L CB -0.317 41.720 42.059 -0.036 0.000 0.899 536 L HN 0.234 nan 8.230 nan 0.000 0.433 537 L N -0.533 120.652 121.223 -0.062 0.000 2.056 537 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 537 L C 2.532 179.375 176.870 -0.045 0.000 1.078 537 L CA 1.323 56.118 54.840 -0.075 0.000 0.749 537 L CB -0.407 41.580 42.059 -0.120 0.000 0.901 537 L HN 0.282 nan 8.230 nan 0.000 0.433 538 E N 0.001 120.181 120.200 -0.034 0.000 2.153 538 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 538 E C 2.231 178.823 176.600 -0.013 0.000 0.988 538 E CA 1.044 57.434 56.400 -0.018 0.000 0.811 538 E CB -0.143 29.550 29.700 -0.012 0.000 0.746 538 E HN 0.495 nan 8.360 nan 0.000 0.466 539 A N 1.495 124.305 122.820 -0.017 0.000 2.015 539 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 539 A C 1.824 179.400 177.584 -0.013 0.000 1.163 539 A CA 1.076 53.105 52.037 -0.013 0.000 0.646 539 A CB -0.152 18.840 19.000 -0.014 0.000 0.806 539 A HN 0.036 nan 8.150 nan 0.000 0.448 540 K N -1.618 118.770 120.400 -0.019 0.000 2.432 540 K HA 0.165 4.484 4.320 -0.002 0.000 0.196 540 K C 1.104 177.698 176.600 -0.011 0.000 1.038 540 K CA 0.558 56.834 56.287 -0.018 0.000 0.986 540 K CB -0.004 32.479 32.500 -0.029 0.000 0.782 540 K HN 0.644 nan 8.250 nan 0.000 0.485 541 G N 0.683 109.478 108.800 -0.007 0.000 2.184 541 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.206 541 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.206 541 G C -0.215 174.693 174.900 0.013 0.000 0.995 541 G CA -0.529 44.573 45.100 0.003 0.000 0.651 541 G HN 0.091 nan 8.290 nan 0.000 0.511 542 Q N 0.482 120.287 119.800 0.009 0.000 2.352 542 Q HA 0.348 4.686 4.340 -0.002 0.000 0.260 542 Q C 0.089 176.106 176.000 0.030 0.000 0.976 542 Q CA 0.177 55.999 55.803 0.031 0.000 0.881 542 Q CB 0.888 29.631 28.738 0.009 0.000 1.235 542 Q HN 0.182 nan 8.270 nan 0.000 0.419 543 K N 2.279 122.710 120.400 0.052 0.000 2.229 543 K HA 0.233 4.552 4.320 -0.002 0.000 0.247 543 K C -0.592 176.017 176.600 0.015 0.000 1.117 543 K CA -0.458 55.846 56.287 0.028 0.000 1.036 543 K CB 0.051 32.567 32.500 0.027 0.000 1.654 543 K HN 0.299 nan 8.250 nan 0.000 0.405 544 V N 1.782 121.700 119.914 0.008 0.000 2.540 544 V HA 0.147 4.266 4.120 -0.002 0.000 0.297 544 V C 0.535 176.637 176.094 0.013 0.000 1.024 544 V CA -0.225 62.077 62.300 0.004 0.000 1.105 544 V CB 0.646 32.464 31.823 -0.009 0.000 0.938 544 V HN 0.641 nan 8.190 nan 0.000 0.482 545 A N 6.006 128.840 122.820 0.023 0.000 2.375 545 A HA 0.673 4.992 4.320 -0.002 0.000 0.291 545 A C -0.926 176.691 177.584 0.054 0.000 1.160 545 A CA -0.610 51.445 52.037 0.030 0.000 0.747 545 A CB 1.025 20.035 19.000 0.018 0.000 1.170 545 A HN 0.804 nan 8.150 nan 0.000 0.458 546 L N 2.865 124.122 121.223 0.056 0.000 2.369 546 L HA 0.476 4.815 4.340 -0.002 0.000 0.279 546 L C 0.042 176.950 176.870 0.062 0.000 1.108 546 L CA 0.994 55.878 54.840 0.074 0.000 0.852 546 L CB -0.115 41.984 42.059 0.067 0.000 1.169 546 L HN 0.724 nan 8.230 nan 0.000 0.452 547 K N 3.009 123.453 120.400 0.072 0.000 2.263 547 K HA 0.426 4.745 4.320 -0.002 0.000 0.249 547 K C -0.799 175.832 176.600 0.052 0.000 1.076 547 K CA -1.018 55.301 56.287 0.055 0.000 0.884 547 K CB 1.063 33.593 32.500 0.050 0.000 1.394 547 K HN 0.601 nan 8.250 nan 0.000 0.476 548 E N 0.793 121.015 120.200 0.037 0.000 2.438 548 E HA 0.095 4.444 4.350 -0.002 0.000 0.261 548 E C -0.059 176.559 176.600 0.030 0.000 1.103 548 E CA -0.150 56.268 56.400 0.030 0.000 0.959 548 E CB 0.191 29.904 29.700 0.022 0.000 0.958 548 E HN 0.601 nan 8.360 nan 0.000 0.447 552 S N 0.074 115.766 115.700 -0.014 0.000 2.592 552 S HA 0.482 4.950 4.470 -0.002 0.000 0.151 552 S C 0.060 174.672 174.600 0.020 0.000 1.280 552 S CA 0.334 58.539 58.200 0.008 0.000 1.187 552 S CB -0.394 62.819 63.200 0.021 0.000 1.471 552 S HN 1.591 nan 8.310 nan 0.000 0.409 553 T N 2.116 116.669 114.554 -0.002 0.000 2.919 553 T HA 0.536 4.885 4.350 -0.002 0.000 0.302 553 T C -0.487 174.238 174.700 0.041 0.000 1.031 553 T CA -0.387 61.706 62.100 -0.011 0.000 1.127 553 T CB 0.927 69.770 68.868 -0.042 0.000 0.952 553 T HN 0.424 nan 8.240 nan 0.000 0.540 554 Q N 2.264 122.123 119.800 0.098 0.000 2.414 554 Q HA 0.459 4.797 4.340 -0.002 0.000 0.256 554 Q C -1.078 174.997 176.000 0.125 0.000 0.974 554 Q CA -0.445 55.435 55.803 0.130 0.000 0.723 554 Q CB 2.054 30.909 28.738 0.195 0.000 1.281 554 Q HN 0.851 nan 8.270 nan 0.000 0.470 555 S N 2.010 117.740 115.700 0.050 0.000 2.599 555 S HA 0.819 5.288 4.470 -0.002 0.000 0.294 555 S C 0.065 174.665 174.600 0.000 0.000 1.094 555 S CA -0.573 57.635 58.200 0.013 0.000 0.931 555 S CB 1.845 65.017 63.200 -0.046 0.000 1.093 555 S HN 0.462 nan 8.310 nan 0.000 0.488 559 G N 4.162 113.161 108.800 0.332 0.000 2.503 559 G HA2 0.528 4.486 3.960 -0.002 0.000 0.257 559 G HA3 0.528 4.486 3.960 -0.002 0.000 0.257 559 G C -0.791 174.235 174.900 0.210 0.000 1.214 559 G CA -0.843 44.458 45.100 0.334 0.000 0.839 559 G HN 0.565 nan 8.290 nan 0.000 0.559 560 P HA -0.094 nan 4.420 nan 0.000 0.222 560 P C 0.793 178.139 177.300 0.075 0.000 1.147 560 P CA 1.233 64.395 63.100 0.102 0.000 0.790 560 P CB 0.264 32.004 31.700 0.066 0.000 0.780 561 D N -1.332 119.117 120.400 0.083 0.000 2.340 561 D HA 0.045 4.684 4.640 -0.002 0.000 0.220 561 D C 1.456 177.777 176.300 0.035 0.000 1.039 561 D CA 0.776 54.808 54.000 0.053 0.000 0.866 561 D CB -0.460 40.373 40.800 0.055 0.000 0.913 561 D HN 0.266 nan 8.370 nan 0.000 0.523 562 G N 0.614 109.441 108.800 0.045 0.000 2.213 562 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.226 562 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.226 562 G C 0.107 174.986 174.900 -0.036 0.000 0.992 562 G CA 0.152 45.257 45.100 0.008 0.000 0.632 562 G HN 0.523 nan 8.290 nan 0.000 0.511 563 E N 0.928 121.105 120.200 -0.039 0.000 2.384 563 E HA 0.510 4.858 4.350 -0.002 0.000 0.266 563 E C 0.564 176.984 176.600 -0.300 0.000 1.012 563 E CA -0.075 56.205 56.400 -0.200 0.000 0.901 563 E CB 0.212 29.781 29.700 -0.217 0.000 0.967 563 E HN 0.410 nan 8.360 nan 0.000 0.435 564 L N 4.981 125.956 121.223 -0.413 0.000 2.317 564 L HA 0.418 4.757 4.340 -0.002 0.000 0.281 564 L C -0.830 175.734 176.870 -0.511 0.000 1.024 564 L CA -0.941 53.715 54.840 -0.307 0.000 0.810 564 L CB 0.810 42.767 42.059 -0.170 0.000 1.240 564 L HN 0.591 nan 8.230 nan 0.000 0.427 565 Y N 0.823 121.099 120.300 -0.041 0.000 2.361 565 Y HA 0.701 5.249 4.550 -0.003 0.000 0.337 565 Y C 0.541 176.410 175.900 -0.050 0.000 0.965 565 Y CA -0.732 57.344 58.100 -0.040 0.000 1.091 565 Y CB 2.293 40.727 38.460 -0.044 0.000 1.182 565 Y HN 0.586 nan 8.280 nan 0.000 0.450 566 G N 0.789 109.639 108.800 0.085 0.000 2.605 566 G HA2 0.836 4.795 3.960 -0.002 0.000 0.296 566 G HA3 0.836 4.795 3.960 -0.002 0.000 0.296 566 G C -1.768 173.155 174.900 0.038 0.000 1.304 566 G CA -1.073 44.053 45.100 0.043 0.000 0.941 566 G HN 0.812 nan 8.290 nan 0.000 0.475 567 A N 0.102 122.936 122.820 0.024 0.000 2.513 567 A HA 0.760 5.078 4.320 -0.002 0.000 0.296 567 A C -0.466 177.130 177.584 0.021 0.000 1.052 567 A CA -0.438 51.610 52.037 0.019 0.000 0.714 567 A CB 1.545 20.551 19.000 0.009 0.000 1.279 567 A HN 0.876 nan 8.150 nan 0.000 0.397 568 S N 1.150 116.863 115.700 0.022 0.000 2.525 568 S HA 0.392 4.861 4.470 -0.002 0.000 0.290 568 S C -0.375 174.236 174.600 0.018 0.000 1.152 568 S CA -0.421 57.795 58.200 0.026 0.000 1.072 568 S CB 1.078 64.293 63.200 0.025 0.000 1.027 568 S HN 0.756 nan 8.310 nan 0.000 0.500 569 D N 3.012 123.424 120.400 0.019 0.000 2.458 569 D HA 0.073 4.711 4.640 -0.002 0.000 0.243 569 D C -1.310 174.995 176.300 0.008 0.000 1.146 569 D CA -1.398 52.608 54.000 0.010 0.000 0.877 569 D CB 1.204 42.010 40.800 0.010 0.000 1.176 569 D HN 0.195 nan 8.370 nan 0.000 0.461 570 P HA -0.038 nan 4.420 nan 0.000 0.229 570 P C 0.897 178.198 177.300 0.002 0.000 1.160 570 P CA 0.497 63.598 63.100 0.002 0.000 0.777 570 P CB 0.385 32.084 31.700 -0.002 0.000 0.814 571 R N -0.140 120.360 120.500 0.001 0.000 2.237 571 R HA 0.078 4.416 4.340 -0.002 0.000 0.219 571 R C 0.553 176.855 176.300 0.003 0.000 1.080 571 R CA 0.624 56.724 56.100 0.001 0.000 0.995 571 R CB -0.217 30.083 30.300 -0.000 0.000 0.875 571 R HN 0.107 nan 8.270 nan 0.000 0.462 572 S N 1.098 116.802 115.700 0.006 0.000 2.498 572 S HA 0.227 4.696 4.470 -0.002 0.000 0.324 572 S C -0.096 174.508 174.600 0.007 0.000 1.071 572 S CA -0.867 57.337 58.200 0.006 0.000 1.113 572 S CB 1.686 64.892 63.200 0.011 0.000 0.976 572 S HN 0.130 nan 8.310 nan 0.000 0.462 573 V N 0.836 120.754 119.914 0.006 0.000 2.843 573 V HA 0.333 4.452 4.120 -0.002 0.000 0.305 573 V C 0.379 176.478 176.094 0.007 0.000 1.065 573 V CA -0.222 62.083 62.300 0.007 0.000 1.116 573 V CB 0.057 31.885 31.823 0.008 0.000 0.968 573 V HN 0.922 nan 8.190 nan 0.000 0.487 574 D N 0.020 120.425 120.400 0.007 0.000 3.077 574 D HA -0.155 4.484 4.640 -0.002 0.000 0.212 574 D C 0.153 176.457 176.300 0.006 0.000 1.125 574 D CA 1.605 55.609 54.000 0.006 0.000 0.970 574 D CB -1.111 39.693 40.800 0.006 0.000 1.110 574 D HN 1.129 nan 8.370 nan 0.000 0.419 575 D N 0.543 120.948 120.400 0.009 0.000 2.411 575 D HA 0.594 5.232 4.640 -0.002 0.000 0.251 575 D C 0.263 176.570 176.300 0.011 0.000 1.201 575 D CA -0.593 53.414 54.000 0.012 0.000 0.996 575 D CB 1.272 42.084 40.800 0.020 0.000 1.101 575 D HN 0.181 nan 8.370 nan 0.000 0.504 576 L N -1.579 119.651 121.223 0.013 0.000 2.591 576 L HA 0.480 4.818 4.340 -0.002 0.000 0.257 576 L C -1.535 175.345 176.870 0.016 0.000 0.935 576 L CA -0.052 54.795 54.840 0.011 0.000 0.873 576 L CB 2.357 44.419 42.059 0.004 0.000 1.397 576 L HN 0.556 nan 8.230 nan 0.000 0.414 577 T N 3.288 117.853 114.554 0.018 0.000 2.812 577 T HA 0.954 5.302 4.350 -0.002 0.000 0.282 577 T C -0.791 173.920 174.700 0.018 0.000 0.990 577 T CA 0.016 62.129 62.100 0.022 0.000 0.960 577 T CB 1.450 70.333 68.868 0.025 0.000 0.948 577 T HN 0.901 nan 8.240 nan 0.000 0.438 578 A N 2.213 125.046 122.820 0.021 0.000 2.594 578 A HA 1.042 5.361 4.320 -0.002 0.000 0.291 578 A C -0.179 177.433 177.584 0.046 0.000 1.105 578 A CA -0.464 51.589 52.037 0.026 0.000 0.694 578 A CB 1.812 20.826 19.000 0.022 0.000 1.291 578 A HN 1.086 nan 8.150 nan 0.000 0.410 579 G N -1.316 107.523 108.800 0.065 0.000 2.731 579 G HA2 0.781 4.740 3.960 -0.002 0.000 0.309 579 G HA3 0.781 4.740 3.960 -0.002 0.000 0.309 579 G C -1.227 173.800 174.900 0.211 0.000 1.273 579 G CA 0.322 45.497 45.100 0.125 0.000 0.798 579 G HN 2.118 nan 8.290 nan 0.000 0.509 580 Y N 0.000 120.279 120.300 -0.034 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758