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 2dbx_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 0.000 174.699 174.700 -0.002 0.000 1.109 391 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 391 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 392 T N 1.300 115.900 114.554 0.076 0.000 2.923 392 T HA 0.576 4.925 4.350 -0.002 0.000 0.311 392 T C -2.118 172.726 174.700 0.241 0.000 1.183 392 T CA -0.592 61.597 62.100 0.148 0.000 1.020 392 T CB 1.474 70.436 68.868 0.155 0.000 1.165 392 T HN 0.711 nan 8.240 nan 0.000 0.482 393 H N 2.816 121.956 119.070 0.117 0.000 2.637 393 H HA 0.617 5.171 4.556 -0.003 0.000 0.363 393 H C -1.696 173.708 175.328 0.127 0.000 1.131 393 H CA -0.467 55.611 56.048 0.049 0.000 1.183 393 H CB 1.595 31.345 29.762 -0.020 0.000 1.637 393 H HN 0.775 nan 8.280 nan 0.000 0.531 394 Y N 0.616 120.447 120.300 -0.781 0.000 2.562 394 Y HA 0.640 5.189 4.550 -0.002 0.000 0.345 394 Y C -1.417 174.178 175.900 -0.508 0.000 1.045 394 Y CA -0.931 56.909 58.100 -0.433 0.000 1.028 394 Y CB 1.362 39.690 38.460 -0.219 0.000 1.297 394 Y HN 0.379 nan 8.280 nan 0.000 0.463 395 S N 1.394 117.090 115.700 -0.008 0.000 2.568 395 S HA 0.857 5.326 4.470 -0.002 0.000 0.293 395 S C -1.336 173.307 174.600 0.073 0.000 1.089 395 S CA -0.794 57.414 58.200 0.013 0.000 0.945 395 S CB 2.059 65.317 63.200 0.096 0.000 1.077 395 S HN 0.616 nan 8.310 nan 0.000 0.485 396 V N 1.892 121.836 119.914 0.049 0.000 2.808 396 V HA 0.639 4.758 4.120 -0.002 0.000 0.308 396 V C -1.163 174.951 176.094 0.034 0.000 1.099 396 V CA -0.649 61.682 62.300 0.053 0.000 0.920 396 V CB 2.034 33.897 31.823 0.067 0.000 1.014 396 V HN 0.678 nan 8.190 nan 0.000 0.425 397 V N 3.400 123.334 119.914 0.033 0.000 2.623 397 V HA 0.488 4.606 4.120 -0.002 0.000 0.304 397 V C -0.796 175.314 176.094 0.027 0.000 1.054 397 V CA -0.655 61.658 62.300 0.023 0.000 0.882 397 V CB 2.083 33.913 31.823 0.011 0.000 1.002 397 V HN 1.101 nan 8.190 nan 0.000 0.424 398 D N 3.543 123.960 120.400 0.028 0.000 2.478 398 D HA 0.264 4.902 4.640 -0.002 0.000 0.263 398 D C 1.128 177.432 176.300 0.006 0.000 1.153 398 D CA -0.726 53.298 54.000 0.040 0.000 1.038 398 D CB 0.823 41.653 40.800 0.051 0.000 1.120 398 D HN 0.527 nan 8.370 nan 0.000 0.564 399 K N -0.693 119.711 120.400 0.006 0.000 2.211 399 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 399 K C 0.226 176.814 176.600 -0.021 0.000 1.047 399 K CA 1.268 57.530 56.287 -0.041 0.000 0.935 399 K CB -0.234 32.251 32.500 -0.024 0.000 0.728 399 K HN 0.214 nan 8.250 nan 0.000 0.452 400 D N 0.096 120.497 120.400 0.002 0.000 2.349 400 D HA 0.057 4.696 4.640 -0.002 0.000 0.215 400 D C 1.079 177.382 176.300 0.005 0.000 1.016 400 D CA 1.070 55.073 54.000 0.004 0.000 0.870 400 D CB 0.746 41.552 40.800 0.011 0.000 0.917 400 D HN 0.563 nan 8.370 nan 0.000 0.524 401 G N 0.585 109.388 108.800 0.004 0.000 2.176 401 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.232 401 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.232 401 G C 0.202 175.112 174.900 0.017 0.000 0.986 401 G CA -0.488 44.619 45.100 0.011 0.000 0.643 401 G HN 0.187 nan 8.290 nan 0.000 0.522 402 N N 1.084 119.793 118.700 0.016 0.000 2.508 402 N HA 0.567 5.305 4.740 -0.002 0.000 0.264 402 N C 0.260 175.781 175.510 0.017 0.000 1.216 402 N CA 1.016 54.076 53.050 0.016 0.000 0.943 402 N CB 1.488 39.984 38.487 0.015 0.000 1.113 402 N HN 0.911 nan 8.380 nan 0.000 0.447 403 A N 1.108 123.937 122.820 0.015 0.000 2.435 403 A HA 0.727 5.045 4.320 -0.002 0.000 0.304 403 A C -0.902 176.684 177.584 0.004 0.000 1.064 403 A CA -0.576 51.470 52.037 0.014 0.000 0.727 403 A CB 1.408 20.420 19.000 0.019 0.000 1.284 403 A HN 0.351 nan 8.150 nan 0.000 0.415 404 V N 0.309 120.221 119.914 -0.004 0.000 2.808 404 V HA 0.767 4.885 4.120 -0.002 0.000 0.308 404 V C -0.167 175.888 176.094 -0.065 0.000 1.099 404 V CA -0.178 62.103 62.300 -0.032 0.000 0.920 404 V CB 1.847 33.652 31.823 -0.031 0.000 1.014 404 V HN 1.569 nan 8.190 nan 0.000 0.425 405 A N 3.989 126.752 122.820 -0.094 0.000 2.335 405 A HA 0.903 5.221 4.320 -0.002 0.000 0.304 405 A C -1.195 176.228 177.584 -0.267 0.000 1.118 405 A CA -0.539 51.430 52.037 -0.113 0.000 0.757 405 A CB 1.673 20.724 19.000 0.085 0.000 1.188 405 A HN 0.729 nan 8.150 nan 0.000 0.460 406 V N 2.161 121.664 119.914 -0.685 0.000 2.540 406 V HA 0.660 4.778 4.120 -0.002 0.000 0.302 406 V C -0.230 175.463 176.094 -0.670 0.000 1.035 406 V CA -0.326 61.519 62.300 -0.759 0.000 0.873 406 V CB 2.109 33.174 31.823 -1.263 0.000 0.992 406 V HN 0.909 nan 8.190 nan 0.000 0.428 407 T N 5.578 120.010 114.554 -0.204 0.000 2.840 407 T HA 0.654 5.002 4.350 -0.002 0.000 0.287 407 T C -0.942 173.833 174.700 0.125 0.000 0.991 407 T CA -0.400 61.721 62.100 0.035 0.000 0.964 407 T CB 0.727 69.678 68.868 0.137 0.000 0.954 407 T HN 0.717 nan 8.240 nan 0.000 0.438 408 Y N -0.015 120.265 120.300 -0.034 0.000 2.644 408 Y HA 0.891 5.440 4.550 -0.002 0.000 0.338 408 Y C -0.519 175.385 175.900 0.006 0.000 1.119 408 Y CA -1.114 56.981 58.100 -0.008 0.000 1.060 408 Y CB 2.159 40.624 38.460 0.008 0.000 1.294 408 Y HN 0.608 nan 8.280 nan 0.000 0.472 409 T N 0.416 114.915 114.554 -0.092 0.000 2.700 409 T HA 0.312 4.661 4.350 -0.002 0.000 0.307 409 T C -1.056 173.561 174.700 -0.138 0.000 1.580 409 T CA -0.719 61.284 62.100 -0.162 0.000 0.992 409 T CB 1.470 70.306 68.868 -0.054 0.000 1.577 409 T HN 0.825 nan 8.240 nan 0.000 0.496 410 L N 1.929 123.085 121.223 -0.111 0.000 2.766 410 L HA 0.370 4.709 4.340 -0.002 0.000 0.242 410 L C 1.224 178.086 176.870 -0.013 0.000 1.136 410 L CA 0.330 55.134 54.840 -0.059 0.000 0.933 410 L CB -0.046 41.980 42.059 -0.054 0.000 1.241 410 L HN 0.859 nan 8.230 nan 0.000 0.522 411 N N -0.147 118.550 118.700 -0.006 0.000 3.201 411 N HA -0.203 4.535 4.740 -0.002 0.000 0.239 411 N C 0.475 176.031 175.510 0.077 0.000 0.491 411 N CA 1.947 55.029 53.050 0.055 0.000 2.117 411 N CB -1.127 37.402 38.487 0.071 0.000 1.713 411 N HN 0.254 nan 8.380 nan 0.000 0.325 412 T N -1.008 113.593 114.554 0.078 0.000 2.754 412 T HA 0.504 4.853 4.350 -0.002 0.000 0.286 412 T C 0.213 174.918 174.700 0.009 0.000 0.997 412 T CA 0.514 62.656 62.100 0.071 0.000 0.982 412 T CB 0.352 69.252 68.868 0.052 0.000 1.027 412 T HN 0.482 nan 8.240 nan 0.000 0.529 413 T N 2.449 116.991 114.554 -0.018 0.000 2.793 413 T HA 0.212 4.561 4.350 -0.002 0.000 0.289 413 T C -0.028 174.642 174.700 -0.050 0.000 0.956 413 T CA 0.216 62.221 62.100 -0.159 0.000 1.177 413 T CB -1.007 67.759 68.868 -0.169 0.000 0.897 413 T HN 0.639 nan 8.240 nan 0.000 0.533 414 F N 0.658 120.601 119.950 -0.011 0.000 2.699 414 F HA -0.240 4.286 4.527 -0.002 0.000 0.343 414 F C 1.618 177.410 175.800 -0.014 0.000 0.633 414 F CA 1.217 59.208 58.000 -0.015 0.000 1.365 414 F CB -2.232 36.763 39.000 -0.010 0.000 1.795 414 F HN 1.125 nan 8.300 nan 0.000 0.304 415 G N 0.594 109.459 108.800 0.108 0.000 2.611 415 G HA2 -0.417 3.541 3.960 -0.002 0.000 0.301 415 G HA3 -0.417 3.541 3.960 -0.002 0.000 0.301 415 G C 1.065 176.016 174.900 0.083 0.000 1.233 415 G CA 1.807 46.951 45.100 0.072 0.000 0.993 415 G HN 1.232 nan 8.290 nan 0.000 0.553 416 T N -1.134 113.457 114.554 0.061 0.000 3.035 416 T HA 0.344 4.693 4.350 -0.002 0.000 0.268 416 T C 2.660 177.388 174.700 0.047 0.000 1.109 416 T CA 1.891 64.019 62.100 0.046 0.000 1.119 416 T CB -0.277 68.611 68.868 0.033 0.000 0.900 416 T HN 2.798 nan 8.240 nan 0.000 0.503 417 G N 1.241 110.080 108.800 0.066 0.000 2.143 417 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.249 417 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.249 417 G C -0.010 174.890 174.900 0.001 0.000 0.981 417 G CA 0.119 45.238 45.100 0.031 0.000 0.665 417 G HN 0.673 nan 8.290 nan 0.000 0.528 418 I N 1.056 121.636 120.570 0.016 0.000 2.321 418 I HA 0.416 4.585 4.170 -0.002 0.000 0.291 418 I C 0.618 176.742 176.117 0.011 0.000 0.998 418 I CA -1.064 60.241 61.300 0.007 0.000 1.227 418 I CB 1.717 39.724 38.000 0.011 0.000 1.368 418 I HN -0.128 nan 8.210 nan 0.000 0.466 419 V N 5.636 125.552 119.914 0.003 0.000 2.607 419 V HA 0.337 4.456 4.120 -0.002 0.000 0.289 419 V C 0.707 176.806 176.094 0.007 0.000 1.053 419 V CA -0.602 61.702 62.300 0.006 0.000 0.996 419 V CB 1.621 33.444 31.823 -0.001 0.000 0.995 419 V HN 0.848 nan 8.190 nan 0.000 0.476 420 A N 4.691 127.517 122.820 0.011 0.000 2.539 420 A HA 0.599 4.918 4.320 -0.002 0.000 0.306 420 A C 1.198 178.786 177.584 0.008 0.000 1.392 420 A CA 0.464 52.507 52.037 0.011 0.000 1.060 420 A CB -0.947 18.061 19.000 0.014 0.000 1.134 420 A HN 1.764 nan 8.150 nan 0.000 0.542 421 G N 2.008 110.811 108.800 0.005 0.000 2.634 421 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.309 421 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.309 421 G C 0.504 175.406 174.900 0.003 0.000 1.265 421 G CA 0.562 45.664 45.100 0.004 0.000 0.998 421 G HN 0.677 nan 8.290 nan 0.000 0.551 422 E N 1.398 121.600 120.200 0.003 0.000 2.394 422 E HA 0.199 4.547 4.350 -0.002 0.000 0.191 422 E C 2.319 178.922 176.600 0.005 0.000 1.044 422 E CA 0.877 57.279 56.400 0.003 0.000 0.939 422 E CB 0.197 29.898 29.700 0.002 0.000 1.089 422 E HN 0.582 nan 8.360 nan 0.000 0.456 423 S N -0.819 114.885 115.700 0.007 0.000 2.470 423 S HA 0.070 4.538 4.470 -0.002 0.000 0.225 423 S C 1.741 176.348 174.600 0.010 0.000 1.006 423 S CA 0.666 58.872 58.200 0.009 0.000 0.934 423 S CB 0.024 63.231 63.200 0.012 0.000 0.778 423 S HN 0.274 nan 8.310 nan 0.000 0.517 424 G N 1.021 109.826 108.800 0.009 0.000 2.162 424 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.260 424 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.260 424 G C -0.029 174.880 174.900 0.016 0.000 0.976 424 G CA 0.386 45.492 45.100 0.010 0.000 0.655 424 G HN 0.614 nan 8.290 nan 0.000 0.533 425 I N 1.128 121.708 120.570 0.017 0.000 2.321 425 I HA 0.397 4.565 4.170 -0.002 0.000 0.291 425 I C 0.928 177.059 176.117 0.023 0.000 0.998 425 I CA -0.896 60.416 61.300 0.021 0.000 1.227 425 I CB 1.262 39.274 38.000 0.020 0.000 1.368 425 I HN -0.045 nan 8.210 nan 0.000 0.466 426 L N 6.842 128.084 121.223 0.031 0.000 2.426 426 L HA 0.285 4.624 4.340 -0.002 0.000 0.271 426 L C -0.252 176.636 176.870 0.030 0.000 1.169 426 L CA -0.234 54.629 54.840 0.040 0.000 0.836 426 L CB 0.605 42.709 42.059 0.075 0.000 1.112 426 L HN 0.427 nan 8.230 nan 0.000 0.465 427 L N 2.934 124.176 121.223 0.031 0.000 2.295 427 L HA 0.283 4.622 4.340 -0.002 0.000 0.285 427 L C 0.141 177.028 176.870 0.028 0.000 1.035 427 L CA -0.757 54.099 54.840 0.026 0.000 0.806 427 L CB 1.471 43.545 42.059 0.025 0.000 1.214 427 L HN 0.678 nan 8.230 nan 0.000 0.426 428 N N 1.178 119.890 118.700 0.020 0.000 2.371 428 N HA 0.023 4.761 4.740 -0.002 0.000 0.243 428 N C -0.211 175.315 175.510 0.028 0.000 1.287 428 N CA -0.451 52.610 53.050 0.018 0.000 0.911 428 N CB 0.314 38.806 38.487 0.008 0.000 1.142 428 N HN 0.607 nan 8.380 nan 0.000 0.451 429 N N -0.915 117.802 118.700 0.029 0.000 2.598 429 N HA 0.144 4.883 4.740 -0.002 0.000 0.309 429 N C -0.704 174.825 175.510 0.032 0.000 1.645 429 N CA -0.555 52.514 53.050 0.033 0.000 0.936 429 N CB 0.309 38.813 38.487 0.029 0.000 1.323 429 N HN 0.592 nan 8.380 nan 0.000 0.497 433 D N -0.202 120.211 120.400 0.021 0.000 2.347 433 D HA 0.087 4.725 4.640 -0.002 0.000 0.215 433 D C 0.293 176.581 176.300 -0.020 0.000 0.976 433 D CA 0.465 54.461 54.000 -0.006 0.000 0.884 433 D CB 0.079 40.832 40.800 -0.077 0.000 0.915 433 D HN 0.207 nan 8.370 nan 0.000 0.526 434 F N 0.615 120.593 119.950 0.047 0.000 2.399 434 F HA 0.128 4.654 4.527 -0.002 0.000 0.313 434 F C 1.264 177.088 175.800 0.039 0.000 1.202 434 F CA -0.777 57.247 58.000 0.040 0.000 1.192 434 F CB 0.686 39.704 39.000 0.030 0.000 1.256 434 F HN -0.396 nan 8.300 nan 0.000 0.558 435 S N 1.116 116.991 115.700 0.292 0.000 2.416 435 S HA 0.481 4.950 4.470 -0.002 0.000 0.287 435 S C 0.719 175.390 174.600 0.117 0.000 1.139 435 S CA -0.300 57.997 58.200 0.161 0.000 1.058 435 S CB 0.550 63.828 63.200 0.131 0.000 0.967 435 S HN 0.739 nan 8.310 nan 0.000 0.495 436 A N 5.036 127.910 122.820 0.090 0.000 2.015 436 A HA 0.207 4.525 4.320 -0.002 0.000 0.219 436 A C 0.963 178.563 177.584 0.027 0.000 1.163 436 A CA 0.917 52.984 52.037 0.050 0.000 0.646 436 A CB -0.051 18.974 19.000 0.043 0.000 0.806 436 A HN 0.747 nan 8.150 nan 0.000 0.448 437 K N -0.659 119.762 120.400 0.035 0.000 2.557 437 K HA 0.383 4.702 4.320 -0.002 0.000 0.257 437 K C -3.329 173.294 176.600 0.037 0.000 0.933 437 K CA -2.026 54.276 56.287 0.026 0.000 0.820 437 K CB 1.750 34.261 32.500 0.018 0.000 1.330 437 K HN -0.180 nan 8.250 nan 0.000 0.432 438 P HA 0.023 nan 4.420 nan 0.000 0.261 438 P C 0.377 177.705 177.300 0.046 0.000 1.183 438 P CA 1.358 64.486 63.100 0.047 0.000 0.761 438 P CB 0.601 32.325 31.700 0.040 0.000 0.785 439 G N 1.489 110.324 108.800 0.060 0.000 2.205 439 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.261 439 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.261 439 G C 0.050 174.968 174.900 0.030 0.000 0.980 439 G CA -0.067 45.062 45.100 0.049 0.000 0.632 439 G HN 0.534 nan 8.290 nan 0.000 0.533 440 V N 3.414 123.348 119.914 0.033 0.000 2.394 440 V HA 0.533 4.651 4.120 -0.002 0.000 0.282 440 V C -1.189 174.924 176.094 0.031 0.000 1.031 440 V CA -1.435 60.878 62.300 0.022 0.000 0.881 440 V CB 1.665 33.499 31.823 0.018 0.000 0.982 440 V HN 0.258 nan 8.190 nan 0.000 0.451 441 P HA 0.189 nan 4.420 nan 0.000 0.274 441 P C -0.713 176.597 177.300 0.018 0.000 1.231 441 P CA -0.240 62.878 63.100 0.030 0.000 0.790 441 P CB 0.970 32.680 31.700 0.017 0.000 0.951 442 N N 1.030 119.744 118.700 0.023 0.000 2.514 442 N HA -0.002 4.736 4.740 -0.002 0.000 0.299 442 N C 1.069 176.521 175.510 -0.096 0.000 1.292 442 N CA -0.647 52.390 53.050 -0.022 0.000 0.963 442 N CB -0.750 37.739 38.487 0.003 0.000 1.124 442 N HN 0.095 nan 8.380 nan 0.000 0.580 443 V N -0.646 119.124 119.914 -0.240 0.000 2.720 443 V HA -0.164 3.955 4.120 -0.002 0.000 0.256 443 V C 0.496 176.344 176.094 -0.411 0.000 1.082 443 V CA 1.515 63.589 62.300 -0.376 0.000 1.101 443 V CB -1.079 30.421 31.823 -0.539 0.000 0.693 443 V HN 0.556 nan 8.190 nan 0.000 0.479 444 Y N -0.057 120.256 120.300 0.022 0.000 2.485 444 Y HA 0.504 5.053 4.550 -0.002 0.000 0.260 444 Y C 1.775 177.700 175.900 0.042 0.000 1.173 444 Y CA -0.154 57.960 58.100 0.023 0.000 1.252 444 Y CB -0.003 38.469 38.460 0.020 0.000 1.123 444 Y HN 0.248 nan 8.280 nan 0.000 0.524 445 G N 0.450 109.317 108.800 0.113 0.000 2.143 445 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.249 445 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.249 445 G C -0.024 174.949 174.900 0.122 0.000 0.981 445 G CA -0.010 45.147 45.100 0.095 0.000 0.665 445 G HN 0.277 nan 8.290 nan 0.000 0.528 446 L N 0.578 121.894 121.223 0.155 0.000 2.350 446 L HA 0.671 5.009 4.340 -0.002 0.000 0.275 446 L C 1.005 177.960 176.870 0.141 0.000 1.099 446 L CA -0.931 54.010 54.840 0.170 0.000 0.808 446 L CB 1.492 43.663 42.059 0.186 0.000 1.149 446 L HN 0.238 nan 8.230 nan 0.000 0.442 447 V N -0.448 119.566 119.914 0.168 0.000 3.046 447 V HA 1.072 5.191 4.120 -0.002 0.000 0.316 447 V C -0.031 176.158 176.094 0.159 0.000 1.104 447 V CA -0.271 62.119 62.300 0.150 0.000 1.006 447 V CB 1.556 33.470 31.823 0.151 0.000 1.058 447 V HN 0.837 nan 8.190 nan 0.000 0.440 448 G N -0.718 108.161 108.800 0.133 0.000 2.706 448 G HA2 0.868 4.826 3.960 -0.002 0.000 0.307 448 G HA3 0.868 4.826 3.960 -0.002 0.000 0.307 448 G C -0.417 174.544 174.900 0.101 0.000 1.307 448 G CA -0.031 45.141 45.100 0.121 0.000 0.790 448 G HN 1.470 nan 8.290 nan 0.000 0.503 449 G N -1.364 107.489 108.800 0.088 0.000 3.111 449 G HA2 0.435 4.394 3.960 -0.002 0.000 0.158 449 G HA3 0.435 4.394 3.960 -0.002 0.000 0.158 449 G C -0.078 174.857 174.900 0.059 0.000 1.161 449 G CA 0.687 45.828 45.100 0.068 0.000 1.025 449 G HN 0.351 nan 8.290 nan 0.000 0.619 450 D N 0.790 121.218 120.400 0.046 0.000 2.117 450 D HA -0.019 4.619 4.640 -0.002 0.000 0.197 450 D C 2.689 179.017 176.300 0.048 0.000 0.987 450 D CA 1.588 55.610 54.000 0.037 0.000 0.829 450 D CB -0.561 40.255 40.800 0.028 0.000 0.961 450 D HN 0.362 nan 8.370 nan 0.000 0.460 451 A N 0.775 123.627 122.820 0.054 0.000 1.917 451 A HA -0.212 4.106 4.320 -0.002 0.000 0.219 451 A C 1.827 179.469 177.584 0.098 0.000 1.182 451 A CA 1.558 53.633 52.037 0.062 0.000 0.633 451 A CB -0.659 18.371 19.000 0.051 0.000 0.819 451 A HN 0.297 nan 8.150 nan 0.000 0.448 452 N N -0.545 118.228 118.700 0.121 0.000 2.321 452 N HA 0.373 5.112 4.740 -0.002 0.000 0.242 452 N C 0.132 175.802 175.510 0.267 0.000 1.141 452 N CA 0.146 53.317 53.050 0.203 0.000 0.864 452 N CB -0.008 38.579 38.487 0.167 0.000 1.100 452 N HN 0.448 nan 8.380 nan 0.000 0.510 453 A N 0.446 123.344 122.820 0.131 0.000 2.386 453 A HA 0.301 4.620 4.320 -0.002 0.000 0.248 453 A C 0.478 177.944 177.584 -0.196 0.000 1.082 453 A CA -0.255 51.794 52.037 0.020 0.000 0.789 453 A CB 0.657 19.648 19.000 -0.016 0.000 1.025 453 A HN 0.090 nan 8.150 nan 0.000 0.490 454 V N 1.074 120.719 119.914 -0.449 0.000 2.655 454 V HA 0.480 4.599 4.120 -0.002 0.000 0.300 454 V C 1.008 176.765 176.094 -0.561 0.000 1.044 454 V CA 1.084 62.775 62.300 -1.014 0.000 1.095 454 V CB 0.605 32.046 31.823 -0.638 0.000 0.952 454 V HN 1.250 nan 8.190 nan 0.000 0.485 455 G N 5.074 113.536 108.800 -0.563 0.000 2.720 455 G HA2 0.646 4.605 3.960 -0.002 0.000 0.295 455 G HA3 0.646 4.605 3.960 -0.002 0.000 0.295 455 G C -3.165 171.651 174.900 -0.140 0.000 1.437 455 G CA -1.049 43.912 45.100 -0.230 0.000 0.886 455 G HN 0.544 nan 8.290 nan 0.000 0.509 456 P HA 0.106 nan 4.420 nan 0.000 0.268 456 P C 0.024 177.336 177.300 0.019 0.000 1.204 456 P CA 0.085 63.172 63.100 -0.021 0.000 0.768 456 P CB 0.747 32.437 31.700 -0.016 0.000 0.842 457 N N -1.353 117.375 118.700 0.047 0.000 2.815 457 N HA -0.194 4.544 4.740 -0.002 0.000 0.247 457 N C 0.252 175.822 175.510 0.100 0.000 1.030 457 N CA 1.265 54.354 53.050 0.066 0.000 0.881 457 N CB -1.242 37.271 38.487 0.043 0.000 1.134 457 N HN 0.613 nan 8.380 nan 0.000 0.582 458 K N 1.118 121.607 120.400 0.148 0.000 2.144 458 K HA 0.307 4.625 4.320 -0.002 0.000 0.270 458 K C -0.055 176.747 176.600 0.336 0.000 1.005 458 K CA -0.368 56.057 56.287 0.230 0.000 0.932 458 K CB 0.759 33.403 32.500 0.240 0.000 1.021 458 K HN 0.031 nan 8.250 nan 0.000 0.462 459 R N 4.116 124.731 120.500 0.192 0.000 2.221 459 R HA 0.252 4.590 4.340 -0.002 0.000 0.327 459 R C -2.137 174.077 176.300 -0.142 0.000 1.033 459 R CA -1.815 54.308 56.100 0.038 0.000 0.887 459 R CB 0.906 31.213 30.300 0.011 0.000 1.057 459 R HN 0.523 nan 8.270 nan 0.000 0.455 460 P HA -0.036 nan 4.420 nan 0.000 0.271 460 P C -0.450 176.611 177.300 -0.397 0.000 1.216 460 P CA -0.511 61.931 63.100 -1.097 0.000 0.776 460 P CB 0.747 31.536 31.700 -1.518 0.000 0.881 461 L N 2.454 123.538 121.223 -0.231 0.000 2.525 461 L HA 0.129 4.468 4.340 -0.002 0.000 0.278 461 L C 0.514 177.334 176.870 -0.084 0.000 1.218 461 L CA 1.055 55.842 54.840 -0.089 0.000 0.878 461 L CB 0.017 42.067 42.059 -0.015 0.000 1.127 461 L HN 0.464 nan 8.230 nan 0.000 0.492 462 S N 2.625 118.292 115.700 -0.056 0.000 2.689 462 S HA 0.819 5.287 4.470 -0.002 0.000 0.306 462 S C -0.305 174.274 174.600 -0.035 0.000 1.104 462 S CA -0.547 57.625 58.200 -0.046 0.000 0.973 462 S CB 1.410 64.582 63.200 -0.046 0.000 1.121 462 S HN 0.818 nan 8.310 nan 0.000 0.523 466 P HA 0.303 nan 4.420 nan 0.000 0.267 466 P C -0.495 176.787 177.300 -0.031 0.000 1.205 466 P CA 0.378 63.478 63.100 0.000 0.000 0.765 466 P CB 0.688 32.429 31.700 0.067 0.000 0.828 467 T N 3.580 118.103 114.554 -0.051 0.000 2.909 467 T HA 0.616 4.965 4.350 -0.002 0.000 0.299 467 T C -0.154 174.534 174.700 -0.020 0.000 1.073 467 T CA -0.382 61.694 62.100 -0.040 0.000 0.999 467 T CB 1.160 69.990 68.868 -0.063 0.000 1.098 467 T HN 0.245 nan 8.240 nan 0.000 0.477 468 I N 2.031 122.601 120.570 -0.001 0.000 2.499 468 I HA 0.488 4.657 4.170 -0.002 0.000 0.288 468 I C -0.864 175.282 176.117 0.047 0.000 1.048 468 I CA -1.055 60.257 61.300 0.019 0.000 1.062 468 I CB 2.152 40.168 38.000 0.026 0.000 1.238 468 I HN 0.275 nan 8.210 nan 0.000 0.426 469 V N 6.813 126.779 119.914 0.086 0.000 2.435 469 V HA 0.425 4.544 4.120 -0.002 0.000 0.290 469 V C -0.071 176.167 176.094 0.240 0.000 1.030 469 V CA -0.705 61.696 62.300 0.169 0.000 0.881 469 V CB 2.021 34.002 31.823 0.263 0.000 0.983 469 V HN 0.370 nan 8.190 nan 0.000 0.445 470 V N 4.771 124.786 119.914 0.169 0.000 2.435 470 V HA 0.496 4.615 4.120 -0.002 0.000 0.290 470 V C -0.036 176.089 176.094 0.052 0.000 1.030 470 V CA -0.703 61.676 62.300 0.130 0.000 0.881 470 V CB 1.626 33.486 31.823 0.061 0.000 0.983 470 V HN 0.870 nan 8.190 nan 0.000 0.445 471 K N 3.284 123.678 120.400 -0.009 0.000 2.376 471 K HA 0.335 4.653 4.320 -0.002 0.000 0.257 471 K C -0.481 176.017 176.600 -0.169 0.000 0.939 471 K CA -0.483 55.647 56.287 -0.261 0.000 0.809 471 K CB 1.051 33.072 32.500 -0.798 0.000 1.121 471 K HN 0.753 nan 8.250 nan 0.000 0.425 472 D N 3.378 123.685 120.400 -0.155 0.000 2.751 472 D HA -0.194 4.444 4.640 -0.002 0.000 0.233 472 D C 0.612 176.881 176.300 -0.053 0.000 1.149 472 D CA 1.743 55.683 54.000 -0.100 0.000 0.682 472 D CB -1.028 39.708 40.800 -0.106 0.000 1.068 472 D HN 1.116 nan 8.370 nan 0.000 0.429 473 G N -1.123 107.654 108.800 -0.038 0.000 2.184 473 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.264 473 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.264 473 G C 0.264 175.168 174.900 0.007 0.000 0.975 473 G CA 0.819 45.911 45.100 -0.013 0.000 0.642 473 G HN 0.349 nan 8.290 nan 0.000 0.536 474 K N 0.564 120.975 120.400 0.018 0.000 2.318 474 K HA 0.560 4.879 4.320 -0.002 0.000 0.249 474 K C 0.177 176.838 176.600 0.102 0.000 0.942 474 K CA -0.575 55.743 56.287 0.051 0.000 0.808 474 K CB 1.255 33.786 32.500 0.052 0.000 1.189 474 K HN 0.071 nan 8.250 nan 0.000 0.428 475 T N 1.900 116.515 114.554 0.102 0.000 2.866 475 T HA -0.066 4.283 4.350 -0.002 0.000 0.293 475 T C 0.521 175.355 174.700 0.224 0.000 1.005 475 T CA 0.581 62.759 62.100 0.130 0.000 1.162 475 T CB 0.202 69.120 68.868 0.083 0.000 0.968 475 T HN 0.663 nan 8.240 nan 0.000 0.530 476 W N 4.279 125.586 121.300 0.012 0.000 3.638 476 W HA 0.501 5.160 4.660 -0.002 0.000 0.226 476 W C -0.700 175.833 176.519 0.023 0.000 1.065 476 W CA -0.234 57.122 57.345 0.018 0.000 1.751 476 W CB 0.215 29.680 29.460 0.007 0.000 0.873 476 W HN 0.486 nan 8.180 nan 0.000 0.786 477 L N 1.717 122.890 121.223 -0.085 0.000 2.385 477 L HA 0.664 5.003 4.340 -0.002 0.000 0.273 477 L C -1.478 175.336 176.870 -0.095 0.000 0.990 477 L CA -0.982 53.693 54.840 -0.275 0.000 0.821 477 L CB 1.924 43.716 42.059 -0.446 0.000 1.279 477 L HN -0.222 nan 8.230 nan 0.000 0.412 478 V N 4.457 124.322 119.914 -0.081 0.000 2.407 478 V HA 0.790 4.909 4.120 -0.002 0.000 0.291 478 V C -0.005 176.079 176.094 -0.016 0.000 1.018 478 V CA -0.182 62.105 62.300 -0.020 0.000 0.842 478 V CB 1.214 33.043 31.823 0.010 0.000 0.996 478 V HN 0.931 nan 8.190 nan 0.000 0.426 479 T N 2.578 117.110 114.554 -0.037 0.000 2.645 479 T HA 0.924 5.273 4.350 -0.002 0.000 0.300 479 T C -0.421 174.022 174.700 -0.430 0.000 1.210 479 T CA 0.218 62.245 62.100 -0.122 0.000 1.034 479 T CB 1.996 70.775 68.868 -0.147 0.000 1.537 479 T HN 1.399 nan 8.240 nan 0.000 0.492 480 G N 0.274 108.626 108.800 -0.747 0.000 2.320 480 G HA2 0.503 4.462 3.960 -0.002 0.000 0.297 480 G HA3 0.503 4.462 3.960 -0.002 0.000 0.297 480 G C -1.141 173.318 174.900 -0.736 0.000 1.344 480 G CA 0.463 44.897 45.100 -1.110 0.000 0.851 480 G HN 1.293 nan 8.290 nan 0.000 0.567 481 S N -0.313 115.154 115.700 -0.387 0.000 2.622 481 S HA 0.807 5.276 4.470 -0.002 0.000 0.275 481 S C -3.104 171.457 174.600 -0.064 0.000 1.112 481 S CA -0.177 57.945 58.200 -0.131 0.000 0.837 481 S CB 2.141 65.263 63.200 -0.130 0.000 1.082 481 S HN 0.680 nan 8.310 nan 0.000 0.456 482 P HA 0.664 nan 4.420 nan 0.000 0.284 482 P C 0.373 177.607 177.300 -0.109 0.000 1.292 482 P CA 0.365 63.433 63.100 -0.054 0.000 0.800 482 P CB 1.059 32.743 31.700 -0.026 0.000 1.188 483 G N -2.771 105.932 108.800 -0.163 0.000 2.321 483 G HA2 0.192 4.150 3.960 -0.002 0.000 0.174 483 G HA3 0.192 4.150 3.960 -0.002 0.000 0.174 483 G C 0.607 175.284 174.900 -0.371 0.000 1.008 483 G CA 0.499 45.471 45.100 -0.214 0.000 0.739 483 G HN 0.869 nan 8.290 nan 0.000 0.502 484 G N 0.692 109.183 108.800 -0.515 0.000 2.622 484 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.307 484 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.307 484 G C 1.864 176.489 174.900 -0.459 0.000 1.226 484 G CA 2.707 47.278 45.100 -0.883 0.000 0.997 484 G HN 1.978 nan 8.290 nan 0.000 0.551 485 S N 0.200 115.684 115.700 -0.360 0.000 2.419 485 S HA -0.096 4.373 4.470 -0.002 0.000 0.235 485 S C 2.091 176.657 174.600 -0.056 0.000 1.019 485 S CA 2.018 60.177 58.200 -0.068 0.000 0.982 485 S CB -0.148 63.115 63.200 0.106 0.000 0.789 485 S HN 0.696 nan 8.310 nan 0.000 0.490 486 R N 0.829 121.179 120.500 -0.250 0.000 2.307 486 R HA 0.415 4.753 4.340 -0.002 0.000 0.199 486 R C 1.879 178.079 176.300 -0.167 0.000 1.000 486 R CA 0.488 56.382 56.100 -0.342 0.000 1.023 486 R CB -0.710 29.300 30.300 -0.484 0.000 0.908 486 R HN 0.488 nan 8.270 nan 0.000 0.473 487 I N 0.234 120.714 120.570 -0.150 0.000 2.208 487 I HA -0.323 3.845 4.170 -0.002 0.000 0.245 487 I C 1.865 177.932 176.117 -0.083 0.000 1.097 487 I CA 1.521 62.748 61.300 -0.121 0.000 1.363 487 I CB -0.278 37.649 38.000 -0.122 0.000 1.051 487 I HN 0.116 nan 8.210 nan 0.000 0.413 488 I N 0.677 121.218 120.570 -0.048 0.000 2.163 488 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 488 I C 2.762 178.864 176.117 -0.025 0.000 1.085 488 I CA 2.236 63.519 61.300 -0.027 0.000 1.347 488 I CB -0.694 37.308 38.000 0.002 0.000 1.044 488 I HN 0.414 nan 8.210 nan 0.000 0.408 489 T N -3.116 111.447 114.554 0.015 0.000 2.904 489 T HA -0.094 4.254 4.350 -0.002 0.000 0.267 489 T C 1.793 176.446 174.700 -0.079 0.000 1.059 489 T CA 1.518 63.609 62.100 -0.016 0.000 1.137 489 T CB -0.658 68.266 68.868 0.093 0.000 0.879 489 T HN 0.206 nan 8.240 nan 0.000 0.467 490 T N 1.929 116.437 114.554 -0.076 0.000 2.737 490 T HA -0.024 4.324 4.350 -0.002 0.000 0.265 490 T C 2.122 176.769 174.700 -0.089 0.000 1.038 490 T CA 1.281 63.328 62.100 -0.089 0.000 1.144 490 T CB -0.550 68.261 68.868 -0.095 0.000 0.866 490 T HN 0.244 nan 8.240 nan 0.000 0.434 491 V N 1.676 121.532 119.914 -0.096 0.000 2.358 491 V HA -0.100 4.019 4.120 -0.002 0.000 0.246 491 V C 2.405 178.452 176.094 -0.079 0.000 1.047 491 V CA 1.259 63.498 62.300 -0.102 0.000 1.035 491 V CB -0.714 31.041 31.823 -0.113 0.000 0.658 491 V HN 0.338 nan 8.190 nan 0.000 0.452 492 L N 0.094 121.274 121.223 -0.071 0.000 2.013 492 L HA -0.169 4.169 4.340 -0.002 0.000 0.212 492 L C 1.670 178.504 176.870 -0.060 0.000 1.073 492 L CA 1.721 56.524 54.840 -0.061 0.000 0.753 492 L CB -0.532 41.489 42.059 -0.062 0.000 0.890 492 L HN 0.412 nan 8.230 nan 0.000 0.432 496 V N 1.657 121.525 119.914 -0.077 0.000 2.295 496 V HA -0.201 3.917 4.120 -0.002 0.000 0.246 496 V C 2.320 178.230 176.094 -0.306 0.000 1.049 496 V CA 2.783 64.967 62.300 -0.194 0.000 1.024 496 V CB -0.715 30.996 31.823 -0.186 0.000 0.648 496 V HN 0.588 nan 8.190 nan 0.000 0.447 497 N N 0.315 118.947 118.700 -0.113 0.000 2.149 497 N HA -0.135 4.603 4.740 -0.002 0.000 0.188 497 N C 2.074 177.613 175.510 0.048 0.000 1.019 497 N CA 1.851 54.936 53.050 0.057 0.000 0.857 497 N CB -0.418 38.157 38.487 0.148 0.000 0.997 497 N HN 0.430 nan 8.380 nan 0.000 0.426 498 S N 0.495 116.208 115.700 0.021 0.000 2.357 498 S HA 0.118 4.587 4.470 -0.002 0.000 0.221 498 S C 2.078 176.828 174.600 0.250 0.000 1.031 498 S CA 0.534 58.786 58.200 0.088 0.000 0.982 498 S CB 0.054 63.220 63.200 -0.057 0.000 0.853 498 S HN 0.242 nan 8.310 nan 0.000 0.458 499 I N 1.410 122.082 120.570 0.171 0.000 2.296 499 I HA -0.080 4.088 4.170 -0.002 0.000 0.242 499 I C 1.837 177.953 176.117 -0.002 0.000 1.087 499 I CA 1.011 62.383 61.300 0.120 0.000 1.393 499 I CB -0.247 37.796 38.000 0.071 0.000 1.093 499 I HN 0.161 nan 8.210 nan 0.000 0.421 500 D N 0.219 120.533 120.400 -0.142 0.000 2.137 500 D HA -0.110 4.528 4.640 -0.002 0.000 0.202 500 D C 1.716 178.002 176.300 -0.022 0.000 0.970 500 D CA 1.454 55.341 54.000 -0.188 0.000 0.837 500 D CB 0.018 40.559 40.800 -0.432 0.000 0.981 500 D HN 0.333 nan 8.370 nan 0.000 0.475 501 Y N 0.046 120.388 120.300 0.070 0.000 2.457 501 Y HA 0.335 4.884 4.550 -0.001 0.000 0.263 501 Y C 1.799 177.734 175.900 0.058 0.000 1.164 501 Y CA -0.423 57.713 58.100 0.060 0.000 1.274 501 Y CB -0.236 38.262 38.460 0.063 0.000 1.097 501 Y HN -0.055 nan 8.280 nan 0.000 0.523 502 G N 1.174 110.082 108.800 0.180 0.000 2.258 502 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.274 502 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.274 502 G C 0.032 175.006 174.900 0.123 0.000 1.021 502 G CA 0.171 45.358 45.100 0.146 0.000 0.798 502 G HN 0.322 nan 8.290 nan 0.000 0.507 503 L N 0.470 121.770 121.223 0.129 0.000 2.380 503 L HA 0.270 4.609 4.340 -0.002 0.000 0.273 503 L C 1.091 177.976 176.870 0.024 0.000 1.138 503 L CA -0.657 54.231 54.840 0.079 0.000 0.832 503 L CB 0.435 42.553 42.059 0.097 0.000 1.124 503 L HN 0.505 nan 8.230 nan 0.000 0.454 504 N N 1.515 120.208 118.700 -0.011 0.000 2.371 504 N HA -0.024 4.715 4.740 -0.002 0.000 0.243 504 N C 0.689 176.155 175.510 -0.074 0.000 1.287 504 N CA -0.445 52.564 53.050 -0.069 0.000 0.911 504 N CB 0.695 39.126 38.487 -0.094 0.000 1.142 504 N HN 0.352 nan 8.380 nan 0.000 0.451 505 V N 0.128 119.975 119.914 -0.112 0.000 2.380 505 V HA -0.274 3.845 4.120 -0.002 0.000 0.251 505 V C 2.092 178.159 176.094 -0.046 0.000 1.063 505 V CA 2.648 64.890 62.300 -0.096 0.000 1.055 505 V CB -1.318 30.448 31.823 -0.096 0.000 0.657 505 V HN 0.861 nan 8.190 nan 0.000 0.455 506 A N -0.981 121.825 122.820 -0.024 0.000 1.897 506 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 506 A C 2.042 179.621 177.584 -0.008 0.000 1.181 506 A CA 1.551 53.583 52.037 -0.007 0.000 0.620 506 A CB -0.492 18.511 19.000 0.006 0.000 0.821 506 A HN 0.664 nan 8.150 nan 0.000 0.443 507 E N -0.093 120.103 120.200 -0.008 0.000 2.077 507 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 507 E C 2.270 178.877 176.600 0.012 0.000 0.989 507 E CA 0.977 57.379 56.400 0.002 0.000 0.800 507 E CB -0.270 29.435 29.700 0.009 0.000 0.746 507 E HN 0.610 nan 8.360 nan 0.000 0.452 508 A N 0.699 123.524 122.820 0.008 0.000 1.930 508 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 508 A C 2.340 179.928 177.584 0.006 0.000 1.175 508 A CA 1.732 53.781 52.037 0.020 0.000 0.627 508 A CB -0.713 18.281 19.000 -0.009 0.000 0.815 508 A HN 0.163 nan 8.150 nan 0.000 0.443 509 T N 0.530 115.078 114.554 -0.010 0.000 2.777 509 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 509 T C 1.631 176.325 174.700 -0.009 0.000 1.040 509 T CA 1.341 63.433 62.100 -0.013 0.000 1.141 509 T CB -0.327 68.533 68.868 -0.014 0.000 0.868 509 T HN 0.527 nan 8.240 nan 0.000 0.444 510 N N 1.174 119.868 118.700 -0.009 0.000 2.467 510 N HA 0.179 4.918 4.740 -0.002 0.000 0.184 510 N C 0.584 176.077 175.510 -0.027 0.000 1.106 510 N CA -0.098 52.942 53.050 -0.017 0.000 0.892 510 N CB 0.111 38.588 38.487 -0.016 0.000 0.969 510 N HN 0.331 nan 8.380 nan 0.000 0.454 511 A N 2.822 125.634 122.820 -0.013 0.000 2.407 511 A HA 0.273 4.591 4.320 -0.002 0.000 0.248 511 A C -1.915 175.641 177.584 -0.046 0.000 1.082 511 A CA -0.931 51.093 52.037 -0.022 0.000 0.785 511 A CB -0.053 18.970 19.000 0.039 0.000 1.020 511 A HN 0.020 nan 8.150 nan 0.000 0.489 512 P HA 0.294 nan 4.420 nan 0.000 0.272 512 P C -0.733 176.599 177.300 0.054 0.000 1.230 512 P CA 0.009 62.960 63.100 -0.248 0.000 0.788 512 P CB 0.690 31.899 31.700 -0.819 0.000 0.949 513 R N 0.903 121.529 120.500 0.210 0.000 2.803 513 R HA 0.716 5.054 4.340 -0.002 0.000 0.276 513 R C -0.299 176.350 176.300 0.582 0.000 0.978 513 R CA -0.656 55.656 56.100 0.353 0.000 0.939 513 R CB 1.424 31.793 30.300 0.114 0.000 1.179 513 R HN 0.526 nan 8.270 nan 0.000 0.472 514 F N -1.538 118.598 119.950 0.309 0.000 2.640 514 F HA 0.649 5.175 4.527 -0.002 0.000 0.324 514 F C -0.770 175.158 175.800 0.214 0.000 1.077 514 F CA -0.940 57.172 58.000 0.186 0.000 0.965 514 F CB 2.034 40.997 39.000 -0.062 0.000 1.351 514 F HN 0.395 nan 8.300 nan 0.000 0.487 515 H N 0.967 120.133 119.070 0.160 0.000 3.123 515 H HA 0.261 4.816 4.556 -0.003 0.000 0.346 515 H C -2.299 173.114 175.328 0.141 0.000 1.138 515 H CA -0.442 55.637 56.048 0.051 0.000 1.273 515 H CB 1.745 31.507 29.762 -0.001 0.000 1.926 515 H HN 0.966 nan 8.280 nan 0.000 0.524 516 H N 4.686 123.481 119.070 -0.458 0.000 2.840 516 H HA 0.127 4.681 4.556 -0.002 0.000 0.340 516 H C -0.550 174.511 175.328 -0.445 0.000 1.004 516 H CA -0.302 55.555 56.048 -0.318 0.000 1.288 516 H CB 1.622 31.354 29.762 -0.050 0.000 1.607 516 H HN 0.802 nan 8.280 nan 0.000 0.522 517 Q N 3.949 123.643 119.800 -0.178 0.000 2.206 517 Q HA 0.142 4.481 4.340 -0.002 0.000 0.265 517 Q C 0.490 176.720 176.000 0.383 0.000 0.866 517 Q CA -0.600 55.244 55.803 0.068 0.000 1.073 517 Q CB 0.534 29.337 28.738 0.108 0.000 1.165 517 Q HN 0.743 nan 8.270 nan 0.000 0.465 518 W N 0.456 121.945 121.300 0.316 0.000 0.649 518 W HA -0.343 4.316 4.660 -0.001 0.000 0.221 518 W C -1.389 175.235 176.519 0.175 0.000 1.002 518 W CA 1.542 59.014 57.345 0.211 0.000 0.879 518 W CB -1.148 28.361 29.460 0.082 0.000 1.806 518 W HN 0.338 nan 8.180 nan 0.000 0.496 519 L N 2.787 124.027 121.223 0.028 0.000 2.376 519 L HA 0.522 4.860 4.340 -0.002 0.000 0.275 519 L C -1.560 175.288 176.870 -0.036 0.000 0.987 519 L CA -2.068 52.644 54.840 -0.214 0.000 0.828 519 L CB 1.047 42.813 42.059 -0.489 0.000 1.249 519 L HN -0.130 nan 8.230 nan 0.000 0.409 520 P HA 0.039 nan 4.420 nan 0.000 0.272 520 P C -0.676 176.561 177.300 -0.104 0.000 1.230 520 P CA -0.389 62.655 63.100 -0.094 0.000 0.788 520 P CB 0.929 32.592 31.700 -0.061 0.000 0.949 521 D N 1.440 121.793 120.400 -0.078 0.000 2.470 521 D HA 0.106 4.744 4.640 -0.002 0.000 0.226 521 D C -0.251 176.026 176.300 -0.039 0.000 1.196 521 D CA 0.092 54.102 54.000 0.018 0.000 0.979 521 D CB -0.437 40.388 40.800 0.040 0.000 1.059 521 D HN 0.399 nan 8.370 nan 0.000 0.515 522 E N 1.314 121.342 120.200 -0.287 0.000 2.372 522 E HA 0.297 4.645 4.350 -0.002 0.000 0.279 522 E C -1.228 175.116 176.600 -0.426 0.000 0.946 522 E CA -0.996 55.275 56.400 -0.215 0.000 0.769 522 E CB 1.101 30.730 29.700 -0.117 0.000 1.230 522 E HN 0.132 nan 8.360 nan 0.000 0.442 523 L N 2.869 124.035 121.223 -0.095 0.000 2.288 523 L HA 0.402 4.741 4.340 -0.002 0.000 0.283 523 L C -0.101 176.793 176.870 0.041 0.000 1.072 523 L CA -0.685 54.171 54.840 0.027 0.000 0.862 523 L CB 0.359 42.493 42.059 0.124 0.000 1.245 523 L HN 0.607 nan 8.230 nan 0.000 0.432 524 R N 4.427 124.969 120.500 0.070 0.000 2.442 524 R HA 0.466 4.805 4.340 -0.002 0.000 0.291 524 R C -0.967 175.453 176.300 0.199 0.000 1.069 524 R CA -0.301 55.877 56.100 0.130 0.000 1.022 524 R CB 0.934 31.341 30.300 0.179 0.000 0.976 524 R HN 0.511 nan 8.270 nan 0.000 0.443 525 V N 0.070 120.095 119.914 0.185 0.000 3.040 525 V HA 0.575 4.693 4.120 -0.002 0.000 0.312 525 V C -0.562 175.699 176.094 0.278 0.000 1.115 525 V CA -1.022 61.453 62.300 0.291 0.000 0.998 525 V CB 2.023 33.998 31.823 0.252 0.000 1.042 525 V HN 0.846 nan 8.190 nan 0.000 0.433 526 E N 0.715 121.131 120.200 0.360 0.000 2.267 526 E HA 0.459 4.807 4.350 -0.002 0.000 0.258 526 E C -0.701 175.992 176.600 0.154 0.000 1.074 526 E CA -1.030 55.482 56.400 0.186 0.000 0.915 526 E CB 1.330 31.098 29.700 0.113 0.000 1.186 526 E HN 0.647 nan 8.360 nan 0.000 0.439 527 K N -0.210 120.222 120.400 0.053 0.000 2.258 527 K HA 0.278 4.596 4.320 -0.002 0.000 0.264 527 K C 0.533 177.074 176.600 -0.099 0.000 1.007 527 K CA 0.623 56.920 56.287 0.017 0.000 0.941 527 K CB 0.752 33.254 32.500 0.004 0.000 0.966 527 K HN 0.804 nan 8.250 nan 0.000 0.480 528 G N 1.431 110.158 108.800 -0.121 0.000 2.296 528 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.188 528 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.188 528 G C -0.471 174.217 174.900 -0.354 0.000 1.000 528 G CA -0.711 44.230 45.100 -0.264 0.000 0.672 528 G HN 0.394 nan 8.290 nan 0.000 0.483 529 F N 2.160 122.121 119.950 0.018 0.000 2.385 529 F HA 0.729 5.254 4.527 -0.003 0.000 0.336 529 F C 1.114 176.909 175.800 -0.008 0.000 1.100 529 F CA -0.368 57.633 58.000 0.002 0.000 1.116 529 F CB 1.821 40.820 39.000 -0.002 0.000 1.166 529 F HN 0.031 nan 8.300 nan 0.000 0.511 530 S N 3.351 119.156 115.700 0.176 0.000 2.549 530 S HA 0.100 4.569 4.470 -0.002 0.000 0.286 530 S C -1.600 173.046 174.600 0.075 0.000 1.314 530 S CA -1.018 57.234 58.200 0.087 0.000 1.062 530 S CB 0.755 63.988 63.200 0.056 0.000 0.865 530 S HN 0.365 nan 8.310 nan 0.000 0.498 531 P HA -0.058 nan 4.420 nan 0.000 0.220 531 P C 0.696 178.008 177.300 0.021 0.000 1.148 531 P CA 0.882 64.003 63.100 0.035 0.000 0.803 531 P CB 0.106 31.821 31.700 0.025 0.000 0.782 532 D N -1.373 119.037 120.400 0.017 0.000 2.117 532 D HA -0.092 4.546 4.640 -0.002 0.000 0.198 532 D C 1.789 178.087 176.300 -0.003 0.000 0.982 532 D CA 1.411 55.414 54.000 0.005 0.000 0.828 532 D CB -0.850 39.952 40.800 0.004 0.000 0.967 532 D HN 0.149 nan 8.370 nan 0.000 0.464 533 T N 1.525 116.080 114.554 0.002 0.000 2.777 533 T HA -0.034 4.315 4.350 -0.002 0.000 0.266 533 T C 2.240 176.910 174.700 -0.050 0.000 1.040 533 T CA 0.471 62.556 62.100 -0.024 0.000 1.141 533 T CB -0.205 68.657 68.868 -0.010 0.000 0.868 533 T HN 0.109 nan 8.240 nan 0.000 0.444 534 L N 0.872 122.079 121.223 -0.026 0.000 2.131 534 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 534 L C 2.663 179.514 176.870 -0.032 0.000 1.092 534 L CA 1.223 56.039 54.840 -0.040 0.000 0.759 534 L CB -0.496 41.565 42.059 0.003 0.000 0.903 534 L HN 0.258 nan 8.230 nan 0.000 0.435 535 K N 0.972 121.361 120.400 -0.018 0.000 2.057 535 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 535 K C 2.131 178.717 176.600 -0.024 0.000 1.050 535 K CA 1.188 57.467 56.287 -0.015 0.000 0.935 535 K CB -0.030 32.465 32.500 -0.008 0.000 0.715 535 K HN 0.243 nan 8.250 nan 0.000 0.439 536 L N 0.989 122.193 121.223 -0.031 0.000 2.093 536 L HA -0.160 4.178 4.340 -0.002 0.000 0.208 536 L C 2.432 179.274 176.870 -0.047 0.000 1.085 536 L CA 0.850 55.668 54.840 -0.036 0.000 0.755 536 L CB -0.319 41.716 42.059 -0.040 0.000 0.904 536 L HN 0.227 nan 8.230 nan 0.000 0.435 537 L N -0.510 120.673 121.223 -0.067 0.000 2.046 537 L HA -0.209 4.129 4.340 -0.002 0.000 0.208 537 L C 2.503 179.344 176.870 -0.048 0.000 1.077 537 L CA 1.311 56.103 54.840 -0.079 0.000 0.747 537 L CB -0.393 41.591 42.059 -0.125 0.000 0.896 537 L HN 0.278 nan 8.230 nan 0.000 0.432 538 E N -0.116 120.062 120.200 -0.036 0.000 2.150 538 E HA -0.197 4.151 4.350 -0.002 0.000 0.193 538 E C 2.236 178.826 176.600 -0.016 0.000 0.985 538 E CA 0.996 57.384 56.400 -0.020 0.000 0.814 538 E CB -0.094 29.598 29.700 -0.013 0.000 0.752 538 E HN 0.495 nan 8.360 nan 0.000 0.466 539 A N 1.354 124.162 122.820 -0.019 0.000 2.015 539 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 539 A C 1.814 179.389 177.584 -0.016 0.000 1.163 539 A CA 1.101 53.129 52.037 -0.015 0.000 0.646 539 A CB -0.138 18.852 19.000 -0.016 0.000 0.806 539 A HN 0.035 nan 8.150 nan 0.000 0.448 540 K N -1.620 118.767 120.400 -0.022 0.000 2.432 540 K HA 0.164 4.482 4.320 -0.002 0.000 0.196 540 K C 1.094 177.686 176.600 -0.014 0.000 1.038 540 K CA 0.554 56.828 56.287 -0.021 0.000 0.986 540 K CB -0.010 32.471 32.500 -0.031 0.000 0.782 540 K HN 0.650 nan 8.250 nan 0.000 0.485 541 G N 0.685 109.480 108.800 -0.010 0.000 2.184 541 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.206 541 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.206 541 G C -0.224 174.682 174.900 0.010 0.000 0.995 541 G CA -0.526 44.574 45.100 -0.000 0.000 0.651 541 G HN 0.096 nan 8.290 nan 0.000 0.511 542 Q N 0.494 120.297 119.800 0.006 0.000 2.352 542 Q HA 0.358 4.696 4.340 -0.002 0.000 0.260 542 Q C 0.020 176.037 176.000 0.027 0.000 0.976 542 Q CA 0.175 55.995 55.803 0.028 0.000 0.881 542 Q CB 0.920 29.663 28.738 0.008 0.000 1.235 542 Q HN 0.178 nan 8.270 nan 0.000 0.419 543 K N 2.297 122.727 120.400 0.049 0.000 2.231 543 K HA 0.255 4.574 4.320 -0.002 0.000 0.255 543 K C -0.616 175.995 176.600 0.018 0.000 1.108 543 K CA -0.481 55.823 56.287 0.027 0.000 0.997 543 K CB 0.281 32.797 32.500 0.027 0.000 1.549 543 K HN 0.295 nan 8.250 nan 0.000 0.419 544 V N 1.968 121.888 119.914 0.010 0.000 2.521 544 V HA 0.228 4.347 4.120 -0.002 0.000 0.286 544 V C 0.478 176.582 176.094 0.017 0.000 1.034 544 V CA -0.416 61.889 62.300 0.008 0.000 1.045 544 V CB 0.816 32.636 31.823 -0.005 0.000 0.974 544 V HN 0.675 nan 8.190 nan 0.000 0.480 545 A N 5.956 128.792 122.820 0.027 0.000 2.340 545 A HA 0.689 5.008 4.320 -0.002 0.000 0.297 545 A C -0.929 176.689 177.584 0.057 0.000 1.195 545 A CA -0.594 51.463 52.037 0.033 0.000 0.769 545 A CB 1.015 20.027 19.000 0.021 0.000 1.163 545 A HN 0.787 nan 8.150 nan 0.000 0.472 546 L N 3.013 124.271 121.223 0.058 0.000 2.315 546 L HA 0.484 4.822 4.340 -0.002 0.000 0.283 546 L C 0.049 176.956 176.870 0.062 0.000 1.089 546 L CA 0.874 55.759 54.840 0.075 0.000 0.833 546 L CB -0.088 42.012 42.059 0.068 0.000 1.170 546 L HN 0.742 nan 8.230 nan 0.000 0.442 547 K N 3.005 123.447 120.400 0.071 0.000 2.197 547 K HA 0.461 4.779 4.320 -0.002 0.000 0.247 547 K C -0.667 175.962 176.600 0.049 0.000 1.077 547 K CA -1.075 55.245 56.287 0.054 0.000 0.882 547 K CB 1.038 33.569 32.500 0.051 0.000 1.396 547 K HN 0.494 nan 8.250 nan 0.000 0.482 548 E N 0.733 120.954 120.200 0.036 0.000 2.436 548 E HA 0.093 4.442 4.350 -0.002 0.000 0.262 548 E C -0.094 176.521 176.600 0.024 0.000 1.063 548 E CA -0.321 56.094 56.400 0.026 0.000 0.944 548 E CB 0.490 30.202 29.700 0.020 0.000 0.950 548 E HN 0.519 nan 8.360 nan 0.000 0.444 552 S N 0.031 115.717 115.700 -0.024 0.000 2.479 552 S HA 0.493 4.961 4.470 -0.002 0.000 0.169 552 S C 0.021 174.628 174.600 0.012 0.000 1.181 552 S CA 0.343 58.543 58.200 -0.001 0.000 1.169 552 S CB -0.322 62.886 63.200 0.013 0.000 1.384 552 S HN 1.599 nan 8.310 nan 0.000 0.412 553 T N 2.155 116.704 114.554 -0.009 0.000 2.907 553 T HA 0.551 4.900 4.350 -0.002 0.000 0.298 553 T C -0.481 174.242 174.700 0.038 0.000 1.017 553 T CA -0.438 61.652 62.100 -0.016 0.000 1.118 553 T CB 1.001 69.840 68.868 -0.049 0.000 0.948 553 T HN 0.439 nan 8.240 nan 0.000 0.531 554 Q N 2.321 122.181 119.800 0.101 0.000 2.397 554 Q HA 0.437 4.775 4.340 -0.002 0.000 0.260 554 Q C -1.050 175.028 176.000 0.130 0.000 1.002 554 Q CA -0.427 55.454 55.803 0.131 0.000 0.716 554 Q CB 2.007 30.860 28.738 0.192 0.000 1.258 554 Q HN 0.853 nan 8.270 nan 0.000 0.477 555 S N 2.016 117.748 115.700 0.053 0.000 2.600 555 S HA 0.812 5.280 4.470 -0.002 0.000 0.300 555 S C 0.129 174.732 174.600 0.005 0.000 1.087 555 S CA -0.576 57.635 58.200 0.018 0.000 0.965 555 S CB 1.840 65.015 63.200 -0.042 0.000 1.089 555 S HN 0.453 nan 8.310 nan 0.000 0.496 559 G N 4.664 113.669 108.800 0.340 0.000 2.699 559 G HA2 0.438 4.396 3.960 -0.002 0.000 0.246 559 G HA3 0.438 4.396 3.960 -0.002 0.000 0.246 559 G C -0.648 174.391 174.900 0.232 0.000 1.219 559 G CA -0.298 45.025 45.100 0.371 0.000 0.866 559 G HN 0.552 nan 8.290 nan 0.000 0.572 560 P HA -0.057 nan 4.420 nan 0.000 0.218 560 P C 0.511 177.860 177.300 0.082 0.000 1.149 560 P CA 1.112 64.276 63.100 0.107 0.000 0.817 560 P CB 0.354 32.100 31.700 0.077 0.000 0.785 561 D N -1.048 119.405 120.400 0.088 0.000 2.328 561 D HA 0.153 4.791 4.640 -0.002 0.000 0.221 561 D C 1.472 177.796 176.300 0.039 0.000 1.072 561 D CA 0.732 54.764 54.000 0.054 0.000 0.850 561 D CB 0.073 40.902 40.800 0.048 0.000 0.922 561 D HN 0.239 nan 8.370 nan 0.000 0.516 562 G N 1.892 110.726 108.800 0.057 0.000 2.175 562 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 562 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 562 G C 0.308 175.203 174.900 -0.009 0.000 0.982 562 G CA 0.160 45.278 45.100 0.029 0.000 0.641 562 G HN 0.421 nan 8.290 nan 0.000 0.527 563 E N 1.337 121.527 120.200 -0.018 0.000 2.404 563 E HA 0.447 4.796 4.350 -0.002 0.000 0.261 563 E C 0.121 176.590 176.600 -0.219 0.000 1.074 563 E CA -0.209 56.103 56.400 -0.146 0.000 0.917 563 E CB 1.002 30.591 29.700 -0.184 0.000 0.965 563 E HN 0.461 nan 8.360 nan 0.000 0.433 564 L N 1.949 122.960 121.223 -0.354 0.000 2.325 564 L HA 0.444 4.782 4.340 -0.002 0.000 0.278 564 L C -0.800 175.755 176.870 -0.526 0.000 1.023 564 L CA -1.064 53.603 54.840 -0.289 0.000 0.811 564 L CB 0.777 42.742 42.059 -0.157 0.000 1.249 564 L HN 0.518 nan 8.230 nan 0.000 0.431 565 Y N 0.378 120.659 120.300 -0.032 0.000 2.406 565 Y HA 0.718 5.267 4.550 -0.003 0.000 0.340 565 Y C 0.459 176.333 175.900 -0.044 0.000 0.975 565 Y CA -0.738 57.341 58.100 -0.034 0.000 1.056 565 Y CB 2.408 40.846 38.460 -0.038 0.000 1.210 565 Y HN 0.585 nan 8.280 nan 0.000 0.448 566 G N 0.641 109.499 108.800 0.097 0.000 2.642 566 G HA2 0.838 4.796 3.960 -0.002 0.000 0.293 566 G HA3 0.838 4.796 3.960 -0.002 0.000 0.293 566 G C -1.853 173.072 174.900 0.041 0.000 1.341 566 G CA -0.990 44.139 45.100 0.049 0.000 0.916 566 G HN 0.824 nan 8.290 nan 0.000 0.474 567 A N 0.028 122.863 122.820 0.025 0.000 2.517 567 A HA 0.794 5.113 4.320 -0.002 0.000 0.297 567 A C -0.454 177.142 177.584 0.020 0.000 1.050 567 A CA -0.439 51.609 52.037 0.019 0.000 0.694 567 A CB 1.598 20.602 19.000 0.007 0.000 1.277 567 A HN 0.923 nan 8.150 nan 0.000 0.400 568 S N 0.902 116.615 115.700 0.020 0.000 2.565 568 S HA 0.428 4.897 4.470 -0.002 0.000 0.290 568 S C -0.490 174.119 174.600 0.014 0.000 1.150 568 S CA -0.457 57.757 58.200 0.023 0.000 1.058 568 S CB 1.173 64.387 63.200 0.023 0.000 1.032 568 S HN 0.759 nan 8.310 nan 0.000 0.510 569 D N 2.625 123.034 120.400 0.014 0.000 2.425 569 D HA 0.107 4.746 4.640 -0.002 0.000 0.247 569 D C -1.295 175.007 176.300 0.003 0.000 1.147 569 D CA -1.524 52.480 54.000 0.005 0.000 0.879 569 D CB 1.261 42.063 40.800 0.004 0.000 1.179 569 D HN 0.180 nan 8.370 nan 0.000 0.456 570 P HA -0.068 nan 4.420 nan 0.000 0.223 570 P C 0.897 178.195 177.300 -0.004 0.000 1.151 570 P CA 0.632 63.730 63.100 -0.004 0.000 0.787 570 P CB 0.392 32.087 31.700 -0.008 0.000 0.788 571 R N 0.583 121.080 120.500 -0.005 0.000 2.189 571 R HA 0.029 4.368 4.340 -0.002 0.000 0.223 571 R C 0.876 177.175 176.300 -0.003 0.000 1.092 571 R CA 0.755 56.852 56.100 -0.005 0.000 0.989 571 R CB -0.300 29.995 30.300 -0.008 0.000 0.876 571 R HN 0.297 nan 8.270 nan 0.000 0.457 572 S N 0.321 116.021 115.700 0.000 0.000 2.478 572 S HA 0.478 4.946 4.470 -0.002 0.000 0.312 572 S C 0.041 174.643 174.600 0.004 0.000 1.094 572 S CA -1.133 57.068 58.200 0.002 0.000 1.081 572 S CB 1.912 65.115 63.200 0.005 0.000 1.007 572 S HN 0.051 nan 8.310 nan 0.000 0.475 573 V N -0.876 119.040 119.914 0.003 0.000 2.997 573 V HA 0.564 4.682 4.120 -0.002 0.000 0.311 573 V C 0.181 176.278 176.094 0.005 0.000 1.066 573 V CA -0.570 61.733 62.300 0.004 0.000 1.039 573 V CB 0.176 32.002 31.823 0.005 0.000 1.081 573 V HN 0.944 nan 8.190 nan 0.000 0.467 574 D N -0.121 120.282 120.400 0.005 0.000 3.076 574 D HA -0.150 4.489 4.640 -0.002 0.000 0.218 574 D C 0.121 176.424 176.300 0.004 0.000 1.156 574 D CA 1.621 55.623 54.000 0.004 0.000 0.921 574 D CB -1.060 39.742 40.800 0.005 0.000 1.113 574 D HN 1.102 nan 8.370 nan 0.000 0.418 575 D N 0.346 120.750 120.400 0.006 0.000 2.466 575 D HA 0.658 5.296 4.640 -0.002 0.000 0.262 575 D C 0.255 176.560 176.300 0.008 0.000 1.177 575 D CA -0.695 53.310 54.000 0.009 0.000 1.035 575 D CB 1.332 42.142 40.800 0.017 0.000 1.105 575 D HN 0.155 nan 8.370 nan 0.000 0.551 576 L N -1.850 119.379 121.223 0.010 0.000 2.591 576 L HA 0.451 4.790 4.340 -0.002 0.000 0.257 576 L C -1.573 175.306 176.870 0.014 0.000 0.935 576 L CA -0.025 54.821 54.840 0.009 0.000 0.873 576 L CB 2.319 44.379 42.059 0.002 0.000 1.397 576 L HN 0.542 nan 8.230 nan 0.000 0.414 577 T N 3.348 117.912 114.554 0.017 0.000 2.809 577 T HA 0.953 5.302 4.350 -0.002 0.000 0.284 577 T C -0.750 173.960 174.700 0.018 0.000 0.992 577 T CA 0.030 62.143 62.100 0.021 0.000 0.957 577 T CB 1.402 70.286 68.868 0.025 0.000 0.942 577 T HN 0.896 nan 8.240 nan 0.000 0.439 578 A N 2.280 125.112 122.820 0.021 0.000 2.594 578 A HA 1.038 5.357 4.320 -0.002 0.000 0.291 578 A C -0.179 177.432 177.584 0.045 0.000 1.105 578 A CA -0.461 51.591 52.037 0.025 0.000 0.694 578 A CB 1.796 20.808 19.000 0.020 0.000 1.291 578 A HN 1.078 nan 8.150 nan 0.000 0.410 579 G N -1.273 107.565 108.800 0.064 0.000 2.753 579 G HA2 0.779 4.737 3.960 -0.002 0.000 0.303 579 G HA3 0.779 4.737 3.960 -0.002 0.000 0.303 579 G C -1.225 173.802 174.900 0.212 0.000 1.242 579 G CA 0.341 45.517 45.100 0.126 0.000 0.810 579 G HN 2.135 nan 8.290 nan 0.000 0.515 580 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 580 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758