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_D DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ XDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSXSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQXVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAX GSTQSIXVGP DGELYGASDP RSVDDLTAGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.701 174.700 0.001 0.000 1.109 391 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 391 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 392 T N 1.154 115.756 114.554 0.080 0.000 2.894 392 T HA 0.584 4.934 4.350 0.000 0.000 0.309 392 T C -2.155 172.692 174.700 0.244 0.000 1.208 392 T CA -0.587 61.605 62.100 0.154 0.000 1.016 392 T CB 1.492 70.461 68.868 0.167 0.000 1.192 392 T HN 0.716 nan 8.240 nan 0.000 0.491 393 H N 2.703 121.849 119.070 0.127 0.000 2.637 393 H HA 0.614 5.170 4.556 0.000 0.000 0.363 393 H C -1.707 173.705 175.328 0.140 0.000 1.131 393 H CA -0.459 55.625 56.048 0.059 0.000 1.183 393 H CB 1.611 31.366 29.762 -0.012 0.000 1.637 393 H HN 0.776 nan 8.280 nan 0.000 0.531 394 Y N 0.593 120.453 120.300 -0.733 0.000 2.562 394 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 394 Y C -1.402 174.219 175.900 -0.465 0.000 1.045 394 Y CA -0.938 56.932 58.100 -0.384 0.000 1.028 394 Y CB 1.403 39.742 38.460 -0.202 0.000 1.297 394 Y HN 0.391 nan 8.280 nan 0.000 0.463 395 S N 1.206 116.924 115.700 0.029 0.000 2.548 395 S HA 0.843 5.314 4.470 0.000 0.000 0.286 395 S C -1.390 173.257 174.600 0.078 0.000 1.098 395 S CA -0.789 57.428 58.200 0.028 0.000 0.930 395 S CB 2.064 65.331 63.200 0.112 0.000 1.070 395 S HN 0.620 nan 8.310 nan 0.000 0.480 396 V N 1.899 121.843 119.914 0.049 0.000 2.888 396 V HA 0.672 4.792 4.120 0.000 0.000 0.309 396 V C -1.150 174.962 176.094 0.029 0.000 1.114 396 V CA -0.651 61.680 62.300 0.051 0.000 0.940 396 V CB 2.059 33.921 31.823 0.066 0.000 1.021 396 V HN 0.682 nan 8.190 nan 0.000 0.426 397 V N 3.347 123.276 119.914 0.024 0.000 2.569 397 V HA 0.480 4.600 4.120 0.000 0.000 0.301 397 V C -0.840 175.261 176.094 0.012 0.000 1.044 397 V CA -0.647 61.659 62.300 0.011 0.000 0.874 397 V CB 2.056 33.876 31.823 -0.005 0.000 1.002 397 V HN 1.104 nan 8.190 nan 0.000 0.424 398 D N 3.559 123.969 120.400 0.016 0.000 2.478 398 D HA 0.268 4.908 4.640 0.000 0.000 0.263 398 D C 1.126 177.422 176.300 -0.007 0.000 1.153 398 D CA -0.731 53.285 54.000 0.028 0.000 1.038 398 D CB 0.841 41.668 40.800 0.045 0.000 1.120 398 D HN 0.520 nan 8.370 nan 0.000 0.564 399 K N -0.747 119.652 120.400 -0.001 0.000 2.281 399 K HA -0.158 4.163 4.320 0.000 0.000 0.203 399 K C 0.128 176.716 176.600 -0.020 0.000 1.046 399 K CA 1.229 57.492 56.287 -0.039 0.000 0.938 399 K CB -0.207 32.289 32.500 -0.007 0.000 0.737 399 K HN 0.259 nan 8.250 nan 0.000 0.458 400 D N 0.135 120.535 120.400 -0.000 0.000 2.339 400 D HA 0.060 4.700 4.640 0.000 0.000 0.217 400 D C 0.979 177.280 176.300 0.001 0.000 1.050 400 D CA 0.955 54.956 54.000 0.002 0.000 0.856 400 D CB 0.859 41.665 40.800 0.009 0.000 0.922 400 D HN 0.555 nan 8.370 nan 0.000 0.518 401 G N 1.118 109.917 108.800 -0.002 0.000 2.175 401 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 401 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 401 G C 0.240 175.147 174.900 0.010 0.000 0.982 401 G CA -0.478 44.624 45.100 0.004 0.000 0.641 401 G HN 0.181 nan 8.290 nan 0.000 0.527 402 N N 1.022 119.728 118.700 0.010 0.000 2.508 402 N HA 0.556 5.296 4.740 0.000 0.000 0.264 402 N C 0.249 175.766 175.510 0.012 0.000 1.216 402 N CA 1.019 54.076 53.050 0.012 0.000 0.943 402 N CB 1.458 39.953 38.487 0.012 0.000 1.113 402 N HN 0.917 nan 8.380 nan 0.000 0.447 403 A N 1.146 123.973 122.820 0.011 0.000 2.414 403 A HA 0.695 5.015 4.320 0.000 0.000 0.306 403 A C -0.872 176.712 177.584 0.001 0.000 1.054 403 A CA -0.585 51.458 52.037 0.010 0.000 0.724 403 A CB 1.349 20.359 19.000 0.016 0.000 1.267 403 A HN 0.350 nan 8.150 nan 0.000 0.418 404 V N 0.552 120.462 119.914 -0.007 0.000 2.760 404 V HA 0.778 4.898 4.120 0.000 0.000 0.309 404 V C -0.083 175.970 176.094 -0.069 0.000 1.077 404 V CA -0.213 62.065 62.300 -0.036 0.000 0.910 404 V CB 1.826 33.628 31.823 -0.036 0.000 1.008 404 V HN 1.516 nan 8.190 nan 0.000 0.424 405 A N 4.088 126.849 122.820 -0.099 0.000 2.335 405 A HA 0.902 5.222 4.320 0.000 0.000 0.304 405 A C -1.164 176.249 177.584 -0.285 0.000 1.118 405 A CA -0.535 51.431 52.037 -0.118 0.000 0.757 405 A CB 1.636 20.685 19.000 0.081 0.000 1.188 405 A HN 0.728 nan 8.150 nan 0.000 0.460 406 V N 2.166 121.652 119.914 -0.714 0.000 2.588 406 V HA 0.654 4.774 4.120 0.000 0.000 0.304 406 V C -0.248 175.415 176.094 -0.720 0.000 1.042 406 V CA -0.357 61.471 62.300 -0.787 0.000 0.877 406 V CB 2.097 33.143 31.823 -1.295 0.000 0.996 406 V HN 0.904 nan 8.190 nan 0.000 0.425 407 T N 5.512 119.930 114.554 -0.227 0.000 2.840 407 T HA 0.663 5.014 4.350 0.000 0.000 0.287 407 T C -0.912 173.861 174.700 0.122 0.000 0.991 407 T CA -0.411 61.703 62.100 0.024 0.000 0.964 407 T CB 0.760 69.715 68.868 0.145 0.000 0.954 407 T HN 0.725 nan 8.240 nan 0.000 0.438 408 Y N -0.028 120.250 120.300 -0.036 0.000 2.644 408 Y HA 0.893 5.443 4.550 0.000 0.000 0.338 408 Y C -0.514 175.389 175.900 0.005 0.000 1.119 408 Y CA -1.124 56.970 58.100 -0.010 0.000 1.060 408 Y CB 2.150 40.614 38.460 0.007 0.000 1.294 408 Y HN 0.620 nan 8.280 nan 0.000 0.472 409 T N 0.335 114.822 114.554 -0.112 0.000 2.686 409 T HA 0.298 4.648 4.350 0.000 0.000 0.308 409 T C -1.102 173.510 174.700 -0.147 0.000 1.667 409 T CA -0.721 61.274 62.100 -0.174 0.000 0.987 409 T CB 1.417 70.248 68.868 -0.061 0.000 1.652 409 T HN 0.824 nan 8.240 nan 0.000 0.496 410 L N 2.082 123.234 121.223 -0.119 0.000 2.693 410 L HA 0.362 4.702 4.340 0.000 0.000 0.235 410 L C 1.277 178.137 176.870 -0.016 0.000 1.127 410 L CA 0.327 55.129 54.840 -0.064 0.000 0.914 410 L CB -0.093 41.932 42.059 -0.057 0.000 1.193 410 L HN 0.863 nan 8.230 nan 0.000 0.502 411 N N -0.066 118.629 118.700 -0.009 0.000 3.615 411 N HA -0.207 4.534 4.740 0.000 0.000 0.237 411 N C 0.507 176.061 175.510 0.073 0.000 0.402 411 N CA 2.025 55.105 53.050 0.051 0.000 2.423 411 N CB -1.120 37.411 38.487 0.074 0.000 1.620 411 N HN 0.274 nan 8.380 nan 0.000 0.320 412 T N -1.152 113.448 114.554 0.075 0.000 2.754 412 T HA 0.528 4.879 4.350 0.000 0.000 0.286 412 T C 0.194 174.896 174.700 0.004 0.000 0.997 412 T CA 0.493 62.632 62.100 0.066 0.000 0.982 412 T CB 0.398 69.296 68.868 0.050 0.000 1.027 412 T HN 0.478 nan 8.240 nan 0.000 0.529 413 T N 2.370 116.910 114.554 -0.022 0.000 2.793 413 T HA 0.214 4.564 4.350 0.000 0.000 0.289 413 T C -0.045 174.624 174.700 -0.051 0.000 0.956 413 T CA 0.210 62.214 62.100 -0.160 0.000 1.177 413 T CB -1.037 67.738 68.868 -0.155 0.000 0.897 413 T HN 0.637 nan 8.240 nan 0.000 0.533 414 F N 0.694 120.638 119.950 -0.011 0.000 2.794 414 F HA -0.242 4.285 4.527 0.000 0.000 0.335 414 F C 1.621 177.413 175.800 -0.014 0.000 0.653 414 F CA 1.254 59.245 58.000 -0.015 0.000 1.266 414 F CB -2.222 36.773 39.000 -0.009 0.000 1.666 414 F HN 1.131 nan 8.300 nan 0.000 0.314 415 G N 0.543 109.406 108.800 0.105 0.000 2.611 415 G HA2 -0.412 3.549 3.960 0.000 0.000 0.301 415 G HA3 -0.412 3.549 3.960 0.000 0.000 0.301 415 G C 1.036 175.986 174.900 0.084 0.000 1.233 415 G CA 1.713 46.856 45.100 0.072 0.000 0.993 415 G HN 1.231 nan 8.290 nan 0.000 0.553 416 T N -1.083 113.509 114.554 0.063 0.000 3.035 416 T HA 0.356 4.706 4.350 0.000 0.000 0.268 416 T C 2.664 177.393 174.700 0.049 0.000 1.109 416 T CA 1.873 64.002 62.100 0.048 0.000 1.119 416 T CB -0.215 68.674 68.868 0.034 0.000 0.900 416 T HN 2.799 nan 8.240 nan 0.000 0.503 417 G N 1.275 110.117 108.800 0.070 0.000 2.159 417 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 417 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 417 G C 0.003 174.906 174.900 0.004 0.000 0.977 417 G CA 0.122 45.243 45.100 0.035 0.000 0.652 417 G HN 0.674 nan 8.290 nan 0.000 0.531 418 I N 1.165 121.746 120.570 0.018 0.000 2.321 418 I HA 0.425 4.596 4.170 0.000 0.000 0.291 418 I C 0.599 176.724 176.117 0.012 0.000 0.998 418 I CA -1.050 60.255 61.300 0.009 0.000 1.227 418 I CB 1.716 39.723 38.000 0.012 0.000 1.368 418 I HN -0.131 nan 8.210 nan 0.000 0.466 419 V N 5.763 125.679 119.914 0.004 0.000 2.546 419 V HA 0.317 4.437 4.120 0.000 0.000 0.284 419 V C 0.739 176.838 176.094 0.008 0.000 1.050 419 V CA -0.629 61.676 62.300 0.007 0.000 0.981 419 V CB 1.570 33.393 31.823 -0.000 0.000 0.990 419 V HN 0.857 nan 8.190 nan 0.000 0.474 420 A N 4.955 127.782 122.820 0.012 0.000 2.544 420 A HA 0.576 4.896 4.320 0.000 0.000 0.301 420 A C 1.256 178.845 177.584 0.009 0.000 1.368 420 A CA 0.524 52.568 52.037 0.011 0.000 1.045 420 A CB -1.080 17.929 19.000 0.015 0.000 1.129 420 A HN 1.778 nan 8.150 nan 0.000 0.540 421 G N 2.022 110.826 108.800 0.006 0.000 2.634 421 G HA2 -0.294 3.666 3.960 0.000 0.000 0.309 421 G HA3 -0.294 3.666 3.960 0.000 0.000 0.309 421 G C 0.497 175.399 174.900 0.003 0.000 1.265 421 G CA 0.530 45.632 45.100 0.004 0.000 0.998 421 G HN 0.682 nan 8.290 nan 0.000 0.551 422 E N 1.360 121.562 120.200 0.004 0.000 2.368 422 E HA 0.189 4.539 4.350 0.000 0.000 0.188 422 E C 2.312 178.915 176.600 0.005 0.000 1.061 422 E CA 0.886 57.288 56.400 0.003 0.000 0.933 422 E CB 0.197 29.899 29.700 0.002 0.000 1.091 422 E HN 0.592 nan 8.360 nan 0.000 0.458 423 S N -0.780 114.925 115.700 0.007 0.000 2.470 423 S HA 0.085 4.555 4.470 0.000 0.000 0.225 423 S C 1.736 176.342 174.600 0.011 0.000 1.006 423 S CA 0.642 58.847 58.200 0.010 0.000 0.934 423 S CB 0.039 63.246 63.200 0.012 0.000 0.778 423 S HN 0.275 nan 8.310 nan 0.000 0.517 424 G N 1.034 109.840 108.800 0.009 0.000 2.162 424 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 424 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 424 G C -0.024 174.886 174.900 0.017 0.000 0.976 424 G CA 0.398 45.504 45.100 0.010 0.000 0.655 424 G HN 0.617 nan 8.290 nan 0.000 0.533 425 I N 1.182 121.763 120.570 0.018 0.000 2.321 425 I HA 0.389 4.559 4.170 0.000 0.000 0.291 425 I C 0.935 177.066 176.117 0.024 0.000 0.998 425 I CA -0.881 60.432 61.300 0.022 0.000 1.227 425 I CB 1.233 39.246 38.000 0.022 0.000 1.368 425 I HN -0.045 nan 8.210 nan 0.000 0.466 426 L N 6.890 128.133 121.223 0.033 0.000 2.426 426 L HA 0.264 4.604 4.340 0.000 0.000 0.271 426 L C -0.219 176.670 176.870 0.031 0.000 1.169 426 L CA -0.207 54.658 54.840 0.042 0.000 0.836 426 L CB 0.570 42.675 42.059 0.078 0.000 1.112 426 L HN 0.431 nan 8.230 nan 0.000 0.465 427 L N 3.104 124.346 121.223 0.032 0.000 2.289 427 L HA 0.266 4.606 4.340 0.000 0.000 0.285 427 L C 0.194 177.081 176.870 0.029 0.000 1.049 427 L CA -0.723 54.133 54.840 0.027 0.000 0.804 427 L CB 1.395 43.469 42.059 0.026 0.000 1.195 427 L HN 0.680 nan 8.230 nan 0.000 0.428 428 N N 1.191 119.904 118.700 0.021 0.000 2.371 428 N HA 0.020 4.760 4.740 0.000 0.000 0.243 428 N C -0.233 175.294 175.510 0.029 0.000 1.287 428 N CA -0.451 52.610 53.050 0.018 0.000 0.911 428 N CB 0.306 38.798 38.487 0.008 0.000 1.142 428 N HN 0.606 nan 8.380 nan 0.000 0.451 429 N N -0.948 117.770 118.700 0.030 0.000 2.598 429 N HA 0.149 4.890 4.740 0.000 0.000 0.309 429 N C -0.752 174.780 175.510 0.037 0.000 1.645 429 N CA -0.578 52.493 53.050 0.036 0.000 0.936 429 N CB 0.372 38.879 38.487 0.033 0.000 1.323 429 N HN 0.593 nan 8.380 nan 0.000 0.497 433 D N -0.163 120.258 120.400 0.035 0.000 2.347 433 D HA 0.083 4.723 4.640 0.000 0.000 0.215 433 D C 0.310 176.601 176.300 -0.015 0.000 0.976 433 D CA 0.486 54.490 54.000 0.005 0.000 0.884 433 D CB 0.062 40.821 40.800 -0.068 0.000 0.915 433 D HN 0.211 nan 8.370 nan 0.000 0.526 434 F N 0.526 120.508 119.950 0.052 0.000 2.399 434 F HA 0.141 4.668 4.527 0.000 0.000 0.313 434 F C 1.244 177.070 175.800 0.043 0.000 1.202 434 F CA -0.795 57.231 58.000 0.044 0.000 1.192 434 F CB 0.659 39.679 39.000 0.033 0.000 1.256 434 F HN -0.402 nan 8.300 nan 0.000 0.558 435 S N 0.791 116.670 115.700 0.299 0.000 2.430 435 S HA 0.517 4.987 4.470 0.000 0.000 0.289 435 S C 0.621 175.294 174.600 0.121 0.000 1.143 435 S CA -0.286 58.013 58.200 0.165 0.000 1.067 435 S CB 0.728 64.008 63.200 0.133 0.000 0.964 435 S HN 0.731 nan 8.310 nan 0.000 0.485 436 A N 4.979 127.853 122.820 0.091 0.000 2.016 436 A HA 0.265 4.585 4.320 0.000 0.000 0.217 436 A C 0.924 178.524 177.584 0.027 0.000 1.162 436 A CA 0.776 52.843 52.037 0.050 0.000 0.662 436 A CB -0.021 19.005 19.000 0.044 0.000 0.812 436 A HN 0.738 nan 8.150 nan 0.000 0.450 437 K N -0.406 120.015 120.400 0.035 0.000 2.561 437 K HA 0.392 4.712 4.320 0.000 0.000 0.254 437 K C -3.317 173.305 176.600 0.037 0.000 0.942 437 K CA -2.080 54.222 56.287 0.026 0.000 0.818 437 K CB 1.829 34.339 32.500 0.018 0.000 1.306 437 K HN -0.167 nan 8.250 nan 0.000 0.435 438 P HA 0.026 nan 4.420 nan 0.000 0.262 438 P C 0.395 177.722 177.300 0.045 0.000 1.182 438 P CA 1.267 64.395 63.100 0.047 0.000 0.761 438 P CB 0.624 32.348 31.700 0.041 0.000 0.795 439 G N 1.437 110.272 108.800 0.058 0.000 2.205 439 G HA2 -0.217 3.743 3.960 0.000 0.000 0.261 439 G HA3 -0.217 3.743 3.960 0.000 0.000 0.261 439 G C 0.041 174.957 174.900 0.027 0.000 0.980 439 G CA -0.043 45.084 45.100 0.046 0.000 0.632 439 G HN 0.536 nan 8.290 nan 0.000 0.533 440 V N 3.463 123.396 119.914 0.031 0.000 2.394 440 V HA 0.527 4.647 4.120 0.000 0.000 0.282 440 V C -1.137 174.974 176.094 0.029 0.000 1.031 440 V CA -1.424 60.888 62.300 0.020 0.000 0.881 440 V CB 1.600 33.433 31.823 0.017 0.000 0.982 440 V HN 0.265 nan 8.190 nan 0.000 0.451 441 P HA 0.182 nan 4.420 nan 0.000 0.274 441 P C -0.708 176.603 177.300 0.018 0.000 1.231 441 P CA -0.238 62.878 63.100 0.027 0.000 0.790 441 P CB 0.933 32.640 31.700 0.012 0.000 0.951 442 N N 0.862 119.578 118.700 0.026 0.000 2.514 442 N HA -0.003 4.737 4.740 0.000 0.000 0.299 442 N C 1.083 176.539 175.510 -0.090 0.000 1.292 442 N CA -0.678 52.363 53.050 -0.014 0.000 0.963 442 N CB -0.698 37.801 38.487 0.020 0.000 1.124 442 N HN 0.098 nan 8.380 nan 0.000 0.580 443 V N -0.529 119.247 119.914 -0.228 0.000 2.688 443 V HA -0.192 3.929 4.120 0.000 0.000 0.256 443 V C 0.586 176.421 176.094 -0.430 0.000 1.084 443 V CA 1.605 63.679 62.300 -0.376 0.000 1.103 443 V CB -1.060 30.434 31.823 -0.547 0.000 0.688 443 V HN 0.571 nan 8.190 nan 0.000 0.480 444 Y N 0.024 120.336 120.300 0.020 0.000 2.485 444 Y HA 0.497 5.047 4.550 0.000 0.000 0.260 444 Y C 1.781 177.705 175.900 0.039 0.000 1.173 444 Y CA -0.038 58.075 58.100 0.022 0.000 1.252 444 Y CB -0.025 38.446 38.460 0.019 0.000 1.123 444 Y HN 0.267 nan 8.280 nan 0.000 0.524 445 G N 0.446 109.309 108.800 0.105 0.000 2.143 445 G HA2 -0.279 3.681 3.960 0.000 0.000 0.249 445 G HA3 -0.279 3.681 3.960 0.000 0.000 0.249 445 G C -0.058 174.911 174.900 0.115 0.000 0.981 445 G CA -0.028 45.124 45.100 0.087 0.000 0.665 445 G HN 0.270 nan 8.290 nan 0.000 0.528 446 L N 0.439 121.752 121.223 0.150 0.000 2.375 446 L HA 0.711 5.052 4.340 0.000 0.000 0.271 446 L C 0.990 177.942 176.870 0.137 0.000 1.107 446 L CA -1.004 53.935 54.840 0.166 0.000 0.806 446 L CB 1.542 43.711 42.059 0.183 0.000 1.146 446 L HN 0.246 nan 8.230 nan 0.000 0.447 447 V N -0.735 119.277 119.914 0.163 0.000 3.046 447 V HA 1.073 5.193 4.120 0.000 0.000 0.316 447 V C -0.071 176.118 176.094 0.159 0.000 1.104 447 V CA -0.274 62.113 62.300 0.145 0.000 1.006 447 V CB 1.561 33.467 31.823 0.139 0.000 1.058 447 V HN 0.841 nan 8.190 nan 0.000 0.440 448 G N -0.672 108.208 108.800 0.133 0.000 2.782 448 G HA2 0.860 4.821 3.960 0.000 0.000 0.304 448 G HA3 0.860 4.821 3.960 0.000 0.000 0.304 448 G C -0.414 174.549 174.900 0.103 0.000 1.315 448 G CA -0.044 45.130 45.100 0.123 0.000 0.791 448 G HN 1.447 nan 8.290 nan 0.000 0.519 449 G N -1.323 107.531 108.800 0.090 0.000 3.321 449 G HA2 0.436 4.396 3.960 0.000 0.000 0.169 449 G HA3 0.436 4.396 3.960 0.000 0.000 0.169 449 G C -0.050 174.886 174.900 0.061 0.000 1.153 449 G CA 0.652 45.794 45.100 0.070 0.000 1.007 449 G HN 0.357 nan 8.290 nan 0.000 0.668 450 D N 0.795 121.224 120.400 0.048 0.000 2.117 450 D HA 0.004 4.644 4.640 0.000 0.000 0.198 450 D C 2.687 179.018 176.300 0.050 0.000 0.982 450 D CA 1.501 55.524 54.000 0.038 0.000 0.828 450 D CB -0.534 40.283 40.800 0.029 0.000 0.967 450 D HN 0.343 nan 8.370 nan 0.000 0.464 451 A N 0.831 123.685 122.820 0.057 0.000 1.892 451 A HA -0.215 4.105 4.320 0.000 0.000 0.218 451 A C 1.812 179.457 177.584 0.102 0.000 1.188 451 A CA 1.570 53.647 52.037 0.065 0.000 0.631 451 A CB -0.657 18.376 19.000 0.054 0.000 0.822 451 A HN 0.294 nan 8.150 nan 0.000 0.447 452 N N -0.494 118.282 118.700 0.126 0.000 2.321 452 N HA 0.380 5.120 4.740 0.000 0.000 0.242 452 N C 0.059 175.736 175.510 0.278 0.000 1.141 452 N CA 0.144 53.321 53.050 0.212 0.000 0.864 452 N CB -0.000 38.589 38.487 0.171 0.000 1.100 452 N HN 0.451 nan 8.380 nan 0.000 0.510 453 A N 0.441 123.343 122.820 0.137 0.000 2.351 453 A HA 0.322 4.642 4.320 0.000 0.000 0.257 453 A C 0.497 177.951 177.584 -0.216 0.000 1.087 453 A CA -0.288 51.761 52.037 0.020 0.000 0.798 453 A CB 0.713 19.703 19.000 -0.016 0.000 1.033 453 A HN 0.095 nan 8.150 nan 0.000 0.488 454 V N 1.060 120.690 119.914 -0.474 0.000 2.763 454 V HA 0.467 4.587 4.120 0.000 0.000 0.306 454 V C 1.018 176.771 176.094 -0.569 0.000 1.059 454 V CA 1.144 62.820 62.300 -1.039 0.000 1.138 454 V CB 0.605 32.043 31.823 -0.642 0.000 0.940 454 V HN 1.267 nan 8.190 nan 0.000 0.489 455 G N 4.972 113.435 108.800 -0.561 0.000 2.720 455 G HA2 0.630 4.590 3.960 0.000 0.000 0.295 455 G HA3 0.630 4.590 3.960 0.000 0.000 0.295 455 G C -3.170 171.649 174.900 -0.135 0.000 1.437 455 G CA -1.016 43.947 45.100 -0.229 0.000 0.886 455 G HN 0.547 nan 8.290 nan 0.000 0.509 456 P HA 0.100 nan 4.420 nan 0.000 0.268 456 P C 0.084 177.396 177.300 0.020 0.000 1.204 456 P CA 0.145 63.234 63.100 -0.018 0.000 0.768 456 P CB 0.745 32.436 31.700 -0.015 0.000 0.842 457 N N -1.272 117.456 118.700 0.048 0.000 2.900 457 N HA -0.186 4.554 4.740 0.000 0.000 0.240 457 N C 0.271 175.841 175.510 0.101 0.000 0.953 457 N CA 1.264 54.353 53.050 0.066 0.000 0.950 457 N CB -1.212 37.301 38.487 0.044 0.000 1.102 457 N HN 0.601 nan 8.380 nan 0.000 0.593 458 K N 1.199 121.688 120.400 0.149 0.000 2.185 458 K HA 0.279 4.599 4.320 0.000 0.000 0.271 458 K C 0.013 176.807 176.600 0.323 0.000 1.013 458 K CA -0.289 56.136 56.287 0.230 0.000 0.943 458 K CB 0.700 33.353 32.500 0.255 0.000 0.998 458 K HN 0.042 nan 8.250 nan 0.000 0.468 459 R N 4.213 124.823 120.500 0.182 0.000 2.221 459 R HA 0.243 4.583 4.340 0.000 0.000 0.327 459 R C -2.112 174.097 176.300 -0.152 0.000 1.033 459 R CA -1.801 54.319 56.100 0.034 0.000 0.887 459 R CB 0.851 31.156 30.300 0.009 0.000 1.057 459 R HN 0.529 nan 8.270 nan 0.000 0.455 460 P HA -0.038 nan 4.420 nan 0.000 0.271 460 P C -0.474 176.588 177.300 -0.396 0.000 1.218 460 P CA -0.504 61.952 63.100 -1.074 0.000 0.780 460 P CB 0.721 31.572 31.700 -1.416 0.000 0.901 461 L N 2.145 123.221 121.223 -0.244 0.000 2.490 461 L HA 0.176 4.516 4.340 0.000 0.000 0.274 461 L C 0.495 177.311 176.870 -0.089 0.000 1.201 461 L CA 0.977 55.760 54.840 -0.095 0.000 0.869 461 L CB 0.153 42.200 42.059 -0.019 0.000 1.123 461 L HN 0.450 nan 8.230 nan 0.000 0.484 462 S N 2.496 118.160 115.700 -0.060 0.000 2.689 462 S HA 0.808 5.278 4.470 0.000 0.000 0.306 462 S C -0.338 174.237 174.600 -0.041 0.000 1.104 462 S CA -0.567 57.602 58.200 -0.052 0.000 0.973 462 S CB 1.398 64.568 63.200 -0.051 0.000 1.121 462 S HN 0.815 nan 8.310 nan 0.000 0.523 466 P HA 0.282 nan 4.420 nan 0.000 0.267 466 P C -0.531 176.763 177.300 -0.010 0.000 1.205 466 P CA 0.370 63.489 63.100 0.031 0.000 0.765 466 P CB 0.652 32.398 31.700 0.077 0.000 0.828 467 T N 3.958 118.494 114.554 -0.030 0.000 2.893 467 T HA 0.604 4.954 4.350 0.000 0.000 0.293 467 T C -0.095 174.604 174.700 -0.003 0.000 1.027 467 T CA -0.380 61.706 62.100 -0.023 0.000 0.988 467 T CB 1.071 69.912 68.868 -0.045 0.000 1.043 467 T HN 0.238 nan 8.240 nan 0.000 0.461 468 I N 2.361 122.940 120.570 0.014 0.000 2.478 468 I HA 0.437 4.607 4.170 0.000 0.000 0.287 468 I C -0.705 175.449 176.117 0.062 0.000 1.042 468 I CA -1.053 60.267 61.300 0.034 0.000 1.067 468 I CB 2.016 40.035 38.000 0.032 0.000 1.233 468 I HN 0.269 nan 8.210 nan 0.000 0.431 469 V N 7.029 127.008 119.914 0.108 0.000 2.427 469 V HA 0.431 4.551 4.120 0.000 0.000 0.286 469 V C 0.021 176.250 176.094 0.224 0.000 1.034 469 V CA -0.629 61.779 62.300 0.181 0.000 0.893 469 V CB 1.936 33.949 31.823 0.316 0.000 0.982 469 V HN 0.387 nan 8.190 nan 0.000 0.452 470 V N 4.673 124.673 119.914 0.143 0.000 2.555 470 V HA 0.534 4.654 4.120 0.000 0.000 0.302 470 V C -0.155 175.952 176.094 0.022 0.000 1.038 470 V CA -0.831 61.532 62.300 0.106 0.000 0.887 470 V CB 1.853 33.709 31.823 0.054 0.000 0.991 470 V HN 0.877 nan 8.190 nan 0.000 0.434 471 K N 3.088 123.479 120.400 -0.015 0.000 2.463 471 K HA 0.359 4.679 4.320 0.000 0.000 0.255 471 K C -0.727 175.816 176.600 -0.095 0.000 0.942 471 K CA -0.447 55.741 56.287 -0.165 0.000 0.814 471 K CB 0.973 33.207 32.500 -0.444 0.000 1.122 471 K HN 0.768 nan 8.250 nan 0.000 0.425 472 D N 3.605 123.952 120.400 -0.088 0.000 2.723 472 D HA -0.188 4.452 4.640 0.000 0.000 0.236 472 D C 0.664 176.949 176.300 -0.025 0.000 1.138 472 D CA 1.668 55.634 54.000 -0.056 0.000 0.676 472 D CB -1.179 39.586 40.800 -0.059 0.000 1.069 472 D HN 1.117 nan 8.370 nan 0.000 0.430 473 G N -0.569 108.221 108.800 -0.016 0.000 2.189 473 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 473 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 473 G C 0.284 175.194 174.900 0.017 0.000 0.975 473 G CA 0.996 46.096 45.100 0.000 0.000 0.644 473 G HN 0.499 nan 8.290 nan 0.000 0.537 474 K N 0.863 121.279 120.400 0.027 0.000 2.221 474 K HA 0.506 4.826 4.320 0.000 0.000 0.258 474 K C 0.088 176.749 176.600 0.102 0.000 0.944 474 K CA -0.543 55.778 56.287 0.057 0.000 0.823 474 K CB 1.422 33.958 32.500 0.061 0.000 1.113 474 K HN 0.052 nan 8.250 nan 0.000 0.431 475 T N 1.872 116.486 114.554 0.101 0.000 2.908 475 T HA -0.085 4.265 4.350 0.000 0.000 0.301 475 T C 0.110 174.941 174.700 0.218 0.000 1.019 475 T CA 0.535 62.712 62.100 0.128 0.000 1.152 475 T CB 0.197 69.113 68.868 0.079 0.000 0.966 475 T HN 0.674 nan 8.240 nan 0.000 0.540 476 W N 4.263 125.570 121.300 0.012 0.000 3.298 476 W HA 0.507 5.167 4.660 0.000 0.000 0.239 476 W C -0.657 175.876 176.519 0.024 0.000 1.082 476 W CA -0.209 57.147 57.345 0.018 0.000 1.711 476 W CB 0.261 29.726 29.460 0.008 0.000 0.944 476 W HN 0.488 nan 8.180 nan 0.000 0.712 477 L N 1.532 122.740 121.223 -0.025 0.000 2.410 477 L HA 0.665 5.005 4.340 0.000 0.000 0.270 477 L C -1.562 175.271 176.870 -0.061 0.000 0.983 477 L CA -1.000 53.709 54.840 -0.220 0.000 0.822 477 L CB 1.950 43.797 42.059 -0.353 0.000 1.285 477 L HN -0.232 nan 8.230 nan 0.000 0.409 478 V N 4.283 124.159 119.914 -0.064 0.000 2.444 478 V HA 0.824 4.944 4.120 0.000 0.000 0.294 478 V C -0.031 176.057 176.094 -0.010 0.000 1.022 478 V CA -0.177 62.117 62.300 -0.009 0.000 0.850 478 V CB 1.307 33.138 31.823 0.015 0.000 0.992 478 V HN 0.935 nan 8.190 nan 0.000 0.426 479 T N 2.525 117.061 114.554 -0.029 0.000 2.671 479 T HA 0.906 5.257 4.350 0.000 0.000 0.300 479 T C -0.475 173.971 174.700 -0.422 0.000 1.238 479 T CA 0.228 62.253 62.100 -0.125 0.000 1.020 479 T CB 2.015 70.802 68.868 -0.136 0.000 1.503 479 T HN 1.384 nan 8.240 nan 0.000 0.497 480 G N 0.330 108.667 108.800 -0.770 0.000 2.313 480 G HA2 0.524 4.485 3.960 0.000 0.000 0.296 480 G HA3 0.524 4.485 3.960 0.000 0.000 0.296 480 G C -1.212 173.253 174.900 -0.725 0.000 1.356 480 G CA 0.443 44.882 45.100 -1.100 0.000 0.833 480 G HN 1.248 nan 8.290 nan 0.000 0.552 481 S N -0.310 115.172 115.700 -0.364 0.000 2.597 481 S HA 0.814 5.284 4.470 0.000 0.000 0.274 481 S C -3.100 171.465 174.600 -0.058 0.000 1.132 481 S CA -0.304 57.821 58.200 -0.126 0.000 0.835 481 S CB 2.174 65.299 63.200 -0.124 0.000 1.092 481 S HN 0.648 nan 8.310 nan 0.000 0.457 482 P HA 0.660 nan 4.420 nan 0.000 0.284 482 P C 0.367 177.605 177.300 -0.103 0.000 1.292 482 P CA 0.345 63.414 63.100 -0.051 0.000 0.800 482 P CB 1.003 32.690 31.700 -0.022 0.000 1.188 483 G N -2.764 105.945 108.800 -0.153 0.000 2.321 483 G HA2 0.193 4.153 3.960 0.000 0.000 0.174 483 G HA3 0.193 4.153 3.960 0.000 0.000 0.174 483 G C 0.608 175.304 174.900 -0.339 0.000 1.008 483 G CA 0.496 45.479 45.100 -0.195 0.000 0.739 483 G HN 0.865 nan 8.290 nan 0.000 0.502 484 G N 0.706 109.207 108.800 -0.498 0.000 2.629 484 G HA2 -0.160 3.800 3.960 0.000 0.000 0.313 484 G HA3 -0.160 3.800 3.960 0.000 0.000 0.313 484 G C 1.882 176.496 174.900 -0.476 0.000 1.217 484 G CA 2.720 47.278 45.100 -0.903 0.000 0.994 484 G HN 1.972 nan 8.290 nan 0.000 0.549 485 S N 0.188 115.669 115.700 -0.365 0.000 2.419 485 S HA -0.097 4.373 4.470 0.000 0.000 0.235 485 S C 2.083 176.627 174.600 -0.093 0.000 1.019 485 S CA 2.008 60.157 58.200 -0.084 0.000 0.982 485 S CB -0.154 63.106 63.200 0.099 0.000 0.789 485 S HN 0.683 nan 8.310 nan 0.000 0.490 486 R N 0.870 121.196 120.500 -0.291 0.000 2.307 486 R HA 0.407 4.747 4.340 0.000 0.000 0.199 486 R C 1.836 178.020 176.300 -0.193 0.000 1.000 486 R CA 0.433 56.288 56.100 -0.410 0.000 1.023 486 R CB -0.741 29.251 30.300 -0.513 0.000 0.908 486 R HN 0.501 nan 8.270 nan 0.000 0.473 487 I N 0.175 120.650 120.570 -0.160 0.000 2.163 487 I HA -0.318 3.852 4.170 0.000 0.000 0.243 487 I C 1.854 177.921 176.117 -0.084 0.000 1.085 487 I CA 1.517 62.743 61.300 -0.123 0.000 1.347 487 I CB -0.272 37.654 38.000 -0.123 0.000 1.044 487 I HN 0.113 nan 8.210 nan 0.000 0.408 488 I N 0.707 121.248 120.570 -0.050 0.000 2.163 488 I HA -0.329 3.842 4.170 0.000 0.000 0.243 488 I C 2.753 178.858 176.117 -0.021 0.000 1.085 488 I CA 2.222 63.507 61.300 -0.025 0.000 1.347 488 I CB -0.735 37.269 38.000 0.007 0.000 1.044 488 I HN 0.421 nan 8.210 nan 0.000 0.408 489 T N -3.165 111.398 114.554 0.015 0.000 2.904 489 T HA -0.085 4.265 4.350 0.000 0.000 0.267 489 T C 1.791 176.447 174.700 -0.073 0.000 1.059 489 T CA 1.487 63.579 62.100 -0.012 0.000 1.137 489 T CB -0.627 68.303 68.868 0.104 0.000 0.879 489 T HN 0.202 nan 8.240 nan 0.000 0.467 490 T N 1.887 116.397 114.554 -0.073 0.000 2.737 490 T HA -0.010 4.340 4.350 0.000 0.000 0.265 490 T C 2.112 176.765 174.700 -0.078 0.000 1.038 490 T CA 1.219 63.271 62.100 -0.080 0.000 1.144 490 T CB -0.522 68.293 68.868 -0.089 0.000 0.866 490 T HN 0.238 nan 8.240 nan 0.000 0.434 491 V N 1.665 121.528 119.914 -0.086 0.000 2.358 491 V HA -0.088 4.032 4.120 0.000 0.000 0.246 491 V C 2.393 178.449 176.094 -0.063 0.000 1.047 491 V CA 1.185 63.431 62.300 -0.089 0.000 1.035 491 V CB -0.679 31.083 31.823 -0.102 0.000 0.658 491 V HN 0.335 nan 8.190 nan 0.000 0.452 492 L N 0.136 121.325 121.223 -0.057 0.000 2.012 492 L HA -0.161 4.179 4.340 0.000 0.000 0.210 492 L C 1.662 178.508 176.870 -0.039 0.000 1.073 492 L CA 1.703 56.516 54.840 -0.046 0.000 0.748 492 L CB -0.563 41.465 42.059 -0.051 0.000 0.891 492 L HN 0.414 nan 8.230 nan 0.000 0.431 496 V N 1.279 121.170 119.914 -0.039 0.000 2.358 496 V HA -0.236 3.884 4.120 0.000 0.000 0.246 496 V C 2.044 177.998 176.094 -0.235 0.000 1.047 496 V CA 3.036 65.249 62.300 -0.144 0.000 1.035 496 V CB -0.873 30.877 31.823 -0.122 0.000 0.658 496 V HN 0.632 nan 8.190 nan 0.000 0.452 497 N N -0.038 118.639 118.700 -0.038 0.000 2.104 497 N HA -0.171 4.570 4.740 0.000 0.000 0.190 497 N C 1.987 177.543 175.510 0.077 0.000 1.024 497 N CA 1.585 54.703 53.050 0.114 0.000 0.853 497 N CB -0.151 38.437 38.487 0.168 0.000 1.008 497 N HN 0.382 nan 8.380 nan 0.000 0.424 498 S N 0.627 116.363 115.700 0.059 0.000 2.371 498 S HA 0.021 4.491 4.470 0.000 0.000 0.224 498 S C 1.978 176.740 174.600 0.270 0.000 1.029 498 S CA 0.717 58.996 58.200 0.132 0.000 0.978 498 S CB -0.025 63.203 63.200 0.047 0.000 0.833 498 S HN 0.245 nan 8.310 nan 0.000 0.466 499 I N 1.323 121.998 120.570 0.174 0.000 2.296 499 I HA -0.074 4.096 4.170 0.000 0.000 0.242 499 I C 1.860 177.955 176.117 -0.037 0.000 1.087 499 I CA 0.970 62.320 61.300 0.083 0.000 1.393 499 I CB -0.249 37.765 38.000 0.024 0.000 1.093 499 I HN 0.153 nan 8.210 nan 0.000 0.421 500 D N 0.309 120.599 120.400 -0.184 0.000 2.137 500 D HA -0.119 4.521 4.640 0.000 0.000 0.202 500 D C 1.694 177.917 176.300 -0.128 0.000 0.970 500 D CA 1.530 55.368 54.000 -0.270 0.000 0.837 500 D CB 0.012 40.480 40.800 -0.554 0.000 0.981 500 D HN 0.342 nan 8.370 nan 0.000 0.475 501 Y N -0.048 120.294 120.300 0.069 0.000 2.457 501 Y HA 0.344 4.894 4.550 0.001 0.000 0.263 501 Y C 1.701 177.635 175.900 0.057 0.000 1.164 501 Y CA -0.449 57.686 58.100 0.059 0.000 1.274 501 Y CB -0.183 38.315 38.460 0.063 0.000 1.097 501 Y HN -0.074 nan 8.280 nan 0.000 0.523 502 G N 1.367 110.266 108.800 0.165 0.000 2.305 502 G HA2 -0.302 3.658 3.960 0.000 0.000 0.287 502 G HA3 -0.302 3.658 3.960 0.000 0.000 0.287 502 G C -0.054 174.919 174.900 0.121 0.000 1.036 502 G CA 0.126 45.310 45.100 0.140 0.000 0.887 502 G HN 0.319 nan 8.290 nan 0.000 0.505 503 L N 0.581 121.879 121.223 0.126 0.000 2.371 503 L HA 0.280 4.620 4.340 0.000 0.000 0.272 503 L C 1.407 178.289 176.870 0.019 0.000 1.124 503 L CA -0.749 54.137 54.840 0.076 0.000 0.816 503 L CB 0.607 42.724 42.059 0.096 0.000 1.129 503 L HN 0.564 nan 8.230 nan 0.000 0.448 504 N N 1.400 120.087 118.700 -0.022 0.000 2.354 504 N HA -0.010 4.730 4.740 0.000 0.000 0.246 504 N C 0.880 176.338 175.510 -0.086 0.000 1.285 504 N CA -0.730 52.269 53.050 -0.086 0.000 0.925 504 N CB 1.435 39.849 38.487 -0.120 0.000 1.174 504 N HN 0.393 nan 8.380 nan 0.000 0.478 505 V N 0.967 120.807 119.914 -0.124 0.000 2.380 505 V HA -0.279 3.842 4.120 0.000 0.000 0.251 505 V C 2.405 178.469 176.094 -0.049 0.000 1.063 505 V CA 2.558 64.797 62.300 -0.100 0.000 1.055 505 V CB -1.154 30.609 31.823 -0.100 0.000 0.657 505 V HN 0.866 nan 8.190 nan 0.000 0.455 506 A N -0.867 121.934 122.820 -0.031 0.000 1.897 506 A HA -0.167 4.153 4.320 0.000 0.000 0.215 506 A C 2.029 179.605 177.584 -0.013 0.000 1.181 506 A CA 1.525 53.553 52.037 -0.014 0.000 0.620 506 A CB -0.492 18.506 19.000 -0.003 0.000 0.821 506 A HN 0.667 nan 8.150 nan 0.000 0.443 507 E N 0.007 120.199 120.200 -0.014 0.000 2.077 507 E HA -0.132 4.218 4.350 0.000 0.000 0.193 507 E C 2.262 178.867 176.600 0.008 0.000 0.989 507 E CA 1.006 57.404 56.400 -0.003 0.000 0.800 507 E CB -0.298 29.404 29.700 0.003 0.000 0.746 507 E HN 0.607 nan 8.360 nan 0.000 0.452 508 A N 0.823 123.648 122.820 0.008 0.000 1.933 508 A HA -0.160 4.161 4.320 0.000 0.000 0.218 508 A C 2.334 179.925 177.584 0.010 0.000 1.175 508 A CA 1.758 53.809 52.037 0.023 0.000 0.628 508 A CB -0.686 18.315 19.000 0.002 0.000 0.814 508 A HN 0.166 nan 8.150 nan 0.000 0.444 509 T N 0.348 114.897 114.554 -0.007 0.000 2.857 509 T HA -0.064 4.286 4.350 0.000 0.000 0.266 509 T C 1.617 176.312 174.700 -0.008 0.000 1.048 509 T CA 1.213 63.307 62.100 -0.010 0.000 1.139 509 T CB -0.296 68.565 68.868 -0.013 0.000 0.874 509 T HN 0.526 nan 8.240 nan 0.000 0.455 510 N N 1.190 119.884 118.700 -0.010 0.000 2.467 510 N HA 0.183 4.923 4.740 0.000 0.000 0.184 510 N C 0.598 176.089 175.510 -0.030 0.000 1.106 510 N CA -0.098 52.941 53.050 -0.018 0.000 0.892 510 N CB 0.147 38.624 38.487 -0.018 0.000 0.969 510 N HN 0.328 nan 8.380 nan 0.000 0.454 511 A N 2.815 125.623 122.820 -0.019 0.000 2.407 511 A HA 0.281 4.601 4.320 0.000 0.000 0.248 511 A C -1.945 175.605 177.584 -0.057 0.000 1.082 511 A CA -0.967 51.049 52.037 -0.035 0.000 0.785 511 A CB -0.045 18.967 19.000 0.020 0.000 1.020 511 A HN 0.015 nan 8.150 nan 0.000 0.489 512 P HA 0.262 nan 4.420 nan 0.000 0.272 512 P C -0.731 176.598 177.300 0.049 0.000 1.223 512 P CA 0.072 63.022 63.100 -0.250 0.000 0.784 512 P CB 0.660 31.869 31.700 -0.819 0.000 0.923 513 R N 1.115 121.752 120.500 0.228 0.000 2.778 513 R HA 0.699 5.039 4.340 0.000 0.000 0.277 513 R C -0.263 176.394 176.300 0.596 0.000 0.977 513 R CA -0.633 55.693 56.100 0.376 0.000 0.950 513 R CB 1.284 31.665 30.300 0.135 0.000 1.165 513 R HN 0.499 nan 8.270 nan 0.000 0.474 514 F N -1.118 119.017 119.950 0.307 0.000 2.640 514 F HA 0.708 5.236 4.527 0.000 0.000 0.324 514 F C -0.781 175.145 175.800 0.211 0.000 1.077 514 F CA -1.203 56.904 58.000 0.177 0.000 0.965 514 F CB 1.589 40.549 39.000 -0.066 0.000 1.351 514 F HN 0.578 nan 8.300 nan 0.000 0.487 515 H N -0.074 119.077 119.070 0.135 0.000 3.123 515 H HA 0.397 4.953 4.556 0.000 0.000 0.346 515 H C -2.341 173.070 175.328 0.138 0.000 1.138 515 H CA -0.532 55.536 56.048 0.033 0.000 1.273 515 H CB 1.254 31.016 29.762 0.000 0.000 1.926 515 H HN 0.932 nan 8.280 nan 0.000 0.524 516 H N 4.195 122.958 119.070 -0.511 0.000 2.840 516 H HA 0.185 4.741 4.556 0.000 0.000 0.340 516 H C -0.860 174.189 175.328 -0.464 0.000 1.004 516 H CA -0.435 55.401 56.048 -0.353 0.000 1.288 516 H CB 1.779 31.502 29.762 -0.064 0.000 1.607 516 H HN 0.894 nan 8.280 nan 0.000 0.522 517 Q N 3.952 123.634 119.800 -0.196 0.000 2.206 517 Q HA 0.144 4.484 4.340 0.000 0.000 0.265 517 Q C 0.505 176.729 176.000 0.374 0.000 0.866 517 Q CA -0.588 55.254 55.803 0.065 0.000 1.073 517 Q CB 0.550 29.362 28.738 0.123 0.000 1.165 517 Q HN 0.741 nan 8.270 nan 0.000 0.465 518 W N 0.523 122.006 121.300 0.305 0.000 0.649 518 W HA -0.343 4.317 4.660 0.000 0.000 0.221 518 W C -1.432 175.190 176.519 0.171 0.000 1.002 518 W CA 1.573 59.047 57.345 0.215 0.000 0.879 518 W CB -1.158 28.353 29.460 0.085 0.000 1.806 518 W HN 0.327 nan 8.180 nan 0.000 0.496 519 L N 1.695 122.909 121.223 -0.014 0.000 2.376 519 L HA 0.527 4.867 4.340 0.000 0.000 0.275 519 L C -1.917 174.916 176.870 -0.061 0.000 0.987 519 L CA -1.748 52.943 54.840 -0.249 0.000 0.828 519 L CB 1.129 42.862 42.059 -0.544 0.000 1.249 519 L HN -0.251 nan 8.230 nan 0.000 0.409 520 P HA 0.068 nan 4.420 nan 0.000 0.272 520 P C -0.704 176.516 177.300 -0.132 0.000 1.223 520 P CA -0.376 62.658 63.100 -0.111 0.000 0.784 520 P CB 0.534 32.190 31.700 -0.073 0.000 0.923 521 D N 2.475 122.816 120.400 -0.099 0.000 2.470 521 D HA 0.065 4.705 4.640 0.000 0.000 0.226 521 D C -0.447 175.814 176.300 -0.065 0.000 1.196 521 D CA 0.032 54.030 54.000 -0.002 0.000 0.979 521 D CB -0.507 40.316 40.800 0.038 0.000 1.059 521 D HN 0.410 nan 8.370 nan 0.000 0.515 522 E N 1.138 121.137 120.200 -0.336 0.000 2.363 522 E HA 0.301 4.651 4.350 0.000 0.000 0.281 522 E C -1.433 174.923 176.600 -0.407 0.000 0.953 522 E CA -1.104 55.158 56.400 -0.228 0.000 0.778 522 E CB 0.918 30.542 29.700 -0.126 0.000 1.220 522 E HN 0.066 nan 8.360 nan 0.000 0.431 523 L N 2.524 123.697 121.223 -0.083 0.000 2.288 523 L HA 0.365 4.706 4.340 0.000 0.000 0.283 523 L C -0.152 176.740 176.870 0.037 0.000 1.072 523 L CA -0.165 54.697 54.840 0.036 0.000 0.862 523 L CB 0.399 42.533 42.059 0.125 0.000 1.245 523 L HN 0.662 nan 8.230 nan 0.000 0.432 524 R N 4.364 124.902 120.500 0.064 0.000 2.389 524 R HA 0.600 4.940 4.340 0.000 0.000 0.295 524 R C -0.985 175.428 176.300 0.190 0.000 1.075 524 R CA -0.210 55.964 56.100 0.122 0.000 1.005 524 R CB 0.754 31.156 30.300 0.171 0.000 0.987 524 R HN 0.577 nan 8.270 nan 0.000 0.452 525 V N 0.037 120.056 119.914 0.175 0.000 3.040 525 V HA 0.571 4.692 4.120 0.000 0.000 0.312 525 V C -0.633 175.624 176.094 0.273 0.000 1.115 525 V CA -1.018 61.445 62.300 0.270 0.000 0.998 525 V CB 2.050 33.989 31.823 0.193 0.000 1.042 525 V HN 0.865 nan 8.190 nan 0.000 0.433 526 E N 0.671 121.088 120.200 0.362 0.000 2.302 526 E HA 0.467 4.817 4.350 0.000 0.000 0.255 526 E C -0.783 175.926 176.600 0.183 0.000 1.099 526 E CA -1.060 55.462 56.400 0.202 0.000 0.929 526 E CB 1.275 31.056 29.700 0.134 0.000 1.203 526 E HN 0.656 nan 8.360 nan 0.000 0.459 527 K N -0.255 120.191 120.400 0.078 0.000 2.258 527 K HA 0.291 4.612 4.320 0.000 0.000 0.264 527 K C 0.560 177.124 176.600 -0.060 0.000 1.007 527 K CA 0.680 56.990 56.287 0.039 0.000 0.941 527 K CB 0.647 33.155 32.500 0.014 0.000 0.966 527 K HN 0.788 nan 8.250 nan 0.000 0.480 528 G N 1.484 110.231 108.800 -0.088 0.000 2.421 528 G HA2 -0.178 3.782 3.960 0.000 0.000 0.188 528 G HA3 -0.178 3.782 3.960 0.000 0.000 0.188 528 G C -0.346 174.357 174.900 -0.328 0.000 1.001 528 G CA -0.740 44.214 45.100 -0.243 0.000 0.693 528 G HN 0.429 nan 8.290 nan 0.000 0.479 529 F N 2.101 122.058 119.950 0.012 0.000 2.379 529 F HA 0.696 5.223 4.527 0.000 0.000 0.332 529 F C 1.183 176.975 175.800 -0.013 0.000 1.096 529 F CA -0.121 57.876 58.000 -0.006 0.000 1.105 529 F CB 1.766 40.758 39.000 -0.014 0.000 1.189 529 F HN 0.042 nan 8.300 nan 0.000 0.515 530 S N 2.733 118.533 115.700 0.167 0.000 2.560 530 S HA 0.113 4.584 4.470 0.000 0.000 0.284 530 S C -1.612 173.031 174.600 0.071 0.000 1.327 530 S CA -1.120 57.129 58.200 0.081 0.000 1.055 530 S CB 0.879 64.110 63.200 0.051 0.000 0.868 530 S HN 0.350 nan 8.310 nan 0.000 0.506 531 P HA -0.053 nan 4.420 nan 0.000 0.218 531 P C 0.732 178.043 177.300 0.018 0.000 1.149 531 P CA 0.868 63.986 63.100 0.032 0.000 0.817 531 P CB 0.093 31.806 31.700 0.022 0.000 0.785 532 D N -1.302 119.106 120.400 0.014 0.000 2.117 532 D HA -0.105 4.535 4.640 0.000 0.000 0.197 532 D C 1.802 178.099 176.300 -0.004 0.000 0.987 532 D CA 1.442 55.445 54.000 0.004 0.000 0.829 532 D CB -0.863 39.939 40.800 0.003 0.000 0.961 532 D HN 0.153 nan 8.370 nan 0.000 0.460 533 T N 1.183 115.737 114.554 0.001 0.000 2.812 533 T HA 0.002 4.352 4.350 0.000 0.000 0.264 533 T C 2.214 176.884 174.700 -0.050 0.000 1.042 533 T CA 0.374 62.459 62.100 -0.024 0.000 1.140 533 T CB -0.126 68.738 68.868 -0.006 0.000 0.870 533 T HN 0.110 nan 8.240 nan 0.000 0.445 534 L N 0.497 121.704 121.223 -0.028 0.000 2.141 534 L HA -0.056 4.284 4.340 0.000 0.000 0.209 534 L C 2.583 179.432 176.870 -0.034 0.000 1.094 534 L CA 1.242 56.057 54.840 -0.043 0.000 0.763 534 L CB -0.477 41.579 42.059 -0.005 0.000 0.908 534 L HN 0.234 nan 8.230 nan 0.000 0.437 535 K N 0.248 120.637 120.400 -0.020 0.000 2.057 535 K HA -0.113 4.207 4.320 0.000 0.000 0.206 535 K C 2.120 178.706 176.600 -0.024 0.000 1.050 535 K CA 1.048 57.325 56.287 -0.016 0.000 0.935 535 K CB -0.128 32.366 32.500 -0.009 0.000 0.715 535 K HN 0.245 nan 8.250 nan 0.000 0.439 536 L N 0.925 122.129 121.223 -0.031 0.000 2.056 536 L HA -0.177 4.163 4.340 0.000 0.000 0.207 536 L C 2.337 179.179 176.870 -0.046 0.000 1.078 536 L CA 1.001 55.819 54.840 -0.036 0.000 0.749 536 L CB -0.392 41.644 42.059 -0.039 0.000 0.901 536 L HN 0.170 nan 8.230 nan 0.000 0.433 537 L N -0.494 120.690 121.223 -0.066 0.000 2.046 537 L HA -0.221 4.120 4.340 0.000 0.000 0.208 537 L C 2.525 179.366 176.870 -0.048 0.000 1.077 537 L CA 1.352 56.145 54.840 -0.078 0.000 0.747 537 L CB -0.434 41.551 42.059 -0.124 0.000 0.896 537 L HN 0.309 nan 8.230 nan 0.000 0.432 538 E N -0.088 120.090 120.200 -0.037 0.000 2.150 538 E HA -0.173 4.177 4.350 0.000 0.000 0.193 538 E C 2.244 178.835 176.600 -0.016 0.000 0.985 538 E CA 0.972 57.360 56.400 -0.021 0.000 0.814 538 E CB -0.106 29.585 29.700 -0.015 0.000 0.752 538 E HN 0.492 nan 8.360 nan 0.000 0.466 539 A N 1.477 124.285 122.820 -0.019 0.000 2.015 539 A HA -0.154 4.167 4.320 0.000 0.000 0.219 539 A C 1.826 179.401 177.584 -0.015 0.000 1.163 539 A CA 1.051 53.079 52.037 -0.015 0.000 0.646 539 A CB -0.138 18.853 19.000 -0.015 0.000 0.806 539 A HN 0.028 nan 8.150 nan 0.000 0.448 540 K N -1.645 118.743 120.400 -0.021 0.000 2.432 540 K HA 0.172 4.492 4.320 0.000 0.000 0.196 540 K C 1.075 177.668 176.600 -0.013 0.000 1.038 540 K CA 0.547 56.822 56.287 -0.020 0.000 0.986 540 K CB 0.014 32.496 32.500 -0.030 0.000 0.782 540 K HN 0.640 nan 8.250 nan 0.000 0.485 541 G N 0.832 109.627 108.800 -0.009 0.000 2.184 541 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 541 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 541 G C -0.247 174.659 174.900 0.010 0.000 0.995 541 G CA -0.502 44.599 45.100 0.000 0.000 0.651 541 G HN 0.098 nan 8.290 nan 0.000 0.511 542 Q N 0.484 120.288 119.800 0.005 0.000 2.327 542 Q HA 0.344 4.685 4.340 0.000 0.000 0.254 542 Q C 0.226 176.241 176.000 0.025 0.000 0.952 542 Q CA 0.213 56.032 55.803 0.026 0.000 0.884 542 Q CB 0.892 29.634 28.738 0.006 0.000 1.224 542 Q HN 0.420 nan 8.270 nan 0.000 0.422 543 K N 1.892 122.319 120.400 0.046 0.000 2.231 543 K HA 0.260 4.580 4.320 0.000 0.000 0.255 543 K C -0.533 176.076 176.600 0.015 0.000 1.108 543 K CA -0.298 56.003 56.287 0.024 0.000 0.997 543 K CB 0.590 33.104 32.500 0.024 0.000 1.549 543 K HN 0.279 nan 8.250 nan 0.000 0.419 544 V N 2.212 122.129 119.914 0.005 0.000 2.585 544 V HA 0.156 4.276 4.120 0.000 0.000 0.296 544 V C 0.301 176.401 176.094 0.011 0.000 1.035 544 V CA -0.134 62.166 62.300 0.001 0.000 1.084 544 V CB 0.954 32.768 31.823 -0.015 0.000 0.953 544 V HN 0.728 nan 8.190 nan 0.000 0.483 545 A N 5.908 128.740 122.820 0.021 0.000 2.411 545 A HA 0.666 4.986 4.320 0.000 0.000 0.285 545 A C -0.946 176.669 177.584 0.051 0.000 1.129 545 A CA -0.593 51.461 52.037 0.028 0.000 0.736 545 A CB 0.990 19.999 19.000 0.016 0.000 1.186 545 A HN 0.797 nan 8.150 nan 0.000 0.445 546 L N 2.846 124.102 121.223 0.054 0.000 2.361 546 L HA 0.468 4.808 4.340 0.000 0.000 0.278 546 L C 0.069 176.976 176.870 0.062 0.000 1.113 546 L CA 1.016 55.899 54.840 0.073 0.000 0.849 546 L CB -0.020 42.079 42.059 0.067 0.000 1.155 546 L HN 0.729 nan 8.230 nan 0.000 0.452 547 K N 2.922 123.365 120.400 0.073 0.000 2.263 547 K HA 0.399 4.719 4.320 0.000 0.000 0.249 547 K C -0.841 175.792 176.600 0.055 0.000 1.076 547 K CA -0.970 55.351 56.287 0.057 0.000 0.884 547 K CB 1.245 33.778 32.500 0.055 0.000 1.394 547 K HN 0.692 nan 8.250 nan 0.000 0.476 548 E N 0.587 120.812 120.200 0.042 0.000 2.422 548 E HA 0.240 4.590 4.350 0.000 0.000 0.260 548 E C -0.151 176.469 176.600 0.034 0.000 1.108 548 E CA -0.550 55.870 56.400 0.034 0.000 0.943 548 E CB 0.388 30.103 29.700 0.026 0.000 0.961 548 E HN 0.535 nan 8.360 nan 0.000 0.443 552 S N 0.056 115.744 115.700 -0.021 0.000 2.592 552 S HA 0.481 4.951 4.470 0.000 0.000 0.151 552 S C 0.105 174.712 174.600 0.012 0.000 1.280 552 S CA 0.327 58.528 58.200 0.002 0.000 1.187 552 S CB -0.390 62.819 63.200 0.015 0.000 1.471 552 S HN 1.593 nan 8.310 nan 0.000 0.409 553 T N 2.032 116.580 114.554 -0.009 0.000 2.919 553 T HA 0.525 4.875 4.350 0.000 0.000 0.302 553 T C -0.465 174.254 174.700 0.032 0.000 1.031 553 T CA -0.388 61.700 62.100 -0.020 0.000 1.127 553 T CB 0.943 69.782 68.868 -0.048 0.000 0.952 553 T HN 0.417 nan 8.240 nan 0.000 0.540 554 Q N 2.370 122.222 119.800 0.087 0.000 2.397 554 Q HA 0.455 4.795 4.340 0.000 0.000 0.260 554 Q C -1.044 175.029 176.000 0.122 0.000 1.002 554 Q CA -0.437 55.442 55.803 0.127 0.000 0.716 554 Q CB 2.041 30.900 28.738 0.202 0.000 1.258 554 Q HN 0.848 nan 8.270 nan 0.000 0.477 555 S N 2.042 117.772 115.700 0.050 0.000 2.599 555 S HA 0.810 5.280 4.470 0.000 0.000 0.294 555 S C 0.081 174.684 174.600 0.004 0.000 1.094 555 S CA -0.569 57.642 58.200 0.017 0.000 0.931 555 S CB 1.824 65.001 63.200 -0.039 0.000 1.093 555 S HN 0.457 nan 8.310 nan 0.000 0.488 559 G N 4.264 113.244 108.800 0.300 0.000 2.634 559 G HA2 0.492 4.452 3.960 0.000 0.000 0.255 559 G HA3 0.492 4.452 3.960 0.000 0.000 0.255 559 G C -0.712 174.322 174.900 0.224 0.000 1.205 559 G CA -0.551 44.757 45.100 0.347 0.000 0.884 559 G HN 0.555 nan 8.290 nan 0.000 0.549 560 P HA -0.087 nan 4.420 nan 0.000 0.218 560 P C 0.420 177.773 177.300 0.089 0.000 1.148 560 P CA 1.152 64.326 63.100 0.124 0.000 0.822 560 P CB 0.329 32.086 31.700 0.094 0.000 0.784 561 D N -1.363 119.090 120.400 0.088 0.000 2.339 561 D HA 0.187 4.828 4.640 0.000 0.000 0.217 561 D C 1.611 177.932 176.300 0.035 0.000 1.050 561 D CA 0.868 54.900 54.000 0.053 0.000 0.856 561 D CB -0.231 40.597 40.800 0.046 0.000 0.922 561 D HN 0.242 nan 8.370 nan 0.000 0.518 562 G N 0.896 109.725 108.800 0.048 0.000 2.175 562 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 562 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 562 G C 0.078 174.957 174.900 -0.034 0.000 0.982 562 G CA -0.065 45.045 45.100 0.016 0.000 0.641 562 G HN 0.370 nan 8.290 nan 0.000 0.527 563 E N 0.307 120.478 120.200 -0.049 0.000 2.408 563 E HA 0.607 4.957 4.350 0.000 0.000 0.259 563 E C 0.643 177.064 176.600 -0.298 0.000 1.110 563 E CA -0.051 56.233 56.400 -0.192 0.000 0.929 563 E CB 0.743 30.305 29.700 -0.230 0.000 0.971 563 E HN 0.423 nan 8.360 nan 0.000 0.438 564 L N 1.955 122.919 121.223 -0.431 0.000 2.317 564 L HA 0.473 4.814 4.340 0.000 0.000 0.281 564 L C -0.924 175.588 176.870 -0.596 0.000 1.024 564 L CA -0.962 53.657 54.840 -0.368 0.000 0.810 564 L CB 0.592 42.526 42.059 -0.208 0.000 1.240 564 L HN 0.529 nan 8.230 nan 0.000 0.427 565 Y N 0.628 120.894 120.300 -0.057 0.000 2.391 565 Y HA 0.720 5.270 4.550 0.000 0.000 0.341 565 Y C 0.489 176.352 175.900 -0.062 0.000 0.965 565 Y CA -0.733 57.334 58.100 -0.056 0.000 1.067 565 Y CB 2.376 40.797 38.460 -0.066 0.000 1.199 565 Y HN 0.577 nan 8.280 nan 0.000 0.450 566 G N 0.676 109.525 108.800 0.082 0.000 2.642 566 G HA2 0.837 4.797 3.960 0.000 0.000 0.293 566 G HA3 0.837 4.797 3.960 0.000 0.000 0.293 566 G C -1.834 173.086 174.900 0.034 0.000 1.341 566 G CA -1.010 44.113 45.100 0.038 0.000 0.916 566 G HN 0.821 nan 8.290 nan 0.000 0.474 567 A N 0.092 122.924 122.820 0.020 0.000 2.488 567 A HA 0.782 5.102 4.320 0.000 0.000 0.295 567 A C -0.416 177.179 177.584 0.018 0.000 1.045 567 A CA -0.436 51.610 52.037 0.016 0.000 0.703 567 A CB 1.546 20.549 19.000 0.004 0.000 1.271 567 A HN 0.909 nan 8.150 nan 0.000 0.400 568 S N 0.952 116.663 115.700 0.019 0.000 2.565 568 S HA 0.416 4.887 4.470 0.000 0.000 0.290 568 S C -0.420 174.189 174.600 0.015 0.000 1.150 568 S CA -0.456 57.758 58.200 0.024 0.000 1.058 568 S CB 1.124 64.338 63.200 0.023 0.000 1.032 568 S HN 0.757 nan 8.310 nan 0.000 0.510 569 D N 2.518 122.928 120.400 0.015 0.000 2.425 569 D HA 0.111 4.752 4.640 0.000 0.000 0.247 569 D C -1.301 175.001 176.300 0.004 0.000 1.147 569 D CA -1.544 52.460 54.000 0.007 0.000 0.879 569 D CB 1.276 42.079 40.800 0.006 0.000 1.179 569 D HN 0.182 nan 8.370 nan 0.000 0.456 570 P HA -0.065 nan 4.420 nan 0.000 0.223 570 P C 0.910 178.209 177.300 -0.001 0.000 1.151 570 P CA 0.630 63.729 63.100 -0.001 0.000 0.787 570 P CB 0.413 32.109 31.700 -0.006 0.000 0.788 571 R N 0.650 121.149 120.500 -0.001 0.000 2.189 571 R HA 0.021 4.361 4.340 0.000 0.000 0.223 571 R C 0.972 177.273 176.300 0.001 0.000 1.092 571 R CA 0.830 56.930 56.100 -0.001 0.000 0.989 571 R CB -0.338 29.960 30.300 -0.003 0.000 0.876 571 R HN 0.294 nan 8.270 nan 0.000 0.457 572 S N 0.442 116.144 115.700 0.004 0.000 2.456 572 S HA 0.457 4.928 4.470 0.000 0.000 0.316 572 S C 0.098 174.701 174.600 0.006 0.000 1.089 572 S CA -1.132 57.071 58.200 0.005 0.000 1.101 572 S CB 1.799 65.003 63.200 0.008 0.000 0.995 572 S HN 0.062 nan 8.310 nan 0.000 0.468 573 V N -0.629 119.288 119.914 0.005 0.000 2.904 573 V HA 0.528 4.648 4.120 0.000 0.000 0.305 573 V C 0.243 176.341 176.094 0.006 0.000 1.067 573 V CA -0.487 61.817 62.300 0.006 0.000 1.044 573 V CB 0.095 31.922 31.823 0.007 0.000 1.050 573 V HN 0.959 nan 8.190 nan 0.000 0.475 574 D N -0.015 120.389 120.400 0.006 0.000 3.076 574 D HA -0.150 4.490 4.640 0.000 0.000 0.218 574 D C 0.126 176.429 176.300 0.005 0.000 1.156 574 D CA 1.595 55.599 54.000 0.006 0.000 0.921 574 D CB -1.017 39.787 40.800 0.006 0.000 1.113 574 D HN 1.100 nan 8.370 nan 0.000 0.418 575 D N 0.367 120.771 120.400 0.008 0.000 2.506 575 D HA 0.672 5.313 4.640 0.000 0.000 0.272 575 D C 0.251 176.556 176.300 0.010 0.000 1.214 575 D CA -0.707 53.299 54.000 0.011 0.000 1.067 575 D CB 1.209 42.021 40.800 0.019 0.000 1.117 575 D HN 0.150 nan 8.370 nan 0.000 0.578 576 L N -2.056 119.174 121.223 0.012 0.000 2.643 576 L HA 0.442 4.782 4.340 0.000 0.000 0.256 576 L C -1.626 175.253 176.870 0.015 0.000 0.931 576 L CA -0.014 54.833 54.840 0.011 0.000 0.895 576 L CB 2.251 44.312 42.059 0.003 0.000 1.430 576 L HN 0.547 nan 8.230 nan 0.000 0.419 577 T N 3.438 118.002 114.554 0.017 0.000 2.809 577 T HA 0.958 5.308 4.350 0.000 0.000 0.284 577 T C -0.674 174.036 174.700 0.017 0.000 0.992 577 T CA 0.077 62.190 62.100 0.021 0.000 0.957 577 T CB 1.407 70.290 68.868 0.024 0.000 0.942 577 T HN 0.902 nan 8.240 nan 0.000 0.439 578 A N 2.293 125.124 122.820 0.019 0.000 2.593 578 A HA 1.058 5.378 4.320 0.000 0.000 0.290 578 A C -0.165 177.443 177.584 0.040 0.000 1.126 578 A CA -0.414 51.637 52.037 0.023 0.000 0.695 578 A CB 1.767 20.780 19.000 0.021 0.000 1.290 578 A HN 1.103 nan 8.150 nan 0.000 0.414 579 G N -1.539 107.296 108.800 0.058 0.000 2.664 579 G HA2 0.736 4.697 3.960 0.000 0.000 0.303 579 G HA3 0.736 4.697 3.960 0.000 0.000 0.303 579 G C -1.204 173.813 174.900 0.194 0.000 1.243 579 G CA 0.349 45.516 45.100 0.112 0.000 0.826 579 G HN 2.098 nan 8.290 nan 0.000 0.498 580 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 580 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 580 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758