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 2z8k_1_D DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ MDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSMSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQMVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAM GSTQSIMVGP 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 0.000 174.706 174.700 0.010 0.000 1.109 391 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 391 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 392 T N 1.007 115.617 114.554 0.093 0.000 2.956 392 T HA 0.640 4.991 4.350 0.000 0.000 0.312 392 T C -2.019 172.825 174.700 0.241 0.000 1.151 392 T CA -0.534 61.659 62.100 0.155 0.000 1.024 392 T CB 1.367 70.337 68.868 0.170 0.000 1.140 392 T HN 0.764 nan 8.240 nan 0.000 0.473 393 H N 2.517 121.655 119.070 0.114 0.000 2.572 393 H HA 0.714 5.270 4.556 0.000 0.000 0.359 393 H C -1.416 173.982 175.328 0.117 0.000 1.134 393 H CA -0.501 55.570 56.048 0.039 0.000 1.187 393 H CB 1.080 30.828 29.762 -0.023 0.000 1.597 393 H HN 0.687 nan 8.280 nan 0.000 0.524 394 Y N 0.454 120.257 120.300 -0.828 0.000 2.562 394 Y HA 0.747 5.297 4.550 0.000 0.000 0.345 394 Y C -1.441 174.146 175.900 -0.523 0.000 1.045 394 Y CA -1.085 56.739 58.100 -0.460 0.000 1.028 394 Y CB 1.327 39.645 38.460 -0.236 0.000 1.297 394 Y HN 0.542 nan 8.280 nan 0.000 0.463 395 S N 1.357 117.048 115.700 -0.015 0.000 2.542 395 S HA 0.846 5.316 4.470 0.000 0.000 0.293 395 S C -1.365 173.276 174.600 0.068 0.000 1.089 395 S CA -0.792 57.414 58.200 0.010 0.000 0.961 395 S CB 2.037 65.287 63.200 0.084 0.000 1.062 395 S HN 0.612 nan 8.310 nan 0.000 0.483 396 V N 2.079 122.022 119.914 0.048 0.000 2.808 396 V HA 0.640 4.761 4.120 0.000 0.000 0.308 396 V C -1.126 174.987 176.094 0.030 0.000 1.099 396 V CA -0.640 61.690 62.300 0.049 0.000 0.920 396 V CB 2.021 33.882 31.823 0.065 0.000 1.014 396 V HN 0.679 nan 8.190 nan 0.000 0.425 397 V N 3.592 123.522 119.914 0.026 0.000 2.623 397 V HA 0.494 4.614 4.120 0.000 0.000 0.304 397 V C -0.788 175.317 176.094 0.018 0.000 1.054 397 V CA -0.638 61.671 62.300 0.015 0.000 0.882 397 V CB 2.092 33.916 31.823 0.001 0.000 1.002 397 V HN 1.098 nan 8.190 nan 0.000 0.424 398 D N 3.565 123.978 120.400 0.022 0.000 2.478 398 D HA 0.265 4.905 4.640 0.000 0.000 0.263 398 D C 1.109 177.409 176.300 0.000 0.000 1.153 398 D CA -0.730 53.290 54.000 0.034 0.000 1.038 398 D CB 0.845 41.674 40.800 0.048 0.000 1.120 398 D HN 0.519 nan 8.370 nan 0.000 0.564 399 K N -0.761 119.642 120.400 0.004 0.000 2.280 399 K HA -0.152 4.168 4.320 0.000 0.000 0.202 399 K C 0.202 176.790 176.600 -0.019 0.000 1.047 399 K CA 1.208 57.472 56.287 -0.038 0.000 0.942 399 K CB -0.203 32.288 32.500 -0.014 0.000 0.739 399 K HN 0.242 nan 8.250 nan 0.000 0.457 400 D N 0.180 120.581 120.400 0.002 0.000 2.349 400 D HA 0.052 4.692 4.640 0.000 0.000 0.215 400 D C 1.016 177.318 176.300 0.003 0.000 1.016 400 D CA 1.016 55.018 54.000 0.003 0.000 0.870 400 D CB 0.807 41.613 40.800 0.011 0.000 0.917 400 D HN 0.563 nan 8.370 nan 0.000 0.524 401 G N 1.016 109.816 108.800 0.001 0.000 2.176 401 G HA2 -0.239 3.722 3.960 0.000 0.000 0.232 401 G HA3 -0.239 3.722 3.960 0.000 0.000 0.232 401 G C 0.232 175.140 174.900 0.014 0.000 0.986 401 G CA -0.474 44.630 45.100 0.007 0.000 0.643 401 G HN 0.180 nan 8.290 nan 0.000 0.522 402 N N 1.045 119.753 118.700 0.013 0.000 2.508 402 N HA 0.563 5.303 4.740 0.000 0.000 0.264 402 N C 0.249 175.769 175.510 0.015 0.000 1.216 402 N CA 1.013 54.072 53.050 0.015 0.000 0.943 402 N CB 1.476 39.971 38.487 0.014 0.000 1.113 402 N HN 0.909 nan 8.380 nan 0.000 0.447 403 A N 1.193 124.022 122.820 0.015 0.000 2.414 403 A HA 0.704 5.024 4.320 0.000 0.000 0.306 403 A C -0.875 176.712 177.584 0.005 0.000 1.054 403 A CA -0.582 51.463 52.037 0.014 0.000 0.724 403 A CB 1.343 20.354 19.000 0.018 0.000 1.267 403 A HN 0.348 nan 8.150 nan 0.000 0.418 404 V N 0.495 120.409 119.914 -0.000 0.000 2.808 404 V HA 0.776 4.896 4.120 0.000 0.000 0.308 404 V C -0.083 175.978 176.094 -0.054 0.000 1.099 404 V CA -0.230 62.055 62.300 -0.025 0.000 0.920 404 V CB 1.818 33.628 31.823 -0.022 0.000 1.014 404 V HN 1.517 nan 8.190 nan 0.000 0.425 405 A N 4.022 126.794 122.820 -0.080 0.000 2.335 405 A HA 0.897 5.218 4.320 0.000 0.000 0.304 405 A C -1.143 176.302 177.584 -0.232 0.000 1.118 405 A CA -0.539 51.446 52.037 -0.087 0.000 0.757 405 A CB 1.615 20.666 19.000 0.085 0.000 1.188 405 A HN 0.736 nan 8.150 nan 0.000 0.460 406 V N 2.264 121.793 119.914 -0.642 0.000 2.531 406 V HA 0.626 4.747 4.120 0.000 0.000 0.301 406 V C -0.240 175.468 176.094 -0.643 0.000 1.034 406 V CA -0.342 61.516 62.300 -0.737 0.000 0.865 406 V CB 2.028 33.097 31.823 -1.256 0.000 0.995 406 V HN 0.896 nan 8.190 nan 0.000 0.424 407 T N 5.667 120.117 114.554 -0.173 0.000 2.815 407 T HA 0.645 4.995 4.350 0.000 0.000 0.289 407 T C -0.882 173.894 174.700 0.126 0.000 1.000 407 T CA -0.389 61.748 62.100 0.062 0.000 0.958 407 T CB 0.636 69.596 68.868 0.154 0.000 0.944 407 T HN 0.715 nan 8.240 nan 0.000 0.442 408 Y N 0.019 120.298 120.300 -0.035 0.000 2.638 408 Y HA 0.893 5.443 4.550 0.000 0.000 0.339 408 Y C -0.503 175.400 175.900 0.005 0.000 1.084 408 Y CA -1.126 56.968 58.100 -0.010 0.000 1.068 408 Y CB 2.196 40.660 38.460 0.006 0.000 1.294 408 Y HN 0.582 nan 8.280 nan 0.000 0.480 409 T N 0.619 115.124 114.554 -0.082 0.000 2.733 409 T HA 0.327 4.677 4.350 0.000 0.000 0.312 409 T C -1.024 173.594 174.700 -0.137 0.000 1.590 409 T CA -0.725 61.285 62.100 -0.150 0.000 1.005 409 T CB 1.585 70.424 68.868 -0.048 0.000 1.528 409 T HN 0.831 nan 8.240 nan 0.000 0.496 410 L N 2.116 123.272 121.223 -0.111 0.000 2.766 410 L HA 0.362 4.702 4.340 0.000 0.000 0.242 410 L C 1.207 178.069 176.870 -0.014 0.000 1.136 410 L CA 0.243 55.046 54.840 -0.060 0.000 0.933 410 L CB -0.073 41.953 42.059 -0.056 0.000 1.241 410 L HN 0.863 nan 8.230 nan 0.000 0.522 411 N N -0.058 118.639 118.700 -0.005 0.000 3.181 411 N HA -0.208 4.532 4.740 0.000 0.000 0.233 411 N C 0.481 176.036 175.510 0.075 0.000 0.511 411 N CA 1.996 55.080 53.050 0.056 0.000 2.050 411 N CB -1.122 37.408 38.487 0.072 0.000 1.686 411 N HN 0.268 nan 8.380 nan 0.000 0.335 412 T N -1.080 113.517 114.554 0.072 0.000 2.726 412 T HA 0.488 4.838 4.350 0.000 0.000 0.294 412 T C 0.221 174.923 174.700 0.004 0.000 1.013 412 T CA 0.568 62.703 62.100 0.059 0.000 0.996 412 T CB 0.228 69.117 68.868 0.035 0.000 1.016 412 T HN 0.500 nan 8.240 nan 0.000 0.529 413 T N 2.425 116.965 114.554 -0.024 0.000 2.792 413 T HA 0.195 4.545 4.350 0.000 0.000 0.286 413 T C -0.011 174.661 174.700 -0.046 0.000 0.970 413 T CA 0.252 62.257 62.100 -0.159 0.000 1.187 413 T CB -1.044 67.729 68.868 -0.158 0.000 0.915 413 T HN 0.640 nan 8.240 nan 0.000 0.529 414 F N 0.662 120.605 119.950 -0.011 0.000 2.794 414 F HA -0.237 4.290 4.527 0.000 0.000 0.335 414 F C 1.613 177.405 175.800 -0.015 0.000 0.653 414 F CA 1.227 59.218 58.000 -0.016 0.000 1.266 414 F CB -2.257 36.737 39.000 -0.010 0.000 1.666 414 F HN 1.145 nan 8.300 nan 0.000 0.314 415 G N 0.551 109.413 108.800 0.104 0.000 2.611 415 G HA2 -0.410 3.550 3.960 0.000 0.000 0.301 415 G HA3 -0.410 3.550 3.960 0.000 0.000 0.301 415 G C 1.044 175.993 174.900 0.082 0.000 1.233 415 G CA 1.717 46.858 45.100 0.070 0.000 0.993 415 G HN 1.219 nan 8.290 nan 0.000 0.553 416 T N -1.149 113.441 114.554 0.061 0.000 3.035 416 T HA 0.352 4.702 4.350 0.000 0.000 0.268 416 T C 2.667 177.396 174.700 0.048 0.000 1.109 416 T CA 1.897 64.025 62.100 0.046 0.000 1.119 416 T CB -0.226 68.662 68.868 0.033 0.000 0.900 416 T HN 2.801 nan 8.240 nan 0.000 0.503 417 G N 1.292 110.132 108.800 0.068 0.000 2.159 417 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 417 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 417 G C -0.006 174.896 174.900 0.002 0.000 0.977 417 G CA 0.099 45.219 45.100 0.035 0.000 0.652 417 G HN 0.677 nan 8.290 nan 0.000 0.531 418 I N 1.170 121.750 120.570 0.016 0.000 2.315 418 I HA 0.427 4.597 4.170 0.000 0.000 0.291 418 I C 0.657 176.780 176.117 0.010 0.000 1.006 418 I CA -1.046 60.258 61.300 0.007 0.000 1.265 418 I CB 1.685 39.692 38.000 0.011 0.000 1.387 418 I HN -0.126 nan 8.210 nan 0.000 0.475 419 V N 5.724 125.639 119.914 0.002 0.000 2.607 419 V HA 0.324 4.444 4.120 0.000 0.000 0.289 419 V C 0.740 176.838 176.094 0.007 0.000 1.053 419 V CA -0.611 61.692 62.300 0.005 0.000 0.996 419 V CB 1.577 33.399 31.823 -0.002 0.000 0.995 419 V HN 0.856 nan 8.190 nan 0.000 0.476 420 A N 4.853 127.679 122.820 0.011 0.000 2.544 420 A HA 0.587 4.908 4.320 0.000 0.000 0.301 420 A C 1.227 178.816 177.584 0.008 0.000 1.368 420 A CA 0.491 52.534 52.037 0.011 0.000 1.045 420 A CB -1.035 17.974 19.000 0.014 0.000 1.129 420 A HN 1.771 nan 8.150 nan 0.000 0.540 421 G N 1.973 110.776 108.800 0.005 0.000 2.634 421 G HA2 -0.293 3.667 3.960 0.000 0.000 0.309 421 G HA3 -0.293 3.667 3.960 0.000 0.000 0.309 421 G C 0.499 175.400 174.900 0.003 0.000 1.265 421 G CA 0.538 45.640 45.100 0.004 0.000 0.998 421 G HN 0.670 nan 8.290 nan 0.000 0.551 422 E N 1.369 121.571 120.200 0.003 0.000 2.394 422 E HA 0.197 4.547 4.350 0.000 0.000 0.191 422 E C 2.311 178.913 176.600 0.005 0.000 1.044 422 E CA 0.889 57.291 56.400 0.003 0.000 0.939 422 E CB 0.216 29.917 29.700 0.002 0.000 1.089 422 E HN 0.590 nan 8.360 nan 0.000 0.456 423 S N -0.789 114.915 115.700 0.007 0.000 2.470 423 S HA 0.085 4.555 4.470 0.000 0.000 0.225 423 S C 1.726 176.332 174.600 0.011 0.000 1.006 423 S CA 0.623 58.829 58.200 0.010 0.000 0.934 423 S CB 0.030 63.237 63.200 0.012 0.000 0.778 423 S HN 0.267 nan 8.310 nan 0.000 0.517 424 G N 1.042 109.847 108.800 0.009 0.000 2.148 424 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 424 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 424 G C -0.050 174.859 174.900 0.016 0.000 0.981 424 G CA 0.398 45.503 45.100 0.010 0.000 0.670 424 G HN 0.617 nan 8.290 nan 0.000 0.528 425 I N 1.053 121.633 120.570 0.017 0.000 2.321 425 I HA 0.387 4.557 4.170 0.000 0.000 0.291 425 I C 0.908 177.039 176.117 0.023 0.000 0.998 425 I CA -0.902 60.411 61.300 0.022 0.000 1.227 425 I CB 1.262 39.275 38.000 0.021 0.000 1.368 425 I HN -0.044 nan 8.210 nan 0.000 0.466 426 L N 6.914 128.157 121.223 0.032 0.000 2.416 426 L HA 0.246 4.586 4.340 0.000 0.000 0.272 426 L C -0.214 176.674 176.870 0.031 0.000 1.161 426 L CA -0.162 54.703 54.840 0.041 0.000 0.845 426 L CB 0.519 42.624 42.059 0.078 0.000 1.119 426 L HN 0.431 nan 8.230 nan 0.000 0.464 427 L N 3.300 124.541 121.223 0.031 0.000 2.289 427 L HA 0.255 4.596 4.340 0.000 0.000 0.285 427 L C 0.243 177.130 176.870 0.029 0.000 1.049 427 L CA -0.711 54.145 54.840 0.027 0.000 0.804 427 L CB 1.326 43.400 42.059 0.025 0.000 1.195 427 L HN 0.683 nan 8.230 nan 0.000 0.428 428 N N 1.304 120.016 118.700 0.021 0.000 2.371 428 N HA 0.008 4.748 4.740 0.000 0.000 0.243 428 N C -0.187 175.340 175.510 0.028 0.000 1.287 428 N CA -0.428 52.633 53.050 0.018 0.000 0.911 428 N CB 0.299 38.792 38.487 0.009 0.000 1.142 428 N HN 0.613 nan 8.380 nan 0.000 0.451 429 N N -0.874 117.844 118.700 0.029 0.000 2.553 429 N HA 0.090 4.830 4.740 0.000 0.000 0.298 429 N C -0.016 175.515 175.510 0.035 0.000 1.596 429 N CA -0.391 52.679 53.050 0.034 0.000 0.910 429 N CB 0.848 39.352 38.487 0.030 0.000 1.336 429 N HN 0.612 nan 8.380 nan 0.000 0.497 430 Q N 0.138 119.955 119.800 0.028 0.000 2.364 430 Q HA 0.171 4.511 4.340 0.000 0.000 0.207 430 Q C 1.432 177.431 176.000 -0.000 0.000 0.970 430 Q CA 1.122 56.929 55.803 0.007 0.000 0.888 430 Q CB -0.055 28.672 28.738 -0.017 0.000 0.951 430 Q HN 0.371 nan 8.270 nan 0.000 0.469 431 M N -0.383 119.258 119.600 0.068 0.000 2.446 431 M HA -0.149 4.331 4.480 0.000 0.000 0.263 431 M C 1.093 177.499 176.300 0.178 0.000 1.066 431 M CA 1.189 56.598 55.300 0.181 0.000 1.087 431 M CB -0.739 31.985 32.600 0.206 0.000 1.406 431 M HN 0.193 nan 8.290 nan 0.000 0.459 432 D N 0.605 121.058 120.400 0.087 0.000 2.371 432 D HA -0.126 4.514 4.640 0.000 0.000 0.221 432 D C 1.101 177.443 176.300 0.070 0.000 0.986 432 D CA 0.719 54.761 54.000 0.070 0.000 0.899 432 D CB 0.154 40.960 40.800 0.010 0.000 0.902 432 D HN 0.167 nan 8.370 nan 0.000 0.530 433 D N -0.834 119.581 120.400 0.025 0.000 2.347 433 D HA -0.011 4.629 4.640 0.000 0.000 0.215 433 D C 0.200 176.479 176.300 -0.033 0.000 0.976 433 D CA 0.208 54.202 54.000 -0.010 0.000 0.884 433 D CB 0.033 40.781 40.800 -0.087 0.000 0.915 433 D HN 0.273 nan 8.370 nan 0.000 0.526 434 F N 0.367 120.348 119.950 0.051 0.000 2.399 434 F HA 0.092 4.619 4.527 0.000 0.000 0.313 434 F C 1.322 177.148 175.800 0.044 0.000 1.202 434 F CA -0.544 57.481 58.000 0.043 0.000 1.192 434 F CB 0.787 39.807 39.000 0.033 0.000 1.256 434 F HN -0.362 nan 8.300 nan 0.000 0.558 435 S N 1.010 116.886 115.700 0.294 0.000 2.430 435 S HA 0.444 4.914 4.470 0.000 0.000 0.289 435 S C 0.587 175.263 174.600 0.126 0.000 1.143 435 S CA -0.378 57.921 58.200 0.165 0.000 1.067 435 S CB 0.873 64.153 63.200 0.134 0.000 0.964 435 S HN 0.726 nan 8.310 nan 0.000 0.485 436 A N 4.962 127.840 122.820 0.096 0.000 2.014 436 A HA 0.250 4.570 4.320 0.000 0.000 0.218 436 A C 0.916 178.519 177.584 0.031 0.000 1.163 436 A CA 0.795 52.865 52.037 0.056 0.000 0.652 436 A CB -0.028 19.001 19.000 0.049 0.000 0.808 436 A HN 0.742 nan 8.150 nan 0.000 0.449 437 K N -0.547 119.877 120.400 0.039 0.000 2.570 437 K HA 0.366 4.686 4.320 0.000 0.000 0.256 437 K C -3.340 173.284 176.600 0.040 0.000 0.939 437 K CA -1.940 54.365 56.287 0.029 0.000 0.833 437 K CB 1.699 34.211 32.500 0.020 0.000 1.318 437 K HN -0.185 nan 8.250 nan 0.000 0.433 438 P HA 0.016 nan 4.420 nan 0.000 0.261 438 P C 0.409 177.737 177.300 0.047 0.000 1.183 438 P CA 1.436 64.565 63.100 0.049 0.000 0.761 438 P CB 0.568 32.293 31.700 0.042 0.000 0.785 439 G N 1.535 110.371 108.800 0.060 0.000 2.199 439 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 439 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 439 G C 0.045 174.963 174.900 0.030 0.000 0.982 439 G CA -0.065 45.064 45.100 0.048 0.000 0.632 439 G HN 0.533 nan 8.290 nan 0.000 0.529 440 V N 3.510 123.444 119.914 0.034 0.000 2.383 440 V HA 0.517 4.637 4.120 0.000 0.000 0.275 440 V C -1.089 175.024 176.094 0.033 0.000 1.036 440 V CA -1.417 60.897 62.300 0.023 0.000 0.889 440 V CB 1.524 33.359 31.823 0.020 0.000 0.985 440 V HN 0.273 nan 8.190 nan 0.000 0.459 441 P HA 0.177 nan 4.420 nan 0.000 0.272 441 P C -0.690 176.625 177.300 0.024 0.000 1.223 441 P CA -0.209 62.910 63.100 0.032 0.000 0.784 441 P CB 0.961 32.671 31.700 0.017 0.000 0.923 442 N N 0.838 119.558 118.700 0.034 0.000 2.593 442 N HA 0.003 4.743 4.740 0.000 0.000 0.304 442 N C 1.069 176.535 175.510 -0.074 0.000 1.296 442 N CA -0.674 52.374 53.050 -0.003 0.000 0.950 442 N CB -0.744 37.760 38.487 0.029 0.000 1.127 442 N HN 0.098 nan 8.380 nan 0.000 0.587 443 V N -0.659 119.133 119.914 -0.204 0.000 2.688 443 V HA -0.166 3.955 4.120 0.000 0.000 0.256 443 V C 0.519 176.367 176.094 -0.410 0.000 1.084 443 V CA 1.550 63.636 62.300 -0.357 0.000 1.103 443 V CB -1.062 30.445 31.823 -0.526 0.000 0.688 443 V HN 0.560 nan 8.190 nan 0.000 0.480 444 Y N -0.036 120.276 120.300 0.020 0.000 2.485 444 Y HA 0.502 5.052 4.550 0.000 0.000 0.260 444 Y C 1.774 177.699 175.900 0.040 0.000 1.173 444 Y CA -0.049 58.064 58.100 0.022 0.000 1.252 444 Y CB 0.052 38.523 38.460 0.018 0.000 1.123 444 Y HN 0.255 nan 8.280 nan 0.000 0.524 445 G N 0.475 109.344 108.800 0.115 0.000 2.143 445 G HA2 -0.287 3.674 3.960 0.000 0.000 0.249 445 G HA3 -0.287 3.674 3.960 0.000 0.000 0.249 445 G C -0.004 174.968 174.900 0.119 0.000 0.981 445 G CA 0.002 45.157 45.100 0.093 0.000 0.665 445 G HN 0.274 nan 8.290 nan 0.000 0.528 446 L N 0.371 121.688 121.223 0.156 0.000 2.375 446 L HA 0.690 5.031 4.340 0.000 0.000 0.271 446 L C 1.028 177.983 176.870 0.140 0.000 1.107 446 L CA -0.840 54.100 54.840 0.168 0.000 0.806 446 L CB 1.476 43.643 42.059 0.181 0.000 1.146 446 L HN 0.269 nan 8.230 nan 0.000 0.447 447 V N -0.779 119.235 119.914 0.166 0.000 3.126 447 V HA 1.078 5.199 4.120 0.000 0.000 0.314 447 V C -0.114 176.076 176.094 0.159 0.000 1.138 447 V CA -0.246 62.143 62.300 0.149 0.000 1.034 447 V CB 1.573 33.483 31.823 0.146 0.000 1.075 447 V HN 0.847 nan 8.190 nan 0.000 0.442 448 G N -0.875 108.005 108.800 0.134 0.000 2.706 448 G HA2 0.851 4.811 3.960 0.000 0.000 0.307 448 G HA3 0.851 4.811 3.960 0.000 0.000 0.307 448 G C -0.413 174.549 174.900 0.103 0.000 1.307 448 G CA 0.030 45.204 45.100 0.123 0.000 0.790 448 G HN 1.484 nan 8.290 nan 0.000 0.503 449 G N -1.296 107.557 108.800 0.089 0.000 3.321 449 G HA2 0.437 4.397 3.960 0.000 0.000 0.169 449 G HA3 0.437 4.397 3.960 0.000 0.000 0.169 449 G C -0.044 174.892 174.900 0.061 0.000 1.153 449 G CA 0.717 45.859 45.100 0.070 0.000 1.007 449 G HN 0.365 nan 8.290 nan 0.000 0.668 450 D N 0.784 121.213 120.400 0.048 0.000 2.117 450 D HA 0.017 4.657 4.640 0.000 0.000 0.198 450 D C 2.696 179.027 176.300 0.050 0.000 0.982 450 D CA 1.513 55.536 54.000 0.039 0.000 0.828 450 D CB -0.515 40.303 40.800 0.029 0.000 0.967 450 D HN 0.338 nan 8.370 nan 0.000 0.464 451 A N 0.788 123.641 122.820 0.055 0.000 1.892 451 A HA -0.214 4.106 4.320 0.000 0.000 0.218 451 A C 1.823 179.467 177.584 0.100 0.000 1.188 451 A CA 1.566 53.641 52.037 0.063 0.000 0.631 451 A CB -0.659 18.372 19.000 0.051 0.000 0.822 451 A HN 0.291 nan 8.150 nan 0.000 0.447 452 N N -0.458 118.316 118.700 0.124 0.000 2.321 452 N HA 0.367 5.108 4.740 0.000 0.000 0.242 452 N C 0.120 175.797 175.510 0.279 0.000 1.141 452 N CA 0.153 53.328 53.050 0.208 0.000 0.864 452 N CB -0.027 38.559 38.487 0.165 0.000 1.100 452 N HN 0.454 nan 8.380 nan 0.000 0.510 453 A N 0.462 123.367 122.820 0.141 0.000 2.386 453 A HA 0.300 4.620 4.320 0.000 0.000 0.248 453 A C 0.508 177.983 177.584 -0.182 0.000 1.082 453 A CA -0.267 51.790 52.037 0.033 0.000 0.789 453 A CB 0.660 19.655 19.000 -0.010 0.000 1.025 453 A HN 0.091 nan 8.150 nan 0.000 0.490 454 V N 1.095 120.746 119.914 -0.440 0.000 2.763 454 V HA 0.473 4.593 4.120 0.000 0.000 0.306 454 V C 1.023 176.770 176.094 -0.579 0.000 1.059 454 V CA 1.103 62.779 62.300 -1.041 0.000 1.138 454 V CB 0.601 32.039 31.823 -0.643 0.000 0.940 454 V HN 1.268 nan 8.190 nan 0.000 0.489 455 G N 4.877 113.327 108.800 -0.583 0.000 2.720 455 G HA2 0.635 4.596 3.960 0.000 0.000 0.295 455 G HA3 0.635 4.596 3.960 0.000 0.000 0.295 455 G C -3.178 171.631 174.900 -0.151 0.000 1.437 455 G CA -1.032 43.923 45.100 -0.241 0.000 0.886 455 G HN 0.546 nan 8.290 nan 0.000 0.509 456 P HA 0.106 nan 4.420 nan 0.000 0.268 456 P C 0.024 177.332 177.300 0.014 0.000 1.204 456 P CA 0.138 63.223 63.100 -0.026 0.000 0.768 456 P CB 0.753 32.442 31.700 -0.019 0.000 0.842 457 N N -1.183 117.543 118.700 0.043 0.000 2.863 457 N HA -0.184 4.556 4.740 0.000 0.000 0.245 457 N C 0.259 175.830 175.510 0.101 0.000 1.001 457 N CA 1.227 54.315 53.050 0.065 0.000 0.901 457 N CB -1.282 37.230 38.487 0.043 0.000 1.124 457 N HN 0.598 nan 8.380 nan 0.000 0.582 458 K N 1.236 121.724 120.400 0.147 0.000 2.218 458 K HA 0.260 4.580 4.320 0.000 0.000 0.276 458 K C 0.018 176.819 176.600 0.335 0.000 1.022 458 K CA -0.263 56.164 56.287 0.234 0.000 0.946 458 K CB 0.657 33.309 32.500 0.253 0.000 1.000 458 K HN 0.050 nan 8.250 nan 0.000 0.468 459 R N 4.481 125.094 120.500 0.188 0.000 2.202 459 R HA 0.220 4.560 4.340 0.000 0.000 0.334 459 R C -2.104 174.120 176.300 -0.127 0.000 1.036 459 R CA -1.775 54.352 56.100 0.045 0.000 0.878 459 R CB 0.737 31.047 30.300 0.016 0.000 1.067 459 R HN 0.516 nan 8.270 nan 0.000 0.457 460 P HA -0.055 nan 4.420 nan 0.000 0.268 460 P C -0.414 176.642 177.300 -0.408 0.000 1.205 460 P CA -0.475 61.975 63.100 -1.084 0.000 0.771 460 P CB 0.719 31.553 31.700 -1.444 0.000 0.858 461 L N 2.421 123.490 121.223 -0.257 0.000 2.525 461 L HA 0.151 4.491 4.340 0.000 0.000 0.278 461 L C 0.482 177.294 176.870 -0.097 0.000 1.218 461 L CA 1.019 55.797 54.840 -0.103 0.000 0.878 461 L CB 0.066 42.109 42.059 -0.027 0.000 1.127 461 L HN 0.466 nan 8.230 nan 0.000 0.492 462 S N 2.069 117.729 115.700 -0.066 0.000 2.638 462 S HA 0.601 5.072 4.470 0.000 0.000 0.302 462 S C 0.479 175.051 174.600 -0.048 0.000 1.096 462 S CA -0.243 57.922 58.200 -0.059 0.000 0.953 462 S CB 1.823 64.989 63.200 -0.056 0.000 1.107 462 S HN 0.717 nan 8.310 nan 0.000 0.503 463 S N 1.442 117.103 115.700 -0.065 0.000 2.559 463 S HA 0.312 4.782 4.470 0.000 0.000 0.226 463 S C 0.281 174.836 174.600 -0.075 0.000 1.000 463 S CA -0.320 57.839 58.200 -0.068 0.000 0.948 463 S CB -0.091 63.052 63.200 -0.095 0.000 0.870 463 S HN 0.682 nan 8.310 nan 0.000 0.497 464 M N 2.198 121.757 119.600 -0.068 0.000 2.260 464 M HA 0.052 4.532 4.480 0.000 0.000 0.348 464 M C -0.284 175.984 176.300 -0.054 0.000 1.342 464 M CA 0.667 55.932 55.300 -0.057 0.000 1.040 464 M CB 0.165 32.747 32.600 -0.029 0.000 1.810 464 M HN -0.055 nan 8.290 nan 0.000 0.453 465 S N 4.324 119.980 115.700 -0.074 0.000 2.139 465 S HA 0.286 4.757 4.470 0.000 0.000 0.183 465 S C -2.379 172.155 174.600 -0.110 0.000 1.473 465 S CA -1.094 57.057 58.200 -0.082 0.000 1.263 465 S CB 0.091 63.237 63.200 -0.089 0.000 1.170 465 S HN 0.487 nan 8.310 nan 0.000 0.430 466 P HA 0.179 nan 4.420 nan 0.000 0.267 466 P C -0.533 176.739 177.300 -0.046 0.000 1.209 466 P CA 0.267 63.348 63.100 -0.031 0.000 0.763 466 P CB 0.645 32.379 31.700 0.057 0.000 0.816 467 T N 4.304 118.817 114.554 -0.069 0.000 2.893 467 T HA 0.552 4.902 4.350 0.000 0.000 0.293 467 T C -0.321 174.367 174.700 -0.019 0.000 1.027 467 T CA -0.403 61.670 62.100 -0.045 0.000 0.988 467 T CB 1.065 69.893 68.868 -0.066 0.000 1.043 467 T HN 0.213 nan 8.240 nan 0.000 0.461 468 I N 2.957 123.529 120.570 0.003 0.000 2.478 468 I HA 0.405 4.575 4.170 0.000 0.000 0.287 468 I C -0.492 175.657 176.117 0.053 0.000 1.042 468 I CA -0.809 60.506 61.300 0.025 0.000 1.067 468 I CB 1.832 39.848 38.000 0.027 0.000 1.233 468 I HN 0.350 nan 8.210 nan 0.000 0.431 469 V N 6.891 126.862 119.914 0.096 0.000 2.427 469 V HA 0.464 4.584 4.120 0.000 0.000 0.286 469 V C 0.148 176.380 176.094 0.229 0.000 1.034 469 V CA -0.702 61.702 62.300 0.174 0.000 0.893 469 V CB 2.293 34.290 31.823 0.291 0.000 0.982 469 V HN 0.420 nan 8.190 nan 0.000 0.452 470 V N 4.789 124.796 119.914 0.155 0.000 2.459 470 V HA 0.492 4.613 4.120 0.000 0.000 0.295 470 V C -0.071 176.048 176.094 0.043 0.000 1.029 470 V CA -0.766 61.605 62.300 0.119 0.000 0.874 470 V CB 1.708 33.567 31.823 0.060 0.000 0.985 470 V HN 0.868 nan 8.190 nan 0.000 0.438 471 K N 3.394 123.795 120.400 0.002 0.000 2.413 471 K HA 0.348 4.668 4.320 0.000 0.000 0.257 471 K C -0.590 175.942 176.600 -0.113 0.000 0.946 471 K CA -0.451 55.724 56.287 -0.186 0.000 0.823 471 K CB 0.880 33.056 32.500 -0.539 0.000 1.109 471 K HN 0.772 nan 8.250 nan 0.000 0.427 472 D N 3.601 123.937 120.400 -0.106 0.000 2.723 472 D HA -0.193 4.447 4.640 0.000 0.000 0.236 472 D C 0.654 176.934 176.300 -0.032 0.000 1.138 472 D CA 1.614 55.573 54.000 -0.068 0.000 0.676 472 D CB -1.205 39.551 40.800 -0.074 0.000 1.069 472 D HN 1.112 nan 8.370 nan 0.000 0.430 473 G N -0.611 108.177 108.800 -0.021 0.000 2.184 473 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 473 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 473 G C 0.265 175.175 174.900 0.016 0.000 0.975 473 G CA 0.970 46.069 45.100 -0.002 0.000 0.642 473 G HN 0.504 nan 8.290 nan 0.000 0.536 474 K N 0.675 121.091 120.400 0.027 0.000 2.259 474 K HA 0.529 4.849 4.320 0.000 0.000 0.252 474 K C 0.043 176.704 176.600 0.102 0.000 0.936 474 K CA -0.599 55.722 56.287 0.055 0.000 0.810 474 K CB 1.500 34.034 32.500 0.057 0.000 1.143 474 K HN 0.041 nan 8.250 nan 0.000 0.427 475 T N 1.699 116.313 114.554 0.101 0.000 2.905 475 T HA -0.087 4.263 4.350 0.000 0.000 0.299 475 T C 0.052 174.885 174.700 0.221 0.000 1.024 475 T CA 0.591 62.769 62.100 0.129 0.000 1.151 475 T CB 0.174 69.090 68.868 0.080 0.000 0.987 475 T HN 0.674 nan 8.240 nan 0.000 0.535 476 W N 4.328 125.636 121.300 0.014 0.000 3.638 476 W HA 0.508 5.168 4.660 0.001 0.000 0.226 476 W C -0.739 175.796 176.519 0.027 0.000 1.065 476 W CA -0.216 57.142 57.345 0.021 0.000 1.751 476 W CB 0.268 29.734 29.460 0.010 0.000 0.873 476 W HN 0.485 nan 8.180 nan 0.000 0.786 477 L N 1.632 122.818 121.223 -0.062 0.000 2.410 477 L HA 0.665 5.005 4.340 0.000 0.000 0.270 477 L C -1.523 175.295 176.870 -0.086 0.000 0.983 477 L CA -1.003 53.678 54.840 -0.265 0.000 0.822 477 L CB 1.948 43.749 42.059 -0.430 0.000 1.285 477 L HN -0.232 nan 8.230 nan 0.000 0.409 478 V N 4.262 124.129 119.914 -0.080 0.000 2.444 478 V HA 0.823 4.943 4.120 0.000 0.000 0.294 478 V C -0.046 176.042 176.094 -0.011 0.000 1.022 478 V CA -0.203 62.087 62.300 -0.017 0.000 0.850 478 V CB 1.367 33.197 31.823 0.012 0.000 0.992 478 V HN 0.923 nan 8.190 nan 0.000 0.426 479 T N 2.503 117.042 114.554 -0.025 0.000 2.731 479 T HA 0.905 5.256 4.350 0.000 0.000 0.300 479 T C -0.477 173.984 174.700 -0.399 0.000 1.283 479 T CA 0.230 62.272 62.100 -0.098 0.000 1.005 479 T CB 2.018 70.810 68.868 -0.127 0.000 1.420 479 T HN 1.385 nan 8.240 nan 0.000 0.503 480 G N 0.347 108.718 108.800 -0.716 0.000 2.313 480 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 480 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 480 G C -1.198 173.291 174.900 -0.685 0.000 1.356 480 G CA 0.448 44.858 45.100 -1.149 0.000 0.833 480 G HN 1.264 nan 8.290 nan 0.000 0.552 481 S N -0.320 115.161 115.700 -0.366 0.000 2.597 481 S HA 0.806 5.276 4.470 0.000 0.000 0.274 481 S C -3.103 171.461 174.600 -0.060 0.000 1.132 481 S CA -0.255 57.879 58.200 -0.111 0.000 0.835 481 S CB 2.125 65.257 63.200 -0.113 0.000 1.092 481 S HN 0.649 nan 8.310 nan 0.000 0.457 482 P HA 0.648 nan 4.420 nan 0.000 0.297 482 P C 0.384 177.624 177.300 -0.100 0.000 1.307 482 P CA 0.408 63.479 63.100 -0.048 0.000 0.773 482 P CB 0.924 32.612 31.700 -0.019 0.000 1.265 483 G N -2.812 105.902 108.800 -0.143 0.000 2.276 483 G HA2 0.195 4.155 3.960 0.000 0.000 0.177 483 G HA3 0.195 4.155 3.960 0.000 0.000 0.177 483 G C 0.606 175.305 174.900 -0.335 0.000 1.017 483 G CA 0.493 45.480 45.100 -0.188 0.000 0.750 483 G HN 0.859 nan 8.290 nan 0.000 0.506 484 G N 0.691 109.195 108.800 -0.494 0.000 2.660 484 G HA2 -0.159 3.801 3.960 0.000 0.000 0.321 484 G HA3 -0.159 3.801 3.960 0.000 0.000 0.321 484 G C 1.876 176.431 174.900 -0.576 0.000 1.246 484 G CA 2.715 47.215 45.100 -1.001 0.000 1.000 484 G HN 1.985 nan 8.290 nan 0.000 0.550 485 S N 0.167 115.577 115.700 -0.484 0.000 2.442 485 S HA -0.057 4.414 4.470 0.000 0.000 0.236 485 S C 2.075 176.603 174.600 -0.120 0.000 1.007 485 S CA 1.923 60.039 58.200 -0.141 0.000 0.965 485 S CB -0.107 63.131 63.200 0.063 0.000 0.773 485 S HN 0.669 nan 8.310 nan 0.000 0.504 486 R N 0.848 121.166 120.500 -0.303 0.000 2.307 486 R HA 0.417 4.757 4.340 0.000 0.000 0.199 486 R C 1.782 177.961 176.300 -0.202 0.000 1.000 486 R CA 0.404 56.258 56.100 -0.410 0.000 1.023 486 R CB -0.763 29.226 30.300 -0.519 0.000 0.908 486 R HN 0.496 nan 8.270 nan 0.000 0.473 487 I N 0.082 120.548 120.570 -0.172 0.000 2.208 487 I HA -0.298 3.873 4.170 0.000 0.000 0.245 487 I C 1.414 177.474 176.117 -0.096 0.000 1.097 487 I CA 1.043 62.262 61.300 -0.135 0.000 1.363 487 I CB -0.266 37.653 38.000 -0.136 0.000 1.051 487 I HN 0.078 nan 8.210 nan 0.000 0.413 488 I N 0.991 121.524 120.570 -0.062 0.000 2.163 488 I HA -0.288 3.882 4.170 0.000 0.000 0.243 488 I C 2.883 178.983 176.117 -0.029 0.000 1.085 488 I CA 2.450 63.729 61.300 -0.035 0.000 1.347 488 I CB -1.890 36.109 38.000 -0.001 0.000 1.044 488 I HN 0.403 nan 8.210 nan 0.000 0.408 489 T N -3.084 111.476 114.554 0.009 0.000 2.904 489 T HA -0.087 4.264 4.350 0.000 0.000 0.267 489 T C 1.868 176.519 174.700 -0.081 0.000 1.059 489 T CA 1.560 63.649 62.100 -0.018 0.000 1.137 489 T CB -0.814 68.115 68.868 0.101 0.000 0.879 489 T HN 0.191 nan 8.240 nan 0.000 0.467 490 T N 1.884 116.389 114.554 -0.081 0.000 2.737 490 T HA -0.021 4.329 4.350 0.000 0.000 0.265 490 T C 2.107 176.755 174.700 -0.086 0.000 1.038 490 T CA 1.281 63.329 62.100 -0.087 0.000 1.144 490 T CB -0.527 68.285 68.868 -0.093 0.000 0.866 490 T HN 0.245 nan 8.240 nan 0.000 0.434 491 V N 1.636 121.493 119.914 -0.095 0.000 2.427 491 V HA -0.081 4.039 4.120 0.000 0.000 0.248 491 V C 2.385 178.433 176.094 -0.076 0.000 1.051 491 V CA 1.166 63.406 62.300 -0.100 0.000 1.048 491 V CB -0.680 31.072 31.823 -0.118 0.000 0.666 491 V HN 0.340 nan 8.190 nan 0.000 0.456 492 L N 0.270 121.451 121.223 -0.069 0.000 2.012 492 L HA -0.258 4.082 4.340 0.000 0.000 0.210 492 L C 2.446 179.282 176.870 -0.056 0.000 1.073 492 L CA 2.072 56.877 54.840 -0.058 0.000 0.748 492 L CB -0.675 41.348 42.059 -0.061 0.000 0.891 492 L HN 0.333 nan 8.230 nan 0.000 0.431 493 Q N -1.553 118.207 119.800 -0.066 0.000 2.170 493 Q HA -0.187 4.154 4.340 0.000 0.000 0.203 493 Q C 2.141 178.137 176.000 -0.006 0.000 0.976 493 Q CA 1.636 57.421 55.803 -0.029 0.000 0.858 493 Q CB -0.182 28.532 28.738 -0.040 0.000 0.907 493 Q HN 0.480 nan 8.270 nan 0.000 0.433 494 M N -0.253 119.328 119.600 -0.032 0.000 2.117 494 M HA -0.135 4.346 4.480 0.000 0.000 0.262 494 M C 2.218 178.496 176.300 -0.037 0.000 1.065 494 M CA 1.191 56.469 55.300 -0.037 0.000 1.114 494 M CB -0.653 31.907 32.600 -0.067 0.000 1.361 494 M HN 0.108 nan 8.290 nan 0.000 0.408 495 V N -0.592 119.301 119.914 -0.034 0.000 2.307 495 V HA -0.189 3.931 4.120 0.000 0.000 0.245 495 V C 2.566 178.649 176.094 -0.018 0.000 1.045 495 V CA 1.272 63.568 62.300 -0.006 0.000 1.024 495 V CB -0.748 31.074 31.823 -0.002 0.000 0.651 495 V HN 0.193 nan 8.190 nan 0.000 0.449 496 V N 0.691 120.564 119.914 -0.068 0.000 2.343 496 V HA -0.285 3.835 4.120 0.000 0.000 0.247 496 V C 2.120 178.033 176.094 -0.302 0.000 1.051 496 V CA 2.428 64.615 62.300 -0.187 0.000 1.036 496 V CB -1.036 30.682 31.823 -0.174 0.000 0.654 496 V HN 0.633 nan 8.190 nan 0.000 0.451 497 N N -0.085 118.554 118.700 -0.102 0.000 2.149 497 N HA -0.164 4.576 4.740 0.000 0.000 0.188 497 N C 1.962 177.503 175.510 0.051 0.000 1.019 497 N CA 1.551 54.637 53.050 0.060 0.000 0.857 497 N CB -0.135 38.437 38.487 0.142 0.000 0.997 497 N HN 0.397 nan 8.380 nan 0.000 0.426 498 S N 0.619 116.339 115.700 0.034 0.000 2.362 498 S HA 0.047 4.518 4.470 0.000 0.000 0.221 498 S C 1.981 176.736 174.600 0.259 0.000 1.032 498 S CA 0.641 58.908 58.200 0.113 0.000 0.973 498 S CB -0.002 63.200 63.200 0.002 0.000 0.849 498 S HN 0.229 nan 8.310 nan 0.000 0.465 499 I N 1.508 122.184 120.570 0.176 0.000 2.296 499 I HA -0.085 4.086 4.170 0.000 0.000 0.242 499 I C 1.878 177.986 176.117 -0.016 0.000 1.087 499 I CA 1.017 62.378 61.300 0.103 0.000 1.393 499 I CB -0.218 37.812 38.000 0.049 0.000 1.093 499 I HN 0.151 nan 8.210 nan 0.000 0.421 500 D N 0.169 120.476 120.400 -0.156 0.000 2.137 500 D HA -0.111 4.529 4.640 0.000 0.000 0.202 500 D C 1.686 177.962 176.300 -0.040 0.000 0.970 500 D CA 1.471 55.347 54.000 -0.207 0.000 0.837 500 D CB 0.016 40.542 40.800 -0.456 0.000 0.981 500 D HN 0.334 nan 8.370 nan 0.000 0.475 501 Y N 0.053 120.395 120.300 0.070 0.000 2.457 501 Y HA 0.339 4.890 4.550 0.001 0.000 0.263 501 Y C 1.736 177.670 175.900 0.057 0.000 1.164 501 Y CA -0.499 57.636 58.100 0.059 0.000 1.274 501 Y CB -0.259 38.238 38.460 0.062 0.000 1.097 501 Y HN -0.072 nan 8.280 nan 0.000 0.523 502 G N 1.298 110.203 108.800 0.174 0.000 2.321 502 G HA2 -0.305 3.655 3.960 0.000 0.000 0.287 502 G HA3 -0.305 3.655 3.960 0.000 0.000 0.287 502 G C 0.015 174.988 174.900 0.122 0.000 1.018 502 G CA 0.160 45.345 45.100 0.143 0.000 0.855 502 G HN 0.323 nan 8.290 nan 0.000 0.507 503 L N 0.555 121.855 121.223 0.128 0.000 2.371 503 L HA 0.265 4.606 4.340 0.000 0.000 0.272 503 L C 1.398 178.282 176.870 0.023 0.000 1.124 503 L CA -0.680 54.207 54.840 0.078 0.000 0.816 503 L CB 0.563 42.680 42.059 0.097 0.000 1.129 503 L HN 0.560 nan 8.230 nan 0.000 0.448 504 N N 1.282 119.972 118.700 -0.016 0.000 2.399 504 N HA -0.003 4.737 4.740 0.000 0.000 0.250 504 N C 0.864 176.329 175.510 -0.075 0.000 1.272 504 N CA -0.735 52.269 53.050 -0.076 0.000 0.928 504 N CB 1.542 39.964 38.487 -0.109 0.000 1.158 504 N HN 0.396 nan 8.380 nan 0.000 0.463 505 V N 1.139 120.988 119.914 -0.110 0.000 2.453 505 V HA -0.286 3.835 4.120 0.000 0.000 0.252 505 V C 2.382 178.450 176.094 -0.043 0.000 1.068 505 V CA 2.561 64.806 62.300 -0.091 0.000 1.070 505 V CB -1.140 30.630 31.823 -0.089 0.000 0.664 505 V HN 0.871 nan 8.190 nan 0.000 0.461 506 A N -0.887 121.918 122.820 -0.025 0.000 1.897 506 A HA -0.165 4.155 4.320 0.000 0.000 0.215 506 A C 2.037 179.616 177.584 -0.009 0.000 1.181 506 A CA 1.525 53.556 52.037 -0.009 0.000 0.620 506 A CB -0.486 18.515 19.000 0.002 0.000 0.821 506 A HN 0.664 nan 8.150 nan 0.000 0.443 507 E N -0.014 120.180 120.200 -0.010 0.000 2.077 507 E HA -0.121 4.229 4.350 0.000 0.000 0.193 507 E C 2.271 178.878 176.600 0.011 0.000 0.989 507 E CA 0.982 57.382 56.400 0.000 0.000 0.800 507 E CB -0.297 29.407 29.700 0.007 0.000 0.746 507 E HN 0.601 nan 8.360 nan 0.000 0.452 508 A N 0.823 123.649 122.820 0.010 0.000 1.933 508 A HA -0.172 4.148 4.320 0.000 0.000 0.218 508 A C 2.332 179.922 177.584 0.010 0.000 1.175 508 A CA 1.814 53.864 52.037 0.022 0.000 0.628 508 A CB -0.710 18.288 19.000 -0.004 0.000 0.814 508 A HN 0.170 nan 8.150 nan 0.000 0.444 509 T N 0.330 114.880 114.554 -0.006 0.000 2.812 509 T HA -0.071 4.279 4.350 0.000 0.000 0.264 509 T C 1.680 176.377 174.700 -0.006 0.000 1.042 509 T CA 1.225 63.320 62.100 -0.008 0.000 1.140 509 T CB -0.317 68.546 68.868 -0.010 0.000 0.870 509 T HN 0.531 nan 8.240 nan 0.000 0.445 510 N N 1.299 119.994 118.700 -0.008 0.000 2.494 510 N HA 0.149 4.889 4.740 0.000 0.000 0.182 510 N C 0.668 176.161 175.510 -0.028 0.000 1.076 510 N CA -0.072 52.968 53.050 -0.016 0.000 0.908 510 N CB 0.059 38.536 38.487 -0.016 0.000 0.967 510 N HN 0.333 nan 8.380 nan 0.000 0.449 511 A N 2.868 125.678 122.820 -0.017 0.000 2.445 511 A HA 0.243 4.564 4.320 0.000 0.000 0.242 511 A C -1.914 175.638 177.584 -0.054 0.000 1.075 511 A CA -0.921 51.096 52.037 -0.032 0.000 0.777 511 A CB -0.076 18.939 19.000 0.025 0.000 1.013 511 A HN 0.030 nan 8.150 nan 0.000 0.493 512 P HA 0.268 nan 4.420 nan 0.000 0.272 512 P C -0.746 176.587 177.300 0.056 0.000 1.230 512 P CA 0.033 62.994 63.100 -0.233 0.000 0.788 512 P CB 0.668 31.904 31.700 -0.772 0.000 0.949 513 R N 1.060 121.698 120.500 0.230 0.000 2.711 513 R HA 0.685 5.025 4.340 0.000 0.000 0.284 513 R C -0.292 176.351 176.300 0.571 0.000 0.968 513 R CA -0.630 55.685 56.100 0.359 0.000 0.924 513 R CB 1.302 31.678 30.300 0.127 0.000 1.162 513 R HN 0.502 nan 8.270 nan 0.000 0.465 514 F N -1.007 119.126 119.950 0.305 0.000 2.620 514 F HA 0.703 5.230 4.527 0.000 0.000 0.320 514 F C -0.787 175.134 175.800 0.202 0.000 1.069 514 F CA -1.192 56.908 58.000 0.165 0.000 0.953 514 F CB 1.622 40.571 39.000 -0.086 0.000 1.322 514 F HN 0.572 nan 8.300 nan 0.000 0.479 515 H N 0.057 119.208 119.070 0.134 0.000 3.086 515 H HA 0.396 4.953 4.556 0.000 0.000 0.353 515 H C -2.322 173.084 175.328 0.130 0.000 1.134 515 H CA -0.540 55.528 56.048 0.032 0.000 1.248 515 H CB 1.264 31.023 29.762 -0.004 0.000 1.878 515 H HN 0.919 nan 8.280 nan 0.000 0.527 516 H N 4.221 123.005 119.070 -0.476 0.000 2.840 516 H HA 0.181 4.737 4.556 0.000 0.000 0.340 516 H C -0.823 174.231 175.328 -0.457 0.000 1.004 516 H CA -0.434 55.411 56.048 -0.337 0.000 1.288 516 H CB 1.742 31.470 29.762 -0.057 0.000 1.607 516 H HN 0.895 nan 8.280 nan 0.000 0.522 517 Q N 3.919 123.590 119.800 -0.215 0.000 2.186 517 Q HA 0.141 4.481 4.340 0.000 0.000 0.241 517 Q C 0.515 176.736 176.000 0.367 0.000 0.849 517 Q CA -0.582 55.251 55.803 0.050 0.000 1.053 517 Q CB 0.540 29.341 28.738 0.105 0.000 1.146 517 Q HN 0.742 nan 8.270 nan 0.000 0.475 518 W N 0.506 121.986 121.300 0.300 0.000 0.513 518 W HA -0.343 4.317 4.660 0.000 0.000 0.215 518 W C -1.419 175.200 176.519 0.166 0.000 0.928 518 W CA 1.604 59.075 57.345 0.210 0.000 0.473 518 W CB -1.144 28.365 29.460 0.082 0.000 1.889 518 W HN 0.326 nan 8.180 nan 0.000 0.736 519 L N 2.574 123.803 121.223 0.010 0.000 2.376 519 L HA 0.517 4.857 4.340 0.000 0.000 0.275 519 L C -1.639 175.203 176.870 -0.046 0.000 0.987 519 L CA -1.899 52.807 54.840 -0.223 0.000 0.828 519 L CB 1.181 42.944 42.059 -0.494 0.000 1.249 519 L HN -0.147 nan 8.230 nan 0.000 0.409 520 P HA 0.034 nan 4.420 nan 0.000 0.272 520 P C -0.680 176.548 177.300 -0.120 0.000 1.223 520 P CA -0.373 62.666 63.100 -0.102 0.000 0.784 520 P CB 0.928 32.588 31.700 -0.067 0.000 0.923 521 D N 1.879 122.224 120.400 -0.093 0.000 2.470 521 D HA 0.090 4.731 4.640 0.000 0.000 0.226 521 D C -0.227 176.038 176.300 -0.059 0.000 1.196 521 D CA 0.140 54.143 54.000 0.005 0.000 0.979 521 D CB -0.424 40.397 40.800 0.035 0.000 1.059 521 D HN 0.419 nan 8.370 nan 0.000 0.515 522 E N 1.263 121.272 120.200 -0.318 0.000 2.363 522 E HA 0.296 4.647 4.350 0.000 0.000 0.281 522 E C -1.432 174.918 176.600 -0.416 0.000 0.953 522 E CA -1.099 55.165 56.400 -0.226 0.000 0.778 522 E CB 0.891 30.516 29.700 -0.126 0.000 1.220 522 E HN 0.079 nan 8.360 nan 0.000 0.431 523 L N 2.529 123.692 121.223 -0.100 0.000 2.288 523 L HA 0.361 4.702 4.340 0.000 0.000 0.283 523 L C -0.120 176.764 176.870 0.023 0.000 1.072 523 L CA -0.150 54.699 54.840 0.016 0.000 0.862 523 L CB 0.375 42.496 42.059 0.103 0.000 1.245 523 L HN 0.657 nan 8.230 nan 0.000 0.432 524 R N 4.340 124.870 120.500 0.050 0.000 2.438 524 R HA 0.603 4.943 4.340 0.000 0.000 0.287 524 R C -1.003 175.404 176.300 0.177 0.000 1.077 524 R CA -0.193 55.975 56.100 0.113 0.000 1.034 524 R CB 0.767 31.167 30.300 0.167 0.000 0.993 524 R HN 0.572 nan 8.270 nan 0.000 0.459 525 V N -0.037 119.975 119.914 0.163 0.000 3.078 525 V HA 0.568 4.688 4.120 0.000 0.000 0.311 525 V C -0.699 175.554 176.094 0.265 0.000 1.138 525 V CA -1.034 61.418 62.300 0.252 0.000 1.007 525 V CB 2.053 33.975 31.823 0.166 0.000 1.045 525 V HN 0.871 nan 8.190 nan 0.000 0.432 526 E N 0.714 121.132 120.200 0.364 0.000 2.267 526 E HA 0.468 4.818 4.350 0.000 0.000 0.258 526 E C -0.764 175.956 176.600 0.200 0.000 1.074 526 E CA -1.057 55.470 56.400 0.212 0.000 0.915 526 E CB 1.336 31.123 29.700 0.146 0.000 1.186 526 E HN 0.655 nan 8.360 nan 0.000 0.439 527 K N -0.223 120.232 120.400 0.092 0.000 2.319 527 K HA 0.260 4.581 4.320 0.000 0.000 0.265 527 K C 0.603 177.179 176.600 -0.040 0.000 1.000 527 K CA 0.744 57.063 56.287 0.053 0.000 0.943 527 K CB 0.539 33.052 32.500 0.022 0.000 0.950 527 K HN 0.798 nan 8.250 nan 0.000 0.485 528 G N 1.328 110.087 108.800 -0.070 0.000 2.336 528 G HA2 -0.182 3.779 3.960 0.000 0.000 0.194 528 G HA3 -0.182 3.779 3.960 0.000 0.000 0.194 528 G C -0.340 174.366 174.900 -0.323 0.000 0.999 528 G CA -0.727 44.235 45.100 -0.230 0.000 0.669 528 G HN 0.424 nan 8.290 nan 0.000 0.482 529 F N 2.022 121.982 119.950 0.017 0.000 2.377 529 F HA 0.706 5.234 4.527 0.000 0.000 0.328 529 F C 1.157 176.951 175.800 -0.009 0.000 1.094 529 F CA -0.123 57.877 58.000 0.000 0.000 1.093 529 F CB 1.771 40.767 39.000 -0.007 0.000 1.214 529 F HN 0.045 nan 8.300 nan 0.000 0.518 530 S N 2.564 118.366 115.700 0.170 0.000 2.562 530 S HA 0.136 4.606 4.470 0.000 0.000 0.281 530 S C -1.637 173.007 174.600 0.073 0.000 1.333 530 S CA -1.144 57.106 58.200 0.084 0.000 1.052 530 S CB 0.909 64.141 63.200 0.052 0.000 0.884 530 S HN 0.348 nan 8.310 nan 0.000 0.506 531 P HA -0.056 nan 4.420 nan 0.000 0.218 531 P C 0.710 178.022 177.300 0.019 0.000 1.149 531 P CA 0.897 64.017 63.100 0.033 0.000 0.817 531 P CB 0.089 31.803 31.700 0.023 0.000 0.785 532 D N -1.288 119.122 120.400 0.016 0.000 2.117 532 D HA -0.104 4.536 4.640 0.000 0.000 0.197 532 D C 1.810 178.109 176.300 -0.002 0.000 0.987 532 D CA 1.449 55.452 54.000 0.005 0.000 0.829 532 D CB -0.899 39.903 40.800 0.004 0.000 0.961 532 D HN 0.155 nan 8.370 nan 0.000 0.460 533 T N 1.249 115.806 114.554 0.005 0.000 2.812 533 T HA -0.006 4.345 4.350 0.000 0.000 0.264 533 T C 2.238 176.912 174.700 -0.044 0.000 1.042 533 T CA 0.393 62.482 62.100 -0.018 0.000 1.140 533 T CB -0.176 68.694 68.868 0.002 0.000 0.870 533 T HN 0.105 nan 8.240 nan 0.000 0.445 534 L N 0.490 121.699 121.223 -0.024 0.000 2.131 534 L HA -0.078 4.263 4.340 0.000 0.000 0.210 534 L C 2.627 179.477 176.870 -0.033 0.000 1.092 534 L CA 1.268 56.083 54.840 -0.042 0.000 0.759 534 L CB -0.481 41.575 42.059 -0.005 0.000 0.903 534 L HN 0.226 nan 8.230 nan 0.000 0.435 535 K N 0.249 120.638 120.400 -0.019 0.000 2.025 535 K HA -0.134 4.186 4.320 0.000 0.000 0.207 535 K C 2.132 178.718 176.600 -0.024 0.000 1.049 535 K CA 1.144 57.422 56.287 -0.016 0.000 0.933 535 K CB -0.178 32.317 32.500 -0.008 0.000 0.714 535 K HN 0.232 nan 8.250 nan 0.000 0.438 536 L N 0.963 122.168 121.223 -0.030 0.000 2.046 536 L HA -0.205 4.136 4.340 0.000 0.000 0.208 536 L C 2.358 179.201 176.870 -0.045 0.000 1.077 536 L CA 1.075 55.894 54.840 -0.034 0.000 0.747 536 L CB -0.418 41.619 42.059 -0.037 0.000 0.896 536 L HN 0.186 nan 8.230 nan 0.000 0.432 537 L N -0.530 120.654 121.223 -0.065 0.000 2.046 537 L HA -0.229 4.111 4.340 0.000 0.000 0.208 537 L C 2.541 179.382 176.870 -0.049 0.000 1.077 537 L CA 1.385 56.178 54.840 -0.078 0.000 0.747 537 L CB -0.464 41.521 42.059 -0.124 0.000 0.896 537 L HN 0.307 nan 8.230 nan 0.000 0.432 538 E N -0.075 120.103 120.200 -0.038 0.000 2.150 538 E HA -0.180 4.170 4.350 0.000 0.000 0.193 538 E C 2.247 178.837 176.600 -0.017 0.000 0.985 538 E CA 0.993 57.380 56.400 -0.022 0.000 0.814 538 E CB -0.129 29.562 29.700 -0.016 0.000 0.752 538 E HN 0.497 nan 8.360 nan 0.000 0.466 539 A N 1.482 124.291 122.820 -0.019 0.000 2.015 539 A HA -0.157 4.164 4.320 0.000 0.000 0.219 539 A C 1.817 179.392 177.584 -0.015 0.000 1.163 539 A CA 1.062 53.090 52.037 -0.015 0.000 0.646 539 A CB -0.142 18.849 19.000 -0.015 0.000 0.806 539 A HN 0.032 nan 8.150 nan 0.000 0.448 540 K N -1.686 118.701 120.400 -0.021 0.000 2.418 540 K HA 0.184 4.504 4.320 0.000 0.000 0.195 540 K C 1.110 177.702 176.600 -0.014 0.000 1.035 540 K CA 0.550 56.825 56.287 -0.020 0.000 1.003 540 K CB 0.048 32.530 32.500 -0.030 0.000 0.793 540 K HN 0.628 nan 8.250 nan 0.000 0.494 541 G N 0.710 109.504 108.800 -0.010 0.000 2.192 541 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 541 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 541 G C -0.208 174.697 174.900 0.009 0.000 0.999 541 G CA -0.532 44.568 45.100 -0.000 0.000 0.659 541 G HN 0.097 nan 8.290 nan 0.000 0.503 542 Q N 0.627 120.429 119.800 0.004 0.000 2.332 542 Q HA 0.324 4.665 4.340 0.000 0.000 0.263 542 Q C 0.213 176.226 176.000 0.022 0.000 0.979 542 Q CA 0.334 56.151 55.803 0.024 0.000 0.885 542 Q CB 0.813 29.552 28.738 0.001 0.000 1.218 542 Q HN 0.420 nan 8.270 nan 0.000 0.405 543 K N 1.989 122.415 120.400 0.044 0.000 2.229 543 K HA 0.251 4.571 4.320 0.000 0.000 0.247 543 K C -0.554 176.052 176.600 0.010 0.000 1.117 543 K CA -0.307 55.993 56.287 0.022 0.000 1.036 543 K CB 0.573 33.086 32.500 0.022 0.000 1.654 543 K HN 0.294 nan 8.250 nan 0.000 0.405 544 V N 2.177 122.092 119.914 0.001 0.000 2.585 544 V HA 0.104 4.224 4.120 0.000 0.000 0.296 544 V C 0.366 176.463 176.094 0.006 0.000 1.035 544 V CA -0.098 62.199 62.300 -0.005 0.000 1.084 544 V CB 0.849 32.661 31.823 -0.019 0.000 0.953 544 V HN 0.704 nan 8.190 nan 0.000 0.483 545 A N 6.031 128.860 122.820 0.015 0.000 2.375 545 A HA 0.669 4.990 4.320 0.000 0.000 0.291 545 A C -0.920 176.693 177.584 0.048 0.000 1.160 545 A CA -0.597 51.454 52.037 0.024 0.000 0.747 545 A CB 0.983 19.991 19.000 0.013 0.000 1.170 545 A HN 0.802 nan 8.150 nan 0.000 0.458 546 L N 2.327 123.580 121.223 0.051 0.000 2.369 546 L HA 0.655 4.995 4.340 0.000 0.000 0.279 546 L C 0.017 176.923 176.870 0.061 0.000 1.108 546 L CA 0.559 55.441 54.840 0.071 0.000 0.852 546 L CB 0.271 42.369 42.059 0.066 0.000 1.169 546 L HN 0.688 nan 8.230 nan 0.000 0.452 547 K N 2.931 123.374 120.400 0.072 0.000 2.263 547 K HA 0.471 4.791 4.320 0.000 0.000 0.249 547 K C -0.900 175.733 176.600 0.055 0.000 1.076 547 K CA -0.541 55.780 56.287 0.056 0.000 0.884 547 K CB 0.970 33.502 32.500 0.054 0.000 1.394 547 K HN 0.687 nan 8.250 nan 0.000 0.476 548 E N 0.789 121.014 120.200 0.041 0.000 2.425 548 E HA 0.329 4.680 4.350 0.000 0.000 0.258 548 E C -0.510 176.111 176.600 0.034 0.000 1.151 548 E CA -0.497 55.923 56.400 0.034 0.000 0.958 548 E CB 0.365 30.080 29.700 0.026 0.000 0.968 548 E HN 0.565 nan 8.360 nan 0.000 0.451 549 A N 2.749 125.585 122.820 0.027 0.000 2.531 549 A HA 0.138 4.459 4.320 0.000 0.000 0.236 549 A C 0.063 177.652 177.584 0.008 0.000 1.062 549 A CA 0.313 52.363 52.037 0.022 0.000 0.760 549 A CB -0.113 18.895 19.000 0.013 0.000 0.995 549 A HN 0.632 nan 8.150 nan 0.000 0.501 550 M N 2.191 121.793 119.600 0.003 0.000 2.227 550 M HA 0.543 5.023 4.480 0.000 0.000 0.335 550 M C 0.639 176.918 176.300 -0.036 0.000 1.053 550 M CA 0.643 55.925 55.300 -0.029 0.000 0.973 550 M CB 1.607 34.178 32.600 -0.049 0.000 1.623 550 M HN 1.450 nan 8.290 nan 0.000 0.434 551 G N 1.777 110.549 108.800 -0.048 0.000 2.796 551 G HA2 -0.148 3.812 3.960 0.000 0.000 0.571 551 G HA3 -0.148 3.812 3.960 0.000 0.000 0.571 551 G C -0.602 174.285 174.900 -0.022 0.000 1.370 551 G CA -0.253 44.820 45.100 -0.045 0.000 0.856 551 G HN 0.801 nan 8.290 nan 0.000 0.538 552 S N -0.234 115.458 115.700 -0.014 0.000 2.479 552 S HA 0.574 5.044 4.470 0.000 0.000 0.169 552 S C 0.154 174.767 174.600 0.022 0.000 1.181 552 S CA 0.844 59.049 58.200 0.008 0.000 1.169 552 S CB -0.309 62.902 63.200 0.019 0.000 1.384 552 S HN 2.044 nan 8.310 nan 0.000 0.412 553 T N 2.240 116.797 114.554 0.005 0.000 2.884 553 T HA 0.547 4.897 4.350 0.000 0.000 0.298 553 T C -0.487 174.244 174.700 0.051 0.000 0.998 553 T CA -0.461 61.641 62.100 0.005 0.000 1.124 553 T CB 0.996 69.846 68.868 -0.029 0.000 0.931 553 T HN 0.439 nan 8.240 nan 0.000 0.531 554 Q N 2.374 122.243 119.800 0.115 0.000 2.397 554 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 554 Q C -1.022 175.057 176.000 0.131 0.000 1.002 554 Q CA -0.433 55.447 55.803 0.129 0.000 0.716 554 Q CB 1.985 30.826 28.738 0.171 0.000 1.258 554 Q HN 0.848 nan 8.270 nan 0.000 0.477 555 S N 2.060 117.793 115.700 0.056 0.000 2.634 555 S HA 0.754 5.224 4.470 0.000 0.000 0.296 555 S C -0.288 174.314 174.600 0.004 0.000 1.104 555 S CA -0.743 57.470 58.200 0.022 0.000 0.920 555 S CB 1.685 64.865 63.200 -0.032 0.000 1.111 555 S HN 0.388 nan 8.310 nan 0.000 0.493 556 I N 1.911 122.470 120.570 -0.019 0.000 2.569 556 I HA 0.440 4.610 4.170 0.000 0.000 0.290 556 I C -0.703 175.366 176.117 -0.080 0.000 1.088 556 I CA -0.627 60.658 61.300 -0.025 0.000 1.047 556 I CB 1.746 39.742 38.000 -0.007 0.000 1.237 556 I HN 0.722 nan 8.210 nan 0.000 0.421 557 M N 6.151 125.710 119.600 -0.068 0.000 2.383 557 M HA 0.628 5.108 4.480 0.000 0.000 0.325 557 M C -1.541 174.770 176.300 0.018 0.000 1.092 557 M CA -0.654 54.545 55.300 -0.167 0.000 0.961 557 M CB 2.004 34.443 32.600 -0.268 0.000 1.672 557 M HN 0.279 nan 8.290 nan 0.000 0.438 558 V N 4.400 124.320 119.914 0.009 0.000 2.370 558 V HA 0.535 4.655 4.120 0.000 0.000 0.279 558 V C 0.838 177.089 176.094 0.261 0.000 1.029 558 V CA -0.664 61.712 62.300 0.127 0.000 0.870 558 V CB 0.826 32.714 31.823 0.109 0.000 0.984 558 V HN 1.011 nan 8.190 nan 0.000 0.451 559 G N 5.425 114.416 108.800 0.319 0.000 2.634 559 G HA2 0.305 4.265 3.960 0.000 0.000 0.255 559 G HA3 0.305 4.265 3.960 0.000 0.000 0.255 559 G C -0.818 174.221 174.900 0.232 0.000 1.205 559 G CA -0.721 44.604 45.100 0.375 0.000 0.884 559 G HN 0.589 nan 8.290 nan 0.000 0.549 560 P HA -0.075 nan 4.420 nan 0.000 0.219 560 P C 0.455 177.806 177.300 0.085 0.000 1.146 560 P CA 1.118 64.289 63.100 0.118 0.000 0.808 560 P CB 0.367 32.119 31.700 0.087 0.000 0.779 561 D N -1.164 119.289 120.400 0.088 0.000 2.342 561 D HA 0.162 4.802 4.640 0.000 0.000 0.221 561 D C 1.514 177.833 176.300 0.031 0.000 1.101 561 D CA 0.670 54.701 54.000 0.051 0.000 0.837 561 D CB 0.126 40.953 40.800 0.045 0.000 0.938 561 D HN 0.222 nan 8.370 nan 0.000 0.508 562 G N 1.889 110.716 108.800 0.044 0.000 2.199 562 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 562 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 562 G C 0.357 175.236 174.900 -0.036 0.000 0.982 562 G CA 0.239 45.346 45.100 0.012 0.000 0.632 562 G HN 0.412 nan 8.290 nan 0.000 0.529 563 E N 1.381 121.548 120.200 -0.055 0.000 2.408 563 E HA 0.447 4.797 4.350 0.000 0.000 0.259 563 E C 0.125 176.547 176.600 -0.297 0.000 1.110 563 E CA -0.225 56.062 56.400 -0.189 0.000 0.929 563 E CB 0.862 30.427 29.700 -0.224 0.000 0.971 563 E HN 0.479 nan 8.360 nan 0.000 0.438 564 L N 1.783 122.754 121.223 -0.419 0.000 2.334 564 L HA 0.424 4.764 4.340 0.000 0.000 0.276 564 L C -0.836 175.676 176.870 -0.597 0.000 1.014 564 L CA -1.064 53.554 54.840 -0.370 0.000 0.815 564 L CB 0.827 42.767 42.059 -0.197 0.000 1.268 564 L HN 0.491 nan 8.230 nan 0.000 0.428 565 Y N 0.569 120.842 120.300 -0.044 0.000 2.361 565 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 565 Y C 0.487 176.355 175.900 -0.054 0.000 0.965 565 Y CA -0.744 57.329 58.100 -0.045 0.000 1.091 565 Y CB 2.347 40.776 38.460 -0.051 0.000 1.182 565 Y HN 0.577 nan 8.280 nan 0.000 0.450 566 G N 0.700 109.552 108.800 0.087 0.000 2.642 566 G HA2 0.836 4.797 3.960 0.000 0.000 0.293 566 G HA3 0.836 4.797 3.960 0.000 0.000 0.293 566 G C -1.819 173.103 174.900 0.037 0.000 1.341 566 G CA -1.028 44.097 45.100 0.041 0.000 0.916 566 G HN 0.819 nan 8.290 nan 0.000 0.474 567 A N 0.178 123.011 122.820 0.022 0.000 2.488 567 A HA 0.795 5.115 4.320 0.000 0.000 0.295 567 A C -0.302 177.294 177.584 0.020 0.000 1.045 567 A CA -0.420 51.627 52.037 0.018 0.000 0.703 567 A CB 1.512 20.517 19.000 0.007 0.000 1.271 567 A HN 0.893 nan 8.150 nan 0.000 0.400 568 S N 0.529 116.241 115.700 0.020 0.000 2.713 568 S HA 0.485 4.956 4.470 0.000 0.000 0.283 568 S C -0.523 174.087 174.600 0.016 0.000 1.161 568 S CA -0.460 57.754 58.200 0.023 0.000 0.999 568 S CB 1.063 64.276 63.200 0.022 0.000 1.039 568 S HN 0.765 nan 8.310 nan 0.000 0.548 569 D N 1.447 121.857 120.400 0.017 0.000 2.256 569 D HA 0.235 4.875 4.640 0.000 0.000 0.250 569 D C -1.430 174.874 176.300 0.006 0.000 1.093 569 D CA -1.905 52.100 54.000 0.009 0.000 0.882 569 D CB 1.497 42.302 40.800 0.009 0.000 1.185 569 D HN 0.141 nan 8.370 nan 0.000 0.437 570 P HA -0.064 nan 4.420 nan 0.000 0.223 570 P C 0.900 178.200 177.300 0.000 0.000 1.151 570 P CA 0.617 63.717 63.100 -0.000 0.000 0.787 570 P CB 0.477 32.174 31.700 -0.005 0.000 0.788 571 R N -0.057 120.444 120.500 0.000 0.000 2.189 571 R HA 0.071 4.411 4.340 0.000 0.000 0.223 571 R C 0.598 176.900 176.300 0.002 0.000 1.092 571 R CA 0.690 56.790 56.100 0.001 0.000 0.989 571 R CB -0.208 30.092 30.300 -0.001 0.000 0.876 571 R HN 0.158 nan 8.270 nan 0.000 0.457 572 S N 0.776 116.479 115.700 0.004 0.000 2.478 572 S HA 0.328 4.799 4.470 0.000 0.000 0.312 572 S C -0.114 174.490 174.600 0.006 0.000 1.094 572 S CA -0.993 57.210 58.200 0.005 0.000 1.081 572 S CB 2.120 65.324 63.200 0.007 0.000 1.007 572 S HN 0.117 nan 8.310 nan 0.000 0.475 573 V N -0.158 119.760 119.914 0.006 0.000 3.083 573 V HA 0.520 4.641 4.120 0.000 0.000 0.306 573 V C 0.263 176.361 176.094 0.007 0.000 1.077 573 V CA -0.472 61.832 62.300 0.006 0.000 1.073 573 V CB 0.215 32.042 31.823 0.007 0.000 1.081 573 V HN 0.905 nan 8.190 nan 0.000 0.474 574 D N -0.183 120.221 120.400 0.006 0.000 3.079 574 D HA -0.152 4.489 4.640 0.000 0.000 0.214 574 D C 0.128 176.431 176.300 0.005 0.000 1.145 574 D CA 1.606 55.609 54.000 0.005 0.000 0.958 574 D CB -1.079 39.725 40.800 0.006 0.000 1.117 574 D HN 1.108 nan 8.370 nan 0.000 0.416 575 D N 0.393 120.798 120.400 0.007 0.000 2.466 575 D HA 0.655 5.295 4.640 0.000 0.000 0.262 575 D C 0.249 176.554 176.300 0.008 0.000 1.177 575 D CA -0.692 53.313 54.000 0.010 0.000 1.035 575 D CB 1.280 42.090 40.800 0.017 0.000 1.105 575 D HN 0.160 nan 8.370 nan 0.000 0.551 576 L N -1.926 119.303 121.223 0.009 0.000 2.643 576 L HA 0.450 4.790 4.340 0.000 0.000 0.256 576 L C -1.607 175.270 176.870 0.011 0.000 0.931 576 L CA -0.008 54.837 54.840 0.008 0.000 0.895 576 L CB 2.283 44.343 42.059 0.001 0.000 1.430 576 L HN 0.547 nan 8.230 nan 0.000 0.419 577 T N 3.408 117.970 114.554 0.014 0.000 2.809 577 T HA 0.962 5.312 4.350 0.000 0.000 0.284 577 T C -0.710 173.999 174.700 0.015 0.000 0.992 577 T CA 0.071 62.181 62.100 0.018 0.000 0.957 577 T CB 1.444 70.325 68.868 0.022 0.000 0.942 577 T HN 0.911 nan 8.240 nan 0.000 0.439 578 A N 2.225 125.056 122.820 0.017 0.000 2.602 578 A HA 1.052 5.373 4.320 0.000 0.000 0.290 578 A C -0.203 177.405 177.584 0.040 0.000 1.114 578 A CA -0.379 51.672 52.037 0.022 0.000 0.683 578 A CB 1.710 20.721 19.000 0.018 0.000 1.281 578 A HN 1.120 nan 8.150 nan 0.000 0.416 579 G N -1.533 107.304 108.800 0.061 0.000 2.664 579 G HA2 0.742 4.703 3.960 0.000 0.000 0.303 579 G HA3 0.742 4.703 3.960 0.000 0.000 0.303 579 G C -1.188 173.837 174.900 0.209 0.000 1.243 579 G CA 0.362 45.537 45.100 0.125 0.000 0.826 579 G HN 2.120 nan 8.290 nan 0.000 0.498 580 Y N 0.000 120.279 120.300 -0.036 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 -0.026 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758