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 2z8i_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 0.000 174.701 174.700 0.002 0.000 1.109 391 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 391 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 392 T N 1.146 115.748 114.554 0.080 0.000 2.932 392 T HA 0.554 4.905 4.350 0.000 0.000 0.318 392 T C -2.144 172.700 174.700 0.239 0.000 1.265 392 T CA -0.595 61.595 62.100 0.151 0.000 1.036 392 T CB 1.424 70.390 68.868 0.164 0.000 1.209 392 T HN 0.718 nan 8.240 nan 0.000 0.484 393 H N 2.897 122.038 119.070 0.117 0.000 2.690 393 H HA 0.640 5.196 4.556 0.000 0.000 0.368 393 H C -1.666 173.741 175.328 0.131 0.000 1.150 393 H CA -0.468 55.608 56.048 0.047 0.000 1.174 393 H CB 1.660 31.409 29.762 -0.021 0.000 1.684 393 H HN 0.777 nan 8.280 nan 0.000 0.538 394 Y N 0.366 120.192 120.300 -0.789 0.000 2.562 394 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 394 Y C -1.456 174.148 175.900 -0.493 0.000 1.045 394 Y CA -0.945 56.903 58.100 -0.421 0.000 1.028 394 Y CB 1.336 39.664 38.460 -0.219 0.000 1.297 394 Y HN 0.379 nan 8.280 nan 0.000 0.463 395 S N 1.409 117.117 115.700 0.012 0.000 2.542 395 S HA 0.849 5.319 4.470 0.000 0.000 0.293 395 S C -1.338 173.306 174.600 0.073 0.000 1.089 395 S CA -0.796 57.420 58.200 0.026 0.000 0.961 395 S CB 2.033 65.296 63.200 0.104 0.000 1.062 395 S HN 0.614 nan 8.310 nan 0.000 0.483 396 V N 2.045 121.988 119.914 0.048 0.000 2.808 396 V HA 0.642 4.762 4.120 0.000 0.000 0.308 396 V C -1.116 174.995 176.094 0.029 0.000 1.099 396 V CA -0.654 61.676 62.300 0.049 0.000 0.920 396 V CB 2.016 33.878 31.823 0.064 0.000 1.014 396 V HN 0.678 nan 8.190 nan 0.000 0.425 397 V N 3.514 123.442 119.914 0.024 0.000 2.569 397 V HA 0.480 4.600 4.120 0.000 0.000 0.301 397 V C -0.761 175.342 176.094 0.014 0.000 1.044 397 V CA -0.641 61.667 62.300 0.012 0.000 0.874 397 V CB 2.067 33.889 31.823 -0.002 0.000 1.002 397 V HN 1.104 nan 8.190 nan 0.000 0.424 398 D N 3.560 123.971 120.400 0.019 0.000 2.478 398 D HA 0.254 4.894 4.640 0.000 0.000 0.263 398 D C 1.121 177.420 176.300 -0.002 0.000 1.153 398 D CA -0.718 53.300 54.000 0.031 0.000 1.038 398 D CB 0.824 41.651 40.800 0.046 0.000 1.120 398 D HN 0.527 nan 8.370 nan 0.000 0.564 399 K N -0.768 119.633 120.400 0.003 0.000 2.280 399 K HA -0.150 4.170 4.320 0.000 0.000 0.202 399 K C 0.172 176.761 176.600 -0.018 0.000 1.047 399 K CA 1.199 57.464 56.287 -0.036 0.000 0.942 399 K CB -0.197 32.297 32.500 -0.010 0.000 0.739 399 K HN 0.252 nan 8.250 nan 0.000 0.457 400 D N 0.097 120.498 120.400 0.002 0.000 2.350 400 D HA 0.056 4.696 4.640 0.000 0.000 0.213 400 D C 1.050 177.352 176.300 0.003 0.000 1.031 400 D CA 0.996 54.998 54.000 0.003 0.000 0.861 400 D CB 0.881 41.687 40.800 0.011 0.000 0.926 400 D HN 0.560 nan 8.370 nan 0.000 0.520 401 G N 0.966 109.766 108.800 0.001 0.000 2.176 401 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 401 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 401 G C 0.245 175.153 174.900 0.012 0.000 0.986 401 G CA -0.502 44.601 45.100 0.006 0.000 0.643 401 G HN 0.176 nan 8.290 nan 0.000 0.522 402 N N 1.209 119.916 118.700 0.012 0.000 2.492 402 N HA 0.544 5.285 4.740 0.000 0.000 0.260 402 N C 0.246 175.764 175.510 0.013 0.000 1.215 402 N CA 1.057 54.115 53.050 0.013 0.000 0.923 402 N CB 1.451 39.946 38.487 0.013 0.000 1.092 402 N HN 0.926 nan 8.380 nan 0.000 0.448 403 A N 1.297 124.125 122.820 0.012 0.000 2.435 403 A HA 0.710 5.030 4.320 0.000 0.000 0.304 403 A C -0.844 176.742 177.584 0.002 0.000 1.064 403 A CA -0.590 51.453 52.037 0.011 0.000 0.727 403 A CB 1.352 20.362 19.000 0.015 0.000 1.284 403 A HN 0.347 nan 8.150 nan 0.000 0.415 404 V N 0.425 120.336 119.914 -0.004 0.000 2.808 404 V HA 0.783 4.903 4.120 0.000 0.000 0.308 404 V C -0.063 175.994 176.094 -0.061 0.000 1.099 404 V CA -0.255 62.026 62.300 -0.030 0.000 0.920 404 V CB 1.784 33.589 31.823 -0.029 0.000 1.014 404 V HN 1.518 nan 8.190 nan 0.000 0.425 405 A N 3.896 126.663 122.820 -0.087 0.000 2.343 405 A HA 0.915 5.236 4.320 0.000 0.000 0.308 405 A C -1.161 176.268 177.584 -0.259 0.000 1.092 405 A CA -0.558 51.423 52.037 -0.094 0.000 0.751 405 A CB 1.678 20.734 19.000 0.093 0.000 1.203 405 A HN 0.752 nan 8.150 nan 0.000 0.452 406 V N 2.092 121.594 119.914 -0.687 0.000 2.638 406 V HA 0.652 4.773 4.120 0.000 0.000 0.306 406 V C -0.306 175.375 176.094 -0.688 0.000 1.052 406 V CA -0.374 61.472 62.300 -0.756 0.000 0.885 406 V CB 2.195 33.280 31.823 -1.229 0.000 0.999 406 V HN 0.914 nan 8.190 nan 0.000 0.424 407 T N 5.420 119.855 114.554 -0.199 0.000 2.840 407 T HA 0.656 5.006 4.350 0.000 0.000 0.287 407 T C -0.897 173.875 174.700 0.120 0.000 0.991 407 T CA -0.410 61.714 62.100 0.039 0.000 0.964 407 T CB 0.740 69.697 68.868 0.149 0.000 0.954 407 T HN 0.715 nan 8.240 nan 0.000 0.438 408 Y N -0.043 120.235 120.300 -0.036 0.000 2.638 408 Y HA 0.904 5.454 4.550 0.000 0.000 0.339 408 Y C -0.454 175.450 175.900 0.007 0.000 1.084 408 Y CA -1.139 56.956 58.100 -0.009 0.000 1.068 408 Y CB 2.172 40.638 38.460 0.010 0.000 1.294 408 Y HN 0.602 nan 8.280 nan 0.000 0.480 409 T N 0.317 114.818 114.554 -0.088 0.000 2.700 409 T HA 0.310 4.660 4.350 0.000 0.000 0.307 409 T C -1.055 173.562 174.700 -0.139 0.000 1.580 409 T CA -0.711 61.297 62.100 -0.154 0.000 0.992 409 T CB 1.500 70.339 68.868 -0.047 0.000 1.577 409 T HN 0.820 nan 8.240 nan 0.000 0.496 410 L N 2.013 123.169 121.223 -0.112 0.000 2.766 410 L HA 0.365 4.705 4.340 0.000 0.000 0.242 410 L C 1.180 178.041 176.870 -0.014 0.000 1.136 410 L CA 0.260 55.063 54.840 -0.061 0.000 0.933 410 L CB -0.030 41.995 42.059 -0.058 0.000 1.241 410 L HN 0.858 nan 8.230 nan 0.000 0.522 411 N N -0.035 118.663 118.700 -0.004 0.000 2.691 411 N HA -0.209 4.531 4.740 0.000 0.000 0.228 411 N C 0.465 176.019 175.510 0.073 0.000 0.624 411 N CA 1.997 55.082 53.050 0.058 0.000 1.755 411 N CB -1.121 37.410 38.487 0.073 0.000 1.714 411 N HN 0.267 nan 8.380 nan 0.000 0.347 412 T N -1.006 113.590 114.554 0.069 0.000 2.766 412 T HA 0.474 4.825 4.350 0.000 0.000 0.295 412 T C 0.223 174.922 174.700 -0.001 0.000 1.024 412 T CA 0.575 62.708 62.100 0.055 0.000 1.018 412 T CB 0.243 69.131 68.868 0.034 0.000 1.002 412 T HN 0.503 nan 8.240 nan 0.000 0.532 413 T N 2.582 117.116 114.554 -0.033 0.000 2.792 413 T HA 0.171 4.522 4.350 0.000 0.000 0.286 413 T C 0.056 174.714 174.700 -0.070 0.000 0.970 413 T CA 0.310 62.302 62.100 -0.180 0.000 1.187 413 T CB -1.011 67.748 68.868 -0.183 0.000 0.915 413 T HN 0.649 nan 8.240 nan 0.000 0.529 414 F N 0.605 120.549 119.950 -0.011 0.000 2.794 414 F HA -0.242 4.285 4.527 0.000 0.000 0.335 414 F C 1.633 177.424 175.800 -0.015 0.000 0.653 414 F CA 1.264 59.254 58.000 -0.016 0.000 1.266 414 F CB -2.282 36.712 39.000 -0.010 0.000 1.666 414 F HN 1.149 nan 8.300 nan 0.000 0.314 415 G N 0.535 109.396 108.800 0.102 0.000 2.611 415 G HA2 -0.418 3.542 3.960 0.000 0.000 0.301 415 G HA3 -0.418 3.542 3.960 0.000 0.000 0.301 415 G C 1.061 176.010 174.900 0.081 0.000 1.233 415 G CA 1.793 46.934 45.100 0.068 0.000 0.993 415 G HN 1.205 nan 8.290 nan 0.000 0.553 416 T N -1.154 113.437 114.554 0.061 0.000 2.995 416 T HA 0.343 4.694 4.350 0.000 0.000 0.269 416 T C 2.692 177.422 174.700 0.050 0.000 1.091 416 T CA 1.980 64.108 62.100 0.047 0.000 1.128 416 T CB -0.257 68.631 68.868 0.033 0.000 0.891 416 T HN 2.806 nan 8.240 nan 0.000 0.492 417 G N 1.305 110.147 108.800 0.070 0.000 2.159 417 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 417 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 417 G C 0.001 174.904 174.900 0.005 0.000 0.977 417 G CA 0.074 45.197 45.100 0.039 0.000 0.652 417 G HN 0.677 nan 8.290 nan 0.000 0.531 418 I N 1.222 121.803 120.570 0.018 0.000 2.315 418 I HA 0.417 4.588 4.170 0.000 0.000 0.291 418 I C 0.652 176.776 176.117 0.012 0.000 1.006 418 I CA -1.023 60.282 61.300 0.008 0.000 1.265 418 I CB 1.646 39.653 38.000 0.012 0.000 1.387 418 I HN -0.131 nan 8.210 nan 0.000 0.475 419 V N 5.752 125.667 119.914 0.003 0.000 2.607 419 V HA 0.306 4.426 4.120 0.000 0.000 0.289 419 V C 0.763 176.862 176.094 0.007 0.000 1.053 419 V CA -0.590 61.714 62.300 0.006 0.000 0.996 419 V CB 1.604 33.426 31.823 -0.002 0.000 0.995 419 V HN 0.859 nan 8.190 nan 0.000 0.476 420 A N 4.900 127.726 122.820 0.011 0.000 2.666 420 A HA 0.583 4.904 4.320 0.000 0.000 0.301 420 A C 1.225 178.814 177.584 0.008 0.000 1.470 420 A CA 0.500 52.544 52.037 0.011 0.000 1.159 420 A CB -1.103 17.905 19.000 0.014 0.000 1.116 420 A HN 1.776 nan 8.150 nan 0.000 0.548 421 G N 1.839 110.642 108.800 0.005 0.000 2.634 421 G HA2 -0.293 3.668 3.960 0.000 0.000 0.309 421 G HA3 -0.293 3.668 3.960 0.000 0.000 0.309 421 G C 0.513 175.414 174.900 0.003 0.000 1.265 421 G CA 0.489 45.592 45.100 0.004 0.000 0.998 421 G HN 0.647 nan 8.290 nan 0.000 0.551 422 E N 1.366 121.568 120.200 0.003 0.000 2.403 422 E HA 0.174 4.524 4.350 0.000 0.000 0.188 422 E C 2.380 178.983 176.600 0.005 0.000 1.056 422 E CA 0.933 57.334 56.400 0.003 0.000 0.892 422 E CB 0.145 29.846 29.700 0.002 0.000 1.049 422 E HN 0.603 nan 8.360 nan 0.000 0.465 423 S N -0.749 114.955 115.700 0.007 0.000 2.470 423 S HA 0.080 4.550 4.470 0.000 0.000 0.225 423 S C 1.732 176.338 174.600 0.010 0.000 1.006 423 S CA 0.637 58.843 58.200 0.010 0.000 0.934 423 S CB 0.006 63.213 63.200 0.012 0.000 0.778 423 S HN 0.265 nan 8.310 nan 0.000 0.517 424 G N 1.024 109.830 108.800 0.009 0.000 2.148 424 G HA2 -0.238 3.723 3.960 0.000 0.000 0.254 424 G HA3 -0.238 3.723 3.960 0.000 0.000 0.254 424 G C -0.044 174.866 174.900 0.016 0.000 0.981 424 G CA 0.407 45.513 45.100 0.010 0.000 0.670 424 G HN 0.617 nan 8.290 nan 0.000 0.528 425 I N 1.033 121.613 120.570 0.017 0.000 2.321 425 I HA 0.387 4.557 4.170 0.000 0.000 0.291 425 I C 0.889 177.020 176.117 0.023 0.000 0.998 425 I CA -0.892 60.421 61.300 0.021 0.000 1.227 425 I CB 1.271 39.284 38.000 0.021 0.000 1.368 425 I HN -0.047 nan 8.210 nan 0.000 0.466 426 L N 6.914 128.155 121.223 0.031 0.000 2.416 426 L HA 0.267 4.607 4.340 0.000 0.000 0.272 426 L C -0.206 176.682 176.870 0.031 0.000 1.161 426 L CA -0.222 54.642 54.840 0.040 0.000 0.845 426 L CB 0.575 42.680 42.059 0.076 0.000 1.119 426 L HN 0.428 nan 8.230 nan 0.000 0.464 427 L N 3.289 124.531 121.223 0.031 0.000 2.292 427 L HA 0.248 4.588 4.340 0.000 0.000 0.284 427 L C 0.245 177.132 176.870 0.029 0.000 1.065 427 L CA -0.702 54.154 54.840 0.027 0.000 0.806 427 L CB 1.281 43.356 42.059 0.026 0.000 1.175 427 L HN 0.683 nan 8.230 nan 0.000 0.431 428 N N 1.275 119.987 118.700 0.020 0.000 2.371 428 N HA 0.017 4.757 4.740 0.000 0.000 0.243 428 N C -0.216 175.311 175.510 0.028 0.000 1.287 428 N CA -0.460 52.601 53.050 0.018 0.000 0.911 428 N CB 0.308 38.800 38.487 0.009 0.000 1.142 428 N HN 0.606 nan 8.380 nan 0.000 0.451 429 N N -0.870 117.848 118.700 0.029 0.000 2.598 429 N HA 0.098 4.838 4.740 0.000 0.000 0.309 429 N C -0.039 175.493 175.510 0.036 0.000 1.645 429 N CA -0.414 52.657 53.050 0.035 0.000 0.936 429 N CB 0.906 39.411 38.487 0.030 0.000 1.323 429 N HN 0.606 nan 8.380 nan 0.000 0.497 430 Q N 0.116 119.934 119.800 0.030 0.000 2.364 430 Q HA 0.174 4.514 4.340 0.000 0.000 0.207 430 Q C 1.402 177.407 176.000 0.007 0.000 0.970 430 Q CA 1.109 56.918 55.803 0.010 0.000 0.888 430 Q CB -0.045 28.684 28.738 -0.015 0.000 0.951 430 Q HN 0.390 nan 8.270 nan 0.000 0.469 431 M N -0.427 119.220 119.600 0.079 0.000 2.446 431 M HA -0.140 4.340 4.480 0.000 0.000 0.263 431 M C 1.066 177.482 176.300 0.194 0.000 1.066 431 M CA 1.164 56.586 55.300 0.204 0.000 1.087 431 M CB -0.699 32.032 32.600 0.217 0.000 1.406 431 M HN 0.186 nan 8.290 nan 0.000 0.459 432 D N 0.597 121.053 120.400 0.093 0.000 2.371 432 D HA -0.122 4.518 4.640 0.000 0.000 0.221 432 D C 1.046 177.388 176.300 0.071 0.000 0.986 432 D CA 0.702 54.745 54.000 0.072 0.000 0.899 432 D CB 0.157 40.962 40.800 0.008 0.000 0.902 432 D HN 0.149 nan 8.370 nan 0.000 0.530 433 D N -0.862 119.557 120.400 0.032 0.000 2.363 433 D HA 0.008 4.648 4.640 0.000 0.000 0.220 433 D C 0.131 176.413 176.300 -0.031 0.000 0.994 433 D CA 0.192 54.191 54.000 -0.002 0.000 0.890 433 D CB 0.038 40.795 40.800 -0.071 0.000 0.906 433 D HN 0.268 nan 8.370 nan 0.000 0.530 434 F N 0.209 120.189 119.950 0.050 0.000 2.375 434 F HA 0.124 4.651 4.527 0.000 0.000 0.313 434 F C 1.271 177.096 175.800 0.042 0.000 1.176 434 F CA -0.631 57.395 58.000 0.042 0.000 1.142 434 F CB 0.854 39.873 39.000 0.032 0.000 1.275 434 F HN -0.369 nan 8.300 nan 0.000 0.544 435 S N 1.000 116.877 115.700 0.295 0.000 2.410 435 S HA 0.453 4.923 4.470 0.000 0.000 0.304 435 S C 0.572 175.245 174.600 0.121 0.000 1.095 435 S CA -0.390 57.908 58.200 0.164 0.000 1.089 435 S CB 0.862 64.142 63.200 0.134 0.000 0.968 435 S HN 0.731 nan 8.310 nan 0.000 0.480 436 A N 4.952 127.827 122.820 0.092 0.000 2.015 436 A HA 0.217 4.537 4.320 0.000 0.000 0.219 436 A C 0.948 178.549 177.584 0.027 0.000 1.163 436 A CA 0.896 52.963 52.037 0.050 0.000 0.646 436 A CB -0.054 18.972 19.000 0.044 0.000 0.806 436 A HN 0.743 nan 8.150 nan 0.000 0.448 437 K N -0.628 119.793 120.400 0.036 0.000 2.570 437 K HA 0.367 4.688 4.320 0.000 0.000 0.256 437 K C -3.335 173.288 176.600 0.037 0.000 0.939 437 K CA -1.967 54.335 56.287 0.026 0.000 0.833 437 K CB 1.690 34.201 32.500 0.018 0.000 1.318 437 K HN -0.185 nan 8.250 nan 0.000 0.433 438 P HA 0.013 nan 4.420 nan 0.000 0.261 438 P C 0.403 177.730 177.300 0.044 0.000 1.183 438 P CA 1.443 64.571 63.100 0.047 0.000 0.761 438 P CB 0.551 32.275 31.700 0.040 0.000 0.785 439 G N 1.507 110.341 108.800 0.057 0.000 2.199 439 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 439 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 439 G C 0.034 174.949 174.900 0.025 0.000 0.982 439 G CA -0.089 45.037 45.100 0.043 0.000 0.632 439 G HN 0.533 nan 8.290 nan 0.000 0.529 440 V N 3.419 123.352 119.914 0.030 0.000 2.394 440 V HA 0.531 4.652 4.120 0.000 0.000 0.282 440 V C -1.139 174.972 176.094 0.029 0.000 1.031 440 V CA -1.443 60.869 62.300 0.020 0.000 0.881 440 V CB 1.590 33.423 31.823 0.018 0.000 0.982 440 V HN 0.267 nan 8.190 nan 0.000 0.451 441 P HA 0.179 nan 4.420 nan 0.000 0.272 441 P C -0.728 176.583 177.300 0.019 0.000 1.223 441 P CA -0.212 62.904 63.100 0.027 0.000 0.784 441 P CB 0.965 32.672 31.700 0.011 0.000 0.923 442 N N 1.071 119.787 118.700 0.027 0.000 2.593 442 N HA 0.005 4.745 4.740 0.000 0.000 0.304 442 N C 1.080 176.539 175.510 -0.085 0.000 1.296 442 N CA -0.688 52.355 53.050 -0.011 0.000 0.950 442 N CB -0.689 37.810 38.487 0.019 0.000 1.127 442 N HN 0.102 nan 8.380 nan 0.000 0.587 443 V N -0.608 119.175 119.914 -0.218 0.000 2.688 443 V HA -0.175 3.946 4.120 0.000 0.000 0.256 443 V C 0.566 176.404 176.094 -0.428 0.000 1.084 443 V CA 1.549 63.630 62.300 -0.366 0.000 1.103 443 V CB -1.065 30.439 31.823 -0.530 0.000 0.688 443 V HN 0.556 nan 8.190 nan 0.000 0.480 444 Y N -0.010 120.302 120.300 0.020 0.000 2.485 444 Y HA 0.496 5.046 4.550 0.000 0.000 0.260 444 Y C 1.796 177.720 175.900 0.040 0.000 1.173 444 Y CA -0.035 58.078 58.100 0.022 0.000 1.252 444 Y CB 0.038 38.510 38.460 0.019 0.000 1.123 444 Y HN 0.263 nan 8.280 nan 0.000 0.524 445 G N 0.350 109.216 108.800 0.110 0.000 2.159 445 G HA2 -0.283 3.678 3.960 0.000 0.000 0.256 445 G HA3 -0.283 3.678 3.960 0.000 0.000 0.256 445 G C 0.025 174.995 174.900 0.116 0.000 0.977 445 G CA -0.025 45.130 45.100 0.091 0.000 0.652 445 G HN 0.264 nan 8.290 nan 0.000 0.531 446 L N 0.566 121.882 121.223 0.154 0.000 2.395 446 L HA 0.661 5.001 4.340 0.000 0.000 0.269 446 L C 1.031 177.983 176.870 0.136 0.000 1.133 446 L CA -0.774 54.166 54.840 0.166 0.000 0.812 446 L CB 1.418 43.586 42.059 0.183 0.000 1.125 446 L HN 0.273 nan 8.230 nan 0.000 0.452 447 V N -0.680 119.330 119.914 0.161 0.000 3.074 447 V HA 1.078 5.198 4.120 0.000 0.000 0.314 447 V C -0.100 176.089 176.094 0.158 0.000 1.117 447 V CA -0.247 62.139 62.300 0.143 0.000 1.014 447 V CB 1.567 33.470 31.823 0.134 0.000 1.057 447 V HN 0.851 nan 8.190 nan 0.000 0.438 448 G N -0.724 108.156 108.800 0.133 0.000 2.706 448 G HA2 0.858 4.818 3.960 0.000 0.000 0.307 448 G HA3 0.858 4.818 3.960 0.000 0.000 0.307 448 G C -0.406 174.556 174.900 0.103 0.000 1.307 448 G CA 0.038 45.212 45.100 0.124 0.000 0.790 448 G HN 1.484 nan 8.290 nan 0.000 0.503 449 G N -1.288 107.567 108.800 0.090 0.000 3.321 449 G HA2 0.434 4.395 3.960 0.000 0.000 0.169 449 G HA3 0.434 4.395 3.960 0.000 0.000 0.169 449 G C -0.047 174.890 174.900 0.062 0.000 1.153 449 G CA 0.729 45.871 45.100 0.071 0.000 1.007 449 G HN 0.364 nan 8.290 nan 0.000 0.668 450 D N 0.798 121.228 120.400 0.050 0.000 2.117 450 D HA 0.017 4.657 4.640 0.000 0.000 0.198 450 D C 2.684 179.015 176.300 0.052 0.000 0.982 450 D CA 1.529 55.553 54.000 0.041 0.000 0.828 450 D CB -0.493 40.325 40.800 0.030 0.000 0.967 450 D HN 0.341 nan 8.370 nan 0.000 0.464 451 A N 0.651 123.506 122.820 0.057 0.000 1.908 451 A HA -0.201 4.119 4.320 0.000 0.000 0.218 451 A C 1.818 179.462 177.584 0.100 0.000 1.181 451 A CA 1.489 53.565 52.037 0.065 0.000 0.627 451 A CB -0.603 18.428 19.000 0.052 0.000 0.818 451 A HN 0.286 nan 8.150 nan 0.000 0.445 452 N N -0.592 118.182 118.700 0.124 0.000 2.273 452 N HA 0.372 5.112 4.740 0.000 0.000 0.231 452 N C 0.148 175.824 175.510 0.277 0.000 1.134 452 N CA 0.139 53.312 53.050 0.206 0.000 0.856 452 N CB 0.015 38.600 38.487 0.165 0.000 1.068 452 N HN 0.438 nan 8.380 nan 0.000 0.510 453 A N 0.496 123.402 122.820 0.143 0.000 2.425 453 A HA 0.284 4.604 4.320 0.000 0.000 0.242 453 A C 0.532 178.016 177.584 -0.166 0.000 1.077 453 A CA -0.216 51.842 52.037 0.034 0.000 0.781 453 A CB 0.593 19.588 19.000 -0.008 0.000 1.020 453 A HN 0.087 nan 8.150 nan 0.000 0.494 454 V N 0.984 120.637 119.914 -0.434 0.000 2.740 454 V HA 0.493 4.613 4.120 0.000 0.000 0.303 454 V C 1.017 176.768 176.094 -0.572 0.000 1.054 454 V CA 1.032 62.699 62.300 -1.054 0.000 1.106 454 V CB 0.705 32.129 31.823 -0.665 0.000 0.957 454 V HN 1.302 nan 8.190 nan 0.000 0.486 455 G N 4.508 112.971 108.800 -0.562 0.000 2.703 455 G HA2 0.617 4.577 3.960 0.000 0.000 0.294 455 G HA3 0.617 4.577 3.960 0.000 0.000 0.294 455 G C -3.195 171.622 174.900 -0.138 0.000 1.451 455 G CA -0.983 43.981 45.100 -0.227 0.000 0.869 455 G HN 0.549 nan 8.290 nan 0.000 0.516 456 P HA 0.102 nan 4.420 nan 0.000 0.265 456 P C 0.062 177.373 177.300 0.018 0.000 1.193 456 P CA 0.137 63.224 63.100 -0.022 0.000 0.765 456 P CB 0.711 32.401 31.700 -0.016 0.000 0.823 457 N N -1.330 117.397 118.700 0.046 0.000 2.815 457 N HA -0.193 4.548 4.740 0.000 0.000 0.247 457 N C 0.266 175.837 175.510 0.102 0.000 1.030 457 N CA 1.266 54.356 53.050 0.066 0.000 0.881 457 N CB -1.289 37.224 38.487 0.044 0.000 1.134 457 N HN 0.604 nan 8.380 nan 0.000 0.582 458 K N 1.246 121.737 120.400 0.151 0.000 2.185 458 K HA 0.255 4.576 4.320 0.000 0.000 0.271 458 K C -0.016 176.780 176.600 0.327 0.000 1.013 458 K CA -0.302 56.125 56.287 0.234 0.000 0.943 458 K CB 0.664 33.322 32.500 0.263 0.000 0.998 458 K HN 0.058 nan 8.250 nan 0.000 0.468 459 R N 4.507 125.113 120.500 0.177 0.000 2.221 459 R HA 0.235 4.576 4.340 0.000 0.000 0.327 459 R C -2.123 174.083 176.300 -0.157 0.000 1.033 459 R CA -1.829 54.289 56.100 0.031 0.000 0.887 459 R CB 0.680 30.985 30.300 0.009 0.000 1.057 459 R HN 0.513 nan 8.270 nan 0.000 0.455 460 P HA -0.049 nan 4.420 nan 0.000 0.268 460 P C -0.390 176.654 177.300 -0.426 0.000 1.205 460 P CA -0.495 61.925 63.100 -1.134 0.000 0.771 460 P CB 0.726 31.533 31.700 -1.488 0.000 0.858 461 L N 2.450 123.512 121.223 -0.268 0.000 2.540 461 L HA 0.125 4.465 4.340 0.000 0.000 0.276 461 L C 0.520 177.334 176.870 -0.094 0.000 1.212 461 L CA 1.003 55.779 54.840 -0.107 0.000 0.893 461 L CB -0.003 42.039 42.059 -0.027 0.000 1.138 461 L HN 0.441 nan 8.230 nan 0.000 0.491 462 S N 2.129 117.790 115.700 -0.065 0.000 2.664 462 S HA 0.589 5.059 4.470 0.000 0.000 0.304 462 S C 0.576 175.151 174.600 -0.042 0.000 1.099 462 S CA -0.257 57.911 58.200 -0.053 0.000 1.003 462 S CB 1.758 64.928 63.200 -0.051 0.000 1.092 462 S HN 0.730 nan 8.310 nan 0.000 0.525 463 S N 1.528 117.194 115.700 -0.057 0.000 2.559 463 S HA 0.302 4.772 4.470 0.000 0.000 0.226 463 S C 0.313 174.873 174.600 -0.067 0.000 1.000 463 S CA -0.313 57.851 58.200 -0.060 0.000 0.948 463 S CB -0.078 63.071 63.200 -0.085 0.000 0.870 463 S HN 0.684 nan 8.310 nan 0.000 0.497 464 M N 2.290 121.853 119.600 -0.061 0.000 2.284 464 M HA 0.041 4.522 4.480 0.000 0.000 0.351 464 M C -0.307 175.966 176.300 -0.045 0.000 1.443 464 M CA 0.682 55.953 55.300 -0.048 0.000 1.031 464 M CB 0.130 32.717 32.600 -0.022 0.000 1.893 464 M HN -0.046 nan 8.290 nan 0.000 0.456 465 S N 4.463 120.127 115.700 -0.060 0.000 2.139 465 S HA 0.287 4.757 4.470 0.000 0.000 0.183 465 S C -2.373 172.173 174.600 -0.091 0.000 1.473 465 S CA -1.092 57.066 58.200 -0.069 0.000 1.263 465 S CB 0.102 63.255 63.200 -0.080 0.000 1.170 465 S HN 0.488 nan 8.310 nan 0.000 0.430 466 P HA 0.176 nan 4.420 nan 0.000 0.267 466 P C -0.510 176.771 177.300 -0.032 0.000 1.209 466 P CA 0.280 63.380 63.100 -0.000 0.000 0.763 466 P CB 0.653 32.393 31.700 0.067 0.000 0.816 467 T N 4.214 118.734 114.554 -0.057 0.000 2.893 467 T HA 0.609 4.960 4.350 0.000 0.000 0.293 467 T C -0.082 174.605 174.700 -0.021 0.000 1.027 467 T CA -0.375 61.699 62.100 -0.042 0.000 0.988 467 T CB 1.026 69.855 68.868 -0.065 0.000 1.043 467 T HN 0.234 nan 8.240 nan 0.000 0.461 468 I N 2.365 122.935 120.570 -0.000 0.000 2.478 468 I HA 0.449 4.620 4.170 0.000 0.000 0.287 468 I C -0.745 175.401 176.117 0.048 0.000 1.042 468 I CA -1.059 60.252 61.300 0.020 0.000 1.067 468 I CB 2.040 40.054 38.000 0.024 0.000 1.233 468 I HN 0.262 nan 8.210 nan 0.000 0.431 469 V N 6.929 126.895 119.914 0.087 0.000 2.427 469 V HA 0.428 4.549 4.120 0.000 0.000 0.286 469 V C 0.018 176.251 176.094 0.233 0.000 1.034 469 V CA -0.678 61.724 62.300 0.170 0.000 0.893 469 V CB 1.933 33.924 31.823 0.280 0.000 0.982 469 V HN 0.388 nan 8.190 nan 0.000 0.452 470 V N 4.713 124.725 119.914 0.163 0.000 2.459 470 V HA 0.516 4.637 4.120 0.000 0.000 0.295 470 V C -0.090 176.038 176.094 0.058 0.000 1.029 470 V CA -0.787 61.590 62.300 0.129 0.000 0.874 470 V CB 1.742 33.604 31.823 0.065 0.000 0.985 470 V HN 0.877 nan 8.190 nan 0.000 0.438 471 K N 3.176 123.585 120.400 0.016 0.000 2.413 471 K HA 0.355 4.675 4.320 0.000 0.000 0.257 471 K C -0.653 175.886 176.600 -0.102 0.000 0.946 471 K CA -0.460 55.730 56.287 -0.162 0.000 0.823 471 K CB 0.980 33.186 32.500 -0.490 0.000 1.109 471 K HN 0.773 nan 8.250 nan 0.000 0.427 472 D N 3.551 123.892 120.400 -0.098 0.000 2.723 472 D HA -0.194 4.446 4.640 0.000 0.000 0.236 472 D C 0.664 176.947 176.300 -0.030 0.000 1.138 472 D CA 1.637 55.598 54.000 -0.064 0.000 0.676 472 D CB -1.242 39.515 40.800 -0.071 0.000 1.069 472 D HN 1.111 nan 8.370 nan 0.000 0.430 473 G N -0.653 108.136 108.800 -0.018 0.000 2.184 473 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 473 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 473 G C 0.277 175.187 174.900 0.017 0.000 0.975 473 G CA 0.969 46.069 45.100 -0.000 0.000 0.642 473 G HN 0.506 nan 8.290 nan 0.000 0.536 474 K N 0.731 121.147 120.400 0.028 0.000 2.207 474 K HA 0.522 4.842 4.320 0.000 0.000 0.255 474 K C 0.064 176.725 176.600 0.102 0.000 0.941 474 K CA -0.574 55.746 56.287 0.056 0.000 0.825 474 K CB 1.439 33.973 32.500 0.057 0.000 1.119 474 K HN 0.047 nan 8.250 nan 0.000 0.430 475 T N 1.727 116.341 114.554 0.100 0.000 2.905 475 T HA -0.083 4.267 4.350 0.000 0.000 0.299 475 T C 0.093 174.923 174.700 0.218 0.000 1.024 475 T CA 0.536 62.712 62.100 0.127 0.000 1.151 475 T CB 0.191 69.106 68.868 0.079 0.000 0.987 475 T HN 0.676 nan 8.240 nan 0.000 0.535 476 W N 4.307 125.614 121.300 0.012 0.000 3.638 476 W HA 0.509 5.170 4.660 0.001 0.000 0.226 476 W C -0.724 175.810 176.519 0.025 0.000 1.065 476 W CA -0.216 57.141 57.345 0.019 0.000 1.751 476 W CB 0.258 29.724 29.460 0.009 0.000 0.873 476 W HN 0.483 nan 8.180 nan 0.000 0.786 477 L N 1.624 122.791 121.223 -0.093 0.000 2.410 477 L HA 0.653 4.993 4.340 0.000 0.000 0.270 477 L C -1.525 175.282 176.870 -0.105 0.000 0.983 477 L CA -0.977 53.686 54.840 -0.295 0.000 0.822 477 L CB 1.947 43.710 42.059 -0.493 0.000 1.285 477 L HN -0.235 nan 8.230 nan 0.000 0.409 478 V N 4.292 124.150 119.914 -0.093 0.000 2.409 478 V HA 0.822 4.943 4.120 0.000 0.000 0.291 478 V C -0.023 176.056 176.094 -0.025 0.000 1.020 478 V CA -0.189 62.094 62.300 -0.027 0.000 0.848 478 V CB 1.331 33.157 31.823 0.005 0.000 0.990 478 V HN 0.922 nan 8.190 nan 0.000 0.430 479 T N 2.540 117.068 114.554 -0.043 0.000 2.731 479 T HA 0.901 5.251 4.350 0.000 0.000 0.300 479 T C -0.493 173.945 174.700 -0.436 0.000 1.283 479 T CA 0.224 62.246 62.100 -0.130 0.000 1.005 479 T CB 2.006 70.785 68.868 -0.149 0.000 1.420 479 T HN 1.394 nan 8.240 nan 0.000 0.503 480 G N 0.352 108.693 108.800 -0.765 0.000 2.321 480 G HA2 0.517 4.478 3.960 0.000 0.000 0.298 480 G HA3 0.517 4.478 3.960 0.000 0.000 0.298 480 G C -1.230 173.237 174.900 -0.721 0.000 1.385 480 G CA 0.433 44.848 45.100 -1.142 0.000 0.856 480 G HN 1.217 nan 8.290 nan 0.000 0.584 481 S N -0.239 115.241 115.700 -0.367 0.000 2.597 481 S HA 0.831 5.301 4.470 0.000 0.000 0.274 481 S C -3.078 171.488 174.600 -0.056 0.000 1.132 481 S CA -0.358 57.770 58.200 -0.119 0.000 0.835 481 S CB 2.252 65.380 63.200 -0.121 0.000 1.092 481 S HN 0.642 nan 8.310 nan 0.000 0.457 482 P HA 0.638 nan 4.420 nan 0.000 0.284 482 P C 0.337 177.576 177.300 -0.102 0.000 1.292 482 P CA 0.323 63.395 63.100 -0.046 0.000 0.800 482 P CB 0.939 32.628 31.700 -0.017 0.000 1.188 483 G N -2.623 106.086 108.800 -0.151 0.000 2.276 483 G HA2 0.191 4.151 3.960 0.000 0.000 0.177 483 G HA3 0.191 4.151 3.960 0.000 0.000 0.177 483 G C 0.599 175.273 174.900 -0.376 0.000 1.017 483 G CA 0.484 45.461 45.100 -0.205 0.000 0.750 483 G HN 0.855 nan 8.290 nan 0.000 0.506 484 G N 0.706 109.176 108.800 -0.550 0.000 2.651 484 G HA2 -0.153 3.808 3.960 0.000 0.000 0.315 484 G HA3 -0.153 3.808 3.960 0.000 0.000 0.315 484 G C 1.906 176.467 174.900 -0.564 0.000 1.258 484 G CA 2.747 47.218 45.100 -1.048 0.000 1.002 484 G HN 1.993 nan 8.290 nan 0.000 0.551 485 S N 0.093 115.513 115.700 -0.467 0.000 2.419 485 S HA -0.109 4.361 4.470 0.000 0.000 0.235 485 S C 2.091 176.640 174.600 -0.085 0.000 1.019 485 S CA 2.036 60.168 58.200 -0.113 0.000 0.982 485 S CB -0.161 63.092 63.200 0.087 0.000 0.789 485 S HN 0.686 nan 8.310 nan 0.000 0.490 486 R N 0.842 121.176 120.500 -0.277 0.000 2.307 486 R HA 0.412 4.753 4.340 0.000 0.000 0.199 486 R C 1.827 178.018 176.300 -0.181 0.000 1.000 486 R CA 0.434 56.309 56.100 -0.374 0.000 1.023 486 R CB -0.741 29.253 30.300 -0.510 0.000 0.908 486 R HN 0.507 nan 8.270 nan 0.000 0.473 487 I N 0.165 120.639 120.570 -0.160 0.000 2.179 487 I HA -0.311 3.859 4.170 0.000 0.000 0.242 487 I C 1.840 177.905 176.117 -0.087 0.000 1.088 487 I CA 1.482 62.706 61.300 -0.126 0.000 1.357 487 I CB -0.259 37.663 38.000 -0.129 0.000 1.051 487 I HN 0.116 nan 8.210 nan 0.000 0.409 488 I N 0.716 121.255 120.570 -0.052 0.000 2.151 488 I HA -0.334 3.836 4.170 0.000 0.000 0.243 488 I C 2.749 178.850 176.117 -0.027 0.000 1.080 488 I CA 2.241 63.523 61.300 -0.030 0.000 1.339 488 I CB -0.777 37.223 38.000 0.001 0.000 1.039 488 I HN 0.421 nan 8.210 nan 0.000 0.409 489 T N -3.145 111.416 114.554 0.012 0.000 2.942 489 T HA -0.084 4.266 4.350 0.000 0.000 0.265 489 T C 1.804 176.458 174.700 -0.078 0.000 1.062 489 T CA 1.479 63.569 62.100 -0.017 0.000 1.139 489 T CB -0.649 68.277 68.868 0.097 0.000 0.883 489 T HN 0.199 nan 8.240 nan 0.000 0.468 490 T N 1.927 116.436 114.554 -0.075 0.000 2.737 490 T HA -0.021 4.329 4.350 0.000 0.000 0.265 490 T C 2.108 176.756 174.700 -0.087 0.000 1.038 490 T CA 1.272 63.321 62.100 -0.086 0.000 1.144 490 T CB -0.526 68.286 68.868 -0.092 0.000 0.866 490 T HN 0.244 nan 8.240 nan 0.000 0.434 491 V N 1.602 121.459 119.914 -0.096 0.000 2.427 491 V HA -0.076 4.044 4.120 0.000 0.000 0.248 491 V C 2.385 178.432 176.094 -0.079 0.000 1.051 491 V CA 1.159 63.398 62.300 -0.102 0.000 1.048 491 V CB -0.678 31.074 31.823 -0.118 0.000 0.666 491 V HN 0.340 nan 8.190 nan 0.000 0.456 492 L N 0.219 121.400 121.223 -0.070 0.000 2.042 492 L HA -0.257 4.084 4.340 0.000 0.000 0.210 492 L C 2.437 179.272 176.870 -0.058 0.000 1.076 492 L CA 2.056 56.860 54.840 -0.060 0.000 0.749 492 L CB -0.642 41.380 42.059 -0.061 0.000 0.893 492 L HN 0.334 nan 8.230 nan 0.000 0.432 493 Q N -1.580 118.179 119.800 -0.069 0.000 2.170 493 Q HA -0.177 4.164 4.340 0.000 0.000 0.203 493 Q C 2.135 178.128 176.000 -0.013 0.000 0.976 493 Q CA 1.572 57.354 55.803 -0.035 0.000 0.858 493 Q CB -0.159 28.550 28.738 -0.048 0.000 0.907 493 Q HN 0.481 nan 8.270 nan 0.000 0.433 494 M N -0.259 119.318 119.600 -0.039 0.000 2.132 494 M HA -0.128 4.352 4.480 0.000 0.000 0.263 494 M C 2.213 178.485 176.300 -0.047 0.000 1.065 494 M CA 1.162 56.435 55.300 -0.045 0.000 1.122 494 M CB -0.618 31.936 32.600 -0.077 0.000 1.365 494 M HN 0.102 nan 8.290 nan 0.000 0.411 495 V N -0.617 119.271 119.914 -0.044 0.000 2.307 495 V HA -0.188 3.932 4.120 0.000 0.000 0.245 495 V C 2.564 178.644 176.094 -0.025 0.000 1.045 495 V CA 1.267 63.558 62.300 -0.016 0.000 1.024 495 V CB -0.784 31.034 31.823 -0.009 0.000 0.651 495 V HN 0.188 nan 8.190 nan 0.000 0.449 496 V N 0.744 120.615 119.914 -0.073 0.000 2.295 496 V HA -0.290 3.830 4.120 0.000 0.000 0.246 496 V C 2.138 178.051 176.094 -0.302 0.000 1.049 496 V CA 2.464 64.651 62.300 -0.189 0.000 1.024 496 V CB -1.050 30.669 31.823 -0.174 0.000 0.648 496 V HN 0.633 nan 8.190 nan 0.000 0.447 497 N N -0.078 118.556 118.700 -0.110 0.000 2.104 497 N HA -0.178 4.562 4.740 0.000 0.000 0.190 497 N C 1.980 177.518 175.510 0.046 0.000 1.024 497 N CA 1.596 54.677 53.050 0.053 0.000 0.853 497 N CB -0.163 38.407 38.487 0.138 0.000 1.008 497 N HN 0.386 nan 8.380 nan 0.000 0.424 498 S N 0.633 116.350 115.700 0.029 0.000 2.357 498 S HA 0.033 4.503 4.470 0.000 0.000 0.221 498 S C 1.993 176.749 174.600 0.260 0.000 1.031 498 S CA 0.682 58.947 58.200 0.108 0.000 0.982 498 S CB -0.019 63.173 63.200 -0.013 0.000 0.853 498 S HN 0.236 nan 8.310 nan 0.000 0.458 499 I N 1.383 122.061 120.570 0.180 0.000 2.296 499 I HA -0.087 4.083 4.170 0.000 0.000 0.242 499 I C 1.869 177.980 176.117 -0.010 0.000 1.087 499 I CA 1.007 62.375 61.300 0.113 0.000 1.393 499 I CB -0.255 37.784 38.000 0.064 0.000 1.093 499 I HN 0.165 nan 8.210 nan 0.000 0.421 500 D N 0.261 120.572 120.400 -0.149 0.000 2.137 500 D HA -0.121 4.520 4.640 0.000 0.000 0.202 500 D C 1.737 178.020 176.300 -0.028 0.000 0.970 500 D CA 1.507 55.386 54.000 -0.200 0.000 0.837 500 D CB -0.002 40.521 40.800 -0.462 0.000 0.981 500 D HN 0.331 nan 8.370 nan 0.000 0.475 501 Y N 0.023 120.365 120.300 0.070 0.000 2.457 501 Y HA 0.337 4.887 4.550 0.001 0.000 0.263 501 Y C 1.695 177.630 175.900 0.058 0.000 1.164 501 Y CA -0.479 57.657 58.100 0.060 0.000 1.274 501 Y CB -0.274 38.224 38.460 0.063 0.000 1.097 501 Y HN -0.074 nan 8.280 nan 0.000 0.523 502 G N 1.387 110.294 108.800 0.179 0.000 2.356 502 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 502 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 502 G C -0.078 174.897 174.900 0.126 0.000 1.022 502 G CA 0.120 45.308 45.100 0.146 0.000 0.961 502 G HN 0.313 nan 8.290 nan 0.000 0.510 503 L N 0.487 121.787 121.223 0.129 0.000 2.350 503 L HA 0.301 4.642 4.340 0.000 0.000 0.275 503 L C 1.375 178.261 176.870 0.026 0.000 1.099 503 L CA -0.805 54.083 54.840 0.080 0.000 0.808 503 L CB 0.704 42.822 42.059 0.098 0.000 1.149 503 L HN 0.569 nan 8.230 nan 0.000 0.442 504 N N 1.268 119.961 118.700 -0.012 0.000 2.399 504 N HA -0.007 4.733 4.740 0.000 0.000 0.250 504 N C 0.868 176.335 175.510 -0.070 0.000 1.272 504 N CA -0.720 52.288 53.050 -0.070 0.000 0.928 504 N CB 1.531 39.957 38.487 -0.102 0.000 1.158 504 N HN 0.402 nan 8.380 nan 0.000 0.463 505 V N 1.181 121.032 119.914 -0.105 0.000 2.453 505 V HA -0.277 3.843 4.120 0.000 0.000 0.252 505 V C 2.369 178.438 176.094 -0.043 0.000 1.068 505 V CA 2.535 64.781 62.300 -0.089 0.000 1.070 505 V CB -1.149 30.622 31.823 -0.088 0.000 0.664 505 V HN 0.867 nan 8.190 nan 0.000 0.461 506 A N -0.825 121.981 122.820 -0.024 0.000 1.897 506 A HA -0.158 4.162 4.320 0.000 0.000 0.215 506 A C 2.042 179.621 177.584 -0.009 0.000 1.181 506 A CA 1.509 53.541 52.037 -0.008 0.000 0.620 506 A CB -0.475 18.527 19.000 0.003 0.000 0.821 506 A HN 0.666 nan 8.150 nan 0.000 0.443 507 E N 0.002 120.196 120.200 -0.009 0.000 2.077 507 E HA -0.111 4.240 4.350 0.000 0.000 0.193 507 E C 2.276 178.883 176.600 0.012 0.000 0.989 507 E CA 0.937 57.338 56.400 0.002 0.000 0.800 507 E CB -0.293 29.412 29.700 0.009 0.000 0.746 507 E HN 0.600 nan 8.360 nan 0.000 0.452 508 A N 0.913 123.738 122.820 0.010 0.000 1.933 508 A HA -0.170 4.150 4.320 0.000 0.000 0.218 508 A C 2.349 179.938 177.584 0.009 0.000 1.175 508 A CA 1.817 53.866 52.037 0.021 0.000 0.628 508 A CB -0.736 18.260 19.000 -0.007 0.000 0.814 508 A HN 0.165 nan 8.150 nan 0.000 0.444 509 T N 0.373 114.923 114.554 -0.008 0.000 2.812 509 T HA -0.074 4.277 4.350 0.000 0.000 0.264 509 T C 1.664 176.359 174.700 -0.008 0.000 1.042 509 T CA 1.250 63.344 62.100 -0.011 0.000 1.140 509 T CB -0.321 68.539 68.868 -0.013 0.000 0.870 509 T HN 0.533 nan 8.240 nan 0.000 0.445 510 N N 1.270 119.964 118.700 -0.009 0.000 2.463 510 N HA 0.156 4.896 4.740 0.000 0.000 0.181 510 N C 0.657 176.150 175.510 -0.028 0.000 1.078 510 N CA -0.080 52.960 53.050 -0.017 0.000 0.902 510 N CB 0.078 38.556 38.487 -0.016 0.000 0.970 510 N HN 0.331 nan 8.380 nan 0.000 0.451 511 A N 2.861 125.671 122.820 -0.016 0.000 2.445 511 A HA 0.254 4.574 4.320 0.000 0.000 0.242 511 A C -1.922 175.632 177.584 -0.050 0.000 1.075 511 A CA -0.926 51.094 52.037 -0.028 0.000 0.777 511 A CB -0.059 18.959 19.000 0.030 0.000 1.013 511 A HN 0.025 nan 8.150 nan 0.000 0.493 512 P HA 0.289 nan 4.420 nan 0.000 0.272 512 P C -0.759 176.575 177.300 0.055 0.000 1.230 512 P CA 0.004 62.969 63.100 -0.225 0.000 0.788 512 P CB 0.667 31.918 31.700 -0.750 0.000 0.949 513 R N 0.954 121.579 120.500 0.210 0.000 2.740 513 R HA 0.689 5.030 4.340 0.000 0.000 0.282 513 R C -0.328 176.303 176.300 0.552 0.000 0.969 513 R CA -0.628 55.674 56.100 0.336 0.000 0.918 513 R CB 1.313 31.680 30.300 0.112 0.000 1.175 513 R HN 0.499 nan 8.270 nan 0.000 0.464 514 F N -1.026 119.113 119.950 0.315 0.000 2.620 514 F HA 0.703 5.230 4.527 0.000 0.000 0.320 514 F C -0.793 175.134 175.800 0.211 0.000 1.069 514 F CA -1.192 56.920 58.000 0.187 0.000 0.953 514 F CB 1.648 40.612 39.000 -0.060 0.000 1.322 514 F HN 0.573 nan 8.300 nan 0.000 0.479 515 H N 0.151 119.301 119.070 0.133 0.000 3.086 515 H HA 0.396 4.952 4.556 0.000 0.000 0.353 515 H C -2.306 173.105 175.328 0.138 0.000 1.134 515 H CA -0.547 55.521 56.048 0.034 0.000 1.248 515 H CB 1.267 31.027 29.762 -0.003 0.000 1.878 515 H HN 0.917 nan 8.280 nan 0.000 0.527 516 H N 4.428 123.220 119.070 -0.462 0.000 2.924 516 H HA 0.167 4.724 4.556 0.000 0.000 0.333 516 H C -0.785 174.297 175.328 -0.410 0.000 0.979 516 H CA -0.451 55.410 56.048 -0.311 0.000 1.326 516 H CB 1.613 31.348 29.762 -0.045 0.000 1.600 516 H HN 0.900 nan 8.280 nan 0.000 0.520 517 Q N 3.855 123.540 119.800 -0.190 0.000 2.201 517 Q HA 0.134 4.475 4.340 0.000 0.000 0.236 517 Q C 0.575 176.801 176.000 0.375 0.000 0.857 517 Q CA -0.539 55.301 55.803 0.063 0.000 1.025 517 Q CB 0.484 29.287 28.738 0.108 0.000 1.124 517 Q HN 0.744 nan 8.270 nan 0.000 0.473 518 W N 0.441 121.928 121.300 0.311 0.000 0.513 518 W HA -0.342 4.318 4.660 0.000 0.000 0.215 518 W C -1.418 175.202 176.519 0.169 0.000 0.928 518 W CA 1.553 59.031 57.345 0.221 0.000 0.473 518 W CB -1.149 28.361 29.460 0.085 0.000 1.889 518 W HN 0.314 nan 8.180 nan 0.000 0.736 519 L N 2.676 123.904 121.223 0.008 0.000 2.376 519 L HA 0.520 4.860 4.340 0.000 0.000 0.275 519 L C -1.645 175.196 176.870 -0.047 0.000 0.987 519 L CA -1.898 52.805 54.840 -0.229 0.000 0.828 519 L CB 1.166 42.922 42.059 -0.505 0.000 1.249 519 L HN -0.145 nan 8.230 nan 0.000 0.409 520 P HA 0.028 nan 4.420 nan 0.000 0.272 520 P C -0.627 176.599 177.300 -0.123 0.000 1.223 520 P CA -0.377 62.661 63.100 -0.103 0.000 0.784 520 P CB 0.916 32.576 31.700 -0.066 0.000 0.923 521 D N 2.091 122.433 120.400 -0.097 0.000 2.498 521 D HA 0.066 4.706 4.640 0.000 0.000 0.229 521 D C -0.167 176.090 176.300 -0.072 0.000 1.188 521 D CA 0.208 54.203 54.000 -0.008 0.000 1.028 521 D CB -0.462 40.356 40.800 0.030 0.000 1.087 521 D HN 0.423 nan 8.370 nan 0.000 0.510 522 E N 1.090 121.090 120.200 -0.334 0.000 2.352 522 E HA 0.297 4.647 4.350 0.000 0.000 0.280 522 E C -1.385 174.964 176.600 -0.419 0.000 0.930 522 E CA -1.111 55.146 56.400 -0.237 0.000 0.765 522 E CB 0.944 30.569 29.700 -0.125 0.000 1.219 522 E HN 0.063 nan 8.360 nan 0.000 0.434 523 L N 2.540 123.703 121.223 -0.099 0.000 2.288 523 L HA 0.364 4.704 4.340 0.000 0.000 0.283 523 L C -0.124 176.769 176.870 0.039 0.000 1.072 523 L CA -0.169 54.687 54.840 0.026 0.000 0.862 523 L CB 0.328 42.455 42.059 0.114 0.000 1.245 523 L HN 0.665 nan 8.230 nan 0.000 0.432 524 R N 4.219 124.760 120.500 0.068 0.000 2.491 524 R HA 0.590 4.931 4.340 0.000 0.000 0.283 524 R C -0.934 175.485 176.300 0.198 0.000 1.072 524 R CA -0.118 56.060 56.100 0.129 0.000 1.048 524 R CB 0.736 31.145 30.300 0.182 0.000 0.983 524 R HN 0.584 nan 8.270 nan 0.000 0.450 525 V N -0.109 119.916 119.914 0.184 0.000 3.130 525 V HA 0.580 4.700 4.120 0.000 0.000 0.310 525 V C -0.719 175.542 176.094 0.278 0.000 1.158 525 V CA -1.023 61.449 62.300 0.286 0.000 1.029 525 V CB 2.064 34.020 31.823 0.222 0.000 1.057 525 V HN 0.875 nan 8.190 nan 0.000 0.436 526 E N 0.453 120.872 120.200 0.365 0.000 2.284 526 E HA 0.480 4.831 4.350 0.000 0.000 0.255 526 E C -0.838 175.867 176.600 0.176 0.000 1.052 526 E CA -1.087 55.431 56.400 0.197 0.000 0.904 526 E CB 1.383 31.158 29.700 0.125 0.000 1.217 526 E HN 0.652 nan 8.360 nan 0.000 0.438 527 K N -0.205 120.240 120.400 0.074 0.000 2.319 527 K HA 0.276 4.597 4.320 0.000 0.000 0.265 527 K C 0.575 177.137 176.600 -0.064 0.000 1.000 527 K CA 0.755 57.064 56.287 0.036 0.000 0.943 527 K CB 0.594 33.101 32.500 0.012 0.000 0.950 527 K HN 0.788 nan 8.250 nan 0.000 0.485 528 G N 1.541 110.286 108.800 -0.092 0.000 2.480 528 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 528 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 528 G C -0.321 174.381 174.900 -0.330 0.000 1.004 528 G CA -0.741 44.209 45.100 -0.250 0.000 0.696 528 G HN 0.431 nan 8.290 nan 0.000 0.478 529 F N 2.810 122.772 119.950 0.019 0.000 2.371 529 F HA 0.584 5.112 4.527 0.000 0.000 0.329 529 F C 1.381 177.177 175.800 -0.007 0.000 1.107 529 F CA -0.050 57.951 58.000 0.002 0.000 1.137 529 F CB 1.496 40.494 39.000 -0.005 0.000 1.214 529 F HN 0.184 nan 8.300 nan 0.000 0.536 530 S N 1.892 117.695 115.700 0.172 0.000 2.576 530 S HA 0.197 4.667 4.470 0.000 0.000 0.276 530 S C -2.079 172.565 174.600 0.074 0.000 1.339 530 S CA -1.055 57.196 58.200 0.085 0.000 1.039 530 S CB 1.256 64.487 63.200 0.052 0.000 0.902 530 S HN 0.371 nan 8.310 nan 0.000 0.516 531 P HA -0.089 nan 4.420 nan 0.000 0.216 531 P C 0.779 178.091 177.300 0.019 0.000 1.150 531 P CA 1.139 64.259 63.100 0.033 0.000 0.837 531 P CB 0.007 31.721 31.700 0.023 0.000 0.786 532 D N -1.288 119.121 120.400 0.016 0.000 2.123 532 D HA -0.114 4.526 4.640 0.000 0.000 0.196 532 D C 1.818 178.116 176.300 -0.003 0.000 0.992 532 D CA 1.474 55.477 54.000 0.005 0.000 0.833 532 D CB -0.951 39.851 40.800 0.004 0.000 0.954 532 D HN 0.170 nan 8.370 nan 0.000 0.455 533 T N 1.174 115.730 114.554 0.003 0.000 2.812 533 T HA 0.001 4.352 4.350 0.000 0.000 0.264 533 T C 2.247 176.919 174.700 -0.047 0.000 1.042 533 T CA 0.368 62.455 62.100 -0.022 0.000 1.140 533 T CB -0.177 68.688 68.868 -0.004 0.000 0.870 533 T HN 0.107 nan 8.240 nan 0.000 0.445 534 L N 0.525 121.734 121.223 -0.024 0.000 2.083 534 L HA -0.089 4.251 4.340 0.000 0.000 0.209 534 L C 2.646 179.497 176.870 -0.033 0.000 1.083 534 L CA 1.314 56.131 54.840 -0.039 0.000 0.752 534 L CB -0.498 41.562 42.059 0.000 0.000 0.899 534 L HN 0.226 nan 8.230 nan 0.000 0.433 535 K N 0.262 120.652 120.400 -0.018 0.000 2.026 535 K HA -0.149 4.171 4.320 0.000 0.000 0.208 535 K C 2.128 178.714 176.600 -0.024 0.000 1.048 535 K CA 1.197 57.475 56.287 -0.015 0.000 0.929 535 K CB -0.202 32.293 32.500 -0.008 0.000 0.713 535 K HN 0.237 nan 8.250 nan 0.000 0.439 536 L N 0.910 122.114 121.223 -0.031 0.000 2.046 536 L HA -0.207 4.133 4.340 0.000 0.000 0.208 536 L C 2.346 179.188 176.870 -0.047 0.000 1.077 536 L CA 1.073 55.892 54.840 -0.036 0.000 0.747 536 L CB -0.430 41.605 42.059 -0.040 0.000 0.896 536 L HN 0.186 nan 8.230 nan 0.000 0.432 537 L N -0.549 120.634 121.223 -0.066 0.000 2.046 537 L HA -0.218 4.122 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 1.338 56.131 54.840 -0.078 0.000 0.747 537 L CB -0.460 41.525 42.059 -0.124 0.000 0.896 537 L HN 0.289 nan 8.230 nan 0.000 0.432 538 E N -0.046 120.133 120.200 -0.036 0.000 2.150 538 E HA -0.183 4.167 4.350 0.000 0.000 0.193 538 E C 2.264 178.855 176.600 -0.015 0.000 0.985 538 E CA 0.983 57.371 56.400 -0.020 0.000 0.814 538 E CB -0.121 29.571 29.700 -0.014 0.000 0.752 538 E HN 0.498 nan 8.360 nan 0.000 0.466 539 A N 1.473 124.282 122.820 -0.018 0.000 2.015 539 A HA -0.162 4.159 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 1.103 53.131 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 -1.670 118.718 120.400 -0.020 0.000 2.418 540 K HA 0.182 4.503 4.320 0.000 0.000 0.195 540 K C 1.099 177.691 176.600 -0.012 0.000 1.035 540 K CA 0.540 56.816 56.287 -0.020 0.000 1.003 540 K CB 0.027 32.509 32.500 -0.030 0.000 0.793 540 K HN 0.638 nan 8.250 nan 0.000 0.494 541 G N 0.693 109.488 108.800 -0.008 0.000 2.184 541 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 541 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 541 G C -0.182 174.725 174.900 0.012 0.000 0.995 541 G CA -0.514 44.587 45.100 0.002 0.000 0.651 541 G HN 0.100 nan 8.290 nan 0.000 0.511 542 Q N 0.563 120.367 119.800 0.007 0.000 2.352 542 Q HA 0.324 4.664 4.340 0.000 0.000 0.260 542 Q C 0.252 176.266 176.000 0.025 0.000 0.976 542 Q CA 0.353 56.173 55.803 0.028 0.000 0.881 542 Q CB 0.724 29.464 28.738 0.004 0.000 1.235 542 Q HN 0.425 nan 8.270 nan 0.000 0.419 543 K N 1.904 122.331 120.400 0.044 0.000 2.291 543 K HA 0.259 4.580 4.320 0.000 0.000 0.242 543 K C -0.585 176.022 176.600 0.012 0.000 1.098 543 K CA -0.336 55.964 56.287 0.022 0.000 1.036 543 K CB 0.628 33.141 32.500 0.021 0.000 1.655 543 K HN 0.291 nan 8.250 nan 0.000 0.432 544 V N 2.105 122.022 119.914 0.004 0.000 2.599 544 V HA 0.086 4.207 4.120 0.000 0.000 0.300 544 V C 0.397 176.498 176.094 0.013 0.000 1.034 544 V CA -0.060 62.242 62.300 0.002 0.000 1.115 544 V CB 0.804 32.620 31.823 -0.011 0.000 0.934 544 V HN 0.705 nan 8.190 nan 0.000 0.485 545 A N 6.065 128.899 122.820 0.023 0.000 2.375 545 A HA 0.672 4.992 4.320 0.000 0.000 0.291 545 A C -0.913 176.705 177.584 0.055 0.000 1.160 545 A CA -0.602 51.454 52.037 0.031 0.000 0.747 545 A CB 0.987 19.999 19.000 0.019 0.000 1.170 545 A HN 0.801 nan 8.150 nan 0.000 0.458 546 L N 2.823 124.081 121.223 0.057 0.000 2.361 546 L HA 0.494 4.834 4.340 0.000 0.000 0.278 546 L C 0.010 176.918 176.870 0.063 0.000 1.113 546 L CA 0.951 55.836 54.840 0.075 0.000 0.849 546 L CB -0.101 41.999 42.059 0.068 0.000 1.155 546 L HN 0.712 nan 8.230 nan 0.000 0.452 547 K N 2.930 123.374 120.400 0.073 0.000 2.399 547 K HA 0.395 4.715 4.320 0.000 0.000 0.260 547 K C -0.856 175.775 176.600 0.052 0.000 1.049 547 K CA -0.977 55.343 56.287 0.056 0.000 0.890 547 K CB 1.403 33.935 32.500 0.053 0.000 1.430 547 K HN 0.703 nan 8.250 nan 0.000 0.459 548 E N 0.548 120.770 120.200 0.038 0.000 2.438 548 E HA 0.179 4.529 4.350 0.000 0.000 0.261 548 E C -0.395 176.222 176.600 0.029 0.000 1.103 548 E CA -0.516 55.901 56.400 0.029 0.000 0.959 548 E CB 0.303 30.017 29.700 0.022 0.000 0.958 548 E HN 0.516 nan 8.360 nan 0.000 0.447 549 A N 2.956 125.789 122.820 0.021 0.000 2.520 549 A HA 0.151 4.471 4.320 0.000 0.000 0.235 549 A C 0.054 177.639 177.584 0.002 0.000 1.065 549 A CA 0.249 52.296 52.037 0.016 0.000 0.764 549 A CB -0.040 18.965 19.000 0.008 0.000 1.002 549 A HN 0.642 nan 8.150 nan 0.000 0.502 550 M N 2.091 121.689 119.600 -0.005 0.000 2.227 550 M HA 0.529 5.010 4.480 0.000 0.000 0.335 550 M C 0.694 176.969 176.300 -0.043 0.000 1.053 550 M CA 0.680 55.958 55.300 -0.038 0.000 0.973 550 M CB 1.567 34.132 32.600 -0.057 0.000 1.623 550 M HN 1.436 nan 8.290 nan 0.000 0.434 551 G N 1.864 110.631 108.800 -0.055 0.000 2.796 551 G HA2 -0.171 3.789 3.960 0.000 0.000 0.226 551 G HA3 -0.171 3.789 3.960 0.000 0.000 0.226 551 G C -0.566 174.317 174.900 -0.028 0.000 1.381 551 G CA -0.223 44.846 45.100 -0.051 0.000 0.867 551 G HN 0.792 nan 8.290 nan 0.000 0.552 552 S N -0.273 115.416 115.700 -0.020 0.000 2.397 552 S HA 0.577 5.047 4.470 0.000 0.000 0.190 552 S C 0.134 174.743 174.600 0.015 0.000 1.100 552 S CA 0.833 59.035 58.200 0.003 0.000 1.150 552 S CB -0.243 62.967 63.200 0.016 0.000 1.302 552 S HN 2.040 nan 8.310 nan 0.000 0.417 553 T N 2.340 116.892 114.554 -0.004 0.000 2.884 553 T HA 0.539 4.890 4.350 0.000 0.000 0.298 553 T C -0.492 174.232 174.700 0.040 0.000 0.998 553 T CA -0.450 61.645 62.100 -0.009 0.000 1.124 553 T CB 0.977 69.820 68.868 -0.041 0.000 0.931 553 T HN 0.447 nan 8.240 nan 0.000 0.531 554 Q N 2.459 122.319 119.800 0.100 0.000 2.397 554 Q HA 0.452 4.792 4.340 0.000 0.000 0.260 554 Q C -1.026 175.049 176.000 0.126 0.000 1.002 554 Q CA -0.441 55.440 55.803 0.129 0.000 0.716 554 Q CB 1.986 30.839 28.738 0.191 0.000 1.258 554 Q HN 0.855 nan 8.270 nan 0.000 0.477 555 S N 1.964 117.695 115.700 0.051 0.000 2.599 555 S HA 0.788 5.258 4.470 0.000 0.000 0.294 555 S C -0.094 174.507 174.600 0.002 0.000 1.094 555 S CA -0.672 57.538 58.200 0.016 0.000 0.931 555 S CB 1.777 64.952 63.200 -0.042 0.000 1.093 555 S HN 0.449 nan 8.310 nan 0.000 0.488 556 I N 1.711 122.268 120.570 -0.022 0.000 2.534 556 I HA 0.414 4.584 4.170 0.000 0.000 0.288 556 I C -0.940 175.129 176.117 -0.079 0.000 1.077 556 I CA -0.358 60.927 61.300 -0.025 0.000 1.051 556 I CB 1.968 39.965 38.000 -0.007 0.000 1.234 556 I HN 0.474 nan 8.210 nan 0.000 0.425 557 M N 6.530 126.092 119.600 -0.064 0.000 2.364 557 M HA 0.592 5.072 4.480 0.000 0.000 0.334 557 M C -1.617 174.704 176.300 0.035 0.000 1.107 557 M CA -0.694 54.513 55.300 -0.155 0.000 0.988 557 M CB 1.977 34.426 32.600 -0.251 0.000 1.673 557 M HN 0.314 nan 8.290 nan 0.000 0.441 558 V N 4.612 124.542 119.914 0.026 0.000 2.350 558 V HA 0.511 4.631 4.120 0.000 0.000 0.276 558 V C 0.866 177.123 176.094 0.272 0.000 1.028 558 V CA -0.650 61.732 62.300 0.137 0.000 0.860 558 V CB 0.728 32.617 31.823 0.110 0.000 0.990 558 V HN 1.016 nan 8.190 nan 0.000 0.453 559 G N 5.573 114.573 108.800 0.334 0.000 2.684 559 G HA2 0.300 4.260 3.960 0.000 0.000 0.255 559 G HA3 0.300 4.260 3.960 0.000 0.000 0.255 559 G C -0.758 174.282 174.900 0.233 0.000 1.219 559 G CA -0.617 44.713 45.100 0.384 0.000 0.901 559 G HN 0.584 nan 8.290 nan 0.000 0.548 560 P HA -0.075 nan 4.420 nan 0.000 0.217 560 P C 0.410 177.760 177.300 0.084 0.000 1.150 560 P CA 1.286 64.454 63.100 0.113 0.000 0.832 560 P CB 0.257 32.007 31.700 0.083 0.000 0.787 561 D N -1.281 119.171 120.400 0.086 0.000 2.340 561 D HA 0.225 4.865 4.640 0.000 0.000 0.220 561 D C 1.476 177.795 176.300 0.032 0.000 1.039 561 D CA 0.984 55.014 54.000 0.051 0.000 0.866 561 D CB -0.457 40.370 40.800 0.045 0.000 0.913 561 D HN 0.227 nan 8.370 nan 0.000 0.523 562 G N 0.503 109.331 108.800 0.046 0.000 2.175 562 G HA2 -0.301 3.660 3.960 0.000 0.000 0.244 562 G HA3 -0.301 3.660 3.960 0.000 0.000 0.244 562 G C 0.303 175.183 174.900 -0.034 0.000 0.982 562 G CA -0.041 45.068 45.100 0.015 0.000 0.641 562 G HN 0.385 nan 8.290 nan 0.000 0.527 563 E N 0.146 120.315 120.200 -0.051 0.000 2.408 563 E HA 0.476 4.826 4.350 0.000 0.000 0.259 563 E C 0.156 176.574 176.600 -0.303 0.000 1.110 563 E CA -0.242 56.042 56.400 -0.192 0.000 0.929 563 E CB 0.291 29.853 29.700 -0.230 0.000 0.971 563 E HN 0.384 nan 8.360 nan 0.000 0.438 564 L N 3.471 124.438 121.223 -0.427 0.000 2.329 564 L HA 0.381 4.721 4.340 0.000 0.000 0.279 564 L C -1.095 175.424 176.870 -0.586 0.000 1.014 564 L CA -0.852 53.766 54.840 -0.371 0.000 0.814 564 L CB 0.934 42.873 42.059 -0.200 0.000 1.257 564 L HN 0.504 nan 8.230 nan 0.000 0.424 565 Y N 0.693 120.968 120.300 -0.042 0.000 2.391 565 Y HA 0.722 5.272 4.550 0.000 0.000 0.341 565 Y C 0.516 176.385 175.900 -0.051 0.000 0.965 565 Y CA -0.734 57.341 58.100 -0.042 0.000 1.067 565 Y CB 2.328 40.761 38.460 -0.046 0.000 1.199 565 Y HN 0.576 nan 8.280 nan 0.000 0.450 566 G N 0.660 109.514 108.800 0.090 0.000 2.658 566 G HA2 0.840 4.800 3.960 0.000 0.000 0.292 566 G HA3 0.840 4.800 3.960 0.000 0.000 0.292 566 G C -1.804 173.118 174.900 0.038 0.000 1.320 566 G CA -1.041 44.085 45.100 0.043 0.000 0.933 566 G HN 0.826 nan 8.290 nan 0.000 0.476 567 A N 0.099 122.932 122.820 0.022 0.000 2.513 567 A HA 0.781 5.102 4.320 0.000 0.000 0.296 567 A C -0.291 177.304 177.584 0.019 0.000 1.052 567 A CA -0.403 51.645 52.037 0.017 0.000 0.714 567 A CB 1.427 20.430 19.000 0.006 0.000 1.279 567 A HN 0.889 nan 8.150 nan 0.000 0.397 568 S N 0.440 116.152 115.700 0.020 0.000 2.713 568 S HA 0.508 4.979 4.470 0.000 0.000 0.283 568 S C -0.551 174.058 174.600 0.015 0.000 1.161 568 S CA -0.451 57.763 58.200 0.023 0.000 0.999 568 S CB 1.015 64.229 63.200 0.023 0.000 1.039 568 S HN 0.765 nan 8.310 nan 0.000 0.548 569 D N 1.306 121.715 120.400 0.015 0.000 2.225 569 D HA 0.258 4.898 4.640 0.000 0.000 0.248 569 D C -1.467 174.835 176.300 0.004 0.000 1.096 569 D CA -2.011 51.993 54.000 0.007 0.000 0.863 569 D CB 1.559 42.363 40.800 0.006 0.000 1.156 569 D HN 0.120 nan 8.370 nan 0.000 0.450 570 P HA -0.102 nan 4.420 nan 0.000 0.222 570 P C 0.926 178.225 177.300 -0.001 0.000 1.147 570 P CA 0.722 63.821 63.100 -0.002 0.000 0.790 570 P CB 0.467 32.163 31.700 -0.007 0.000 0.780 571 R N -0.180 120.319 120.500 -0.002 0.000 2.148 571 R HA 0.069 4.409 4.340 0.000 0.000 0.227 571 R C 0.721 177.021 176.300 0.000 0.000 1.103 571 R CA 0.660 56.758 56.100 -0.002 0.000 0.983 571 R CB -0.262 30.035 30.300 -0.005 0.000 0.874 571 R HN 0.134 nan 8.270 nan 0.000 0.451 572 S N 0.977 116.678 115.700 0.003 0.000 2.456 572 S HA 0.295 4.765 4.470 0.000 0.000 0.316 572 S C -0.094 174.509 174.600 0.006 0.000 1.089 572 S CA -0.914 57.289 58.200 0.004 0.000 1.101 572 S CB 1.886 65.091 63.200 0.008 0.000 0.995 572 S HN 0.120 nan 8.310 nan 0.000 0.468 573 V N 0.320 120.237 119.914 0.005 0.000 2.904 573 V HA 0.537 4.657 4.120 0.000 0.000 0.305 573 V C 0.296 176.394 176.094 0.007 0.000 1.067 573 V CA -0.553 61.751 62.300 0.006 0.000 1.044 573 V CB 0.424 32.251 31.823 0.007 0.000 1.050 573 V HN 0.882 nan 8.190 nan 0.000 0.475 574 D N -0.120 120.284 120.400 0.007 0.000 3.079 574 D HA -0.153 4.487 4.640 0.000 0.000 0.214 574 D C 0.174 176.478 176.300 0.006 0.000 1.145 574 D CA 1.635 55.639 54.000 0.006 0.000 0.958 574 D CB -1.009 39.795 40.800 0.007 0.000 1.117 574 D HN 1.106 nan 8.370 nan 0.000 0.416 575 D N 0.487 120.891 120.400 0.008 0.000 2.451 575 D HA 0.622 5.262 4.640 0.000 0.000 0.259 575 D C 0.312 176.617 176.300 0.010 0.000 1.201 575 D CA -0.634 53.373 54.000 0.011 0.000 1.028 575 D CB 1.211 42.022 40.800 0.018 0.000 1.095 575 D HN 0.175 nan 8.370 nan 0.000 0.539 576 L N -1.953 119.277 121.223 0.011 0.000 2.643 576 L HA 0.435 4.775 4.340 0.000 0.000 0.257 576 L C -1.622 175.256 176.870 0.014 0.000 0.922 576 L CA -0.017 54.829 54.840 0.010 0.000 0.909 576 L CB 2.265 44.326 42.059 0.003 0.000 1.424 576 L HN 0.541 nan 8.230 nan 0.000 0.422 577 T N 3.549 118.113 114.554 0.017 0.000 2.809 577 T HA 0.956 5.307 4.350 0.000 0.000 0.284 577 T C -0.655 174.055 174.700 0.017 0.000 0.992 577 T CA 0.068 62.180 62.100 0.020 0.000 0.957 577 T CB 1.401 70.284 68.868 0.024 0.000 0.942 577 T HN 0.908 nan 8.240 nan 0.000 0.439 578 A N 2.285 125.117 122.820 0.020 0.000 2.593 578 A HA 1.059 5.379 4.320 0.000 0.000 0.290 578 A C -0.150 177.459 177.584 0.042 0.000 1.126 578 A CA -0.389 51.663 52.037 0.025 0.000 0.695 578 A CB 1.741 20.755 19.000 0.022 0.000 1.290 578 A HN 1.103 nan 8.150 nan 0.000 0.414 579 G N -1.528 107.309 108.800 0.062 0.000 2.664 579 G HA2 0.737 4.697 3.960 0.000 0.000 0.303 579 G HA3 0.737 4.697 3.960 0.000 0.000 0.303 579 G C -1.171 173.854 174.900 0.209 0.000 1.243 579 G CA 0.380 45.554 45.100 0.123 0.000 0.826 579 G HN 2.117 nan 8.290 nan 0.000 0.498 580 Y N 0.000 120.280 120.300 -0.034 0.000 2.660 580 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 580 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758