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 3jyw_1_F DATA FIRST_RESID 10 DATA SEQUENCE AAAAAAAAAA AAAAAAAAAA AAAAAAAAAA AAAAAAAAAA AAAAAAAAAA DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXLVFVVRI KGINKIPPKP RKVLQLLRLT DATA SEQUENCE RINSGTFVKV TKATLELLKL IEPYVAYGYP SYSTIRQLVY KRGFGKINKQ DATA SEQUENCE RVPLSDNAII EANLGKYGIL SIDDLIHEII TVGPHFKQAN NFLWPFKLSN DATA SEQUENCE PSGGWGVPRK FKHFIQGGSF GNREEFINKL VKSMN 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.581 177.584 -0.004 0.000 1.274 10 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 10 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 11 A N 0.294 123.111 122.820 -0.004 0.000 2.014 11 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 11 A C 2.057 179.637 177.584 -0.005 0.000 1.163 11 A CA 2.068 54.102 52.037 -0.005 0.000 0.652 11 A CB -0.824 18.174 19.000 -0.004 0.000 0.808 11 A HN 1.732 nan 8.150 nan 0.000 0.449 12 A N -0.434 122.383 122.820 -0.006 0.000 2.248 12 A HA 0.370 4.689 4.320 -0.000 0.000 0.210 12 A C 2.033 179.613 177.584 -0.007 0.000 1.174 12 A CA 1.206 53.238 52.037 -0.007 0.000 0.750 12 A CB -0.638 18.358 19.000 -0.008 0.000 0.780 12 A HN 0.844 nan 8.150 nan 0.000 0.478 13 A N -0.535 122.282 122.820 -0.006 0.000 2.016 13 A HA 0.338 4.657 4.320 -0.000 0.000 0.217 13 A C 2.260 179.840 177.584 -0.006 0.000 1.162 13 A CA 1.371 53.404 52.037 -0.006 0.000 0.662 13 A CB -0.450 18.547 19.000 -0.005 0.000 0.812 13 A HN 0.876 nan 8.150 nan 0.000 0.450 14 A N -0.480 122.336 122.820 -0.006 0.000 2.021 14 A HA 0.424 4.743 4.320 -0.000 0.000 0.216 14 A C 2.303 179.883 177.584 -0.007 0.000 1.163 14 A CA 1.301 53.334 52.037 -0.006 0.000 0.676 14 A CB -0.579 18.418 19.000 -0.005 0.000 0.818 14 A HN 0.837 nan 8.150 nan 0.000 0.453 15 A N -0.204 122.612 122.820 -0.008 0.000 2.016 15 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 15 A C 2.312 179.890 177.584 -0.010 0.000 1.162 15 A CA 1.470 53.501 52.037 -0.009 0.000 0.662 15 A CB -0.620 18.374 19.000 -0.010 0.000 0.812 15 A HN 0.873 nan 8.150 nan 0.000 0.450 16 A N -0.313 122.502 122.820 -0.009 0.000 2.014 16 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 16 A C 2.299 179.878 177.584 -0.009 0.000 1.163 16 A CA 1.480 53.511 52.037 -0.009 0.000 0.652 16 A CB -0.598 18.397 19.000 -0.008 0.000 0.808 16 A HN 0.890 nan 8.150 nan 0.000 0.449 17 A N -0.499 122.316 122.820 -0.008 0.000 2.067 17 A HA 0.379 4.699 4.320 -0.000 0.000 0.217 17 A C 2.245 179.824 177.584 -0.009 0.000 1.156 17 A CA 1.398 53.431 52.037 -0.008 0.000 0.683 17 A CB -0.512 18.484 19.000 -0.007 0.000 0.808 17 A HN 0.864 nan 8.150 nan 0.000 0.455 18 A N -0.536 122.279 122.820 -0.010 0.000 2.072 18 A HA 0.435 4.755 4.320 -0.000 0.000 0.216 18 A C 2.269 179.846 177.584 -0.012 0.000 1.156 18 A CA 1.271 53.302 52.037 -0.011 0.000 0.701 18 A CB -0.516 18.478 19.000 -0.011 0.000 0.816 18 A HN 0.798 nan 8.150 nan 0.000 0.458 19 A N -0.100 122.713 122.820 -0.012 0.000 1.930 19 A HA 0.328 4.648 4.320 -0.000 0.000 0.215 19 A C 2.343 179.920 177.584 -0.013 0.000 1.176 19 A CA 1.462 53.491 52.037 -0.014 0.000 0.632 19 A CB -0.702 18.290 19.000 -0.013 0.000 0.819 19 A HN 0.901 nan 8.150 nan 0.000 0.445 20 A N -0.388 122.425 122.820 -0.011 0.000 2.066 20 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 20 A C 2.247 179.824 177.584 -0.011 0.000 1.157 20 A CA 1.565 53.595 52.037 -0.010 0.000 0.670 20 A CB -0.555 18.440 19.000 -0.009 0.000 0.804 20 A HN 0.903 nan 8.150 nan 0.000 0.453 21 A N -0.690 122.123 122.820 -0.011 0.000 2.072 21 A HA 0.449 4.769 4.320 -0.000 0.000 0.216 21 A C 2.254 179.830 177.584 -0.014 0.000 1.156 21 A CA 1.256 53.286 52.037 -0.012 0.000 0.701 21 A CB -0.485 18.509 19.000 -0.011 0.000 0.816 21 A HN 0.804 nan 8.150 nan 0.000 0.458 22 A N -0.178 122.633 122.820 -0.015 0.000 1.970 22 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 22 A C 2.345 179.919 177.584 -0.017 0.000 1.170 22 A CA 1.396 53.422 52.037 -0.017 0.000 0.645 22 A CB -0.679 18.310 19.000 -0.019 0.000 0.816 22 A HN 0.864 nan 8.150 nan 0.000 0.447 23 A N -0.195 122.617 122.820 -0.015 0.000 2.014 23 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 23 A C 2.316 179.892 177.584 -0.012 0.000 1.163 23 A CA 1.611 53.640 52.037 -0.013 0.000 0.652 23 A CB -0.642 18.351 19.000 -0.012 0.000 0.808 23 A HN 0.914 nan 8.150 nan 0.000 0.449 24 A N -0.530 122.283 122.820 -0.012 0.000 2.067 24 A HA 0.374 4.694 4.320 -0.000 0.000 0.217 24 A C 2.280 179.857 177.584 -0.013 0.000 1.156 24 A CA 1.422 53.452 52.037 -0.012 0.000 0.683 24 A CB -0.540 18.453 19.000 -0.011 0.000 0.808 24 A HN 0.861 nan 8.150 nan 0.000 0.455 25 A N -0.383 122.428 122.820 -0.015 0.000 2.021 25 A HA 0.394 4.713 4.320 -0.000 0.000 0.216 25 A C 2.327 179.900 177.584 -0.018 0.000 1.163 25 A CA 1.351 53.378 52.037 -0.017 0.000 0.676 25 A CB -0.604 18.384 19.000 -0.020 0.000 0.818 25 A HN 0.832 nan 8.150 nan 0.000 0.453 26 A N -0.082 122.728 122.820 -0.017 0.000 1.968 26 A HA 0.298 4.618 4.320 -0.000 0.000 0.217 26 A C 2.341 179.917 177.584 -0.014 0.000 1.169 26 A CA 1.527 53.554 52.037 -0.016 0.000 0.638 26 A CB -0.724 18.267 19.000 -0.015 0.000 0.812 26 A HN 0.936 nan 8.150 nan 0.000 0.446 27 A N -0.457 122.355 122.820 -0.013 0.000 2.119 27 A HA 0.311 4.631 4.320 -0.000 0.000 0.217 27 A C 2.244 179.821 177.584 -0.012 0.000 1.153 27 A CA 1.580 53.610 52.037 -0.011 0.000 0.692 27 A CB -0.539 18.455 19.000 -0.010 0.000 0.799 27 A HN 0.878 nan 8.150 nan 0.000 0.458 28 A N -0.644 122.168 122.820 -0.013 0.000 1.984 28 A HA 0.527 4.847 4.320 -0.000 0.000 0.214 28 A C 1.992 179.567 177.584 -0.015 0.000 1.173 28 A CA 1.319 53.348 52.037 -0.014 0.000 0.673 28 A CB -0.524 18.467 19.000 -0.015 0.000 0.830 28 A HN 0.731 nan 8.150 nan 0.000 0.453 29 A N -1.564 121.246 122.820 -0.017 0.000 3.909 29 A HA 0.595 4.915 4.320 -0.000 0.000 0.180 29 A C 1.996 179.571 177.584 -0.015 0.000 1.812 29 A CA 1.383 53.409 52.037 -0.018 0.000 1.557 29 A CB -1.115 17.872 19.000 -0.022 0.000 1.216 29 A HN 1.974 nan 8.150 nan 0.000 0.386 30 A N -1.817 120.995 122.820 -0.014 0.000 1.315 30 A HA -0.206 4.114 4.320 -0.000 0.000 0.333 30 A C 2.195 179.773 177.584 -0.010 0.000 1.730 30 A CA 3.069 55.099 52.037 -0.010 0.000 1.091 30 A CB -2.134 16.861 19.000 -0.009 0.000 1.471 30 A HN 2.341 nan 8.150 nan 0.000 0.722 31 A N -0.345 122.469 122.820 -0.011 0.000 2.239 31 A HA 0.528 4.847 4.320 -0.000 0.000 0.209 31 A C 2.203 179.778 177.584 -0.015 0.000 1.171 31 A CA 1.514 53.544 52.037 -0.012 0.000 0.768 31 A CB -0.986 18.007 19.000 -0.012 0.000 0.790 31 A HN 2.157 nan 8.150 nan 0.000 0.478 32 A N -0.237 122.574 122.820 -0.016 0.000 1.930 32 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 32 A C 2.377 179.950 177.584 -0.019 0.000 1.176 32 A CA 1.412 53.438 52.037 -0.019 0.000 0.632 32 A CB -0.670 18.318 19.000 -0.020 0.000 0.819 32 A HN 0.869 nan 8.150 nan 0.000 0.445 33 A N -0.053 122.758 122.820 -0.015 0.000 1.897 33 A HA 0.259 4.578 4.320 -0.000 0.000 0.215 33 A C 2.423 180.000 177.584 -0.011 0.000 1.181 33 A CA 1.737 53.767 52.037 -0.011 0.000 0.620 33 A CB -0.856 18.141 19.000 -0.005 0.000 0.821 33 A HN 0.963 nan 8.150 nan 0.000 0.443 34 A N -0.358 122.455 122.820 -0.012 0.000 2.015 34 A HA 0.279 4.599 4.320 -0.000 0.000 0.219 34 A C 2.342 179.912 177.584 -0.023 0.000 1.163 34 A CA 1.666 53.695 52.037 -0.014 0.000 0.646 34 A CB -0.669 18.324 19.000 -0.012 0.000 0.806 34 A HN 0.932 nan 8.150 nan 0.000 0.448 35 A N -0.454 122.351 122.820 -0.024 0.000 2.016 35 A HA 0.349 4.668 4.320 -0.000 0.000 0.217 35 A C 2.329 179.891 177.584 -0.037 0.000 1.162 35 A CA 1.499 53.518 52.037 -0.029 0.000 0.662 35 A CB -0.590 18.394 19.000 -0.026 0.000 0.812 35 A HN 0.874 nan 8.150 nan 0.000 0.450 36 A N -0.327 122.472 122.820 -0.034 0.000 1.975 36 A HA 0.380 4.700 4.320 -0.000 0.000 0.215 36 A C 2.368 179.920 177.584 -0.053 0.000 1.170 36 A CA 1.377 53.390 52.037 -0.040 0.000 0.656 36 A CB -0.697 18.286 19.000 -0.027 0.000 0.821 36 A HN 0.865 nan 8.150 nan 0.000 0.449 37 A N 0.012 122.807 122.820 -0.042 0.000 1.930 37 A HA 0.218 4.537 4.320 -0.000 0.000 0.217 37 A C 2.354 179.894 177.584 -0.073 0.000 1.175 37 A CA 1.753 53.762 52.037 -0.046 0.000 0.627 37 A CB -0.739 18.247 19.000 -0.023 0.000 0.815 37 A HN 0.968 nan 8.150 nan 0.000 0.443 38 A N -0.675 122.106 122.820 -0.066 0.000 2.066 38 A HA 0.365 4.685 4.320 -0.000 0.000 0.218 38 A C 2.249 179.775 177.584 -0.096 0.000 1.157 38 A CA 1.491 53.483 52.037 -0.074 0.000 0.670 38 A CB -0.524 18.444 19.000 -0.053 0.000 0.804 38 A HN 0.882 nan 8.150 nan 0.000 0.453 39 A N -0.552 122.207 122.820 -0.101 0.000 1.984 39 A HA 0.439 4.759 4.320 -0.000 0.000 0.214 39 A C 2.308 179.780 177.584 -0.186 0.000 1.173 39 A CA 1.278 53.246 52.037 -0.115 0.000 0.673 39 A CB -0.558 18.391 19.000 -0.086 0.000 0.830 39 A HN 0.810 nan 8.150 nan 0.000 0.453 40 A N -0.152 122.526 122.820 -0.236 0.000 1.970 40 A HA 0.350 4.670 4.320 -0.000 0.000 0.216 40 A C 2.353 179.592 177.584 -0.574 0.000 1.170 40 A CA 1.480 53.241 52.037 -0.459 0.000 0.645 40 A CB -0.698 18.110 19.000 -0.321 0.000 0.816 40 A HN 0.883 nan 8.150 nan 0.000 0.447 41 A N -0.263 122.371 122.820 -0.310 0.000 2.014 41 A HA 0.311 4.631 4.320 -0.000 0.000 0.218 41 A C 2.243 179.686 177.584 -0.235 0.000 1.163 41 A CA 1.515 53.396 52.037 -0.261 0.000 0.652 41 A CB -0.616 18.288 19.000 -0.159 0.000 0.808 41 A HN 0.951 nan 8.150 nan 0.000 0.449 42 A N -0.783 121.919 122.820 -0.197 0.000 2.208 42 A HA 0.454 4.774 4.320 -0.000 0.000 0.209 42 A C 2.116 179.606 177.584 -0.156 0.000 1.161 42 A CA 1.246 53.194 52.037 -0.147 0.000 0.782 42 A CB -0.450 18.484 19.000 -0.109 0.000 0.816 42 A HN 0.795 nan 8.150 nan 0.000 0.477 43 A N -0.407 122.271 122.820 -0.237 0.000 1.984 43 A HA 0.433 4.753 4.320 -0.000 0.000 0.214 43 A C 2.338 179.853 177.584 -0.115 0.000 1.173 43 A CA 1.243 53.163 52.037 -0.196 0.000 0.673 43 A CB -0.640 18.185 19.000 -0.292 0.000 0.830 43 A HN 0.795 nan 8.150 nan 0.000 0.453 44 A N 0.085 122.801 122.820 -0.174 0.000 1.898 44 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 44 A C 2.401 179.908 177.584 -0.128 0.000 1.181 44 A CA 1.761 53.722 52.037 -0.126 0.000 0.620 44 A CB -0.842 17.869 19.000 -0.481 0.000 0.819 44 A HN 0.960 nan 8.150 nan 0.000 0.442 45 A N -0.458 122.277 122.820 -0.142 0.000 2.014 45 A HA 0.316 4.636 4.320 -0.000 0.000 0.218 45 A C 2.277 179.831 177.584 -0.050 0.000 1.163 45 A CA 1.558 53.544 52.037 -0.084 0.000 0.652 45 A CB -0.624 18.325 19.000 -0.085 0.000 0.808 45 A HN 0.953 nan 8.150 nan 0.000 0.449 46 A N -0.619 122.169 122.820 -0.053 0.000 2.119 46 A HA 0.412 4.732 4.320 -0.000 0.000 0.216 46 A C 2.231 179.808 177.584 -0.012 0.000 1.152 46 A CA 1.322 53.340 52.037 -0.032 0.000 0.708 46 A CB -0.487 18.490 19.000 -0.038 0.000 0.805 46 A HN 0.809 nan 8.150 nan 0.000 0.460 47 A N -0.212 122.607 122.820 -0.001 0.000 1.935 47 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 47 A C 2.388 179.987 177.584 0.026 0.000 1.178 47 A CA 1.395 53.445 52.037 0.022 0.000 0.640 47 A CB -0.721 18.308 19.000 0.048 0.000 0.825 47 A HN 0.823 nan 8.150 nan 0.000 0.447 48 A N 0.075 122.909 122.820 0.024 0.000 1.898 48 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 48 A C 2.416 180.010 177.584 0.017 0.000 1.181 48 A CA 1.830 53.885 52.037 0.029 0.000 0.620 48 A CB -0.901 18.117 19.000 0.029 0.000 0.819 48 A HN 1.000 nan 8.150 nan 0.000 0.442 49 A N -0.587 122.236 122.820 0.005 0.000 2.066 49 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 49 A C 2.259 179.845 177.584 0.004 0.000 1.157 49 A CA 1.577 53.615 52.037 0.002 0.000 0.670 49 A CB -0.591 18.406 19.000 -0.006 0.000 0.804 49 A HN 0.934 nan 8.150 nan 0.000 0.453 50 A N -0.561 122.263 122.820 0.007 0.000 2.021 50 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 50 A C 2.302 179.893 177.584 0.013 0.000 1.163 50 A CA 1.304 53.346 52.037 0.008 0.000 0.676 50 A CB -0.541 18.464 19.000 0.008 0.000 0.818 50 A HN 0.801 nan 8.150 nan 0.000 0.453 51 A N 0.006 122.837 122.820 0.018 0.000 1.898 51 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 51 A C 2.430 180.025 177.584 0.018 0.000 1.183 51 A CA 1.595 53.645 52.037 0.021 0.000 0.622 51 A CB -0.836 18.180 19.000 0.028 0.000 0.824 51 A HN 0.880 nan 8.150 nan 0.000 0.444 52 A N -0.053 122.776 122.820 0.015 0.000 1.898 52 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 52 A C 2.459 180.049 177.584 0.010 0.000 1.181 52 A CA 1.917 53.962 52.037 0.012 0.000 0.620 52 A CB -0.896 18.110 19.000 0.010 0.000 0.819 52 A HN 0.968 nan 8.150 nan 0.000 0.442 53 A N -0.680 122.145 122.820 0.009 0.000 1.930 53 A HA 0.412 4.732 4.320 -0.000 0.000 0.217 53 A C 1.517 179.107 177.584 0.009 0.000 1.175 53 A CA 1.451 53.493 52.037 0.007 0.000 0.627 53 A CB -0.476 18.527 19.000 0.005 0.000 0.815 53 A HN 1.233 nan 8.150 nan 0.000 0.443 54 A N -0.923 121.903 122.820 0.011 0.000 2.938 54 A HA 0.669 4.989 4.320 -0.000 0.000 0.344 54 A C 1.055 178.649 177.584 0.016 0.000 1.142 54 A CA 0.385 52.431 52.037 0.013 0.000 0.841 54 A CB -0.096 18.912 19.000 0.014 0.000 1.083 54 A HN 0.806 nan 8.150 nan 0.000 0.479 55 A N 1.321 124.151 122.820 0.016 0.000 1.930 55 A HA 0.303 4.623 4.320 -0.000 0.000 0.217 55 A C 1.602 179.198 177.584 0.020 0.000 1.175 55 A CA 1.430 53.477 52.037 0.017 0.000 0.627 55 A CB -0.243 18.766 19.000 0.015 0.000 0.815 55 A HN 1.608 nan 8.150 nan 0.000 0.443 56 A N -0.451 122.380 122.820 0.019 0.000 2.922 56 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 56 A C 0.444 178.042 177.584 0.024 0.000 1.588 56 A CA 0.488 52.538 52.037 0.021 0.000 1.288 56 A CB -1.045 17.966 19.000 0.019 0.000 1.130 56 A HN 1.191 nan 8.150 nan 0.000 0.557 57 A N 0.913 123.750 122.820 0.028 0.000 4.208 57 A HA 1.031 5.351 4.320 -0.000 0.000 0.243 57 A C -0.124 177.484 177.584 0.040 0.000 0.946 57 A CA 0.022 52.077 52.037 0.031 0.000 0.652 57 A CB 0.273 19.289 19.000 0.026 0.000 1.617 57 A HN 2.233 nan 8.150 nan 0.000 0.824 58 A N -2.514 120.333 122.820 0.045 0.000 2.564 58 A HA 0.874 5.194 4.320 -0.000 0.000 0.291 58 A C -0.201 177.420 177.584 0.062 0.000 1.102 58 A CA 0.160 52.235 52.037 0.063 0.000 0.660 58 A CB 0.100 19.145 19.000 0.077 0.000 1.283 58 A HN 2.427 nan 8.150 nan 0.000 0.430 59 A N -0.984 121.893 122.820 0.096 0.000 2.298 59 A HA 0.980 5.299 4.320 -0.000 0.000 0.302 59 A C 0.511 178.098 177.584 0.005 0.000 1.177 59 A CA -0.023 52.057 52.037 0.073 0.000 0.912 59 A CB 0.801 19.906 19.000 0.175 0.000 1.331 59 A HN 2.520 nan 8.150 nan 0.000 0.504 84 V N 2.143 122.054 119.914 -0.005 0.000 3.109 84 V HA 0.683 4.803 4.120 -0.000 0.000 0.317 84 V C -0.288 175.995 176.094 0.316 0.000 1.074 84 V CA -0.365 62.098 62.300 0.272 0.000 1.033 84 V CB 1.580 33.551 31.823 0.246 0.000 1.111 84 V HN 0.733 nan 8.190 nan 0.000 0.458 85 F N -0.041 119.997 119.950 0.148 0.000 3.305 85 F HA 0.883 5.410 4.527 -0.000 0.000 0.330 85 F C -0.798 175.044 175.800 0.071 0.000 1.233 85 F CA -1.085 56.956 58.000 0.068 0.000 0.962 85 F CB 1.466 40.481 39.000 0.025 0.000 1.540 85 F HN 0.469 nan 8.300 nan 0.000 0.524 86 V N 1.333 120.749 119.914 -0.831 0.000 3.236 86 V HA 0.717 4.837 4.120 -0.000 0.000 0.287 86 V C -1.748 173.809 176.094 -0.894 0.000 1.491 86 V CA -0.217 61.755 62.300 -0.547 0.000 1.037 86 V CB 1.988 33.640 31.823 -0.284 0.000 1.160 86 V HN 0.757 nan 8.190 nan 0.000 0.453 87 V N 3.059 122.748 119.914 -0.375 0.000 3.426 87 V HA 0.791 4.911 4.120 -0.000 0.000 0.305 87 V C -0.538 175.520 176.094 -0.061 0.000 1.350 87 V CA -1.039 61.119 62.300 -0.237 0.000 1.013 87 V CB 2.036 33.804 31.823 -0.091 0.000 1.191 87 V HN 0.914 nan 8.190 nan 0.000 0.479 88 R N -0.708 119.820 120.500 0.047 0.000 2.584 88 R HA 0.597 4.936 4.340 -0.000 0.000 0.276 88 R C -1.099 175.291 176.300 0.148 0.000 1.046 88 R CA -0.339 55.822 56.100 0.102 0.000 0.906 88 R CB 2.049 32.408 30.300 0.099 0.000 1.215 88 R HN 0.620 nan 8.270 nan 0.000 0.449 89 I N 1.833 122.481 120.570 0.131 0.000 3.534 89 I HA 0.221 4.390 4.170 -0.000 0.000 0.251 89 I C 0.595 176.677 176.117 -0.059 0.000 1.136 89 I CA 0.490 61.794 61.300 0.007 0.000 1.475 89 I CB -0.233 37.708 38.000 -0.097 0.000 1.526 89 I HN 0.435 nan 8.210 nan 0.000 0.454 90 K N 0.656 121.081 120.400 0.041 0.000 2.126 90 K HA 0.475 4.794 4.320 -0.000 0.000 0.257 90 K C 0.475 177.120 176.600 0.075 0.000 1.007 90 K CA -0.098 56.189 56.287 0.001 0.000 0.928 90 K CB 0.645 33.096 32.500 -0.080 0.000 1.013 90 K HN 0.212 nan 8.250 nan 0.000 0.473 91 G N 1.411 110.241 108.800 0.051 0.000 2.516 91 G HA2 0.072 4.032 3.960 -0.000 0.000 0.276 91 G HA3 0.072 4.032 3.960 -0.000 0.000 0.276 91 G C 0.688 175.637 174.900 0.082 0.000 1.390 91 G CA -0.469 44.665 45.100 0.057 0.000 1.050 91 G HN 0.754 nan 8.290 nan 0.000 0.519 92 I N -0.724 119.877 120.570 0.052 0.000 2.480 92 I HA 0.040 4.209 4.170 -0.000 0.000 0.251 92 I C 0.720 176.851 176.117 0.024 0.000 1.124 92 I CA 0.059 61.379 61.300 0.033 0.000 1.444 92 I CB -0.077 37.937 38.000 0.022 0.000 1.098 92 I HN 0.379 nan 8.210 nan 0.000 0.428 93 N N 1.349 120.067 118.700 0.031 0.000 2.347 93 N HA 0.153 4.893 4.740 -0.000 0.000 0.253 93 N C -0.683 174.854 175.510 0.045 0.000 1.274 93 N CA -0.308 52.756 53.050 0.023 0.000 0.941 93 N CB 0.264 38.761 38.487 0.017 0.000 1.200 93 N HN -0.043 nan 8.380 nan 0.000 0.514 94 K N -0.172 120.247 120.400 0.032 0.000 3.898 94 K HA -0.152 4.167 4.320 -0.000 0.000 0.282 94 K C -1.200 175.450 176.600 0.085 0.000 1.014 94 K CA 0.351 56.667 56.287 0.048 0.000 0.848 94 K CB -1.894 30.632 32.500 0.044 0.000 1.469 94 K HN 0.580 nan 8.250 nan 0.000 0.446 95 I N -2.290 118.285 120.570 0.009 0.000 2.497 95 I HA 0.415 4.584 4.170 -0.000 0.000 0.284 95 I C -2.441 173.635 176.117 -0.068 0.000 1.060 95 I CA -2.625 58.631 61.300 -0.074 0.000 1.071 95 I CB 1.613 39.493 38.000 -0.200 0.000 1.216 95 I HN -0.178 nan 8.210 nan 0.000 0.442 96 P HA 0.233 nan 4.420 nan 0.000 0.274 96 P C -1.951 175.308 177.300 -0.067 0.000 1.260 96 P CA -1.144 61.930 63.100 -0.043 0.000 0.793 96 P CB 0.080 31.767 31.700 -0.021 0.000 1.048 97 P HA -0.027 nan 4.420 nan 0.000 0.233 97 P C 0.719 177.980 177.300 -0.065 0.000 1.167 97 P CA 1.290 64.354 63.100 -0.059 0.000 0.770 97 P CB 0.303 31.977 31.700 -0.043 0.000 0.837 98 K N 0.077 120.440 120.400 -0.061 0.000 2.021 98 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 98 K C -0.464 176.083 176.600 -0.089 0.000 1.047 98 K CA 1.400 57.652 56.287 -0.058 0.000 0.943 98 K CB -1.484 30.994 32.500 -0.036 0.000 0.725 98 K HN 0.182 nan 8.250 nan 0.000 0.439 99 P HA -0.094 nan 4.420 nan 0.000 0.223 99 P C 0.879 178.040 177.300 -0.232 0.000 1.151 99 P CA 1.046 64.002 63.100 -0.239 0.000 0.787 99 P CB 0.129 31.545 31.700 -0.472 0.000 0.788 100 R N 0.102 120.498 120.500 -0.173 0.000 2.115 100 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 100 R C 1.928 178.160 176.300 -0.112 0.000 1.100 100 R CA 1.228 57.241 56.100 -0.145 0.000 0.980 100 R CB -0.109 30.125 30.300 -0.110 0.000 0.875 100 R HN 0.063 nan 8.270 nan 0.000 0.445 101 K N -0.216 120.127 120.400 -0.095 0.000 2.002 101 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 101 K C 1.855 178.406 176.600 -0.080 0.000 1.048 101 K CA 1.816 58.056 56.287 -0.077 0.000 0.930 101 K CB -0.075 32.387 32.500 -0.063 0.000 0.714 101 K HN 0.167 nan 8.250 nan 0.000 0.438 102 V N -0.830 119.031 119.914 -0.088 0.000 3.217 102 V HA -0.039 4.081 4.120 -0.000 0.000 0.264 102 V C 1.686 177.728 176.094 -0.087 0.000 1.135 102 V CA 1.148 63.400 62.300 -0.081 0.000 1.142 102 V CB -0.634 31.145 31.823 -0.073 0.000 0.754 102 V HN 0.171 nan 8.190 nan 0.000 0.484 103 L N -0.244 120.914 121.223 -0.108 0.000 2.418 103 L HA -0.001 4.339 4.340 -0.000 0.000 0.218 103 L C 2.676 179.497 176.870 -0.081 0.000 1.125 103 L CA 1.164 55.943 54.840 -0.100 0.000 0.835 103 L CB -0.384 41.595 42.059 -0.134 0.000 0.953 103 L HN 0.406 nan 8.230 nan 0.000 0.454 104 Q N 0.616 120.367 119.800 -0.083 0.000 1.975 104 Q HA -0.251 4.089 4.340 -0.000 0.000 0.205 104 Q C 1.751 177.699 176.000 -0.087 0.000 0.990 104 Q CA 1.793 57.547 55.803 -0.082 0.000 0.845 104 Q CB -0.097 28.595 28.738 -0.077 0.000 0.913 104 Q HN 0.338 nan 8.270 nan 0.000 0.420 105 L N 1.138 122.311 121.223 -0.083 0.000 2.660 105 L HA 0.089 4.429 4.340 -0.000 0.000 0.238 105 L C 1.200 178.024 176.870 -0.077 0.000 1.161 105 L CA 0.387 55.172 54.840 -0.092 0.000 0.937 105 L CB 0.088 42.095 42.059 -0.087 0.000 1.122 105 L HN 0.295 nan 8.230 nan 0.000 0.435 106 L N -0.723 120.468 121.223 -0.053 0.000 2.162 106 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 106 L C 0.516 177.400 176.870 0.023 0.000 1.086 106 L CA -0.182 54.655 54.840 -0.005 0.000 0.778 106 L CB -0.149 41.913 42.059 0.004 0.000 0.928 106 L HN 0.197 nan 8.230 nan 0.000 0.446 107 R N 0.923 121.397 120.500 -0.044 0.000 2.983 107 R HA -0.094 4.246 4.340 -0.000 0.000 0.272 107 R C -0.936 175.371 176.300 0.011 0.000 0.926 107 R CA 0.515 56.564 56.100 -0.085 0.000 0.667 107 R CB -2.083 28.058 30.300 -0.266 0.000 1.540 107 R HN 0.330 nan 8.270 nan 0.000 0.467 108 L N 0.563 121.792 121.223 0.011 0.000 2.528 108 L HA 0.342 4.682 4.340 -0.000 0.000 0.267 108 L C 0.769 177.653 176.870 0.023 0.000 0.961 108 L CA -0.402 54.466 54.840 0.046 0.000 0.866 108 L CB 2.134 44.226 42.059 0.055 0.000 1.248 108 L HN 0.381 nan 8.230 nan 0.000 0.404 109 T N 2.715 117.287 114.554 0.031 0.000 3.397 109 T HA 0.306 4.656 4.350 -0.000 0.000 0.197 109 T C 0.917 175.636 174.700 0.032 0.000 0.837 109 T CA -0.041 62.071 62.100 0.020 0.000 2.001 109 T CB 0.105 68.984 68.868 0.018 0.000 1.845 109 T HN 0.480 nan 8.240 nan 0.000 0.444 110 R N 0.147 120.671 120.500 0.041 0.000 2.517 110 R HA 0.456 4.796 4.340 -0.000 0.000 0.250 110 R C 0.220 176.564 176.300 0.073 0.000 1.213 110 R CA -0.763 55.368 56.100 0.052 0.000 1.146 110 R CB 0.292 30.621 30.300 0.049 0.000 1.279 110 R HN 0.297 nan 8.270 nan 0.000 0.597 111 I N 1.779 122.401 120.570 0.086 0.000 2.882 111 I HA -0.136 4.034 4.170 -0.000 0.000 0.286 111 I C 0.379 176.582 176.117 0.144 0.000 1.139 111 I CA 0.670 62.037 61.300 0.112 0.000 1.379 111 I CB 0.566 38.631 38.000 0.107 0.000 1.410 111 I HN 0.742 nan 8.210 nan 0.000 0.594 112 N N 2.108 120.916 118.700 0.180 0.000 2.649 112 N HA -0.210 4.530 4.740 -0.000 0.000 0.214 112 N C 0.580 176.182 175.510 0.154 0.000 1.042 112 N CA 1.441 54.610 53.050 0.197 0.000 1.906 112 N CB -0.954 37.651 38.487 0.197 0.000 0.898 112 N HN 0.635 nan 8.380 nan 0.000 0.532 113 S N 0.589 116.373 115.700 0.140 0.000 2.552 113 S HA 0.430 4.900 4.470 -0.000 0.000 0.289 113 S C 0.432 175.109 174.600 0.129 0.000 1.304 113 S CA 0.601 58.888 58.200 0.146 0.000 1.063 113 S CB 0.584 63.854 63.200 0.116 0.000 0.848 113 S HN 0.583 nan 8.310 nan 0.000 0.499 114 G N 2.495 111.387 108.800 0.154 0.000 2.753 114 G HA2 0.505 4.464 3.960 -0.000 0.000 0.297 114 G HA3 0.505 4.464 3.960 -0.000 0.000 0.297 114 G C -0.663 174.319 174.900 0.137 0.000 1.430 114 G CA -0.504 44.636 45.100 0.067 0.000 1.040 114 G HN 0.741 nan 8.290 nan 0.000 0.530 115 T N -0.113 114.521 114.554 0.134 0.000 2.849 115 T HA 0.683 5.032 4.350 -0.000 0.000 0.276 115 T C -0.917 173.910 174.700 0.211 0.000 0.971 115 T CA -0.410 61.891 62.100 0.335 0.000 0.949 115 T CB 0.474 69.571 68.868 0.382 0.000 1.093 115 T HN 0.175 nan 8.240 nan 0.000 0.545 116 F N 2.284 122.550 119.950 0.527 0.000 2.325 116 F HA 0.418 4.945 4.527 -0.000 0.000 0.369 116 F C 0.555 176.526 175.800 0.285 0.000 1.095 116 F CA -0.802 57.486 58.000 0.480 0.000 1.082 116 F CB 0.952 40.247 39.000 0.492 0.000 1.289 116 F HN 0.355 nan 8.300 nan 0.000 0.462 117 V N 1.057 121.120 119.914 0.249 0.000 3.336 117 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 117 V C 0.149 176.292 176.094 0.082 0.000 1.073 117 V CA -1.040 61.308 62.300 0.081 0.000 1.074 117 V CB 0.827 32.651 31.823 0.002 0.000 1.161 117 V HN 0.595 nan 8.190 nan 0.000 0.460 118 K N 0.920 121.320 120.400 0.001 0.000 2.098 118 K HA 0.680 5.000 4.320 -0.000 0.000 0.244 118 K C -0.758 175.842 176.600 0.001 0.000 1.014 118 K CA -0.614 55.674 56.287 0.001 0.000 0.917 118 K CB 1.715 34.194 32.500 -0.034 0.000 1.072 118 K HN 0.996 nan 8.250 nan 0.000 0.477 119 V N 0.163 120.079 119.914 0.003 0.000 2.653 119 V HA 0.358 4.477 4.120 -0.000 0.000 0.298 119 V C -0.768 175.323 176.094 -0.005 0.000 1.097 119 V CA 0.419 62.716 62.300 -0.004 0.000 0.908 119 V CB 1.468 33.296 31.823 0.009 0.000 1.024 119 V HN 1.211 nan 8.190 nan 0.000 0.435 120 T N 4.368 118.916 114.554 -0.011 0.000 2.600 120 T HA 0.250 4.600 4.350 -0.000 0.000 0.201 120 T C 0.742 175.437 174.700 -0.007 0.000 0.897 120 T CA 0.676 62.772 62.100 -0.007 0.000 1.337 120 T CB 0.684 69.548 68.868 -0.008 0.000 1.978 120 T HN 0.541 nan 8.240 nan 0.000 0.425 121 K N 1.307 121.702 120.400 -0.008 0.000 2.021 121 K HA 0.348 4.668 4.320 -0.000 0.000 0.205 121 K C 0.968 177.558 176.600 -0.017 0.000 1.047 121 K CA 1.160 57.443 56.287 -0.008 0.000 0.943 121 K CB -0.980 31.517 32.500 -0.006 0.000 0.725 121 K HN 0.594 nan 8.250 nan 0.000 0.439 122 A N 1.438 124.245 122.820 -0.021 0.000 2.513 122 A HA 0.131 4.450 4.320 -0.000 0.000 0.274 122 A C 0.571 178.131 177.584 -0.041 0.000 1.115 122 A CA 1.484 53.503 52.037 -0.031 0.000 0.792 122 A CB -0.413 18.568 19.000 -0.031 0.000 1.053 122 A HN 0.612 nan 8.150 nan 0.000 0.515 123 T N 0.828 115.349 114.554 -0.055 0.000 5.083 123 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 123 T C 1.099 175.743 174.700 -0.095 0.000 2.118 123 T CA 0.460 62.508 62.100 -0.087 0.000 3.302 123 T CB -1.686 67.124 68.868 -0.097 0.000 0.485 123 T HN 0.464 nan 8.240 nan 0.000 0.712 124 L N 2.283 123.472 121.223 -0.055 0.000 2.007 124 L HA 0.107 4.447 4.340 -0.000 0.000 0.205 124 L C 2.743 179.598 176.870 -0.025 0.000 1.073 124 L CA 2.419 57.239 54.840 -0.034 0.000 0.744 124 L CB -0.269 41.784 42.059 -0.011 0.000 0.898 124 L HN 0.464 nan 8.230 nan 0.000 0.435 125 E N 0.179 120.365 120.200 -0.022 0.000 2.204 125 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 125 E C 2.083 178.668 176.600 -0.024 0.000 0.990 125 E CA 1.398 57.787 56.400 -0.018 0.000 0.821 125 E CB -0.876 28.813 29.700 -0.019 0.000 0.750 125 E HN 0.465 nan 8.360 nan 0.000 0.477 126 L N 0.472 121.671 121.223 -0.040 0.000 2.023 126 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 126 L C 1.522 178.370 176.870 -0.036 0.000 1.073 126 L CA 1.209 56.022 54.840 -0.046 0.000 0.745 126 L CB -0.167 41.854 42.059 -0.063 0.000 0.900 126 L HN 0.084 nan 8.230 nan 0.000 0.435 127 L N 0.892 122.082 121.223 -0.055 0.000 2.865 127 L HA 0.163 4.503 4.340 -0.000 0.000 0.233 127 L C 0.955 177.844 176.870 0.032 0.000 1.320 127 L CA 0.544 55.371 54.840 -0.021 0.000 1.225 127 L CB -0.750 41.219 42.059 -0.150 0.000 1.542 127 L HN 0.480 nan 8.230 nan 0.000 0.432 128 K N -0.635 119.782 120.400 0.029 0.000 2.757 128 K HA 0.062 4.382 4.320 -0.000 0.000 0.201 128 K C 1.385 178.009 176.600 0.040 0.000 1.495 128 K CA -0.341 55.972 56.287 0.044 0.000 1.090 128 K CB 0.642 33.158 32.500 0.026 0.000 1.796 128 K HN 0.137 nan 8.250 nan 0.000 0.523 129 L N 2.832 124.068 121.223 0.022 0.000 1.950 129 L HA 0.102 4.441 4.340 -0.000 0.000 0.210 129 L C 1.550 178.447 176.870 0.046 0.000 1.079 129 L CA 1.789 56.641 54.840 0.020 0.000 0.754 129 L CB -0.512 41.543 42.059 -0.007 0.000 0.889 129 L HN 0.411 nan 8.230 nan 0.000 0.433 130 I N -1.649 118.943 120.570 0.036 0.000 2.571 130 I HA 0.124 4.294 4.170 -0.000 0.000 0.282 130 I C 1.290 177.447 176.117 0.068 0.000 1.085 130 I CA -0.132 61.223 61.300 0.092 0.000 1.677 130 I CB 0.121 38.138 38.000 0.029 0.000 1.460 130 I HN 0.239 nan 8.210 nan 0.000 0.693 131 E N 4.033 124.242 120.200 0.015 0.000 2.042 131 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 131 E C -0.813 175.553 176.600 -0.390 0.000 0.974 131 E CA 0.889 57.250 56.400 -0.065 0.000 0.806 131 E CB -0.786 28.903 29.700 -0.018 0.000 0.769 131 E HN 0.415 nan 8.360 nan 0.000 0.451 132 P HA -0.034 nan 4.420 nan 0.000 0.247 132 P C 0.097 176.676 177.300 -1.202 0.000 1.225 132 P CA 0.857 63.082 63.100 -1.459 0.000 0.768 132 P CB -0.096 31.103 31.700 -0.835 0.000 1.020 133 Y N 0.285 120.364 120.300 -0.368 0.000 2.447 133 Y HA 0.074 4.624 4.550 -0.000 0.000 0.286 133 Y C 1.495 177.433 175.900 0.063 0.000 1.153 133 Y CA 0.292 58.328 58.100 -0.106 0.000 1.241 133 Y CB -0.146 38.267 38.460 -0.079 0.000 1.284 133 Y HN -0.288 nan 8.280 nan 0.000 0.520 134 V N -0.423 119.619 119.914 0.212 0.000 2.384 134 V HA 0.896 5.016 4.120 -0.000 0.000 0.287 134 V C -0.154 176.075 176.094 0.226 0.000 1.020 134 V CA -1.266 61.144 62.300 0.184 0.000 0.850 134 V CB 0.469 32.353 31.823 0.102 0.000 0.987 134 V HN 0.198 nan 8.190 nan 0.000 0.436 135 A N 5.078 128.037 122.820 0.232 0.000 2.239 135 A HA 1.033 5.353 4.320 -0.000 0.000 0.303 135 A C -0.446 177.239 177.584 0.168 0.000 1.114 135 A CA -0.205 51.942 52.037 0.184 0.000 0.871 135 A CB 0.997 20.013 19.000 0.026 0.000 1.201 135 A HN 1.685 nan 8.150 nan 0.000 0.506 136 Y N -3.812 116.455 120.300 -0.056 0.000 2.967 136 Y HA 0.811 5.361 4.550 -0.000 0.000 0.311 136 Y C 0.079 175.934 175.900 -0.076 0.000 1.555 136 Y CA -0.728 57.321 58.100 -0.085 0.000 1.084 136 Y CB 0.401 38.825 38.460 -0.059 0.000 1.508 136 Y HN 1.557 nan 8.280 nan 0.000 0.457 137 G N -0.967 107.935 108.800 0.170 0.000 2.315 137 G HA2 0.352 4.311 3.960 -0.000 0.000 0.294 137 G HA3 0.352 4.311 3.960 -0.000 0.000 0.294 137 G C -2.770 172.312 174.900 0.303 0.000 1.300 137 G CA -1.143 43.975 45.100 0.029 0.000 0.843 137 G HN 0.533 nan 8.290 nan 0.000 0.527 138 Y N 1.919 122.260 120.300 0.068 0.000 2.721 138 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 138 Y C -1.783 174.148 175.900 0.051 0.000 1.003 138 Y CA -3.067 55.077 58.100 0.073 0.000 1.275 138 Y CB 0.913 39.396 38.460 0.039 0.000 1.097 138 Y HN 0.303 nan 8.280 nan 0.000 0.514 139 P HA 0.223 nan 4.420 nan 0.000 0.277 139 P C 0.240 177.549 177.300 0.015 0.000 1.271 139 P CA -0.172 62.981 63.100 0.089 0.000 0.795 139 P CB 1.724 33.468 31.700 0.072 0.000 1.101 140 S N 0.034 115.692 115.700 -0.069 0.000 2.414 140 S HA 0.171 4.641 4.470 -0.000 0.000 0.267 140 S C 1.413 175.928 174.600 -0.142 0.000 1.165 140 S CA -0.036 58.082 58.200 -0.137 0.000 1.028 140 S CB -0.819 62.194 63.200 -0.311 0.000 1.154 140 S HN 0.571 nan 8.310 nan 0.000 0.472 141 Y N -1.215 119.030 120.300 -0.090 0.000 2.389 141 Y HA 0.408 4.958 4.550 -0.000 0.000 0.292 141 Y C 2.310 178.163 175.900 -0.079 0.000 1.117 141 Y CA 0.490 58.515 58.100 -0.125 0.000 1.195 141 Y CB -0.902 37.507 38.460 -0.085 0.000 1.076 141 Y HN 0.390 nan 8.280 nan 0.000 0.548 142 S N 0.104 115.530 115.700 -0.456 0.000 2.446 142 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 142 S C 1.797 176.296 174.600 -0.167 0.000 1.016 142 S CA 1.289 59.344 58.200 -0.242 0.000 0.943 142 S CB -0.502 62.504 63.200 -0.324 0.000 0.786 142 S HN 0.581 nan 8.310 nan 0.000 0.508 143 T N 2.359 116.800 114.554 -0.188 0.000 2.746 143 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 143 T C 0.798 175.439 174.700 -0.098 0.000 1.039 143 T CA 0.888 62.918 62.100 -0.117 0.000 1.142 143 T CB -0.148 68.663 68.868 -0.095 0.000 0.866 143 T HN 0.238 nan 8.240 nan 0.000 0.444 144 I N 1.788 122.278 120.570 -0.133 0.000 2.682 144 I HA 0.415 4.585 4.170 -0.000 0.000 0.302 144 I C 1.023 177.072 176.117 -0.113 0.000 1.180 144 I CA 0.192 61.395 61.300 -0.162 0.000 1.146 144 I CB -0.121 37.712 38.000 -0.278 0.000 1.756 144 I HN 0.155 nan 8.210 nan 0.000 0.559 145 R N 1.396 121.854 120.500 -0.070 0.000 2.756 145 R HA 0.156 4.495 4.340 -0.000 0.000 0.170 145 R C 1.485 177.772 176.300 -0.021 0.000 0.800 145 R CA 0.223 56.301 56.100 -0.037 0.000 1.052 145 R CB 0.412 30.702 30.300 -0.016 0.000 1.437 145 R HN 0.251 nan 8.270 nan 0.000 0.607 146 Q N 0.995 120.777 119.800 -0.031 0.000 2.167 146 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 146 Q C 2.069 178.110 176.000 0.068 0.000 0.970 146 Q CA 1.383 57.183 55.803 -0.004 0.000 0.855 146 Q CB 0.040 28.766 28.738 -0.020 0.000 0.911 146 Q HN 0.328 nan 8.270 nan 0.000 0.438 147 L N 0.364 121.607 121.223 0.034 0.000 1.989 147 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 147 L C 0.711 177.630 176.870 0.082 0.000 1.071 147 L CA 0.946 55.818 54.840 0.052 0.000 0.749 147 L CB 0.202 42.255 42.059 -0.011 0.000 0.890 147 L HN -0.008 nan 8.230 nan 0.000 0.431 148 V N 0.442 120.380 119.914 0.040 0.000 2.096 148 V HA 0.057 4.177 4.120 -0.000 0.000 0.259 148 V C -0.082 176.130 176.094 0.195 0.000 1.420 148 V CA 0.052 62.409 62.300 0.095 0.000 1.336 148 V CB -0.461 31.336 31.823 -0.043 0.000 1.394 148 V HN 0.446 nan 8.190 nan 0.000 0.494 149 Y N 2.732 123.042 120.300 0.017 0.000 3.140 149 Y HA 0.212 4.761 4.550 -0.000 0.000 0.142 149 Y C 1.862 177.748 175.900 -0.024 0.000 0.918 149 Y CA 0.446 58.550 58.100 0.007 0.000 1.896 149 Y CB 0.361 38.823 38.460 0.004 0.000 1.328 149 Y HN 0.240 nan 8.280 nan 0.000 0.257 150 K N 0.896 121.334 120.400 0.063 0.000 2.031 150 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 150 K C 0.342 176.859 176.600 -0.140 0.000 1.049 150 K CA 1.156 57.414 56.287 -0.048 0.000 0.939 150 K CB -0.020 32.520 32.500 0.067 0.000 0.717 150 K HN -0.018 nan 8.250 nan 0.000 0.438 151 R N 1.083 121.513 120.500 -0.115 0.000 4.138 151 R HA 0.250 4.590 4.340 -0.000 0.000 0.206 151 R C -0.305 175.647 176.300 -0.579 0.000 1.667 151 R CA 0.053 55.921 56.100 -0.386 0.000 1.481 151 R CB -0.157 30.174 30.300 0.052 0.000 1.388 151 R HN 0.212 nan 8.270 nan 0.000 0.776 152 G N 1.734 110.173 108.800 -0.602 0.000 2.955 152 G HA2 0.457 4.417 3.960 -0.000 0.000 0.336 152 G HA3 0.457 4.417 3.960 -0.000 0.000 0.336 152 G C -0.479 174.212 174.900 -0.349 0.000 1.264 152 G CA -0.358 44.603 45.100 -0.230 0.000 1.096 152 G HN 0.169 nan 8.290 nan 0.000 0.486 153 F N 0.989 120.991 119.950 0.087 0.000 2.403 153 F HA 0.769 5.296 4.527 -0.000 0.000 0.326 153 F C 1.241 176.926 175.800 -0.191 0.000 1.099 153 F CA -0.219 57.718 58.000 -0.104 0.000 1.036 153 F CB 1.415 40.257 39.000 -0.264 0.000 1.336 153 F HN 0.493 nan 8.300 nan 0.000 0.497 154 G N -0.415 108.372 108.800 -0.022 0.000 3.217 154 G HA2 0.344 4.303 3.960 -0.000 0.000 0.213 154 G HA3 0.344 4.303 3.960 -0.000 0.000 0.213 154 G C -0.171 174.598 174.900 -0.218 0.000 1.294 154 G CA -0.390 44.584 45.100 -0.211 0.000 0.987 154 G HN 0.436 nan 8.290 nan 0.000 0.584 155 K N -1.048 119.187 120.400 -0.275 0.000 2.324 155 K HA 0.305 4.625 4.320 -0.000 0.000 0.222 155 K C 0.530 177.012 176.600 -0.197 0.000 1.107 155 K CA -0.212 55.877 56.287 -0.330 0.000 0.873 155 K CB 0.003 32.205 32.500 -0.497 0.000 1.270 155 K HN 0.341 nan 8.250 nan 0.000 0.456 156 I N 2.201 122.674 120.570 -0.162 0.000 2.440 156 I HA 0.100 4.270 4.170 -0.000 0.000 0.294 156 I C -1.369 174.692 176.117 -0.094 0.000 0.995 156 I CA 0.107 61.347 61.300 -0.100 0.000 1.306 156 I CB 0.402 38.356 38.000 -0.076 0.000 1.407 156 I HN 0.585 nan 8.210 nan 0.000 0.501 157 N N 3.753 122.413 118.700 -0.065 0.000 4.234 157 N HA -0.170 4.570 4.740 -0.000 0.000 0.327 157 N C -1.169 174.309 175.510 -0.053 0.000 2.179 157 N CA 0.134 53.151 53.050 -0.056 0.000 2.901 157 N CB -0.108 38.342 38.487 -0.062 0.000 0.327 157 N HN 0.608 nan 8.380 nan 0.000 0.696 158 K N 1.563 121.942 120.400 -0.036 0.000 2.295 158 K HA 0.102 4.422 4.320 -0.000 0.000 0.270 158 K C -0.392 176.183 176.600 -0.042 0.000 1.011 158 K CA -0.390 55.881 56.287 -0.027 0.000 0.953 158 K CB 0.574 33.065 32.500 -0.014 0.000 0.956 158 K HN 0.246 nan 8.250 nan 0.000 0.477 159 Q N 3.503 123.276 119.800 -0.046 0.000 2.288 159 Q HA 0.045 4.385 4.340 -0.000 0.000 0.258 159 Q C 0.524 176.487 176.000 -0.061 0.000 0.957 159 Q CA 0.015 55.777 55.803 -0.069 0.000 0.919 159 Q CB 1.618 30.304 28.738 -0.087 0.000 1.185 159 Q HN 0.597 nan 8.270 nan 0.000 0.408 160 R N 2.275 122.738 120.500 -0.062 0.000 2.043 160 R HA 0.092 4.431 4.340 -0.000 0.000 0.221 160 R C 0.045 176.310 176.300 -0.057 0.000 1.196 160 R CA 0.747 56.816 56.100 -0.052 0.000 0.949 160 R CB -0.083 30.189 30.300 -0.046 0.000 0.838 160 R HN 0.422 nan 8.270 nan 0.000 0.446 161 V N 5.126 125.004 119.914 -0.061 0.000 2.530 161 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 161 V C -1.820 174.223 176.094 -0.084 0.000 1.048 161 V CA -1.363 60.900 62.300 -0.061 0.000 0.997 161 V CB 1.074 32.868 31.823 -0.048 0.000 0.987 161 V HN 0.429 nan 8.190 nan 0.000 0.477 162 P HA 0.161 nan 4.420 nan 0.000 0.274 162 P C -0.685 176.522 177.300 -0.155 0.000 1.256 162 P CA -0.529 62.465 63.100 -0.177 0.000 0.795 162 P CB 0.766 32.310 31.700 -0.260 0.000 1.038 163 L N 1.617 122.732 121.223 -0.180 0.000 2.404 163 L HA 0.092 4.431 4.340 -0.000 0.000 0.277 163 L C 1.391 178.308 176.870 0.078 0.000 1.184 163 L CA 0.577 55.405 54.840 -0.020 0.000 1.013 163 L CB -1.002 41.108 42.059 0.086 0.000 1.318 163 L HN 0.535 nan 8.230 nan 0.000 0.435 164 S N 1.411 117.162 115.700 0.086 0.000 2.521 164 S HA 0.263 4.732 4.470 -0.000 0.000 0.278 164 S C 1.080 175.746 174.600 0.110 0.000 1.140 164 S CA -0.256 58.029 58.200 0.141 0.000 1.028 164 S CB 0.930 64.194 63.200 0.106 0.000 1.203 164 S HN 0.594 nan 8.310 nan 0.000 0.491 165 D N 0.378 120.828 120.400 0.083 0.000 2.183 165 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 165 D C 1.231 177.557 176.300 0.043 0.000 0.962 165 D CA 0.984 55.022 54.000 0.063 0.000 0.849 165 D CB -1.018 39.809 40.800 0.045 0.000 0.978 165 D HN 0.585 nan 8.370 nan 0.000 0.488 166 N N 1.067 119.785 118.700 0.031 0.000 2.270 166 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 166 N C 1.922 177.434 175.510 0.004 0.000 1.016 166 N CA 1.104 54.162 53.050 0.012 0.000 0.870 166 N CB -0.078 38.413 38.487 0.007 0.000 0.979 166 N HN 0.243 nan 8.380 nan 0.000 0.431 167 A N 0.563 123.388 122.820 0.008 0.000 2.121 167 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 167 A C 1.910 179.480 177.584 -0.024 0.000 1.154 167 A CA 0.780 52.809 52.037 -0.014 0.000 0.679 167 A CB -0.444 18.545 19.000 -0.018 0.000 0.795 167 A HN 0.192 nan 8.150 nan 0.000 0.458 168 I N -1.188 119.390 120.570 0.013 0.000 2.272 168 I HA -0.058 4.112 4.170 -0.000 0.000 0.235 168 I C 2.364 178.476 176.117 -0.008 0.000 1.071 168 I CA 1.228 62.539 61.300 0.018 0.000 1.374 168 I CB -0.286 37.782 38.000 0.113 0.000 1.121 168 I HN 0.373 nan 8.210 nan 0.000 0.420 169 I N 0.189 120.757 120.570 -0.004 0.000 2.296 169 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 169 I C 1.890 177.986 176.117 -0.035 0.000 1.087 169 I CA 1.388 62.671 61.300 -0.029 0.000 1.393 169 I CB 0.216 38.194 38.000 -0.037 0.000 1.093 169 I HN 0.240 nan 8.210 nan 0.000 0.421 170 E N 0.296 120.481 120.200 -0.026 0.000 3.536 170 E HA 0.473 4.823 4.350 -0.000 0.000 0.381 170 E C 0.788 177.372 176.600 -0.026 0.000 0.471 170 E CA 0.122 56.507 56.400 -0.026 0.000 2.090 170 E CB -0.037 29.651 29.700 -0.020 0.000 2.208 170 E HN 0.490 nan 8.360 nan 0.000 0.475 171 A N 0.341 123.148 122.820 -0.021 0.000 5.570 171 A HA -0.353 3.967 4.320 -0.000 0.000 0.277 171 A C 0.929 178.499 177.584 -0.024 0.000 2.110 171 A CA 1.669 53.692 52.037 -0.023 0.000 0.715 171 A CB -1.966 17.017 19.000 -0.028 0.000 1.145 171 A HN 0.546 nan 8.150 nan 0.000 0.356 172 N N -1.711 116.972 118.700 -0.028 0.000 2.124 172 N HA 0.258 4.997 4.740 -0.000 0.000 0.188 172 N C 1.657 177.150 175.510 -0.029 0.000 1.045 172 N CA 1.677 54.711 53.050 -0.027 0.000 0.846 172 N CB -0.174 38.296 38.487 -0.028 0.000 1.020 172 N HN 0.708 nan 8.380 nan 0.000 0.432 173 L N -1.302 119.901 121.223 -0.035 0.000 2.496 173 L HA 0.519 4.859 4.340 -0.000 0.000 0.189 173 L C 0.315 177.162 176.870 -0.039 0.000 1.308 173 L CA 1.388 56.206 54.840 -0.036 0.000 0.912 173 L CB -0.446 41.589 42.059 -0.040 0.000 1.148 173 L HN 0.305 nan 8.230 nan 0.000 0.537 174 G N -0.670 108.101 108.800 -0.048 0.000 2.335 174 G HA2 0.074 4.034 3.960 -0.000 0.000 0.592 174 G HA3 0.074 4.034 3.960 -0.000 0.000 0.592 174 G C -0.841 174.025 174.900 -0.056 0.000 1.442 174 G CA -0.190 44.881 45.100 -0.049 0.000 0.976 174 G HN 0.314 nan 8.290 nan 0.000 0.652 175 K N -0.580 119.785 120.400 -0.057 0.000 4.310 175 K HA 0.478 4.798 4.320 -0.000 0.000 0.185 175 K C 1.299 177.916 176.600 0.028 0.000 1.134 175 K CA -0.177 56.077 56.287 -0.054 0.000 1.860 175 K CB 0.044 32.474 32.500 -0.117 0.000 2.614 175 K HN 0.415 nan 8.250 nan 0.000 0.570 176 Y N -0.002 120.246 120.300 -0.087 0.000 2.342 176 Y HA 0.203 4.753 4.550 -0.000 0.000 0.259 176 Y C 0.780 176.644 175.900 -0.060 0.000 1.049 176 Y CA 1.376 59.429 58.100 -0.078 0.000 1.059 176 Y CB 0.002 38.407 38.460 -0.091 0.000 1.026 176 Y HN 0.481 nan 8.280 nan 0.000 0.473 177 G N 0.586 109.204 108.800 -0.303 0.000 4.665 177 G HA2 0.177 4.137 3.960 -0.000 0.000 0.227 177 G HA3 0.177 4.137 3.960 -0.000 0.000 0.227 177 G C -1.191 173.579 174.900 -0.216 0.000 2.385 177 G CA -0.450 44.444 45.100 -0.344 0.000 0.869 177 G HN 0.147 nan 8.290 nan 0.000 0.344 178 I N 1.373 121.934 120.570 -0.015 0.000 2.428 178 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 178 I C 1.304 177.445 176.117 0.041 0.000 0.985 178 I CA -0.538 60.795 61.300 0.055 0.000 1.260 178 I CB 1.363 39.450 38.000 0.146 0.000 1.389 178 I HN 0.016 nan 8.210 nan 0.000 0.484 179 L N 3.496 124.737 121.223 0.030 0.000 2.185 179 L HA 0.096 4.436 4.340 -0.000 0.000 0.202 179 L C 1.391 178.285 176.870 0.041 0.000 1.234 179 L CA 0.361 55.213 54.840 0.020 0.000 1.175 179 L CB -0.616 41.445 42.059 0.004 0.000 1.136 179 L HN 0.753 nan 8.230 nan 0.000 0.643 180 S N -0.407 115.315 115.700 0.036 0.000 2.686 180 S HA 0.219 4.689 4.470 -0.000 0.000 0.270 180 S C 1.070 175.704 174.600 0.058 0.000 1.194 180 S CA -0.656 57.572 58.200 0.046 0.000 0.990 180 S CB 0.726 63.945 63.200 0.031 0.000 1.029 180 S HN 0.198 nan 8.310 nan 0.000 0.560 181 I N 0.553 121.160 120.570 0.062 0.000 2.617 181 I HA -0.031 4.138 4.170 -0.000 0.000 0.256 181 I C 1.944 178.088 176.117 0.047 0.000 1.167 181 I CA 1.184 62.514 61.300 0.050 0.000 1.469 181 I CB -1.656 36.380 38.000 0.061 0.000 1.098 181 I HN 0.732 nan 8.210 nan 0.000 0.436 182 D N 1.007 121.450 120.400 0.071 0.000 2.194 182 D HA -0.148 4.491 4.640 -0.000 0.000 0.204 182 D C 1.734 178.132 176.300 0.164 0.000 0.964 182 D CA 0.935 55.013 54.000 0.130 0.000 0.846 182 D CB 0.175 41.029 40.800 0.090 0.000 0.962 182 D HN 0.180 nan 8.370 nan 0.000 0.490 183 D N -0.282 120.166 120.400 0.080 0.000 2.224 183 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 183 D C 1.947 178.290 176.300 0.072 0.000 0.965 183 D CA 0.290 54.333 54.000 0.072 0.000 0.852 183 D CB 0.175 40.999 40.800 0.040 0.000 0.947 183 D HN 0.241 nan 8.370 nan 0.000 0.494 184 L N 0.782 122.026 121.223 0.035 0.000 2.179 184 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 184 L C 1.847 178.663 176.870 -0.090 0.000 1.096 184 L CA 0.819 55.639 54.840 -0.034 0.000 0.779 184 L CB -0.138 41.875 42.059 -0.076 0.000 0.922 184 L HN -0.052 nan 8.230 nan 0.000 0.443 185 I N -0.853 119.684 120.570 -0.054 0.000 2.400 185 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 185 I C 1.691 177.729 176.117 -0.131 0.000 1.109 185 I CA 1.193 62.423 61.300 -0.118 0.000 1.425 185 I CB -0.519 37.417 38.000 -0.108 0.000 1.094 185 I HN 0.362 nan 8.210 nan 0.000 0.425 186 H N 0.231 119.286 119.070 -0.024 0.000 2.556 186 H HA -0.032 4.524 4.556 -0.000 0.000 0.268 186 H C 1.852 177.172 175.328 -0.013 0.000 0.996 186 H CA 0.636 56.674 56.048 -0.017 0.000 1.157 186 H CB 0.181 29.929 29.762 -0.023 0.000 1.355 186 H HN 0.449 nan 8.280 nan 0.000 0.597 187 E N 0.366 120.603 120.200 0.061 0.000 2.024 187 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 187 E C 1.723 178.327 176.600 0.006 0.000 0.974 187 E CA 0.660 57.087 56.400 0.045 0.000 0.810 187 E CB 0.073 29.804 29.700 0.050 0.000 0.775 187 E HN 0.344 nan 8.360 nan 0.000 0.453 188 I N 0.963 121.505 120.570 -0.047 0.000 2.333 188 I HA -0.053 4.116 4.170 -0.000 0.000 0.246 188 I C 2.165 178.286 176.117 0.007 0.000 1.106 188 I CA 0.723 61.997 61.300 -0.042 0.000 1.411 188 I CB -0.032 37.864 38.000 -0.173 0.000 1.082 188 I HN 0.276 nan 8.210 nan 0.000 0.420 189 I N -0.216 120.337 120.570 -0.029 0.000 2.617 189 I HA -0.230 3.940 4.170 -0.000 0.000 0.256 189 I C 2.233 178.335 176.117 -0.025 0.000 1.167 189 I CA 1.527 62.813 61.300 -0.023 0.000 1.469 189 I CB -0.214 37.739 38.000 -0.078 0.000 1.098 189 I HN 0.431 nan 8.210 nan 0.000 0.436 190 T N -1.505 113.037 114.554 -0.019 0.000 2.735 190 T HA -0.081 4.269 4.350 -0.000 0.000 0.256 190 T C 1.420 176.118 174.700 -0.003 0.000 1.042 190 T CA 1.754 63.850 62.100 -0.006 0.000 1.147 190 T CB -0.364 68.519 68.868 0.025 0.000 0.865 190 T HN 0.283 nan 8.240 nan 0.000 0.421 191 V N -3.652 116.265 119.914 0.004 0.000 3.193 191 V HA 0.663 4.783 4.120 -0.000 0.000 0.237 191 V C 1.234 177.334 176.094 0.010 0.000 1.447 191 V CA 0.239 62.541 62.300 0.002 0.000 1.227 191 V CB -0.522 31.297 31.823 -0.005 0.000 1.040 191 V HN 1.094 nan 8.190 nan 0.000 0.458 192 G N 3.186 111.992 108.800 0.010 0.000 2.734 192 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.277 192 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.277 192 G C -0.966 173.922 174.900 -0.021 0.000 1.099 192 G CA 0.096 45.209 45.100 0.022 0.000 1.218 192 G HN 0.585 nan 8.290 nan 0.000 0.554 193 P HA 0.059 nan 4.420 nan 0.000 0.241 193 P C 0.213 177.225 177.300 -0.481 0.000 1.191 193 P CA 0.933 63.868 63.100 -0.276 0.000 0.771 193 P CB 0.430 31.921 31.700 -0.350 0.000 0.929 194 H N -1.674 117.441 119.070 0.074 0.000 2.980 194 H HA 0.322 4.878 4.556 -0.000 0.000 0.367 194 H C -1.066 174.342 175.328 0.134 0.000 1.206 194 H CA -0.750 55.340 56.048 0.071 0.000 1.126 194 H CB 1.221 30.990 29.762 0.012 0.000 1.838 194 H HN -0.135 nan 8.280 nan 0.000 0.552 195 F N 1.482 121.504 119.950 0.119 0.000 2.457 195 F HA 0.274 4.801 4.527 -0.000 0.000 0.330 195 F C 1.190 177.027 175.800 0.062 0.000 1.069 195 F CA -0.890 57.165 58.000 0.092 0.000 1.009 195 F CB 1.048 40.128 39.000 0.133 0.000 1.276 195 F HN 0.241 nan 8.300 nan 0.000 0.492 196 K N 1.020 120.930 120.400 -0.818 0.000 2.296 196 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 196 K C 1.717 178.093 176.600 -0.374 0.000 1.048 196 K CA 1.201 57.188 56.287 -0.501 0.000 0.966 196 K CB -0.382 31.905 32.500 -0.355 0.000 0.754 196 K HN 0.814 nan 8.250 nan 0.000 0.466 197 Q N -0.062 119.402 119.800 -0.560 0.000 2.224 197 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 197 Q C 1.752 177.632 176.000 -0.199 0.000 0.970 197 Q CA 1.355 56.960 55.803 -0.330 0.000 0.865 197 Q CB -0.215 28.430 28.738 -0.155 0.000 0.922 197 Q HN 0.117 nan 8.270 nan 0.000 0.445 198 A N 1.274 123.985 122.820 -0.181 0.000 2.067 198 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 198 A C 1.316 178.573 177.584 -0.546 0.000 1.156 198 A CA 0.925 52.777 52.037 -0.307 0.000 0.683 198 A CB -0.362 18.482 19.000 -0.260 0.000 0.808 198 A HN 0.565 nan 8.150 nan 0.000 0.455 199 N N -0.155 118.377 118.700 -0.279 0.000 2.412 199 N HA 0.039 4.779 4.740 -0.000 0.000 0.184 199 N C -0.723 174.831 175.510 0.073 0.000 1.101 199 N CA 0.296 53.322 53.050 -0.041 0.000 0.881 199 N CB -0.046 38.560 38.487 0.199 0.000 0.969 199 N HN 0.564 nan 8.380 nan 0.000 0.459 200 N N -0.591 118.065 118.700 -0.072 0.000 2.791 200 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 200 N C -1.440 173.838 175.510 -0.387 0.000 1.082 200 N CA 0.322 53.248 53.050 -0.208 0.000 0.680 200 N CB -1.297 37.066 38.487 -0.207 0.000 0.918 200 N HN 0.132 nan 8.380 nan 0.000 0.555 201 F N -0.542 119.277 119.950 -0.218 0.000 2.782 201 F HA 0.682 5.209 4.527 -0.000 0.000 0.366 201 F C 0.574 176.131 175.800 -0.406 0.000 1.171 201 F CA -1.040 56.825 58.000 -0.225 0.000 1.064 201 F CB 0.260 39.219 39.000 -0.068 0.000 1.449 201 F HN -0.021 nan 8.300 nan 0.000 0.520 202 L N 0.693 121.770 121.223 -0.243 0.000 2.468 202 L HA 0.173 4.513 4.340 -0.000 0.000 0.254 202 L C 0.460 177.169 176.870 -0.267 0.000 1.171 202 L CA -0.255 54.324 54.840 -0.434 0.000 0.809 202 L CB 0.589 42.404 42.059 -0.406 0.000 1.155 202 L HN 0.528 nan 8.230 nan 0.000 0.473 203 W N 0.317 121.623 121.300 0.009 0.000 2.418 203 W HA 0.028 4.688 4.660 -0.000 0.000 0.319 203 W C -1.402 175.312 176.519 0.325 0.000 1.183 203 W CA 0.736 58.172 57.345 0.152 0.000 1.327 203 W CB -1.966 27.654 29.460 0.266 0.000 1.163 203 W HN 0.386 nan 8.180 nan 0.000 0.479 204 P HA 0.216 nan 4.420 nan 0.000 0.279 204 P C -1.158 176.413 177.300 0.450 0.000 1.282 204 P CA 0.192 63.573 63.100 0.468 0.000 0.788 204 P CB 0.825 32.701 31.700 0.293 0.000 1.139 205 F N -0.995 119.126 119.950 0.286 0.000 2.540 205 F HA 0.412 4.939 4.527 -0.000 0.000 0.317 205 F C 0.948 176.903 175.800 0.257 0.000 1.104 205 F CA -0.774 57.441 58.000 0.358 0.000 0.913 205 F CB 2.028 41.333 39.000 0.508 0.000 1.170 205 F HN 0.085 nan 8.300 nan 0.000 0.450 206 K N 3.638 124.225 120.400 0.311 0.000 2.298 206 K HA 0.504 4.824 4.320 -0.000 0.000 0.280 206 K C -0.296 176.559 176.600 0.426 0.000 1.032 206 K CA -0.066 56.384 56.287 0.271 0.000 0.958 206 K CB 0.716 33.286 32.500 0.116 0.000 0.978 206 K HN 0.650 nan 8.250 nan 0.000 0.472 207 L N 0.522 121.918 121.223 0.288 0.000 2.666 207 L HA 0.443 4.783 4.340 -0.000 0.000 0.213 207 L C 0.173 177.148 176.870 0.175 0.000 1.734 207 L CA -0.718 54.269 54.840 0.246 0.000 2.979 207 L CB 0.643 42.821 42.059 0.198 0.000 2.784 207 L HN 0.582 nan 8.230 nan 0.000 0.797 208 S N -1.060 114.706 115.700 0.109 0.000 2.790 208 S HA 0.341 4.810 4.470 -0.000 0.000 0.292 208 S C -1.550 173.052 174.600 0.003 0.000 1.197 208 S CA -0.856 57.380 58.200 0.061 0.000 0.851 208 S CB 1.424 64.642 63.200 0.030 0.000 1.217 208 S HN 0.570 nan 8.310 nan 0.000 0.526 209 N N 1.722 120.383 118.700 -0.065 0.000 2.515 209 N HA 0.440 5.180 4.740 -0.000 0.000 0.279 209 N C -3.100 172.199 175.510 -0.351 0.000 1.164 209 N CA -1.747 51.146 53.050 -0.261 0.000 0.982 209 N CB -0.709 37.655 38.487 -0.204 0.000 1.170 209 N HN 0.226 nan 8.380 nan 0.000 0.474 210 P HA 0.124 nan 4.420 nan 0.000 0.282 210 P C -0.714 176.400 177.300 -0.310 0.000 1.262 210 P CA -0.203 62.631 63.100 -0.443 0.000 0.773 210 P CB 0.489 31.816 31.700 -0.622 0.000 0.879 211 S N 2.174 117.770 115.700 -0.174 0.000 2.505 211 S HA 0.475 4.944 4.470 -0.000 0.000 0.276 211 S C 1.476 176.017 174.600 -0.098 0.000 1.274 211 S CA 0.661 58.794 58.200 -0.111 0.000 1.053 211 S CB 0.387 63.547 63.200 -0.065 0.000 0.919 211 S HN 0.858 nan 8.310 nan 0.000 0.490 212 G N 1.967 110.720 108.800 -0.078 0.000 2.218 212 G HA2 0.175 4.135 3.960 -0.000 0.000 0.216 212 G HA3 0.175 4.135 3.960 -0.000 0.000 0.216 212 G C 0.605 175.465 174.900 -0.066 0.000 0.994 212 G CA -0.140 44.925 45.100 -0.058 0.000 0.637 212 G HN 1.812 nan 8.290 nan 0.000 0.505 213 G N -1.925 106.802 108.800 -0.121 0.000 2.757 213 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.638 213 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.638 213 G C 0.568 175.400 174.900 -0.112 0.000 1.344 213 G CA 0.419 45.462 45.100 -0.094 0.000 0.855 213 G HN 0.761 nan 8.290 nan 0.000 0.537 214 W N 0.104 121.394 121.300 -0.016 0.000 3.695 214 W HA 0.448 5.108 4.660 -0.000 0.000 0.238 214 W C 1.924 178.430 176.519 -0.022 0.000 1.486 214 W CA 2.108 59.433 57.345 -0.033 0.000 2.366 214 W CB -0.935 28.502 29.460 -0.038 0.000 1.392 214 W HN 2.137 nan 8.180 nan 0.000 0.556 215 G N 0.610 109.585 108.800 0.291 0.000 2.509 215 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 215 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 215 G C 0.595 175.590 174.900 0.159 0.000 1.152 215 G CA 0.672 45.871 45.100 0.166 0.000 0.951 215 G HN 0.162 nan 8.290 nan 0.000 0.559 216 V N 3.159 123.101 119.914 0.046 0.000 2.324 216 V HA -0.026 4.093 4.120 -0.000 0.000 0.250 216 V C -0.604 175.517 176.094 0.045 0.000 1.060 216 V CA 2.563 64.823 62.300 -0.066 0.000 1.042 216 V CB -1.537 30.170 31.823 -0.193 0.000 0.650 216 V HN 0.728 nan 8.190 nan 0.000 0.450 217 P HA 0.180 nan 4.420 nan 0.000 0.244 217 P C 0.018 177.333 177.300 0.026 0.000 1.769 217 P CA 0.643 63.754 63.100 0.019 0.000 1.102 217 P CB 0.721 32.394 31.700 -0.045 0.000 1.937 218 R N 2.874 123.385 120.500 0.018 0.000 2.875 218 R HA 0.153 4.493 4.340 -0.000 0.000 0.110 218 R C 1.834 177.990 176.300 -0.240 0.000 1.387 218 R CA -0.045 55.911 56.100 -0.240 0.000 1.147 218 R CB 0.057 30.218 30.300 -0.232 0.000 1.019 218 R HN 0.016 nan 8.270 nan 0.000 0.411 219 K N 0.007 120.304 120.400 -0.171 0.000 2.116 219 K HA 0.035 4.355 4.320 -0.000 0.000 0.203 219 K C 1.850 178.429 176.600 -0.035 0.000 1.052 219 K CA 1.305 57.509 56.287 -0.140 0.000 0.952 219 K CB -0.258 31.996 32.500 -0.410 0.000 0.729 219 K HN 0.113 nan 8.250 nan 0.000 0.446 220 F N 1.270 121.244 119.950 0.041 0.000 2.120 220 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 220 F C 1.281 177.114 175.800 0.056 0.000 1.095 220 F CA 1.039 59.056 58.000 0.028 0.000 1.249 220 F CB -0.174 38.821 39.000 -0.008 0.000 0.995 220 F HN 0.074 nan 8.300 nan 0.000 0.480 221 K N -2.712 117.862 120.400 0.291 0.000 2.580 221 K HA 0.334 4.653 4.320 -0.000 0.000 0.288 221 K C -0.736 176.110 176.600 0.410 0.000 1.041 221 K CA -0.678 55.746 56.287 0.229 0.000 0.855 221 K CB 0.599 33.163 32.500 0.107 0.000 1.543 221 K HN -0.023 nan 8.250 nan 0.000 0.388 222 H N -0.709 118.474 119.070 0.189 0.000 3.109 222 H HA 0.234 4.790 4.556 -0.000 0.000 0.190 222 H C 0.312 175.730 175.328 0.150 0.000 1.535 222 H CA -0.423 55.763 56.048 0.230 0.000 1.670 222 H CB 0.073 29.959 29.762 0.205 0.000 1.373 222 H HN 0.357 nan 8.280 nan 0.000 0.920 223 F N 1.577 121.619 119.950 0.153 0.000 2.163 223 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 223 F C 2.275 178.077 175.800 0.004 0.000 1.094 223 F CA 1.261 59.273 58.000 0.020 0.000 1.290 223 F CB -0.477 38.513 39.000 -0.016 0.000 1.017 223 F HN 0.432 nan 8.300 nan 0.000 0.483 224 I N -1.313 119.212 120.570 -0.075 0.000 2.493 224 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 224 I C 2.212 178.213 176.117 -0.193 0.000 1.160 224 I CA 1.417 62.609 61.300 -0.180 0.000 1.445 224 I CB -0.811 37.167 38.000 -0.037 0.000 1.086 224 I HN 0.340 nan 8.210 nan 0.000 0.433 225 Q N 2.392 122.113 119.800 -0.131 0.000 1.961 225 Q HA 0.177 4.517 4.340 -0.000 0.000 0.197 225 Q C 0.837 176.731 176.000 -0.177 0.000 0.977 225 Q CA 1.372 57.105 55.803 -0.116 0.000 0.830 225 Q CB 0.248 28.953 28.738 -0.055 0.000 0.896 225 Q HN 0.613 nan 8.270 nan 0.000 0.437 226 G N -0.221 108.475 108.800 -0.173 0.000 2.936 226 G HA2 0.391 4.351 3.960 -0.000 0.000 0.227 226 G HA3 0.391 4.351 3.960 -0.000 0.000 0.227 226 G C -0.704 174.118 174.900 -0.129 0.000 3.708 226 G CA -0.345 44.620 45.100 -0.225 0.000 0.519 226 G HN 0.540 nan 8.290 nan 0.000 0.369 227 G N -0.490 108.259 108.800 -0.084 0.000 2.733 227 G HA2 0.641 4.600 3.960 -0.000 0.000 0.288 227 G HA3 0.641 4.600 3.960 -0.000 0.000 0.288 227 G C 0.669 175.527 174.900 -0.071 0.000 1.373 227 G CA 0.610 45.701 45.100 -0.015 0.000 0.895 227 G HN 0.758 nan 8.290 nan 0.000 0.479 228 S N -1.276 114.263 115.700 -0.268 0.000 2.406 228 S HA 0.255 4.724 4.470 -0.000 0.000 0.224 228 S C 0.640 174.974 174.600 -0.443 0.000 1.030 228 S CA 0.376 58.339 58.200 -0.395 0.000 0.958 228 S CB -0.352 62.445 63.200 -0.672 0.000 0.811 228 S HN 0.304 nan 8.310 nan 0.000 0.489 229 F N 1.331 121.234 119.950 -0.078 0.000 2.399 229 F HA 0.582 5.108 4.527 -0.000 0.000 0.313 229 F C 1.525 177.179 175.800 -0.243 0.000 1.202 229 F CA 0.307 58.157 58.000 -0.249 0.000 1.192 229 F CB -0.324 38.338 39.000 -0.563 0.000 1.256 229 F HN 0.373 nan 8.300 nan 0.000 0.558 230 G N 0.909 109.566 108.800 -0.239 0.000 2.615 230 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 230 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 230 G C -0.975 173.254 174.900 -1.118 0.000 1.339 230 G CA -0.568 44.250 45.100 -0.470 0.000 0.884 230 G HN 0.906 nan 8.290 nan 0.000 0.559 231 N N 0.551 118.585 118.700 -1.110 0.000 2.558 231 N HA 0.455 5.194 4.740 -0.000 0.000 0.233 231 N C 0.365 175.083 175.510 -1.321 0.000 1.038 231 N CA -0.245 52.133 53.050 -1.121 0.000 0.934 231 N CB 0.198 38.260 38.487 -0.708 0.000 1.175 231 N HN 0.560 nan 8.380 nan 0.000 0.512 232 R N 2.388 122.408 120.500 -0.800 0.000 2.325 232 R HA 0.034 4.373 4.340 -0.000 0.000 0.323 232 R C 0.806 176.985 176.300 -0.201 0.000 1.177 232 R CA -0.114 55.758 56.100 -0.379 0.000 1.018 232 R CB 0.657 30.959 30.300 0.004 0.000 1.070 232 R HN 0.703 nan 8.270 nan 0.000 0.495 233 E N 2.810 122.879 120.200 -0.219 0.000 2.011 233 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 233 E C 1.300 177.870 176.600 -0.050 0.000 0.980 233 E CA 1.051 57.355 56.400 -0.159 0.000 0.814 233 E CB 0.363 29.959 29.700 -0.173 0.000 0.775 233 E HN 0.566 nan 8.360 nan 0.000 0.454 234 E N 0.036 120.139 120.200 -0.162 0.000 2.170 234 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 234 E C 1.939 178.378 176.600 -0.267 0.000 0.981 234 E CA 0.669 56.904 56.400 -0.274 0.000 0.830 234 E CB -0.518 28.912 29.700 -0.450 0.000 0.775 234 E HN 0.366 nan 8.360 nan 0.000 0.470 235 F N 1.157 121.137 119.950 0.050 0.000 2.407 235 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 235 F C 2.292 178.102 175.800 0.018 0.000 1.097 235 F CA 0.393 58.418 58.000 0.043 0.000 1.422 235 F CB -0.128 38.922 39.000 0.083 0.000 1.067 235 F HN -0.025 nan 8.300 nan 0.000 0.539 236 I N -0.024 120.641 120.570 0.158 0.000 3.564 236 I HA -0.145 4.024 4.170 -0.000 0.000 0.294 236 I C 1.457 177.614 176.117 0.066 0.000 1.289 236 I CA 0.333 61.698 61.300 0.108 0.000 1.325 236 I CB -0.325 37.738 38.000 0.104 0.000 1.039 236 I HN 0.078 nan 8.210 nan 0.000 0.474 237 N N 1.438 120.157 118.700 0.031 0.000 2.085 237 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 237 N C 1.754 177.256 175.510 -0.013 0.000 1.058 237 N CA 1.160 54.203 53.050 -0.012 0.000 0.849 237 N CB -0.420 38.038 38.487 -0.049 0.000 1.038 237 N HN 0.087 nan 8.380 nan 0.000 0.434 238 K N 1.066 121.462 120.400 -0.007 0.000 2.283 238 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 238 K C 1.854 178.447 176.600 -0.011 0.000 1.048 238 K CA 0.354 56.634 56.287 -0.012 0.000 0.948 238 K CB -0.562 31.934 32.500 -0.006 0.000 0.742 238 K HN 0.076 nan 8.250 nan 0.000 0.458 239 L N -0.284 120.942 121.223 0.004 0.000 2.012 239 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 239 L C 1.625 178.480 176.870 -0.025 0.000 1.073 239 L CA 1.552 56.379 54.840 -0.021 0.000 0.748 239 L CB -0.141 41.923 42.059 0.008 0.000 0.891 239 L HN 0.021 nan 8.230 nan 0.000 0.431 240 V N -1.459 118.462 119.914 0.012 0.000 3.608 240 V HA -0.015 4.105 4.120 -0.000 0.000 0.269 240 V C 1.224 177.324 176.094 0.011 0.000 1.245 240 V CA 0.474 62.794 62.300 0.033 0.000 1.138 240 V CB -0.530 31.347 31.823 0.090 0.000 0.841 240 V HN 0.306 nan 8.190 nan 0.000 0.451 241 K N 0.227 120.620 120.400 -0.011 0.000 3.173 241 K HA 0.353 4.673 4.320 -0.000 0.000 0.255 241 K C 0.526 177.114 176.600 -0.020 0.000 1.235 241 K CA 0.004 56.279 56.287 -0.021 0.000 1.250 241 K CB 0.350 32.828 32.500 -0.037 0.000 1.382 241 K HN 0.307 nan 8.250 nan 0.000 0.421 242 S N -0.283 115.407 115.700 -0.017 0.000 3.352 242 S HA 0.124 4.594 4.470 -0.000 0.000 0.242 242 S C 0.319 174.911 174.600 -0.014 0.000 1.075 242 S CA -0.357 57.828 58.200 -0.026 0.000 1.026 242 S CB 0.306 63.472 63.200 -0.057 0.000 1.009 242 S HN 0.260 nan 8.310 nan 0.000 0.429 243 M N 4.436 124.029 119.600 -0.011 0.000 3.436 243 M HA 0.300 4.779 4.480 -0.000 0.000 0.240 243 M C -0.255 176.085 176.300 0.066 0.000 1.469 243 M CA 0.121 55.435 55.300 0.022 0.000 1.622 243 M CB -0.871 31.740 32.600 0.019 0.000 1.098 243 M HN 0.426 nan 8.290 nan 0.000 0.568 244 N N 0.000 118.742 118.700 0.070 0.000 1.763 244 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 244 N CA 0.000 53.100 53.050 0.084 0.000 0.885 244 N CB 0.000 38.518 38.487 0.052 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667