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 2vwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MICLGLEGTA EKTGVGIVTS DGEVLFNKTI MXXXXXXXXX XXEAADHHAE DATA SEQUENCE TFPKLIKEAF EVVDKNEIDL IAFSQGPGLG PSLRVTATVA RTLSLTLKKP DATA SEQUENCE IIGVNHCIAH IEIGKLTTEA EDPLTLYVSG GNTQVIAYVS KKYRVFGETL DATA SEQUENCE DIAVGNCLDQ FARYVNLPHP GGPYIEELAR KGKKLVDLPY TVKGMDIAFS DATA SEQUENCE GLLTAAMRAY DAGERLEDIC YSLQEYAFSM LTEITERALA HTNKGEVMLV DATA SEQUENCE GGVAANNRLR EMLKAMCEGQ NVDFYVPPKE FCGDNGAMIA WLGLLMHKNG DATA SEQUENCE RWMSLDETKI IPNYRTDMVE VNWIKXXXXX XXXXXXXXXG KGAEADIKRD DATA SEQUENCE SYLDFDVIIK ERVKKGYRDE RLDENIRKSR TAREARYLAL VKDFGIPAPY DATA SEQUENCE IFDVDLDNKR IMMSYINGKL AKDVIEDNLD IAYKIGEIVG KLHKNDVIHN DATA SEQUENCE DLTTSNFIFD KDLYIIDFGL GKISNLDEDK AVDLIVFKKA VLSTHHEKFD DATA SEQUENCE EIWERFLEGY KSVYDRWEII LELMKDVERR AR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 I N 1.868 122.452 120.570 0.024 0.000 2.735 2 I HA 0.634 4.806 4.170 0.003 0.000 0.287 2 I C -2.221 173.902 176.117 0.011 0.000 1.452 2 I CA -0.136 61.181 61.300 0.030 0.000 1.061 2 I CB 1.561 39.584 38.000 0.039 0.000 1.383 2 I HN 0.857 nan 8.210 nan 0.000 0.425 3 C N 7.455 126.765 119.300 0.017 0.000 2.712 3 C HA 0.793 5.255 4.460 0.003 0.000 0.308 3 C C -1.445 173.561 174.990 0.026 0.000 1.201 3 C CA -0.733 58.282 59.018 -0.006 0.000 1.554 3 C CB 1.256 28.964 27.740 -0.053 0.000 2.117 3 C HN 1.002 nan 8.230 nan 0.000 0.480 4 L N 4.311 125.548 121.223 0.024 0.000 2.317 4 L HA 0.809 5.151 4.340 0.003 0.000 0.281 4 L C 0.337 177.233 176.870 0.043 0.000 1.024 4 L CA 0.215 55.080 54.840 0.041 0.000 0.810 4 L CB 1.466 43.543 42.059 0.030 0.000 1.240 4 L HN 0.977 nan 8.230 nan 0.000 0.427 5 G N 4.764 113.605 108.800 0.068 0.000 2.566 5 G HA2 0.637 4.599 3.960 0.003 0.000 0.311 5 G HA3 0.637 4.599 3.960 0.003 0.000 0.311 5 G C -1.706 173.273 174.900 0.131 0.000 1.322 5 G CA -0.493 44.653 45.100 0.077 0.000 0.969 5 G HN 0.376 nan 8.290 nan 0.000 0.490 6 L N 0.881 122.201 121.223 0.162 0.000 2.334 6 L HA 0.744 5.087 4.340 0.003 0.000 0.276 6 L C -0.211 176.823 176.870 0.272 0.000 1.014 6 L CA -0.905 54.094 54.840 0.264 0.000 0.815 6 L CB 2.282 44.433 42.059 0.153 0.000 1.268 6 L HN 0.596 nan 8.230 nan 0.000 0.428 7 E N 0.995 121.422 120.200 0.377 0.000 2.263 7 E HA 0.733 5.085 4.350 0.003 0.000 0.268 7 E C -0.498 176.296 176.600 0.322 0.000 0.884 7 E CA -0.612 55.940 56.400 0.253 0.000 0.766 7 E CB 1.867 31.660 29.700 0.154 0.000 1.196 7 E HN 0.604 nan 8.360 nan 0.000 0.416 8 G N 2.664 111.581 108.800 0.196 0.000 4.579 8 G HA2 0.111 4.073 3.960 0.003 0.000 0.237 8 G HA3 0.111 4.073 3.960 0.003 0.000 0.237 8 G C 0.338 175.207 174.900 -0.051 0.000 2.441 8 G CA -0.002 45.184 45.100 0.142 0.000 0.613 8 G HN 0.549 nan 8.290 nan 0.000 0.284 9 T N -2.992 111.500 114.554 -0.103 0.000 3.044 9 T HA 0.620 4.972 4.350 0.003 0.000 0.255 9 T C 1.356 176.036 174.700 -0.033 0.000 1.073 9 T CA 1.450 63.450 62.100 -0.167 0.000 1.125 9 T CB 0.728 69.288 68.868 -0.513 0.000 0.908 9 T HN 1.004 nan 8.240 nan 0.000 0.480 10 A N 0.895 123.746 122.820 0.053 0.000 3.955 10 A HA 0.630 4.952 4.320 0.003 0.000 0.175 10 A C 0.551 178.221 177.584 0.144 0.000 0.682 10 A CA -0.353 51.746 52.037 0.103 0.000 0.834 10 A CB -0.067 19.003 19.000 0.116 0.000 1.657 10 A HN 0.153 nan 8.150 nan 0.000 0.820 11 E N 0.520 120.764 120.200 0.072 0.000 2.365 11 E HA 0.092 4.444 4.350 0.003 0.000 0.188 11 E C -0.562 175.965 176.600 -0.121 0.000 1.102 11 E CA 0.292 56.676 56.400 -0.027 0.000 0.927 11 E CB -0.409 29.274 29.700 -0.029 0.000 1.073 11 E HN 0.417 nan 8.360 nan 0.000 0.467 12 K N -1.538 118.840 120.400 -0.037 0.000 2.625 12 K HA 0.239 4.561 4.320 0.003 0.000 0.284 12 K C -1.000 175.611 176.600 0.019 0.000 0.984 12 K CA -0.922 55.308 56.287 -0.095 0.000 0.865 12 K CB 1.434 33.899 32.500 -0.058 0.000 1.468 12 K HN -0.053 nan 8.250 nan 0.000 0.407 13 T N -0.877 113.629 114.554 -0.080 0.000 2.863 13 T HA 0.816 5.168 4.350 0.003 0.000 0.285 13 T C -0.210 174.370 174.700 -0.200 0.000 1.009 13 T CA -0.142 61.876 62.100 -0.136 0.000 0.989 13 T CB 1.494 70.128 68.868 -0.390 0.000 1.004 13 T HN 0.949 nan 8.240 nan 0.000 0.455 14 G N 1.212 109.915 108.800 -0.163 0.000 2.692 14 G HA2 0.721 4.683 3.960 0.003 0.000 0.291 14 G HA3 0.721 4.683 3.960 0.003 0.000 0.291 14 G C -1.194 173.738 174.900 0.053 0.000 1.423 14 G CA -0.368 44.687 45.100 -0.075 0.000 0.843 14 G HN 1.619 nan 8.290 nan 0.000 0.486 15 V N -2.169 117.788 119.914 0.072 0.000 3.012 15 V HA 1.030 5.152 4.120 0.003 0.000 0.307 15 V C 0.112 176.285 176.094 0.132 0.000 1.166 15 V CA -0.198 62.205 62.300 0.171 0.000 0.974 15 V CB 1.371 33.334 31.823 0.234 0.000 1.040 15 V HN 1.801 nan 8.190 nan 0.000 0.428 16 G N 1.335 110.228 108.800 0.155 0.000 2.695 16 G HA2 0.835 4.797 3.960 0.003 0.000 0.290 16 G HA3 0.835 4.797 3.960 0.003 0.000 0.290 16 G C -1.832 173.174 174.900 0.176 0.000 1.410 16 G CA -0.827 44.364 45.100 0.151 0.000 0.844 16 G HN 0.889 nan 8.290 nan 0.000 0.478 17 I N 0.731 121.413 120.570 0.186 0.000 2.548 17 I HA 0.473 4.645 4.170 0.003 0.000 0.287 17 I C -0.202 175.979 176.117 0.106 0.000 1.103 17 I CA -1.026 60.355 61.300 0.135 0.000 1.049 17 I CB 2.071 40.153 38.000 0.136 0.000 1.232 17 I HN 0.524 nan 8.210 nan 0.000 0.429 18 V N 1.395 121.359 119.914 0.085 0.000 3.141 18 V HA 0.744 4.866 4.120 0.003 0.000 0.312 18 V C -0.356 175.785 176.094 0.078 0.000 1.157 18 V CA -0.426 61.914 62.300 0.067 0.000 1.041 18 V CB 2.079 33.938 31.823 0.060 0.000 1.071 18 V HN 0.611 nan 8.190 nan 0.000 0.441 19 T N 1.010 115.599 114.554 0.059 0.000 2.855 19 T HA 0.341 4.693 4.350 0.003 0.000 0.281 19 T C 1.037 175.806 174.700 0.115 0.000 1.007 19 T CA 0.490 62.628 62.100 0.064 0.000 1.009 19 T CB 1.524 70.409 68.868 0.028 0.000 0.983 19 T HN 1.059 nan 8.240 nan 0.000 0.455 20 S N 1.321 117.086 115.700 0.108 0.000 2.428 20 S HA -0.194 4.278 4.470 0.003 0.000 0.240 20 S C 1.396 176.079 174.600 0.139 0.000 1.036 20 S CA 1.732 60.008 58.200 0.126 0.000 1.009 20 S CB -0.283 62.960 63.200 0.072 0.000 0.803 20 S HN 0.635 nan 8.310 nan 0.000 0.486 21 D N -0.601 119.846 120.400 0.077 0.000 2.249 21 D HA 0.228 4.870 4.640 0.003 0.000 0.205 21 D C 1.513 177.802 176.300 -0.018 0.000 0.962 21 D CA 1.084 55.107 54.000 0.037 0.000 0.860 21 D CB 0.138 40.945 40.800 0.011 0.000 0.955 21 D HN 0.572 nan 8.370 nan 0.000 0.505 22 G N 0.873 109.630 108.800 -0.072 0.000 2.227 22 G HA2 -0.193 3.769 3.960 0.003 0.000 0.168 22 G HA3 -0.193 3.769 3.960 0.003 0.000 0.168 22 G C 0.140 174.882 174.900 -0.264 0.000 1.006 22 G CA -0.251 44.673 45.100 -0.293 0.000 0.684 22 G HN 0.286 nan 8.290 nan 0.000 0.489 23 E N 0.135 120.259 120.200 -0.128 0.000 2.373 23 E HA 0.488 4.840 4.350 0.003 0.000 0.263 23 E C 0.210 176.770 176.600 -0.068 0.000 1.073 23 E CA -0.283 56.068 56.400 -0.083 0.000 0.894 23 E CB 1.075 30.757 29.700 -0.029 0.000 1.008 23 E HN 0.165 nan 8.360 nan 0.000 0.420 24 V N 5.899 125.796 119.914 -0.029 0.000 2.592 24 V HA 0.030 4.152 4.120 0.003 0.000 0.278 24 V C 0.906 177.037 176.094 0.061 0.000 1.087 24 V CA -0.242 62.068 62.300 0.016 0.000 1.282 24 V CB 0.222 32.076 31.823 0.053 0.000 1.543 24 V HN 0.736 nan 8.190 nan 0.000 0.606 25 L N 0.907 122.176 121.223 0.075 0.000 2.198 25 L HA -0.155 4.187 4.340 0.003 0.000 0.218 25 L C 0.496 177.492 176.870 0.210 0.000 1.084 25 L CA 2.278 57.186 54.840 0.113 0.000 0.779 25 L CB -0.620 41.502 42.059 0.105 0.000 0.890 25 L HN 0.555 nan 8.230 nan 0.000 0.439 26 F N -0.438 119.517 119.950 0.007 0.000 2.703 26 F HA 0.416 4.945 4.527 0.003 0.000 0.308 26 F C -1.256 174.549 175.800 0.009 0.000 1.126 26 F CA -1.235 56.765 58.000 -0.001 0.000 0.959 26 F CB 1.229 40.221 39.000 -0.014 0.000 1.297 26 F HN 0.093 nan 8.300 nan 0.000 0.441 27 N N 3.225 121.347 118.700 -0.964 0.000 3.161 27 N HA 0.033 4.775 4.740 0.003 0.000 0.174 27 N C -1.751 173.322 175.510 -0.729 0.000 1.308 27 N CA -0.601 52.000 53.050 -0.748 0.000 1.294 27 N CB 0.077 38.431 38.487 -0.221 0.000 1.642 27 N HN 0.693 nan 8.380 nan 0.000 0.624 28 K N 0.770 120.534 120.400 -1.060 0.000 2.382 28 K HA 0.341 4.664 4.320 0.003 0.000 0.275 28 K C -0.660 175.789 176.600 -0.252 0.000 1.009 28 K CA 0.588 56.594 56.287 -0.468 0.000 0.970 28 K CB 0.591 32.936 32.500 -0.259 0.000 0.934 28 K HN 0.333 nan 8.250 nan 0.000 0.479 29 T N 4.287 118.740 114.554 -0.168 0.000 2.991 29 T HA 0.367 4.719 4.350 0.003 0.000 0.303 29 T C -0.794 173.851 174.700 -0.090 0.000 1.015 29 T CA -0.759 61.272 62.100 -0.116 0.000 1.007 29 T CB 0.613 69.421 68.868 -0.100 0.000 1.034 29 T HN 0.587 nan 8.240 nan 0.000 0.446 30 I N 0.314 120.833 120.570 -0.085 0.000 2.797 30 I HA 0.784 4.956 4.170 0.003 0.000 0.307 30 I C -0.396 175.693 176.117 -0.047 0.000 1.033 30 I CA -0.982 60.283 61.300 -0.059 0.000 1.071 30 I CB 1.298 39.268 38.000 -0.050 0.000 1.255 30 I HN 0.474 nan 8.210 nan 0.000 0.445 44 A N 1.748 124.619 122.820 0.086 0.000 1.984 44 A HA 0.427 4.749 4.320 0.003 0.000 0.214 44 A C 2.183 179.896 177.584 0.215 0.000 1.173 44 A CA 1.696 53.799 52.037 0.110 0.000 0.673 44 A CB -0.408 18.649 19.000 0.095 0.000 0.830 44 A HN 0.352 nan 8.150 nan 0.000 0.453 45 A N 0.900 123.853 122.820 0.222 0.000 1.978 45 A HA -0.220 4.103 4.320 0.003 0.000 0.220 45 A C 1.570 179.327 177.584 0.287 0.000 1.170 45 A CA 2.071 54.286 52.037 0.296 0.000 0.636 45 A CB -0.716 18.366 19.000 0.136 0.000 0.810 45 A HN 0.499 nan 8.150 nan 0.000 0.448 46 D N -1.418 119.089 120.400 0.177 0.000 2.149 46 D HA -0.178 4.464 4.640 0.003 0.000 0.198 46 D C 1.812 178.183 176.300 0.118 0.000 0.990 46 D CA 1.332 55.406 54.000 0.123 0.000 0.839 46 D CB -0.449 40.395 40.800 0.074 0.000 0.948 46 D HN 0.593 nan 8.370 nan 0.000 0.460 47 H N 0.206 119.279 119.070 0.005 0.000 2.426 47 H HA -0.138 4.420 4.556 0.003 0.000 0.298 47 H C 1.714 176.962 175.328 -0.134 0.000 1.107 47 H CA 1.425 57.410 56.048 -0.105 0.000 1.298 47 H CB 0.166 29.801 29.762 -0.211 0.000 1.377 47 H HN 0.415 nan 8.280 nan 0.000 0.519 48 H N -0.737 118.456 119.070 0.206 0.000 2.317 48 H HA 0.049 4.607 4.556 0.003 0.000 0.304 48 H C 2.378 177.861 175.328 0.258 0.000 1.067 48 H CA 0.985 57.157 56.048 0.208 0.000 1.352 48 H CB -0.288 29.639 29.762 0.274 0.000 1.398 48 H HN 0.395 nan 8.280 nan 0.000 0.510 49 A N 1.267 124.290 122.820 0.338 0.000 1.933 49 A HA -0.183 4.139 4.320 0.003 0.000 0.218 49 A C 2.214 179.897 177.584 0.164 0.000 1.175 49 A CA 1.600 53.781 52.037 0.239 0.000 0.628 49 A CB -0.453 18.632 19.000 0.142 0.000 0.814 49 A HN 0.442 nan 8.150 nan 0.000 0.444 50 E N -0.631 119.626 120.200 0.095 0.000 2.338 50 E HA -0.134 4.218 4.350 0.003 0.000 0.197 50 E C 1.616 178.227 176.600 0.018 0.000 1.007 50 E CA 1.513 57.931 56.400 0.029 0.000 0.849 50 E CB 0.053 29.733 29.700 -0.033 0.000 0.774 50 E HN 0.815 nan 8.360 nan 0.000 0.506 51 T N -3.615 110.960 114.554 0.035 0.000 2.955 51 T HA 0.097 4.449 4.350 0.003 0.000 0.251 51 T C 1.516 176.226 174.700 0.017 0.000 1.002 51 T CA -0.409 61.680 62.100 -0.018 0.000 0.970 51 T CB -0.544 68.264 68.868 -0.100 0.000 1.091 51 T HN 0.030 nan 8.240 nan 0.000 0.495 52 F N 3.128 123.109 119.950 0.052 0.000 2.126 52 F HA 0.036 4.565 4.527 0.003 0.000 0.299 52 F C -0.303 175.517 175.800 0.033 0.000 1.096 52 F CA 1.274 59.305 58.000 0.052 0.000 1.255 52 F CB -0.552 38.484 39.000 0.059 0.000 0.997 52 F HN 0.221 nan 8.300 nan 0.000 0.479 53 P HA -0.173 nan 4.420 nan 0.000 0.218 53 P C 1.231 178.589 177.300 0.097 0.000 1.152 53 P CA 1.482 64.668 63.100 0.144 0.000 0.826 53 P CB -0.189 31.577 31.700 0.110 0.000 0.790 54 K N -0.058 120.386 120.400 0.074 0.000 2.218 54 K HA -0.114 4.208 4.320 0.003 0.000 0.205 54 K C 2.034 178.655 176.600 0.036 0.000 1.046 54 K CA 1.107 57.419 56.287 0.041 0.000 0.933 54 K CB -0.432 32.079 32.500 0.019 0.000 0.728 54 K HN 0.118 nan 8.250 nan 0.000 0.454 55 L N 0.002 121.252 121.223 0.045 0.000 2.298 55 L HA 0.034 4.376 4.340 0.003 0.000 0.209 55 L C 1.926 178.817 176.870 0.035 0.000 1.084 55 L CA 0.346 55.219 54.840 0.054 0.000 0.816 55 L CB -0.007 42.066 42.059 0.024 0.000 0.967 55 L HN 0.104 nan 8.230 nan 0.000 0.460 56 I N -0.319 120.258 120.570 0.011 0.000 2.830 56 I HA -0.193 3.979 4.170 0.003 0.000 0.263 56 I C 2.537 178.540 176.117 -0.189 0.000 1.230 56 I CA 0.566 61.770 61.300 -0.160 0.000 1.480 56 I CB -0.376 37.561 38.000 -0.106 0.000 1.095 56 I HN 0.248 nan 8.210 nan 0.000 0.455 57 K N 2.077 122.463 120.400 -0.023 0.000 2.001 57 K HA -0.261 4.061 4.320 0.003 0.000 0.214 57 K C 1.777 178.338 176.600 -0.065 0.000 1.050 57 K CA 2.052 58.353 56.287 0.023 0.000 0.934 57 K CB -0.153 32.367 32.500 0.032 0.000 0.718 57 K HN 0.376 nan 8.250 nan 0.000 0.443 58 E N -0.084 120.042 120.200 -0.124 0.000 2.058 58 E HA -0.191 4.161 4.350 0.003 0.000 0.194 58 E C 2.029 178.284 176.600 -0.576 0.000 0.997 58 E CA 1.198 57.464 56.400 -0.225 0.000 0.801 58 E CB -0.189 29.471 29.700 -0.065 0.000 0.746 58 E HN 0.498 nan 8.360 nan 0.000 0.450 59 A N 0.748 123.060 122.820 -0.847 0.000 1.940 59 A HA -0.180 4.143 4.320 0.003 0.000 0.219 59 A C 1.788 179.045 177.584 -0.545 0.000 1.176 59 A CA 1.265 52.656 52.037 -1.077 0.000 0.631 59 A CB -0.628 17.888 19.000 -0.807 0.000 0.814 59 A HN 0.179 nan 8.150 nan 0.000 0.446 60 F N 0.002 119.810 119.950 -0.238 0.000 2.558 60 F HA 0.054 4.583 4.527 0.003 0.000 0.298 60 F C 2.121 177.845 175.800 -0.126 0.000 1.119 60 F CA 0.985 58.902 58.000 -0.138 0.000 1.451 60 F CB -0.393 38.557 39.000 -0.084 0.000 1.091 60 F HN 0.336 nan 8.300 nan 0.000 0.563 61 E N -0.757 119.443 120.200 -0.000 0.000 2.442 61 E HA -0.014 4.338 4.350 0.003 0.000 0.195 61 E C 2.101 178.670 176.600 -0.052 0.000 1.030 61 E CA 0.238 56.625 56.400 -0.021 0.000 0.869 61 E CB 0.165 29.848 29.700 -0.028 0.000 0.857 61 E HN 0.160 nan 8.360 nan 0.000 0.505 62 V N 0.427 120.269 119.914 -0.120 0.000 2.685 62 V HA -0.006 4.116 4.120 0.003 0.000 0.244 62 V C 0.534 176.614 176.094 -0.024 0.000 1.054 62 V CA 0.576 62.831 62.300 -0.074 0.000 1.076 62 V CB 0.858 32.619 31.823 -0.104 0.000 0.725 62 V HN 0.059 nan 8.190 nan 0.000 0.467 63 V N -0.256 119.647 119.914 -0.018 0.000 2.655 63 V HA 0.542 4.664 4.120 0.003 0.000 0.301 63 V C -1.213 174.961 176.094 0.133 0.000 1.082 63 V CA -1.429 60.898 62.300 0.044 0.000 0.899 63 V CB 1.431 33.282 31.823 0.046 0.000 1.014 63 V HN 0.476 nan 8.190 nan 0.000 0.429 64 D N 3.315 123.777 120.400 0.103 0.000 2.358 64 D HA 0.315 4.957 4.640 0.003 0.000 0.244 64 D C 1.239 177.565 176.300 0.044 0.000 1.163 64 D CA -0.405 53.647 54.000 0.087 0.000 0.945 64 D CB 1.072 41.860 40.800 -0.019 0.000 1.152 64 D HN 0.666 nan 8.370 nan 0.000 0.451 65 K N 1.296 121.535 120.400 -0.268 0.000 2.107 65 K HA -0.338 3.984 4.320 0.003 0.000 0.211 65 K C 1.141 177.688 176.600 -0.090 0.000 1.049 65 K CA 1.666 57.737 56.287 -0.361 0.000 0.927 65 K CB -0.793 31.257 32.500 -0.750 0.000 0.714 65 K HN 0.300 nan 8.250 nan 0.000 0.452 66 N N 1.304 119.953 118.700 -0.086 0.000 2.334 66 N HA -0.151 4.591 4.740 0.003 0.000 0.187 66 N C 1.326 176.839 175.510 0.004 0.000 1.016 66 N CA 1.423 54.451 53.050 -0.037 0.000 0.879 66 N CB -0.121 38.344 38.487 -0.037 0.000 0.965 66 N HN 0.491 nan 8.380 nan 0.000 0.438 67 E N -0.286 119.931 120.200 0.027 0.000 2.299 67 E HA 0.096 4.448 4.350 0.003 0.000 0.193 67 E C 0.039 176.671 176.600 0.053 0.000 0.998 67 E CA 0.021 56.447 56.400 0.043 0.000 0.851 67 E CB 0.211 29.942 29.700 0.052 0.000 0.795 67 E HN 0.315 nan 8.360 nan 0.000 0.492 68 I N 1.562 122.176 120.570 0.074 0.000 2.556 68 I HA -0.064 4.108 4.170 0.003 0.000 0.284 68 I C 0.379 176.521 176.117 0.042 0.000 1.114 68 I CA 0.392 61.736 61.300 0.074 0.000 1.418 68 I CB 0.953 39.031 38.000 0.129 0.000 1.394 68 I HN -0.075 nan 8.210 nan 0.000 0.552 69 D N 4.822 125.232 120.400 0.016 0.000 2.423 69 D HA 0.347 4.989 4.640 0.003 0.000 0.208 69 D C -0.318 175.937 176.300 -0.075 0.000 1.068 69 D CA 0.402 54.397 54.000 -0.008 0.000 0.860 69 D CB 0.681 41.479 40.800 -0.003 0.000 0.992 69 D HN 0.221 nan 8.370 nan 0.000 0.504 70 L N 0.577 121.745 121.223 -0.092 0.000 2.472 70 L HA 0.440 4.782 4.340 0.003 0.000 0.260 70 L C -1.665 175.157 176.870 -0.081 0.000 0.963 70 L CA -0.877 53.861 54.840 -0.171 0.000 0.829 70 L CB 2.413 44.278 42.059 -0.322 0.000 1.348 70 L HN -0.258 nan 8.230 nan 0.000 0.408 71 I N 2.830 123.363 120.570 -0.061 0.000 2.378 71 I HA 0.636 4.808 4.170 0.003 0.000 0.291 71 I C -0.025 176.101 176.117 0.015 0.000 0.992 71 I CA 0.072 61.375 61.300 0.004 0.000 1.154 71 I CB 1.883 39.907 38.000 0.040 0.000 1.315 71 I HN 0.553 nan 8.210 nan 0.000 0.448 72 A N 6.732 129.568 122.820 0.026 0.000 2.355 72 A HA 0.897 5.219 4.320 0.003 0.000 0.317 72 A C -0.979 176.671 177.584 0.109 0.000 1.094 72 A CA -0.433 51.604 52.037 0.000 0.000 0.764 72 A CB 0.775 19.723 19.000 -0.087 0.000 1.230 72 A HN 0.570 nan 8.150 nan 0.000 0.448 73 F N 0.605 120.531 119.950 -0.041 0.000 2.620 73 F HA 0.758 5.288 4.527 0.004 0.000 0.320 73 F C 0.255 176.049 175.800 -0.010 0.000 1.069 73 F CA -0.872 57.109 58.000 -0.031 0.000 0.953 73 F CB 1.393 40.353 39.000 -0.067 0.000 1.322 73 F HN 0.491 nan 8.300 nan 0.000 0.479 74 S N 0.954 116.682 115.700 0.046 0.000 2.414 74 S HA 0.128 4.601 4.470 0.003 0.000 0.290 74 S C 0.549 175.140 174.600 -0.014 0.000 1.160 74 S CA -0.343 57.828 58.200 -0.049 0.000 1.069 74 S CB 1.044 64.243 63.200 -0.002 0.000 1.012 74 S HN 0.935 nan 8.310 nan 0.000 0.510 75 Q N 3.244 122.915 119.800 -0.216 0.000 2.297 75 Q HA 0.276 4.618 4.340 0.003 0.000 0.204 75 Q C 0.831 176.921 176.000 0.150 0.000 0.962 75 Q CA 0.897 56.679 55.803 -0.035 0.000 0.879 75 Q CB -0.071 28.590 28.738 -0.128 0.000 0.947 75 Q HN 1.085 nan 8.270 nan 0.000 0.462 76 G N -0.324 108.592 108.800 0.194 0.000 2.352 76 G HA2 0.084 4.046 3.960 0.003 0.000 0.302 76 G HA3 0.084 4.046 3.960 0.003 0.000 0.302 76 G C -3.250 171.827 174.900 0.294 0.000 1.370 76 G CA -0.823 44.425 45.100 0.246 0.000 0.918 76 G HN -0.060 nan 8.290 nan 0.000 0.610 77 P HA 0.715 nan 4.420 nan 0.000 0.281 77 P C 0.520 177.907 177.300 0.144 0.000 1.281 77 P CA 0.659 63.892 63.100 0.220 0.000 0.811 77 P CB 2.181 34.013 31.700 0.219 0.000 1.154 78 G N -0.747 108.116 108.800 0.106 0.000 2.404 78 G HA2 0.288 4.250 3.960 0.003 0.000 0.253 78 G HA3 0.288 4.250 3.960 0.003 0.000 0.253 78 G C -1.857 173.075 174.900 0.053 0.000 1.253 78 G CA -0.758 44.382 45.100 0.067 0.000 0.917 78 G HN 0.437 nan 8.290 nan 0.000 0.480 79 L N 1.736 122.980 121.223 0.034 0.000 2.307 79 L HA 0.552 4.894 4.340 0.003 0.000 0.282 79 L C 1.950 178.830 176.870 0.017 0.000 1.051 79 L CA 0.241 55.100 54.840 0.031 0.000 0.804 79 L CB 1.258 43.340 42.059 0.037 0.000 1.197 79 L HN 0.964 nan 8.230 nan 0.000 0.431 80 G N 3.227 112.039 108.800 0.020 0.000 2.940 80 G HA2 -0.244 3.718 3.960 0.003 0.000 0.215 80 G HA3 -0.244 3.718 3.960 0.003 0.000 0.215 80 G C -0.804 174.096 174.900 0.001 0.000 1.322 80 G CA 1.049 46.156 45.100 0.012 0.000 0.781 80 G HN 0.636 nan 8.290 nan 0.000 0.728 81 P HA -0.235 nan 4.420 nan 0.000 0.222 81 P C 2.196 179.484 177.300 -0.019 0.000 1.157 81 P CA 2.541 65.646 63.100 0.008 0.000 0.905 81 P CB -0.389 31.330 31.700 0.033 0.000 0.792 82 S N -1.548 114.127 115.700 -0.042 0.000 2.368 82 S HA -0.075 4.397 4.470 0.003 0.000 0.224 82 S C 1.934 176.404 174.600 -0.216 0.000 1.029 82 S CA 0.834 58.922 58.200 -0.185 0.000 0.988 82 S CB -0.883 62.227 63.200 -0.151 0.000 0.838 82 S HN -0.011 nan 8.310 nan 0.000 0.462 83 L N 1.081 122.244 121.223 -0.100 0.000 1.994 83 L HA -0.071 4.271 4.340 0.003 0.000 0.208 83 L C 2.880 179.715 176.870 -0.057 0.000 1.071 83 L CA 1.382 56.194 54.840 -0.048 0.000 0.745 83 L CB -0.566 41.499 42.059 0.010 0.000 0.892 83 L HN 0.225 nan 8.230 nan 0.000 0.431 84 R N -0.372 120.096 120.500 -0.054 0.000 2.119 84 R HA -0.200 4.142 4.340 0.003 0.000 0.246 84 R C 2.201 178.437 176.300 -0.107 0.000 1.146 84 R CA 1.728 57.787 56.100 -0.068 0.000 0.962 84 R CB -0.825 29.449 30.300 -0.043 0.000 0.863 84 R HN 0.235 nan 8.270 nan 0.000 0.442 85 V N 0.546 120.403 119.914 -0.095 0.000 2.237 85 V HA -0.252 3.870 4.120 0.003 0.000 0.245 85 V C 2.292 178.268 176.094 -0.196 0.000 1.046 85 V CA 2.388 64.631 62.300 -0.095 0.000 1.007 85 V CB -0.696 31.122 31.823 -0.010 0.000 0.638 85 V HN 0.452 nan 8.190 nan 0.000 0.445 86 T N 0.625 115.052 114.554 -0.212 0.000 2.699 86 T HA -0.253 4.099 4.350 0.003 0.000 0.268 86 T C 2.031 176.474 174.700 -0.428 0.000 1.036 86 T CA 1.696 63.580 62.100 -0.360 0.000 1.147 86 T CB -0.613 68.189 68.868 -0.110 0.000 0.862 86 T HN 0.571 nan 8.240 nan 0.000 0.446 87 A N 1.641 124.227 122.820 -0.391 0.000 1.873 87 A HA -0.199 4.123 4.320 0.003 0.000 0.218 87 A C 2.595 179.833 177.584 -0.576 0.000 1.193 87 A CA 2.404 54.017 52.037 -0.706 0.000 0.629 87 A CB -1.547 17.204 19.000 -0.415 0.000 0.826 87 A HN 0.486 nan 8.150 nan 0.000 0.447 88 T N -0.054 114.292 114.554 -0.346 0.000 2.580 88 T HA -0.185 4.168 4.350 0.003 0.000 0.265 88 T C 1.910 176.447 174.700 -0.271 0.000 1.063 88 T CA 2.101 64.050 62.100 -0.252 0.000 1.170 88 T CB -0.805 67.965 68.868 -0.162 0.000 0.863 88 T HN 0.191 nan 8.240 nan 0.000 0.418 89 V N 1.903 121.634 119.914 -0.305 0.000 2.277 89 V HA -0.294 3.828 4.120 0.003 0.000 0.253 89 V C 2.811 178.733 176.094 -0.286 0.000 1.067 89 V CA 2.099 64.210 62.300 -0.315 0.000 1.047 89 V CB -1.326 30.164 31.823 -0.555 0.000 0.649 89 V HN 0.604 nan 8.190 nan 0.000 0.447 90 A N -0.657 121.942 122.820 -0.367 0.000 1.898 90 A HA -0.137 4.185 4.320 0.003 0.000 0.214 90 A C 2.279 179.735 177.584 -0.214 0.000 1.183 90 A CA 1.559 53.437 52.037 -0.265 0.000 0.622 90 A CB -0.452 18.380 19.000 -0.279 0.000 0.824 90 A HN 0.445 nan 8.150 nan 0.000 0.444 91 R N -0.381 119.934 120.500 -0.309 0.000 2.132 91 R HA -0.131 4.211 4.340 0.003 0.000 0.233 91 R C 2.349 178.583 176.300 -0.109 0.000 1.125 91 R CA 2.499 58.483 56.100 -0.194 0.000 0.914 91 R CB -1.300 28.872 30.300 -0.212 0.000 0.845 91 R HN 0.523 nan 8.270 nan 0.000 0.431 92 T N 1.176 115.664 114.554 -0.110 0.000 2.505 92 T HA -0.246 4.106 4.350 0.003 0.000 0.259 92 T C 1.664 176.342 174.700 -0.036 0.000 1.158 92 T CA 1.821 63.882 62.100 -0.065 0.000 1.190 92 T CB -0.597 68.233 68.868 -0.064 0.000 0.864 92 T HN 0.151 nan 8.240 nan 0.000 0.413 93 L N 1.291 122.495 121.223 -0.032 0.000 2.211 93 L HA -0.187 4.155 4.340 0.003 0.000 0.216 93 L C 2.571 179.454 176.870 0.023 0.000 1.092 93 L CA 2.319 57.168 54.840 0.016 0.000 0.767 93 L CB -0.780 41.297 42.059 0.030 0.000 0.894 93 L HN 0.468 nan 8.230 nan 0.000 0.437 94 S N -1.542 114.158 115.700 0.001 0.000 2.377 94 S HA -0.102 4.370 4.470 0.003 0.000 0.223 94 S C 1.997 176.606 174.600 0.015 0.000 1.030 94 S CA 1.011 59.220 58.200 0.015 0.000 0.970 94 S CB -0.637 62.573 63.200 0.017 0.000 0.830 94 S HN 0.485 nan 8.310 nan 0.000 0.473 95 L N 1.108 122.332 121.223 0.001 0.000 2.083 95 L HA -0.068 4.274 4.340 0.003 0.000 0.209 95 L C 2.936 179.807 176.870 0.002 0.000 1.083 95 L CA 1.598 56.439 54.840 0.002 0.000 0.752 95 L CB -1.547 40.506 42.059 -0.009 0.000 0.899 95 L HN 0.354 nan 8.230 nan 0.000 0.433 96 T N 0.466 115.020 114.554 0.001 0.000 2.849 96 T HA -0.093 4.259 4.350 0.003 0.000 0.270 96 T C 1.550 176.248 174.700 -0.004 0.000 1.066 96 T CA 1.226 63.325 62.100 -0.001 0.000 1.130 96 T CB -0.089 68.783 68.868 0.006 0.000 0.864 96 T HN 0.255 nan 8.240 nan 0.000 0.481 97 L N -0.375 120.852 121.223 0.007 0.000 3.016 97 L HA 0.408 4.750 4.340 0.003 0.000 0.267 97 L C 0.484 177.363 176.870 0.015 0.000 1.182 97 L CA -0.354 54.489 54.840 0.004 0.000 0.997 97 L CB 0.057 42.123 42.059 0.013 0.000 1.354 97 L HN -0.007 nan 8.230 nan 0.000 0.569 98 K N 2.243 122.655 120.400 0.019 0.000 3.730 98 K HA -0.182 4.140 4.320 0.003 0.000 0.276 98 K C -0.893 175.735 176.600 0.047 0.000 0.904 98 K CA 0.674 56.979 56.287 0.031 0.000 0.741 98 K CB -0.427 32.088 32.500 0.025 0.000 1.542 98 K HN 0.087 nan 8.250 nan 0.000 0.446 99 K N 0.970 121.399 120.400 0.049 0.000 2.422 99 K HA 0.433 4.755 4.320 0.003 0.000 0.251 99 K C -2.618 174.016 176.600 0.057 0.000 0.933 99 K CA -2.211 54.109 56.287 0.054 0.000 0.798 99 K CB 1.653 34.174 32.500 0.035 0.000 1.238 99 K HN -0.028 nan 8.250 nan 0.000 0.428 100 P HA 0.096 nan 4.420 nan 0.000 0.267 100 P C -0.453 176.837 177.300 -0.017 0.000 1.195 100 P CA 0.076 63.211 63.100 0.058 0.000 0.773 100 P CB 0.492 32.149 31.700 -0.071 0.000 0.837 101 I N 2.474 123.063 120.570 0.032 0.000 2.619 101 I HA 0.528 4.700 4.170 0.003 0.000 0.292 101 I C -1.100 175.050 176.117 0.055 0.000 1.100 101 I CA -1.066 60.266 61.300 0.053 0.000 1.043 101 I CB 1.273 39.344 38.000 0.118 0.000 1.239 101 I HN 0.226 nan 8.210 nan 0.000 0.420 102 I N 4.319 124.897 120.570 0.013 0.000 2.607 102 I HA 0.710 4.882 4.170 0.003 0.000 0.290 102 I C 0.063 176.025 176.117 -0.258 0.000 1.129 102 I CA -0.747 60.523 61.300 -0.050 0.000 1.042 102 I CB 1.703 39.641 38.000 -0.103 0.000 1.242 102 I HN 0.561 nan 8.210 nan 0.000 0.421 103 G N 3.964 112.507 108.800 -0.429 0.000 2.569 103 G HA2 0.554 4.516 3.960 0.003 0.000 0.249 103 G HA3 0.554 4.516 3.960 0.003 0.000 0.249 103 G C -0.675 173.967 174.900 -0.429 0.000 1.216 103 G CA -0.367 44.150 45.100 -0.972 0.000 0.845 103 G HN 0.528 nan 8.290 nan 0.000 0.568 104 V N 1.450 121.133 119.914 -0.385 0.000 2.971 104 V HA 0.288 4.410 4.120 0.003 0.000 0.309 104 V C -0.319 175.710 176.094 -0.108 0.000 1.130 104 V CA -1.277 60.899 62.300 -0.207 0.000 0.964 104 V CB 2.194 33.867 31.823 -0.250 0.000 1.029 104 V HN 0.837 nan 8.190 nan 0.000 0.427 105 N N 1.738 120.334 118.700 -0.174 0.000 2.442 105 N HA 0.028 4.770 4.740 0.003 0.000 0.265 105 N C 0.974 176.417 175.510 -0.112 0.000 1.138 105 N CA 0.202 53.092 53.050 -0.268 0.000 0.956 105 N CB 0.836 38.985 38.487 -0.563 0.000 1.067 105 N HN 0.849 nan 8.380 nan 0.000 0.474 106 H N 3.374 122.379 119.070 -0.109 0.000 2.353 106 H HA -0.108 4.450 4.556 0.004 0.000 0.298 106 H C 1.418 176.697 175.328 -0.081 0.000 1.103 106 H CA 2.101 58.118 56.048 -0.052 0.000 1.293 106 H CB -0.037 29.770 29.762 0.075 0.000 1.372 106 H HN 0.635 nan 8.280 nan 0.000 0.501 107 C N -0.346 118.861 119.300 -0.155 0.000 2.594 107 C HA 0.190 4.652 4.460 0.003 0.000 0.265 107 C C 2.735 177.480 174.990 -0.407 0.000 1.351 107 C CA -0.019 58.759 59.018 -0.401 0.000 1.744 107 C CB -0.774 26.820 27.740 -0.244 0.000 1.890 107 C HN 0.534 nan 8.230 nan 0.000 0.551 108 I N 1.107 121.481 120.570 -0.326 0.000 2.867 108 I HA 0.003 4.175 4.170 0.003 0.000 0.265 108 I C 2.709 178.641 176.117 -0.308 0.000 1.162 108 I CA 0.944 62.023 61.300 -0.368 0.000 1.471 108 I CB -0.480 37.369 38.000 -0.252 0.000 1.123 108 I HN 0.192 nan 8.210 nan 0.000 0.440 109 A N 0.569 123.225 122.820 -0.272 0.000 1.933 109 A HA -0.235 4.087 4.320 0.003 0.000 0.218 109 A C 2.212 179.644 177.584 -0.254 0.000 1.175 109 A CA 1.541 53.431 52.037 -0.246 0.000 0.628 109 A CB -0.817 18.060 19.000 -0.205 0.000 0.814 109 A HN 0.378 nan 8.150 nan 0.000 0.444 110 H N -0.432 118.437 119.070 -0.334 0.000 2.357 110 H HA -0.101 4.457 4.556 0.003 0.000 0.301 110 H C 2.115 177.278 175.328 -0.274 0.000 1.082 110 H CA 1.975 57.815 56.048 -0.347 0.000 1.342 110 H CB -0.131 29.244 29.762 -0.644 0.000 1.389 110 H HN 0.681 nan 8.280 nan 0.000 0.511 111 I N -0.786 119.675 120.570 -0.181 0.000 3.226 111 I HA 0.018 4.190 4.170 0.003 0.000 0.277 111 I C 1.821 177.893 176.117 -0.075 0.000 1.243 111 I CA 1.014 62.224 61.300 -0.151 0.000 1.459 111 I CB 0.146 38.013 38.000 -0.222 0.000 1.093 111 I HN -0.123 nan 8.210 nan 0.000 0.453 112 E N 0.836 120.994 120.200 -0.070 0.000 2.102 112 E HA -0.013 4.339 4.350 0.003 0.000 0.190 112 E C 2.087 178.800 176.600 0.188 0.000 0.971 112 E CA 0.833 57.277 56.400 0.073 0.000 0.821 112 E CB -0.194 29.488 29.700 -0.031 0.000 0.777 112 E HN 0.538 nan 8.360 nan 0.000 0.460 113 I N 1.301 121.907 120.570 0.060 0.000 2.335 113 I HA -0.177 3.995 4.170 0.003 0.000 0.251 113 I C 2.003 177.970 176.117 -0.251 0.000 1.129 113 I CA 1.491 62.710 61.300 -0.136 0.000 1.402 113 I CB -0.454 37.422 38.000 -0.206 0.000 1.069 113 I HN 0.065 nan 8.210 nan 0.000 0.424 114 G N 0.130 108.855 108.800 -0.126 0.000 2.511 114 G HA2 -0.300 3.662 3.960 0.003 0.000 0.216 114 G HA3 -0.300 3.662 3.960 0.003 0.000 0.216 114 G C 1.722 176.531 174.900 -0.151 0.000 1.218 114 G CA 0.932 45.960 45.100 -0.120 0.000 0.788 114 G HN 0.370 nan 8.290 nan 0.000 0.560 115 K N -0.166 120.184 120.400 -0.083 0.000 2.228 115 K HA -0.008 4.314 4.320 0.003 0.000 0.205 115 K C 2.354 178.864 176.600 -0.151 0.000 1.045 115 K CA 0.761 56.996 56.287 -0.086 0.000 0.931 115 K CB -0.221 32.303 32.500 0.041 0.000 0.727 115 K HN 0.278 nan 8.250 nan 0.000 0.458 116 L N 0.473 121.553 121.223 -0.238 0.000 2.084 116 L HA -0.079 4.263 4.340 0.003 0.000 0.202 116 L C 1.624 178.266 176.870 -0.380 0.000 1.074 116 L CA 1.460 56.048 54.840 -0.419 0.000 0.757 116 L CB -0.221 41.291 42.059 -0.912 0.000 0.918 116 L HN 0.284 nan 8.230 nan 0.000 0.444 117 T N -4.663 109.651 114.554 -0.400 0.000 3.330 117 T HA 0.046 4.398 4.350 0.003 0.000 0.249 117 T C 0.862 175.460 174.700 -0.171 0.000 0.980 117 T CA 0.439 62.358 62.100 -0.301 0.000 0.920 117 T CB -0.336 68.293 68.868 -0.398 0.000 1.065 117 T HN 0.517 nan 8.240 nan 0.000 0.588 118 T N -2.962 111.472 114.554 -0.199 0.000 3.123 118 T HA 0.227 4.579 4.350 0.003 0.000 0.259 118 T C 0.082 174.618 174.700 -0.273 0.000 0.871 118 T CA 0.087 62.068 62.100 -0.198 0.000 0.857 118 T CB 0.011 68.721 68.868 -0.263 0.000 1.267 118 T HN 0.173 nan 8.240 nan 0.000 0.556 119 E N 0.719 120.761 120.200 -0.263 0.000 2.416 119 E HA -0.054 4.298 4.350 0.003 0.000 0.249 119 E C 0.160 176.531 176.600 -0.382 0.000 1.124 119 E CA 0.750 57.010 56.400 -0.234 0.000 0.732 119 E CB -2.043 27.578 29.700 -0.131 0.000 1.286 119 E HN 1.025 nan 8.360 nan 0.000 0.394 120 A N 0.102 122.611 122.820 -0.518 0.000 2.239 120 A HA 0.705 5.027 4.320 0.003 0.000 0.303 120 A C 1.187 178.656 177.584 -0.191 0.000 1.114 120 A CA 0.352 52.094 52.037 -0.492 0.000 0.871 120 A CB 0.660 19.316 19.000 -0.573 0.000 1.201 120 A HN 0.278 nan 8.150 nan 0.000 0.506 121 E N -1.490 118.657 120.200 -0.088 0.000 2.879 121 E HA 0.193 4.545 4.350 0.003 0.000 0.206 121 E C -0.867 175.750 176.600 0.028 0.000 0.969 121 E CA 0.370 56.760 56.400 -0.016 0.000 1.496 121 E CB 0.417 30.114 29.700 -0.004 0.000 1.454 121 E HN 0.475 nan 8.360 nan 0.000 0.750 122 D N 1.974 122.402 120.400 0.046 0.000 2.381 122 D HA 0.273 4.915 4.640 0.003 0.000 0.245 122 D C -2.874 173.487 176.300 0.101 0.000 1.297 122 D CA -1.809 52.242 54.000 0.085 0.000 0.931 122 D CB 1.670 42.519 40.800 0.082 0.000 1.334 122 D HN -0.100 nan 8.370 nan 0.000 0.535 123 P HA 0.325 nan 4.420 nan 0.000 0.289 123 P C -0.861 176.521 177.300 0.137 0.000 1.293 123 P CA -1.068 62.108 63.100 0.126 0.000 0.897 123 P CB 1.380 33.151 31.700 0.120 0.000 1.166 124 L N 2.245 123.532 121.223 0.108 0.000 2.268 124 L HA 0.330 4.672 4.340 0.003 0.000 0.289 124 L C -0.385 176.554 176.870 0.114 0.000 1.064 124 L CA 0.214 55.112 54.840 0.097 0.000 0.824 124 L CB -0.181 41.905 42.059 0.045 0.000 1.202 124 L HN 0.479 nan 8.230 nan 0.000 0.433 125 T N 4.644 119.276 114.554 0.130 0.000 2.771 125 T HA 0.394 4.746 4.350 0.003 0.000 0.281 125 T C -0.469 174.300 174.700 0.115 0.000 0.982 125 T CA -0.721 61.441 62.100 0.103 0.000 0.978 125 T CB 1.195 70.102 68.868 0.065 0.000 0.930 125 T HN 0.535 nan 8.240 nan 0.000 0.447 126 L N 6.332 127.619 121.223 0.106 0.000 2.268 126 L HA 0.490 4.832 4.340 0.003 0.000 0.289 126 L C -1.245 175.703 176.870 0.130 0.000 1.064 126 L CA -0.733 54.174 54.840 0.111 0.000 0.824 126 L CB 0.189 42.300 42.059 0.085 0.000 1.202 126 L HN 0.776 nan 8.230 nan 0.000 0.433 127 Y N 6.673 126.954 120.300 -0.031 0.000 2.434 127 Y HA 0.573 5.125 4.550 0.004 0.000 0.341 127 Y C -0.888 174.961 175.900 -0.085 0.000 0.965 127 Y CA -1.322 56.718 58.100 -0.100 0.000 1.205 127 Y CB 0.819 39.211 38.460 -0.114 0.000 1.121 127 Y HN 0.436 nan 8.280 nan 0.000 0.507 128 V N 3.676 123.491 119.914 -0.166 0.000 2.638 128 V HA 0.981 5.103 4.120 0.003 0.000 0.306 128 V C -0.522 175.414 176.094 -0.263 0.000 1.052 128 V CA -0.036 62.122 62.300 -0.236 0.000 0.885 128 V CB 1.024 32.784 31.823 -0.105 0.000 0.999 128 V HN 0.845 nan 8.190 nan 0.000 0.424 129 S N 2.591 118.128 115.700 -0.272 0.000 2.862 129 S HA 0.668 5.140 4.470 0.003 0.000 0.300 129 S C 0.899 175.430 174.600 -0.114 0.000 1.240 129 S CA 0.014 58.106 58.200 -0.179 0.000 1.025 129 S CB 0.814 63.890 63.200 -0.207 0.000 1.340 129 S HN 1.549 nan 8.310 nan 0.000 0.544 130 G N -0.269 108.501 108.800 -0.050 0.000 2.551 130 G HA2 0.396 4.358 3.960 0.003 0.000 0.216 130 G HA3 0.396 4.358 3.960 0.003 0.000 0.216 130 G C 0.981 175.879 174.900 -0.004 0.000 1.137 130 G CA 0.704 45.798 45.100 -0.010 0.000 0.798 130 G HN 1.112 nan 8.290 nan 0.000 0.536 131 G N -0.173 108.616 108.800 -0.017 0.000 2.645 131 G HA2 0.138 4.100 3.960 0.003 0.000 0.207 131 G HA3 0.138 4.100 3.960 0.003 0.000 0.207 131 G C 0.537 175.409 174.900 -0.045 0.000 1.145 131 G CA -0.211 44.895 45.100 0.009 0.000 0.831 131 G HN 0.262 nan 8.290 nan 0.000 0.563 132 N N 0.054 118.636 118.700 -0.198 0.000 2.362 132 N HA 0.549 5.291 4.740 0.003 0.000 0.299 132 N C -1.469 173.868 175.510 -0.289 0.000 1.170 132 N CA -0.097 52.794 53.050 -0.264 0.000 0.825 132 N CB 1.999 40.215 38.487 -0.453 0.000 1.299 132 N HN -0.132 nan 8.380 nan 0.000 0.502 133 T N 1.355 115.830 114.554 -0.132 0.000 3.089 133 T HA 0.349 4.701 4.350 0.003 0.000 0.340 133 T C -0.795 173.911 174.700 0.011 0.000 1.008 133 T CA -0.496 61.573 62.100 -0.052 0.000 1.096 133 T CB 0.844 69.781 68.868 0.115 0.000 1.024 133 T HN 0.343 nan 8.240 nan 0.000 0.477 134 Q N 1.442 121.259 119.800 0.030 0.000 2.345 134 Q HA 0.612 4.955 4.340 0.003 0.000 0.275 134 Q C -1.169 174.920 176.000 0.147 0.000 1.063 134 Q CA -0.968 54.899 55.803 0.106 0.000 0.819 134 Q CB 3.108 31.940 28.738 0.156 0.000 1.356 134 Q HN 0.386 nan 8.270 nan 0.000 0.418 135 V N 4.548 124.550 119.914 0.147 0.000 2.318 135 V HA 0.427 4.549 4.120 0.003 0.000 0.271 135 V C -0.165 176.075 176.094 0.243 0.000 1.030 135 V CA -0.512 61.894 62.300 0.176 0.000 0.844 135 V CB 0.537 32.458 31.823 0.162 0.000 1.015 135 V HN 0.557 nan 8.190 nan 0.000 0.460 136 I N 2.344 123.060 120.570 0.244 0.000 2.608 136 I HA 1.035 5.207 4.170 0.003 0.000 0.295 136 I C -0.470 175.862 176.117 0.359 0.000 1.049 136 I CA -0.889 60.604 61.300 0.321 0.000 1.063 136 I CB 2.076 40.212 38.000 0.227 0.000 1.248 136 I HN 0.571 nan 8.210 nan 0.000 0.424 137 A N 4.510 127.626 122.820 0.494 0.000 2.547 137 A HA 0.465 4.787 4.320 0.003 0.000 0.297 137 A C -1.681 176.151 177.584 0.413 0.000 1.056 137 A CA -0.625 51.655 52.037 0.405 0.000 0.688 137 A CB 1.124 20.217 19.000 0.154 0.000 1.282 137 A HN 0.811 nan 8.150 nan 0.000 0.400 138 Y N 2.257 122.602 120.300 0.075 0.000 2.713 138 Y HA 0.388 4.940 4.550 0.003 0.000 0.341 138 Y C -0.634 175.200 175.900 -0.109 0.000 1.167 138 Y CA 0.851 58.761 58.100 -0.316 0.000 1.503 138 Y CB 0.191 38.272 38.460 -0.632 0.000 1.199 138 Y HN 0.413 nan 8.280 nan 0.000 0.525 139 V N 6.155 125.763 119.914 -0.510 0.000 2.488 139 V HA 0.156 4.278 4.120 0.003 0.000 0.293 139 V C -0.459 175.369 176.094 -0.442 0.000 1.027 139 V CA -0.577 61.511 62.300 -0.353 0.000 0.862 139 V CB 1.396 33.273 31.823 0.089 0.000 1.008 139 V HN 0.923 nan 8.190 nan 0.000 0.428 140 S N 3.983 119.383 115.700 -0.500 0.000 3.341 140 S HA -0.235 4.237 4.470 0.003 0.000 0.414 140 S C 0.411 174.783 174.600 -0.380 0.000 0.869 140 S CA 1.164 59.148 58.200 -0.360 0.000 1.349 140 S CB -1.568 61.519 63.200 -0.189 0.000 0.938 140 S HN 1.320 nan 8.310 nan 0.000 0.615 141 K N -1.251 118.852 120.400 -0.494 0.000 3.547 141 K HA -0.217 4.106 4.320 0.003 0.000 0.309 141 K C -0.086 176.471 176.600 -0.071 0.000 1.324 141 K CA 2.019 58.199 56.287 -0.178 0.000 0.988 141 K CB -1.235 31.200 32.500 -0.109 0.000 1.261 141 K HN 0.884 nan 8.250 nan 0.000 0.444 142 K N -0.233 120.043 120.400 -0.207 0.000 2.542 142 K HA 0.316 4.638 4.320 0.003 0.000 0.259 142 K C -1.262 175.331 176.600 -0.011 0.000 0.932 142 K CA -0.851 55.423 56.287 -0.023 0.000 0.820 142 K CB 1.297 33.783 32.500 -0.024 0.000 1.345 142 K HN -0.080 nan 8.250 nan 0.000 0.432 143 Y N 1.811 122.231 120.300 0.200 0.000 2.544 143 Y HA 0.141 4.693 4.550 0.003 0.000 0.330 143 Y C 0.470 176.404 175.900 0.058 0.000 1.136 143 Y CA 0.437 58.644 58.100 0.178 0.000 1.417 143 Y CB 0.616 39.164 38.460 0.147 0.000 1.229 143 Y HN 0.191 nan 8.280 nan 0.000 0.532 144 R N 1.562 122.177 120.500 0.191 0.000 2.686 144 R HA 0.568 4.910 4.340 0.003 0.000 0.286 144 R C -1.496 174.720 176.300 -0.140 0.000 0.969 144 R CA -1.212 54.831 56.100 -0.095 0.000 0.898 144 R CB 2.070 32.142 30.300 -0.380 0.000 1.183 144 R HN 0.338 nan 8.270 nan 0.000 0.456 145 V N 3.781 123.575 119.914 -0.199 0.000 2.427 145 V HA 0.107 4.229 4.120 0.003 0.000 0.268 145 V C 0.154 176.088 176.094 -0.266 0.000 1.046 145 V CA 0.561 62.795 62.300 -0.110 0.000 0.970 145 V CB 0.374 32.165 31.823 -0.053 0.000 1.001 145 V HN 0.719 nan 8.190 nan 0.000 0.476 146 F N 2.622 122.590 119.950 0.030 0.000 2.704 146 F HA 0.553 5.082 4.527 0.004 0.000 0.304 146 F C 1.238 177.041 175.800 0.005 0.000 1.094 146 F CA 0.412 58.418 58.000 0.010 0.000 1.275 146 F CB 0.988 40.009 39.000 0.035 0.000 1.073 146 F HN 0.644 nan 8.300 nan 0.000 0.586 147 G N 0.379 109.270 108.800 0.150 0.000 2.616 147 G HA2 0.524 4.486 3.960 0.003 0.000 0.294 147 G HA3 0.524 4.486 3.960 0.003 0.000 0.294 147 G C -1.758 173.179 174.900 0.060 0.000 1.489 147 G CA -0.725 44.426 45.100 0.085 0.000 0.836 147 G HN 0.035 nan 8.290 nan 0.000 0.527 148 E N -1.052 119.161 120.200 0.022 0.000 2.439 148 E HA 0.583 4.935 4.350 0.003 0.000 0.279 148 E C -1.129 175.459 176.600 -0.020 0.000 1.077 148 E CA -0.882 55.529 56.400 0.018 0.000 0.849 148 E CB 1.348 31.058 29.700 0.017 0.000 1.408 148 E HN 0.572 nan 8.360 nan 0.000 0.457 149 T N 0.310 114.862 114.554 -0.004 0.000 2.913 149 T HA 0.280 4.632 4.350 0.003 0.000 0.297 149 T C 0.825 175.501 174.700 -0.040 0.000 1.029 149 T CA -0.355 61.718 62.100 -0.046 0.000 1.104 149 T CB 0.209 69.121 68.868 0.073 0.000 0.964 149 T HN 0.459 nan 8.240 nan 0.000 0.532 150 L N 2.907 124.084 121.223 -0.076 0.000 2.592 150 L HA 0.253 4.595 4.340 0.003 0.000 0.227 150 L C 0.996 177.857 176.870 -0.015 0.000 1.127 150 L CA 0.063 54.877 54.840 -0.043 0.000 0.884 150 L CB -0.155 41.870 42.059 -0.056 0.000 1.065 150 L HN 0.761 nan 8.230 nan 0.000 0.457 151 D N 0.224 120.626 120.400 0.004 0.000 2.906 151 D HA 0.133 4.775 4.640 0.003 0.000 0.162 151 D C 0.483 176.827 176.300 0.074 0.000 1.360 151 D CA -0.181 53.841 54.000 0.037 0.000 1.565 151 D CB -0.062 40.760 40.800 0.036 0.000 1.429 151 D HN 0.020 nan 8.370 nan 0.000 0.185 152 I N -0.579 120.067 120.570 0.126 0.000 2.676 152 I HA 0.796 4.968 4.170 0.003 0.000 0.309 152 I C 0.061 176.297 176.117 0.199 0.000 0.990 152 I CA -1.464 59.914 61.300 0.129 0.000 1.168 152 I CB 1.824 39.885 38.000 0.102 0.000 1.343 152 I HN 0.287 nan 8.210 nan 0.000 0.482 153 A N 3.743 126.622 122.820 0.098 0.000 2.332 153 A HA 0.422 4.744 4.320 0.003 0.000 0.258 153 A C 1.269 178.803 177.584 -0.083 0.000 1.087 153 A CA -0.120 51.953 52.037 0.060 0.000 0.802 153 A CB 0.690 19.677 19.000 -0.022 0.000 1.042 153 A HN 0.946 nan 8.150 nan 0.000 0.489 154 V N 1.312 121.099 119.914 -0.212 0.000 2.282 154 V HA -0.175 3.947 4.120 0.003 0.000 0.249 154 V C 2.396 178.319 176.094 -0.284 0.000 1.057 154 V CA 2.366 64.337 62.300 -0.549 0.000 1.032 154 V CB -2.203 29.397 31.823 -0.371 0.000 0.645 154 V HN 1.028 nan 8.190 nan 0.000 0.447 155 G N 0.733 109.446 108.800 -0.146 0.000 2.628 155 G HA2 -0.424 3.538 3.960 0.003 0.000 0.217 155 G HA3 -0.424 3.538 3.960 0.003 0.000 0.217 155 G C 1.542 176.400 174.900 -0.070 0.000 1.240 155 G CA 1.334 46.386 45.100 -0.080 0.000 0.792 155 G HN 0.529 nan 8.290 nan 0.000 0.593 156 N N 0.278 118.949 118.700 -0.049 0.000 2.073 156 N HA -0.232 4.510 4.740 0.003 0.000 0.199 156 N C 2.260 177.742 175.510 -0.046 0.000 1.023 156 N CA 1.867 54.903 53.050 -0.022 0.000 0.880 156 N CB -1.044 37.446 38.487 0.006 0.000 1.052 156 N HN 0.363 nan 8.380 nan 0.000 0.449 157 C N 0.790 120.029 119.300 -0.102 0.000 2.393 157 C HA -0.110 4.352 4.460 0.003 0.000 0.276 157 C C 2.945 177.887 174.990 -0.080 0.000 1.215 157 C CA 0.903 59.849 59.018 -0.120 0.000 1.743 157 C CB -1.316 26.249 27.740 -0.292 0.000 2.044 157 C HN 0.514 nan 8.230 nan 0.000 0.464 158 L N 0.658 121.820 121.223 -0.101 0.000 1.976 158 L HA -0.118 4.224 4.340 0.003 0.000 0.209 158 L C 2.523 179.397 176.870 0.006 0.000 1.071 158 L CA 2.117 56.938 54.840 -0.031 0.000 0.746 158 L CB -1.225 40.813 42.059 -0.035 0.000 0.890 158 L HN 0.279 nan 8.230 nan 0.000 0.432 159 D N 0.065 120.438 120.400 -0.046 0.000 2.192 159 D HA -0.275 4.367 4.640 0.003 0.000 0.189 159 D C 2.297 178.515 176.300 -0.136 0.000 1.007 159 D CA 1.598 55.520 54.000 -0.129 0.000 0.859 159 D CB -0.277 40.456 40.800 -0.113 0.000 0.936 159 D HN 0.420 nan 8.370 nan 0.000 0.447 160 Q N -1.160 118.613 119.800 -0.044 0.000 2.079 160 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 160 Q C 2.201 178.226 176.000 0.041 0.000 0.974 160 Q CA 0.694 56.496 55.803 -0.002 0.000 0.840 160 Q CB -0.218 28.535 28.738 0.024 0.000 0.898 160 Q HN 0.298 nan 8.270 nan 0.000 0.430 161 F N 1.311 121.215 119.950 -0.077 0.000 2.075 161 F HA -0.228 4.301 4.527 0.003 0.000 0.297 161 F C 2.223 177.994 175.800 -0.048 0.000 1.113 161 F CA 1.341 59.301 58.000 -0.066 0.000 1.218 161 F CB -0.631 38.307 39.000 -0.103 0.000 0.984 161 F HN 0.029 nan 8.300 nan 0.000 0.472 162 A N 0.808 123.610 122.820 -0.029 0.000 1.894 162 A HA -0.364 3.958 4.320 0.003 0.000 0.220 162 A C 2.422 179.878 177.584 -0.213 0.000 1.237 162 A CA 2.520 54.481 52.037 -0.128 0.000 0.660 162 A CB -1.281 17.682 19.000 -0.061 0.000 0.835 162 A HN 0.509 nan 8.150 nan 0.000 0.461 163 R N -2.184 118.217 120.500 -0.166 0.000 2.103 163 R HA -0.238 4.104 4.340 0.003 0.000 0.234 163 R C 2.124 178.347 176.300 -0.129 0.000 1.132 163 R CA 2.248 58.276 56.100 -0.119 0.000 0.925 163 R CB -0.705 29.560 30.300 -0.058 0.000 0.842 163 R HN 0.621 nan 8.270 nan 0.000 0.430 164 Y N 0.242 120.393 120.300 -0.247 0.000 2.283 164 Y HA -0.173 4.379 4.550 0.003 0.000 0.285 164 Y C 0.087 175.759 175.900 -0.380 0.000 1.176 164 Y CA 1.149 59.090 58.100 -0.266 0.000 1.229 164 Y CB 0.375 38.676 38.460 -0.265 0.000 0.975 164 Y HN -0.108 nan 8.280 nan 0.000 0.537 165 V N 2.398 122.015 119.914 -0.495 0.000 2.276 165 V HA 0.110 4.232 4.120 0.003 0.000 0.268 165 V C -0.537 175.340 176.094 -0.362 0.000 1.032 165 V CA -1.271 60.658 62.300 -0.619 0.000 0.810 165 V CB 0.435 31.567 31.823 -1.153 0.000 1.060 165 V HN 0.215 nan 8.190 nan 0.000 0.446 166 N N 4.726 123.286 118.700 -0.234 0.000 2.220 166 N HA -0.133 4.609 4.740 0.003 0.000 0.294 166 N C -0.587 174.825 175.510 -0.164 0.000 1.243 166 N CA 1.102 54.055 53.050 -0.161 0.000 0.936 166 N CB -0.136 38.286 38.487 -0.108 0.000 1.228 166 N HN 0.573 nan 8.380 nan 0.000 0.527 167 L N 1.597 122.712 121.223 -0.180 0.000 2.403 167 L HA 0.561 4.903 4.340 0.003 0.000 0.253 167 L C -1.957 174.788 176.870 -0.209 0.000 1.045 167 L CA -1.821 52.886 54.840 -0.221 0.000 0.845 167 L CB 1.678 43.637 42.059 -0.168 0.000 1.447 167 L HN 0.116 nan 8.230 nan 0.000 0.411 168 P HA 0.074 nan 4.420 nan 0.000 0.288 168 P C -0.343 176.980 177.300 0.038 0.000 1.291 168 P CA -0.197 62.820 63.100 -0.138 0.000 0.766 168 P CB 0.371 31.935 31.700 -0.228 0.000 1.242 169 H N -1.328 117.767 119.070 0.042 0.000 2.784 169 H HA 0.207 4.765 4.556 0.003 0.000 0.273 169 H C -1.279 174.095 175.328 0.078 0.000 1.112 169 H CA -0.424 55.656 56.048 0.053 0.000 1.162 169 H CB -0.701 29.073 29.762 0.021 0.000 1.586 169 H HN 0.213 nan 8.280 nan 0.000 0.548 170 P HA 0.052 nan 4.420 nan 0.000 0.215 170 P C 1.077 178.452 177.300 0.125 0.000 1.157 170 P CA 1.971 65.182 63.100 0.184 0.000 0.863 170 P CB 0.484 32.279 31.700 0.157 0.000 0.787 171 G N -1.708 107.186 108.800 0.156 0.000 3.405 171 G HA2 -0.219 3.743 3.960 0.003 0.000 0.246 171 G HA3 -0.219 3.743 3.960 0.003 0.000 0.246 171 G C 1.452 176.413 174.900 0.101 0.000 1.852 171 G CA 0.334 45.481 45.100 0.078 0.000 1.510 171 G HN 0.458 nan 8.290 nan 0.000 0.570 172 G N 2.354 111.182 108.800 0.046 0.000 2.491 172 G HA2 0.061 4.023 3.960 0.003 0.000 0.218 172 G HA3 0.061 4.023 3.960 0.003 0.000 0.218 172 G C 0.178 175.092 174.900 0.024 0.000 1.180 172 G CA 2.439 47.565 45.100 0.044 0.000 0.774 172 G HN 0.621 nan 8.290 nan 0.000 0.562 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.058 178.251 177.300 -0.177 0.000 1.150 173 P CA 1.074 64.069 63.100 -0.174 0.000 0.843 173 P CB -0.178 31.311 31.700 -0.353 0.000 0.787 174 Y N -1.202 119.115 120.300 0.029 0.000 2.373 174 Y HA -0.066 4.486 4.550 0.004 0.000 0.293 174 Y C 2.217 178.140 175.900 0.038 0.000 1.129 174 Y CA 0.338 58.455 58.100 0.027 0.000 1.226 174 Y CB -0.860 37.608 38.460 0.012 0.000 1.000 174 Y HN -0.023 nan 8.280 nan 0.000 0.549 175 I N -0.924 119.749 120.570 0.171 0.000 2.480 175 I HA -0.079 4.093 4.170 0.003 0.000 0.251 175 I C 2.143 178.318 176.117 0.097 0.000 1.124 175 I CA 1.304 62.685 61.300 0.135 0.000 1.444 175 I CB -0.363 37.718 38.000 0.135 0.000 1.098 175 I HN 0.135 nan 8.210 nan 0.000 0.428 176 E N 0.953 121.201 120.200 0.081 0.000 2.058 176 E HA -0.263 4.089 4.350 0.003 0.000 0.194 176 E C 1.942 178.594 176.600 0.087 0.000 0.997 176 E CA 1.484 57.936 56.400 0.086 0.000 0.801 176 E CB -0.111 29.638 29.700 0.083 0.000 0.746 176 E HN 0.560 nan 8.360 nan 0.000 0.450 177 E N 0.682 120.924 120.200 0.071 0.000 2.051 177 E HA -0.175 4.177 4.350 0.003 0.000 0.192 177 E C 2.376 179.031 176.600 0.092 0.000 0.991 177 E CA 0.704 57.148 56.400 0.072 0.000 0.799 177 E CB -0.353 29.383 29.700 0.061 0.000 0.748 177 E HN 0.369 nan 8.360 nan 0.000 0.449 178 L N 0.508 121.797 121.223 0.109 0.000 2.189 178 L HA -0.216 4.126 4.340 0.003 0.000 0.214 178 L C 2.398 179.338 176.870 0.118 0.000 1.097 178 L CA 1.042 55.948 54.840 0.111 0.000 0.764 178 L CB -0.322 41.811 42.059 0.122 0.000 0.900 178 L HN 0.082 nan 8.230 nan 0.000 0.436 179 A N -0.338 122.561 122.820 0.130 0.000 1.929 179 A HA -0.214 4.109 4.320 0.003 0.000 0.216 179 A C 2.285 179.995 177.584 0.209 0.000 1.176 179 A CA 1.256 53.405 52.037 0.186 0.000 0.628 179 A CB -0.408 18.684 19.000 0.154 0.000 0.816 179 A HN 0.270 nan 8.150 nan 0.000 0.444 180 R N 0.057 120.643 120.500 0.143 0.000 2.249 180 R HA -0.054 4.288 4.340 0.003 0.000 0.230 180 R C 0.896 177.221 176.300 0.042 0.000 1.121 180 R CA 1.205 57.366 56.100 0.102 0.000 0.997 180 R CB -0.220 30.126 30.300 0.077 0.000 0.867 180 R HN 0.403 nan 8.270 nan 0.000 0.465 181 K N -0.168 120.260 120.400 0.047 0.000 2.708 181 K HA 0.155 4.477 4.320 0.003 0.000 0.219 181 K C -0.271 176.315 176.600 -0.023 0.000 1.068 181 K CA -0.023 56.272 56.287 0.013 0.000 1.212 181 K CB 0.968 33.490 32.500 0.037 0.000 0.978 181 K HN 0.132 nan 8.250 nan 0.000 0.475 182 G N 0.887 109.619 108.800 -0.113 0.000 2.335 182 G HA2 0.129 4.091 3.960 0.003 0.000 0.316 182 G HA3 0.129 4.091 3.960 0.003 0.000 0.316 182 G C 0.451 175.084 174.900 -0.446 0.000 1.129 182 G CA -0.515 44.428 45.100 -0.262 0.000 0.899 182 G HN 0.040 nan 8.290 nan 0.000 0.448 183 K N 1.812 122.073 120.400 -0.232 0.000 2.267 183 K HA 0.171 4.493 4.320 0.003 0.000 0.213 183 K C 0.836 177.365 176.600 -0.119 0.000 1.060 183 K CA 0.184 56.365 56.287 -0.177 0.000 0.935 183 K CB 0.036 32.489 32.500 -0.078 0.000 1.096 183 K HN 0.388 nan 8.250 nan 0.000 0.468 184 K N 1.714 122.102 120.400 -0.019 0.000 2.143 184 K HA 0.194 4.516 4.320 0.003 0.000 0.272 184 K C -0.931 175.764 176.600 0.158 0.000 1.001 184 K CA -0.481 55.839 56.287 0.055 0.000 0.915 184 K CB 0.834 33.368 32.500 0.058 0.000 1.047 184 K HN -0.070 nan 8.250 nan 0.000 0.458 185 L N 6.277 127.618 121.223 0.196 0.000 2.283 185 L HA 0.205 4.548 4.340 0.003 0.000 0.281 185 L C -0.441 176.548 176.870 0.198 0.000 1.033 185 L CA -0.611 54.395 54.840 0.277 0.000 0.848 185 L CB 0.839 43.070 42.059 0.288 0.000 1.226 185 L HN 0.372 nan 8.230 nan 0.000 0.429 186 V N 1.778 121.786 119.914 0.158 0.000 2.843 186 V HA 0.251 4.373 4.120 0.003 0.000 0.305 186 V C 0.214 176.352 176.094 0.075 0.000 1.065 186 V CA -0.533 61.820 62.300 0.087 0.000 1.116 186 V CB 0.899 32.747 31.823 0.042 0.000 0.968 186 V HN 0.897 nan 8.190 nan 0.000 0.487 187 D N 3.305 123.733 120.400 0.047 0.000 2.343 187 D HA 0.487 5.129 4.640 0.003 0.000 0.255 187 D C -0.365 175.847 176.300 -0.147 0.000 1.187 187 D CA 0.024 54.047 54.000 0.037 0.000 0.875 187 D CB 0.410 41.244 40.800 0.056 0.000 1.136 187 D HN 0.686 nan 8.370 nan 0.000 0.469 188 L N 4.057 125.023 121.223 -0.428 0.000 2.303 188 L HA 0.624 4.966 4.340 0.003 0.000 0.256 188 L C -2.187 174.498 176.870 -0.308 0.000 1.034 188 L CA -2.291 52.212 54.840 -0.561 0.000 0.832 188 L CB 1.974 43.454 42.059 -0.966 0.000 1.403 188 L HN 0.361 nan 8.230 nan 0.000 0.419 189 P HA 0.106 nan 4.420 nan 0.000 0.280 189 P C -1.571 175.847 177.300 0.197 0.000 1.244 189 P CA -0.067 63.061 63.100 0.047 0.000 0.784 189 P CB 0.452 32.162 31.700 0.017 0.000 0.913 190 Y N 2.458 122.867 120.300 0.182 0.000 2.717 190 Y HA 0.288 4.839 4.550 0.003 0.000 0.329 190 Y C -0.182 175.771 175.900 0.088 0.000 1.017 190 Y CA -0.254 57.964 58.100 0.196 0.000 1.275 190 Y CB 0.297 38.874 38.460 0.196 0.000 1.109 190 Y HN 0.224 nan 8.280 nan 0.000 0.511 191 T N 3.574 118.072 114.554 -0.094 0.000 2.832 191 T HA 0.520 4.872 4.350 0.003 0.000 0.313 191 T C -0.468 174.117 174.700 -0.192 0.000 1.035 191 T CA -0.646 61.399 62.100 -0.092 0.000 0.950 191 T CB 0.568 69.389 68.868 -0.078 0.000 0.984 191 T HN 0.257 nan 8.240 nan 0.000 0.486 192 V N 3.721 123.583 119.914 -0.086 0.000 2.513 192 V HA 0.557 4.679 4.120 0.003 0.000 0.299 192 V C -0.162 175.927 176.094 -0.009 0.000 1.035 192 V CA -0.876 61.384 62.300 -0.067 0.000 0.889 192 V CB 1.852 33.693 31.823 0.030 0.000 0.988 192 V HN 0.781 nan 8.190 nan 0.000 0.440 193 K N 3.135 123.524 120.400 -0.018 0.000 2.613 193 K HA 0.631 4.953 4.320 0.003 0.000 0.248 193 K C 0.556 177.170 176.600 0.024 0.000 0.959 193 K CA 0.191 56.488 56.287 0.016 0.000 0.855 193 K CB 1.693 34.195 32.500 0.003 0.000 1.143 193 K HN 0.984 nan 8.250 nan 0.000 0.437 194 G N 2.771 111.605 108.800 0.057 0.000 2.596 194 G HA2 -0.320 3.643 3.960 0.003 0.000 0.304 194 G HA3 -0.320 3.643 3.960 0.003 0.000 0.304 194 G C 0.324 175.252 174.900 0.047 0.000 1.189 194 G CA 0.156 45.290 45.100 0.057 0.000 0.986 194 G HN 0.495 nan 8.290 nan 0.000 0.548 195 M N 2.462 122.077 119.600 0.025 0.000 2.560 195 M HA 0.332 4.814 4.480 0.003 0.000 0.297 195 M C -0.397 175.914 176.300 0.018 0.000 1.201 195 M CA 0.073 55.394 55.300 0.033 0.000 0.973 195 M CB -0.513 32.100 32.600 0.022 0.000 1.401 195 M HN 0.450 nan 8.290 nan 0.000 0.497 196 D N 0.461 120.855 120.400 -0.009 0.000 2.477 196 D HA 0.557 5.199 4.640 0.003 0.000 0.234 196 D C -0.074 176.165 176.300 -0.100 0.000 1.048 196 D CA -0.382 53.592 54.000 -0.045 0.000 0.959 196 D CB 2.620 43.390 40.800 -0.049 0.000 1.408 196 D HN 0.090 nan 8.370 nan 0.000 0.496 197 I N -2.562 117.896 120.570 -0.186 0.000 3.133 197 I HA 0.877 5.049 4.170 0.003 0.000 0.311 197 I C -0.983 174.863 176.117 -0.451 0.000 1.072 197 I CA -1.132 59.959 61.300 -0.349 0.000 1.015 197 I CB 1.328 39.035 38.000 -0.489 0.000 1.233 197 I HN 0.381 nan 8.210 nan 0.000 0.473 198 A N 1.315 123.787 122.820 -0.580 0.000 2.455 198 A HA 0.724 5.046 4.320 0.003 0.000 0.300 198 A C -1.169 176.098 177.584 -0.528 0.000 1.040 198 A CA -0.375 51.389 52.037 -0.454 0.000 0.697 198 A CB 1.229 20.105 19.000 -0.206 0.000 1.265 198 A HN 0.637 nan 8.150 nan 0.000 0.407 199 F N 0.993 120.919 119.950 -0.040 0.000 2.680 199 F HA 0.047 4.576 4.527 0.003 0.000 0.290 199 F C 2.598 178.370 175.800 -0.047 0.000 1.114 199 F CA 1.011 58.982 58.000 -0.049 0.000 1.333 199 F CB -0.073 38.901 39.000 -0.042 0.000 1.091 199 F HN 0.590 nan 8.300 nan 0.000 0.606 200 S N 0.109 115.882 115.700 0.123 0.000 2.368 200 S HA -0.119 4.354 4.470 0.003 0.000 0.225 200 S C 2.377 176.995 174.600 0.031 0.000 1.030 200 S CA 1.437 59.678 58.200 0.069 0.000 0.999 200 S CB -1.363 61.865 63.200 0.048 0.000 0.844 200 S HN 0.319 nan 8.310 nan 0.000 0.459 201 G N 1.512 110.322 108.800 0.018 0.000 2.448 201 G HA2 -0.057 3.905 3.960 0.003 0.000 0.219 201 G HA3 -0.057 3.905 3.960 0.003 0.000 0.219 201 G C 1.386 176.277 174.900 -0.015 0.000 1.127 201 G CA 0.796 45.895 45.100 -0.001 0.000 0.766 201 G HN 0.475 nan 8.290 nan 0.000 0.552 202 L N 0.038 121.263 121.223 0.003 0.000 2.270 202 L HA 0.229 4.571 4.340 0.003 0.000 0.210 202 L C 2.422 179.250 176.870 -0.071 0.000 1.104 202 L CA 0.993 55.816 54.840 -0.029 0.000 0.804 202 L CB -0.330 41.760 42.059 0.051 0.000 0.937 202 L HN 0.280 nan 8.230 nan 0.000 0.450 203 L N 0.118 121.321 121.223 -0.032 0.000 2.007 203 L HA -0.124 4.218 4.340 0.003 0.000 0.205 203 L C 2.507 179.337 176.870 -0.066 0.000 1.073 203 L CA 2.470 57.277 54.840 -0.056 0.000 0.744 203 L CB -0.851 41.201 42.059 -0.012 0.000 0.898 203 L HN 0.353 nan 8.230 nan 0.000 0.435 204 T N -0.505 114.015 114.554 -0.056 0.000 2.580 204 T HA -0.211 4.141 4.350 0.003 0.000 0.265 204 T C 1.471 176.133 174.700 -0.062 0.000 1.063 204 T CA 1.040 63.097 62.100 -0.072 0.000 1.170 204 T CB -1.382 67.460 68.868 -0.043 0.000 0.863 204 T HN 0.447 nan 8.240 nan 0.000 0.418 205 A N 1.028 123.816 122.820 -0.053 0.000 2.900 205 A HA 0.700 5.022 4.320 0.003 0.000 0.246 205 A C 1.474 179.004 177.584 -0.091 0.000 1.725 205 A CA 0.355 52.360 52.037 -0.053 0.000 1.400 205 A CB -1.396 17.574 19.000 -0.051 0.000 0.973 205 A HN 0.901 nan 8.150 nan 0.000 0.635 206 A N -0.970 121.803 122.820 -0.077 0.000 2.442 206 A HA 0.232 4.554 4.320 0.003 0.000 0.158 206 A C 1.521 179.163 177.584 0.097 0.000 1.759 206 A CA 0.583 52.551 52.037 -0.115 0.000 1.304 206 A CB -0.371 18.435 19.000 -0.324 0.000 1.570 206 A HN 0.405 nan 8.150 nan 0.000 0.440 207 M N -0.406 119.254 119.600 0.100 0.000 2.073 207 M HA -0.001 4.481 4.480 0.003 0.000 0.259 207 M C 2.202 178.594 176.300 0.153 0.000 1.079 207 M CA 1.475 56.819 55.300 0.073 0.000 1.131 207 M CB -0.376 31.913 32.600 -0.518 0.000 1.316 207 M HN 0.387 nan 8.290 nan 0.000 0.415 208 R N 1.019 121.546 120.500 0.045 0.000 2.198 208 R HA -0.228 4.114 4.340 0.003 0.000 0.258 208 R C 1.806 178.171 176.300 0.108 0.000 1.173 208 R CA 2.200 58.344 56.100 0.073 0.000 0.991 208 R CB -0.553 29.762 30.300 0.025 0.000 0.879 208 R HN 0.486 nan 8.270 nan 0.000 0.460 209 A N -0.780 122.114 122.820 0.124 0.000 1.930 209 A HA -0.150 4.172 4.320 0.003 0.000 0.215 209 A C 2.050 179.757 177.584 0.205 0.000 1.176 209 A CA 0.971 53.083 52.037 0.126 0.000 0.632 209 A CB -0.677 18.373 19.000 0.083 0.000 0.819 209 A HN 0.545 nan 8.150 nan 0.000 0.445 210 Y N 1.508 121.912 120.300 0.173 0.000 2.070 210 Y HA -0.292 4.260 4.550 0.004 0.000 0.279 210 Y C 2.080 178.063 175.900 0.139 0.000 1.134 210 Y CA 2.071 60.289 58.100 0.196 0.000 1.113 210 Y CB -0.118 38.522 38.460 0.299 0.000 0.981 210 Y HN 0.389 nan 8.280 nan 0.000 0.487 211 D N 0.810 121.289 120.400 0.132 0.000 2.116 211 D HA -0.244 4.398 4.640 0.003 0.000 0.193 211 D C 1.924 178.201 176.300 -0.038 0.000 0.998 211 D CA 1.555 55.554 54.000 -0.002 0.000 0.836 211 D CB -1.006 39.875 40.800 0.136 0.000 0.951 211 D HN 0.450 nan 8.370 nan 0.000 0.449 212 A N 0.349 123.183 122.820 0.024 0.000 2.253 212 A HA 0.345 4.667 4.320 0.003 0.000 0.203 212 A C 1.275 178.853 177.584 -0.010 0.000 1.272 212 A CA 0.896 52.941 52.037 0.013 0.000 0.847 212 A CB -1.075 17.946 19.000 0.035 0.000 0.772 212 A HN 0.373 nan 8.150 nan 0.000 0.494 213 G N -0.760 108.006 108.800 -0.057 0.000 2.540 213 G HA2 -0.068 3.894 3.960 0.003 0.000 0.260 213 G HA3 -0.068 3.894 3.960 0.003 0.000 0.260 213 G C -0.508 174.383 174.900 -0.014 0.000 0.993 213 G CA 0.436 45.496 45.100 -0.066 0.000 1.327 213 G HN 0.751 nan 8.290 nan 0.000 0.485 214 E N -0.267 119.939 120.200 0.010 0.000 2.331 214 E HA 0.601 4.953 4.350 0.003 0.000 0.275 214 E C 0.538 177.207 176.600 0.115 0.000 0.895 214 E CA -1.077 55.366 56.400 0.072 0.000 0.753 214 E CB 1.058 30.824 29.700 0.109 0.000 1.216 214 E HN 0.783 nan 8.360 nan 0.000 0.434 215 R N 4.200 124.766 120.500 0.110 0.000 2.539 215 R HA 0.286 4.628 4.340 0.003 0.000 0.275 215 R C 0.462 176.884 176.300 0.203 0.000 1.077 215 R CA -0.547 55.635 56.100 0.137 0.000 1.097 215 R CB 0.586 30.939 30.300 0.089 0.000 1.018 215 R HN 0.613 nan 8.270 nan 0.000 0.483 216 L N 1.264 122.635 121.223 0.247 0.000 2.005 216 L HA -0.163 4.179 4.340 0.003 0.000 0.207 216 L C 1.631 178.612 176.870 0.186 0.000 1.072 216 L CA 1.662 56.658 54.840 0.260 0.000 0.744 216 L CB -0.290 41.907 42.059 0.231 0.000 0.895 216 L HN 0.782 nan 8.230 nan 0.000 0.433 217 E N 0.126 120.412 120.200 0.144 0.000 2.352 217 E HA -0.252 4.100 4.350 0.003 0.000 0.203 217 E C 1.437 178.115 176.600 0.130 0.000 1.024 217 E CA 1.319 57.789 56.400 0.117 0.000 0.842 217 E CB -0.111 29.637 29.700 0.079 0.000 0.753 217 E HN 0.507 nan 8.360 nan 0.000 0.508 218 D N -1.072 119.412 120.400 0.140 0.000 2.414 218 D HA 0.098 4.740 4.640 0.003 0.000 0.237 218 D C 1.925 178.332 176.300 0.178 0.000 0.975 218 D CA 0.306 54.402 54.000 0.160 0.000 0.917 218 D CB -0.071 40.803 40.800 0.123 0.000 1.061 218 D HN 0.120 nan 8.370 nan 0.000 0.480 219 I N 0.618 121.273 120.570 0.142 0.000 2.179 219 I HA -0.303 3.869 4.170 0.003 0.000 0.242 219 I C 2.378 178.471 176.117 -0.039 0.000 1.088 219 I CA 0.652 61.987 61.300 0.058 0.000 1.357 219 I CB -0.210 37.866 38.000 0.126 0.000 1.051 219 I HN 0.091 nan 8.210 nan 0.000 0.409 220 C N 0.239 119.565 119.300 0.045 0.000 2.367 220 C HA -0.300 4.162 4.460 0.003 0.000 0.276 220 C C 2.864 177.850 174.990 -0.005 0.000 1.195 220 C CA 1.594 60.622 59.018 0.017 0.000 1.756 220 C CB -1.111 26.700 27.740 0.118 0.000 2.046 220 C HN 0.567 nan 8.230 nan 0.000 0.453 221 Y N 1.595 121.887 120.300 -0.013 0.000 2.151 221 Y HA -0.232 4.320 4.550 0.003 0.000 0.284 221 Y C 2.562 178.455 175.900 -0.012 0.000 1.166 221 Y CA 2.131 60.226 58.100 -0.008 0.000 1.163 221 Y CB -0.561 37.912 38.460 0.022 0.000 0.974 221 Y HN 0.316 nan 8.280 nan 0.000 0.511 222 S N 0.406 116.064 115.700 -0.069 0.000 2.343 222 S HA -0.205 4.267 4.470 0.003 0.000 0.219 222 S C 1.895 176.436 174.600 -0.098 0.000 1.033 222 S CA 1.330 59.497 58.200 -0.056 0.000 1.014 222 S CB -0.913 62.315 63.200 0.046 0.000 0.915 222 S HN 0.480 nan 8.310 nan 0.000 0.435 223 L N 2.150 123.240 121.223 -0.221 0.000 1.997 223 L HA -0.248 4.094 4.340 0.003 0.000 0.216 223 L C 2.476 179.121 176.870 -0.375 0.000 1.074 223 L CA 1.879 56.535 54.840 -0.306 0.000 0.763 223 L CB -0.723 41.064 42.059 -0.453 0.000 0.890 223 L HN 0.337 nan 8.230 nan 0.000 0.434 224 Q N -0.954 118.548 119.800 -0.496 0.000 2.061 224 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 224 Q C 2.099 177.637 176.000 -0.770 0.000 0.984 224 Q CA 1.758 57.030 55.803 -0.884 0.000 0.846 224 Q CB -0.358 28.018 28.738 -0.603 0.000 0.902 224 Q HN 0.576 nan 8.270 nan 0.000 0.421 225 E N 0.374 120.297 120.200 -0.461 0.000 2.023 225 E HA -0.184 4.168 4.350 0.003 0.000 0.196 225 E C 1.964 178.495 176.600 -0.115 0.000 1.003 225 E CA 1.334 57.560 56.400 -0.289 0.000 0.809 225 E CB -0.656 28.803 29.700 -0.401 0.000 0.755 225 E HN 0.434 nan 8.360 nan 0.000 0.449 226 Y N 0.892 121.115 120.300 -0.128 0.000 2.114 226 Y HA -0.245 4.308 4.550 0.004 0.000 0.282 226 Y C 2.478 178.413 175.900 0.058 0.000 1.165 226 Y CA 1.622 59.749 58.100 0.044 0.000 1.148 226 Y CB -0.580 37.886 38.460 0.010 0.000 0.972 226 Y HN 0.087 nan 8.280 nan 0.000 0.504 227 A N -0.633 122.234 122.820 0.078 0.000 1.930 227 A HA -0.132 4.190 4.320 0.003 0.000 0.217 227 A C 1.795 179.551 177.584 0.287 0.000 1.175 227 A CA 1.506 53.620 52.037 0.129 0.000 0.627 227 A CB -0.929 17.973 19.000 -0.164 0.000 0.815 227 A HN 0.416 nan 8.150 nan 0.000 0.443 228 F N 0.447 120.433 119.950 0.061 0.000 2.512 228 F HA 0.052 4.581 4.527 0.004 0.000 0.296 228 F C 2.549 178.368 175.800 0.033 0.000 1.110 228 F CA 0.533 58.546 58.000 0.022 0.000 1.446 228 F CB -1.012 37.974 39.000 -0.024 0.000 1.092 228 F HN 0.126 nan 8.300 nan 0.000 0.554 229 S N -0.024 115.854 115.700 0.297 0.000 2.406 229 S HA -0.134 4.338 4.470 0.003 0.000 0.228 229 S C 2.065 176.900 174.600 0.392 0.000 1.020 229 S CA 0.864 59.280 58.200 0.360 0.000 0.965 229 S CB -0.289 63.160 63.200 0.416 0.000 0.798 229 S HN 0.298 nan 8.310 nan 0.000 0.488 230 M N 0.791 120.532 119.600 0.235 0.000 2.132 230 M HA -0.024 4.458 4.480 0.003 0.000 0.263 230 M C 1.946 178.287 176.300 0.069 0.000 1.065 230 M CA 1.361 56.632 55.300 -0.048 0.000 1.122 230 M CB -0.462 31.991 32.600 -0.245 0.000 1.365 230 M HN 0.243 nan 8.290 nan 0.000 0.411 231 L N -0.847 120.469 121.223 0.155 0.000 2.005 231 L HA -0.180 4.162 4.340 0.003 0.000 0.207 231 L C 2.520 179.413 176.870 0.039 0.000 1.072 231 L CA 1.353 56.266 54.840 0.122 0.000 0.744 231 L CB -0.847 41.300 42.059 0.146 0.000 0.895 231 L HN 0.300 nan 8.230 nan 0.000 0.433 232 T N -0.943 113.592 114.554 -0.032 0.000 2.684 232 T HA -0.282 4.070 4.350 0.003 0.000 0.267 232 T C 1.711 176.344 174.700 -0.110 0.000 1.036 232 T CA 1.810 63.783 62.100 -0.213 0.000 1.148 232 T CB -0.195 68.301 68.868 -0.619 0.000 0.863 232 T HN 0.398 nan 8.240 nan 0.000 0.436 233 E N 0.342 120.584 120.200 0.070 0.000 2.031 233 E HA -0.152 4.200 4.350 0.003 0.000 0.193 233 E C 2.213 178.899 176.600 0.144 0.000 0.994 233 E CA 1.030 57.560 56.400 0.217 0.000 0.800 233 E CB -0.243 29.662 29.700 0.340 0.000 0.752 233 E HN 0.280 nan 8.360 nan 0.000 0.447 234 I N 1.212 121.849 120.570 0.112 0.000 2.194 234 I HA -0.280 3.893 4.170 0.003 0.000 0.246 234 I C 2.264 178.437 176.117 0.094 0.000 1.093 234 I CA 1.695 63.051 61.300 0.094 0.000 1.355 234 I CB -0.438 37.596 38.000 0.058 0.000 1.046 234 I HN 0.189 nan 8.210 nan 0.000 0.413 235 T N -0.571 114.024 114.554 0.069 0.000 2.857 235 T HA -0.189 4.163 4.350 0.003 0.000 0.266 235 T C 1.811 176.547 174.700 0.059 0.000 1.048 235 T CA 1.425 63.562 62.100 0.062 0.000 1.139 235 T CB -0.215 68.674 68.868 0.035 0.000 0.874 235 T HN 0.525 nan 8.240 nan 0.000 0.455 236 E N 1.200 121.434 120.200 0.058 0.000 2.047 236 E HA -0.146 4.206 4.350 0.003 0.000 0.191 236 E C 2.454 179.104 176.600 0.083 0.000 0.987 236 E CA 0.797 57.241 56.400 0.074 0.000 0.799 236 E CB -0.059 29.713 29.700 0.120 0.000 0.752 236 E HN 0.226 nan 8.360 nan 0.000 0.449 237 R N -0.223 120.344 120.500 0.112 0.000 2.148 237 R HA -0.068 4.274 4.340 0.003 0.000 0.227 237 R C 2.086 178.493 176.300 0.177 0.000 1.103 237 R CA 1.031 57.213 56.100 0.137 0.000 0.983 237 R CB -0.124 30.279 30.300 0.171 0.000 0.874 237 R HN 0.269 nan 8.270 nan 0.000 0.451 238 A N 0.535 123.442 122.820 0.144 0.000 1.970 238 A HA -0.091 4.231 4.320 0.003 0.000 0.216 238 A C 1.939 179.529 177.584 0.009 0.000 1.170 238 A CA 0.399 52.512 52.037 0.126 0.000 0.645 238 A CB -0.284 18.779 19.000 0.105 0.000 0.816 238 A HN 0.262 nan 8.150 nan 0.000 0.447 239 L N 0.068 121.296 121.223 0.008 0.000 2.081 239 L HA -0.170 4.172 4.340 0.003 0.000 0.212 239 L C 2.628 179.467 176.870 -0.051 0.000 1.080 239 L CA 2.094 56.920 54.840 -0.023 0.000 0.754 239 L CB -0.672 41.392 42.059 0.009 0.000 0.893 239 L HN 0.368 nan 8.230 nan 0.000 0.433 240 A N -1.270 121.513 122.820 -0.062 0.000 1.877 240 A HA -0.254 4.068 4.320 0.003 0.000 0.216 240 A C 2.043 179.519 177.584 -0.179 0.000 1.186 240 A CA 1.857 53.809 52.037 -0.141 0.000 0.620 240 A CB -1.085 17.785 19.000 -0.216 0.000 0.822 240 A HN 0.672 nan 8.150 nan 0.000 0.443 241 H N -0.569 118.461 119.070 -0.067 0.000 2.563 241 H HA 0.027 4.585 4.556 0.003 0.000 0.272 241 H C 1.916 177.125 175.328 -0.197 0.000 1.005 241 H CA 1.462 57.461 56.048 -0.083 0.000 1.171 241 H CB 0.146 29.896 29.762 -0.020 0.000 1.351 241 H HN 0.697 nan 8.280 nan 0.000 0.602 242 T N -2.862 111.589 114.554 -0.171 0.000 2.954 242 T HA -0.031 4.321 4.350 0.003 0.000 0.252 242 T C 0.692 175.315 174.700 -0.129 0.000 0.983 242 T CA 0.078 62.029 62.100 -0.249 0.000 0.941 242 T CB -0.304 68.301 68.868 -0.439 0.000 1.141 242 T HN 0.474 nan 8.240 nan 0.000 0.500 243 N N 1.899 120.544 118.700 -0.092 0.000 2.699 243 N HA -0.207 4.535 4.740 0.003 0.000 0.256 243 N C -0.472 175.017 175.510 -0.035 0.000 0.993 243 N CA 0.566 53.585 53.050 -0.053 0.000 0.759 243 N CB -1.475 36.987 38.487 -0.041 0.000 0.906 243 N HN 0.396 nan 8.380 nan 0.000 0.541 244 K N -0.478 119.903 120.400 -0.032 0.000 2.102 244 K HA 0.479 4.801 4.320 0.003 0.000 0.244 244 K C 1.371 177.985 176.600 0.022 0.000 1.021 244 K CA 0.116 56.406 56.287 0.005 0.000 0.913 244 K CB 0.950 33.461 32.500 0.019 0.000 1.062 244 K HN 0.427 nan 8.250 nan 0.000 0.485 245 G N 0.495 109.324 108.800 0.047 0.000 3.735 245 G HA2 0.113 4.075 3.960 0.003 0.000 0.283 245 G HA3 0.113 4.075 3.960 0.003 0.000 0.283 245 G C -0.521 174.431 174.900 0.086 0.000 1.007 245 G CA -0.274 44.859 45.100 0.055 0.000 0.821 245 G HN 0.572 nan 8.290 nan 0.000 0.505 246 E N -0.511 119.756 120.200 0.111 0.000 2.335 246 E HA 0.550 4.902 4.350 0.003 0.000 0.280 246 E C -1.857 174.841 176.600 0.163 0.000 0.918 246 E CA -0.876 55.628 56.400 0.173 0.000 0.765 246 E CB 2.386 32.267 29.700 0.302 0.000 1.218 246 E HN -0.112 nan 8.360 nan 0.000 0.425 247 V N 3.557 123.572 119.914 0.169 0.000 2.487 247 V HA 0.449 4.571 4.120 0.003 0.000 0.298 247 V C -0.419 175.754 176.094 0.131 0.000 1.028 247 V CA -0.599 61.798 62.300 0.163 0.000 0.860 247 V CB 1.691 33.630 31.823 0.192 0.000 0.991 247 V HN 0.807 nan 8.190 nan 0.000 0.427 248 M N 5.442 125.094 119.600 0.088 0.000 2.311 248 M HA 0.629 5.111 4.480 0.003 0.000 0.325 248 M C -1.681 174.609 176.300 -0.017 0.000 1.061 248 M CA -0.923 54.374 55.300 -0.006 0.000 0.957 248 M CB 1.847 34.467 32.600 0.033 0.000 1.646 248 M HN 0.634 nan 8.290 nan 0.000 0.434 249 L N 7.223 128.385 121.223 -0.102 0.000 2.296 249 L HA 0.787 5.129 4.340 0.003 0.000 0.286 249 L C -1.239 175.617 176.870 -0.024 0.000 1.023 249 L CA -0.375 54.453 54.840 -0.019 0.000 0.812 249 L CB 1.458 43.532 42.059 0.026 0.000 1.223 249 L HN 0.547 nan 8.230 nan 0.000 0.421 250 V N 1.950 121.872 119.914 0.013 0.000 3.102 250 V HA 1.112 5.234 4.120 0.003 0.000 0.312 250 V C 0.075 176.184 176.094 0.025 0.000 1.135 250 V CA -0.142 62.166 62.300 0.013 0.000 1.022 250 V CB 0.976 32.779 31.823 -0.033 0.000 1.056 250 V HN 1.472 nan 8.190 nan 0.000 0.436 251 G N 0.477 109.264 108.800 -0.022 0.000 2.497 251 G HA2 0.370 4.332 3.960 0.003 0.000 0.686 251 G HA3 0.370 4.332 3.960 0.003 0.000 0.686 251 G C 0.459 175.357 174.900 -0.002 0.000 1.288 251 G CA -0.173 44.901 45.100 -0.045 0.000 0.899 251 G HN 1.877 nan 8.290 nan 0.000 0.608 252 G N -1.214 107.587 108.800 0.002 0.000 2.448 252 G HA2 0.190 4.152 3.960 0.003 0.000 0.218 252 G HA3 0.190 4.152 3.960 0.003 0.000 0.218 252 G C 1.780 176.670 174.900 -0.016 0.000 1.135 252 G CA 1.952 47.059 45.100 0.011 0.000 0.784 252 G HN 1.412 nan 8.290 nan 0.000 0.543 253 V N 1.396 121.285 119.914 -0.041 0.000 3.078 253 V HA -0.064 4.059 4.120 0.003 0.000 0.265 253 V C 3.120 179.163 176.094 -0.084 0.000 1.122 253 V CA 1.310 63.574 62.300 -0.060 0.000 1.141 253 V CB -0.559 31.215 31.823 -0.082 0.000 0.735 253 V HN 0.443 nan 8.190 nan 0.000 0.498 254 A N 0.516 123.303 122.820 -0.056 0.000 2.024 254 A HA -0.130 4.192 4.320 0.003 0.000 0.220 254 A C 2.473 180.038 177.584 -0.031 0.000 1.164 254 A CA 1.838 53.850 52.037 -0.041 0.000 0.643 254 A CB -0.569 18.423 19.000 -0.014 0.000 0.806 254 A HN 0.580 nan 8.150 nan 0.000 0.451 255 A N 0.409 123.213 122.820 -0.027 0.000 1.908 255 A HA -0.180 4.142 4.320 0.003 0.000 0.218 255 A C 1.421 178.994 177.584 -0.018 0.000 1.181 255 A CA 1.119 53.143 52.037 -0.021 0.000 0.627 255 A CB -0.716 18.269 19.000 -0.026 0.000 0.818 255 A HN 0.577 nan 8.150 nan 0.000 0.445 256 N N 0.474 119.158 118.700 -0.027 0.000 2.365 256 N HA -0.048 4.694 4.740 0.003 0.000 0.265 256 N C 0.455 175.952 175.510 -0.021 0.000 1.288 256 N CA 0.577 53.623 53.050 -0.008 0.000 0.869 256 N CB 0.114 38.598 38.487 -0.005 0.000 1.071 256 N HN 0.492 nan 8.380 nan 0.000 0.480 257 N N 2.587 121.300 118.700 0.021 0.000 2.135 257 N HA -0.127 4.616 4.740 0.003 0.000 0.186 257 N C 1.616 177.141 175.510 0.024 0.000 1.027 257 N CA 0.690 53.755 53.050 0.025 0.000 0.849 257 N CB 0.031 38.539 38.487 0.036 0.000 1.002 257 N HN 0.505 nan 8.380 nan 0.000 0.425 258 R N 0.956 121.502 120.500 0.076 0.000 2.117 258 R HA -0.120 4.222 4.340 0.003 0.000 0.243 258 R C 1.842 178.170 176.300 0.046 0.000 1.143 258 R CA 1.056 57.228 56.100 0.120 0.000 0.968 258 R CB -0.658 29.783 30.300 0.234 0.000 0.863 258 R HN 0.224 nan 8.270 nan 0.000 0.444 259 L N 0.485 121.621 121.223 -0.144 0.000 1.988 259 L HA -0.038 4.304 4.340 0.003 0.000 0.207 259 L C 2.041 178.780 176.870 -0.218 0.000 1.071 259 L CA 1.838 56.423 54.840 -0.424 0.000 0.744 259 L CB -0.471 41.057 42.059 -0.886 0.000 0.893 259 L HN 0.100 nan 8.230 nan 0.000 0.433 260 R N -0.557 119.886 120.500 -0.095 0.000 2.211 260 R HA -0.200 4.142 4.340 0.003 0.000 0.240 260 R C 2.180 178.347 176.300 -0.221 0.000 1.144 260 R CA 1.547 57.660 56.100 0.021 0.000 0.992 260 R CB -0.312 30.087 30.300 0.165 0.000 0.869 260 R HN 0.574 nan 8.270 nan 0.000 0.462 261 E N 0.390 120.502 120.200 -0.146 0.000 2.024 261 E HA -0.089 4.263 4.350 0.003 0.000 0.190 261 E C 1.972 178.470 176.600 -0.171 0.000 0.974 261 E CA 0.530 56.850 56.400 -0.134 0.000 0.810 261 E CB 0.062 29.743 29.700 -0.032 0.000 0.775 261 E HN 0.190 nan 8.360 nan 0.000 0.453 262 M N 0.628 120.160 119.600 -0.114 0.000 2.089 262 M HA -0.260 4.222 4.480 0.003 0.000 0.257 262 M C 2.383 178.520 176.300 -0.272 0.000 1.071 262 M CA 1.530 56.764 55.300 -0.110 0.000 1.096 262 M CB -0.262 32.294 32.600 -0.074 0.000 1.330 262 M HN 0.221 nan 8.290 nan 0.000 0.403 263 L N -0.687 120.306 121.223 -0.383 0.000 2.109 263 L HA -0.198 4.144 4.340 0.003 0.000 0.207 263 L C 2.528 178.962 176.870 -0.726 0.000 1.086 263 L CA 1.047 55.586 54.840 -0.502 0.000 0.760 263 L CB -0.501 41.308 42.059 -0.417 0.000 0.910 263 L HN 0.281 nan 8.230 nan 0.000 0.437 264 K N 0.353 120.204 120.400 -0.915 0.000 2.057 264 K HA -0.198 4.124 4.320 0.003 0.000 0.207 264 K C 2.111 178.519 176.600 -0.321 0.000 1.049 264 K CA 1.332 57.162 56.287 -0.762 0.000 0.931 264 K CB -0.053 32.124 32.500 -0.538 0.000 0.714 264 K HN 0.277 nan 8.250 nan 0.000 0.440 265 A N 1.907 124.602 122.820 -0.208 0.000 1.865 265 A HA -0.215 4.107 4.320 0.003 0.000 0.217 265 A C 2.147 179.730 177.584 -0.003 0.000 1.191 265 A CA 1.757 53.758 52.037 -0.060 0.000 0.623 265 A CB -0.647 18.364 19.000 0.020 0.000 0.826 265 A HN 0.461 nan 8.150 nan 0.000 0.444 266 M N -0.199 119.406 119.600 0.008 0.000 2.149 266 M HA -0.177 4.305 4.480 0.003 0.000 0.261 266 M C 2.072 178.379 176.300 0.011 0.000 1.064 266 M CA 2.005 57.357 55.300 0.087 0.000 1.102 266 M CB -1.168 31.418 32.600 -0.022 0.000 1.369 266 M HN 0.512 nan 8.290 nan 0.000 0.408 267 C N 0.579 119.839 119.300 -0.067 0.000 2.457 267 C HA -0.087 4.375 4.460 0.003 0.000 0.278 267 C C 2.407 177.385 174.990 -0.020 0.000 1.309 267 C CA 0.802 59.799 59.018 -0.035 0.000 1.735 267 C CB -0.918 26.793 27.740 -0.048 0.000 1.992 267 C HN 0.575 nan 8.230 nan 0.000 0.493 268 E N 0.898 121.077 120.200 -0.036 0.000 2.012 268 E HA -0.084 4.268 4.350 0.003 0.000 0.197 268 E C 2.202 178.800 176.600 -0.002 0.000 1.007 268 E CA 1.693 58.081 56.400 -0.020 0.000 0.816 268 E CB -0.676 29.009 29.700 -0.027 0.000 0.762 268 E HN 0.528 nan 8.360 nan 0.000 0.451 269 G N -0.745 108.060 108.800 0.008 0.000 2.916 269 G HA2 -0.177 3.786 3.960 0.003 0.000 0.205 269 G HA3 -0.177 3.786 3.960 0.003 0.000 0.205 269 G C 1.148 176.059 174.900 0.019 0.000 1.163 269 G CA 0.409 45.518 45.100 0.014 0.000 0.821 269 G HN 0.132 nan 8.290 nan 0.000 0.515 270 Q N 0.074 119.885 119.800 0.018 0.000 2.113 270 Q HA 0.120 4.462 4.340 0.003 0.000 0.225 270 Q C 0.588 176.597 176.000 0.013 0.000 0.786 270 Q CA -0.329 55.486 55.803 0.019 0.000 0.989 270 Q CB -0.193 28.562 28.738 0.029 0.000 1.174 270 Q HN 0.472 nan 8.270 nan 0.000 0.470 271 N N -0.142 118.564 118.700 0.010 0.000 2.573 271 N HA -0.190 4.552 4.740 0.003 0.000 0.280 271 N C -1.444 174.074 175.510 0.014 0.000 1.187 271 N CA 0.528 53.583 53.050 0.009 0.000 0.717 271 N CB -0.663 37.829 38.487 0.008 0.000 0.899 271 N HN 0.157 nan 8.380 nan 0.000 0.546 272 V N 1.320 121.242 119.914 0.013 0.000 3.048 272 V HA 0.437 4.559 4.120 0.003 0.000 0.303 272 V C -1.062 175.038 176.094 0.009 0.000 1.214 272 V CA -0.910 61.404 62.300 0.023 0.000 0.984 272 V CB 2.050 33.895 31.823 0.036 0.000 1.054 272 V HN 0.313 nan 8.190 nan 0.000 0.430 273 D N 3.616 124.015 120.400 -0.002 0.000 2.304 273 D HA 0.342 4.984 4.640 0.003 0.000 0.247 273 D C -1.197 175.002 176.300 -0.168 0.000 1.089 273 D CA 0.385 54.301 54.000 -0.139 0.000 0.910 273 D CB 2.004 42.711 40.800 -0.155 0.000 1.199 273 D HN 0.533 nan 8.370 nan 0.000 0.426 274 F N 2.633 122.271 119.950 -0.520 0.000 2.499 274 F HA 0.343 4.872 4.527 0.003 0.000 0.333 274 F C -1.735 173.780 175.800 -0.475 0.000 1.138 274 F CA -0.658 57.131 58.000 -0.350 0.000 0.945 274 F CB 0.766 39.656 39.000 -0.184 0.000 1.181 274 F HN 0.198 nan 8.300 nan 0.000 0.435 275 Y N 4.290 124.218 120.300 -0.620 0.000 2.524 275 Y HA 0.778 5.329 4.550 0.003 0.000 0.344 275 Y C -0.893 174.612 175.900 -0.658 0.000 1.012 275 Y CA -1.342 56.457 58.100 -0.502 0.000 1.068 275 Y CB 2.298 40.619 38.460 -0.233 0.000 1.249 275 Y HN 0.326 nan 8.280 nan 0.000 0.468 276 V N 3.576 123.347 119.914 -0.239 0.000 2.610 276 V HA 0.335 4.457 4.120 0.003 0.000 0.298 276 V C -2.348 173.719 176.094 -0.044 0.000 1.067 276 V CA -1.771 60.421 62.300 -0.180 0.000 0.894 276 V CB 1.785 33.504 31.823 -0.173 0.000 1.015 276 V HN 0.609 nan 8.190 nan 0.000 0.432 277 P HA 0.274 nan 4.420 nan 0.000 0.270 277 P C -2.656 174.698 177.300 0.091 0.000 1.223 277 P CA -1.182 61.955 63.100 0.061 0.000 0.785 277 P CB -0.118 31.639 31.700 0.094 0.000 0.923 278 P HA -0.033 nan 4.420 nan 0.000 0.267 278 P C 1.111 178.393 177.300 -0.029 0.000 1.201 278 P CA 0.092 63.220 63.100 0.048 0.000 0.775 278 P CB 0.443 32.177 31.700 0.056 0.000 0.854 279 K N 1.887 122.240 120.400 -0.079 0.000 2.127 279 K HA -0.238 4.084 4.320 0.003 0.000 0.208 279 K C 1.754 178.247 176.600 -0.179 0.000 1.047 279 K CA 1.711 57.939 56.287 -0.097 0.000 0.927 279 K CB -0.321 32.123 32.500 -0.093 0.000 0.716 279 K HN 0.595 nan 8.250 nan 0.000 0.450 280 E N -0.733 119.243 120.200 -0.374 0.000 2.171 280 E HA -0.175 4.177 4.350 0.003 0.000 0.197 280 E C 1.082 177.330 176.600 -0.586 0.000 0.997 280 E CA 1.141 57.172 56.400 -0.615 0.000 0.810 280 E CB 0.039 29.123 29.700 -1.027 0.000 0.738 280 E HN 0.266 nan 8.360 nan 0.000 0.467 281 F N -1.767 118.157 119.950 -0.042 0.000 2.720 281 F HA 0.134 4.664 4.527 0.003 0.000 0.301 281 F C 1.973 177.788 175.800 0.025 0.000 1.103 281 F CA -0.374 57.606 58.000 -0.035 0.000 1.291 281 F CB -0.198 38.765 39.000 -0.061 0.000 1.086 281 F HN 0.102 nan 8.300 nan 0.000 0.592 282 C N 0.584 119.980 119.300 0.159 0.000 2.425 282 C HA 0.136 4.598 4.460 0.003 0.000 0.277 282 C C 2.015 177.153 174.990 0.246 0.000 1.280 282 C CA 0.995 60.109 59.018 0.160 0.000 1.744 282 C CB -1.436 26.347 27.740 0.072 0.000 1.989 282 C HN 0.494 nan 8.230 nan 0.000 0.491 283 G N -0.576 108.346 108.800 0.204 0.000 2.795 283 G HA2 0.405 4.367 3.960 0.003 0.000 0.267 283 G HA3 0.405 4.367 3.960 0.003 0.000 0.267 283 G C -1.294 173.752 174.900 0.245 0.000 1.362 283 G CA -0.244 45.013 45.100 0.261 0.000 1.048 283 G HN 0.211 nan 8.290 nan 0.000 0.547 284 D N 1.477 122.012 120.400 0.226 0.000 2.570 284 D HA 0.056 4.698 4.640 0.003 0.000 0.243 284 D C 0.324 176.672 176.300 0.081 0.000 1.171 284 D CA 0.826 54.934 54.000 0.180 0.000 0.879 284 D CB -0.064 40.842 40.800 0.177 0.000 1.143 284 D HN 0.495 nan 8.370 nan 0.000 0.511 285 N N 0.184 118.915 118.700 0.051 0.000 2.277 285 N HA 0.271 5.013 4.740 0.003 0.000 0.286 285 N C 0.870 176.409 175.510 0.049 0.000 1.140 285 N CA -0.869 52.201 53.050 0.034 0.000 0.799 285 N CB 1.363 39.879 38.487 0.048 0.000 1.596 285 N HN 0.212 nan 8.380 nan 0.000 0.473 286 G N 0.678 109.508 108.800 0.051 0.000 2.408 286 G HA2 -0.151 3.811 3.960 0.003 0.000 0.217 286 G HA3 -0.151 3.811 3.960 0.003 0.000 0.217 286 G C 1.391 176.331 174.900 0.068 0.000 1.150 286 G CA 1.185 46.332 45.100 0.079 0.000 0.776 286 G HN 0.785 nan 8.290 nan 0.000 0.542 287 A N 1.679 124.542 122.820 0.072 0.000 1.917 287 A HA -0.162 4.160 4.320 0.003 0.000 0.219 287 A C 2.461 180.079 177.584 0.057 0.000 1.182 287 A CA 2.481 54.570 52.037 0.086 0.000 0.633 287 A CB -0.526 18.576 19.000 0.170 0.000 0.819 287 A HN 0.608 nan 8.150 nan 0.000 0.448 288 M N -1.758 117.861 119.600 0.031 0.000 2.117 288 M HA -0.057 4.425 4.480 0.003 0.000 0.262 288 M C 1.933 178.219 176.300 -0.024 0.000 1.065 288 M CA 1.959 57.248 55.300 -0.020 0.000 1.114 288 M CB -0.686 31.847 32.600 -0.112 0.000 1.361 288 M HN 0.163 nan 8.290 nan 0.000 0.408 289 I N 1.848 122.403 120.570 -0.024 0.000 2.202 289 I HA -0.132 4.040 4.170 0.003 0.000 0.242 289 I C 3.028 179.117 176.117 -0.047 0.000 1.091 289 I CA 1.596 62.868 61.300 -0.046 0.000 1.368 289 I CB -0.781 37.217 38.000 -0.002 0.000 1.058 289 I HN 0.414 nan 8.210 nan 0.000 0.410 290 A N -0.526 122.301 122.820 0.013 0.000 1.903 290 A HA -0.309 4.013 4.320 0.003 0.000 0.219 290 A C 2.246 179.845 177.584 0.025 0.000 1.191 290 A CA 2.276 54.329 52.037 0.025 0.000 0.638 290 A CB -1.454 17.589 19.000 0.071 0.000 0.823 290 A HN 0.639 nan 8.150 nan 0.000 0.451 291 W N -0.169 121.034 121.300 -0.161 0.000 2.494 291 W HA 0.065 4.727 4.660 0.003 0.000 0.286 291 W C 1.871 178.222 176.519 -0.280 0.000 1.218 291 W CA 0.976 58.198 57.345 -0.204 0.000 1.313 291 W CB -0.179 29.153 29.460 -0.214 0.000 1.105 291 W HN 0.252 nan 8.180 nan 0.000 0.561 292 L N 0.456 121.472 121.223 -0.345 0.000 2.083 292 L HA -0.051 4.292 4.340 0.003 0.000 0.209 292 L C 2.068 178.555 176.870 -0.639 0.000 1.083 292 L CA 2.238 56.695 54.840 -0.639 0.000 0.752 292 L CB -1.541 40.237 42.059 -0.468 0.000 0.899 292 L HN 0.175 nan 8.230 nan 0.000 0.433 293 G N 0.368 108.923 108.800 -0.408 0.000 2.511 293 G HA2 -0.300 3.662 3.960 0.003 0.000 0.216 293 G HA3 -0.300 3.662 3.960 0.003 0.000 0.216 293 G C 1.547 176.221 174.900 -0.376 0.000 1.218 293 G CA 0.652 45.549 45.100 -0.340 0.000 0.788 293 G HN 0.282 nan 8.290 nan 0.000 0.560 294 L N 0.239 121.249 121.223 -0.354 0.000 2.011 294 L HA -0.146 4.196 4.340 0.003 0.000 0.225 294 L C 2.924 179.540 176.870 -0.422 0.000 1.084 294 L CA 1.718 56.362 54.840 -0.326 0.000 0.791 294 L CB -1.065 40.847 42.059 -0.245 0.000 0.898 294 L HN 0.111 nan 8.230 nan 0.000 0.440 295 L N -0.878 119.903 121.223 -0.738 0.000 1.997 295 L HA -0.310 4.032 4.340 0.003 0.000 0.216 295 L C 2.745 179.370 176.870 -0.407 0.000 1.074 295 L CA 2.213 56.621 54.840 -0.721 0.000 0.763 295 L CB -1.019 40.286 42.059 -1.256 0.000 0.890 295 L HN 0.374 nan 8.230 nan 0.000 0.434 296 M N -2.333 117.018 119.600 -0.415 0.000 2.132 296 M HA -0.229 4.253 4.480 0.003 0.000 0.263 296 M C 2.258 178.483 176.300 -0.125 0.000 1.065 296 M CA 1.439 56.635 55.300 -0.174 0.000 1.122 296 M CB -0.495 32.003 32.600 -0.169 0.000 1.365 296 M HN 0.271 nan 8.290 nan 0.000 0.411 297 H N 0.791 119.674 119.070 -0.311 0.000 2.290 297 H HA -0.115 4.443 4.556 0.003 0.000 0.298 297 H C 1.886 177.029 175.328 -0.308 0.000 1.087 297 H CA 2.008 57.804 56.048 -0.421 0.000 1.291 297 H CB 0.061 29.544 29.762 -0.466 0.000 1.369 297 H HN 0.150 nan 8.280 nan 0.000 0.492 298 K N -0.317 119.997 120.400 -0.142 0.000 2.071 298 K HA -0.225 4.097 4.320 0.003 0.000 0.217 298 K C 0.612 177.159 176.600 -0.088 0.000 1.054 298 K CA 2.121 58.346 56.287 -0.103 0.000 0.937 298 K CB -0.199 32.254 32.500 -0.078 0.000 0.719 298 K HN 0.401 nan 8.250 nan 0.000 0.454 299 N N -0.639 118.023 118.700 -0.063 0.000 2.451 299 N HA 0.167 4.909 4.740 0.003 0.000 0.264 299 N C -0.762 174.748 175.510 -0.001 0.000 1.167 299 N CA 0.436 53.482 53.050 -0.007 0.000 0.898 299 N CB 1.369 39.882 38.487 0.043 0.000 1.176 299 N HN 0.334 nan 8.380 nan 0.000 0.507 300 G N 1.278 110.047 108.800 -0.052 0.000 2.473 300 G HA2 -0.293 3.669 3.960 0.003 0.000 0.289 300 G HA3 -0.293 3.669 3.960 0.003 0.000 0.289 300 G C -0.307 174.633 174.900 0.067 0.000 1.084 300 G CA -0.381 44.753 45.100 0.058 0.000 1.215 300 G HN 0.463 nan 8.290 nan 0.000 0.527 301 R N -0.231 120.202 120.500 -0.113 0.000 2.502 301 R HA 0.733 5.075 4.340 0.003 0.000 0.300 301 R C -0.960 175.265 176.300 -0.126 0.000 0.984 301 R CA -0.890 55.217 56.100 0.011 0.000 0.882 301 R CB 1.044 31.360 30.300 0.028 0.000 1.180 301 R HN 0.272 nan 8.270 nan 0.000 0.444 302 W N 4.947 126.279 121.300 0.054 0.000 2.761 302 W HA 0.591 5.253 4.660 0.004 0.000 0.340 302 W C -0.450 176.114 176.519 0.076 0.000 1.072 302 W CA -0.684 56.721 57.345 0.100 0.000 1.215 302 W CB 1.625 31.125 29.460 0.067 0.000 1.420 302 W HN 0.181 nan 8.180 nan 0.000 0.519 303 M N 2.399 122.164 119.600 0.275 0.000 2.465 303 M HA 0.362 4.844 4.480 0.003 0.000 0.316 303 M C 0.240 176.645 176.300 0.175 0.000 1.121 303 M CA -0.789 54.622 55.300 0.185 0.000 0.934 303 M CB 2.174 34.855 32.600 0.134 0.000 1.692 303 M HN 0.529 nan 8.290 nan 0.000 0.444 304 S N 1.945 117.723 115.700 0.130 0.000 2.603 304 S HA 0.350 4.822 4.470 0.003 0.000 0.268 304 S C 1.003 175.655 174.600 0.087 0.000 1.317 304 S CA -0.773 57.486 58.200 0.098 0.000 1.012 304 S CB 0.795 64.036 63.200 0.068 0.000 0.926 304 S HN 0.766 nan 8.310 nan 0.000 0.539 305 L N 0.743 122.005 121.223 0.066 0.000 2.081 305 L HA -0.157 4.186 4.340 0.003 0.000 0.212 305 L C 2.202 179.097 176.870 0.041 0.000 1.080 305 L CA 1.862 56.730 54.840 0.048 0.000 0.754 305 L CB -0.665 41.407 42.059 0.021 0.000 0.893 305 L HN 0.882 nan 8.230 nan 0.000 0.433 306 D N -0.933 119.489 120.400 0.036 0.000 2.340 306 D HA -0.123 4.519 4.640 0.003 0.000 0.220 306 D C 1.391 177.712 176.300 0.035 0.000 1.039 306 D CA 0.365 54.382 54.000 0.027 0.000 0.866 306 D CB -0.080 40.729 40.800 0.015 0.000 0.913 306 D HN 0.370 nan 8.370 nan 0.000 0.523 307 E N -0.186 120.046 120.200 0.054 0.000 2.481 307 E HA -0.030 4.322 4.350 0.003 0.000 0.195 307 E C 0.852 177.498 176.600 0.076 0.000 1.047 307 E CA 0.742 57.176 56.400 0.056 0.000 0.867 307 E CB 0.171 29.913 29.700 0.069 0.000 0.858 307 E HN 0.407 nan 8.360 nan 0.000 0.513 308 T N -1.238 113.382 114.554 0.109 0.000 3.244 308 T HA 0.149 4.501 4.350 0.003 0.000 0.254 308 T C 0.576 175.364 174.700 0.147 0.000 1.024 308 T CA -0.540 61.688 62.100 0.213 0.000 0.920 308 T CB 0.112 69.158 68.868 0.297 0.000 1.042 308 T HN -0.263 nan 8.240 nan 0.000 0.572 309 K N 2.387 122.824 120.400 0.062 0.000 2.436 309 K HA 0.152 4.474 4.320 0.003 0.000 0.282 309 K C 0.590 177.209 176.600 0.031 0.000 1.044 309 K CA -0.683 55.620 56.287 0.026 0.000 1.028 309 K CB 0.103 32.602 32.500 -0.001 0.000 0.919 309 K HN 0.320 nan 8.250 nan 0.000 0.474 310 I N 5.069 125.667 120.570 0.046 0.000 2.989 310 I HA -0.226 3.946 4.170 0.003 0.000 0.311 310 I C 0.810 176.919 176.117 -0.013 0.000 1.221 310 I CA 0.712 62.045 61.300 0.054 0.000 1.449 310 I CB -0.238 37.784 38.000 0.036 0.000 1.325 310 I HN 0.381 nan 8.210 nan 0.000 0.557 311 I N 9.277 129.820 120.570 -0.044 0.000 2.460 311 I HA 0.184 4.357 4.170 0.003 0.000 0.277 311 I C -1.432 174.689 176.117 0.007 0.000 1.057 311 I CA -1.427 59.807 61.300 -0.109 0.000 1.179 311 I CB 1.367 39.114 38.000 -0.421 0.000 1.329 311 I HN 0.375 nan 8.210 nan 0.000 0.478 312 P HA -0.119 nan 4.420 nan 0.000 0.217 312 P C 0.386 177.742 177.300 0.093 0.000 1.150 312 P CA 1.406 64.542 63.100 0.060 0.000 0.832 312 P CB 0.134 31.857 31.700 0.039 0.000 0.787 313 N N -1.234 117.515 118.700 0.082 0.000 2.546 313 N HA 0.048 4.791 4.740 0.003 0.000 0.286 313 N C -0.476 175.131 175.510 0.162 0.000 1.259 313 N CA -0.541 52.570 53.050 0.103 0.000 0.939 313 N CB -0.208 38.316 38.487 0.062 0.000 1.243 313 N HN -0.002 nan 8.380 nan 0.000 0.511 314 Y N 2.728 123.057 120.300 0.047 0.000 2.537 314 Y HA 0.112 4.664 4.550 0.004 0.000 0.339 314 Y C 0.604 176.536 175.900 0.052 0.000 1.066 314 Y CA -0.880 57.247 58.100 0.046 0.000 1.357 314 Y CB -0.142 38.347 38.460 0.049 0.000 1.175 314 Y HN 0.085 nan 8.280 nan 0.000 0.525 315 R N 2.439 123.104 120.500 0.275 0.000 2.679 315 R HA 0.099 4.441 4.340 0.003 0.000 0.269 315 R C 1.490 177.798 176.300 0.013 0.000 1.076 315 R CA 0.505 56.673 56.100 0.114 0.000 1.160 315 R CB 0.384 30.735 30.300 0.086 0.000 1.054 315 R HN 0.719 nan 8.270 nan 0.000 0.507 316 T N -2.254 112.293 114.554 -0.010 0.000 2.867 316 T HA -0.145 4.207 4.350 0.003 0.000 0.268 316 T C 1.040 175.770 174.700 0.050 0.000 1.057 316 T CA 1.329 63.417 62.100 -0.020 0.000 1.136 316 T CB -0.249 68.647 68.868 0.047 0.000 0.874 316 T HN 0.728 nan 8.240 nan 0.000 0.466 317 D N -0.048 120.382 120.400 0.050 0.000 2.324 317 D HA 0.150 4.792 4.640 0.003 0.000 0.235 317 D C 1.582 177.921 176.300 0.065 0.000 1.095 317 D CA -0.005 54.024 54.000 0.049 0.000 0.871 317 D CB -0.400 40.399 40.800 -0.001 0.000 0.906 317 D HN 0.379 nan 8.370 nan 0.000 0.522 318 M N -0.039 119.624 119.600 0.105 0.000 2.466 318 M HA 0.069 4.551 4.480 0.003 0.000 0.265 318 M C 0.653 177.076 176.300 0.205 0.000 1.122 318 M CA 0.161 55.569 55.300 0.180 0.000 1.157 318 M CB 0.857 33.660 32.600 0.338 0.000 1.352 318 M HN 0.020 nan 8.290 nan 0.000 0.464 319 V N 2.391 122.402 119.914 0.162 0.000 2.470 319 V HA 0.075 4.197 4.120 0.003 0.000 0.276 319 V C -0.271 175.908 176.094 0.142 0.000 1.040 319 V CA -0.390 62.012 62.300 0.171 0.000 1.008 319 V CB 0.713 32.587 31.823 0.085 0.000 0.990 319 V HN 0.290 nan 8.190 nan 0.000 0.477 320 E N 5.477 125.755 120.200 0.130 0.000 2.328 320 E HA 0.221 4.573 4.350 0.003 0.000 0.265 320 E C -0.526 176.100 176.600 0.044 0.000 1.057 320 E CA -0.076 56.366 56.400 0.071 0.000 0.916 320 E CB 0.868 30.609 29.700 0.069 0.000 0.993 320 E HN 0.681 nan 8.360 nan 0.000 0.446 321 V N 5.891 125.733 119.914 -0.120 0.000 2.555 321 V HA 0.105 4.227 4.120 0.003 0.000 0.286 321 V C 1.031 176.884 176.094 -0.401 0.000 1.044 321 V CA 0.772 62.743 62.300 -0.549 0.000 1.026 321 V CB 0.773 32.133 31.823 -0.772 0.000 0.981 321 V HN 0.949 nan 8.190 nan 0.000 0.480 322 N N 2.274 120.767 118.700 -0.345 0.000 2.082 322 N HA 0.072 4.814 4.740 0.003 0.000 0.228 322 N C 0.697 176.193 175.510 -0.023 0.000 1.341 322 N CA -0.302 52.697 53.050 -0.085 0.000 0.873 322 N CB 0.408 38.939 38.487 0.073 0.000 1.137 322 N HN 0.713 nan 8.380 nan 0.000 0.505 323 W N 0.448 121.668 121.300 -0.132 0.000 2.966 323 W HA 0.627 5.288 4.660 0.002 0.000 0.406 323 W C -0.814 175.608 176.519 -0.162 0.000 1.027 323 W CA -0.831 56.421 57.345 -0.155 0.000 1.930 323 W CB 0.089 29.423 29.460 -0.211 0.000 1.144 323 W HN -0.217 nan 8.180 nan 0.000 0.626 324 I N 2.608 122.919 120.570 -0.431 0.000 2.608 324 I HA 0.309 4.481 4.170 0.003 0.000 0.295 324 I C -0.071 175.932 176.117 -0.190 0.000 1.049 324 I CA -1.085 59.995 61.300 -0.367 0.000 1.063 324 I CB 1.759 39.326 38.000 -0.721 0.000 1.248 324 I HN -0.274 nan 8.210 nan 0.000 0.424 341 K N 1.008 121.408 120.400 -0.001 0.000 2.442 341 K HA 0.093 4.415 4.320 0.003 0.000 0.199 341 K C 1.713 178.316 176.600 0.004 0.000 1.044 341 K CA 1.019 57.307 56.287 0.002 0.000 0.941 341 K CB -0.072 32.430 32.500 0.003 0.000 0.759 341 K HN 0.338 nan 8.250 nan 0.000 0.472 342 G N 0.073 108.878 108.800 0.008 0.000 3.434 342 G HA2 0.530 4.492 3.960 0.003 0.000 0.192 342 G HA3 0.530 4.492 3.960 0.003 0.000 0.192 342 G C -0.350 174.556 174.900 0.011 0.000 1.704 342 G CA 0.079 45.187 45.100 0.013 0.000 0.936 342 G HN 0.364 nan 8.290 nan 0.000 0.623 343 A N -1.691 121.140 122.820 0.019 0.000 4.772 343 A HA -0.139 4.183 4.320 0.003 0.000 0.553 343 A C 1.015 178.614 177.584 0.025 0.000 1.107 343 A CA 0.998 53.048 52.037 0.022 0.000 0.419 343 A CB -1.301 17.706 19.000 0.013 0.000 3.151 343 A HN 0.752 nan 8.150 nan 0.000 0.491 344 E N -0.579 119.640 120.200 0.031 0.000 2.170 344 E HA 0.302 4.654 4.350 0.003 0.000 0.191 344 E C 0.877 177.481 176.600 0.007 0.000 0.981 344 E CA 1.147 57.560 56.400 0.022 0.000 0.830 344 E CB -0.019 29.702 29.700 0.035 0.000 0.775 344 E HN 1.404 nan 8.360 nan 0.000 0.470 345 A N 0.674 123.502 122.820 0.014 0.000 2.380 345 A HA 0.312 4.634 4.320 0.003 0.000 0.315 345 A C -1.044 176.547 177.584 0.012 0.000 1.101 345 A CA -0.741 51.303 52.037 0.011 0.000 0.771 345 A CB 1.541 20.553 19.000 0.020 0.000 1.287 345 A HN 0.086 nan 8.150 nan 0.000 0.436 346 D N 0.808 121.213 120.400 0.008 0.000 2.210 346 D HA 0.510 5.152 4.640 0.003 0.000 0.249 346 D C -1.026 175.287 176.300 0.021 0.000 1.078 346 D CA 0.112 54.119 54.000 0.011 0.000 0.875 346 D CB 0.850 41.652 40.800 0.004 0.000 1.175 346 D HN 0.346 nan 8.370 nan 0.000 0.440 347 I N 3.354 123.941 120.570 0.029 0.000 2.466 347 I HA 0.177 4.349 4.170 0.003 0.000 0.279 347 I C 0.025 176.164 176.117 0.037 0.000 1.033 347 I CA -0.708 60.617 61.300 0.042 0.000 1.123 347 I CB 1.422 39.459 38.000 0.062 0.000 1.237 347 I HN -0.006 nan 8.210 nan 0.000 0.460 348 K N 5.192 125.609 120.400 0.029 0.000 2.185 348 K HA 0.507 4.829 4.320 0.003 0.000 0.271 348 K C -0.216 176.398 176.600 0.024 0.000 1.013 348 K CA -0.372 55.926 56.287 0.019 0.000 0.943 348 K CB 0.893 33.399 32.500 0.010 0.000 0.998 348 K HN 0.398 nan 8.250 nan 0.000 0.468 349 R N 1.361 121.860 120.500 -0.001 0.000 2.720 349 R HA 0.435 4.777 4.340 0.003 0.000 0.272 349 R C -0.653 175.630 176.300 -0.028 0.000 0.991 349 R CA -0.802 55.281 56.100 -0.029 0.000 1.010 349 R CB 1.382 31.616 30.300 -0.110 0.000 1.141 349 R HN 0.656 nan 8.270 nan 0.000 0.494 350 D N -0.801 119.585 120.400 -0.025 0.000 2.764 350 D HA 0.118 4.760 4.640 0.003 0.000 0.293 350 D C -1.597 174.710 176.300 0.011 0.000 1.287 350 D CA -0.289 53.709 54.000 -0.004 0.000 0.768 350 D CB 2.281 43.089 40.800 0.014 0.000 1.288 350 D HN 0.334 nan 8.370 nan 0.000 0.426 351 S N 0.246 115.959 115.700 0.023 0.000 2.503 351 S HA 0.688 5.160 4.470 0.003 0.000 0.301 351 S C -1.606 173.052 174.600 0.097 0.000 1.087 351 S CA -0.446 57.777 58.200 0.038 0.000 1.042 351 S CB 0.664 63.860 63.200 -0.007 0.000 1.043 351 S HN 0.353 nan 8.310 nan 0.000 0.489 352 Y N 4.783 125.025 120.300 -0.096 0.000 2.362 352 Y HA 0.400 4.953 4.550 0.003 0.000 0.326 352 Y C 0.067 175.836 175.900 -0.218 0.000 1.083 352 Y CA -1.061 56.944 58.100 -0.158 0.000 1.073 352 Y CB 0.463 38.789 38.460 -0.224 0.000 1.211 352 Y HN 0.737 nan 8.280 nan 0.000 0.433 353 L N 6.372 127.214 121.223 -0.635 0.000 3.737 353 L HA -0.362 3.980 4.340 0.003 0.000 0.418 353 L C -0.268 176.220 176.870 -0.637 0.000 1.216 353 L CA 1.197 55.628 54.840 -0.683 0.000 0.915 353 L CB -1.127 40.391 42.059 -0.901 0.000 1.834 353 L HN 0.852 nan 8.230 nan 0.000 0.943 354 D N -1.673 118.479 120.400 -0.414 0.000 2.800 354 D HA -0.186 4.456 4.640 0.003 0.000 0.232 354 D C -0.189 175.867 176.300 -0.407 0.000 1.137 354 D CA 1.326 55.113 54.000 -0.355 0.000 0.718 354 D CB -1.074 39.510 40.800 -0.359 0.000 1.084 354 D HN 0.463 nan 8.370 nan 0.000 0.432 355 F N 0.723 120.594 119.950 -0.132 0.000 2.493 355 F HA 0.221 4.750 4.527 0.003 0.000 0.329 355 F C 0.913 176.705 175.800 -0.013 0.000 1.126 355 F CA -1.197 56.764 58.000 -0.066 0.000 0.937 355 F CB 1.407 40.330 39.000 -0.129 0.000 1.146 355 F HN -0.328 nan 8.300 nan 0.000 0.442 356 D N 3.341 123.895 120.400 0.257 0.000 2.350 356 D HA 0.365 5.007 4.640 0.003 0.000 0.249 356 D C -0.561 175.877 176.300 0.229 0.000 1.119 356 D CA 0.255 54.347 54.000 0.153 0.000 0.886 356 D CB 2.469 43.321 40.800 0.088 0.000 1.195 356 D HN 0.138 nan 8.370 nan 0.000 0.437 357 V N 2.896 122.915 119.914 0.175 0.000 3.048 357 V HA 0.359 4.481 4.120 0.003 0.000 0.303 357 V C -0.550 175.649 176.094 0.176 0.000 1.214 357 V CA -0.730 61.706 62.300 0.226 0.000 0.984 357 V CB 2.865 34.810 31.823 0.203 0.000 1.054 357 V HN 0.423 nan 8.190 nan 0.000 0.430 358 I N 4.275 124.967 120.570 0.204 0.000 2.493 358 I HA 0.544 4.716 4.170 0.003 0.000 0.298 358 I C -0.896 175.286 176.117 0.110 0.000 0.998 358 I CA -0.633 60.764 61.300 0.162 0.000 1.137 358 I CB 1.936 40.061 38.000 0.208 0.000 1.310 358 I HN 0.451 nan 8.210 nan 0.000 0.445 359 I N 6.681 127.294 120.570 0.071 0.000 2.354 359 I HA 0.301 4.473 4.170 0.003 0.000 0.286 359 I C -0.258 175.883 176.117 0.040 0.000 1.007 359 I CA -0.516 60.811 61.300 0.044 0.000 1.167 359 I CB 1.213 39.225 38.000 0.021 0.000 1.320 359 I HN 0.388 nan 8.210 nan 0.000 0.458 360 K N 6.745 127.167 120.400 0.037 0.000 2.240 360 K HA 0.375 4.697 4.320 0.003 0.000 0.271 360 K C -0.718 175.892 176.600 0.016 0.000 1.018 360 K CA -0.444 55.861 56.287 0.031 0.000 0.874 360 K CB 1.178 33.699 32.500 0.036 0.000 1.098 360 K HN 0.551 nan 8.250 nan 0.000 0.458 361 E N 4.356 124.562 120.200 0.011 0.000 2.165 361 E HA 0.186 4.538 4.350 0.003 0.000 0.266 361 E C -1.051 175.546 176.600 -0.005 0.000 0.889 361 E CA -0.799 55.601 56.400 -0.001 0.000 0.756 361 E CB 1.037 30.734 29.700 -0.004 0.000 1.131 361 E HN 0.436 nan 8.360 nan 0.000 0.411 362 R N 3.232 123.725 120.500 -0.012 0.000 2.351 362 R HA 0.099 4.441 4.340 0.003 0.000 0.321 362 R C 0.155 176.433 176.300 -0.035 0.000 1.182 362 R CA -0.275 55.813 56.100 -0.021 0.000 1.011 362 R CB 0.181 30.466 30.300 -0.024 0.000 1.048 362 R HN 0.365 nan 8.270 nan 0.000 0.490 363 V N 0.629 120.522 119.914 -0.036 0.000 2.999 363 V HA 0.085 4.207 4.120 0.003 0.000 0.307 363 V C 0.586 176.636 176.094 -0.073 0.000 1.084 363 V CA -0.652 61.620 62.300 -0.046 0.000 1.155 363 V CB 0.631 32.431 31.823 -0.038 0.000 0.975 363 V HN 0.612 nan 8.190 nan 0.000 0.490 364 K N 2.349 122.702 120.400 -0.077 0.000 2.524 364 K HA 0.092 4.414 4.320 0.003 0.000 0.279 364 K C -0.174 176.338 176.600 -0.147 0.000 0.993 364 K CA 0.117 56.340 56.287 -0.106 0.000 1.030 364 K CB 0.258 32.707 32.500 -0.084 0.000 0.891 364 K HN 0.707 nan 8.250 nan 0.000 0.488 365 K N 2.825 123.086 120.400 -0.231 0.000 2.316 365 K HA 0.112 4.434 4.320 0.003 0.000 0.267 365 K C 0.831 177.201 176.600 -0.383 0.000 1.025 365 K CA -0.217 55.844 56.287 -0.376 0.000 0.896 365 K CB 1.756 33.882 32.500 -0.624 0.000 1.124 365 K HN 0.916 nan 8.250 nan 0.000 0.451 366 G N 2.567 111.224 108.800 -0.237 0.000 2.440 366 G HA2 -0.312 3.650 3.960 0.003 0.000 0.218 366 G HA3 -0.312 3.650 3.960 0.003 0.000 0.218 366 G C 1.377 176.231 174.900 -0.077 0.000 1.154 366 G CA 1.008 46.038 45.100 -0.117 0.000 0.767 366 G HN 0.775 nan 8.290 nan 0.000 0.552 367 Y N 2.016 122.300 120.300 -0.027 0.000 2.139 367 Y HA -0.103 4.449 4.550 0.003 0.000 0.282 367 Y C 1.798 177.688 175.900 -0.016 0.000 1.179 367 Y CA 0.900 58.984 58.100 -0.027 0.000 1.161 367 Y CB -0.564 37.877 38.460 -0.032 0.000 0.970 367 Y HN 0.220 nan 8.280 nan 0.000 0.511 368 R N 2.148 122.697 120.500 0.082 0.000 2.577 368 R HA 0.079 4.421 4.340 0.003 0.000 0.269 368 R C -0.293 176.021 176.300 0.024 0.000 1.084 368 R CA -0.417 55.748 56.100 0.108 0.000 1.163 368 R CB 0.251 30.568 30.300 0.028 0.000 1.100 368 R HN 0.236 nan 8.270 nan 0.000 0.547 369 D N 1.450 121.871 120.400 0.035 0.000 2.583 369 D HA -0.122 4.520 4.640 0.003 0.000 0.232 369 D C 1.027 177.319 176.300 -0.014 0.000 1.128 369 D CA 0.286 54.312 54.000 0.043 0.000 0.859 369 D CB 0.951 41.796 40.800 0.076 0.000 1.169 369 D HN 0.709 nan 8.370 nan 0.000 0.481 370 E N 4.893 125.090 120.200 -0.005 0.000 2.106 370 E HA -0.221 4.131 4.350 0.003 0.000 0.192 370 E C 1.564 178.139 176.600 -0.041 0.000 0.984 370 E CA 0.672 57.051 56.400 -0.034 0.000 0.806 370 E CB -0.269 29.416 29.700 -0.025 0.000 0.750 370 E HN 0.529 nan 8.360 nan 0.000 0.458 371 R N 0.453 120.944 120.500 -0.014 0.000 2.152 371 R HA 0.067 4.409 4.340 0.003 0.000 0.232 371 R C 2.559 178.831 176.300 -0.048 0.000 1.117 371 R CA 0.829 56.920 56.100 -0.014 0.000 0.981 371 R CB -0.247 30.067 30.300 0.023 0.000 0.870 371 R HN 0.211 nan 8.270 nan 0.000 0.451 372 L N 0.475 121.644 121.223 -0.091 0.000 2.044 372 L HA -0.148 4.194 4.340 0.003 0.000 0.205 372 L C 1.469 178.221 176.870 -0.197 0.000 1.075 372 L CA 1.757 56.481 54.840 -0.193 0.000 0.747 372 L CB -0.309 41.574 42.059 -0.294 0.000 0.903 372 L HN 0.155 nan 8.230 nan 0.000 0.435 373 D N -0.589 119.712 120.400 -0.165 0.000 2.265 373 D HA -0.208 4.434 4.640 0.003 0.000 0.208 373 D C 2.036 178.258 176.300 -0.129 0.000 0.977 373 D CA 0.758 54.656 54.000 -0.169 0.000 0.871 373 D CB 0.351 41.056 40.800 -0.158 0.000 0.925 373 D HN 0.258 nan 8.370 nan 0.000 0.485 374 E N 0.186 120.329 120.200 -0.096 0.000 2.008 374 E HA -0.111 4.241 4.350 0.003 0.000 0.191 374 E C 1.962 178.518 176.600 -0.073 0.000 0.986 374 E CA 0.609 56.968 56.400 -0.069 0.000 0.807 374 E CB -0.515 29.159 29.700 -0.043 0.000 0.766 374 E HN 0.477 nan 8.360 nan 0.000 0.450 375 N N 0.643 119.300 118.700 -0.071 0.000 2.091 375 N HA -0.201 4.541 4.740 0.003 0.000 0.193 375 N C 2.148 177.610 175.510 -0.080 0.000 1.021 375 N CA 1.186 54.204 53.050 -0.054 0.000 0.862 375 N CB -0.229 38.238 38.487 -0.034 0.000 1.018 375 N HN 0.101 nan 8.380 nan 0.000 0.429 376 I N 1.537 122.015 120.570 -0.153 0.000 2.086 376 I HA -0.263 3.909 4.170 0.003 0.000 0.233 376 I C 2.452 178.504 176.117 -0.109 0.000 1.060 376 I CA 1.216 62.405 61.300 -0.186 0.000 1.326 376 I CB -0.304 37.497 38.000 -0.330 0.000 1.067 376 I HN 0.144 nan 8.210 nan 0.000 0.398 377 R N 1.191 121.626 120.500 -0.109 0.000 2.159 377 R HA -0.204 4.138 4.340 0.003 0.000 0.237 377 R C 2.114 178.387 176.300 -0.046 0.000 1.131 377 R CA 1.328 57.385 56.100 -0.071 0.000 0.982 377 R CB -0.640 29.616 30.300 -0.074 0.000 0.868 377 R HN 0.387 nan 8.270 nan 0.000 0.453 378 K N 1.794 122.167 120.400 -0.045 0.000 1.985 378 K HA -0.169 4.153 4.320 0.003 0.000 0.210 378 K C 2.424 179.014 176.600 -0.017 0.000 1.047 378 K CA 2.041 58.311 56.287 -0.029 0.000 0.932 378 K CB -0.122 32.362 32.500 -0.026 0.000 0.716 378 K HN 0.242 nan 8.250 nan 0.000 0.439 379 S N 0.490 116.183 115.700 -0.012 0.000 2.402 379 S HA -0.108 4.364 4.470 0.003 0.000 0.229 379 S C 1.903 176.519 174.600 0.027 0.000 1.021 379 S CA 0.624 58.831 58.200 0.011 0.000 0.974 379 S CB -0.318 62.896 63.200 0.024 0.000 0.800 379 S HN 0.316 nan 8.310 nan 0.000 0.484 380 R N 0.896 121.405 120.500 0.014 0.000 2.073 380 R HA -0.021 4.321 4.340 0.003 0.000 0.229 380 R C 2.913 179.233 176.300 0.033 0.000 1.120 380 R CA 1.689 57.808 56.100 0.032 0.000 0.967 380 R CB -1.410 28.900 30.300 0.018 0.000 0.862 380 R HN 0.759 nan 8.270 nan 0.000 0.436 381 T N -0.057 114.503 114.554 0.011 0.000 2.777 381 T HA -0.045 4.307 4.350 0.003 0.000 0.266 381 T C 2.178 176.879 174.700 0.002 0.000 1.040 381 T CA 1.208 63.312 62.100 0.007 0.000 1.141 381 T CB -0.106 68.759 68.868 -0.005 0.000 0.868 381 T HN 0.222 nan 8.240 nan 0.000 0.444 382 A N 1.998 124.816 122.820 -0.004 0.000 1.859 382 A HA -0.105 4.217 4.320 0.003 0.000 0.217 382 A C 2.609 180.178 177.584 -0.025 0.000 1.198 382 A CA 1.950 53.974 52.037 -0.022 0.000 0.629 382 A CB -0.866 18.122 19.000 -0.020 0.000 0.830 382 A HN 0.596 nan 8.150 nan 0.000 0.446 383 R N -0.979 119.543 120.500 0.037 0.000 2.075 383 R HA -0.110 4.232 4.340 0.003 0.000 0.232 383 R C 2.353 178.769 176.300 0.194 0.000 1.126 383 R CA 1.469 57.642 56.100 0.121 0.000 0.963 383 R CB -0.256 30.214 30.300 0.283 0.000 0.858 383 R HN 0.808 nan 8.270 nan 0.000 0.435 384 E N 0.446 120.738 120.200 0.153 0.000 2.051 384 E HA -0.207 4.145 4.350 0.003 0.000 0.192 384 E C 1.873 178.507 176.600 0.056 0.000 0.991 384 E CA 1.358 57.856 56.400 0.162 0.000 0.799 384 E CB -0.055 29.712 29.700 0.111 0.000 0.748 384 E HN 0.372 nan 8.360 nan 0.000 0.449 385 A N 1.207 124.019 122.820 -0.013 0.000 1.902 385 A HA -0.166 4.157 4.320 0.003 0.000 0.217 385 A C 2.248 179.739 177.584 -0.156 0.000 1.181 385 A CA 1.254 53.243 52.037 -0.079 0.000 0.623 385 A CB -0.467 18.487 19.000 -0.076 0.000 0.818 385 A HN 0.124 nan 8.150 nan 0.000 0.443 386 R N -1.623 118.753 120.500 -0.206 0.000 2.066 386 R HA -0.121 4.222 4.340 0.003 0.000 0.232 386 R C 1.949 177.981 176.300 -0.447 0.000 1.131 386 R CA 1.759 57.646 56.100 -0.355 0.000 0.955 386 R CB -0.546 29.466 30.300 -0.479 0.000 0.851 386 R HN 0.691 nan 8.270 nan 0.000 0.432 387 Y N 0.713 120.811 120.300 -0.337 0.000 2.243 387 Y HA -0.054 4.498 4.550 0.003 0.000 0.293 387 Y C 2.277 177.861 175.900 -0.526 0.000 1.124 387 Y CA 0.821 58.554 58.100 -0.612 0.000 1.159 387 Y CB -0.455 37.275 38.460 -1.216 0.000 1.008 387 Y HN -0.052 nan 8.280 nan 0.000 0.527 388 L N -0.838 120.303 121.223 -0.137 0.000 2.265 388 L HA -0.200 4.142 4.340 0.003 0.000 0.215 388 L C 2.459 179.225 176.870 -0.174 0.000 1.117 388 L CA 0.902 55.703 54.840 -0.064 0.000 0.782 388 L CB -0.831 41.231 42.059 0.007 0.000 0.914 388 L HN 0.210 nan 8.230 nan 0.000 0.441 389 A N 0.639 123.312 122.820 -0.245 0.000 1.831 389 A HA -0.144 4.178 4.320 0.003 0.000 0.213 389 A C 2.159 179.559 177.584 -0.308 0.000 1.223 389 A CA 1.157 53.017 52.037 -0.295 0.000 0.604 389 A CB -0.834 17.985 19.000 -0.302 0.000 0.878 389 A HN 0.269 nan 8.150 nan 0.000 0.450 390 L N 0.208 121.231 121.223 -0.333 0.000 2.089 390 L HA -0.149 4.194 4.340 0.003 0.000 0.213 390 L C 2.105 178.624 176.870 -0.586 0.000 1.079 390 L CA 2.097 56.703 54.840 -0.391 0.000 0.758 390 L CB -0.605 41.256 42.059 -0.330 0.000 0.891 390 L HN 0.121 nan 8.230 nan 0.000 0.433 391 V N -0.284 119.366 119.914 -0.440 0.000 3.217 391 V HA -0.163 3.959 4.120 0.003 0.000 0.264 391 V C 2.407 178.280 176.094 -0.369 0.000 1.135 391 V CA 1.324 63.374 62.300 -0.416 0.000 1.142 391 V CB -0.690 31.083 31.823 -0.084 0.000 0.754 391 V HN 0.525 nan 8.190 nan 0.000 0.484 392 K N -0.273 119.939 120.400 -0.313 0.000 2.148 392 K HA -0.135 4.187 4.320 0.003 0.000 0.204 392 K C 1.547 177.994 176.600 -0.256 0.000 1.050 392 K CA 1.301 57.457 56.287 -0.218 0.000 0.942 392 K CB -0.269 32.133 32.500 -0.163 0.000 0.724 392 K HN 0.431 nan 8.250 nan 0.000 0.446 393 D N 0.683 120.831 120.400 -0.420 0.000 2.309 393 D HA -0.124 4.518 4.640 0.003 0.000 0.212 393 D C 0.891 177.079 176.300 -0.187 0.000 0.968 393 D CA 1.020 54.815 54.000 -0.343 0.000 0.882 393 D CB -0.143 40.420 40.800 -0.394 0.000 0.918 393 D HN 0.323 nan 8.370 nan 0.000 0.503 394 F N -0.730 119.202 119.950 -0.031 0.000 2.684 394 F HA 0.351 4.880 4.527 0.003 0.000 0.298 394 F C 1.527 177.307 175.800 -0.034 0.000 1.120 394 F CA -0.510 57.471 58.000 -0.031 0.000 1.332 394 F CB 0.358 39.340 39.000 -0.030 0.000 0.986 394 F HN -0.125 nan 8.300 nan 0.000 0.524 395 G N 1.972 110.807 108.800 0.059 0.000 2.198 395 G HA2 -0.298 3.664 3.960 0.003 0.000 0.257 395 G HA3 -0.298 3.664 3.960 0.003 0.000 0.257 395 G C -0.240 174.659 174.900 -0.001 0.000 1.042 395 G CA -0.274 44.836 45.100 0.017 0.000 0.791 395 G HN 0.441 nan 8.290 nan 0.000 0.502 396 I N 0.723 121.286 120.570 -0.011 0.000 2.382 396 I HA 0.271 4.443 4.170 0.003 0.000 0.286 396 I C -2.181 173.886 176.117 -0.083 0.000 1.002 396 I CA -2.532 58.758 61.300 -0.016 0.000 1.135 396 I CB 2.111 40.150 38.000 0.065 0.000 1.288 396 I HN -0.157 nan 8.210 nan 0.000 0.448 397 P HA 0.142 nan 4.420 nan 0.000 0.262 397 P C -0.837 176.410 177.300 -0.089 0.000 1.199 397 P CA 0.116 62.985 63.100 -0.385 0.000 0.763 397 P CB 0.695 31.771 31.700 -1.041 0.000 0.790 398 A N 5.276 128.168 122.820 0.120 0.000 2.498 398 A HA 0.741 5.063 4.320 0.003 0.000 0.298 398 A C -2.740 174.984 177.584 0.232 0.000 1.075 398 A CA -1.931 50.233 52.037 0.211 0.000 0.714 398 A CB 0.939 19.982 19.000 0.072 0.000 1.299 398 A HN 0.287 nan 8.150 nan 0.000 0.407 399 P HA 0.017 nan 4.420 nan 0.000 0.267 399 P C -1.046 176.229 177.300 -0.040 0.000 1.201 399 P CA 0.440 63.541 63.100 0.001 0.000 0.775 399 P CB 0.189 31.870 31.700 -0.032 0.000 0.854 400 Y N 2.784 122.932 120.300 -0.253 0.000 2.316 400 Y HA 0.231 4.783 4.550 0.003 0.000 0.331 400 Y C 0.374 175.950 175.900 -0.539 0.000 1.083 400 Y CA -0.501 57.334 58.100 -0.442 0.000 1.206 400 Y CB 0.388 38.443 38.460 -0.675 0.000 1.195 400 Y HN 0.158 nan 8.280 nan 0.000 0.497 401 I N 8.620 128.764 120.570 -0.711 0.000 2.281 401 I HA -0.022 4.150 4.170 0.003 0.000 0.293 401 I C 0.046 176.008 176.117 -0.259 0.000 1.085 401 I CA 0.160 61.230 61.300 -0.384 0.000 1.257 401 I CB -0.206 37.601 38.000 -0.322 0.000 1.430 401 I HN 0.762 nan 8.210 nan 0.000 0.489 402 F N 2.939 123.007 119.950 0.196 0.000 2.335 402 F HA 0.035 4.564 4.527 0.003 0.000 0.296 402 F C 0.949 176.781 175.800 0.055 0.000 1.091 402 F CA 0.521 58.667 58.000 0.243 0.000 1.399 402 F CB 0.129 39.239 39.000 0.184 0.000 1.067 402 F HN 0.432 nan 8.300 nan 0.000 0.520 403 D N -1.201 119.283 120.400 0.140 0.000 2.769 403 D HA 0.373 5.015 4.640 0.003 0.000 0.219 403 D C -1.763 174.540 176.300 0.005 0.000 1.245 403 D CA -0.419 53.603 54.000 0.037 0.000 0.801 403 D CB 2.106 42.888 40.800 -0.030 0.000 1.598 403 D HN -0.193 nan 8.370 nan 0.000 0.485 404 V N 2.497 122.404 119.914 -0.012 0.000 2.567 404 V HA 0.574 4.696 4.120 0.003 0.000 0.298 404 V C -1.874 174.208 176.094 -0.020 0.000 1.047 404 V CA -0.597 61.691 62.300 -0.021 0.000 0.880 404 V CB 1.782 33.583 31.823 -0.038 0.000 1.009 404 V HN 0.588 nan 8.190 nan 0.000 0.429 405 D N 5.637 126.025 120.400 -0.019 0.000 2.477 405 D HA 0.343 4.985 4.640 0.003 0.000 0.239 405 D C 0.965 177.254 176.300 -0.018 0.000 1.102 405 D CA -0.231 53.759 54.000 -0.018 0.000 0.901 405 D CB 1.261 42.050 40.800 -0.018 0.000 1.026 405 D HN 0.545 nan 8.370 nan 0.000 0.515 406 L N 1.881 123.092 121.223 -0.019 0.000 1.970 406 L HA -0.194 4.148 4.340 0.003 0.000 0.212 406 L C 1.718 178.576 176.870 -0.019 0.000 1.071 406 L CA 1.570 56.398 54.840 -0.020 0.000 0.751 406 L CB -0.139 41.908 42.059 -0.021 0.000 0.889 406 L HN 0.439 nan 8.230 nan 0.000 0.432 407 D N -1.690 118.699 120.400 -0.018 0.000 2.384 407 D HA -0.187 4.455 4.640 0.003 0.000 0.222 407 D C 1.196 177.485 176.300 -0.019 0.000 0.976 407 D CA 1.030 55.019 54.000 -0.018 0.000 0.915 407 D CB -0.635 40.156 40.800 -0.015 0.000 0.896 407 D HN 0.408 nan 8.370 nan 0.000 0.523 408 N N -0.576 118.113 118.700 -0.018 0.000 2.220 408 N HA 0.075 4.817 4.740 0.003 0.000 0.195 408 N C -0.390 175.108 175.510 -0.020 0.000 1.123 408 N CA -0.269 52.770 53.050 -0.019 0.000 0.874 408 N CB 0.291 38.768 38.487 -0.017 0.000 0.995 408 N HN -0.170 nan 8.380 nan 0.000 0.498 409 K N 0.281 120.669 120.400 -0.020 0.000 3.129 409 K HA -0.185 4.137 4.320 0.003 0.000 0.273 409 K C -0.741 175.850 176.600 -0.014 0.000 1.123 409 K CA 0.592 56.867 56.287 -0.020 0.000 0.800 409 K CB -1.248 31.235 32.500 -0.027 0.000 1.238 409 K HN 0.248 nan 8.250 nan 0.000 0.492 410 R N -0.143 120.350 120.500 -0.012 0.000 2.732 410 R HA 0.707 5.049 4.340 0.003 0.000 0.278 410 R C -0.222 176.075 176.300 -0.005 0.000 0.976 410 R CA -0.876 55.219 56.100 -0.007 0.000 0.963 410 R CB 1.256 31.549 30.300 -0.011 0.000 1.150 410 R HN 0.076 nan 8.270 nan 0.000 0.478 411 I N 2.173 122.746 120.570 0.005 0.000 2.582 411 I HA 0.333 4.505 4.170 0.003 0.000 0.292 411 I C -0.643 175.491 176.117 0.028 0.000 1.066 411 I CA -0.647 60.659 61.300 0.009 0.000 1.053 411 I CB 2.373 40.379 38.000 0.010 0.000 1.241 411 I HN 0.422 nan 8.210 nan 0.000 0.421 412 M N 8.098 127.722 119.600 0.040 0.000 2.072 412 M HA 0.580 5.062 4.480 0.003 0.000 0.331 412 M C -1.171 175.242 176.300 0.189 0.000 1.004 412 M CA -0.409 54.942 55.300 0.086 0.000 0.952 412 M CB 0.729 33.337 32.600 0.013 0.000 1.511 412 M HN 0.644 nan 8.290 nan 0.000 0.422 413 M N 2.024 121.741 119.600 0.195 0.000 2.690 413 M HA 0.632 5.114 4.480 0.003 0.000 0.302 413 M C -0.431 176.033 176.300 0.273 0.000 1.234 413 M CA -0.894 54.515 55.300 0.181 0.000 0.853 413 M CB 1.733 34.366 32.600 0.055 0.000 1.748 413 M HN 0.394 nan 8.290 nan 0.000 0.469 414 S N 1.037 116.869 115.700 0.220 0.000 2.563 414 S HA 0.008 4.480 4.470 0.003 0.000 0.294 414 S C -0.872 173.807 174.600 0.132 0.000 1.279 414 S CA -0.234 58.091 58.200 0.209 0.000 1.069 414 S CB -0.344 62.879 63.200 0.038 0.000 0.828 414 S HN 0.574 nan 8.310 nan 0.000 0.497 415 Y N 4.465 124.797 120.300 0.054 0.000 2.480 415 Y HA 0.274 4.826 4.550 0.003 0.000 0.341 415 Y C -0.144 175.717 175.900 -0.064 0.000 1.031 415 Y CA -0.758 57.346 58.100 0.006 0.000 1.295 415 Y CB 0.178 38.658 38.460 0.034 0.000 1.162 415 Y HN 0.449 nan 8.280 nan 0.000 0.523 416 I N 7.300 127.546 120.570 -0.540 0.000 2.291 416 I HA 0.076 4.248 4.170 0.003 0.000 0.292 416 I C 0.108 175.878 176.117 -0.578 0.000 1.064 416 I CA -0.170 60.807 61.300 -0.538 0.000 1.269 416 I CB 0.195 37.827 38.000 -0.613 0.000 1.418 416 I HN 0.694 nan 8.210 nan 0.000 0.485 417 N N 5.273 123.821 118.700 -0.254 0.000 2.422 417 N HA 0.514 5.256 4.740 0.003 0.000 0.264 417 N C -0.111 175.376 175.510 -0.039 0.000 1.063 417 N CA 0.202 53.224 53.050 -0.045 0.000 0.959 417 N CB 1.375 39.992 38.487 0.216 0.000 1.087 417 N HN 0.912 nan 8.380 nan 0.000 0.483 418 G N 2.186 110.982 108.800 -0.007 0.000 2.328 418 G HA2 0.038 4.000 3.960 0.003 0.000 0.299 418 G HA3 0.038 4.000 3.960 0.003 0.000 0.299 418 G C -1.760 173.188 174.900 0.079 0.000 1.435 418 G CA -0.847 44.285 45.100 0.054 0.000 0.865 418 G HN 0.533 nan 8.290 nan 0.000 0.601 419 K N 0.464 120.952 120.400 0.146 0.000 2.201 419 K HA 0.624 4.946 4.320 0.003 0.000 0.278 419 K C 0.362 177.060 176.600 0.163 0.000 1.027 419 K CA -0.742 55.627 56.287 0.137 0.000 0.909 419 K CB 1.845 34.425 32.500 0.132 0.000 1.062 419 K HN 0.626 nan 8.250 nan 0.000 0.465 420 L N 0.392 121.697 121.223 0.135 0.000 2.476 420 L HA 0.250 4.592 4.340 0.003 0.000 0.264 420 L C 1.385 178.363 176.870 0.180 0.000 1.224 420 L CA 0.114 55.050 54.840 0.161 0.000 0.821 420 L CB -0.394 41.748 42.059 0.138 0.000 1.101 420 L HN 0.817 nan 8.230 nan 0.000 0.488 421 A N 0.455 123.401 122.820 0.210 0.000 1.972 421 A HA -0.151 4.171 4.320 0.003 0.000 0.219 421 A C 2.183 179.855 177.584 0.147 0.000 1.169 421 A CA 1.677 53.811 52.037 0.163 0.000 0.635 421 A CB -0.735 18.348 19.000 0.139 0.000 0.810 421 A HN 0.978 nan 8.150 nan 0.000 0.446 422 K N -0.402 120.116 120.400 0.196 0.000 2.160 422 K HA -0.223 4.099 4.320 0.003 0.000 0.206 422 K C 0.604 177.353 176.600 0.249 0.000 1.047 422 K CA 1.860 58.321 56.287 0.289 0.000 0.930 422 K CB -0.170 32.486 32.500 0.261 0.000 0.720 422 K HN 0.365 nan 8.250 nan 0.000 0.450 423 D N -0.305 120.190 120.400 0.157 0.000 2.348 423 D HA -0.039 4.603 4.640 0.003 0.000 0.211 423 D C 1.335 177.689 176.300 0.090 0.000 0.998 423 D CA 0.852 54.918 54.000 0.110 0.000 0.873 423 D CB 0.842 41.697 40.800 0.091 0.000 0.925 423 D HN 0.273 nan 8.370 nan 0.000 0.524 424 V N -2.035 117.932 119.914 0.087 0.000 3.451 424 V HA 0.290 4.412 4.120 0.003 0.000 0.288 424 V C 1.829 177.933 176.094 0.018 0.000 1.502 424 V CA -0.314 62.009 62.300 0.039 0.000 1.026 424 V CB 0.089 31.916 31.823 0.006 0.000 0.840 424 V HN -0.037 nan 8.190 nan 0.000 0.437 425 I N 0.962 121.559 120.570 0.045 0.000 2.286 425 I HA -0.132 4.040 4.170 0.003 0.000 0.245 425 I C 2.512 178.644 176.117 0.024 0.000 1.104 425 I CA 1.869 63.172 61.300 0.006 0.000 1.397 425 I CB 0.322 38.299 38.000 -0.039 0.000 1.072 425 I HN 0.403 nan 8.210 nan 0.000 0.417 426 E N 0.812 121.066 120.200 0.089 0.000 2.049 426 E HA -0.273 4.079 4.350 0.003 0.000 0.198 426 E C 1.539 178.162 176.600 0.039 0.000 1.007 426 E CA 2.208 58.661 56.400 0.089 0.000 0.809 426 E CB 0.066 29.839 29.700 0.122 0.000 0.749 426 E HN 0.519 nan 8.360 nan 0.000 0.450 427 D N 0.233 120.649 120.400 0.026 0.000 2.074 427 D HA -0.133 4.509 4.640 0.003 0.000 0.221 427 D C 0.712 177.003 176.300 -0.016 0.000 0.972 427 D CA 0.600 54.603 54.000 0.004 0.000 0.901 427 D CB -0.964 39.837 40.800 0.002 0.000 1.047 427 D HN 0.031 nan 8.370 nan 0.000 0.453 428 N N 1.090 119.768 118.700 -0.036 0.000 2.411 428 N HA -0.084 4.658 4.740 0.003 0.000 0.282 428 N C 0.417 175.888 175.510 -0.066 0.000 1.322 428 N CA 0.081 53.088 53.050 -0.071 0.000 0.943 428 N CB 0.256 38.670 38.487 -0.122 0.000 1.266 428 N HN 0.024 nan 8.380 nan 0.000 0.486 429 L N 3.012 124.203 121.223 -0.054 0.000 2.418 429 L HA 0.070 4.413 4.340 0.003 0.000 0.218 429 L C 1.586 178.434 176.870 -0.037 0.000 1.125 429 L CA 0.806 55.623 54.840 -0.038 0.000 0.835 429 L CB -0.346 41.694 42.059 -0.032 0.000 0.953 429 L HN 0.549 nan 8.230 nan 0.000 0.454 430 D N -0.649 119.710 120.400 -0.067 0.000 2.311 430 D HA -0.210 4.432 4.640 0.003 0.000 0.212 430 D C 2.100 178.396 176.300 -0.008 0.000 0.972 430 D CA 1.117 55.082 54.000 -0.059 0.000 0.887 430 D CB 0.042 40.778 40.800 -0.107 0.000 0.915 430 D HN 0.418 nan 8.370 nan 0.000 0.497 431 I N 0.072 120.612 120.570 -0.050 0.000 2.286 431 I HA -0.154 4.018 4.170 0.003 0.000 0.245 431 I C 2.481 178.598 176.117 0.000 0.000 1.104 431 I CA 0.847 62.127 61.300 -0.034 0.000 1.397 431 I CB -0.277 37.681 38.000 -0.070 0.000 1.072 431 I HN 0.031 nan 8.210 nan 0.000 0.417 432 A N 0.369 123.196 122.820 0.013 0.000 1.892 432 A HA -0.336 3.986 4.320 0.003 0.000 0.218 432 A C 2.326 179.971 177.584 0.100 0.000 1.188 432 A CA 2.061 54.136 52.037 0.064 0.000 0.631 432 A CB -1.291 17.744 19.000 0.058 0.000 0.822 432 A HN 0.573 nan 8.150 nan 0.000 0.447 433 Y N 0.362 120.631 120.300 -0.052 0.000 2.274 433 Y HA -0.158 4.394 4.550 0.003 0.000 0.290 433 Y C 2.243 178.088 175.900 -0.092 0.000 1.145 433 Y CA 2.165 60.207 58.100 -0.096 0.000 1.203 433 Y CB -0.036 38.364 38.460 -0.098 0.000 0.984 433 Y HN 0.228 nan 8.280 nan 0.000 0.533 434 K N -0.063 120.402 120.400 0.108 0.000 2.228 434 K HA -0.057 4.265 4.320 0.003 0.000 0.202 434 K C 1.906 178.477 176.600 -0.049 0.000 1.051 434 K CA 1.290 57.612 56.287 0.058 0.000 0.960 434 K CB -0.058 32.527 32.500 0.141 0.000 0.743 434 K HN 0.414 nan 8.250 nan 0.000 0.458 435 I N 0.480 120.975 120.570 -0.125 0.000 2.202 435 I HA -0.171 4.001 4.170 0.003 0.000 0.242 435 I C 2.493 178.509 176.117 -0.167 0.000 1.091 435 I CA 1.218 62.342 61.300 -0.294 0.000 1.368 435 I CB -0.778 36.859 38.000 -0.605 0.000 1.058 435 I HN 0.219 nan 8.210 nan 0.000 0.410 436 G N 0.676 109.352 108.800 -0.207 0.000 2.513 436 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 436 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 436 G C 1.468 176.118 174.900 -0.417 0.000 1.160 436 G CA 1.000 45.737 45.100 -0.606 0.000 0.767 436 G HN 0.416 nan 8.290 nan 0.000 0.571 437 E N 0.030 119.992 120.200 -0.396 0.000 2.021 437 E HA -0.172 4.180 4.350 0.003 0.000 0.200 437 E C 2.540 179.048 176.600 -0.153 0.000 1.015 437 E CA 1.182 57.412 56.400 -0.284 0.000 0.824 437 E CB -0.263 29.311 29.700 -0.210 0.000 0.762 437 E HN 0.500 nan 8.360 nan 0.000 0.454 438 I N 0.654 121.188 120.570 -0.060 0.000 2.091 438 I HA -0.359 3.813 4.170 0.003 0.000 0.240 438 I C 2.414 178.522 176.117 -0.015 0.000 1.046 438 I CA 1.345 62.665 61.300 0.035 0.000 1.306 438 I CB -0.389 37.736 38.000 0.208 0.000 1.018 438 I HN 0.029 nan 8.210 nan 0.000 0.404 439 V N 0.753 120.634 119.914 -0.055 0.000 2.358 439 V HA -0.191 3.931 4.120 0.003 0.000 0.246 439 V C 2.554 178.507 176.094 -0.234 0.000 1.047 439 V CA 1.978 64.190 62.300 -0.147 0.000 1.035 439 V CB -1.683 30.096 31.823 -0.075 0.000 0.658 439 V HN 0.612 nan 8.190 nan 0.000 0.452 440 G N 0.035 108.740 108.800 -0.158 0.000 2.514 440 G HA2 -0.335 3.627 3.960 0.003 0.000 0.217 440 G HA3 -0.335 3.627 3.960 0.003 0.000 0.217 440 G C 1.658 176.326 174.900 -0.386 0.000 1.198 440 G CA 1.293 46.136 45.100 -0.428 0.000 0.780 440 G HN 0.458 nan 8.290 nan 0.000 0.565 441 K N -0.274 119.982 120.400 -0.239 0.000 2.113 441 K HA 0.004 4.326 4.320 0.003 0.000 0.208 441 K C 2.556 179.045 176.600 -0.186 0.000 1.047 441 K CA 0.809 56.990 56.287 -0.177 0.000 0.928 441 K CB -0.274 32.203 32.500 -0.037 0.000 0.716 441 K HN 0.298 nan 8.250 nan 0.000 0.446 442 L N 0.100 121.266 121.223 -0.095 0.000 1.932 442 L HA -0.264 4.078 4.340 0.003 0.000 0.217 442 L C 2.417 179.235 176.870 -0.086 0.000 1.077 442 L CA 1.462 56.300 54.840 -0.003 0.000 0.765 442 L CB -0.873 41.234 42.059 0.079 0.000 0.888 442 L HN 0.334 nan 8.230 nan 0.000 0.433 443 H N 0.016 118.971 119.070 -0.190 0.000 2.390 443 H HA -0.223 4.335 4.556 0.003 0.000 0.298 443 H C 2.085 177.003 175.328 -0.683 0.000 1.106 443 H CA 1.426 57.292 56.048 -0.303 0.000 1.297 443 H CB -0.455 29.215 29.762 -0.154 0.000 1.375 443 H HN 0.271 nan 8.280 nan 0.000 0.509 444 K N 0.558 120.413 120.400 -0.908 0.000 2.211 444 K HA -0.102 4.220 4.320 0.003 0.000 0.204 444 K C 0.632 176.970 176.600 -0.436 0.000 1.047 444 K CA 1.180 56.938 56.287 -0.882 0.000 0.935 444 K CB 0.127 32.265 32.500 -0.602 0.000 0.728 444 K HN 0.314 nan 8.250 nan 0.000 0.452 445 N N 1.237 119.658 118.700 -0.464 0.000 2.273 445 N HA -0.008 4.734 4.740 0.003 0.000 0.231 445 N C -1.021 174.369 175.510 -0.200 0.000 1.134 445 N CA 0.153 52.927 53.050 -0.460 0.000 0.856 445 N CB 0.807 38.623 38.487 -1.119 0.000 1.068 445 N HN 0.136 nan 8.380 nan 0.000 0.510 446 D N 0.438 120.769 120.400 -0.114 0.000 2.837 446 D HA -0.128 4.514 4.640 0.003 0.000 0.230 446 D C -0.461 175.873 176.300 0.055 0.000 1.152 446 D CA 0.594 54.588 54.000 -0.011 0.000 0.736 446 D CB -1.334 39.469 40.800 0.006 0.000 1.084 446 D HN 0.072 nan 8.370 nan 0.000 0.429 447 V N 1.175 121.148 119.914 0.098 0.000 2.350 447 V HA 0.363 4.485 4.120 0.003 0.000 0.276 447 V C 0.701 176.950 176.094 0.258 0.000 1.028 447 V CA -0.678 61.728 62.300 0.177 0.000 0.860 447 V CB 1.569 33.536 31.823 0.240 0.000 0.990 447 V HN -0.023 nan 8.190 nan 0.000 0.453 448 I N 4.457 125.137 120.570 0.184 0.000 2.315 448 I HA 0.312 4.484 4.170 0.003 0.000 0.291 448 I C 0.174 176.429 176.117 0.230 0.000 1.006 448 I CA -0.045 61.386 61.300 0.218 0.000 1.265 448 I CB 0.893 38.952 38.000 0.099 0.000 1.387 448 I HN 0.664 nan 8.210 nan 0.000 0.475 449 H N 6.144 125.306 119.070 0.154 0.000 2.562 449 H HA 0.312 4.870 4.556 0.003 0.000 0.314 449 H C 0.398 175.710 175.328 -0.028 0.000 1.079 449 H CA -0.260 55.751 56.048 -0.061 0.000 1.349 449 H CB 0.779 30.294 29.762 -0.412 0.000 1.432 449 H HN 0.498 nan 8.280 nan 0.000 0.479 450 N N 3.704 122.477 118.700 0.123 0.000 2.322 450 N HA -0.027 4.715 4.740 0.003 0.000 0.216 450 N C -0.539 175.103 175.510 0.220 0.000 1.144 450 N CA 0.436 53.583 53.050 0.162 0.000 0.830 450 N CB 0.315 38.847 38.487 0.074 0.000 1.034 450 N HN 0.697 nan 8.380 nan 0.000 0.484 451 D N -0.049 120.623 120.400 0.453 0.000 3.484 451 D HA 0.107 4.749 4.640 0.003 0.000 0.315 451 D C -0.676 175.659 176.300 0.057 0.000 1.516 451 D CA -0.237 53.923 54.000 0.267 0.000 0.755 451 D CB -0.143 40.806 40.800 0.249 0.000 1.306 451 D HN -0.011 nan 8.370 nan 0.000 0.615 452 L N 1.861 122.995 121.223 -0.148 0.000 2.597 452 L HA 0.237 4.579 4.340 0.003 0.000 0.271 452 L C 1.153 178.135 176.870 0.186 0.000 1.157 452 L CA 0.547 55.270 54.840 -0.195 0.000 0.928 452 L CB 0.132 42.056 42.059 -0.224 0.000 1.216 452 L HN 0.285 nan 8.230 nan 0.000 0.481 453 T N -2.116 112.588 114.554 0.250 0.000 2.676 453 T HA 0.357 4.709 4.350 0.003 0.000 0.269 453 T C 0.896 175.847 174.700 0.418 0.000 0.952 453 T CA 0.088 62.389 62.100 0.334 0.000 1.040 453 T CB 1.540 70.527 68.868 0.199 0.000 1.352 453 T HN 0.463 nan 8.240 nan 0.000 0.554 454 T N -1.496 113.223 114.554 0.276 0.000 3.044 454 T HA 0.153 4.505 4.350 0.003 0.000 0.250 454 T C 1.699 176.561 174.700 0.269 0.000 1.081 454 T CA 0.548 62.779 62.100 0.218 0.000 1.040 454 T CB -0.440 68.444 68.868 0.026 0.000 0.962 454 T HN 0.684 nan 8.240 nan 0.000 0.506 455 S N 2.197 118.051 115.700 0.258 0.000 2.605 455 S HA 0.085 4.558 4.470 0.003 0.000 0.217 455 S C 0.828 175.546 174.600 0.198 0.000 0.958 455 S CA -0.443 57.888 58.200 0.219 0.000 0.919 455 S CB -0.626 62.688 63.200 0.191 0.000 0.780 455 S HN 0.655 nan 8.310 nan 0.000 0.507 456 N N 0.586 119.434 118.700 0.246 0.000 2.401 456 N HA 0.361 5.104 4.740 0.003 0.000 0.264 456 N C -0.956 174.481 175.510 -0.122 0.000 1.238 456 N CA -0.713 52.379 53.050 0.070 0.000 0.889 456 N CB -0.502 37.971 38.487 -0.023 0.000 1.196 456 N HN 0.375 nan 8.380 nan 0.000 0.511 457 F N -0.038 119.946 119.950 0.056 0.000 2.576 457 F HA 0.617 5.146 4.527 0.003 0.000 0.313 457 F C -0.270 175.597 175.800 0.111 0.000 1.078 457 F CA -1.108 56.940 58.000 0.080 0.000 0.921 457 F CB 2.179 41.219 39.000 0.066 0.000 1.232 457 F HN -0.204 nan 8.300 nan 0.000 0.459 458 I N 2.331 123.083 120.570 0.303 0.000 2.534 458 I HA 0.243 4.415 4.170 0.003 0.000 0.288 458 I C -1.397 174.918 176.117 0.330 0.000 1.077 458 I CA -0.702 60.740 61.300 0.237 0.000 1.051 458 I CB 2.307 40.344 38.000 0.061 0.000 1.234 458 I HN 0.424 nan 8.210 nan 0.000 0.425 459 F N 5.993 126.047 119.950 0.173 0.000 2.424 459 F HA 0.275 4.804 4.527 0.003 0.000 0.356 459 F C 0.373 176.270 175.800 0.161 0.000 1.110 459 F CA 0.406 58.513 58.000 0.178 0.000 1.161 459 F CB 0.749 39.823 39.000 0.124 0.000 1.115 459 F HN 0.515 nan 8.300 nan 0.000 0.507 460 D N 3.187 123.367 120.400 -0.366 0.000 3.066 460 D HA 0.163 4.805 4.640 0.003 0.000 0.225 460 D C 1.193 177.164 176.300 -0.549 0.000 1.397 460 D CA 0.567 54.412 54.000 -0.258 0.000 1.344 460 D CB 0.448 41.219 40.800 -0.047 0.000 0.934 460 D HN 0.494 nan 8.370 nan 0.000 0.202 461 K N -0.236 119.963 120.400 -0.336 0.000 2.314 461 K HA 0.182 4.504 4.320 0.003 0.000 0.198 461 K C 0.001 176.279 176.600 -0.537 0.000 1.045 461 K CA 0.522 56.617 56.287 -0.320 0.000 0.988 461 K CB 0.583 33.033 32.500 -0.084 0.000 0.783 461 K HN 0.257 nan 8.250 nan 0.000 0.484 462 D N -0.709 119.340 120.400 -0.585 0.000 2.781 462 D HA 0.163 4.805 4.640 0.003 0.000 0.295 462 D C -1.330 174.760 176.300 -0.351 0.000 1.143 462 D CA -0.708 53.024 54.000 -0.447 0.000 1.076 462 D CB 1.231 41.863 40.800 -0.281 0.000 1.444 462 D HN -0.220 nan 8.370 nan 0.000 0.567 463 L N 1.296 122.509 121.223 -0.016 0.000 2.264 463 L HA 0.301 4.643 4.340 0.003 0.000 0.289 463 L C -1.343 175.557 176.870 0.049 0.000 1.044 463 L CA -0.151 54.808 54.840 0.199 0.000 0.807 463 L CB -0.070 42.175 42.059 0.312 0.000 1.192 463 L HN 0.220 nan 8.230 nan 0.000 0.425 464 Y N 4.988 125.351 120.300 0.105 0.000 2.342 464 Y HA 0.453 5.006 4.550 0.003 0.000 0.334 464 Y C 0.236 176.121 175.900 -0.025 0.000 1.067 464 Y CA -0.391 57.728 58.100 0.032 0.000 1.128 464 Y CB 1.616 40.061 38.460 -0.025 0.000 1.200 464 Y HN 0.515 nan 8.280 nan 0.000 0.464 465 I N 5.537 126.104 120.570 -0.005 0.000 2.396 465 I HA 0.183 4.355 4.170 0.003 0.000 0.292 465 I C 0.491 176.535 176.117 -0.122 0.000 0.999 465 I CA -0.099 60.989 61.300 -0.354 0.000 1.310 465 I CB 0.636 38.429 38.000 -0.344 0.000 1.404 465 I HN 0.775 nan 8.210 nan 0.000 0.496 466 I N 4.521 124.985 120.570 -0.177 0.000 4.439 466 I HA 0.371 4.543 4.170 0.003 0.000 0.331 466 I C -0.972 175.140 176.117 -0.010 0.000 1.345 466 I CA 0.081 61.353 61.300 -0.048 0.000 1.193 466 I CB -0.426 37.545 38.000 -0.049 0.000 1.221 466 I HN 0.589 nan 8.210 nan 0.000 0.429 467 D N -0.378 120.008 120.400 -0.024 0.000 2.552 467 D HA 0.430 5.072 4.640 0.003 0.000 0.239 467 D C -0.871 175.404 176.300 -0.041 0.000 1.139 467 D CA -0.603 53.406 54.000 0.016 0.000 0.914 467 D CB 1.257 42.066 40.800 0.014 0.000 1.461 467 D HN -0.008 nan 8.370 nan 0.000 0.462 468 F N -0.652 119.226 119.950 -0.119 0.000 2.769 468 F HA 0.331 4.860 4.527 0.004 0.000 0.341 468 F C 1.724 177.403 175.800 -0.201 0.000 1.279 468 F CA -0.366 57.468 58.000 -0.277 0.000 1.037 468 F CB 1.170 40.102 39.000 -0.113 0.000 1.333 468 F HN 0.592 nan 8.300 nan 0.000 0.505 469 G N 0.847 109.653 108.800 0.011 0.000 2.545 469 G HA2 -0.267 3.696 3.960 0.003 0.000 0.222 469 G HA3 -0.267 3.696 3.960 0.003 0.000 0.222 469 G C 1.216 176.144 174.900 0.046 0.000 1.126 469 G CA 1.300 46.425 45.100 0.041 0.000 0.754 469 G HN 0.378 nan 8.290 nan 0.000 0.583 470 L N 0.929 122.136 121.223 -0.026 0.000 2.818 470 L HA 0.352 4.694 4.340 0.003 0.000 0.243 470 L C 1.552 178.409 176.870 -0.021 0.000 1.185 470 L CA -0.478 54.364 54.840 0.003 0.000 0.988 470 L CB 0.382 42.444 42.059 0.006 0.000 1.292 470 L HN 0.143 nan 8.230 nan 0.000 0.519 471 G N 1.001 109.767 108.800 -0.056 0.000 2.491 471 G HA2 0.265 4.227 3.960 0.003 0.000 0.238 471 G HA3 0.265 4.227 3.960 0.003 0.000 0.238 471 G C -0.298 174.442 174.900 -0.267 0.000 1.277 471 G CA -0.036 44.853 45.100 -0.352 0.000 0.851 471 G HN 0.159 nan 8.290 nan 0.000 0.573 472 K N 0.847 121.129 120.400 -0.197 0.000 2.498 472 K HA 0.306 4.628 4.320 0.003 0.000 0.254 472 K C -1.139 175.512 176.600 0.085 0.000 0.933 472 K CA -0.872 55.441 56.287 0.044 0.000 0.806 472 K CB 2.433 34.969 32.500 0.060 0.000 1.301 472 K HN 0.286 nan 8.250 nan 0.000 0.432 473 I N 1.677 122.351 120.570 0.173 0.000 2.474 473 I HA 0.191 4.363 4.170 0.003 0.000 0.287 473 I C 0.046 176.214 176.117 0.085 0.000 1.048 473 I CA 0.711 62.095 61.300 0.140 0.000 1.383 473 I CB 1.451 39.540 38.000 0.148 0.000 1.412 473 I HN 0.537 nan 8.210 nan 0.000 0.531 474 S N 4.717 120.455 115.700 0.064 0.000 2.582 474 S HA 0.207 4.679 4.470 0.003 0.000 0.296 474 S C 0.144 174.761 174.600 0.029 0.000 1.118 474 S CA -0.827 57.398 58.200 0.042 0.000 0.947 474 S CB 0.474 63.695 63.200 0.035 0.000 1.131 474 S HN 0.653 nan 8.310 nan 0.000 0.453 475 N N 4.765 123.483 118.700 0.030 0.000 2.446 475 N HA 0.055 4.797 4.740 0.003 0.000 0.179 475 N C 0.556 176.085 175.510 0.032 0.000 1.054 475 N CA 0.090 53.159 53.050 0.033 0.000 0.905 475 N CB -0.663 37.843 38.487 0.033 0.000 0.973 475 N HN 0.697 nan 8.380 nan 0.000 0.448 476 L N 1.762 122.999 121.223 0.023 0.000 2.601 476 L HA -0.048 4.294 4.340 0.003 0.000 0.277 476 L C 0.778 177.659 176.870 0.017 0.000 1.219 476 L CA -0.040 54.812 54.840 0.020 0.000 0.915 476 L CB 0.260 42.329 42.059 0.017 0.000 1.160 476 L HN -0.042 nan 8.230 nan 0.000 0.494 477 D N 1.829 122.245 120.400 0.027 0.000 2.219 477 D HA -0.159 4.484 4.640 0.003 0.000 0.205 477 D C 1.794 178.111 176.300 0.027 0.000 0.970 477 D CA 0.892 54.914 54.000 0.037 0.000 0.851 477 D CB 0.232 41.057 40.800 0.043 0.000 0.943 477 D HN 0.623 nan 8.370 nan 0.000 0.488 478 E N 1.154 121.367 120.200 0.022 0.000 2.070 478 E HA -0.185 4.167 4.350 0.003 0.000 0.197 478 E C 1.410 178.019 176.600 0.014 0.000 1.004 478 E CA 1.420 57.833 56.400 0.022 0.000 0.805 478 E CB -0.022 29.689 29.700 0.019 0.000 0.744 478 E HN 0.075 nan 8.360 nan 0.000 0.451 479 D N -0.029 120.372 120.400 0.000 0.000 2.149 479 D HA -0.149 4.493 4.640 0.003 0.000 0.198 479 D C 1.722 177.986 176.300 -0.060 0.000 0.990 479 D CA 1.196 55.188 54.000 -0.012 0.000 0.839 479 D CB -0.093 40.702 40.800 -0.009 0.000 0.948 479 D HN 0.277 nan 8.370 nan 0.000 0.460 480 K N 0.406 120.730 120.400 -0.126 0.000 2.217 480 K HA 0.068 4.390 4.320 0.003 0.000 0.202 480 K C 2.052 178.624 176.600 -0.045 0.000 1.051 480 K CA 0.827 56.922 56.287 -0.320 0.000 0.952 480 K CB 0.136 32.447 32.500 -0.316 0.000 0.736 480 K HN 0.003 nan 8.250 nan 0.000 0.453 481 A N 1.371 124.216 122.820 0.040 0.000 1.898 481 A HA -0.084 4.238 4.320 0.003 0.000 0.214 481 A C 2.319 179.965 177.584 0.104 0.000 1.183 481 A CA 1.312 53.411 52.037 0.103 0.000 0.622 481 A CB -0.645 18.409 19.000 0.091 0.000 0.824 481 A HN 0.182 nan 8.150 nan 0.000 0.444 482 V N -2.146 117.809 119.914 0.069 0.000 2.913 482 V HA -0.119 4.003 4.120 0.003 0.000 0.260 482 V C 1.659 177.812 176.094 0.098 0.000 1.098 482 V CA 2.371 64.711 62.300 0.067 0.000 1.121 482 V CB -0.596 31.251 31.823 0.040 0.000 0.714 482 V HN 0.372 nan 8.190 nan 0.000 0.487 483 D N 0.555 121.031 120.400 0.126 0.000 2.084 483 D HA -0.059 4.583 4.640 0.003 0.000 0.199 483 D C 1.937 178.383 176.300 0.243 0.000 0.981 483 D CA 1.379 55.498 54.000 0.197 0.000 0.841 483 D CB -0.219 40.756 40.800 0.291 0.000 0.997 483 D HN 0.362 nan 8.370 nan 0.000 0.454 484 L N 1.156 122.561 121.223 0.303 0.000 2.103 484 L HA -0.206 4.136 4.340 0.003 0.000 0.215 484 L C 2.440 179.510 176.870 0.333 0.000 1.080 484 L CA 1.185 56.234 54.840 0.348 0.000 0.764 484 L CB -0.718 41.534 42.059 0.321 0.000 0.890 484 L HN 0.230 nan 8.230 nan 0.000 0.435 485 I N -1.046 119.647 120.570 0.205 0.000 2.142 485 I HA -0.273 3.899 4.170 0.003 0.000 0.240 485 I C 2.486 178.641 176.117 0.062 0.000 1.078 485 I CA 1.564 62.922 61.300 0.096 0.000 1.343 485 I CB -0.503 37.529 38.000 0.053 0.000 1.046 485 I HN 0.280 nan 8.210 nan 0.000 0.405 486 V N -0.686 119.283 119.914 0.091 0.000 2.380 486 V HA -0.322 3.801 4.120 0.003 0.000 0.251 486 V C 2.412 178.566 176.094 0.100 0.000 1.063 486 V CA 1.717 64.061 62.300 0.073 0.000 1.055 486 V CB -1.158 30.717 31.823 0.086 0.000 0.657 486 V HN 0.291 nan 8.190 nan 0.000 0.455 487 F N 1.652 121.570 119.950 -0.052 0.000 2.051 487 F HA -0.037 4.492 4.527 0.004 0.000 0.296 487 F C 2.529 178.259 175.800 -0.118 0.000 1.122 487 F CA 2.287 60.210 58.000 -0.128 0.000 1.201 487 F CB -0.685 38.155 39.000 -0.266 0.000 0.978 487 F HN 0.183 nan 8.300 nan 0.000 0.472 488 K N 0.508 120.847 120.400 -0.101 0.000 2.015 488 K HA -0.265 4.057 4.320 0.003 0.000 0.216 488 K C 2.154 178.588 176.600 -0.276 0.000 1.052 488 K CA 2.314 58.366 56.287 -0.392 0.000 0.937 488 K CB -0.207 31.958 32.500 -0.559 0.000 0.719 488 K HN 0.169 nan 8.250 nan 0.000 0.446 489 K N -0.167 120.103 120.400 -0.217 0.000 2.059 489 K HA -0.220 4.102 4.320 0.003 0.000 0.212 489 K C 2.243 178.728 176.600 -0.191 0.000 1.050 489 K CA 1.607 57.772 56.287 -0.203 0.000 0.927 489 K CB -0.349 32.068 32.500 -0.139 0.000 0.714 489 K HN 0.302 nan 8.250 nan 0.000 0.447 490 A N 1.296 124.011 122.820 -0.174 0.000 1.877 490 A HA -0.114 4.208 4.320 0.003 0.000 0.216 490 A C 2.484 179.953 177.584 -0.191 0.000 1.186 490 A CA 1.527 53.473 52.037 -0.152 0.000 0.620 490 A CB -0.750 18.198 19.000 -0.087 0.000 0.822 490 A HN 0.087 nan 8.150 nan 0.000 0.443 491 V N -0.256 119.420 119.914 -0.397 0.000 2.392 491 V HA -0.256 3.866 4.120 0.003 0.000 0.249 491 V C 2.457 178.561 176.094 0.016 0.000 1.059 491 V CA 1.983 64.081 62.300 -0.337 0.000 1.051 491 V CB -0.698 30.768 31.823 -0.595 0.000 0.658 491 V HN 0.572 nan 8.190 nan 0.000 0.455 492 L N -0.795 120.415 121.223 -0.021 0.000 2.395 492 L HA -0.040 4.302 4.340 0.003 0.000 0.218 492 L C 2.387 179.109 176.870 -0.247 0.000 1.130 492 L CA 1.259 55.968 54.840 -0.219 0.000 0.826 492 L CB 0.010 41.740 42.059 -0.548 0.000 0.941 492 L HN 0.348 nan 8.230 nan 0.000 0.451 493 S N -1.888 113.733 115.700 -0.132 0.000 2.483 493 S HA -0.038 4.434 4.470 0.003 0.000 0.221 493 S C 1.569 176.174 174.600 0.008 0.000 1.030 493 S CA 1.019 59.164 58.200 -0.092 0.000 0.925 493 S CB 0.100 63.237 63.200 -0.105 0.000 0.795 493 S HN 0.598 nan 8.310 nan 0.000 0.511 494 T N -2.388 112.208 114.554 0.070 0.000 3.043 494 T HA 0.357 4.709 4.350 0.003 0.000 0.272 494 T C 0.237 174.911 174.700 -0.044 0.000 0.990 494 T CA -0.310 61.830 62.100 0.067 0.000 0.897 494 T CB -0.140 68.800 68.868 0.121 0.000 1.111 494 T HN 0.443 nan 8.240 nan 0.000 0.529 495 H N 0.258 119.344 119.070 0.027 0.000 3.074 495 H HA 0.220 4.779 4.556 0.004 0.000 0.227 495 H C 0.756 176.160 175.328 0.126 0.000 1.365 495 H CA -0.472 55.608 56.048 0.054 0.000 1.078 495 H CB 0.337 30.106 29.762 0.012 0.000 2.347 495 H HN 0.141 nan 8.280 nan 0.000 0.567 496 H N 2.217 121.340 119.070 0.088 0.000 2.265 496 H HA -0.183 4.375 4.556 0.003 0.000 0.295 496 H C 1.993 177.363 175.328 0.069 0.000 1.084 496 H CA 2.340 58.414 56.048 0.043 0.000 1.261 496 H CB 0.179 29.920 29.762 -0.034 0.000 1.360 496 H HN 0.575 nan 8.280 nan 0.000 0.487 497 E N 0.358 120.680 120.200 0.203 0.000 2.149 497 E HA -0.240 4.112 4.350 0.003 0.000 0.215 497 E C 0.986 177.670 176.600 0.140 0.000 1.055 497 E CA 1.941 58.398 56.400 0.095 0.000 0.870 497 E CB -0.028 29.697 29.700 0.041 0.000 0.764 497 E HN 0.342 nan 8.360 nan 0.000 0.463 498 K N -0.524 119.978 120.400 0.169 0.000 2.618 498 K HA 0.066 4.388 4.320 0.003 0.000 0.207 498 K C 0.856 177.558 176.600 0.170 0.000 1.058 498 K CA -0.339 56.035 56.287 0.146 0.000 1.086 498 K CB 0.127 32.687 32.500 0.100 0.000 0.827 498 K HN 0.116 nan 8.250 nan 0.000 0.481 499 F N 2.947 122.937 119.950 0.067 0.000 2.025 499 F HA -0.418 4.111 4.527 0.003 0.000 0.297 499 F C 1.732 177.575 175.800 0.071 0.000 1.171 499 F CA 2.173 60.187 58.000 0.023 0.000 1.204 499 F CB -0.092 38.881 39.000 -0.044 0.000 0.948 499 F HN 0.193 nan 8.300 nan 0.000 0.512 500 D N -0.025 120.569 120.400 0.322 0.000 2.569 500 D HA -0.308 4.334 4.640 0.003 0.000 0.191 500 D C 1.769 178.100 176.300 0.053 0.000 1.042 500 D CA 2.677 56.811 54.000 0.224 0.000 0.873 500 D CB -0.665 40.282 40.800 0.246 0.000 0.946 500 D HN 0.563 nan 8.370 nan 0.000 0.467 501 E N 0.177 120.397 120.200 0.033 0.000 2.285 501 E HA 0.050 4.402 4.350 0.003 0.000 0.194 501 E C 2.259 178.841 176.600 -0.031 0.000 0.997 501 E CA 0.050 56.455 56.400 0.008 0.000 0.845 501 E CB -0.112 29.598 29.700 0.017 0.000 0.782 501 E HN 0.413 nan 8.360 nan 0.000 0.491 502 I N 0.440 120.965 120.570 -0.076 0.000 2.163 502 I HA -0.220 3.952 4.170 0.003 0.000 0.240 502 I C 2.247 178.313 176.117 -0.085 0.000 1.081 502 I CA 1.178 62.417 61.300 -0.102 0.000 1.353 502 I CB -0.281 37.604 38.000 -0.191 0.000 1.054 502 I HN 0.350 nan 8.210 nan 0.000 0.407 503 W N 2.238 123.264 121.300 -0.458 0.000 2.358 503 W HA -0.198 4.464 4.660 0.004 0.000 0.303 503 W C 2.239 178.713 176.519 -0.075 0.000 1.208 503 W CA 1.577 58.681 57.345 -0.402 0.000 1.274 503 W CB -0.102 28.829 29.460 -0.882 0.000 1.138 503 W HN 0.200 nan 8.180 nan 0.000 0.515 504 E N 0.084 120.213 120.200 -0.118 0.000 2.051 504 E HA -0.272 4.080 4.350 0.003 0.000 0.192 504 E C 2.126 178.633 176.600 -0.155 0.000 0.991 504 E CA 1.291 57.602 56.400 -0.147 0.000 0.799 504 E CB -0.276 29.409 29.700 -0.025 0.000 0.748 504 E HN 0.019 nan 8.360 nan 0.000 0.449 505 R N 0.452 120.910 120.500 -0.070 0.000 2.092 505 R HA -0.130 4.212 4.340 0.003 0.000 0.231 505 R C 1.983 178.268 176.300 -0.025 0.000 1.119 505 R CA 0.973 57.069 56.100 -0.006 0.000 0.970 505 R CB -0.761 29.558 30.300 0.032 0.000 0.864 505 R HN 0.161 nan 8.270 nan 0.000 0.440 506 F N 0.623 120.444 119.950 -0.216 0.000 2.043 506 F HA -0.213 4.316 4.527 0.004 0.000 0.297 506 F C 1.633 177.202 175.800 -0.385 0.000 1.121 506 F CA 1.795 59.625 58.000 -0.283 0.000 1.199 506 F CB -0.531 38.324 39.000 -0.241 0.000 0.968 506 F HN 0.014 nan 8.300 nan 0.000 0.478 507 L N 0.056 120.900 121.223 -0.632 0.000 2.127 507 L HA -0.225 4.117 4.340 0.003 0.000 0.211 507 L C 2.371 178.945 176.870 -0.494 0.000 1.089 507 L CA 1.627 56.077 54.840 -0.650 0.000 0.757 507 L CB -0.760 40.963 42.059 -0.560 0.000 0.899 507 L HN 0.265 nan 8.230 nan 0.000 0.434 508 E N -0.228 119.754 120.200 -0.363 0.000 2.106 508 E HA -0.154 4.198 4.350 0.003 0.000 0.192 508 E C 2.224 178.565 176.600 -0.432 0.000 0.984 508 E CA 0.955 57.207 56.400 -0.246 0.000 0.806 508 E CB -0.212 29.510 29.700 0.036 0.000 0.750 508 E HN 0.569 nan 8.360 nan 0.000 0.458 509 G N 0.393 108.752 108.800 -0.734 0.000 2.414 509 G HA2 -0.287 3.675 3.960 0.003 0.000 0.215 509 G HA3 -0.287 3.675 3.960 0.003 0.000 0.215 509 G C 1.301 175.787 174.900 -0.689 0.000 1.188 509 G CA 0.588 44.987 45.100 -1.167 0.000 0.783 509 G HN 0.200 nan 8.290 nan 0.000 0.537 510 Y N 1.585 121.402 120.300 -0.805 0.000 2.040 510 Y HA -0.242 4.310 4.550 0.004 0.000 0.275 510 Y C 2.937 178.603 175.900 -0.390 0.000 1.171 510 Y CA 2.389 60.131 58.100 -0.596 0.000 1.123 510 Y CB -0.235 37.799 38.460 -0.710 0.000 0.963 510 Y HN 0.113 nan 8.280 nan 0.000 0.493 511 K N -0.439 119.704 120.400 -0.429 0.000 2.113 511 K HA -0.194 4.128 4.320 0.003 0.000 0.208 511 K C 2.187 178.555 176.600 -0.387 0.000 1.047 511 K CA 1.798 57.707 56.287 -0.630 0.000 0.928 511 K CB -0.409 31.411 32.500 -1.134 0.000 0.716 511 K HN 0.489 nan 8.250 nan 0.000 0.446 512 S N -0.072 115.421 115.700 -0.345 0.000 2.447 512 S HA -0.056 4.417 4.470 0.003 0.000 0.233 512 S C 1.835 176.345 174.600 -0.151 0.000 1.006 512 S CA 0.877 58.953 58.200 -0.207 0.000 0.957 512 S CB 0.074 63.178 63.200 -0.160 0.000 0.773 512 S HN 0.032 nan 8.310 nan 0.000 0.507 513 V N -1.349 118.449 119.914 -0.194 0.000 3.455 513 V HA 0.318 4.440 4.120 0.003 0.000 0.250 513 V C 0.239 176.303 176.094 -0.050 0.000 1.230 513 V CA -0.075 62.142 62.300 -0.138 0.000 1.105 513 V CB -0.167 31.539 31.823 -0.194 0.000 0.850 513 V HN 0.623 nan 8.190 nan 0.000 0.461 514 Y N 1.308 121.449 120.300 -0.265 0.000 2.369 514 Y HA 0.213 4.765 4.550 0.003 0.000 0.337 514 Y C 1.301 177.181 175.900 -0.033 0.000 0.961 514 Y CA -0.978 56.995 58.100 -0.211 0.000 1.186 514 Y CB 1.230 39.442 38.460 -0.414 0.000 1.139 514 Y HN 0.155 nan 8.280 nan 0.000 0.494 515 D N 3.476 123.880 120.400 0.007 0.000 2.263 515 D HA -0.253 4.389 4.640 0.003 0.000 0.193 515 D C 0.868 176.960 176.300 -0.346 0.000 1.013 515 D CA 1.816 55.734 54.000 -0.136 0.000 0.892 515 D CB 0.189 40.911 40.800 -0.130 0.000 0.909 515 D HN 0.636 nan 8.370 nan 0.000 0.449 516 R N -0.493 119.518 120.500 -0.816 0.000 2.633 516 R HA 0.099 4.441 4.340 0.003 0.000 0.348 516 R C 1.244 177.253 176.300 -0.485 0.000 1.100 516 R CA -0.398 55.271 56.100 -0.718 0.000 1.068 516 R CB -0.076 29.755 30.300 -0.781 0.000 1.351 516 R HN 0.280 nan 8.270 nan 0.000 0.575 517 W N 1.446 122.541 121.300 -0.342 0.000 2.304 517 W HA -0.180 4.482 4.660 0.003 0.000 0.315 517 W C 1.118 177.666 176.519 0.049 0.000 1.233 517 W CA 1.276 58.601 57.345 -0.033 0.000 1.261 517 W CB -0.305 29.140 29.460 -0.026 0.000 1.150 517 W HN 0.004 nan 8.180 nan 0.000 0.494 518 E N 0.917 120.555 120.200 -0.936 0.000 2.048 518 E HA -0.274 4.078 4.350 0.003 0.000 0.202 518 E C 2.147 178.606 176.600 -0.235 0.000 1.021 518 E CA 2.751 58.718 56.400 -0.722 0.000 0.825 518 E CB -0.796 28.387 29.700 -0.862 0.000 0.756 518 E HN 0.530 nan 8.360 nan 0.000 0.454 519 I N 0.449 120.888 120.570 -0.218 0.000 2.454 519 I HA -0.246 3.926 4.170 0.003 0.000 0.254 519 I C 2.281 178.400 176.117 0.002 0.000 1.156 519 I CA 0.797 62.035 61.300 -0.103 0.000 1.433 519 I CB -0.215 37.713 38.000 -0.120 0.000 1.082 519 I HN 0.053 nan 8.210 nan 0.000 0.432 520 I N -0.012 120.603 120.570 0.074 0.000 2.585 520 I HA -0.167 4.005 4.170 0.003 0.000 0.254 520 I C 2.359 178.589 176.117 0.189 0.000 1.129 520 I CA 0.788 62.193 61.300 0.174 0.000 1.455 520 I CB -0.142 38.053 38.000 0.325 0.000 1.111 520 I HN 0.096 nan 8.210 nan 0.000 0.433 521 L N 0.405 121.760 121.223 0.219 0.000 2.043 521 L HA -0.243 4.099 4.340 0.003 0.000 0.212 521 L C 2.689 179.654 176.870 0.159 0.000 1.075 521 L CA 1.370 56.346 54.840 0.228 0.000 0.752 521 L CB -0.508 41.717 42.059 0.277 0.000 0.891 521 L HN 0.289 nan 8.230 nan 0.000 0.432 522 E N -0.037 120.222 120.200 0.099 0.000 2.015 522 E HA -0.218 4.135 4.350 0.003 0.000 0.191 522 E C 2.279 178.920 176.600 0.069 0.000 0.991 522 E CA 0.980 57.421 56.400 0.068 0.000 0.802 522 E CB -0.532 29.183 29.700 0.026 0.000 0.759 522 E HN 0.423 nan 8.360 nan 0.000 0.447 523 L N 0.537 121.798 121.223 0.063 0.000 2.089 523 L HA -0.235 4.107 4.340 0.003 0.000 0.213 523 L C 2.660 179.575 176.870 0.075 0.000 1.079 523 L CA 1.059 55.935 54.840 0.060 0.000 0.758 523 L CB -0.217 41.876 42.059 0.057 0.000 0.891 523 L HN 0.239 nan 8.230 nan 0.000 0.433 524 M N -0.400 119.263 119.600 0.106 0.000 2.065 524 M HA -0.306 4.176 4.480 0.003 0.000 0.259 524 M C 2.227 178.583 176.300 0.093 0.000 1.069 524 M CA 2.026 57.398 55.300 0.120 0.000 1.110 524 M CB -0.181 32.531 32.600 0.186 0.000 1.328 524 M HN 0.155 nan 8.290 nan 0.000 0.405 525 K N -0.222 120.235 120.400 0.096 0.000 2.103 525 K HA -0.222 4.100 4.320 0.003 0.000 0.207 525 K C 1.524 178.153 176.600 0.049 0.000 1.048 525 K CA 1.905 58.235 56.287 0.071 0.000 0.930 525 K CB -0.319 32.226 32.500 0.076 0.000 0.716 525 K HN 0.403 nan 8.250 nan 0.000 0.444 526 D N 0.231 120.660 120.400 0.048 0.000 2.097 526 D HA -0.136 4.506 4.640 0.003 0.000 0.195 526 D C 1.628 177.947 176.300 0.031 0.000 0.989 526 D CA 0.967 54.989 54.000 0.036 0.000 0.827 526 D CB 0.223 41.043 40.800 0.033 0.000 0.966 526 D HN -0.079 nan 8.370 nan 0.000 0.456 527 V N 0.355 120.290 119.914 0.036 0.000 2.515 527 V HA -0.157 3.965 4.120 0.003 0.000 0.250 527 V C 2.180 178.286 176.094 0.020 0.000 1.058 527 V CA 1.624 63.941 62.300 0.029 0.000 1.064 527 V CB -0.547 31.296 31.823 0.033 0.000 0.675 527 V HN 0.234 nan 8.190 nan 0.000 0.461 528 E N -0.094 120.118 120.200 0.020 0.000 2.072 528 E HA -0.181 4.171 4.350 0.003 0.000 0.191 528 E C 2.531 179.134 176.600 0.005 0.000 0.985 528 E CA 0.976 57.379 56.400 0.005 0.000 0.801 528 E CB -0.152 29.549 29.700 0.001 0.000 0.750 528 E HN 0.446 nan 8.360 nan 0.000 0.452 529 R N 0.448 120.956 120.500 0.014 0.000 2.096 529 R HA -0.036 4.306 4.340 0.003 0.000 0.235 529 R C 2.042 178.351 176.300 0.015 0.000 1.127 529 R CA 0.936 57.044 56.100 0.014 0.000 0.968 529 R CB -0.048 30.263 30.300 0.018 0.000 0.861 529 R HN 0.009 nan 8.270 nan 0.000 0.440 530 R N -0.756 119.754 120.500 0.017 0.000 2.323 530 R HA 0.023 4.365 4.340 0.003 0.000 0.198 530 R C 1.305 177.615 176.300 0.016 0.000 0.988 530 R CA 0.736 56.847 56.100 0.018 0.000 1.041 530 R CB 0.359 30.670 30.300 0.019 0.000 0.926 530 R HN 0.177 nan 8.270 nan 0.000 0.476 531 A N -0.457 122.370 122.820 0.011 0.000 1.878 531 A HA 0.366 4.688 4.320 0.003 0.000 0.201 531 A C -0.160 177.426 177.584 0.004 0.000 1.684 531 A CA -0.164 51.878 52.037 0.008 0.000 1.113 531 A CB 0.616 19.617 19.000 0.001 0.000 1.131 531 A HN 0.148 nan 8.150 nan 0.000 0.472 532 R N 0.000 120.498 120.500 -0.003 0.000 2.786 532 R HA 0.000 4.342 4.340 0.003 0.000 0.208 532 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 532 R CB 0.000 30.304 30.300 0.006 0.000 0.687 532 R HN 0.000 nan 8.270 nan 0.000 0.535