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 1fp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELPRAFGLL LHPTSLPGPY GVGVLGQEAR DFLRFLKEAG GRYWQVLPLG DATA SEQUENCE PTGYGDSPYQ SFSAFAGNPY LIDLRPLAER GYVRLEDPGF PQGRVDYGLL DATA SEQUENCE YAWKWPALKE AFRGFKEKAS PEEREAFAAF REREAWWLED YALFMALKGA DATA SEQUENCE HGGLPWNRWP LPLRKREEKA LREAKSALAE EVAFHAFTQW LFFRQWGALK DATA SEQUENCE AEAEALGIRI IGDMPIFVAE DSAEVWAHPE WFHLDEEGRP TVVAGVPPDY DATA SEQUENCE FSETGQRWGN PLYRWDVLER EGFSFWIRRL EKALELFHLV RIDHFRGFEA DATA SEQUENCE YWEIPASCPT AVEGRWVKAP GEKLFQKIQE VFGEVPVLAE DLGVITPEVE DATA SEQUENCE ALRDRFGLPG MKVLQFAFDD GMENPFLPHN YPAHGRVVVY TGTHDNDTTL DATA SEQUENCE GWYRTATPHE KAFMARYLAD WGITFREEEE VPWALMHLGM KSVARLAVYP DATA SEQUENCE VQDVLALGSE ARMNYPGRPS GNWAWRLLPG ELSPEHGARL RAMAEATERL 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 2.038 122.254 120.200 0.026 0.000 2.346 2 E HA 0.524 4.871 4.350 -0.004 0.000 0.239 2 E C -1.563 175.067 176.600 0.050 0.000 0.943 2 E CA -0.087 56.334 56.400 0.034 0.000 0.751 2 E CB 1.595 31.317 29.700 0.037 0.000 1.241 2 E HN 0.545 nan 8.360 nan 0.000 0.423 3 L N 5.115 126.360 121.223 0.037 0.000 2.407 3 L HA 0.240 4.578 4.340 -0.004 0.000 0.261 3 L C -1.989 174.912 176.870 0.050 0.000 1.108 3 L CA -1.738 53.129 54.840 0.045 0.000 0.995 3 L CB 0.690 42.725 42.059 -0.041 0.000 1.349 3 L HN 0.026 nan 8.230 nan 0.000 0.423 4 P HA -0.147 nan 4.420 nan 0.000 0.259 4 P C -0.120 177.224 177.300 0.074 0.000 1.163 4 P CA 0.022 63.166 63.100 0.075 0.000 0.760 4 P CB 0.341 32.084 31.700 0.073 0.000 0.762 5 R N 2.630 123.161 120.500 0.051 0.000 2.486 5 R HA 0.203 4.540 4.340 -0.004 0.000 0.304 5 R C -0.137 176.201 176.300 0.063 0.000 0.913 5 R CA 0.761 56.890 56.100 0.048 0.000 1.124 5 R CB -0.428 29.907 30.300 0.058 0.000 0.891 5 R HN 0.691 nan 8.270 nan 0.000 0.410 6 A N 4.103 126.953 122.820 0.051 0.000 2.438 6 A HA 0.512 4.829 4.320 -0.004 0.000 0.301 6 A C -1.663 175.951 177.584 0.051 0.000 1.101 6 A CA -0.721 51.359 52.037 0.070 0.000 0.621 6 A CB 0.651 19.710 19.000 0.097 0.000 1.350 6 A HN 0.675 nan 8.150 nan 0.000 0.496 7 F N -0.864 119.064 119.950 -0.037 0.000 2.577 7 F HA 0.925 5.449 4.527 -0.005 0.000 0.318 7 F C 0.103 175.865 175.800 -0.063 0.000 1.065 7 F CA -0.304 57.599 58.000 -0.163 0.000 0.929 7 F CB 1.553 40.422 39.000 -0.218 0.000 1.237 7 F HN 1.134 nan 8.300 nan 0.000 0.468 8 G N 2.275 111.072 108.800 -0.007 0.000 2.733 8 G HA2 0.699 4.657 3.960 -0.004 0.000 0.288 8 G HA3 0.699 4.657 3.960 -0.004 0.000 0.288 8 G C -2.188 172.826 174.900 0.191 0.000 1.373 8 G CA -1.190 43.940 45.100 0.050 0.000 0.895 8 G HN 0.843 nan 8.290 nan 0.000 0.479 9 L N -0.297 121.112 121.223 0.310 0.000 2.341 9 L HA 0.553 4.890 4.340 -0.004 0.000 0.267 9 L C -1.110 176.078 176.870 0.530 0.000 1.009 9 L CA -1.005 54.096 54.840 0.433 0.000 0.819 9 L CB 2.348 44.741 42.059 0.556 0.000 1.323 9 L HN 0.363 nan 8.230 nan 0.000 0.425 10 L N 3.797 125.301 121.223 0.468 0.000 2.283 10 L HA 0.527 4.864 4.340 -0.004 0.000 0.281 10 L C -1.194 175.968 176.870 0.487 0.000 1.033 10 L CA -0.179 54.923 54.840 0.438 0.000 0.848 10 L CB 1.037 43.312 42.059 0.360 0.000 1.226 10 L HN 0.436 nan 8.230 nan 0.000 0.429 11 L N 4.847 126.438 121.223 0.613 0.000 2.529 11 L HA 0.403 4.741 4.340 -0.004 0.000 0.260 11 L C -0.930 176.279 176.870 0.566 0.000 0.997 11 L CA -0.439 54.712 54.840 0.519 0.000 0.885 11 L CB 0.676 42.840 42.059 0.175 0.000 1.185 11 L HN 0.630 nan 8.230 nan 0.000 0.442 12 H N 6.000 125.275 119.070 0.341 0.000 2.964 12 H HA 0.217 4.770 4.556 -0.004 0.000 0.328 12 H C -1.820 173.677 175.328 0.281 0.000 1.030 12 H CA -0.981 55.232 56.048 0.274 0.000 1.445 12 H CB 1.117 31.033 29.762 0.257 0.000 1.449 12 H HN 0.438 nan 8.280 nan 0.000 0.581 13 P HA -0.280 nan 4.420 nan 0.000 0.219 13 P C 1.385 178.624 177.300 -0.102 0.000 1.153 13 P CA 2.821 65.897 63.100 -0.039 0.000 0.865 13 P CB 0.015 31.687 31.700 -0.046 0.000 0.788 14 T N -4.708 109.742 114.554 -0.173 0.000 2.833 14 T HA -0.100 4.248 4.350 -0.004 0.000 0.269 14 T C 1.744 176.433 174.700 -0.018 0.000 1.054 14 T CA 1.610 63.711 62.100 0.001 0.000 1.135 14 T CB -1.239 67.763 68.868 0.224 0.000 0.869 14 T HN -0.018 nan 8.240 nan 0.000 0.466 15 S N 1.004 116.716 115.700 0.020 0.000 2.607 15 S HA 0.324 4.791 4.470 -0.004 0.000 0.224 15 S C 0.583 175.005 174.600 -0.296 0.000 0.969 15 S CA -0.174 57.930 58.200 -0.160 0.000 0.927 15 S CB -0.615 62.593 63.200 0.013 0.000 0.772 15 S HN 0.470 nan 8.310 nan 0.000 0.533 16 L N 3.645 124.746 121.223 -0.204 0.000 2.380 16 L HA 0.238 4.576 4.340 -0.004 0.000 0.273 16 L C -2.046 174.681 176.870 -0.237 0.000 1.138 16 L CA -2.013 52.685 54.840 -0.236 0.000 0.832 16 L CB 0.340 42.301 42.059 -0.163 0.000 1.124 16 L HN -0.039 nan 8.230 nan 0.000 0.454 17 P HA 0.210 nan 4.420 nan 0.000 0.276 17 P C -0.482 176.708 177.300 -0.183 0.000 1.243 17 P CA -0.000 62.970 63.100 -0.216 0.000 0.768 17 P CB 1.260 32.840 31.700 -0.200 0.000 0.856 18 G N 3.743 112.432 108.800 -0.185 0.000 2.702 18 G HA2 0.461 4.418 3.960 -0.004 0.000 0.296 18 G HA3 0.461 4.418 3.960 -0.004 0.000 0.296 18 G C -3.287 171.475 174.900 -0.229 0.000 1.463 18 G CA -1.019 43.967 45.100 -0.191 0.000 0.890 18 G HN 0.304 nan 8.290 nan 0.000 0.534 19 P HA 0.212 nan 4.420 nan 0.000 0.271 19 P C -0.539 176.479 177.300 -0.470 0.000 1.216 19 P CA 0.329 63.162 63.100 -0.444 0.000 0.776 19 P CB 0.310 31.618 31.700 -0.654 0.000 0.881 20 Y N 0.178 120.289 120.300 -0.315 0.000 4.783 20 Y HA -0.179 4.369 4.550 -0.005 0.000 0.253 20 Y C 1.359 176.440 175.900 -1.365 0.000 1.072 20 Y CA -0.233 57.445 58.100 -0.703 0.000 2.131 20 Y CB -2.148 36.093 38.460 -0.364 0.000 1.577 20 Y HN 0.739 nan 8.280 nan 0.000 0.711 21 G N -0.047 108.341 108.800 -0.686 0.000 2.153 21 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.252 21 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.252 21 G C -0.345 174.348 174.900 -0.344 0.000 0.994 21 G CA 0.528 45.320 45.100 -0.513 0.000 0.698 21 G HN 1.135 nan 8.290 nan 0.000 0.521 22 V N -1.652 118.085 119.914 -0.295 0.000 3.278 22 V HA 0.758 4.876 4.120 -0.004 0.000 0.288 22 V C 0.397 176.396 176.094 -0.157 0.000 1.514 22 V CA 0.181 62.352 62.300 -0.215 0.000 1.051 22 V CB 1.783 33.468 31.823 -0.230 0.000 1.163 22 V HN 1.356 nan 8.190 nan 0.000 0.458 23 G N 1.503 110.230 108.800 -0.122 0.000 2.395 23 G HA2 0.630 4.588 3.960 -0.004 0.000 0.283 23 G HA3 0.630 4.588 3.960 -0.004 0.000 0.283 23 G C -0.547 174.324 174.900 -0.050 0.000 1.178 23 G CA 0.256 45.296 45.100 -0.099 0.000 0.837 23 G HN 1.596 nan 8.290 nan 0.000 0.518 24 V N 0.468 120.357 119.914 -0.042 0.000 3.102 24 V HA 0.505 4.622 4.120 -0.004 0.000 0.312 24 V C 0.783 176.873 176.094 -0.007 0.000 1.135 24 V CA -1.114 61.179 62.300 -0.012 0.000 1.022 24 V CB 1.741 33.553 31.823 -0.019 0.000 1.056 24 V HN 0.632 nan 8.190 nan 0.000 0.436 25 L N 1.899 123.117 121.223 -0.008 0.000 2.821 25 L HA 0.253 4.590 4.340 -0.004 0.000 0.254 25 L C 1.448 178.281 176.870 -0.061 0.000 1.151 25 L CA 0.746 55.578 54.840 -0.013 0.000 0.937 25 L CB -1.433 40.585 42.059 -0.069 0.000 1.141 25 L HN 0.983 nan 8.230 nan 0.000 0.425 26 G N 0.085 108.848 108.800 -0.061 0.000 2.588 26 G HA2 0.078 4.036 3.960 -0.004 0.000 0.278 26 G HA3 0.078 4.036 3.960 -0.004 0.000 0.278 26 G C 0.892 175.744 174.900 -0.080 0.000 1.307 26 G CA -0.260 44.795 45.100 -0.074 0.000 1.016 26 G HN 0.450 nan 8.290 nan 0.000 0.503 27 Q N -0.848 118.904 119.800 -0.080 0.000 2.181 27 Q HA -0.153 4.184 4.340 -0.004 0.000 0.205 27 Q C 1.783 177.737 176.000 -0.078 0.000 0.980 27 Q CA 1.822 57.578 55.803 -0.078 0.000 0.862 27 Q CB -0.235 28.462 28.738 -0.069 0.000 0.905 27 Q HN 0.633 nan 8.270 nan 0.000 0.429 28 E N 1.489 121.639 120.200 -0.083 0.000 2.267 28 E HA -0.158 4.189 4.350 -0.004 0.000 0.197 28 E C 1.867 178.419 176.600 -0.080 0.000 0.998 28 E CA 1.357 57.706 56.400 -0.085 0.000 0.830 28 E CB -0.215 29.420 29.700 -0.108 0.000 0.751 28 E HN 0.549 nan 8.360 nan 0.000 0.491 29 A N 0.665 123.429 122.820 -0.093 0.000 1.930 29 A HA -0.066 4.252 4.320 -0.004 0.000 0.215 29 A C 1.960 179.464 177.584 -0.133 0.000 1.176 29 A CA 0.883 52.844 52.037 -0.126 0.000 0.632 29 A CB -0.103 18.835 19.000 -0.104 0.000 0.819 29 A HN 0.057 nan 8.150 nan 0.000 0.445 30 R N -0.006 120.428 120.500 -0.111 0.000 2.148 30 R HA -0.076 4.261 4.340 -0.004 0.000 0.227 30 R C 1.267 177.521 176.300 -0.076 0.000 1.103 30 R CA 1.269 57.304 56.100 -0.109 0.000 0.983 30 R CB -0.250 29.994 30.300 -0.093 0.000 0.874 30 R HN 0.515 nan 8.270 nan 0.000 0.451 31 D N 0.252 120.627 120.400 -0.043 0.000 2.117 31 D HA -0.165 4.472 4.640 -0.004 0.000 0.198 31 D C 1.602 177.931 176.300 0.049 0.000 0.982 31 D CA 1.022 55.019 54.000 -0.005 0.000 0.828 31 D CB -0.155 40.640 40.800 -0.009 0.000 0.967 31 D HN 0.080 nan 8.370 nan 0.000 0.464 32 F N 1.891 121.757 119.950 -0.140 0.000 2.102 32 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 32 F C 2.251 177.984 175.800 -0.112 0.000 1.105 32 F CA 0.968 58.889 58.000 -0.133 0.000 1.239 32 F CB -0.473 38.351 39.000 -0.293 0.000 0.991 32 F HN -0.143 nan 8.300 nan 0.000 0.474 33 L N -0.237 120.843 121.223 -0.238 0.000 2.127 33 L HA -0.226 4.111 4.340 -0.004 0.000 0.211 33 L C 2.610 179.344 176.870 -0.226 0.000 1.089 33 L CA 1.341 55.992 54.840 -0.315 0.000 0.757 33 L CB -0.572 41.340 42.059 -0.244 0.000 0.899 33 L HN 0.115 nan 8.230 nan 0.000 0.434 34 R N -1.050 119.371 120.500 -0.131 0.000 2.090 34 R HA -0.138 4.199 4.340 -0.004 0.000 0.228 34 R C 2.248 178.501 176.300 -0.078 0.000 1.110 34 R CA 1.284 57.331 56.100 -0.089 0.000 0.973 34 R CB -0.349 29.927 30.300 -0.040 0.000 0.869 34 R HN 0.193 nan 8.270 nan 0.000 0.440 35 F N 1.663 121.494 119.950 -0.199 0.000 2.051 35 F HA -0.233 4.291 4.527 -0.004 0.000 0.296 35 F C 2.039 177.699 175.800 -0.232 0.000 1.122 35 F CA 1.289 59.183 58.000 -0.176 0.000 1.201 35 F CB -0.579 38.324 39.000 -0.161 0.000 0.978 35 F HN -0.101 nan 8.300 nan 0.000 0.472 36 L N 1.383 122.368 121.223 -0.397 0.000 1.976 36 L HA -0.287 4.050 4.340 -0.004 0.000 0.223 36 L C 2.549 179.204 176.870 -0.359 0.000 1.081 36 L CA 2.744 57.312 54.840 -0.454 0.000 0.784 36 L CB -1.231 40.521 42.059 -0.512 0.000 0.896 36 L HN 0.287 nan 8.230 nan 0.000 0.438 37 K N -0.196 120.027 120.400 -0.294 0.000 2.015 37 K HA -0.239 4.078 4.320 -0.004 0.000 0.216 37 K C 1.949 178.429 176.600 -0.200 0.000 1.052 37 K CA 2.127 58.277 56.287 -0.228 0.000 0.937 37 K CB -0.624 31.767 32.500 -0.181 0.000 0.719 37 K HN 0.454 nan 8.250 nan 0.000 0.446 38 E N 0.209 120.282 120.200 -0.212 0.000 2.033 38 E HA -0.188 4.159 4.350 -0.004 0.000 0.199 38 E C 1.934 178.415 176.600 -0.197 0.000 1.011 38 E CA 1.652 57.942 56.400 -0.182 0.000 0.815 38 E CB -0.734 28.861 29.700 -0.175 0.000 0.755 38 E HN 0.487 nan 8.360 nan 0.000 0.451 39 A N -0.044 122.569 122.820 -0.344 0.000 2.259 39 A HA 0.076 4.393 4.320 -0.004 0.000 0.212 39 A C 1.688 179.342 177.584 0.116 0.000 1.178 39 A CA 1.469 53.375 52.037 -0.217 0.000 0.734 39 A CB -0.696 18.035 19.000 -0.448 0.000 0.774 39 A HN 0.377 nan 8.150 nan 0.000 0.481 40 G N -2.269 106.534 108.800 0.005 0.000 2.159 40 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.256 40 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.256 40 G C 0.680 175.414 174.900 -0.277 0.000 0.977 40 G CA 0.307 45.419 45.100 0.019 0.000 0.652 40 G HN 1.525 nan 8.290 nan 0.000 0.531 41 G N -0.714 107.824 108.800 -0.437 0.000 2.378 41 G HA2 0.484 4.441 3.960 -0.004 0.000 0.255 41 G HA3 0.484 4.441 3.960 -0.004 0.000 0.255 41 G C 0.687 175.236 174.900 -0.585 0.000 1.270 41 G CA -0.105 44.403 45.100 -0.987 0.000 0.876 41 G HN 0.388 nan 8.290 nan 0.000 0.521 42 R N 0.939 121.093 120.500 -0.577 0.000 2.335 42 R HA 0.150 4.487 4.340 -0.004 0.000 0.210 42 R C -0.553 175.400 176.300 -0.578 0.000 0.892 42 R CA 0.221 56.028 56.100 -0.488 0.000 1.048 42 R CB 0.498 30.513 30.300 -0.476 0.000 1.067 42 R HN 0.617 nan 8.270 nan 0.000 0.524 43 Y N -1.348 118.814 120.300 -0.230 0.000 2.499 43 Y HA 0.323 4.871 4.550 -0.004 0.000 0.347 43 Y C -0.805 175.163 175.900 0.113 0.000 0.987 43 Y CA -1.307 56.753 58.100 -0.067 0.000 1.044 43 Y CB 1.483 39.895 38.460 -0.079 0.000 1.245 43 Y HN -0.047 nan 8.280 nan 0.000 0.461 44 W N 4.509 125.905 121.300 0.161 0.000 2.715 44 W HA 0.539 5.196 4.660 -0.004 0.000 0.331 44 W C -1.629 175.053 176.519 0.270 0.000 1.031 44 W CA -1.309 56.167 57.345 0.219 0.000 1.237 44 W CB 1.530 31.120 29.460 0.216 0.000 1.378 44 W HN 0.541 nan 8.180 nan 0.000 0.454 45 Q N 5.096 125.006 119.800 0.183 0.000 2.293 45 Q HA 0.648 4.986 4.340 -0.004 0.000 0.261 45 Q C -0.788 175.132 176.000 -0.134 0.000 0.960 45 Q CA -0.576 55.219 55.803 -0.013 0.000 0.882 45 Q CB 1.841 30.664 28.738 0.142 0.000 1.275 45 Q HN 0.510 nan 8.270 nan 0.000 0.445 46 V N 1.102 120.873 119.914 -0.238 0.000 3.155 46 V HA 0.636 4.753 4.120 -0.004 0.000 0.313 46 V C -0.545 175.484 176.094 -0.109 0.000 1.162 46 V CA -1.080 61.161 62.300 -0.098 0.000 1.048 46 V CB 1.441 33.160 31.823 -0.173 0.000 1.092 46 V HN 0.777 nan 8.190 nan 0.000 0.447 47 L N 0.140 121.332 121.223 -0.052 0.000 2.472 47 L HA 0.568 4.905 4.340 -0.004 0.000 0.256 47 L C -2.268 174.367 176.870 -0.392 0.000 1.111 47 L CA -2.019 52.599 54.840 -0.371 0.000 0.800 47 L CB 0.781 42.455 42.059 -0.642 0.000 1.286 47 L HN 0.405 nan 8.230 nan 0.000 0.479 48 P HA 0.006 nan 4.420 nan 0.000 0.265 48 P C -0.243 176.873 177.300 -0.307 0.000 1.193 48 P CA 0.414 63.211 63.100 -0.505 0.000 0.765 48 P CB 0.307 31.578 31.700 -0.716 0.000 0.823 49 L N 2.212 123.296 121.223 -0.231 0.000 2.912 49 L HA 0.318 4.655 4.340 -0.004 0.000 0.240 49 L C 1.264 177.907 176.870 -0.378 0.000 1.262 49 L CA -0.256 54.464 54.840 -0.201 0.000 1.058 49 L CB -0.245 41.685 42.059 -0.215 0.000 1.383 49 L HN 0.447 nan 8.230 nan 0.000 0.512 50 G N 0.540 109.140 108.800 -0.333 0.000 2.502 50 G HA2 0.437 4.394 3.960 -0.004 0.000 0.305 50 G HA3 0.437 4.394 3.960 -0.004 0.000 0.305 50 G C -2.569 172.201 174.900 -0.217 0.000 1.190 50 G CA -1.149 43.755 45.100 -0.327 0.000 0.933 50 G HN -0.095 nan 8.290 nan 0.000 0.503 51 P HA 0.150 nan 4.420 nan 0.000 0.269 51 P C -0.173 177.135 177.300 0.013 0.000 1.209 51 P CA 0.228 63.374 63.100 0.077 0.000 0.776 51 P CB 0.873 32.804 31.700 0.385 0.000 0.876 52 T N -0.523 114.055 114.554 0.040 0.000 2.824 52 T HA 0.664 5.011 4.350 -0.004 0.000 0.282 52 T C 0.429 175.091 174.700 -0.064 0.000 0.993 52 T CA -0.733 61.307 62.100 -0.100 0.000 0.967 52 T CB 1.699 70.561 68.868 -0.011 0.000 0.960 52 T HN 0.447 nan 8.240 nan 0.000 0.441 53 G N 0.988 109.540 108.800 -0.413 0.000 2.641 53 G HA2 0.446 4.403 3.960 -0.004 0.000 0.239 53 G HA3 0.446 4.403 3.960 -0.004 0.000 0.239 53 G C -0.695 174.209 174.900 0.007 0.000 1.402 53 G CA -1.006 43.992 45.100 -0.170 0.000 1.046 53 G HN 0.808 nan 8.290 nan 0.000 0.565 54 Y N 0.284 120.567 120.300 -0.028 0.000 2.788 54 Y HA 0.291 4.838 4.550 -0.004 0.000 0.341 54 Y C 1.480 177.361 175.900 -0.031 0.000 1.258 54 Y CA 1.503 59.592 58.100 -0.019 0.000 1.503 54 Y CB 0.589 39.050 38.460 0.001 0.000 1.325 54 Y HN 1.247 nan 8.280 nan 0.000 0.614 55 G N 2.767 111.030 108.800 -0.895 0.000 2.358 55 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.224 55 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.224 55 G C 0.279 174.996 174.900 -0.305 0.000 1.073 55 G CA 0.141 44.853 45.100 -0.646 0.000 0.635 55 G HN 0.983 nan 8.290 nan 0.000 0.509 56 D N -0.098 120.119 120.400 -0.306 0.000 2.870 56 D HA -0.150 4.487 4.640 -0.004 0.000 0.228 56 D C 0.304 176.315 176.300 -0.482 0.000 1.147 56 D CA 1.618 55.361 54.000 -0.428 0.000 0.757 56 D CB -1.706 38.399 40.800 -1.158 0.000 1.091 56 D HN 1.012 nan 8.370 nan 0.000 0.429 57 S N 0.907 116.337 115.700 -0.449 0.000 2.457 57 S HA 0.392 4.859 4.470 -0.004 0.000 0.289 57 S C -1.277 172.923 174.600 -0.667 0.000 1.163 57 S CA -1.354 56.338 58.200 -0.847 0.000 1.078 57 S CB 1.661 64.762 63.200 -0.166 0.000 0.987 57 S HN -0.110 nan 8.310 nan 0.000 0.482 58 P HA -0.016 nan 4.420 nan 0.000 0.239 58 P C -0.024 176.896 177.300 -0.635 0.000 1.184 58 P CA 0.676 63.391 63.100 -0.643 0.000 0.760 58 P CB -0.122 31.117 31.700 -0.769 0.000 0.884 59 Y N -0.287 119.754 120.300 -0.431 0.000 2.458 59 Y HA 0.227 4.774 4.550 -0.005 0.000 0.254 59 Y C 1.678 177.471 175.900 -0.177 0.000 1.120 59 Y CA 0.211 58.162 58.100 -0.250 0.000 1.282 59 Y CB 0.143 38.499 38.460 -0.174 0.000 1.109 59 Y HN -0.009 nan 8.280 nan 0.000 0.526 60 Q N 0.242 119.986 119.800 -0.094 0.000 2.490 60 Q HA 0.218 4.555 4.340 -0.004 0.000 0.397 60 Q C 0.011 175.885 176.000 -0.209 0.000 0.937 60 Q CA -0.254 55.488 55.803 -0.102 0.000 1.108 60 Q CB 1.137 29.827 28.738 -0.081 0.000 1.336 60 Q HN 0.089 nan 8.270 nan 0.000 0.410 61 S N -0.602 114.975 115.700 -0.204 0.000 2.593 61 S HA 0.245 4.712 4.470 -0.004 0.000 0.269 61 S C 0.638 175.174 174.600 -0.108 0.000 1.334 61 S CA -0.376 57.693 58.200 -0.218 0.000 1.015 61 S CB 0.450 63.537 63.200 -0.187 0.000 0.912 61 S HN 0.478 nan 8.310 nan 0.000 0.541 62 F N 1.473 121.474 119.950 0.085 0.000 2.558 62 F HA 0.169 4.694 4.527 -0.004 0.000 0.298 62 F C 1.527 177.347 175.800 0.034 0.000 1.119 62 F CA 0.090 58.195 58.000 0.175 0.000 1.451 62 F CB 0.356 39.633 39.000 0.462 0.000 1.091 62 F HN 0.436 nan 8.300 nan 0.000 0.563 63 S N -1.384 114.412 115.700 0.161 0.000 2.556 63 S HA 0.648 5.115 4.470 -0.004 0.000 0.271 63 S C 0.232 174.762 174.600 -0.115 0.000 1.135 63 S CA -0.265 57.962 58.200 0.044 0.000 0.858 63 S CB 1.650 64.841 63.200 -0.015 0.000 1.114 63 S HN 0.016 nan 8.310 nan 0.000 0.468 64 A N 2.154 124.876 122.820 -0.164 0.000 2.195 64 A HA 0.395 4.713 4.320 -0.004 0.000 0.210 64 A C 0.569 177.658 177.584 -0.826 0.000 1.165 64 A CA 0.397 52.145 52.037 -0.483 0.000 0.806 64 A CB -0.387 18.283 19.000 -0.549 0.000 0.847 64 A HN 0.717 nan 8.150 nan 0.000 0.482 65 F N -0.976 118.760 119.950 -0.356 0.000 2.747 65 F HA 0.454 4.978 4.527 -0.005 0.000 0.305 65 F C 1.395 176.609 175.800 -0.976 0.000 1.065 65 F CA -0.083 57.462 58.000 -0.759 0.000 1.230 65 F CB -0.027 38.216 39.000 -1.263 0.000 1.027 65 F HN 0.096 nan 8.300 nan 0.000 0.607 66 A N 1.144 123.619 122.820 -0.574 0.000 2.445 66 A HA 0.527 4.844 4.320 -0.004 0.000 0.242 66 A C 0.698 178.085 177.584 -0.328 0.000 1.075 66 A CA 0.385 52.185 52.037 -0.394 0.000 0.777 66 A CB -0.373 18.098 19.000 -0.883 0.000 1.013 66 A HN 0.283 nan 8.150 nan 0.000 0.493 67 G N 0.624 109.275 108.800 -0.249 0.000 2.451 67 G HA2 0.396 4.353 3.960 -0.004 0.000 0.303 67 G HA3 0.396 4.353 3.960 -0.004 0.000 0.303 67 G C -0.072 174.240 174.900 -0.979 0.000 1.166 67 G CA -0.616 43.740 45.100 -1.240 0.000 0.884 67 G HN 0.751 nan 8.290 nan 0.000 0.514 68 N N 1.295 119.378 118.700 -1.029 0.000 2.420 68 N HA 0.185 4.922 4.740 -0.004 0.000 0.262 68 N C -1.527 173.877 175.510 -0.176 0.000 1.144 68 N CA -1.837 50.996 53.050 -0.362 0.000 0.952 68 N CB 1.863 40.283 38.487 -0.113 0.000 1.081 68 N HN -0.025 nan 8.380 nan 0.000 0.480 69 P HA -0.127 nan 4.420 nan 0.000 0.215 69 P C 0.892 178.173 177.300 -0.032 0.000 1.153 69 P CA 1.317 64.327 63.100 -0.150 0.000 0.853 69 P CB -0.013 31.418 31.700 -0.448 0.000 0.788 70 Y N -0.588 119.673 120.300 -0.066 0.000 2.132 70 Y HA -0.224 4.323 4.550 -0.005 0.000 0.280 70 Y C 1.981 177.893 175.900 0.020 0.000 1.193 70 Y CA 0.295 58.383 58.100 -0.020 0.000 1.157 70 Y CB -0.901 37.606 38.460 0.077 0.000 0.966 70 Y HN -0.097 nan 8.280 nan 0.000 0.511 71 L N 0.310 121.687 121.223 0.257 0.000 2.622 71 L HA -0.047 4.291 4.340 -0.004 0.000 0.233 71 L C 0.500 177.445 176.870 0.125 0.000 1.156 71 L CA 0.123 55.078 54.840 0.192 0.000 0.866 71 L CB -0.449 41.774 42.059 0.274 0.000 0.980 71 L HN 0.180 nan 8.230 nan 0.000 0.448 72 I N 0.228 120.869 120.570 0.117 0.000 2.634 72 I HA -0.036 4.131 4.170 -0.004 0.000 0.284 72 I C 0.415 176.531 176.117 -0.002 0.000 1.124 72 I CA -0.042 61.272 61.300 0.023 0.000 1.417 72 I CB 0.579 38.569 38.000 -0.017 0.000 1.396 72 I HN -0.059 nan 8.210 nan 0.000 0.571 73 D N 6.185 126.560 120.400 -0.042 0.000 2.365 73 D HA 0.183 4.821 4.640 -0.004 0.000 0.237 73 D C 0.763 177.060 176.300 -0.004 0.000 1.190 73 D CA -0.015 53.970 54.000 -0.025 0.000 0.867 73 D CB 0.897 41.663 40.800 -0.057 0.000 1.050 73 D HN 0.378 nan 8.370 nan 0.000 0.491 74 L N 4.180 125.436 121.223 0.055 0.000 2.072 74 L HA -0.123 4.214 4.340 -0.004 0.000 0.205 74 L C 2.664 179.595 176.870 0.102 0.000 1.079 74 L CA 0.554 55.445 54.840 0.085 0.000 0.752 74 L CB -0.380 41.753 42.059 0.124 0.000 0.906 74 L HN 0.445 nan 8.230 nan 0.000 0.436 75 R N 0.289 120.859 120.500 0.117 0.000 2.133 75 R HA -0.196 4.142 4.340 -0.004 0.000 0.247 75 R C -0.748 175.570 176.300 0.031 0.000 1.151 75 R CA 1.422 57.577 56.100 0.091 0.000 0.971 75 R CB -2.499 27.831 30.300 0.050 0.000 0.866 75 R HN 0.337 nan 8.270 nan 0.000 0.447 76 P HA -0.058 nan 4.420 nan 0.000 0.225 76 P C 1.192 178.469 177.300 -0.038 0.000 1.148 76 P CA 1.061 64.143 63.100 -0.030 0.000 0.779 76 P CB -0.019 31.653 31.700 -0.047 0.000 0.780 77 L N -1.887 119.350 121.223 0.024 0.000 2.298 77 L HA 0.129 4.466 4.340 -0.004 0.000 0.209 77 L C 2.293 179.148 176.870 -0.025 0.000 1.084 77 L CA 0.820 55.713 54.840 0.089 0.000 0.816 77 L CB -0.881 41.374 42.059 0.328 0.000 0.967 77 L HN -0.108 nan 8.230 nan 0.000 0.460 78 A N -0.035 122.807 122.820 0.037 0.000 2.119 78 A HA -0.107 4.210 4.320 -0.004 0.000 0.217 78 A C 1.892 179.459 177.584 -0.029 0.000 1.153 78 A CA 0.904 52.966 52.037 0.041 0.000 0.692 78 A CB -0.267 18.793 19.000 0.100 0.000 0.799 78 A HN 0.400 nan 8.150 nan 0.000 0.458 79 E N -0.748 119.409 120.200 -0.072 0.000 2.502 79 E HA 0.041 4.389 4.350 -0.004 0.000 0.194 79 E C 0.838 177.341 176.600 -0.162 0.000 1.062 79 E CA 0.142 56.491 56.400 -0.085 0.000 0.867 79 E CB 0.131 29.794 29.700 -0.062 0.000 0.888 79 E HN 0.497 nan 8.360 nan 0.000 0.510 80 R N -0.565 119.739 120.500 -0.327 0.000 2.600 80 R HA 0.173 4.510 4.340 -0.004 0.000 0.392 80 R C 0.350 176.387 176.300 -0.438 0.000 1.032 80 R CA 0.199 55.998 56.100 -0.501 0.000 1.139 80 R CB 1.272 30.974 30.300 -0.997 0.000 1.400 80 R HN 0.100 nan 8.270 nan 0.000 0.566 81 G N 1.043 109.732 108.800 -0.186 0.000 2.338 81 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.296 81 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.296 81 G C 0.185 175.206 174.900 0.201 0.000 1.040 81 G CA 0.385 45.488 45.100 0.005 0.000 1.004 81 G HN 0.534 nan 8.290 nan 0.000 0.509 82 Y N -1.861 118.488 120.300 0.081 0.000 2.464 82 Y HA 0.450 4.998 4.550 -0.005 0.000 0.288 82 Y C 1.418 177.361 175.900 0.072 0.000 1.133 82 Y CA 0.400 58.558 58.100 0.097 0.000 1.223 82 Y CB 1.061 39.623 38.460 0.170 0.000 1.187 82 Y HN 0.441 nan 8.280 nan 0.000 0.539 83 V N 0.787 120.841 119.914 0.235 0.000 2.891 83 V HA 0.397 4.515 4.120 -0.004 0.000 0.304 83 V C -1.357 174.793 176.094 0.094 0.000 1.171 83 V CA -1.026 61.351 62.300 0.129 0.000 0.943 83 V CB 2.136 34.021 31.823 0.103 0.000 1.037 83 V HN 0.186 nan 8.190 nan 0.000 0.427 84 R N 5.851 126.393 120.500 0.069 0.000 2.216 84 R HA 0.546 4.883 4.340 -0.004 0.000 0.332 84 R C -1.011 175.339 176.300 0.083 0.000 1.056 84 R CA -0.432 55.715 56.100 0.079 0.000 0.901 84 R CB 0.553 30.896 30.300 0.071 0.000 1.039 84 R HN 0.779 nan 8.270 nan 0.000 0.456 85 L N 5.026 126.323 121.223 0.123 0.000 2.315 85 L HA 0.209 4.546 4.340 -0.004 0.000 0.283 85 L C 0.298 177.266 176.870 0.162 0.000 1.089 85 L CA -0.288 54.637 54.840 0.141 0.000 0.833 85 L CB 1.111 43.295 42.059 0.209 0.000 1.170 85 L HN 0.719 nan 8.230 nan 0.000 0.442 86 E N 1.850 122.233 120.200 0.304 0.000 3.884 86 E HA 0.364 4.712 4.350 -0.004 0.000 0.434 86 E C -0.459 176.106 176.600 -0.058 0.000 0.672 86 E CA -0.522 56.000 56.400 0.204 0.000 2.669 86 E CB 0.536 30.417 29.700 0.303 0.000 2.107 86 E HN 0.452 nan 8.360 nan 0.000 0.613 87 D N -0.734 119.568 120.400 -0.164 0.000 2.369 87 D HA 0.067 4.705 4.640 -0.004 0.000 0.185 87 D C -2.343 173.792 176.300 -0.275 0.000 1.253 87 D CA -0.604 53.191 54.000 -0.343 0.000 1.107 87 D CB 0.394 41.169 40.800 -0.042 0.000 1.588 87 D HN 0.036 nan 8.370 nan 0.000 0.561 88 P HA 0.155 nan 4.420 nan 0.000 0.234 88 P C 0.530 177.610 177.300 -0.368 0.000 1.162 88 P CA 1.228 64.087 63.100 -0.402 0.000 0.759 88 P CB 0.029 31.410 31.700 -0.532 0.000 0.813 89 G N -0.917 107.710 108.800 -0.289 0.000 2.851 89 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.272 89 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.272 89 G C -0.357 174.428 174.900 -0.192 0.000 1.100 89 G CA -0.956 44.055 45.100 -0.149 0.000 1.197 89 G HN 0.078 nan 8.290 nan 0.000 0.561 90 F N 1.833 121.700 119.950 -0.138 0.000 2.418 90 F HA 0.486 5.011 4.527 -0.004 0.000 0.341 90 F C -0.206 175.551 175.800 -0.071 0.000 1.120 90 F CA -1.608 56.326 58.000 -0.110 0.000 1.232 90 F CB 0.523 39.445 39.000 -0.130 0.000 1.175 90 F HN 0.222 nan 8.300 nan 0.000 0.569 91 P HA 0.064 nan 4.420 nan 0.000 0.274 91 P C -1.166 176.159 177.300 0.041 0.000 1.246 91 P CA -0.494 62.640 63.100 0.057 0.000 0.795 91 P CB 0.705 32.434 31.700 0.049 0.000 1.006 92 Q N -0.196 119.611 119.800 0.011 0.000 2.243 92 Q HA 0.359 4.696 4.340 -0.004 0.000 0.252 92 Q C 1.093 177.065 176.000 -0.047 0.000 0.909 92 Q CA 0.168 55.956 55.803 -0.025 0.000 0.922 92 Q CB 0.804 29.528 28.738 -0.023 0.000 1.215 92 Q HN 0.890 nan 8.270 nan 0.000 0.427 93 G N 2.722 111.451 108.800 -0.118 0.000 2.305 93 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.287 93 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.287 93 G C -0.085 174.717 174.900 -0.164 0.000 1.036 93 G CA 0.993 45.967 45.100 -0.211 0.000 0.887 93 G HN 0.709 nan 8.290 nan 0.000 0.505 94 R N -2.176 118.270 120.500 -0.089 0.000 2.808 94 R HA 0.474 4.811 4.340 -0.004 0.000 0.254 94 R C -0.915 175.399 176.300 0.024 0.000 1.145 94 R CA -1.039 55.067 56.100 0.009 0.000 1.066 94 R CB 0.610 30.957 30.300 0.079 0.000 1.268 94 R HN 0.270 nan 8.270 nan 0.000 0.447 95 V N 2.383 122.318 119.914 0.034 0.000 2.686 95 V HA 0.152 4.269 4.120 -0.004 0.000 0.295 95 V C 0.017 176.135 176.094 0.040 0.000 1.055 95 V CA 0.168 62.426 62.300 -0.069 0.000 1.050 95 V CB 1.307 32.947 31.823 -0.305 0.000 0.984 95 V HN 0.775 nan 8.190 nan 0.000 0.482 96 D N 2.492 122.914 120.400 0.036 0.000 2.456 96 D HA 0.257 4.894 4.640 -0.004 0.000 0.287 96 D C 0.485 176.881 176.300 0.160 0.000 1.186 96 D CA -0.436 53.658 54.000 0.157 0.000 0.916 96 D CB 0.313 41.203 40.800 0.151 0.000 1.029 96 D HN 0.462 nan 8.370 nan 0.000 0.498 97 Y N 1.030 121.430 120.300 0.166 0.000 2.384 97 Y HA -0.053 4.495 4.550 -0.005 0.000 0.289 97 Y C 2.387 178.456 175.900 0.282 0.000 1.152 97 Y CA 1.345 59.545 58.100 0.165 0.000 1.258 97 Y CB -0.093 38.499 38.460 0.219 0.000 0.979 97 Y HN 0.436 nan 8.280 nan 0.000 0.549 98 G N -0.315 108.724 108.800 0.397 0.000 2.414 98 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.215 98 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.215 98 G C 1.596 176.706 174.900 0.351 0.000 1.188 98 G CA 0.873 46.188 45.100 0.357 0.000 0.783 98 G HN 0.292 nan 8.290 nan 0.000 0.537 99 L N 0.014 121.375 121.223 0.230 0.000 1.976 99 L HA 0.053 4.391 4.340 -0.004 0.000 0.209 99 L C 2.666 179.748 176.870 0.353 0.000 1.071 99 L CA 1.476 56.398 54.840 0.136 0.000 0.746 99 L CB -0.701 41.246 42.059 -0.186 0.000 0.890 99 L HN 0.205 nan 8.230 nan 0.000 0.432 100 L N -1.407 120.088 121.223 0.453 0.000 2.051 100 L HA -0.319 4.018 4.340 -0.004 0.000 0.214 100 L C 2.385 179.543 176.870 0.479 0.000 1.076 100 L CA 2.094 57.207 54.840 0.456 0.000 0.758 100 L CB -1.001 41.037 42.059 -0.034 0.000 0.890 100 L HN 0.485 nan 8.230 nan 0.000 0.433 101 Y N 0.079 120.642 120.300 0.438 0.000 2.128 101 Y HA -0.215 4.332 4.550 -0.004 0.000 0.284 101 Y C 2.310 178.614 175.900 0.674 0.000 1.154 101 Y CA 1.869 60.426 58.100 0.762 0.000 1.149 101 Y CB -0.650 38.208 38.460 0.665 0.000 0.976 101 Y HN 0.239 nan 8.280 nan 0.000 0.505 102 A N -1.670 121.394 122.820 0.406 0.000 2.119 102 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 102 A C 1.847 179.607 177.584 0.293 0.000 1.152 102 A CA 1.147 53.322 52.037 0.230 0.000 0.708 102 A CB -1.059 18.092 19.000 0.253 0.000 0.805 102 A HN 0.790 nan 8.150 nan 0.000 0.460 103 W N 0.105 121.525 121.300 0.200 0.000 2.846 103 W HA 0.180 4.838 4.660 -0.005 0.000 0.273 103 W C 1.979 178.608 176.519 0.183 0.000 1.081 103 W CA 1.123 58.579 57.345 0.184 0.000 1.692 103 W CB -0.088 29.530 29.460 0.264 0.000 1.106 103 W HN 0.109 nan 8.180 nan 0.000 0.577 104 K N 0.201 120.773 120.400 0.288 0.000 1.988 104 K HA -0.277 4.040 4.320 -0.004 0.000 0.221 104 K C 1.808 178.365 176.600 -0.072 0.000 1.053 104 K CA 3.060 59.334 56.287 -0.022 0.000 0.959 104 K CB -1.342 31.253 32.500 0.160 0.000 0.728 104 K HN 0.265 nan 8.250 nan 0.000 0.447 105 W N 0.175 121.558 121.300 0.138 0.000 2.277 105 W HA -0.218 4.439 4.660 -0.005 0.000 0.327 105 W C -0.610 175.898 176.519 -0.020 0.000 1.284 105 W CA 1.717 59.125 57.345 0.105 0.000 1.277 105 W CB -1.454 28.012 29.460 0.009 0.000 1.141 105 W HN 0.345 nan 8.180 nan 0.000 0.482 106 P HA -0.186 nan 4.420 nan 0.000 0.214 106 P C 1.453 178.689 177.300 -0.107 0.000 1.163 106 P CA 2.924 66.010 63.100 -0.023 0.000 0.883 106 P CB -0.475 31.198 31.700 -0.044 0.000 0.788 107 A N -1.352 121.294 122.820 -0.290 0.000 2.186 107 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 107 A C 2.067 179.562 177.584 -0.147 0.000 1.159 107 A CA 1.302 53.106 52.037 -0.390 0.000 0.680 107 A CB -1.514 16.906 19.000 -0.968 0.000 0.787 107 A HN 0.142 nan 8.150 nan 0.000 0.467 108 L N -1.429 119.793 121.223 -0.002 0.000 2.130 108 L HA -0.016 4.321 4.340 -0.004 0.000 0.200 108 L C 2.248 179.346 176.870 0.378 0.000 1.075 108 L CA 0.950 55.926 54.840 0.227 0.000 0.768 108 L CB -0.337 41.913 42.059 0.318 0.000 0.933 108 L HN 0.213 nan 8.230 nan 0.000 0.451 109 K N -0.073 120.399 120.400 0.119 0.000 2.442 109 K HA -0.219 4.098 4.320 -0.004 0.000 0.198 109 K C 1.754 178.364 176.600 0.017 0.000 1.044 109 K CA 0.956 57.116 56.287 -0.211 0.000 0.948 109 K CB 0.063 32.265 32.500 -0.496 0.000 0.762 109 K HN 0.165 nan 8.250 nan 0.000 0.472 110 E N 1.012 121.239 120.200 0.046 0.000 2.042 110 E HA -0.030 4.318 4.350 -0.004 0.000 0.189 110 E C 1.854 178.507 176.600 0.088 0.000 0.974 110 E CA 1.132 57.550 56.400 0.031 0.000 0.806 110 E CB -0.109 29.587 29.700 -0.007 0.000 0.769 110 E HN 0.206 nan 8.360 nan 0.000 0.451 111 A N 0.338 123.263 122.820 0.175 0.000 1.940 111 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 111 A C 2.172 179.845 177.584 0.148 0.000 1.176 111 A CA 1.565 53.755 52.037 0.256 0.000 0.631 111 A CB -1.005 18.222 19.000 0.378 0.000 0.814 111 A HN 0.470 nan 8.150 nan 0.000 0.446 112 F N 0.833 120.784 119.950 0.003 0.000 2.069 112 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 112 F C 2.307 177.930 175.800 -0.296 0.000 1.113 112 F CA 2.009 59.741 58.000 -0.447 0.000 1.214 112 F CB -0.521 38.446 39.000 -0.055 0.000 0.978 112 F HN 0.143 nan 8.300 nan 0.000 0.474 113 R N -0.249 120.070 120.500 -0.302 0.000 2.120 113 R HA -0.063 4.274 4.340 -0.004 0.000 0.234 113 R C 2.454 178.585 176.300 -0.282 0.000 1.123 113 R CA 1.058 56.939 56.100 -0.364 0.000 0.975 113 R CB -1.090 29.112 30.300 -0.163 0.000 0.866 113 R HN 0.481 nan 8.270 nan 0.000 0.446 114 G N -0.387 108.310 108.800 -0.170 0.000 2.598 114 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.215 114 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.215 114 G C 0.977 175.691 174.900 -0.311 0.000 1.131 114 G CA -0.024 45.022 45.100 -0.090 0.000 0.785 114 G HN 0.223 nan 8.290 nan 0.000 0.539 115 F N 1.292 120.819 119.950 -0.705 0.000 2.138 115 F HA 0.244 4.768 4.527 -0.004 0.000 0.283 115 F C 2.484 177.956 175.800 -0.547 0.000 1.100 115 F CA 1.004 58.468 58.000 -0.894 0.000 1.189 115 F CB -0.185 38.227 39.000 -0.980 0.000 1.060 115 F HN -0.070 nan 8.300 nan 0.000 0.492 116 K N 0.381 120.420 120.400 -0.600 0.000 2.304 116 K HA -0.270 4.047 4.320 -0.004 0.000 0.204 116 K C 1.897 178.250 176.600 -0.412 0.000 1.044 116 K CA 1.792 57.763 56.287 -0.526 0.000 0.932 116 K CB -0.312 31.894 32.500 -0.490 0.000 0.735 116 K HN 0.562 nan 8.250 nan 0.000 0.468 117 E N 1.339 121.325 120.200 -0.357 0.000 2.033 117 E HA -0.076 4.271 4.350 -0.004 0.000 0.194 117 E C 1.100 177.585 176.600 -0.192 0.000 0.960 117 E CA 0.530 56.797 56.400 -0.222 0.000 0.842 117 E CB 0.247 29.857 29.700 -0.149 0.000 0.816 117 E HN 0.087 nan 8.360 nan 0.000 0.468 118 K N 0.701 121.022 120.400 -0.132 0.000 2.487 118 K HA 0.209 4.526 4.320 -0.004 0.000 0.192 118 K C 0.302 176.884 176.600 -0.030 0.000 1.027 118 K CA -0.004 56.274 56.287 -0.014 0.000 1.054 118 K CB 0.572 33.165 32.500 0.154 0.000 0.824 118 K HN 0.095 nan 8.250 nan 0.000 0.510 119 A N 1.854 124.476 122.820 -0.330 0.000 2.406 119 A HA 0.202 4.519 4.320 -0.004 0.000 0.243 119 A C 0.393 177.848 177.584 -0.214 0.000 1.082 119 A CA -0.340 51.417 52.037 -0.466 0.000 0.786 119 A CB 0.334 18.335 19.000 -1.665 0.000 1.029 119 A HN 0.270 nan 8.150 nan 0.000 0.495 120 S N 0.820 116.493 115.700 -0.045 0.000 2.549 120 S HA 0.558 5.025 4.470 -0.004 0.000 0.297 120 S C -2.420 172.206 174.600 0.044 0.000 1.115 120 S CA -1.386 56.826 58.200 0.020 0.000 1.059 120 S CB 1.532 64.786 63.200 0.089 0.000 1.046 120 S HN 0.355 nan 8.310 nan 0.000 0.506 121 P HA -0.053 nan 4.420 nan 0.000 0.231 121 P C 0.807 178.163 177.300 0.094 0.000 1.154 121 P CA 0.909 64.037 63.100 0.047 0.000 0.762 121 P CB 0.123 31.840 31.700 0.028 0.000 0.790 122 E N -0.204 120.074 120.200 0.130 0.000 2.216 122 E HA -0.071 4.276 4.350 -0.004 0.000 0.192 122 E C 1.583 178.342 176.600 0.265 0.000 0.973 122 E CA 0.913 57.415 56.400 0.170 0.000 0.851 122 E CB -0.158 29.635 29.700 0.156 0.000 0.804 122 E HN 0.225 nan 8.360 nan 0.000 0.477 123 E N -0.420 119.983 120.200 0.338 0.000 2.216 123 E HA 0.077 4.424 4.350 -0.004 0.000 0.192 123 E C 2.045 178.982 176.600 0.562 0.000 0.973 123 E CA 0.126 56.879 56.400 0.589 0.000 0.851 123 E CB 0.152 30.318 29.700 0.777 0.000 0.804 123 E HN 0.083 nan 8.360 nan 0.000 0.477 124 R N 0.821 121.538 120.500 0.361 0.000 2.073 124 R HA -0.099 4.238 4.340 -0.004 0.000 0.229 124 R C 2.137 178.537 176.300 0.166 0.000 1.120 124 R CA 1.148 57.426 56.100 0.297 0.000 0.967 124 R CB -0.022 30.326 30.300 0.080 0.000 0.862 124 R HN -0.003 nan 8.270 nan 0.000 0.436 125 E N 0.974 121.246 120.200 0.120 0.000 2.076 125 E HA -0.038 4.309 4.350 -0.004 0.000 0.190 125 E C 1.824 178.453 176.600 0.049 0.000 0.979 125 E CA 1.322 57.759 56.400 0.061 0.000 0.807 125 E CB -0.111 29.631 29.700 0.070 0.000 0.761 125 E HN 0.275 nan 8.360 nan 0.000 0.454 126 A N 0.418 123.314 122.820 0.127 0.000 1.883 126 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 126 A C 2.202 179.744 177.584 -0.069 0.000 1.186 126 A CA 1.644 53.790 52.037 0.182 0.000 0.624 126 A CB -1.057 18.206 19.000 0.439 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.444 127 F N 1.257 120.742 119.950 -0.774 0.000 2.102 127 F HA -0.062 4.463 4.527 -0.005 0.000 0.298 127 F C 2.472 177.963 175.800 -0.514 0.000 1.105 127 F CA 1.018 58.091 58.000 -1.544 0.000 1.239 127 F CB -0.906 37.154 39.000 -1.567 0.000 0.991 127 F HN 0.246 nan 8.300 nan 0.000 0.474 128 A N 0.626 123.163 122.820 -0.472 0.000 1.940 128 A HA -0.035 4.282 4.320 -0.004 0.000 0.219 128 A C 2.497 179.926 177.584 -0.258 0.000 1.176 128 A CA 2.012 53.793 52.037 -0.426 0.000 0.631 128 A CB -1.583 17.289 19.000 -0.214 0.000 0.814 128 A HN 0.548 nan 8.150 nan 0.000 0.446 129 A N -0.841 121.905 122.820 -0.123 0.000 1.858 129 A HA -0.100 4.217 4.320 -0.004 0.000 0.216 129 A C 2.049 179.626 177.584 -0.011 0.000 1.190 129 A CA 1.670 53.691 52.037 -0.027 0.000 0.617 129 A CB -0.881 18.158 19.000 0.065 0.000 0.827 129 A HN 0.855 nan 8.150 nan 0.000 0.443 130 F N 1.035 120.925 119.950 -0.101 0.000 2.192 130 F HA -0.230 4.294 4.527 -0.005 0.000 0.301 130 F C 2.268 177.984 175.800 -0.141 0.000 1.079 130 F CA 1.962 59.952 58.000 -0.018 0.000 1.303 130 F CB -0.132 38.940 39.000 0.121 0.000 1.024 130 F HN 0.157 nan 8.300 nan 0.000 0.494 131 R N -0.025 120.281 120.500 -0.323 0.000 2.073 131 R HA -0.124 4.213 4.340 -0.004 0.000 0.229 131 R C 2.253 178.318 176.300 -0.392 0.000 1.120 131 R CA 1.472 57.300 56.100 -0.453 0.000 0.967 131 R CB -0.617 29.424 30.300 -0.433 0.000 0.862 131 R HN 0.426 nan 8.270 nan 0.000 0.436 132 E N 1.013 121.057 120.200 -0.260 0.000 2.072 132 E HA -0.176 4.171 4.350 -0.004 0.000 0.190 132 E C 2.162 178.674 176.600 -0.146 0.000 0.982 132 E CA 0.759 57.055 56.400 -0.173 0.000 0.803 132 E CB 0.158 29.796 29.700 -0.105 0.000 0.755 132 E HN 0.147 nan 8.360 nan 0.000 0.453 133 R N 0.480 120.893 120.500 -0.144 0.000 2.062 133 R HA -0.099 4.238 4.340 -0.004 0.000 0.231 133 R C 1.235 177.482 176.300 -0.088 0.000 1.136 133 R CA 1.435 57.504 56.100 -0.053 0.000 0.948 133 R CB 0.084 30.386 30.300 0.003 0.000 0.845 133 R HN 0.021 nan 8.270 nan 0.000 0.430 134 E N 0.625 120.561 120.200 -0.439 0.000 2.365 134 E HA 0.031 4.378 4.350 -0.004 0.000 0.188 134 E C 1.133 177.087 176.600 -1.076 0.000 1.102 134 E CA 0.413 56.372 56.400 -0.735 0.000 0.927 134 E CB 0.467 29.537 29.700 -1.050 0.000 1.073 134 E HN 0.411 nan 8.360 nan 0.000 0.467 135 A N 2.362 124.840 122.820 -0.570 0.000 1.859 135 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 135 A C 2.007 179.332 177.584 -0.431 0.000 1.209 135 A CA 1.888 53.666 52.037 -0.432 0.000 0.639 135 A CB -1.397 17.511 19.000 -0.154 0.000 0.835 135 A HN 0.587 nan 8.150 nan 0.000 0.450 136 W N 0.456 121.635 121.300 -0.202 0.000 2.277 136 W HA -0.300 4.357 4.660 -0.004 0.000 0.327 136 W C 2.293 178.757 176.519 -0.091 0.000 1.284 136 W CA 1.926 59.206 57.345 -0.109 0.000 1.277 136 W CB -1.954 27.481 29.460 -0.041 0.000 1.141 136 W HN 0.788 nan 8.180 nan 0.000 0.482 137 W N 0.992 121.809 121.300 -0.804 0.000 2.525 137 W HA 0.113 4.771 4.660 -0.004 0.000 0.288 137 W C 2.124 178.438 176.519 -0.342 0.000 1.200 137 W CA 0.593 57.559 57.345 -0.632 0.000 1.349 137 W CB -1.570 27.121 29.460 -1.282 0.000 1.102 137 W HN -0.085 nan 8.180 nan 0.000 0.558 138 L N 2.042 122.215 121.223 -1.750 0.000 1.971 138 L HA -0.213 4.124 4.340 -0.004 0.000 0.215 138 L C 2.663 179.234 176.870 -0.500 0.000 1.072 138 L CA 2.763 56.742 54.840 -1.434 0.000 0.758 138 L CB -1.156 39.985 42.059 -1.530 0.000 0.889 138 L HN 0.003 nan 8.230 nan 0.000 0.433 139 E N -0.547 119.407 120.200 -0.411 0.000 2.068 139 E HA -0.313 4.034 4.350 -0.004 0.000 0.207 139 E C 1.865 178.425 176.600 -0.068 0.000 1.032 139 E CA 1.899 58.181 56.400 -0.197 0.000 0.839 139 E CB -0.242 29.353 29.700 -0.175 0.000 0.758 139 E HN 0.585 nan 8.360 nan 0.000 0.457 140 D N -0.533 119.838 120.400 -0.048 0.000 2.116 140 D HA -0.197 4.440 4.640 -0.004 0.000 0.193 140 D C 1.691 178.167 176.300 0.292 0.000 0.998 140 D CA 1.098 55.135 54.000 0.062 0.000 0.836 140 D CB -0.555 40.244 40.800 -0.002 0.000 0.951 140 D HN 0.219 nan 8.370 nan 0.000 0.449 141 Y N 1.643 122.024 120.300 0.136 0.000 2.049 141 Y HA -0.237 4.311 4.550 -0.004 0.000 0.277 141 Y C 2.350 178.365 175.900 0.191 0.000 1.143 141 Y CA 1.946 60.182 58.100 0.226 0.000 1.115 141 Y CB -0.867 37.729 38.460 0.227 0.000 0.975 141 Y HN -0.035 nan 8.280 nan 0.000 0.487 142 A N 0.104 122.884 122.820 -0.066 0.000 1.927 142 A HA -0.261 4.056 4.320 -0.004 0.000 0.220 142 A C 2.240 179.775 177.584 -0.081 0.000 1.185 142 A CA 2.161 54.130 52.037 -0.114 0.000 0.639 142 A CB -1.345 17.669 19.000 0.023 0.000 0.820 142 A HN 0.577 nan 8.150 nan 0.000 0.451 143 L N -1.869 119.378 121.223 0.041 0.000 2.072 143 L HA 0.015 4.352 4.340 -0.004 0.000 0.205 143 L C 2.157 179.047 176.870 0.032 0.000 1.079 143 L CA 2.032 56.928 54.840 0.094 0.000 0.752 143 L CB -0.885 41.321 42.059 0.244 0.000 0.906 143 L HN 0.434 nan 8.230 nan 0.000 0.436 144 F N -0.340 119.645 119.950 0.058 0.000 2.065 144 F HA -0.304 4.220 4.527 -0.004 0.000 0.298 144 F C 2.281 177.885 175.800 -0.326 0.000 1.112 144 F CA 2.060 59.985 58.000 -0.126 0.000 1.212 144 F CB -0.256 38.817 39.000 0.122 0.000 0.975 144 F HN 0.059 nan 8.300 nan 0.000 0.476 145 M N 0.510 119.779 119.600 -0.551 0.000 2.086 145 M HA -0.120 4.358 4.480 -0.004 0.000 0.261 145 M C 2.606 178.540 176.300 -0.609 0.000 1.067 145 M CA 1.705 56.488 55.300 -0.861 0.000 1.116 145 M CB -2.035 29.684 32.600 -1.469 0.000 1.348 145 M HN 0.342 nan 8.290 nan 0.000 0.407 146 A N 0.464 123.068 122.820 -0.360 0.000 1.917 146 A HA -0.175 4.142 4.320 -0.004 0.000 0.219 146 A C 2.332 179.749 177.584 -0.279 0.000 1.182 146 A CA 1.600 53.577 52.037 -0.100 0.000 0.633 146 A CB -0.993 18.002 19.000 -0.009 0.000 0.819 146 A HN 0.478 nan 8.150 nan 0.000 0.448 147 L N -0.903 120.017 121.223 -0.505 0.000 2.044 147 L HA -0.165 4.173 4.340 -0.004 0.000 0.205 147 L C 2.623 178.988 176.870 -0.841 0.000 1.075 147 L CA 1.813 56.161 54.840 -0.820 0.000 0.747 147 L CB -0.450 40.739 42.059 -1.449 0.000 0.903 147 L HN 0.533 nan 8.230 nan 0.000 0.435 148 K N 0.384 120.359 120.400 -0.708 0.000 2.074 148 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 148 K C 1.965 178.434 176.600 -0.219 0.000 1.048 148 K CA 1.803 57.926 56.287 -0.274 0.000 0.926 148 K CB -0.402 31.732 32.500 -0.610 0.000 0.713 148 K HN 0.304 nan 8.250 nan 0.000 0.444 149 G N 0.151 108.788 108.800 -0.271 0.000 2.404 149 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.215 149 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.215 149 G C 1.644 176.462 174.900 -0.137 0.000 1.174 149 G CA 0.770 45.769 45.100 -0.169 0.000 0.780 149 G HN 0.457 nan 8.290 nan 0.000 0.537 150 A N 0.312 123.032 122.820 -0.166 0.000 1.986 150 A HA -0.104 4.213 4.320 -0.004 0.000 0.220 150 A C 1.648 179.087 177.584 -0.241 0.000 1.171 150 A CA 1.561 53.489 52.037 -0.182 0.000 0.640 150 A CB -0.541 18.348 19.000 -0.185 0.000 0.811 150 A HN 0.459 nan 8.150 nan 0.000 0.451 151 H N -0.882 118.028 119.070 -0.267 0.000 2.638 151 H HA 0.423 4.977 4.556 -0.004 0.000 0.293 151 H C 1.245 176.539 175.328 -0.056 0.000 1.316 151 H CA -0.068 55.880 56.048 -0.168 0.000 1.099 151 H CB -0.634 28.995 29.762 -0.222 0.000 1.515 151 H HN 0.496 nan 8.280 nan 0.000 0.505 152 G N 0.719 109.507 108.800 -0.019 0.000 2.395 152 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.300 152 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.300 152 G C 1.145 176.063 174.900 0.029 0.000 0.998 152 G CA 0.563 45.662 45.100 -0.001 0.000 1.046 152 G HN 1.024 nan 8.290 nan 0.000 0.513 153 G N -1.622 107.190 108.800 0.020 0.000 2.356 153 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.296 153 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.296 153 G C 0.388 175.319 174.900 0.051 0.000 1.022 153 G CA 0.667 45.778 45.100 0.018 0.000 0.961 153 G HN 1.245 nan 8.290 nan 0.000 0.510 154 L N 0.883 122.176 121.223 0.117 0.000 2.360 154 L HA 0.476 4.813 4.340 -0.004 0.000 0.271 154 L C -1.305 175.526 176.870 -0.065 0.000 1.057 154 L CA -2.451 52.431 54.840 0.070 0.000 0.803 154 L CB 1.492 43.635 42.059 0.139 0.000 1.207 154 L HN 0.001 nan 8.230 nan 0.000 0.445 155 P HA -0.102 nan 4.420 nan 0.000 0.269 155 P C 0.475 177.178 177.300 -0.995 0.000 1.209 155 P CA -0.180 62.682 63.100 -0.397 0.000 0.776 155 P CB 0.422 31.924 31.700 -0.329 0.000 0.876 156 W N 5.521 126.018 121.300 -1.339 0.000 2.318 156 W HA -0.249 4.408 4.660 -0.005 0.000 0.313 156 W C 0.647 176.397 176.519 -1.283 0.000 1.221 156 W CA 1.669 57.540 57.345 -2.457 0.000 1.266 156 W CB -2.371 26.081 29.460 -1.680 0.000 1.150 156 W HN 0.332 nan 8.180 nan 0.000 0.496 157 N N 0.902 118.478 118.700 -1.873 0.000 2.617 157 N HA -0.092 4.645 4.740 -0.004 0.000 0.198 157 N C 1.237 176.318 175.510 -0.715 0.000 1.317 157 N CA 0.761 52.916 53.050 -1.491 0.000 0.892 157 N CB -0.525 36.944 38.487 -1.696 0.000 1.041 157 N HN 0.342 nan 8.380 nan 0.000 0.450 158 R N -1.826 118.314 120.500 -0.600 0.000 2.544 158 R HA 0.142 4.480 4.340 -0.004 0.000 0.303 158 R C -0.253 175.998 176.300 -0.081 0.000 0.939 158 R CA -0.537 55.388 56.100 -0.292 0.000 1.102 158 R CB 0.232 30.382 30.300 -0.250 0.000 1.440 158 R HN 0.138 nan 8.270 nan 0.000 0.532 159 W N 2.621 123.806 121.300 -0.193 0.000 2.034 159 W HA 0.206 4.863 4.660 -0.004 0.000 0.357 159 W C -1.999 174.460 176.519 -0.101 0.000 1.326 159 W CA -2.559 54.649 57.345 -0.228 0.000 1.318 159 W CB -0.999 28.200 29.460 -0.436 0.000 1.193 159 W HN -0.224 nan 8.180 nan 0.000 0.620 160 P HA -0.049 nan 4.420 nan 0.000 0.265 160 P C 1.265 178.653 177.300 0.147 0.000 1.187 160 P CA 0.411 63.595 63.100 0.140 0.000 0.766 160 P CB 0.461 32.241 31.700 0.133 0.000 0.820 161 L N 4.991 126.281 121.223 0.112 0.000 2.021 161 L HA -0.214 4.124 4.340 -0.004 0.000 0.215 161 L C -0.544 176.413 176.870 0.145 0.000 1.074 161 L CA 2.356 57.268 54.840 0.120 0.000 0.760 161 L CB -2.163 39.943 42.059 0.079 0.000 0.889 161 L HN 0.445 nan 8.230 nan 0.000 0.433 162 P HA -0.226 nan 4.420 nan 0.000 0.218 162 P C 1.881 179.275 177.300 0.156 0.000 1.154 162 P CA 1.663 64.827 63.100 0.107 0.000 0.872 162 P CB 0.054 31.801 31.700 0.078 0.000 0.790 163 L N -1.953 119.387 121.223 0.195 0.000 2.127 163 L HA -0.010 4.327 4.340 -0.004 0.000 0.203 163 L C 2.799 180.007 176.870 0.563 0.000 1.080 163 L CA 0.891 55.910 54.840 0.299 0.000 0.768 163 L CB -0.573 41.572 42.059 0.143 0.000 0.924 163 L HN -0.153 nan 8.230 nan 0.000 0.444 164 R N 1.286 122.086 120.500 0.500 0.000 2.097 164 R HA -0.189 4.149 4.340 -0.004 0.000 0.236 164 R C 1.764 178.427 176.300 0.604 0.000 1.135 164 R CA 1.684 58.160 56.100 0.627 0.000 0.934 164 R CB -0.045 30.461 30.300 0.343 0.000 0.846 164 R HN 0.232 nan 8.270 nan 0.000 0.431 165 K N 0.758 121.364 120.400 0.342 0.000 2.569 165 K HA 0.033 4.351 4.320 -0.004 0.000 0.193 165 K C -0.420 176.249 176.600 0.114 0.000 1.026 165 K CA 0.091 56.501 56.287 0.205 0.000 1.093 165 K CB -0.005 32.573 32.500 0.129 0.000 0.849 165 K HN 0.211 nan 8.250 nan 0.000 0.509 166 R N 1.944 122.555 120.500 0.186 0.000 2.728 166 R HA -0.187 4.151 4.340 -0.004 0.000 0.283 166 R C -0.987 175.312 176.300 -0.001 0.000 0.956 166 R CA 0.547 56.672 56.100 0.042 0.000 0.785 166 R CB -1.445 28.694 30.300 -0.269 0.000 2.035 166 R HN 0.412 nan 8.270 nan 0.000 0.510 167 E N 1.328 121.556 120.200 0.046 0.000 2.283 167 E HA 0.082 4.430 4.350 -0.004 0.000 0.271 167 E C 0.684 177.284 176.600 0.001 0.000 1.031 167 E CA -0.714 55.697 56.400 0.018 0.000 0.868 167 E CB 0.965 30.687 29.700 0.036 0.000 1.094 167 E HN 0.327 nan 8.360 nan 0.000 0.401 168 E N 1.893 122.085 120.200 -0.013 0.000 2.013 168 E HA -0.252 4.096 4.350 -0.004 0.000 0.202 168 E C 1.627 178.222 176.600 -0.008 0.000 1.018 168 E CA 1.554 57.942 56.400 -0.020 0.000 0.834 168 E CB 0.024 29.711 29.700 -0.021 0.000 0.770 168 E HN 0.352 nan 8.360 nan 0.000 0.459 169 K N 0.476 120.875 120.400 -0.002 0.000 2.020 169 K HA -0.205 4.112 4.320 -0.004 0.000 0.212 169 K C 2.283 178.888 176.600 0.009 0.000 1.050 169 K CA 1.260 57.547 56.287 0.001 0.000 0.929 169 K CB -0.345 32.157 32.500 0.003 0.000 0.714 169 K HN 0.098 nan 8.250 nan 0.000 0.443 170 A N 1.399 124.232 122.820 0.021 0.000 1.884 170 A HA -0.216 4.101 4.320 -0.004 0.000 0.219 170 A C 2.090 179.696 177.584 0.036 0.000 1.197 170 A CA 1.724 53.781 52.037 0.034 0.000 0.637 170 A CB -0.701 18.335 19.000 0.061 0.000 0.827 170 A HN 0.164 nan 8.150 nan 0.000 0.450 171 L N -0.823 120.425 121.223 0.042 0.000 2.275 171 L HA -0.061 4.276 4.340 -0.004 0.000 0.215 171 L C 2.598 179.477 176.870 0.014 0.000 1.119 171 L CA 1.556 56.422 54.840 0.044 0.000 0.790 171 L CB -0.572 41.496 42.059 0.015 0.000 0.919 171 L HN 0.350 nan 8.230 nan 0.000 0.443 172 R N -0.804 119.697 120.500 0.001 0.000 2.057 172 R HA -0.034 4.303 4.340 -0.004 0.000 0.224 172 R C 2.088 178.384 176.300 -0.007 0.000 1.136 172 R CA 1.025 57.121 56.100 -0.008 0.000 0.968 172 R CB -0.213 30.080 30.300 -0.012 0.000 0.863 172 R HN 0.391 nan 8.270 nan 0.000 0.433 173 E N 0.904 121.101 120.200 -0.005 0.000 2.077 173 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 173 E C 2.024 178.616 176.600 -0.014 0.000 0.989 173 E CA 1.230 57.624 56.400 -0.009 0.000 0.800 173 E CB -0.137 29.558 29.700 -0.007 0.000 0.746 173 E HN 0.332 nan 8.360 nan 0.000 0.452 174 A N 1.969 124.782 122.820 -0.012 0.000 1.877 174 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 174 A C 2.115 179.682 177.584 -0.027 0.000 1.186 174 A CA 1.613 53.634 52.037 -0.027 0.000 0.620 174 A CB -0.404 18.576 19.000 -0.033 0.000 0.822 174 A HN 0.073 nan 8.150 nan 0.000 0.443 175 K N -0.374 120.019 120.400 -0.011 0.000 2.057 175 K HA -0.151 4.166 4.320 -0.004 0.000 0.207 175 K C 2.350 178.945 176.600 -0.008 0.000 1.049 175 K CA 1.623 57.906 56.287 -0.007 0.000 0.931 175 K CB -0.242 32.256 32.500 -0.003 0.000 0.714 175 K HN 0.425 nan 8.250 nan 0.000 0.440 176 S N -0.200 115.494 115.700 -0.011 0.000 2.382 176 S HA -0.105 4.362 4.470 -0.004 0.000 0.228 176 S C 1.885 176.478 174.600 -0.012 0.000 1.027 176 S CA 1.230 59.424 58.200 -0.010 0.000 0.991 176 S CB -0.215 62.977 63.200 -0.012 0.000 0.823 176 S HN 0.470 nan 8.310 nan 0.000 0.469 177 A N 0.557 123.365 122.820 -0.020 0.000 1.968 177 A HA 0.274 4.592 4.320 -0.004 0.000 0.217 177 A C 1.721 179.289 177.584 -0.027 0.000 1.169 177 A CA 0.843 52.863 52.037 -0.027 0.000 0.638 177 A CB -0.289 18.687 19.000 -0.039 0.000 0.812 177 A HN 0.571 nan 8.150 nan 0.000 0.446 178 L N -1.132 120.077 121.223 -0.023 0.000 2.910 178 L HA 0.258 4.595 4.340 -0.004 0.000 0.252 178 L C 2.220 179.098 176.870 0.013 0.000 1.195 178 L CA 0.279 55.109 54.840 -0.016 0.000 1.003 178 L CB 0.006 42.045 42.059 -0.034 0.000 1.328 178 L HN 0.322 nan 8.230 nan 0.000 0.540 179 A N 0.598 123.428 122.820 0.017 0.000 2.023 179 A HA -0.297 4.020 4.320 -0.004 0.000 0.223 179 A C 2.187 179.817 177.584 0.076 0.000 1.180 179 A CA 2.282 54.341 52.037 0.036 0.000 0.659 179 A CB -0.204 18.813 19.000 0.028 0.000 0.817 179 A HN 0.405 nan 8.150 nan 0.000 0.466 180 E N -0.800 119.450 120.200 0.084 0.000 2.086 180 E HA -0.028 4.319 4.350 -0.004 0.000 0.190 180 E C 1.944 178.615 176.600 0.117 0.000 0.975 180 E CA 1.085 57.578 56.400 0.155 0.000 0.813 180 E CB -0.162 29.619 29.700 0.135 0.000 0.768 180 E HN 0.567 nan 8.360 nan 0.000 0.457 181 E N -0.651 119.582 120.200 0.055 0.000 2.204 181 E HA -0.077 4.270 4.350 -0.004 0.000 0.194 181 E C 1.869 178.530 176.600 0.101 0.000 0.989 181 E CA 0.476 56.901 56.400 0.041 0.000 0.824 181 E CB 0.006 29.721 29.700 0.023 0.000 0.756 181 E HN 0.090 nan 8.360 nan 0.000 0.477 182 V N 0.478 120.445 119.914 0.090 0.000 2.323 182 V HA -0.185 3.932 4.120 -0.004 0.000 0.244 182 V C 2.219 178.363 176.094 0.084 0.000 1.041 182 V CA 1.642 63.999 62.300 0.095 0.000 1.025 182 V CB -0.857 30.997 31.823 0.053 0.000 0.656 182 V HN 0.315 nan 8.190 nan 0.000 0.451 183 A N -0.348 122.523 122.820 0.085 0.000 2.024 183 A HA -0.235 4.082 4.320 -0.004 0.000 0.220 183 A C 2.058 179.546 177.584 -0.160 0.000 1.164 183 A CA 1.996 54.116 52.037 0.138 0.000 0.643 183 A CB -0.648 18.561 19.000 0.348 0.000 0.806 183 A HN 0.537 nan 8.150 nan 0.000 0.451 184 F N 0.519 120.109 119.950 -0.600 0.000 2.022 184 F HA -0.140 4.384 4.527 -0.004 0.000 0.293 184 F C 2.438 178.065 175.800 -0.288 0.000 1.142 184 F CA 2.005 59.475 58.000 -0.883 0.000 1.177 184 F CB -0.785 37.794 39.000 -0.702 0.000 0.982 184 F HN 0.374 nan 8.300 nan 0.000 0.473 185 H N 0.261 119.118 119.070 -0.355 0.000 2.426 185 H HA -0.119 4.435 4.556 -0.004 0.000 0.298 185 H C 2.281 177.597 175.328 -0.020 0.000 1.107 185 H CA 1.371 57.256 56.048 -0.272 0.000 1.298 185 H CB -0.967 28.732 29.762 -0.105 0.000 1.377 185 H HN 0.430 nan 8.280 nan 0.000 0.519 186 A N 1.077 124.011 122.820 0.190 0.000 1.855 186 A HA -0.170 4.147 4.320 -0.004 0.000 0.215 186 A C 2.286 180.153 177.584 0.471 0.000 1.191 186 A CA 1.201 53.463 52.037 0.376 0.000 0.613 186 A CB -1.059 18.156 19.000 0.360 0.000 0.829 186 A HN 0.329 nan 8.150 nan 0.000 0.442 187 F N 2.118 122.128 119.950 0.099 0.000 2.154 187 F HA -0.230 4.294 4.527 -0.004 0.000 0.301 187 F C 2.656 178.314 175.800 -0.238 0.000 1.087 187 F CA 2.381 60.127 58.000 -0.423 0.000 1.274 187 F CB -0.669 37.991 39.000 -0.567 0.000 1.009 187 F HN 0.370 nan 8.300 nan 0.000 0.485 188 T N -1.903 112.456 114.554 -0.324 0.000 2.701 188 T HA -0.200 4.147 4.350 -0.004 0.000 0.263 188 T C 1.870 176.503 174.700 -0.111 0.000 1.040 188 T CA 1.258 63.155 62.100 -0.337 0.000 1.147 188 T CB -0.601 68.082 68.868 -0.307 0.000 0.865 188 T HN 0.278 nan 8.240 nan 0.000 0.426 189 Q N -0.119 119.748 119.800 0.112 0.000 2.152 189 Q HA -0.107 4.230 4.340 -0.004 0.000 0.206 189 Q C 1.860 177.888 176.000 0.045 0.000 0.985 189 Q CA 1.700 57.683 55.803 0.301 0.000 0.863 189 Q CB -0.827 28.216 28.738 0.510 0.000 0.904 189 Q HN 0.832 nan 8.270 nan 0.000 0.422 190 W N 1.530 122.484 121.300 -0.576 0.000 2.354 190 W HA -0.159 4.498 4.660 -0.005 0.000 0.315 190 W C 1.897 178.090 176.519 -0.544 0.000 1.206 190 W CA 1.297 57.982 57.345 -1.100 0.000 1.290 190 W CB -0.711 28.359 29.460 -0.650 0.000 1.152 190 W HN 0.080 nan 8.180 nan 0.000 0.489 191 L N -0.355 120.455 121.223 -0.688 0.000 2.013 191 L HA -0.241 4.096 4.340 -0.004 0.000 0.212 191 L C 2.539 179.186 176.870 -0.373 0.000 1.073 191 L CA 1.925 56.316 54.840 -0.749 0.000 0.753 191 L CB -1.388 40.256 42.059 -0.692 0.000 0.890 191 L HN 0.047 nan 8.230 nan 0.000 0.432 192 F N 0.681 120.488 119.950 -0.239 0.000 2.000 192 F HA -0.308 4.217 4.527 -0.005 0.000 0.296 192 F C 2.304 178.096 175.800 -0.013 0.000 1.159 192 F CA 1.750 59.701 58.000 -0.081 0.000 1.183 192 F CB -0.572 38.444 39.000 0.025 0.000 0.959 192 F HN -0.158 nan 8.300 nan 0.000 0.490 193 F N 0.763 120.805 119.950 0.154 0.000 2.192 193 F HA -0.214 4.310 4.527 -0.005 0.000 0.301 193 F C 2.665 178.452 175.800 -0.021 0.000 1.079 193 F CA 1.872 59.959 58.000 0.143 0.000 1.303 193 F CB -1.026 38.171 39.000 0.328 0.000 1.024 193 F HN 0.009 nan 8.300 nan 0.000 0.494 194 R N 0.445 120.916 120.500 -0.049 0.000 2.070 194 R HA -0.186 4.151 4.340 -0.004 0.000 0.232 194 R C 2.197 178.394 176.300 -0.172 0.000 1.138 194 R CA 1.916 57.901 56.100 -0.192 0.000 0.936 194 R CB -0.326 29.606 30.300 -0.612 0.000 0.839 194 R HN 0.342 nan 8.270 nan 0.000 0.429 195 Q N -0.686 118.968 119.800 -0.245 0.000 2.124 195 Q HA -0.224 4.113 4.340 -0.004 0.000 0.202 195 Q C 1.900 177.793 176.000 -0.178 0.000 0.977 195 Q CA 1.339 57.015 55.803 -0.213 0.000 0.850 195 Q CB -0.281 28.316 28.738 -0.235 0.000 0.901 195 Q HN 0.575 nan 8.270 nan 0.000 0.429 196 W N 1.230 122.283 121.300 -0.411 0.000 2.436 196 W HA -0.036 4.621 4.660 -0.005 0.000 0.284 196 W C 1.700 178.091 176.519 -0.214 0.000 1.225 196 W CA 1.504 58.614 57.345 -0.392 0.000 1.271 196 W CB -0.151 28.899 29.460 -0.683 0.000 1.114 196 W HN 0.155 nan 8.180 nan 0.000 0.559 197 G N 0.820 109.594 108.800 -0.042 0.000 2.418 197 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 197 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 197 G C 1.696 176.526 174.900 -0.117 0.000 1.158 197 G CA 1.629 46.711 45.100 -0.031 0.000 0.771 197 G HN 0.309 nan 8.290 nan 0.000 0.545 198 A N 0.446 123.192 122.820 -0.123 0.000 1.873 198 A HA 0.118 4.436 4.320 -0.004 0.000 0.215 198 A C 2.330 179.808 177.584 -0.177 0.000 1.186 198 A CA 1.533 53.498 52.037 -0.119 0.000 0.616 198 A CB -0.561 18.376 19.000 -0.105 0.000 0.823 198 A HN 0.401 nan 8.150 nan 0.000 0.442 199 L N 0.122 121.193 121.223 -0.253 0.000 2.129 199 L HA -0.187 4.150 4.340 -0.004 0.000 0.212 199 L C 2.248 178.905 176.870 -0.355 0.000 1.087 199 L CA 2.516 57.172 54.840 -0.307 0.000 0.757 199 L CB -0.504 41.322 42.059 -0.387 0.000 0.896 199 L HN 0.508 nan 8.230 nan 0.000 0.434 200 K N -0.920 119.214 120.400 -0.444 0.000 2.001 200 K HA -0.146 4.171 4.320 -0.004 0.000 0.208 200 K C 2.033 178.556 176.600 -0.128 0.000 1.048 200 K CA 1.347 57.436 56.287 -0.330 0.000 0.932 200 K CB -0.285 32.025 32.500 -0.316 0.000 0.715 200 K HN 0.387 nan 8.250 nan 0.000 0.437 201 A N 1.017 123.772 122.820 -0.109 0.000 1.972 201 A HA -0.196 4.121 4.320 -0.004 0.000 0.219 201 A C 1.941 179.486 177.584 -0.065 0.000 1.169 201 A CA 1.942 53.945 52.037 -0.056 0.000 0.635 201 A CB -0.580 18.393 19.000 -0.044 0.000 0.810 201 A HN 0.513 nan 8.150 nan 0.000 0.446 202 E N 0.316 120.458 120.200 -0.096 0.000 2.153 202 E HA -0.070 4.278 4.350 -0.004 0.000 0.194 202 E C 1.845 178.387 176.600 -0.096 0.000 0.988 202 E CA 1.542 57.884 56.400 -0.096 0.000 0.811 202 E CB -0.375 29.254 29.700 -0.117 0.000 0.746 202 E HN 0.498 nan 8.360 nan 0.000 0.466 203 A N 0.187 122.954 122.820 -0.090 0.000 1.984 203 A HA -0.003 4.315 4.320 -0.004 0.000 0.214 203 A C 1.973 179.513 177.584 -0.074 0.000 1.173 203 A CA 0.966 52.959 52.037 -0.075 0.000 0.673 203 A CB -0.294 18.704 19.000 -0.005 0.000 0.830 203 A HN 0.257 nan 8.150 nan 0.000 0.453 204 E N 0.000 120.183 120.200 -0.029 0.000 2.204 204 E HA -0.078 4.269 4.350 -0.004 0.000 0.194 204 E C 2.195 178.766 176.600 -0.048 0.000 0.989 204 E CA 0.775 57.168 56.400 -0.011 0.000 0.824 204 E CB -0.172 29.558 29.700 0.050 0.000 0.756 204 E HN 0.624 nan 8.360 nan 0.000 0.477 205 A N 1.206 123.993 122.820 -0.054 0.000 1.854 205 A HA -0.055 4.262 4.320 -0.004 0.000 0.214 205 A C 1.818 179.356 177.584 -0.077 0.000 1.192 205 A CA 0.639 52.642 52.037 -0.057 0.000 0.611 205 A CB -0.422 18.546 19.000 -0.054 0.000 0.832 205 A HN 0.137 nan 8.150 nan 0.000 0.442 206 L N 0.825 121.992 121.223 -0.095 0.000 2.873 206 L HA 0.155 4.493 4.340 -0.004 0.000 0.252 206 L C 1.219 178.004 176.870 -0.143 0.000 1.266 206 L CA 0.156 54.928 54.840 -0.114 0.000 1.111 206 L CB -1.305 40.678 42.059 -0.126 0.000 1.440 206 L HN 0.575 nan 8.230 nan 0.000 0.427 207 G N 1.578 110.295 108.800 -0.138 0.000 2.395 207 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.292 207 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.292 207 G C -0.151 174.600 174.900 -0.250 0.000 0.953 207 G CA 0.244 45.239 45.100 -0.175 0.000 1.207 207 G HN 0.468 nan 8.290 nan 0.000 0.503 208 I N -0.612 119.800 120.570 -0.264 0.000 2.619 208 I HA 0.487 4.654 4.170 -0.004 0.000 0.292 208 I C 0.269 176.108 176.117 -0.464 0.000 1.100 208 I CA -1.020 60.084 61.300 -0.327 0.000 1.043 208 I CB 2.127 40.009 38.000 -0.197 0.000 1.239 208 I HN 0.068 nan 8.210 nan 0.000 0.420 209 R N 5.741 125.862 120.500 -0.631 0.000 2.387 209 R HA 0.659 4.997 4.340 -0.004 0.000 0.314 209 R C -0.931 175.267 176.300 -0.171 0.000 0.958 209 R CA -0.763 54.794 56.100 -0.904 0.000 0.846 209 R CB 2.077 31.905 30.300 -0.787 0.000 1.147 209 R HN 0.501 nan 8.270 nan 0.000 0.447 210 I N 3.971 124.702 120.570 0.268 0.000 2.440 210 I HA 0.311 4.478 4.170 -0.004 0.000 0.294 210 I C 0.221 176.609 176.117 0.451 0.000 0.995 210 I CA -0.575 60.995 61.300 0.449 0.000 1.306 210 I CB 1.246 39.544 38.000 0.497 0.000 1.407 210 I HN 0.399 nan 8.210 nan 0.000 0.501 211 I N 4.409 125.114 120.570 0.226 0.000 2.355 211 I HA 0.368 4.535 4.170 -0.004 0.000 0.288 211 I C 0.592 176.539 176.117 -0.284 0.000 0.999 211 I CA -0.237 61.098 61.300 0.058 0.000 1.163 211 I CB 1.514 39.549 38.000 0.059 0.000 1.316 211 I HN 0.635 nan 8.210 nan 0.000 0.454 212 G N 3.657 111.967 108.800 -0.816 0.000 2.462 212 G HA2 0.429 4.387 3.960 -0.004 0.000 0.319 212 G HA3 0.429 4.387 3.960 -0.004 0.000 0.319 212 G C -1.438 172.946 174.900 -0.861 0.000 1.171 212 G CA -0.114 43.880 45.100 -1.843 0.000 0.920 212 G HN 0.522 nan 8.290 nan 0.000 0.499 213 D N -0.687 119.293 120.400 -0.700 0.000 2.738 213 D HA 0.604 5.241 4.640 -0.004 0.000 0.237 213 D C -0.321 175.770 176.300 -0.347 0.000 1.123 213 D CA -0.554 53.223 54.000 -0.371 0.000 0.856 213 D CB 1.865 42.498 40.800 -0.278 0.000 1.552 213 D HN 0.512 nan 8.370 nan 0.000 0.480 214 M N 1.607 121.101 119.600 -0.176 0.000 2.322 214 M HA 0.576 5.053 4.480 -0.004 0.000 0.286 214 M C -3.047 173.268 176.300 0.025 0.000 1.111 214 M CA -1.659 53.553 55.300 -0.146 0.000 0.941 214 M CB 3.151 35.687 32.600 -0.106 0.000 1.671 214 M HN -0.064 nan 8.290 nan 0.000 0.470 215 P HA 0.137 nan 4.420 nan 0.000 0.276 215 P C 0.457 177.884 177.300 0.213 0.000 1.235 215 P CA -0.165 63.047 63.100 0.187 0.000 0.772 215 P CB 1.578 33.402 31.700 0.207 0.000 0.871 216 I N 2.974 123.676 120.570 0.220 0.000 2.208 216 I HA -0.168 3.999 4.170 -0.004 0.000 0.245 216 I C 0.511 176.802 176.117 0.291 0.000 1.097 216 I CA 1.190 62.615 61.300 0.208 0.000 1.363 216 I CB -0.020 37.779 38.000 -0.335 0.000 1.051 216 I HN 0.158 nan 8.210 nan 0.000 0.413 217 F N 0.928 121.178 119.950 0.500 0.000 2.404 217 F HA 0.288 4.812 4.527 -0.005 0.000 0.345 217 F C 0.674 176.640 175.800 0.277 0.000 1.110 217 F CA -1.085 57.216 58.000 0.500 0.000 1.130 217 F CB 0.894 40.135 39.000 0.403 0.000 1.129 217 F HN -0.140 nan 8.300 nan 0.000 0.500 218 V N 1.429 121.582 119.914 0.398 0.000 3.697 218 V HA 0.667 4.784 4.120 -0.004 0.000 0.285 218 V C 0.210 176.355 176.094 0.084 0.000 1.041 218 V CA -0.890 61.512 62.300 0.170 0.000 1.045 218 V CB 0.574 32.464 31.823 0.112 0.000 1.227 218 V HN 0.829 nan 8.190 nan 0.000 0.448 219 A N -0.092 122.726 122.820 -0.002 0.000 2.290 219 A HA 0.423 4.740 4.320 -0.004 0.000 0.310 219 A C 1.011 178.574 177.584 -0.034 0.000 1.202 219 A CA 0.148 52.182 52.037 -0.004 0.000 0.837 219 A CB 0.575 19.565 19.000 -0.018 0.000 1.139 219 A HN 1.087 nan 8.150 nan 0.000 0.509 220 E N 1.733 121.930 120.200 -0.005 0.000 2.055 220 E HA -0.269 4.078 4.350 -0.004 0.000 0.209 220 E C 0.039 176.752 176.600 0.188 0.000 1.036 220 E CA 1.953 58.366 56.400 0.021 0.000 0.849 220 E CB -0.038 29.671 29.700 0.016 0.000 0.767 220 E HN 0.770 nan 8.360 nan 0.000 0.461 221 D N 0.529 121.062 120.400 0.222 0.000 2.508 221 D HA 0.090 4.728 4.640 -0.004 0.000 0.224 221 D C -1.394 175.197 176.300 0.485 0.000 1.171 221 D CA -0.059 54.214 54.000 0.455 0.000 1.006 221 D CB 0.142 41.158 40.800 0.361 0.000 1.073 221 D HN 0.164 nan 8.370 nan 0.000 0.513 222 S N 0.977 116.752 115.700 0.124 0.000 2.588 222 S HA 0.667 5.134 4.470 -0.004 0.000 0.275 222 S C 1.097 175.065 174.600 -1.054 0.000 1.130 222 S CA -0.380 57.604 58.200 -0.360 0.000 0.855 222 S CB 1.469 64.576 63.200 -0.155 0.000 1.116 222 S HN 0.160 nan 8.310 nan 0.000 0.472 223 A N 1.558 123.557 122.820 -1.368 0.000 1.873 223 A HA -0.086 4.232 4.320 -0.004 0.000 0.218 223 A C 1.860 179.298 177.584 -0.243 0.000 1.193 223 A CA 2.274 53.861 52.037 -0.750 0.000 0.629 223 A CB -1.452 17.511 19.000 -0.062 0.000 0.826 223 A HN 0.913 nan 8.150 nan 0.000 0.447 224 E N -0.182 119.964 120.200 -0.089 0.000 2.048 224 E HA -0.167 4.180 4.350 -0.004 0.000 0.202 224 E C 2.028 178.533 176.600 -0.158 0.000 1.021 224 E CA 1.455 57.900 56.400 0.075 0.000 0.825 224 E CB -0.913 28.963 29.700 0.293 0.000 0.756 224 E HN 0.329 nan 8.360 nan 0.000 0.454 225 V N 0.306 119.976 119.914 -0.406 0.000 2.231 225 V HA -0.285 3.832 4.120 -0.004 0.000 0.248 225 V C 1.969 177.658 176.094 -0.675 0.000 1.054 225 V CA 2.124 64.039 62.300 -0.642 0.000 1.015 225 V CB -0.820 30.616 31.823 -0.644 0.000 0.638 225 V HN 0.476 nan 8.190 nan 0.000 0.444 226 W N 1.233 121.724 121.300 -1.347 0.000 2.301 226 W HA -0.329 4.329 4.660 -0.005 0.000 0.325 226 W C 2.534 178.540 176.519 -0.855 0.000 1.250 226 W CA 2.663 58.958 57.345 -1.750 0.000 1.261 226 W CB -0.984 27.667 29.460 -1.347 0.000 1.157 226 W HN 0.218 nan 8.180 nan 0.000 0.473 227 A N -0.959 121.354 122.820 -0.844 0.000 1.940 227 A HA -0.182 4.135 4.320 -0.004 0.000 0.219 227 A C 0.968 177.922 177.584 -1.049 0.000 1.176 227 A CA 1.705 53.114 52.037 -1.046 0.000 0.631 227 A CB -0.945 17.563 19.000 -0.821 0.000 0.814 227 A HN 0.503 nan 8.150 nan 0.000 0.446 228 H N -1.640 117.090 119.070 -0.567 0.000 2.340 228 H HA 0.256 4.810 4.556 -0.004 0.000 0.233 228 H C -2.191 172.898 175.328 -0.398 0.000 1.435 228 H CA -1.710 53.925 56.048 -0.690 0.000 1.389 228 H CB 0.590 29.634 29.762 -1.197 0.000 1.491 228 H HN 0.289 nan 8.280 nan 0.000 0.518 229 P HA -0.097 nan 4.420 nan 0.000 0.221 229 P C 1.227 178.536 177.300 0.015 0.000 1.150 229 P CA 0.880 63.970 63.100 -0.016 0.000 0.800 229 P CB 0.612 32.312 31.700 -0.000 0.000 0.787 230 E N -1.260 118.857 120.200 -0.139 0.000 2.171 230 E HA -0.191 4.156 4.350 -0.004 0.000 0.197 230 E C 1.419 178.024 176.600 0.007 0.000 0.997 230 E CA 1.148 57.486 56.400 -0.103 0.000 0.810 230 E CB -0.883 28.700 29.700 -0.194 0.000 0.738 230 E HN 0.406 nan 8.360 nan 0.000 0.467 231 W N -0.540 120.656 121.300 -0.173 0.000 2.770 231 W HA 0.204 4.862 4.660 -0.004 0.000 0.256 231 W C -0.039 176.037 176.519 -0.739 0.000 1.291 231 W CA -0.148 56.901 57.345 -0.493 0.000 1.396 231 W CB -0.520 28.475 29.460 -0.776 0.000 1.114 231 W HN -0.084 nan 8.180 nan 0.000 0.637 232 F N -0.384 119.533 119.950 -0.055 0.000 2.507 232 F HA 0.297 4.821 4.527 -0.004 0.000 0.327 232 F C 0.822 176.559 175.800 -0.104 0.000 1.068 232 F CA -1.450 56.462 58.000 -0.147 0.000 0.965 232 F CB 0.409 39.332 39.000 -0.128 0.000 1.192 232 F HN -0.266 nan 8.300 nan 0.000 0.476 233 H N 4.483 123.657 119.070 0.173 0.000 3.362 233 H HA 0.300 4.853 4.556 -0.005 0.000 0.248 233 H C -0.533 174.859 175.328 0.108 0.000 1.276 233 H CA 0.431 56.548 56.048 0.114 0.000 1.520 233 H CB -0.427 29.383 29.762 0.079 0.000 1.624 233 H HN 0.349 nan 8.280 nan 0.000 0.502 234 L N 2.836 124.182 121.223 0.205 0.000 2.422 234 L HA 0.227 4.564 4.340 -0.004 0.000 0.264 234 L C 0.341 177.280 176.870 0.114 0.000 0.984 234 L CA -1.285 53.645 54.840 0.151 0.000 0.819 234 L CB 2.224 44.395 42.059 0.187 0.000 1.330 234 L HN 0.419 nan 8.230 nan 0.000 0.410 235 D N 0.139 120.581 120.400 0.071 0.000 2.447 235 D HA 0.031 4.668 4.640 -0.004 0.000 0.265 235 D C 0.386 176.719 176.300 0.054 0.000 1.250 235 D CA -0.428 53.602 54.000 0.051 0.000 1.046 235 D CB 0.718 41.530 40.800 0.020 0.000 1.095 235 D HN 0.559 nan 8.370 nan 0.000 0.555 236 E N -1.228 118.997 120.200 0.042 0.000 2.515 236 E HA -0.091 4.257 4.350 -0.004 0.000 0.201 236 E C 0.329 176.950 176.600 0.035 0.000 1.071 236 E CA 0.494 56.922 56.400 0.047 0.000 0.880 236 E CB 0.121 29.843 29.700 0.036 0.000 0.828 236 E HN 0.333 nan 8.360 nan 0.000 0.540 237 E N -1.331 118.871 120.200 0.004 0.000 2.489 237 E HA 0.143 4.490 4.350 -0.004 0.000 0.204 237 E C 1.131 177.657 176.600 -0.123 0.000 1.006 237 E CA 0.519 56.891 56.400 -0.047 0.000 0.936 237 E CB 0.965 30.625 29.700 -0.068 0.000 1.002 237 E HN 0.258 nan 8.360 nan 0.000 0.488 238 G N 1.033 109.797 108.800 -0.060 0.000 2.358 238 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.224 238 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.224 238 G C 0.364 175.155 174.900 -0.182 0.000 1.073 238 G CA -0.077 44.935 45.100 -0.148 0.000 0.635 238 G HN 0.227 nan 8.290 nan 0.000 0.509 239 R N 1.863 122.239 120.500 -0.206 0.000 2.585 239 R HA 0.334 4.672 4.340 -0.004 0.000 0.275 239 R C -2.433 173.838 176.300 -0.049 0.000 1.018 239 R CA -0.935 55.074 56.100 -0.153 0.000 1.072 239 R CB 0.109 30.327 30.300 -0.136 0.000 0.953 239 R HN 0.210 nan 8.270 nan 0.000 0.419 240 P HA -0.050 nan 4.420 nan 0.000 0.267 240 P C 0.687 177.993 177.300 0.011 0.000 1.205 240 P CA 0.263 63.376 63.100 0.021 0.000 0.765 240 P CB 0.845 32.548 31.700 0.005 0.000 0.828 241 T N 0.093 114.674 114.554 0.045 0.000 2.951 241 T HA 0.064 4.411 4.350 -0.004 0.000 0.268 241 T C 0.710 175.391 174.700 -0.032 0.000 1.073 241 T CA 0.783 62.890 62.100 0.012 0.000 1.134 241 T CB -0.493 68.399 68.868 0.040 0.000 0.884 241 T HN 0.317 nan 8.240 nan 0.000 0.479 242 V N -0.924 118.974 119.914 -0.028 0.000 3.087 242 V HA 0.896 5.013 4.120 -0.004 0.000 0.306 242 V C -0.434 175.617 176.094 -0.072 0.000 1.187 242 V CA -1.084 61.166 62.300 -0.085 0.000 0.999 242 V CB 1.877 33.608 31.823 -0.153 0.000 1.049 242 V HN 0.401 nan 8.190 nan 0.000 0.431 243 V N -0.130 119.715 119.914 -0.115 0.000 3.166 243 V HA 1.086 5.203 4.120 -0.004 0.000 0.317 243 V C 0.426 176.388 176.094 -0.221 0.000 1.136 243 V CA -0.263 61.959 62.300 -0.130 0.000 1.035 243 V CB 1.414 33.185 31.823 -0.086 0.000 1.110 243 V HN 2.029 nan 8.190 nan 0.000 0.450 244 A N -0.181 122.477 122.820 -0.270 0.000 2.269 244 A HA 1.051 5.368 4.320 -0.004 0.000 0.319 244 A C 0.485 177.786 177.584 -0.473 0.000 1.110 244 A CA 0.076 51.856 52.037 -0.428 0.000 0.847 244 A CB 0.815 19.431 19.000 -0.641 0.000 1.161 244 A HN 2.621 nan 8.150 nan 0.000 0.497 245 G N -1.919 106.336 108.800 -0.909 0.000 2.327 245 G HA2 0.580 4.538 3.960 -0.004 0.000 0.291 245 G HA3 0.580 4.538 3.960 -0.004 0.000 0.291 245 G C -0.929 173.315 174.900 -1.093 0.000 1.290 245 G CA 0.154 44.322 45.100 -1.553 0.000 0.857 245 G HN 2.074 nan 8.290 nan 0.000 0.520 246 V N -2.629 116.785 119.914 -0.834 0.000 2.960 246 V HA 0.933 5.050 4.120 -0.004 0.000 0.315 246 V C -2.761 172.756 176.094 -0.963 0.000 1.087 246 V CA -2.544 59.364 62.300 -0.654 0.000 0.982 246 V CB 1.925 33.615 31.823 -0.222 0.000 1.039 246 V HN 0.662 nan 8.190 nan 0.000 0.437 247 P HA 0.441 nan 4.420 nan 0.000 0.274 247 P C -2.805 174.143 177.300 -0.588 0.000 1.246 247 P CA -1.540 60.665 63.100 -1.491 0.000 0.795 247 P CB -0.249 30.447 31.700 -1.673 0.000 1.006 248 P HA 0.142 nan 4.420 nan 0.000 0.272 248 P C -0.770 176.416 177.300 -0.189 0.000 1.223 248 P CA 0.515 63.493 63.100 -0.204 0.000 0.784 248 P CB 0.482 32.110 31.700 -0.119 0.000 0.923 249 D N 0.482 120.777 120.400 -0.174 0.000 2.867 249 D HA 0.090 4.727 4.640 -0.004 0.000 0.308 249 D C 0.856 177.061 176.300 -0.158 0.000 1.202 249 D CA -0.182 53.670 54.000 -0.248 0.000 1.035 249 D CB -0.182 40.329 40.800 -0.481 0.000 1.427 249 D HN 0.348 nan 8.370 nan 0.000 0.570 250 Y N -0.637 119.706 120.300 0.071 0.000 2.421 250 Y HA 0.046 4.594 4.550 -0.005 0.000 0.292 250 Y C 1.830 177.807 175.900 0.128 0.000 1.136 250 Y CA 0.329 58.474 58.100 0.075 0.000 1.255 250 Y CB -0.590 37.912 38.460 0.071 0.000 0.991 250 Y HN 0.307 nan 8.280 nan 0.000 0.552 251 F N 1.313 121.269 119.950 0.009 0.000 2.138 251 F HA 0.302 4.827 4.527 -0.005 0.000 0.283 251 F C 0.886 176.693 175.800 0.011 0.000 1.100 251 F CA 0.304 58.364 58.000 0.100 0.000 1.189 251 F CB -0.507 38.520 39.000 0.044 0.000 1.060 251 F HN -0.194 nan 8.300 nan 0.000 0.492 252 S N 2.060 117.618 115.700 -0.236 0.000 2.642 252 S HA 0.105 4.572 4.470 -0.004 0.000 0.309 252 S C 0.898 175.393 174.600 -0.174 0.000 1.125 252 S CA -0.307 57.701 58.200 -0.320 0.000 1.055 252 S CB 0.368 63.468 63.200 -0.167 0.000 1.157 252 S HN 0.332 nan 8.310 nan 0.000 0.513 253 E N 1.636 121.744 120.200 -0.154 0.000 2.171 253 E HA -0.179 4.169 4.350 -0.004 0.000 0.197 253 E C 1.961 178.514 176.600 -0.078 0.000 0.997 253 E CA 1.288 57.635 56.400 -0.088 0.000 0.810 253 E CB 0.024 29.684 29.700 -0.066 0.000 0.738 253 E HN 0.582 nan 8.360 nan 0.000 0.467 254 T N -1.196 113.303 114.554 -0.092 0.000 3.035 254 T HA 0.196 4.543 4.350 -0.004 0.000 0.259 254 T C 0.830 175.493 174.700 -0.062 0.000 1.078 254 T CA 1.080 63.142 62.100 -0.062 0.000 1.132 254 T CB 0.052 68.885 68.868 -0.059 0.000 0.900 254 T HN 0.428 nan 8.240 nan 0.000 0.480 255 G N 0.455 109.198 108.800 -0.095 0.000 2.475 255 G HA2 -0.091 3.866 3.960 -0.004 0.000 0.223 255 G HA3 -0.091 3.866 3.960 -0.004 0.000 0.223 255 G C -1.159 173.704 174.900 -0.062 0.000 1.201 255 G CA -0.274 44.760 45.100 -0.110 0.000 0.962 255 G HN 0.622 nan 8.290 nan 0.000 0.586 256 Q N -0.464 119.283 119.800 -0.088 0.000 2.284 256 Q HA 0.551 4.888 4.340 -0.004 0.000 0.269 256 Q C -0.628 175.278 176.000 -0.156 0.000 1.026 256 Q CA -0.721 55.057 55.803 -0.041 0.000 0.831 256 Q CB 2.672 31.463 28.738 0.088 0.000 1.322 256 Q HN 0.623 nan 8.270 nan 0.000 0.419 257 R N 2.524 123.010 120.500 -0.024 0.000 2.335 257 R HA 0.198 4.535 4.340 -0.004 0.000 0.302 257 R C -0.152 176.225 176.300 0.129 0.000 1.147 257 R CA -0.188 55.892 56.100 -0.034 0.000 1.111 257 R CB 0.368 30.667 30.300 -0.002 0.000 1.122 257 R HN 0.647 nan 8.270 nan 0.000 0.557 258 W N 2.560 123.863 121.300 0.004 0.000 2.525 258 W HA 0.123 4.780 4.660 -0.005 0.000 0.259 258 W C 1.527 178.041 176.519 -0.008 0.000 1.253 258 W CA 1.020 58.368 57.345 0.006 0.000 1.262 258 W CB -0.374 29.093 29.460 0.012 0.000 1.122 258 W HN 0.898 nan 8.180 nan 0.000 0.607 259 G N 0.184 109.076 108.800 0.153 0.000 2.284 259 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.261 259 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.261 259 G C 0.444 175.373 174.900 0.049 0.000 0.997 259 G CA 0.516 45.656 45.100 0.067 0.000 0.621 259 G HN 0.314 nan 8.290 nan 0.000 0.534 260 N N 2.649 121.414 118.700 0.109 0.000 2.292 260 N HA 0.371 5.108 4.740 -0.004 0.000 0.242 260 N C -1.867 173.619 175.510 -0.040 0.000 1.243 260 N CA 0.326 53.420 53.050 0.074 0.000 0.851 260 N CB 0.558 39.162 38.487 0.195 0.000 1.093 260 N HN 0.354 nan 8.380 nan 0.000 0.450 261 P HA 0.159 nan 4.420 nan 0.000 0.277 261 P C -0.736 176.547 177.300 -0.028 0.000 1.240 261 P CA -0.172 62.917 63.100 -0.019 0.000 0.798 261 P CB 0.872 32.539 31.700 -0.055 0.000 0.979 262 L N 2.010 123.239 121.223 0.010 0.000 2.334 262 L HA 0.400 4.737 4.340 -0.004 0.000 0.275 262 L C 0.366 177.275 176.870 0.064 0.000 1.036 262 L CA -1.116 53.708 54.840 -0.027 0.000 0.807 262 L CB 0.433 42.450 42.059 -0.070 0.000 1.231 262 L HN 0.324 nan 8.230 nan 0.000 0.438 263 Y N 0.811 121.057 120.300 -0.089 0.000 2.309 263 Y HA 0.216 4.763 4.550 -0.004 0.000 0.327 263 Y C 0.581 176.192 175.900 -0.483 0.000 1.172 263 Y CA -0.364 57.441 58.100 -0.492 0.000 1.280 263 Y CB 0.515 38.406 38.460 -0.947 0.000 1.234 263 Y HN 0.359 nan 8.280 nan 0.000 0.512 264 R N 2.977 123.239 120.500 -0.397 0.000 3.657 264 R HA 0.030 4.367 4.340 -0.004 0.000 0.220 264 R C 0.066 176.346 176.300 -0.032 0.000 1.548 264 R CA -0.187 55.751 56.100 -0.270 0.000 1.465 264 R CB -0.310 29.820 30.300 -0.283 0.000 1.330 264 R HN 0.889 nan 8.270 nan 0.000 0.707 265 W N 1.427 122.830 121.300 0.171 0.000 2.296 265 W HA -0.297 4.362 4.660 -0.003 0.000 0.296 265 W C 1.786 178.357 176.519 0.086 0.000 1.220 265 W CA 1.455 58.907 57.345 0.179 0.000 1.223 265 W CB -0.079 29.545 29.460 0.274 0.000 1.139 265 W HN 0.522 nan 8.180 nan 0.000 0.534 266 D N -0.213 120.358 120.400 0.285 0.000 2.123 266 D HA -0.180 4.457 4.640 -0.004 0.000 0.196 266 D C 1.978 178.310 176.300 0.054 0.000 0.992 266 D CA 1.920 56.019 54.000 0.164 0.000 0.833 266 D CB -1.135 39.758 40.800 0.155 0.000 0.954 266 D HN 0.187 nan 8.370 nan 0.000 0.455 267 V N 1.374 121.302 119.914 0.024 0.000 2.323 267 V HA -0.183 3.934 4.120 -0.004 0.000 0.244 267 V C 2.907 178.914 176.094 -0.145 0.000 1.041 267 V CA 0.939 63.231 62.300 -0.013 0.000 1.025 267 V CB -0.640 31.221 31.823 0.064 0.000 0.656 267 V HN 0.137 nan 8.190 nan 0.000 0.451 268 L N 0.097 121.168 121.223 -0.253 0.000 2.013 268 L HA -0.274 4.063 4.340 -0.004 0.000 0.212 268 L C 2.634 179.098 176.870 -0.676 0.000 1.073 268 L CA 2.324 56.890 54.840 -0.457 0.000 0.753 268 L CB -0.703 41.182 42.059 -0.290 0.000 0.890 268 L HN 0.446 nan 8.230 nan 0.000 0.432 269 E N 0.508 120.292 120.200 -0.694 0.000 2.058 269 E HA -0.260 4.087 4.350 -0.004 0.000 0.194 269 E C 2.349 178.613 176.600 -0.561 0.000 0.997 269 E CA 1.368 57.125 56.400 -1.071 0.000 0.801 269 E CB 0.060 29.595 29.700 -0.275 0.000 0.746 269 E HN 0.393 nan 8.360 nan 0.000 0.450 270 R N 0.317 120.650 120.500 -0.277 0.000 2.105 270 R HA -0.108 4.229 4.340 -0.004 0.000 0.239 270 R C 1.605 177.816 176.300 -0.150 0.000 1.135 270 R CA 1.513 57.526 56.100 -0.144 0.000 0.967 270 R CB -0.145 30.118 30.300 -0.062 0.000 0.861 270 R HN 0.252 nan 8.270 nan 0.000 0.442 271 E N 0.087 120.167 120.200 -0.200 0.000 2.359 271 E HA 0.082 4.429 4.350 -0.004 0.000 0.187 271 E C 0.330 176.827 176.600 -0.171 0.000 1.081 271 E CA 0.159 56.477 56.400 -0.137 0.000 0.929 271 E CB 0.494 30.141 29.700 -0.089 0.000 1.086 271 E HN 0.494 nan 8.360 nan 0.000 0.462 272 G N 1.351 110.007 108.800 -0.240 0.000 2.283 272 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.280 272 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.280 272 G C 0.315 175.228 174.900 0.022 0.000 1.029 272 G CA 0.250 45.283 45.100 -0.111 0.000 0.840 272 G HN 0.477 nan 8.290 nan 0.000 0.505 273 F N -1.281 118.664 119.950 -0.007 0.000 3.079 273 F HA -0.307 4.217 4.527 -0.004 0.000 0.274 273 F C 2.102 177.910 175.800 0.013 0.000 0.940 273 F CA 1.351 59.368 58.000 0.028 0.000 0.932 273 F CB -2.298 36.758 39.000 0.093 0.000 0.891 273 F HN 0.725 nan 8.300 nan 0.000 0.722 274 S N -0.610 115.094 115.700 0.007 0.000 2.419 274 S HA -0.267 4.200 4.470 -0.004 0.000 0.235 274 S C 1.680 176.305 174.600 0.041 0.000 1.019 274 S CA 1.180 59.385 58.200 0.009 0.000 0.982 274 S CB -0.504 62.686 63.200 -0.016 0.000 0.789 274 S HN 0.510 nan 8.310 nan 0.000 0.490 275 F N 1.220 120.986 119.950 -0.307 0.000 2.113 275 F HA 0.125 4.649 4.527 -0.005 0.000 0.297 275 F C 1.804 177.564 175.800 -0.067 0.000 1.103 275 F CA 0.458 58.292 58.000 -0.277 0.000 1.248 275 F CB -0.788 37.786 39.000 -0.709 0.000 0.999 275 F HN 0.187 nan 8.300 nan 0.000 0.475 276 W N 0.327 121.554 121.300 -0.121 0.000 2.407 276 W HA -0.108 4.550 4.660 -0.003 0.000 0.305 276 W C 2.426 178.906 176.519 -0.065 0.000 1.196 276 W CA 0.828 58.063 57.345 -0.183 0.000 1.311 276 W CB -0.610 28.795 29.460 -0.092 0.000 1.135 276 W HN -0.110 nan 8.180 nan 0.000 0.514 277 I N 0.477 121.201 120.570 0.255 0.000 2.118 277 I HA -0.324 3.844 4.170 -0.004 0.000 0.241 277 I C 2.426 178.687 176.117 0.240 0.000 1.070 277 I CA 1.644 63.103 61.300 0.264 0.000 1.327 277 I CB -1.432 36.671 38.000 0.170 0.000 1.034 277 I HN 0.055 nan 8.210 nan 0.000 0.405 278 R N 0.275 120.852 120.500 0.127 0.000 2.120 278 R HA -0.147 4.191 4.340 -0.004 0.000 0.234 278 R C 2.301 178.832 176.300 0.384 0.000 1.123 278 R CA 1.049 57.206 56.100 0.095 0.000 0.975 278 R CB -0.632 29.676 30.300 0.014 0.000 0.866 278 R HN 0.417 nan 8.270 nan 0.000 0.446 279 R N 0.290 120.923 120.500 0.222 0.000 2.073 279 R HA 0.019 4.356 4.340 -0.004 0.000 0.229 279 R C 2.320 178.646 176.300 0.042 0.000 1.120 279 R CA 0.921 57.020 56.100 -0.001 0.000 0.967 279 R CB -0.173 29.749 30.300 -0.630 0.000 0.862 279 R HN 0.137 nan 8.270 nan 0.000 0.436 280 L N 0.566 121.823 121.223 0.057 0.000 2.217 280 L HA -0.100 4.238 4.340 -0.004 0.000 0.211 280 L C 2.489 179.362 176.870 0.004 0.000 1.107 280 L CA 1.049 55.858 54.840 -0.052 0.000 0.783 280 L CB -0.382 41.518 42.059 -0.265 0.000 0.919 280 L HN 0.409 nan 8.230 nan 0.000 0.442 281 E N 0.702 121.069 120.200 0.278 0.000 2.038 281 E HA -0.323 4.025 4.350 -0.004 0.000 0.195 281 E C 2.124 178.901 176.600 0.294 0.000 1.000 281 E CA 1.678 58.327 56.400 0.415 0.000 0.803 281 E CB 0.138 30.041 29.700 0.337 0.000 0.750 281 E HN 0.135 nan 8.360 nan 0.000 0.448 282 K N 0.866 121.459 120.400 0.323 0.000 2.057 282 K HA -0.118 4.199 4.320 -0.004 0.000 0.207 282 K C 1.781 178.473 176.600 0.154 0.000 1.049 282 K CA 1.644 58.104 56.287 0.289 0.000 0.931 282 K CB -0.693 32.020 32.500 0.353 0.000 0.714 282 K HN 0.194 nan 8.250 nan 0.000 0.440 283 A N 1.137 124.040 122.820 0.137 0.000 1.859 283 A HA -0.184 4.134 4.320 -0.004 0.000 0.217 283 A C 2.251 179.928 177.584 0.156 0.000 1.198 283 A CA 2.047 54.202 52.037 0.197 0.000 0.629 283 A CB -1.057 18.033 19.000 0.149 0.000 0.830 283 A HN 0.361 nan 8.150 nan 0.000 0.446 284 L N -0.696 120.576 121.223 0.081 0.000 2.349 284 L HA -0.214 4.123 4.340 -0.004 0.000 0.220 284 L C 2.444 179.339 176.870 0.041 0.000 1.130 284 L CA 1.403 56.276 54.840 0.055 0.000 0.791 284 L CB -0.626 41.457 42.059 0.040 0.000 0.918 284 L HN 0.555 nan 8.230 nan 0.000 0.444 285 E N -0.149 120.090 120.200 0.065 0.000 2.158 285 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 285 E C 2.244 178.830 176.600 -0.023 0.000 0.982 285 E CA 0.767 57.210 56.400 0.071 0.000 0.823 285 E CB 0.163 29.968 29.700 0.174 0.000 0.766 285 E HN 0.512 nan 8.360 nan 0.000 0.468 286 L N -0.482 120.611 121.223 -0.216 0.000 2.221 286 L HA 0.121 4.458 4.340 -0.004 0.000 0.202 286 L C 0.430 176.992 176.870 -0.513 0.000 1.074 286 L CA 0.332 54.890 54.840 -0.470 0.000 0.795 286 L CB 0.124 41.388 42.059 -1.325 0.000 0.960 286 L HN -0.018 nan 8.230 nan 0.000 0.458 287 F N -2.908 117.099 119.950 0.096 0.000 2.654 287 F HA 0.371 4.896 4.527 -0.004 0.000 0.334 287 F C 0.958 176.692 175.800 -0.110 0.000 1.078 287 F CA -0.942 57.090 58.000 0.053 0.000 0.986 287 F CB 0.579 39.653 39.000 0.123 0.000 1.362 287 F HN -0.209 nan 8.300 nan 0.000 0.498 288 H N -0.402 118.850 119.070 0.303 0.000 2.520 288 H HA 0.483 5.036 4.556 -0.005 0.000 0.279 288 H C -0.643 174.787 175.328 0.169 0.000 0.990 288 H CA 0.512 56.673 56.048 0.187 0.000 1.288 288 H CB 0.258 30.108 29.762 0.145 0.000 1.446 288 H HN 0.212 nan 8.280 nan 0.000 0.538 289 L N 0.236 121.641 121.223 0.303 0.000 2.482 289 L HA 0.440 4.777 4.340 -0.004 0.000 0.263 289 L C -1.431 175.473 176.870 0.056 0.000 0.957 289 L CA -0.766 54.169 54.840 0.158 0.000 0.836 289 L CB 3.427 45.576 42.059 0.149 0.000 1.324 289 L HN -0.099 nan 8.230 nan 0.000 0.406 290 V N 3.766 123.673 119.914 -0.012 0.000 2.588 290 V HA 0.600 4.717 4.120 -0.004 0.000 0.304 290 V C -0.592 175.461 176.094 -0.069 0.000 1.042 290 V CA -0.432 61.788 62.300 -0.133 0.000 0.877 290 V CB 2.129 33.891 31.823 -0.101 0.000 0.996 290 V HN 0.821 nan 8.190 nan 0.000 0.425 291 R N 5.018 125.466 120.500 -0.086 0.000 2.549 291 R HA 0.678 5.015 4.340 -0.004 0.000 0.267 291 R C -1.076 175.270 176.300 0.077 0.000 1.045 291 R CA -0.668 55.436 56.100 0.007 0.000 1.115 291 R CB 1.313 31.621 30.300 0.013 0.000 1.121 291 R HN 0.764 nan 8.270 nan 0.000 0.543 292 I N 2.626 123.311 120.570 0.191 0.000 2.521 292 I HA 0.104 4.271 4.170 -0.004 0.000 0.277 292 I C -0.397 175.908 176.117 0.314 0.000 1.054 292 I CA -0.741 60.743 61.300 0.307 0.000 1.117 292 I CB 1.519 39.844 38.000 0.541 0.000 1.217 292 I HN 0.608 nan 8.210 nan 0.000 0.469 293 D N 5.838 126.398 120.400 0.266 0.000 2.506 293 D HA -0.155 4.482 4.640 -0.004 0.000 0.234 293 D C 0.489 176.980 176.300 0.319 0.000 1.143 293 D CA 1.085 55.240 54.000 0.259 0.000 0.871 293 D CB 0.429 41.381 40.800 0.253 0.000 1.190 293 D HN 0.668 nan 8.370 nan 0.000 0.459 294 H N 2.504 121.695 119.070 0.201 0.000 2.841 294 H HA -0.260 4.294 4.556 -0.004 0.000 0.334 294 H C 0.027 175.497 175.328 0.236 0.000 1.119 294 H CA 0.592 56.796 56.048 0.259 0.000 1.109 294 H CB -1.671 28.288 29.762 0.328 0.000 1.614 294 H HN 0.451 nan 8.280 nan 0.000 0.397 295 F N 2.993 122.956 119.950 0.022 0.000 2.206 295 F HA -0.068 4.456 4.527 -0.005 0.000 0.298 295 F C 2.453 178.264 175.800 0.019 0.000 1.090 295 F CA 1.518 59.582 58.000 0.106 0.000 1.323 295 F CB -0.110 38.965 39.000 0.125 0.000 1.028 295 F HN 0.581 nan 8.300 nan 0.000 0.492 296 R N 0.450 120.889 120.500 -0.102 0.000 2.261 296 R HA -0.074 4.263 4.340 -0.004 0.000 0.236 296 R C 2.063 178.272 176.300 -0.152 0.000 1.141 296 R CA 1.472 57.486 56.100 -0.143 0.000 1.001 296 R CB -1.955 28.298 30.300 -0.079 0.000 0.866 296 R HN 0.271 nan 8.270 nan 0.000 0.468 297 G N -0.694 107.977 108.800 -0.215 0.000 2.586 297 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.215 297 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.215 297 G C 0.804 175.537 174.900 -0.279 0.000 1.128 297 G CA 0.379 45.496 45.100 0.029 0.000 0.774 297 G HN 0.422 nan 8.290 nan 0.000 0.543 298 F N -0.543 119.184 119.950 -0.372 0.000 2.530 298 F HA 0.200 4.724 4.527 -0.005 0.000 0.292 298 F C 2.487 177.987 175.800 -0.501 0.000 1.109 298 F CA 0.532 58.183 58.000 -0.581 0.000 1.450 298 F CB 0.379 38.898 39.000 -0.802 0.000 1.114 298 F HN 0.085 nan 8.300 nan 0.000 0.560 299 E N 1.103 121.183 120.200 -0.199 0.000 2.042 299 E HA 0.157 4.504 4.350 -0.004 0.000 0.189 299 E C 0.148 176.694 176.600 -0.090 0.000 0.974 299 E CA 0.921 57.226 56.400 -0.159 0.000 0.806 299 E CB 0.259 29.879 29.700 -0.134 0.000 0.769 299 E HN 0.171 nan 8.360 nan 0.000 0.451 300 A N -0.350 122.488 122.820 0.029 0.000 2.605 300 A HA 0.530 4.847 4.320 -0.004 0.000 0.294 300 A C -1.742 176.158 177.584 0.526 0.000 1.062 300 A CA -0.615 51.523 52.037 0.170 0.000 0.682 300 A CB 0.729 19.790 19.000 0.101 0.000 1.278 300 A HN 0.256 nan 8.150 nan 0.000 0.410 301 Y N -1.158 119.491 120.300 0.582 0.000 2.512 301 Y HA 0.710 5.257 4.550 -0.004 0.000 0.348 301 Y C -0.714 175.375 175.900 0.315 0.000 0.990 301 Y CA -1.906 56.556 58.100 0.604 0.000 1.033 301 Y CB 1.232 40.087 38.460 0.657 0.000 1.259 301 Y HN 0.833 nan 8.280 nan 0.000 0.461 302 W N 5.653 126.867 121.300 -0.144 0.000 2.481 302 W HA 0.299 4.955 4.660 -0.005 0.000 0.320 302 W C -0.839 175.570 176.519 -0.184 0.000 1.209 302 W CA -0.247 56.709 57.345 -0.647 0.000 1.400 302 W CB 0.952 29.818 29.460 -0.990 0.000 1.361 302 W HN 0.927 nan 8.180 nan 0.000 0.456 303 E N 6.490 126.420 120.200 -0.450 0.000 2.105 303 E HA 0.235 4.582 4.350 -0.004 0.000 0.285 303 E C -0.700 175.538 176.600 -0.604 0.000 1.055 303 E CA -0.285 55.942 56.400 -0.289 0.000 0.843 303 E CB 0.511 30.146 29.700 -0.108 0.000 1.067 303 E HN 0.442 nan 8.360 nan 0.000 0.398 304 I N 6.566 126.879 120.570 -0.429 0.000 2.354 304 I HA 0.275 4.442 4.170 -0.004 0.000 0.292 304 I C -2.168 173.810 176.117 -0.230 0.000 0.989 304 I CA -2.807 58.273 61.300 -0.366 0.000 1.188 304 I CB 1.720 39.571 38.000 -0.249 0.000 1.342 304 I HN 0.383 nan 8.210 nan 0.000 0.457 305 P HA 0.030 nan 4.420 nan 0.000 0.264 305 P C 0.708 177.946 177.300 -0.104 0.000 1.236 305 P CA 0.128 63.143 63.100 -0.142 0.000 0.811 305 P CB 0.931 32.553 31.700 -0.129 0.000 0.840 306 A N 3.753 126.519 122.820 -0.089 0.000 1.969 306 A HA -0.306 4.012 4.320 -0.004 0.000 0.223 306 A C 2.241 179.791 177.584 -0.057 0.000 1.218 306 A CA 2.596 54.593 52.037 -0.067 0.000 0.667 306 A CB -1.578 17.389 19.000 -0.054 0.000 0.826 306 A HN 0.459 nan 8.150 nan 0.000 0.472 307 S N -2.062 113.605 115.700 -0.056 0.000 2.442 307 S HA -0.083 4.385 4.470 -0.004 0.000 0.236 307 S C 1.009 175.582 174.600 -0.044 0.000 1.007 307 S CA 0.684 58.856 58.200 -0.046 0.000 0.965 307 S CB -0.829 62.345 63.200 -0.044 0.000 0.773 307 S HN 0.712 nan 8.310 nan 0.000 0.504 308 C N 4.420 123.689 119.300 -0.051 0.000 2.514 308 C HA 0.315 4.772 4.460 -0.004 0.000 0.392 308 C C -0.796 174.173 174.990 -0.035 0.000 1.294 308 C CA -2.085 56.906 59.018 -0.044 0.000 1.957 308 C CB 0.722 28.430 27.740 -0.054 0.000 2.541 308 C HN 0.305 nan 8.230 nan 0.000 0.569 309 P HA 0.004 nan 4.420 nan 0.000 0.225 309 P C 0.571 177.864 177.300 -0.012 0.000 1.156 309 P CA 1.296 64.386 63.100 -0.016 0.000 0.787 309 P CB -0.009 31.683 31.700 -0.014 0.000 0.802 310 T N -3.958 110.588 114.554 -0.014 0.000 2.768 310 T HA 0.694 5.041 4.350 -0.004 0.000 0.268 310 T C 0.866 175.568 174.700 0.003 0.000 0.969 310 T CA -0.219 61.877 62.100 -0.007 0.000 1.008 310 T CB 1.062 69.927 68.868 -0.006 0.000 1.371 310 T HN -0.108 nan 8.240 nan 0.000 0.587 311 A N -0.153 122.687 122.820 0.033 0.000 2.503 311 A HA 0.546 4.864 4.320 -0.004 0.000 0.263 311 A C 1.812 179.537 177.584 0.236 0.000 1.258 311 A CA -0.188 51.931 52.037 0.136 0.000 0.936 311 A CB -0.655 18.418 19.000 0.123 0.000 1.070 311 A HN 0.571 nan 8.150 nan 0.000 0.522 312 V N 1.201 121.182 119.914 0.112 0.000 2.233 312 V HA -0.276 3.842 4.120 -0.004 0.000 0.247 312 V C 1.886 178.058 176.094 0.130 0.000 1.050 312 V CA 2.345 64.716 62.300 0.119 0.000 1.010 312 V CB -0.771 31.079 31.823 0.046 0.000 0.637 312 V HN 0.767 nan 8.190 nan 0.000 0.444 313 E N 1.055 121.268 120.200 0.022 0.000 2.428 313 E HA 0.161 4.508 4.350 -0.004 0.000 0.199 313 E C 0.981 177.454 176.600 -0.212 0.000 1.172 313 E CA 0.256 56.620 56.400 -0.060 0.000 0.941 313 E CB -0.494 29.162 29.700 -0.074 0.000 1.001 313 E HN 0.613 nan 8.360 nan 0.000 0.501 314 G N 2.055 110.679 108.800 -0.294 0.000 2.588 314 G HA2 0.342 4.299 3.960 -0.004 0.000 0.278 314 G HA3 0.342 4.299 3.960 -0.004 0.000 0.278 314 G C -0.073 173.946 174.900 -1.468 0.000 1.307 314 G CA -0.663 43.758 45.100 -1.132 0.000 1.016 314 G HN 0.293 nan 8.290 nan 0.000 0.503 315 R N -2.083 117.246 120.500 -1.950 0.000 2.664 315 R HA 0.268 4.605 4.340 -0.004 0.000 0.266 315 R C -2.005 173.839 176.300 -0.761 0.000 1.046 315 R CA -1.053 54.434 56.100 -1.021 0.000 0.885 315 R CB 0.787 30.814 30.300 -0.455 0.000 1.254 315 R HN 0.487 nan 8.270 nan 0.000 0.465 316 W N 1.719 122.969 121.300 -0.085 0.000 2.316 316 W HA 0.529 5.187 4.660 -0.002 0.000 0.321 316 W C -0.378 176.038 176.519 -0.171 0.000 1.203 316 W CA -0.264 57.101 57.345 0.034 0.000 1.214 316 W CB 1.863 31.418 29.460 0.158 0.000 1.169 316 W HN 0.226 nan 8.180 nan 0.000 0.561 317 V N 4.357 124.231 119.914 -0.068 0.000 2.638 317 V HA 0.292 4.409 4.120 -0.004 0.000 0.306 317 V C -0.152 175.792 176.094 -0.251 0.000 1.052 317 V CA -1.659 60.444 62.300 -0.328 0.000 0.885 317 V CB 1.551 32.872 31.823 -0.837 0.000 0.999 317 V HN 0.254 nan 8.190 nan 0.000 0.424 318 K N 3.118 123.463 120.400 -0.093 0.000 2.322 318 K HA 0.704 5.022 4.320 -0.004 0.000 0.283 318 K C 0.012 176.578 176.600 -0.056 0.000 1.042 318 K CA 0.096 56.351 56.287 -0.054 0.000 0.958 318 K CB 1.687 34.169 32.500 -0.031 0.000 0.984 318 K HN 0.869 nan 8.250 nan 0.000 0.473 319 A N 4.612 127.349 122.820 -0.138 0.000 2.340 319 A HA 0.500 4.817 4.320 -0.004 0.000 0.331 319 A C -2.256 175.064 177.584 -0.441 0.000 1.140 319 A CA -1.650 50.132 52.037 -0.424 0.000 0.801 319 A CB 0.807 19.351 19.000 -0.760 0.000 1.234 319 A HN 0.426 nan 8.150 nan 0.000 0.469 320 P HA 0.084 nan 4.420 nan 0.000 0.241 320 P C 0.815 177.877 177.300 -0.398 0.000 1.760 320 P CA 0.462 63.416 63.100 -0.245 0.000 1.081 320 P CB 0.088 31.835 31.700 0.079 0.000 1.975 321 G N 2.374 110.965 108.800 -0.348 0.000 2.396 321 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.214 321 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.214 321 G C 1.419 176.190 174.900 -0.215 0.000 1.166 321 G CA 0.317 45.230 45.100 -0.313 0.000 0.793 321 G HN 0.340 nan 8.290 nan 0.000 0.533 322 E N 1.151 121.277 120.200 -0.123 0.000 2.058 322 E HA -0.128 4.220 4.350 -0.004 0.000 0.194 322 E C 2.376 178.996 176.600 0.034 0.000 0.997 322 E CA 1.495 57.919 56.400 0.040 0.000 0.801 322 E CB -0.179 29.552 29.700 0.051 0.000 0.746 322 E HN 0.450 nan 8.360 nan 0.000 0.450 323 K N -0.285 120.080 120.400 -0.058 0.000 2.025 323 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 323 K C 2.207 178.598 176.600 -0.349 0.000 1.049 323 K CA 1.131 57.381 56.287 -0.062 0.000 0.933 323 K CB -0.412 32.145 32.500 0.095 0.000 0.714 323 K HN 0.130 nan 8.250 nan 0.000 0.438 324 L N 0.909 121.680 121.223 -0.753 0.000 1.990 324 L HA -0.178 4.159 4.340 -0.004 0.000 0.213 324 L C 1.934 178.359 176.870 -0.740 0.000 1.072 324 L CA 1.815 55.963 54.840 -1.153 0.000 0.755 324 L CB -0.560 40.857 42.059 -1.070 0.000 0.889 324 L HN 0.040 nan 8.230 nan 0.000 0.432 325 F N -0.789 118.717 119.950 -0.740 0.000 2.502 325 F HA -0.095 4.430 4.527 -0.003 0.000 0.298 325 F C 2.514 178.096 175.800 -0.364 0.000 1.111 325 F CA 0.703 58.218 58.000 -0.807 0.000 1.445 325 F CB -0.534 37.427 39.000 -1.731 0.000 1.081 325 F HN 0.213 nan 8.300 nan 0.000 0.558 326 Q N 0.182 119.995 119.800 0.020 0.000 2.083 326 Q HA -0.171 4.166 4.340 -0.004 0.000 0.198 326 Q C 2.232 178.277 176.000 0.074 0.000 0.969 326 Q CA 1.107 57.017 55.803 0.179 0.000 0.838 326 Q CB -0.267 28.565 28.738 0.156 0.000 0.900 326 Q HN 0.253 nan 8.270 nan 0.000 0.436 327 K N 1.010 121.401 120.400 -0.015 0.000 2.057 327 K HA -0.031 4.286 4.320 -0.004 0.000 0.206 327 K C 1.974 178.589 176.600 0.025 0.000 1.050 327 K CA 0.833 57.133 56.287 0.021 0.000 0.935 327 K CB -0.284 32.248 32.500 0.054 0.000 0.715 327 K HN 0.103 nan 8.250 nan 0.000 0.439 328 I N 0.466 121.002 120.570 -0.057 0.000 2.179 328 I HA -0.299 3.868 4.170 -0.004 0.000 0.242 328 I C 2.632 178.869 176.117 0.200 0.000 1.088 328 I CA 1.521 62.853 61.300 0.054 0.000 1.357 328 I CB -0.288 37.544 38.000 -0.280 0.000 1.051 328 I HN 0.368 nan 8.210 nan 0.000 0.409 329 Q N 1.171 121.043 119.800 0.119 0.000 2.167 329 Q HA -0.235 4.103 4.340 -0.004 0.000 0.202 329 Q C 1.998 178.082 176.000 0.141 0.000 0.970 329 Q CA 1.670 57.576 55.803 0.172 0.000 0.855 329 Q CB 0.074 28.948 28.738 0.226 0.000 0.911 329 Q HN 0.685 nan 8.270 nan 0.000 0.438 330 E N -1.203 119.058 120.200 0.101 0.000 2.216 330 E HA -0.085 4.262 4.350 -0.004 0.000 0.192 330 E C 1.703 178.307 176.600 0.006 0.000 0.988 330 E CA 1.036 57.469 56.400 0.056 0.000 0.834 330 E CB 0.010 29.738 29.700 0.046 0.000 0.772 330 E HN 0.156 nan 8.360 nan 0.000 0.479 331 V N -0.003 119.900 119.914 -0.018 0.000 2.535 331 V HA -0.085 4.032 4.120 -0.004 0.000 0.246 331 V C 1.315 177.177 176.094 -0.387 0.000 1.045 331 V CA 1.277 63.435 62.300 -0.236 0.000 1.058 331 V CB -0.373 31.232 31.823 -0.364 0.000 0.689 331 V HN 0.264 nan 8.190 nan 0.000 0.461 332 F N -0.098 119.854 119.950 0.004 0.000 2.704 332 F HA 0.505 5.029 4.527 -0.005 0.000 0.304 332 F C 1.933 177.748 175.800 0.024 0.000 1.094 332 F CA 0.622 58.630 58.000 0.014 0.000 1.275 332 F CB 0.083 39.090 39.000 0.012 0.000 1.073 332 F HN 0.216 nan 8.300 nan 0.000 0.586 333 G N 0.652 109.553 108.800 0.169 0.000 2.328 333 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.256 333 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.256 333 G C 0.295 175.275 174.900 0.134 0.000 1.014 333 G CA 0.691 45.862 45.100 0.120 0.000 0.620 333 G HN 0.490 nan 8.290 nan 0.000 0.530 334 E N -1.520 118.784 120.200 0.173 0.000 2.433 334 E HA 0.708 5.056 4.350 -0.004 0.000 0.273 334 E C -1.033 175.635 176.600 0.112 0.000 0.950 334 E CA -0.966 55.513 56.400 0.132 0.000 0.796 334 E CB 2.181 31.945 29.700 0.107 0.000 1.330 334 E HN 0.411 nan 8.360 nan 0.000 0.455 335 V N 1.783 121.744 119.914 0.078 0.000 2.384 335 V HA 0.256 4.374 4.120 -0.004 0.000 0.257 335 V C -2.224 173.873 176.094 0.006 0.000 0.969 335 V CA -1.136 61.178 62.300 0.022 0.000 0.910 335 V CB 0.920 32.813 31.823 0.116 0.000 1.150 335 V HN 0.606 nan 8.190 nan 0.000 0.481 336 P HA 0.126 nan 4.420 nan 0.000 0.238 336 P C -0.354 176.933 177.300 -0.021 0.000 1.729 336 P CA 0.355 63.450 63.100 -0.008 0.000 1.055 336 P CB 0.472 32.174 31.700 0.003 0.000 1.980 337 V N 3.326 123.234 119.914 -0.011 0.000 2.448 337 V HA 0.290 4.407 4.120 -0.004 0.000 0.295 337 V C 0.551 176.626 176.094 -0.033 0.000 1.025 337 V CA -0.828 61.470 62.300 -0.002 0.000 0.859 337 V CB 2.359 34.218 31.823 0.061 0.000 0.988 337 V HN 0.207 nan 8.190 nan 0.000 0.431 338 L N 4.443 125.648 121.223 -0.029 0.000 2.260 338 L HA 0.622 4.959 4.340 -0.004 0.000 0.289 338 L C 0.693 177.511 176.870 -0.086 0.000 1.057 338 L CA -0.316 54.490 54.840 -0.056 0.000 0.811 338 L CB 1.294 43.345 42.059 -0.012 0.000 1.184 338 L HN 0.775 nan 8.230 nan 0.000 0.429 339 A N 3.517 126.188 122.820 -0.248 0.000 2.362 339 A HA 0.200 4.518 4.320 -0.004 0.000 0.276 339 A C 0.233 177.722 177.584 -0.158 0.000 1.153 339 A CA -0.321 51.452 52.037 -0.440 0.000 0.813 339 A CB 0.352 18.683 19.000 -1.115 0.000 1.081 339 A HN 0.660 nan 8.150 nan 0.000 0.507 340 E N 3.088 123.309 120.200 0.035 0.000 1.986 340 E HA 0.067 4.414 4.350 -0.004 0.000 0.264 340 E C -0.768 175.918 176.600 0.142 0.000 1.023 340 E CA -0.310 56.144 56.400 0.091 0.000 0.834 340 E CB 0.383 30.171 29.700 0.147 0.000 1.111 340 E HN 0.674 nan 8.360 nan 0.000 0.417 341 D N 4.832 125.283 120.400 0.084 0.000 2.643 341 D HA 0.075 4.712 4.640 -0.004 0.000 0.244 341 D C 0.746 177.124 176.300 0.131 0.000 1.257 341 D CA -0.347 53.723 54.000 0.115 0.000 0.831 341 D CB -0.085 40.748 40.800 0.055 0.000 1.043 341 D HN 0.281 nan 8.370 nan 0.000 0.488 342 L N 0.425 121.750 121.223 0.169 0.000 2.367 342 L HA 0.325 4.662 4.340 -0.004 0.000 0.215 342 L C 1.602 178.598 176.870 0.209 0.000 1.197 342 L CA 0.759 55.751 54.840 0.253 0.000 0.836 342 L CB -0.447 41.763 42.059 0.253 0.000 1.242 342 L HN 0.360 nan 8.230 nan 0.000 0.553 343 G N -0.772 108.160 108.800 0.219 0.000 2.806 343 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.236 343 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.236 343 G C -0.614 174.352 174.900 0.110 0.000 1.387 343 G CA -0.530 44.656 45.100 0.142 0.000 0.884 343 G HN 0.482 nan 8.290 nan 0.000 0.560 344 V N 1.851 121.814 119.914 0.083 0.000 2.470 344 V HA 0.456 4.574 4.120 -0.004 0.000 0.276 344 V C 0.984 177.104 176.094 0.043 0.000 1.040 344 V CA 0.330 62.660 62.300 0.049 0.000 1.008 344 V CB 0.679 32.521 31.823 0.032 0.000 0.990 344 V HN 1.060 nan 8.190 nan 0.000 0.477 345 I N 2.091 122.667 120.570 0.010 0.000 2.499 345 I HA 0.483 4.651 4.170 -0.004 0.000 0.288 345 I C -0.218 175.869 176.117 -0.050 0.000 1.048 345 I CA -0.451 60.844 61.300 -0.009 0.000 1.062 345 I CB 1.166 39.180 38.000 0.025 0.000 1.238 345 I HN 0.522 nan 8.210 nan 0.000 0.426 346 T N 5.861 120.355 114.554 -0.100 0.000 2.868 346 T HA 0.344 4.692 4.350 -0.004 0.000 0.292 346 T C -1.624 173.027 174.700 -0.081 0.000 1.028 346 T CA -0.931 61.098 62.100 -0.118 0.000 1.059 346 T CB 1.025 69.774 68.868 -0.198 0.000 0.991 346 T HN 0.543 nan 8.240 nan 0.000 0.531 347 P HA -0.058 nan 4.420 nan 0.000 0.216 347 P C 1.082 178.350 177.300 -0.053 0.000 1.150 347 P CA 1.023 64.091 63.100 -0.054 0.000 0.837 347 P CB 0.129 31.797 31.700 -0.052 0.000 0.786 348 E N -0.916 119.241 120.200 -0.071 0.000 2.160 348 E HA -0.132 4.215 4.350 -0.004 0.000 0.195 348 E C 1.887 178.454 176.600 -0.056 0.000 0.991 348 E CA 0.933 57.292 56.400 -0.069 0.000 0.810 348 E CB -1.109 28.537 29.700 -0.090 0.000 0.742 348 E HN 0.102 nan 8.360 nan 0.000 0.466 349 V N 0.891 120.777 119.914 -0.047 0.000 2.283 349 V HA -0.224 3.893 4.120 -0.004 0.000 0.243 349 V C 1.930 178.054 176.094 0.050 0.000 1.039 349 V CA 1.902 64.205 62.300 0.005 0.000 1.016 349 V CB -0.552 31.284 31.823 0.022 0.000 0.650 349 V HN 0.242 nan 8.190 nan 0.000 0.449 350 E N 0.864 121.073 120.200 0.015 0.000 2.097 350 E HA -0.268 4.080 4.350 -0.004 0.000 0.196 350 E C 2.279 178.874 176.600 -0.009 0.000 1.000 350 E CA 1.492 57.893 56.400 0.002 0.000 0.804 350 E CB -0.409 29.282 29.700 -0.014 0.000 0.740 350 E HN 0.602 nan 8.360 nan 0.000 0.454 351 A N 1.331 124.140 122.820 -0.017 0.000 1.877 351 A HA -0.181 4.136 4.320 -0.004 0.000 0.216 351 A C 2.203 179.776 177.584 -0.018 0.000 1.186 351 A CA 1.235 53.254 52.037 -0.029 0.000 0.620 351 A CB -0.641 18.337 19.000 -0.037 0.000 0.822 351 A HN 0.221 nan 8.150 nan 0.000 0.443 352 L N 0.020 121.246 121.223 0.005 0.000 1.970 352 L HA -0.175 4.163 4.340 -0.004 0.000 0.212 352 L C 2.536 179.450 176.870 0.072 0.000 1.071 352 L CA 2.608 57.470 54.840 0.038 0.000 0.751 352 L CB -0.694 41.324 42.059 -0.069 0.000 0.889 352 L HN 0.502 nan 8.230 nan 0.000 0.432 353 R N -0.599 119.934 120.500 0.055 0.000 2.096 353 R HA -0.208 4.129 4.340 -0.004 0.000 0.240 353 R C 1.840 178.087 176.300 -0.088 0.000 1.139 353 R CA 2.205 58.247 56.100 -0.096 0.000 0.952 353 R CB -0.522 29.667 30.300 -0.186 0.000 0.854 353 R HN 0.519 nan 8.270 nan 0.000 0.436 354 D N -0.384 119.974 120.400 -0.070 0.000 2.234 354 D HA -0.116 4.522 4.640 -0.004 0.000 0.205 354 D C 1.854 178.082 176.300 -0.120 0.000 0.962 354 D CA 0.559 54.495 54.000 -0.107 0.000 0.855 354 D CB -0.142 40.608 40.800 -0.083 0.000 0.951 354 D HN 0.294 nan 8.370 nan 0.000 0.500 355 R N -0.121 120.312 120.500 -0.112 0.000 2.237 355 R HA -0.072 4.266 4.340 -0.004 0.000 0.219 355 R C 0.646 176.617 176.300 -0.548 0.000 1.080 355 R CA 0.750 56.664 56.100 -0.312 0.000 0.995 355 R CB 0.033 30.110 30.300 -0.372 0.000 0.875 355 R HN 0.072 nan 8.270 nan 0.000 0.462 356 F N -0.701 119.166 119.950 -0.137 0.000 2.698 356 F HA 0.360 4.886 4.527 -0.002 0.000 0.304 356 F C 1.002 176.739 175.800 -0.104 0.000 1.108 356 F CA 0.074 58.017 58.000 -0.095 0.000 1.263 356 F CB 1.089 40.046 39.000 -0.071 0.000 1.013 356 F HN 0.073 nan 8.300 nan 0.000 0.532 357 G N 1.902 110.677 108.800 -0.040 0.000 2.356 357 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.296 357 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.296 357 G C -0.061 174.782 174.900 -0.095 0.000 1.022 357 G CA -0.117 44.918 45.100 -0.108 0.000 0.961 357 G HN 0.355 nan 8.290 nan 0.000 0.510 358 L N 1.523 122.681 121.223 -0.108 0.000 2.265 358 L HA 0.353 4.690 4.340 -0.004 0.000 0.288 358 L C -1.289 175.464 176.870 -0.196 0.000 1.058 358 L CA -2.119 52.630 54.840 -0.151 0.000 0.809 358 L CB 1.086 43.002 42.059 -0.240 0.000 1.179 358 L HN 0.044 nan 8.230 nan 0.000 0.429 359 P HA 0.073 nan 4.420 nan 0.000 0.268 359 P C -0.118 177.095 177.300 -0.144 0.000 1.205 359 P CA -0.018 63.010 63.100 -0.120 0.000 0.771 359 P CB 1.354 33.001 31.700 -0.089 0.000 0.858 360 G N 2.118 110.856 108.800 -0.102 0.000 2.702 360 G HA2 0.664 4.621 3.960 -0.004 0.000 0.254 360 G HA3 0.664 4.621 3.960 -0.004 0.000 0.254 360 G C -0.694 174.189 174.900 -0.029 0.000 1.380 360 G CA -0.904 44.137 45.100 -0.098 0.000 1.042 360 G HN 0.432 nan 8.290 nan 0.000 0.557 361 M N -0.178 119.429 119.600 0.013 0.000 2.602 361 M HA 0.489 4.966 4.480 -0.004 0.000 0.312 361 M C -1.043 175.337 176.300 0.134 0.000 1.181 361 M CA -0.780 54.576 55.300 0.094 0.000 0.910 361 M CB 2.657 35.298 32.600 0.068 0.000 1.723 361 M HN 0.117 nan 8.290 nan 0.000 0.459 362 K N 2.446 122.946 120.400 0.168 0.000 2.652 362 K HA 0.489 4.806 4.320 -0.004 0.000 0.249 362 K C -1.690 175.029 176.600 0.198 0.000 0.986 362 K CA -0.417 56.013 56.287 0.237 0.000 0.867 362 K CB 2.076 34.410 32.500 -0.277 0.000 1.201 362 K HN 0.478 nan 8.250 nan 0.000 0.450 363 V N 4.936 124.852 119.914 0.002 0.000 2.398 363 V HA 0.286 4.404 4.120 -0.004 0.000 0.286 363 V C 1.742 177.547 176.094 -0.481 0.000 1.026 363 V CA -0.574 61.494 62.300 -0.388 0.000 0.868 363 V CB 1.418 32.778 31.823 -0.772 0.000 0.982 363 V HN 0.649 nan 8.190 nan 0.000 0.443 364 L N 2.542 123.547 121.223 -0.363 0.000 2.072 364 L HA -0.112 4.225 4.340 -0.004 0.000 0.205 364 L C 2.348 178.926 176.870 -0.486 0.000 1.079 364 L CA 1.219 55.858 54.840 -0.334 0.000 0.752 364 L CB -0.354 41.563 42.059 -0.237 0.000 0.906 364 L HN 0.718 nan 8.230 nan 0.000 0.436 365 Q N -0.370 118.917 119.800 -0.855 0.000 2.389 365 Q HA -0.203 4.134 4.340 -0.004 0.000 0.213 365 Q C 1.828 177.507 176.000 -0.535 0.000 0.989 365 Q CA 1.575 56.577 55.803 -1.335 0.000 0.891 365 Q CB -0.097 27.647 28.738 -1.657 0.000 0.923 365 Q HN 0.567 nan 8.270 nan 0.000 0.455 366 F N -1.775 117.928 119.950 -0.413 0.000 2.717 366 F HA 0.221 4.745 4.527 -0.005 0.000 0.295 366 F C 1.919 177.712 175.800 -0.012 0.000 1.117 366 F CA -0.295 57.578 58.000 -0.212 0.000 1.361 366 F CB 0.316 38.975 39.000 -0.569 0.000 1.112 366 F HN -0.020 nan 8.300 nan 0.000 0.594 367 A N -0.247 122.557 122.820 -0.026 0.000 2.248 367 A HA -0.040 4.277 4.320 -0.004 0.000 0.210 367 A C 0.811 178.110 177.584 -0.475 0.000 1.174 367 A CA 1.005 52.868 52.037 -0.289 0.000 0.750 367 A CB -1.093 17.492 19.000 -0.692 0.000 0.780 367 A HN 0.457 nan 8.150 nan 0.000 0.478 368 F N -0.768 119.379 119.950 0.329 0.000 2.781 368 F HA 0.126 4.651 4.527 -0.004 0.000 0.322 368 F C 1.199 177.264 175.800 0.442 0.000 1.108 368 F CA -0.271 58.032 58.000 0.505 0.000 1.179 368 F CB 0.501 39.754 39.000 0.421 0.000 1.072 368 F HN 0.297 nan 8.300 nan 0.000 0.545 369 D N -0.891 119.787 120.400 0.462 0.000 2.349 369 D HA -0.036 4.602 4.640 -0.004 0.000 0.224 369 D C 0.541 176.986 176.300 0.242 0.000 1.029 369 D CA 0.726 54.932 54.000 0.343 0.000 0.879 369 D CB 0.599 41.547 40.800 0.248 0.000 0.906 369 D HN 0.268 nan 8.370 nan 0.000 0.528 370 D N -0.798 119.719 120.400 0.193 0.000 4.259 370 D HA 0.341 4.978 4.640 -0.004 0.000 0.281 370 D C -0.191 176.053 176.300 -0.093 0.000 1.637 370 D CA -0.259 53.777 54.000 0.061 0.000 0.993 370 D CB 1.003 41.821 40.800 0.031 0.000 1.417 370 D HN 0.072 nan 8.370 nan 0.000 0.663 371 G N 0.134 108.887 108.800 -0.079 0.000 2.601 371 G HA2 0.390 4.347 3.960 -0.004 0.000 0.317 371 G HA3 0.390 4.347 3.960 -0.004 0.000 0.317 371 G C 0.958 175.892 174.900 0.056 0.000 1.246 371 G CA -0.309 44.715 45.100 -0.126 0.000 1.012 371 G HN 0.316 nan 8.290 nan 0.000 0.494 372 M N -0.353 119.356 119.600 0.182 0.000 2.521 372 M HA -0.082 4.395 4.480 -0.004 0.000 0.260 372 M C 1.938 178.427 176.300 0.315 0.000 1.068 372 M CA 1.102 56.642 55.300 0.401 0.000 1.060 372 M CB -0.832 31.993 32.600 0.375 0.000 1.398 372 M HN 0.633 nan 8.290 nan 0.000 0.473 373 E N -0.054 120.238 120.200 0.154 0.000 2.347 373 E HA -0.037 4.311 4.350 -0.004 0.000 0.196 373 E C 0.762 177.367 176.600 0.008 0.000 1.008 373 E CA -0.076 56.369 56.400 0.075 0.000 0.852 373 E CB -0.378 29.345 29.700 0.039 0.000 0.783 373 E HN 0.331 nan 8.360 nan 0.000 0.505 374 N N 1.887 120.606 118.700 0.032 0.000 2.256 374 N HA -0.089 4.648 4.740 -0.004 0.000 0.277 374 N C -1.860 173.577 175.510 -0.123 0.000 1.362 374 N CA -0.568 52.477 53.050 -0.008 0.000 0.861 374 N CB 0.723 39.242 38.487 0.052 0.000 1.136 374 N HN -0.068 nan 8.380 nan 0.000 0.492 375 P HA -0.096 nan 4.420 nan 0.000 0.219 375 P C 0.504 177.653 177.300 -0.253 0.000 1.146 375 P CA 1.217 64.136 63.100 -0.301 0.000 0.808 375 P CB 0.017 31.447 31.700 -0.449 0.000 0.779 376 F N -1.503 118.454 119.950 0.011 0.000 2.769 376 F HA 0.102 4.627 4.527 -0.003 0.000 0.304 376 F C 0.934 176.642 175.800 -0.153 0.000 1.158 376 F CA -0.218 57.825 58.000 0.072 0.000 1.398 376 F CB -0.403 38.606 39.000 0.015 0.000 1.094 376 F HN -0.187 nan 8.300 nan 0.000 0.553 377 L N 1.347 122.401 121.223 -0.282 0.000 2.275 377 L HA 0.227 4.564 4.340 -0.004 0.000 0.288 377 L C -1.341 174.944 176.870 -0.974 0.000 1.046 377 L CA -1.961 52.528 54.840 -0.586 0.000 0.805 377 L CB 1.110 42.909 42.059 -0.433 0.000 1.193 377 L HN -0.176 nan 8.230 nan 0.000 0.426 378 P HA -0.259 nan 4.420 nan 0.000 0.219 378 P C 1.143 178.171 177.300 -0.455 0.000 1.153 378 P CA 1.555 64.010 63.100 -1.075 0.000 0.865 378 P CB -0.113 31.017 31.700 -0.949 0.000 0.788 379 H N -2.929 116.143 119.070 0.003 0.000 2.556 379 H HA 0.180 4.733 4.556 -0.005 0.000 0.268 379 H C 0.670 176.015 175.328 0.028 0.000 0.996 379 H CA 0.564 56.736 56.048 0.207 0.000 1.157 379 H CB -0.714 29.273 29.762 0.376 0.000 1.355 379 H HN 0.166 nan 8.280 nan 0.000 0.597 380 N N 0.369 118.724 118.700 -0.575 0.000 2.184 380 N HA -0.004 4.733 4.740 -0.004 0.000 0.206 380 N C -0.643 174.809 175.510 -0.098 0.000 1.151 380 N CA -0.134 52.696 53.050 -0.366 0.000 0.878 380 N CB 0.396 38.613 38.487 -0.450 0.000 1.014 380 N HN 0.153 nan 8.380 nan 0.000 0.512 381 Y N 1.655 121.897 120.300 -0.097 0.000 2.326 381 Y HA 0.334 4.880 4.550 -0.005 0.000 0.333 381 Y C -1.575 174.254 175.900 -0.118 0.000 1.240 381 Y CA -2.829 55.219 58.100 -0.088 0.000 1.365 381 Y CB -0.723 37.712 38.460 -0.041 0.000 1.289 381 Y HN -0.085 nan 8.280 nan 0.000 0.548 382 P HA 0.102 nan 4.420 nan 0.000 0.269 382 P C 0.025 177.129 177.300 -0.327 0.000 1.215 382 P CA 0.287 63.204 63.100 -0.305 0.000 0.780 382 P CB 0.850 32.150 31.700 -0.667 0.000 0.898 383 A N 2.422 125.067 122.820 -0.292 0.000 1.898 383 A HA -0.219 4.098 4.320 -0.004 0.000 0.216 383 A C 1.719 179.233 177.584 -0.117 0.000 1.181 383 A CA 1.932 53.888 52.037 -0.135 0.000 0.620 383 A CB -1.871 17.095 19.000 -0.057 0.000 0.819 383 A HN 0.814 nan 8.150 nan 0.000 0.442 384 H N -1.633 117.452 119.070 0.025 0.000 2.539 384 H HA 0.202 4.755 4.556 -0.006 0.000 0.292 384 H C 1.420 176.755 175.328 0.012 0.000 1.069 384 H CA 0.696 56.751 56.048 0.012 0.000 1.244 384 H CB -1.192 28.568 29.762 -0.003 0.000 1.365 384 H HN 0.700 nan 8.280 nan 0.000 0.575 385 G N 0.558 109.394 108.800 0.059 0.000 2.205 385 G HA2 -0.449 3.509 3.960 -0.004 0.000 0.269 385 G HA3 -0.449 3.509 3.960 -0.004 0.000 0.269 385 G C 0.700 175.695 174.900 0.158 0.000 0.977 385 G CA 0.397 45.553 45.100 0.093 0.000 0.652 385 G HN 0.601 nan 8.290 nan 0.000 0.539 386 R N 0.197 120.952 120.500 0.426 0.000 4.559 386 R HA 0.388 4.725 4.340 -0.004 0.000 0.177 386 R C 0.275 176.633 176.300 0.097 0.000 1.875 386 R CA 0.701 56.900 56.100 0.165 0.000 1.509 386 R CB -0.194 30.057 30.300 -0.083 0.000 1.395 386 R HN 0.753 nan 8.270 nan 0.000 0.830 387 V N -3.215 116.707 119.914 0.014 0.000 3.120 387 V HA 0.526 4.643 4.120 -0.004 0.000 0.303 387 V C -0.541 175.481 176.094 -0.119 0.000 1.238 387 V CA -1.122 61.138 62.300 -0.067 0.000 1.008 387 V CB 2.400 34.141 31.823 -0.137 0.000 1.064 387 V HN -0.104 nan 8.190 nan 0.000 0.434 388 V N 2.764 122.621 119.914 -0.096 0.000 2.459 388 V HA 0.632 4.749 4.120 -0.004 0.000 0.295 388 V C -0.033 176.019 176.094 -0.070 0.000 1.029 388 V CA -0.603 61.629 62.300 -0.112 0.000 0.874 388 V CB 1.651 33.439 31.823 -0.057 0.000 0.985 388 V HN 0.988 nan 8.190 nan 0.000 0.438 389 V N 6.555 126.380 119.914 -0.148 0.000 2.394 389 V HA 0.585 4.703 4.120 -0.004 0.000 0.282 389 V C -1.294 174.812 176.094 0.020 0.000 1.031 389 V CA -0.115 62.173 62.300 -0.019 0.000 0.881 389 V CB 1.062 32.909 31.823 0.040 0.000 0.982 389 V HN 0.737 nan 8.190 nan 0.000 0.451 390 Y N 3.747 124.069 120.300 0.036 0.000 2.393 390 Y HA 0.392 4.939 4.550 -0.005 0.000 0.341 390 Y C 1.570 177.402 175.900 -0.114 0.000 0.988 390 Y CA -0.153 57.976 58.100 0.048 0.000 1.078 390 Y CB 2.272 40.710 38.460 -0.036 0.000 1.203 390 Y HN 0.778 nan 8.280 nan 0.000 0.453 391 T N -0.917 113.602 114.554 -0.057 0.000 2.777 391 T HA 0.239 4.586 4.350 -0.004 0.000 0.266 391 T C 0.753 175.236 174.700 -0.361 0.000 1.040 391 T CA 0.963 62.863 62.100 -0.333 0.000 1.141 391 T CB -0.261 68.319 68.868 -0.480 0.000 0.868 391 T HN 0.894 nan 8.240 nan 0.000 0.444 392 G N 0.859 109.521 108.800 -0.230 0.000 2.717 392 G HA2 0.470 4.428 3.960 -0.004 0.000 0.300 392 G HA3 0.470 4.428 3.960 -0.004 0.000 0.300 392 G C -0.392 174.414 174.900 -0.156 0.000 1.424 392 G CA -0.298 44.605 45.100 -0.329 0.000 1.033 392 G HN 0.490 nan 8.290 nan 0.000 0.577 393 T N -0.696 113.722 114.554 -0.226 0.000 2.753 393 T HA 0.264 4.611 4.350 -0.004 0.000 0.309 393 T C 1.834 176.485 174.700 -0.082 0.000 1.043 393 T CA 0.574 62.601 62.100 -0.120 0.000 0.964 393 T CB 0.607 69.322 68.868 -0.255 0.000 1.206 393 T HN 0.881 nan 8.240 nan 0.000 0.528 394 H N -0.177 118.864 119.070 -0.048 0.000 2.421 394 H HA -0.030 4.523 4.556 -0.005 0.000 0.298 394 H C 0.801 176.068 175.328 -0.103 0.000 1.087 394 H CA 1.521 57.566 56.048 -0.004 0.000 1.330 394 H CB -0.718 29.141 29.762 0.160 0.000 1.388 394 H HN 0.579 nan 8.280 nan 0.000 0.526 395 D N 0.924 120.800 120.400 -0.873 0.000 2.324 395 D HA 0.054 4.691 4.640 -0.004 0.000 0.235 395 D C -0.284 175.805 176.300 -0.351 0.000 1.095 395 D CA 0.157 53.790 54.000 -0.611 0.000 0.871 395 D CB -0.144 40.282 40.800 -0.623 0.000 0.906 395 D HN 0.480 nan 8.370 nan 0.000 0.522 396 N N 0.051 118.553 118.700 -0.330 0.000 2.402 396 N HA 0.131 4.868 4.740 -0.004 0.000 0.294 396 N C -0.479 174.862 175.510 -0.281 0.000 1.203 396 N CA -0.727 52.144 53.050 -0.298 0.000 0.838 396 N CB 1.740 40.002 38.487 -0.375 0.000 1.306 396 N HN -0.207 nan 8.380 nan 0.000 0.510 397 D N -0.047 120.195 120.400 -0.263 0.000 2.344 397 D HA 0.068 4.706 4.640 -0.004 0.000 0.244 397 D C -0.210 175.978 176.300 -0.188 0.000 1.134 397 D CA -0.108 53.747 54.000 -0.241 0.000 0.930 397 D CB 0.745 41.425 40.800 -0.201 0.000 1.175 397 D HN 0.578 nan 8.370 nan 0.000 0.437 398 T N 0.261 114.701 114.554 -0.189 0.000 2.946 398 T HA 0.002 4.349 4.350 -0.004 0.000 0.311 398 T C 1.481 176.130 174.700 -0.085 0.000 1.063 398 T CA -0.240 61.751 62.100 -0.182 0.000 1.139 398 T CB 0.436 69.180 68.868 -0.206 0.000 0.994 398 T HN 0.356 nan 8.240 nan 0.000 0.547 399 T N 2.123 116.607 114.554 -0.116 0.000 2.685 399 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 399 T C 1.783 176.565 174.700 0.136 0.000 1.034 399 T CA 1.562 63.646 62.100 -0.026 0.000 1.149 399 T CB -0.428 68.335 68.868 -0.175 0.000 0.860 399 T HN 0.567 nan 8.240 nan 0.000 0.449 400 L N 1.396 122.630 121.223 0.019 0.000 1.994 400 L HA 0.115 4.452 4.340 -0.004 0.000 0.208 400 L C 2.624 179.532 176.870 0.063 0.000 1.071 400 L CA 2.225 57.090 54.840 0.042 0.000 0.745 400 L CB -1.262 40.794 42.059 -0.005 0.000 0.892 400 L HN 0.275 nan 8.230 nan 0.000 0.431 401 G N -1.680 107.128 108.800 0.013 0.000 2.470 401 G HA2 -0.344 3.613 3.960 -0.004 0.000 0.220 401 G HA3 -0.344 3.613 3.960 -0.004 0.000 0.220 401 G C 1.282 176.189 174.900 0.010 0.000 1.121 401 G CA 0.713 45.803 45.100 -0.017 0.000 0.766 401 G HN 0.660 nan 8.290 nan 0.000 0.553 402 W N 0.102 121.339 121.300 -0.105 0.000 2.444 402 W HA 0.043 4.701 4.660 -0.004 0.000 0.308 402 W C 2.112 178.611 176.519 -0.033 0.000 1.183 402 W CA 1.067 58.357 57.345 -0.092 0.000 1.340 402 W CB -0.550 28.840 29.460 -0.115 0.000 1.138 402 W HN 0.124 nan 8.180 nan 0.000 0.510 403 Y N 1.833 121.988 120.300 -0.243 0.000 2.384 403 Y HA -0.155 4.393 4.550 -0.005 0.000 0.289 403 Y C 2.126 177.785 175.900 -0.401 0.000 1.152 403 Y CA 2.004 59.792 58.100 -0.519 0.000 1.258 403 Y CB -0.393 37.943 38.460 -0.207 0.000 0.979 403 Y HN -0.020 nan 8.280 nan 0.000 0.549 404 R N -1.109 119.240 120.500 -0.251 0.000 2.299 404 R HA 0.024 4.361 4.340 -0.004 0.000 0.197 404 R C 1.241 177.382 176.300 -0.266 0.000 0.971 404 R CA 1.290 57.244 56.100 -0.243 0.000 1.030 404 R CB -0.063 30.173 30.300 -0.106 0.000 0.932 404 R HN 0.444 nan 8.270 nan 0.000 0.477 405 T N -4.199 110.154 114.554 -0.335 0.000 3.087 405 T HA 0.345 4.693 4.350 -0.004 0.000 0.283 405 T C 0.485 174.975 174.700 -0.349 0.000 0.956 405 T CA -0.285 61.655 62.100 -0.267 0.000 0.894 405 T CB 0.575 69.343 68.868 -0.167 0.000 1.160 405 T HN 0.078 nan 8.240 nan 0.000 0.532 406 A N 2.732 125.190 122.820 -0.603 0.000 2.407 406 A HA 0.569 4.886 4.320 -0.004 0.000 0.248 406 A C 0.962 178.330 177.584 -0.359 0.000 1.082 406 A CA -0.032 51.622 52.037 -0.638 0.000 0.785 406 A CB -0.120 18.161 19.000 -1.199 0.000 1.020 406 A HN 0.699 nan 8.150 nan 0.000 0.489 407 T N 0.481 114.927 114.554 -0.180 0.000 2.903 407 T HA 0.235 4.582 4.350 -0.004 0.000 0.314 407 T C -1.744 172.909 174.700 -0.078 0.000 1.078 407 T CA -0.660 61.394 62.100 -0.077 0.000 1.114 407 T CB 0.366 69.252 68.868 0.031 0.000 0.987 407 T HN 0.376 nan 8.240 nan 0.000 0.548 408 P HA -0.183 nan 4.420 nan 0.000 0.216 408 P C 1.346 178.677 177.300 0.053 0.000 1.153 408 P CA 1.515 64.597 63.100 -0.030 0.000 0.858 408 P CB -0.154 31.544 31.700 -0.003 0.000 0.789 409 H N 0.371 119.455 119.070 0.023 0.000 2.319 409 H HA -0.164 4.389 4.556 -0.005 0.000 0.297 409 H C 1.739 177.180 175.328 0.188 0.000 1.097 409 H CA 2.086 58.187 56.048 0.088 0.000 1.285 409 H CB -0.498 29.302 29.762 0.062 0.000 1.368 409 H HN 0.196 nan 8.280 nan 0.000 0.495 410 E N 0.476 120.738 120.200 0.103 0.000 2.031 410 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 410 E C 2.262 178.872 176.600 0.017 0.000 0.994 410 E CA 1.255 57.749 56.400 0.157 0.000 0.800 410 E CB -0.057 29.760 29.700 0.194 0.000 0.752 410 E HN 0.515 nan 8.360 nan 0.000 0.447 411 K N 0.697 121.052 120.400 -0.075 0.000 2.074 411 K HA -0.193 4.125 4.320 -0.004 0.000 0.209 411 K C 2.242 178.904 176.600 0.103 0.000 1.048 411 K CA 1.386 57.672 56.287 -0.003 0.000 0.926 411 K CB -0.235 32.126 32.500 -0.232 0.000 0.713 411 K HN 0.090 nan 8.250 nan 0.000 0.444 412 A N 1.382 124.241 122.820 0.065 0.000 1.855 412 A HA -0.122 4.195 4.320 -0.004 0.000 0.213 412 A C 1.971 179.627 177.584 0.120 0.000 1.195 412 A CA 0.849 52.942 52.037 0.093 0.000 0.610 412 A CB -0.748 18.306 19.000 0.091 0.000 0.837 412 A HN 0.342 nan 8.150 nan 0.000 0.444 413 F N 0.434 120.344 119.950 -0.068 0.000 2.236 413 F HA -0.209 4.315 4.527 -0.005 0.000 0.302 413 F C 2.020 177.922 175.800 0.169 0.000 1.073 413 F CA 1.740 59.737 58.000 -0.005 0.000 1.336 413 F CB -0.309 38.569 39.000 -0.202 0.000 1.040 413 F HN 0.300 nan 8.300 nan 0.000 0.507 414 M N -0.001 119.494 119.600 -0.174 0.000 2.073 414 M HA -0.047 4.430 4.480 -0.004 0.000 0.259 414 M C 2.439 178.698 176.300 -0.067 0.000 1.079 414 M CA 1.991 57.015 55.300 -0.461 0.000 1.131 414 M CB -0.561 31.497 32.600 -0.902 0.000 1.316 414 M HN 0.115 nan 8.290 nan 0.000 0.415 415 A N 0.470 123.314 122.820 0.040 0.000 1.986 415 A HA -0.256 4.061 4.320 -0.004 0.000 0.220 415 A C 2.020 179.626 177.584 0.036 0.000 1.171 415 A CA 2.191 54.263 52.037 0.059 0.000 0.640 415 A CB -0.806 18.176 19.000 -0.029 0.000 0.811 415 A HN 0.636 nan 8.150 nan 0.000 0.451 416 R N -1.702 118.834 120.500 0.060 0.000 2.148 416 R HA -0.119 4.218 4.340 -0.004 0.000 0.227 416 R C 1.734 178.099 176.300 0.108 0.000 1.103 416 R CA 1.918 58.073 56.100 0.091 0.000 0.983 416 R CB -0.846 29.557 30.300 0.170 0.000 0.874 416 R HN 0.610 nan 8.270 nan 0.000 0.451 417 Y N -0.223 120.049 120.300 -0.048 0.000 2.262 417 Y HA 0.143 4.690 4.550 -0.005 0.000 0.295 417 Y C 1.709 177.673 175.900 0.105 0.000 1.121 417 Y CA 1.185 59.281 58.100 -0.006 0.000 1.144 417 Y CB 0.021 38.387 38.460 -0.156 0.000 1.043 417 Y HN -0.025 nan 8.280 nan 0.000 0.528 418 L N -0.132 121.236 121.223 0.242 0.000 2.129 418 L HA -0.303 4.034 4.340 -0.004 0.000 0.212 418 L C 2.663 179.604 176.870 0.118 0.000 1.087 418 L CA 1.241 56.187 54.840 0.178 0.000 0.757 418 L CB -0.881 41.277 42.059 0.166 0.000 0.896 418 L HN 0.369 nan 8.230 nan 0.000 0.434 419 A N 0.052 122.911 122.820 0.064 0.000 1.858 419 A HA -0.231 4.086 4.320 -0.004 0.000 0.216 419 A C 1.813 179.400 177.584 0.005 0.000 1.190 419 A CA 1.937 53.984 52.037 0.017 0.000 0.617 419 A CB -0.606 18.389 19.000 -0.008 0.000 0.827 419 A HN 0.359 nan 8.150 nan 0.000 0.443 420 D N -1.678 118.716 120.400 -0.010 0.000 2.315 420 D HA -0.158 4.480 4.640 -0.004 0.000 0.211 420 D C 0.404 176.593 176.300 -0.185 0.000 0.977 420 D CA 0.913 54.847 54.000 -0.110 0.000 0.894 420 D CB -0.246 40.444 40.800 -0.183 0.000 0.910 420 D HN 0.757 nan 8.370 nan 0.000 0.490 421 W N -0.005 121.160 121.300 -0.224 0.000 2.693 421 W HA 0.452 5.109 4.660 -0.005 0.000 0.415 421 W C 1.226 177.663 176.519 -0.136 0.000 0.932 421 W CA -0.367 56.874 57.345 -0.173 0.000 2.200 421 W CB -0.084 29.283 29.460 -0.155 0.000 1.188 421 W HN -0.032 nan 8.180 nan 0.000 0.665 422 G N 1.438 110.253 108.800 0.025 0.000 2.225 422 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.267 422 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.267 422 G C -0.095 174.805 174.900 -0.000 0.000 1.024 422 G CA 0.176 45.274 45.100 -0.003 0.000 0.784 422 G HN 0.306 nan 8.290 nan 0.000 0.507 423 I N -0.033 120.551 120.570 0.024 0.000 2.465 423 I HA 0.672 4.839 4.170 -0.004 0.000 0.291 423 I C 0.066 176.215 176.117 0.053 0.000 1.014 423 I CA -0.702 60.616 61.300 0.029 0.000 1.093 423 I CB 2.480 40.492 38.000 0.020 0.000 1.267 423 I HN 0.106 nan 8.210 nan 0.000 0.431 424 T N 6.163 120.754 114.554 0.061 0.000 2.956 424 T HA 0.678 5.025 4.350 -0.004 0.000 0.312 424 T C -1.203 173.526 174.700 0.049 0.000 1.151 424 T CA -0.441 61.647 62.100 -0.019 0.000 1.024 424 T CB 1.032 69.852 68.868 -0.079 0.000 1.140 424 T HN 0.398 nan 8.240 nan 0.000 0.473 425 F N 2.910 122.853 119.950 -0.012 0.000 2.611 425 F HA 0.850 5.374 4.527 -0.005 0.000 0.324 425 F C 0.561 176.352 175.800 -0.015 0.000 1.061 425 F CA -1.159 56.830 58.000 -0.017 0.000 0.954 425 F CB 1.113 40.087 39.000 -0.043 0.000 1.301 425 F HN 0.346 nan 8.300 nan 0.000 0.482 426 R N 0.371 121.005 120.500 0.224 0.000 2.207 426 R HA 0.156 4.494 4.340 -0.004 0.000 0.180 426 R C -0.044 176.408 176.300 0.254 0.000 1.445 426 R CA 0.612 56.788 56.100 0.126 0.000 1.217 426 R CB -0.658 29.678 30.300 0.059 0.000 1.135 426 R HN 0.943 nan 8.270 nan 0.000 0.481 427 E N 1.677 121.998 120.200 0.201 0.000 2.391 427 E HA -0.012 4.335 4.350 -0.004 0.000 0.255 427 E C 0.499 177.206 176.600 0.179 0.000 1.187 427 E CA -0.019 56.479 56.400 0.162 0.000 0.941 427 E CB 0.504 30.261 29.700 0.094 0.000 1.010 427 E HN 0.307 nan 8.360 nan 0.000 0.458 428 E N 0.883 121.159 120.200 0.126 0.000 2.170 428 E HA -0.163 4.184 4.350 -0.004 0.000 0.191 428 E C 1.298 177.871 176.600 -0.045 0.000 0.981 428 E CA 0.730 57.161 56.400 0.051 0.000 0.830 428 E CB -0.101 29.713 29.700 0.190 0.000 0.775 428 E HN 0.544 nan 8.360 nan 0.000 0.470 429 E N 1.118 121.337 120.200 0.031 0.000 2.396 429 E HA -0.168 4.179 4.350 -0.004 0.000 0.200 429 E C 1.616 178.261 176.600 0.076 0.000 1.023 429 E CA 1.079 57.509 56.400 0.051 0.000 0.857 429 E CB -0.025 29.720 29.700 0.075 0.000 0.775 429 E HN 0.472 nan 8.360 nan 0.000 0.525 430 E N -0.285 119.931 120.200 0.027 0.000 2.340 430 E HA -0.045 4.302 4.350 -0.004 0.000 0.194 430 E C 1.603 178.171 176.600 -0.054 0.000 0.996 430 E CA 0.154 56.603 56.400 0.081 0.000 0.869 430 E CB 0.359 30.114 29.700 0.092 0.000 0.835 430 E HN 0.073 nan 8.360 nan 0.000 0.493 431 V N 1.860 121.512 119.914 -0.437 0.000 2.370 431 V HA -0.222 3.895 4.120 -0.004 0.000 0.252 431 V C -0.870 174.995 176.094 -0.383 0.000 1.068 431 V CA 2.030 63.860 62.300 -0.783 0.000 1.061 431 V CB -1.394 29.678 31.823 -1.252 0.000 0.656 431 V HN 0.272 nan 8.190 nan 0.000 0.455 432 P HA -0.139 nan 4.420 nan 0.000 0.218 432 P C 1.121 178.230 177.300 -0.319 0.000 1.148 432 P CA 1.500 64.435 63.100 -0.275 0.000 0.822 432 P CB -0.098 31.444 31.700 -0.262 0.000 0.784 433 W N -0.528 120.685 121.300 -0.145 0.000 2.576 433 W HA 0.174 4.831 4.660 -0.005 0.000 0.270 433 W C 2.489 178.982 176.519 -0.044 0.000 1.255 433 W CA 0.758 58.053 57.345 -0.082 0.000 1.314 433 W CB -1.141 28.292 29.460 -0.045 0.000 1.101 433 W HN -0.126 nan 8.180 nan 0.000 0.595 434 A N 0.766 123.659 122.820 0.120 0.000 1.834 434 A HA -0.206 4.111 4.320 -0.004 0.000 0.216 434 A C 1.956 179.565 177.584 0.043 0.000 1.203 434 A CA 1.795 53.897 52.037 0.108 0.000 0.621 434 A CB -1.150 17.868 19.000 0.030 0.000 0.841 434 A HN 0.227 nan 8.150 nan 0.000 0.446 435 L N -1.180 119.990 121.223 -0.089 0.000 2.079 435 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 435 L C 2.934 179.690 176.870 -0.191 0.000 1.081 435 L CA 1.495 56.262 54.840 -0.122 0.000 0.752 435 L CB -0.555 41.387 42.059 -0.196 0.000 0.896 435 L HN 0.473 nan 8.230 nan 0.000 0.433 436 M N -0.892 118.523 119.600 -0.308 0.000 2.115 436 M HA -0.335 4.143 4.480 -0.004 0.000 0.258 436 M C 2.382 178.696 176.300 0.023 0.000 1.071 436 M CA 2.098 57.084 55.300 -0.523 0.000 1.100 436 M CB -0.759 31.571 32.600 -0.451 0.000 1.292 436 M HN 0.357 nan 8.290 nan 0.000 0.415 437 H N -0.285 118.811 119.070 0.044 0.000 2.289 437 H HA -0.255 4.299 4.556 -0.004 0.000 0.294 437 H C 2.033 177.435 175.328 0.123 0.000 1.095 437 H CA 1.804 57.930 56.048 0.130 0.000 1.256 437 H CB 0.019 29.865 29.762 0.140 0.000 1.359 437 H HN 0.250 nan 8.280 nan 0.000 0.487 438 L N 0.809 122.111 121.223 0.131 0.000 2.043 438 L HA -0.106 4.232 4.340 -0.004 0.000 0.212 438 L C 2.587 179.486 176.870 0.048 0.000 1.075 438 L CA 2.141 56.989 54.840 0.012 0.000 0.752 438 L CB -1.084 40.948 42.059 -0.046 0.000 0.891 438 L HN 0.404 nan 8.230 nan 0.000 0.432 439 G N -0.891 107.975 108.800 0.109 0.000 2.442 439 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.219 439 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.219 439 G C 1.535 176.606 174.900 0.285 0.000 1.141 439 G CA 1.128 46.362 45.100 0.223 0.000 0.763 439 G HN 0.446 nan 8.290 nan 0.000 0.554 440 M N -0.015 119.778 119.600 0.322 0.000 2.099 440 M HA 0.023 4.500 4.480 -0.004 0.000 0.262 440 M C 2.486 178.932 176.300 0.244 0.000 1.067 440 M CA 1.195 56.648 55.300 0.255 0.000 1.124 440 M CB -0.225 32.528 32.600 0.254 0.000 1.353 440 M HN 0.077 nan 8.290 nan 0.000 0.410 441 K N 0.658 121.223 120.400 0.275 0.000 2.442 441 K HA -0.080 4.237 4.320 -0.004 0.000 0.200 441 K C 0.949 177.766 176.600 0.362 0.000 1.045 441 K CA 0.716 57.189 56.287 0.310 0.000 0.937 441 K CB -0.420 32.302 32.500 0.370 0.000 0.757 441 K HN 0.436 nan 8.250 nan 0.000 0.474 442 S N -0.265 115.608 115.700 0.288 0.000 2.606 442 S HA 0.003 4.470 4.470 -0.004 0.000 0.257 442 S C 1.214 175.986 174.600 0.287 0.000 1.327 442 S CA -0.659 57.731 58.200 0.316 0.000 0.984 442 S CB 1.535 64.943 63.200 0.347 0.000 0.941 442 S HN -0.025 nan 8.310 nan 0.000 0.576 443 V N 0.751 120.843 119.914 0.298 0.000 2.809 443 V HA 0.185 4.302 4.120 -0.004 0.000 0.256 443 V C 1.409 177.594 176.094 0.153 0.000 1.080 443 V CA 1.073 63.494 62.300 0.202 0.000 1.102 443 V CB -1.372 30.555 31.823 0.174 0.000 0.705 443 V HN 1.072 nan 8.190 nan 0.000 0.475 444 A N 1.094 124.019 122.820 0.175 0.000 2.583 444 A HA 0.022 4.339 4.320 -0.004 0.000 0.249 444 A C 1.477 179.075 177.584 0.023 0.000 1.035 444 A CA 0.184 52.247 52.037 0.042 0.000 0.777 444 A CB -0.003 18.981 19.000 -0.027 0.000 0.942 444 A HN 0.493 nan 8.150 nan 0.000 0.516 445 R N 1.593 122.089 120.500 -0.007 0.000 2.073 445 R HA -0.040 4.297 4.340 -0.004 0.000 0.234 445 R C 0.418 176.670 176.300 -0.079 0.000 1.134 445 R CA 1.232 57.319 56.100 -0.021 0.000 0.952 445 R CB -0.695 29.589 30.300 -0.026 0.000 0.850 445 R HN 0.740 nan 8.270 nan 0.000 0.433 446 L N 0.087 121.215 121.223 -0.159 0.000 2.334 446 L HA 0.524 4.861 4.340 -0.004 0.000 0.276 446 L C -0.336 176.384 176.870 -0.250 0.000 1.014 446 L CA -0.829 53.852 54.840 -0.265 0.000 0.815 446 L CB 1.995 43.794 42.059 -0.435 0.000 1.268 446 L HN -0.035 nan 8.230 nan 0.000 0.428 447 A N 3.373 126.022 122.820 -0.285 0.000 2.893 447 A HA 0.562 4.880 4.320 -0.004 0.000 0.333 447 A C -0.679 176.492 177.584 -0.689 0.000 1.152 447 A CA -0.369 51.418 52.037 -0.416 0.000 0.782 447 A CB 0.609 19.399 19.000 -0.349 0.000 1.108 447 A HN 0.365 nan 8.150 nan 0.000 0.469 448 V N 2.941 122.494 119.914 -0.601 0.000 2.432 448 V HA 0.264 4.382 4.120 -0.004 0.000 0.271 448 V C -0.525 175.464 176.094 -0.176 0.000 1.046 448 V CA 0.209 62.247 62.300 -0.437 0.000 0.945 448 V CB -0.143 31.394 31.823 -0.478 0.000 0.992 448 V HN 0.688 nan 8.190 nan 0.000 0.471 449 Y N 6.024 126.324 120.300 0.001 0.000 2.409 449 Y HA 0.449 4.996 4.550 -0.005 0.000 0.343 449 Y C -2.093 173.865 175.900 0.097 0.000 0.973 449 Y CA -2.952 55.152 58.100 0.007 0.000 1.064 449 Y CB 2.722 41.149 38.460 -0.054 0.000 1.207 449 Y HN 0.435 nan 8.280 nan 0.000 0.452 450 P HA -0.006 nan 4.420 nan 0.000 0.271 450 P C 0.631 178.024 177.300 0.155 0.000 1.218 450 P CA -0.052 63.167 63.100 0.199 0.000 0.780 450 P CB 2.001 33.762 31.700 0.101 0.000 0.901 451 V N 2.461 122.512 119.914 0.229 0.000 2.568 451 V HA -0.248 3.869 4.120 -0.004 0.000 0.253 451 V C 2.550 178.697 176.094 0.089 0.000 1.072 451 V CA 1.909 64.353 62.300 0.240 0.000 1.084 451 V CB -1.309 30.732 31.823 0.363 0.000 0.676 451 V HN 0.515 nan 8.190 nan 0.000 0.469 452 Q N -0.114 119.604 119.800 -0.135 0.000 2.181 452 Q HA -0.186 4.151 4.340 -0.004 0.000 0.205 452 Q C 1.948 177.836 176.000 -0.185 0.000 0.980 452 Q CA 1.831 57.425 55.803 -0.348 0.000 0.862 452 Q CB -0.254 28.139 28.738 -0.576 0.000 0.905 452 Q HN 0.654 nan 8.270 nan 0.000 0.429 453 D N -1.011 119.288 120.400 -0.170 0.000 2.216 453 D HA -0.042 4.595 4.640 -0.004 0.000 0.208 453 D C 1.796 177.905 176.300 -0.318 0.000 0.960 453 D CA 0.668 54.524 54.000 -0.240 0.000 0.861 453 D CB 0.100 40.717 40.800 -0.305 0.000 0.985 453 D HN 0.076 nan 8.370 nan 0.000 0.493 454 V N 1.430 121.206 119.914 -0.230 0.000 2.546 454 V HA -0.208 3.909 4.120 -0.004 0.000 0.254 454 V C 2.304 178.487 176.094 0.147 0.000 1.076 454 V CA 1.291 63.453 62.300 -0.230 0.000 1.087 454 V CB -0.417 31.461 31.823 0.091 0.000 0.674 454 V HN 0.201 nan 8.190 nan 0.000 0.470 455 L N -0.465 120.854 121.223 0.159 0.000 2.590 455 L HA 0.520 4.858 4.340 -0.004 0.000 0.227 455 L C 1.101 178.107 176.870 0.227 0.000 1.099 455 L CA 0.417 55.435 54.840 0.297 0.000 0.872 455 L CB -0.176 42.002 42.059 0.198 0.000 1.088 455 L HN 0.281 nan 8.230 nan 0.000 0.479 456 A N 1.483 124.351 122.820 0.079 0.000 2.237 456 A HA -0.169 4.148 4.320 -0.004 0.000 0.281 456 A C -0.229 177.382 177.584 0.046 0.000 1.414 456 A CA 0.470 52.534 52.037 0.046 0.000 0.733 456 A CB -2.142 16.949 19.000 0.152 0.000 1.168 456 A HN 0.300 nan 8.150 nan 0.000 0.347 457 L N 0.662 121.875 121.223 -0.016 0.000 2.334 457 L HA 0.741 5.078 4.340 -0.004 0.000 0.272 457 L C 1.407 178.243 176.870 -0.056 0.000 1.020 457 L CA -0.476 54.353 54.840 -0.017 0.000 0.812 457 L CB 1.649 43.682 42.059 -0.042 0.000 1.264 457 L HN 0.705 nan 8.230 nan 0.000 0.439 458 G N 0.072 108.856 108.800 -0.028 0.000 2.570 458 G HA2 0.119 4.076 3.960 -0.004 0.000 0.276 458 G HA3 0.119 4.076 3.960 -0.004 0.000 0.276 458 G C 0.823 175.677 174.900 -0.077 0.000 1.346 458 G CA -0.270 44.808 45.100 -0.036 0.000 1.034 458 G HN 0.669 nan 8.290 nan 0.000 0.512 459 S N 0.257 115.916 115.700 -0.068 0.000 2.420 459 S HA -0.158 4.309 4.470 -0.004 0.000 0.237 459 S C 2.258 176.809 174.600 -0.082 0.000 1.023 459 S CA 1.658 59.800 58.200 -0.097 0.000 0.991 459 S CB -0.270 62.880 63.200 -0.082 0.000 0.792 459 S HN 0.790 nan 8.310 nan 0.000 0.488 460 E N 2.078 122.257 120.200 -0.035 0.000 2.130 460 E HA -0.180 4.167 4.350 -0.004 0.000 0.196 460 E C 1.780 178.383 176.600 0.005 0.000 0.998 460 E CA 1.478 57.885 56.400 0.012 0.000 0.806 460 E CB -0.452 29.277 29.700 0.049 0.000 0.738 460 E HN 0.549 nan 8.360 nan 0.000 0.459 461 A N 1.509 124.262 122.820 -0.112 0.000 2.238 461 A HA 0.027 4.344 4.320 -0.004 0.000 0.208 461 A C 1.314 178.575 177.584 -0.538 0.000 1.177 461 A CA -0.182 51.612 52.037 -0.404 0.000 0.804 461 A CB -0.602 18.017 19.000 -0.635 0.000 0.823 461 A HN 0.160 nan 8.150 nan 0.000 0.482 462 R N -0.260 120.075 120.500 -0.275 0.000 2.538 462 R HA 0.111 4.449 4.340 -0.004 0.000 0.282 462 R C 1.126 177.325 176.300 -0.169 0.000 1.009 462 R CA -0.010 55.940 56.100 -0.251 0.000 1.063 462 R CB 0.232 30.402 30.300 -0.216 0.000 0.945 462 R HN 0.341 nan 8.270 nan 0.000 0.414 463 M N 3.327 122.827 119.600 -0.166 0.000 2.150 463 M HA -0.060 4.418 4.480 -0.004 0.000 0.260 463 M C 0.078 176.210 176.300 -0.280 0.000 1.088 463 M CA 1.894 57.161 55.300 -0.056 0.000 1.108 463 M CB -0.405 32.227 32.600 0.053 0.000 1.263 463 M HN 0.659 nan 8.290 nan 0.000 0.431 464 N N -0.687 117.739 118.700 -0.457 0.000 2.284 464 N HA 0.189 4.926 4.740 -0.004 0.000 0.300 464 N C -2.066 173.245 175.510 -0.333 0.000 1.047 464 N CA -0.469 52.147 53.050 -0.723 0.000 0.821 464 N CB 0.881 38.501 38.487 -1.444 0.000 1.337 464 N HN 0.425 nan 8.380 nan 0.000 0.482 465 Y N 3.748 123.831 120.300 -0.362 0.000 2.575 465 Y HA 0.426 4.974 4.550 -0.005 0.000 0.326 465 Y C -2.267 173.534 175.900 -0.166 0.000 0.979 465 Y CA -2.782 55.192 58.100 -0.211 0.000 1.286 465 Y CB 1.348 39.725 38.460 -0.138 0.000 1.093 465 Y HN 0.486 nan 8.280 nan 0.000 0.501 466 P HA 0.001 nan 4.420 nan 0.000 0.256 466 P C 0.534 177.807 177.300 -0.045 0.000 1.173 466 P CA 2.151 65.267 63.100 0.027 0.000 0.768 466 P CB 0.495 32.224 31.700 0.049 0.000 0.758 467 G N 3.137 111.881 108.800 -0.092 0.000 2.561 467 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.203 467 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.203 467 G C 0.404 175.189 174.900 -0.192 0.000 1.101 467 G CA -0.569 44.449 45.100 -0.136 0.000 0.711 467 G HN 0.610 nan 8.290 nan 0.000 0.511 468 R N 2.656 122.971 120.500 -0.308 0.000 2.502 468 R HA 0.288 4.625 4.340 -0.004 0.000 0.292 468 R C -0.721 175.514 176.300 -0.108 0.000 0.998 468 R CA -0.312 55.650 56.100 -0.229 0.000 1.056 468 R CB 0.657 30.829 30.300 -0.213 0.000 0.939 468 R HN 0.233 nan 8.270 nan 0.000 0.411 469 P HA -0.052 nan 4.420 nan 0.000 0.239 469 P C -0.589 176.702 177.300 -0.015 0.000 1.184 469 P CA 0.741 63.830 63.100 -0.018 0.000 0.760 469 P CB 0.370 32.082 31.700 0.019 0.000 0.884 470 S N -3.793 111.895 115.700 -0.021 0.000 2.715 470 S HA 0.471 4.939 4.470 -0.004 0.000 0.284 470 S C 0.867 175.470 174.600 0.005 0.000 1.216 470 S CA 0.079 58.277 58.200 -0.003 0.000 0.970 470 S CB 0.171 63.403 63.200 0.053 0.000 1.273 470 S HN 0.139 nan 8.310 nan 0.000 0.509 471 G N 1.106 109.940 108.800 0.057 0.000 2.238 471 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.270 471 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.270 471 G C -0.050 174.878 174.900 0.046 0.000 0.977 471 G CA 0.611 45.761 45.100 0.084 0.000 0.639 471 G HN 0.898 nan 8.290 nan 0.000 0.544 472 N N -0.013 118.642 118.700 -0.075 0.000 2.503 472 N HA 0.298 5.035 4.740 -0.004 0.000 0.267 472 N C 0.887 176.295 175.510 -0.170 0.000 1.214 472 N CA 0.494 53.323 53.050 -0.370 0.000 0.959 472 N CB 0.053 38.072 38.487 -0.781 0.000 1.142 472 N HN 0.553 nan 8.380 nan 0.000 0.455 473 W N -1.515 119.906 121.300 0.202 0.000 3.904 473 W HA -0.290 4.368 4.660 -0.005 0.000 0.312 473 W C 1.047 177.834 176.519 0.446 0.000 1.159 473 W CA 0.358 57.883 57.345 0.300 0.000 0.704 473 W CB -2.133 27.468 29.460 0.234 0.000 2.209 473 W HN 0.658 nan 8.180 nan 0.000 1.468 474 A N -1.130 121.985 122.820 0.492 0.000 1.984 474 A HA 0.118 4.436 4.320 -0.004 0.000 0.214 474 A C 0.833 178.621 177.584 0.340 0.000 1.173 474 A CA 0.614 52.919 52.037 0.448 0.000 0.673 474 A CB -0.388 18.815 19.000 0.337 0.000 0.830 474 A HN 0.349 nan 8.150 nan 0.000 0.453 475 W N 1.667 123.067 121.300 0.166 0.000 2.274 475 W HA 0.323 4.980 4.660 -0.004 0.000 0.345 475 W C 0.461 177.046 176.519 0.111 0.000 1.265 475 W CA 0.824 58.237 57.345 0.114 0.000 1.293 475 W CB 0.317 29.829 29.460 0.088 0.000 1.175 475 W HN 0.216 nan 8.180 nan 0.000 0.577 476 R N 3.810 123.711 120.500 -0.999 0.000 2.831 476 R HA 0.567 4.904 4.340 -0.004 0.000 0.266 476 R C -1.283 174.173 176.300 -1.407 0.000 1.051 476 R CA -1.363 54.150 56.100 -0.978 0.000 0.943 476 R CB 1.270 31.300 30.300 -0.450 0.000 1.228 476 R HN 0.404 nan 8.270 nan 0.000 0.467 477 L N 1.773 122.479 121.223 -0.862 0.000 2.322 477 L HA 0.503 4.840 4.340 -0.004 0.000 0.279 477 L C -0.494 176.171 176.870 -0.342 0.000 1.036 477 L CA -0.755 53.731 54.840 -0.590 0.000 0.807 477 L CB 1.320 43.117 42.059 -0.436 0.000 1.226 477 L HN 0.288 nan 8.230 nan 0.000 0.433 478 L N 3.332 124.421 121.223 -0.224 0.000 2.379 478 L HA 0.415 4.752 4.340 -0.004 0.000 0.269 478 L C -2.079 174.713 176.870 -0.131 0.000 1.084 478 L CA -1.912 52.839 54.840 -0.147 0.000 0.802 478 L CB 1.154 43.162 42.059 -0.084 0.000 1.175 478 L HN 0.312 nan 8.230 nan 0.000 0.448 479 P HA -0.012 nan 4.420 nan 0.000 0.261 479 P C 0.636 177.886 177.300 -0.082 0.000 1.183 479 P CA 0.764 63.806 63.100 -0.097 0.000 0.761 479 P CB 0.476 32.129 31.700 -0.079 0.000 0.785 480 G N 2.932 111.678 108.800 -0.090 0.000 2.180 480 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.263 480 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.263 480 G C 1.084 175.925 174.900 -0.098 0.000 0.989 480 G CA 0.656 45.709 45.100 -0.079 0.000 0.692 480 G HN 0.592 nan 8.290 nan 0.000 0.526 481 E N -0.691 119.436 120.200 -0.121 0.000 2.204 481 E HA 0.041 4.388 4.350 -0.004 0.000 0.195 481 E C 1.365 177.794 176.600 -0.286 0.000 0.990 481 E CA 0.343 56.664 56.400 -0.132 0.000 0.821 481 E CB -0.106 29.542 29.700 -0.085 0.000 0.750 481 E HN 0.565 nan 8.360 nan 0.000 0.477 482 L N 2.476 123.509 121.223 -0.317 0.000 2.449 482 L HA 0.165 4.502 4.340 -0.004 0.000 0.255 482 L C 0.156 176.836 176.870 -0.317 0.000 1.167 482 L CA -0.769 53.769 54.840 -0.503 0.000 1.090 482 L CB 0.496 42.124 42.059 -0.719 0.000 1.385 482 L HN 0.099 nan 8.230 nan 0.000 0.411 483 S N 0.949 116.567 115.700 -0.137 0.000 2.608 483 S HA 0.313 4.780 4.470 -0.004 0.000 0.261 483 S C -1.754 173.042 174.600 0.327 0.000 1.314 483 S CA -1.092 57.184 58.200 0.126 0.000 0.992 483 S CB 0.859 64.186 63.200 0.212 0.000 0.935 483 S HN 0.194 nan 8.310 nan 0.000 0.564 484 P HA -0.044 nan 4.420 nan 0.000 0.217 484 P C 1.109 178.560 177.300 0.252 0.000 1.150 484 P CA 1.096 64.351 63.100 0.259 0.000 0.832 484 P CB -0.019 31.767 31.700 0.143 0.000 0.787 485 E N -1.013 119.325 120.200 0.230 0.000 2.035 485 E HA -0.243 4.104 4.350 -0.004 0.000 0.204 485 E C 1.975 178.679 176.600 0.173 0.000 1.025 485 E CA 1.661 58.145 56.400 0.141 0.000 0.835 485 E CB -1.348 28.403 29.700 0.085 0.000 0.764 485 E HN 0.438 nan 8.360 nan 0.000 0.457 486 H N -0.594 118.615 119.070 0.230 0.000 2.319 486 H HA -0.090 4.463 4.556 -0.005 0.000 0.297 486 H C 2.058 177.628 175.328 0.403 0.000 1.097 486 H CA 1.551 57.833 56.048 0.391 0.000 1.285 486 H CB -0.907 29.153 29.762 0.497 0.000 1.368 486 H HN 0.315 nan 8.280 nan 0.000 0.495 487 G N 0.203 109.311 108.800 0.514 0.000 2.511 487 G HA2 -0.291 3.666 3.960 -0.004 0.000 0.216 487 G HA3 -0.291 3.666 3.960 -0.004 0.000 0.216 487 G C 1.998 176.905 174.900 0.012 0.000 1.218 487 G CA 1.456 46.577 45.100 0.034 0.000 0.788 487 G HN 0.575 nan 8.290 nan 0.000 0.560 488 A N 0.363 123.201 122.820 0.031 0.000 1.986 488 A HA -0.118 4.199 4.320 -0.004 0.000 0.220 488 A C 2.335 179.905 177.584 -0.022 0.000 1.171 488 A CA 2.072 54.105 52.037 -0.007 0.000 0.640 488 A CB -0.459 18.539 19.000 -0.004 0.000 0.811 488 A HN 0.416 nan 8.150 nan 0.000 0.451 489 R N -0.637 119.857 120.500 -0.010 0.000 2.092 489 R HA 0.018 4.356 4.340 -0.004 0.000 0.231 489 R C 1.918 178.237 176.300 0.031 0.000 1.119 489 R CA 1.248 57.295 56.100 -0.089 0.000 0.970 489 R CB -0.275 29.830 30.300 -0.325 0.000 0.864 489 R HN 0.543 nan 8.270 nan 0.000 0.440 490 L N -0.134 121.174 121.223 0.143 0.000 2.068 490 L HA -0.057 4.281 4.340 -0.004 0.000 0.204 490 L C 2.802 179.561 176.870 -0.185 0.000 1.076 490 L CA 1.069 55.916 54.840 0.010 0.000 0.753 490 L CB -0.456 41.552 42.059 -0.085 0.000 0.910 490 L HN 0.213 nan 8.230 nan 0.000 0.439 491 R N 0.446 120.886 120.500 -0.100 0.000 2.117 491 R HA -0.230 4.108 4.340 -0.004 0.000 0.243 491 R C 2.261 178.538 176.300 -0.039 0.000 1.143 491 R CA 1.466 57.547 56.100 -0.032 0.000 0.968 491 R CB -0.249 30.045 30.300 -0.009 0.000 0.863 491 R HN 0.364 nan 8.270 nan 0.000 0.444 492 A N 1.214 124.000 122.820 -0.058 0.000 1.859 492 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 492 A C 2.265 179.804 177.584 -0.076 0.000 1.209 492 A CA 2.092 54.091 52.037 -0.063 0.000 0.639 492 A CB -0.704 18.244 19.000 -0.087 0.000 0.835 492 A HN 0.392 nan 8.150 nan 0.000 0.450 493 M N -0.760 118.760 119.600 -0.133 0.000 2.073 493 M HA -0.226 4.251 4.480 -0.004 0.000 0.258 493 M C 2.574 178.844 176.300 -0.050 0.000 1.070 493 M CA 1.677 56.879 55.300 -0.164 0.000 1.103 493 M CB -0.656 31.803 32.600 -0.236 0.000 1.321 493 M HN 0.526 nan 8.290 nan 0.000 0.405 494 A N 0.069 122.849 122.820 -0.067 0.000 1.915 494 A HA -0.289 4.028 4.320 -0.004 0.000 0.220 494 A C 2.009 179.652 177.584 0.099 0.000 1.198 494 A CA 2.427 54.511 52.037 0.079 0.000 0.647 494 A CB -0.956 18.190 19.000 0.244 0.000 0.825 494 A HN 0.650 nan 8.150 nan 0.000 0.456 495 E N -0.652 119.583 120.200 0.058 0.000 2.051 495 E HA 0.005 4.352 4.350 -0.004 0.000 0.189 495 E C 2.203 178.833 176.600 0.049 0.000 0.979 495 E CA 0.807 57.237 56.400 0.050 0.000 0.803 495 E CB -0.282 29.436 29.700 0.029 0.000 0.761 495 E HN 0.505 nan 8.360 nan 0.000 0.451 496 A N 0.527 123.370 122.820 0.038 0.000 1.986 496 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 496 A C 2.137 179.778 177.584 0.094 0.000 1.171 496 A CA 2.121 54.192 52.037 0.056 0.000 0.640 496 A CB -0.788 18.239 19.000 0.044 0.000 0.811 496 A HN 0.450 nan 8.150 nan 0.000 0.451 497 T N -2.657 111.961 114.554 0.107 0.000 3.214 497 T HA 0.383 4.730 4.350 -0.004 0.000 0.264 497 T C -0.026 174.742 174.700 0.113 0.000 1.012 497 T CA 0.251 62.433 62.100 0.136 0.000 0.901 497 T CB -0.359 68.618 68.868 0.182 0.000 1.070 497 T HN 0.552 nan 8.240 nan 0.000 0.561 498 E N 1.037 121.291 120.200 0.090 0.000 2.183 498 E HA -0.240 4.107 4.350 -0.004 0.000 0.196 498 E C 0.804 177.456 176.600 0.088 0.000 1.364 498 E CA 0.093 56.540 56.400 0.077 0.000 0.700 498 E CB -0.782 28.958 29.700 0.066 0.000 1.106 498 E HN 0.597 nan 8.360 nan 0.000 0.347 499 R N -0.410 120.156 120.500 0.110 0.000 2.335 499 R HA 0.249 4.587 4.340 -0.004 0.000 0.210 499 R C 0.877 177.241 176.300 0.107 0.000 0.892 499 R CA 0.003 56.180 56.100 0.128 0.000 1.048 499 R CB 0.566 30.989 30.300 0.204 0.000 1.067 499 R HN 0.137 nan 8.270 nan 0.000 0.524 500 L N 0.000 121.278 121.223 0.091 0.000 2.949 500 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 500 L CA 0.000 54.871 54.840 0.051 0.000 0.813 500 L CB 0.000 42.096 42.059 0.061 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502