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 3ktc_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATYNYPEFGA GLWHFANYID RYAVDGYGPA LSTIDQINAA KEVGELSYVD DATA SEQUENCE LPYPFTPGVT LSEVKDALKD AGLKAIGITP EIYLQKWSRG AFTNPDPAAR DATA SEQUENCE AAAFELXHES AGIVRELGAN YVKVWPGQDG WDYPFQVSHK NLWKLAVDGX DATA SEQUENCE RDLAGANPDV KFAIEYKPRE PRVKXTWDSA ARTLLGIEDI GLDNVGVLLD DATA SEQUENCE FGHALYGGES PADSAQLIID RGRLFGXDVN DNLRGWDDDL VVGTVHXTEI DATA SEQUENCE FEFFYVLKIN NWQGVWQLDQ FPFRENHVEA AQLSIRFLKH IYRALDKLDI DATA SEQUENCE PALQAAQEAQ NPLQAQRIVQ DALLSSITVS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.452 177.584 -0.219 0.000 1.274 2 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 2 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 3 T N 1.033 115.325 114.554 -0.436 0.000 2.841 3 T HA 0.758 5.104 4.350 -0.006 0.000 0.283 3 T C -1.505 172.800 174.700 -0.659 0.000 1.000 3 T CA -0.191 61.699 62.100 -0.351 0.000 0.977 3 T CB 0.430 69.189 68.868 -0.183 0.000 0.979 3 T HN 0.588 nan 8.240 nan 0.000 0.446 4 Y N 2.750 122.919 120.300 -0.219 0.000 2.462 4 Y HA 0.485 5.031 4.550 -0.006 0.000 0.346 4 Y C 0.457 176.075 175.900 -0.469 0.000 0.976 4 Y CA -1.257 56.617 58.100 -0.377 0.000 1.044 4 Y CB 1.716 39.728 38.460 -0.746 0.000 1.230 4 Y HN 0.515 nan 8.280 nan 0.000 0.455 5 N N 2.850 121.443 118.700 -0.179 0.000 2.767 5 N HA 0.134 4.870 4.740 -0.006 0.000 0.238 5 N C -1.188 174.064 175.510 -0.431 0.000 1.083 5 N CA -0.337 52.584 53.050 -0.215 0.000 0.964 5 N CB -0.042 38.379 38.487 -0.110 0.000 1.252 5 N HN 0.512 nan 8.380 nan 0.000 0.512 6 Y N 1.426 121.485 120.300 -0.401 0.000 2.550 6 Y HA 0.121 4.668 4.550 -0.006 0.000 0.343 6 Y C -1.412 173.951 175.900 -0.896 0.000 1.245 6 Y CA -1.226 56.384 58.100 -0.816 0.000 1.462 6 Y CB -0.283 37.916 38.460 -0.436 0.000 1.340 6 Y HN 0.378 nan 8.280 nan 0.000 0.604 7 P HA -0.001 nan 4.420 nan 0.000 0.271 7 P C -0.663 175.975 177.300 -1.104 0.000 1.233 7 P CA -0.205 62.224 63.100 -1.118 0.000 0.789 7 P CB 0.554 31.123 31.700 -1.886 0.000 0.951 8 E N 0.768 120.562 120.200 -0.676 0.000 2.360 8 E HA 0.192 4.538 4.350 -0.006 0.000 0.269 8 E C -0.443 175.873 176.600 -0.475 0.000 1.022 8 E CA 0.366 56.522 56.400 -0.406 0.000 0.887 8 E CB 0.022 29.711 29.700 -0.018 0.000 0.990 8 E HN 0.276 nan 8.360 nan 0.000 0.426 9 F N 0.264 120.280 119.950 0.110 0.000 2.458 9 F HA 0.623 5.146 4.527 -0.007 0.000 0.330 9 F C 0.994 176.927 175.800 0.223 0.000 1.082 9 F CA -0.569 57.531 58.000 0.167 0.000 0.995 9 F CB 2.036 41.090 39.000 0.090 0.000 1.170 9 F HN 0.384 nan 8.300 nan 0.000 0.478 10 G N -0.095 108.958 108.800 0.422 0.000 2.725 10 G HA2 0.819 4.775 3.960 -0.006 0.000 0.288 10 G HA3 0.819 4.775 3.960 -0.006 0.000 0.288 10 G C -2.141 172.890 174.900 0.218 0.000 1.399 10 G CA -0.845 44.443 45.100 0.312 0.000 0.859 10 G HN 0.897 nan 8.290 nan 0.000 0.479 11 A N -1.027 121.868 122.820 0.124 0.000 2.572 11 A HA 0.859 5.175 4.320 -0.006 0.000 0.295 11 A C 0.202 177.659 177.584 -0.211 0.000 1.072 11 A CA -0.000 52.032 52.037 -0.007 0.000 0.691 11 A CB 1.341 20.329 19.000 -0.020 0.000 1.291 11 A HN 1.944 nan 8.150 nan 0.000 0.404 12 G N -0.047 108.397 108.800 -0.593 0.000 2.380 12 G HA2 0.388 4.344 3.960 -0.006 0.000 0.242 12 G HA3 0.388 4.344 3.960 -0.006 0.000 0.242 12 G C 0.718 174.950 174.900 -1.114 0.000 1.298 12 G CA 0.104 44.266 45.100 -1.563 0.000 0.878 12 G HN 1.171 nan 8.290 nan 0.000 0.542 13 L N 2.492 123.372 121.223 -0.573 0.000 2.127 13 L HA -0.037 4.299 4.340 -0.006 0.000 0.211 13 L C 2.463 179.327 176.870 -0.010 0.000 1.089 13 L CA 1.852 56.665 54.840 -0.045 0.000 0.757 13 L CB -0.688 41.473 42.059 0.170 0.000 0.899 13 L HN 0.887 nan 8.230 nan 0.000 0.434 14 W N -2.468 118.866 121.300 0.057 0.000 2.538 14 W HA -0.165 4.492 4.660 -0.005 0.000 0.254 14 W C 2.179 178.576 176.519 -0.203 0.000 1.249 14 W CA 0.741 58.055 57.345 -0.051 0.000 1.253 14 W CB -1.456 27.928 29.460 -0.126 0.000 1.130 14 W HN 0.204 nan 8.180 nan 0.000 0.618 15 H N 0.395 118.984 119.070 -0.802 0.000 2.489 15 H HA -0.159 4.394 4.556 -0.006 0.000 0.295 15 H C 0.239 175.016 175.328 -0.918 0.000 1.082 15 H CA 1.299 56.796 56.048 -0.918 0.000 1.295 15 H CB -0.306 28.710 29.762 -1.243 0.000 1.380 15 H HN 0.326 nan 8.280 nan 0.000 0.548 16 F N -0.794 119.258 119.950 0.169 0.000 2.654 16 F HA 0.422 4.946 4.527 -0.006 0.000 0.303 16 F C 1.151 176.938 175.800 -0.021 0.000 1.099 16 F CA 0.063 58.129 58.000 0.110 0.000 1.270 16 F CB -0.012 38.993 39.000 0.008 0.000 1.024 16 F HN 0.068 nan 8.300 nan 0.000 0.548 17 A N 0.199 123.051 122.820 0.053 0.000 2.271 17 A HA 0.522 4.838 4.320 -0.006 0.000 0.288 17 A C 0.166 177.459 177.584 -0.484 0.000 1.094 17 A CA -0.513 51.471 52.037 -0.088 0.000 0.828 17 A CB 0.385 19.435 19.000 0.084 0.000 1.091 17 A HN 0.135 nan 8.150 nan 0.000 0.493 18 N N -0.275 118.183 118.700 -0.404 0.000 2.473 18 N HA 0.511 5.247 4.740 -0.006 0.000 0.291 18 N C -1.229 174.076 175.510 -0.342 0.000 1.083 18 N CA 0.134 52.905 53.050 -0.465 0.000 0.951 18 N CB 0.871 39.255 38.487 -0.171 0.000 1.164 18 N HN 0.523 nan 8.380 nan 0.000 0.480 19 Y N 0.435 120.864 120.300 0.214 0.000 2.545 19 Y HA 0.623 5.170 4.550 -0.006 0.000 0.324 19 Y C 0.648 176.825 175.900 0.462 0.000 1.220 19 Y CA -0.792 57.451 58.100 0.239 0.000 1.290 19 Y CB 1.005 39.427 38.460 -0.064 0.000 1.355 19 Y HN 0.220 nan 8.280 nan 0.000 0.516 20 I N 0.590 121.540 120.570 0.634 0.000 2.969 20 I HA 0.401 4.568 4.170 -0.006 0.000 0.307 20 I C -1.321 175.124 176.117 0.546 0.000 1.149 20 I CA -0.865 60.748 61.300 0.522 0.000 1.008 20 I CB 2.464 40.651 38.000 0.312 0.000 1.232 20 I HN 0.752 nan 8.210 nan 0.000 0.435 21 D N 1.385 122.051 120.400 0.443 0.000 2.752 21 D HA 0.244 4.880 4.640 -0.006 0.000 0.313 21 D C 0.193 176.560 176.300 0.112 0.000 1.225 21 D CA -0.920 53.259 54.000 0.297 0.000 0.976 21 D CB 0.661 41.672 40.800 0.351 0.000 1.443 21 D HN 0.544 nan 8.370 nan 0.000 0.515 22 R N -0.984 119.466 120.500 -0.083 0.000 2.280 22 R HA 0.003 4.339 4.340 -0.006 0.000 0.207 22 R C 0.486 176.571 176.300 -0.359 0.000 1.043 22 R CA 1.051 56.987 56.100 -0.273 0.000 1.006 22 R CB -0.519 29.516 30.300 -0.442 0.000 0.885 22 R HN 0.394 nan 8.270 nan 0.000 0.467 23 Y N 0.810 121.148 120.300 0.064 0.000 2.351 23 Y HA 0.378 4.925 4.550 -0.006 0.000 0.291 23 Y C 1.558 177.462 175.900 0.005 0.000 1.153 23 Y CA 0.002 58.119 58.100 0.029 0.000 1.193 23 Y CB -0.148 38.324 38.460 0.020 0.000 1.187 23 Y HN 0.076 nan 8.280 nan 0.000 0.524 24 A N 1.567 124.477 122.820 0.150 0.000 3.037 24 A HA 0.371 4.687 4.320 -0.006 0.000 0.272 24 A C 1.330 178.917 177.584 0.004 0.000 1.723 24 A CA 0.165 52.172 52.037 -0.049 0.000 1.413 24 A CB -1.231 17.487 19.000 -0.470 0.000 1.112 24 A HN 0.370 nan 8.150 nan 0.000 0.606 25 V N -1.091 118.845 119.914 0.035 0.000 3.141 25 V HA -0.081 4.035 4.120 -0.006 0.000 0.265 25 V C 1.143 177.264 176.094 0.045 0.000 1.126 25 V CA 1.699 64.030 62.300 0.051 0.000 1.141 25 V CB -0.569 31.278 31.823 0.040 0.000 0.743 25 V HN 0.705 nan 8.190 nan 0.000 0.492 26 D N 0.426 120.836 120.400 0.016 0.000 2.328 26 D HA 0.364 5.000 4.640 -0.006 0.000 0.221 26 D C 1.041 177.351 176.300 0.016 0.000 1.072 26 D CA 0.622 54.631 54.000 0.016 0.000 0.850 26 D CB 0.044 40.846 40.800 0.003 0.000 0.922 26 D HN 1.009 nan 8.370 nan 0.000 0.516 27 G N 0.043 108.855 108.800 0.019 0.000 2.712 27 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.686 27 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.686 27 G C -0.942 173.951 174.900 -0.010 0.000 1.321 27 G CA -0.837 44.312 45.100 0.081 0.000 0.813 27 G HN 0.162 nan 8.290 nan 0.000 0.599 28 Y N 1.797 122.210 120.300 0.188 0.000 2.880 28 Y HA 0.498 5.044 4.550 -0.007 0.000 0.386 28 Y C 1.410 177.368 175.900 0.097 0.000 1.172 28 Y CA 0.978 59.195 58.100 0.195 0.000 1.770 28 Y CB 0.326 38.995 38.460 0.348 0.000 1.809 28 Y HN 1.801 nan 8.280 nan 0.000 0.472 29 G N 0.904 109.788 108.800 0.140 0.000 2.423 29 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.684 29 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.684 29 G C -3.190 171.733 174.900 0.038 0.000 1.309 29 G CA -1.543 43.597 45.100 0.067 0.000 0.950 29 G HN 0.037 nan 8.290 nan 0.000 0.587 30 P HA 0.495 nan 4.420 nan 0.000 0.272 30 P C 0.274 177.577 177.300 0.006 0.000 1.223 30 P CA 0.536 63.643 63.100 0.011 0.000 0.784 30 P CB 0.905 32.606 31.700 0.002 0.000 0.923 31 A N 3.306 126.140 122.820 0.023 0.000 2.488 31 A HA 0.340 4.656 4.320 -0.006 0.000 0.249 31 A C 0.166 177.760 177.584 0.018 0.000 1.083 31 A CA -0.114 51.942 52.037 0.031 0.000 0.768 31 A CB -0.701 18.328 19.000 0.049 0.000 1.017 31 A HN 0.506 nan 8.150 nan 0.000 0.496 32 L N 2.928 124.161 121.223 0.016 0.000 2.329 32 L HA 0.424 4.760 4.340 -0.006 0.000 0.279 32 L C 0.915 177.811 176.870 0.043 0.000 1.014 32 L CA -0.590 54.258 54.840 0.013 0.000 0.814 32 L CB 1.943 43.996 42.059 -0.010 0.000 1.257 32 L HN 0.892 nan 8.230 nan 0.000 0.424 33 S N 0.580 116.303 115.700 0.038 0.000 2.608 33 S HA 0.109 4.575 4.470 -0.006 0.000 0.261 33 S C 1.107 175.747 174.600 0.066 0.000 1.314 33 S CA -0.209 58.023 58.200 0.054 0.000 0.992 33 S CB 1.160 64.381 63.200 0.035 0.000 0.935 33 S HN 0.659 nan 8.310 nan 0.000 0.564 34 T N 1.550 116.156 114.554 0.088 0.000 2.699 34 T HA -0.108 4.238 4.350 -0.006 0.000 0.268 34 T C 1.694 176.403 174.700 0.015 0.000 1.036 34 T CA 1.549 63.702 62.100 0.087 0.000 1.147 34 T CB -0.423 68.501 68.868 0.094 0.000 0.862 34 T HN 0.552 nan 8.240 nan 0.000 0.446 35 I N 1.768 122.327 120.570 -0.018 0.000 2.252 35 I HA -0.095 4.071 4.170 -0.006 0.000 0.245 35 I C 2.152 178.248 176.117 -0.036 0.000 1.102 35 I CA 1.177 62.449 61.300 -0.047 0.000 1.385 35 I CB -1.258 36.711 38.000 -0.051 0.000 1.064 35 I HN 0.196 nan 8.210 nan 0.000 0.414 36 D N 0.830 121.220 120.400 -0.017 0.000 2.123 36 D HA -0.203 4.434 4.640 -0.006 0.000 0.196 36 D C 2.251 178.539 176.300 -0.021 0.000 0.992 36 D CA 1.160 55.147 54.000 -0.022 0.000 0.833 36 D CB -0.212 40.583 40.800 -0.010 0.000 0.954 36 D HN 0.478 nan 8.370 nan 0.000 0.455 37 Q N 0.022 119.833 119.800 0.019 0.000 2.084 37 Q HA -0.070 4.266 4.340 -0.006 0.000 0.202 37 Q C 2.504 178.496 176.000 -0.014 0.000 0.978 37 Q CA 0.723 56.566 55.803 0.067 0.000 0.844 37 Q CB -0.004 28.821 28.738 0.145 0.000 0.898 37 Q HN 0.353 nan 8.270 nan 0.000 0.426 38 I N 1.153 121.699 120.570 -0.040 0.000 2.226 38 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 38 I C 1.720 177.741 176.117 -0.161 0.000 1.100 38 I CA 0.739 61.980 61.300 -0.098 0.000 1.374 38 I CB -0.300 37.651 38.000 -0.081 0.000 1.057 38 I HN 0.217 nan 8.210 nan 0.000 0.413 39 N N 1.147 119.769 118.700 -0.130 0.000 2.223 39 N HA -0.116 4.620 4.740 -0.006 0.000 0.185 39 N C 1.870 177.266 175.510 -0.190 0.000 1.016 39 N CA 1.534 54.502 53.050 -0.137 0.000 0.863 39 N CB -0.331 38.100 38.487 -0.093 0.000 0.983 39 N HN 0.361 nan 8.380 nan 0.000 0.429 40 A N 0.922 123.609 122.820 -0.220 0.000 1.898 40 A HA 0.108 4.424 4.320 -0.006 0.000 0.216 40 A C 2.354 179.540 177.584 -0.663 0.000 1.181 40 A CA 1.656 53.509 52.037 -0.306 0.000 0.620 40 A CB -0.773 18.134 19.000 -0.156 0.000 0.819 40 A HN 0.283 nan 8.150 nan 0.000 0.442 41 A N 0.002 122.269 122.820 -0.923 0.000 1.940 41 A HA -0.207 4.110 4.320 -0.006 0.000 0.219 41 A C 2.116 179.369 177.584 -0.553 0.000 1.176 41 A CA 2.052 53.398 52.037 -1.151 0.000 0.631 41 A CB -0.497 18.093 19.000 -0.683 0.000 0.814 41 A HN 0.562 nan 8.150 nan 0.000 0.446 42 K N -0.383 119.802 120.400 -0.358 0.000 2.103 42 K HA -0.190 4.126 4.320 -0.006 0.000 0.207 42 K C 1.394 177.875 176.600 -0.199 0.000 1.048 42 K CA 1.575 57.726 56.287 -0.226 0.000 0.930 42 K CB -0.096 32.302 32.500 -0.170 0.000 0.716 42 K HN 0.387 nan 8.250 nan 0.000 0.444 43 E N 0.481 120.548 120.200 -0.221 0.000 2.418 43 E HA -0.088 4.258 4.350 -0.006 0.000 0.197 43 E C 1.900 178.417 176.600 -0.137 0.000 1.026 43 E CA 0.404 56.711 56.400 -0.154 0.000 0.862 43 E CB 0.088 29.710 29.700 -0.129 0.000 0.799 43 E HN 0.168 nan 8.360 nan 0.000 0.518 44 V N 0.103 119.907 119.914 -0.184 0.000 2.343 44 V HA -0.148 3.968 4.120 -0.006 0.000 0.247 44 V C 1.961 177.999 176.094 -0.094 0.000 1.051 44 V CA 1.850 64.076 62.300 -0.123 0.000 1.036 44 V CB -0.658 31.086 31.823 -0.131 0.000 0.654 44 V HN 0.485 nan 8.190 nan 0.000 0.451 45 G N -0.576 108.165 108.800 -0.099 0.000 2.490 45 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.214 45 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.214 45 G C 0.757 175.626 174.900 -0.052 0.000 1.151 45 G CA 0.446 45.503 45.100 -0.072 0.000 0.684 45 G HN 0.460 nan 8.290 nan 0.000 0.518 46 E N 0.208 120.383 120.200 -0.042 0.000 2.538 46 E HA 0.497 4.843 4.350 -0.006 0.000 0.207 46 E C 0.749 177.403 176.600 0.091 0.000 1.002 46 E CA -0.299 56.111 56.400 0.017 0.000 0.952 46 E CB 0.138 29.828 29.700 -0.017 0.000 1.031 46 E HN 0.513 nan 8.360 nan 0.000 0.476 47 L N 0.308 121.551 121.223 0.033 0.000 2.395 47 L HA 0.239 4.575 4.340 -0.006 0.000 0.269 47 L C 0.886 177.763 176.870 0.011 0.000 1.133 47 L CA -0.136 54.750 54.840 0.077 0.000 0.812 47 L CB 1.623 43.697 42.059 0.025 0.000 1.125 47 L HN 0.019 nan 8.230 nan 0.000 0.452 48 S N 0.330 116.046 115.700 0.027 0.000 2.524 48 S HA 0.249 4.715 4.470 -0.006 0.000 0.222 48 S C -0.617 173.691 174.600 -0.487 0.000 1.040 48 S CA 0.020 58.092 58.200 -0.214 0.000 0.915 48 S CB 0.370 63.447 63.200 -0.205 0.000 0.831 48 S HN 0.403 nan 8.310 nan 0.000 0.492 49 Y N 0.657 120.968 120.300 0.019 0.000 2.553 49 Y HA 0.623 5.170 4.550 -0.006 0.000 0.347 49 Y C -0.413 175.500 175.900 0.022 0.000 1.019 49 Y CA -1.406 56.701 58.100 0.013 0.000 1.032 49 Y CB 1.595 40.068 38.460 0.023 0.000 1.284 49 Y HN -0.078 nan 8.280 nan 0.000 0.466 50 V N -1.635 118.379 119.914 0.166 0.000 3.040 50 V HA 0.647 4.763 4.120 -0.006 0.000 0.312 50 V C -1.369 174.791 176.094 0.109 0.000 1.115 50 V CA -0.835 61.526 62.300 0.103 0.000 0.998 50 V CB 2.239 34.101 31.823 0.065 0.000 1.042 50 V HN 0.740 nan 8.190 nan 0.000 0.433 51 D N 2.266 122.707 120.400 0.069 0.000 2.280 51 D HA 0.521 5.157 4.640 -0.006 0.000 0.236 51 D C -1.030 175.432 176.300 0.270 0.000 1.082 51 D CA -0.178 53.929 54.000 0.178 0.000 0.834 51 D CB 1.490 42.453 40.800 0.271 0.000 1.100 51 D HN 0.563 nan 8.370 nan 0.000 0.486 52 L N 6.034 127.450 121.223 0.321 0.000 2.272 52 L HA 0.419 4.755 4.340 -0.006 0.000 0.289 52 L C -2.090 175.061 176.870 0.468 0.000 1.032 52 L CA -1.695 53.386 54.840 0.402 0.000 0.810 52 L CB 1.612 43.918 42.059 0.412 0.000 1.205 52 L HN 0.240 nan 8.230 nan 0.000 0.422 53 P HA 0.080 nan 4.420 nan 0.000 0.269 53 P C -1.623 175.869 177.300 0.319 0.000 1.209 53 P CA 0.005 63.350 63.100 0.407 0.000 0.776 53 P CB 0.369 32.309 31.700 0.400 0.000 0.876 54 Y N 2.823 123.138 120.300 0.025 0.000 2.470 54 Y HA 0.452 4.997 4.550 -0.008 0.000 0.341 54 Y C -2.755 173.063 175.900 -0.137 0.000 1.021 54 Y CA -2.660 55.308 58.100 -0.220 0.000 1.025 54 Y CB 1.703 39.982 38.460 -0.301 0.000 1.266 54 Y HN 0.327 nan 8.280 nan 0.000 0.448 55 P HA 0.081 nan 4.420 nan 0.000 0.270 55 P C -0.783 176.185 177.300 -0.553 0.000 1.223 55 P CA 0.274 62.644 63.100 -1.217 0.000 0.785 55 P CB 0.465 31.765 31.700 -0.666 0.000 0.923 56 F N -0.751 119.070 119.950 -0.216 0.000 2.426 56 F HA 0.164 4.688 4.527 -0.005 0.000 0.309 56 F C 1.734 177.526 175.800 -0.013 0.000 1.246 56 F CA -0.348 57.649 58.000 -0.006 0.000 1.229 56 F CB -1.043 37.990 39.000 0.055 0.000 1.255 56 F HN 0.223 nan 8.300 nan 0.000 0.558 57 T N -0.930 113.770 114.554 0.244 0.000 2.802 57 T HA 0.252 4.598 4.350 -0.006 0.000 0.305 57 T C -2.553 172.212 174.700 0.109 0.000 1.053 57 T CA -1.536 60.648 62.100 0.140 0.000 1.058 57 T CB 0.125 69.069 68.868 0.126 0.000 0.988 57 T HN 0.183 nan 8.240 nan 0.000 0.539 58 P HA 0.261 nan 4.420 nan 0.000 0.265 58 P C 1.192 178.527 177.300 0.058 0.000 1.193 58 P CA 1.173 64.306 63.100 0.054 0.000 0.765 58 P CB 0.062 31.786 31.700 0.040 0.000 0.823 59 G N 1.264 110.099 108.800 0.057 0.000 2.253 59 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.251 59 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.251 59 G C 0.125 175.065 174.900 0.066 0.000 0.998 59 G CA -0.039 45.093 45.100 0.053 0.000 0.621 59 G HN 0.549 nan 8.290 nan 0.000 0.524 60 V N 2.818 122.788 119.914 0.093 0.000 2.488 60 V HA 0.562 4.678 4.120 -0.006 0.000 0.277 60 V C 1.117 177.302 176.094 0.152 0.000 1.046 60 V CA 0.454 62.806 62.300 0.087 0.000 0.986 60 V CB 1.134 33.003 31.823 0.077 0.000 0.989 60 V HN 0.756 nan 8.190 nan 0.000 0.475 61 T N 2.451 117.059 114.554 0.089 0.000 2.944 61 T HA 0.431 4.777 4.350 -0.006 0.000 0.284 61 T C 0.849 175.608 174.700 0.098 0.000 1.010 61 T CA -0.650 61.534 62.100 0.139 0.000 1.025 61 T CB 1.487 70.406 68.868 0.084 0.000 1.079 61 T HN 0.306 nan 8.240 nan 0.000 0.516 62 L N 1.628 122.986 121.223 0.225 0.000 2.042 62 L HA -0.000 4.336 4.340 -0.006 0.000 0.210 62 L C 2.757 179.643 176.870 0.027 0.000 1.076 62 L CA 2.274 57.232 54.840 0.197 0.000 0.749 62 L CB -1.241 40.978 42.059 0.268 0.000 0.893 62 L HN 0.925 nan 8.230 nan 0.000 0.432 63 S N -0.707 115.012 115.700 0.031 0.000 2.359 63 S HA -0.256 4.210 4.470 -0.006 0.000 0.224 63 S C 1.902 176.479 174.600 -0.039 0.000 1.035 63 S CA 1.780 59.979 58.200 -0.001 0.000 1.018 63 S CB -0.314 62.891 63.200 0.009 0.000 0.876 63 S HN 0.656 nan 8.310 nan 0.000 0.448 64 E N -0.121 120.049 120.200 -0.050 0.000 2.110 64 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 64 E C 2.131 178.652 176.600 -0.131 0.000 0.988 64 E CA 1.368 57.722 56.400 -0.076 0.000 0.804 64 E CB -0.180 29.480 29.700 -0.065 0.000 0.745 64 E HN 0.370 nan 8.360 nan 0.000 0.458 65 V N 1.489 121.273 119.914 -0.217 0.000 2.295 65 V HA -0.278 3.839 4.120 -0.006 0.000 0.246 65 V C 2.082 178.076 176.094 -0.167 0.000 1.049 65 V CA 1.800 63.920 62.300 -0.299 0.000 1.024 65 V CB -0.373 31.056 31.823 -0.658 0.000 0.648 65 V HN 0.196 nan 8.190 nan 0.000 0.447 66 K N -0.176 120.157 120.400 -0.112 0.000 2.074 66 K HA -0.224 4.092 4.320 -0.006 0.000 0.209 66 K C 1.907 178.466 176.600 -0.069 0.000 1.048 66 K CA 1.888 58.134 56.287 -0.069 0.000 0.926 66 K CB -0.331 32.145 32.500 -0.040 0.000 0.713 66 K HN 0.461 nan 8.250 nan 0.000 0.444 67 D N 0.386 120.745 120.400 -0.068 0.000 2.117 67 D HA -0.099 4.537 4.640 -0.006 0.000 0.198 67 D C 1.866 178.124 176.300 -0.071 0.000 0.982 67 D CA 1.280 55.243 54.000 -0.061 0.000 0.828 67 D CB -0.192 40.576 40.800 -0.052 0.000 0.967 67 D HN 0.206 nan 8.370 nan 0.000 0.464 68 A N 0.686 123.455 122.820 -0.085 0.000 1.898 68 A HA -0.098 4.218 4.320 -0.006 0.000 0.216 68 A C 2.398 179.927 177.584 -0.092 0.000 1.181 68 A CA 0.823 52.807 52.037 -0.088 0.000 0.620 68 A CB -0.749 18.191 19.000 -0.099 0.000 0.819 68 A HN 0.183 nan 8.150 nan 0.000 0.442 69 L N -0.647 120.519 121.223 -0.094 0.000 2.017 69 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 69 L C 2.640 179.455 176.870 -0.092 0.000 1.073 69 L CA 2.022 56.807 54.840 -0.091 0.000 0.745 69 L CB -0.442 41.569 42.059 -0.080 0.000 0.894 69 L HN 0.466 nan 8.230 nan 0.000 0.432 70 K N 0.190 120.541 120.400 -0.081 0.000 2.032 70 K HA -0.219 4.098 4.320 -0.006 0.000 0.209 70 K C 1.653 178.207 176.600 -0.077 0.000 1.048 70 K CA 2.002 58.243 56.287 -0.077 0.000 0.927 70 K CB -0.019 32.443 32.500 -0.063 0.000 0.712 70 K HN 0.207 nan 8.250 nan 0.000 0.441 71 D N -0.048 120.308 120.400 -0.074 0.000 2.219 71 D HA -0.094 4.542 4.640 -0.006 0.000 0.205 71 D C 1.390 177.641 176.300 -0.082 0.000 0.970 71 D CA 1.120 55.077 54.000 -0.071 0.000 0.851 71 D CB 0.010 40.771 40.800 -0.065 0.000 0.943 71 D HN 0.374 nan 8.370 nan 0.000 0.488 72 A N -0.252 122.512 122.820 -0.094 0.000 2.218 72 A HA 0.414 4.730 4.320 -0.006 0.000 0.209 72 A C 1.702 179.217 177.584 -0.115 0.000 1.168 72 A CA 0.844 52.815 52.037 -0.110 0.000 0.804 72 A CB -0.227 18.699 19.000 -0.125 0.000 0.834 72 A HN 0.203 nan 8.150 nan 0.000 0.482 73 G N -0.860 107.874 108.800 -0.110 0.000 2.198 73 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.257 73 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.257 73 G C -0.148 174.657 174.900 -0.159 0.000 1.042 73 G CA 0.585 45.611 45.100 -0.122 0.000 0.791 73 G HN 0.500 nan 8.290 nan 0.000 0.502 74 L N -1.233 119.894 121.223 -0.160 0.000 2.354 74 L HA 0.716 5.052 4.340 -0.006 0.000 0.269 74 L C 0.293 177.046 176.870 -0.195 0.000 1.005 74 L CA -1.107 53.619 54.840 -0.191 0.000 0.819 74 L CB 2.116 44.096 42.059 -0.130 0.000 1.311 74 L HN 0.041 nan 8.230 nan 0.000 0.423 75 K N 0.922 121.157 120.400 -0.274 0.000 2.281 75 K HA 0.744 5.060 4.320 -0.006 0.000 0.242 75 K C -0.735 175.872 176.600 0.011 0.000 0.971 75 K CA -0.783 55.410 56.287 -0.157 0.000 0.834 75 K CB 2.201 34.570 32.500 -0.218 0.000 1.181 75 K HN 0.630 nan 8.250 nan 0.000 0.435 76 A N 2.234 125.086 122.820 0.054 0.000 2.347 76 A HA 0.181 4.497 4.320 -0.006 0.000 0.287 76 A C 0.715 178.356 177.584 0.095 0.000 1.199 76 A CA -0.239 51.847 52.037 0.081 0.000 0.851 76 A CB -0.318 18.711 19.000 0.049 0.000 1.118 76 A HN 0.956 nan 8.150 nan 0.000 0.525 77 I N 2.478 123.101 120.570 0.089 0.000 2.400 77 I HA 0.265 4.431 4.170 -0.006 0.000 0.248 77 I C 1.001 176.845 176.117 -0.456 0.000 1.109 77 I CA 1.188 62.410 61.300 -0.130 0.000 1.425 77 I CB 0.201 38.127 38.000 -0.122 0.000 1.094 77 I HN 0.627 nan 8.210 nan 0.000 0.425 78 G N 0.684 109.321 108.800 -0.272 0.000 2.690 78 G HA2 0.548 4.505 3.960 -0.006 0.000 0.291 78 G HA3 0.548 4.505 3.960 -0.006 0.000 0.291 78 G C -1.506 173.421 174.900 0.045 0.000 1.403 78 G CA -0.446 44.487 45.100 -0.278 0.000 0.864 78 G HN -0.062 nan 8.290 nan 0.000 0.480 79 I N 0.931 121.558 120.570 0.096 0.000 2.436 79 I HA 0.387 4.553 4.170 -0.006 0.000 0.289 79 I C -0.282 175.972 176.117 0.228 0.000 1.010 79 I CA -0.634 60.760 61.300 0.157 0.000 1.098 79 I CB 1.619 39.641 38.000 0.036 0.000 1.266 79 I HN 0.276 nan 8.210 nan 0.000 0.434 80 T N 7.766 122.501 114.554 0.301 0.000 2.853 80 T HA 0.320 4.666 4.350 -0.006 0.000 0.317 80 T C -2.460 172.391 174.700 0.251 0.000 1.059 80 T CA -1.298 60.989 62.100 0.312 0.000 0.954 80 T CB 0.925 70.014 68.868 0.369 0.000 0.994 80 T HN 0.309 nan 8.240 nan 0.000 0.479 81 P HA 0.103 nan 4.420 nan 0.000 0.268 81 P C -0.082 177.191 177.300 -0.046 0.000 1.204 81 P CA -0.206 62.940 63.100 0.076 0.000 0.768 81 P CB 0.773 32.471 31.700 -0.003 0.000 0.842 82 E N 3.185 123.285 120.200 -0.167 0.000 1.972 82 E HA 0.082 4.429 4.350 -0.006 0.000 0.292 82 E C 0.902 177.121 176.600 -0.634 0.000 1.193 82 E CA -0.088 55.974 56.400 -0.563 0.000 1.228 82 E CB -0.426 29.109 29.700 -0.275 0.000 1.167 82 E HN 0.523 nan 8.360 nan 0.000 0.479 83 I N -1.588 118.567 120.570 -0.692 0.000 3.752 83 I HA 0.006 4.172 4.170 -0.006 0.000 0.313 83 I C 0.370 176.355 176.117 -0.219 0.000 1.304 83 I CA -0.126 60.815 61.300 -0.599 0.000 1.171 83 I CB -0.533 37.099 38.000 -0.612 0.000 1.038 83 I HN 0.176 nan 8.210 nan 0.000 0.427 84 Y N -0.993 119.410 120.300 0.171 0.000 2.675 84 Y HA 0.581 5.126 4.550 -0.008 0.000 0.248 84 Y C 0.299 176.331 175.900 0.220 0.000 1.161 84 Y CA -1.346 56.847 58.100 0.155 0.000 1.203 84 Y CB -1.021 37.482 38.460 0.072 0.000 1.262 84 Y HN -0.008 nan 8.280 nan 0.000 0.544 85 L N 0.959 122.312 121.223 0.216 0.000 2.482 85 L HA 0.182 4.518 4.340 -0.006 0.000 0.242 85 L C 2.135 179.085 176.870 0.132 0.000 1.210 85 L CA -0.111 54.845 54.840 0.192 0.000 0.819 85 L CB 0.567 42.694 42.059 0.115 0.000 1.203 85 L HN 0.195 nan 8.230 nan 0.000 0.495 86 Q N 0.414 120.243 119.800 0.048 0.000 2.112 86 Q HA -0.273 4.063 4.340 -0.006 0.000 0.206 86 Q C 2.013 177.949 176.000 -0.106 0.000 0.987 86 Q CA 2.239 58.039 55.803 -0.005 0.000 0.858 86 Q CB 0.000 28.724 28.738 -0.024 0.000 0.905 86 Q HN 0.500 nan 8.270 nan 0.000 0.420 87 K N -0.700 119.524 120.400 -0.294 0.000 2.113 87 K HA -0.161 4.155 4.320 -0.006 0.000 0.208 87 K C 0.472 176.714 176.600 -0.597 0.000 1.047 87 K CA 1.376 57.297 56.287 -0.609 0.000 0.928 87 K CB 0.005 31.800 32.500 -1.175 0.000 0.716 87 K HN 0.396 nan 8.250 nan 0.000 0.446 88 W N 1.102 122.396 121.300 -0.009 0.000 2.764 88 W HA 0.174 4.828 4.660 -0.009 0.000 0.427 88 W C 1.120 177.651 176.519 0.021 0.000 0.896 88 W CA -0.065 57.277 57.345 -0.005 0.000 2.307 88 W CB -0.054 29.382 29.460 -0.039 0.000 1.192 88 W HN 0.172 nan 8.180 nan 0.000 0.731 89 S N 0.288 116.078 115.700 0.151 0.000 2.474 89 S HA -0.107 4.359 4.470 -0.006 0.000 0.235 89 S C 1.395 176.070 174.600 0.124 0.000 0.997 89 S CA 0.727 59.007 58.200 0.133 0.000 0.949 89 S CB -0.146 63.106 63.200 0.087 0.000 0.766 89 S HN 0.291 nan 8.310 nan 0.000 0.517 90 R N 1.254 121.830 120.500 0.126 0.000 2.468 90 R HA 0.454 4.791 4.340 -0.006 0.000 0.280 90 R C 0.611 176.997 176.300 0.144 0.000 0.963 90 R CA 0.300 56.473 56.100 0.121 0.000 1.083 90 R CB 0.606 30.964 30.300 0.097 0.000 1.200 90 R HN 0.506 nan 8.270 nan 0.000 0.541 91 G N -0.654 108.253 108.800 0.178 0.000 2.375 91 G HA2 0.123 4.079 3.960 -0.006 0.000 0.663 91 G HA3 0.123 4.079 3.960 -0.006 0.000 0.663 91 G C -0.403 174.629 174.900 0.219 0.000 1.391 91 G CA -0.450 44.754 45.100 0.173 0.000 0.949 91 G HN 0.093 nan 8.290 nan 0.000 0.646 92 A N -0.037 122.832 122.820 0.082 0.000 2.283 92 A HA 0.697 5.013 4.320 -0.006 0.000 0.225 92 A C 1.876 179.395 177.584 -0.108 0.000 2.109 92 A CA 1.333 53.249 52.037 -0.202 0.000 0.889 92 A CB -0.522 18.175 19.000 -0.505 0.000 1.437 92 A HN 0.969 nan 8.150 nan 0.000 0.595 93 F N 1.719 121.654 119.950 -0.025 0.000 2.216 93 F HA -0.096 4.423 4.527 -0.013 0.000 0.300 93 F C 2.379 178.208 175.800 0.047 0.000 1.085 93 F CA 1.753 59.767 58.000 0.023 0.000 1.326 93 F CB -0.207 38.826 39.000 0.054 0.000 1.027 93 F HN 0.349 nan 8.300 nan 0.000 0.497 94 T N -3.503 111.205 114.554 0.256 0.000 3.134 94 T HA 0.097 4.443 4.350 -0.006 0.000 0.260 94 T C 0.478 175.267 174.700 0.148 0.000 1.027 94 T CA -0.498 61.710 62.100 0.180 0.000 0.913 94 T CB -0.636 68.335 68.868 0.171 0.000 1.046 94 T HN 0.013 nan 8.240 nan 0.000 0.553 95 N N 3.237 122.030 118.700 0.154 0.000 2.412 95 N HA 0.046 4.782 4.740 -0.006 0.000 0.254 95 N C -1.346 174.231 175.510 0.112 0.000 1.232 95 N CA -0.980 52.158 53.050 0.147 0.000 0.880 95 N CB 1.538 40.138 38.487 0.188 0.000 1.076 95 N HN 0.106 nan 8.380 nan 0.000 0.458 96 P HA -0.079 nan 4.420 nan 0.000 0.222 96 P C -0.049 177.287 177.300 0.060 0.000 1.147 96 P CA 0.911 64.053 63.100 0.069 0.000 0.790 96 P CB 0.176 31.912 31.700 0.060 0.000 0.780 97 D N 0.313 120.753 120.400 0.067 0.000 2.316 97 D HA 0.121 4.758 4.640 -0.006 0.000 0.245 97 D C -1.662 174.677 176.300 0.066 0.000 1.171 97 D CA -2.576 51.456 54.000 0.055 0.000 0.856 97 D CB 1.083 41.912 40.800 0.047 0.000 1.090 97 D HN -0.096 nan 8.370 nan 0.000 0.476 98 P HA -0.092 nan 4.420 nan 0.000 0.219 98 P C 0.893 178.227 177.300 0.058 0.000 1.146 98 P CA 1.125 64.254 63.100 0.049 0.000 0.808 98 P CB 0.212 31.928 31.700 0.028 0.000 0.779 99 A N 0.030 122.883 122.820 0.054 0.000 1.930 99 A HA -0.029 4.287 4.320 -0.006 0.000 0.217 99 A C 2.311 179.958 177.584 0.105 0.000 1.175 99 A CA 1.805 53.878 52.037 0.061 0.000 0.627 99 A CB -1.464 17.559 19.000 0.037 0.000 0.815 99 A HN 0.199 nan 8.150 nan 0.000 0.443 100 A N 0.034 122.927 122.820 0.121 0.000 1.898 100 A HA -0.141 4.175 4.320 -0.006 0.000 0.216 100 A C 2.233 180.020 177.584 0.338 0.000 1.181 100 A CA 1.370 53.543 52.037 0.227 0.000 0.620 100 A CB -0.448 18.661 19.000 0.183 0.000 0.819 100 A HN 0.546 nan 8.150 nan 0.000 0.442 101 R N -0.421 120.193 120.500 0.191 0.000 2.081 101 R HA -0.111 4.225 4.340 -0.006 0.000 0.235 101 R C 2.490 178.855 176.300 0.108 0.000 1.131 101 R CA 1.281 57.451 56.100 0.118 0.000 0.960 101 R CB -0.533 29.821 30.300 0.089 0.000 0.856 101 R HN 0.508 nan 8.270 nan 0.000 0.436 102 A N 1.451 124.341 122.820 0.117 0.000 1.902 102 A HA -0.106 4.210 4.320 -0.006 0.000 0.217 102 A C 2.417 180.122 177.584 0.202 0.000 1.181 102 A CA 1.692 53.800 52.037 0.119 0.000 0.623 102 A CB -0.631 18.412 19.000 0.072 0.000 0.818 102 A HN 0.399 nan 8.150 nan 0.000 0.443 103 A N -0.188 122.779 122.820 0.246 0.000 1.933 103 A HA 0.164 4.480 4.320 -0.006 0.000 0.218 103 A C 2.493 180.293 177.584 0.361 0.000 1.175 103 A CA 2.068 54.308 52.037 0.338 0.000 0.628 103 A CB -0.973 18.250 19.000 0.373 0.000 0.814 103 A HN 1.043 nan 8.150 nan 0.000 0.444 104 A N -0.963 121.971 122.820 0.190 0.000 1.877 104 A HA -0.057 4.259 4.320 -0.006 0.000 0.216 104 A C 2.052 179.444 177.584 -0.319 0.000 1.186 104 A CA 1.603 53.339 52.037 -0.501 0.000 0.620 104 A CB -0.784 17.680 19.000 -0.894 0.000 0.822 104 A HN 0.750 nan 8.150 nan 0.000 0.443 105 F N 1.084 120.891 119.950 -0.239 0.000 2.091 105 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 105 F C 2.250 178.025 175.800 -0.042 0.000 1.103 105 F CA 2.293 60.200 58.000 -0.154 0.000 1.228 105 F CB -0.105 38.835 39.000 -0.100 0.000 0.984 105 F HN 0.221 nan 8.300 nan 0.000 0.477 106 E N 0.810 121.082 120.200 0.120 0.000 2.085 106 E HA -0.172 4.174 4.350 -0.006 0.000 0.194 106 E C 1.282 177.881 176.600 -0.003 0.000 0.994 106 E CA 0.672 57.121 56.400 0.082 0.000 0.801 106 E CB -0.964 28.848 29.700 0.188 0.000 0.743 106 E HN 0.358 nan 8.360 nan 0.000 0.453 110 E N 0.531 120.666 120.200 -0.108 0.000 2.110 110 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 110 E C 1.385 177.843 176.600 -0.236 0.000 0.988 110 E CA 1.556 57.883 56.400 -0.122 0.000 0.804 110 E CB 0.075 29.794 29.700 0.032 0.000 0.745 110 E HN 0.422 nan 8.360 nan 0.000 0.458 111 S N 0.425 116.004 115.700 -0.203 0.000 2.399 111 S HA -0.160 4.306 4.470 -0.006 0.000 0.231 111 S C 1.992 176.445 174.600 -0.245 0.000 1.022 111 S CA 0.866 58.888 58.200 -0.296 0.000 0.983 111 S CB -0.199 62.940 63.200 -0.103 0.000 0.803 111 S HN 0.473 nan 8.310 nan 0.000 0.480 112 A N 1.614 124.329 122.820 -0.174 0.000 1.933 112 A HA 0.042 4.358 4.320 -0.006 0.000 0.218 112 A C 2.342 179.806 177.584 -0.200 0.000 1.175 112 A CA 1.714 53.647 52.037 -0.175 0.000 0.628 112 A CB -1.414 17.554 19.000 -0.053 0.000 0.814 112 A HN 0.520 nan 8.150 nan 0.000 0.444 113 G N 0.103 108.762 108.800 -0.236 0.000 2.418 113 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.217 113 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.217 113 G C 1.379 176.167 174.900 -0.186 0.000 1.158 113 G CA 1.146 46.128 45.100 -0.197 0.000 0.771 113 G HN 0.381 nan 8.290 nan 0.000 0.545 114 I N 0.918 121.326 120.570 -0.270 0.000 2.226 114 I HA -0.103 4.063 4.170 -0.006 0.000 0.245 114 I C 2.966 178.992 176.117 -0.152 0.000 1.100 114 I CA 0.632 61.778 61.300 -0.257 0.000 1.374 114 I CB -1.238 36.450 38.000 -0.520 0.000 1.057 114 I HN 0.030 nan 8.210 nan 0.000 0.413 115 V N 1.311 121.125 119.914 -0.166 0.000 2.332 115 V HA -0.289 3.827 4.120 -0.006 0.000 0.248 115 V C 2.744 178.773 176.094 -0.109 0.000 1.055 115 V CA 1.796 64.016 62.300 -0.134 0.000 1.038 115 V CB -0.719 31.001 31.823 -0.172 0.000 0.651 115 V HN 0.393 nan 8.190 nan 0.000 0.450 116 R N -0.427 120.008 120.500 -0.110 0.000 2.073 116 R HA -0.144 4.192 4.340 -0.006 0.000 0.234 116 R C 2.351 178.614 176.300 -0.061 0.000 1.134 116 R CA 1.426 57.477 56.100 -0.081 0.000 0.952 116 R CB -0.371 29.884 30.300 -0.075 0.000 0.850 116 R HN 0.506 nan 8.270 nan 0.000 0.433 117 E N 0.760 120.925 120.200 -0.059 0.000 2.110 117 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 117 E C 1.844 178.430 176.600 -0.024 0.000 0.988 117 E CA 1.071 57.451 56.400 -0.034 0.000 0.804 117 E CB 0.056 29.743 29.700 -0.022 0.000 0.745 117 E HN 0.366 nan 8.360 nan 0.000 0.458 118 L N -0.493 120.714 121.223 -0.026 0.000 2.607 118 L HA 0.199 4.535 4.340 -0.006 0.000 0.228 118 L C 1.100 177.955 176.870 -0.026 0.000 1.123 118 L CA 0.229 55.060 54.840 -0.014 0.000 0.890 118 L CB 0.074 42.140 42.059 0.011 0.000 1.103 118 L HN 0.141 nan 8.230 nan 0.000 0.468 119 G N 1.164 109.939 108.800 -0.041 0.000 2.249 119 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.273 119 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.273 119 G C 0.435 175.300 174.900 -0.058 0.000 1.036 119 G CA 0.305 45.378 45.100 -0.046 0.000 0.824 119 G HN 0.508 nan 8.290 nan 0.000 0.504 120 A N -0.800 121.970 122.820 -0.083 0.000 2.313 120 A HA 0.668 4.984 4.320 -0.006 0.000 0.261 120 A C 1.308 178.774 177.584 -0.197 0.000 1.090 120 A CA 0.557 52.513 52.037 -0.134 0.000 0.807 120 A CB 0.363 19.273 19.000 -0.150 0.000 1.055 120 A HN 0.288 nan 8.150 nan 0.000 0.492 121 N N -1.086 117.423 118.700 -0.317 0.000 2.216 121 N HA 0.098 4.834 4.740 -0.006 0.000 0.183 121 N C -0.429 174.959 175.510 -0.203 0.000 1.017 121 N CA 1.825 54.706 53.050 -0.282 0.000 0.861 121 N CB -0.198 38.120 38.487 -0.281 0.000 0.986 121 N HN 0.712 nan 8.380 nan 0.000 0.428 122 Y N -4.284 115.964 120.300 -0.087 0.000 2.624 122 Y HA 0.537 5.083 4.550 -0.006 0.000 0.334 122 Y C -0.957 174.869 175.900 -0.123 0.000 1.155 122 Y CA -1.657 56.370 58.100 -0.122 0.000 1.046 122 Y CB 0.502 38.963 38.460 0.002 0.000 1.316 122 Y HN -0.382 nan 8.280 nan 0.000 0.457 123 V N 3.204 123.088 119.914 -0.049 0.000 2.470 123 V HA 0.206 4.323 4.120 -0.006 0.000 0.276 123 V C 0.147 176.404 176.094 0.272 0.000 1.040 123 V CA -0.561 61.745 62.300 0.010 0.000 1.008 123 V CB 0.873 32.565 31.823 -0.218 0.000 0.990 123 V HN 0.614 nan 8.190 nan 0.000 0.477 124 K N 4.864 125.488 120.400 0.373 0.000 2.267 124 K HA 0.343 4.660 4.320 -0.006 0.000 0.282 124 K C -1.023 175.756 176.600 0.298 0.000 1.078 124 K CA -0.270 56.231 56.287 0.356 0.000 0.903 124 K CB 1.232 34.014 32.500 0.471 0.000 1.111 124 K HN 0.476 nan 8.250 nan 0.000 0.475 125 V N 5.742 125.807 119.914 0.251 0.000 2.333 125 V HA 0.220 4.336 4.120 -0.006 0.000 0.274 125 V C -0.581 175.682 176.094 0.283 0.000 1.028 125 V CA -0.841 61.614 62.300 0.259 0.000 0.851 125 V CB 0.565 32.519 31.823 0.218 0.000 1.000 125 V HN 0.702 nan 8.190 nan 0.000 0.456 126 W N 10.152 131.547 121.300 0.158 0.000 2.466 126 W HA 0.565 5.225 4.660 -0.000 0.000 0.303 126 W C -2.499 174.153 176.519 0.221 0.000 0.999 126 W CA -2.454 54.976 57.345 0.141 0.000 1.437 126 W CB 2.001 31.509 29.460 0.080 0.000 1.274 126 W HN 0.379 nan 8.180 nan 0.000 0.417 127 P HA 0.191 nan 4.420 nan 0.000 0.219 127 P C 1.036 178.014 177.300 -0.537 0.000 1.832 127 P CA 0.111 63.102 63.100 -0.181 0.000 1.014 127 P CB 0.499 32.338 31.700 0.231 0.000 1.939 128 G N 1.940 110.009 108.800 -1.219 0.000 2.462 128 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.220 128 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.220 128 G C 1.232 175.850 174.900 -0.470 0.000 1.121 128 G CA 0.485 44.743 45.100 -1.402 0.000 0.758 128 G HN 0.331 nan 8.290 nan 0.000 0.559 129 Q N 0.614 120.289 119.800 -0.208 0.000 2.403 129 Q HA 0.060 4.397 4.340 -0.006 0.000 0.203 129 Q C -0.469 175.536 176.000 0.009 0.000 0.932 129 Q CA 0.268 56.054 55.803 -0.029 0.000 0.945 129 Q CB 0.448 29.238 28.738 0.087 0.000 1.045 129 Q HN 0.379 nan 8.270 nan 0.000 0.511 130 D N 0.552 120.946 120.400 -0.010 0.000 2.313 130 D HA 0.522 5.158 4.640 -0.006 0.000 0.239 130 D C 0.528 176.852 176.300 0.040 0.000 1.142 130 D CA 0.299 54.343 54.000 0.073 0.000 0.847 130 D CB 1.325 42.219 40.800 0.157 0.000 1.082 130 D HN 0.185 nan 8.370 nan 0.000 0.480 131 G N 1.262 110.103 108.800 0.068 0.000 2.534 131 G HA2 0.220 4.177 3.960 -0.006 0.000 0.142 131 G HA3 0.220 4.177 3.960 -0.006 0.000 0.142 131 G C -1.753 173.236 174.900 0.147 0.000 1.178 131 G CA -0.569 44.548 45.100 0.029 0.000 1.037 131 G HN 0.374 nan 8.290 nan 0.000 0.474 132 W N -0.345 120.992 121.300 0.061 0.000 3.137 132 W HA 0.730 5.383 4.660 -0.011 0.000 0.324 132 W C -1.279 175.283 176.519 0.071 0.000 1.253 132 W CA -0.396 56.996 57.345 0.077 0.000 1.183 132 W CB 1.075 30.582 29.460 0.078 0.000 1.424 132 W HN 0.454 nan 8.180 nan 0.000 0.566 133 D N -0.005 120.688 120.400 0.488 0.000 2.455 133 D HA 0.111 4.747 4.640 -0.006 0.000 0.228 133 D C -0.583 175.897 176.300 0.300 0.000 1.070 133 D CA 1.037 55.197 54.000 0.266 0.000 0.881 133 D CB 0.903 41.796 40.800 0.154 0.000 1.087 133 D HN 0.133 nan 8.370 nan 0.000 0.498 134 Y N -0.029 120.567 120.300 0.494 0.000 2.499 134 Y HA 0.387 4.932 4.550 -0.008 0.000 0.347 134 Y C -2.190 173.731 175.900 0.035 0.000 0.987 134 Y CA -2.577 55.692 58.100 0.282 0.000 1.044 134 Y CB 1.469 40.028 38.460 0.166 0.000 1.245 134 Y HN -0.308 nan 8.280 nan 0.000 0.461 135 P HA 0.035 nan 4.420 nan 0.000 0.265 135 P C -0.384 176.984 177.300 0.114 0.000 1.187 135 P CA 0.768 63.788 63.100 -0.133 0.000 0.766 135 P CB 0.118 31.820 31.700 0.003 0.000 0.820 136 F N -0.785 119.063 119.950 -0.169 0.000 2.748 136 F HA -0.272 4.250 4.527 -0.009 0.000 0.370 136 F C 1.838 177.560 175.800 -0.129 0.000 0.620 136 F CA 1.434 59.355 58.000 -0.131 0.000 1.233 136 F CB -1.730 37.225 39.000 -0.076 0.000 1.708 136 F HN 0.381 nan 8.300 nan 0.000 0.298 137 Q N 1.000 120.828 119.800 0.048 0.000 2.167 137 Q HA -0.007 4.329 4.340 -0.006 0.000 0.202 137 Q C 0.671 176.667 176.000 -0.007 0.000 0.970 137 Q CA 1.626 57.467 55.803 0.063 0.000 0.855 137 Q CB 0.345 29.197 28.738 0.190 0.000 0.911 137 Q HN 0.426 nan 8.270 nan 0.000 0.438 138 V N -2.491 117.333 119.914 -0.150 0.000 2.914 138 V HA 0.506 4.622 4.120 -0.006 0.000 0.314 138 V C -0.474 175.415 176.094 -0.342 0.000 1.084 138 V CA -0.932 61.252 62.300 -0.193 0.000 0.963 138 V CB 1.667 33.398 31.823 -0.154 0.000 1.025 138 V HN 0.048 nan 8.190 nan 0.000 0.432 139 S N 1.685 117.271 115.700 -0.189 0.000 2.430 139 S HA 0.249 4.715 4.470 -0.006 0.000 0.282 139 S C 0.949 175.440 174.600 -0.180 0.000 1.186 139 S CA -0.259 57.845 58.200 -0.161 0.000 1.060 139 S CB -0.242 62.929 63.200 -0.048 0.000 0.966 139 S HN 0.889 nan 8.310 nan 0.000 0.501 140 H N 4.451 123.495 119.070 -0.043 0.000 2.387 140 H HA -0.068 4.484 4.556 -0.007 0.000 0.299 140 H C 2.008 177.357 175.328 0.035 0.000 1.090 140 H CA 1.693 57.725 56.048 -0.026 0.000 1.332 140 H CB -0.014 29.687 29.762 -0.101 0.000 1.386 140 H HN 0.679 nan 8.280 nan 0.000 0.516 141 K N 0.726 121.200 120.400 0.123 0.000 2.002 141 K HA -0.143 4.174 4.320 -0.006 0.000 0.209 141 K C 1.771 178.432 176.600 0.102 0.000 1.048 141 K CA 1.516 57.868 56.287 0.109 0.000 0.930 141 K CB 0.199 32.737 32.500 0.062 0.000 0.714 141 K HN 0.126 nan 8.250 nan 0.000 0.438 142 N N 0.914 119.649 118.700 0.059 0.000 2.270 142 N HA -0.134 4.602 4.740 -0.006 0.000 0.181 142 N C 1.675 177.222 175.510 0.061 0.000 1.016 142 N CA 0.653 53.729 53.050 0.044 0.000 0.870 142 N CB -0.266 38.235 38.487 0.023 0.000 0.979 142 N HN 0.133 nan 8.380 nan 0.000 0.431 143 L N 0.182 121.457 121.223 0.086 0.000 2.017 143 L HA -0.060 4.277 4.340 -0.006 0.000 0.208 143 L C 2.132 179.099 176.870 0.162 0.000 1.073 143 L CA 1.484 56.397 54.840 0.120 0.000 0.745 143 L CB -0.481 41.663 42.059 0.142 0.000 0.894 143 L HN 0.341 nan 8.230 nan 0.000 0.432 144 W N 0.436 121.706 121.300 -0.051 0.000 2.402 144 W HA -0.226 4.432 4.660 -0.004 0.000 0.286 144 W C 2.402 178.851 176.519 -0.117 0.000 1.221 144 W CA 1.342 58.610 57.345 -0.130 0.000 1.257 144 W CB 0.128 29.507 29.460 -0.135 0.000 1.120 144 W HN 0.242 nan 8.180 nan 0.000 0.551 145 K N 0.688 121.050 120.400 -0.064 0.000 2.057 145 K HA -0.205 4.112 4.320 -0.006 0.000 0.207 145 K C 2.181 178.686 176.600 -0.158 0.000 1.049 145 K CA 1.532 57.725 56.287 -0.156 0.000 0.931 145 K CB -0.571 31.899 32.500 -0.050 0.000 0.714 145 K HN 0.175 nan 8.250 nan 0.000 0.440 146 L N 0.458 121.640 121.223 -0.069 0.000 2.042 146 L HA -0.197 4.139 4.340 -0.006 0.000 0.210 146 L C 2.622 179.457 176.870 -0.059 0.000 1.076 146 L CA 1.334 56.162 54.840 -0.021 0.000 0.749 146 L CB -0.567 41.522 42.059 0.050 0.000 0.893 146 L HN 0.320 nan 8.230 nan 0.000 0.432 147 A N -0.499 122.232 122.820 -0.147 0.000 1.883 147 A HA -0.168 4.148 4.320 -0.006 0.000 0.217 147 A C 2.304 179.651 177.584 -0.395 0.000 1.186 147 A CA 2.022 53.904 52.037 -0.259 0.000 0.624 147 A CB -0.845 17.941 19.000 -0.356 0.000 0.822 147 A HN 0.202 nan 8.150 nan 0.000 0.444 148 V N 0.426 119.965 119.914 -0.625 0.000 2.323 148 V HA -0.189 3.927 4.120 -0.006 0.000 0.244 148 V C 2.158 178.106 176.094 -0.243 0.000 1.041 148 V CA 2.221 64.222 62.300 -0.499 0.000 1.025 148 V CB -0.802 30.581 31.823 -0.735 0.000 0.656 148 V HN 0.486 nan 8.190 nan 0.000 0.451 149 D N 0.546 120.829 120.400 -0.196 0.000 2.144 149 D HA -0.020 4.617 4.640 -0.006 0.000 0.199 149 D C 1.362 177.642 176.300 -0.032 0.000 0.984 149 D CA 1.205 55.146 54.000 -0.099 0.000 0.834 149 D CB -0.552 40.203 40.800 -0.076 0.000 0.955 149 D HN 0.475 nan 8.370 nan 0.000 0.465 153 D N 1.618 122.029 120.400 0.019 0.000 2.117 153 D HA -0.149 4.488 4.640 -0.006 0.000 0.197 153 D C 1.769 178.171 176.300 0.169 0.000 0.987 153 D CA 1.387 55.411 54.000 0.041 0.000 0.829 153 D CB -0.023 40.771 40.800 -0.010 0.000 0.961 153 D HN 0.170 nan 8.370 nan 0.000 0.460 154 L N 0.888 122.228 121.223 0.196 0.000 1.994 154 L HA -0.075 4.261 4.340 -0.006 0.000 0.208 154 L C 2.103 178.808 176.870 -0.274 0.000 1.071 154 L CA 2.093 56.979 54.840 0.076 0.000 0.745 154 L CB -0.817 41.218 42.059 -0.040 0.000 0.892 154 L HN -0.019 nan 8.230 nan 0.000 0.431 155 A N -0.633 121.912 122.820 -0.458 0.000 1.930 155 A HA 0.008 4.324 4.320 -0.006 0.000 0.217 155 A C 2.305 179.854 177.584 -0.058 0.000 1.175 155 A CA 1.273 53.021 52.037 -0.482 0.000 0.627 155 A CB -1.553 17.260 19.000 -0.311 0.000 0.815 155 A HN 0.549 nan 8.150 nan 0.000 0.443 156 G N -0.536 108.257 108.800 -0.012 0.000 2.432 156 G HA2 0.046 4.002 3.960 -0.006 0.000 0.219 156 G HA3 0.046 4.002 3.960 -0.006 0.000 0.219 156 G C 1.519 176.475 174.900 0.093 0.000 1.135 156 G CA 1.139 46.267 45.100 0.047 0.000 0.767 156 G HN 0.792 nan 8.290 nan 0.000 0.550 157 A N -0.051 122.851 122.820 0.136 0.000 2.167 157 A HA 0.158 4.474 4.320 -0.006 0.000 0.214 157 A C 1.175 178.921 177.584 0.270 0.000 1.151 157 A CA 0.449 52.613 52.037 0.212 0.000 0.735 157 A CB 0.062 19.241 19.000 0.298 0.000 0.802 157 A HN 0.303 nan 8.150 nan 0.000 0.467 158 N N -0.329 118.521 118.700 0.250 0.000 2.703 158 N HA 0.140 4.876 4.740 -0.006 0.000 0.283 158 N C -2.527 173.150 175.510 0.278 0.000 1.851 158 N CA -0.778 52.447 53.050 0.292 0.000 0.826 158 N CB 1.171 39.929 38.487 0.451 0.000 1.239 158 N HN 0.194 nan 8.380 nan 0.000 0.495 159 P HA -0.099 nan 4.420 nan 0.000 0.225 159 P C 0.662 178.042 177.300 0.133 0.000 1.148 159 P CA 1.171 64.366 63.100 0.157 0.000 0.779 159 P CB 0.275 32.041 31.700 0.109 0.000 0.780 160 D N -0.737 119.728 120.400 0.109 0.000 2.340 160 D HA 0.016 4.653 4.640 -0.006 0.000 0.220 160 D C 0.385 176.704 176.300 0.033 0.000 1.039 160 D CA 0.062 54.098 54.000 0.059 0.000 0.866 160 D CB -0.114 40.707 40.800 0.036 0.000 0.913 160 D HN 0.027 nan 8.370 nan 0.000 0.523 161 V N 0.514 120.468 119.914 0.066 0.000 2.555 161 V HA 0.244 4.360 4.120 -0.006 0.000 0.302 161 V C 0.122 176.188 176.094 -0.047 0.000 1.038 161 V CA -1.062 61.205 62.300 -0.056 0.000 0.887 161 V CB 2.346 34.072 31.823 -0.162 0.000 0.991 161 V HN -0.117 nan 8.190 nan 0.000 0.434 162 K N 3.286 123.603 120.400 -0.138 0.000 2.174 162 K HA 0.544 4.860 4.320 -0.006 0.000 0.275 162 K C -1.402 175.116 176.600 -0.135 0.000 1.015 162 K CA -0.084 56.201 56.287 -0.003 0.000 0.933 162 K CB 0.874 33.269 32.500 -0.175 0.000 1.025 162 K HN 0.426 nan 8.250 nan 0.000 0.463 163 F N 1.236 121.381 119.950 0.324 0.000 2.427 163 F HA 0.344 4.871 4.527 0.000 0.000 0.348 163 F C 0.154 176.084 175.800 0.216 0.000 1.125 163 F CA -0.851 57.289 58.000 0.233 0.000 0.989 163 F CB 1.690 40.765 39.000 0.125 0.000 1.165 163 F HN 0.443 nan 8.300 nan 0.000 0.442 164 A N 5.501 128.458 122.820 0.228 0.000 2.253 164 A HA 0.685 5.001 4.320 -0.006 0.000 0.316 164 A C -0.323 177.232 177.584 -0.048 0.000 1.327 164 A CA -0.534 51.500 52.037 -0.005 0.000 0.917 164 A CB -0.059 18.729 19.000 -0.353 0.000 1.162 164 A HN 0.757 nan 8.150 nan 0.000 0.535 165 I N 2.212 122.698 120.570 -0.140 0.000 2.337 165 I HA 0.112 4.278 4.170 -0.006 0.000 0.291 165 I C 0.681 176.771 176.117 -0.045 0.000 1.046 165 I CA 0.099 61.287 61.300 -0.188 0.000 1.324 165 I CB 1.087 38.780 38.000 -0.513 0.000 1.409 165 I HN 0.744 nan 8.210 nan 0.000 0.494 166 E N 8.016 128.261 120.200 0.075 0.000 1.963 166 E HA 0.125 4.471 4.350 -0.006 0.000 0.274 166 E C -0.839 175.934 176.600 0.290 0.000 1.061 166 E CA -0.696 55.784 56.400 0.134 0.000 0.847 166 E CB 0.431 30.234 29.700 0.173 0.000 1.083 166 E HN 0.456 nan 8.360 nan 0.000 0.402 167 Y N 2.866 123.290 120.300 0.207 0.000 2.357 167 Y HA 0.404 4.949 4.550 -0.007 0.000 0.340 167 Y C -0.338 175.733 175.900 0.285 0.000 1.260 167 Y CA -0.702 57.547 58.100 0.248 0.000 1.425 167 Y CB 0.736 39.303 38.460 0.179 0.000 1.326 167 Y HN 0.254 nan 8.280 nan 0.000 0.580 168 K N 3.232 123.855 120.400 0.371 0.000 2.569 168 K HA 0.272 4.588 4.320 -0.006 0.000 0.259 168 K C -2.767 173.822 176.600 -0.020 0.000 0.932 168 K CA -1.753 54.564 56.287 0.049 0.000 0.833 168 K CB 2.320 34.806 32.500 -0.023 0.000 1.340 168 K HN 0.332 nan 8.250 nan 0.000 0.429 169 P HA -0.164 nan 4.420 nan 0.000 0.215 169 P C -0.602 176.593 177.300 -0.175 0.000 1.157 169 P CA 1.308 64.257 63.100 -0.253 0.000 0.874 169 P CB 0.142 31.521 31.700 -0.535 0.000 0.790 170 R N -3.149 117.268 120.500 -0.139 0.000 2.855 170 R HA 0.425 4.761 4.340 -0.006 0.000 0.274 170 R C -1.463 174.752 176.300 -0.141 0.000 0.997 170 R CA -0.896 55.122 56.100 -0.137 0.000 0.856 170 R CB 0.435 30.660 30.300 -0.124 0.000 1.378 170 R HN -0.142 nan 8.270 nan 0.000 0.462 171 E N 0.347 120.483 120.200 -0.107 0.000 7.486 171 E HA -0.069 4.278 4.350 -0.006 0.000 0.266 171 E C -2.014 174.622 176.600 0.060 0.000 0.825 171 E CA 0.209 56.565 56.400 -0.072 0.000 1.529 171 E CB 0.227 29.684 29.700 -0.404 0.000 0.910 171 E HN 0.602 nan 8.360 nan 0.000 0.263 172 P HA -0.026 nan 4.420 nan 0.000 0.236 172 P C 0.209 177.531 177.300 0.036 0.000 1.177 172 P CA 0.524 63.669 63.100 0.075 0.000 0.773 172 P CB 0.217 31.972 31.700 0.092 0.000 0.878 173 R N -0.128 120.356 120.500 -0.026 0.000 2.637 173 R HA 0.157 4.493 4.340 -0.006 0.000 0.269 173 R C 1.657 177.882 176.300 -0.126 0.000 1.089 173 R CA -0.538 55.518 56.100 -0.074 0.000 1.177 173 R CB -0.359 29.862 30.300 -0.132 0.000 1.091 173 R HN -0.127 nan 8.270 nan 0.000 0.540 174 V N 0.453 120.250 119.914 -0.194 0.000 2.515 174 V HA -0.175 3.941 4.120 -0.006 0.000 0.250 174 V C 0.903 176.691 176.094 -0.510 0.000 1.058 174 V CA 1.757 63.899 62.300 -0.263 0.000 1.064 174 V CB -0.614 31.074 31.823 -0.224 0.000 0.675 174 V HN 0.599 nan 8.190 nan 0.000 0.461 178 W N 4.871 126.250 121.300 0.133 0.000 2.072 178 W HA 0.494 5.152 4.660 -0.004 0.000 0.413 178 W C 0.618 177.187 176.519 0.084 0.000 0.865 178 W CA -0.294 57.139 57.345 0.148 0.000 1.579 178 W CB 0.428 29.991 29.460 0.172 0.000 1.720 178 W HN 0.486 nan 8.180 nan 0.000 0.301 179 D N -0.114 120.337 120.400 0.085 0.000 2.389 179 D HA 0.023 4.659 4.640 -0.006 0.000 0.206 179 D C 0.532 176.822 176.300 -0.017 0.000 1.055 179 D CA 0.281 54.292 54.000 0.018 0.000 0.856 179 D CB 0.129 40.863 40.800 -0.110 0.000 0.957 179 D HN 0.136 nan 8.370 nan 0.000 0.509 180 S N -1.932 113.659 115.700 -0.181 0.000 2.596 180 S HA 0.642 5.108 4.470 -0.006 0.000 0.270 180 S C 0.860 174.851 174.600 -1.014 0.000 1.155 180 S CA -0.366 57.516 58.200 -0.531 0.000 0.827 180 S CB 1.398 64.399 63.200 -0.332 0.000 1.130 180 S HN 0.047 nan 8.310 nan 0.000 0.467 181 A N 1.336 123.367 122.820 -1.316 0.000 1.883 181 A HA 0.217 4.533 4.320 -0.006 0.000 0.217 181 A C 2.316 179.677 177.584 -0.371 0.000 1.186 181 A CA 2.250 53.757 52.037 -0.884 0.000 0.624 181 A CB -1.658 17.086 19.000 -0.427 0.000 0.822 181 A HN 1.618 nan 8.150 nan 0.000 0.444 182 A N -0.520 122.130 122.820 -0.284 0.000 1.898 182 A HA -0.118 4.198 4.320 -0.006 0.000 0.216 182 A C 2.179 179.686 177.584 -0.129 0.000 1.181 182 A CA 2.071 54.009 52.037 -0.165 0.000 0.620 182 A CB -0.435 18.476 19.000 -0.147 0.000 0.819 182 A HN 0.448 nan 8.150 nan 0.000 0.442 183 R N -0.068 120.325 120.500 -0.179 0.000 2.096 183 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 183 R C 2.024 178.354 176.300 0.049 0.000 1.127 183 R CA 2.485 58.481 56.100 -0.173 0.000 0.968 183 R CB -1.337 28.774 30.300 -0.315 0.000 0.861 183 R HN 0.463 nan 8.270 nan 0.000 0.440 184 T N 0.893 115.525 114.554 0.131 0.000 2.777 184 T HA -0.041 4.306 4.350 -0.006 0.000 0.266 184 T C 1.723 176.603 174.700 0.298 0.000 1.040 184 T CA 1.423 63.782 62.100 0.432 0.000 1.141 184 T CB -0.154 68.897 68.868 0.304 0.000 0.868 184 T HN 0.143 nan 8.240 nan 0.000 0.444 185 L N 0.398 121.684 121.223 0.105 0.000 2.083 185 L HA -0.019 4.317 4.340 -0.006 0.000 0.209 185 L C 2.465 179.397 176.870 0.103 0.000 1.083 185 L CA 0.960 55.842 54.840 0.069 0.000 0.752 185 L CB -0.582 41.480 42.059 0.005 0.000 0.899 185 L HN 0.253 nan 8.230 nan 0.000 0.433 186 L N -0.510 120.778 121.223 0.108 0.000 2.017 186 L HA -0.154 4.182 4.340 -0.006 0.000 0.208 186 L C 2.675 179.673 176.870 0.213 0.000 1.073 186 L CA 1.491 56.405 54.840 0.124 0.000 0.745 186 L CB -1.122 40.987 42.059 0.084 0.000 0.894 186 L HN 0.325 nan 8.230 nan 0.000 0.432 187 G N 0.170 109.188 108.800 0.363 0.000 2.418 187 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.217 187 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.217 187 G C 1.579 176.645 174.900 0.276 0.000 1.158 187 G CA 0.689 46.001 45.100 0.354 0.000 0.771 187 G HN 0.288 nan 8.290 nan 0.000 0.545 188 I N 0.437 121.166 120.570 0.265 0.000 2.226 188 I HA -0.166 4.000 4.170 -0.006 0.000 0.245 188 I C 2.767 178.928 176.117 0.074 0.000 1.100 188 I CA 1.211 62.580 61.300 0.115 0.000 1.374 188 I CB -0.261 37.767 38.000 0.047 0.000 1.057 188 I HN 0.269 nan 8.210 nan 0.000 0.413 189 E N 0.776 121.023 120.200 0.079 0.000 2.038 189 E HA -0.261 4.085 4.350 -0.006 0.000 0.195 189 E C 1.779 178.405 176.600 0.045 0.000 1.000 189 E CA 1.687 58.120 56.400 0.055 0.000 0.803 189 E CB -0.105 29.627 29.700 0.054 0.000 0.750 189 E HN 0.457 nan 8.360 nan 0.000 0.448 190 D N 0.445 120.875 120.400 0.050 0.000 2.117 190 D HA -0.129 4.507 4.640 -0.006 0.000 0.197 190 D C 1.980 178.276 176.300 -0.007 0.000 0.987 190 D CA 0.802 54.812 54.000 0.015 0.000 0.829 190 D CB -0.215 40.581 40.800 -0.006 0.000 0.961 190 D HN 0.184 nan 8.370 nan 0.000 0.460 191 I N 0.187 120.758 120.570 0.002 0.000 2.226 191 I HA -0.157 4.010 4.170 -0.006 0.000 0.245 191 I C 1.675 177.793 176.117 0.003 0.000 1.100 191 I CA 1.272 62.565 61.300 -0.010 0.000 1.374 191 I CB -0.324 37.675 38.000 -0.001 0.000 1.057 191 I HN 0.156 nan 8.210 nan 0.000 0.413 192 G N 1.310 110.122 108.800 0.019 0.000 2.147 192 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.244 192 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.244 192 G C -0.018 174.902 174.900 0.034 0.000 1.005 192 G CA -0.151 44.964 45.100 0.025 0.000 0.713 192 G HN 0.278 nan 8.290 nan 0.000 0.515 193 L N -0.447 120.801 121.223 0.042 0.000 2.346 193 L HA 0.489 4.825 4.340 -0.006 0.000 0.274 193 L C 0.652 177.579 176.870 0.095 0.000 1.007 193 L CA -1.168 53.710 54.840 0.063 0.000 0.818 193 L CB 1.514 43.608 42.059 0.060 0.000 1.284 193 L HN -0.103 nan 8.230 nan 0.000 0.424 194 D N 0.522 120.989 120.400 0.112 0.000 2.269 194 D HA -0.110 4.526 4.640 -0.006 0.000 0.208 194 D C 1.258 177.700 176.300 0.237 0.000 0.963 194 D CA 0.990 55.079 54.000 0.148 0.000 0.864 194 D CB 0.063 40.936 40.800 0.121 0.000 0.936 194 D HN 0.549 nan 8.370 nan 0.000 0.505 195 N N 0.356 119.205 118.700 0.247 0.000 2.314 195 N HA -0.028 4.708 4.740 -0.006 0.000 0.200 195 N C -0.383 175.427 175.510 0.500 0.000 1.135 195 N CA -0.003 53.262 53.050 0.359 0.000 0.835 195 N CB 0.351 39.022 38.487 0.308 0.000 0.989 195 N HN -0.111 nan 8.380 nan 0.000 0.478 196 V N 0.026 120.135 119.914 0.325 0.000 2.417 196 V HA 0.826 4.942 4.120 -0.006 0.000 0.291 196 V C 0.653 176.612 176.094 -0.226 0.000 1.024 196 V CA -0.543 61.847 62.300 0.150 0.000 0.861 196 V CB 1.057 32.893 31.823 0.021 0.000 0.985 196 V HN 0.408 nan 8.190 nan 0.000 0.436 197 G N 3.145 111.518 108.800 -0.711 0.000 3.058 197 G HA2 0.728 4.684 3.960 -0.006 0.000 0.282 197 G HA3 0.728 4.684 3.960 -0.006 0.000 0.282 197 G C -1.495 172.978 174.900 -0.712 0.000 1.248 197 G CA -0.556 43.711 45.100 -1.389 0.000 0.822 197 G HN 0.536 nan 8.290 nan 0.000 0.579 198 V N 0.798 120.368 119.914 -0.573 0.000 2.604 198 V HA 0.523 4.639 4.120 -0.006 0.000 0.305 198 V C -0.837 175.178 176.094 -0.133 0.000 1.043 198 V CA -0.885 61.289 62.300 -0.210 0.000 0.888 198 V CB 1.854 33.645 31.823 -0.053 0.000 0.995 198 V HN 0.576 nan 8.190 nan 0.000 0.429 199 L N 5.600 126.758 121.223 -0.108 0.000 2.264 199 L HA 0.512 4.849 4.340 -0.006 0.000 0.287 199 L C -0.682 176.110 176.870 -0.130 0.000 1.039 199 L CA -0.419 54.352 54.840 -0.114 0.000 0.829 199 L CB 0.985 42.964 42.059 -0.133 0.000 1.211 199 L HN 0.688 nan 8.230 nan 0.000 0.427 200 L N 5.823 126.983 121.223 -0.105 0.000 2.282 200 L HA 0.338 4.675 4.340 -0.006 0.000 0.287 200 L C -0.152 176.598 176.870 -0.201 0.000 1.075 200 L CA 0.183 54.934 54.840 -0.148 0.000 0.839 200 L CB 0.456 42.519 42.059 0.007 0.000 1.219 200 L HN 0.493 nan 8.230 nan 0.000 0.434 201 D N 3.762 123.909 120.400 -0.422 0.000 2.347 201 D HA -0.030 4.606 4.640 -0.006 0.000 0.235 201 D C 0.980 177.033 176.300 -0.413 0.000 1.149 201 D CA -0.235 53.481 54.000 -0.473 0.000 0.850 201 D CB 0.661 40.895 40.800 -0.943 0.000 1.061 201 D HN 0.585 nan 8.370 nan 0.000 0.487 202 F N 4.057 123.671 119.950 -0.559 0.000 2.120 202 F HA -0.140 4.383 4.527 -0.006 0.000 0.300 202 F C 1.930 177.513 175.800 -0.361 0.000 1.095 202 F CA 2.299 59.884 58.000 -0.691 0.000 1.249 202 F CB -0.074 38.344 39.000 -0.970 0.000 0.995 202 F HN 0.460 nan 8.300 nan 0.000 0.480 203 G N -1.261 107.433 108.800 -0.176 0.000 2.408 203 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.217 203 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.217 203 G C 1.388 176.320 174.900 0.052 0.000 1.150 203 G CA 0.970 46.020 45.100 -0.082 0.000 0.776 203 G HN 0.580 nan 8.290 nan 0.000 0.542 204 H N 0.516 119.510 119.070 -0.127 0.000 2.321 204 H HA -0.006 4.546 4.556 -0.006 0.000 0.300 204 H C 3.027 178.206 175.328 -0.248 0.000 1.087 204 H CA 0.563 56.535 56.048 -0.127 0.000 1.319 204 H CB 0.108 29.722 29.762 -0.248 0.000 1.379 204 H HN 0.430 nan 8.280 nan 0.000 0.501 205 A N 1.197 123.942 122.820 -0.126 0.000 1.883 205 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 205 A C 2.350 179.781 177.584 -0.255 0.000 1.186 205 A CA 1.401 53.370 52.037 -0.114 0.000 0.624 205 A CB -0.732 18.184 19.000 -0.141 0.000 0.822 205 A HN 0.277 nan 8.150 nan 0.000 0.444 206 L N -0.918 120.057 121.223 -0.414 0.000 1.994 206 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 206 L C 2.530 179.290 176.870 -0.183 0.000 1.071 206 L CA 2.490 57.084 54.840 -0.409 0.000 0.745 206 L CB -0.728 40.956 42.059 -0.625 0.000 0.892 206 L HN 0.683 nan 8.230 nan 0.000 0.431 207 Y N -1.784 118.400 120.300 -0.194 0.000 2.561 207 Y HA 0.265 4.811 4.550 -0.006 0.000 0.291 207 Y C 1.889 177.735 175.900 -0.090 0.000 1.141 207 Y CA 0.551 58.582 58.100 -0.115 0.000 1.303 207 Y CB -1.223 37.185 38.460 -0.087 0.000 1.015 207 Y HN 0.040 nan 8.280 nan 0.000 0.547 208 G N 0.216 108.696 108.800 -0.534 0.000 2.679 208 G HA2 0.226 4.182 3.960 -0.006 0.000 0.212 208 G HA3 0.226 4.182 3.960 -0.006 0.000 0.212 208 G C 1.449 176.221 174.900 -0.214 0.000 1.137 208 G CA 0.308 45.156 45.100 -0.420 0.000 0.787 208 G HN 1.060 nan 8.290 nan 0.000 0.534 209 G N -0.530 108.173 108.800 -0.162 0.000 2.175 209 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.244 209 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.244 209 G C 0.159 174.993 174.900 -0.109 0.000 0.982 209 G CA 0.287 45.320 45.100 -0.112 0.000 0.641 209 G HN 0.572 nan 8.290 nan 0.000 0.527 210 E N 0.404 120.528 120.200 -0.126 0.000 2.345 210 E HA 0.477 4.824 4.350 -0.006 0.000 0.259 210 E C 0.363 176.901 176.600 -0.103 0.000 1.117 210 E CA 0.142 56.481 56.400 -0.102 0.000 0.913 210 E CB 0.999 30.649 29.700 -0.084 0.000 1.057 210 E HN 0.204 nan 8.360 nan 0.000 0.432 211 S N 1.705 117.367 115.700 -0.064 0.000 2.416 211 S HA 0.147 4.613 4.470 -0.006 0.000 0.287 211 S C -1.928 172.662 174.600 -0.016 0.000 1.139 211 S CA -1.618 56.560 58.200 -0.037 0.000 1.058 211 S CB 0.560 63.760 63.200 0.001 0.000 0.967 211 S HN 0.210 nan 8.310 nan 0.000 0.495 212 P HA -0.087 nan 4.420 nan 0.000 0.216 212 P C 1.454 178.918 177.300 0.273 0.000 1.150 212 P CA 1.476 64.598 63.100 0.038 0.000 0.837 212 P CB 0.033 31.607 31.700 -0.210 0.000 0.786 213 A N -0.027 122.944 122.820 0.252 0.000 1.883 213 A HA -0.287 4.029 4.320 -0.006 0.000 0.217 213 A C 2.218 179.832 177.584 0.051 0.000 1.186 213 A CA 2.435 54.566 52.037 0.157 0.000 0.624 213 A CB -1.727 17.364 19.000 0.152 0.000 0.822 213 A HN 0.220 nan 8.150 nan 0.000 0.444 214 D N -0.849 119.578 120.400 0.045 0.000 2.117 214 D HA -0.099 4.537 4.640 -0.006 0.000 0.197 214 D C 2.030 178.328 176.300 -0.004 0.000 0.987 214 D CA 1.612 55.617 54.000 0.010 0.000 0.829 214 D CB -0.009 40.792 40.800 0.002 0.000 0.961 214 D HN 0.345 nan 8.370 nan 0.000 0.460 215 S N -0.277 115.435 115.700 0.019 0.000 2.382 215 S HA -0.132 4.334 4.470 -0.006 0.000 0.228 215 S C 2.106 176.709 174.600 0.005 0.000 1.027 215 S CA 0.943 59.156 58.200 0.021 0.000 0.991 215 S CB -0.476 62.772 63.200 0.081 0.000 0.823 215 S HN 0.487 nan 8.310 nan 0.000 0.469 216 A N 1.310 124.125 122.820 -0.009 0.000 1.883 216 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 216 A C 2.138 179.626 177.584 -0.159 0.000 1.186 216 A CA 2.009 53.948 52.037 -0.162 0.000 0.624 216 A CB -0.814 17.955 19.000 -0.385 0.000 0.822 216 A HN 0.439 nan 8.150 nan 0.000 0.444 217 Q N -0.713 119.020 119.800 -0.112 0.000 2.050 217 Q HA -0.129 4.208 4.340 -0.006 0.000 0.202 217 Q C 1.872 177.839 176.000 -0.056 0.000 0.980 217 Q CA 1.783 57.535 55.803 -0.086 0.000 0.840 217 Q CB -0.519 28.184 28.738 -0.059 0.000 0.898 217 Q HN 0.510 nan 8.270 nan 0.000 0.424 218 L N -0.281 120.915 121.223 -0.045 0.000 2.046 218 L HA -0.099 4.237 4.340 -0.006 0.000 0.208 218 L C 2.008 178.859 176.870 -0.033 0.000 1.077 218 L CA 1.652 56.470 54.840 -0.036 0.000 0.747 218 L CB -0.332 41.703 42.059 -0.040 0.000 0.896 218 L HN 0.368 nan 8.230 nan 0.000 0.432 219 I N -1.262 119.283 120.570 -0.041 0.000 2.286 219 I HA -0.271 3.895 4.170 -0.006 0.000 0.245 219 I C 2.315 178.421 176.117 -0.019 0.000 1.104 219 I CA 1.151 62.430 61.300 -0.035 0.000 1.397 219 I CB -0.208 37.769 38.000 -0.038 0.000 1.072 219 I HN 0.175 nan 8.210 nan 0.000 0.417 220 I N 0.809 121.356 120.570 -0.038 0.000 2.286 220 I HA -0.303 3.863 4.170 -0.006 0.000 0.248 220 I C 1.844 177.981 176.117 0.034 0.000 1.115 220 I CA 1.308 62.614 61.300 0.010 0.000 1.392 220 I CB -0.414 37.570 38.000 -0.027 0.000 1.065 220 I HN 0.230 nan 8.210 nan 0.000 0.418 221 D N 0.656 121.060 120.400 0.007 0.000 2.263 221 D HA -0.132 4.504 4.640 -0.006 0.000 0.208 221 D C 1.908 178.223 176.300 0.024 0.000 0.971 221 D CA 1.071 55.079 54.000 0.013 0.000 0.867 221 D CB -0.105 40.695 40.800 -0.001 0.000 0.929 221 D HN 0.303 nan 8.370 nan 0.000 0.492 222 R N -0.885 119.630 120.500 0.025 0.000 2.432 222 R HA 0.248 4.584 4.340 -0.006 0.000 0.260 222 R C 0.912 177.247 176.300 0.058 0.000 0.935 222 R CA 0.301 56.420 56.100 0.033 0.000 1.080 222 R CB 0.757 31.067 30.300 0.017 0.000 1.155 222 R HN 0.044 nan 8.270 nan 0.000 0.531 223 G N 1.722 110.572 108.800 0.083 0.000 2.198 223 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.260 223 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.260 223 G C 0.554 175.566 174.900 0.186 0.000 1.025 223 G CA 0.051 45.235 45.100 0.141 0.000 0.769 223 G HN 0.208 nan 8.290 nan 0.000 0.507 224 R N -1.180 119.381 120.500 0.101 0.000 2.543 224 R HA 0.253 4.590 4.340 -0.006 0.000 0.323 224 R C 0.611 176.872 176.300 -0.066 0.000 1.002 224 R CA -0.479 55.590 56.100 -0.051 0.000 1.106 224 R CB 0.208 30.418 30.300 -0.150 0.000 1.280 224 R HN 0.419 nan 8.270 nan 0.000 0.549 225 L N 1.720 123.051 121.223 0.181 0.000 2.356 225 L HA 0.235 4.571 4.340 -0.006 0.000 0.282 225 L C 0.409 177.648 176.870 0.615 0.000 1.132 225 L CA 0.137 55.099 54.840 0.203 0.000 0.923 225 L CB -0.103 41.918 42.059 -0.064 0.000 1.278 225 L HN -0.091 nan 8.230 nan 0.000 0.436 226 F N 2.358 122.421 119.950 0.189 0.000 2.416 226 F HA 0.442 4.966 4.527 -0.006 0.000 0.296 226 F C 1.469 177.435 175.800 0.278 0.000 1.099 226 F CA -0.027 58.088 58.000 0.192 0.000 1.427 226 F CB -0.406 38.597 39.000 0.005 0.000 1.079 226 F HN 0.487 nan 8.300 nan 0.000 0.536 230 V N -0.217 119.722 119.914 0.041 0.000 3.074 230 V HA 1.020 5.136 4.120 -0.006 0.000 0.314 230 V C -0.554 175.565 176.094 0.042 0.000 1.117 230 V CA -0.603 61.694 62.300 -0.005 0.000 1.014 230 V CB 2.135 33.959 31.823 0.002 0.000 1.057 230 V HN 0.906 nan 8.190 nan 0.000 0.438 231 N N -0.002 118.723 118.700 0.040 0.000 3.514 231 N HA 0.426 5.163 4.740 -0.006 0.000 0.268 231 N C -1.853 173.724 175.510 0.112 0.000 1.391 231 N CA -0.709 52.376 53.050 0.058 0.000 0.821 231 N CB 0.894 39.412 38.487 0.051 0.000 1.563 231 N HN 0.807 nan 8.380 nan 0.000 0.426 232 D N -1.966 118.496 120.400 0.103 0.000 2.559 232 D HA 0.647 5.283 4.640 -0.006 0.000 0.250 232 D C -1.369 175.014 176.300 0.139 0.000 1.135 232 D CA -0.084 54.023 54.000 0.180 0.000 0.955 232 D CB 1.975 42.839 40.800 0.107 0.000 1.442 232 D HN 0.845 nan 8.370 nan 0.000 0.471 233 N N -0.709 118.111 118.700 0.200 0.000 3.179 233 N HA 0.237 4.973 4.740 -0.006 0.000 0.250 233 N C -1.130 174.516 175.510 0.227 0.000 1.507 233 N CA -0.535 52.595 53.050 0.134 0.000 0.883 233 N CB 0.369 38.883 38.487 0.046 0.000 1.435 233 N HN 0.132 nan 8.380 nan 0.000 0.532 234 L N 0.175 121.492 121.223 0.157 0.000 2.728 234 L HA 0.469 4.805 4.340 -0.006 0.000 0.235 234 L C 0.879 177.859 176.870 0.183 0.000 1.197 234 L CA 0.304 55.255 54.840 0.185 0.000 0.992 234 L CB -1.315 40.795 42.059 0.084 0.000 1.263 234 L HN 0.715 nan 8.230 nan 0.000 0.484 235 R N -1.722 118.874 120.500 0.159 0.000 3.785 235 R HA -0.199 4.137 4.340 -0.006 0.000 0.476 235 R C 1.370 177.772 176.300 0.171 0.000 0.905 235 R CA 0.837 57.004 56.100 0.112 0.000 1.412 235 R CB -1.955 28.385 30.300 0.067 0.000 2.077 235 R HN 0.501 nan 8.270 nan 0.000 0.504 236 G N -1.208 107.693 108.800 0.169 0.000 3.044 236 G HA2 0.130 4.087 3.960 -0.006 0.000 0.223 236 G HA3 0.130 4.087 3.960 -0.006 0.000 0.223 236 G C -0.143 174.939 174.900 0.303 0.000 1.123 236 G CA 0.189 45.417 45.100 0.214 0.000 0.765 236 G HN 0.207 nan 8.290 nan 0.000 0.546 237 W N -0.073 121.058 121.300 -0.281 0.000 3.057 237 W HA 0.242 4.898 4.660 -0.006 0.000 0.328 237 W C -1.825 174.054 176.519 -1.067 0.000 1.232 237 W CA -0.694 56.216 57.345 -0.725 0.000 1.187 237 W CB 1.146 30.393 29.460 -0.356 0.000 1.417 237 W HN -0.078 nan 8.180 nan 0.000 0.569 238 D N 2.261 121.560 120.400 -1.835 0.000 2.600 238 D HA 0.056 4.692 4.640 -0.006 0.000 0.226 238 D C 0.960 176.960 176.300 -0.500 0.000 1.119 238 D CA 0.662 54.022 54.000 -1.067 0.000 1.051 238 D CB 0.067 40.270 40.800 -0.994 0.000 1.106 238 D HN 0.147 nan 8.370 nan 0.000 0.491 239 D N 1.179 121.454 120.400 -0.209 0.000 2.264 239 D HA -0.121 4.515 4.640 -0.006 0.000 0.208 239 D C 0.254 176.536 176.300 -0.030 0.000 0.966 239 D CA 0.493 54.477 54.000 -0.026 0.000 0.864 239 D CB 0.076 40.889 40.800 0.021 0.000 0.933 239 D HN 0.431 nan 8.370 nan 0.000 0.499 240 D N -0.029 120.344 120.400 -0.045 0.000 2.723 240 D HA -0.170 4.466 4.640 -0.006 0.000 0.236 240 D C 0.009 176.324 176.300 0.024 0.000 1.138 240 D CA 0.339 54.343 54.000 0.006 0.000 0.676 240 D CB -1.331 39.477 40.800 0.014 0.000 1.069 240 D HN 0.320 nan 8.370 nan 0.000 0.430 241 L N -0.600 120.633 121.223 0.018 0.000 2.456 241 L HA 0.294 4.630 4.340 -0.006 0.000 0.257 241 L C 1.311 178.174 176.870 -0.013 0.000 1.162 241 L CA -0.923 53.919 54.840 0.004 0.000 0.808 241 L CB 0.559 42.621 42.059 0.005 0.000 1.136 241 L HN -0.225 nan 8.230 nan 0.000 0.466 242 V N 1.865 121.762 119.914 -0.029 0.000 2.644 242 V HA -0.090 4.026 4.120 -0.006 0.000 0.305 242 V C 0.577 176.628 176.094 -0.071 0.000 1.053 242 V CA 0.107 62.388 62.300 -0.032 0.000 1.186 242 V CB 1.156 32.961 31.823 -0.031 0.000 0.895 242 V HN 0.451 nan 8.190 nan 0.000 0.490 243 V N 6.415 126.296 119.914 -0.055 0.000 2.673 243 V HA 0.442 4.558 4.120 -0.006 0.000 0.303 243 V C 1.361 177.195 176.094 -0.434 0.000 1.046 243 V CA 1.262 63.495 62.300 -0.113 0.000 1.126 243 V CB 0.425 32.272 31.823 0.040 0.000 0.934 243 V HN 1.469 nan 8.190 nan 0.000 0.487 244 G N 3.691 112.134 108.800 -0.594 0.000 2.157 244 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.248 244 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.248 244 G C 0.676 175.149 174.900 -0.711 0.000 0.979 244 G CA 1.060 45.392 45.100 -1.280 0.000 0.650 244 G HN 1.659 nan 8.290 nan 0.000 0.529 245 T N -2.900 111.430 114.554 -0.373 0.000 3.065 245 T HA 0.464 4.810 4.350 -0.006 0.000 0.252 245 T C 1.804 176.400 174.700 -0.173 0.000 1.099 245 T CA 1.632 63.594 62.100 -0.229 0.000 1.063 245 T CB 0.577 69.355 68.868 -0.150 0.000 0.948 245 T HN 0.685 nan 8.240 nan 0.000 0.506 246 V N -0.976 118.831 119.914 -0.177 0.000 3.165 246 V HA 0.363 4.480 4.120 -0.006 0.000 0.231 246 V C 0.401 176.261 176.094 -0.390 0.000 1.365 246 V CA 0.008 62.142 62.300 -0.277 0.000 1.286 246 V CB 0.198 31.841 31.823 -0.299 0.000 1.081 246 V HN 0.423 nan 8.190 nan 0.000 0.477 250 E N 0.968 121.381 120.200 0.355 0.000 2.152 250 E HA 0.033 4.379 4.350 -0.006 0.000 0.192 250 E C 1.925 178.794 176.600 0.449 0.000 0.983 250 E CA 0.986 57.616 56.400 0.383 0.000 0.818 250 E CB -0.012 29.899 29.700 0.352 0.000 0.758 250 E HN 0.310 nan 8.360 nan 0.000 0.467 251 I N 0.488 121.239 120.570 0.301 0.000 2.226 251 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 251 I C 1.846 178.207 176.117 0.407 0.000 1.100 251 I CA 1.131 62.427 61.300 -0.006 0.000 1.374 251 I CB -0.194 37.775 38.000 -0.052 0.000 1.057 251 I HN 0.025 nan 8.210 nan 0.000 0.413 252 F N 1.547 121.673 119.950 0.293 0.000 2.134 252 F HA -0.172 4.351 4.527 -0.006 0.000 0.299 252 F C 2.472 178.453 175.800 0.302 0.000 1.097 252 F CA 2.074 60.247 58.000 0.288 0.000 1.264 252 F CB -0.682 38.437 39.000 0.199 0.000 1.001 252 F HN 0.260 nan 8.300 nan 0.000 0.479 253 E N -0.802 119.567 120.200 0.282 0.000 2.110 253 E HA -0.277 4.069 4.350 -0.006 0.000 0.193 253 E C 2.305 179.044 176.600 0.231 0.000 0.988 253 E CA 1.317 57.829 56.400 0.187 0.000 0.804 253 E CB -0.495 29.328 29.700 0.204 0.000 0.745 253 E HN 0.430 nan 8.360 nan 0.000 0.458 254 F N 0.250 120.245 119.950 0.073 0.000 2.069 254 F HA -0.216 4.306 4.527 -0.007 0.000 0.298 254 F C 1.746 177.404 175.800 -0.235 0.000 1.113 254 F CA 1.596 59.540 58.000 -0.094 0.000 1.214 254 F CB -0.415 38.506 39.000 -0.133 0.000 0.978 254 F HN 0.008 nan 8.300 nan 0.000 0.474 255 F N -0.981 118.966 119.950 -0.006 0.000 2.234 255 F HA -0.161 4.363 4.527 -0.005 0.000 0.299 255 F C 2.289 178.022 175.800 -0.113 0.000 1.087 255 F CA 1.537 59.438 58.000 -0.166 0.000 1.340 255 F CB -1.373 37.548 39.000 -0.132 0.000 1.031 255 F HN 0.143 nan 8.300 nan 0.000 0.500 256 Y N 0.422 120.680 120.300 -0.069 0.000 2.128 256 Y HA -0.228 4.318 4.550 -0.006 0.000 0.284 256 Y C 2.229 178.064 175.900 -0.108 0.000 1.154 256 Y CA 1.491 59.496 58.100 -0.158 0.000 1.149 256 Y CB -0.818 37.449 38.460 -0.322 0.000 0.976 256 Y HN -0.119 nan 8.280 nan 0.000 0.505 257 V N 0.855 120.553 119.914 -0.360 0.000 2.343 257 V HA -0.321 3.795 4.120 -0.006 0.000 0.247 257 V C 2.545 178.428 176.094 -0.352 0.000 1.051 257 V CA 2.016 64.063 62.300 -0.421 0.000 1.036 257 V CB -0.805 30.867 31.823 -0.251 0.000 0.654 257 V HN 0.485 nan 8.190 nan 0.000 0.451 258 L N -0.083 120.935 121.223 -0.342 0.000 2.042 258 L HA -0.254 4.082 4.340 -0.006 0.000 0.210 258 L C 2.584 179.467 176.870 0.022 0.000 1.076 258 L CA 2.172 56.909 54.840 -0.172 0.000 0.749 258 L CB -0.739 41.214 42.059 -0.177 0.000 0.893 258 L HN 0.342 nan 8.230 nan 0.000 0.432 259 K N 1.295 121.694 120.400 -0.001 0.000 2.009 259 K HA -0.211 4.105 4.320 -0.006 0.000 0.210 259 K C 2.138 178.702 176.600 -0.060 0.000 1.049 259 K CA 1.987 58.296 56.287 0.036 0.000 0.929 259 K CB -0.242 32.283 32.500 0.043 0.000 0.714 259 K HN 0.453 nan 8.250 nan 0.000 0.440 260 I N -1.591 118.837 120.570 -0.237 0.000 2.756 260 I HA -0.136 4.031 4.170 -0.006 0.000 0.262 260 I C 0.983 177.035 176.117 -0.107 0.000 1.225 260 I CA 1.264 62.437 61.300 -0.211 0.000 1.472 260 I CB -0.274 37.498 38.000 -0.379 0.000 1.094 260 I HN 0.107 nan 8.210 nan 0.000 0.454 261 N N 1.780 120.434 118.700 -0.077 0.000 2.336 261 N HA -0.020 4.716 4.740 -0.006 0.000 0.189 261 N C -0.162 175.390 175.510 0.071 0.000 1.113 261 N CA 0.204 53.254 53.050 0.001 0.000 0.858 261 N CB -0.056 38.434 38.487 0.005 0.000 0.970 261 N HN 0.429 nan 8.380 nan 0.000 0.471 262 N N -0.213 118.531 118.700 0.074 0.000 2.741 262 N HA -0.212 4.524 4.740 -0.006 0.000 0.250 262 N C -0.701 174.892 175.510 0.137 0.000 1.115 262 N CA 0.457 53.560 53.050 0.089 0.000 0.724 262 N CB -1.704 36.811 38.487 0.046 0.000 1.090 262 N HN 0.470 nan 8.380 nan 0.000 0.558 263 W N 1.881 123.190 121.300 0.014 0.000 2.356 263 W HA 0.217 4.873 4.660 -0.007 0.000 0.311 263 W C 0.445 177.017 176.519 0.089 0.000 1.328 263 W CA -0.030 57.334 57.345 0.031 0.000 1.251 263 W CB 0.496 29.952 29.460 -0.007 0.000 1.280 263 W HN 0.022 nan 8.180 nan 0.000 0.524 264 Q N 5.496 125.059 119.800 -0.394 0.000 2.773 264 Q HA 0.286 4.622 4.340 -0.006 0.000 0.373 264 Q C 0.517 176.272 176.000 -0.408 0.000 0.940 264 Q CA -0.436 55.239 55.803 -0.214 0.000 1.015 264 Q CB 0.944 29.600 28.738 -0.138 0.000 1.349 264 Q HN 0.617 nan 8.270 nan 0.000 0.413 265 G N -0.123 108.359 108.800 -0.531 0.000 2.568 265 G HA2 0.442 4.398 3.960 -0.006 0.000 0.293 265 G HA3 0.442 4.398 3.960 -0.006 0.000 0.293 265 G C -0.270 174.698 174.900 0.112 0.000 1.347 265 G CA -0.457 44.406 45.100 -0.396 0.000 1.039 265 G HN 0.197 nan 8.290 nan 0.000 0.523 266 V N -0.052 119.921 119.914 0.097 0.000 2.637 266 V HA 0.092 4.208 4.120 -0.006 0.000 0.296 266 V C -0.566 175.850 176.094 0.537 0.000 1.046 266 V CA -0.221 62.172 62.300 0.155 0.000 1.066 266 V CB 0.928 32.697 31.823 -0.090 0.000 0.968 266 V HN 0.499 nan 8.190 nan 0.000 0.483 267 W N 4.444 125.871 121.300 0.211 0.000 2.433 267 W HA 0.439 5.095 4.660 -0.006 0.000 0.331 267 W C 0.379 177.129 176.519 0.385 0.000 1.110 267 W CA -0.767 56.816 57.345 0.396 0.000 1.450 267 W CB -0.462 29.241 29.460 0.406 0.000 1.348 267 W HN 0.569 nan 8.180 nan 0.000 0.415 268 Q N 2.625 122.721 119.800 0.494 0.000 2.245 268 Q HA 0.587 4.923 4.340 -0.006 0.000 0.256 268 Q C -0.417 175.753 176.000 0.283 0.000 0.942 268 Q CA -0.994 55.018 55.803 0.348 0.000 0.896 268 Q CB 2.070 30.975 28.738 0.277 0.000 1.272 268 Q HN 0.282 nan 8.270 nan 0.000 0.442 269 L N 1.694 123.049 121.223 0.219 0.000 2.289 269 L HA 0.386 4.723 4.340 -0.006 0.000 0.285 269 L C -0.444 176.485 176.870 0.099 0.000 1.049 269 L CA -0.588 54.357 54.840 0.175 0.000 0.804 269 L CB 1.020 43.202 42.059 0.205 0.000 1.195 269 L HN 0.582 nan 8.230 nan 0.000 0.428 270 D N 3.435 123.891 120.400 0.093 0.000 2.408 270 D HA 0.342 4.978 4.640 -0.006 0.000 0.261 270 D C -0.924 175.433 176.300 0.096 0.000 1.190 270 D CA -0.188 53.888 54.000 0.127 0.000 0.910 270 D CB 0.829 41.759 40.800 0.217 0.000 1.097 270 D HN 0.472 nan 8.370 nan 0.000 0.522 271 Q N 1.716 121.455 119.800 -0.102 0.000 2.389 271 Q HA 0.487 4.823 4.340 -0.006 0.000 0.277 271 Q C -1.123 174.613 176.000 -0.439 0.000 1.082 271 Q CA -0.892 54.775 55.803 -0.226 0.000 0.810 271 Q CB 2.393 30.905 28.738 -0.375 0.000 1.374 271 Q HN 0.292 nan 8.270 nan 0.000 0.422 272 F N 2.104 121.783 119.950 -0.450 0.000 2.564 272 F HA 0.324 4.847 4.527 -0.007 0.000 0.368 272 F C -2.046 173.507 175.800 -0.412 0.000 1.127 272 F CA -2.178 55.449 58.000 -0.622 0.000 1.170 272 F CB 1.474 39.925 39.000 -0.915 0.000 1.397 272 F HN 0.236 nan 8.300 nan 0.000 0.493 273 P HA 0.126 nan 4.420 nan 0.000 0.225 273 P C 0.913 178.110 177.300 -0.172 0.000 1.813 273 P CA 0.039 62.973 63.100 -0.276 0.000 1.013 273 P CB -0.435 31.003 31.700 -0.437 0.000 1.961 274 F N 1.205 121.166 119.950 0.017 0.000 2.063 274 F HA -0.211 4.312 4.527 -0.007 0.000 0.298 274 F C 2.088 177.957 175.800 0.115 0.000 1.109 274 F CA 1.805 59.849 58.000 0.072 0.000 1.212 274 F CB -0.397 38.423 39.000 -0.299 0.000 0.973 274 F HN 0.125 nan 8.300 nan 0.000 0.480 275 R N -1.031 119.642 120.500 0.288 0.000 2.472 275 R HA 0.158 4.495 4.340 -0.006 0.000 0.279 275 R C -0.241 176.177 176.300 0.197 0.000 0.953 275 R CA -0.069 56.191 56.100 0.266 0.000 1.088 275 R CB 0.359 30.788 30.300 0.216 0.000 1.197 275 R HN 0.148 nan 8.270 nan 0.000 0.536 276 E N 0.569 120.869 120.200 0.167 0.000 2.243 276 E HA 0.143 4.489 4.350 -0.006 0.000 0.260 276 E C -0.660 176.080 176.600 0.232 0.000 0.985 276 E CA -0.848 55.637 56.400 0.141 0.000 0.858 276 E CB 0.596 30.340 29.700 0.074 0.000 1.210 276 E HN -0.089 nan 8.360 nan 0.000 0.411 277 N N 1.191 120.004 118.700 0.188 0.000 2.438 277 N HA -0.058 4.679 4.740 -0.006 0.000 0.267 277 N C 0.033 175.712 175.510 0.280 0.000 1.222 277 N CA 0.373 53.553 53.050 0.218 0.000 0.930 277 N CB 0.303 38.869 38.487 0.131 0.000 1.083 277 N HN 0.437 nan 8.380 nan 0.000 0.476 278 H N 2.875 122.018 119.070 0.121 0.000 2.389 278 H HA -0.049 4.503 4.556 -0.007 0.000 0.299 278 H C 1.802 177.285 175.328 0.259 0.000 1.081 278 H CA 1.041 57.194 56.048 0.174 0.000 1.345 278 H CB 0.076 29.935 29.762 0.162 0.000 1.393 278 H HN 0.338 nan 8.280 nan 0.000 0.520 279 V N 0.677 120.814 119.914 0.372 0.000 2.295 279 V HA -0.251 3.865 4.120 -0.006 0.000 0.246 279 V C 2.393 178.580 176.094 0.156 0.000 1.049 279 V CA 2.119 64.574 62.300 0.258 0.000 1.024 279 V CB -0.413 31.476 31.823 0.110 0.000 0.648 279 V HN 0.486 nan 8.190 nan 0.000 0.447 280 E N 0.193 120.470 120.200 0.127 0.000 2.097 280 E HA -0.277 4.069 4.350 -0.006 0.000 0.196 280 E C 2.215 178.865 176.600 0.083 0.000 1.000 280 E CA 1.592 58.041 56.400 0.082 0.000 0.804 280 E CB -0.233 29.512 29.700 0.074 0.000 0.740 280 E HN 0.574 nan 8.360 nan 0.000 0.454 281 A N 1.142 124.036 122.820 0.123 0.000 1.877 281 A HA -0.104 4.212 4.320 -0.006 0.000 0.216 281 A C 2.419 180.084 177.584 0.136 0.000 1.186 281 A CA 1.910 54.021 52.037 0.123 0.000 0.620 281 A CB -0.850 18.229 19.000 0.132 0.000 0.822 281 A HN 0.429 nan 8.150 nan 0.000 0.443 282 A N -0.707 122.188 122.820 0.125 0.000 1.902 282 A HA -0.229 4.088 4.320 -0.006 0.000 0.217 282 A C 2.127 179.695 177.584 -0.026 0.000 1.181 282 A CA 1.728 53.745 52.037 -0.032 0.000 0.623 282 A CB -0.612 18.289 19.000 -0.165 0.000 0.818 282 A HN 0.668 nan 8.150 nan 0.000 0.443 283 Q N -1.208 118.586 119.800 -0.009 0.000 2.050 283 Q HA -0.169 4.167 4.340 -0.006 0.000 0.202 283 Q C 2.093 178.067 176.000 -0.044 0.000 0.980 283 Q CA 1.498 57.275 55.803 -0.044 0.000 0.840 283 Q CB -0.337 28.386 28.738 -0.025 0.000 0.898 283 Q HN 0.570 nan 8.270 nan 0.000 0.424 284 L N 0.409 121.629 121.223 -0.004 0.000 2.083 284 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 284 L C 2.113 178.998 176.870 0.025 0.000 1.083 284 L CA 1.648 56.492 54.840 0.007 0.000 0.752 284 L CB -0.398 41.670 42.059 0.014 0.000 0.899 284 L HN 0.021 nan 8.230 nan 0.000 0.433 285 S N -0.313 115.403 115.700 0.027 0.000 2.356 285 S HA -0.141 4.326 4.470 -0.006 0.000 0.223 285 S C 1.969 176.577 174.600 0.014 0.000 1.032 285 S CA 1.786 60.022 58.200 0.060 0.000 1.005 285 S CB -0.431 62.815 63.200 0.076 0.000 0.867 285 S HN 0.469 nan 8.310 nan 0.000 0.449 286 I N 1.147 121.628 120.570 -0.148 0.000 2.286 286 I HA -0.175 3.991 4.170 -0.006 0.000 0.248 286 I C 2.730 178.660 176.117 -0.313 0.000 1.115 286 I CA 1.032 62.075 61.300 -0.429 0.000 1.392 286 I CB -0.301 37.336 38.000 -0.605 0.000 1.065 286 I HN 0.214 nan 8.210 nan 0.000 0.418 287 R N 0.684 121.091 120.500 -0.154 0.000 2.091 287 R HA -0.243 4.093 4.340 -0.006 0.000 0.238 287 R C 2.406 178.703 176.300 -0.006 0.000 1.136 287 R CA 1.864 57.907 56.100 -0.095 0.000 0.959 287 R CB -0.354 29.925 30.300 -0.035 0.000 0.856 287 R HN 0.266 nan 8.270 nan 0.000 0.437 288 F N 0.991 120.907 119.950 -0.058 0.000 2.146 288 F HA -0.084 4.440 4.527 -0.007 0.000 0.298 288 F C 1.783 177.625 175.800 0.070 0.000 1.096 288 F CA 1.253 59.262 58.000 0.016 0.000 1.275 288 F CB -0.130 38.876 39.000 0.009 0.000 1.008 288 F HN -0.030 nan 8.300 nan 0.000 0.480 289 L N 0.117 121.377 121.223 0.063 0.000 2.083 289 L HA -0.222 4.114 4.340 -0.006 0.000 0.209 289 L C 2.372 179.312 176.870 0.117 0.000 1.083 289 L CA 1.423 56.326 54.840 0.105 0.000 0.752 289 L CB -0.690 41.572 42.059 0.338 0.000 0.899 289 L HN 0.089 nan 8.230 nan 0.000 0.433 290 K N -0.880 119.486 120.400 -0.057 0.000 2.097 290 K HA -0.240 4.076 4.320 -0.006 0.000 0.206 290 K C 2.094 178.693 176.600 -0.002 0.000 1.049 290 K CA 1.491 57.699 56.287 -0.131 0.000 0.933 290 K CB -0.290 31.889 32.500 -0.534 0.000 0.717 290 K HN 0.277 nan 8.250 nan 0.000 0.442 291 H N 1.260 120.221 119.070 -0.183 0.000 2.353 291 H HA -0.075 4.477 4.556 -0.006 0.000 0.300 291 H C 1.820 177.006 175.328 -0.236 0.000 1.090 291 H CA 1.524 57.434 56.048 -0.231 0.000 1.327 291 H CB 0.019 29.586 29.762 -0.325 0.000 1.383 291 H HN 0.010 nan 8.280 nan 0.000 0.508 292 I N 0.090 120.428 120.570 -0.387 0.000 2.208 292 I HA -0.302 3.865 4.170 -0.006 0.000 0.245 292 I C 2.091 178.247 176.117 0.066 0.000 1.097 292 I CA 1.482 62.644 61.300 -0.231 0.000 1.363 292 I CB -1.277 36.614 38.000 -0.183 0.000 1.051 292 I HN 0.377 nan 8.210 nan 0.000 0.413 293 Y N 2.117 122.462 120.300 0.074 0.000 2.181 293 Y HA -0.213 4.333 4.550 -0.007 0.000 0.288 293 Y C 2.844 178.733 175.900 -0.018 0.000 1.146 293 Y CA 1.732 59.913 58.100 0.134 0.000 1.164 293 Y CB -0.220 38.304 38.460 0.106 0.000 0.982 293 Y HN 0.044 nan 8.280 nan 0.000 0.515 294 R N -0.314 120.106 120.500 -0.134 0.000 2.092 294 R HA -0.108 4.228 4.340 -0.006 0.000 0.231 294 R C 2.482 178.661 176.300 -0.202 0.000 1.119 294 R CA 1.032 56.926 56.100 -0.343 0.000 0.970 294 R CB -0.626 29.409 30.300 -0.441 0.000 0.864 294 R HN 0.409 nan 8.270 nan 0.000 0.440 295 A N 1.347 123.994 122.820 -0.289 0.000 1.933 295 A HA -0.110 4.206 4.320 -0.006 0.000 0.218 295 A C 2.166 179.834 177.584 0.139 0.000 1.175 295 A CA 1.073 52.983 52.037 -0.212 0.000 0.628 295 A CB -0.465 18.161 19.000 -0.623 0.000 0.814 295 A HN 0.173 nan 8.150 nan 0.000 0.444 296 L N -0.800 120.550 121.223 0.212 0.000 2.131 296 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 296 L C 2.291 179.190 176.870 0.048 0.000 1.092 296 L CA 1.705 56.660 54.840 0.192 0.000 0.759 296 L CB -0.457 41.675 42.059 0.122 0.000 0.903 296 L HN 0.437 nan 8.230 nan 0.000 0.435 297 D N 0.031 120.404 120.400 -0.045 0.000 2.178 297 D HA -0.160 4.477 4.640 -0.006 0.000 0.202 297 D C 2.091 178.416 176.300 0.042 0.000 0.974 297 D CA 1.128 55.118 54.000 -0.016 0.000 0.841 297 D CB 0.228 41.048 40.800 0.033 0.000 0.953 297 D HN 0.126 nan 8.370 nan 0.000 0.478 298 K N -0.608 119.826 120.400 0.055 0.000 2.305 298 K HA 0.038 4.354 4.320 -0.006 0.000 0.199 298 K C 0.369 177.014 176.600 0.075 0.000 1.047 298 K CA -0.307 56.016 56.287 0.060 0.000 0.976 298 K CB 0.159 32.686 32.500 0.046 0.000 0.765 298 K HN 0.133 nan 8.250 nan 0.000 0.474 299 L N 2.668 123.959 121.223 0.113 0.000 2.540 299 L HA -0.044 4.292 4.340 -0.006 0.000 0.276 299 L C -0.094 176.819 176.870 0.072 0.000 1.212 299 L CA 0.518 55.432 54.840 0.123 0.000 0.893 299 L CB 0.359 42.513 42.059 0.157 0.000 1.138 299 L HN -0.007 nan 8.230 nan 0.000 0.491 300 D N 5.158 125.590 120.400 0.053 0.000 2.470 300 D HA 0.064 4.700 4.640 -0.006 0.000 0.226 300 D C 1.305 177.623 176.300 0.030 0.000 1.196 300 D CA 0.191 54.214 54.000 0.038 0.000 0.979 300 D CB 0.115 40.934 40.800 0.031 0.000 1.059 300 D HN 0.606 nan 8.370 nan 0.000 0.515 301 I N 3.560 124.161 120.570 0.051 0.000 2.202 301 I HA -0.154 4.012 4.170 -0.006 0.000 0.242 301 I C -0.672 175.483 176.117 0.063 0.000 1.091 301 I CA 0.642 61.989 61.300 0.078 0.000 1.368 301 I CB -0.930 37.159 38.000 0.149 0.000 1.058 301 I HN 0.300 nan 8.210 nan 0.000 0.410 302 P HA -0.185 nan 4.420 nan 0.000 0.215 302 P C 1.465 178.782 177.300 0.029 0.000 1.153 302 P CA 1.832 64.955 63.100 0.039 0.000 0.853 302 P CB -0.008 31.711 31.700 0.032 0.000 0.788 303 A N -0.820 122.013 122.820 0.022 0.000 1.930 303 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 303 A C 2.114 179.701 177.584 0.006 0.000 1.175 303 A CA 1.291 53.337 52.037 0.015 0.000 0.627 303 A CB -1.626 17.383 19.000 0.014 0.000 0.815 303 A HN 0.155 nan 8.150 nan 0.000 0.443 304 L N -0.073 121.145 121.223 -0.007 0.000 2.017 304 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 304 L C 2.395 179.256 176.870 -0.014 0.000 1.073 304 L CA 2.383 57.199 54.840 -0.041 0.000 0.745 304 L CB -0.719 41.264 42.059 -0.127 0.000 0.894 304 L HN 0.500 nan 8.230 nan 0.000 0.432 305 Q N -0.842 118.972 119.800 0.023 0.000 2.167 305 Q HA -0.111 4.225 4.340 -0.006 0.000 0.202 305 Q C 2.239 178.257 176.000 0.031 0.000 0.970 305 Q CA 1.315 57.147 55.803 0.048 0.000 0.855 305 Q CB -0.288 28.495 28.738 0.076 0.000 0.911 305 Q HN 0.709 nan 8.270 nan 0.000 0.438 306 A N 1.114 123.948 122.820 0.023 0.000 1.902 306 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 306 A C 2.288 179.880 177.584 0.014 0.000 1.181 306 A CA 1.527 53.575 52.037 0.018 0.000 0.623 306 A CB -0.696 18.313 19.000 0.016 0.000 0.818 306 A HN 0.390 nan 8.150 nan 0.000 0.443 307 A N -0.675 122.150 122.820 0.009 0.000 1.933 307 A HA -0.205 4.111 4.320 -0.006 0.000 0.218 307 A C 2.112 179.701 177.584 0.008 0.000 1.175 307 A CA 1.632 53.673 52.037 0.006 0.000 0.628 307 A CB -0.535 18.465 19.000 0.000 0.000 0.814 307 A HN 0.661 nan 8.150 nan 0.000 0.444 308 Q N -1.119 118.687 119.800 0.010 0.000 2.119 308 Q HA -0.206 4.131 4.340 -0.006 0.000 0.201 308 Q C 2.074 178.085 176.000 0.020 0.000 0.972 308 Q CA 1.485 57.298 55.803 0.017 0.000 0.847 308 Q CB -0.139 28.616 28.738 0.028 0.000 0.903 308 Q HN 0.742 nan 8.270 nan 0.000 0.433 309 E N 0.999 121.211 120.200 0.020 0.000 2.110 309 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 309 E C 1.568 178.176 176.600 0.014 0.000 0.988 309 E CA 1.453 57.864 56.400 0.018 0.000 0.804 309 E CB -0.165 29.545 29.700 0.018 0.000 0.745 309 E HN 0.331 nan 8.360 nan 0.000 0.458 310 A N -0.070 122.758 122.820 0.013 0.000 2.167 310 A HA -0.035 4.282 4.320 -0.006 0.000 0.214 310 A C 0.579 178.169 177.584 0.011 0.000 1.151 310 A CA 0.797 52.840 52.037 0.011 0.000 0.735 310 A CB -0.348 18.658 19.000 0.010 0.000 0.802 310 A HN 0.371 nan 8.150 nan 0.000 0.467 311 Q N -0.748 119.059 119.800 0.012 0.000 2.457 311 Q HA -0.204 4.133 4.340 -0.006 0.000 0.283 311 Q C -0.275 175.732 176.000 0.011 0.000 1.234 311 Q CA 0.562 56.372 55.803 0.012 0.000 0.877 311 Q CB -1.754 26.990 28.738 0.011 0.000 1.250 311 Q HN 0.674 nan 8.270 nan 0.000 0.481 312 N N 1.129 119.835 118.700 0.010 0.000 2.437 312 N HA 0.139 4.875 4.740 -0.006 0.000 0.243 312 N C -1.525 173.992 175.510 0.011 0.000 1.041 312 N CA -2.032 51.024 53.050 0.011 0.000 0.940 312 N CB 1.088 39.581 38.487 0.010 0.000 1.133 312 N HN 0.006 nan 8.380 nan 0.000 0.506 313 P HA -0.028 nan 4.420 nan 0.000 0.227 313 P C 1.424 178.734 177.300 0.018 0.000 1.161 313 P CA 0.593 63.702 63.100 0.016 0.000 0.788 313 P CB 0.666 32.377 31.700 0.019 0.000 0.822 314 L N -0.450 120.783 121.223 0.017 0.000 2.044 314 L HA -0.128 4.209 4.340 -0.006 0.000 0.205 314 L C 2.914 179.794 176.870 0.017 0.000 1.075 314 L CA 1.500 56.352 54.840 0.018 0.000 0.747 314 L CB -1.210 40.859 42.059 0.017 0.000 0.903 314 L HN -0.032 nan 8.230 nan 0.000 0.435 315 Q N 0.107 119.915 119.800 0.014 0.000 2.084 315 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 315 Q C 2.465 178.471 176.000 0.009 0.000 0.978 315 Q CA 1.620 57.430 55.803 0.012 0.000 0.844 315 Q CB -0.295 28.449 28.738 0.010 0.000 0.898 315 Q HN 0.546 nan 8.270 nan 0.000 0.426 316 A N 1.013 123.835 122.820 0.005 0.000 1.865 316 A HA -0.233 4.084 4.320 -0.006 0.000 0.217 316 A C 2.093 179.680 177.584 0.006 0.000 1.191 316 A CA 1.327 53.359 52.037 -0.007 0.000 0.623 316 A CB -0.460 18.532 19.000 -0.013 0.000 0.826 316 A HN 0.253 nan 8.150 nan 0.000 0.444 317 Q N -0.870 118.943 119.800 0.022 0.000 2.124 317 Q HA -0.173 4.163 4.340 -0.006 0.000 0.202 317 Q C 2.279 178.305 176.000 0.044 0.000 0.977 317 Q CA 1.535 57.362 55.803 0.041 0.000 0.850 317 Q CB -0.333 28.431 28.738 0.043 0.000 0.901 317 Q HN 0.749 nan 8.270 nan 0.000 0.429 318 R N 0.519 121.038 120.500 0.033 0.000 2.083 318 R HA -0.123 4.214 4.340 -0.006 0.000 0.237 318 R C 2.291 178.613 176.300 0.037 0.000 1.137 318 R CA 1.186 57.306 56.100 0.032 0.000 0.951 318 R CB -0.233 30.082 30.300 0.025 0.000 0.851 318 R HN 0.188 nan 8.270 nan 0.000 0.434 319 I N 0.103 120.693 120.570 0.032 0.000 2.179 319 I HA -0.263 3.903 4.170 -0.006 0.000 0.242 319 I C 2.285 178.441 176.117 0.065 0.000 1.088 319 I CA 1.008 62.329 61.300 0.035 0.000 1.357 319 I CB -0.164 37.843 38.000 0.012 0.000 1.051 319 I HN 0.050 nan 8.210 nan 0.000 0.409 320 V N 0.339 120.300 119.914 0.078 0.000 2.295 320 V HA -0.312 3.804 4.120 -0.006 0.000 0.246 320 V C 2.428 178.615 176.094 0.155 0.000 1.049 320 V CA 1.874 64.280 62.300 0.176 0.000 1.024 320 V CB -0.717 31.207 31.823 0.167 0.000 0.648 320 V HN 0.464 nan 8.190 nan 0.000 0.447 321 Q N -0.493 119.363 119.800 0.093 0.000 2.096 321 Q HA -0.252 4.085 4.340 -0.006 0.000 0.204 321 Q C 2.057 178.081 176.000 0.040 0.000 0.982 321 Q CA 1.833 57.672 55.803 0.059 0.000 0.850 321 Q CB -0.277 28.491 28.738 0.050 0.000 0.901 321 Q HN 0.610 nan 8.270 nan 0.000 0.422 322 D N 0.157 120.585 120.400 0.047 0.000 2.149 322 D HA -0.155 4.481 4.640 -0.006 0.000 0.198 322 D C 1.633 177.953 176.300 0.033 0.000 0.990 322 D CA 1.443 55.466 54.000 0.038 0.000 0.839 322 D CB -0.118 40.706 40.800 0.040 0.000 0.948 322 D HN 0.307 nan 8.370 nan 0.000 0.460 323 A N 0.088 122.935 122.820 0.045 0.000 1.878 323 A HA -0.022 4.294 4.320 -0.006 0.000 0.213 323 A C 2.060 179.562 177.584 -0.136 0.000 1.192 323 A CA 0.594 52.642 52.037 0.018 0.000 0.619 323 A CB -0.562 18.537 19.000 0.165 0.000 0.837 323 A HN 0.216 nan 8.150 nan 0.000 0.446 324 L N -0.255 120.832 121.223 -0.227 0.000 2.109 324 L HA 0.170 4.506 4.340 -0.006 0.000 0.207 324 L C 0.626 177.479 176.870 -0.027 0.000 1.086 324 L CA 1.310 55.924 54.840 -0.376 0.000 0.760 324 L CB -0.330 41.467 42.059 -0.437 0.000 0.910 324 L HN 0.321 nan 8.230 nan 0.000 0.437 325 L N 0.768 121.991 121.223 0.000 0.000 2.397 325 L HA 0.302 4.638 4.340 -0.006 0.000 0.263 325 L C 0.061 176.956 176.870 0.042 0.000 1.136 325 L CA 0.107 54.968 54.840 0.034 0.000 1.019 325 L CB -0.279 41.794 42.059 0.023 0.000 1.352 325 L HN 0.302 nan 8.230 nan 0.000 0.420 326 S N -0.914 114.835 115.700 0.081 0.000 2.686 326 S HA 0.213 4.680 4.470 -0.006 0.000 0.223 326 S C -0.096 174.560 174.600 0.093 0.000 0.885 326 S CA -0.592 57.653 58.200 0.075 0.000 1.115 326 S CB 0.482 63.716 63.200 0.057 0.000 1.459 326 S HN 0.376 nan 8.310 nan 0.000 0.444 327 S N 0.900 116.634 115.700 0.055 0.000 3.598 327 S HA -0.125 4.341 4.470 -0.006 0.000 0.602 327 S C 0.489 175.120 174.600 0.052 0.000 0.614 327 S CA 0.429 58.651 58.200 0.036 0.000 1.417 327 S CB -1.687 61.540 63.200 0.046 0.000 0.922 327 S HN 0.877 nan 8.310 nan 0.000 0.924 328 I N 2.631 123.159 120.570 -0.071 0.000 2.546 328 I HA -0.133 4.033 4.170 -0.006 0.000 0.255 328 I C 2.249 178.358 176.117 -0.013 0.000 1.163 328 I CA 1.815 63.049 61.300 -0.109 0.000 1.457 328 I CB 0.039 37.832 38.000 -0.343 0.000 1.092 328 I HN 0.867 nan 8.210 nan 0.000 0.434 329 T N -2.092 112.457 114.554 -0.009 0.000 3.100 329 T HA 0.139 4.486 4.350 -0.006 0.000 0.253 329 T C 0.662 175.381 174.700 0.031 0.000 1.118 329 T CA -0.020 62.085 62.100 0.008 0.000 1.058 329 T CB -0.403 68.465 68.868 0.000 0.000 0.953 329 T HN 0.029 nan 8.240 nan 0.000 0.515 330 V N 2.342 122.285 119.914 0.047 0.000 2.270 330 V HA 0.679 4.795 4.120 -0.006 0.000 0.263 330 V C 0.910 177.061 176.094 0.096 0.000 1.066 330 V CA -0.436 61.904 62.300 0.067 0.000 0.857 330 V CB -0.464 31.399 31.823 0.066 0.000 1.099 330 V HN 0.724 nan 8.190 nan 0.000 0.476 331 S N 0.000 115.760 115.700 0.100 0.000 2.498 331 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 331 S CA 0.000 58.280 58.200 0.133 0.000 1.107 331 S CB 0.000 63.267 63.200 0.111 0.000 0.593 331 S HN 0.000 nan 8.310 nan 0.000 0.517