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 1i88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSVSEIRKA QRAEGPATIL AIGTANPANC VEQSTYPDFY FKITNSEHKT DATA SEQUENCE ELKEKFQRMC DKSMIKRRYM YLTEEILKEN PNVCEYMAPS LDARQDMVVV DATA SEQUENCE EVPRLGKEAA VKAIKEWGQP KSKITHLIVC TTSGVDMPGA DYQLTKLLGL DATA SEQUENCE RPYVKRYMMY QQGXFAGGTV LRLAKDLAEN NKGARVLVVC SEVTAVTFRG DATA SEQUENCE PSDTHLDSLV GQALFGDGAA ALIVGSDPVP EIEKPIFEMV WTAQTIAPDS DATA SEQUENCE EGAIDVHLRE AGLTFHLLKD VPGIVSKNIT KALVEAFEPL GISDYNSIFW DATA SEQUENCE IAHPGGPAIL DQVEQKLALK PEKMNATREV LSEYGNMSSA CVLFILDEMR DATA SEQUENCE KKSTQNGLKT TGEGLEWGVL FGFGPGLTIE TVVLRSVAI 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N 2.737 122.651 119.914 0.001 0.000 2.530 2 V HA 0.294 4.414 4.120 0.000 0.000 0.282 2 V C 0.424 176.520 176.094 0.002 0.000 1.048 2 V CA -0.019 62.281 62.300 0.001 0.000 0.997 2 V CB 1.188 33.011 31.823 0.001 0.000 0.987 2 V HN 0.460 nan 8.190 nan 0.000 0.477 3 S N 3.979 119.681 115.700 0.003 0.000 2.416 3 S HA 0.228 4.698 4.470 0.000 0.000 0.287 3 S C 0.871 175.474 174.600 0.004 0.000 1.139 3 S CA -0.653 57.549 58.200 0.003 0.000 1.058 3 S CB 1.119 64.321 63.200 0.003 0.000 0.967 3 S HN 0.483 nan 8.310 nan 0.000 0.495 4 V N 5.355 125.271 119.914 0.004 0.000 2.548 4 V HA -0.110 4.010 4.120 0.000 0.000 0.249 4 V C 2.589 178.686 176.094 0.006 0.000 1.055 4 V CA 2.097 64.400 62.300 0.005 0.000 1.065 4 V CB -0.813 31.013 31.823 0.006 0.000 0.681 4 V HN 0.994 nan 8.190 nan 0.000 0.462 5 S N -0.086 115.617 115.700 0.006 0.000 2.383 5 S HA -0.228 4.242 4.470 0.000 0.000 0.227 5 S C 1.770 176.374 174.600 0.006 0.000 1.026 5 S CA 1.528 59.731 58.200 0.006 0.000 0.981 5 S CB -0.416 62.788 63.200 0.005 0.000 0.818 5 S HN 0.706 nan 8.310 nan 0.000 0.472 6 E N 1.149 121.352 120.200 0.006 0.000 2.072 6 E HA -0.023 4.327 4.350 0.000 0.000 0.191 6 E C 2.037 178.641 176.600 0.007 0.000 0.985 6 E CA 1.356 57.760 56.400 0.006 0.000 0.801 6 E CB -0.366 29.337 29.700 0.005 0.000 0.750 6 E HN 0.565 nan 8.360 nan 0.000 0.452 7 I N 0.686 121.260 120.570 0.007 0.000 2.179 7 I HA -0.275 3.895 4.170 0.000 0.000 0.242 7 I C 2.632 178.756 176.117 0.011 0.000 1.088 7 I CA 0.945 62.250 61.300 0.008 0.000 1.357 7 I CB -0.118 37.887 38.000 0.008 0.000 1.051 7 I HN -0.006 nan 8.210 nan 0.000 0.409 8 R N 1.572 122.078 120.500 0.010 0.000 2.081 8 R HA -0.212 4.128 4.340 0.000 0.000 0.235 8 R C 2.222 178.529 176.300 0.012 0.000 1.131 8 R CA 1.767 57.874 56.100 0.012 0.000 0.960 8 R CB -0.377 29.929 30.300 0.010 0.000 0.856 8 R HN 0.230 nan 8.270 nan 0.000 0.436 9 K N -0.665 119.741 120.400 0.010 0.000 2.057 9 K HA -0.078 4.242 4.320 0.000 0.000 0.207 9 K C 1.758 178.364 176.600 0.012 0.000 1.049 9 K CA 1.524 57.817 56.287 0.010 0.000 0.931 9 K CB -0.226 32.279 32.500 0.009 0.000 0.714 9 K HN 0.246 nan 8.250 nan 0.000 0.440 10 A N 0.693 123.520 122.820 0.012 0.000 2.066 10 A HA -0.135 4.185 4.320 0.000 0.000 0.218 10 A C 1.941 179.535 177.584 0.017 0.000 1.157 10 A CA 1.149 53.194 52.037 0.013 0.000 0.670 10 A CB -0.308 18.699 19.000 0.011 0.000 0.804 10 A HN 0.536 nan 8.150 nan 0.000 0.453 11 Q N -0.086 119.725 119.800 0.018 0.000 2.354 11 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 11 Q C 0.932 176.948 176.000 0.026 0.000 0.933 11 Q CA 0.021 55.839 55.803 0.024 0.000 0.901 11 Q CB 0.092 28.845 28.738 0.025 0.000 1.007 11 Q HN 0.799 nan 8.270 nan 0.000 0.495 12 R N -0.497 120.015 120.500 0.020 0.000 2.532 12 R HA 0.654 4.994 4.340 0.000 0.000 0.272 12 R C -0.587 175.722 176.300 0.014 0.000 1.032 12 R CA -0.130 55.980 56.100 0.015 0.000 1.089 12 R CB 0.878 31.184 30.300 0.010 0.000 1.098 12 R HN -0.047 nan 8.270 nan 0.000 0.526 13 A N 0.750 123.575 122.820 0.008 0.000 2.246 13 A HA 0.166 4.486 4.320 0.000 0.000 0.291 13 A C 0.508 178.096 177.584 0.007 0.000 1.103 13 A CA -0.313 51.729 52.037 0.008 0.000 0.844 13 A CB 0.894 19.893 19.000 -0.000 0.000 1.136 13 A HN 0.960 nan 8.150 nan 0.000 0.500 14 E N -0.634 119.572 120.200 0.009 0.000 2.207 14 E HA 0.253 4.603 4.350 0.000 0.000 0.197 14 E C 1.029 177.636 176.600 0.011 0.000 0.914 14 E CA 0.954 57.360 56.400 0.011 0.000 0.914 14 E CB -0.102 29.606 29.700 0.013 0.000 0.893 14 E HN 0.817 nan 8.360 nan 0.000 0.479 15 G N 0.877 109.683 108.800 0.011 0.000 2.535 15 G HA2 0.440 4.400 3.960 0.000 0.000 0.303 15 G HA3 0.440 4.400 3.960 0.000 0.000 0.303 15 G C -2.393 172.512 174.900 0.010 0.000 1.237 15 G CA -1.241 43.867 45.100 0.013 0.000 0.986 15 G HN 0.098 nan 8.290 nan 0.000 0.494 16 P HA 0.296 nan 4.420 nan 0.000 0.271 16 P C -0.121 177.180 177.300 0.002 0.000 1.216 16 P CA -0.051 63.058 63.100 0.016 0.000 0.776 16 P CB 0.971 32.690 31.700 0.032 0.000 0.881 17 A N 3.330 126.143 122.820 -0.011 0.000 2.520 17 A HA 0.353 4.673 4.320 0.000 0.000 0.245 17 A C 0.329 177.906 177.584 -0.011 0.000 1.072 17 A CA 0.603 52.623 52.037 -0.029 0.000 0.761 17 A CB -0.666 18.302 19.000 -0.053 0.000 1.004 17 A HN 0.535 nan 8.150 nan 0.000 0.499 18 T N 3.161 117.706 114.554 -0.015 0.000 2.861 18 T HA 0.466 4.816 4.350 0.000 0.000 0.287 18 T C -0.070 174.623 174.700 -0.012 0.000 1.003 18 T CA -0.203 61.898 62.100 0.002 0.000 0.977 18 T CB 0.978 69.847 68.868 0.001 0.000 0.996 18 T HN 0.464 nan 8.240 nan 0.000 0.448 19 I N 3.780 124.365 120.570 0.025 0.000 2.379 19 I HA 0.155 4.325 4.170 0.000 0.000 0.290 19 I C 0.827 176.937 176.117 -0.010 0.000 1.063 19 I CA -0.025 61.283 61.300 0.014 0.000 1.351 19 I CB 0.629 38.695 38.000 0.110 0.000 1.410 19 I HN 0.572 nan 8.210 nan 0.000 0.505 20 L N 6.643 127.831 121.223 -0.057 0.000 2.616 20 L HA 0.486 4.826 4.340 0.000 0.000 0.229 20 L C 0.589 177.460 176.870 0.002 0.000 1.110 20 L CA 0.031 54.859 54.840 -0.020 0.000 0.884 20 L CB 0.104 42.151 42.059 -0.020 0.000 1.115 20 L HN 0.726 nan 8.230 nan 0.000 0.481 21 A N 0.542 123.335 122.820 -0.044 0.000 2.594 21 A HA 0.748 5.068 4.320 0.000 0.000 0.296 21 A C -1.484 176.073 177.584 -0.045 0.000 1.056 21 A CA -0.348 51.678 52.037 -0.018 0.000 0.693 21 A CB 1.241 20.254 19.000 0.021 0.000 1.278 21 A HN 0.025 nan 8.150 nan 0.000 0.408 22 I N 0.902 121.449 120.570 -0.038 0.000 2.607 22 I HA 0.643 4.813 4.170 0.000 0.000 0.290 22 I C 0.299 176.359 176.117 -0.095 0.000 1.129 22 I CA -0.510 60.750 61.300 -0.067 0.000 1.042 22 I CB 2.642 40.614 38.000 -0.047 0.000 1.242 22 I HN 0.905 nan 8.210 nan 0.000 0.421 23 G N 2.732 111.453 108.800 -0.133 0.000 2.638 23 G HA2 0.767 4.727 3.960 0.000 0.000 0.302 23 G HA3 0.767 4.727 3.960 0.000 0.000 0.302 23 G C -0.918 173.829 174.900 -0.255 0.000 1.365 23 G CA -0.507 44.502 45.100 -0.152 0.000 0.987 23 G HN 0.578 nan 8.290 nan 0.000 0.495 24 T N -1.920 112.441 114.554 -0.322 0.000 2.901 24 T HA 0.908 5.258 4.350 0.000 0.000 0.293 24 T C -0.371 174.181 174.700 -0.248 0.000 1.084 24 T CA -0.375 61.421 62.100 -0.506 0.000 1.008 24 T CB 2.157 70.291 68.868 -1.224 0.000 1.170 24 T HN 1.991 nan 8.240 nan 0.000 0.509 25 A N 1.336 124.083 122.820 -0.121 0.000 2.604 25 A HA 0.828 5.148 4.320 0.000 0.000 0.295 25 A C -1.545 176.088 177.584 0.082 0.000 1.067 25 A CA -1.107 50.923 52.037 -0.011 0.000 0.683 25 A CB 1.300 20.293 19.000 -0.013 0.000 1.281 25 A HN 0.937 nan 8.150 nan 0.000 0.407 26 N N 0.301 119.014 118.700 0.022 0.000 2.329 26 N HA 0.698 5.438 4.740 0.000 0.000 0.282 26 N C -3.150 172.386 175.510 0.043 0.000 1.198 26 N CA -1.233 51.831 53.050 0.023 0.000 0.790 26 N CB 1.841 40.238 38.487 -0.151 0.000 1.579 26 N HN 0.396 nan 8.380 nan 0.000 0.475 27 P HA 0.044 nan 4.420 nan 0.000 0.268 27 P C -0.040 177.367 177.300 0.179 0.000 1.208 27 P CA -0.082 63.117 63.100 0.166 0.000 0.777 27 P CB 0.547 32.380 31.700 0.221 0.000 0.875 28 A N 2.195 125.099 122.820 0.141 0.000 1.969 28 A HA -0.119 4.201 4.320 0.000 0.000 0.218 28 A C 1.181 178.876 177.584 0.185 0.000 1.169 28 A CA 0.967 53.090 52.037 0.142 0.000 0.635 28 A CB -1.035 18.015 19.000 0.084 0.000 0.810 28 A HN 0.648 nan 8.150 nan 0.000 0.445 29 N N 0.193 118.975 118.700 0.135 0.000 2.427 29 N HA 0.096 4.836 4.740 0.000 0.000 0.269 29 N C -0.709 174.834 175.510 0.055 0.000 1.235 29 N CA -0.011 53.079 53.050 0.066 0.000 0.934 29 N CB 0.001 38.491 38.487 0.004 0.000 1.121 29 N HN 0.289 nan 8.380 nan 0.000 0.480 30 C N 5.058 124.342 119.300 -0.026 0.000 2.285 30 C HA 0.569 5.029 4.460 0.000 0.000 0.335 30 C C -0.381 174.443 174.990 -0.276 0.000 1.267 30 C CA -0.584 58.263 59.018 -0.285 0.000 1.762 30 C CB -0.891 26.712 27.740 -0.228 0.000 2.365 30 C HN 0.488 nan 8.230 nan 0.000 0.527 31 V N 7.807 127.512 119.914 -0.349 0.000 2.334 31 V HA 0.346 4.466 4.120 0.000 0.000 0.281 31 V C 0.027 175.972 176.094 -0.248 0.000 1.016 31 V CA -0.339 61.799 62.300 -0.271 0.000 0.832 31 V CB 1.124 32.783 31.823 -0.273 0.000 0.999 31 V HN 0.789 nan 8.190 nan 0.000 0.439 32 E N 3.022 123.129 120.200 -0.155 0.000 2.360 32 E HA 0.054 4.404 4.350 0.000 0.000 0.269 32 E C 0.656 177.228 176.600 -0.048 0.000 1.022 32 E CA -0.052 56.282 56.400 -0.109 0.000 0.887 32 E CB 1.583 31.246 29.700 -0.061 0.000 0.990 32 E HN 0.639 nan 8.360 nan 0.000 0.426 33 Q N 2.191 121.947 119.800 -0.074 0.000 2.230 33 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 33 Q C 1.802 177.824 176.000 0.037 0.000 0.963 33 Q CA 1.643 57.428 55.803 -0.032 0.000 0.866 33 Q CB 0.001 28.680 28.738 -0.098 0.000 0.931 33 Q HN 0.584 nan 8.270 nan 0.000 0.452 34 S N -1.353 114.355 115.700 0.013 0.000 2.399 34 S HA -0.141 4.329 4.470 0.000 0.000 0.231 34 S C 1.759 176.402 174.600 0.072 0.000 1.022 34 S CA 1.417 59.633 58.200 0.026 0.000 0.983 34 S CB -0.713 62.491 63.200 0.006 0.000 0.803 34 S HN 0.516 nan 8.310 nan 0.000 0.480 35 T N -3.293 111.325 114.554 0.107 0.000 3.092 35 T HA 0.283 4.633 4.350 0.000 0.000 0.258 35 T C 1.130 175.986 174.700 0.261 0.000 1.031 35 T CA -0.370 61.819 62.100 0.149 0.000 0.925 35 T CB -0.477 68.463 68.868 0.120 0.000 1.036 35 T HN 0.303 nan 8.240 nan 0.000 0.544 36 Y N 3.275 123.668 120.300 0.155 0.000 2.145 36 Y HA 0.111 4.661 4.550 0.000 0.000 0.286 36 Y C -0.955 175.248 175.900 0.506 0.000 1.145 36 Y CA 0.860 59.137 58.100 0.296 0.000 1.148 36 Y CB -1.131 37.453 38.460 0.207 0.000 0.981 36 Y HN 0.212 nan 8.280 nan 0.000 0.507 37 P HA -0.165 nan 4.420 nan 0.000 0.216 37 P C 1.204 178.735 177.300 0.386 0.000 1.157 37 P CA 2.358 65.780 63.100 0.537 0.000 0.880 37 P CB 0.046 31.931 31.700 0.309 0.000 0.791 38 D N -1.776 118.772 120.400 0.246 0.000 2.097 38 D HA -0.151 4.489 4.640 0.000 0.000 0.195 38 D C 1.717 178.130 176.300 0.189 0.000 0.989 38 D CA 0.954 55.065 54.000 0.185 0.000 0.827 38 D CB -1.035 39.851 40.800 0.144 0.000 0.966 38 D HN 0.113 nan 8.370 nan 0.000 0.456 39 F N 0.261 120.253 119.950 0.070 0.000 2.095 39 F HA -0.279 4.248 4.527 0.000 0.000 0.298 39 F C 2.328 178.117 175.800 -0.019 0.000 1.104 39 F CA 1.309 59.327 58.000 0.030 0.000 1.232 39 F CB -0.447 38.588 39.000 0.058 0.000 0.987 39 F HN -0.028 nan 8.300 nan 0.000 0.475 40 Y N -0.342 119.867 120.300 -0.153 0.000 2.163 40 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 40 Y C 1.991 177.715 175.900 -0.294 0.000 1.136 40 Y CA 1.825 59.746 58.100 -0.298 0.000 1.147 40 Y CB -0.924 37.223 38.460 -0.522 0.000 0.987 40 Y HN 0.085 nan 8.280 nan 0.000 0.509 41 F N 0.596 120.379 119.950 -0.279 0.000 2.234 41 F HA -0.103 4.424 4.527 0.000 0.000 0.299 41 F C 2.227 177.858 175.800 -0.282 0.000 1.087 41 F CA 1.527 59.335 58.000 -0.321 0.000 1.340 41 F CB -0.281 38.636 39.000 -0.138 0.000 1.031 41 F HN -0.024 nan 8.300 nan 0.000 0.500 42 K N -0.383 119.950 120.400 -0.112 0.000 2.031 42 K HA -0.117 4.203 4.320 0.000 0.000 0.205 42 K C 1.927 178.373 176.600 -0.255 0.000 1.049 42 K CA 1.191 57.389 56.287 -0.149 0.000 0.939 42 K CB -0.435 31.994 32.500 -0.118 0.000 0.717 42 K HN 0.096 nan 8.250 nan 0.000 0.438 43 I N 1.643 121.964 120.570 -0.414 0.000 2.756 43 I HA -0.168 4.002 4.170 0.000 0.000 0.262 43 I C 1.697 177.650 176.117 -0.274 0.000 1.225 43 I CA 1.385 62.456 61.300 -0.382 0.000 1.472 43 I CB -0.162 37.494 38.000 -0.573 0.000 1.094 43 I HN 0.205 nan 8.210 nan 0.000 0.454 44 T N -2.857 111.470 114.554 -0.377 0.000 3.105 44 T HA 0.153 4.503 4.350 0.000 0.000 0.253 44 T C 0.676 175.211 174.700 -0.274 0.000 1.047 44 T CA -0.132 61.746 62.100 -0.369 0.000 0.944 44 T CB -0.492 67.954 68.868 -0.702 0.000 1.016 44 T HN 0.360 nan 8.240 nan 0.000 0.544 45 N N 0.887 119.466 118.700 -0.202 0.000 2.740 45 N HA -0.134 4.606 4.740 0.000 0.000 0.248 45 N C -0.078 175.401 175.510 -0.052 0.000 1.062 45 N CA 0.915 53.913 53.050 -0.087 0.000 0.704 45 N CB -1.723 36.737 38.487 -0.045 0.000 0.968 45 N HN 0.504 nan 8.380 nan 0.000 0.547 46 S N -0.635 114.979 115.700 -0.144 0.000 2.749 46 S HA 0.110 4.580 4.470 0.000 0.000 0.246 46 S C 1.265 175.869 174.600 0.006 0.000 1.023 46 S CA -0.609 57.484 58.200 -0.177 0.000 1.012 46 S CB 0.851 63.785 63.200 -0.443 0.000 0.942 46 S HN 0.182 nan 8.310 nan 0.000 0.531 47 E N 1.853 122.096 120.200 0.071 0.000 2.265 47 E HA -0.165 4.185 4.350 0.000 0.000 0.196 47 E C 1.632 178.265 176.600 0.054 0.000 0.996 47 E CA 0.898 57.354 56.400 0.094 0.000 0.832 47 E CB -0.228 29.517 29.700 0.075 0.000 0.756 47 E HN 0.798 nan 8.360 nan 0.000 0.491 48 H N 0.097 119.199 119.070 0.054 0.000 2.547 48 H HA 0.111 4.667 4.556 0.000 0.000 0.272 48 H C 0.198 175.552 175.328 0.043 0.000 0.989 48 H CA 0.352 56.420 56.048 0.033 0.000 1.214 48 H CB -0.143 29.630 29.762 0.018 0.000 1.389 48 H HN -0.075 nan 8.280 nan 0.000 0.577 49 K N 2.209 122.396 120.400 -0.355 0.000 2.307 49 K HA 0.118 4.438 4.320 0.000 0.000 0.240 49 K C 0.490 177.045 176.600 -0.076 0.000 1.214 49 K CA -0.141 56.042 56.287 -0.174 0.000 1.149 49 K CB 0.571 32.981 32.500 -0.150 0.000 1.668 49 K HN 0.112 nan 8.250 nan 0.000 0.314 50 T N 1.186 115.704 114.554 -0.060 0.000 2.684 50 T HA -0.148 4.202 4.350 0.000 0.000 0.267 50 T C 1.552 176.200 174.700 -0.087 0.000 1.036 50 T CA 1.244 63.297 62.100 -0.080 0.000 1.148 50 T CB 0.067 68.914 68.868 -0.035 0.000 0.863 50 T HN 0.419 nan 8.240 nan 0.000 0.436 51 E N 0.780 120.954 120.200 -0.043 0.000 2.106 51 E HA -0.026 4.324 4.350 0.000 0.000 0.192 51 E C 2.211 178.796 176.600 -0.024 0.000 0.984 51 E CA 0.568 56.950 56.400 -0.029 0.000 0.806 51 E CB -0.484 29.211 29.700 -0.008 0.000 0.750 51 E HN 0.295 nan 8.360 nan 0.000 0.458 52 L N 1.674 122.895 121.223 -0.003 0.000 2.093 52 L HA -0.117 4.223 4.340 0.000 0.000 0.208 52 L C 2.274 179.140 176.870 -0.006 0.000 1.085 52 L CA 1.714 56.599 54.840 0.074 0.000 0.755 52 L CB -0.333 41.826 42.059 0.168 0.000 0.904 52 L HN -0.047 nan 8.230 nan 0.000 0.435 53 K N -0.474 119.702 120.400 -0.374 0.000 2.057 53 K HA -0.207 4.113 4.320 0.000 0.000 0.207 53 K C 1.914 178.325 176.600 -0.315 0.000 1.049 53 K CA 1.762 57.496 56.287 -0.923 0.000 0.931 53 K CB -0.053 31.807 32.500 -1.067 0.000 0.714 53 K HN 0.460 nan 8.250 nan 0.000 0.440 54 E N 0.359 120.461 120.200 -0.164 0.000 2.077 54 E HA -0.178 4.172 4.350 0.000 0.000 0.193 54 E C 1.940 178.533 176.600 -0.012 0.000 0.989 54 E CA 1.319 57.676 56.400 -0.072 0.000 0.800 54 E CB 0.103 29.771 29.700 -0.054 0.000 0.746 54 E HN 0.262 nan 8.360 nan 0.000 0.452 55 K N 0.063 120.479 120.400 0.027 0.000 2.057 55 K HA -0.149 4.171 4.320 0.000 0.000 0.207 55 K C 1.985 178.672 176.600 0.145 0.000 1.049 55 K CA 1.071 57.406 56.287 0.079 0.000 0.931 55 K CB -0.203 32.358 32.500 0.102 0.000 0.714 55 K HN 0.069 nan 8.250 nan 0.000 0.440 56 F N 2.332 122.305 119.950 0.039 0.000 2.146 56 F HA -0.195 4.332 4.527 0.000 0.000 0.298 56 F C 2.566 178.401 175.800 0.058 0.000 1.096 56 F CA 1.456 59.522 58.000 0.110 0.000 1.275 56 F CB -0.252 38.931 39.000 0.305 0.000 1.008 56 F HN -0.030 nan 8.300 nan 0.000 0.480 57 Q N 0.810 120.619 119.800 0.015 0.000 2.096 57 Q HA -0.242 4.099 4.340 0.000 0.000 0.204 57 Q C 2.443 178.380 176.000 -0.105 0.000 0.982 57 Q CA 2.123 57.882 55.803 -0.074 0.000 0.850 57 Q CB -0.471 28.244 28.738 -0.038 0.000 0.901 57 Q HN 0.457 nan 8.270 nan 0.000 0.422 58 R N -0.883 119.580 120.500 -0.063 0.000 2.092 58 R HA -0.091 4.249 4.340 0.000 0.000 0.231 58 R C 2.174 178.423 176.300 -0.085 0.000 1.119 58 R CA 1.545 57.611 56.100 -0.057 0.000 0.970 58 R CB -0.167 30.118 30.300 -0.024 0.000 0.864 58 R HN 0.365 nan 8.270 nan 0.000 0.440 59 M N -0.247 119.289 119.600 -0.106 0.000 2.080 59 M HA -0.241 4.239 4.480 0.000 0.000 0.260 59 M C 2.539 178.711 176.300 -0.213 0.000 1.068 59 M CA 1.623 56.845 55.300 -0.131 0.000 1.109 59 M CB -0.269 32.268 32.600 -0.105 0.000 1.342 59 M HN 0.309 nan 8.290 nan 0.000 0.405 60 C N 0.525 119.617 119.300 -0.347 0.000 2.429 60 C HA -0.142 4.318 4.460 0.000 0.000 0.277 60 C C 2.218 177.109 174.990 -0.164 0.000 1.262 60 C CA 0.849 59.690 59.018 -0.296 0.000 1.733 60 C CB -1.045 26.491 27.740 -0.340 0.000 2.010 60 C HN 0.539 nan 8.230 nan 0.000 0.483 61 D N 0.629 120.951 120.400 -0.129 0.000 2.178 61 D HA -0.090 4.550 4.640 0.000 0.000 0.202 61 D C 2.059 178.314 176.300 -0.076 0.000 0.974 61 D CA 1.100 55.050 54.000 -0.085 0.000 0.841 61 D CB -0.345 40.416 40.800 -0.065 0.000 0.953 61 D HN 0.548 nan 8.370 nan 0.000 0.478 62 K N 0.332 120.685 120.400 -0.079 0.000 2.400 62 K HA 0.029 4.349 4.320 0.000 0.000 0.194 62 K C 2.031 178.588 176.600 -0.072 0.000 1.033 62 K CA 0.322 56.570 56.287 -0.064 0.000 1.021 62 K CB 0.275 32.744 32.500 -0.052 0.000 0.808 62 K HN 0.045 nan 8.250 nan 0.000 0.505 63 S N 0.898 116.541 115.700 -0.094 0.000 2.419 63 S HA -0.146 4.324 4.470 0.000 0.000 0.233 63 S C 1.165 175.709 174.600 -0.092 0.000 1.016 63 S CA 0.742 58.880 58.200 -0.103 0.000 0.974 63 S CB -0.214 62.905 63.200 -0.135 0.000 0.786 63 S HN 0.247 nan 8.310 nan 0.000 0.492 64 M N -0.583 118.968 119.600 -0.081 0.000 2.818 64 M HA -0.106 4.374 4.480 0.000 0.000 0.204 64 M C -0.659 175.594 176.300 -0.079 0.000 0.552 64 M CA 0.521 55.779 55.300 -0.069 0.000 0.687 64 M CB -2.601 29.965 32.600 -0.057 0.000 2.512 64 M HN 0.491 nan 8.290 nan 0.000 0.563 65 I N -0.293 120.218 120.570 -0.098 0.000 2.339 65 I HA 0.169 4.339 4.170 0.000 0.000 0.290 65 I C 1.337 177.386 176.117 -0.113 0.000 0.994 65 I CA -0.405 60.827 61.300 -0.112 0.000 1.191 65 I CB 1.649 39.565 38.000 -0.140 0.000 1.343 65 I HN 0.148 nan 8.210 nan 0.000 0.458 66 K N 5.428 125.760 120.400 -0.115 0.000 2.211 66 K HA 0.146 4.466 4.320 0.000 0.000 0.201 66 K C 0.302 176.814 176.600 -0.148 0.000 1.052 66 K CA 0.642 56.861 56.287 -0.113 0.000 0.973 66 K CB 0.396 32.836 32.500 -0.100 0.000 0.766 66 K HN 0.606 nan 8.250 nan 0.000 0.466 67 R N -0.347 120.036 120.500 -0.195 0.000 2.716 67 R HA 0.450 4.790 4.340 0.000 0.000 0.271 67 R C -1.440 174.673 176.300 -0.311 0.000 1.028 67 R CA -0.996 54.939 56.100 -0.274 0.000 0.883 67 R CB 1.405 31.506 30.300 -0.330 0.000 1.250 67 R HN -0.169 nan 8.270 nan 0.000 0.465 68 R N 0.521 120.785 120.500 -0.393 0.000 2.771 68 R HA 0.396 4.736 4.340 0.000 0.000 0.274 68 R C -1.512 174.516 176.300 -0.453 0.000 0.987 68 R CA -0.910 55.015 56.100 -0.292 0.000 0.908 68 R CB 2.100 32.283 30.300 -0.195 0.000 1.213 68 R HN 0.501 nan 8.270 nan 0.000 0.468 69 Y N 1.520 121.824 120.300 0.007 0.000 2.328 69 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 69 Y C 0.251 176.177 175.900 0.044 0.000 1.008 69 Y CA -0.423 57.699 58.100 0.036 0.000 1.129 69 Y CB 1.481 40.000 38.460 0.099 0.000 1.185 69 Y HN 0.197 nan 8.280 nan 0.000 0.476 70 M N 2.786 122.466 119.600 0.133 0.000 2.395 70 M HA 0.192 4.673 4.480 0.000 0.000 0.307 70 M C 0.074 176.459 176.300 0.143 0.000 1.091 70 M CA -0.862 54.517 55.300 0.131 0.000 0.919 70 M CB 1.913 34.556 32.600 0.071 0.000 1.662 70 M HN 0.842 nan 8.290 nan 0.000 0.440 71 Y N 3.152 123.491 120.300 0.066 0.000 2.200 71 Y HA 0.115 4.665 4.550 0.000 0.000 0.290 71 Y C 0.214 176.129 175.900 0.026 0.000 1.137 71 Y CA 1.239 59.369 58.100 0.049 0.000 1.163 71 Y CB 0.276 38.764 38.460 0.046 0.000 0.988 71 Y HN 0.515 nan 8.280 nan 0.000 0.518 72 L N 2.570 123.799 121.223 0.010 0.000 2.455 72 L HA 0.150 4.490 4.340 0.000 0.000 0.272 72 L C 0.491 177.292 176.870 -0.115 0.000 1.174 72 L CA 0.301 55.065 54.840 -0.126 0.000 0.869 72 L CB 0.423 42.424 42.059 -0.097 0.000 1.130 72 L HN 0.287 nan 8.230 nan 0.000 0.474 73 T N -2.053 112.419 114.554 -0.135 0.000 2.910 73 T HA 0.219 4.569 4.350 0.000 0.000 0.287 73 T C 0.675 175.414 174.700 0.065 0.000 1.050 73 T CA -0.813 61.267 62.100 -0.034 0.000 1.011 73 T CB 1.865 70.686 68.868 -0.079 0.000 1.195 73 T HN 0.654 nan 8.240 nan 0.000 0.540 74 E N 0.261 120.571 120.200 0.182 0.000 2.085 74 E HA -0.252 4.098 4.350 0.000 0.000 0.194 74 E C 1.830 178.454 176.600 0.039 0.000 0.994 74 E CA 1.746 58.252 56.400 0.177 0.000 0.801 74 E CB -0.081 29.762 29.700 0.238 0.000 0.743 74 E HN 0.835 nan 8.360 nan 0.000 0.453 75 E N 0.374 120.584 120.200 0.017 0.000 2.038 75 E HA -0.218 4.132 4.350 0.000 0.000 0.195 75 E C 2.160 178.741 176.600 -0.032 0.000 1.000 75 E CA 1.678 58.071 56.400 -0.011 0.000 0.803 75 E CB -0.199 29.491 29.700 -0.017 0.000 0.750 75 E HN 0.393 nan 8.360 nan 0.000 0.448 76 I N 0.792 121.326 120.570 -0.060 0.000 2.226 76 I HA -0.287 3.883 4.170 0.000 0.000 0.245 76 I C 2.429 178.510 176.117 -0.059 0.000 1.100 76 I CA 0.909 62.166 61.300 -0.071 0.000 1.374 76 I CB -0.197 37.721 38.000 -0.137 0.000 1.057 76 I HN 0.231 nan 8.210 nan 0.000 0.413 77 L N 0.309 121.486 121.223 -0.077 0.000 2.141 77 L HA -0.185 4.155 4.340 0.000 0.000 0.209 77 L C 2.439 179.276 176.870 -0.056 0.000 1.094 77 L CA 1.337 56.122 54.840 -0.092 0.000 0.763 77 L CB -0.465 41.507 42.059 -0.147 0.000 0.908 77 L HN 0.157 nan 8.230 nan 0.000 0.437 78 K N 0.034 120.407 120.400 -0.046 0.000 2.211 78 K HA -0.141 4.179 4.320 0.000 0.000 0.203 78 K C 1.681 178.267 176.600 -0.024 0.000 1.050 78 K CA 0.986 57.251 56.287 -0.036 0.000 0.945 78 K CB 0.031 32.513 32.500 -0.030 0.000 0.732 78 K HN 0.376 nan 8.250 nan 0.000 0.451 79 E N 0.309 120.497 120.200 -0.020 0.000 2.481 79 E HA 0.000 4.350 4.350 0.000 0.000 0.195 79 E C -0.030 176.568 176.600 -0.005 0.000 1.047 79 E CA 0.257 56.651 56.400 -0.010 0.000 0.867 79 E CB 0.228 29.924 29.700 -0.006 0.000 0.858 79 E HN 0.196 nan 8.360 nan 0.000 0.513 80 N N 1.020 119.716 118.700 -0.007 0.000 2.765 80 N HA 0.090 4.830 4.740 0.000 0.000 0.277 80 N C -2.196 173.318 175.510 0.007 0.000 1.750 80 N CA -0.915 52.138 53.050 0.004 0.000 0.827 80 N CB 1.370 39.863 38.487 0.010 0.000 1.200 80 N HN 0.026 nan 8.380 nan 0.000 0.494 81 P HA -0.141 nan 4.420 nan 0.000 0.218 81 P C 0.778 178.086 177.300 0.014 0.000 1.148 81 P CA 1.263 64.364 63.100 0.002 0.000 0.822 81 P CB 0.442 32.139 31.700 -0.005 0.000 0.784 82 N N -0.406 118.303 118.700 0.016 0.000 2.223 82 N HA -0.084 4.656 4.740 0.000 0.000 0.185 82 N C 1.636 177.167 175.510 0.034 0.000 1.016 82 N CA 0.538 53.598 53.050 0.017 0.000 0.863 82 N CB -0.305 38.189 38.487 0.011 0.000 0.983 82 N HN -0.020 nan 8.380 nan 0.000 0.429 83 V N 0.246 120.196 119.914 0.060 0.000 2.667 83 V HA -0.165 3.955 4.120 0.000 0.000 0.252 83 V C 1.966 178.189 176.094 0.215 0.000 1.065 83 V CA 1.043 63.418 62.300 0.125 0.000 1.083 83 V CB -0.221 31.673 31.823 0.118 0.000 0.692 83 V HN 0.497 nan 8.190 nan 0.000 0.468 84 C N -0.593 118.798 119.300 0.152 0.000 2.514 84 C HA 0.095 4.555 4.460 0.000 0.000 0.271 84 C C 1.267 176.275 174.990 0.030 0.000 1.399 84 C CA -0.515 58.596 59.018 0.155 0.000 1.765 84 C CB -0.909 26.864 27.740 0.056 0.000 1.893 84 C HN 0.551 nan 8.230 nan 0.000 0.531 85 E N -0.337 119.876 120.200 0.022 0.000 2.374 85 E HA 0.028 4.379 4.350 0.000 0.000 0.260 85 E C 0.383 176.992 176.600 0.016 0.000 1.101 85 E CA -0.266 56.139 56.400 0.009 0.000 0.907 85 E CB 0.468 30.176 29.700 0.014 0.000 1.014 85 E HN 0.409 nan 8.360 nan 0.000 0.427 86 Y N 1.992 122.249 120.300 -0.072 0.000 2.145 86 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 86 Y C 0.901 176.768 175.900 -0.055 0.000 1.145 86 Y CA 1.459 59.515 58.100 -0.074 0.000 1.148 86 Y CB 0.314 38.738 38.460 -0.060 0.000 0.981 86 Y HN 0.415 nan 8.280 nan 0.000 0.507 87 M N 0.633 120.132 119.600 -0.167 0.000 1.962 87 M HA 0.577 5.057 4.480 0.000 0.000 0.227 87 M C -1.490 174.758 176.300 -0.086 0.000 0.890 87 M CA -0.347 54.804 55.300 -0.248 0.000 0.843 87 M CB 1.026 33.477 32.600 -0.248 0.000 1.894 87 M HN 0.186 nan 8.290 nan 0.000 0.359 88 A N 3.754 126.532 122.820 -0.071 0.000 2.401 88 A HA 1.048 5.368 4.320 0.000 0.000 0.310 88 A C -2.872 174.693 177.584 -0.030 0.000 1.075 88 A CA -1.526 50.492 52.037 -0.031 0.000 0.746 88 A CB 1.075 20.069 19.000 -0.011 0.000 1.277 88 A HN 0.481 nan 8.150 nan 0.000 0.425 89 P HA 0.087 nan 4.420 nan 0.000 0.261 89 P C 0.301 177.595 177.300 -0.009 0.000 1.203 89 P CA 0.654 63.744 63.100 -0.016 0.000 0.767 89 P CB 0.679 32.372 31.700 -0.011 0.000 0.785 90 S N 1.136 116.831 115.700 -0.009 0.000 2.822 90 S HA 0.006 4.476 4.470 0.000 0.000 0.251 90 S C 1.012 175.613 174.600 0.002 0.000 0.946 90 S CA -0.351 57.850 58.200 0.002 0.000 1.377 90 S CB -0.842 62.364 63.200 0.011 0.000 1.230 90 S HN 0.221 nan 8.310 nan 0.000 0.671 91 L N 2.819 124.038 121.223 -0.007 0.000 2.083 91 L HA 0.051 4.391 4.340 0.000 0.000 0.209 91 L C 1.580 178.445 176.870 -0.009 0.000 1.083 91 L CA 2.196 57.030 54.840 -0.010 0.000 0.752 91 L CB -0.650 41.398 42.059 -0.017 0.000 0.899 91 L HN 0.151 nan 8.230 nan 0.000 0.433 92 D N -0.050 120.345 120.400 -0.008 0.000 2.117 92 D HA -0.154 4.486 4.640 0.000 0.000 0.197 92 D C 2.236 178.536 176.300 0.001 0.000 0.987 92 D CA 1.576 55.572 54.000 -0.007 0.000 0.829 92 D CB -0.298 40.498 40.800 -0.006 0.000 0.961 92 D HN 0.495 nan 8.370 nan 0.000 0.460 93 A N 0.826 123.651 122.820 0.009 0.000 1.902 93 A HA -0.186 4.134 4.320 0.000 0.000 0.217 93 A C 2.177 179.777 177.584 0.026 0.000 1.181 93 A CA 1.373 53.423 52.037 0.021 0.000 0.623 93 A CB -0.408 18.607 19.000 0.025 0.000 0.818 93 A HN 0.122 nan 8.150 nan 0.000 0.443 94 R N -0.801 119.711 120.500 0.021 0.000 2.066 94 R HA -0.100 4.240 4.340 0.000 0.000 0.232 94 R C 2.480 178.775 176.300 -0.008 0.000 1.131 94 R CA 1.380 57.492 56.100 0.020 0.000 0.955 94 R CB -0.311 30.001 30.300 0.019 0.000 0.851 94 R HN 0.539 nan 8.270 nan 0.000 0.432 95 Q N 0.735 120.525 119.800 -0.016 0.000 2.096 95 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 95 Q C 1.541 177.525 176.000 -0.026 0.000 0.982 95 Q CA 1.437 57.221 55.803 -0.030 0.000 0.850 95 Q CB -0.218 28.499 28.738 -0.034 0.000 0.901 95 Q HN 0.361 nan 8.270 nan 0.000 0.422 96 D N 0.061 120.456 120.400 -0.009 0.000 2.178 96 D HA -0.124 4.516 4.640 0.000 0.000 0.201 96 D C 1.941 178.238 176.300 -0.005 0.000 0.980 96 D CA 1.054 55.055 54.000 0.001 0.000 0.842 96 D CB -0.119 40.691 40.800 0.017 0.000 0.948 96 D HN 0.274 nan 8.370 nan 0.000 0.472 97 M N 0.063 119.654 119.600 -0.014 0.000 2.098 97 M HA -0.112 4.368 4.480 0.000 0.000 0.262 97 M C 2.397 178.554 176.300 -0.238 0.000 1.072 97 M CA 1.058 56.307 55.300 -0.086 0.000 1.133 97 M CB -0.192 32.383 32.600 -0.041 0.000 1.344 97 M HN -0.014 nan 8.290 nan 0.000 0.414 98 V N -3.136 116.670 119.914 -0.178 0.000 2.871 98 V HA -0.038 4.082 4.120 0.000 0.000 0.256 98 V C 2.030 178.073 176.094 -0.084 0.000 1.082 98 V CA 0.998 63.197 62.300 -0.168 0.000 1.105 98 V CB -0.840 30.918 31.823 -0.109 0.000 0.713 98 V HN 0.362 nan 8.190 nan 0.000 0.473 99 V N 0.121 120.006 119.914 -0.048 0.000 2.490 99 V HA -0.159 3.961 4.120 0.000 0.000 0.250 99 V C 2.386 178.479 176.094 -0.001 0.000 1.061 99 V CA 2.610 64.907 62.300 -0.004 0.000 1.064 99 V CB 0.234 32.058 31.823 0.002 0.000 0.670 99 V HN 0.477 nan 8.190 nan 0.000 0.461 100 V N -0.435 119.463 119.914 -0.026 0.000 2.500 100 V HA -0.038 4.082 4.120 0.000 0.000 0.243 100 V C 2.409 178.478 176.094 -0.042 0.000 1.039 100 V CA 1.652 63.942 62.300 -0.016 0.000 1.053 100 V CB -0.316 31.508 31.823 0.002 0.000 0.695 100 V HN 0.602 nan 8.190 nan 0.000 0.463 101 E N 0.623 120.748 120.200 -0.126 0.000 2.150 101 E HA -0.142 4.208 4.350 0.000 0.000 0.193 101 E C 2.012 178.566 176.600 -0.077 0.000 0.985 101 E CA 1.245 57.556 56.400 -0.148 0.000 0.814 101 E CB -0.286 29.147 29.700 -0.444 0.000 0.752 101 E HN 0.305 nan 8.360 nan 0.000 0.466 102 V N 1.660 121.535 119.914 -0.064 0.000 2.255 102 V HA -0.179 3.941 4.120 0.000 0.000 0.247 102 V C -0.846 175.245 176.094 -0.004 0.000 1.051 102 V CA 2.375 64.663 62.300 -0.019 0.000 1.018 102 V CB -1.384 30.444 31.823 0.007 0.000 0.641 102 V HN 0.345 nan 8.190 nan 0.000 0.445 103 P HA -0.121 nan 4.420 nan 0.000 0.221 103 P C 1.618 178.918 177.300 -0.000 0.000 1.150 103 P CA 1.245 64.346 63.100 0.001 0.000 0.800 103 P CB -0.111 31.594 31.700 0.010 0.000 0.787 104 R N -0.237 120.266 120.500 0.004 0.000 2.070 104 R HA -0.118 4.222 4.340 0.000 0.000 0.233 104 R C 2.151 178.462 176.300 0.017 0.000 1.137 104 R CA 1.248 57.357 56.100 0.014 0.000 0.945 104 R CB -0.965 29.352 30.300 0.029 0.000 0.845 104 R HN 0.074 nan 8.270 nan 0.000 0.430 105 L N 0.404 121.640 121.223 0.021 0.000 2.093 105 L HA 0.046 4.387 4.340 0.000 0.000 0.208 105 L C 2.142 179.020 176.870 0.015 0.000 1.085 105 L CA 2.086 56.944 54.840 0.029 0.000 0.755 105 L CB -0.830 41.255 42.059 0.043 0.000 0.904 105 L HN 0.308 nan 8.230 nan 0.000 0.435 106 G N -0.791 108.012 108.800 0.005 0.000 2.418 106 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 106 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 106 G C 1.703 176.594 174.900 -0.016 0.000 1.158 106 G CA 0.878 45.974 45.100 -0.007 0.000 0.771 106 G HN 0.441 nan 8.290 nan 0.000 0.545 107 K N 0.570 120.963 120.400 -0.012 0.000 2.057 107 K HA -0.097 4.223 4.320 0.000 0.000 0.207 107 K C 2.335 178.927 176.600 -0.013 0.000 1.049 107 K CA 1.487 57.765 56.287 -0.015 0.000 0.931 107 K CB -0.203 32.290 32.500 -0.012 0.000 0.714 107 K HN 0.413 nan 8.250 nan 0.000 0.440 108 E N 0.075 120.271 120.200 -0.008 0.000 2.058 108 E HA -0.217 4.133 4.350 0.000 0.000 0.194 108 E C 2.027 178.611 176.600 -0.026 0.000 0.997 108 E CA 1.271 57.664 56.400 -0.010 0.000 0.801 108 E CB -0.170 29.529 29.700 -0.002 0.000 0.746 108 E HN 0.470 nan 8.360 nan 0.000 0.450 109 A N 1.415 124.213 122.820 -0.036 0.000 1.898 109 A HA -0.063 4.257 4.320 0.000 0.000 0.216 109 A C 2.381 179.930 177.584 -0.058 0.000 1.181 109 A CA 1.608 53.605 52.037 -0.067 0.000 0.620 109 A CB -0.540 18.413 19.000 -0.080 0.000 0.819 109 A HN 0.288 nan 8.150 nan 0.000 0.442 110 A N -0.616 122.179 122.820 -0.042 0.000 1.930 110 A HA 0.030 4.350 4.320 0.000 0.000 0.217 110 A C 2.191 179.766 177.584 -0.015 0.000 1.175 110 A CA 1.655 53.671 52.037 -0.035 0.000 0.627 110 A CB -0.844 18.136 19.000 -0.032 0.000 0.815 110 A HN 0.364 nan 8.150 nan 0.000 0.443 111 V N 0.198 120.106 119.914 -0.011 0.000 2.407 111 V HA -0.268 3.853 4.120 0.000 0.000 0.248 111 V C 2.430 178.528 176.094 0.006 0.000 1.055 111 V CA 2.322 64.624 62.300 0.003 0.000 1.049 111 V CB -0.619 31.203 31.823 -0.002 0.000 0.662 111 V HN 0.551 nan 8.190 nan 0.000 0.455 112 K N 0.179 120.571 120.400 -0.012 0.000 2.057 112 K HA -0.082 4.238 4.320 0.000 0.000 0.206 112 K C 2.315 178.913 176.600 -0.004 0.000 1.050 112 K CA 1.408 57.685 56.287 -0.016 0.000 0.935 112 K CB -0.376 32.099 32.500 -0.043 0.000 0.715 112 K HN 0.469 nan 8.250 nan 0.000 0.439 113 A N 1.461 124.273 122.820 -0.014 0.000 1.898 113 A HA -0.122 4.198 4.320 0.000 0.000 0.216 113 A C 2.106 179.737 177.584 0.078 0.000 1.181 113 A CA 1.210 53.246 52.037 -0.002 0.000 0.620 113 A CB -0.555 18.416 19.000 -0.050 0.000 0.819 113 A HN 0.166 nan 8.150 nan 0.000 0.442 114 I N -0.531 120.098 120.570 0.099 0.000 2.286 114 I HA -0.248 3.922 4.170 0.000 0.000 0.248 114 I C 2.508 178.737 176.117 0.186 0.000 1.115 114 I CA 1.711 63.144 61.300 0.222 0.000 1.392 114 I CB -0.198 37.908 38.000 0.177 0.000 1.065 114 I HN 0.372 nan 8.210 nan 0.000 0.418 115 K N 1.166 121.622 120.400 0.093 0.000 2.057 115 K HA -0.260 4.060 4.320 0.000 0.000 0.207 115 K C 2.126 178.762 176.600 0.059 0.000 1.049 115 K CA 1.755 58.073 56.287 0.053 0.000 0.931 115 K CB -0.073 32.441 32.500 0.023 0.000 0.714 115 K HN 0.302 nan 8.250 nan 0.000 0.440 116 E N -0.390 119.855 120.200 0.075 0.000 2.051 116 E HA -0.230 4.120 4.350 0.000 0.000 0.192 116 E C 1.809 178.493 176.600 0.139 0.000 0.991 116 E CA 1.282 57.727 56.400 0.074 0.000 0.799 116 E CB -0.290 29.442 29.700 0.055 0.000 0.748 116 E HN 0.459 nan 8.360 nan 0.000 0.449 117 W N 0.839 122.121 121.300 -0.031 0.000 2.335 117 W HA -0.122 4.538 4.660 0.000 0.000 0.311 117 W C 1.573 178.077 176.519 -0.024 0.000 1.213 117 W CA 2.866 60.195 57.345 -0.027 0.000 1.274 117 W CB -0.635 28.811 29.460 -0.023 0.000 1.148 117 W HN 0.358 nan 8.180 nan 0.000 0.498 118 G N -0.326 108.434 108.800 -0.067 0.000 2.159 118 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 118 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 118 G C 0.282 174.924 174.900 -0.429 0.000 0.977 118 G CA 0.469 45.444 45.100 -0.208 0.000 0.652 118 G HN 0.392 nan 8.290 nan 0.000 0.531 119 Q N 0.090 119.359 119.800 -0.884 0.000 2.204 119 Q HA 0.563 4.903 4.340 0.000 0.000 0.254 119 Q C -2.455 173.148 176.000 -0.662 0.000 0.981 119 Q CA -2.153 53.036 55.803 -1.024 0.000 0.897 119 Q CB 0.618 28.250 28.738 -1.844 0.000 1.273 119 Q HN 0.191 nan 8.270 nan 0.000 0.464 120 P HA -0.006 nan 4.420 nan 0.000 0.265 120 P C 0.411 177.708 177.300 -0.005 0.000 1.193 120 P CA 0.125 63.137 63.100 -0.148 0.000 0.765 120 P CB 0.443 32.087 31.700 -0.093 0.000 0.823 121 K N 1.127 121.569 120.400 0.070 0.000 2.283 121 K HA -0.107 4.213 4.320 0.000 0.000 0.202 121 K C 1.363 178.031 176.600 0.112 0.000 1.048 121 K CA 1.605 57.987 56.287 0.158 0.000 0.948 121 K CB -0.551 32.003 32.500 0.089 0.000 0.742 121 K HN 0.392 nan 8.250 nan 0.000 0.458 122 S N 0.783 116.519 115.700 0.059 0.000 2.507 122 S HA -0.003 4.468 4.470 0.000 0.000 0.235 122 S C 1.484 176.144 174.600 0.099 0.000 0.988 122 S CA 0.394 58.619 58.200 0.042 0.000 0.944 122 S CB -0.018 63.200 63.200 0.030 0.000 0.762 122 S HN 0.222 nan 8.310 nan 0.000 0.526 123 K N 0.749 121.248 120.400 0.165 0.000 2.404 123 K HA 0.340 4.660 4.320 0.000 0.000 0.194 123 K C 0.125 176.895 176.600 0.283 0.000 1.023 123 K CA -0.072 56.353 56.287 0.230 0.000 1.094 123 K CB -0.058 32.592 32.500 0.250 0.000 0.841 123 K HN 0.510 nan 8.250 nan 0.000 0.523 124 I N 2.442 123.151 120.570 0.230 0.000 2.436 124 I HA -0.068 4.102 4.170 0.000 0.000 0.289 124 I C 1.556 177.726 176.117 0.090 0.000 1.083 124 I CA 0.160 61.532 61.300 0.119 0.000 1.372 124 I CB 1.044 39.078 38.000 0.056 0.000 1.408 124 I HN 0.090 nan 8.210 nan 0.000 0.516 125 T N 1.059 115.690 114.554 0.130 0.000 3.015 125 T HA 0.156 4.506 4.350 0.000 0.000 0.250 125 T C 0.406 175.066 174.700 -0.067 0.000 1.057 125 T CA 0.282 62.437 62.100 0.092 0.000 1.066 125 T CB 0.002 68.992 68.868 0.203 0.000 0.959 125 T HN 0.513 nan 8.240 nan 0.000 0.488 126 H N -0.147 118.958 119.070 0.058 0.000 2.851 126 H HA 0.750 5.307 4.556 0.000 0.000 0.372 126 H C -1.610 173.753 175.328 0.058 0.000 1.158 126 H CA -1.039 55.074 56.048 0.107 0.000 1.159 126 H CB 1.997 31.816 29.762 0.095 0.000 1.757 126 H HN 0.146 nan 8.280 nan 0.000 0.546 127 L N 2.967 124.324 121.223 0.224 0.000 2.406 127 L HA 0.567 4.907 4.340 0.000 0.000 0.272 127 L C -1.647 175.335 176.870 0.185 0.000 0.980 127 L CA -0.275 54.636 54.840 0.120 0.000 0.831 127 L CB 0.944 43.029 42.059 0.044 0.000 1.253 127 L HN 0.637 nan 8.230 nan 0.000 0.406 128 I N 5.775 126.401 120.570 0.093 0.000 2.362 128 I HA 0.525 4.695 4.170 0.000 0.000 0.289 128 I C -0.803 175.314 176.117 0.001 0.000 0.994 128 I CA -0.822 60.523 61.300 0.074 0.000 1.158 128 I CB 1.857 39.852 38.000 -0.008 0.000 1.315 128 I HN 0.280 nan 8.210 nan 0.000 0.451 129 V N 5.702 125.601 119.914 -0.025 0.000 2.495 129 V HA 0.396 4.516 4.120 0.000 0.000 0.298 129 V C -0.619 175.404 176.094 -0.118 0.000 1.031 129 V CA -0.574 61.679 62.300 -0.077 0.000 0.871 129 V CB 1.918 33.678 31.823 -0.103 0.000 0.988 129 V HN 0.886 nan 8.190 nan 0.000 0.432 130 C N 4.284 123.526 119.300 -0.096 0.000 2.431 130 C HA 0.886 5.346 4.460 0.000 0.000 0.321 130 C C -0.163 174.785 174.990 -0.071 0.000 1.202 130 C CA 0.076 59.036 59.018 -0.097 0.000 1.398 130 C CB 0.852 28.550 27.740 -0.070 0.000 2.047 130 C HN 1.061 nan 8.230 nan 0.000 0.465 131 T N 2.674 117.194 114.554 -0.057 0.000 2.889 131 T HA 0.519 4.869 4.350 0.000 0.000 0.315 131 T C 0.295 175.024 174.700 0.048 0.000 1.291 131 T CA -0.128 61.977 62.100 0.008 0.000 1.028 131 T CB 1.682 70.578 68.868 0.047 0.000 1.235 131 T HN 0.664 nan 8.240 nan 0.000 0.491 132 T N 1.958 116.523 114.554 0.018 0.000 3.085 132 T HA 0.242 4.592 4.350 0.000 0.000 0.264 132 T C 0.225 174.928 174.700 0.005 0.000 1.019 132 T CA -0.178 61.923 62.100 0.002 0.000 0.910 132 T CB 0.026 68.859 68.868 -0.057 0.000 1.059 132 T HN 0.635 nan 8.240 nan 0.000 0.542 133 S N 1.329 117.046 115.700 0.029 0.000 2.577 133 S HA 0.691 5.161 4.470 0.000 0.000 0.294 133 S C 0.427 175.040 174.600 0.021 0.000 1.161 133 S CA -0.657 57.546 58.200 0.004 0.000 1.143 133 S CB 0.928 64.121 63.200 -0.011 0.000 0.991 133 S HN 0.652 nan 8.310 nan 0.000 0.475 134 G N 1.096 109.885 108.800 -0.017 0.000 2.733 134 G HA2 0.195 4.156 3.960 0.000 0.000 0.686 134 G HA3 0.195 4.156 3.960 0.000 0.000 0.686 134 G C -0.632 174.161 174.900 -0.178 0.000 1.373 134 G CA -0.461 44.600 45.100 -0.065 0.000 0.838 134 G HN 2.102 nan 8.290 nan 0.000 0.588 135 V N -2.155 117.548 119.914 -0.352 0.000 3.049 135 V HA 0.993 5.113 4.120 0.000 0.000 0.309 135 V C -0.597 175.240 176.094 -0.428 0.000 1.148 135 V CA -0.047 61.734 62.300 -0.865 0.000 0.990 135 V CB 2.196 33.487 31.823 -0.886 0.000 1.039 135 V HN 1.604 nan 8.190 nan 0.000 0.430 136 D N 1.738 121.934 120.400 -0.341 0.000 2.653 136 D HA 0.645 5.285 4.640 0.000 0.000 0.258 136 D C -1.305 174.998 176.300 0.004 0.000 1.252 136 D CA -0.432 53.514 54.000 -0.091 0.000 0.777 136 D CB 2.188 42.987 40.800 -0.001 0.000 1.339 136 D HN 0.841 nan 8.370 nan 0.000 0.422 137 M N 1.526 121.119 119.600 -0.012 0.000 2.464 137 M HA 0.494 4.974 4.480 0.000 0.000 0.308 137 M C -2.141 174.121 176.300 -0.064 0.000 1.127 137 M CA -1.641 53.650 55.300 -0.014 0.000 0.913 137 M CB 1.819 34.404 32.600 -0.025 0.000 1.689 137 M HN 0.278 nan 8.290 nan 0.000 0.445 138 P HA -0.067 nan 4.420 nan 0.000 0.269 138 P C -0.038 177.290 177.300 0.046 0.000 1.153 138 P CA 0.175 63.190 63.100 -0.142 0.000 0.754 138 P CB 0.124 31.496 31.700 -0.547 0.000 0.758 139 G N 0.685 109.568 108.800 0.138 0.000 2.535 139 G HA2 0.391 4.352 3.960 0.000 0.000 0.282 139 G HA3 0.391 4.352 3.960 0.000 0.000 0.282 139 G C 1.040 176.056 174.900 0.194 0.000 1.350 139 G CA -0.194 45.052 45.100 0.243 0.000 1.039 139 G HN 0.578 nan 8.290 nan 0.000 0.509 140 A N -0.467 122.443 122.820 0.150 0.000 2.070 140 A HA -0.052 4.269 4.320 0.000 0.000 0.220 140 A C 1.986 179.581 177.584 0.018 0.000 1.159 140 A CA 2.138 54.217 52.037 0.070 0.000 0.656 140 A CB -0.487 18.531 19.000 0.030 0.000 0.800 140 A HN 0.705 nan 8.150 nan 0.000 0.453 141 D N -1.224 119.173 120.400 -0.006 0.000 2.117 141 D HA -0.248 4.392 4.640 0.000 0.000 0.198 141 D C 1.828 178.149 176.300 0.035 0.000 0.982 141 D CA 1.570 55.565 54.000 -0.008 0.000 0.828 141 D CB -0.853 39.930 40.800 -0.028 0.000 0.967 141 D HN 0.560 nan 8.370 nan 0.000 0.464 142 Y N 1.536 121.819 120.300 -0.029 0.000 2.181 142 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 142 Y C 2.482 178.373 175.900 -0.016 0.000 1.146 142 Y CA 1.898 59.986 58.100 -0.021 0.000 1.164 142 Y CB -0.137 38.318 38.460 -0.008 0.000 0.982 142 Y HN -0.160 nan 8.280 nan 0.000 0.515 143 Q N 0.401 120.234 119.800 0.055 0.000 2.084 143 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 143 Q C 2.440 178.373 176.000 -0.113 0.000 0.978 143 Q CA 1.736 57.514 55.803 -0.042 0.000 0.844 143 Q CB -0.649 28.126 28.738 0.062 0.000 0.898 143 Q HN 0.563 nan 8.270 nan 0.000 0.426 144 L N 0.292 121.470 121.223 -0.074 0.000 2.141 144 L HA -0.135 4.205 4.340 0.000 0.000 0.209 144 L C 2.382 179.186 176.870 -0.110 0.000 1.094 144 L CA 1.114 55.909 54.840 -0.075 0.000 0.763 144 L CB -0.521 41.509 42.059 -0.049 0.000 0.908 144 L HN 0.193 nan 8.230 nan 0.000 0.437 145 T N -0.479 113.986 114.554 -0.149 0.000 2.684 145 T HA -0.275 4.075 4.350 0.000 0.000 0.267 145 T C 1.900 176.473 174.700 -0.212 0.000 1.036 145 T CA 1.717 63.711 62.100 -0.176 0.000 1.148 145 T CB -0.092 68.659 68.868 -0.196 0.000 0.863 145 T HN 0.272 nan 8.240 nan 0.000 0.436 146 K N 0.704 120.917 120.400 -0.311 0.000 2.001 146 K HA 0.003 4.323 4.320 0.000 0.000 0.208 146 K C 2.301 178.810 176.600 -0.151 0.000 1.048 146 K CA 1.124 57.249 56.287 -0.269 0.000 0.932 146 K CB -0.327 31.955 32.500 -0.363 0.000 0.715 146 K HN 0.263 nan 8.250 nan 0.000 0.437 147 L N 0.942 122.093 121.223 -0.121 0.000 2.083 147 L HA -0.169 4.171 4.340 0.000 0.000 0.209 147 L C 2.231 179.066 176.870 -0.058 0.000 1.083 147 L CA 0.987 55.784 54.840 -0.071 0.000 0.752 147 L CB -0.224 41.804 42.059 -0.051 0.000 0.899 147 L HN 0.256 nan 8.230 nan 0.000 0.433 148 L N -0.756 120.428 121.223 -0.064 0.000 2.509 148 L HA 0.159 4.499 4.340 0.000 0.000 0.222 148 L C 1.321 178.162 176.870 -0.049 0.000 1.123 148 L CA 0.423 55.235 54.840 -0.046 0.000 0.856 148 L CB -0.327 41.707 42.059 -0.042 0.000 0.985 148 L HN 0.440 nan 8.230 nan 0.000 0.456 149 G N 1.198 109.955 108.800 -0.070 0.000 2.246 149 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 149 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 149 G C 0.177 175.029 174.900 -0.079 0.000 1.055 149 G CA -0.113 44.944 45.100 -0.071 0.000 0.851 149 G HN 0.207 nan 8.290 nan 0.000 0.500 150 L N -0.416 120.749 121.223 -0.097 0.000 2.472 150 L HA 0.402 4.742 4.340 0.000 0.000 0.260 150 L C 1.541 178.301 176.870 -0.183 0.000 1.209 150 L CA -0.934 53.838 54.840 -0.114 0.000 0.817 150 L CB 0.239 42.234 42.059 -0.106 0.000 1.106 150 L HN 0.123 nan 8.230 nan 0.000 0.479 151 R N 1.841 122.176 120.500 -0.276 0.000 2.679 151 R HA 0.047 4.387 4.340 0.000 0.000 0.268 151 R C -1.516 174.505 176.300 -0.464 0.000 1.044 151 R CA -1.302 54.490 56.100 -0.513 0.000 1.105 151 R CB 0.018 29.693 30.300 -1.042 0.000 0.989 151 R HN 0.396 nan 8.270 nan 0.000 0.447 152 P HA -0.080 nan 4.420 nan 0.000 0.229 152 P C 0.426 177.671 177.300 -0.091 0.000 1.160 152 P CA 1.224 64.227 63.100 -0.161 0.000 0.777 152 P CB -0.044 31.634 31.700 -0.037 0.000 0.814 153 Y N -2.101 118.187 120.300 -0.020 0.000 2.532 153 Y HA 0.410 4.960 4.550 0.000 0.000 0.283 153 Y C 0.715 176.582 175.900 -0.055 0.000 1.181 153 Y CA -1.525 56.556 58.100 -0.033 0.000 1.256 153 Y CB -1.217 37.227 38.460 -0.027 0.000 1.112 153 Y HN -0.330 nan 8.280 nan 0.000 0.521 154 V N 2.702 122.537 119.914 -0.132 0.000 2.763 154 V HA 0.012 4.132 4.120 0.000 0.000 0.306 154 V C 0.110 176.164 176.094 -0.067 0.000 1.059 154 V CA -0.467 61.780 62.300 -0.088 0.000 1.138 154 V CB 0.566 32.327 31.823 -0.103 0.000 0.940 154 V HN 0.459 nan 8.190 nan 0.000 0.489 155 K N 6.942 127.270 120.400 -0.119 0.000 2.262 155 K HA 0.441 4.761 4.320 0.000 0.000 0.282 155 K C -0.327 176.236 176.600 -0.062 0.000 1.066 155 K CA -0.170 56.035 56.287 -0.136 0.000 0.901 155 K CB 0.849 33.209 32.500 -0.233 0.000 1.089 155 K HN 0.632 nan 8.250 nan 0.000 0.476 156 R N 2.240 122.609 120.500 -0.218 0.000 2.540 156 R HA 0.353 4.693 4.340 0.000 0.000 0.287 156 R C -0.996 174.988 176.300 -0.526 0.000 0.980 156 R CA -0.738 55.252 56.100 -0.184 0.000 0.966 156 R CB 1.006 31.245 30.300 -0.103 0.000 1.106 156 R HN 0.455 nan 8.270 nan 0.000 0.480 157 Y N 1.761 122.056 120.300 -0.009 0.000 2.402 157 Y HA 0.266 4.816 4.550 0.000 0.000 0.325 157 Y C -0.387 175.474 175.900 -0.065 0.000 1.009 157 Y CA -0.828 57.261 58.100 -0.019 0.000 1.278 157 Y CB 1.606 40.062 38.460 -0.006 0.000 1.105 157 Y HN 0.370 nan 8.280 nan 0.000 0.476 158 M N 5.256 124.838 119.600 -0.030 0.000 2.069 158 M HA 0.460 4.940 4.480 0.000 0.000 0.349 158 M C -1.500 174.699 176.300 -0.170 0.000 1.194 158 M CA -0.514 54.691 55.300 -0.159 0.000 1.081 158 M CB 0.330 32.817 32.600 -0.188 0.000 1.500 158 M HN 0.363 nan 8.290 nan 0.000 0.438 159 M N 5.870 125.360 119.600 -0.183 0.000 2.206 159 M HA 0.285 4.765 4.480 0.000 0.000 0.353 159 M C -1.401 174.820 176.300 -0.132 0.000 1.242 159 M CA -0.191 55.053 55.300 -0.094 0.000 1.179 159 M CB -0.715 31.858 32.600 -0.045 0.000 1.374 159 M HN 0.468 nan 8.290 nan 0.000 0.427 160 Y N 1.883 122.186 120.300 0.004 0.000 2.419 160 Y HA 0.294 4.844 4.550 0.000 0.000 0.328 160 Y C 0.941 176.831 175.900 -0.017 0.000 1.162 160 Y CA -0.195 57.900 58.100 -0.008 0.000 1.174 160 Y CB 1.134 39.593 38.460 -0.001 0.000 1.228 160 Y HN 0.572 nan 8.280 nan 0.000 0.473 161 Q N 1.441 121.355 119.800 0.189 0.000 2.451 161 Q HA -0.261 4.079 4.340 0.000 0.000 0.305 161 Q C 0.614 176.625 176.000 0.018 0.000 1.345 161 Q CA 0.527 56.373 55.803 0.072 0.000 0.854 161 Q CB -0.800 27.977 28.738 0.065 0.000 1.162 161 Q HN 0.837 nan 8.270 nan 0.000 0.440 162 Q N -0.784 118.987 119.800 -0.048 0.000 2.089 162 Q HA 0.205 4.545 4.340 0.000 0.000 0.195 162 Q C 1.256 177.013 176.000 -0.405 0.000 0.963 162 Q CA 1.606 57.301 55.803 -0.180 0.000 0.834 162 Q CB 0.412 29.032 28.738 -0.196 0.000 0.906 162 Q HN 0.673 nan 8.270 nan 0.000 0.452 166 A N 1.412 124.018 122.820 -0.357 0.000 2.235 166 A HA 0.431 4.751 4.320 0.000 0.000 0.208 166 A C 2.205 179.745 177.584 -0.073 0.000 1.172 166 A CA 1.211 53.136 52.037 -0.186 0.000 0.786 166 A CB -1.326 17.486 19.000 -0.314 0.000 0.804 166 A HN 0.610 nan 8.150 nan 0.000 0.479 167 G N 0.041 108.802 108.800 -0.065 0.000 2.418 167 G HA2 0.004 3.964 3.960 0.000 0.000 0.217 167 G HA3 0.004 3.964 3.960 0.000 0.000 0.217 167 G C 1.456 176.344 174.900 -0.021 0.000 1.158 167 G CA 1.109 46.193 45.100 -0.027 0.000 0.771 167 G HN 0.596 nan 8.290 nan 0.000 0.545 168 G N 0.233 109.031 108.800 -0.003 0.000 2.402 168 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 168 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 168 G C 1.848 176.746 174.900 -0.003 0.000 1.162 168 G CA 1.687 46.779 45.100 -0.013 0.000 0.777 168 G HN 0.373 nan 8.290 nan 0.000 0.539 169 T N 1.329 115.918 114.554 0.059 0.000 2.684 169 T HA -0.173 4.177 4.350 0.000 0.000 0.267 169 T C 2.681 177.371 174.700 -0.016 0.000 1.036 169 T CA 1.966 64.099 62.100 0.055 0.000 1.148 169 T CB -0.533 68.418 68.868 0.137 0.000 0.863 169 T HN 0.338 nan 8.240 nan 0.000 0.436 170 V N 0.133 120.028 119.914 -0.031 0.000 2.626 170 V HA 0.012 4.132 4.120 0.000 0.000 0.252 170 V C 2.269 178.314 176.094 -0.082 0.000 1.067 170 V CA 1.245 63.509 62.300 -0.060 0.000 1.081 170 V CB -1.164 30.624 31.823 -0.057 0.000 0.686 170 V HN 0.402 nan 8.190 nan 0.000 0.468 171 L N 0.054 121.232 121.223 -0.074 0.000 2.056 171 L HA -0.064 4.276 4.340 0.000 0.000 0.207 171 L C 2.992 179.799 176.870 -0.104 0.000 1.078 171 L CA 2.172 56.960 54.840 -0.087 0.000 0.749 171 L CB -0.588 41.423 42.059 -0.080 0.000 0.901 171 L HN 0.309 nan 8.230 nan 0.000 0.433 172 R N 0.306 120.743 120.500 -0.104 0.000 2.091 172 R HA -0.228 4.112 4.340 0.000 0.000 0.238 172 R C 2.313 178.531 176.300 -0.136 0.000 1.136 172 R CA 1.637 57.660 56.100 -0.128 0.000 0.959 172 R CB -0.285 29.939 30.300 -0.126 0.000 0.856 172 R HN 0.195 nan 8.270 nan 0.000 0.437 173 L N 0.652 121.795 121.223 -0.132 0.000 2.027 173 L HA 0.017 4.357 4.340 0.000 0.000 0.206 173 L C 2.314 179.046 176.870 -0.229 0.000 1.074 173 L CA 2.192 56.926 54.840 -0.178 0.000 0.745 173 L CB -0.869 41.086 42.059 -0.174 0.000 0.898 173 L HN 0.259 nan 8.230 nan 0.000 0.433 174 A N -0.451 122.246 122.820 -0.206 0.000 1.940 174 A HA -0.294 4.026 4.320 0.000 0.000 0.219 174 A C 2.446 179.913 177.584 -0.196 0.000 1.176 174 A CA 2.057 53.963 52.037 -0.219 0.000 0.631 174 A CB -0.707 18.192 19.000 -0.168 0.000 0.814 174 A HN 0.555 nan 8.150 nan 0.000 0.446 175 K N -0.494 119.814 120.400 -0.153 0.000 2.044 175 K HA -0.240 4.081 4.320 0.000 0.000 0.210 175 K C 1.341 177.858 176.600 -0.139 0.000 1.049 175 K CA 1.941 58.152 56.287 -0.126 0.000 0.927 175 K CB -0.249 32.186 32.500 -0.108 0.000 0.713 175 K HN 0.392 nan 8.250 nan 0.000 0.443 176 D N 0.671 120.978 120.400 -0.155 0.000 2.144 176 D HA -0.112 4.528 4.640 0.000 0.000 0.200 176 D C 2.038 178.233 176.300 -0.174 0.000 0.978 176 D CA 0.878 54.793 54.000 -0.142 0.000 0.833 176 D CB -0.072 40.651 40.800 -0.129 0.000 0.961 176 D HN 0.251 nan 8.370 nan 0.000 0.470 177 L N 0.662 121.727 121.223 -0.264 0.000 2.017 177 L HA -0.140 4.200 4.340 0.000 0.000 0.208 177 L C 2.580 179.233 176.870 -0.361 0.000 1.073 177 L CA 1.266 55.872 54.840 -0.389 0.000 0.745 177 L CB -0.514 41.182 42.059 -0.604 0.000 0.894 177 L HN -0.027 nan 8.230 nan 0.000 0.432 178 A N -0.070 122.581 122.820 -0.281 0.000 1.898 178 A HA -0.201 4.119 4.320 0.000 0.000 0.216 178 A C 2.156 179.671 177.584 -0.114 0.000 1.181 178 A CA 1.612 53.536 52.037 -0.188 0.000 0.620 178 A CB -0.424 18.488 19.000 -0.147 0.000 0.819 178 A HN 0.446 nan 8.150 nan 0.000 0.442 179 E N -0.861 119.279 120.200 -0.099 0.000 2.208 179 E HA -0.126 4.224 4.350 0.000 0.000 0.193 179 E C 1.428 178.001 176.600 -0.044 0.000 0.988 179 E CA 0.875 57.241 56.400 -0.057 0.000 0.828 179 E CB -0.093 29.577 29.700 -0.050 0.000 0.763 179 E HN 0.601 nan 8.360 nan 0.000 0.478 180 N N 0.444 119.110 118.700 -0.057 0.000 2.412 180 N HA -0.010 4.730 4.740 0.000 0.000 0.184 180 N C -0.741 174.765 175.510 -0.008 0.000 1.101 180 N CA 0.243 53.276 53.050 -0.029 0.000 0.881 180 N CB 0.477 38.947 38.487 -0.028 0.000 0.969 180 N HN -0.047 nan 8.380 nan 0.000 0.459 181 N N 0.793 119.485 118.700 -0.013 0.000 2.540 181 N HA 0.043 4.783 4.740 0.000 0.000 0.275 181 N C -1.346 174.185 175.510 0.035 0.000 1.053 181 N CA -0.406 52.662 53.050 0.030 0.000 0.876 181 N CB 1.776 40.306 38.487 0.071 0.000 1.284 181 N HN 0.127 nan 8.380 nan 0.000 0.518 182 K N 0.616 121.040 120.400 0.040 0.000 2.472 182 K HA 0.116 4.436 4.320 0.000 0.000 0.280 182 K C 1.065 177.700 176.600 0.059 0.000 1.028 182 K CA 1.154 57.465 56.287 0.040 0.000 1.045 182 K CB 0.115 32.636 32.500 0.035 0.000 0.902 182 K HN 0.753 nan 8.250 nan 0.000 0.478 183 G N 2.119 110.955 108.800 0.060 0.000 2.205 183 G HA2 -0.324 3.636 3.960 0.000 0.000 0.261 183 G HA3 -0.324 3.636 3.960 0.000 0.000 0.261 183 G C 0.174 175.138 174.900 0.107 0.000 0.980 183 G CA 0.152 45.302 45.100 0.083 0.000 0.632 183 G HN 0.950 nan 8.290 nan 0.000 0.533 184 A N 0.444 123.321 122.820 0.094 0.000 2.511 184 A HA 0.623 4.943 4.320 0.000 0.000 0.242 184 A C 0.656 178.280 177.584 0.066 0.000 1.069 184 A CA 0.440 52.551 52.037 0.124 0.000 0.763 184 A CB 0.270 19.291 19.000 0.034 0.000 1.001 184 A HN 0.396 nan 8.150 nan 0.000 0.498 185 R N 2.049 122.605 120.500 0.094 0.000 2.483 185 R HA 0.413 4.753 4.340 0.000 0.000 0.303 185 R C -1.592 174.671 176.300 -0.062 0.000 0.987 185 R CA -0.522 55.557 56.100 -0.035 0.000 0.881 185 R CB 1.502 31.800 30.300 -0.004 0.000 1.177 185 R HN 0.451 nan 8.270 nan 0.000 0.451 186 V N 4.613 124.439 119.914 -0.146 0.000 2.370 186 V HA 0.290 4.410 4.120 0.000 0.000 0.279 186 V C 0.039 176.031 176.094 -0.171 0.000 1.029 186 V CA -0.934 61.303 62.300 -0.106 0.000 0.870 186 V CB 1.532 33.263 31.823 -0.153 0.000 0.984 186 V HN 0.472 nan 8.190 nan 0.000 0.451 187 L N 7.390 128.542 121.223 -0.118 0.000 2.265 187 L HA 0.581 4.921 4.340 0.000 0.000 0.288 187 L C -0.315 176.504 176.870 -0.086 0.000 1.058 187 L CA 0.391 55.151 54.840 -0.134 0.000 0.809 187 L CB 1.312 43.310 42.059 -0.101 0.000 1.179 187 L HN 0.442 nan 8.230 nan 0.000 0.429 188 V N 6.083 125.938 119.914 -0.099 0.000 2.417 188 V HA 0.559 4.679 4.120 0.000 0.000 0.291 188 V C -0.491 175.563 176.094 -0.067 0.000 1.024 188 V CA -0.619 61.635 62.300 -0.076 0.000 0.861 188 V CB 1.759 33.530 31.823 -0.087 0.000 0.985 188 V HN 0.531 nan 8.190 nan 0.000 0.436 189 V N 3.890 123.773 119.914 -0.052 0.000 2.482 189 V HA 0.349 4.469 4.120 0.000 0.000 0.295 189 V C -0.347 175.726 176.094 -0.036 0.000 1.026 189 V CA -0.449 61.825 62.300 -0.045 0.000 0.856 189 V CB 1.696 33.494 31.823 -0.042 0.000 1.001 189 V HN 0.954 nan 8.190 nan 0.000 0.424 190 C N 3.553 122.842 119.300 -0.020 0.000 2.295 190 C HA 0.751 5.211 4.460 0.000 0.000 0.331 190 C C 0.641 175.644 174.990 0.021 0.000 1.280 190 C CA -0.264 58.751 59.018 -0.004 0.000 1.746 190 C CB 0.713 28.461 27.740 0.013 0.000 2.328 190 C HN 0.870 nan 8.230 nan 0.000 0.521 191 S N 3.176 118.884 115.700 0.014 0.000 2.736 191 S HA 0.495 4.965 4.470 0.000 0.000 0.285 191 S C -1.256 173.360 174.600 0.027 0.000 1.163 191 S CA -0.351 57.867 58.200 0.029 0.000 1.025 191 S CB 0.459 63.667 63.200 0.013 0.000 1.030 191 S HN 0.762 nan 8.310 nan 0.000 0.486 192 E N 3.002 123.227 120.200 0.042 0.000 2.224 192 E HA 0.514 4.864 4.350 0.000 0.000 0.265 192 E C -1.239 175.388 176.600 0.044 0.000 0.878 192 E CA -0.637 55.785 56.400 0.037 0.000 0.759 192 E CB 2.115 31.845 29.700 0.050 0.000 1.164 192 E HN 0.420 nan 8.360 nan 0.000 0.414 193 V N 1.825 121.754 119.914 0.026 0.000 2.638 193 V HA 0.215 4.335 4.120 0.000 0.000 0.306 193 V C 1.023 177.140 176.094 0.038 0.000 1.052 193 V CA -0.665 61.654 62.300 0.031 0.000 0.885 193 V CB 1.906 33.702 31.823 -0.044 0.000 0.999 193 V HN 0.833 nan 8.190 nan 0.000 0.424 194 T N 0.107 114.716 114.554 0.092 0.000 3.169 194 T HA 0.104 4.454 4.350 0.000 0.000 0.250 194 T C 1.558 176.342 174.700 0.139 0.000 1.111 194 T CA 0.658 62.820 62.100 0.103 0.000 1.010 194 T CB 0.253 69.220 68.868 0.165 0.000 0.984 194 T HN 0.760 nan 8.240 nan 0.000 0.537 195 A N 1.284 124.175 122.820 0.118 0.000 2.019 195 A HA 0.085 4.405 4.320 0.000 0.000 0.219 195 A C 2.267 179.910 177.584 0.098 0.000 1.164 195 A CA 1.259 53.376 52.037 0.132 0.000 0.644 195 A CB -0.716 18.343 19.000 0.098 0.000 0.805 195 A HN 0.503 nan 8.150 nan 0.000 0.449 196 V N -0.109 119.831 119.914 0.043 0.000 3.406 196 V HA -0.071 4.049 4.120 0.000 0.000 0.263 196 V C 2.350 178.453 176.094 0.015 0.000 1.172 196 V CA 1.856 64.168 62.300 0.019 0.000 1.140 196 V CB -0.756 31.058 31.823 -0.016 0.000 0.784 196 V HN 0.797 nan 8.190 nan 0.000 0.467 197 T N -3.428 111.138 114.554 0.021 0.000 2.990 197 T HA 0.198 4.548 4.350 0.000 0.000 0.249 197 T C 0.511 175.242 174.700 0.053 0.000 1.039 197 T CA -0.264 61.820 62.100 -0.027 0.000 1.036 197 T CB -0.259 68.505 68.868 -0.173 0.000 0.994 197 T HN 0.183 nan 8.240 nan 0.000 0.489 198 F N 4.778 124.742 119.950 0.025 0.000 2.608 198 F HA 0.379 4.906 4.527 0.000 0.000 0.380 198 F C 0.624 176.470 175.800 0.078 0.000 1.083 198 F CA -0.477 57.579 58.000 0.095 0.000 1.266 198 F CB 0.438 39.526 39.000 0.146 0.000 1.076 198 F HN 0.347 nan 8.300 nan 0.000 0.574 199 R N 3.940 124.175 120.500 -0.441 0.000 2.728 199 R HA 0.636 4.976 4.340 0.000 0.000 0.274 199 R C -0.667 175.460 176.300 -0.289 0.000 1.030 199 R CA -0.883 55.097 56.100 -0.201 0.000 0.876 199 R CB 0.392 30.617 30.300 -0.126 0.000 1.259 199 R HN 0.788 nan 8.270 nan 0.000 0.468 200 G N 0.715 109.432 108.800 -0.138 0.000 2.651 200 G HA2 0.471 4.431 3.960 0.000 0.000 0.260 200 G HA3 0.471 4.431 3.960 0.000 0.000 0.260 200 G C -2.288 172.583 174.900 -0.049 0.000 1.216 200 G CA -1.180 43.784 45.100 -0.227 0.000 0.913 200 G HN 0.520 nan 8.290 nan 0.000 0.535 201 P HA 0.359 nan 4.420 nan 0.000 0.284 201 P C -0.919 176.277 177.300 -0.172 0.000 1.258 201 P CA -0.411 62.587 63.100 -0.169 0.000 0.824 201 P CB 2.026 33.497 31.700 -0.381 0.000 1.038 202 S N 0.658 116.235 115.700 -0.205 0.000 2.619 202 S HA 0.296 4.766 4.470 0.000 0.000 0.280 202 S C 0.501 175.017 174.600 -0.140 0.000 1.150 202 S CA -0.606 57.435 58.200 -0.265 0.000 0.978 202 S CB 0.499 63.291 63.200 -0.680 0.000 1.041 202 S HN 0.456 nan 8.310 nan 0.000 0.485 203 D N 2.946 123.292 120.400 -0.090 0.000 2.371 203 D HA -0.068 4.572 4.640 0.000 0.000 0.221 203 D C 1.395 177.624 176.300 -0.118 0.000 0.986 203 D CA 1.256 55.221 54.000 -0.058 0.000 0.899 203 D CB -0.401 40.385 40.800 -0.023 0.000 0.902 203 D HN 0.541 nan 8.370 nan 0.000 0.530 204 T N -3.970 110.441 114.554 -0.238 0.000 3.069 204 T HA 0.117 4.467 4.350 0.000 0.000 0.252 204 T C 0.076 174.353 174.700 -0.705 0.000 1.053 204 T CA -0.219 61.632 62.100 -0.415 0.000 0.964 204 T CB -0.498 68.096 68.868 -0.456 0.000 1.005 204 T HN 0.225 nan 8.240 nan 0.000 0.532 205 H N 0.623 119.625 119.070 -0.114 0.000 2.386 205 H HA 0.487 5.043 4.556 0.000 0.000 0.232 205 H C 0.849 176.179 175.328 0.003 0.000 1.416 205 H CA -0.468 55.544 56.048 -0.060 0.000 1.285 205 H CB 0.245 29.911 29.762 -0.160 0.000 1.625 205 H HN 0.083 nan 8.280 nan 0.000 0.521 206 L N 0.405 121.672 121.223 0.073 0.000 2.275 206 L HA -0.132 4.208 4.340 0.000 0.000 0.215 206 L C 1.811 178.775 176.870 0.156 0.000 1.119 206 L CA 0.901 55.807 54.840 0.110 0.000 0.790 206 L CB -0.077 42.029 42.059 0.077 0.000 0.919 206 L HN 0.592 nan 8.230 nan 0.000 0.443 207 D N -1.105 119.385 120.400 0.150 0.000 2.117 207 D HA -0.212 4.428 4.640 0.000 0.000 0.198 207 D C 2.169 178.629 176.300 0.266 0.000 0.982 207 D CA 1.447 55.540 54.000 0.155 0.000 0.828 207 D CB -0.403 40.437 40.800 0.067 0.000 0.967 207 D HN 0.123 nan 8.370 nan 0.000 0.464 208 S N -0.510 115.346 115.700 0.261 0.000 2.382 208 S HA -0.102 4.368 4.470 0.000 0.000 0.228 208 S C 1.854 176.629 174.600 0.292 0.000 1.027 208 S CA 0.534 58.927 58.200 0.321 0.000 0.991 208 S CB -0.455 62.933 63.200 0.314 0.000 0.823 208 S HN 0.222 nan 8.310 nan 0.000 0.469 209 L N 2.463 123.832 121.223 0.244 0.000 2.083 209 L HA -0.018 4.322 4.340 0.000 0.000 0.209 209 L C 2.440 179.486 176.870 0.293 0.000 1.083 209 L CA 2.044 57.016 54.840 0.218 0.000 0.752 209 L CB -0.827 41.366 42.059 0.223 0.000 0.899 209 L HN 0.390 nan 8.230 nan 0.000 0.433 210 V N -2.551 117.544 119.914 0.302 0.000 2.407 210 V HA -0.099 4.021 4.120 0.000 0.000 0.248 210 V C 2.391 178.639 176.094 0.257 0.000 1.055 210 V CA 1.707 64.172 62.300 0.275 0.000 1.049 210 V CB -2.129 29.848 31.823 0.257 0.000 0.662 210 V HN 0.414 nan 8.190 nan 0.000 0.455 211 G N -0.204 108.773 108.800 0.296 0.000 2.469 211 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 211 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 211 G C 1.538 176.561 174.900 0.205 0.000 1.136 211 G CA 0.994 46.204 45.100 0.182 0.000 0.759 211 G HN 0.564 nan 8.290 nan 0.000 0.562 212 Q N 0.422 120.303 119.800 0.136 0.000 2.291 212 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 212 Q C 2.698 178.846 176.000 0.246 0.000 0.976 212 Q CA 1.236 57.084 55.803 0.076 0.000 0.875 212 Q CB -0.501 28.061 28.738 -0.294 0.000 0.927 212 Q HN 0.518 nan 8.270 nan 0.000 0.450 213 A N -0.201 122.775 122.820 0.259 0.000 2.072 213 A HA 0.086 4.406 4.320 0.000 0.000 0.216 213 A C 1.961 179.490 177.584 -0.091 0.000 1.156 213 A CA 0.456 52.510 52.037 0.029 0.000 0.701 213 A CB -0.016 18.896 19.000 -0.147 0.000 0.816 213 A HN 0.273 nan 8.150 nan 0.000 0.458 214 L N -2.554 118.612 121.223 -0.095 0.000 2.467 214 L HA 0.304 4.644 4.340 0.000 0.000 0.213 214 L C -0.077 176.578 176.870 -0.358 0.000 1.053 214 L CA -0.214 54.459 54.840 -0.279 0.000 0.847 214 L CB -0.080 41.716 42.059 -0.439 0.000 1.075 214 L HN 0.214 nan 8.230 nan 0.000 0.479 215 F N 0.868 120.758 119.950 -0.099 0.000 2.456 215 F HA 0.472 4.999 4.527 0.000 0.000 0.358 215 F C 0.953 176.720 175.800 -0.055 0.000 1.095 215 F CA -0.198 57.752 58.000 -0.083 0.000 1.216 215 F CB 0.913 39.843 39.000 -0.116 0.000 1.125 215 F HN -0.161 nan 8.300 nan 0.000 0.549 216 G N 1.786 110.655 108.800 0.115 0.000 2.730 216 G HA2 0.508 4.468 3.960 0.000 0.000 0.289 216 G HA3 0.508 4.468 3.960 0.000 0.000 0.289 216 G C -1.855 173.110 174.900 0.109 0.000 1.341 216 G CA -0.828 44.322 45.100 0.082 0.000 0.932 216 G HN 0.371 nan 8.290 nan 0.000 0.481 217 D N -0.805 119.671 120.400 0.125 0.000 2.193 217 D HA 0.695 5.335 4.640 0.000 0.000 0.249 217 D C 0.446 176.800 176.300 0.091 0.000 1.034 217 D CA 0.370 54.443 54.000 0.122 0.000 0.902 217 D CB 1.773 42.668 40.800 0.159 0.000 1.182 217 D HN 0.812 nan 8.370 nan 0.000 0.436 218 G N -1.028 107.812 108.800 0.066 0.000 2.377 218 G HA2 0.607 4.568 3.960 0.000 0.000 0.297 218 G HA3 0.607 4.568 3.960 0.000 0.000 0.297 218 G C -1.920 173.074 174.900 0.157 0.000 1.547 218 G CA -0.431 44.717 45.100 0.081 0.000 0.833 218 G HN 0.568 nan 8.290 nan 0.000 0.583 219 A N -0.711 122.256 122.820 0.245 0.000 2.435 219 A HA 1.085 5.405 4.320 0.000 0.000 0.304 219 A C -0.143 177.510 177.584 0.116 0.000 1.064 219 A CA 0.061 52.195 52.037 0.163 0.000 0.727 219 A CB 1.780 20.817 19.000 0.061 0.000 1.284 219 A HN 2.490 nan 8.150 nan 0.000 0.415 220 A N 0.353 123.194 122.820 0.036 0.000 2.449 220 A HA 0.925 5.246 4.320 0.000 0.000 0.302 220 A C -0.356 177.174 177.584 -0.090 0.000 1.048 220 A CA 0.059 52.016 52.037 -0.134 0.000 0.708 220 A CB 1.458 20.384 19.000 -0.124 0.000 1.274 220 A HN 2.466 nan 8.150 nan 0.000 0.410 221 A N 1.527 124.273 122.820 -0.123 0.000 2.435 221 A HA 0.856 5.176 4.320 0.000 0.000 0.304 221 A C -1.061 176.461 177.584 -0.103 0.000 1.064 221 A CA -0.453 51.527 52.037 -0.095 0.000 0.727 221 A CB 0.994 19.945 19.000 -0.083 0.000 1.284 221 A HN 0.936 nan 8.150 nan 0.000 0.415 222 L N 1.849 123.009 121.223 -0.105 0.000 2.371 222 L HA 0.604 4.944 4.340 0.000 0.000 0.262 222 L C -0.975 175.787 176.870 -0.181 0.000 1.006 222 L CA -0.851 53.918 54.840 -0.118 0.000 0.818 222 L CB 1.918 43.917 42.059 -0.099 0.000 1.354 222 L HN 0.461 nan 8.230 nan 0.000 0.415 223 I N 2.510 122.933 120.570 -0.245 0.000 2.378 223 I HA 0.443 4.613 4.170 0.000 0.000 0.291 223 I C -0.342 175.584 176.117 -0.318 0.000 0.992 223 I CA -0.511 60.535 61.300 -0.424 0.000 1.154 223 I CB 1.865 39.365 38.000 -0.834 0.000 1.315 223 I HN 0.195 nan 8.210 nan 0.000 0.448 224 V N 5.199 124.947 119.914 -0.277 0.000 2.540 224 V HA 0.925 5.045 4.120 0.000 0.000 0.302 224 V C 0.297 176.286 176.094 -0.176 0.000 1.035 224 V CA -0.386 61.804 62.300 -0.184 0.000 0.873 224 V CB 1.927 33.662 31.823 -0.147 0.000 0.992 224 V HN 0.971 nan 8.190 nan 0.000 0.428 225 G N 2.234 110.966 108.800 -0.113 0.000 2.698 225 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 225 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 225 G C -1.176 173.705 174.900 -0.031 0.000 1.437 225 G CA -0.451 44.607 45.100 -0.069 0.000 0.852 225 G HN 0.566 nan 8.290 nan 0.000 0.499 226 S N 0.147 115.834 115.700 -0.020 0.000 2.654 226 S HA 0.543 5.013 4.470 0.000 0.000 0.283 226 S C -0.510 174.100 174.600 0.016 0.000 1.180 226 S CA -0.314 57.883 58.200 -0.006 0.000 1.021 226 S CB 1.015 64.208 63.200 -0.012 0.000 1.018 226 S HN 0.696 nan 8.310 nan 0.000 0.532 227 D N 0.967 121.378 120.400 0.018 0.000 2.828 227 D HA -0.092 4.548 4.640 0.000 0.000 0.241 227 D C -2.578 173.745 176.300 0.039 0.000 1.142 227 D CA 0.120 54.135 54.000 0.025 0.000 0.755 227 D CB -1.522 39.293 40.800 0.026 0.000 1.014 227 D HN 0.239 nan 8.370 nan 0.000 0.420 228 P HA 0.081 nan 4.420 nan 0.000 0.268 228 P C 0.207 177.534 177.300 0.045 0.000 1.205 228 P CA -0.473 62.661 63.100 0.057 0.000 0.771 228 P CB 0.726 32.454 31.700 0.046 0.000 0.858 229 V N 5.958 125.904 119.914 0.053 0.000 2.439 229 V HA 0.109 4.229 4.120 0.000 0.000 0.271 229 V C -1.886 174.217 176.094 0.014 0.000 1.040 229 V CA -1.356 60.960 62.300 0.027 0.000 1.002 229 V CB 0.091 31.924 31.823 0.018 0.000 1.000 229 V HN 0.556 nan 8.190 nan 0.000 0.477 230 P HA 0.066 nan 4.420 nan 0.000 0.262 230 P C 0.421 177.716 177.300 -0.008 0.000 1.182 230 P CA 0.510 63.609 63.100 -0.001 0.000 0.761 230 P CB 0.268 31.967 31.700 -0.002 0.000 0.795 231 E N 1.407 121.601 120.200 -0.011 0.000 3.673 231 E HA -0.202 4.148 4.350 0.000 0.000 0.309 231 E C 0.656 177.242 176.600 -0.023 0.000 0.819 231 E CA 0.959 57.349 56.400 -0.017 0.000 1.111 231 E CB -1.481 28.209 29.700 -0.018 0.000 1.561 231 E HN 0.420 nan 8.360 nan 0.000 0.450 232 I N -0.335 120.222 120.570 -0.022 0.000 3.739 232 I HA 0.130 4.300 4.170 0.000 0.000 0.272 232 I C 0.880 176.976 176.117 -0.035 0.000 1.167 232 I CA 0.465 61.741 61.300 -0.041 0.000 1.386 232 I CB -0.166 37.804 38.000 -0.050 0.000 1.490 232 I HN -0.059 nan 8.210 nan 0.000 0.452 233 E N 1.723 121.926 120.200 0.005 0.000 2.283 233 E HA 0.296 4.646 4.350 0.000 0.000 0.267 233 E C -0.254 176.377 176.600 0.051 0.000 1.045 233 E CA -0.401 56.041 56.400 0.069 0.000 0.884 233 E CB 1.767 31.557 29.700 0.151 0.000 1.106 233 E HN -0.019 nan 8.360 nan 0.000 0.408 234 K N 2.819 123.260 120.400 0.069 0.000 2.616 234 K HA 0.321 4.641 4.320 0.000 0.000 0.241 234 K C -2.754 173.847 176.600 0.001 0.000 0.961 234 K CA -2.036 54.262 56.287 0.018 0.000 0.942 234 K CB 1.148 33.651 32.500 0.004 0.000 1.153 234 K HN 0.121 nan 8.250 nan 0.000 0.452 235 P HA 0.048 nan 4.420 nan 0.000 0.266 235 P C -0.212 177.016 177.300 -0.120 0.000 1.195 235 P CA 0.071 63.141 63.100 -0.049 0.000 0.768 235 P CB 0.750 32.421 31.700 -0.049 0.000 0.838 236 I N 0.294 120.768 120.570 -0.160 0.000 3.570 236 I HA 0.204 4.374 4.170 0.000 0.000 0.270 236 I C 0.108 175.832 176.117 -0.655 0.000 1.162 236 I CA 0.515 61.591 61.300 -0.372 0.000 1.413 236 I CB 0.196 38.033 38.000 -0.270 0.000 1.437 236 I HN 0.165 nan 8.210 nan 0.000 0.457 237 F N 0.502 120.431 119.950 -0.035 0.000 2.613 237 F HA 0.445 4.972 4.527 0.000 0.000 0.310 237 F C -0.464 175.328 175.800 -0.014 0.000 1.085 237 F CA -0.869 57.124 58.000 -0.012 0.000 0.945 237 F CB 1.606 40.625 39.000 0.032 0.000 1.298 237 F HN -0.210 nan 8.300 nan 0.000 0.455 238 E N 2.237 122.550 120.200 0.188 0.000 2.195 238 E HA 0.541 4.891 4.350 0.000 0.000 0.271 238 E C -0.970 175.693 176.600 0.104 0.000 0.923 238 E CA -0.831 55.625 56.400 0.094 0.000 0.790 238 E CB 2.144 31.860 29.700 0.028 0.000 1.155 238 E HN 0.473 nan 8.360 nan 0.000 0.402 239 M N 2.232 121.872 119.600 0.068 0.000 2.277 239 M HA 0.192 4.672 4.480 0.000 0.000 0.350 239 M C 0.281 176.632 176.300 0.085 0.000 1.180 239 M CA -0.205 55.130 55.300 0.058 0.000 1.103 239 M CB 1.459 34.063 32.600 0.008 0.000 1.577 239 M HN 0.387 nan 8.290 nan 0.000 0.459 240 V N 1.497 121.494 119.914 0.138 0.000 3.371 240 V HA 0.229 4.349 4.120 0.000 0.000 0.246 240 V C -0.648 175.581 176.094 0.224 0.000 1.303 240 V CA 0.123 62.541 62.300 0.196 0.000 1.156 240 V CB 0.661 32.691 31.823 0.345 0.000 0.929 240 V HN 0.917 nan 8.190 nan 0.000 0.459 241 W N 0.302 121.563 121.300 -0.065 0.000 3.571 241 W HA 0.536 5.196 4.660 0.000 0.000 0.294 241 W C -0.972 175.463 176.519 -0.141 0.000 1.257 241 W CA 0.020 57.297 57.345 -0.113 0.000 1.206 241 W CB 1.381 30.742 29.460 -0.165 0.000 1.325 241 W HN 0.025 nan 8.180 nan 0.000 0.546 242 T N 1.721 115.852 114.554 -0.705 0.000 2.906 242 T HA 0.938 5.288 4.350 0.000 0.000 0.295 242 T C -0.875 173.098 174.700 -1.211 0.000 1.075 242 T CA -0.366 61.316 62.100 -0.697 0.000 1.005 242 T CB 1.760 70.395 68.868 -0.388 0.000 1.136 242 T HN 1.353 nan 8.240 nan 0.000 0.498 243 A N 0.924 123.306 122.820 -0.730 0.000 2.606 243 A HA 0.819 5.139 4.320 0.000 0.000 0.293 243 A C -1.419 176.023 177.584 -0.236 0.000 1.082 243 A CA -0.855 50.861 52.037 -0.534 0.000 0.685 243 A CB 2.025 20.766 19.000 -0.432 0.000 1.284 243 A HN 0.997 nan 8.150 nan 0.000 0.408 244 Q N 0.319 120.015 119.800 -0.173 0.000 2.315 244 Q HA 0.674 5.014 4.340 0.000 0.000 0.273 244 Q C -1.449 174.494 176.000 -0.095 0.000 1.053 244 Q CA -0.304 55.422 55.803 -0.129 0.000 0.817 244 Q CB 2.403 31.048 28.738 -0.154 0.000 1.326 244 Q HN 0.913 nan 8.270 nan 0.000 0.423 245 T N 2.699 117.208 114.554 -0.075 0.000 2.843 245 T HA 0.614 4.964 4.350 0.000 0.000 0.302 245 T C -1.392 173.270 174.700 -0.064 0.000 1.232 245 T CA -0.454 61.616 62.100 -0.049 0.000 1.009 245 T CB 1.103 69.973 68.868 0.003 0.000 1.254 245 T HN 0.534 nan 8.240 nan 0.000 0.504 246 I N 2.742 123.285 120.570 -0.046 0.000 2.339 246 I HA 0.571 4.741 4.170 0.000 0.000 0.290 246 I C 0.655 176.764 176.117 -0.012 0.000 0.994 246 I CA -0.898 60.379 61.300 -0.039 0.000 1.191 246 I CB 1.500 39.478 38.000 -0.037 0.000 1.343 246 I HN 0.754 nan 8.210 nan 0.000 0.458 247 A N 9.177 131.994 122.820 -0.004 0.000 2.425 247 A HA 0.486 4.806 4.320 0.000 0.000 0.249 247 A C -2.258 175.326 177.584 -0.000 0.000 1.084 247 A CA -1.050 50.988 52.037 0.002 0.000 0.781 247 A CB -0.409 18.592 19.000 0.001 0.000 1.019 247 A HN 0.440 nan 8.150 nan 0.000 0.490 248 P HA 0.125 nan 4.420 nan 0.000 0.272 248 P C -0.696 176.603 177.300 -0.001 0.000 1.223 248 P CA 0.114 63.215 63.100 0.001 0.000 0.784 248 P CB 0.369 32.071 31.700 0.002 0.000 0.923 249 D N -0.070 120.330 120.400 0.001 0.000 2.723 249 D HA -0.125 4.515 4.640 0.000 0.000 0.236 249 D C 0.427 176.727 176.300 -0.000 0.000 1.138 249 D CA 1.531 55.531 54.000 0.000 0.000 0.676 249 D CB -1.715 39.084 40.800 -0.002 0.000 1.069 249 D HN 0.572 nan 8.370 nan 0.000 0.430 250 S N -1.737 113.965 115.700 0.003 0.000 2.780 250 S HA 0.091 4.561 4.470 0.000 0.000 0.248 250 S C 0.355 174.962 174.600 0.011 0.000 1.036 250 S CA -0.500 57.703 58.200 0.005 0.000 1.061 250 S CB 0.990 64.194 63.200 0.006 0.000 1.037 250 S HN 0.255 nan 8.310 nan 0.000 0.584 251 E N 1.406 121.612 120.200 0.010 0.000 2.480 251 E HA 0.359 4.709 4.350 0.000 0.000 0.258 251 E C 1.198 177.807 176.600 0.015 0.000 0.984 251 E CA 1.130 57.539 56.400 0.014 0.000 0.930 251 E CB -0.230 29.478 29.700 0.013 0.000 0.936 251 E HN 0.665 nan 8.360 nan 0.000 0.466 252 G N 2.950 111.762 108.800 0.020 0.000 2.162 252 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 252 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 252 G C 0.908 175.811 174.900 0.006 0.000 0.976 252 G CA 0.618 45.728 45.100 0.016 0.000 0.655 252 G HN 0.772 nan 8.290 nan 0.000 0.533 253 A N -0.571 122.255 122.820 0.010 0.000 1.883 253 A HA 0.363 4.683 4.320 0.000 0.000 0.217 253 A C 1.226 178.799 177.584 -0.020 0.000 1.186 253 A CA 1.671 53.710 52.037 0.003 0.000 0.624 253 A CB -0.070 18.941 19.000 0.017 0.000 0.822 253 A HN 1.061 nan 8.150 nan 0.000 0.444 254 I N 0.370 120.936 120.570 -0.007 0.000 2.493 254 I HA 0.292 4.462 4.170 0.000 0.000 0.279 254 I C -1.887 174.210 176.117 -0.033 0.000 1.045 254 I CA -0.574 60.697 61.300 -0.048 0.000 1.106 254 I CB 1.876 39.907 38.000 0.052 0.000 1.216 254 I HN -0.040 nan 8.210 nan 0.000 0.459 255 D N 5.998 126.342 120.400 -0.093 0.000 2.408 255 D HA 0.521 5.161 4.640 0.000 0.000 0.243 255 D C -0.661 175.498 176.300 -0.236 0.000 1.075 255 D CA -0.157 53.763 54.000 -0.133 0.000 0.832 255 D CB 2.824 43.551 40.800 -0.123 0.000 1.162 255 D HN 0.047 nan 8.370 nan 0.000 0.515 256 V N 3.810 123.573 119.914 -0.251 0.000 2.443 256 V HA 0.301 4.421 4.120 0.000 0.000 0.293 256 V C -0.505 175.482 176.094 -0.177 0.000 1.021 256 V CA -0.820 61.388 62.300 -0.154 0.000 0.848 256 V CB 1.460 33.301 31.823 0.029 0.000 0.998 256 V HN 0.506 nan 8.190 nan 0.000 0.424 257 H N 4.130 123.287 119.070 0.145 0.000 2.492 257 H HA 0.567 5.123 4.556 0.000 0.000 0.345 257 H C -0.691 174.667 175.328 0.050 0.000 1.136 257 H CA -0.974 55.128 56.048 0.089 0.000 1.202 257 H CB 2.639 32.460 29.762 0.098 0.000 1.524 257 H HN 0.507 nan 8.280 nan 0.000 0.506 258 L N 4.197 125.509 121.223 0.148 0.000 2.255 258 L HA 0.306 4.646 4.340 0.000 0.000 0.289 258 L C -0.254 176.646 176.870 0.050 0.000 1.046 258 L CA -0.202 54.675 54.840 0.063 0.000 0.816 258 L CB -0.152 41.919 42.059 0.021 0.000 1.197 258 L HN 0.456 nan 8.230 nan 0.000 0.427 259 R N 2.935 123.456 120.500 0.036 0.000 3.018 259 R HA 0.357 4.697 4.340 0.000 0.000 0.243 259 R C 0.668 176.965 176.300 -0.006 0.000 1.315 259 R CA -0.743 55.366 56.100 0.015 0.000 1.039 259 R CB 0.484 30.799 30.300 0.025 0.000 1.315 259 R HN 0.547 nan 8.270 nan 0.000 0.492 260 E N 0.763 120.955 120.200 -0.013 0.000 2.204 260 E HA -0.102 4.248 4.350 0.000 0.000 0.195 260 E C 0.983 177.569 176.600 -0.022 0.000 0.990 260 E CA 1.525 57.915 56.400 -0.017 0.000 0.821 260 E CB 0.077 29.767 29.700 -0.017 0.000 0.750 260 E HN 0.561 nan 8.360 nan 0.000 0.477 261 A N 0.673 123.473 122.820 -0.033 0.000 2.337 261 A HA 0.427 4.747 4.320 0.000 0.000 0.227 261 A C 0.916 178.471 177.584 -0.049 0.000 1.259 261 A CA 0.633 52.639 52.037 -0.052 0.000 0.870 261 A CB -0.202 18.740 19.000 -0.097 0.000 0.927 261 A HN 0.274 nan 8.150 nan 0.000 0.497 262 G N -1.144 107.640 108.800 -0.028 0.000 2.548 262 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 262 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 262 G C -0.657 174.233 174.900 -0.017 0.000 1.308 262 G CA -0.291 44.797 45.100 -0.020 0.000 0.924 262 G HN 0.939 nan 8.290 nan 0.000 0.540 263 L N 1.760 122.969 121.223 -0.022 0.000 2.281 263 L HA 0.667 5.008 4.340 0.000 0.000 0.285 263 L C 1.166 178.015 176.870 -0.035 0.000 1.074 263 L CA 0.578 55.407 54.840 -0.018 0.000 0.817 263 L CB 0.894 42.928 42.059 -0.041 0.000 1.168 263 L HN 1.161 nan 8.230 nan 0.000 0.434 264 T N 1.948 116.497 114.554 -0.008 0.000 2.779 264 T HA 0.446 4.796 4.350 0.000 0.000 0.280 264 T C -0.517 174.101 174.700 -0.136 0.000 0.987 264 T CA -0.482 61.564 62.100 -0.090 0.000 0.966 264 T CB 0.711 69.548 68.868 -0.052 0.000 0.933 264 T HN 0.335 nan 8.240 nan 0.000 0.442 265 F N 4.671 124.399 119.950 -0.370 0.000 2.385 265 F HA 0.427 4.954 4.527 0.000 0.000 0.360 265 F C -0.150 175.435 175.800 -0.359 0.000 1.122 265 F CA -0.791 57.039 58.000 -0.282 0.000 1.090 265 F CB 0.599 39.498 39.000 -0.168 0.000 1.150 265 F HN 0.662 nan 8.300 nan 0.000 0.472 266 H N 7.468 126.353 119.070 -0.308 0.000 2.489 266 H HA 0.486 5.042 4.556 0.000 0.000 0.343 266 H C -0.929 174.182 175.328 -0.361 0.000 1.086 266 H CA -0.810 55.102 56.048 -0.226 0.000 1.198 266 H CB 2.151 31.862 29.762 -0.084 0.000 1.490 266 H HN 0.553 nan 8.280 nan 0.000 0.504 267 L N 3.344 124.471 121.223 -0.160 0.000 2.341 267 L HA 0.297 4.637 4.340 0.000 0.000 0.278 267 L C 0.708 177.556 176.870 -0.037 0.000 1.005 267 L CA -0.349 54.396 54.840 -0.159 0.000 0.818 267 L CB 2.319 44.275 42.059 -0.171 0.000 1.259 267 L HN 0.488 nan 8.230 nan 0.000 0.418 268 L N 1.564 122.772 121.223 -0.026 0.000 2.948 268 L HA 0.333 4.673 4.340 0.000 0.000 0.259 268 L C 0.338 177.208 176.870 -0.000 0.000 1.136 268 L CA 0.346 55.185 54.840 -0.001 0.000 0.959 268 L CB 0.835 42.898 42.059 0.005 0.000 1.370 268 L HN 0.606 nan 8.230 nan 0.000 0.552 269 K N -0.694 119.704 120.400 -0.004 0.000 2.399 269 K HA 0.216 4.536 4.320 0.000 0.000 0.260 269 K C -1.135 175.464 176.600 -0.002 0.000 1.049 269 K CA -0.834 55.452 56.287 -0.002 0.000 0.890 269 K CB 1.610 34.109 32.500 -0.001 0.000 1.430 269 K HN -0.306 nan 8.250 nan 0.000 0.459 270 D N 1.665 122.062 120.400 -0.006 0.000 2.435 270 D HA 0.063 4.703 4.640 0.000 0.000 0.230 270 D C 0.683 176.971 176.300 -0.020 0.000 1.215 270 D CA 0.084 54.077 54.000 -0.011 0.000 0.947 270 D CB 0.472 41.263 40.800 -0.015 0.000 1.048 270 D HN 0.253 nan 8.370 nan 0.000 0.512 271 V N 5.587 125.494 119.914 -0.012 0.000 2.261 271 V HA -0.149 3.971 4.120 0.000 0.000 0.246 271 V C -0.660 175.389 176.094 -0.074 0.000 1.047 271 V CA 1.495 63.781 62.300 -0.025 0.000 1.015 271 V CB -1.181 30.653 31.823 0.019 0.000 0.642 271 V HN 0.507 nan 8.190 nan 0.000 0.446 272 P HA -0.147 nan 4.420 nan 0.000 0.216 272 P C 1.704 178.941 177.300 -0.106 0.000 1.153 272 P CA 1.966 65.004 63.100 -0.104 0.000 0.858 272 P CB -0.338 31.322 31.700 -0.067 0.000 0.789 273 G N -0.456 108.301 108.800 -0.071 0.000 2.421 273 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 273 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 273 G C 1.525 176.383 174.900 -0.070 0.000 1.171 273 G CA 0.604 45.667 45.100 -0.061 0.000 0.775 273 G HN 0.230 nan 8.290 nan 0.000 0.543 274 I N 0.274 120.803 120.570 -0.070 0.000 2.179 274 I HA -0.146 4.024 4.170 0.000 0.000 0.242 274 I C 2.793 178.846 176.117 -0.107 0.000 1.088 274 I CA 0.459 61.719 61.300 -0.067 0.000 1.357 274 I CB -0.273 37.699 38.000 -0.047 0.000 1.051 274 I HN 0.024 nan 8.210 nan 0.000 0.409 275 V N 0.867 120.674 119.914 -0.180 0.000 2.261 275 V HA -0.294 3.826 4.120 0.000 0.000 0.246 275 V C 2.675 178.628 176.094 -0.235 0.000 1.047 275 V CA 2.357 64.474 62.300 -0.306 0.000 1.015 275 V CB -0.858 30.586 31.823 -0.631 0.000 0.642 275 V HN 0.628 nan 8.190 nan 0.000 0.446 276 S N -0.001 115.587 115.700 -0.186 0.000 2.402 276 S HA -0.268 4.202 4.470 0.000 0.000 0.229 276 S C 2.001 176.553 174.600 -0.080 0.000 1.021 276 S CA 1.774 59.898 58.200 -0.126 0.000 0.974 276 S CB -0.443 62.695 63.200 -0.104 0.000 0.800 276 S HN 0.634 nan 8.310 nan 0.000 0.484 277 K N 1.299 121.658 120.400 -0.069 0.000 2.217 277 K HA 0.063 4.384 4.320 0.000 0.000 0.202 277 K C 1.314 177.895 176.600 -0.031 0.000 1.051 277 K CA 1.185 57.448 56.287 -0.040 0.000 0.952 277 K CB -0.093 32.387 32.500 -0.033 0.000 0.736 277 K HN 0.377 nan 8.250 nan 0.000 0.453 278 N N 0.359 119.031 118.700 -0.047 0.000 2.205 278 N HA -0.017 4.723 4.740 0.000 0.000 0.201 278 N C 1.289 176.779 175.510 -0.034 0.000 1.128 278 N CA 0.154 53.187 53.050 -0.028 0.000 0.867 278 N CB 0.421 38.895 38.487 -0.022 0.000 0.996 278 N HN 0.129 nan 8.380 nan 0.000 0.503 279 I N 1.404 121.930 120.570 -0.074 0.000 2.394 279 I HA -0.150 4.020 4.170 0.000 0.000 0.251 279 I C 1.841 177.937 176.117 -0.034 0.000 1.136 279 I CA 1.406 62.638 61.300 -0.114 0.000 1.425 279 I CB -0.199 37.704 38.000 -0.162 0.000 1.079 279 I HN -0.033 nan 8.210 nan 0.000 0.425 280 T N 0.314 114.867 114.554 -0.001 0.000 2.821 280 T HA -0.212 4.138 4.350 0.000 0.000 0.267 280 T C 1.949 176.678 174.700 0.049 0.000 1.046 280 T CA 1.497 63.614 62.100 0.027 0.000 1.139 280 T CB -0.231 68.681 68.868 0.075 0.000 0.871 280 T HN 0.342 nan 8.240 nan 0.000 0.454 281 K N 1.168 121.598 120.400 0.050 0.000 2.097 281 K HA -0.020 4.300 4.320 0.000 0.000 0.206 281 K C 2.465 179.116 176.600 0.086 0.000 1.049 281 K CA 1.193 57.518 56.287 0.063 0.000 0.933 281 K CB -0.279 32.252 32.500 0.051 0.000 0.717 281 K HN 0.293 nan 8.250 nan 0.000 0.442 282 A N 1.199 124.083 122.820 0.106 0.000 1.930 282 A HA -0.073 4.248 4.320 0.000 0.000 0.217 282 A C 2.080 179.789 177.584 0.208 0.000 1.175 282 A CA 1.010 53.164 52.037 0.196 0.000 0.627 282 A CB -0.434 18.728 19.000 0.269 0.000 0.815 282 A HN 0.300 nan 8.150 nan 0.000 0.443 283 L N -0.325 120.989 121.223 0.150 0.000 2.056 283 L HA -0.139 4.201 4.340 0.000 0.000 0.207 283 L C 2.708 179.654 176.870 0.126 0.000 1.078 283 L CA 1.439 56.328 54.840 0.081 0.000 0.749 283 L CB -0.544 41.259 42.059 -0.427 0.000 0.901 283 L HN 0.425 nan 8.230 nan 0.000 0.433 284 V N -1.457 118.527 119.914 0.117 0.000 2.427 284 V HA -0.252 3.868 4.120 0.000 0.000 0.248 284 V C 2.189 178.285 176.094 0.004 0.000 1.051 284 V CA 2.041 64.421 62.300 0.133 0.000 1.048 284 V CB -0.338 31.566 31.823 0.135 0.000 0.666 284 V HN 0.564 nan 8.190 nan 0.000 0.456 285 E N 0.505 120.692 120.200 -0.020 0.000 2.058 285 E HA -0.201 4.149 4.350 0.000 0.000 0.194 285 E C 2.191 178.498 176.600 -0.489 0.000 0.997 285 E CA 1.732 58.069 56.400 -0.105 0.000 0.801 285 E CB -0.424 29.324 29.700 0.079 0.000 0.746 285 E HN 0.754 nan 8.360 nan 0.000 0.450 286 A N -0.267 122.189 122.820 -0.607 0.000 1.897 286 A HA -0.086 4.234 4.320 0.000 0.000 0.215 286 A C 1.702 178.583 177.584 -1.172 0.000 1.181 286 A CA 1.123 52.381 52.037 -1.298 0.000 0.620 286 A CB -0.442 18.023 19.000 -0.893 0.000 0.821 286 A HN 0.346 nan 8.150 nan 0.000 0.443 287 F N -1.232 118.489 119.950 -0.381 0.000 2.717 287 F HA 0.201 4.728 4.527 0.000 0.000 0.295 287 F C 2.040 177.698 175.800 -0.237 0.000 1.117 287 F CA 0.644 58.469 58.000 -0.291 0.000 1.361 287 F CB 0.102 39.049 39.000 -0.088 0.000 1.112 287 F HN 0.186 nan 8.300 nan 0.000 0.594 288 E N 1.389 121.553 120.200 -0.059 0.000 2.077 288 E HA -0.140 4.210 4.350 0.000 0.000 0.193 288 E C -0.674 175.842 176.600 -0.141 0.000 0.989 288 E CA 1.473 57.832 56.400 -0.067 0.000 0.800 288 E CB -1.250 28.424 29.700 -0.043 0.000 0.746 288 E HN 0.140 nan 8.360 nan 0.000 0.452 289 P HA -0.105 nan 4.420 nan 0.000 0.222 289 P C 0.627 177.776 177.300 -0.252 0.000 1.147 289 P CA 1.049 64.004 63.100 -0.242 0.000 0.790 289 P CB 0.044 31.543 31.700 -0.334 0.000 0.780 290 L N -2.613 118.424 121.223 -0.311 0.000 2.592 290 L HA 0.290 4.630 4.340 0.000 0.000 0.227 290 L C 1.355 178.094 176.870 -0.219 0.000 1.127 290 L CA 0.463 55.098 54.840 -0.343 0.000 0.884 290 L CB -0.920 40.786 42.059 -0.588 0.000 1.065 290 L HN 0.081 nan 8.230 nan 0.000 0.457 291 G N 1.450 110.165 108.800 -0.141 0.000 2.179 291 G HA2 -0.294 3.667 3.960 0.000 0.000 0.257 291 G HA3 -0.294 3.667 3.960 0.000 0.000 0.257 291 G C 0.071 174.923 174.900 -0.080 0.000 1.010 291 G CA 0.040 45.086 45.100 -0.091 0.000 0.736 291 G HN 0.343 nan 8.290 nan 0.000 0.513 292 I N 1.103 121.634 120.570 -0.064 0.000 2.339 292 I HA 0.442 4.612 4.170 0.000 0.000 0.290 292 I C 1.185 177.257 176.117 -0.076 0.000 0.994 292 I CA 0.059 61.319 61.300 -0.067 0.000 1.191 292 I CB 1.883 39.844 38.000 -0.065 0.000 1.343 292 I HN 0.198 nan 8.210 nan 0.000 0.458 293 S N 1.580 117.158 115.700 -0.204 0.000 2.649 293 S HA 0.098 4.568 4.470 0.000 0.000 0.246 293 S C 0.257 174.416 174.600 -0.736 0.000 1.057 293 S CA -0.385 57.570 58.200 -0.410 0.000 1.051 293 S CB 0.132 63.191 63.200 -0.235 0.000 1.018 293 S HN 0.609 nan 8.310 nan 0.000 0.569 294 D N 1.439 121.581 120.400 -0.431 0.000 2.374 294 D HA 0.207 4.847 4.640 0.000 0.000 0.240 294 D C -0.149 176.001 176.300 -0.249 0.000 1.229 294 D CA -0.528 53.273 54.000 -0.330 0.000 0.895 294 D CB 0.211 40.927 40.800 -0.140 0.000 1.046 294 D HN 0.214 nan 8.370 nan 0.000 0.498 295 Y N 2.144 122.460 120.300 0.025 0.000 2.578 295 Y HA 0.066 4.616 4.550 0.000 0.000 0.297 295 Y C 1.726 177.762 175.900 0.226 0.000 1.176 295 Y CA 0.027 58.196 58.100 0.115 0.000 1.315 295 Y CB -0.291 38.314 38.460 0.242 0.000 1.031 295 Y HN 0.433 nan 8.280 nan 0.000 0.524 296 N N -0.753 118.068 118.700 0.202 0.000 2.353 296 N HA -0.052 4.688 4.740 0.000 0.000 0.185 296 N C 1.544 177.149 175.510 0.157 0.000 1.098 296 N CA 0.878 54.029 53.050 0.169 0.000 0.872 296 N CB 0.085 38.619 38.487 0.079 0.000 0.970 296 N HN 0.346 nan 8.380 nan 0.000 0.467 297 S N 0.144 115.912 115.700 0.114 0.000 2.575 297 S HA 0.132 4.602 4.470 0.000 0.000 0.215 297 S C 0.849 175.527 174.600 0.130 0.000 0.966 297 S CA -0.507 57.753 58.200 0.099 0.000 0.911 297 S CB -0.419 62.809 63.200 0.046 0.000 0.780 297 S HN 0.294 nan 8.310 nan 0.000 0.514 298 I N -1.208 119.437 120.570 0.125 0.000 2.797 298 I HA 0.789 4.959 4.170 0.000 0.000 0.307 298 I C -0.251 175.987 176.117 0.202 0.000 1.033 298 I CA -1.824 59.506 61.300 0.050 0.000 1.071 298 I CB 1.320 39.145 38.000 -0.292 0.000 1.255 298 I HN 0.081 nan 8.210 nan 0.000 0.445 299 F N 1.223 121.262 119.950 0.148 0.000 2.371 299 F HA 0.704 5.231 4.527 0.000 0.000 0.329 299 F C -1.206 174.664 175.800 0.117 0.000 1.107 299 F CA -0.753 57.368 58.000 0.201 0.000 1.137 299 F CB 0.428 39.527 39.000 0.166 0.000 1.214 299 F HN 0.448 nan 8.300 nan 0.000 0.536 300 W N 3.021 124.471 121.300 0.250 0.000 2.785 300 W HA 0.685 5.346 4.660 0.000 0.000 0.333 300 W C -1.646 174.976 176.519 0.172 0.000 1.062 300 W CA -0.618 56.819 57.345 0.152 0.000 1.233 300 W CB 2.090 31.642 29.460 0.153 0.000 1.413 300 W HN 0.298 nan 8.180 nan 0.000 0.489 301 I N 3.645 124.384 120.570 0.282 0.000 2.468 301 I HA 0.635 4.805 4.170 0.000 0.000 0.285 301 I C -0.203 176.077 176.117 0.272 0.000 1.039 301 I CA -0.600 60.833 61.300 0.222 0.000 1.074 301 I CB 1.482 39.530 38.000 0.080 0.000 1.228 301 I HN 0.406 nan 8.210 nan 0.000 0.436 302 A N 3.843 126.864 122.820 0.334 0.000 2.371 302 A HA 0.640 4.960 4.320 0.000 0.000 0.311 302 A C -0.987 176.750 177.584 0.254 0.000 1.068 302 A CA -0.681 51.581 52.037 0.376 0.000 0.744 302 A CB 0.648 19.999 19.000 0.585 0.000 1.239 302 A HN 0.755 nan 8.150 nan 0.000 0.435 303 H N 3.700 122.810 119.070 0.068 0.000 3.046 303 H HA 0.312 4.868 4.556 0.000 0.000 0.303 303 H C -2.080 173.408 175.328 0.267 0.000 1.002 303 H CA -1.047 55.069 56.048 0.113 0.000 1.460 303 H CB 0.818 30.590 29.762 0.018 0.000 1.493 303 H HN 0.306 nan 8.280 nan 0.000 0.559 304 P HA 0.117 nan 4.420 nan 0.000 0.219 304 P C 0.925 177.995 177.300 -0.384 0.000 1.832 304 P CA 0.007 62.959 63.100 -0.247 0.000 1.014 304 P CB 0.302 31.909 31.700 -0.155 0.000 1.939 305 G N 1.639 110.303 108.800 -0.227 0.000 2.469 305 G HA2 0.003 3.963 3.960 0.000 0.000 0.219 305 G HA3 0.003 3.963 3.960 0.000 0.000 0.219 305 G C 0.703 175.558 174.900 -0.074 0.000 1.150 305 G CA 0.735 45.829 45.100 -0.010 0.000 0.763 305 G HN 0.637 nan 8.290 nan 0.000 0.561 306 G N -1.983 106.783 108.800 -0.057 0.000 2.623 306 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 306 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 306 G C -2.216 172.653 174.900 -0.052 0.000 1.437 306 G CA -0.030 45.030 45.100 -0.066 0.000 0.798 306 G HN -0.131 nan 8.290 nan 0.000 0.488 307 P HA -0.036 nan 4.420 nan 0.000 0.218 307 P C 1.836 179.113 177.300 -0.038 0.000 1.149 307 P CA 1.569 64.642 63.100 -0.044 0.000 0.817 307 P CB 0.246 31.917 31.700 -0.048 0.000 0.785 308 A N -0.108 122.689 122.820 -0.037 0.000 1.969 308 A HA -0.113 4.207 4.320 0.000 0.000 0.218 308 A C 2.315 179.867 177.584 -0.053 0.000 1.169 308 A CA 1.007 53.020 52.037 -0.040 0.000 0.635 308 A CB -1.468 17.513 19.000 -0.031 0.000 0.810 308 A HN 0.120 nan 8.150 nan 0.000 0.445 309 I N -0.202 120.334 120.570 -0.057 0.000 2.179 309 I HA -0.274 3.896 4.170 0.000 0.000 0.242 309 I C 2.348 178.419 176.117 -0.076 0.000 1.088 309 I CA 1.184 62.424 61.300 -0.100 0.000 1.357 309 I CB -0.337 37.596 38.000 -0.111 0.000 1.051 309 I HN 0.311 nan 8.210 nan 0.000 0.409 310 L N 0.101 121.307 121.223 -0.029 0.000 2.017 310 L HA -0.239 4.101 4.340 0.000 0.000 0.208 310 L C 2.211 179.047 176.870 -0.056 0.000 1.073 310 L CA 1.322 56.152 54.840 -0.017 0.000 0.745 310 L CB -0.902 41.159 42.059 0.002 0.000 0.894 310 L HN 0.252 nan 8.230 nan 0.000 0.432 311 D N -0.082 120.286 120.400 -0.053 0.000 2.117 311 D HA -0.194 4.446 4.640 0.000 0.000 0.197 311 D C 2.347 178.607 176.300 -0.066 0.000 0.987 311 D CA 1.211 55.177 54.000 -0.058 0.000 0.829 311 D CB -0.180 40.592 40.800 -0.047 0.000 0.961 311 D HN 0.409 nan 8.370 nan 0.000 0.460 312 Q N 0.027 119.786 119.800 -0.069 0.000 2.172 312 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 312 Q C 2.351 178.301 176.000 -0.084 0.000 0.964 312 Q CA 0.524 56.284 55.803 -0.072 0.000 0.855 312 Q CB 0.201 28.895 28.738 -0.073 0.000 0.918 312 Q HN 0.139 nan 8.270 nan 0.000 0.444 313 V N 1.173 121.027 119.914 -0.100 0.000 2.358 313 V HA -0.267 3.853 4.120 0.000 0.000 0.246 313 V C 2.191 178.201 176.094 -0.139 0.000 1.047 313 V CA 2.051 64.284 62.300 -0.110 0.000 1.035 313 V CB -0.496 31.269 31.823 -0.097 0.000 0.658 313 V HN 0.417 nan 8.190 nan 0.000 0.452 314 E N -0.075 120.033 120.200 -0.155 0.000 2.058 314 E HA -0.311 4.039 4.350 0.000 0.000 0.194 314 E C 2.246 178.781 176.600 -0.108 0.000 0.997 314 E CA 1.877 58.175 56.400 -0.168 0.000 0.801 314 E CB -0.096 29.520 29.700 -0.141 0.000 0.746 314 E HN 0.694 nan 8.360 nan 0.000 0.450 315 Q N 0.245 119.998 119.800 -0.078 0.000 2.050 315 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 315 Q C 2.166 178.142 176.000 -0.041 0.000 0.980 315 Q CA 1.753 57.524 55.803 -0.053 0.000 0.840 315 Q CB -0.136 28.575 28.738 -0.045 0.000 0.898 315 Q HN 0.031 nan 8.270 nan 0.000 0.424 316 K N 1.112 121.487 120.400 -0.042 0.000 2.020 316 K HA -0.151 4.169 4.320 0.000 0.000 0.212 316 K C 1.560 178.162 176.600 0.004 0.000 1.050 316 K CA 1.452 57.727 56.287 -0.020 0.000 0.929 316 K CB -0.199 32.285 32.500 -0.026 0.000 0.714 316 K HN 0.155 nan 8.250 nan 0.000 0.443 317 L N -0.204 121.019 121.223 0.000 0.000 2.558 317 L HA 0.249 4.589 4.340 0.000 0.000 0.225 317 L C 0.576 177.467 176.870 0.033 0.000 1.128 317 L CA 0.266 55.139 54.840 0.056 0.000 0.868 317 L CB -0.226 41.879 42.059 0.077 0.000 1.006 317 L HN 0.390 nan 8.230 nan 0.000 0.454 318 A N 0.585 123.397 122.820 -0.012 0.000 2.846 318 A HA -0.197 4.123 4.320 0.000 0.000 0.287 318 A C 0.301 177.864 177.584 -0.035 0.000 1.469 318 A CA 0.302 52.327 52.037 -0.020 0.000 0.757 318 A CB -2.388 16.610 19.000 -0.003 0.000 1.033 318 A HN 0.304 nan 8.150 nan 0.000 0.516 319 L N -0.092 121.077 121.223 -0.090 0.000 2.426 319 L HA 0.167 4.507 4.340 0.000 0.000 0.271 319 L C 1.179 177.988 176.870 -0.101 0.000 1.169 319 L CA -0.043 54.712 54.840 -0.142 0.000 0.836 319 L CB 0.523 42.382 42.059 -0.332 0.000 1.112 319 L HN 0.409 nan 8.230 nan 0.000 0.465 320 K N 3.662 124.022 120.400 -0.068 0.000 2.414 320 K HA 0.031 4.351 4.320 0.000 0.000 0.272 320 K C -1.519 175.046 176.600 -0.059 0.000 0.993 320 K CA -1.241 55.020 56.287 -0.042 0.000 0.964 320 K CB 0.375 32.868 32.500 -0.011 0.000 0.925 320 K HN 0.322 nan 8.250 nan 0.000 0.487 321 P HA -0.174 nan 4.420 nan 0.000 0.217 321 P C 0.232 177.516 177.300 -0.027 0.000 1.148 321 P CA 1.313 64.388 63.100 -0.041 0.000 0.828 321 P CB 0.253 31.938 31.700 -0.026 0.000 0.783 322 E N -0.601 119.595 120.200 -0.007 0.000 2.347 322 E HA -0.118 4.232 4.350 0.000 0.000 0.196 322 E C 1.811 178.430 176.600 0.032 0.000 1.008 322 E CA 0.696 57.106 56.400 0.018 0.000 0.852 322 E CB -0.512 29.206 29.700 0.031 0.000 0.783 322 E HN 0.149 nan 8.360 nan 0.000 0.505 323 K N 0.077 120.477 120.400 -0.000 0.000 2.063 323 K HA -0.061 4.259 4.320 0.000 0.000 0.208 323 K C 1.416 178.053 176.600 0.063 0.000 1.048 323 K CA 1.032 57.330 56.287 0.018 0.000 0.928 323 K CB -0.128 32.266 32.500 -0.176 0.000 0.713 323 K HN 0.249 nan 8.250 nan 0.000 0.442 324 M N 1.234 120.836 119.600 0.003 0.000 2.563 324 M HA 0.028 4.508 4.480 0.000 0.000 0.231 324 M C 0.767 177.111 176.300 0.073 0.000 1.136 324 M CA 0.233 55.564 55.300 0.052 0.000 1.026 324 M CB -0.724 31.873 32.600 -0.004 0.000 1.597 324 M HN 0.013 nan 8.290 nan 0.000 0.495 325 N N 1.939 120.681 118.700 0.071 0.000 2.036 325 N HA -0.137 4.603 4.740 0.000 0.000 0.195 325 N C 1.771 177.332 175.510 0.086 0.000 1.037 325 N CA 2.019 55.109 53.050 0.067 0.000 0.855 325 N CB -0.228 38.297 38.487 0.064 0.000 1.033 325 N HN 0.405 nan 8.380 nan 0.000 0.423 326 A N -0.028 122.860 122.820 0.115 0.000 1.902 326 A HA -0.110 4.210 4.320 0.000 0.000 0.217 326 A C 2.381 180.044 177.584 0.132 0.000 1.181 326 A CA 2.007 54.120 52.037 0.127 0.000 0.623 326 A CB -1.071 18.016 19.000 0.145 0.000 0.818 326 A HN 0.336 nan 8.150 nan 0.000 0.443 327 T N -0.248 114.388 114.554 0.137 0.000 2.708 327 T HA -0.149 4.201 4.350 0.000 0.000 0.266 327 T C 2.061 176.812 174.700 0.085 0.000 1.037 327 T CA 1.658 63.834 62.100 0.126 0.000 1.146 327 T CB -0.239 68.719 68.868 0.150 0.000 0.865 327 T HN 0.519 nan 8.240 nan 0.000 0.435 328 R N 0.550 121.090 120.500 0.067 0.000 2.115 328 R HA -0.045 4.295 4.340 0.000 0.000 0.230 328 R C 2.529 178.852 176.300 0.040 0.000 1.111 328 R CA 1.150 57.272 56.100 0.036 0.000 0.976 328 R CB -0.163 30.150 30.300 0.021 0.000 0.870 328 R HN 0.347 nan 8.270 nan 0.000 0.445 329 E N 0.790 121.028 120.200 0.064 0.000 2.072 329 E HA -0.124 4.226 4.350 0.000 0.000 0.191 329 E C 1.783 178.444 176.600 0.101 0.000 0.985 329 E CA 1.184 57.625 56.400 0.068 0.000 0.801 329 E CB -0.053 29.698 29.700 0.085 0.000 0.750 329 E HN 0.020 nan 8.360 nan 0.000 0.452 330 V N 0.683 120.691 119.914 0.157 0.000 2.358 330 V HA -0.193 3.927 4.120 0.000 0.000 0.246 330 V C 2.407 178.599 176.094 0.163 0.000 1.047 330 V CA 1.561 64.016 62.300 0.259 0.000 1.035 330 V CB -0.577 31.383 31.823 0.228 0.000 0.658 330 V HN 0.333 nan 8.190 nan 0.000 0.452 331 L N 0.209 121.467 121.223 0.059 0.000 2.042 331 L HA -0.150 4.190 4.340 0.000 0.000 0.210 331 L C 2.626 179.478 176.870 -0.029 0.000 1.076 331 L CA 2.500 57.333 54.840 -0.011 0.000 0.749 331 L CB -0.797 41.236 42.059 -0.042 0.000 0.893 331 L HN 0.335 nan 8.230 nan 0.000 0.432 332 S N -1.148 114.537 115.700 -0.026 0.000 2.368 332 S HA -0.146 4.324 4.470 0.000 0.000 0.224 332 S C 1.851 176.389 174.600 -0.104 0.000 1.029 332 S CA 1.281 59.445 58.200 -0.060 0.000 0.988 332 S CB -0.311 62.862 63.200 -0.044 0.000 0.838 332 S HN 0.576 nan 8.310 nan 0.000 0.462 333 E N -0.714 119.404 120.200 -0.137 0.000 2.318 333 E HA 0.074 4.424 4.350 0.000 0.000 0.193 333 E C 0.484 176.798 176.600 -0.477 0.000 0.998 333 E CA 0.702 56.892 56.400 -0.349 0.000 0.859 333 E CB 0.056 29.440 29.700 -0.527 0.000 0.812 333 E HN 0.748 nan 8.360 nan 0.000 0.492 334 Y N -1.088 119.211 120.300 -0.002 0.000 2.515 334 Y HA 0.328 4.878 4.550 0.000 0.000 0.267 334 Y C 1.170 177.008 175.900 -0.104 0.000 1.058 334 Y CA 0.186 58.276 58.100 -0.016 0.000 1.231 334 Y CB 0.821 39.184 38.460 -0.162 0.000 1.350 334 Y HN 0.030 nan 8.280 nan 0.000 0.554 335 G N 1.721 110.516 108.800 -0.009 0.000 2.698 335 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 335 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 335 G C -0.486 174.342 174.900 -0.119 0.000 1.352 335 G CA -0.266 44.776 45.100 -0.096 0.000 0.879 335 G HN 0.305 nan 8.290 nan 0.000 0.567 336 N N 0.509 119.078 118.700 -0.219 0.000 2.402 336 N HA 0.389 5.129 4.740 0.000 0.000 0.252 336 N C 1.115 176.583 175.510 -0.070 0.000 1.118 336 N CA -0.168 52.733 53.050 -0.247 0.000 0.945 336 N CB 0.071 38.213 38.487 -0.575 0.000 1.147 336 N HN 0.473 nan 8.380 nan 0.000 0.495 337 M N 2.238 121.832 119.600 -0.011 0.000 2.631 337 M HA 0.062 4.542 4.480 0.000 0.000 0.241 337 M C 1.027 177.409 176.300 0.137 0.000 1.255 337 M CA -0.229 55.090 55.300 0.031 0.000 0.983 337 M CB -0.482 32.019 32.600 -0.165 0.000 1.580 337 M HN 0.676 nan 8.290 nan 0.000 0.464 338 S N 0.970 116.840 115.700 0.283 0.000 3.938 338 S HA -0.320 4.150 4.470 0.000 0.000 0.624 338 S C 1.518 176.184 174.600 0.110 0.000 2.186 338 S CA 2.081 60.436 58.200 0.259 0.000 4.144 338 S CB -1.298 62.005 63.200 0.172 0.000 0.230 338 S HN 0.737 nan 8.310 nan 0.000 0.755 339 S N 1.685 117.383 115.700 -0.002 0.000 2.402 339 S HA -0.010 4.460 4.470 0.000 0.000 0.233 339 S C 2.035 176.656 174.600 0.035 0.000 1.030 339 S CA 2.109 60.283 58.200 -0.043 0.000 1.003 339 S CB -1.149 62.003 63.200 -0.079 0.000 0.813 339 S HN 1.689 nan 8.310 nan 0.000 0.477 340 A N 0.257 123.124 122.820 0.079 0.000 2.067 340 A HA 0.021 4.341 4.320 0.000 0.000 0.219 340 A C 2.433 180.143 177.584 0.211 0.000 1.158 340 A CA 1.002 53.130 52.037 0.152 0.000 0.661 340 A CB -1.507 17.609 19.000 0.194 0.000 0.801 340 A HN 0.687 nan 8.150 nan 0.000 0.452 341 C N -1.488 117.897 119.300 0.142 0.000 2.413 341 C HA -0.109 4.351 4.460 0.000 0.000 0.276 341 C C 2.673 177.773 174.990 0.183 0.000 1.236 341 C CA 1.491 60.580 59.018 0.117 0.000 1.735 341 C CB -1.146 26.690 27.740 0.160 0.000 2.031 341 C HN 0.449 nan 8.230 nan 0.000 0.474 342 V N 0.828 120.853 119.914 0.185 0.000 2.594 342 V HA -0.163 3.957 4.120 0.000 0.000 0.253 342 V C 2.155 178.311 176.094 0.103 0.000 1.069 342 V CA 1.864 64.243 62.300 0.132 0.000 1.082 342 V CB -0.383 31.507 31.823 0.111 0.000 0.680 342 V HN 0.574 nan 8.190 nan 0.000 0.469 343 L N -2.092 119.199 121.223 0.115 0.000 2.109 343 L HA -0.077 4.263 4.340 0.000 0.000 0.207 343 L C 2.355 179.270 176.870 0.074 0.000 1.086 343 L CA 1.278 56.157 54.840 0.066 0.000 0.760 343 L CB -0.664 41.413 42.059 0.031 0.000 0.910 343 L HN 0.250 nan 8.230 nan 0.000 0.437 344 F N 0.603 120.526 119.950 -0.045 0.000 2.171 344 F HA -0.195 4.332 4.527 0.000 0.000 0.300 344 F C 2.353 178.155 175.800 0.002 0.000 1.090 344 F CA 1.420 59.379 58.000 -0.069 0.000 1.293 344 F CB -0.431 38.466 39.000 -0.172 0.000 1.013 344 F HN -0.060 nan 8.300 nan 0.000 0.486 345 I N -0.739 119.960 120.570 0.215 0.000 2.315 345 I HA -0.281 3.889 4.170 0.000 0.000 0.248 345 I C 2.249 178.438 176.117 0.120 0.000 1.117 345 I CA 0.943 62.341 61.300 0.164 0.000 1.404 345 I CB -0.491 37.599 38.000 0.150 0.000 1.071 345 I HN 0.087 nan 8.210 nan 0.000 0.419 346 L N 0.339 121.606 121.223 0.073 0.000 2.042 346 L HA -0.272 4.068 4.340 0.000 0.000 0.210 346 L C 2.267 179.234 176.870 0.161 0.000 1.076 346 L CA 1.522 56.394 54.840 0.052 0.000 0.749 346 L CB -0.614 41.432 42.059 -0.021 0.000 0.893 346 L HN 0.272 nan 8.230 nan 0.000 0.432 347 D N -0.199 120.256 120.400 0.091 0.000 2.117 347 D HA -0.234 4.406 4.640 0.000 0.000 0.197 347 D C 2.037 178.385 176.300 0.079 0.000 0.987 347 D CA 1.143 55.177 54.000 0.057 0.000 0.829 347 D CB 0.160 40.925 40.800 -0.059 0.000 0.961 347 D HN 0.210 nan 8.370 nan 0.000 0.460 348 E N -0.052 120.213 120.200 0.108 0.000 2.051 348 E HA -0.190 4.160 4.350 0.000 0.000 0.192 348 E C 2.190 178.855 176.600 0.108 0.000 0.991 348 E CA 1.150 57.623 56.400 0.121 0.000 0.799 348 E CB -0.463 29.334 29.700 0.162 0.000 0.748 348 E HN 0.385 nan 8.360 nan 0.000 0.449 349 M N 0.242 119.919 119.600 0.128 0.000 2.086 349 M HA -0.218 4.262 4.480 0.000 0.000 0.261 349 M C 2.175 178.534 176.300 0.098 0.000 1.067 349 M CA 2.381 57.756 55.300 0.124 0.000 1.116 349 M CB -0.163 32.529 32.600 0.154 0.000 1.348 349 M HN 0.130 nan 8.290 nan 0.000 0.407 350 R N 0.019 120.596 120.500 0.129 0.000 2.115 350 R HA -0.040 4.300 4.340 0.000 0.000 0.226 350 R C 1.774 178.063 176.300 -0.019 0.000 1.100 350 R CA 1.581 57.684 56.100 0.005 0.000 0.980 350 R CB -0.758 29.496 30.300 -0.076 0.000 0.875 350 R HN 0.327 nan 8.270 nan 0.000 0.445 351 K N 0.341 120.750 120.400 0.015 0.000 2.062 351 K HA 0.022 4.342 4.320 0.000 0.000 0.205 351 K C 1.851 178.458 176.600 0.011 0.000 1.051 351 K CA 1.082 57.373 56.287 0.007 0.000 0.941 351 K CB 0.060 32.573 32.500 0.022 0.000 0.719 351 K HN 0.002 nan 8.250 nan 0.000 0.440 352 K N 0.613 121.030 120.400 0.028 0.000 2.097 352 K HA -0.005 4.315 4.320 0.000 0.000 0.205 352 K C 2.168 178.774 176.600 0.010 0.000 1.050 352 K CA 1.096 57.399 56.287 0.027 0.000 0.938 352 K CB -0.286 32.241 32.500 0.044 0.000 0.718 352 K HN -0.015 nan 8.250 nan 0.000 0.442 353 S N 0.583 116.282 115.700 -0.002 0.000 2.368 353 S HA -0.101 4.370 4.470 0.000 0.000 0.225 353 S C 2.007 176.587 174.600 -0.034 0.000 1.030 353 S CA 1.690 59.876 58.200 -0.024 0.000 0.999 353 S CB -0.286 62.879 63.200 -0.058 0.000 0.844 353 S HN 0.370 nan 8.310 nan 0.000 0.459 354 T N 2.273 116.802 114.554 -0.040 0.000 2.668 354 T HA -0.108 4.242 4.350 0.000 0.000 0.262 354 T C 1.959 176.645 174.700 -0.024 0.000 1.045 354 T CA 1.198 63.273 62.100 -0.041 0.000 1.152 354 T CB -0.411 68.429 68.868 -0.048 0.000 0.864 354 T HN 0.382 nan 8.240 nan 0.000 0.419 355 Q N 0.976 120.768 119.800 -0.013 0.000 2.096 355 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 355 Q C 1.739 177.737 176.000 -0.004 0.000 0.993 355 Q CA 1.540 57.340 55.803 -0.005 0.000 0.862 355 Q CB -0.265 28.475 28.738 0.004 0.000 0.915 355 Q HN 0.581 nan 8.270 nan 0.000 0.416 356 N N -0.852 117.847 118.700 -0.002 0.000 2.434 356 N HA 0.057 4.797 4.740 0.000 0.000 0.196 356 N C 0.259 175.767 175.510 -0.004 0.000 1.183 356 N CA 0.205 53.256 53.050 0.001 0.000 0.849 356 N CB 0.454 38.945 38.487 0.007 0.000 0.992 356 N HN 0.346 nan 8.380 nan 0.000 0.460 357 G N 1.440 110.233 108.800 -0.010 0.000 2.249 357 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 357 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 357 G C 0.123 175.015 174.900 -0.015 0.000 1.036 357 G CA 0.136 45.228 45.100 -0.014 0.000 0.824 357 G HN 0.224 nan 8.290 nan 0.000 0.504 358 L N -1.370 119.842 121.223 -0.018 0.000 2.475 358 L HA 0.354 4.694 4.340 0.000 0.000 0.253 358 L C 1.876 178.728 176.870 -0.030 0.000 1.198 358 L CA -0.451 54.379 54.840 -0.017 0.000 0.814 358 L CB 0.370 42.421 42.059 -0.014 0.000 1.134 358 L HN 0.027 nan 8.230 nan 0.000 0.478 359 K N -0.447 119.938 120.400 -0.026 0.000 2.361 359 K HA 0.041 4.362 4.320 0.000 0.000 0.196 359 K C 0.358 176.925 176.600 -0.055 0.000 1.039 359 K CA 0.515 56.783 56.287 -0.033 0.000 1.001 359 K CB 0.216 32.706 32.500 -0.017 0.000 0.795 359 K HN 0.824 nan 8.250 nan 0.000 0.495 360 T N -3.257 111.254 114.554 -0.072 0.000 2.865 360 T HA 0.112 4.462 4.350 0.000 0.000 0.294 360 T C 1.034 175.629 174.700 -0.175 0.000 1.119 360 T CA -0.691 61.337 62.100 -0.119 0.000 1.007 360 T CB 1.666 70.472 68.868 -0.105 0.000 1.225 360 T HN 0.023 nan 8.240 nan 0.000 0.515 361 T N -2.120 112.266 114.554 -0.280 0.000 3.072 361 T HA 0.196 4.546 4.350 0.000 0.000 0.266 361 T C 1.422 175.912 174.700 -0.349 0.000 1.127 361 T CA 0.661 62.532 62.100 -0.382 0.000 1.107 361 T CB -0.568 67.860 68.868 -0.735 0.000 0.910 361 T HN 1.028 nan 8.240 nan 0.000 0.513 362 G N 1.049 109.574 108.800 -0.458 0.000 4.178 362 G HA2 0.437 4.397 3.960 0.000 0.000 0.287 362 G HA3 0.437 4.397 3.960 0.000 0.000 0.287 362 G C -0.160 174.541 174.900 -0.332 0.000 1.293 362 G CA -0.732 43.807 45.100 -0.935 0.000 1.393 362 G HN 0.498 nan 8.290 nan 0.000 0.623 363 E N -0.951 119.168 120.200 -0.136 0.000 2.637 363 E HA -0.268 4.082 4.350 0.000 0.000 0.265 363 E C 1.493 178.108 176.600 0.025 0.000 1.073 363 E CA 0.544 56.942 56.400 -0.004 0.000 0.778 363 E CB -1.431 28.318 29.700 0.082 0.000 1.362 363 E HN 1.310 nan 8.360 nan 0.000 0.413 364 G N -0.702 108.092 108.800 -0.010 0.000 2.179 364 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 364 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 364 G C 0.284 175.221 174.900 0.061 0.000 0.977 364 G CA 0.630 45.740 45.100 0.017 0.000 0.641 364 G HN 0.265 nan 8.290 nan 0.000 0.533 365 L N -0.332 120.962 121.223 0.119 0.000 2.352 365 L HA 0.590 4.930 4.340 0.000 0.000 0.269 365 L C 1.503 178.520 176.870 0.245 0.000 1.034 365 L CA -0.449 54.520 54.840 0.216 0.000 0.806 365 L CB 1.373 43.635 42.059 0.338 0.000 1.244 365 L HN 0.222 nan 8.230 nan 0.000 0.447 366 E N 0.925 121.255 120.200 0.217 0.000 2.042 366 E HA -0.025 4.325 4.350 0.000 0.000 0.189 366 E C -0.444 176.180 176.600 0.040 0.000 0.974 366 E CA 0.579 57.013 56.400 0.057 0.000 0.806 366 E CB 0.238 29.925 29.700 -0.021 0.000 0.769 366 E HN 0.488 nan 8.360 nan 0.000 0.451 367 W N -0.454 120.978 121.300 0.220 0.000 2.570 367 W HA 0.614 5.274 4.660 0.000 0.000 0.337 367 W C 0.183 176.435 176.519 -0.444 0.000 1.067 367 W CA -0.403 56.969 57.345 0.045 0.000 1.229 367 W CB 1.924 31.440 29.460 0.093 0.000 1.355 367 W HN 0.094 nan 8.180 nan 0.000 0.555 368 G N 0.156 108.618 108.800 -0.562 0.000 2.708 368 G HA2 0.608 4.568 3.960 0.000 0.000 0.289 368 G HA3 0.608 4.568 3.960 0.000 0.000 0.289 368 G C -2.299 172.250 174.900 -0.586 0.000 1.416 368 G CA -0.780 43.422 45.100 -1.497 0.000 0.829 368 G HN 0.479 nan 8.290 nan 0.000 0.480 369 V N 0.105 119.614 119.914 -0.675 0.000 2.841 369 V HA 0.818 4.938 4.120 0.000 0.000 0.310 369 V C -1.285 174.452 176.094 -0.595 0.000 1.090 369 V CA -0.885 61.066 62.300 -0.582 0.000 0.930 369 V CB 1.773 33.155 31.823 -0.735 0.000 1.014 369 V HN 0.870 nan 8.190 nan 0.000 0.425 370 L N 5.964 126.853 121.223 -0.557 0.000 2.356 370 L HA 0.743 5.083 4.340 0.000 0.000 0.277 370 L C -1.828 174.739 176.870 -0.506 0.000 0.996 370 L CA -0.254 54.362 54.840 -0.374 0.000 0.822 370 L CB 1.630 43.554 42.059 -0.225 0.000 1.256 370 L HN 0.623 nan 8.230 nan 0.000 0.413 371 F N 2.555 122.410 119.950 -0.158 0.000 2.520 371 F HA 0.748 5.275 4.527 0.000 0.000 0.322 371 F C 0.653 176.160 175.800 -0.489 0.000 1.103 371 F CA -0.699 57.120 58.000 -0.303 0.000 0.926 371 F CB 2.292 41.094 39.000 -0.330 0.000 1.154 371 F HN 0.447 nan 8.300 nan 0.000 0.453 372 G N 2.309 110.957 108.800 -0.252 0.000 2.461 372 G HA2 0.667 4.627 3.960 0.000 0.000 0.323 372 G HA3 0.667 4.627 3.960 0.000 0.000 0.323 372 G C -1.882 172.849 174.900 -0.281 0.000 1.229 372 G CA -0.414 44.545 45.100 -0.236 0.000 0.941 372 G HN 0.296 nan 8.290 nan 0.000 0.477 373 F N 0.665 120.764 119.950 0.249 0.000 2.551 373 F HA 0.873 5.401 4.527 0.000 0.000 0.316 373 F C 0.651 176.611 175.800 0.267 0.000 1.089 373 F CA -0.694 57.450 58.000 0.241 0.000 0.915 373 F CB 2.571 41.714 39.000 0.239 0.000 1.186 373 F HN 0.860 nan 8.300 nan 0.000 0.456 374 G N 0.976 110.084 108.800 0.513 0.000 2.427 374 G HA2 0.512 4.472 3.960 0.000 0.000 0.306 374 G HA3 0.512 4.472 3.960 0.000 0.000 0.306 374 G C -3.401 171.763 174.900 0.440 0.000 1.280 374 G CA -1.226 44.176 45.100 0.504 0.000 0.837 374 G HN 0.243 nan 8.290 nan 0.000 0.482 375 P HA 0.299 nan 4.420 nan 0.000 0.261 375 P C 0.847 178.281 177.300 0.223 0.000 1.173 375 P CA 2.074 65.343 63.100 0.282 0.000 0.760 375 P CB 0.796 32.648 31.700 0.254 0.000 0.783 376 G N 2.292 111.161 108.800 0.115 0.000 2.425 376 G HA2 -0.175 3.785 3.960 0.000 0.000 0.177 376 G HA3 -0.175 3.785 3.960 0.000 0.000 0.177 376 G C -0.038 174.878 174.900 0.026 0.000 0.999 376 G CA -0.575 44.555 45.100 0.050 0.000 0.723 376 G HN 0.582 nan 8.290 nan 0.000 0.491 377 L N 3.008 124.251 121.223 0.035 0.000 2.737 377 L HA 0.310 4.650 4.340 0.000 0.000 0.279 377 L C 0.227 177.104 176.870 0.011 0.000 1.200 377 L CA 0.894 55.764 54.840 0.050 0.000 0.952 377 L CB 0.372 42.461 42.059 0.049 0.000 1.240 377 L HN 0.189 nan 8.230 nan 0.000 0.486 378 T N 6.636 121.181 114.554 -0.015 0.000 2.867 378 T HA 0.567 4.917 4.350 0.000 0.000 0.282 378 T C -0.113 174.572 174.700 -0.026 0.000 1.000 378 T CA -0.295 61.697 62.100 -0.180 0.000 1.042 378 T CB 1.141 69.579 68.868 -0.717 0.000 0.973 378 T HN 0.372 nan 8.240 nan 0.000 0.465 379 I N 2.833 123.398 120.570 -0.007 0.000 2.410 379 I HA 0.315 4.485 4.170 0.000 0.000 0.286 379 I C 0.097 176.246 176.117 0.054 0.000 1.009 379 I CA -0.796 60.592 61.300 0.146 0.000 1.111 379 I CB 1.560 39.695 38.000 0.224 0.000 1.262 379 I HN 0.403 nan 8.210 nan 0.000 0.443 380 E N 4.724 124.958 120.200 0.057 0.000 2.216 380 E HA 0.450 4.801 4.350 0.000 0.000 0.279 380 E C -0.791 175.861 176.600 0.086 0.000 0.997 380 E CA -0.362 56.051 56.400 0.022 0.000 0.817 380 E CB 2.313 32.024 29.700 0.019 0.000 1.096 380 E HN 0.429 nan 8.360 nan 0.000 0.393 381 T N 1.525 116.084 114.554 0.009 0.000 2.824 381 T HA 0.434 4.784 4.350 0.000 0.000 0.282 381 T C -0.475 174.129 174.700 -0.160 0.000 0.993 381 T CA -0.562 61.487 62.100 -0.085 0.000 0.967 381 T CB 1.383 70.311 68.868 0.100 0.000 0.960 381 T HN 0.094 nan 8.240 nan 0.000 0.441 382 V N 3.566 123.337 119.914 -0.239 0.000 2.525 382 V HA 0.408 4.528 4.120 0.000 0.000 0.299 382 V C -0.197 175.798 176.094 -0.165 0.000 1.034 382 V CA -0.856 61.349 62.300 -0.159 0.000 0.863 382 V CB 1.966 33.699 31.823 -0.151 0.000 0.999 382 V HN 0.726 nan 8.190 nan 0.000 0.423 383 V N 6.722 126.612 119.914 -0.040 0.000 2.432 383 V HA 0.470 4.590 4.120 0.000 0.000 0.275 383 V C -0.036 176.099 176.094 0.068 0.000 1.043 383 V CA -0.178 62.093 62.300 -0.048 0.000 0.925 383 V CB 1.329 33.077 31.823 -0.124 0.000 0.985 383 V HN 0.621 nan 8.190 nan 0.000 0.466 384 L N 5.059 126.320 121.223 0.065 0.000 2.333 384 L HA 0.700 5.040 4.340 0.000 0.000 0.269 384 L C -0.107 176.865 176.870 0.169 0.000 1.010 384 L CA -0.741 54.169 54.840 0.117 0.000 0.818 384 L CB 2.169 44.274 42.059 0.076 0.000 1.306 384 L HN 0.543 nan 8.230 nan 0.000 0.430 385 R N 0.660 121.211 120.500 0.085 0.000 2.562 385 R HA 0.511 4.852 4.340 0.000 0.000 0.298 385 R C -0.239 176.168 176.300 0.178 0.000 0.961 385 R CA -0.396 55.601 56.100 -0.171 0.000 0.881 385 R CB 1.840 31.761 30.300 -0.633 0.000 1.159 385 R HN 0.833 nan 8.270 nan 0.000 0.450 386 S N 1.694 117.530 115.700 0.226 0.000 2.641 386 S HA 0.417 4.887 4.470 0.000 0.000 0.261 386 S C -0.095 174.438 174.600 -0.112 0.000 1.257 386 S CA -0.696 57.548 58.200 0.073 0.000 0.983 386 S CB 1.364 64.530 63.200 -0.055 0.000 0.990 386 S HN 0.287 nan 8.310 nan 0.000 0.572 387 V N 0.573 120.354 119.914 -0.222 0.000 2.769 387 V HA 0.717 4.838 4.120 0.000 0.000 0.312 387 V C 0.469 176.464 176.094 -0.165 0.000 1.061 387 V CA -0.807 61.384 62.300 -0.182 0.000 0.931 387 V CB 1.523 33.224 31.823 -0.203 0.000 1.010 387 V HN 1.234 nan 8.190 nan 0.000 0.433 388 A N 3.572 126.323 122.820 -0.115 0.000 2.511 388 A HA 0.592 4.912 4.320 0.000 0.000 0.242 388 A C -0.008 177.518 177.584 -0.097 0.000 1.069 388 A CA 0.255 52.238 52.037 -0.091 0.000 0.763 388 A CB -0.457 18.505 19.000 -0.064 0.000 1.001 388 A HN 1.020 nan 8.150 nan 0.000 0.498 389 I N 0.000 120.517 120.570 -0.088 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.251 61.300 -0.082 0.000 1.566 389 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494