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 3aej_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.588 177.584 0.007 0.000 1.274 3 A CA 0.000 52.040 52.037 0.005 0.000 0.836 3 A CB 0.000 19.003 19.000 0.004 0.000 0.831 4 Q N 1.371 121.175 119.800 0.007 0.000 2.300 4 Q HA 0.219 4.560 4.340 0.001 0.000 0.280 4 Q C -0.043 175.966 176.000 0.014 0.000 1.033 4 Q CA 0.306 56.117 55.803 0.012 0.000 0.903 4 Q CB 0.464 29.210 28.738 0.013 0.000 1.195 4 Q HN 0.724 nan 8.270 nan 0.000 0.386 5 D N 2.521 122.933 120.400 0.020 0.000 2.362 5 D HA -0.030 4.610 4.640 0.001 0.000 0.242 5 D C 0.788 177.098 176.300 0.015 0.000 1.132 5 D CA -0.240 53.770 54.000 0.017 0.000 0.907 5 D CB 0.691 41.504 40.800 0.022 0.000 1.195 5 D HN 0.614 nan 8.370 nan 0.000 0.429 6 I N 1.837 122.408 120.570 0.002 0.000 2.493 6 I HA -0.180 3.991 4.170 0.001 0.000 0.254 6 I C 2.116 178.227 176.117 -0.010 0.000 1.160 6 I CA 1.494 62.787 61.300 -0.012 0.000 1.445 6 I CB -0.541 37.439 38.000 -0.034 0.000 1.086 6 I HN 0.718 nan 8.210 nan 0.000 0.433 7 T N -2.908 111.646 114.554 -0.001 0.000 2.684 7 T HA -0.196 4.154 4.350 0.001 0.000 0.267 7 T C 1.883 176.595 174.700 0.020 0.000 1.036 7 T CA 2.129 64.231 62.100 0.003 0.000 1.148 7 T CB -1.358 67.518 68.868 0.013 0.000 0.863 7 T HN 0.307 nan 8.240 nan 0.000 0.436 8 T N 1.956 116.544 114.554 0.056 0.000 2.746 8 T HA -0.099 4.251 4.350 0.001 0.000 0.267 8 T C 2.290 177.072 174.700 0.136 0.000 1.039 8 T CA 1.833 64.013 62.100 0.134 0.000 1.142 8 T CB -1.038 67.908 68.868 0.130 0.000 0.866 8 T HN 0.544 nan 8.240 nan 0.000 0.444 9 T N 2.636 117.230 114.554 0.067 0.000 2.684 9 T HA -0.003 4.347 4.350 0.001 0.000 0.267 9 T C 1.989 176.696 174.700 0.012 0.000 1.036 9 T CA 1.015 63.141 62.100 0.043 0.000 1.148 9 T CB -0.537 68.337 68.868 0.009 0.000 0.863 9 T HN 0.246 nan 8.240 nan 0.000 0.436 10 L N 0.278 121.490 121.223 -0.017 0.000 2.141 10 L HA 0.050 4.391 4.340 0.001 0.000 0.209 10 L C 2.302 179.127 176.870 -0.075 0.000 1.094 10 L CA 0.869 55.682 54.840 -0.044 0.000 0.763 10 L CB -0.461 41.571 42.059 -0.044 0.000 0.908 10 L HN 0.255 nan 8.230 nan 0.000 0.437 11 L N -1.373 119.783 121.223 -0.111 0.000 2.418 11 L HA -0.036 4.305 4.340 0.001 0.000 0.218 11 L C 0.523 177.094 176.870 -0.497 0.000 1.125 11 L CA 0.393 55.067 54.840 -0.276 0.000 0.835 11 L CB -0.166 41.711 42.059 -0.303 0.000 0.953 11 L HN 0.331 nan 8.230 nan 0.000 0.454 12 H N -0.097 118.978 119.070 0.007 0.000 2.348 12 H HA 0.323 4.880 4.556 0.001 0.000 0.232 12 H C -2.283 173.035 175.328 -0.018 0.000 1.419 12 H CA -1.914 54.141 56.048 0.011 0.000 1.416 12 H CB 0.268 30.047 29.762 0.029 0.000 1.510 12 H HN 0.030 nan 8.280 nan 0.000 0.507 13 P HA 0.060 nan 4.420 nan 0.000 0.275 13 P C 0.406 177.688 177.300 -0.030 0.000 1.228 13 P CA -0.466 62.619 63.100 -0.025 0.000 0.786 13 P CB 1.434 33.091 31.700 -0.073 0.000 0.927 14 K N 1.002 121.379 120.400 -0.038 0.000 2.187 14 K HA 0.568 4.888 4.320 0.001 0.000 0.247 14 K C 0.260 176.820 176.600 -0.067 0.000 1.019 14 K CA -0.349 55.913 56.287 -0.041 0.000 0.893 14 K CB -0.183 32.297 32.500 -0.033 0.000 1.025 14 K HN 0.749 nan 8.250 nan 0.000 0.500 15 G N 0.885 109.652 108.800 -0.055 0.000 2.587 15 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 15 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 15 G C -1.708 173.157 174.900 -0.058 0.000 1.236 15 G CA -0.677 44.396 45.100 -0.046 0.000 0.820 15 G HN 0.712 nan 8.290 nan 0.000 0.645 16 D N 0.332 120.729 120.400 -0.005 0.000 2.304 16 D HA 0.525 5.165 4.640 0.001 0.000 0.247 16 D C 0.846 177.151 176.300 0.008 0.000 1.089 16 D CA 0.174 54.172 54.000 -0.003 0.000 0.910 16 D CB 0.371 41.190 40.800 0.032 0.000 1.199 16 D HN 0.542 nan 8.370 nan 0.000 0.426 17 H N -0.607 118.503 119.070 0.067 0.000 2.690 17 H HA 0.323 4.879 4.556 0.001 0.000 0.365 17 H C -0.329 174.979 175.328 -0.034 0.000 1.142 17 H CA -0.296 55.777 56.048 0.043 0.000 1.417 17 H CB 0.635 30.405 29.762 0.015 0.000 1.446 17 H HN -0.005 nan 8.280 nan 0.000 0.599 18 V N 4.887 124.824 119.914 0.038 0.000 2.350 18 V HA 0.023 4.144 4.120 0.001 0.000 0.276 18 V C 0.554 176.645 176.094 -0.005 0.000 1.028 18 V CA -0.430 61.855 62.300 -0.026 0.000 0.860 18 V CB 0.631 32.374 31.823 -0.134 0.000 0.990 18 V HN 0.788 nan 8.190 nan 0.000 0.453 19 L N 6.101 127.336 121.223 0.020 0.000 3.781 19 L HA -0.283 4.058 4.340 0.001 0.000 0.426 19 L C 1.011 177.988 176.870 0.180 0.000 1.197 19 L CA 0.510 55.404 54.840 0.090 0.000 0.907 19 L CB -1.595 40.498 42.059 0.057 0.000 1.812 19 L HN 1.080 nan 8.230 nan 0.000 0.956 20 H N -2.654 116.445 119.070 0.048 0.000 3.179 20 H HA -0.182 4.374 4.556 0.001 0.000 0.250 20 H C 1.100 176.427 175.328 -0.002 0.000 1.142 20 H CA 1.123 57.184 56.048 0.022 0.000 1.165 20 H CB -1.050 28.713 29.762 0.002 0.000 1.253 20 H HN 0.534 nan 8.280 nan 0.000 0.325 21 S N -0.408 115.353 115.700 0.101 0.000 2.549 21 S HA -0.035 4.436 4.470 0.001 0.000 0.283 21 S C 1.554 176.233 174.600 0.131 0.000 1.320 21 S CA 0.084 58.337 58.200 0.088 0.000 1.058 21 S CB 0.719 63.938 63.200 0.031 0.000 0.882 21 S HN 0.549 nan 8.310 nan 0.000 0.498 22 H N 3.863 122.954 119.070 0.034 0.000 2.294 22 H HA 0.158 4.715 4.556 0.001 0.000 0.306 22 H C 0.933 176.372 175.328 0.185 0.000 1.065 22 H CA 1.069 57.147 56.048 0.050 0.000 1.343 22 H CB -0.304 29.471 29.762 0.023 0.000 1.396 22 H HN 0.728 nan 8.280 nan 0.000 0.506 23 A N 0.766 123.642 122.820 0.092 0.000 2.401 23 A HA 0.133 4.453 4.320 0.001 0.000 0.259 23 A C -0.999 176.698 177.584 0.189 0.000 1.103 23 A CA -0.280 51.821 52.037 0.106 0.000 0.789 23 A CB -0.388 18.725 19.000 0.189 0.000 1.035 23 A HN 0.531 nan 8.150 nan 0.000 0.491 24 Y N 3.641 124.021 120.300 0.133 0.000 2.544 24 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 24 Y C -1.788 174.229 175.900 0.196 0.000 1.136 24 Y CA -1.035 57.168 58.100 0.171 0.000 1.417 24 Y CB 0.269 38.819 38.460 0.150 0.000 1.229 24 Y HN 0.522 nan 8.280 nan 0.000 0.532 25 P HA 0.068 nan 4.420 nan 0.000 0.269 25 P C -0.825 176.485 177.300 0.017 0.000 1.215 25 P CA 0.161 63.170 63.100 -0.151 0.000 0.780 25 P CB 0.541 31.975 31.700 -0.442 0.000 0.898 26 I N 2.337 122.819 120.570 -0.146 0.000 2.308 26 I HA 0.136 4.306 4.170 0.001 0.000 0.293 26 I C 0.183 176.213 176.117 -0.145 0.000 1.078 26 I CA -0.159 61.094 61.300 -0.079 0.000 1.292 26 I CB -0.293 37.552 38.000 -0.258 0.000 1.423 26 I HN 0.239 nan 8.210 nan 0.000 0.493 27 F N 4.977 124.933 119.950 0.010 0.000 2.661 27 F HA 0.129 4.656 4.527 -0.000 0.000 0.356 27 F C 1.161 176.922 175.800 -0.065 0.000 1.244 27 F CA -0.330 57.657 58.000 -0.020 0.000 1.290 27 F CB -0.018 39.015 39.000 0.055 0.000 1.677 27 F HN 0.472 nan 8.300 nan 0.000 0.649 28 Q N 2.316 122.098 119.800 -0.030 0.000 3.004 28 Q HA 0.118 4.458 4.340 0.001 0.000 0.256 28 Q C -0.173 175.769 176.000 -0.097 0.000 1.387 28 Q CA 0.143 55.909 55.803 -0.061 0.000 0.962 28 Q CB 0.021 28.701 28.738 -0.096 0.000 1.676 28 Q HN 0.409 nan 8.270 nan 0.000 0.568 29 T N -0.488 114.002 114.554 -0.106 0.000 2.903 29 T HA 0.466 4.816 4.350 0.001 0.000 0.299 29 T C 0.701 175.250 174.700 -0.250 0.000 1.093 29 T CA 0.061 62.034 62.100 -0.212 0.000 1.002 29 T CB 1.234 69.888 68.868 -0.356 0.000 1.127 29 T HN 0.452 nan 8.240 nan 0.000 0.488 30 S N 2.113 117.653 115.700 -0.266 0.000 2.398 30 S HA 0.232 4.702 4.470 0.001 0.000 0.220 30 S C 1.058 175.417 174.600 -0.401 0.000 1.046 30 S CA 0.534 58.548 58.200 -0.311 0.000 0.953 30 S CB -0.270 62.840 63.200 -0.150 0.000 0.856 30 S HN 0.751 nan 8.310 nan 0.000 0.506 31 T N -0.055 114.347 114.554 -0.253 0.000 2.883 31 T HA 0.704 5.055 4.350 0.001 0.000 0.284 31 T C -1.932 172.546 174.700 -0.370 0.000 1.041 31 T CA -0.861 61.197 62.100 -0.069 0.000 1.007 31 T CB 0.963 69.915 68.868 0.141 0.000 1.220 31 T HN 0.205 nan 8.240 nan 0.000 0.552 32 F N 0.431 120.340 119.950 -0.069 0.000 2.576 32 F HA 0.545 5.073 4.527 0.002 0.000 0.313 32 F C 0.261 175.863 175.800 -0.331 0.000 1.078 32 F CA -0.810 57.117 58.000 -0.123 0.000 0.921 32 F CB 1.363 40.341 39.000 -0.036 0.000 1.232 32 F HN 0.567 nan 8.300 nan 0.000 0.459 33 C N 2.239 121.511 119.300 -0.047 0.000 2.539 33 C HA 0.526 4.986 4.460 0.001 0.000 0.392 33 C C -0.307 174.627 174.990 -0.093 0.000 1.269 33 C CA -0.746 58.186 59.018 -0.143 0.000 2.250 33 C CB -0.520 27.217 27.740 -0.005 0.000 2.584 33 C HN 0.412 nan 8.230 nan 0.000 0.589 34 F N 1.142 121.172 119.950 0.134 0.000 2.458 34 F HA 0.309 4.836 4.527 0.001 0.000 0.330 34 F C 1.295 177.146 175.800 0.085 0.000 1.082 34 F CA -0.832 57.235 58.000 0.112 0.000 0.995 34 F CB 0.545 39.614 39.000 0.115 0.000 1.170 34 F HN 0.559 nan 8.300 nan 0.000 0.478 35 D N 0.116 120.685 120.400 0.281 0.000 2.149 35 D HA -0.025 4.615 4.640 0.001 0.000 0.201 35 D C 0.601 176.984 176.300 0.138 0.000 0.972 35 D CA 1.246 55.345 54.000 0.164 0.000 0.835 35 D CB 0.228 41.101 40.800 0.120 0.000 0.966 35 D HN 0.456 nan 8.370 nan 0.000 0.476 36 S N -1.933 113.851 115.700 0.141 0.000 2.656 36 S HA 0.269 4.739 4.470 0.001 0.000 0.273 36 S C 0.991 175.634 174.600 0.070 0.000 1.168 36 S CA -0.100 58.156 58.200 0.092 0.000 0.817 36 S CB 1.484 64.715 63.200 0.050 0.000 1.146 36 S HN 0.043 nan 8.310 nan 0.000 0.475 37 T N -1.502 113.077 114.554 0.042 0.000 2.746 37 T HA -0.157 4.194 4.350 0.001 0.000 0.267 37 T C 1.683 176.348 174.700 -0.060 0.000 1.039 37 T CA 1.817 63.919 62.100 0.004 0.000 1.142 37 T CB -0.664 68.209 68.868 0.010 0.000 0.866 37 T HN 0.550 nan 8.240 nan 0.000 0.444 38 Q N 0.788 120.563 119.800 -0.041 0.000 2.119 38 Q HA -0.045 4.295 4.340 0.001 0.000 0.201 38 Q C 2.509 178.460 176.000 -0.083 0.000 0.972 38 Q CA 1.375 57.146 55.803 -0.053 0.000 0.847 38 Q CB -0.530 28.191 28.738 -0.027 0.000 0.903 38 Q HN 0.618 nan 8.270 nan 0.000 0.433 39 Q N -0.891 118.863 119.800 -0.077 0.000 2.124 39 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 39 Q C 1.726 177.571 176.000 -0.258 0.000 0.977 39 Q CA 1.666 57.414 55.803 -0.092 0.000 0.850 39 Q CB -0.360 28.376 28.738 -0.004 0.000 0.901 39 Q HN 0.516 nan 8.270 nan 0.000 0.429 40 G N 0.117 108.612 108.800 -0.508 0.000 2.403 40 G HA2 -0.110 3.851 3.960 0.001 0.000 0.216 40 G HA3 -0.110 3.851 3.960 0.001 0.000 0.216 40 G C 1.501 176.127 174.900 -0.456 0.000 1.154 40 G CA 0.843 45.204 45.100 -1.232 0.000 0.784 40 G HN 0.472 nan 8.290 nan 0.000 0.538 41 A N 1.059 123.743 122.820 -0.228 0.000 1.930 41 A HA -0.015 4.305 4.320 0.001 0.000 0.217 41 A C 2.057 179.629 177.584 -0.019 0.000 1.175 41 A CA 2.075 54.066 52.037 -0.077 0.000 0.627 41 A CB -0.336 18.616 19.000 -0.080 0.000 0.815 41 A HN 0.261 nan 8.150 nan 0.000 0.443 42 D N -0.043 120.317 120.400 -0.066 0.000 2.144 42 D HA -0.071 4.570 4.640 0.001 0.000 0.200 42 D C 1.874 178.146 176.300 -0.045 0.000 0.978 42 D CA 0.821 54.794 54.000 -0.047 0.000 0.833 42 D CB -0.260 40.507 40.800 -0.056 0.000 0.961 42 D HN 0.431 nan 8.370 nan 0.000 0.470 43 L N -0.653 120.518 121.223 -0.087 0.000 2.141 43 L HA -0.105 4.236 4.340 0.001 0.000 0.209 43 L C 2.080 178.870 176.870 -0.133 0.000 1.094 43 L CA 0.646 55.413 54.840 -0.123 0.000 0.763 43 L CB -0.271 41.694 42.059 -0.157 0.000 0.908 43 L HN -0.000 nan 8.230 nan 0.000 0.437 44 F N -0.939 118.959 119.950 -0.086 0.000 2.259 44 F HA -0.173 4.354 4.527 0.000 0.000 0.298 44 F C 2.489 178.262 175.800 -0.044 0.000 1.088 44 F CA 1.171 59.145 58.000 -0.043 0.000 1.358 44 F CB -0.135 38.837 39.000 -0.046 0.000 1.040 44 F HN -0.014 nan 8.300 nan 0.000 0.505 45 M N -1.091 118.577 119.600 0.113 0.000 2.492 45 M HA 0.109 4.590 4.480 0.001 0.000 0.262 45 M C 1.507 177.807 176.300 0.001 0.000 1.090 45 M CA 1.296 56.622 55.300 0.044 0.000 1.110 45 M CB 0.054 32.664 32.600 0.016 0.000 1.407 45 M HN 0.304 nan 8.290 nan 0.000 0.470 46 G N 0.668 109.456 108.800 -0.021 0.000 2.184 46 G HA2 -0.196 3.765 3.960 0.001 0.000 0.206 46 G HA3 -0.196 3.765 3.960 0.001 0.000 0.206 46 G C -0.045 174.822 174.900 -0.054 0.000 0.995 46 G CA -0.321 44.751 45.100 -0.047 0.000 0.651 46 G HN 0.386 nan 8.290 nan 0.000 0.511 47 K N 0.784 121.155 120.400 -0.048 0.000 2.172 47 K HA 0.557 4.877 4.320 0.001 0.000 0.276 47 K C 0.885 177.449 176.600 -0.059 0.000 1.013 47 K CA 0.425 56.683 56.287 -0.048 0.000 0.913 47 K CB 1.403 33.880 32.500 -0.037 0.000 1.055 47 K HN 1.393 nan 8.250 nan 0.000 0.461 48 G N 1.840 110.606 108.800 -0.058 0.000 2.760 48 G HA2 -0.175 3.786 3.960 0.001 0.000 0.246 48 G HA3 -0.175 3.786 3.960 0.001 0.000 0.246 48 G C -1.244 173.605 174.900 -0.085 0.000 1.359 48 G CA -0.816 44.248 45.100 -0.060 0.000 0.861 48 G HN 0.514 nan 8.290 nan 0.000 0.541 49 E N -0.024 120.126 120.200 -0.083 0.000 2.222 49 E HA 0.637 4.987 4.350 0.001 0.000 0.267 49 E C 0.671 177.205 176.600 -0.110 0.000 0.884 49 E CA -0.227 56.097 56.400 -0.126 0.000 0.764 49 E CB 1.476 31.114 29.700 -0.104 0.000 1.169 49 E HN 1.432 nan 8.360 nan 0.000 0.413 50 G N 1.841 110.527 108.800 -0.191 0.000 2.293 50 G HA2 0.010 3.970 3.960 0.001 0.000 0.180 50 G HA3 0.010 3.970 3.960 0.001 0.000 0.180 50 G C 0.111 174.644 174.900 -0.612 0.000 1.517 50 G CA -0.128 44.716 45.100 -0.427 0.000 0.645 50 G HN 0.386 nan 8.290 nan 0.000 1.119 51 H N -0.216 118.677 119.070 -0.294 0.000 2.529 51 H HA 0.645 5.201 4.556 0.000 0.000 0.348 51 H C 0.371 175.519 175.328 -0.300 0.000 1.152 51 H CA -0.216 55.500 56.048 -0.553 0.000 1.202 51 H CB 2.759 31.729 29.762 -1.320 0.000 1.562 51 H HN 0.092 nan 8.280 nan 0.000 0.515 52 I N 0.202 120.732 120.570 -0.067 0.000 3.685 52 I HA 0.085 4.255 4.170 0.001 0.000 0.258 52 I C -0.792 175.597 176.117 0.453 0.000 1.135 52 I CA 0.004 61.434 61.300 0.216 0.000 1.436 52 I CB 0.851 38.843 38.000 -0.013 0.000 1.670 52 I HN 0.292 nan 8.210 nan 0.000 0.424 53 Y N 0.202 120.640 120.300 0.229 0.000 2.442 53 Y HA 0.299 4.849 4.550 -0.001 0.000 0.330 53 Y C 0.826 176.863 175.900 0.228 0.000 1.100 53 Y CA -0.835 57.423 58.100 0.264 0.000 1.034 53 Y CB 1.897 40.451 38.460 0.156 0.000 1.285 53 Y HN -0.103 nan 8.280 nan 0.000 0.440 54 S N 3.347 118.949 115.700 -0.163 0.000 2.407 54 S HA -0.233 4.238 4.470 0.001 0.000 0.235 54 S C 1.940 176.517 174.600 -0.037 0.000 1.036 54 S CA 1.965 60.127 58.200 -0.064 0.000 1.013 54 S CB -0.184 62.916 63.200 -0.167 0.000 0.820 54 S HN 0.759 nan 8.310 nan 0.000 0.476 55 R N 0.741 121.225 120.500 -0.025 0.000 2.096 55 R HA 0.007 4.347 4.340 0.001 0.000 0.235 55 R C 1.943 178.317 176.300 0.123 0.000 1.127 55 R CA 1.100 57.272 56.100 0.120 0.000 0.968 55 R CB -0.207 30.268 30.300 0.292 0.000 0.861 55 R HN 0.383 nan 8.270 nan 0.000 0.440 56 L N -1.355 119.967 121.223 0.165 0.000 2.162 56 L HA 0.224 4.565 4.340 0.001 0.000 0.205 56 L C 0.889 177.781 176.870 0.036 0.000 1.086 56 L CA 0.555 55.449 54.840 0.089 0.000 0.778 56 L CB 0.079 42.177 42.059 0.064 0.000 0.928 56 L HN 0.320 nan 8.230 nan 0.000 0.446 57 G N 0.107 108.936 108.800 0.049 0.000 2.596 57 G HA2 0.132 4.092 3.960 0.001 0.000 0.300 57 G HA3 0.132 4.092 3.960 0.001 0.000 0.300 57 G C -1.913 173.027 174.900 0.067 0.000 1.370 57 G CA -0.524 44.600 45.100 0.040 0.000 1.170 57 G HN -0.074 nan 8.290 nan 0.000 0.594 58 N N 3.034 121.752 118.700 0.031 0.000 2.372 58 N HA 0.442 5.182 4.740 0.001 0.000 0.285 58 N C -1.864 173.593 175.510 -0.088 0.000 1.008 58 N CA -1.950 51.098 53.050 -0.004 0.000 0.880 58 N CB 3.429 41.949 38.487 0.056 0.000 1.239 58 N HN 0.032 nan 8.380 nan 0.000 0.484 59 P HA -0.087 nan 4.420 nan 0.000 0.216 59 P C 1.009 178.276 177.300 -0.055 0.000 1.153 59 P CA 1.647 64.557 63.100 -0.318 0.000 0.858 59 P CB 0.283 31.442 31.700 -0.900 0.000 0.789 60 T N -0.906 113.738 114.554 0.150 0.000 2.777 60 T HA -0.086 4.264 4.350 0.001 0.000 0.266 60 T C 1.850 176.601 174.700 0.086 0.000 1.040 60 T CA 1.253 63.494 62.100 0.234 0.000 1.141 60 T CB -1.050 68.039 68.868 0.368 0.000 0.868 60 T HN -0.095 nan 8.240 nan 0.000 0.444 61 V N 1.603 121.563 119.914 0.076 0.000 2.358 61 V HA -0.148 3.972 4.120 0.001 0.000 0.246 61 V C 2.450 178.579 176.094 0.058 0.000 1.047 61 V CA 1.610 63.960 62.300 0.083 0.000 1.035 61 V CB -0.638 31.216 31.823 0.052 0.000 0.658 61 V HN 0.527 nan 8.190 nan 0.000 0.452 62 E N -0.543 119.649 120.200 -0.013 0.000 2.153 62 E HA -0.223 4.127 4.350 0.001 0.000 0.194 62 E C 2.371 178.905 176.600 -0.108 0.000 0.988 62 E CA 0.811 57.178 56.400 -0.054 0.000 0.811 62 E CB -0.127 29.546 29.700 -0.044 0.000 0.746 62 E HN 0.530 nan 8.360 nan 0.000 0.466 63 Q N -0.124 119.568 119.800 -0.180 0.000 2.084 63 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 63 Q C 2.000 177.944 176.000 -0.093 0.000 0.978 63 Q CA 1.236 56.882 55.803 -0.261 0.000 0.844 63 Q CB -0.196 28.218 28.738 -0.540 0.000 0.898 63 Q HN 0.355 nan 8.270 nan 0.000 0.426 64 F N 1.520 121.386 119.950 -0.139 0.000 2.146 64 F HA -0.154 4.374 4.527 0.001 0.000 0.298 64 F C 2.013 177.770 175.800 -0.073 0.000 1.096 64 F CA 1.260 59.205 58.000 -0.092 0.000 1.275 64 F CB 0.142 39.107 39.000 -0.058 0.000 1.008 64 F HN 0.077 nan 8.300 nan 0.000 0.480 65 E N 0.035 120.102 120.200 -0.221 0.000 2.118 65 E HA -0.260 4.090 4.350 0.001 0.000 0.195 65 E C 2.123 178.574 176.600 -0.249 0.000 0.992 65 E CA 1.241 57.474 56.400 -0.278 0.000 0.804 65 E CB -0.271 29.356 29.700 -0.122 0.000 0.741 65 E HN 0.396 nan 8.360 nan 0.000 0.458 66 E N 0.600 120.687 120.200 -0.188 0.000 2.077 66 E HA -0.177 4.174 4.350 0.001 0.000 0.193 66 E C 2.004 178.504 176.600 -0.167 0.000 0.989 66 E CA 1.120 57.429 56.400 -0.152 0.000 0.800 66 E CB -0.030 29.590 29.700 -0.133 0.000 0.746 66 E HN 0.318 nan 8.360 nan 0.000 0.452 67 M N -0.351 119.126 119.600 -0.206 0.000 2.117 67 M HA -0.160 4.320 4.480 0.001 0.000 0.262 67 M C 2.390 178.551 176.300 -0.231 0.000 1.065 67 M CA 1.060 56.247 55.300 -0.188 0.000 1.114 67 M CB -0.189 32.322 32.600 -0.148 0.000 1.361 67 M HN -0.044 nan 8.290 nan 0.000 0.408 68 V N -0.502 119.188 119.914 -0.374 0.000 2.307 68 V HA -0.295 3.825 4.120 0.001 0.000 0.245 68 V C 2.425 178.416 176.094 -0.171 0.000 1.045 68 V CA 1.762 63.871 62.300 -0.317 0.000 1.024 68 V CB -0.716 30.843 31.823 -0.440 0.000 0.651 68 V HN 0.678 nan 8.190 nan 0.000 0.449 69 C N 1.115 120.322 119.300 -0.155 0.000 2.403 69 C HA -0.164 4.296 4.460 0.001 0.000 0.279 69 C C 3.298 178.246 174.990 -0.070 0.000 1.269 69 C CA 1.634 60.599 59.018 -0.088 0.000 1.774 69 C CB -1.193 26.497 27.740 -0.082 0.000 1.993 69 C HN 0.786 nan 8.230 nan 0.000 0.496 70 S N 0.783 116.432 115.700 -0.085 0.000 2.414 70 S HA -0.042 4.428 4.470 0.001 0.000 0.227 70 S C 1.451 176.019 174.600 -0.053 0.000 1.022 70 S CA 1.566 59.729 58.200 -0.063 0.000 0.958 70 S CB -0.636 62.526 63.200 -0.063 0.000 0.797 70 S HN 0.634 nan 8.310 nan 0.000 0.493 71 I N 1.648 122.177 120.570 -0.067 0.000 2.406 71 I HA 0.078 4.249 4.170 0.001 0.000 0.249 71 I C 2.528 178.624 176.117 -0.034 0.000 1.122 71 I CA 0.846 62.111 61.300 -0.057 0.000 1.431 71 I CB -0.472 37.479 38.000 -0.083 0.000 1.087 71 I HN 0.097 nan 8.210 nan 0.000 0.424 72 E N 1.466 121.650 120.200 -0.027 0.000 2.152 72 E HA -0.015 4.335 4.350 0.001 0.000 0.192 72 E C 1.672 178.274 176.600 0.002 0.000 0.983 72 E CA 1.044 57.447 56.400 0.005 0.000 0.818 72 E CB -0.273 29.441 29.700 0.023 0.000 0.758 72 E HN 0.564 nan 8.360 nan 0.000 0.467 73 G N 1.420 110.213 108.800 -0.011 0.000 2.212 73 G HA2 -0.217 3.743 3.960 0.001 0.000 0.255 73 G HA3 -0.217 3.743 3.960 0.001 0.000 0.255 73 G C 0.277 175.174 174.900 -0.006 0.000 1.062 73 G CA 0.350 45.445 45.100 -0.009 0.000 0.815 73 G HN 0.518 nan 8.290 nan 0.000 0.497 74 A N -0.741 122.074 122.820 -0.007 0.000 2.242 74 A HA 0.966 5.286 4.320 0.001 0.000 0.304 74 A C 1.540 179.121 177.584 -0.005 0.000 1.100 74 A CA 0.496 52.533 52.037 0.000 0.000 0.860 74 A CB 0.821 19.826 19.000 0.008 0.000 1.168 74 A HN 1.671 nan 8.150 nan 0.000 0.503 75 A N -0.915 121.906 122.820 0.002 0.000 2.081 75 A HA 0.513 4.834 4.320 0.001 0.000 0.214 75 A C 1.033 178.615 177.584 -0.003 0.000 1.158 75 A CA 1.334 53.370 52.037 -0.000 0.000 0.724 75 A CB -0.385 18.619 19.000 0.007 0.000 0.826 75 A HN 2.141 nan 8.150 nan 0.000 0.463 76 G N -2.303 106.500 108.800 0.004 0.000 2.547 76 G HA2 0.490 4.451 3.960 0.001 0.000 0.291 76 G HA3 0.490 4.451 3.960 0.001 0.000 0.291 76 G C -1.286 173.619 174.900 0.009 0.000 1.471 76 G CA -0.013 45.087 45.100 -0.001 0.000 0.798 76 G HN 0.242 nan 8.290 nan 0.000 0.504 77 S N -1.238 114.455 115.700 -0.012 0.000 2.548 77 S HA 0.880 5.350 4.470 0.001 0.000 0.286 77 S C -0.308 174.284 174.600 -0.013 0.000 1.098 77 S CA -0.088 58.109 58.200 -0.005 0.000 0.930 77 S CB 1.878 65.037 63.200 -0.068 0.000 1.070 77 S HN 1.689 nan 8.310 nan 0.000 0.480 78 A N 1.401 124.236 122.820 0.026 0.000 2.343 78 A HA 0.854 5.175 4.320 0.001 0.000 0.308 78 A C -0.312 177.148 177.584 -0.207 0.000 1.092 78 A CA -0.662 51.305 52.037 -0.116 0.000 0.751 78 A CB 0.922 19.869 19.000 -0.089 0.000 1.203 78 A HN 1.016 nan 8.150 nan 0.000 0.452 79 A N 1.737 124.383 122.820 -0.291 0.000 2.303 79 A HA 0.898 5.218 4.320 0.001 0.000 0.317 79 A C -0.808 176.505 177.584 -0.452 0.000 1.149 79 A CA -0.192 51.782 52.037 -0.105 0.000 0.822 79 A CB 0.225 19.323 19.000 0.163 0.000 1.131 79 A HN 0.756 nan 8.150 nan 0.000 0.493 80 F N -0.492 119.549 119.950 0.151 0.000 2.650 80 F HA 0.538 5.065 4.527 0.000 0.000 0.320 80 F C 1.469 177.321 175.800 0.087 0.000 1.091 80 F CA -0.047 58.020 58.000 0.112 0.000 0.962 80 F CB 1.936 41.005 39.000 0.115 0.000 1.363 80 F HN 0.614 nan 8.300 nan 0.000 0.482 81 G N -0.331 108.633 108.800 0.275 0.000 2.534 81 G HA2 0.254 4.215 3.960 0.001 0.000 0.217 81 G HA3 0.254 4.215 3.960 0.001 0.000 0.217 81 G C -0.021 174.961 174.900 0.135 0.000 1.128 81 G CA 0.930 46.123 45.100 0.155 0.000 0.784 81 G HN 0.650 nan 8.290 nan 0.000 0.542 82 S N -3.282 112.520 115.700 0.170 0.000 2.587 82 S HA 0.534 5.004 4.470 0.001 0.000 0.269 82 S C 1.056 175.726 174.600 0.117 0.000 1.154 82 S CA 0.272 58.541 58.200 0.115 0.000 0.824 82 S CB 1.097 64.343 63.200 0.077 0.000 1.118 82 S HN 0.370 nan 8.310 nan 0.000 0.462 83 G N 0.803 109.650 108.800 0.079 0.000 2.442 83 G HA2 -0.112 3.848 3.960 0.001 0.000 0.219 83 G HA3 -0.112 3.848 3.960 0.001 0.000 0.219 83 G C 1.126 176.036 174.900 0.016 0.000 1.141 83 G CA 1.025 46.160 45.100 0.059 0.000 0.763 83 G HN 0.561 nan 8.290 nan 0.000 0.554 84 M N 1.236 120.853 119.600 0.028 0.000 2.296 84 M HA 0.044 4.525 4.480 0.001 0.000 0.265 84 M C 2.719 178.995 176.300 -0.040 0.000 1.064 84 M CA 0.879 56.189 55.300 0.016 0.000 1.109 84 M CB -1.510 31.124 32.600 0.057 0.000 1.396 84 M HN 0.263 nan 8.290 nan 0.000 0.430 85 G N -0.145 108.631 108.800 -0.040 0.000 2.402 85 G HA2 -0.038 3.922 3.960 0.001 0.000 0.216 85 G HA3 -0.038 3.922 3.960 0.001 0.000 0.216 85 G C 1.663 176.219 174.900 -0.573 0.000 1.162 85 G CA 1.028 46.064 45.100 -0.105 0.000 0.777 85 G HN 0.532 nan 8.290 nan 0.000 0.539 86 A N 0.586 123.038 122.820 -0.612 0.000 1.929 86 A HA 0.146 4.466 4.320 0.001 0.000 0.216 86 A C 2.377 179.735 177.584 -0.377 0.000 1.176 86 A CA 1.056 52.585 52.037 -0.846 0.000 0.628 86 A CB -0.279 18.592 19.000 -0.215 0.000 0.816 86 A HN 0.362 nan 8.150 nan 0.000 0.444 87 I N -0.249 120.229 120.570 -0.153 0.000 2.202 87 I HA -0.210 3.961 4.170 0.001 0.000 0.242 87 I C 2.673 178.767 176.117 -0.037 0.000 1.091 87 I CA 1.409 62.701 61.300 -0.013 0.000 1.368 87 I CB -0.295 37.701 38.000 -0.007 0.000 1.058 87 I HN 0.212 nan 8.210 nan 0.000 0.410 88 S N 0.362 116.012 115.700 -0.083 0.000 2.368 88 S HA -0.159 4.311 4.470 0.001 0.000 0.225 88 S C 2.086 176.549 174.600 -0.229 0.000 1.030 88 S CA 1.760 59.923 58.200 -0.062 0.000 0.999 88 S CB -0.231 62.976 63.200 0.012 0.000 0.844 88 S HN 0.380 nan 8.310 nan 0.000 0.459 89 S N 1.170 116.705 115.700 -0.275 0.000 2.522 89 S HA 0.095 4.565 4.470 0.001 0.000 0.227 89 S C 1.745 176.199 174.600 -0.242 0.000 0.986 89 S CA 0.351 58.337 58.200 -0.356 0.000 0.929 89 S CB -0.037 63.117 63.200 -0.077 0.000 0.769 89 S HN 0.410 nan 8.310 nan 0.000 0.529 90 S N 0.851 116.500 115.700 -0.086 0.000 2.503 90 S HA 0.019 4.489 4.470 0.001 0.000 0.217 90 S C 2.012 176.761 174.600 0.248 0.000 0.999 90 S CA 0.842 59.138 58.200 0.159 0.000 0.914 90 S CB 0.127 63.431 63.200 0.173 0.000 0.782 90 S HN 0.816 nan 8.310 nan 0.000 0.520 91 T N -0.182 114.418 114.554 0.077 0.000 3.114 91 T HA 0.295 4.646 4.350 0.001 0.000 0.240 91 T C 1.556 176.236 174.700 -0.034 0.000 0.983 91 T CA -0.084 62.067 62.100 0.085 0.000 1.151 91 T CB -0.609 68.300 68.868 0.069 0.000 0.974 91 T HN 0.177 nan 8.240 nan 0.000 0.442 92 L N 1.392 122.476 121.223 -0.232 0.000 2.552 92 L HA 0.331 4.672 4.340 0.001 0.000 0.227 92 L C 2.867 179.396 176.870 -0.569 0.000 1.146 92 L CA 0.557 55.200 54.840 -0.328 0.000 0.858 92 L CB -0.379 41.519 42.059 -0.268 0.000 0.969 92 L HN 0.438 nan 8.230 nan 0.000 0.451 93 A N -0.800 121.544 122.820 -0.794 0.000 2.119 93 A HA -0.020 4.301 4.320 0.001 0.000 0.216 93 A C 1.654 178.794 177.584 -0.739 0.000 1.152 93 A CA 1.108 52.660 52.037 -0.809 0.000 0.708 93 A CB -0.261 18.171 19.000 -0.946 0.000 0.805 93 A HN 0.411 nan 8.150 nan 0.000 0.460 94 F N -1.338 118.560 119.950 -0.087 0.000 2.699 94 F HA 0.363 4.891 4.527 0.002 0.000 0.295 94 F C 0.457 176.241 175.800 -0.026 0.000 1.052 94 F CA -0.415 57.570 58.000 -0.025 0.000 1.239 94 F CB 0.150 39.140 39.000 -0.017 0.000 1.018 94 F HN -0.139 nan 8.300 nan 0.000 0.627 95 L N 2.813 124.102 121.223 0.110 0.000 2.331 95 L HA 0.321 4.661 4.340 0.001 0.000 0.278 95 L C -0.087 176.803 176.870 0.034 0.000 1.106 95 L CA -0.245 54.627 54.840 0.053 0.000 0.824 95 L CB 0.871 42.935 42.059 0.009 0.000 1.142 95 L HN 0.232 nan 8.230 nan 0.000 0.443 96 Q N 3.306 123.132 119.800 0.043 0.000 2.633 96 Q HA 0.448 4.789 4.340 0.001 0.000 0.292 96 Q C -1.064 174.970 176.000 0.055 0.000 1.089 96 Q CA -1.251 54.579 55.803 0.044 0.000 0.811 96 Q CB 1.492 30.255 28.738 0.042 0.000 1.472 96 Q HN 0.357 nan 8.270 nan 0.000 0.464 97 K N -0.065 120.372 120.400 0.063 0.000 2.451 97 K HA 0.213 4.534 4.320 0.001 0.000 0.280 97 K C 0.602 177.230 176.600 0.047 0.000 1.020 97 K CA 1.154 57.480 56.287 0.065 0.000 1.008 97 K CB 0.259 32.802 32.500 0.071 0.000 0.917 97 K HN 1.049 nan 8.250 nan 0.000 0.478 98 G N 2.393 111.217 108.800 0.041 0.000 2.213 98 G HA2 -0.203 3.757 3.960 0.001 0.000 0.236 98 G HA3 -0.203 3.757 3.960 0.001 0.000 0.236 98 G C -0.503 174.417 174.900 0.035 0.000 0.991 98 G CA 0.213 45.331 45.100 0.032 0.000 0.629 98 G HN 0.702 nan 8.290 nan 0.000 0.517 99 D N 0.215 120.637 120.400 0.037 0.000 2.313 99 D HA 0.561 5.202 4.640 0.001 0.000 0.247 99 D C 0.130 176.456 176.300 0.044 0.000 1.094 99 D CA 0.117 54.137 54.000 0.033 0.000 0.925 99 D CB 1.108 41.919 40.800 0.019 0.000 1.188 99 D HN 0.402 nan 8.370 nan 0.000 0.430 100 H N 0.420 119.430 119.070 -0.100 0.000 2.489 100 H HA 0.528 5.085 4.556 0.001 0.000 0.343 100 H C -1.596 173.609 175.328 -0.206 0.000 1.086 100 H CA -0.912 55.047 56.048 -0.147 0.000 1.198 100 H CB 0.891 30.556 29.762 -0.161 0.000 1.490 100 H HN 0.156 nan 8.280 nan 0.000 0.504 101 L N 6.070 126.855 121.223 -0.732 0.000 2.341 101 L HA 0.526 4.866 4.340 0.001 0.000 0.278 101 L C -1.425 174.946 176.870 -0.833 0.000 1.005 101 L CA -0.413 54.013 54.840 -0.691 0.000 0.818 101 L CB 0.961 42.708 42.059 -0.520 0.000 1.259 101 L HN 0.716 nan 8.230 nan 0.000 0.418 102 I N 5.124 125.311 120.570 -0.638 0.000 2.354 102 I HA 0.738 4.908 4.170 0.001 0.000 0.292 102 I C -0.072 175.940 176.117 -0.175 0.000 0.989 102 I CA -0.367 60.707 61.300 -0.376 0.000 1.188 102 I CB 1.572 39.376 38.000 -0.327 0.000 1.342 102 I HN 0.827 nan 8.210 nan 0.000 0.457 103 A N 4.388 127.173 122.820 -0.059 0.000 2.498 103 A HA 0.798 5.118 4.320 0.001 0.000 0.298 103 A C -0.044 177.624 177.584 0.140 0.000 1.075 103 A CA -0.637 51.473 52.037 0.122 0.000 0.714 103 A CB 1.289 20.421 19.000 0.220 0.000 1.299 103 A HN 0.765 nan 8.150 nan 0.000 0.407 104 G N 0.348 109.261 108.800 0.188 0.000 2.484 104 G HA2 0.312 4.272 3.960 0.001 0.000 0.235 104 G HA3 0.312 4.272 3.960 0.001 0.000 0.235 104 G C 0.340 175.310 174.900 0.117 0.000 1.282 104 G CA 0.548 45.726 45.100 0.129 0.000 0.857 104 G HN 0.839 nan 8.290 nan 0.000 0.571 105 D N -0.729 119.716 120.400 0.075 0.000 2.234 105 D HA -0.084 4.557 4.640 0.001 0.000 0.205 105 D C 1.474 177.801 176.300 0.045 0.000 0.962 105 D CA 1.092 55.126 54.000 0.057 0.000 0.855 105 D CB -0.420 40.402 40.800 0.037 0.000 0.951 105 D HN 0.399 nan 8.370 nan 0.000 0.500 106 T N -0.591 113.987 114.554 0.040 0.000 2.910 106 T HA 0.615 4.965 4.350 0.001 0.000 0.323 106 T C 0.015 174.739 174.700 0.040 0.000 1.091 106 T CA -0.833 61.276 62.100 0.015 0.000 0.960 106 T CB 0.259 69.123 68.868 -0.008 0.000 1.024 106 T HN 0.048 nan 8.240 nan 0.000 0.509 107 L N 2.090 123.353 121.223 0.067 0.000 2.277 107 L HA 0.573 4.914 4.340 0.001 0.000 0.254 107 L C -0.318 176.662 176.870 0.183 0.000 1.044 107 L CA -1.940 52.960 54.840 0.100 0.000 0.842 107 L CB 1.474 43.573 42.059 0.067 0.000 1.422 107 L HN 0.554 nan 8.230 nan 0.000 0.422 108 Y N 0.413 120.742 120.300 0.048 0.000 2.597 108 Y HA 0.108 4.658 4.550 0.000 0.000 0.336 108 Y C 1.207 177.061 175.900 -0.075 0.000 1.216 108 Y CA 0.368 58.484 58.100 0.027 0.000 1.463 108 Y CB 1.267 39.715 38.460 -0.020 0.000 1.303 108 Y HN 0.675 nan 8.280 nan 0.000 0.576 109 G N 2.911 111.067 108.800 -1.074 0.000 2.574 109 G HA2 -0.333 3.628 3.960 0.001 0.000 0.220 109 G HA3 -0.333 3.628 3.960 0.001 0.000 0.220 109 G C 1.395 175.834 174.900 -0.769 0.000 1.173 109 G CA 1.322 45.878 45.100 -0.908 0.000 0.772 109 G HN 0.802 nan 8.290 nan 0.000 0.585 110 C N 0.412 119.026 119.300 -1.143 0.000 2.468 110 C HA 0.112 4.572 4.460 0.001 0.000 0.277 110 C C 3.148 177.964 174.990 -0.289 0.000 1.400 110 C CA 1.142 59.873 59.018 -0.479 0.000 1.770 110 C CB -0.878 26.739 27.740 -0.205 0.000 1.905 110 C HN 0.464 nan 8.230 nan 0.000 0.519 111 T N 1.205 115.558 114.554 -0.335 0.000 2.777 111 T HA -0.122 4.228 4.350 0.001 0.000 0.266 111 T C 1.906 176.266 174.700 -0.566 0.000 1.040 111 T CA 1.432 63.248 62.100 -0.474 0.000 1.141 111 T CB -0.263 68.353 68.868 -0.420 0.000 0.868 111 T HN 0.371 nan 8.240 nan 0.000 0.444 112 V N 1.400 121.116 119.914 -0.330 0.000 2.343 112 V HA -0.180 3.941 4.120 0.001 0.000 0.247 112 V C 2.732 178.776 176.094 -0.083 0.000 1.051 112 V CA 1.937 64.142 62.300 -0.157 0.000 1.036 112 V CB -0.910 30.854 31.823 -0.098 0.000 0.654 112 V HN 0.493 nan 8.190 nan 0.000 0.451 113 S N -0.209 115.423 115.700 -0.113 0.000 2.370 113 S HA -0.209 4.262 4.470 0.001 0.000 0.226 113 S C 1.939 176.609 174.600 0.117 0.000 1.033 113 S CA 2.085 60.269 58.200 -0.027 0.000 1.011 113 S CB -0.346 62.828 63.200 -0.043 0.000 0.852 113 S HN 0.449 nan 8.310 nan 0.000 0.457 114 L N 0.486 121.788 121.223 0.131 0.000 2.056 114 L HA 0.155 4.496 4.340 0.001 0.000 0.207 114 L C 1.973 179.082 176.870 0.398 0.000 1.078 114 L CA 1.824 56.857 54.840 0.322 0.000 0.749 114 L CB -0.659 41.484 42.059 0.141 0.000 0.901 114 L HN 0.468 nan 8.230 nan 0.000 0.433 115 F N -1.399 118.563 119.950 0.019 0.000 2.293 115 F HA -0.135 4.392 4.527 0.000 0.000 0.297 115 F C 2.051 177.834 175.800 -0.028 0.000 1.089 115 F CA 0.866 58.849 58.000 -0.029 0.000 1.377 115 F CB -0.190 38.758 39.000 -0.087 0.000 1.051 115 F HN 0.096 nan 8.300 nan 0.000 0.511 116 T N -2.416 112.236 114.554 0.163 0.000 2.939 116 T HA -0.118 4.232 4.350 0.001 0.000 0.254 116 T C 1.364 176.052 174.700 -0.020 0.000 1.041 116 T CA 1.033 63.165 62.100 0.052 0.000 1.142 116 T CB -0.236 68.650 68.868 0.029 0.000 0.874 116 T HN 0.268 nan 8.240 nan 0.000 0.452 117 H N -0.901 118.068 119.070 -0.168 0.000 2.361 117 H HA 0.150 4.706 4.556 0.000 0.000 0.308 117 H C 1.724 176.769 175.328 -0.472 0.000 1.053 117 H CA 1.034 56.835 56.048 -0.411 0.000 1.377 117 H CB -0.011 29.356 29.762 -0.657 0.000 1.434 117 H HN 0.338 nan 8.280 nan 0.000 0.548 118 W N 0.448 121.708 121.300 -0.068 0.000 2.480 118 W HA 0.040 4.700 4.660 0.001 0.000 0.299 118 W C 2.157 178.443 176.519 -0.388 0.000 1.187 118 W CA 0.310 57.505 57.345 -0.251 0.000 1.347 118 W CB -0.176 29.282 29.460 -0.003 0.000 1.121 118 W HN 0.113 nan 8.180 nan 0.000 0.533 119 L N 0.264 121.566 121.223 0.131 0.000 2.012 119 L HA -0.178 4.162 4.340 0.001 0.000 0.210 119 L C -0.457 176.406 176.870 -0.011 0.000 1.073 119 L CA 1.544 56.460 54.840 0.127 0.000 0.748 119 L CB -2.435 39.676 42.059 0.088 0.000 0.891 119 L HN -0.069 nan 8.230 nan 0.000 0.431 120 P HA -0.143 nan 4.420 nan 0.000 0.218 120 P C 1.398 178.602 177.300 -0.161 0.000 1.148 120 P CA 1.306 64.339 63.100 -0.112 0.000 0.822 120 P CB -0.095 31.521 31.700 -0.140 0.000 0.784 121 R N -1.423 118.884 120.500 -0.322 0.000 2.189 121 R HA -0.015 4.325 4.340 0.001 0.000 0.223 121 R C 1.394 177.560 176.300 -0.224 0.000 1.092 121 R CA 0.982 56.863 56.100 -0.365 0.000 0.989 121 R CB -0.651 29.312 30.300 -0.561 0.000 0.876 121 R HN 0.306 nan 8.270 nan 0.000 0.457 122 F N -0.102 119.875 119.950 0.045 0.000 2.664 122 F HA 0.251 4.779 4.527 0.000 0.000 0.301 122 F C 1.347 177.162 175.800 0.024 0.000 1.126 122 F CA -0.098 57.931 58.000 0.048 0.000 1.373 122 F CB 0.761 39.803 39.000 0.069 0.000 1.042 122 F HN 0.141 nan 8.300 nan 0.000 0.535 123 G N 1.558 110.433 108.800 0.125 0.000 2.153 123 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 123 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 123 G C 0.042 174.980 174.900 0.064 0.000 0.994 123 G CA -0.223 44.921 45.100 0.074 0.000 0.698 123 G HN 0.381 nan 8.290 nan 0.000 0.521 124 I N 1.081 121.693 120.570 0.071 0.000 2.315 124 I HA 0.286 4.456 4.170 0.001 0.000 0.291 124 I C 0.518 176.641 176.117 0.010 0.000 1.006 124 I CA -0.574 60.751 61.300 0.042 0.000 1.265 124 I CB 1.063 39.092 38.000 0.049 0.000 1.387 124 I HN 0.117 nan 8.210 nan 0.000 0.475 125 E N 5.587 125.803 120.200 0.028 0.000 2.290 125 E HA 0.367 4.718 4.350 0.001 0.000 0.277 125 E C -1.036 175.593 176.600 0.049 0.000 1.035 125 E CA -0.339 56.100 56.400 0.065 0.000 0.873 125 E CB 1.520 31.292 29.700 0.120 0.000 1.029 125 E HN 0.274 nan 8.360 nan 0.000 0.419 126 V N 3.497 123.415 119.914 0.007 0.000 2.588 126 V HA 0.287 4.407 4.120 0.001 0.000 0.304 126 V C -0.699 175.391 176.094 -0.007 0.000 1.042 126 V CA -0.920 61.328 62.300 -0.087 0.000 0.877 126 V CB 2.105 33.850 31.823 -0.130 0.000 0.996 126 V HN 0.636 nan 8.190 nan 0.000 0.425 127 D N 3.953 124.336 120.400 -0.028 0.000 2.549 127 D HA 0.468 5.109 4.640 0.001 0.000 0.251 127 D C -0.607 175.694 176.300 0.003 0.000 1.153 127 D CA -0.239 53.781 54.000 0.033 0.000 0.861 127 D CB 2.402 43.281 40.800 0.133 0.000 1.207 127 D HN 0.352 nan 8.370 nan 0.000 0.543 128 L N 3.443 124.684 121.223 0.030 0.000 2.315 128 L HA 0.399 4.739 4.340 0.001 0.000 0.283 128 L C -0.098 176.799 176.870 0.044 0.000 1.089 128 L CA -0.253 54.617 54.840 0.050 0.000 0.833 128 L CB 0.516 42.612 42.059 0.063 0.000 1.170 128 L HN 0.156 nan 8.230 nan 0.000 0.442 129 I N 2.010 122.609 120.570 0.047 0.000 2.730 129 I HA 0.193 4.363 4.170 0.001 0.000 0.298 129 I C -0.274 175.872 176.117 0.047 0.000 1.089 129 I CA -0.690 60.638 61.300 0.045 0.000 1.041 129 I CB 2.069 40.098 38.000 0.049 0.000 1.235 129 I HN 0.455 nan 8.210 nan 0.000 0.423 130 D N 3.337 123.761 120.400 0.040 0.000 2.349 130 D HA 0.042 4.682 4.640 0.001 0.000 0.266 130 D C 1.149 177.473 176.300 0.040 0.000 1.293 130 D CA 0.247 54.267 54.000 0.035 0.000 0.926 130 D CB 0.700 41.514 40.800 0.024 0.000 1.090 130 D HN 0.655 nan 8.370 nan 0.000 0.502 131 T N -0.531 114.049 114.554 0.044 0.000 3.107 131 T HA -0.031 4.319 4.350 0.001 0.000 0.249 131 T C 1.630 176.352 174.700 0.037 0.000 1.096 131 T CA 0.323 62.451 62.100 0.047 0.000 1.012 131 T CB -0.208 68.691 68.868 0.052 0.000 0.977 131 T HN 0.244 nan 8.240 nan 0.000 0.527 132 S N 0.335 116.052 115.700 0.029 0.000 2.522 132 S HA 0.023 4.494 4.470 0.001 0.000 0.227 132 S C 0.423 175.032 174.600 0.014 0.000 0.986 132 S CA -0.003 58.209 58.200 0.019 0.000 0.929 132 S CB -0.265 62.939 63.200 0.007 0.000 0.769 132 S HN 0.466 nan 8.310 nan 0.000 0.529 133 D N 0.858 121.270 120.400 0.020 0.000 2.440 133 D HA 0.382 5.022 4.640 0.001 0.000 0.239 133 D C 1.006 177.324 176.300 0.030 0.000 1.084 133 D CA -0.599 53.412 54.000 0.019 0.000 0.843 133 D CB 1.830 42.639 40.800 0.016 0.000 1.097 133 D HN -0.059 nan 8.370 nan 0.000 0.531 134 V N 3.874 123.802 119.914 0.024 0.000 2.392 134 V HA -0.181 3.939 4.120 0.001 0.000 0.249 134 V C 2.139 178.253 176.094 0.034 0.000 1.059 134 V CA 1.336 63.653 62.300 0.028 0.000 1.051 134 V CB -0.302 31.525 31.823 0.007 0.000 0.658 134 V HN 0.549 nan 8.190 nan 0.000 0.455 135 E N 0.454 120.669 120.200 0.024 0.000 2.153 135 E HA -0.180 4.170 4.350 0.001 0.000 0.194 135 E C 2.216 178.844 176.600 0.046 0.000 0.988 135 E CA 1.008 57.423 56.400 0.025 0.000 0.811 135 E CB -0.227 29.481 29.700 0.013 0.000 0.746 135 E HN 0.617 nan 8.360 nan 0.000 0.466 136 K N 0.390 120.820 120.400 0.050 0.000 2.148 136 K HA -0.040 4.281 4.320 0.001 0.000 0.204 136 K C 2.193 178.852 176.600 0.099 0.000 1.050 136 K CA 0.804 57.128 56.287 0.062 0.000 0.942 136 K CB 0.055 32.584 32.500 0.048 0.000 0.724 136 K HN -0.043 nan 8.250 nan 0.000 0.446 137 V N 1.833 121.818 119.914 0.119 0.000 2.358 137 V HA -0.219 3.901 4.120 0.001 0.000 0.246 137 V C 2.023 178.309 176.094 0.320 0.000 1.047 137 V CA 1.618 64.037 62.300 0.198 0.000 1.035 137 V CB -0.361 31.581 31.823 0.198 0.000 0.658 137 V HN 0.264 nan 8.190 nan 0.000 0.452 138 K N 0.433 120.954 120.400 0.202 0.000 2.097 138 K HA -0.103 4.217 4.320 0.001 0.000 0.206 138 K C 2.286 178.997 176.600 0.186 0.000 1.049 138 K CA 1.470 57.847 56.287 0.150 0.000 0.933 138 K CB -0.373 32.131 32.500 0.007 0.000 0.717 138 K HN 0.473 nan 8.250 nan 0.000 0.442 139 A N 1.256 124.158 122.820 0.137 0.000 1.969 139 A HA -0.021 4.300 4.320 0.001 0.000 0.218 139 A C 2.217 179.882 177.584 0.136 0.000 1.169 139 A CA 1.564 53.667 52.037 0.110 0.000 0.635 139 A CB -0.384 18.657 19.000 0.069 0.000 0.810 139 A HN 0.311 nan 8.150 nan 0.000 0.445 140 A N -2.032 120.888 122.820 0.167 0.000 2.206 140 A HA 0.088 4.409 4.320 0.001 0.000 0.211 140 A C 0.844 178.544 177.584 0.193 0.000 1.158 140 A CA -0.347 51.779 52.037 0.149 0.000 0.761 140 A CB -0.363 18.716 19.000 0.132 0.000 0.801 140 A HN 0.660 nan 8.150 nan 0.000 0.473 141 W N 1.458 122.798 121.300 0.065 0.000 2.158 141 W HA 0.319 4.979 4.660 0.001 0.000 0.339 141 W C -0.249 176.285 176.519 0.024 0.000 1.294 141 W CA 0.572 57.962 57.345 0.076 0.000 1.231 141 W CB 0.442 29.929 29.460 0.044 0.000 1.143 141 W HN 0.102 nan 8.180 nan 0.000 0.571 142 K N 3.963 124.435 120.400 0.119 0.000 2.444 142 K HA 0.248 4.569 4.320 0.001 0.000 0.252 142 K C -1.781 174.915 176.600 0.161 0.000 0.993 142 K CA -1.589 54.729 56.287 0.052 0.000 0.847 142 K CB 2.075 34.449 32.500 -0.211 0.000 1.340 142 K HN -0.002 nan 8.250 nan 0.000 0.446 143 P HA -0.165 nan 4.420 nan 0.000 0.219 143 P C 0.322 177.680 177.300 0.096 0.000 1.146 143 P CA 1.270 64.440 63.100 0.118 0.000 0.808 143 P CB 0.109 31.848 31.700 0.065 0.000 0.779 144 N N -2.078 116.652 118.700 0.049 0.000 2.270 144 N HA 0.001 4.741 4.740 0.001 0.000 0.198 144 N C -0.400 175.138 175.510 0.045 0.000 1.117 144 N CA 0.261 53.337 53.050 0.044 0.000 0.845 144 N CB -0.997 37.505 38.487 0.024 0.000 0.980 144 N HN -0.074 nan 8.380 nan 0.000 0.486 145 T N 1.555 116.115 114.554 0.011 0.000 2.817 145 T HA 0.117 4.468 4.350 0.001 0.000 0.295 145 T C 0.964 175.589 174.700 -0.125 0.000 0.958 145 T CA -0.026 61.982 62.100 -0.153 0.000 1.157 145 T CB 1.348 69.795 68.868 -0.702 0.000 0.898 145 T HN 0.097 nan 8.240 nan 0.000 0.536 146 K N 2.050 122.360 120.400 -0.149 0.000 2.425 146 K HA 0.326 4.646 4.320 0.001 0.000 0.201 146 K C 0.210 176.745 176.600 -0.109 0.000 1.128 146 K CA 0.177 56.421 56.287 -0.072 0.000 1.000 146 K CB 0.797 33.281 32.500 -0.027 0.000 0.961 146 K HN 0.584 nan 8.250 nan 0.000 0.555 147 M N 0.807 120.280 119.600 -0.212 0.000 2.413 147 M HA 0.257 4.737 4.480 0.001 0.000 0.287 147 M C -1.899 174.253 176.300 -0.247 0.000 1.186 147 M CA -0.616 54.576 55.300 -0.179 0.000 0.927 147 M CB 2.390 34.911 32.600 -0.131 0.000 1.715 147 M HN -0.318 nan 8.290 nan 0.000 0.478 148 V N 4.164 123.996 119.914 -0.136 0.000 2.409 148 V HA 0.411 4.531 4.120 0.001 0.000 0.291 148 V C -1.531 174.576 176.094 0.021 0.000 1.020 148 V CA -0.550 61.695 62.300 -0.092 0.000 0.848 148 V CB 1.606 33.407 31.823 -0.037 0.000 0.990 148 V HN 0.760 nan 8.190 nan 0.000 0.430 149 Y N 6.146 126.412 120.300 -0.057 0.000 2.331 149 Y HA 0.739 5.289 4.550 0.001 0.000 0.338 149 Y C -0.675 175.267 175.900 0.070 0.000 0.976 149 Y CA -0.629 57.497 58.100 0.043 0.000 1.137 149 Y CB 1.204 39.758 38.460 0.156 0.000 1.172 149 Y HN 0.517 nan 8.280 nan 0.000 0.478 150 L N 5.630 126.692 121.223 -0.269 0.000 2.362 150 L HA 0.561 4.901 4.340 0.001 0.000 0.271 150 L C -0.835 175.895 176.870 -0.234 0.000 1.002 150 L CA -0.944 53.814 54.840 -0.138 0.000 0.818 150 L CB 2.298 44.303 42.059 -0.088 0.000 1.298 150 L HN 0.548 nan 8.230 nan 0.000 0.420 151 E N 1.481 121.644 120.200 -0.061 0.000 2.165 151 E HA 0.505 4.855 4.350 0.001 0.000 0.266 151 E C -1.265 175.312 176.600 -0.039 0.000 0.889 151 E CA -0.300 56.065 56.400 -0.060 0.000 0.756 151 E CB 2.274 31.970 29.700 -0.007 0.000 1.131 151 E HN 0.408 nan 8.360 nan 0.000 0.411 152 S N 3.793 119.475 115.700 -0.029 0.000 2.649 152 S HA 0.395 4.865 4.470 0.001 0.000 0.274 152 S C -2.793 171.847 174.600 0.066 0.000 1.176 152 S CA -1.364 56.847 58.200 0.019 0.000 0.988 152 S CB 1.033 64.250 63.200 0.029 0.000 1.071 152 S HN 0.184 nan 8.310 nan 0.000 0.478 153 P HA 0.330 nan 4.420 nan 0.000 0.271 153 P C -0.831 176.410 177.300 -0.099 0.000 1.216 153 P CA -0.257 62.892 63.100 0.081 0.000 0.776 153 P CB 0.509 32.308 31.700 0.164 0.000 0.881 154 A N 2.710 125.465 122.820 -0.109 0.000 2.407 154 A HA 0.195 4.516 4.320 0.001 0.000 0.248 154 A C 0.454 177.749 177.584 -0.481 0.000 1.082 154 A CA -0.152 51.755 52.037 -0.217 0.000 0.785 154 A CB -0.278 18.680 19.000 -0.070 0.000 1.020 154 A HN 0.543 nan 8.150 nan 0.000 0.489 155 N N 1.632 120.015 118.700 -0.529 0.000 2.422 155 N HA 0.364 5.105 4.740 0.001 0.000 0.264 155 N C -2.183 173.270 175.510 -0.095 0.000 1.063 155 N CA -2.001 50.788 53.050 -0.435 0.000 0.959 155 N CB 1.348 39.722 38.487 -0.188 0.000 1.087 155 N HN 0.281 nan 8.380 nan 0.000 0.483 156 P HA 0.155 nan 4.420 nan 0.000 0.282 156 P C 0.579 177.909 177.300 0.049 0.000 1.327 156 P CA 0.207 63.330 63.100 0.039 0.000 0.949 156 P CB 0.175 31.917 31.700 0.069 0.000 1.445 157 T N -4.244 110.303 114.554 -0.012 0.000 3.085 157 T HA -0.030 4.321 4.350 0.001 0.000 0.263 157 T C 1.033 175.830 174.700 0.161 0.000 1.127 157 T CA 0.381 62.525 62.100 0.074 0.000 1.103 157 T CB -1.617 67.284 68.868 0.055 0.000 0.921 157 T HN 0.053 nan 8.240 nan 0.000 0.510 158 C N 1.082 120.444 119.300 0.104 0.000 4.358 158 C HA -0.130 4.330 4.460 0.001 0.000 0.287 158 C C 0.672 175.832 174.990 0.284 0.000 1.414 158 C CA 0.159 59.245 59.018 0.113 0.000 1.949 158 C CB -2.594 25.119 27.740 -0.045 0.000 1.274 158 C HN 0.763 nan 8.230 nan 0.000 0.793 159 K N 0.705 121.262 120.400 0.262 0.000 2.451 159 K HA 0.332 4.653 4.320 0.001 0.000 0.280 159 K C 0.118 176.829 176.600 0.187 0.000 1.020 159 K CA 0.141 56.580 56.287 0.252 0.000 1.008 159 K CB 0.524 33.093 32.500 0.116 0.000 0.917 159 K HN 0.304 nan 8.250 nan 0.000 0.478 160 V N 3.542 123.576 119.914 0.200 0.000 2.439 160 V HA 0.183 4.303 4.120 0.001 0.000 0.282 160 V C -0.170 175.972 176.094 0.081 0.000 1.039 160 V CA -0.501 61.891 62.300 0.153 0.000 0.913 160 V CB 1.607 33.548 31.823 0.196 0.000 0.983 160 V HN 0.783 nan 8.190 nan 0.000 0.460 161 S N 2.191 117.928 115.700 0.062 0.000 2.537 161 S HA 0.310 4.781 4.470 0.001 0.000 0.301 161 S C -0.340 174.280 174.600 0.033 0.000 1.092 161 S CA -0.527 57.696 58.200 0.039 0.000 1.048 161 S CB 1.479 64.697 63.200 0.030 0.000 1.053 161 S HN 0.856 nan 8.310 nan 0.000 0.501 162 D N 2.100 122.514 120.400 0.024 0.000 2.508 162 D HA 0.190 4.831 4.640 0.001 0.000 0.224 162 D C 1.000 177.304 176.300 0.007 0.000 1.171 162 D CA -0.154 53.855 54.000 0.016 0.000 1.006 162 D CB -0.345 40.461 40.800 0.011 0.000 1.073 162 D HN 0.441 nan 8.370 nan 0.000 0.513 163 I N 2.159 122.732 120.570 0.005 0.000 2.179 163 I HA -0.247 3.923 4.170 0.001 0.000 0.242 163 I C 2.426 178.534 176.117 -0.015 0.000 1.088 163 I CA 0.808 62.104 61.300 -0.007 0.000 1.357 163 I CB -0.074 37.923 38.000 -0.005 0.000 1.051 163 I HN 0.294 nan 8.210 nan 0.000 0.409 164 K N 1.042 121.439 120.400 -0.005 0.000 2.032 164 K HA -0.165 4.155 4.320 0.001 0.000 0.209 164 K C 2.148 178.735 176.600 -0.022 0.000 1.048 164 K CA 1.707 57.991 56.287 -0.004 0.000 0.927 164 K CB -0.411 32.092 32.500 0.005 0.000 0.712 164 K HN 0.406 nan 8.250 nan 0.000 0.441 165 G N 0.772 109.560 108.800 -0.019 0.000 2.408 165 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 165 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 165 G C 1.445 176.318 174.900 -0.046 0.000 1.150 165 G CA 0.714 45.797 45.100 -0.028 0.000 0.776 165 G HN 0.246 nan 8.290 nan 0.000 0.542 166 I N 1.168 121.717 120.570 -0.035 0.000 2.439 166 I HA -0.036 4.134 4.170 0.001 0.000 0.251 166 I C 3.202 179.262 176.117 -0.094 0.000 1.139 166 I CA 0.631 61.917 61.300 -0.024 0.000 1.438 166 I CB -0.069 37.943 38.000 0.020 0.000 1.085 166 I HN 0.219 nan 8.210 nan 0.000 0.427 167 A N 0.705 123.430 122.820 -0.158 0.000 1.883 167 A HA -0.179 4.141 4.320 0.001 0.000 0.217 167 A C 2.441 179.619 177.584 -0.676 0.000 1.186 167 A CA 1.889 53.690 52.037 -0.394 0.000 0.624 167 A CB -1.020 17.841 19.000 -0.232 0.000 0.822 167 A HN 0.220 nan 8.150 nan 0.000 0.444 168 V N -0.163 119.572 119.914 -0.300 0.000 2.252 168 V HA -0.295 3.825 4.120 0.001 0.000 0.249 168 V C 2.597 178.581 176.094 -0.183 0.000 1.056 168 V CA 2.253 64.458 62.300 -0.158 0.000 1.022 168 V CB -0.982 30.802 31.823 -0.065 0.000 0.641 168 V HN 0.405 nan 8.190 nan 0.000 0.445 169 V N -1.095 118.692 119.914 -0.211 0.000 2.343 169 V HA -0.303 3.818 4.120 0.001 0.000 0.247 169 V C 2.525 178.446 176.094 -0.287 0.000 1.051 169 V CA 2.188 64.298 62.300 -0.317 0.000 1.036 169 V CB -0.996 30.587 31.823 -0.400 0.000 0.654 169 V HN 0.651 nan 8.190 nan 0.000 0.451 170 C N -0.301 118.931 119.300 -0.113 0.000 2.429 170 C HA -0.156 4.304 4.460 0.001 0.000 0.277 170 C C 2.696 177.730 174.990 0.073 0.000 1.262 170 C CA 0.894 59.961 59.018 0.082 0.000 1.733 170 C CB -1.365 26.383 27.740 0.013 0.000 2.010 170 C HN 0.637 nan 8.230 nan 0.000 0.483 171 H N 0.721 119.803 119.070 0.020 0.000 2.389 171 H HA -0.055 4.501 4.556 0.001 0.000 0.299 171 H C 2.098 177.418 175.328 -0.013 0.000 1.081 171 H CA 1.315 57.365 56.048 0.002 0.000 1.345 171 H CB -0.601 29.155 29.762 -0.010 0.000 1.393 171 H HN 0.641 nan 8.280 nan 0.000 0.520 172 E N 0.377 120.613 120.200 0.060 0.000 2.216 172 E HA -0.019 4.332 4.350 0.001 0.000 0.192 172 E C 1.521 178.107 176.600 -0.023 0.000 0.988 172 E CA 0.351 56.746 56.400 -0.008 0.000 0.834 172 E CB 0.242 29.897 29.700 -0.075 0.000 0.772 172 E HN 0.361 nan 8.360 nan 0.000 0.479 173 R N -0.623 119.868 120.500 -0.015 0.000 2.437 173 R HA 0.169 4.510 4.340 0.001 0.000 0.257 173 R C 0.429 176.828 176.300 0.164 0.000 0.927 173 R CA 0.397 56.521 56.100 0.040 0.000 1.078 173 R CB 1.253 31.508 30.300 -0.074 0.000 1.161 173 R HN 0.105 nan 8.270 nan 0.000 0.529 174 G N 1.476 110.362 108.800 0.143 0.000 2.289 174 G HA2 -0.227 3.733 3.960 0.001 0.000 0.280 174 G HA3 -0.227 3.733 3.960 0.001 0.000 0.280 174 G C -0.259 174.732 174.900 0.152 0.000 1.089 174 G CA 0.211 45.390 45.100 0.130 0.000 0.939 174 G HN 0.460 nan 8.290 nan 0.000 0.499 175 A N 0.024 122.958 122.820 0.190 0.000 2.386 175 A HA 0.883 5.203 4.320 0.001 0.000 0.311 175 A C 0.362 177.991 177.584 0.076 0.000 1.068 175 A CA -0.720 51.400 52.037 0.138 0.000 0.743 175 A CB 1.130 20.262 19.000 0.219 0.000 1.258 175 A HN 0.504 nan 8.150 nan 0.000 0.429 176 R N 0.511 120.999 120.500 -0.019 0.000 2.389 176 R HA 0.306 4.646 4.340 0.001 0.000 0.295 176 R C -0.866 175.411 176.300 -0.039 0.000 1.075 176 R CA -0.389 55.670 56.100 -0.068 0.000 1.005 176 R CB 0.674 30.841 30.300 -0.222 0.000 0.987 176 R HN 0.560 nan 8.270 nan 0.000 0.452 177 L N 4.588 125.800 121.223 -0.017 0.000 2.264 177 L HA 0.325 4.665 4.340 0.001 0.000 0.289 177 L C -1.058 175.784 176.870 -0.047 0.000 1.044 177 L CA -0.278 54.547 54.840 -0.025 0.000 0.807 177 L CB 1.687 43.730 42.059 -0.026 0.000 1.192 177 L HN 0.270 nan 8.230 nan 0.000 0.425 178 V N 6.037 125.913 119.914 -0.063 0.000 2.448 178 V HA 0.550 4.671 4.120 0.001 0.000 0.295 178 V C -0.436 175.485 176.094 -0.288 0.000 1.025 178 V CA -0.674 61.564 62.300 -0.103 0.000 0.859 178 V CB 1.812 33.657 31.823 0.037 0.000 0.988 178 V HN 0.515 nan 8.190 nan 0.000 0.431 179 V N 3.393 123.151 119.914 -0.261 0.000 2.448 179 V HA 0.416 4.537 4.120 0.001 0.000 0.295 179 V C -0.433 175.463 176.094 -0.330 0.000 1.025 179 V CA -0.594 61.519 62.300 -0.311 0.000 0.859 179 V CB 2.018 33.742 31.823 -0.166 0.000 0.988 179 V HN 0.879 nan 8.190 nan 0.000 0.431 180 D N 4.031 124.197 120.400 -0.391 0.000 2.347 180 D HA 0.468 5.108 4.640 0.001 0.000 0.235 180 D C 0.380 176.576 176.300 -0.174 0.000 1.149 180 D CA -0.180 53.676 54.000 -0.239 0.000 0.850 180 D CB 1.919 42.654 40.800 -0.108 0.000 1.061 180 D HN 0.651 nan 8.370 nan 0.000 0.487 181 A N 3.217 125.870 122.820 -0.277 0.000 2.574 181 A HA 0.146 4.466 4.320 0.001 0.000 0.283 181 A C 1.697 179.340 177.584 0.099 0.000 1.270 181 A CA -0.269 51.688 52.037 -0.133 0.000 0.945 181 A CB 0.033 18.941 19.000 -0.154 0.000 1.127 181 A HN 0.551 nan 8.150 nan 0.000 0.522 182 T N -0.189 114.460 114.554 0.157 0.000 2.665 182 T HA -0.181 4.170 4.350 0.001 0.000 0.268 182 T C 1.374 176.371 174.700 0.496 0.000 1.035 182 T CA 1.769 64.104 62.100 0.391 0.000 1.151 182 T CB -0.414 68.620 68.868 0.277 0.000 0.862 182 T HN 0.453 nan 8.240 nan 0.000 0.438 183 F N 1.586 121.662 119.950 0.210 0.000 2.333 183 F HA -0.060 4.467 4.527 0.000 0.000 0.300 183 F C 2.474 178.371 175.800 0.162 0.000 1.083 183 F CA 0.859 59.005 58.000 0.244 0.000 1.395 183 F CB -0.495 38.600 39.000 0.158 0.000 1.056 183 F HN 0.172 nan 8.300 nan 0.000 0.529 184 T N -1.965 112.736 114.554 0.244 0.000 2.999 184 T HA 0.169 4.520 4.350 0.001 0.000 0.247 184 T C 0.387 175.074 174.700 -0.021 0.000 1.012 184 T CA 0.681 62.846 62.100 0.107 0.000 1.048 184 T CB -0.142 68.837 68.868 0.185 0.000 1.020 184 T HN 0.260 nan 8.240 nan 0.000 0.478 185 S N 1.165 116.907 115.700 0.070 0.000 3.425 185 S HA -0.065 4.405 4.470 0.001 0.000 0.815 185 S C -2.831 171.761 174.600 -0.013 0.000 1.102 185 S CA -0.258 57.924 58.200 -0.029 0.000 1.114 185 S CB -1.382 61.672 63.200 -0.243 0.000 0.716 185 S HN 0.127 nan 8.310 nan 0.000 0.321 186 P HA 0.116 nan 4.420 nan 0.000 0.225 186 P C 1.568 178.795 177.300 -0.122 0.000 1.148 186 P CA 1.173 64.237 63.100 -0.061 0.000 0.779 186 P CB -0.299 31.317 31.700 -0.140 0.000 0.780 187 C N -2.090 117.044 119.300 -0.276 0.000 2.429 187 C HA -0.089 4.371 4.460 0.001 0.000 0.277 187 C C 2.251 177.036 174.990 -0.342 0.000 1.262 187 C CA 1.021 59.774 59.018 -0.441 0.000 1.733 187 C CB -1.835 25.402 27.740 -0.839 0.000 2.010 187 C HN 0.217 nan 8.230 nan 0.000 0.483 188 F N -1.738 118.179 119.950 -0.054 0.000 2.680 188 F HA 0.350 4.877 4.527 0.001 0.000 0.290 188 F C 0.437 176.205 175.800 -0.054 0.000 1.114 188 F CA -0.419 57.535 58.000 -0.077 0.000 1.333 188 F CB 0.296 39.225 39.000 -0.119 0.000 1.091 188 F HN -0.009 nan 8.300 nan 0.000 0.606 189 L N 1.628 122.935 121.223 0.140 0.000 2.372 189 L HA 0.420 4.760 4.340 0.001 0.000 0.274 189 L C -0.933 175.988 176.870 0.085 0.000 0.988 189 L CA -0.576 54.325 54.840 0.101 0.000 0.833 189 L CB 1.262 43.386 42.059 0.108 0.000 1.236 189 L HN -0.083 nan 8.230 nan 0.000 0.410 190 K N 6.466 126.901 120.400 0.058 0.000 2.540 190 K HA 0.371 4.692 4.320 0.001 0.000 0.218 190 K C -2.144 174.477 176.600 0.035 0.000 1.017 190 K CA -1.493 54.823 56.287 0.049 0.000 1.029 190 K CB 1.363 33.882 32.500 0.033 0.000 1.348 190 K HN 0.330 nan 8.250 nan 0.000 0.508 191 P HA -0.153 nan 4.420 nan 0.000 0.218 191 P C 0.954 178.265 177.300 0.019 0.000 1.148 191 P CA 1.022 64.128 63.100 0.010 0.000 0.822 191 P CB 0.225 31.914 31.700 -0.019 0.000 0.784 192 L N -0.638 120.598 121.223 0.022 0.000 2.275 192 L HA -0.133 4.207 4.340 0.001 0.000 0.215 192 L C 2.156 179.040 176.870 0.024 0.000 1.119 192 L CA 1.331 56.186 54.840 0.024 0.000 0.790 192 L CB -0.846 41.225 42.059 0.019 0.000 0.919 192 L HN 0.058 nan 8.230 nan 0.000 0.443 193 E N 0.113 120.326 120.200 0.023 0.000 2.285 193 E HA -0.069 4.281 4.350 0.001 0.000 0.194 193 E C 1.950 178.567 176.600 0.028 0.000 0.997 193 E CA 0.578 56.990 56.400 0.021 0.000 0.845 193 E CB 0.170 29.880 29.700 0.017 0.000 0.782 193 E HN 0.516 nan 8.360 nan 0.000 0.491 194 L N -0.951 120.292 121.223 0.033 0.000 2.607 194 L HA 0.228 4.568 4.340 0.001 0.000 0.228 194 L C 1.252 178.160 176.870 0.064 0.000 1.123 194 L CA 0.376 55.237 54.840 0.036 0.000 0.890 194 L CB 0.524 42.597 42.059 0.022 0.000 1.103 194 L HN 0.255 nan 8.230 nan 0.000 0.468 195 G N -0.012 108.846 108.800 0.097 0.000 2.184 195 G HA2 -0.186 3.775 3.960 0.001 0.000 0.206 195 G HA3 -0.186 3.775 3.960 0.001 0.000 0.206 195 G C 0.350 175.376 174.900 0.210 0.000 0.995 195 G CA -0.141 45.096 45.100 0.227 0.000 0.651 195 G HN 0.403 nan 8.290 nan 0.000 0.511 196 A N 0.109 122.982 122.820 0.088 0.000 2.386 196 A HA 0.592 4.912 4.320 0.001 0.000 0.248 196 A C 1.108 178.728 177.584 0.059 0.000 1.082 196 A CA 0.729 52.797 52.037 0.051 0.000 0.789 196 A CB 0.385 19.384 19.000 -0.002 0.000 1.025 196 A HN 0.171 nan 8.150 nan 0.000 0.490 197 D N 0.194 120.614 120.400 0.033 0.000 2.216 197 D HA 0.140 4.781 4.640 0.001 0.000 0.208 197 D C -0.002 176.291 176.300 -0.013 0.000 0.960 197 D CA 1.337 55.338 54.000 0.002 0.000 0.861 197 D CB 0.264 41.041 40.800 -0.039 0.000 0.985 197 D HN 0.495 nan 8.370 nan 0.000 0.493 198 I N 0.545 121.104 120.570 -0.018 0.000 2.533 198 I HA 0.371 4.542 4.170 0.001 0.000 0.290 198 I C -0.963 175.147 176.117 -0.012 0.000 1.056 198 I CA -0.803 60.500 61.300 0.006 0.000 1.057 198 I CB 2.446 40.463 38.000 0.028 0.000 1.240 198 I HN -0.226 nan 8.210 nan 0.000 0.423 199 A N 7.185 130.008 122.820 0.004 0.000 2.304 199 A HA 0.872 5.192 4.320 0.001 0.000 0.314 199 A C -0.922 176.646 177.584 -0.026 0.000 1.187 199 A CA -0.431 51.583 52.037 -0.038 0.000 0.810 199 A CB 0.847 19.847 19.000 -0.001 0.000 1.183 199 A HN 0.614 nan 8.150 nan 0.000 0.487 200 L N 0.221 121.366 121.223 -0.129 0.000 2.323 200 L HA 0.828 5.169 4.340 0.001 0.000 0.265 200 L C -0.573 176.133 176.870 -0.272 0.000 1.012 200 L CA -0.470 54.335 54.840 -0.058 0.000 0.820 200 L CB 1.623 43.705 42.059 0.038 0.000 1.334 200 L HN 0.624 nan 8.230 nan 0.000 0.427 201 H N -0.073 119.065 119.070 0.113 0.000 2.851 201 H HA 0.345 4.901 4.556 0.000 0.000 0.372 201 H C -1.091 174.312 175.328 0.126 0.000 1.158 201 H CA -0.757 55.363 56.048 0.119 0.000 1.159 201 H CB 2.378 32.216 29.762 0.127 0.000 1.757 201 H HN 0.784 nan 8.280 nan 0.000 0.546 202 S N 1.893 117.724 115.700 0.218 0.000 2.416 202 S HA 0.099 4.569 4.470 0.001 0.000 0.302 202 S C 1.303 176.009 174.600 0.176 0.000 1.120 202 S CA -0.604 57.684 58.200 0.147 0.000 1.067 202 S CB -0.252 62.972 63.200 0.039 0.000 1.057 202 S HN 0.417 nan 8.310 nan 0.000 0.518 203 V N 5.350 125.382 119.914 0.197 0.000 2.720 203 V HA -0.121 3.999 4.120 0.001 0.000 0.256 203 V C 2.358 178.503 176.094 0.085 0.000 1.082 203 V CA 1.941 64.349 62.300 0.180 0.000 1.101 203 V CB -0.976 30.986 31.823 0.231 0.000 0.693 203 V HN 0.884 nan 8.190 nan 0.000 0.479 204 S N -0.353 115.379 115.700 0.054 0.000 2.440 204 S HA -0.223 4.247 4.470 0.001 0.000 0.240 204 S C 1.531 176.114 174.600 -0.028 0.000 1.014 204 S CA 1.461 59.665 58.200 0.006 0.000 0.980 204 S CB -0.116 63.080 63.200 -0.007 0.000 0.775 204 S HN 0.600 nan 8.310 nan 0.000 0.499 205 K N 0.179 120.562 120.400 -0.027 0.000 3.860 205 K HA 0.357 4.677 4.320 0.001 0.000 0.165 205 K C 1.548 178.067 176.600 -0.135 0.000 1.146 205 K CA 0.262 56.466 56.287 -0.137 0.000 1.673 205 K CB -0.755 31.657 32.500 -0.148 0.000 2.306 205 K HN 0.078 nan 8.250 nan 0.000 0.504 206 Y N 0.910 121.189 120.300 -0.036 0.000 2.114 206 Y HA -0.133 4.418 4.550 0.001 0.000 0.284 206 Y C 2.139 178.034 175.900 -0.009 0.000 1.143 206 Y CA 1.295 59.360 58.100 -0.057 0.000 1.135 206 Y CB -0.350 38.060 38.460 -0.083 0.000 0.980 206 Y HN 0.142 nan 8.280 nan 0.000 0.499 207 I N 0.093 120.759 120.570 0.160 0.000 2.118 207 I HA -0.401 3.769 4.170 0.001 0.000 0.241 207 I C 2.267 178.460 176.117 0.128 0.000 1.070 207 I CA 2.065 63.433 61.300 0.113 0.000 1.327 207 I CB -0.454 37.609 38.000 0.106 0.000 1.034 207 I HN 0.286 nan 8.210 nan 0.000 0.405 208 N N 0.430 119.190 118.700 0.100 0.000 2.135 208 N HA -0.108 4.633 4.740 0.001 0.000 0.186 208 N C 1.488 177.118 175.510 0.200 0.000 1.027 208 N CA 1.927 55.027 53.050 0.083 0.000 0.849 208 N CB -0.107 38.389 38.487 0.014 0.000 1.002 208 N HN 0.411 nan 8.380 nan 0.000 0.425 209 G N -1.478 107.387 108.800 0.107 0.000 2.220 209 G HA2 -0.318 3.642 3.960 0.001 0.000 0.269 209 G HA3 -0.318 3.642 3.960 0.001 0.000 0.269 209 G C 0.484 175.309 174.900 -0.124 0.000 0.977 209 G CA 1.082 46.196 45.100 0.024 0.000 0.634 209 G HN 0.619 nan 8.290 nan 0.000 0.539 210 H N -0.434 118.629 119.070 -0.012 0.000 2.672 210 H HA 0.450 5.007 4.556 0.001 0.000 0.277 210 H C 1.895 177.211 175.328 -0.020 0.000 1.074 210 H CA 0.543 56.584 56.048 -0.011 0.000 1.173 210 H CB 0.522 30.274 29.762 -0.015 0.000 1.558 210 H HN 1.125 nan 8.280 nan 0.000 0.539 211 G N 1.872 110.698 108.800 0.043 0.000 2.283 211 G HA2 -0.344 3.616 3.960 0.001 0.000 0.280 211 G HA3 -0.344 3.616 3.960 0.001 0.000 0.280 211 G C 0.305 175.218 174.900 0.022 0.000 1.029 211 G CA 1.034 46.138 45.100 0.008 0.000 0.840 211 G HN 0.630 nan 8.290 nan 0.000 0.505 212 D N -1.886 118.535 120.400 0.035 0.000 2.500 212 D HA 0.353 4.993 4.640 0.001 0.000 0.217 212 D C 0.481 176.786 176.300 0.009 0.000 1.159 212 D CA 0.089 54.103 54.000 0.024 0.000 0.828 212 D CB 0.659 41.479 40.800 0.034 0.000 1.039 212 D HN 0.413 nan 8.370 nan 0.000 0.512 213 V N 1.403 121.317 119.914 0.001 0.000 2.760 213 V HA 0.348 4.468 4.120 0.001 0.000 0.309 213 V C -0.745 175.345 176.094 -0.006 0.000 1.077 213 V CA -0.917 61.377 62.300 -0.011 0.000 0.910 213 V CB 2.594 34.391 31.823 -0.042 0.000 1.008 213 V HN 0.036 nan 8.190 nan 0.000 0.424 214 I N 3.633 124.205 120.570 0.003 0.000 2.315 214 I HA 0.778 4.948 4.170 0.001 0.000 0.291 214 I C 0.655 176.789 176.117 0.030 0.000 1.006 214 I CA 0.312 61.622 61.300 0.016 0.000 1.265 214 I CB 0.957 38.971 38.000 0.024 0.000 1.387 214 I HN 0.818 nan 8.210 nan 0.000 0.475 215 G N 3.549 112.378 108.800 0.049 0.000 2.646 215 G HA2 0.703 4.664 3.960 0.001 0.000 0.291 215 G HA3 0.703 4.664 3.960 0.001 0.000 0.291 215 G C -1.241 173.754 174.900 0.159 0.000 1.445 215 G CA -0.625 44.531 45.100 0.092 0.000 0.814 215 G HN 0.805 nan 8.290 nan 0.000 0.495 216 G N -1.634 107.321 108.800 0.259 0.000 2.612 216 G HA2 0.780 4.741 3.960 0.001 0.000 0.298 216 G HA3 0.780 4.741 3.960 0.001 0.000 0.298 216 G C -1.764 173.428 174.900 0.488 0.000 1.336 216 G CA -0.609 44.687 45.100 0.326 0.000 0.953 216 G HN 1.449 nan 8.290 nan 0.000 0.482 217 V N -0.084 120.100 119.914 0.449 0.000 2.971 217 V HA 0.863 4.984 4.120 0.001 0.000 0.309 217 V C -0.878 175.447 176.094 0.385 0.000 1.130 217 V CA -0.576 61.988 62.300 0.441 0.000 0.964 217 V CB 2.382 34.372 31.823 0.278 0.000 1.029 217 V HN 1.038 nan 8.190 nan 0.000 0.427 218 S N 3.393 119.335 115.700 0.404 0.000 2.571 218 S HA 0.795 5.265 4.470 0.001 0.000 0.284 218 S C -0.938 173.792 174.600 0.218 0.000 1.128 218 S CA -0.362 58.021 58.200 0.304 0.000 0.970 218 S CB 1.732 65.152 63.200 0.368 0.000 1.039 218 S HN 0.885 nan 8.310 nan 0.000 0.485 219 S N 2.540 118.330 115.700 0.149 0.000 2.513 219 S HA 0.876 5.347 4.470 0.001 0.000 0.299 219 S C -0.624 174.028 174.600 0.087 0.000 1.087 219 S CA -0.647 57.613 58.200 0.100 0.000 1.012 219 S CB 1.694 64.936 63.200 0.069 0.000 1.044 219 S HN 1.012 nan 8.310 nan 0.000 0.485 220 A N 1.587 124.454 122.820 0.078 0.000 2.374 220 A HA 0.632 4.952 4.320 0.001 0.000 0.317 220 A C 0.650 178.256 177.584 0.037 0.000 1.094 220 A CA -0.739 51.337 52.037 0.065 0.000 0.765 220 A CB 1.128 20.187 19.000 0.099 0.000 1.268 220 A HN 0.844 nan 8.150 nan 0.000 0.438 221 K N 0.114 120.526 120.400 0.021 0.000 2.288 221 K HA 0.020 4.341 4.320 0.001 0.000 0.201 221 K C 0.045 176.649 176.600 0.007 0.000 1.048 221 K CA 1.248 57.539 56.287 0.008 0.000 0.956 221 K CB 0.080 32.578 32.500 -0.003 0.000 0.746 221 K HN 0.674 nan 8.250 nan 0.000 0.461 222 T N -0.697 113.868 114.554 0.017 0.000 2.856 222 T HA 0.384 4.735 4.350 0.001 0.000 0.283 222 T C 0.425 175.149 174.700 0.040 0.000 1.008 222 T CA -0.354 61.759 62.100 0.021 0.000 0.997 222 T CB 1.836 70.714 68.868 0.017 0.000 0.992 222 T HN 0.149 nan 8.240 nan 0.000 0.454 223 A N 1.907 124.744 122.820 0.029 0.000 1.930 223 A HA -0.047 4.274 4.320 0.001 0.000 0.217 223 A C 2.030 179.644 177.584 0.050 0.000 1.175 223 A CA 1.560 53.616 52.037 0.031 0.000 0.627 223 A CB -0.448 18.560 19.000 0.012 0.000 0.815 223 A HN 0.927 nan 8.150 nan 0.000 0.443 224 E N -0.273 119.960 120.200 0.056 0.000 2.106 224 E HA -0.224 4.127 4.350 0.001 0.000 0.192 224 E C 1.134 177.821 176.600 0.144 0.000 0.984 224 E CA 1.310 57.756 56.400 0.077 0.000 0.806 224 E CB -0.092 29.648 29.700 0.067 0.000 0.750 224 E HN 0.512 nan 8.360 nan 0.000 0.458 225 D N 0.429 120.933 120.400 0.173 0.000 2.117 225 D HA -0.131 4.509 4.640 0.001 0.000 0.198 225 D C 1.874 178.364 176.300 0.315 0.000 0.982 225 D CA 0.592 54.779 54.000 0.312 0.000 0.828 225 D CB -0.154 40.757 40.800 0.185 0.000 0.967 225 D HN 0.215 nan 8.370 nan 0.000 0.464 226 I N 0.728 121.414 120.570 0.193 0.000 2.394 226 I HA -0.118 4.052 4.170 0.001 0.000 0.251 226 I C 1.976 178.179 176.117 0.145 0.000 1.136 226 I CA 0.676 62.076 61.300 0.167 0.000 1.425 226 I CB -0.256 37.808 38.000 0.106 0.000 1.079 226 I HN -0.090 nan 8.210 nan 0.000 0.425 227 A N -0.872 122.021 122.820 0.120 0.000 1.930 227 A HA -0.165 4.155 4.320 0.001 0.000 0.217 227 A C 2.313 179.986 177.584 0.147 0.000 1.175 227 A CA 2.222 54.319 52.037 0.100 0.000 0.627 227 A CB -1.240 17.790 19.000 0.050 0.000 0.815 227 A HN 0.437 nan 8.150 nan 0.000 0.443 228 T N 0.386 115.033 114.554 0.155 0.000 2.777 228 T HA -0.069 4.281 4.350 0.001 0.000 0.266 228 T C 1.788 176.544 174.700 0.094 0.000 1.040 228 T CA 1.458 63.638 62.100 0.133 0.000 1.141 228 T CB -0.391 68.500 68.868 0.039 0.000 0.868 228 T HN 0.420 nan 8.240 nan 0.000 0.444 229 I N 0.710 121.347 120.570 0.112 0.000 2.226 229 I HA -0.169 4.001 4.170 0.001 0.000 0.245 229 I C 2.535 178.808 176.117 0.260 0.000 1.100 229 I CA 1.360 62.762 61.300 0.170 0.000 1.374 229 I CB -0.258 37.911 38.000 0.283 0.000 1.057 229 I HN 0.175 nan 8.210 nan 0.000 0.413 230 K N 0.104 120.630 120.400 0.210 0.000 2.211 230 K HA -0.154 4.166 4.320 0.001 0.000 0.203 230 K C 2.086 178.810 176.600 0.208 0.000 1.050 230 K CA 1.262 57.649 56.287 0.166 0.000 0.945 230 K CB -0.163 32.398 32.500 0.102 0.000 0.732 230 K HN 0.254 nan 8.250 nan 0.000 0.451 231 F N 0.116 120.108 119.950 0.070 0.000 2.186 231 F HA -0.247 4.280 4.527 0.001 0.000 0.299 231 F C 2.204 178.044 175.800 0.067 0.000 1.090 231 F CA 0.988 59.019 58.000 0.050 0.000 1.307 231 F CB -0.023 38.995 39.000 0.030 0.000 1.019 231 F HN 0.009 nan 8.300 nan 0.000 0.489 232 Y N 1.109 121.330 120.300 -0.132 0.000 2.220 232 Y HA -0.153 4.399 4.550 0.002 0.000 0.291 232 Y C 2.752 178.597 175.900 -0.092 0.000 1.129 232 Y CA 1.827 59.799 58.100 -0.214 0.000 1.161 232 Y CB -0.543 37.827 38.460 -0.151 0.000 0.997 232 Y HN -0.039 nan 8.280 nan 0.000 0.522 233 R N 1.183 121.802 120.500 0.197 0.000 2.091 233 R HA -0.226 4.115 4.340 0.001 0.000 0.238 233 R C 2.142 178.451 176.300 0.015 0.000 1.136 233 R CA 2.322 58.539 56.100 0.195 0.000 0.959 233 R CB -0.261 30.178 30.300 0.232 0.000 0.856 233 R HN 0.512 nan 8.270 nan 0.000 0.437 234 K N -0.832 119.559 120.400 -0.015 0.000 2.283 234 K HA -0.078 4.243 4.320 0.001 0.000 0.202 234 K C 0.973 177.515 176.600 -0.097 0.000 1.048 234 K CA 1.704 57.981 56.287 -0.016 0.000 0.948 234 K CB 0.152 32.678 32.500 0.042 0.000 0.742 234 K HN 0.142 nan 8.250 nan 0.000 0.458 235 D N 0.836 121.090 120.400 -0.243 0.000 2.338 235 D HA 0.105 4.746 4.640 0.001 0.000 0.224 235 D C 1.937 178.037 176.300 -0.333 0.000 0.967 235 D CA 1.129 54.942 54.000 -0.311 0.000 0.896 235 D CB 0.041 40.563 40.800 -0.463 0.000 1.028 235 D HN 0.303 nan 8.370 nan 0.000 0.493 236 A N 0.042 122.585 122.820 -0.462 0.000 1.930 236 A HA 0.333 4.653 4.320 0.001 0.000 0.215 236 A C 1.826 179.321 177.584 -0.149 0.000 1.176 236 A CA 1.725 53.520 52.037 -0.402 0.000 0.632 236 A CB -0.336 18.300 19.000 -0.606 0.000 0.819 236 A HN 0.297 nan 8.150 nan 0.000 0.445 237 G N -1.212 107.548 108.800 -0.068 0.000 2.131 237 G HA2 -0.179 3.782 3.960 0.001 0.000 0.223 237 G HA3 -0.179 3.782 3.960 0.001 0.000 0.223 237 G C 0.363 175.301 174.900 0.065 0.000 0.990 237 G CA 0.558 45.661 45.100 0.004 0.000 0.671 237 G HN 1.128 nan 8.290 nan 0.000 0.521 238 S N 0.607 116.392 115.700 0.141 0.000 2.485 238 S HA 0.672 5.142 4.470 0.001 0.000 0.312 238 S C 0.484 175.222 174.600 0.231 0.000 1.102 238 S CA -0.491 57.837 58.200 0.214 0.000 1.066 238 S CB -0.210 63.166 63.200 0.293 0.000 1.102 238 S HN 0.499 nan 8.310 nan 0.000 0.519 239 L N 4.457 125.752 121.223 0.119 0.000 2.342 239 L HA 0.592 4.932 4.340 0.001 0.000 0.271 239 L C 0.168 177.071 176.870 0.055 0.000 1.008 239 L CA -0.821 54.049 54.840 0.050 0.000 0.818 239 L CB 1.796 43.870 42.059 0.024 0.000 1.296 239 L HN 0.502 nan 8.230 nan 0.000 0.427 240 M N 2.360 121.976 119.600 0.026 0.000 2.162 240 M HA 0.456 4.937 4.480 0.001 0.000 0.356 240 M C 0.190 176.500 176.300 0.018 0.000 1.303 240 M CA -0.189 55.130 55.300 0.031 0.000 1.116 240 M CB 1.120 33.740 32.600 0.034 0.000 1.632 240 M HN 0.789 nan 8.290 nan 0.000 0.469 241 A N 7.579 130.408 122.820 0.015 0.000 2.462 241 A HA 0.346 4.666 4.320 0.001 0.000 0.243 241 A C -1.808 175.790 177.584 0.023 0.000 1.076 241 A CA -1.288 50.756 52.037 0.012 0.000 0.773 241 A CB -0.420 18.584 19.000 0.007 0.000 1.010 241 A HN 0.761 nan 8.150 nan 0.000 0.493 242 P HA -0.234 nan 4.420 nan 0.000 0.216 242 P C 1.498 178.850 177.300 0.086 0.000 1.153 242 P CA 1.801 64.945 63.100 0.075 0.000 0.858 242 P CB -0.081 31.663 31.700 0.075 0.000 0.789 243 M N 0.359 119.986 119.600 0.045 0.000 2.117 243 M HA -0.117 4.364 4.480 0.001 0.000 0.262 243 M C 1.260 177.623 176.300 0.105 0.000 1.065 243 M CA 1.856 57.190 55.300 0.057 0.000 1.114 243 M CB -1.422 31.181 32.600 0.004 0.000 1.361 243 M HN -0.283 nan 8.290 nan 0.000 0.408 244 D N 0.214 120.637 120.400 0.038 0.000 2.144 244 D HA -0.017 4.623 4.640 0.001 0.000 0.200 244 D C 2.014 178.259 176.300 -0.092 0.000 0.978 244 D CA 1.673 55.663 54.000 -0.016 0.000 0.833 244 D CB -0.372 40.411 40.800 -0.029 0.000 0.961 244 D HN 0.502 nan 8.370 nan 0.000 0.470 245 A N 0.398 123.183 122.820 -0.060 0.000 1.877 245 A HA -0.169 4.151 4.320 0.001 0.000 0.216 245 A C 2.123 179.661 177.584 -0.077 0.000 1.186 245 A CA 1.118 53.078 52.037 -0.129 0.000 0.620 245 A CB -1.087 17.924 19.000 0.020 0.000 0.822 245 A HN 0.298 nan 8.150 nan 0.000 0.443 246 F N 0.664 120.573 119.950 -0.068 0.000 2.120 246 F HA -0.196 4.331 4.527 0.001 0.000 0.300 246 F C 1.815 177.566 175.800 -0.082 0.000 1.095 246 F CA 1.986 59.968 58.000 -0.031 0.000 1.249 246 F CB -0.287 38.713 39.000 0.001 0.000 0.995 246 F HN 0.147 nan 8.300 nan 0.000 0.480 247 L N -0.857 120.276 121.223 -0.150 0.000 2.109 247 L HA -0.230 4.110 4.340 0.001 0.000 0.207 247 L C 2.608 179.286 176.870 -0.320 0.000 1.086 247 L CA 1.067 55.742 54.840 -0.274 0.000 0.760 247 L CB -0.903 41.111 42.059 -0.075 0.000 0.910 247 L HN 0.295 nan 8.230 nan 0.000 0.437 248 C N -0.412 118.667 119.300 -0.368 0.000 2.446 248 C HA -0.091 4.370 4.460 0.001 0.000 0.277 248 C C 3.135 177.935 174.990 -0.316 0.000 1.275 248 C CA 0.657 59.379 59.018 -0.493 0.000 1.727 248 C CB -0.974 26.101 27.740 -1.108 0.000 2.010 248 C HN 0.608 nan 8.230 nan 0.000 0.486 249 A N 0.467 123.138 122.820 -0.249 0.000 1.877 249 A HA -0.212 4.108 4.320 0.001 0.000 0.216 249 A C 2.292 179.798 177.584 -0.129 0.000 1.186 249 A CA 1.729 53.763 52.037 -0.005 0.000 0.620 249 A CB -0.665 18.340 19.000 0.008 0.000 0.822 249 A HN 0.634 nan 8.150 nan 0.000 0.443 250 R N -0.634 119.677 120.500 -0.315 0.000 2.083 250 R HA -0.149 4.192 4.340 0.001 0.000 0.237 250 R C 2.267 178.425 176.300 -0.235 0.000 1.137 250 R CA 1.727 57.614 56.100 -0.354 0.000 0.951 250 R CB -0.731 29.211 30.300 -0.596 0.000 0.851 250 R HN 0.478 nan 8.270 nan 0.000 0.434 251 G N 0.448 109.115 108.800 -0.222 0.000 2.432 251 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 251 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 251 G C 1.396 176.325 174.900 0.049 0.000 1.135 251 G CA 0.626 45.675 45.100 -0.086 0.000 0.767 251 G HN 0.324 nan 8.290 nan 0.000 0.550 252 M N -0.539 119.078 119.600 0.028 0.000 2.394 252 M HA 0.134 4.614 4.480 0.001 0.000 0.264 252 M C 2.353 178.664 176.300 0.018 0.000 1.073 252 M CA 0.880 56.218 55.300 0.062 0.000 1.111 252 M CB 0.107 32.786 32.600 0.132 0.000 1.401 252 M HN -0.006 nan 8.290 nan 0.000 0.448 253 K N 0.284 120.676 120.400 -0.014 0.000 2.127 253 K HA -0.130 4.190 4.320 0.001 0.000 0.208 253 K C 1.605 178.201 176.600 -0.008 0.000 1.047 253 K CA 1.948 58.216 56.287 -0.031 0.000 0.927 253 K CB -0.771 31.695 32.500 -0.057 0.000 0.716 253 K HN 0.542 nan 8.250 nan 0.000 0.450 254 T N -2.128 112.441 114.554 0.025 0.000 3.176 254 T HA 0.159 4.510 4.350 0.001 0.000 0.263 254 T C 1.333 176.058 174.700 0.042 0.000 1.021 254 T CA -0.315 61.809 62.100 0.039 0.000 0.905 254 T CB 0.007 68.917 68.868 0.071 0.000 1.057 254 T HN -0.011 nan 8.240 nan 0.000 0.558 255 L N 2.296 123.538 121.223 0.031 0.000 1.989 255 L HA 0.137 4.477 4.340 0.001 0.000 0.211 255 L C -0.936 175.915 176.870 -0.031 0.000 1.071 255 L CA 2.001 56.851 54.840 0.017 0.000 0.749 255 L CB -1.063 40.991 42.059 -0.009 0.000 0.890 255 L HN 0.117 nan 8.230 nan 0.000 0.431 256 P HA -0.165 nan 4.420 nan 0.000 0.215 256 P C 1.914 179.193 177.300 -0.035 0.000 1.153 256 P CA 1.384 64.431 63.100 -0.088 0.000 0.853 256 P CB -0.074 31.590 31.700 -0.060 0.000 0.788 257 I N -0.816 119.752 120.570 -0.003 0.000 2.353 257 I HA -0.106 4.065 4.170 0.001 0.000 0.248 257 I C 2.201 178.325 176.117 0.012 0.000 1.119 257 I CA 1.236 62.544 61.300 0.013 0.000 1.417 257 I CB -0.422 37.585 38.000 0.012 0.000 1.078 257 I HN -0.251 nan 8.210 nan 0.000 0.421 258 R N -0.607 119.901 120.500 0.014 0.000 2.081 258 R HA -0.145 4.195 4.340 0.001 0.000 0.235 258 R C 2.097 178.446 176.300 0.081 0.000 1.131 258 R CA 1.559 57.656 56.100 -0.004 0.000 0.960 258 R CB -0.390 29.954 30.300 0.073 0.000 0.856 258 R HN 0.298 nan 8.270 nan 0.000 0.436 259 M N 0.583 120.266 119.600 0.138 0.000 2.229 259 M HA -0.151 4.329 4.480 0.001 0.000 0.264 259 M C 2.147 178.645 176.300 0.330 0.000 1.063 259 M CA 1.425 56.835 55.300 0.183 0.000 1.114 259 M CB -0.871 31.579 32.600 -0.250 0.000 1.387 259 M HN 0.219 nan 8.290 nan 0.000 0.420 260 Q N 0.372 120.304 119.800 0.220 0.000 2.084 260 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 260 Q C 1.994 178.084 176.000 0.151 0.000 0.978 260 Q CA 1.438 57.379 55.803 0.230 0.000 0.844 260 Q CB 0.004 28.821 28.738 0.132 0.000 0.898 260 Q HN 0.506 nan 8.270 nan 0.000 0.426 261 I N -0.098 120.513 120.570 0.068 0.000 2.286 261 I HA -0.255 3.916 4.170 0.001 0.000 0.245 261 I C 2.282 178.427 176.117 0.047 0.000 1.104 261 I CA 0.715 62.019 61.300 0.007 0.000 1.397 261 I CB -0.511 37.437 38.000 -0.087 0.000 1.072 261 I HN 0.256 nan 8.210 nan 0.000 0.417 262 H N 0.475 119.633 119.070 0.148 0.000 2.289 262 H HA -0.246 4.311 4.556 0.001 0.000 0.296 262 H C 2.257 177.699 175.328 0.190 0.000 1.091 262 H CA 2.079 58.239 56.048 0.188 0.000 1.274 262 H CB -0.464 29.439 29.762 0.234 0.000 1.364 262 H HN 0.344 nan 8.280 nan 0.000 0.490 263 M N 0.952 120.749 119.600 0.328 0.000 2.080 263 M HA -0.205 4.275 4.480 0.001 0.000 0.260 263 M C 2.440 178.826 176.300 0.143 0.000 1.068 263 M CA 2.291 57.719 55.300 0.214 0.000 1.109 263 M CB -0.074 32.564 32.600 0.063 0.000 1.342 263 M HN 0.411 nan 8.290 nan 0.000 0.405 264 E N -0.660 119.604 120.200 0.108 0.000 2.072 264 E HA -0.181 4.170 4.350 0.001 0.000 0.190 264 E C 1.500 178.128 176.600 0.048 0.000 0.982 264 E CA 1.572 58.006 56.400 0.056 0.000 0.803 264 E CB -0.778 28.947 29.700 0.041 0.000 0.755 264 E HN 0.678 nan 8.360 nan 0.000 0.453 265 N N 0.989 119.737 118.700 0.080 0.000 2.069 265 N HA -0.131 4.610 4.740 0.001 0.000 0.191 265 N C 2.126 177.704 175.510 0.114 0.000 1.031 265 N CA 1.046 54.148 53.050 0.086 0.000 0.852 265 N CB -0.324 38.226 38.487 0.105 0.000 1.018 265 N HN 0.340 nan 8.380 nan 0.000 0.423 266 G N 1.486 110.396 108.800 0.184 0.000 2.440 266 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 266 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 266 G C 1.559 176.382 174.900 -0.128 0.000 1.154 266 G CA 0.438 45.680 45.100 0.237 0.000 0.767 266 G HN 0.142 nan 8.290 nan 0.000 0.552 267 L N -0.258 120.838 121.223 -0.213 0.000 2.056 267 L HA -0.028 4.313 4.340 0.001 0.000 0.207 267 L C 2.966 179.663 176.870 -0.289 0.000 1.078 267 L CA 1.271 55.839 54.840 -0.453 0.000 0.749 267 L CB -0.203 41.702 42.059 -0.257 0.000 0.901 267 L HN 0.171 nan 8.230 nan 0.000 0.433 268 K N -0.757 119.571 120.400 -0.119 0.000 2.103 268 K HA -0.091 4.229 4.320 0.001 0.000 0.204 268 K C 2.010 178.615 176.600 0.008 0.000 1.052 268 K CA 0.889 57.146 56.287 -0.050 0.000 0.945 268 K CB -0.077 32.411 32.500 -0.020 0.000 0.722 268 K HN 0.074 nan 8.250 nan 0.000 0.443 269 V N 1.359 121.300 119.914 0.046 0.000 2.307 269 V HA -0.239 3.881 4.120 0.001 0.000 0.245 269 V C 2.321 178.518 176.094 0.172 0.000 1.045 269 V CA 2.060 64.467 62.300 0.179 0.000 1.024 269 V CB -0.605 31.394 31.823 0.293 0.000 0.651 269 V HN 0.346 nan 8.190 nan 0.000 0.449 270 A N -0.308 122.450 122.820 -0.103 0.000 1.902 270 A HA -0.245 4.075 4.320 0.001 0.000 0.217 270 A C 2.286 179.757 177.584 -0.189 0.000 1.181 270 A CA 2.009 53.846 52.037 -0.333 0.000 0.623 270 A CB -0.437 17.954 19.000 -1.015 0.000 0.818 270 A HN 0.537 nan 8.150 nan 0.000 0.443 271 K N -1.569 118.729 120.400 -0.170 0.000 2.148 271 K HA -0.073 4.247 4.320 0.001 0.000 0.204 271 K C 1.739 178.337 176.600 -0.004 0.000 1.050 271 K CA 1.448 57.676 56.287 -0.099 0.000 0.942 271 K CB -0.293 32.151 32.500 -0.093 0.000 0.724 271 K HN 0.600 nan 8.250 nan 0.000 0.446 272 F N 1.490 121.395 119.950 -0.075 0.000 2.113 272 F HA -0.140 4.387 4.527 0.001 0.000 0.297 272 F C 1.666 177.453 175.800 -0.022 0.000 1.103 272 F CA 1.156 59.136 58.000 -0.034 0.000 1.248 272 F CB -0.075 38.908 39.000 -0.028 0.000 0.999 272 F HN -0.135 nan 8.300 nan 0.000 0.475 273 L N 0.393 121.433 121.223 -0.305 0.000 2.046 273 L HA -0.203 4.138 4.340 0.001 0.000 0.208 273 L C 2.533 179.244 176.870 -0.264 0.000 1.077 273 L CA 1.887 56.464 54.840 -0.438 0.000 0.747 273 L CB -0.889 40.955 42.059 -0.357 0.000 0.896 273 L HN 0.259 nan 8.230 nan 0.000 0.432 274 E N 0.442 120.551 120.200 -0.152 0.000 2.110 274 E HA -0.285 4.065 4.350 0.001 0.000 0.193 274 E C 2.002 178.548 176.600 -0.089 0.000 0.988 274 E CA 1.444 57.793 56.400 -0.085 0.000 0.804 274 E CB 0.147 29.806 29.700 -0.069 0.000 0.745 274 E HN 0.575 nan 8.360 nan 0.000 0.458 275 Q N -0.542 119.185 119.800 -0.121 0.000 2.425 275 Q HA -0.006 4.334 4.340 0.001 0.000 0.204 275 Q C 0.369 176.283 176.000 -0.143 0.000 0.933 275 Q CA 0.586 56.325 55.803 -0.106 0.000 0.939 275 Q CB -0.073 28.622 28.738 -0.073 0.000 1.044 275 Q HN 0.180 nan 8.270 nan 0.000 0.513 276 H N 0.877 119.764 119.070 -0.306 0.000 2.610 276 H HA 0.111 4.667 4.556 0.001 0.000 0.336 276 H C 0.120 175.345 175.328 -0.173 0.000 1.087 276 H CA 0.015 55.876 56.048 -0.312 0.000 1.405 276 H CB 1.572 31.010 29.762 -0.540 0.000 1.460 276 H HN 0.225 nan 8.280 nan 0.000 0.538 277 E N 3.544 123.544 120.200 -0.334 0.000 2.204 277 E HA -0.109 4.242 4.350 0.001 0.000 0.194 277 E C 1.456 178.072 176.600 0.026 0.000 0.989 277 E CA 1.111 57.427 56.400 -0.139 0.000 0.824 277 E CB 0.219 29.803 29.700 -0.194 0.000 0.756 277 E HN 0.549 nan 8.360 nan 0.000 0.477 278 K N -0.250 120.289 120.400 0.233 0.000 2.288 278 K HA -0.000 4.320 4.320 0.001 0.000 0.201 278 K C 0.083 176.763 176.600 0.133 0.000 1.048 278 K CA 0.306 56.708 56.287 0.191 0.000 0.956 278 K CB 0.253 32.883 32.500 0.218 0.000 0.746 278 K HN 0.165 nan 8.250 nan 0.000 0.461 279 I N 1.667 122.309 120.570 0.120 0.000 2.342 279 I HA -0.005 4.166 4.170 0.001 0.000 0.291 279 I C 1.621 177.791 176.117 0.087 0.000 1.010 279 I CA 0.023 61.382 61.300 0.098 0.000 1.308 279 I CB 1.369 39.376 38.000 0.011 0.000 1.400 279 I HN -0.232 nan 8.210 nan 0.000 0.488 280 V N 5.610 125.592 119.914 0.113 0.000 2.346 280 V HA -0.022 4.098 4.120 0.001 0.000 0.244 280 V C 0.917 177.066 176.094 0.092 0.000 1.037 280 V CA 1.392 63.745 62.300 0.089 0.000 1.029 280 V CB -0.244 31.632 31.823 0.089 0.000 0.663 280 V HN 0.782 nan 8.190 nan 0.000 0.454 281 K N -0.890 119.590 120.400 0.135 0.000 2.562 281 K HA 0.563 4.883 4.320 0.001 0.000 0.267 281 K C -2.086 174.644 176.600 0.215 0.000 0.938 281 K CA -0.462 55.913 56.287 0.146 0.000 0.840 281 K CB 2.701 35.283 32.500 0.137 0.000 1.390 281 K HN -0.088 nan 8.250 nan 0.000 0.428 282 V N 3.041 123.076 119.914 0.203 0.000 2.444 282 V HA 0.310 4.430 4.120 0.001 0.000 0.294 282 V C -0.870 175.370 176.094 0.243 0.000 1.022 282 V CA -0.983 61.476 62.300 0.265 0.000 0.850 282 V CB 1.573 33.495 31.823 0.166 0.000 0.992 282 V HN 0.684 nan 8.190 nan 0.000 0.426 283 N N 3.275 122.141 118.700 0.278 0.000 3.229 283 N HA 0.209 4.949 4.740 0.001 0.000 0.275 283 N C -0.478 174.888 175.510 -0.239 0.000 1.225 283 N CA -0.122 52.978 53.050 0.083 0.000 1.119 283 N CB -0.178 38.453 38.487 0.239 0.000 1.392 283 N HN 0.669 nan 8.380 nan 0.000 0.520 284 H N 1.739 120.510 119.070 -0.498 0.000 2.481 284 H HA 0.254 4.810 4.556 0.001 0.000 0.333 284 H C -1.900 172.955 175.328 -0.788 0.000 1.066 284 H CA -1.996 53.694 56.048 -0.596 0.000 1.209 284 H CB 2.101 31.439 29.762 -0.707 0.000 1.445 284 H HN 0.183 nan 8.280 nan 0.000 0.488 285 P HA -0.013 nan 4.420 nan 0.000 0.234 285 P C 1.041 178.236 177.300 -0.176 0.000 1.167 285 P CA 0.776 63.657 63.100 -0.364 0.000 0.763 285 P CB 0.130 31.748 31.700 -0.137 0.000 0.835 286 G N -0.584 107.977 108.800 -0.397 0.000 2.939 286 G HA2 0.149 4.110 3.960 0.001 0.000 0.210 286 G HA3 0.149 4.110 3.960 0.001 0.000 0.210 286 G C 0.554 175.233 174.900 -0.369 0.000 1.160 286 G CA -0.142 44.488 45.100 -0.784 0.000 0.770 286 G HN 0.192 nan 8.290 nan 0.000 0.543 287 L N 0.435 121.479 121.223 -0.299 0.000 2.395 287 L HA 0.277 4.617 4.340 0.001 0.000 0.269 287 L C 1.294 177.852 176.870 -0.520 0.000 1.133 287 L CA -0.415 54.218 54.840 -0.346 0.000 0.812 287 L CB 1.475 43.417 42.059 -0.194 0.000 1.125 287 L HN 0.133 nan 8.230 nan 0.000 0.452 288 E N 0.464 120.371 120.200 -0.488 0.000 2.274 288 E HA -0.151 4.199 4.350 0.001 0.000 0.194 288 E C 1.878 178.401 176.600 -0.128 0.000 0.996 288 E CA 1.192 57.353 56.400 -0.398 0.000 0.840 288 E CB 0.197 29.771 29.700 -0.211 0.000 0.772 288 E HN 0.794 nan 8.360 nan 0.000 0.491 289 S N 0.334 115.994 115.700 -0.067 0.000 2.453 289 S HA -0.103 4.367 4.470 0.001 0.000 0.231 289 S C 0.596 175.243 174.600 0.078 0.000 1.005 289 S CA -0.038 58.168 58.200 0.010 0.000 0.949 289 S CB -0.215 62.996 63.200 0.019 0.000 0.774 289 S HN 0.151 nan 8.310 nan 0.000 0.510 290 F N 4.380 124.302 119.950 -0.046 0.000 2.438 290 F HA 0.474 5.001 4.527 0.001 0.000 0.356 290 F C -2.682 173.150 175.800 0.053 0.000 1.099 290 F CA -2.851 55.156 58.000 0.012 0.000 1.185 290 F CB 0.431 39.443 39.000 0.020 0.000 1.115 290 F HN -0.029 nan 8.300 nan 0.000 0.526 291 P HA 0.247 nan 4.420 nan 0.000 0.266 291 P C 0.241 177.311 177.300 -0.383 0.000 1.215 291 P CA 0.789 63.645 63.100 -0.407 0.000 0.763 291 P CB 0.613 32.063 31.700 -0.417 0.000 0.806 292 G N 2.283 111.043 108.800 -0.067 0.000 2.159 292 G HA2 -0.283 3.677 3.960 0.001 0.000 0.227 292 G HA3 -0.283 3.677 3.960 0.001 0.000 0.227 292 G C 1.089 176.111 174.900 0.204 0.000 0.986 292 G CA 0.230 45.363 45.100 0.054 0.000 0.651 292 G HN 0.698 nan 8.290 nan 0.000 0.523 293 H N 0.733 119.902 119.070 0.166 0.000 2.353 293 H HA -0.066 4.491 4.556 0.001 0.000 0.300 293 H C 1.960 177.376 175.328 0.147 0.000 1.090 293 H CA 1.743 57.907 56.048 0.194 0.000 1.327 293 H CB 0.156 30.014 29.762 0.160 0.000 1.383 293 H HN 0.448 nan 8.280 nan 0.000 0.508 294 D N 0.646 121.053 120.400 0.012 0.000 2.144 294 D HA -0.112 4.528 4.640 0.001 0.000 0.199 294 D C 2.434 178.708 176.300 -0.044 0.000 0.984 294 D CA 0.992 54.960 54.000 -0.054 0.000 0.834 294 D CB -0.041 40.774 40.800 0.025 0.000 0.955 294 D HN 0.494 nan 8.370 nan 0.000 0.465 295 I N 1.287 121.860 120.570 0.005 0.000 2.286 295 I HA -0.189 3.982 4.170 0.001 0.000 0.245 295 I C 2.584 178.715 176.117 0.023 0.000 1.104 295 I CA 0.779 62.089 61.300 0.016 0.000 1.397 295 I CB -0.181 37.839 38.000 0.033 0.000 1.072 295 I HN -0.103 nan 8.210 nan 0.000 0.417 296 A N 1.910 124.765 122.820 0.058 0.000 1.902 296 A HA -0.245 4.075 4.320 0.001 0.000 0.217 296 A C 2.319 179.935 177.584 0.052 0.000 1.181 296 A CA 2.127 54.231 52.037 0.111 0.000 0.623 296 A CB -0.576 18.574 19.000 0.249 0.000 0.818 296 A HN 0.552 nan 8.150 nan 0.000 0.443 297 K N -0.449 119.927 120.400 -0.040 0.000 2.288 297 K HA 0.004 4.325 4.320 0.001 0.000 0.201 297 K C 1.702 178.251 176.600 -0.085 0.000 1.048 297 K CA 1.391 57.625 56.287 -0.088 0.000 0.956 297 K CB -0.085 32.298 32.500 -0.195 0.000 0.746 297 K HN 0.359 nan 8.250 nan 0.000 0.461 298 K N 0.806 121.170 120.400 -0.059 0.000 2.098 298 K HA -0.011 4.310 4.320 0.001 0.000 0.203 298 K C 2.084 178.668 176.600 -0.028 0.000 1.051 298 K CA 1.262 57.526 56.287 -0.037 0.000 0.957 298 K CB 0.142 32.628 32.500 -0.023 0.000 0.738 298 K HN 0.225 nan 8.250 nan 0.000 0.447 299 Q N -0.435 119.354 119.800 -0.017 0.000 2.424 299 Q HA 0.151 4.492 4.340 0.001 0.000 0.204 299 Q C 0.248 176.244 176.000 -0.008 0.000 0.933 299 Q CA 0.341 56.141 55.803 -0.004 0.000 0.929 299 Q CB 0.515 29.259 28.738 0.010 0.000 1.037 299 Q HN 0.239 nan 8.270 nan 0.000 0.511 300 M N -1.388 118.189 119.600 -0.038 0.000 2.662 300 M HA 0.274 4.755 4.480 0.001 0.000 0.310 300 M C 0.305 176.528 176.300 -0.129 0.000 1.204 300 M CA -0.335 54.928 55.300 -0.061 0.000 0.891 300 M CB 1.957 34.511 32.600 -0.077 0.000 1.732 300 M HN -0.278 nan 8.290 nan 0.000 0.467 301 T N 0.375 114.884 114.554 -0.076 0.000 3.060 301 T HA 0.343 4.693 4.350 0.001 0.000 0.249 301 T C 0.433 174.948 174.700 -0.309 0.000 1.079 301 T CA 0.579 62.638 62.100 -0.068 0.000 1.013 301 T CB 0.213 69.145 68.868 0.106 0.000 0.975 301 T HN 0.901 nan 8.240 nan 0.000 0.518 302 G N -0.315 108.095 108.800 -0.649 0.000 2.500 302 G HA2 0.552 4.512 3.960 0.001 0.000 0.299 302 G HA3 0.552 4.512 3.960 0.001 0.000 0.299 302 G C -2.291 171.845 174.900 -1.274 0.000 1.242 302 G CA -0.826 43.423 45.100 -1.417 0.000 0.859 302 G HN 0.188 nan 8.290 nan 0.000 0.481 303 Y N -0.574 119.368 120.300 -0.596 0.000 2.524 303 Y HA 0.623 5.173 4.550 0.001 0.000 0.347 303 Y C 0.885 176.771 175.900 -0.024 0.000 1.005 303 Y CA -0.375 57.631 58.100 -0.157 0.000 1.025 303 Y CB 2.028 40.462 38.460 -0.042 0.000 1.275 303 Y HN 0.852 nan 8.280 nan 0.000 0.460 304 G N 0.090 108.984 108.800 0.155 0.000 2.653 304 G HA2 0.341 4.301 3.960 0.001 0.000 0.265 304 G HA3 0.341 4.301 3.960 0.001 0.000 0.265 304 G C 0.441 175.428 174.900 0.144 0.000 1.237 304 G CA -0.110 44.985 45.100 -0.008 0.000 0.946 304 G HN 0.752 nan 8.290 nan 0.000 0.522 305 S N -1.918 113.913 115.700 0.219 0.000 2.593 305 S HA 0.217 4.687 4.470 0.001 0.000 0.236 305 S C 0.436 175.246 174.600 0.351 0.000 0.991 305 S CA -0.262 58.159 58.200 0.368 0.000 0.963 305 S CB 0.311 63.760 63.200 0.414 0.000 0.865 305 S HN 0.394 nan 8.310 nan 0.000 0.488 306 T N 3.867 118.500 114.554 0.132 0.000 2.744 306 T HA 0.650 5.000 4.350 0.001 0.000 0.291 306 T C -0.693 174.089 174.700 0.136 0.000 0.957 306 T CA -0.482 61.571 62.100 -0.079 0.000 1.002 306 T CB 0.109 68.609 68.868 -0.615 0.000 0.919 306 T HN 0.487 nan 8.240 nan 0.000 0.468 307 F N 1.757 121.747 119.950 0.067 0.000 2.685 307 F HA 0.859 5.387 4.527 0.001 0.000 0.315 307 F C -2.000 173.907 175.800 0.178 0.000 1.126 307 F CA -1.889 56.180 58.000 0.116 0.000 0.950 307 F CB 0.977 40.024 39.000 0.078 0.000 1.360 307 F HN 0.373 nan 8.300 nan 0.000 0.469 308 L N 2.546 123.934 121.223 0.276 0.000 2.342 308 L HA 0.862 5.203 4.340 0.001 0.000 0.271 308 L C -1.288 175.764 176.870 0.302 0.000 1.008 308 L CA -0.908 54.001 54.840 0.115 0.000 0.818 308 L CB 1.828 43.939 42.059 0.087 0.000 1.296 308 L HN 0.736 nan 8.230 nan 0.000 0.427 309 F N 0.483 120.489 119.950 0.095 0.000 2.613 309 F HA 0.641 5.168 4.527 0.001 0.000 0.310 309 F C -0.842 175.010 175.800 0.087 0.000 1.085 309 F CA -0.938 57.138 58.000 0.126 0.000 0.945 309 F CB 1.259 40.352 39.000 0.156 0.000 1.298 309 F HN 0.575 nan 8.300 nan 0.000 0.455 310 E N 3.380 123.746 120.200 0.276 0.000 2.156 310 E HA 0.389 4.740 4.350 0.001 0.000 0.279 310 E C -0.843 175.883 176.600 0.211 0.000 0.965 310 E CA -0.854 55.641 56.400 0.160 0.000 0.789 310 E CB 0.935 30.713 29.700 0.131 0.000 1.098 310 E HN 0.589 nan 8.360 nan 0.000 0.397 311 M N 3.139 122.830 119.600 0.151 0.000 2.494 311 M HA 0.237 4.718 4.480 0.001 0.000 0.300 311 M C 0.850 177.217 176.300 0.112 0.000 1.189 311 M CA -0.166 55.226 55.300 0.153 0.000 0.982 311 M CB 0.808 33.487 32.600 0.133 0.000 1.534 311 M HN 0.484 nan 8.290 nan 0.000 0.488 312 K N 0.299 120.756 120.400 0.094 0.000 2.365 312 K HA -0.009 4.311 4.320 0.001 0.000 0.199 312 K C 0.264 176.909 176.600 0.075 0.000 1.045 312 K CA 0.538 56.869 56.287 0.073 0.000 0.962 312 K CB 0.217 32.751 32.500 0.056 0.000 0.759 312 K HN 0.792 nan 8.250 nan 0.000 0.469 313 S N -2.145 113.608 115.700 0.088 0.000 2.587 313 S HA 0.152 4.622 4.470 0.001 0.000 0.269 313 S C 0.182 174.873 174.600 0.152 0.000 1.154 313 S CA -1.021 57.247 58.200 0.113 0.000 0.824 313 S CB 0.240 63.490 63.200 0.083 0.000 1.118 313 S HN 0.111 nan 8.310 nan 0.000 0.462 314 F N 1.551 121.528 119.950 0.046 0.000 2.134 314 F HA -0.005 4.523 4.527 0.001 0.000 0.299 314 F C 2.033 177.838 175.800 0.009 0.000 1.097 314 F CA 2.035 60.063 58.000 0.046 0.000 1.264 314 F CB -0.124 38.901 39.000 0.041 0.000 1.001 314 F HN 0.741 nan 8.300 nan 0.000 0.479 315 E N 0.744 120.836 120.200 -0.180 0.000 2.106 315 E HA -0.117 4.233 4.350 0.001 0.000 0.192 315 E C 2.261 178.754 176.600 -0.178 0.000 0.984 315 E CA 1.209 57.447 56.400 -0.270 0.000 0.806 315 E CB -0.557 29.091 29.700 -0.087 0.000 0.750 315 E HN 0.499 nan 8.360 nan 0.000 0.458 316 A N 0.866 123.641 122.820 -0.075 0.000 1.898 316 A HA -0.064 4.256 4.320 0.001 0.000 0.216 316 A C 2.349 179.919 177.584 -0.023 0.000 1.181 316 A CA 1.747 53.767 52.037 -0.027 0.000 0.620 316 A CB -0.787 18.225 19.000 0.019 0.000 0.819 316 A HN 0.286 nan 8.150 nan 0.000 0.442 317 A N -0.076 122.721 122.820 -0.037 0.000 1.902 317 A HA -0.178 4.142 4.320 0.001 0.000 0.217 317 A C 2.157 179.678 177.584 -0.104 0.000 1.181 317 A CA 1.977 54.002 52.037 -0.020 0.000 0.623 317 A CB -0.478 18.553 19.000 0.052 0.000 0.818 317 A HN 0.541 nan 8.150 nan 0.000 0.443 318 K N -0.080 120.145 120.400 -0.292 0.000 2.057 318 K HA -0.207 4.113 4.320 0.001 0.000 0.207 318 K C 2.153 178.694 176.600 -0.098 0.000 1.049 318 K CA 1.885 57.986 56.287 -0.309 0.000 0.931 318 K CB -0.216 31.962 32.500 -0.536 0.000 0.714 318 K HN 0.437 nan 8.250 nan 0.000 0.440 319 K N 0.546 120.920 120.400 -0.043 0.000 2.057 319 K HA -0.164 4.156 4.320 0.001 0.000 0.207 319 K C 2.257 178.964 176.600 0.179 0.000 1.049 319 K CA 1.203 57.546 56.287 0.093 0.000 0.931 319 K CB -0.129 32.372 32.500 0.002 0.000 0.714 319 K HN 0.132 nan 8.250 nan 0.000 0.440 320 L N 0.972 122.250 121.223 0.091 0.000 1.988 320 L HA -0.110 4.230 4.340 0.001 0.000 0.207 320 L C 2.103 179.042 176.870 0.114 0.000 1.071 320 L CA 1.724 56.631 54.840 0.112 0.000 0.744 320 L CB -0.354 41.779 42.059 0.122 0.000 0.893 320 L HN 0.220 nan 8.230 nan 0.000 0.433 321 M N -0.837 118.804 119.600 0.068 0.000 2.202 321 M HA -0.195 4.285 4.480 0.001 0.000 0.262 321 M C 1.486 177.788 176.300 0.004 0.000 1.063 321 M CA 1.670 56.993 55.300 0.038 0.000 1.097 321 M CB -0.322 32.282 32.600 0.007 0.000 1.382 321 M HN 0.348 nan 8.290 nan 0.000 0.413 322 E N -1.509 118.677 120.200 -0.023 0.000 2.463 322 E HA 0.002 4.353 4.350 0.001 0.000 0.193 322 E C -0.024 176.353 176.600 -0.372 0.000 1.041 322 E CA 0.199 56.493 56.400 -0.175 0.000 0.879 322 E CB 0.252 29.812 29.700 -0.233 0.000 0.997 322 E HN 0.587 nan 8.360 nan 0.000 0.478 323 H N -0.564 118.509 119.070 0.006 0.000 2.665 323 H HA 0.258 4.815 4.556 0.001 0.000 0.248 323 H C -0.566 174.774 175.328 0.019 0.000 1.175 323 H CA -0.202 55.855 56.048 0.014 0.000 0.952 323 H CB 0.464 30.238 29.762 0.019 0.000 1.883 323 H HN -0.080 nan 8.280 nan 0.000 0.623 324 L N 0.388 121.658 121.223 0.078 0.000 2.343 324 L HA 0.316 4.656 4.340 0.001 0.000 0.275 324 L C 0.763 177.654 176.870 0.035 0.000 1.056 324 L CA -0.354 54.522 54.840 0.060 0.000 0.804 324 L CB 1.601 43.691 42.059 0.052 0.000 1.203 324 L HN 0.033 nan 8.230 nan 0.000 0.440 325 K N 0.839 121.258 120.400 0.032 0.000 2.365 325 K HA 0.133 4.453 4.320 0.001 0.000 0.195 325 K C 1.209 177.817 176.600 0.014 0.000 1.079 325 K CA 0.277 56.576 56.287 0.021 0.000 0.979 325 K CB 0.573 33.087 32.500 0.023 0.000 0.929 325 K HN 0.389 nan 8.250 nan 0.000 0.523 326 V N 0.198 120.120 119.914 0.014 0.000 2.490 326 V HA -0.002 4.119 4.120 0.001 0.000 0.238 326 V C 0.712 176.814 176.094 0.013 0.000 1.056 326 V CA 0.217 62.523 62.300 0.010 0.000 1.075 326 V CB 0.031 31.858 31.823 0.006 0.000 0.746 326 V HN 0.145 nan 8.190 nan 0.000 0.479 327 C N 2.075 121.387 119.300 0.020 0.000 2.642 327 C HA 0.392 4.852 4.460 0.001 0.000 0.420 327 C C 0.977 175.976 174.990 0.015 0.000 1.349 327 C CA -0.020 59.011 59.018 0.022 0.000 1.821 327 C CB -0.767 26.994 27.740 0.036 0.000 2.637 327 C HN 0.584 nan 8.230 nan 0.000 0.605 328 T N 3.420 117.979 114.554 0.009 0.000 2.771 328 T HA 0.425 4.775 4.350 0.001 0.000 0.281 328 T C -0.550 174.152 174.700 0.003 0.000 0.982 328 T CA -0.614 61.488 62.100 0.003 0.000 0.978 328 T CB 0.415 69.283 68.868 -0.000 0.000 0.930 328 T HN 0.556 nan 8.240 nan 0.000 0.447 329 L N 5.502 126.726 121.223 0.001 0.000 2.485 329 L HA 0.642 4.982 4.340 0.001 0.000 0.279 329 L C -0.095 176.778 176.870 0.005 0.000 1.124 329 L CA 0.710 55.552 54.840 0.004 0.000 0.888 329 L CB -0.939 41.117 42.059 -0.004 0.000 1.217 329 L HN 0.947 nan 8.230 nan 0.000 0.464 330 A N 3.832 126.657 122.820 0.009 0.000 2.597 330 A HA 0.624 4.945 4.320 0.001 0.000 0.292 330 A C -0.671 176.922 177.584 0.014 0.000 1.057 330 A CA -0.218 51.825 52.037 0.010 0.000 0.674 330 A CB 0.632 19.633 19.000 0.001 0.000 1.278 330 A HN 0.921 nan 8.150 nan 0.000 0.416 331 V N -0.525 119.400 119.914 0.019 0.000 3.596 331 V HA 0.862 4.983 4.120 0.001 0.000 0.288 331 V C 0.719 176.814 176.094 0.002 0.000 1.021 331 V CA 0.506 62.821 62.300 0.026 0.000 1.020 331 V CB 0.695 32.545 31.823 0.044 0.000 1.243 331 V HN 2.930 nan 8.190 nan 0.000 0.433 332 S N -0.410 115.290 115.700 -0.000 0.000 3.960 332 S HA -0.041 4.429 4.470 0.001 0.000 0.671 332 S C -0.888 173.660 174.600 -0.085 0.000 1.405 332 S CA 0.738 58.911 58.200 -0.045 0.000 1.519 332 S CB -1.223 61.945 63.200 -0.053 0.000 0.362 332 S HN 2.486 nan 8.310 nan 0.000 1.244 333 L N -1.252 119.874 121.223 -0.162 0.000 2.828 333 L HA 0.868 5.209 4.340 0.001 0.000 0.264 333 L C 1.199 177.785 176.870 -0.473 0.000 1.106 333 L CA -0.217 54.455 54.840 -0.281 0.000 0.955 333 L CB 0.611 42.482 42.059 -0.313 0.000 1.558 333 L HN 2.194 nan 8.230 nan 0.000 0.386 334 G N -0.834 107.477 108.800 -0.814 0.000 2.166 334 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 334 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 334 G C 0.253 174.749 174.900 -0.674 0.000 0.986 334 G CA 0.342 44.555 45.100 -1.478 0.000 0.683 334 G HN 0.879 nan 8.290 nan 0.000 0.527 335 C N -1.056 118.035 119.300 -0.348 0.000 2.500 335 C HA 0.550 5.010 4.460 0.001 0.000 0.367 335 C C 2.333 177.309 174.990 -0.023 0.000 1.283 335 C CA 0.126 59.052 59.018 -0.154 0.000 2.456 335 C CB 1.089 28.764 27.740 -0.107 0.000 2.457 335 C HN 0.695 nan 8.230 nan 0.000 0.632 336 V N 2.566 122.445 119.914 -0.059 0.000 2.490 336 V HA -0.032 4.088 4.120 0.001 0.000 0.250 336 V C 0.949 177.044 176.094 0.002 0.000 1.061 336 V CA 2.448 64.717 62.300 -0.052 0.000 1.064 336 V CB -0.512 31.177 31.823 -0.224 0.000 0.670 336 V HN 0.970 nan 8.190 nan 0.000 0.461 337 D N -1.262 119.136 120.400 -0.004 0.000 2.272 337 D HA 0.165 4.806 4.640 0.001 0.000 0.247 337 D C -0.385 175.926 176.300 0.018 0.000 0.990 337 D CA -0.367 53.638 54.000 0.008 0.000 0.931 337 D CB 1.379 42.178 40.800 -0.003 0.000 1.195 337 D HN 0.088 nan 8.370 nan 0.000 0.477 338 T N 1.421 115.990 114.554 0.026 0.000 2.834 338 T HA 0.279 4.630 4.350 0.001 0.000 0.298 338 T C 0.059 174.763 174.700 0.007 0.000 0.966 338 T CA -0.352 61.765 62.100 0.029 0.000 1.141 338 T CB 0.165 69.058 68.868 0.042 0.000 0.905 338 T HN 0.167 nan 8.240 nan 0.000 0.535 339 L N 3.580 124.796 121.223 -0.011 0.000 2.322 339 L HA 0.728 5.068 4.340 0.001 0.000 0.269 339 L C -0.211 176.650 176.870 -0.014 0.000 1.012 339 L CA -0.769 54.060 54.840 -0.019 0.000 0.815 339 L CB 1.651 43.684 42.059 -0.043 0.000 1.295 339 L HN 0.630 nan 8.230 nan 0.000 0.438 340 I N 0.963 121.531 120.570 -0.003 0.000 2.692 340 I HA 0.490 4.660 4.170 0.001 0.000 0.293 340 I C -1.494 174.631 176.117 0.013 0.000 1.200 340 I CA -0.147 61.154 61.300 0.003 0.000 1.036 340 I CB 2.128 40.146 38.000 0.029 0.000 1.258 340 I HN 0.850 nan 8.210 nan 0.000 0.421 341 E N 5.132 125.340 120.200 0.013 0.000 2.445 341 E HA 0.389 4.740 4.350 0.001 0.000 0.279 341 E C -1.619 175.029 176.600 0.080 0.000 1.018 341 E CA -0.789 55.642 56.400 0.053 0.000 0.816 341 E CB 1.224 30.958 29.700 0.057 0.000 1.356 341 E HN 0.495 nan 8.360 nan 0.000 0.462 342 H N 1.370 120.451 119.070 0.018 0.000 2.691 342 H HA 0.279 4.835 4.556 0.001 0.000 0.281 342 H C -2.030 173.335 175.328 0.062 0.000 1.121 342 H CA -2.276 53.792 56.048 0.033 0.000 1.254 342 H CB 1.406 31.214 29.762 0.076 0.000 1.390 342 H HN 0.316 nan 8.280 nan 0.000 0.491 343 P HA -0.161 nan 4.420 nan 0.000 0.216 343 P C 1.301 178.555 177.300 -0.076 0.000 1.150 343 P CA 1.843 64.919 63.100 -0.039 0.000 0.843 343 P CB 0.213 31.866 31.700 -0.078 0.000 0.787 344 A N -0.379 122.251 122.820 -0.316 0.000 1.969 344 A HA -0.131 4.190 4.320 0.001 0.000 0.218 344 A C 2.130 179.722 177.584 0.013 0.000 1.169 344 A CA 2.176 54.115 52.037 -0.162 0.000 0.635 344 A CB -1.139 17.734 19.000 -0.211 0.000 0.810 344 A HN 0.365 nan 8.150 nan 0.000 0.445 345 S N -2.934 112.863 115.700 0.162 0.000 2.540 345 S HA 0.419 4.889 4.470 0.001 0.000 0.222 345 S C 1.210 175.893 174.600 0.139 0.000 1.008 345 S CA 0.268 58.588 58.200 0.201 0.000 0.939 345 S CB 0.018 63.403 63.200 0.307 0.000 0.865 345 S HN 0.412 nan 8.310 nan 0.000 0.499 346 M N 1.479 121.153 119.600 0.124 0.000 3.119 346 M HA 0.178 4.658 4.480 0.001 0.000 0.160 346 M C 2.327 178.649 176.300 0.037 0.000 1.675 346 M CA 1.060 56.411 55.300 0.085 0.000 1.577 346 M CB -0.514 32.150 32.600 0.106 0.000 0.826 346 M HN 0.284 nan 8.290 nan 0.000 0.549 347 T N -1.569 113.013 114.554 0.046 0.000 2.881 347 T HA -0.107 4.243 4.350 0.001 0.000 0.270 347 T C 0.915 175.424 174.700 -0.318 0.000 1.068 347 T CA 1.160 63.225 62.100 -0.057 0.000 1.131 347 T CB -0.476 68.418 68.868 0.044 0.000 0.871 347 T HN 0.380 nan 8.240 nan 0.000 0.479 348 H N -0.173 118.880 119.070 -0.028 0.000 2.587 348 H HA 0.664 5.221 4.556 0.001 0.000 0.245 348 H C 1.268 176.560 175.328 -0.059 0.000 1.238 348 H CA 0.087 56.096 56.048 -0.064 0.000 0.963 348 H CB 0.489 30.216 29.762 -0.058 0.000 1.904 348 H HN 0.464 nan 8.280 nan 0.000 0.584 349 A N 0.460 123.287 122.820 0.012 0.000 2.147 349 A HA 0.273 4.594 4.320 0.001 0.000 0.211 349 A C 2.195 179.763 177.584 -0.027 0.000 1.160 349 A CA 0.908 52.946 52.037 0.001 0.000 0.781 349 A CB 0.134 19.140 19.000 0.010 0.000 0.842 349 A HN 0.382 nan 8.150 nan 0.000 0.475 350 A N 0.025 122.810 122.820 -0.058 0.000 2.132 350 A HA 0.376 4.697 4.320 0.001 0.000 0.213 350 A C 1.114 178.654 177.584 -0.074 0.000 1.154 350 A CA 0.676 52.667 52.037 -0.077 0.000 0.753 350 A CB -0.868 18.068 19.000 -0.108 0.000 0.826 350 A HN 0.891 nan 8.150 nan 0.000 0.469 351 V N -1.397 118.484 119.914 -0.055 0.000 2.637 351 V HA 0.368 4.489 4.120 0.001 0.000 0.296 351 V C -2.683 173.394 176.094 -0.028 0.000 1.046 351 V CA -2.234 60.044 62.300 -0.037 0.000 1.066 351 V CB -0.044 31.784 31.823 0.007 0.000 0.968 351 V HN 0.133 nan 8.190 nan 0.000 0.483 352 P HA 0.097 nan 4.420 nan 0.000 0.267 352 P C 0.847 178.135 177.300 -0.021 0.000 1.201 352 P CA -0.032 63.051 63.100 -0.028 0.000 0.775 352 P CB 0.513 32.198 31.700 -0.026 0.000 0.854 353 E N 1.759 121.945 120.200 -0.023 0.000 2.110 353 E HA -0.198 4.152 4.350 0.001 0.000 0.193 353 E C 1.484 178.073 176.600 -0.018 0.000 0.988 353 E CA 1.679 58.066 56.400 -0.022 0.000 0.804 353 E CB -0.546 29.140 29.700 -0.023 0.000 0.745 353 E HN 0.650 nan 8.360 nan 0.000 0.458 354 N N 0.186 118.877 118.700 -0.016 0.000 2.309 354 N HA -0.110 4.630 4.740 0.001 0.000 0.182 354 N C 1.848 177.352 175.510 -0.009 0.000 1.018 354 N CA 1.012 54.055 53.050 -0.012 0.000 0.876 354 N CB -0.231 38.250 38.487 -0.011 0.000 0.972 354 N HN 0.126 nan 8.380 nan 0.000 0.434 355 I N -0.501 120.064 120.570 -0.008 0.000 2.585 355 I HA -0.026 4.145 4.170 0.001 0.000 0.254 355 I C 2.523 178.634 176.117 -0.010 0.000 1.129 355 I CA 0.493 61.791 61.300 -0.004 0.000 1.455 355 I CB -0.164 37.837 38.000 0.002 0.000 1.111 355 I HN 0.224 nan 8.210 nan 0.000 0.433 356 M N 0.627 120.219 119.600 -0.014 0.000 2.229 356 M HA -0.189 4.291 4.480 0.001 0.000 0.264 356 M C 2.475 178.757 176.300 -0.030 0.000 1.063 356 M CA 1.583 56.869 55.300 -0.024 0.000 1.114 356 M CB -0.085 32.501 32.600 -0.022 0.000 1.387 356 M HN 0.097 nan 8.290 nan 0.000 0.420 357 R N 0.147 120.634 120.500 -0.022 0.000 2.090 357 R HA -0.186 4.155 4.340 0.001 0.000 0.228 357 R C 2.039 178.330 176.300 -0.016 0.000 1.110 357 R CA 1.613 57.702 56.100 -0.019 0.000 0.973 357 R CB -0.036 30.255 30.300 -0.016 0.000 0.869 357 R HN 0.124 nan 8.270 nan 0.000 0.440 358 K N 0.414 120.806 120.400 -0.013 0.000 2.097 358 K HA -0.103 4.217 4.320 0.001 0.000 0.205 358 K C 1.939 178.532 176.600 -0.012 0.000 1.050 358 K CA 1.555 57.837 56.287 -0.008 0.000 0.938 358 K CB 0.156 32.656 32.500 -0.001 0.000 0.718 358 K HN 0.269 nan 8.250 nan 0.000 0.442 359 Q N -1.258 118.529 119.800 -0.022 0.000 2.230 359 Q HA 0.053 4.393 4.340 0.001 0.000 0.202 359 Q C 0.664 176.641 176.000 -0.040 0.000 0.963 359 Q CA 0.918 56.699 55.803 -0.037 0.000 0.866 359 Q CB 0.304 29.001 28.738 -0.068 0.000 0.931 359 Q HN 0.562 nan 8.270 nan 0.000 0.452 360 G N 1.100 109.879 108.800 -0.035 0.000 2.142 360 G HA2 -0.240 3.720 3.960 0.001 0.000 0.225 360 G HA3 -0.240 3.720 3.960 0.001 0.000 0.225 360 G C -0.098 174.777 174.900 -0.041 0.000 1.015 360 G CA -0.264 44.820 45.100 -0.026 0.000 0.716 360 G HN 0.257 nan 8.290 nan 0.000 0.508 361 I N 2.471 123.002 120.570 -0.066 0.000 2.301 361 I HA 0.431 4.601 4.170 0.001 0.000 0.292 361 I C 0.936 177.010 176.117 -0.072 0.000 1.046 361 I CA 0.189 61.435 61.300 -0.091 0.000 1.282 361 I CB 1.050 38.968 38.000 -0.136 0.000 1.409 361 I HN 0.295 nan 8.210 nan 0.000 0.484 362 T N 2.664 117.180 114.554 -0.064 0.000 2.908 362 T HA 0.415 4.765 4.350 0.001 0.000 0.290 362 T C -2.174 172.504 174.700 -0.036 0.000 1.034 362 T CA -2.189 59.888 62.100 -0.039 0.000 1.010 362 T CB 1.984 70.849 68.868 -0.006 0.000 1.068 362 T HN 0.167 nan 8.240 nan 0.000 0.481 363 P HA -0.008 nan 4.420 nan 0.000 0.226 363 P C 0.714 178.238 177.300 0.372 0.000 1.146 363 P CA 0.758 63.963 63.100 0.174 0.000 0.773 363 P CB 0.024 31.725 31.700 0.001 0.000 0.772 364 E N -1.202 119.106 120.200 0.181 0.000 2.481 364 E HA 0.049 4.400 4.350 0.001 0.000 0.195 364 E C 0.481 177.127 176.600 0.078 0.000 1.047 364 E CA 0.204 56.701 56.400 0.161 0.000 0.867 364 E CB -0.298 29.467 29.700 0.109 0.000 0.858 364 E HN 0.285 nan 8.360 nan 0.000 0.513 365 L N 0.677 121.897 121.223 -0.004 0.000 2.334 365 L HA 0.383 4.723 4.340 0.001 0.000 0.277 365 L C -0.426 176.317 176.870 -0.211 0.000 1.075 365 L CA -0.821 53.946 54.840 -0.122 0.000 0.804 365 L CB 1.252 43.237 42.059 -0.124 0.000 1.174 365 L HN -0.199 nan 8.230 nan 0.000 0.438 366 V N 3.157 122.814 119.914 -0.429 0.000 2.577 366 V HA 0.426 4.546 4.120 0.001 0.000 0.303 366 V C -0.236 175.503 176.094 -0.592 0.000 1.042 366 V CA -0.699 61.279 62.300 -0.536 0.000 0.872 366 V CB 2.043 33.370 31.823 -0.828 0.000 0.998 366 V HN 0.692 nan 8.190 nan 0.000 0.423 367 R N 4.004 124.334 120.500 -0.284 0.000 2.294 367 R HA 0.684 5.025 4.340 0.001 0.000 0.319 367 R C -1.206 175.000 176.300 -0.157 0.000 0.984 367 R CA -0.493 55.498 56.100 -0.181 0.000 0.861 367 R CB 1.384 31.666 30.300 -0.030 0.000 1.104 367 R HN 0.792 nan 8.270 nan 0.000 0.451 368 I N 2.376 122.813 120.570 -0.220 0.000 2.474 368 I HA 0.224 4.394 4.170 0.001 0.000 0.294 368 I C -0.886 175.103 176.117 -0.213 0.000 1.005 368 I CA -0.263 60.925 61.300 -0.186 0.000 1.113 368 I CB 2.031 39.942 38.000 -0.148 0.000 1.289 368 I HN 0.526 nan 8.210 nan 0.000 0.436 369 S N 6.824 122.460 115.700 -0.106 0.000 2.528 369 S HA 0.408 4.879 4.470 0.001 0.000 0.303 369 S C -0.688 173.917 174.600 0.009 0.000 1.123 369 S CA -0.567 57.583 58.200 -0.083 0.000 1.138 369 S CB 0.384 63.495 63.200 -0.149 0.000 0.984 369 S HN 0.416 nan 8.310 nan 0.000 0.474 370 V N 5.604 125.589 119.914 0.118 0.000 2.470 370 V HA 0.392 4.513 4.120 0.001 0.000 0.276 370 V C 1.487 177.754 176.094 0.289 0.000 1.040 370 V CA 0.208 62.627 62.300 0.198 0.000 1.008 370 V CB 0.534 32.532 31.823 0.290 0.000 0.990 370 V HN 0.877 nan 8.190 nan 0.000 0.477 371 G N 4.019 112.943 108.800 0.206 0.000 2.504 371 G HA2 0.413 4.373 3.960 0.001 0.000 0.257 371 G HA3 0.413 4.373 3.960 0.001 0.000 0.257 371 G C 0.583 175.524 174.900 0.068 0.000 1.451 371 G CA -0.260 44.976 45.100 0.228 0.000 1.059 371 G HN 0.922 nan 8.290 nan 0.000 0.550 372 I N -2.113 118.415 120.570 -0.070 0.000 3.914 372 I HA 0.401 4.571 4.170 0.001 0.000 0.333 372 I C -0.192 175.887 176.117 -0.063 0.000 1.449 372 I CA -0.387 60.824 61.300 -0.149 0.000 1.135 372 I CB 0.015 37.863 38.000 -0.254 0.000 1.073 372 I HN 0.092 nan 8.210 nan 0.000 0.401 373 E N 2.093 122.278 120.200 -0.025 0.000 2.422 373 E HA -0.001 4.349 4.350 0.001 0.000 0.260 373 E C -0.009 176.582 176.600 -0.015 0.000 1.108 373 E CA -0.080 56.311 56.400 -0.015 0.000 0.943 373 E CB 0.209 29.906 29.700 -0.004 0.000 0.961 373 E HN 0.373 nan 8.360 nan 0.000 0.443 374 N N 0.668 119.358 118.700 -0.017 0.000 2.365 374 N HA -0.119 4.621 4.740 0.001 0.000 0.265 374 N C 0.755 176.252 175.510 -0.022 0.000 1.288 374 N CA 0.074 53.113 53.050 -0.019 0.000 0.869 374 N CB 0.618 39.093 38.487 -0.019 0.000 1.071 374 N HN 0.371 nan 8.380 nan 0.000 0.480 375 V N 3.462 123.364 119.914 -0.021 0.000 2.392 375 V HA -0.234 3.886 4.120 0.001 0.000 0.249 375 V C 1.111 177.168 176.094 -0.062 0.000 1.059 375 V CA 2.081 64.365 62.300 -0.025 0.000 1.051 375 V CB -0.450 31.364 31.823 -0.015 0.000 0.658 375 V HN 0.783 nan 8.190 nan 0.000 0.455 376 D N -0.103 120.259 120.400 -0.064 0.000 2.178 376 D HA -0.147 4.493 4.640 0.001 0.000 0.201 376 D C 1.835 178.080 176.300 -0.093 0.000 0.980 376 D CA 1.545 55.491 54.000 -0.090 0.000 0.842 376 D CB -0.303 40.458 40.800 -0.065 0.000 0.948 376 D HN 0.516 nan 8.370 nan 0.000 0.472 377 D N 0.402 120.766 120.400 -0.061 0.000 2.117 377 D HA -0.052 4.589 4.640 0.001 0.000 0.198 377 D C 2.328 178.596 176.300 -0.054 0.000 0.982 377 D CA 0.342 54.312 54.000 -0.049 0.000 0.828 377 D CB -0.185 40.598 40.800 -0.029 0.000 0.967 377 D HN 0.278 nan 8.370 nan 0.000 0.464 378 I N 0.603 121.142 120.570 -0.050 0.000 2.202 378 I HA -0.211 3.959 4.170 0.001 0.000 0.242 378 I C 2.406 178.469 176.117 -0.090 0.000 1.091 378 I CA 0.760 62.037 61.300 -0.038 0.000 1.368 378 I CB -0.156 37.843 38.000 -0.003 0.000 1.058 378 I HN -0.063 nan 8.210 nan 0.000 0.410 379 I N 0.856 121.316 120.570 -0.183 0.000 2.226 379 I HA -0.298 3.872 4.170 0.001 0.000 0.245 379 I C 2.783 178.654 176.117 -0.410 0.000 1.100 379 I CA 1.398 62.437 61.300 -0.435 0.000 1.374 379 I CB -0.457 37.176 38.000 -0.611 0.000 1.057 379 I HN 0.200 nan 8.210 nan 0.000 0.413 380 A N 0.162 122.838 122.820 -0.239 0.000 1.972 380 A HA -0.288 4.033 4.320 0.001 0.000 0.219 380 A C 1.977 179.520 177.584 -0.068 0.000 1.169 380 A CA 2.243 54.196 52.037 -0.140 0.000 0.635 380 A CB -0.608 18.339 19.000 -0.088 0.000 0.810 380 A HN 0.444 nan 8.150 nan 0.000 0.446 381 D N -0.204 120.164 120.400 -0.053 0.000 2.117 381 D HA -0.081 4.560 4.640 0.001 0.000 0.198 381 D C 1.825 178.137 176.300 0.019 0.000 0.982 381 D CA 1.107 55.104 54.000 -0.006 0.000 0.828 381 D CB -0.191 40.610 40.800 0.001 0.000 0.967 381 D HN 0.412 nan 8.370 nan 0.000 0.464 382 L N 0.060 121.293 121.223 0.016 0.000 2.056 382 L HA -0.091 4.249 4.340 0.001 0.000 0.207 382 L C 2.590 179.519 176.870 0.099 0.000 1.078 382 L CA 0.992 55.876 54.840 0.073 0.000 0.749 382 L CB -0.401 41.736 42.059 0.130 0.000 0.901 382 L HN 0.026 nan 8.230 nan 0.000 0.433 383 K N 0.444 120.907 120.400 0.105 0.000 2.032 383 K HA -0.271 4.049 4.320 0.001 0.000 0.209 383 K C 2.201 178.874 176.600 0.120 0.000 1.048 383 K CA 2.033 58.436 56.287 0.193 0.000 0.927 383 K CB 0.022 32.601 32.500 0.131 0.000 0.712 383 K HN 0.365 nan 8.250 nan 0.000 0.441 384 Q N -0.147 119.697 119.800 0.072 0.000 2.167 384 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 384 Q C 1.729 177.765 176.000 0.060 0.000 0.970 384 Q CA 1.572 57.414 55.803 0.065 0.000 0.855 384 Q CB -0.419 28.347 28.738 0.047 0.000 0.911 384 Q HN 0.289 nan 8.270 nan 0.000 0.438 385 A N 0.848 123.705 122.820 0.061 0.000 1.968 385 A HA 0.046 4.367 4.320 0.001 0.000 0.217 385 A C 2.091 179.696 177.584 0.036 0.000 1.169 385 A CA 1.024 53.098 52.037 0.061 0.000 0.638 385 A CB -0.548 18.506 19.000 0.090 0.000 0.812 385 A HN 0.391 nan 8.150 nan 0.000 0.446 386 L N -1.031 120.207 121.223 0.025 0.000 2.313 386 L HA -0.033 4.308 4.340 0.001 0.000 0.214 386 L C 1.532 178.441 176.870 0.065 0.000 1.119 386 L CA 0.882 55.719 54.840 -0.005 0.000 0.809 386 L CB -0.152 41.783 42.059 -0.206 0.000 0.933 386 L HN 0.382 nan 8.230 nan 0.000 0.449 387 E N -0.042 120.211 120.200 0.088 0.000 2.437 387 E HA 0.194 4.544 4.350 0.001 0.000 0.195 387 E C 0.035 176.680 176.600 0.075 0.000 1.029 387 E CA -0.303 56.159 56.400 0.103 0.000 0.948 387 E CB 0.420 30.200 29.700 0.134 0.000 1.082 387 E HN 0.335 nan 8.360 nan 0.000 0.456 388 L N 1.466 122.714 121.223 0.042 0.000 2.467 388 L HA 0.057 4.397 4.340 0.001 0.000 0.270 388 L C 0.933 177.854 176.870 0.085 0.000 1.205 388 L CA -0.246 54.618 54.840 0.040 0.000 0.828 388 L CB 0.354 42.376 42.059 -0.062 0.000 1.101 388 L HN 0.341 nan 8.230 nan 0.000 0.479 389 W N 0.000 121.270 121.300 -0.050 0.000 2.388 389 W HA 0.000 4.660 4.660 0.001 0.000 0.303 389 W CA 0.000 57.323 57.345 -0.037 0.000 1.226 389 W CB 0.000 29.441 29.460 -0.031 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535