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 1xlm_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQPTPADHFT FGLWTVGWTG ADPFGVATRK NLDPVEAVHK LAELGAYGIT DATA SEQUENCE FHDNDLIPFD ATEAEREKIL GDFNQALKDT GLKVPMVTTN LFSHPVFKDG DATA SEQUENCE GFTSNDRSIR RFALAKVLHN IDLAAEMGAE TFVMWGGREG SEYDGSKDLA DATA SEQUENCE AALDRMREGV DTAAGYIKDK GYNLRIALEP KPNEPRGDIF LPTVGHGLAF DATA SEQUENCE IEQLEHGDIV GLNPETGHEQ MAGLNFTHGI AQALWAEKLF HIDLNGQRGI DATA SEQUENCE KYEQELVFGH GDLTSAFFTV DLLENGFPNG GPKYTGPRHF DYKPSRTDGY DATA SEQUENCE DGVWDSAKAN MSMYLLLKER ALAFRADPEV QEAMKTSGVF ELGETTLNAG DATA SEQUENCE ESAADLMNDS ASFAGFDAEA AAERNFAFIR LNQLAIEHLL GSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.147 176.094 0.088 0.000 1.182 2 V CA 0.000 62.350 62.300 0.084 0.000 1.235 2 V CB 0.000 31.886 31.823 0.105 0.000 1.184 3 Q N 5.118 124.974 119.800 0.094 0.000 2.325 3 Q HA 0.622 4.961 4.340 -0.001 0.000 0.270 3 Q C -2.722 173.357 176.000 0.132 0.000 1.020 3 Q CA -1.565 54.296 55.803 0.096 0.000 0.785 3 Q CB 3.064 31.843 28.738 0.069 0.000 1.259 3 Q HN 0.840 nan 8.270 nan 0.000 0.452 4 P HA 0.270 nan 4.420 nan 0.000 0.277 4 P C -0.828 176.581 177.300 0.182 0.000 1.240 4 P CA -0.065 63.197 63.100 0.269 0.000 0.798 4 P CB 1.134 33.085 31.700 0.417 0.000 0.979 5 T N -2.753 111.878 114.554 0.128 0.000 2.896 5 T HA 0.410 4.759 4.350 -0.001 0.000 0.297 5 T C -2.116 172.593 174.700 0.015 0.000 1.108 5 T CA -1.888 60.250 62.100 0.063 0.000 1.004 5 T CB 1.575 70.449 68.868 0.011 0.000 1.159 5 T HN 0.143 nan 8.240 nan 0.000 0.499 6 P HA -0.100 nan 4.420 nan 0.000 0.223 6 P C 1.512 178.702 177.300 -0.184 0.000 1.144 6 P CA 1.132 64.300 63.100 0.112 0.000 0.783 6 P CB -0.324 31.507 31.700 0.218 0.000 0.771 7 A N 0.948 123.599 122.820 -0.282 0.000 1.940 7 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 7 A C 1.959 179.000 177.584 -0.904 0.000 1.176 7 A CA 1.858 53.578 52.037 -0.527 0.000 0.631 7 A CB -1.143 17.692 19.000 -0.275 0.000 0.814 7 A HN 0.105 nan 8.150 nan 0.000 0.446 8 D N -1.120 118.867 120.400 -0.688 0.000 2.264 8 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 8 D C -0.190 175.500 176.300 -1.016 0.000 0.966 8 D CA 1.174 54.644 54.000 -0.883 0.000 0.864 8 D CB -0.446 39.686 40.800 -1.114 0.000 0.933 8 D HN 0.762 nan 8.370 nan 0.000 0.499 9 H N -1.741 116.915 119.070 -0.689 0.000 2.882 9 H HA -0.169 4.386 4.556 -0.001 0.000 0.314 9 H C -0.689 174.429 175.328 -0.350 0.000 1.270 9 H CA -0.343 55.298 56.048 -0.677 0.000 1.165 9 H CB -2.177 27.110 29.762 -0.791 0.000 1.436 9 H HN 0.032 nan 8.280 nan 0.000 0.431 10 F N 1.219 121.216 119.950 0.077 0.000 2.410 10 F HA 0.412 4.938 4.527 -0.001 0.000 0.348 10 F C 1.197 177.106 175.800 0.182 0.000 1.106 10 F CA -0.074 57.952 58.000 0.044 0.000 1.163 10 F CB 1.196 40.339 39.000 0.238 0.000 1.129 10 F HN 0.174 nan 8.300 nan 0.000 0.516 11 T N 0.091 114.754 114.554 0.181 0.000 2.906 11 T HA 0.815 5.165 4.350 -0.001 0.000 0.295 11 T C -1.097 173.589 174.700 -0.024 0.000 1.061 11 T CA -0.788 61.483 62.100 0.285 0.000 1.000 11 T CB 1.610 70.700 68.868 0.371 0.000 1.103 11 T HN 0.168 nan 8.240 nan 0.000 0.486 12 F N -0.070 120.024 119.950 0.239 0.000 2.576 12 F HA 0.704 5.231 4.527 -0.001 0.000 0.313 12 F C 0.825 176.619 175.800 -0.009 0.000 1.078 12 F CA -0.845 57.190 58.000 0.057 0.000 0.921 12 F CB 2.211 41.286 39.000 0.125 0.000 1.232 12 F HN 1.027 nan 8.300 nan 0.000 0.459 13 G N 1.846 110.497 108.800 -0.248 0.000 2.415 13 G HA2 0.348 4.308 3.960 -0.001 0.000 0.269 13 G HA3 0.348 4.308 3.960 -0.001 0.000 0.269 13 G C 0.732 175.386 174.900 -0.410 0.000 1.209 13 G CA -0.490 44.098 45.100 -0.855 0.000 0.835 13 G HN 0.877 nan 8.290 nan 0.000 0.534 14 L N 1.335 122.636 121.223 0.129 0.000 2.127 14 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 14 L C 2.466 179.506 176.870 0.284 0.000 1.089 14 L CA 1.607 56.632 54.840 0.308 0.000 0.757 14 L CB -0.104 42.233 42.059 0.464 0.000 0.899 14 L HN 0.946 nan 8.230 nan 0.000 0.434 15 W N -0.883 120.591 121.300 0.290 0.000 2.678 15 W HA -0.050 4.609 4.660 -0.001 0.000 0.256 15 W C 2.235 178.846 176.519 0.154 0.000 1.280 15 W CA 0.852 58.342 57.345 0.241 0.000 1.345 15 W CB -1.204 28.432 29.460 0.292 0.000 1.118 15 W HN 0.065 nan 8.180 nan 0.000 0.629 16 T N 0.301 114.560 114.554 -0.490 0.000 2.643 16 T HA -0.258 4.092 4.350 -0.001 0.000 0.256 16 T C 1.864 176.386 174.700 -0.296 0.000 1.061 16 T CA 2.513 64.326 62.100 -0.479 0.000 1.163 16 T CB -1.273 67.282 68.868 -0.521 0.000 0.865 16 T HN 0.331 nan 8.240 nan 0.000 0.407 17 V N 0.188 119.985 119.914 -0.195 0.000 2.759 17 V HA 0.267 4.387 4.120 -0.001 0.000 0.256 17 V C 2.684 178.741 176.094 -0.062 0.000 1.080 17 V CA 1.443 63.629 62.300 -0.190 0.000 1.101 17 V CB -1.696 30.015 31.823 -0.188 0.000 0.698 17 V HN 0.630 nan 8.190 nan 0.000 0.477 18 G N -1.133 107.713 108.800 0.077 0.000 2.848 18 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.208 18 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.208 18 G C 0.324 175.343 174.900 0.198 0.000 1.152 18 G CA -0.254 44.950 45.100 0.173 0.000 0.789 18 G HN 0.666 nan 8.290 nan 0.000 0.531 19 W N 3.212 124.497 121.300 -0.024 0.000 2.381 19 W HA 0.309 4.968 4.660 -0.001 0.000 0.321 19 W C 1.461 177.938 176.519 -0.070 0.000 1.407 19 W CA 0.149 57.482 57.345 -0.021 0.000 1.274 19 W CB 0.824 30.248 29.460 -0.059 0.000 1.310 19 W HN 0.005 nan 8.180 nan 0.000 0.551 20 T N 1.971 116.232 114.554 -0.489 0.000 3.100 20 T HA 0.236 4.586 4.350 -0.001 0.000 0.253 20 T C 1.409 175.559 174.700 -0.918 0.000 1.118 20 T CA 0.591 62.366 62.100 -0.542 0.000 1.058 20 T CB -0.057 68.652 68.868 -0.264 0.000 0.953 20 T HN 1.267 nan 8.240 nan 0.000 0.515 21 G N 1.030 108.676 108.800 -1.924 0.000 2.211 21 G HA2 0.024 3.983 3.960 -0.001 0.000 0.201 21 G HA3 0.024 3.983 3.960 -0.001 0.000 0.201 21 G C 0.317 174.727 174.900 -0.816 0.000 0.997 21 G CA -0.268 43.760 45.100 -1.786 0.000 0.652 21 G HN 1.080 nan 8.290 nan 0.000 0.500 22 A N 1.093 123.618 122.820 -0.491 0.000 2.522 22 A HA 0.528 4.847 4.320 -0.001 0.000 0.256 22 A C 0.567 178.278 177.584 0.210 0.000 1.086 22 A CA 1.238 53.230 52.037 -0.076 0.000 0.763 22 A CB 0.038 19.019 19.000 -0.031 0.000 1.024 22 A HN 0.997 nan 8.150 nan 0.000 0.502 23 D N 1.987 122.498 120.400 0.185 0.000 2.727 23 D HA 0.527 5.166 4.640 -0.001 0.000 0.264 23 D C -1.872 174.484 176.300 0.093 0.000 1.101 23 D CA -1.023 53.117 54.000 0.234 0.000 1.122 23 D CB -0.159 40.815 40.800 0.290 0.000 1.390 23 D HN 0.192 nan 8.370 nan 0.000 0.606 24 P HA -0.048 nan 4.420 nan 0.000 0.216 24 P C 0.565 177.660 177.300 -0.342 0.000 1.150 24 P CA 1.115 64.114 63.100 -0.168 0.000 0.837 24 P CB -0.008 31.565 31.700 -0.211 0.000 0.786 25 F N -0.283 119.656 119.950 -0.018 0.000 2.647 25 F HA 0.500 5.027 4.527 -0.000 0.000 0.300 25 F C 1.420 177.210 175.800 -0.017 0.000 1.106 25 F CA -0.103 57.884 58.000 -0.022 0.000 1.313 25 F CB 0.557 39.535 39.000 -0.038 0.000 1.007 25 F HN -0.028 nan 8.300 nan 0.000 0.536 26 G N -0.349 108.513 108.800 0.103 0.000 2.608 26 G HA2 0.526 4.485 3.960 -0.001 0.000 0.291 26 G HA3 0.526 4.485 3.960 -0.001 0.000 0.291 26 G C -1.284 173.622 174.900 0.010 0.000 1.425 26 G CA -0.566 44.566 45.100 0.054 0.000 0.787 26 G HN -0.014 nan 8.290 nan 0.000 0.484 27 V N -1.680 118.224 119.914 -0.017 0.000 3.234 27 V HA 0.886 5.005 4.120 -0.001 0.000 0.317 27 V C 1.061 177.098 176.094 -0.095 0.000 1.081 27 V CA -0.363 61.910 62.300 -0.045 0.000 1.037 27 V CB 0.938 32.738 31.823 -0.039 0.000 1.148 27 V HN 1.906 nan 8.190 nan 0.000 0.453 28 A N 0.926 123.671 122.820 -0.125 0.000 2.531 28 A HA 0.453 4.772 4.320 -0.001 0.000 0.236 28 A C 1.163 178.637 177.584 -0.183 0.000 1.062 28 A CA 0.526 52.435 52.037 -0.212 0.000 0.760 28 A CB -0.051 18.842 19.000 -0.178 0.000 0.995 28 A HN 1.602 nan 8.150 nan 0.000 0.501 29 T N -0.477 113.926 114.554 -0.251 0.000 3.010 29 T HA 0.297 4.646 4.350 -0.001 0.000 0.257 29 T C 0.725 175.326 174.700 -0.165 0.000 1.020 29 T CA 0.015 62.005 62.100 -0.183 0.000 0.938 29 T CB 0.072 68.826 68.868 -0.191 0.000 1.049 29 T HN 0.660 nan 8.240 nan 0.000 0.522 30 R N 0.382 120.761 120.500 -0.202 0.000 2.919 30 R HA 0.630 4.970 4.340 -0.001 0.000 0.260 30 R C -0.304 175.997 176.300 0.001 0.000 1.067 30 R CA -1.009 55.018 56.100 -0.123 0.000 1.003 30 R CB 1.714 31.815 30.300 -0.332 0.000 1.192 30 R HN 0.046 nan 8.270 nan 0.000 0.488 31 K N 0.808 121.312 120.400 0.173 0.000 2.488 31 K HA 0.155 4.475 4.320 -0.001 0.000 0.255 31 K C -0.198 176.496 176.600 0.158 0.000 1.036 31 K CA -0.562 55.806 56.287 0.136 0.000 0.990 31 K CB 0.283 32.853 32.500 0.117 0.000 1.304 31 K HN 0.395 nan 8.250 nan 0.000 0.505 32 N N 1.346 120.101 118.700 0.092 0.000 2.402 32 N HA 0.066 4.805 4.740 -0.001 0.000 0.252 32 N C -1.098 174.458 175.510 0.077 0.000 1.118 32 N CA -0.261 52.840 53.050 0.086 0.000 0.945 32 N CB 0.251 38.772 38.487 0.057 0.000 1.147 32 N HN 0.199 nan 8.380 nan 0.000 0.495 33 L N 3.401 124.707 121.223 0.137 0.000 2.385 33 L HA 0.166 4.505 4.340 -0.001 0.000 0.281 33 L C -0.134 176.814 176.870 0.130 0.000 1.106 33 L CA -0.219 54.699 54.840 0.130 0.000 0.856 33 L CB 0.041 42.252 42.059 0.254 0.000 1.186 33 L HN 0.476 nan 8.230 nan 0.000 0.453 34 D N 7.303 127.762 120.400 0.098 0.000 2.417 34 D HA 0.112 4.752 4.640 -0.001 0.000 0.250 34 D C -1.698 174.698 176.300 0.161 0.000 1.166 34 D CA -1.590 52.474 54.000 0.107 0.000 0.881 34 D CB 1.352 42.197 40.800 0.075 0.000 1.164 34 D HN 0.387 nan 8.370 nan 0.000 0.467 35 P HA -0.134 nan 4.420 nan 0.000 0.220 35 P C 1.408 178.889 177.300 0.302 0.000 1.148 35 P CA 0.463 63.709 63.100 0.243 0.000 0.803 35 P CB 0.265 32.073 31.700 0.181 0.000 0.782 36 V N 0.276 120.334 119.914 0.240 0.000 2.453 36 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 36 V C 2.622 178.869 176.094 0.255 0.000 1.048 36 V CA 1.629 64.059 62.300 0.216 0.000 1.049 36 V CB -1.029 30.910 31.823 0.194 0.000 0.672 36 V HN 0.169 nan 8.190 nan 0.000 0.457 37 E N 0.404 120.719 120.200 0.193 0.000 2.047 37 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 37 E C 2.291 178.979 176.600 0.147 0.000 0.987 37 E CA 1.288 57.774 56.400 0.144 0.000 0.799 37 E CB -0.180 29.571 29.700 0.085 0.000 0.752 37 E HN 0.538 nan 8.360 nan 0.000 0.449 38 A N 0.655 123.612 122.820 0.228 0.000 1.883 38 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 38 A C 2.420 180.106 177.584 0.170 0.000 1.186 38 A CA 1.684 53.904 52.037 0.304 0.000 0.624 38 A CB -0.851 18.354 19.000 0.341 0.000 0.822 38 A HN 0.234 nan 8.150 nan 0.000 0.444 39 V N -0.558 119.422 119.914 0.109 0.000 2.332 39 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 39 V C 2.337 178.342 176.094 -0.150 0.000 1.055 39 V CA 2.536 64.805 62.300 -0.051 0.000 1.038 39 V CB -1.090 30.590 31.823 -0.237 0.000 0.651 39 V HN 0.747 nan 8.190 nan 0.000 0.450 40 H N -0.637 118.400 119.070 -0.055 0.000 2.363 40 H HA -0.088 4.467 4.556 -0.001 0.000 0.301 40 H C 2.304 177.539 175.328 -0.155 0.000 1.074 40 H CA 1.547 57.537 56.048 -0.097 0.000 1.354 40 H CB 0.027 29.730 29.762 -0.099 0.000 1.397 40 H HN 0.192 nan 8.280 nan 0.000 0.516 41 K N 0.758 121.078 120.400 -0.134 0.000 2.025 41 K HA -0.045 4.274 4.320 -0.001 0.000 0.207 41 K C 1.962 178.416 176.600 -0.244 0.000 1.049 41 K CA 0.867 56.913 56.287 -0.402 0.000 0.933 41 K CB -0.381 31.486 32.500 -1.054 0.000 0.714 41 K HN 0.200 nan 8.250 nan 0.000 0.438 42 L N -0.236 120.930 121.223 -0.096 0.000 2.046 42 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 42 L C 2.357 179.226 176.870 -0.002 0.000 1.077 42 L CA 1.356 56.179 54.840 -0.027 0.000 0.747 42 L CB -0.641 41.447 42.059 0.048 0.000 0.896 42 L HN 0.246 nan 8.230 nan 0.000 0.432 43 A N -0.038 122.771 122.820 -0.019 0.000 1.865 43 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 43 A C 2.258 179.841 177.584 -0.001 0.000 1.191 43 A CA 2.034 54.065 52.037 -0.009 0.000 0.623 43 A CB -0.669 18.299 19.000 -0.055 0.000 0.826 43 A HN 0.508 nan 8.150 nan 0.000 0.444 44 E N -0.088 120.092 120.200 -0.033 0.000 2.130 44 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 44 E C 1.788 178.373 176.600 -0.024 0.000 0.998 44 E CA 1.296 57.672 56.400 -0.041 0.000 0.806 44 E CB -0.238 29.406 29.700 -0.094 0.000 0.738 44 E HN 0.646 nan 8.360 nan 0.000 0.459 45 L N -0.835 120.372 121.223 -0.027 0.000 2.376 45 L HA 0.046 4.385 4.340 -0.001 0.000 0.219 45 L C 1.641 178.557 176.870 0.076 0.000 1.133 45 L CA 0.733 55.578 54.840 0.008 0.000 0.816 45 L CB -0.010 42.039 42.059 -0.018 0.000 0.933 45 L HN 0.512 nan 8.230 nan 0.000 0.449 46 G N -0.638 108.223 108.800 0.101 0.000 2.168 46 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.197 46 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.197 46 G C 0.319 175.377 174.900 0.263 0.000 0.997 46 G CA -0.181 45.015 45.100 0.161 0.000 0.658 46 G HN 0.447 nan 8.290 nan 0.000 0.513 47 A N -0.563 122.424 122.820 0.278 0.000 2.425 47 A HA 0.623 4.942 4.320 -0.001 0.000 0.242 47 A C 0.686 178.475 177.584 0.341 0.000 1.077 47 A CA 0.921 53.213 52.037 0.426 0.000 0.781 47 A CB 0.461 19.723 19.000 0.436 0.000 1.020 47 A HN 1.314 nan 8.150 nan 0.000 0.494 48 Y N 1.280 121.730 120.300 0.250 0.000 2.389 48 Y HA 0.422 4.971 4.550 -0.001 0.000 0.292 48 Y C 0.959 176.959 175.900 0.167 0.000 1.117 48 Y CA 0.981 59.178 58.100 0.162 0.000 1.195 48 Y CB 0.054 38.599 38.460 0.142 0.000 1.076 48 Y HN 0.823 nan 8.280 nan 0.000 0.548 49 G N 0.078 108.986 108.800 0.180 0.000 2.645 49 G HA2 0.472 4.431 3.960 -0.001 0.000 0.292 49 G HA3 0.472 4.431 3.960 -0.001 0.000 0.292 49 G C -2.179 172.876 174.900 0.258 0.000 1.415 49 G CA -0.625 44.521 45.100 0.077 0.000 0.785 49 G HN 0.144 nan 8.290 nan 0.000 0.483 50 I N 0.102 120.821 120.570 0.248 0.000 2.828 50 I HA 0.754 4.924 4.170 -0.001 0.000 0.302 50 I C -0.068 176.270 176.117 0.369 0.000 1.101 50 I CA -0.721 60.789 61.300 0.351 0.000 1.031 50 I CB 2.600 40.822 38.000 0.370 0.000 1.231 50 I HN 0.845 nan 8.210 nan 0.000 0.427 51 T N 2.186 116.978 114.554 0.395 0.000 2.887 51 T HA 0.830 5.179 4.350 -0.001 0.000 0.292 51 T C -0.849 174.206 174.700 0.591 0.000 1.087 51 T CA -0.613 61.674 62.100 0.312 0.000 1.009 51 T CB 2.010 71.013 68.868 0.225 0.000 1.203 51 T HN 0.593 nan 8.240 nan 0.000 0.518 52 F N -2.134 118.098 119.950 0.470 0.000 2.746 52 F HA 0.615 5.141 4.527 -0.001 0.000 0.311 52 F C -1.185 174.685 175.800 0.117 0.000 1.135 52 F CA -1.442 56.855 58.000 0.496 0.000 0.954 52 F CB 0.217 39.387 39.000 0.284 0.000 1.276 52 F HN 0.747 nan 8.300 nan 0.000 0.440 53 H N 1.447 120.690 119.070 0.288 0.000 2.615 53 H HA 0.225 4.781 4.556 -0.001 0.000 0.363 53 H C 0.559 176.068 175.328 0.300 0.000 1.148 53 H CA 0.723 56.810 56.048 0.066 0.000 1.401 53 H CB 0.919 30.647 29.762 -0.057 0.000 1.461 53 H HN 0.698 nan 8.280 nan 0.000 0.588 54 D N 0.965 121.540 120.400 0.291 0.000 2.133 54 D HA -0.226 4.413 4.640 -0.001 0.000 0.195 54 D C 0.613 177.033 176.300 0.200 0.000 0.997 54 D CA 1.647 55.816 54.000 0.282 0.000 0.840 54 D CB -0.508 40.390 40.800 0.164 0.000 0.947 54 D HN 0.598 nan 8.370 nan 0.000 0.452 55 N N -0.053 118.748 118.700 0.169 0.000 2.515 55 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 55 N C 0.629 176.214 175.510 0.124 0.000 1.109 55 N CA 0.450 53.577 53.050 0.127 0.000 0.903 55 N CB 0.196 38.759 38.487 0.128 0.000 0.969 55 N HN 0.109 nan 8.380 nan 0.000 0.450 56 D N 0.426 120.942 120.400 0.194 0.000 2.149 56 D HA -0.077 4.563 4.640 -0.001 0.000 0.201 56 D C 1.697 178.028 176.300 0.052 0.000 0.972 56 D CA 0.630 54.755 54.000 0.209 0.000 0.835 56 D CB 0.053 41.104 40.800 0.419 0.000 0.966 56 D HN 0.153 nan 8.370 nan 0.000 0.476 57 L N -0.123 121.044 121.223 -0.093 0.000 2.121 57 L HA 0.242 4.581 4.340 -0.001 0.000 0.200 57 L C 0.414 177.179 176.870 -0.175 0.000 1.077 57 L CA 0.911 55.548 54.840 -0.339 0.000 0.766 57 L CB 0.136 41.680 42.059 -0.859 0.000 0.931 57 L HN -0.161 nan 8.230 nan 0.000 0.452 58 I N 2.162 122.675 120.570 -0.096 0.000 2.330 58 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 58 I C -2.128 174.004 176.117 0.026 0.000 1.001 58 I CA -2.065 59.214 61.300 -0.035 0.000 1.193 58 I CB 1.357 39.338 38.000 -0.032 0.000 1.345 58 I HN 0.086 nan 8.210 nan 0.000 0.461 59 P HA -0.080 nan 4.420 nan 0.000 0.267 59 P C 0.691 178.076 177.300 0.141 0.000 1.200 59 P CA 0.038 63.200 63.100 0.103 0.000 0.772 59 P CB 0.846 32.599 31.700 0.088 0.000 0.855 60 F N 2.890 122.865 119.950 0.042 0.000 2.120 60 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 60 F C 1.281 177.102 175.800 0.034 0.000 1.095 60 F CA 2.393 60.421 58.000 0.047 0.000 1.249 60 F CB -0.305 38.745 39.000 0.083 0.000 0.995 60 F HN 0.282 nan 8.300 nan 0.000 0.480 61 D N -0.040 120.534 120.400 0.289 0.000 2.460 61 D HA 0.265 4.905 4.640 -0.001 0.000 0.229 61 D C 0.259 176.605 176.300 0.077 0.000 1.170 61 D CA 0.125 54.228 54.000 0.173 0.000 0.827 61 D CB -0.689 40.225 40.800 0.190 0.000 0.973 61 D HN 0.225 nan 8.370 nan 0.000 0.496 62 A N 0.735 123.583 122.820 0.046 0.000 2.425 62 A HA 0.510 4.829 4.320 -0.001 0.000 0.249 62 A C 0.883 178.471 177.584 0.006 0.000 1.084 62 A CA -0.342 51.710 52.037 0.024 0.000 0.781 62 A CB 0.133 19.142 19.000 0.015 0.000 1.019 62 A HN 0.351 nan 8.150 nan 0.000 0.490 63 T N -0.600 113.960 114.554 0.010 0.000 2.902 63 T HA 0.330 4.680 4.350 -0.001 0.000 0.280 63 T C 0.944 175.646 174.700 0.004 0.000 0.992 63 T CA 0.103 62.206 62.100 0.005 0.000 1.015 63 T CB 1.220 70.094 68.868 0.010 0.000 1.044 63 T HN 0.752 nan 8.240 nan 0.000 0.520 64 E N 0.839 121.040 120.200 0.003 0.000 2.114 64 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 64 E C 2.232 178.839 176.600 0.011 0.000 1.008 64 E CA 1.552 57.956 56.400 0.006 0.000 0.810 64 E CB -0.571 29.134 29.700 0.008 0.000 0.739 64 E HN 0.817 nan 8.360 nan 0.000 0.456 65 A N 0.675 123.503 122.820 0.012 0.000 1.930 65 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 65 A C 1.893 179.487 177.584 0.016 0.000 1.175 65 A CA 1.604 53.650 52.037 0.015 0.000 0.627 65 A CB -0.405 18.604 19.000 0.014 0.000 0.815 65 A HN 0.353 nan 8.150 nan 0.000 0.443 66 E N -0.755 119.454 120.200 0.014 0.000 2.046 66 E HA -0.161 4.188 4.350 -0.001 0.000 0.190 66 E C 2.317 178.923 176.600 0.012 0.000 0.982 66 E CA 0.905 57.314 56.400 0.015 0.000 0.800 66 E CB -0.219 29.491 29.700 0.016 0.000 0.756 66 E HN 0.595 nan 8.360 nan 0.000 0.449 67 R N 1.468 121.973 120.500 0.008 0.000 2.083 67 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 67 R C 1.949 178.256 176.300 0.012 0.000 1.137 67 R CA 1.706 57.809 56.100 0.004 0.000 0.951 67 R CB -0.049 30.253 30.300 0.002 0.000 0.851 67 R HN 0.170 nan 8.270 nan 0.000 0.434 68 E N 0.211 120.422 120.200 0.019 0.000 2.077 68 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 68 E C 1.939 178.558 176.600 0.031 0.000 0.989 68 E CA 1.843 58.259 56.400 0.027 0.000 0.800 68 E CB 0.028 29.743 29.700 0.026 0.000 0.746 68 E HN 0.357 nan 8.360 nan 0.000 0.452 69 K N 0.958 121.375 120.400 0.028 0.000 2.103 69 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 69 K C 1.758 178.383 176.600 0.042 0.000 1.052 69 K CA 1.126 57.433 56.287 0.033 0.000 0.945 69 K CB -0.271 32.246 32.500 0.028 0.000 0.722 69 K HN 0.071 nan 8.250 nan 0.000 0.443 70 I N 0.983 121.571 120.570 0.030 0.000 2.113 70 I HA -0.247 3.922 4.170 -0.001 0.000 0.238 70 I C 2.327 178.476 176.117 0.053 0.000 1.070 70 I CA 1.304 62.620 61.300 0.025 0.000 1.332 70 I CB -0.310 37.677 38.000 -0.022 0.000 1.044 70 I HN 0.112 nan 8.210 nan 0.000 0.402 71 L N 0.440 121.685 121.223 0.037 0.000 2.042 71 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 71 L C 2.671 179.617 176.870 0.127 0.000 1.076 71 L CA 1.633 56.522 54.840 0.081 0.000 0.749 71 L CB -1.205 40.889 42.059 0.058 0.000 0.893 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 G N -0.355 108.497 108.800 0.086 0.000 2.459 72 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 72 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 72 G C 1.171 176.122 174.900 0.085 0.000 1.183 72 G CA 0.971 46.116 45.100 0.075 0.000 0.776 72 G HN 0.291 nan 8.290 nan 0.000 0.552 73 D N -0.077 120.381 120.400 0.096 0.000 2.117 73 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 73 D C 2.029 178.406 176.300 0.128 0.000 0.987 73 D CA 0.539 54.600 54.000 0.101 0.000 0.829 73 D CB -0.375 40.488 40.800 0.104 0.000 0.961 73 D HN 0.253 nan 8.370 nan 0.000 0.460 74 F N 1.742 121.690 119.950 -0.003 0.000 2.102 74 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 74 F C 1.926 177.719 175.800 -0.011 0.000 1.105 74 F CA 1.442 59.430 58.000 -0.020 0.000 1.239 74 F CB -0.414 38.549 39.000 -0.063 0.000 0.991 74 F HN -0.083 nan 8.300 nan 0.000 0.474 75 N N -0.649 118.095 118.700 0.073 0.000 2.244 75 N HA -0.225 4.514 4.740 -0.001 0.000 0.183 75 N C 1.728 177.200 175.510 -0.064 0.000 1.016 75 N CA 0.982 54.026 53.050 -0.010 0.000 0.866 75 N CB -0.218 38.306 38.487 0.063 0.000 0.980 75 N HN 0.238 nan 8.380 nan 0.000 0.430 76 Q N 1.069 120.851 119.800 -0.028 0.000 2.119 76 Q HA 0.063 4.402 4.340 -0.001 0.000 0.201 76 Q C 1.877 177.839 176.000 -0.064 0.000 0.972 76 Q CA 1.562 57.351 55.803 -0.023 0.000 0.847 76 Q CB -0.371 28.377 28.738 0.016 0.000 0.903 76 Q HN 0.359 nan 8.270 nan 0.000 0.433 77 A N 0.230 122.981 122.820 -0.115 0.000 1.902 77 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 77 A C 2.134 179.507 177.584 -0.352 0.000 1.181 77 A CA 1.488 53.386 52.037 -0.232 0.000 0.623 77 A CB -0.822 18.010 19.000 -0.280 0.000 0.818 77 A HN 0.447 nan 8.150 nan 0.000 0.443 78 L N -0.665 120.334 121.223 -0.374 0.000 2.017 78 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 78 L C 2.613 179.371 176.870 -0.186 0.000 1.073 78 L CA 1.833 56.483 54.840 -0.317 0.000 0.745 78 L CB -0.488 41.388 42.059 -0.305 0.000 0.894 78 L HN 0.362 nan 8.230 nan 0.000 0.432 79 K N -0.171 120.151 120.400 -0.130 0.000 2.097 79 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 79 K C 1.661 178.222 176.600 -0.064 0.000 1.049 79 K CA 1.539 57.781 56.287 -0.075 0.000 0.933 79 K CB -0.211 32.262 32.500 -0.044 0.000 0.717 79 K HN 0.310 nan 8.250 nan 0.000 0.442 80 D N 0.036 120.394 120.400 -0.069 0.000 2.077 80 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 80 D C 2.147 178.416 176.300 -0.052 0.000 0.986 80 D CA 2.009 55.991 54.000 -0.029 0.000 0.829 80 D CB -0.648 40.178 40.800 0.043 0.000 0.983 80 D HN 0.308 nan 8.370 nan 0.000 0.453 81 T N -2.784 111.692 114.554 -0.131 0.000 2.867 81 T HA 0.122 4.472 4.350 -0.001 0.000 0.268 81 T C 1.818 176.463 174.700 -0.092 0.000 1.057 81 T CA 1.458 63.481 62.100 -0.129 0.000 1.136 81 T CB -0.208 68.514 68.868 -0.242 0.000 0.874 81 T HN 0.297 nan 8.240 nan 0.000 0.466 82 G N 1.041 109.778 108.800 -0.105 0.000 2.157 82 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.239 82 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.239 82 G C -0.023 174.806 174.900 -0.119 0.000 0.982 82 G CA 0.048 45.096 45.100 -0.086 0.000 0.650 82 G HN 0.637 nan 8.290 nan 0.000 0.527 83 L N 0.154 121.291 121.223 -0.143 0.000 2.456 83 L HA 0.395 4.735 4.340 -0.001 0.000 0.272 83 L C 0.968 177.732 176.870 -0.177 0.000 1.189 83 L CA 0.131 54.876 54.840 -0.158 0.000 0.846 83 L CB 0.903 42.889 42.059 -0.122 0.000 1.111 83 L HN 0.203 nan 8.230 nan 0.000 0.475 84 K N 1.072 121.318 120.400 -0.258 0.000 2.139 84 K HA 0.512 4.831 4.320 -0.001 0.000 0.243 84 K C -0.981 175.585 176.600 -0.056 0.000 0.983 84 K CA -0.597 55.561 56.287 -0.215 0.000 0.890 84 K CB 1.696 33.927 32.500 -0.448 0.000 1.090 84 K HN 0.278 nan 8.250 nan 0.000 0.445 85 V N 4.510 124.440 119.914 0.027 0.000 2.313 85 V HA 0.199 4.319 4.120 -0.001 0.000 0.262 85 V C -2.163 173.972 176.094 0.068 0.000 1.011 85 V CA -1.194 61.178 62.300 0.120 0.000 0.858 85 V CB 0.850 32.811 31.823 0.230 0.000 1.104 85 V HN 0.765 nan 8.190 nan 0.000 0.456 86 P HA -0.007 nan 4.420 nan 0.000 0.223 86 P C 0.371 177.686 177.300 0.024 0.000 1.151 86 P CA 1.065 64.218 63.100 0.088 0.000 0.787 86 P CB 0.343 32.154 31.700 0.186 0.000 0.788 87 M N -0.581 118.993 119.600 -0.043 0.000 2.421 87 M HA 0.361 4.841 4.480 -0.001 0.000 0.287 87 M C -2.094 174.031 176.300 -0.292 0.000 1.183 87 M CA -0.894 54.293 55.300 -0.189 0.000 0.916 87 M CB 2.484 34.857 32.600 -0.378 0.000 1.701 87 M HN -0.434 nan 8.290 nan 0.000 0.470 88 V N 1.904 121.606 119.914 -0.353 0.000 2.962 88 V HA 0.855 4.974 4.120 -0.001 0.000 0.313 88 V C -0.486 175.222 176.094 -0.642 0.000 1.099 88 V CA -0.467 61.510 62.300 -0.538 0.000 0.971 88 V CB 2.260 33.837 31.823 -0.410 0.000 1.028 88 V HN 0.965 nan 8.190 nan 0.000 0.430 89 T N 1.151 115.294 114.554 -0.686 0.000 2.868 89 T HA 0.553 4.903 4.350 -0.001 0.000 0.306 89 T C -0.692 173.722 174.700 -0.477 0.000 1.224 89 T CA -0.221 61.397 62.100 -0.804 0.000 1.012 89 T CB 2.023 70.464 68.868 -0.712 0.000 1.221 89 T HN 0.739 nan 8.240 nan 0.000 0.499 90 T N 3.517 117.851 114.554 -0.368 0.000 2.907 90 T HA 0.429 4.779 4.350 -0.001 0.000 0.284 90 T C -0.058 174.651 174.700 0.014 0.000 1.004 90 T CA -0.701 61.343 62.100 -0.093 0.000 1.063 90 T CB 0.740 69.588 68.868 -0.033 0.000 0.992 90 T HN 0.558 nan 8.240 nan 0.000 0.483 91 N N 2.768 121.441 118.700 -0.045 0.000 2.500 91 N HA 0.194 4.933 4.740 -0.001 0.000 0.236 91 N C -0.713 174.484 175.510 -0.522 0.000 1.022 91 N CA -0.315 52.530 53.050 -0.342 0.000 0.935 91 N CB 0.087 38.300 38.487 -0.456 0.000 1.147 91 N HN 0.540 nan 8.380 nan 0.000 0.512 92 L N 4.907 125.803 121.223 -0.545 0.000 3.100 92 L HA 0.305 4.645 4.340 -0.001 0.000 0.259 92 L C -0.082 176.425 176.870 -0.604 0.000 1.316 92 L CA -0.189 54.051 54.840 -1.001 0.000 0.992 92 L CB -0.423 41.157 42.059 -0.798 0.000 1.390 92 L HN 0.500 nan 8.230 nan 0.000 0.550 93 F N -5.457 114.335 119.950 -0.264 0.000 2.743 93 F HA 0.230 4.757 4.527 -0.001 0.000 0.356 93 F C 1.717 177.583 175.800 0.111 0.000 0.845 93 F CA -0.168 57.795 58.000 -0.061 0.000 1.058 93 F CB -0.187 38.737 39.000 -0.126 0.000 0.952 93 F HN -0.174 nan 8.300 nan 0.000 0.620 94 S N -0.414 115.190 115.700 -0.160 0.000 2.357 94 S HA -0.097 4.372 4.470 -0.001 0.000 0.221 94 S C 0.538 175.161 174.600 0.037 0.000 1.031 94 S CA 0.904 59.102 58.200 -0.004 0.000 0.982 94 S CB -0.647 62.474 63.200 -0.131 0.000 0.853 94 S HN 0.519 nan 8.310 nan 0.000 0.458 95 H N 3.464 122.535 119.070 0.001 0.000 2.848 95 H HA 0.100 4.656 4.556 -0.001 0.000 0.341 95 H C -1.519 173.728 175.328 -0.135 0.000 1.060 95 H CA -1.276 54.649 56.048 -0.205 0.000 1.444 95 H CB 0.914 30.373 29.762 -0.504 0.000 1.446 95 H HN -0.024 nan 8.280 nan 0.000 0.583 96 P HA -0.211 nan 4.420 nan 0.000 0.220 96 P C 1.473 178.700 177.300 -0.121 0.000 1.144 96 P CA 0.814 63.756 63.100 -0.264 0.000 0.800 96 P CB 0.183 31.674 31.700 -0.347 0.000 0.772 97 V N -1.202 118.677 119.914 -0.058 0.000 2.626 97 V HA -0.149 3.971 4.120 -0.001 0.000 0.252 97 V C 1.501 177.525 176.094 -0.117 0.000 1.067 97 V CA 1.460 63.694 62.300 -0.111 0.000 1.081 97 V CB -1.208 30.485 31.823 -0.217 0.000 0.686 97 V HN -0.117 nan 8.190 nan 0.000 0.468 98 F N 0.995 121.038 119.950 0.154 0.000 2.664 98 F HA 0.212 4.739 4.527 -0.001 0.000 0.301 98 F C 1.980 177.809 175.800 0.048 0.000 1.126 98 F CA 0.064 58.128 58.000 0.107 0.000 1.373 98 F CB -0.742 38.316 39.000 0.097 0.000 1.042 98 F HN 0.291 nan 8.300 nan 0.000 0.535 99 K N -0.319 120.174 120.400 0.154 0.000 2.218 99 K HA -0.231 4.088 4.320 -0.001 0.000 0.205 99 K C 0.720 177.358 176.600 0.064 0.000 1.046 99 K CA 2.101 58.436 56.287 0.080 0.000 0.933 99 K CB -0.202 32.316 32.500 0.029 0.000 0.728 99 K HN 0.157 nan 8.250 nan 0.000 0.454 100 D N 0.307 120.761 120.400 0.091 0.000 2.501 100 D HA 0.212 4.852 4.640 -0.001 0.000 0.226 100 D C -0.058 176.292 176.300 0.085 0.000 1.198 100 D CA 0.659 54.699 54.000 0.067 0.000 0.830 100 D CB 0.688 41.534 40.800 0.075 0.000 1.014 100 D HN 0.486 nan 8.370 nan 0.000 0.496 101 G N -1.531 107.332 108.800 0.106 0.000 2.712 101 G HA2 0.089 4.049 3.960 -0.001 0.000 0.683 101 G HA3 0.089 4.049 3.960 -0.001 0.000 0.683 101 G C 0.617 175.650 174.900 0.222 0.000 1.320 101 G CA -0.398 44.755 45.100 0.089 0.000 0.847 101 G HN 0.382 nan 8.290 nan 0.000 0.553 102 G N -1.471 107.408 108.800 0.131 0.000 2.764 102 G HA2 0.418 4.377 3.960 -0.001 0.000 0.218 102 G HA3 0.418 4.377 3.960 -0.001 0.000 0.218 102 G C 1.459 176.584 174.900 0.375 0.000 1.304 102 G CA 1.212 46.454 45.100 0.236 0.000 0.847 102 G HN 0.512 nan 8.290 nan 0.000 0.610 103 F N 2.393 122.382 119.950 0.063 0.000 2.216 103 F HA 0.037 4.564 4.527 -0.001 0.000 0.300 103 F C 2.773 178.630 175.800 0.095 0.000 1.085 103 F CA 1.483 59.529 58.000 0.076 0.000 1.326 103 F CB -0.730 38.304 39.000 0.057 0.000 1.027 103 F HN 0.265 nan 8.300 nan 0.000 0.497 104 T N -4.051 110.688 114.554 0.308 0.000 3.174 104 T HA 0.195 4.545 4.350 -0.001 0.000 0.269 104 T C 0.625 175.453 174.700 0.214 0.000 1.017 104 T CA -0.132 62.116 62.100 0.247 0.000 0.899 104 T CB -0.284 68.780 68.868 0.327 0.000 1.077 104 T HN -0.001 nan 8.240 nan 0.000 0.552 105 S N 1.410 117.232 115.700 0.203 0.000 2.549 105 S HA 0.127 4.596 4.470 -0.001 0.000 0.286 105 S C 1.312 175.997 174.600 0.142 0.000 1.314 105 S CA -0.506 57.797 58.200 0.172 0.000 1.062 105 S CB 0.167 63.487 63.200 0.199 0.000 0.865 105 S HN 0.373 nan 8.310 nan 0.000 0.498 106 N N 2.737 121.508 118.700 0.120 0.000 2.289 106 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 106 N C 0.265 175.825 175.510 0.084 0.000 1.016 106 N CA 0.727 53.835 53.050 0.097 0.000 0.872 106 N CB -0.278 38.260 38.487 0.085 0.000 0.973 106 N HN 0.709 nan 8.380 nan 0.000 0.433 107 D N 0.597 121.051 120.400 0.089 0.000 2.339 107 D HA 0.005 4.645 4.640 -0.001 0.000 0.256 107 D C 1.057 177.412 176.300 0.092 0.000 1.214 107 D CA -0.104 53.943 54.000 0.078 0.000 0.877 107 D CB 1.011 41.854 40.800 0.072 0.000 1.111 107 D HN 0.076 nan 8.370 nan 0.000 0.478 108 R N 2.329 122.873 120.500 0.074 0.000 2.096 108 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 108 R C 2.091 178.445 176.300 0.089 0.000 1.127 108 R CA 1.786 57.931 56.100 0.075 0.000 0.968 108 R CB 0.016 30.349 30.300 0.053 0.000 0.861 108 R HN 0.511 nan 8.270 nan 0.000 0.440 109 S N 0.098 115.845 115.700 0.078 0.000 2.402 109 S HA -0.103 4.367 4.470 -0.001 0.000 0.229 109 S C 1.994 176.681 174.600 0.144 0.000 1.021 109 S CA 1.017 59.269 58.200 0.086 0.000 0.974 109 S CB -0.362 62.864 63.200 0.043 0.000 0.800 109 S HN 0.356 nan 8.310 nan 0.000 0.484 110 I N 1.520 122.183 120.570 0.154 0.000 2.353 110 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 110 I C 3.020 179.335 176.117 0.331 0.000 1.119 110 I CA 0.928 62.374 61.300 0.244 0.000 1.417 110 I CB -0.257 37.860 38.000 0.195 0.000 1.078 110 I HN 0.247 nan 8.210 nan 0.000 0.421 111 R N 0.670 121.316 120.500 0.243 0.000 2.081 111 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 111 R C 2.438 178.859 176.300 0.202 0.000 1.131 111 R CA 1.256 57.494 56.100 0.231 0.000 0.960 111 R CB -0.347 30.041 30.300 0.146 0.000 0.856 111 R HN 0.367 nan 8.270 nan 0.000 0.436 112 R N -0.223 120.379 120.500 0.170 0.000 2.081 112 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 112 R C 2.169 178.594 176.300 0.210 0.000 1.131 112 R CA 1.484 57.669 56.100 0.142 0.000 0.960 112 R CB -0.429 29.942 30.300 0.118 0.000 0.856 112 R HN 0.173 nan 8.270 nan 0.000 0.436 113 F N 1.534 121.557 119.950 0.122 0.000 2.146 113 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 113 F C 2.235 178.175 175.800 0.234 0.000 1.096 113 F CA 1.192 59.273 58.000 0.135 0.000 1.275 113 F CB -0.474 38.584 39.000 0.096 0.000 1.008 113 F HN -0.030 nan 8.300 nan 0.000 0.480 114 A N 0.306 123.264 122.820 0.230 0.000 1.902 114 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 114 A C 2.121 179.843 177.584 0.230 0.000 1.181 114 A CA 1.753 53.928 52.037 0.229 0.000 0.623 114 A CB -1.248 18.009 19.000 0.429 0.000 0.818 114 A HN 0.489 nan 8.150 nan 0.000 0.443 115 L N -0.368 121.009 121.223 0.256 0.000 2.056 115 L HA 0.032 4.371 4.340 -0.001 0.000 0.207 115 L C 2.645 179.557 176.870 0.070 0.000 1.078 115 L CA 2.075 57.026 54.840 0.185 0.000 0.749 115 L CB -0.867 41.159 42.059 -0.055 0.000 0.901 115 L HN 0.326 nan 8.230 nan 0.000 0.433 116 A N -0.594 122.248 122.820 0.037 0.000 1.933 116 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 116 A C 2.452 180.100 177.584 0.107 0.000 1.175 116 A CA 1.916 53.987 52.037 0.057 0.000 0.628 116 A CB -0.614 18.448 19.000 0.103 0.000 0.814 116 A HN 0.493 nan 8.150 nan 0.000 0.444 117 K N -0.351 120.004 120.400 -0.075 0.000 2.097 117 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 117 K C 1.780 178.407 176.600 0.045 0.000 1.049 117 K CA 1.575 57.791 56.287 -0.118 0.000 0.933 117 K CB -0.217 32.089 32.500 -0.322 0.000 0.717 117 K HN 0.251 nan 8.250 nan 0.000 0.442 118 V N 1.556 121.522 119.914 0.087 0.000 2.307 118 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 118 V C 2.257 178.376 176.094 0.041 0.000 1.045 118 V CA 1.459 63.864 62.300 0.176 0.000 1.024 118 V CB -0.316 31.685 31.823 0.296 0.000 0.651 118 V HN 0.320 nan 8.190 nan 0.000 0.449 119 L N -0.723 120.445 121.223 -0.092 0.000 2.079 119 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 119 L C 2.521 179.212 176.870 -0.299 0.000 1.081 119 L CA 1.890 56.501 54.840 -0.382 0.000 0.752 119 L CB -0.775 40.920 42.059 -0.607 0.000 0.896 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 H N -1.303 117.703 119.070 -0.107 0.000 2.389 120 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 120 H C 2.140 177.488 175.328 0.033 0.000 1.081 120 H CA 1.471 57.505 56.048 -0.024 0.000 1.345 120 H CB -0.027 29.718 29.762 -0.028 0.000 1.393 120 H HN 0.211 nan 8.280 nan 0.000 0.520 121 N N 0.423 119.229 118.700 0.177 0.000 2.309 121 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 121 N C 1.514 177.136 175.510 0.187 0.000 1.018 121 N CA 0.689 53.879 53.050 0.233 0.000 0.876 121 N CB -0.125 38.572 38.487 0.350 0.000 0.972 121 N HN 0.345 nan 8.380 nan 0.000 0.434 122 I N 0.138 120.677 120.570 -0.052 0.000 2.394 122 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 122 I C 1.289 177.337 176.117 -0.116 0.000 1.136 122 I CA 0.907 62.056 61.300 -0.252 0.000 1.425 122 I CB -0.193 37.664 38.000 -0.237 0.000 1.079 122 I HN 0.105 nan 8.210 nan 0.000 0.425 123 D N 0.689 121.109 120.400 0.033 0.000 2.117 123 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 123 D C 2.055 178.328 176.300 -0.045 0.000 0.982 123 D CA 1.048 55.052 54.000 0.006 0.000 0.828 123 D CB -0.207 40.679 40.800 0.144 0.000 0.967 123 D HN 0.176 nan 8.370 nan 0.000 0.464 124 L N 1.225 122.479 121.223 0.051 0.000 2.017 124 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 124 L C 2.206 179.120 176.870 0.073 0.000 1.073 124 L CA 1.784 56.682 54.840 0.097 0.000 0.745 124 L CB -0.819 41.345 42.059 0.174 0.000 0.894 124 L HN -0.035 nan 8.230 nan 0.000 0.432 125 A N -0.487 122.367 122.820 0.057 0.000 1.908 125 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 125 A C 2.459 179.998 177.584 -0.075 0.000 1.181 125 A CA 2.079 54.134 52.037 0.031 0.000 0.627 125 A CB -1.256 17.822 19.000 0.129 0.000 0.818 125 A HN 0.592 nan 8.150 nan 0.000 0.445 126 A N -0.140 122.524 122.820 -0.259 0.000 1.908 126 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 126 A C 1.890 179.371 177.584 -0.172 0.000 1.181 126 A CA 1.796 53.589 52.037 -0.407 0.000 0.627 126 A CB -0.556 17.798 19.000 -1.078 0.000 0.818 126 A HN 0.654 nan 8.150 nan 0.000 0.445 127 E N -0.833 119.313 120.200 -0.091 0.000 2.152 127 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 127 E C 1.796 178.424 176.600 0.047 0.000 0.983 127 E CA 1.005 57.405 56.400 0.001 0.000 0.818 127 E CB -0.165 29.559 29.700 0.040 0.000 0.758 127 E HN 0.427 nan 8.360 nan 0.000 0.467 128 M N -0.759 118.887 119.600 0.076 0.000 2.557 128 M HA 0.067 4.547 4.480 -0.001 0.000 0.259 128 M C 1.369 177.715 176.300 0.078 0.000 1.086 128 M CA 1.068 56.449 55.300 0.135 0.000 1.096 128 M CB -0.371 32.360 32.600 0.218 0.000 1.424 128 M HN 0.334 nan 8.290 nan 0.000 0.488 129 G N 0.599 109.415 108.800 0.026 0.000 2.136 129 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.242 129 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.242 129 G C 0.389 175.295 174.900 0.011 0.000 0.989 129 G CA 0.283 45.389 45.100 0.011 0.000 0.682 129 G HN 0.794 nan 8.290 nan 0.000 0.522 130 A N -0.556 122.268 122.820 0.007 0.000 2.466 130 A HA 0.619 4.939 4.320 -0.001 0.000 0.238 130 A C 1.043 178.630 177.584 0.005 0.000 1.074 130 A CA 1.235 53.275 52.037 0.005 0.000 0.774 130 A CB 0.290 19.284 19.000 -0.010 0.000 1.015 130 A HN 0.545 nan 8.150 nan 0.000 0.498 131 E N -0.656 119.552 120.200 0.013 0.000 2.434 131 E HA 0.106 4.455 4.350 -0.001 0.000 0.207 131 E C -0.433 176.183 176.600 0.027 0.000 0.929 131 E CA 0.532 56.939 56.400 0.011 0.000 1.001 131 E CB 0.717 30.420 29.700 0.004 0.000 1.016 131 E HN 0.648 nan 8.360 nan 0.000 0.502 132 T N 0.318 114.889 114.554 0.028 0.000 2.861 132 T HA 0.398 4.748 4.350 -0.001 0.000 0.287 132 T C -1.475 173.251 174.700 0.043 0.000 1.003 132 T CA -0.574 61.552 62.100 0.043 0.000 0.977 132 T CB 1.462 70.317 68.868 -0.021 0.000 0.996 132 T HN -0.043 nan 8.240 nan 0.000 0.448 133 F N 3.630 123.551 119.950 -0.048 0.000 2.382 133 F HA 0.600 5.126 4.527 -0.001 0.000 0.361 133 F C -0.435 175.335 175.800 -0.050 0.000 1.109 133 F CA -0.720 57.243 58.000 -0.063 0.000 1.031 133 F CB 0.588 39.586 39.000 -0.003 0.000 1.234 133 F HN 0.291 nan 8.300 nan 0.000 0.445 134 V N 6.700 126.371 119.914 -0.404 0.000 2.785 134 V HA 0.379 4.499 4.120 -0.001 0.000 0.300 134 V C 0.065 175.962 176.094 -0.328 0.000 1.062 134 V CA -0.408 61.723 62.300 -0.282 0.000 1.029 134 V CB 1.745 33.383 31.823 -0.308 0.000 1.024 134 V HN 0.690 nan 8.190 nan 0.000 0.477 135 M N 4.122 123.658 119.600 -0.106 0.000 2.124 135 M HA 0.262 4.741 4.480 -0.001 0.000 0.280 135 M C -1.761 174.561 176.300 0.038 0.000 0.954 135 M CA -0.121 55.139 55.300 -0.068 0.000 0.958 135 M CB 2.009 34.606 32.600 -0.005 0.000 1.611 135 M HN 0.786 nan 8.290 nan 0.000 0.449 136 W N 3.892 125.105 121.300 -0.144 0.000 2.322 136 W HA 0.619 5.278 4.660 -0.001 0.000 0.321 136 W C 0.207 176.633 176.519 -0.156 0.000 0.991 136 W CA -0.839 56.431 57.345 -0.124 0.000 1.448 136 W CB 1.114 30.497 29.460 -0.129 0.000 1.239 136 W HN 0.755 nan 8.180 nan 0.000 0.399 137 G N 3.579 112.075 108.800 -0.507 0.000 3.003 137 G HA2 0.233 4.192 3.960 -0.001 0.000 0.266 137 G HA3 0.233 4.192 3.960 -0.001 0.000 0.266 137 G C 1.010 175.313 174.900 -0.995 0.000 0.755 137 G CA 0.170 44.910 45.100 -0.602 0.000 2.061 137 G HN 0.802 nan 8.290 nan 0.000 0.599 138 G N 1.414 109.210 108.800 -1.674 0.000 2.422 138 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 138 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 138 G C 1.780 176.167 174.900 -0.854 0.000 1.146 138 G CA 0.149 44.018 45.100 -2.052 0.000 0.769 138 G HN 0.462 nan 8.290 nan 0.000 0.547 139 R N 0.595 120.763 120.500 -0.554 0.000 2.312 139 R HA 0.092 4.432 4.340 -0.001 0.000 0.205 139 R C -0.056 176.076 176.300 -0.279 0.000 0.904 139 R CA 0.061 55.986 56.100 -0.293 0.000 1.052 139 R CB 0.253 30.485 30.300 -0.112 0.000 1.014 139 R HN 0.356 nan 8.270 nan 0.000 0.503 140 E N 1.592 121.589 120.200 -0.338 0.000 1.944 140 E HA 0.353 4.703 4.350 -0.001 0.000 0.272 140 E C 0.565 176.739 176.600 -0.710 0.000 1.195 140 E CA -0.026 56.201 56.400 -0.288 0.000 0.926 140 E CB 0.722 30.367 29.700 -0.091 0.000 1.051 140 E HN 0.304 nan 8.360 nan 0.000 0.404 141 G N 1.151 109.421 108.800 -0.883 0.000 2.435 141 G HA2 0.439 4.398 3.960 -0.001 0.000 0.228 141 G HA3 0.439 4.398 3.960 -0.001 0.000 0.228 141 G C -1.085 173.427 174.900 -0.647 0.000 1.198 141 G CA 0.011 44.375 45.100 -1.226 0.000 0.948 141 G HN 0.627 nan 8.290 nan 0.000 0.487 142 S N -1.627 113.815 115.700 -0.429 0.000 2.578 142 S HA 0.607 5.077 4.470 -0.001 0.000 0.272 142 S C -0.355 174.078 174.600 -0.277 0.000 1.145 142 S CA -0.121 57.932 58.200 -0.245 0.000 0.835 142 S CB 2.072 65.211 63.200 -0.102 0.000 1.104 142 S HN 0.493 nan 8.310 nan 0.000 0.458 143 E N -0.376 119.586 120.200 -0.396 0.000 2.340 143 E HA 0.333 4.682 4.350 -0.001 0.000 0.198 143 E C -0.926 175.202 176.600 -0.787 0.000 0.961 143 E CA 0.783 56.786 56.400 -0.662 0.000 0.905 143 E CB 0.126 29.235 29.700 -0.985 0.000 0.884 143 E HN 0.626 nan 8.360 nan 0.000 0.491 144 Y N -0.035 120.258 120.300 -0.012 0.000 2.446 144 Y HA 0.284 4.833 4.550 -0.001 0.000 0.345 144 Y C 0.703 176.614 175.900 0.017 0.000 0.984 144 Y CA -1.348 56.754 58.100 0.004 0.000 1.058 144 Y CB 1.373 39.837 38.460 0.006 0.000 1.220 144 Y HN -0.226 nan 8.280 nan 0.000 0.455 145 D N 1.935 122.428 120.400 0.156 0.000 2.178 145 D HA -0.083 4.557 4.640 -0.001 0.000 0.201 145 D C 1.996 178.366 176.300 0.117 0.000 0.980 145 D CA 1.581 55.648 54.000 0.112 0.000 0.842 145 D CB -0.198 40.654 40.800 0.087 0.000 0.948 145 D HN 0.918 nan 8.370 nan 0.000 0.472 146 G N -0.281 108.592 108.800 0.123 0.000 2.920 146 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.208 146 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.208 146 G C 1.448 176.410 174.900 0.102 0.000 1.159 146 G CA 0.050 45.207 45.100 0.094 0.000 0.784 146 G HN 0.129 nan 8.290 nan 0.000 0.535 147 S N -0.060 115.723 115.700 0.138 0.000 2.489 147 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 147 S C 0.805 175.479 174.600 0.124 0.000 0.995 147 S CA 0.644 58.924 58.200 0.135 0.000 0.934 147 S CB 0.192 63.493 63.200 0.168 0.000 0.771 147 S HN 0.194 nan 8.310 nan 0.000 0.522 148 K N 1.420 121.901 120.400 0.135 0.000 2.469 148 K HA 0.256 4.576 4.320 -0.001 0.000 0.254 148 K C -1.641 175.018 176.600 0.098 0.000 0.939 148 K CA -0.620 55.754 56.287 0.144 0.000 0.812 148 K CB 1.592 34.249 32.500 0.263 0.000 1.301 148 K HN -0.107 nan 8.250 nan 0.000 0.433 149 D N 3.671 124.110 120.400 0.066 0.000 2.393 149 D HA 0.054 4.693 4.640 -0.001 0.000 0.232 149 D C 1.053 177.346 176.300 -0.010 0.000 1.192 149 D CA -0.363 53.655 54.000 0.030 0.000 0.882 149 D CB 0.659 41.473 40.800 0.023 0.000 1.038 149 D HN 0.207 nan 8.370 nan 0.000 0.499 150 L N 3.582 124.794 121.223 -0.019 0.000 2.127 150 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 150 L C 2.256 179.046 176.870 -0.132 0.000 1.089 150 L CA 1.482 56.262 54.840 -0.099 0.000 0.757 150 L CB -1.701 40.335 42.059 -0.039 0.000 0.899 150 L HN 0.513 nan 8.230 nan 0.000 0.434 151 A N -0.232 122.551 122.820 -0.061 0.000 1.854 151 A HA -0.059 4.260 4.320 -0.001 0.000 0.214 151 A C 2.560 180.115 177.584 -0.048 0.000 1.192 151 A CA 1.621 53.631 52.037 -0.044 0.000 0.611 151 A CB -0.679 18.311 19.000 -0.017 0.000 0.832 151 A HN 0.361 nan 8.150 nan 0.000 0.442 152 A N 0.030 122.828 122.820 -0.036 0.000 1.908 152 A HA 0.078 4.398 4.320 -0.001 0.000 0.218 152 A C 2.512 180.072 177.584 -0.040 0.000 1.181 152 A CA 2.376 54.400 52.037 -0.020 0.000 0.627 152 A CB -1.109 17.890 19.000 -0.000 0.000 0.818 152 A HN 1.114 nan 8.150 nan 0.000 0.445 153 A N -0.254 122.502 122.820 -0.106 0.000 1.883 153 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 153 A C 2.152 179.621 177.584 -0.192 0.000 1.186 153 A CA 1.645 53.566 52.037 -0.193 0.000 0.624 153 A CB -0.667 18.013 19.000 -0.534 0.000 0.822 153 A HN 0.497 nan 8.150 nan 0.000 0.444 154 L N -0.661 120.446 121.223 -0.193 0.000 2.201 154 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 154 L C 1.923 178.860 176.870 0.112 0.000 1.105 154 L CA 1.067 55.890 54.840 -0.028 0.000 0.775 154 L CB -0.541 41.525 42.059 0.011 0.000 0.913 154 L HN 0.311 nan 8.230 nan 0.000 0.440 155 D N -0.169 120.256 120.400 0.042 0.000 2.103 155 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 155 D C 2.370 178.704 176.300 0.056 0.000 0.978 155 D CA 0.840 54.869 54.000 0.048 0.000 0.829 155 D CB -0.049 40.760 40.800 0.016 0.000 0.981 155 D HN 0.111 nan 8.370 nan 0.000 0.464 156 R N 0.158 120.684 120.500 0.043 0.000 2.096 156 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 156 R C 2.172 178.513 176.300 0.068 0.000 1.127 156 R CA 0.507 56.631 56.100 0.039 0.000 0.968 156 R CB -0.697 29.638 30.300 0.058 0.000 0.861 156 R HN 0.255 nan 8.270 nan 0.000 0.440 157 M N 0.770 120.454 119.600 0.140 0.000 2.086 157 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 157 M C 2.293 178.817 176.300 0.372 0.000 1.067 157 M CA 1.690 57.139 55.300 0.249 0.000 1.116 157 M CB -0.238 32.425 32.600 0.105 0.000 1.348 157 M HN -0.035 nan 8.290 nan 0.000 0.407 158 R N -0.362 120.374 120.500 0.393 0.000 2.096 158 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 158 R C 2.204 178.568 176.300 0.106 0.000 1.127 158 R CA 1.970 58.236 56.100 0.277 0.000 0.968 158 R CB -0.437 29.913 30.300 0.083 0.000 0.861 158 R HN 0.622 nan 8.270 nan 0.000 0.440 159 E N -0.753 119.469 120.200 0.037 0.000 2.058 159 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 159 E C 1.801 178.319 176.600 -0.137 0.000 0.997 159 E CA 1.489 57.863 56.400 -0.043 0.000 0.801 159 E CB -0.318 29.344 29.700 -0.063 0.000 0.746 159 E HN 0.553 nan 8.360 nan 0.000 0.450 160 G N 0.379 108.989 108.800 -0.317 0.000 2.433 160 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 160 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 160 G C 1.649 176.416 174.900 -0.222 0.000 1.186 160 G CA 1.173 45.786 45.100 -0.812 0.000 0.779 160 G HN 0.238 nan 8.290 nan 0.000 0.543 161 V N 1.239 121.234 119.914 0.135 0.000 2.270 161 V HA -0.123 3.997 4.120 -0.001 0.000 0.245 161 V C 2.175 178.373 176.094 0.173 0.000 1.043 161 V CA 2.080 64.553 62.300 0.289 0.000 1.014 161 V CB -0.546 31.506 31.823 0.381 0.000 0.645 161 V HN 0.382 nan 8.190 nan 0.000 0.447 162 D N -1.028 119.455 120.400 0.138 0.000 2.348 162 D HA -0.040 4.599 4.640 -0.001 0.000 0.248 162 D C 1.577 177.950 176.300 0.121 0.000 1.142 162 D CA 0.742 54.839 54.000 0.161 0.000 0.904 162 D CB 0.110 40.972 40.800 0.103 0.000 0.901 162 D HN 0.401 nan 8.370 nan 0.000 0.523 163 T N -1.761 112.819 114.554 0.044 0.000 3.085 163 T HA 0.221 4.571 4.350 -0.001 0.000 0.241 163 T C 1.828 176.530 174.700 0.004 0.000 0.988 163 T CA 0.474 62.570 62.100 -0.006 0.000 1.117 163 T CB 0.019 68.834 68.868 -0.087 0.000 0.978 163 T HN 0.135 nan 8.240 nan 0.000 0.454 164 A N 1.730 124.566 122.820 0.026 0.000 1.877 164 A HA 0.217 4.536 4.320 -0.001 0.000 0.216 164 A C 2.522 180.140 177.584 0.056 0.000 1.186 164 A CA 1.950 54.016 52.037 0.048 0.000 0.620 164 A CB -1.098 17.972 19.000 0.116 0.000 0.822 164 A HN 0.482 nan 8.150 nan 0.000 0.443 165 A N -0.528 122.316 122.820 0.041 0.000 1.933 165 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 165 A C 2.393 179.834 177.584 -0.239 0.000 1.175 165 A CA 1.930 53.952 52.037 -0.025 0.000 0.628 165 A CB -1.349 17.686 19.000 0.060 0.000 0.814 165 A HN 0.738 nan 8.150 nan 0.000 0.444 166 G N -1.849 106.737 108.800 -0.356 0.000 2.422 166 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 166 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 166 G C 1.533 176.316 174.900 -0.196 0.000 1.146 166 G CA 1.224 46.032 45.100 -0.488 0.000 0.769 166 G HN 0.568 nan 8.290 nan 0.000 0.547 167 Y N 1.271 121.453 120.300 -0.198 0.000 2.145 167 Y HA -0.060 4.489 4.550 -0.001 0.000 0.286 167 Y C 2.590 178.374 175.900 -0.194 0.000 1.145 167 Y CA 1.242 59.242 58.100 -0.167 0.000 1.148 167 Y CB -0.194 38.192 38.460 -0.124 0.000 0.981 167 Y HN 0.177 nan 8.280 nan 0.000 0.507 168 I N 0.147 120.659 120.570 -0.097 0.000 2.163 168 I HA -0.370 3.800 4.170 -0.001 0.000 0.243 168 I C 2.405 178.366 176.117 -0.260 0.000 1.085 168 I CA 1.749 62.972 61.300 -0.128 0.000 1.347 168 I CB -0.440 37.571 38.000 0.020 0.000 1.044 168 I HN 0.199 nan 8.210 nan 0.000 0.408 169 K N 0.526 120.795 120.400 -0.219 0.000 2.032 169 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 169 K C 1.730 178.181 176.600 -0.249 0.000 1.048 169 K CA 1.815 57.981 56.287 -0.201 0.000 0.927 169 K CB -0.262 32.125 32.500 -0.188 0.000 0.712 169 K HN 0.279 nan 8.250 nan 0.000 0.441 170 D N 0.648 120.872 120.400 -0.294 0.000 2.144 170 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 170 D C 1.686 177.742 176.300 -0.407 0.000 0.984 170 D CA 1.073 54.897 54.000 -0.293 0.000 0.834 170 D CB 0.036 40.685 40.800 -0.252 0.000 0.955 170 D HN 0.019 nan 8.370 nan 0.000 0.465 171 K N -0.380 119.622 120.400 -0.663 0.000 2.366 171 K HA 0.091 4.410 4.320 -0.001 0.000 0.198 171 K C 1.238 177.426 176.600 -0.686 0.000 1.044 171 K CA 0.719 56.473 56.287 -0.890 0.000 0.973 171 K CB 0.164 31.608 32.500 -1.759 0.000 0.767 171 K HN 0.215 nan 8.250 nan 0.000 0.475 172 G N 1.655 110.174 108.800 -0.468 0.000 2.160 172 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 172 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 172 G C -0.419 174.413 174.900 -0.113 0.000 1.022 172 G CA -0.091 44.867 45.100 -0.237 0.000 0.741 172 G HN 0.114 nan 8.290 nan 0.000 0.508 173 Y N -0.069 120.158 120.300 -0.122 0.000 2.346 173 Y HA 0.326 4.876 4.550 -0.001 0.000 0.330 173 Y C 1.043 176.904 175.900 -0.064 0.000 1.178 173 Y CA -1.346 56.699 58.100 -0.091 0.000 1.331 173 Y CB 0.676 39.074 38.460 -0.104 0.000 1.253 173 Y HN 0.253 nan 8.280 nan 0.000 0.529 174 N N 3.604 122.381 118.700 0.128 0.000 3.178 174 N HA 0.238 4.977 4.740 -0.001 0.000 0.300 174 N C -1.525 174.007 175.510 0.037 0.000 1.242 174 N CA 0.212 53.290 53.050 0.047 0.000 1.192 174 N CB -0.588 37.913 38.487 0.022 0.000 1.463 174 N HN 0.568 nan 8.380 nan 0.000 0.539 175 L N 0.952 122.210 121.223 0.057 0.000 2.371 175 L HA 0.609 4.948 4.340 -0.001 0.000 0.262 175 L C -0.241 176.669 176.870 0.067 0.000 1.006 175 L CA -1.082 53.793 54.840 0.058 0.000 0.818 175 L CB 2.242 44.341 42.059 0.066 0.000 1.354 175 L HN 0.203 nan 8.230 nan 0.000 0.415 176 R N 1.589 122.149 120.500 0.099 0.000 2.574 176 R HA 0.598 4.938 4.340 -0.001 0.000 0.288 176 R C -1.201 175.275 176.300 0.294 0.000 1.004 176 R CA -0.495 55.706 56.100 0.169 0.000 0.895 176 R CB 2.359 32.670 30.300 0.018 0.000 1.191 176 R HN 0.442 nan 8.270 nan 0.000 0.444 177 I N 2.018 122.792 120.570 0.340 0.000 2.472 177 I HA 0.464 4.634 4.170 -0.001 0.000 0.290 177 I C 0.035 176.349 176.117 0.328 0.000 1.016 177 I CA -0.326 61.180 61.300 0.343 0.000 1.348 177 I CB 1.596 39.782 38.000 0.310 0.000 1.417 177 I HN 0.603 nan 8.210 nan 0.000 0.521 178 A N 7.562 130.524 122.820 0.238 0.000 2.353 178 A HA 0.678 4.998 4.320 -0.001 0.000 0.299 178 A C -0.763 176.881 177.584 0.100 0.000 1.089 178 A CA -0.559 51.568 52.037 0.151 0.000 0.736 178 A CB 0.856 19.968 19.000 0.186 0.000 1.195 178 A HN 0.646 nan 8.150 nan 0.000 0.447 179 L N 1.576 122.854 121.223 0.091 0.000 2.326 179 L HA 0.391 4.731 4.340 -0.001 0.000 0.278 179 L C 0.708 177.648 176.870 0.116 0.000 1.092 179 L CA -0.193 54.707 54.840 0.100 0.000 0.810 179 L CB 1.246 43.370 42.059 0.109 0.000 1.153 179 L HN 0.867 nan 8.230 nan 0.000 0.439 180 E N 5.062 125.357 120.200 0.158 0.000 2.206 180 E HA 0.260 4.609 4.350 -0.001 0.000 0.244 180 E C -2.339 174.483 176.600 0.370 0.000 1.055 180 E CA -1.984 54.566 56.400 0.248 0.000 0.970 180 E CB 0.650 30.516 29.700 0.276 0.000 1.256 180 E HN 0.288 nan 8.360 nan 0.000 0.456 181 P HA 0.054 nan 4.420 nan 0.000 0.269 181 P C -1.066 176.415 177.300 0.302 0.000 1.209 181 P CA 0.052 63.287 63.100 0.226 0.000 0.776 181 P CB 0.719 32.523 31.700 0.172 0.000 0.876 182 K N 3.449 123.924 120.400 0.125 0.000 2.543 182 K HA 0.333 4.652 4.320 -0.001 0.000 0.255 182 K C -2.300 174.257 176.600 -0.072 0.000 0.934 182 K CA -1.853 54.407 56.287 -0.045 0.000 0.810 182 K CB 2.030 34.457 32.500 -0.122 0.000 1.315 182 K HN 0.027 nan 8.250 nan 0.000 0.433 183 P HA -0.151 nan 4.420 nan 0.000 0.214 183 P C -0.606 176.629 177.300 -0.108 0.000 1.162 183 P CA 1.138 64.188 63.100 -0.083 0.000 0.879 183 P CB -0.029 31.641 31.700 -0.050 0.000 0.786 184 N N -1.868 116.771 118.700 -0.102 0.000 3.116 184 N HA 0.183 4.922 4.740 -0.001 0.000 0.244 184 N C -1.341 174.126 175.510 -0.071 0.000 1.485 184 N CA -0.530 52.456 53.050 -0.106 0.000 0.884 184 N CB 1.986 40.420 38.487 -0.088 0.000 1.415 184 N HN -0.015 nan 8.380 nan 0.000 0.524 185 E N -0.990 119.168 120.200 -0.070 0.000 7.597 185 E HA -0.092 4.258 4.350 -0.001 0.000 0.442 185 E C -2.292 174.316 176.600 0.014 0.000 0.437 185 E CA -0.379 56.008 56.400 -0.021 0.000 0.811 185 E CB 0.003 29.715 29.700 0.021 0.000 0.962 185 E HN 0.539 nan 8.360 nan 0.000 0.262 186 P HA -0.066 nan 4.420 nan 0.000 0.236 186 P C 0.028 177.280 177.300 -0.079 0.000 1.172 186 P CA 0.803 63.890 63.100 -0.022 0.000 0.759 186 P CB 0.171 31.869 31.700 -0.004 0.000 0.843 187 R N -0.649 119.771 120.500 -0.134 0.000 2.549 187 R HA 0.420 4.760 4.340 -0.001 0.000 0.267 187 R C 1.926 178.129 176.300 -0.162 0.000 1.045 187 R CA -0.149 55.843 56.100 -0.180 0.000 1.115 187 R CB -0.636 29.506 30.300 -0.263 0.000 1.121 187 R HN -0.010 nan 8.270 nan 0.000 0.543 188 G N 0.108 108.796 108.800 -0.188 0.000 2.394 188 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.215 188 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.215 188 G C -0.198 174.608 174.900 -0.156 0.000 1.165 188 G CA 0.652 45.653 45.100 -0.166 0.000 0.784 188 G HN 0.443 nan 8.290 nan 0.000 0.535 189 D N -0.302 119.977 120.400 -0.201 0.000 2.736 189 D HA 0.376 5.015 4.640 -0.001 0.000 0.243 189 D C -0.779 175.332 176.300 -0.315 0.000 1.304 189 D CA -0.304 53.578 54.000 -0.196 0.000 0.934 189 D CB 2.051 42.767 40.800 -0.141 0.000 1.382 189 D HN 0.040 nan 8.370 nan 0.000 0.571 190 I N 2.311 122.710 120.570 -0.285 0.000 2.385 190 I HA 0.256 4.426 4.170 -0.001 0.000 0.294 190 I C 0.317 176.283 176.117 -0.251 0.000 0.988 190 I CA -0.713 60.364 61.300 -0.370 0.000 1.265 190 I CB 0.761 38.585 38.000 -0.294 0.000 1.388 190 I HN 0.108 nan 8.210 nan 0.000 0.480 191 F N 5.647 125.497 119.950 -0.167 0.000 2.563 191 F HA 0.132 4.658 4.527 -0.001 0.000 0.363 191 F C 0.925 176.612 175.800 -0.189 0.000 1.123 191 F CA -0.556 57.347 58.000 -0.162 0.000 1.307 191 F CB -0.124 38.785 39.000 -0.152 0.000 1.115 191 F HN 0.283 nan 8.300 nan 0.000 0.592 192 L N 2.733 123.977 121.223 0.034 0.000 3.664 192 L HA -0.210 4.129 4.340 -0.001 0.000 0.560 192 L C -1.575 175.250 176.870 -0.074 0.000 1.285 192 L CA -0.411 54.416 54.840 -0.021 0.000 0.864 192 L CB -1.232 40.781 42.059 -0.076 0.000 1.512 192 L HN 0.490 nan 8.230 nan 0.000 0.853 193 P HA -0.108 nan 4.420 nan 0.000 0.222 193 P C 0.733 177.998 177.300 -0.058 0.000 1.147 193 P CA 1.988 64.977 63.100 -0.184 0.000 0.790 193 P CB 0.184 31.713 31.700 -0.284 0.000 0.780 194 T N -5.723 108.847 114.554 0.028 0.000 2.841 194 T HA 0.350 4.700 4.350 -0.001 0.000 0.296 194 T C 1.028 175.867 174.700 0.233 0.000 1.166 194 T CA -0.704 61.506 62.100 0.182 0.000 1.007 194 T CB 1.417 70.428 68.868 0.238 0.000 1.253 194 T HN -0.281 nan 8.240 nan 0.000 0.511 195 V N 1.587 121.617 119.914 0.193 0.000 2.250 195 V HA -0.155 3.965 4.120 -0.001 0.000 0.253 195 V C 2.918 179.098 176.094 0.143 0.000 1.065 195 V CA 2.941 65.332 62.300 0.150 0.000 1.039 195 V CB -1.478 30.412 31.823 0.110 0.000 0.647 195 V HN 1.123 nan 8.190 nan 0.000 0.446 196 G N -1.348 107.534 108.800 0.137 0.000 2.476 196 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 196 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.218 196 G C 1.266 176.195 174.900 0.048 0.000 1.164 196 G CA 1.390 46.527 45.100 0.061 0.000 0.768 196 G HN 0.664 nan 8.290 nan 0.000 0.560 197 H N 0.145 119.264 119.070 0.082 0.000 2.421 197 H HA 0.043 4.599 4.556 -0.001 0.000 0.298 197 H C 2.777 178.178 175.328 0.122 0.000 1.087 197 H CA 1.203 57.306 56.048 0.091 0.000 1.330 197 H CB -0.373 29.432 29.762 0.071 0.000 1.388 197 H HN 0.374 nan 8.280 nan 0.000 0.526 198 G N 0.316 109.256 108.800 0.233 0.000 2.404 198 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 198 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 198 G C 1.636 176.657 174.900 0.201 0.000 1.174 198 G CA 0.683 45.903 45.100 0.198 0.000 0.780 198 G HN 0.281 nan 8.290 nan 0.000 0.537 199 L N 0.726 122.028 121.223 0.132 0.000 2.017 199 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 199 L C 3.437 180.360 176.870 0.087 0.000 1.073 199 L CA 1.107 55.999 54.840 0.087 0.000 0.745 199 L CB -0.461 41.639 42.059 0.068 0.000 0.894 199 L HN 0.312 nan 8.230 nan 0.000 0.432 200 A N -0.060 122.818 122.820 0.097 0.000 1.877 200 A HA -0.282 4.037 4.320 -0.001 0.000 0.216 200 A C 2.189 179.837 177.584 0.106 0.000 1.186 200 A CA 1.662 53.744 52.037 0.075 0.000 0.620 200 A CB -0.913 18.117 19.000 0.050 0.000 0.822 200 A HN 0.415 nan 8.150 nan 0.000 0.443 201 F N 0.874 120.844 119.950 0.033 0.000 2.126 201 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 201 F C 1.895 177.712 175.800 0.028 0.000 1.096 201 F CA 1.780 59.802 58.000 0.037 0.000 1.255 201 F CB -0.274 38.763 39.000 0.062 0.000 0.997 201 F HN 0.194 nan 8.300 nan 0.000 0.479 202 I N 0.376 120.957 120.570 0.019 0.000 2.335 202 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 202 I C 1.924 177.958 176.117 -0.139 0.000 1.129 202 I CA 1.187 62.438 61.300 -0.083 0.000 1.402 202 I CB -0.549 37.461 38.000 0.017 0.000 1.069 202 I HN 0.163 nan 8.210 nan 0.000 0.424 203 E N 0.508 120.648 120.200 -0.100 0.000 2.418 203 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 203 E C 1.685 178.207 176.600 -0.130 0.000 1.026 203 E CA 0.643 56.989 56.400 -0.090 0.000 0.862 203 E CB -0.048 29.623 29.700 -0.049 0.000 0.799 203 E HN 0.564 nan 8.360 nan 0.000 0.518 204 Q N -0.159 119.513 119.800 -0.213 0.000 2.319 204 Q HA 0.193 4.533 4.340 -0.001 0.000 0.202 204 Q C 0.743 176.587 176.000 -0.260 0.000 0.896 204 Q CA 0.027 55.698 55.803 -0.219 0.000 0.942 204 Q CB 0.572 29.173 28.738 -0.229 0.000 1.083 204 Q HN 0.269 nan 8.270 nan 0.000 0.510 205 L N 1.006 122.056 121.223 -0.288 0.000 2.375 205 L HA 0.169 4.509 4.340 -0.001 0.000 0.271 205 L C 1.728 178.499 176.870 -0.165 0.000 1.107 205 L CA -0.187 54.515 54.840 -0.230 0.000 0.806 205 L CB 0.851 42.789 42.059 -0.202 0.000 1.146 205 L HN 0.086 nan 8.230 nan 0.000 0.447 206 E N 1.174 121.262 120.200 -0.186 0.000 2.152 206 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 206 E C 0.472 176.822 176.600 -0.416 0.000 0.983 206 E CA 0.825 57.041 56.400 -0.306 0.000 0.818 206 E CB 0.323 29.785 29.700 -0.396 0.000 0.758 206 E HN 0.583 nan 8.360 nan 0.000 0.467 207 H N -1.044 118.014 119.070 -0.019 0.000 2.490 207 H HA 0.193 4.748 4.556 -0.001 0.000 0.285 207 H C 1.135 176.477 175.328 0.024 0.000 1.127 207 H CA 0.390 56.443 56.048 0.007 0.000 0.993 207 H CB 0.738 30.514 29.762 0.022 0.000 1.653 207 H HN 0.208 nan 8.280 nan 0.000 0.557 208 G N 1.119 109.948 108.800 0.049 0.000 2.498 208 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.219 208 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.219 208 G C 1.463 176.420 174.900 0.095 0.000 1.119 208 G CA 0.717 45.844 45.100 0.045 0.000 0.766 208 G HN 0.494 nan 8.290 nan 0.000 0.552 209 D N 1.316 121.778 120.400 0.104 0.000 2.263 209 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 209 D C 2.106 178.525 176.300 0.198 0.000 0.971 209 D CA 1.017 55.092 54.000 0.125 0.000 0.867 209 D CB -0.326 40.526 40.800 0.086 0.000 0.929 209 D HN 0.622 nan 8.370 nan 0.000 0.492 210 I N -2.165 118.536 120.570 0.219 0.000 3.927 210 I HA 0.289 4.459 4.170 -0.001 0.000 0.332 210 I C -0.620 175.753 176.117 0.427 0.000 1.485 210 I CA -0.666 60.800 61.300 0.277 0.000 1.131 210 I CB 0.824 38.921 38.000 0.162 0.000 1.092 210 I HN -0.319 nan 8.210 nan 0.000 0.410 211 V N 1.687 121.808 119.914 0.345 0.000 2.495 211 V HA 0.886 5.006 4.120 -0.001 0.000 0.298 211 V C 0.578 176.554 176.094 -0.198 0.000 1.031 211 V CA -0.193 62.227 62.300 0.201 0.000 0.871 211 V CB 1.055 32.964 31.823 0.144 0.000 0.988 211 V HN 0.430 nan 8.190 nan 0.000 0.432 212 G N 3.410 111.816 108.800 -0.656 0.000 3.166 212 G HA2 0.789 4.749 3.960 -0.001 0.000 0.267 212 G HA3 0.789 4.749 3.960 -0.001 0.000 0.267 212 G C -1.367 173.248 174.900 -0.475 0.000 1.256 212 G CA -0.762 43.558 45.100 -1.300 0.000 0.859 212 G HN 0.525 nan 8.290 nan 0.000 0.590 213 L N -0.477 120.533 121.223 -0.356 0.000 2.303 213 L HA 0.557 4.897 4.340 -0.001 0.000 0.266 213 L C -0.713 176.184 176.870 0.046 0.000 1.011 213 L CA -0.901 53.899 54.840 -0.067 0.000 0.818 213 L CB 2.334 44.380 42.059 -0.022 0.000 1.326 213 L HN 0.584 nan 8.230 nan 0.000 0.435 214 N N 1.124 119.880 118.700 0.093 0.000 2.711 214 N HA 0.301 5.040 4.740 -0.001 0.000 0.263 214 N C -2.763 172.823 175.510 0.127 0.000 1.667 214 N CA -1.299 51.836 53.050 0.142 0.000 0.785 214 N CB 1.002 39.578 38.487 0.148 0.000 1.231 214 N HN 0.098 nan 8.380 nan 0.000 0.503 215 P HA 0.117 nan 4.420 nan 0.000 0.270 215 P C -0.773 176.667 177.300 0.234 0.000 1.223 215 P CA 0.225 63.455 63.100 0.216 0.000 0.785 215 P CB 0.772 32.593 31.700 0.203 0.000 0.923 216 E N -0.516 119.795 120.200 0.185 0.000 2.275 216 E HA 0.243 4.592 4.350 -0.001 0.000 0.270 216 E C 0.435 176.685 176.600 -0.584 0.000 0.882 216 E CA -0.468 55.783 56.400 -0.249 0.000 0.758 216 E CB 1.106 30.375 29.700 -0.719 0.000 1.195 216 E HN 0.237 nan 8.360 nan 0.000 0.419 217 T N 2.384 116.251 114.554 -1.145 0.000 2.580 217 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 217 T C 1.589 175.978 174.700 -0.519 0.000 1.063 217 T CA 1.617 62.885 62.100 -1.387 0.000 1.170 217 T CB -0.470 67.943 68.868 -0.758 0.000 0.863 217 T HN 0.710 nan 8.240 nan 0.000 0.418 218 G N 0.381 109.003 108.800 -0.297 0.000 2.432 218 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 218 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 218 G C 1.270 176.198 174.900 0.048 0.000 1.135 218 G CA 0.771 45.811 45.100 -0.100 0.000 0.767 218 G HN 0.653 nan 8.290 nan 0.000 0.550 219 H N -0.069 118.938 119.070 -0.105 0.000 2.326 219 H HA -0.018 4.537 4.556 -0.001 0.000 0.301 219 H C 2.553 177.894 175.328 0.022 0.000 1.081 219 H CA 0.910 56.943 56.048 -0.025 0.000 1.334 219 H CB 0.319 30.089 29.762 0.014 0.000 1.385 219 H HN 0.232 nan 8.280 nan 0.000 0.504 220 E N 1.057 121.376 120.200 0.199 0.000 2.106 220 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 220 E C 2.103 178.774 176.600 0.118 0.000 0.984 220 E CA 0.777 57.296 56.400 0.198 0.000 0.806 220 E CB -0.160 29.750 29.700 0.349 0.000 0.750 220 E HN 0.610 nan 8.360 nan 0.000 0.458 221 Q N -0.286 119.555 119.800 0.068 0.000 2.291 221 Q HA 0.040 4.379 4.340 -0.001 0.000 0.205 221 Q C 2.041 178.047 176.000 0.009 0.000 0.970 221 Q CA 0.721 56.539 55.803 0.026 0.000 0.876 221 Q CB -0.092 28.637 28.738 -0.015 0.000 0.935 221 Q HN 0.270 nan 8.270 nan 0.000 0.455 222 M N -0.585 119.022 119.600 0.011 0.000 2.476 222 M HA -0.043 4.437 4.480 -0.001 0.000 0.262 222 M C 1.656 177.958 176.300 0.003 0.000 1.079 222 M CA 0.811 56.107 55.300 -0.007 0.000 1.104 222 M CB 0.224 32.813 32.600 -0.018 0.000 1.409 222 M HN 0.134 nan 8.290 nan 0.000 0.467 223 A N -0.596 122.239 122.820 0.023 0.000 2.308 223 A HA 0.466 4.785 4.320 -0.001 0.000 0.217 223 A C 1.591 179.192 177.584 0.029 0.000 1.216 223 A CA 0.548 52.602 52.037 0.027 0.000 0.864 223 A CB -0.456 18.572 19.000 0.046 0.000 0.902 223 A HN 0.571 nan 8.150 nan 0.000 0.499 224 G N -0.759 108.055 108.800 0.023 0.000 2.155 224 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.257 224 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.257 224 G C 0.179 175.091 174.900 0.021 0.000 0.983 224 G CA 0.609 45.718 45.100 0.015 0.000 0.676 224 G HN 0.461 nan 8.290 nan 0.000 0.528 225 L N -0.159 121.091 121.223 0.044 0.000 2.454 225 L HA 0.408 4.748 4.340 -0.001 0.000 0.256 225 L C 0.849 177.747 176.870 0.046 0.000 1.136 225 L CA -1.019 53.851 54.840 0.051 0.000 0.804 225 L CB 0.552 42.663 42.059 0.087 0.000 1.181 225 L HN 0.139 nan 8.230 nan 0.000 0.469 226 N N 0.513 119.217 118.700 0.007 0.000 2.420 226 N HA 0.010 4.750 4.740 -0.001 0.000 0.249 226 N C 0.503 176.063 175.510 0.084 0.000 1.033 226 N CA -0.070 52.952 53.050 -0.047 0.000 0.944 226 N CB 0.763 39.036 38.487 -0.356 0.000 1.113 226 N HN 0.509 nan 8.380 nan 0.000 0.502 227 F N 3.800 123.748 119.950 -0.003 0.000 2.095 227 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 227 F C 2.065 177.903 175.800 0.063 0.000 1.104 227 F CA 1.607 59.630 58.000 0.040 0.000 1.232 227 F CB -0.471 38.559 39.000 0.050 0.000 0.987 227 F HN 0.451 nan 8.300 nan 0.000 0.475 228 T N -0.947 113.634 114.554 0.044 0.000 2.720 228 T HA -0.262 4.088 4.350 -0.001 0.000 0.268 228 T C 1.816 176.547 174.700 0.052 0.000 1.037 228 T CA 2.010 64.111 62.100 0.001 0.000 1.144 228 T CB -0.792 68.146 68.868 0.115 0.000 0.864 228 T HN 0.512 nan 8.240 nan 0.000 0.444 229 H N 0.052 119.084 119.070 -0.063 0.000 2.387 229 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 229 H C 2.689 177.973 175.328 -0.074 0.000 1.090 229 H CA 0.621 56.633 56.048 -0.060 0.000 1.332 229 H CB -0.266 29.463 29.762 -0.055 0.000 1.386 229 H HN 0.433 nan 8.280 nan 0.000 0.516 230 G N 1.683 110.499 108.800 0.026 0.000 2.433 230 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 230 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 230 G C 1.766 176.600 174.900 -0.111 0.000 1.186 230 G CA 1.124 46.203 45.100 -0.036 0.000 0.779 230 G HN 0.506 nan 8.290 nan 0.000 0.543 231 I N -0.747 119.644 120.570 -0.298 0.000 2.361 231 I HA 0.080 4.250 4.170 -0.001 0.000 0.251 231 I C 2.819 178.905 176.117 -0.051 0.000 1.133 231 I CA 1.318 62.456 61.300 -0.270 0.000 1.413 231 I CB -0.447 37.255 38.000 -0.497 0.000 1.073 231 I HN 0.152 nan 8.210 nan 0.000 0.424 232 A N 1.036 123.864 122.820 0.012 0.000 1.902 232 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 232 A C 2.478 180.188 177.584 0.211 0.000 1.181 232 A CA 2.109 54.273 52.037 0.212 0.000 0.623 232 A CB -0.835 18.278 19.000 0.188 0.000 0.818 232 A HN 0.656 nan 8.150 nan 0.000 0.443 233 Q N -0.871 118.984 119.800 0.092 0.000 2.167 233 Q HA -0.047 4.293 4.340 -0.001 0.000 0.202 233 Q C 2.134 178.266 176.000 0.221 0.000 0.970 233 Q CA 1.206 57.085 55.803 0.128 0.000 0.855 233 Q CB -0.276 28.491 28.738 0.048 0.000 0.911 233 Q HN 0.630 nan 8.270 nan 0.000 0.438 234 A N 0.501 123.400 122.820 0.132 0.000 1.929 234 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 234 A C 1.974 179.649 177.584 0.151 0.000 1.176 234 A CA 0.732 52.831 52.037 0.104 0.000 0.628 234 A CB -0.504 18.514 19.000 0.030 0.000 0.816 234 A HN 0.427 nan 8.150 nan 0.000 0.444 235 L N -2.436 118.908 121.223 0.203 0.000 2.027 235 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 235 L C 2.521 179.569 176.870 0.298 0.000 1.074 235 L CA 1.622 56.625 54.840 0.271 0.000 0.745 235 L CB -0.460 41.819 42.059 0.368 0.000 0.898 235 L HN 0.763 nan 8.230 nan 0.000 0.433 236 W N 0.834 122.196 121.300 0.102 0.000 2.338 236 W HA -0.243 4.417 4.660 -0.001 0.000 0.304 236 W C 2.271 178.794 176.519 0.007 0.000 1.212 236 W CA 1.761 59.102 57.345 -0.007 0.000 1.264 236 W CB -0.092 29.315 29.460 -0.088 0.000 1.142 236 W HN 0.098 nan 8.180 nan 0.000 0.512 237 A N -0.226 122.643 122.820 0.081 0.000 2.238 237 A HA 0.058 4.378 4.320 -0.001 0.000 0.208 237 A C 0.729 178.290 177.584 -0.040 0.000 1.177 237 A CA 0.920 52.904 52.037 -0.088 0.000 0.804 237 A CB -0.582 18.444 19.000 0.043 0.000 0.823 237 A HN 0.408 nan 8.150 nan 0.000 0.482 238 E N -1.127 119.098 120.200 0.041 0.000 2.340 238 E HA -0.167 4.182 4.350 -0.001 0.000 0.240 238 E C -0.273 176.439 176.600 0.188 0.000 1.154 238 E CA 0.495 56.962 56.400 0.111 0.000 0.717 238 E CB -0.748 28.988 29.700 0.059 0.000 1.250 238 E HN 0.390 nan 8.360 nan 0.000 0.386 239 K N 0.171 120.649 120.400 0.130 0.000 2.506 239 K HA 0.149 4.469 4.320 -0.001 0.000 0.204 239 K C -0.019 176.559 176.600 -0.037 0.000 1.045 239 K CA -0.381 55.883 56.287 -0.038 0.000 1.074 239 K CB 0.501 32.922 32.500 -0.131 0.000 0.842 239 K HN 0.084 nan 8.250 nan 0.000 0.514 240 L N 2.214 123.564 121.223 0.212 0.000 2.399 240 L HA 0.223 4.563 4.340 -0.001 0.000 0.257 240 L C 0.371 177.552 176.870 0.519 0.000 1.236 240 L CA 0.041 55.018 54.840 0.228 0.000 1.144 240 L CB -0.529 41.623 42.059 0.154 0.000 1.379 240 L HN -0.081 nan 8.230 nan 0.000 0.414 241 F N 1.552 121.616 119.950 0.190 0.000 2.293 241 F HA 0.100 4.626 4.527 -0.001 0.000 0.297 241 F C 1.428 177.439 175.800 0.351 0.000 1.089 241 F CA 0.376 58.513 58.000 0.228 0.000 1.377 241 F CB -0.517 38.584 39.000 0.168 0.000 1.051 241 F HN 0.505 nan 8.300 nan 0.000 0.511 242 H N -2.065 117.221 119.070 0.359 0.000 2.933 242 H HA 0.526 5.081 4.556 -0.001 0.000 0.310 242 H C -1.377 173.980 175.328 0.047 0.000 1.351 242 H CA -0.770 55.428 56.048 0.250 0.000 1.137 242 H CB 2.256 32.106 29.762 0.146 0.000 1.853 242 H HN -0.085 nan 8.280 nan 0.000 0.539 243 I N 1.699 122.171 120.570 -0.163 0.000 2.787 243 I HA 0.140 4.309 4.170 -0.001 0.000 0.294 243 I C -1.676 174.419 176.117 -0.036 0.000 1.365 243 I CA -0.551 60.677 61.300 -0.121 0.000 1.029 243 I CB 2.174 39.958 38.000 -0.360 0.000 1.313 243 I HN 0.451 nan 8.210 nan 0.000 0.431 244 D N 7.607 128.029 120.400 0.035 0.000 2.381 244 D HA 0.527 5.167 4.640 -0.001 0.000 0.235 244 D C -0.884 175.328 176.300 -0.147 0.000 1.068 244 D CA 0.095 54.108 54.000 0.021 0.000 0.832 244 D CB 1.877 42.688 40.800 0.017 0.000 1.101 244 D HN 0.302 nan 8.370 nan 0.000 0.515 245 L N 3.489 124.565 121.223 -0.244 0.000 2.307 245 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 245 L C 0.243 177.091 176.870 -0.037 0.000 1.023 245 L CA -0.736 53.934 54.840 -0.283 0.000 0.810 245 L CB 0.960 42.626 42.059 -0.656 0.000 1.231 245 L HN 0.418 nan 8.230 nan 0.000 0.423 246 N N 1.512 120.257 118.700 0.074 0.000 3.387 246 N HA 0.476 5.216 4.740 -0.001 0.000 0.294 246 N C -1.035 174.552 175.510 0.130 0.000 1.519 246 N CA -0.628 52.500 53.050 0.129 0.000 0.875 246 N CB 1.301 39.808 38.487 0.032 0.000 1.657 246 N HN 0.469 nan 8.380 nan 0.000 0.527 247 G N -1.183 107.645 108.800 0.046 0.000 2.452 247 G HA2 0.552 4.511 3.960 -0.001 0.000 0.324 247 G HA3 0.552 4.511 3.960 -0.001 0.000 0.324 247 G C -1.527 173.347 174.900 -0.043 0.000 1.214 247 G CA -0.256 44.844 45.100 -0.001 0.000 0.947 247 G HN 0.667 nan 8.290 nan 0.000 0.478 248 Q N 0.390 120.151 119.800 -0.066 0.000 2.289 248 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 248 Q C -0.579 175.369 176.000 -0.086 0.000 1.038 248 Q CA -0.559 55.186 55.803 -0.098 0.000 0.812 248 Q CB 1.549 30.227 28.738 -0.100 0.000 1.300 248 Q HN 0.507 nan 8.270 nan 0.000 0.427 249 R N 2.753 123.191 120.500 -0.104 0.000 3.301 249 R HA 0.648 4.988 4.340 -0.001 0.000 0.286 249 R C -0.363 175.888 176.300 -0.081 0.000 1.386 249 R CA 0.136 56.189 56.100 -0.079 0.000 1.607 249 R CB 0.646 30.907 30.300 -0.065 0.000 1.305 249 R HN 0.922 nan 8.270 nan 0.000 0.637 250 G N 0.961 109.718 108.800 -0.072 0.000 2.541 250 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 250 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 250 G C -0.486 174.374 174.900 -0.066 0.000 1.286 250 G CA -1.137 43.929 45.100 -0.058 0.000 0.894 250 G HN 0.303 nan 8.290 nan 0.000 0.575 251 I N 2.162 122.708 120.570 -0.040 0.000 2.293 251 I HA 0.344 4.513 4.170 -0.001 0.000 0.299 251 I C 0.899 177.003 176.117 -0.022 0.000 1.153 251 I CA 0.286 61.568 61.300 -0.029 0.000 1.302 251 I CB -0.326 37.667 38.000 -0.012 0.000 1.460 251 I HN 0.758 nan 8.210 nan 0.000 0.552 252 K N 5.073 125.446 120.400 -0.045 0.000 2.315 252 K HA 0.331 4.650 4.320 -0.001 0.000 0.264 252 K C -0.726 175.859 176.600 -0.024 0.000 0.928 252 K CA -0.968 55.318 56.287 -0.003 0.000 0.768 252 K CB 0.628 33.127 32.500 -0.002 0.000 1.477 252 K HN 0.129 nan 8.250 nan 0.000 0.363 253 Y N 0.497 120.799 120.300 0.003 0.000 2.459 253 Y HA 0.164 4.713 4.550 -0.001 0.000 0.349 253 Y C 0.113 176.006 175.900 -0.011 0.000 1.266 253 Y CA -0.513 57.588 58.100 0.002 0.000 1.483 253 Y CB 0.313 38.786 38.460 0.023 0.000 1.362 253 Y HN 0.615 nan 8.280 nan 0.000 0.628 254 E N 2.460 122.650 120.200 -0.016 0.000 2.159 254 E HA -0.030 4.319 4.350 -0.001 0.000 0.272 254 E C 0.199 176.709 176.600 -0.150 0.000 1.138 254 E CA -0.021 56.311 56.400 -0.113 0.000 0.915 254 E CB 0.453 30.127 29.700 -0.043 0.000 1.028 254 E HN 0.892 nan 8.360 nan 0.000 0.423 255 Q N 3.308 122.901 119.800 -0.346 0.000 2.096 255 Q HA -0.104 4.235 4.340 -0.001 0.000 0.197 255 Q C -0.230 175.699 176.000 -0.118 0.000 0.964 255 Q CA 0.592 56.245 55.803 -0.249 0.000 0.838 255 Q CB 0.112 28.666 28.738 -0.307 0.000 0.906 255 Q HN 0.655 nan 8.270 nan 0.000 0.444 256 E N 0.741 120.874 120.200 -0.111 0.000 2.252 256 E HA -0.203 4.147 4.350 -0.001 0.000 0.218 256 E C -0.905 175.698 176.600 0.005 0.000 1.253 256 E CA -0.196 56.163 56.400 -0.069 0.000 0.705 256 E CB -1.495 28.124 29.700 -0.135 0.000 1.172 256 E HN 0.305 nan 8.360 nan 0.000 0.369 257 L N -0.452 120.783 121.223 0.020 0.000 2.479 257 L HA 0.277 4.617 4.340 -0.001 0.000 0.248 257 L C 1.139 178.040 176.870 0.051 0.000 1.205 257 L CA -0.787 54.094 54.840 0.067 0.000 0.817 257 L CB 0.323 42.417 42.059 0.058 0.000 1.162 257 L HN -0.087 nan 8.230 nan 0.000 0.486 258 V N 0.885 120.744 119.914 -0.091 0.000 2.763 258 V HA -0.140 3.979 4.120 -0.001 0.000 0.306 258 V C 0.207 176.150 176.094 -0.253 0.000 1.059 258 V CA 0.016 62.061 62.300 -0.425 0.000 1.138 258 V CB 0.302 31.578 31.823 -0.911 0.000 0.940 258 V HN 0.365 nan 8.190 nan 0.000 0.489 259 F N 4.280 124.036 119.950 -0.323 0.000 2.602 259 F HA 0.454 4.981 4.527 -0.001 0.000 0.385 259 F C 1.231 176.982 175.800 -0.083 0.000 1.063 259 F CA 0.872 58.804 58.000 -0.113 0.000 1.233 259 F CB 0.116 39.152 39.000 0.059 0.000 1.067 259 F HN 0.789 nan 8.300 nan 0.000 0.564 260 G N 4.407 112.807 108.800 -0.666 0.000 2.194 260 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.236 260 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.236 260 G C 0.968 175.824 174.900 -0.073 0.000 0.987 260 G CA 0.296 45.101 45.100 -0.492 0.000 0.635 260 G HN 0.819 nan 8.290 nan 0.000 0.520 261 H N 0.526 119.472 119.070 -0.207 0.000 2.539 261 H HA 0.323 4.879 4.556 -0.001 0.000 0.269 261 H C 2.062 177.326 175.328 -0.108 0.000 0.980 261 H CA 0.290 56.260 56.048 -0.129 0.000 1.152 261 H CB 0.612 30.319 29.762 -0.091 0.000 1.407 261 H HN 0.494 nan 8.280 nan 0.000 0.564 262 G N 0.089 108.879 108.800 -0.016 0.000 3.198 262 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.203 262 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.203 262 G C -0.277 174.585 174.900 -0.062 0.000 1.950 262 G CA -0.242 44.832 45.100 -0.044 0.000 0.798 262 G HN 0.113 nan 8.290 nan 0.000 0.720 263 D N 0.999 121.364 120.400 -0.059 0.000 2.374 263 D HA 0.153 4.793 4.640 -0.001 0.000 0.240 263 D C 1.368 177.635 176.300 -0.056 0.000 1.229 263 D CA -0.473 53.502 54.000 -0.043 0.000 0.895 263 D CB 1.283 42.073 40.800 -0.015 0.000 1.046 263 D HN 0.008 nan 8.370 nan 0.000 0.498 264 L N 3.994 125.177 121.223 -0.068 0.000 1.994 264 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 264 L C 2.130 178.988 176.870 -0.020 0.000 1.071 264 L CA 1.899 56.688 54.840 -0.084 0.000 0.745 264 L CB -0.828 41.173 42.059 -0.097 0.000 0.892 264 L HN 0.377 nan 8.230 nan 0.000 0.431 265 T N -1.685 112.883 114.554 0.023 0.000 2.788 265 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 265 T C 2.096 176.978 174.700 0.303 0.000 1.044 265 T CA 1.487 63.667 62.100 0.134 0.000 1.139 265 T CB -0.392 68.553 68.868 0.127 0.000 0.867 265 T HN 0.420 nan 8.240 nan 0.000 0.454 266 S N 0.930 116.745 115.700 0.191 0.000 2.356 266 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 266 S C 2.441 177.184 174.600 0.239 0.000 1.032 266 S CA 1.239 59.570 58.200 0.218 0.000 1.005 266 S CB -0.581 62.696 63.200 0.128 0.000 0.867 266 S HN 0.526 nan 8.310 nan 0.000 0.449 267 A N 0.854 123.743 122.820 0.116 0.000 1.883 267 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 267 A C 1.983 179.628 177.584 0.101 0.000 1.186 267 A CA 1.842 53.902 52.037 0.038 0.000 0.624 267 A CB -1.202 17.539 19.000 -0.433 0.000 0.822 267 A HN 0.692 nan 8.150 nan 0.000 0.444 268 F N -0.338 119.556 119.950 -0.093 0.000 2.095 268 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 268 F C 1.835 177.513 175.800 -0.203 0.000 1.104 268 F CA 1.875 59.753 58.000 -0.203 0.000 1.232 268 F CB -0.479 38.318 39.000 -0.338 0.000 0.987 268 F HN 0.196 nan 8.300 nan 0.000 0.475 269 F N 0.186 120.103 119.950 -0.056 0.000 2.325 269 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 269 F C 2.501 178.251 175.800 -0.082 0.000 1.090 269 F CA 1.577 59.502 58.000 -0.126 0.000 1.392 269 F CB -1.180 37.843 39.000 0.039 0.000 1.053 269 F HN -0.090 nan 8.300 nan 0.000 0.521 270 T N -0.527 114.132 114.554 0.176 0.000 2.737 270 T HA -0.119 4.231 4.350 -0.001 0.000 0.265 270 T C 2.275 177.005 174.700 0.051 0.000 1.038 270 T CA 1.413 63.614 62.100 0.169 0.000 1.144 270 T CB -0.457 68.632 68.868 0.370 0.000 0.866 270 T HN -0.003 nan 8.240 nan 0.000 0.434 271 V N 1.819 121.725 119.914 -0.013 0.000 2.407 271 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 271 V C 2.313 178.290 176.094 -0.195 0.000 1.055 271 V CA 2.013 64.214 62.300 -0.165 0.000 1.049 271 V CB -0.687 30.916 31.823 -0.367 0.000 0.662 271 V HN 0.540 nan 8.190 nan 0.000 0.455 272 D N 0.011 120.229 120.400 -0.304 0.000 2.116 272 D HA -0.228 4.412 4.640 -0.001 0.000 0.193 272 D C 1.973 178.194 176.300 -0.132 0.000 0.998 272 D CA 1.604 55.438 54.000 -0.276 0.000 0.836 272 D CB -0.136 40.441 40.800 -0.373 0.000 0.951 272 D HN 0.289 nan 8.370 nan 0.000 0.449 273 L N 0.192 121.352 121.223 -0.105 0.000 2.027 273 L HA -0.006 4.334 4.340 -0.001 0.000 0.206 273 L C 2.110 178.883 176.870 -0.162 0.000 1.074 273 L CA 1.487 56.224 54.840 -0.171 0.000 0.745 273 L CB -0.719 41.240 42.059 -0.167 0.000 0.898 273 L HN 0.235 nan 8.230 nan 0.000 0.433 274 L N -0.715 120.468 121.223 -0.066 0.000 2.046 274 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 274 L C 2.607 179.502 176.870 0.043 0.000 1.077 274 L CA 1.184 56.043 54.840 0.031 0.000 0.747 274 L CB -0.623 41.520 42.059 0.139 0.000 0.896 274 L HN 0.319 nan 8.230 nan 0.000 0.432 275 E N -0.323 119.885 120.200 0.012 0.000 2.075 275 E HA -0.050 4.299 4.350 -0.001 0.000 0.190 275 E C 1.815 178.404 176.600 -0.019 0.000 0.969 275 E CA 0.714 57.123 56.400 0.015 0.000 0.815 275 E CB -0.223 29.485 29.700 0.013 0.000 0.776 275 E HN 0.448 nan 8.360 nan 0.000 0.457 276 N N 0.325 118.994 118.700 -0.051 0.000 2.424 276 N HA 0.028 4.768 4.740 -0.001 0.000 0.178 276 N C 1.163 176.636 175.510 -0.061 0.000 1.060 276 N CA 0.941 53.964 53.050 -0.044 0.000 0.901 276 N CB 0.745 39.207 38.487 -0.042 0.000 0.979 276 N HN 0.185 nan 8.380 nan 0.000 0.451 277 G N 0.892 109.606 108.800 -0.143 0.000 2.562 277 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.250 277 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.250 277 G C -0.729 173.983 174.900 -0.313 0.000 1.269 277 G CA -0.425 44.517 45.100 -0.262 0.000 0.919 277 G HN 0.147 nan 8.290 nan 0.000 0.574 278 F N 1.532 121.520 119.950 0.063 0.000 2.394 278 F HA 0.514 5.041 4.527 -0.001 0.000 0.340 278 F C -0.580 175.262 175.800 0.070 0.000 1.105 278 F CA -1.475 56.560 58.000 0.058 0.000 1.124 278 F CB 1.414 40.451 39.000 0.061 0.000 1.145 278 F HN 0.168 nan 8.300 nan 0.000 0.505 279 P HA -0.195 nan 4.420 nan 0.000 0.216 279 P C 0.678 178.161 177.300 0.306 0.000 1.154 279 P CA 1.491 64.719 63.100 0.214 0.000 0.865 279 P CB 0.199 31.927 31.700 0.047 0.000 0.789 280 N N -0.626 118.231 118.700 0.261 0.000 2.313 280 N HA 0.162 4.901 4.740 -0.001 0.000 0.207 280 N C 0.896 176.515 175.510 0.182 0.000 1.141 280 N CA 0.884 54.080 53.050 0.243 0.000 0.830 280 N CB 0.291 38.891 38.487 0.188 0.000 1.008 280 N HN 0.148 nan 8.380 nan 0.000 0.481 281 G N -0.471 108.453 108.800 0.206 0.000 2.710 281 G HA2 0.231 4.190 3.960 -0.001 0.000 0.668 281 G HA3 0.231 4.190 3.960 -0.001 0.000 0.668 281 G C -0.133 174.905 174.900 0.230 0.000 1.320 281 G CA -0.489 44.719 45.100 0.181 0.000 0.860 281 G HN 0.625 nan 8.290 nan 0.000 0.538 282 G N -0.985 107.938 108.800 0.206 0.000 2.331 282 G HA2 0.562 4.522 3.960 -0.001 0.000 0.402 282 G HA3 0.562 4.522 3.960 -0.001 0.000 0.402 282 G C -2.452 172.605 174.900 0.261 0.000 1.275 282 G CA 0.511 45.756 45.100 0.241 0.000 1.003 282 G HN 1.624 nan 8.290 nan 0.000 0.500 283 P HA 0.533 nan 4.420 nan 0.000 0.274 283 P C -0.847 176.580 177.300 0.211 0.000 1.246 283 P CA -0.008 63.222 63.100 0.216 0.000 0.795 283 P CB 1.125 32.945 31.700 0.200 0.000 1.006 284 K N 0.164 120.638 120.400 0.122 0.000 2.435 284 K HA 0.299 4.619 4.320 -0.001 0.000 0.251 284 K C -1.049 175.615 176.600 0.106 0.000 0.954 284 K CA -0.808 55.524 56.287 0.075 0.000 0.820 284 K CB 1.696 34.214 32.500 0.031 0.000 1.292 284 K HN 0.375 nan 8.250 nan 0.000 0.436 285 Y N 1.789 122.076 120.300 -0.021 0.000 2.393 285 Y HA 0.025 4.574 4.550 -0.001 0.000 0.338 285 Y C 1.009 176.884 175.900 -0.042 0.000 1.029 285 Y CA 0.343 58.432 58.100 -0.019 0.000 1.239 285 Y CB 0.771 39.214 38.460 -0.029 0.000 1.170 285 Y HN 0.756 nan 8.280 nan 0.000 0.515 286 T N 1.292 115.495 114.554 -0.586 0.000 3.014 286 T HA 0.298 4.648 4.350 -0.001 0.000 0.250 286 T C 1.106 175.316 174.700 -0.816 0.000 1.060 286 T CA 0.247 62.020 62.100 -0.545 0.000 1.040 286 T CB -0.405 68.277 68.868 -0.311 0.000 0.971 286 T HN 0.757 nan 8.240 nan 0.000 0.497 287 G N 2.789 110.767 108.800 -1.369 0.000 2.744 287 G HA2 0.423 4.382 3.960 -0.001 0.000 0.257 287 G HA3 0.423 4.382 3.960 -0.001 0.000 0.257 287 G C -2.617 171.905 174.900 -0.630 0.000 1.244 287 G CA -1.011 43.538 45.100 -0.919 0.000 0.916 287 G HN 0.256 nan 8.290 nan 0.000 0.564 288 P HA 0.291 nan 4.420 nan 0.000 0.275 288 P C -0.450 176.750 177.300 -0.167 0.000 1.228 288 P CA -0.378 62.599 63.100 -0.205 0.000 0.786 288 P CB 0.611 32.273 31.700 -0.063 0.000 0.927 289 R N 1.499 121.860 120.500 -0.231 0.000 2.593 289 R HA 0.182 4.521 4.340 -0.001 0.000 0.282 289 R C 0.152 176.078 176.300 -0.623 0.000 1.300 289 R CA -0.121 55.730 56.100 -0.414 0.000 1.221 289 R CB -1.047 28.939 30.300 -0.522 0.000 1.157 289 R HN 0.512 nan 8.270 nan 0.000 0.555 290 H N 3.189 121.890 119.070 -0.615 0.000 2.620 290 H HA 0.157 4.713 4.556 -0.001 0.000 0.313 290 H C -0.780 174.133 175.328 -0.691 0.000 1.075 290 H CA -0.335 55.399 56.048 -0.525 0.000 1.397 290 H CB 0.513 30.182 29.762 -0.155 0.000 1.446 290 H HN 0.208 nan 8.280 nan 0.000 0.493 291 F N 3.435 122.862 119.950 -0.873 0.000 2.404 291 F HA 0.112 4.639 4.527 -0.001 0.000 0.354 291 F C 0.420 175.833 175.800 -0.645 0.000 1.122 291 F CA -0.790 56.789 58.000 -0.701 0.000 1.080 291 F CB 1.168 39.693 39.000 -0.792 0.000 1.131 291 F HN 0.541 nan 8.300 nan 0.000 0.471 292 D N 3.984 124.294 120.400 -0.149 0.000 2.434 292 D HA 0.214 4.853 4.640 -0.001 0.000 0.275 292 D C -1.033 175.320 176.300 0.088 0.000 1.172 292 D CA -0.219 53.757 54.000 -0.039 0.000 0.916 292 D CB 0.066 40.928 40.800 0.104 0.000 1.041 292 D HN 0.323 nan 8.370 nan 0.000 0.501 293 Y N -0.308 119.921 120.300 -0.118 0.000 2.857 293 Y HA 0.742 5.291 4.550 -0.001 0.000 0.318 293 Y C -1.274 174.543 175.900 -0.137 0.000 1.313 293 Y CA -1.404 56.629 58.100 -0.112 0.000 1.117 293 Y CB 1.079 39.486 38.460 -0.088 0.000 1.344 293 Y HN -0.125 nan 8.280 nan 0.000 0.525 294 K N 1.012 121.048 120.400 -0.607 0.000 2.553 294 K HA 0.413 4.733 4.320 -0.001 0.000 0.250 294 K C -3.155 173.279 176.600 -0.277 0.000 0.953 294 K CA -1.904 54.005 56.287 -0.630 0.000 0.800 294 K CB 2.455 34.457 32.500 -0.831 0.000 1.243 294 K HN 0.356 nan 8.250 nan 0.000 0.435 295 P HA 0.063 nan 4.420 nan 0.000 0.271 295 P C -0.826 176.610 177.300 0.227 0.000 1.233 295 P CA -0.103 63.038 63.100 0.068 0.000 0.764 295 P CB 0.725 32.393 31.700 -0.054 0.000 0.825 296 S N 3.359 119.175 115.700 0.193 0.000 2.593 296 S HA -0.100 4.369 4.470 -0.001 0.000 0.300 296 S C 1.653 176.368 174.600 0.191 0.000 1.267 296 S CA -0.133 58.208 58.200 0.236 0.000 1.065 296 S CB 0.137 63.425 63.200 0.145 0.000 0.807 296 S HN 0.522 nan 8.310 nan 0.000 0.499 297 R N 1.814 122.456 120.500 0.235 0.000 2.355 297 R HA -0.118 4.221 4.340 -0.001 0.000 0.219 297 R C 1.362 177.634 176.300 -0.047 0.000 1.107 297 R CA 1.696 57.776 56.100 -0.034 0.000 1.021 297 R CB -1.160 29.076 30.300 -0.108 0.000 0.852 297 R HN 0.725 nan 8.270 nan 0.000 0.475 298 T N -2.584 111.976 114.554 0.009 0.000 3.023 298 T HA 0.011 4.360 4.350 -0.001 0.000 0.266 298 T C 0.010 174.696 174.700 -0.024 0.000 1.093 298 T CA 0.312 62.409 62.100 -0.005 0.000 1.129 298 T CB -0.038 68.842 68.868 0.019 0.000 0.899 298 T HN 0.160 nan 8.240 nan 0.000 0.491 299 D N 0.934 121.313 120.400 -0.034 0.000 2.229 299 D HA 0.610 5.250 4.640 -0.001 0.000 0.249 299 D C 0.684 176.915 176.300 -0.115 0.000 1.027 299 D CA -0.243 53.726 54.000 -0.052 0.000 0.923 299 D CB 1.178 41.959 40.800 -0.033 0.000 1.174 299 D HN 0.294 nan 8.370 nan 0.000 0.443 300 G N -0.438 108.308 108.800 -0.089 0.000 2.510 300 G HA2 0.074 4.033 3.960 -0.001 0.000 0.280 300 G HA3 0.074 4.033 3.960 -0.001 0.000 0.280 300 G C 0.192 174.985 174.900 -0.179 0.000 1.386 300 G CA -0.180 44.855 45.100 -0.108 0.000 1.047 300 G HN 0.480 nan 8.290 nan 0.000 0.527 301 Y N -0.347 119.925 120.300 -0.046 0.000 2.256 301 Y HA -0.112 4.437 4.550 -0.001 0.000 0.288 301 Y C 2.714 178.585 175.900 -0.048 0.000 1.155 301 Y CA 1.817 59.863 58.100 -0.091 0.000 1.203 301 Y CB 0.151 38.641 38.460 0.050 0.000 0.980 301 Y HN 0.342 nan 8.280 nan 0.000 0.530 302 D N -1.039 119.478 120.400 0.195 0.000 2.117 302 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 302 D C 2.409 178.773 176.300 0.107 0.000 0.987 302 D CA 1.456 55.587 54.000 0.218 0.000 0.829 302 D CB -0.740 40.151 40.800 0.153 0.000 0.961 302 D HN 0.421 nan 8.370 nan 0.000 0.460 303 G N 0.653 109.459 108.800 0.011 0.000 2.422 303 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 303 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 303 G C 1.883 176.736 174.900 -0.079 0.000 1.146 303 G CA 0.750 45.838 45.100 -0.019 0.000 0.769 303 G HN 0.224 nan 8.290 nan 0.000 0.547 304 V N -0.103 119.663 119.914 -0.246 0.000 2.255 304 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 304 V C 2.464 178.338 176.094 -0.366 0.000 1.051 304 V CA 2.011 64.051 62.300 -0.434 0.000 1.018 304 V CB -0.764 30.552 31.823 -0.846 0.000 0.641 304 V HN 0.647 nan 8.190 nan 0.000 0.445 305 W N -0.126 121.212 121.300 0.063 0.000 2.425 305 W HA -0.094 4.565 4.660 -0.001 0.000 0.277 305 W C 2.285 178.799 176.519 -0.009 0.000 1.231 305 W CA 0.590 57.948 57.345 0.022 0.000 1.248 305 W CB -0.375 29.106 29.460 0.036 0.000 1.117 305 W HN 0.246 nan 8.180 nan 0.000 0.568 306 D N -0.049 120.443 120.400 0.154 0.000 2.117 306 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 306 D C 2.323 178.634 176.300 0.018 0.000 0.982 306 D CA 2.030 56.080 54.000 0.083 0.000 0.828 306 D CB -0.713 40.127 40.800 0.066 0.000 0.967 306 D HN 0.143 nan 8.370 nan 0.000 0.464 307 S N 0.703 116.410 115.700 0.012 0.000 2.402 307 S HA -0.059 4.411 4.470 -0.001 0.000 0.229 307 S C 2.179 176.689 174.600 -0.150 0.000 1.021 307 S CA 1.114 59.292 58.200 -0.037 0.000 0.974 307 S CB -0.241 63.057 63.200 0.164 0.000 0.800 307 S HN 0.219 nan 8.310 nan 0.000 0.484 308 A N 2.498 125.301 122.820 -0.029 0.000 1.877 308 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 308 A C 2.274 179.770 177.584 -0.148 0.000 1.186 308 A CA 1.557 53.516 52.037 -0.129 0.000 0.620 308 A CB -0.584 18.298 19.000 -0.196 0.000 0.822 308 A HN 0.588 nan 8.150 nan 0.000 0.443 309 K N -0.283 120.070 120.400 -0.078 0.000 2.026 309 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 309 K C 2.356 178.871 176.600 -0.141 0.000 1.048 309 K CA 1.092 57.340 56.287 -0.066 0.000 0.929 309 K CB -0.397 32.100 32.500 -0.005 0.000 0.713 309 K HN 0.422 nan 8.250 nan 0.000 0.439 310 A N 2.374 125.094 122.820 -0.167 0.000 1.917 310 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 310 A C 1.910 179.282 177.584 -0.353 0.000 1.182 310 A CA 1.874 53.784 52.037 -0.212 0.000 0.633 310 A CB -0.673 18.190 19.000 -0.228 0.000 0.819 310 A HN 0.298 nan 8.150 nan 0.000 0.448 311 N N -0.457 117.894 118.700 -0.582 0.000 2.069 311 N HA -0.161 4.578 4.740 -0.001 0.000 0.191 311 N C 1.864 176.850 175.510 -0.874 0.000 1.031 311 N CA 1.982 54.460 53.050 -0.954 0.000 0.852 311 N CB -0.353 37.099 38.487 -1.725 0.000 1.018 311 N HN 0.589 nan 8.380 nan 0.000 0.423 312 M N 0.328 119.478 119.600 -0.749 0.000 2.175 312 M HA -0.060 4.420 4.480 -0.001 0.000 0.264 312 M C 2.253 178.429 176.300 -0.206 0.000 1.063 312 M CA 0.992 55.889 55.300 -0.673 0.000 1.119 312 M CB -0.165 32.152 32.600 -0.471 0.000 1.377 312 M HN -0.002 nan 8.290 nan 0.000 0.415 313 S N 0.376 116.006 115.700 -0.117 0.000 2.356 313 S HA -0.084 4.385 4.470 -0.001 0.000 0.223 313 S C 1.939 176.566 174.600 0.044 0.000 1.032 313 S CA 1.159 59.359 58.200 -0.000 0.000 1.005 313 S CB -0.156 63.038 63.200 -0.011 0.000 0.867 313 S HN 0.353 nan 8.310 nan 0.000 0.449 314 M N 0.190 119.793 119.600 0.005 0.000 2.082 314 M HA -0.132 4.348 4.480 -0.001 0.000 0.258 314 M C 1.994 178.395 176.300 0.168 0.000 1.069 314 M CA 1.625 56.951 55.300 0.044 0.000 1.102 314 M CB -1.373 31.213 32.600 -0.024 0.000 1.336 314 M HN 0.376 nan 8.290 nan 0.000 0.404 315 Y N 0.932 121.351 120.300 0.199 0.000 2.145 315 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 315 Y C 2.266 178.327 175.900 0.268 0.000 1.145 315 Y CA 1.741 60.052 58.100 0.352 0.000 1.148 315 Y CB -0.439 38.262 38.460 0.401 0.000 0.981 315 Y HN 0.116 nan 8.280 nan 0.000 0.507 316 L N -0.763 120.736 121.223 0.460 0.000 2.131 316 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 316 L C 2.368 179.352 176.870 0.190 0.000 1.092 316 L CA 1.067 56.117 54.840 0.350 0.000 0.759 316 L CB -0.598 41.643 42.059 0.303 0.000 0.903 316 L HN 0.295 nan 8.230 nan 0.000 0.435 317 L N -0.699 120.607 121.223 0.139 0.000 2.044 317 L HA -0.192 4.147 4.340 -0.001 0.000 0.205 317 L C 2.484 179.403 176.870 0.082 0.000 1.075 317 L CA 1.095 55.989 54.840 0.090 0.000 0.747 317 L CB -0.351 41.744 42.059 0.060 0.000 0.903 317 L HN 0.244 nan 8.230 nan 0.000 0.435 318 L N -0.131 121.131 121.223 0.064 0.000 2.083 318 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 318 L C 2.675 179.553 176.870 0.012 0.000 1.083 318 L CA 1.243 56.121 54.840 0.063 0.000 0.752 318 L CB -0.504 41.549 42.059 -0.011 0.000 0.899 318 L HN 0.276 nan 8.230 nan 0.000 0.433 319 K N 0.577 120.964 120.400 -0.023 0.000 2.026 319 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 319 K C 1.935 178.559 176.600 0.040 0.000 1.048 319 K CA 1.608 57.886 56.287 -0.014 0.000 0.929 319 K CB -0.004 32.556 32.500 0.101 0.000 0.713 319 K HN 0.319 nan 8.250 nan 0.000 0.439 320 E N 0.147 120.394 120.200 0.079 0.000 2.058 320 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 320 E C 2.232 178.892 176.600 0.099 0.000 0.997 320 E CA 1.433 57.883 56.400 0.083 0.000 0.801 320 E CB -0.046 29.706 29.700 0.087 0.000 0.746 320 E HN 0.290 nan 8.360 nan 0.000 0.450 321 R N 0.309 120.893 120.500 0.141 0.000 2.120 321 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 321 R C 2.288 178.773 176.300 0.308 0.000 1.123 321 R CA 1.057 57.295 56.100 0.229 0.000 0.975 321 R CB -0.207 30.240 30.300 0.245 0.000 0.866 321 R HN 0.115 nan 8.270 nan 0.000 0.446 322 A N 0.961 123.872 122.820 0.151 0.000 1.898 322 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 322 A C 2.098 179.710 177.584 0.046 0.000 1.181 322 A CA 1.006 53.007 52.037 -0.061 0.000 0.620 322 A CB -0.405 18.396 19.000 -0.333 0.000 0.819 322 A HN 0.156 nan 8.150 nan 0.000 0.442 323 L N -0.811 120.425 121.223 0.022 0.000 2.027 323 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 323 L C 3.092 179.957 176.870 -0.009 0.000 1.074 323 L CA 1.083 55.926 54.840 0.006 0.000 0.745 323 L CB -0.677 41.392 42.059 0.016 0.000 0.898 323 L HN 0.416 nan 8.230 nan 0.000 0.433 324 A N 0.084 122.905 122.820 0.003 0.000 1.933 324 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 324 A C 2.177 179.596 177.584 -0.276 0.000 1.175 324 A CA 1.433 53.440 52.037 -0.051 0.000 0.628 324 A CB -0.794 18.229 19.000 0.038 0.000 0.814 324 A HN 0.398 nan 8.150 nan 0.000 0.444 325 F N 1.101 120.753 119.950 -0.496 0.000 2.043 325 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 325 F C 2.276 177.930 175.800 -0.243 0.000 1.121 325 F CA 2.077 59.715 58.000 -0.604 0.000 1.199 325 F CB -0.344 38.602 39.000 -0.089 0.000 0.968 325 F HN 0.090 nan 8.300 nan 0.000 0.478 326 R N 0.588 120.862 120.500 -0.376 0.000 2.148 326 R HA 0.048 4.388 4.340 -0.001 0.000 0.227 326 R C 2.265 178.454 176.300 -0.186 0.000 1.103 326 R CA 1.034 56.905 56.100 -0.383 0.000 0.983 326 R CB -1.535 28.636 30.300 -0.215 0.000 0.874 326 R HN 0.445 nan 8.270 nan 0.000 0.451 327 A N 1.137 123.885 122.820 -0.120 0.000 2.066 327 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 327 A C 0.710 178.282 177.584 -0.019 0.000 1.157 327 A CA 0.121 52.129 52.037 -0.049 0.000 0.670 327 A CB -0.221 18.767 19.000 -0.021 0.000 0.804 327 A HN 0.107 nan 8.150 nan 0.000 0.453 328 D N -0.034 120.353 120.400 -0.023 0.000 2.434 328 D HA 0.124 4.763 4.640 -0.001 0.000 0.252 328 D C -1.660 174.675 176.300 0.059 0.000 1.185 328 D CA -1.696 52.351 54.000 0.078 0.000 0.886 328 D CB 1.080 42.027 40.800 0.244 0.000 1.148 328 D HN 0.024 nan 8.370 nan 0.000 0.483 329 P HA -0.107 nan 4.420 nan 0.000 0.216 329 P C 0.950 178.292 177.300 0.070 0.000 1.150 329 P CA 1.010 64.143 63.100 0.054 0.000 0.837 329 P CB 0.291 32.020 31.700 0.048 0.000 0.786 330 E N -0.729 119.525 120.200 0.091 0.000 2.110 330 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 330 E C 1.865 178.534 176.600 0.116 0.000 0.988 330 E CA 0.934 57.394 56.400 0.100 0.000 0.804 330 E CB -0.428 29.337 29.700 0.108 0.000 0.745 330 E HN 0.063 nan 8.360 nan 0.000 0.458 331 V N 1.330 121.316 119.914 0.121 0.000 2.548 331 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 331 V C 2.268 178.396 176.094 0.056 0.000 1.055 331 V CA 1.326 63.679 62.300 0.088 0.000 1.065 331 V CB -0.290 31.514 31.823 -0.031 0.000 0.681 331 V HN 0.225 nan 8.190 nan 0.000 0.462 332 Q N -0.477 119.364 119.800 0.067 0.000 2.079 332 Q HA -0.169 4.171 4.340 -0.001 0.000 0.200 332 Q C 2.314 178.420 176.000 0.177 0.000 0.974 332 Q CA 1.245 57.128 55.803 0.133 0.000 0.840 332 Q CB -0.356 28.438 28.738 0.093 0.000 0.898 332 Q HN 0.514 nan 8.270 nan 0.000 0.430 333 E N 0.411 120.684 120.200 0.122 0.000 2.107 333 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 333 E C 1.784 178.457 176.600 0.121 0.000 0.982 333 E CA 0.931 57.399 56.400 0.114 0.000 0.809 333 E CB -0.019 29.728 29.700 0.078 0.000 0.756 333 E HN 0.271 nan 8.360 nan 0.000 0.459 334 A N 0.499 123.390 122.820 0.119 0.000 1.933 334 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 334 A C 2.296 179.958 177.584 0.129 0.000 1.175 334 A CA 1.542 53.652 52.037 0.121 0.000 0.628 334 A CB -0.455 18.632 19.000 0.145 0.000 0.814 334 A HN 0.227 nan 8.150 nan 0.000 0.444 335 M N -0.644 119.032 119.600 0.127 0.000 2.175 335 M HA -0.144 4.336 4.480 -0.001 0.000 0.264 335 M C 2.102 178.461 176.300 0.097 0.000 1.063 335 M CA 1.491 56.825 55.300 0.056 0.000 1.119 335 M CB -0.306 32.261 32.600 -0.055 0.000 1.377 335 M HN 0.328 nan 8.290 nan 0.000 0.415 336 K N -0.319 120.233 120.400 0.254 0.000 2.002 336 K HA -0.104 4.216 4.320 -0.001 0.000 0.209 336 K C 1.969 178.667 176.600 0.164 0.000 1.048 336 K CA 1.839 58.305 56.287 0.299 0.000 0.930 336 K CB -0.578 32.068 32.500 0.244 0.000 0.714 336 K HN 0.300 nan 8.250 nan 0.000 0.438 337 T N 1.262 115.881 114.554 0.109 0.000 2.759 337 T HA -0.103 4.247 4.350 -0.001 0.000 0.269 337 T C 1.990 176.707 174.700 0.029 0.000 1.042 337 T CA 1.579 63.707 62.100 0.048 0.000 1.140 337 T CB -0.153 68.731 68.868 0.027 0.000 0.864 337 T HN 0.153 nan 8.240 nan 0.000 0.455 338 S N -0.103 115.643 115.700 0.077 0.000 2.515 338 S HA 0.276 4.745 4.470 -0.001 0.000 0.231 338 S C 1.761 176.520 174.600 0.264 0.000 0.987 338 S CA 0.618 58.885 58.200 0.111 0.000 0.936 338 S CB -0.181 63.162 63.200 0.239 0.000 0.766 338 S HN 0.789 nan 8.310 nan 0.000 0.528 339 G N 0.746 109.660 108.800 0.189 0.000 2.137 339 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.237 339 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.237 339 G C 0.734 175.715 174.900 0.135 0.000 1.002 339 G CA 0.277 45.498 45.100 0.201 0.000 0.702 339 G HN 0.365 nan 8.290 nan 0.000 0.515 340 V N -0.469 119.451 119.914 0.011 0.000 2.332 340 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 340 V C 2.437 178.388 176.094 -0.239 0.000 1.055 340 V CA 2.714 64.903 62.300 -0.185 0.000 1.038 340 V CB -0.609 30.964 31.823 -0.417 0.000 0.651 340 V HN 0.441 nan 8.190 nan 0.000 0.450 341 F N -0.065 119.939 119.950 0.090 0.000 2.416 341 F HA 0.037 4.564 4.527 -0.001 0.000 0.296 341 F C 2.353 178.191 175.800 0.063 0.000 1.099 341 F CA 1.054 59.094 58.000 0.067 0.000 1.427 341 F CB -0.461 38.572 39.000 0.056 0.000 1.079 341 F HN 0.159 nan 8.300 nan 0.000 0.536 342 E N 0.616 120.947 120.200 0.220 0.000 2.150 342 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 342 E C 2.145 178.815 176.600 0.117 0.000 0.985 342 E CA 0.652 57.148 56.400 0.160 0.000 0.814 342 E CB -0.170 29.623 29.700 0.155 0.000 0.752 342 E HN 0.323 nan 8.360 nan 0.000 0.466 343 L N 0.081 121.360 121.223 0.094 0.000 2.265 343 L HA 0.000 4.340 4.340 -0.001 0.000 0.215 343 L C 1.983 178.876 176.870 0.039 0.000 1.117 343 L CA 1.870 56.739 54.840 0.049 0.000 0.782 343 L CB -0.449 41.616 42.059 0.009 0.000 0.914 343 L HN 0.164 nan 8.230 nan 0.000 0.441 344 G N -1.170 107.673 108.800 0.072 0.000 2.848 344 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.208 344 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.208 344 G C 0.418 175.358 174.900 0.067 0.000 1.152 344 G CA -0.172 44.972 45.100 0.073 0.000 0.789 344 G HN 0.449 nan 8.290 nan 0.000 0.531 345 E N 1.259 121.499 120.200 0.067 0.000 2.249 345 E HA 0.321 4.671 4.350 -0.001 0.000 0.280 345 E C 0.143 176.766 176.600 0.037 0.000 1.016 345 E CA -0.401 56.032 56.400 0.055 0.000 0.830 345 E CB 0.966 30.703 29.700 0.062 0.000 1.081 345 E HN 0.190 nan 8.360 nan 0.000 0.395 346 T N 0.407 114.979 114.554 0.030 0.000 2.930 346 T HA 0.007 4.356 4.350 -0.001 0.000 0.306 346 T C 1.167 175.877 174.700 0.015 0.000 1.045 346 T CA -0.508 61.604 62.100 0.020 0.000 1.134 346 T CB 1.126 70.005 68.868 0.017 0.000 0.961 346 T HN 0.320 nan 8.240 nan 0.000 0.545 347 T N 2.445 117.003 114.554 0.006 0.000 2.674 347 T HA 0.016 4.366 4.350 -0.001 0.000 0.265 347 T C 1.010 175.707 174.700 -0.004 0.000 1.039 347 T CA 0.867 62.966 62.100 -0.002 0.000 1.150 347 T CB -0.368 68.491 68.868 -0.015 0.000 0.864 347 T HN 0.459 nan 8.240 nan 0.000 0.427 348 L N 1.594 122.814 121.223 -0.006 0.000 2.436 348 L HA 0.245 4.584 4.340 -0.001 0.000 0.265 348 L C 0.461 177.332 176.870 0.002 0.000 1.168 348 L CA -0.435 54.401 54.840 -0.006 0.000 0.815 348 L CB 0.369 42.422 42.059 -0.009 0.000 1.109 348 L HN 0.212 nan 8.230 nan 0.000 0.462 349 N N 0.026 118.727 118.700 0.003 0.000 2.445 349 N HA 0.361 5.101 4.740 -0.001 0.000 0.264 349 N C -0.307 175.207 175.510 0.006 0.000 1.227 349 N CA -0.605 52.449 53.050 0.007 0.000 0.963 349 N CB 0.750 39.242 38.487 0.009 0.000 1.188 349 N HN 0.719 nan 8.380 nan 0.000 0.491 350 A N 0.579 123.404 122.820 0.008 0.000 2.537 350 A HA 0.351 4.671 4.320 -0.001 0.000 0.260 350 A C 1.343 178.929 177.584 0.004 0.000 1.082 350 A CA 0.585 52.625 52.037 0.006 0.000 0.765 350 A CB -1.257 17.747 19.000 0.007 0.000 1.019 350 A HN 0.928 nan 8.150 nan 0.000 0.507 351 G N 1.575 110.377 108.800 0.002 0.000 2.155 351 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 351 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 351 G C 0.151 175.051 174.900 -0.001 0.000 0.983 351 G CA 0.644 45.744 45.100 0.000 0.000 0.676 351 G HN 1.104 nan 8.290 nan 0.000 0.528 352 E N 0.792 120.991 120.200 -0.001 0.000 2.331 352 E HA 0.574 4.923 4.350 -0.001 0.000 0.272 352 E C 0.900 177.495 176.600 -0.008 0.000 1.036 352 E CA 0.099 56.497 56.400 -0.003 0.000 0.864 352 E CB 0.605 30.303 29.700 -0.003 0.000 1.035 352 E HN 0.483 nan 8.360 nan 0.000 0.408 353 S N 2.543 118.237 115.700 -0.010 0.000 2.747 353 S HA 0.562 5.032 4.470 -0.001 0.000 0.300 353 S C 0.958 175.545 174.600 -0.021 0.000 1.121 353 S CA -0.233 57.958 58.200 -0.014 0.000 0.995 353 S CB 1.526 64.718 63.200 -0.012 0.000 1.113 353 S HN 0.619 nan 8.310 nan 0.000 0.547 354 A N 0.963 123.767 122.820 -0.027 0.000 1.877 354 A HA 0.152 4.472 4.320 -0.001 0.000 0.216 354 A C 2.369 179.928 177.584 -0.041 0.000 1.186 354 A CA 1.969 53.982 52.037 -0.039 0.000 0.620 354 A CB -1.769 17.206 19.000 -0.040 0.000 0.822 354 A HN 1.363 nan 8.150 nan 0.000 0.443 355 A N 0.293 123.095 122.820 -0.030 0.000 1.883 355 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 355 A C 1.764 179.337 177.584 -0.018 0.000 1.186 355 A CA 1.967 53.989 52.037 -0.025 0.000 0.624 355 A CB -0.689 18.301 19.000 -0.016 0.000 0.822 355 A HN 0.503 nan 8.150 nan 0.000 0.444 356 D N -0.236 120.156 120.400 -0.013 0.000 2.092 356 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 356 D C 1.875 178.171 176.300 -0.007 0.000 0.994 356 D CA 1.528 55.524 54.000 -0.005 0.000 0.828 356 D CB -0.714 40.084 40.800 -0.004 0.000 0.963 356 D HN 0.356 nan 8.370 nan 0.000 0.450 357 L N 0.516 121.728 121.223 -0.020 0.000 2.013 357 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 357 L C 2.342 179.191 176.870 -0.035 0.000 1.073 357 L CA 1.668 56.491 54.840 -0.028 0.000 0.753 357 L CB -0.600 41.429 42.059 -0.049 0.000 0.890 357 L HN -0.009 nan 8.230 nan 0.000 0.432 358 M N 0.054 119.619 119.600 -0.058 0.000 2.082 358 M HA -0.231 4.248 4.480 -0.001 0.000 0.258 358 M C 1.305 177.604 176.300 -0.002 0.000 1.069 358 M CA 2.277 57.529 55.300 -0.079 0.000 1.102 358 M CB -0.815 31.737 32.600 -0.080 0.000 1.336 358 M HN 0.628 nan 8.290 nan 0.000 0.404 359 N N -0.401 118.307 118.700 0.014 0.000 2.362 359 N HA -0.021 4.718 4.740 -0.001 0.000 0.204 359 N C -0.597 174.945 175.510 0.054 0.000 1.166 359 N CA 0.133 53.209 53.050 0.042 0.000 0.831 359 N CB -0.239 38.265 38.487 0.028 0.000 1.008 359 N HN 0.091 nan 8.380 nan 0.000 0.472 360 D N -0.354 120.082 120.400 0.059 0.000 2.428 360 D HA 0.150 4.789 4.640 -0.001 0.000 0.221 360 D C 0.765 177.128 176.300 0.105 0.000 1.123 360 D CA -0.284 53.754 54.000 0.065 0.000 0.869 360 D CB 1.121 41.948 40.800 0.046 0.000 1.032 360 D HN 0.068 nan 8.370 nan 0.000 0.506 361 S N 3.121 118.879 115.700 0.097 0.000 2.374 361 S HA -0.244 4.226 4.470 -0.001 0.000 0.227 361 S C 1.993 176.670 174.600 0.128 0.000 1.037 361 S CA 1.605 59.870 58.200 0.108 0.000 1.024 361 S CB -0.161 63.081 63.200 0.071 0.000 0.861 361 S HN 0.603 nan 8.310 nan 0.000 0.456 362 A N 0.135 123.026 122.820 0.117 0.000 2.024 362 A HA -0.015 4.304 4.320 -0.001 0.000 0.220 362 A C 2.266 179.989 177.584 0.232 0.000 1.164 362 A CA 1.977 54.106 52.037 0.153 0.000 0.643 362 A CB -0.649 18.420 19.000 0.115 0.000 0.806 362 A HN 0.566 nan 8.150 nan 0.000 0.451 363 S N -2.884 112.907 115.700 0.152 0.000 2.524 363 S HA 0.292 4.761 4.470 -0.001 0.000 0.216 363 S C 0.906 175.553 174.600 0.078 0.000 0.987 363 S CA 0.664 58.892 58.200 0.047 0.000 0.909 363 S CB -0.052 63.150 63.200 0.003 0.000 0.781 363 S HN 0.654 nan 8.310 nan 0.000 0.521 364 F N 0.678 120.644 119.950 0.026 0.000 1.835 364 F HA 0.482 5.008 4.527 -0.001 0.000 0.231 364 F C 1.916 177.788 175.800 0.118 0.000 1.216 364 F CA 0.416 58.440 58.000 0.040 0.000 1.310 364 F CB -0.691 38.305 39.000 -0.005 0.000 1.827 364 F HN -0.021 nan 8.300 nan 0.000 0.352 365 A N 0.431 123.230 122.820 -0.036 0.000 1.873 365 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 365 A C 2.027 179.562 177.584 -0.082 0.000 1.193 365 A CA 2.051 54.001 52.037 -0.145 0.000 0.629 365 A CB -1.698 17.311 19.000 0.016 0.000 0.826 365 A HN 0.639 nan 8.150 nan 0.000 0.447 366 G N -2.223 106.588 108.800 0.019 0.000 3.523 366 G HA2 0.370 4.329 3.960 -0.001 0.000 0.270 366 G HA3 0.370 4.329 3.960 -0.001 0.000 0.270 366 G C 0.010 174.947 174.900 0.062 0.000 1.134 366 G CA -0.385 44.728 45.100 0.021 0.000 0.825 366 G HN 0.296 nan 8.290 nan 0.000 0.534 367 F N 1.472 121.386 119.950 -0.060 0.000 2.456 367 F HA 0.348 4.875 4.527 -0.001 0.000 0.358 367 F C -0.052 175.724 175.800 -0.040 0.000 1.095 367 F CA -1.554 56.429 58.000 -0.028 0.000 1.216 367 F CB 1.316 40.320 39.000 0.007 0.000 1.125 367 F HN -0.033 nan 8.300 nan 0.000 0.549 368 D N 5.392 125.299 120.400 -0.822 0.000 2.563 368 D HA 0.265 4.905 4.640 -0.001 0.000 0.222 368 D C 0.955 176.768 176.300 -0.813 0.000 1.145 368 D CA 0.272 53.900 54.000 -0.619 0.000 1.001 368 D CB 0.604 41.168 40.800 -0.394 0.000 1.049 368 D HN 0.668 nan 8.370 nan 0.000 0.515 369 A N 2.949 125.461 122.820 -0.513 0.000 2.076 369 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 369 A C 1.950 179.480 177.584 -0.091 0.000 1.160 369 A CA 1.165 53.122 52.037 -0.133 0.000 0.653 369 A CB -0.286 18.812 19.000 0.164 0.000 0.801 369 A HN 0.609 nan 8.150 nan 0.000 0.455 370 E N -0.003 120.123 120.200 -0.125 0.000 2.028 370 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 370 E C 2.191 178.737 176.600 -0.089 0.000 0.988 370 E CA 0.997 57.351 56.400 -0.078 0.000 0.799 370 E CB -0.238 29.417 29.700 -0.074 0.000 0.755 370 E HN 0.512 nan 8.360 nan 0.000 0.447 371 A N 1.317 124.054 122.820 -0.139 0.000 1.898 371 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 371 A C 2.396 179.913 177.584 -0.112 0.000 1.181 371 A CA 1.716 53.680 52.037 -0.122 0.000 0.620 371 A CB -0.699 18.215 19.000 -0.143 0.000 0.819 371 A HN 0.405 nan 8.150 nan 0.000 0.442 372 A N 0.007 122.739 122.820 -0.146 0.000 1.940 372 A HA 0.113 4.433 4.320 -0.001 0.000 0.219 372 A C 2.405 179.993 177.584 0.006 0.000 1.176 372 A CA 2.027 54.032 52.037 -0.053 0.000 0.631 372 A CB -0.938 18.074 19.000 0.021 0.000 0.814 372 A HN 1.130 nan 8.150 nan 0.000 0.446 373 A N -0.357 122.472 122.820 0.016 0.000 2.172 373 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 373 A C 1.667 179.259 177.584 0.013 0.000 1.154 373 A CA 1.381 53.449 52.037 0.051 0.000 0.701 373 A CB -0.435 18.596 19.000 0.051 0.000 0.789 373 A HN 0.666 nan 8.150 nan 0.000 0.465 374 E N -0.491 119.689 120.200 -0.033 0.000 2.481 374 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 374 E C 0.949 177.488 176.600 -0.102 0.000 1.047 374 E CA -0.337 56.032 56.400 -0.052 0.000 0.867 374 E CB -0.027 29.640 29.700 -0.056 0.000 0.858 374 E HN 0.518 nan 8.360 nan 0.000 0.513 375 R N 2.190 122.588 120.500 -0.170 0.000 2.538 375 R HA -0.023 4.316 4.340 -0.001 0.000 0.282 375 R C -0.302 175.771 176.300 -0.378 0.000 1.009 375 R CA 0.036 55.935 56.100 -0.336 0.000 1.063 375 R CB 0.230 30.191 30.300 -0.565 0.000 0.945 375 R HN -0.097 nan 8.270 nan 0.000 0.414 376 N N 4.605 123.118 118.700 -0.312 0.000 2.469 376 N HA 0.039 4.778 4.740 -0.001 0.000 0.239 376 N C -0.180 175.130 175.510 -0.333 0.000 1.053 376 N CA -0.198 52.719 53.050 -0.222 0.000 0.937 376 N CB 0.267 38.678 38.487 -0.126 0.000 1.163 376 N HN 0.525 nan 8.380 nan 0.000 0.509 377 F N 3.170 122.924 119.950 -0.326 0.000 2.451 377 F HA 0.102 4.628 4.527 -0.001 0.000 0.299 377 F C 1.862 177.249 175.800 -0.689 0.000 1.101 377 F CA 0.867 58.463 58.000 -0.673 0.000 1.436 377 F CB -0.350 37.893 39.000 -1.262 0.000 1.074 377 F HN 0.671 nan 8.300 nan 0.000 0.553 378 A N -0.645 122.039 122.820 -0.227 0.000 2.783 378 A HA -0.281 4.039 4.320 -0.001 0.000 0.292 378 A C 1.166 178.759 177.584 0.014 0.000 1.495 378 A CA 0.779 52.768 52.037 -0.081 0.000 0.787 378 A CB -2.598 16.377 19.000 -0.041 0.000 1.017 378 A HN 0.334 nan 8.150 nan 0.000 0.516 379 F N -0.770 119.259 119.950 0.132 0.000 2.293 379 F HA -0.050 4.477 4.527 -0.001 0.000 0.300 379 F C 2.191 178.037 175.800 0.077 0.000 1.086 379 F CA 1.268 59.325 58.000 0.094 0.000 1.375 379 F CB -0.484 38.549 39.000 0.056 0.000 1.045 379 F HN 0.515 nan 8.300 nan 0.000 0.516 380 I N -0.506 120.205 120.570 0.236 0.000 2.202 380 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 380 I C 2.685 178.882 176.117 0.134 0.000 1.091 380 I CA 1.176 62.567 61.300 0.152 0.000 1.368 380 I CB -0.478 37.586 38.000 0.106 0.000 1.058 380 I HN 0.004 nan 8.210 nan 0.000 0.410 381 R N 0.979 121.552 120.500 0.122 0.000 2.096 381 R HA -0.209 4.131 4.340 -0.001 0.000 0.235 381 R C 2.369 178.762 176.300 0.154 0.000 1.127 381 R CA 1.449 57.615 56.100 0.111 0.000 0.968 381 R CB -0.245 30.108 30.300 0.087 0.000 0.861 381 R HN 0.214 nan 8.270 nan 0.000 0.440 382 L N 1.384 122.727 121.223 0.199 0.000 2.083 382 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 382 L C 1.696 178.738 176.870 0.287 0.000 1.083 382 L CA 1.961 56.959 54.840 0.263 0.000 0.752 382 L CB -0.771 41.469 42.059 0.302 0.000 0.899 382 L HN 0.188 nan 8.230 nan 0.000 0.433 383 N N -1.278 117.558 118.700 0.226 0.000 2.244 383 N HA -0.224 4.515 4.740 -0.001 0.000 0.183 383 N C 1.872 177.462 175.510 0.132 0.000 1.016 383 N CA 1.002 54.166 53.050 0.191 0.000 0.866 383 N CB -0.061 38.502 38.487 0.127 0.000 0.980 383 N HN 0.416 nan 8.380 nan 0.000 0.430 384 Q N 0.370 120.236 119.800 0.110 0.000 2.079 384 Q HA 0.037 4.377 4.340 -0.001 0.000 0.200 384 Q C 1.803 177.837 176.000 0.056 0.000 0.974 384 Q CA 1.334 57.173 55.803 0.060 0.000 0.840 384 Q CB -0.314 28.456 28.738 0.054 0.000 0.898 384 Q HN 0.462 nan 8.270 nan 0.000 0.430 385 L N -0.336 120.965 121.223 0.130 0.000 2.093 385 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 385 L C 2.350 179.342 176.870 0.203 0.000 1.085 385 L CA 0.910 55.859 54.840 0.181 0.000 0.755 385 L CB -0.762 41.475 42.059 0.296 0.000 0.904 385 L HN 0.301 nan 8.230 nan 0.000 0.435 386 A N 0.636 123.537 122.820 0.135 0.000 1.858 386 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 386 A C 2.193 179.512 177.584 -0.442 0.000 1.190 386 A CA 1.532 53.371 52.037 -0.331 0.000 0.617 386 A CB -0.647 18.299 19.000 -0.089 0.000 0.827 386 A HN 0.325 nan 8.150 nan 0.000 0.443 387 I N -0.432 119.993 120.570 -0.242 0.000 2.286 387 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 387 I C 2.431 178.392 176.117 -0.259 0.000 1.115 387 I CA 1.519 62.648 61.300 -0.285 0.000 1.392 387 I CB -0.514 37.403 38.000 -0.139 0.000 1.065 387 I HN 0.450 nan 8.210 nan 0.000 0.418 388 E N -0.183 119.914 120.200 -0.172 0.000 2.153 388 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 388 E C 2.108 178.580 176.600 -0.213 0.000 0.988 388 E CA 0.860 57.157 56.400 -0.172 0.000 0.811 388 E CB -0.077 29.534 29.700 -0.149 0.000 0.746 388 E HN 0.548 nan 8.360 nan 0.000 0.466 389 H N 0.073 119.042 119.070 -0.168 0.000 2.395 389 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 389 H C 2.193 177.371 175.328 -0.251 0.000 1.070 389 H CA 0.857 56.829 56.048 -0.127 0.000 1.356 389 H CB 0.002 29.762 29.762 -0.004 0.000 1.401 389 H HN 0.128 nan 8.280 nan 0.000 0.524 390 L N 0.941 121.908 121.223 -0.427 0.000 2.131 390 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 390 L C 1.943 178.651 176.870 -0.269 0.000 1.092 390 L CA 1.304 55.805 54.840 -0.564 0.000 0.759 390 L CB -0.620 40.860 42.059 -0.965 0.000 0.903 390 L HN 0.138 nan 8.230 nan 0.000 0.435 391 L N -0.445 120.649 121.223 -0.215 0.000 2.599 391 L HA 0.216 4.555 4.340 -0.001 0.000 0.230 391 L C 1.398 178.214 176.870 -0.090 0.000 1.141 391 L CA 0.506 55.262 54.840 -0.139 0.000 0.877 391 L CB -0.856 41.126 42.059 -0.129 0.000 1.009 391 L HN 0.525 nan 8.230 nan 0.000 0.447 392 G N -0.077 108.680 108.800 -0.072 0.000 2.198 392 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.257 392 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.257 392 G C 0.738 175.609 174.900 -0.047 0.000 1.042 392 G CA 0.519 45.601 45.100 -0.030 0.000 0.791 392 G HN 0.374 nan 8.290 nan 0.000 0.502 393 S N -0.577 115.071 115.700 -0.086 0.000 2.524 393 S HA 0.296 4.765 4.470 -0.001 0.000 0.216 393 S C 1.095 175.629 174.600 -0.109 0.000 0.987 393 S CA 1.067 59.213 58.200 -0.090 0.000 0.909 393 S CB 0.229 63.368 63.200 -0.102 0.000 0.781 393 S HN 1.132 nan 8.310 nan 0.000 0.521 394 R N 0.000 120.406 120.500 -0.156 0.000 2.786 394 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 394 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 394 R CB 0.000 30.099 30.300 -0.335 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535