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 1xlj_1_B 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 KYDQDLVFGH 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 0.000 176.157 176.094 0.106 0.000 1.182 2 V CA 0.000 62.364 62.300 0.106 0.000 1.235 2 V CB 0.000 31.885 31.823 0.103 0.000 1.184 3 Q N 0.320 120.185 119.800 0.108 0.000 2.389 3 Q HA 0.082 4.419 4.340 -0.004 0.000 0.320 3 Q C -1.735 174.347 176.000 0.135 0.000 1.284 3 Q CA 0.765 56.630 55.803 0.104 0.000 0.829 3 Q CB -3.103 25.680 28.738 0.075 0.000 0.948 3 Q HN 1.350 nan 8.270 nan 0.000 0.310 4 P HA 0.670 nan 4.420 nan 0.000 0.274 4 P C -0.118 177.279 177.300 0.161 0.000 1.231 4 P CA 0.705 63.959 63.100 0.258 0.000 0.790 4 P CB 1.430 33.388 31.700 0.429 0.000 0.951 5 T N -2.471 112.139 114.554 0.092 0.000 2.900 5 T HA 0.373 4.721 4.350 -0.004 0.000 0.303 5 T C -2.338 172.373 174.700 0.019 0.000 1.142 5 T CA -2.081 60.053 62.100 0.056 0.000 1.007 5 T CB 1.201 70.079 68.868 0.017 0.000 1.156 5 T HN -0.012 nan 8.240 nan 0.000 0.490 6 P HA -0.188 nan 4.420 nan 0.000 0.219 6 P C 1.377 178.677 177.300 -0.000 0.000 1.151 6 P CA 1.799 65.002 63.100 0.172 0.000 0.850 6 P CB -0.158 31.671 31.700 0.215 0.000 0.784 7 A N -1.289 121.419 122.820 -0.187 0.000 2.235 7 A HA -0.096 4.221 4.320 -0.004 0.000 0.208 7 A C 1.685 178.729 177.584 -0.900 0.000 1.172 7 A CA 1.017 52.760 52.037 -0.490 0.000 0.786 7 A CB -0.763 18.064 19.000 -0.288 0.000 0.804 7 A HN 0.078 nan 8.150 nan 0.000 0.479 8 D N -0.389 119.572 120.400 -0.730 0.000 2.269 8 D HA -0.043 4.594 4.640 -0.004 0.000 0.208 8 D C -0.122 175.515 176.300 -1.106 0.000 0.963 8 D CA 0.752 54.187 54.000 -0.942 0.000 0.864 8 D CB -0.398 39.747 40.800 -1.092 0.000 0.936 8 D HN 0.737 nan 8.370 nan 0.000 0.505 9 H N -1.531 117.091 119.070 -0.747 0.000 2.826 9 H HA -0.182 4.372 4.556 -0.004 0.000 0.306 9 H C -0.668 174.459 175.328 -0.335 0.000 1.235 9 H CA -0.468 55.155 56.048 -0.709 0.000 1.150 9 H CB -2.084 27.222 29.762 -0.761 0.000 1.409 9 H HN 0.044 nan 8.280 nan 0.000 0.420 10 F N 1.828 121.794 119.950 0.026 0.000 2.438 10 F HA 0.240 4.765 4.527 -0.004 0.000 0.360 10 F C 1.284 177.197 175.800 0.188 0.000 1.118 10 F CA -0.147 57.859 58.000 0.011 0.000 1.164 10 F CB 0.571 39.665 39.000 0.156 0.000 1.131 10 F HN 0.115 nan 8.300 nan 0.000 0.527 11 T N 0.555 115.245 114.554 0.228 0.000 2.918 11 T HA 0.814 5.162 4.350 -0.004 0.000 0.286 11 T C -0.890 173.897 174.700 0.145 0.000 1.026 11 T CA -0.680 61.615 62.100 0.327 0.000 1.031 11 T CB 1.472 70.547 68.868 0.344 0.000 1.046 11 T HN 0.144 nan 8.240 nan 0.000 0.479 12 F N -0.068 120.063 119.950 0.301 0.000 2.588 12 F HA 0.686 5.210 4.527 -0.004 0.000 0.310 12 F C 0.747 176.593 175.800 0.077 0.000 1.082 12 F CA -0.845 57.231 58.000 0.127 0.000 0.929 12 F CB 2.281 41.374 39.000 0.156 0.000 1.254 12 F HN 1.026 nan 8.300 nan 0.000 0.455 13 G N 1.251 109.984 108.800 -0.112 0.000 2.425 13 G HA2 0.407 4.365 3.960 -0.004 0.000 0.302 13 G HA3 0.407 4.365 3.960 -0.004 0.000 0.302 13 G C 0.435 175.169 174.900 -0.277 0.000 1.159 13 G CA -0.484 44.284 45.100 -0.552 0.000 0.865 13 G HN 0.742 nan 8.290 nan 0.000 0.515 14 L N 1.088 122.398 121.223 0.144 0.000 2.083 14 L HA -0.018 4.320 4.340 -0.004 0.000 0.209 14 L C 2.395 179.455 176.870 0.317 0.000 1.083 14 L CA 1.930 56.962 54.840 0.321 0.000 0.752 14 L CB -0.606 41.738 42.059 0.475 0.000 0.899 14 L HN 0.859 nan 8.230 nan 0.000 0.433 15 W N -1.092 120.389 121.300 0.302 0.000 2.699 15 W HA 0.032 4.690 4.660 -0.004 0.000 0.249 15 W C 2.126 178.749 176.519 0.174 0.000 1.280 15 W CA 0.995 58.497 57.345 0.261 0.000 1.345 15 W CB -1.607 28.052 29.460 0.331 0.000 1.128 15 W HN 0.241 nan 8.180 nan 0.000 0.642 16 T N 0.078 114.436 114.554 -0.327 0.000 2.671 16 T HA -0.227 4.121 4.350 -0.004 0.000 0.250 16 T C 1.876 176.420 174.700 -0.260 0.000 1.068 16 T CA 2.493 64.354 62.100 -0.399 0.000 1.177 16 T CB -1.189 67.389 68.868 -0.483 0.000 0.876 16 T HN 0.327 nan 8.240 nan 0.000 0.405 17 V N 0.342 120.155 119.914 -0.167 0.000 2.515 17 V HA 0.251 4.369 4.120 -0.004 0.000 0.250 17 V C 2.775 178.817 176.094 -0.085 0.000 1.058 17 V CA 1.604 63.785 62.300 -0.198 0.000 1.064 17 V CB -1.755 29.922 31.823 -0.244 0.000 0.675 17 V HN 0.636 nan 8.190 nan 0.000 0.461 18 G N -1.137 107.710 108.800 0.078 0.000 2.744 18 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.211 18 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.211 18 G C 0.372 175.379 174.900 0.178 0.000 1.143 18 G CA -0.172 45.028 45.100 0.167 0.000 0.788 18 G HN 0.680 nan 8.290 nan 0.000 0.534 19 W N 1.696 122.983 121.300 -0.021 0.000 2.489 19 W HA 0.346 5.004 4.660 -0.004 0.000 0.327 19 W C 0.985 177.459 176.519 -0.076 0.000 1.436 19 W CA -0.047 57.288 57.345 -0.018 0.000 1.315 19 W CB 0.747 30.173 29.460 -0.057 0.000 1.373 19 W HN -0.152 nan 8.180 nan 0.000 0.557 20 T N 4.384 118.623 114.554 -0.525 0.000 3.100 20 T HA 0.155 4.503 4.350 -0.004 0.000 0.253 20 T C 1.351 175.532 174.700 -0.866 0.000 1.118 20 T CA 1.180 62.946 62.100 -0.558 0.000 1.058 20 T CB -0.352 68.377 68.868 -0.232 0.000 0.953 20 T HN 0.968 nan 8.240 nan 0.000 0.515 21 G N 0.849 108.567 108.800 -1.804 0.000 2.168 21 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.197 21 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.197 21 G C 0.149 174.596 174.900 -0.756 0.000 0.997 21 G CA -0.213 43.941 45.100 -1.578 0.000 0.658 21 G HN 0.770 nan 8.290 nan 0.000 0.513 22 A N 0.621 123.160 122.820 -0.469 0.000 2.366 22 A HA 0.641 4.959 4.320 -0.004 0.000 0.272 22 A C 0.429 178.116 177.584 0.172 0.000 1.135 22 A CA 0.686 52.675 52.037 -0.081 0.000 0.804 22 A CB 0.499 19.468 19.000 -0.050 0.000 1.064 22 A HN 0.863 nan 8.150 nan 0.000 0.499 23 D N 1.777 122.264 120.400 0.145 0.000 2.712 23 D HA 0.542 5.179 4.640 -0.004 0.000 0.252 23 D C -2.305 174.020 176.300 0.042 0.000 1.123 23 D CA -1.407 52.709 54.000 0.194 0.000 1.109 23 D CB -0.377 40.581 40.800 0.263 0.000 1.313 23 D HN 0.137 nan 8.370 nan 0.000 0.629 24 P HA 0.072 nan 4.420 nan 0.000 0.217 24 P C 0.510 177.479 177.300 -0.551 0.000 1.150 24 P CA 1.006 63.932 63.100 -0.290 0.000 0.832 24 P CB -0.029 31.476 31.700 -0.325 0.000 0.787 25 F N -1.115 118.820 119.950 -0.025 0.000 2.660 25 F HA 0.463 4.988 4.527 -0.004 0.000 0.302 25 F C 1.322 177.110 175.800 -0.020 0.000 1.103 25 F CA 0.029 58.013 58.000 -0.027 0.000 1.340 25 F CB 0.217 39.194 39.000 -0.039 0.000 1.048 25 F HN -0.120 nan 8.300 nan 0.000 0.551 26 G N -0.447 108.376 108.800 0.038 0.000 2.523 26 G HA2 0.458 4.416 3.960 -0.004 0.000 0.291 26 G HA3 0.458 4.416 3.960 -0.004 0.000 0.291 26 G C -1.406 173.481 174.900 -0.021 0.000 1.450 26 G CA -0.518 44.593 45.100 0.018 0.000 0.790 26 G HN 0.025 nan 8.290 nan 0.000 0.496 27 V N -1.251 118.641 119.914 -0.037 0.000 3.134 27 V HA 0.882 5.000 4.120 -0.004 0.000 0.313 27 V C 1.073 177.100 176.094 -0.111 0.000 1.069 27 V CA -0.160 62.102 62.300 -0.064 0.000 1.048 27 V CB 1.002 32.796 31.823 -0.049 0.000 1.119 27 V HN 2.151 nan 8.190 nan 0.000 0.461 28 A N 1.559 124.295 122.820 -0.140 0.000 2.520 28 A HA 0.471 4.788 4.320 -0.004 0.000 0.235 28 A C 1.147 178.630 177.584 -0.168 0.000 1.065 28 A CA 0.504 52.412 52.037 -0.215 0.000 0.764 28 A CB 0.022 18.907 19.000 -0.191 0.000 1.002 28 A HN 1.771 nan 8.150 nan 0.000 0.502 29 T N -1.025 113.398 114.554 -0.219 0.000 3.040 29 T HA 0.344 4.691 4.350 -0.004 0.000 0.266 29 T C 0.544 175.157 174.700 -0.145 0.000 1.005 29 T CA -0.106 61.899 62.100 -0.157 0.000 0.906 29 T CB 0.035 68.810 68.868 -0.156 0.000 1.082 29 T HN 0.646 nan 8.240 nan 0.000 0.531 30 R N 0.612 121.008 120.500 -0.173 0.000 2.744 30 R HA 0.718 5.056 4.340 -0.004 0.000 0.279 30 R C -0.385 175.921 176.300 0.010 0.000 0.977 30 R CA -0.771 55.262 56.100 -0.112 0.000 0.906 30 R CB 1.601 31.697 30.300 -0.341 0.000 1.197 30 R HN 0.268 nan 8.270 nan 0.000 0.463 31 K N 1.313 121.817 120.400 0.172 0.000 2.168 31 K HA 0.148 4.466 4.320 -0.004 0.000 0.258 31 K C 0.003 176.708 176.600 0.176 0.000 1.010 31 K CA -0.296 56.074 56.287 0.139 0.000 0.929 31 K CB -0.027 32.542 32.500 0.115 0.000 0.998 31 K HN 0.657 nan 8.250 nan 0.000 0.479 32 N N -0.260 118.503 118.700 0.106 0.000 2.395 32 N HA 0.225 4.962 4.740 -0.004 0.000 0.246 32 N C -0.320 175.276 175.510 0.144 0.000 1.246 32 N CA -0.114 53.005 53.050 0.115 0.000 0.879 32 N CB 0.386 38.919 38.487 0.078 0.000 1.098 32 N HN 0.582 nan 8.380 nan 0.000 0.444 33 L N 1.956 123.287 121.223 0.180 0.000 2.264 33 L HA 0.252 4.589 4.340 -0.004 0.000 0.289 33 L C -0.212 176.747 176.870 0.148 0.000 1.044 33 L CA -0.477 54.466 54.840 0.172 0.000 0.807 33 L CB 0.729 42.951 42.059 0.271 0.000 1.192 33 L HN 0.518 nan 8.230 nan 0.000 0.425 34 D N 7.005 127.472 120.400 0.112 0.000 2.425 34 D HA 0.073 4.711 4.640 -0.004 0.000 0.247 34 D C -1.804 174.599 176.300 0.171 0.000 1.147 34 D CA -1.230 52.842 54.000 0.120 0.000 0.879 34 D CB 1.837 42.688 40.800 0.085 0.000 1.179 34 D HN 0.439 nan 8.370 nan 0.000 0.456 35 P HA -0.137 nan 4.420 nan 0.000 0.218 35 P C 1.635 179.105 177.300 0.283 0.000 1.148 35 P CA 0.458 63.724 63.100 0.276 0.000 0.822 35 P CB 0.297 32.156 31.700 0.265 0.000 0.784 36 V N 0.457 120.497 119.914 0.210 0.000 2.453 36 V HA -0.174 3.943 4.120 -0.004 0.000 0.247 36 V C 2.563 178.767 176.094 0.183 0.000 1.048 36 V CA 1.601 63.988 62.300 0.146 0.000 1.049 36 V CB -1.016 30.895 31.823 0.148 0.000 0.672 36 V HN 0.141 nan 8.190 nan 0.000 0.457 37 E N 0.233 120.535 120.200 0.170 0.000 2.051 37 E HA -0.218 4.129 4.350 -0.004 0.000 0.192 37 E C 2.383 179.055 176.600 0.120 0.000 0.991 37 E CA 1.346 57.828 56.400 0.137 0.000 0.799 37 E CB -0.289 29.475 29.700 0.106 0.000 0.748 37 E HN 0.579 nan 8.360 nan 0.000 0.449 38 A N 1.097 124.041 122.820 0.206 0.000 1.869 38 A HA -0.223 4.094 4.320 -0.004 0.000 0.218 38 A C 2.547 180.208 177.584 0.128 0.000 1.203 38 A CA 1.959 54.167 52.037 0.284 0.000 0.638 38 A CB -1.037 18.159 19.000 0.326 0.000 0.831 38 A HN 0.143 nan 8.150 nan 0.000 0.450 39 V N -0.448 119.492 119.914 0.044 0.000 2.255 39 V HA -0.342 3.775 4.120 -0.004 0.000 0.247 39 V C 2.356 178.327 176.094 -0.206 0.000 1.051 39 V CA 2.648 64.872 62.300 -0.125 0.000 1.018 39 V CB -1.304 30.327 31.823 -0.319 0.000 0.641 39 V HN 0.756 nan 8.190 nan 0.000 0.445 40 H N -0.169 118.849 119.070 -0.085 0.000 2.293 40 H HA -0.180 4.374 4.556 -0.004 0.000 0.300 40 H C 2.365 177.586 175.328 -0.180 0.000 1.082 40 H CA 2.100 58.077 56.048 -0.118 0.000 1.308 40 H CB -0.136 29.556 29.762 -0.116 0.000 1.375 40 H HN 0.233 nan 8.280 nan 0.000 0.495 41 K N 0.735 121.035 120.400 -0.168 0.000 2.044 41 K HA -0.134 4.184 4.320 -0.004 0.000 0.210 41 K C 2.051 178.435 176.600 -0.360 0.000 1.049 41 K CA 1.133 57.131 56.287 -0.482 0.000 0.927 41 K CB -0.390 31.415 32.500 -1.157 0.000 0.713 41 K HN 0.177 nan 8.250 nan 0.000 0.443 42 L N -0.323 120.788 121.223 -0.187 0.000 2.012 42 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 42 L C 2.455 179.303 176.870 -0.036 0.000 1.073 42 L CA 1.474 56.267 54.840 -0.077 0.000 0.748 42 L CB -0.681 41.392 42.059 0.024 0.000 0.891 42 L HN 0.318 nan 8.230 nan 0.000 0.431 43 A N -0.007 122.791 122.820 -0.037 0.000 1.908 43 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 43 A C 2.095 179.676 177.584 -0.006 0.000 1.181 43 A CA 1.829 53.859 52.037 -0.011 0.000 0.627 43 A CB -0.480 18.492 19.000 -0.047 0.000 0.818 43 A HN 0.496 nan 8.150 nan 0.000 0.445 44 E N -0.052 120.122 120.200 -0.043 0.000 2.077 44 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 44 E C 1.770 178.354 176.600 -0.027 0.000 0.989 44 E CA 1.233 57.605 56.400 -0.047 0.000 0.800 44 E CB -0.333 29.311 29.700 -0.094 0.000 0.746 44 E HN 0.627 nan 8.360 nan 0.000 0.452 45 L N -0.536 120.667 121.223 -0.033 0.000 2.362 45 L HA -0.002 4.336 4.340 -0.004 0.000 0.219 45 L C 1.417 178.340 176.870 0.088 0.000 1.134 45 L CA 0.713 55.563 54.840 0.016 0.000 0.807 45 L CB -0.170 41.883 42.059 -0.010 0.000 0.927 45 L HN 0.415 nan 8.230 nan 0.000 0.447 46 G N -0.696 108.170 108.800 0.110 0.000 2.143 46 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.175 46 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.175 46 G C 0.283 175.342 174.900 0.266 0.000 1.004 46 G CA -0.191 45.011 45.100 0.168 0.000 0.671 46 G HN 0.454 nan 8.290 nan 0.000 0.512 47 A N -0.695 122.297 122.820 0.286 0.000 2.366 47 A HA 0.653 4.971 4.320 -0.004 0.000 0.249 47 A C 0.667 178.458 177.584 0.345 0.000 1.084 47 A CA 0.850 53.141 52.037 0.424 0.000 0.794 47 A CB 0.517 19.780 19.000 0.438 0.000 1.034 47 A HN 1.319 nan 8.150 nan 0.000 0.491 48 Y N 0.338 120.782 120.300 0.239 0.000 2.503 48 Y HA 0.441 4.988 4.550 -0.004 0.000 0.277 48 Y C 0.872 176.862 175.900 0.150 0.000 1.102 48 Y CA 0.714 58.913 58.100 0.166 0.000 1.261 48 Y CB 0.145 38.708 38.460 0.171 0.000 1.096 48 Y HN 0.864 nan 8.280 nan 0.000 0.546 49 G N 0.266 109.148 108.800 0.137 0.000 2.608 49 G HA2 0.451 4.408 3.960 -0.004 0.000 0.291 49 G HA3 0.451 4.408 3.960 -0.004 0.000 0.291 49 G C -2.253 172.794 174.900 0.244 0.000 1.425 49 G CA -0.593 44.540 45.100 0.055 0.000 0.787 49 G HN 0.143 nan 8.290 nan 0.000 0.484 50 I N 0.462 121.178 120.570 0.243 0.000 2.686 50 I HA 0.749 4.916 4.170 -0.004 0.000 0.295 50 I C -0.179 176.146 176.117 0.347 0.000 1.114 50 I CA -0.700 60.804 61.300 0.341 0.000 1.038 50 I CB 2.503 40.718 38.000 0.359 0.000 1.238 50 I HN 0.848 nan 8.210 nan 0.000 0.420 51 T N 3.133 117.896 114.554 0.350 0.000 2.924 51 T HA 0.810 5.158 4.350 -0.004 0.000 0.291 51 T C -0.793 174.172 174.700 0.440 0.000 1.045 51 T CA -0.554 61.679 62.100 0.222 0.000 1.015 51 T CB 1.922 70.838 68.868 0.081 0.000 1.103 51 T HN 0.547 nan 8.240 nan 0.000 0.496 52 F N -1.671 118.497 119.950 0.363 0.000 2.713 52 F HA 0.710 5.235 4.527 -0.004 0.000 0.311 52 F C -1.332 174.561 175.800 0.155 0.000 1.141 52 F CA -1.481 56.768 58.000 0.415 0.000 0.939 52 F CB 0.581 39.719 39.000 0.230 0.000 1.325 52 F HN 0.693 nan 8.300 nan 0.000 0.453 53 H N 1.273 120.534 119.070 0.319 0.000 2.467 53 H HA 0.246 4.800 4.556 -0.004 0.000 0.331 53 H C 0.501 176.001 175.328 0.286 0.000 1.120 53 H CA 0.092 56.189 56.048 0.083 0.000 1.270 53 H CB 1.129 30.854 29.762 -0.061 0.000 1.466 53 H HN 0.688 nan 8.280 nan 0.000 0.504 54 D N 2.098 122.697 120.400 0.332 0.000 2.154 54 D HA -0.291 4.346 4.640 -0.004 0.000 0.190 54 D C 0.532 176.950 176.300 0.198 0.000 1.003 54 D CA 1.850 56.016 54.000 0.277 0.000 0.849 54 D CB -0.508 40.402 40.800 0.183 0.000 0.942 54 D HN 0.670 nan 8.370 nan 0.000 0.446 55 N N 0.307 119.108 118.700 0.167 0.000 2.571 55 N HA -0.050 4.688 4.740 -0.004 0.000 0.189 55 N C 0.893 176.483 175.510 0.134 0.000 1.154 55 N CA 0.478 53.612 53.050 0.140 0.000 0.907 55 N CB 0.155 38.738 38.487 0.160 0.000 0.977 55 N HN 0.218 nan 8.380 nan 0.000 0.449 56 D N 0.623 121.139 120.400 0.193 0.000 2.117 56 D HA -0.095 4.543 4.640 -0.004 0.000 0.198 56 D C 1.768 178.126 176.300 0.097 0.000 0.982 56 D CA 0.852 54.991 54.000 0.231 0.000 0.828 56 D CB 0.064 41.120 40.800 0.428 0.000 0.967 56 D HN 0.185 nan 8.370 nan 0.000 0.464 57 L N 0.011 121.223 121.223 -0.019 0.000 2.189 57 L HA 0.217 4.554 4.340 -0.004 0.000 0.199 57 L C 0.416 177.222 176.870 -0.107 0.000 1.074 57 L CA 0.807 55.516 54.840 -0.218 0.000 0.783 57 L CB 0.170 41.830 42.059 -0.664 0.000 0.955 57 L HN -0.161 nan 8.230 nan 0.000 0.460 58 I N 0.688 121.230 120.570 -0.046 0.000 2.355 58 I HA 0.325 4.492 4.170 -0.004 0.000 0.288 58 I C -2.196 173.952 176.117 0.052 0.000 0.999 58 I CA -2.079 59.217 61.300 -0.008 0.000 1.163 58 I CB 1.005 38.995 38.000 -0.016 0.000 1.316 58 I HN -0.024 nan 8.210 nan 0.000 0.454 59 P HA -0.102 nan 4.420 nan 0.000 0.266 59 P C 0.546 177.939 177.300 0.155 0.000 1.186 59 P CA 0.188 63.356 63.100 0.113 0.000 0.767 59 P CB 0.463 32.216 31.700 0.089 0.000 0.820 60 F N 2.731 122.721 119.950 0.067 0.000 2.202 60 F HA -0.207 4.317 4.527 -0.004 0.000 0.301 60 F C 1.659 177.506 175.800 0.077 0.000 1.082 60 F CA 2.162 60.218 58.000 0.092 0.000 1.313 60 F CB 0.033 39.122 39.000 0.149 0.000 1.024 60 F HN 0.328 nan 8.300 nan 0.000 0.495 61 D N -0.227 120.293 120.400 0.200 0.000 2.398 61 D HA 0.149 4.786 4.640 -0.004 0.000 0.210 61 D C 0.649 176.974 176.300 0.043 0.000 1.094 61 D CA 0.331 54.391 54.000 0.101 0.000 0.839 61 D CB -0.697 40.207 40.800 0.172 0.000 0.963 61 D HN 0.175 nan 8.370 nan 0.000 0.506 62 A N 1.147 123.989 122.820 0.037 0.000 2.555 62 A HA 0.378 4.695 4.320 -0.004 0.000 0.233 62 A C 1.012 178.592 177.584 -0.006 0.000 1.060 62 A CA 0.507 52.554 52.037 0.018 0.000 0.759 62 A CB -0.132 18.877 19.000 0.014 0.000 0.995 62 A HN 0.427 nan 8.150 nan 0.000 0.506 63 T N -1.240 113.313 114.554 -0.001 0.000 2.788 63 T HA 0.548 4.895 4.350 -0.004 0.000 0.280 63 T C 1.307 175.999 174.700 -0.014 0.000 0.984 63 T CA 0.474 62.568 62.100 -0.009 0.000 0.972 63 T CB 0.773 69.640 68.868 -0.002 0.000 1.039 63 T HN 1.033 nan 8.240 nan 0.000 0.530 64 E N -0.048 120.142 120.200 -0.016 0.000 2.204 64 E HA 0.085 4.432 4.350 -0.004 0.000 0.194 64 E C 2.365 178.963 176.600 -0.003 0.000 0.989 64 E CA 1.555 57.947 56.400 -0.014 0.000 0.824 64 E CB -1.192 28.498 29.700 -0.016 0.000 0.756 64 E HN 0.922 nan 8.360 nan 0.000 0.477 65 A N 0.657 123.477 122.820 0.001 0.000 1.873 65 A HA -0.105 4.213 4.320 -0.004 0.000 0.215 65 A C 2.206 179.794 177.584 0.008 0.000 1.186 65 A CA 1.684 53.725 52.037 0.006 0.000 0.616 65 A CB -0.213 18.791 19.000 0.007 0.000 0.823 65 A HN 0.521 nan 8.150 nan 0.000 0.442 66 E N -0.666 119.538 120.200 0.006 0.000 2.051 66 E HA -0.195 4.152 4.350 -0.004 0.000 0.192 66 E C 2.245 178.848 176.600 0.005 0.000 0.991 66 E CA 1.350 57.755 56.400 0.009 0.000 0.799 66 E CB -0.173 29.532 29.700 0.010 0.000 0.748 66 E HN 0.614 nan 8.360 nan 0.000 0.449 67 R N 1.237 121.736 120.500 -0.001 0.000 2.096 67 R HA -0.232 4.105 4.340 -0.004 0.000 0.240 67 R C 1.887 178.188 176.300 0.002 0.000 1.139 67 R CA 2.004 58.100 56.100 -0.007 0.000 0.952 67 R CB -0.102 30.189 30.300 -0.014 0.000 0.854 67 R HN 0.170 nan 8.270 nan 0.000 0.436 68 E N -0.033 120.172 120.200 0.009 0.000 2.150 68 E HA -0.173 4.174 4.350 -0.004 0.000 0.193 68 E C 1.884 178.498 176.600 0.024 0.000 0.985 68 E CA 0.629 57.041 56.400 0.019 0.000 0.814 68 E CB 0.050 29.761 29.700 0.019 0.000 0.752 68 E HN 0.154 nan 8.360 nan 0.000 0.466 69 K N 1.426 121.839 120.400 0.021 0.000 1.985 69 K HA -0.137 4.180 4.320 -0.004 0.000 0.210 69 K C 2.009 178.630 176.600 0.035 0.000 1.047 69 K CA 1.168 57.471 56.287 0.026 0.000 0.932 69 K CB -0.499 32.014 32.500 0.023 0.000 0.716 69 K HN 0.129 nan 8.250 nan 0.000 0.439 70 I N 1.221 121.807 120.570 0.026 0.000 2.118 70 I HA -0.341 3.826 4.170 -0.004 0.000 0.241 70 I C 2.462 178.608 176.117 0.049 0.000 1.070 70 I CA 1.266 62.581 61.300 0.026 0.000 1.327 70 I CB -0.345 37.646 38.000 -0.014 0.000 1.034 70 I HN 0.111 nan 8.210 nan 0.000 0.405 71 L N 0.468 121.712 121.223 0.034 0.000 2.131 71 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 71 L C 2.651 179.586 176.870 0.109 0.000 1.092 71 L CA 1.443 56.325 54.840 0.070 0.000 0.759 71 L CB -1.024 41.060 42.059 0.041 0.000 0.903 71 L HN 0.366 nan 8.230 nan 0.000 0.435 72 G N -0.263 108.581 108.800 0.075 0.000 2.404 72 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.215 72 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.215 72 G C 1.112 176.051 174.900 0.065 0.000 1.174 72 G CA 0.811 45.947 45.100 0.061 0.000 0.780 72 G HN 0.313 nan 8.290 nan 0.000 0.537 73 D N -0.025 120.423 120.400 0.079 0.000 2.144 73 D HA -0.062 4.575 4.640 -0.004 0.000 0.200 73 D C 1.969 178.320 176.300 0.084 0.000 0.978 73 D CA 0.365 54.411 54.000 0.077 0.000 0.833 73 D CB -0.330 40.522 40.800 0.086 0.000 0.961 73 D HN 0.290 nan 8.370 nan 0.000 0.470 74 F N 1.733 121.667 119.950 -0.026 0.000 2.113 74 F HA -0.123 4.401 4.527 -0.004 0.000 0.297 74 F C 1.907 177.683 175.800 -0.039 0.000 1.103 74 F CA 1.311 59.280 58.000 -0.051 0.000 1.248 74 F CB -0.327 38.609 39.000 -0.105 0.000 0.999 74 F HN -0.145 nan 8.300 nan 0.000 0.475 75 N N -0.400 118.333 118.700 0.055 0.000 2.166 75 N HA -0.232 4.505 4.740 -0.004 0.000 0.186 75 N C 1.742 177.205 175.510 -0.078 0.000 1.019 75 N CA 1.120 54.159 53.050 -0.018 0.000 0.856 75 N CB -0.252 38.265 38.487 0.051 0.000 0.993 75 N HN 0.234 nan 8.380 nan 0.000 0.426 76 Q N 0.982 120.752 119.800 -0.051 0.000 2.030 76 Q HA -0.056 4.281 4.340 -0.004 0.000 0.204 76 Q C 1.934 177.880 176.000 -0.090 0.000 0.986 76 Q CA 2.017 57.794 55.803 -0.043 0.000 0.843 76 Q CB -0.565 28.171 28.738 -0.004 0.000 0.904 76 Q HN 0.399 nan 8.270 nan 0.000 0.420 77 A N 0.093 122.815 122.820 -0.164 0.000 1.902 77 A HA -0.150 4.168 4.320 -0.004 0.000 0.217 77 A C 2.166 179.529 177.584 -0.367 0.000 1.181 77 A CA 1.502 53.363 52.037 -0.293 0.000 0.623 77 A CB -0.851 17.925 19.000 -0.374 0.000 0.818 77 A HN 0.457 nan 8.150 nan 0.000 0.443 78 L N -0.569 120.424 121.223 -0.383 0.000 1.989 78 L HA -0.270 4.067 4.340 -0.004 0.000 0.211 78 L C 3.227 179.993 176.870 -0.175 0.000 1.071 78 L CA 2.237 56.900 54.840 -0.295 0.000 0.749 78 L CB -0.960 40.943 42.059 -0.259 0.000 0.890 78 L HN 0.551 nan 8.230 nan 0.000 0.431 79 K N 0.174 120.498 120.400 -0.126 0.000 2.001 79 K HA -0.259 4.058 4.320 -0.004 0.000 0.214 79 K C 1.717 178.281 176.600 -0.059 0.000 1.050 79 K CA 2.215 58.459 56.287 -0.071 0.000 0.934 79 K CB -1.375 31.098 32.500 -0.044 0.000 0.718 79 K HN 0.346 nan 8.250 nan 0.000 0.443 80 D N 0.072 120.442 120.400 -0.051 0.000 2.158 80 D HA -0.143 4.494 4.640 -0.004 0.000 0.197 80 D C 2.136 178.426 176.300 -0.016 0.000 0.995 80 D CA 2.516 56.514 54.000 -0.003 0.000 0.846 80 D CB -0.333 40.518 40.800 0.085 0.000 0.941 80 D HN 0.734 nan 8.370 nan 0.000 0.456 81 T N -4.694 109.812 114.554 -0.080 0.000 3.023 81 T HA 0.358 4.705 4.350 -0.004 0.000 0.249 81 T C 1.757 176.414 174.700 -0.072 0.000 1.050 81 T CA 0.932 62.983 62.100 -0.081 0.000 1.088 81 T CB 0.753 69.516 68.868 -0.175 0.000 0.946 81 T HN 0.222 nan 8.240 nan 0.000 0.480 82 G N 1.487 110.235 108.800 -0.086 0.000 2.175 82 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.244 82 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.244 82 G C -0.003 174.829 174.900 -0.112 0.000 0.982 82 G CA 0.042 45.096 45.100 -0.076 0.000 0.641 82 G HN 0.650 nan 8.290 nan 0.000 0.527 83 L N 1.236 122.382 121.223 -0.128 0.000 2.453 83 L HA 0.301 4.639 4.340 -0.004 0.000 0.272 83 L C 1.077 177.854 176.870 -0.155 0.000 1.182 83 L CA 0.006 54.760 54.840 -0.144 0.000 0.858 83 L CB 0.376 42.379 42.059 -0.094 0.000 1.120 83 L HN 0.057 nan 8.230 nan 0.000 0.474 84 K N 2.110 122.369 120.400 -0.234 0.000 2.148 84 K HA 0.490 4.807 4.320 -0.004 0.000 0.239 84 K C -0.664 175.909 176.600 -0.046 0.000 1.018 84 K CA -0.691 55.488 56.287 -0.181 0.000 0.923 84 K CB 1.802 34.096 32.500 -0.344 0.000 1.117 84 K HN 0.256 nan 8.250 nan 0.000 0.477 85 V N 3.258 123.195 119.914 0.037 0.000 2.320 85 V HA 0.123 4.241 4.120 -0.004 0.000 0.268 85 V C -1.996 174.137 176.094 0.065 0.000 1.021 85 V CA -1.185 61.193 62.300 0.130 0.000 0.813 85 V CB 1.017 33.005 31.823 0.274 0.000 1.054 85 V HN 0.592 nan 8.190 nan 0.000 0.444 86 P HA 0.051 nan 4.420 nan 0.000 0.224 86 P C 0.316 177.626 177.300 0.016 0.000 1.157 86 P CA 0.838 63.979 63.100 0.068 0.000 0.799 86 P CB 0.432 32.220 31.700 0.146 0.000 0.809 87 M N -0.292 119.273 119.600 -0.059 0.000 2.484 87 M HA 0.417 4.895 4.480 -0.004 0.000 0.289 87 M C -2.126 173.990 176.300 -0.307 0.000 1.206 87 M CA -1.005 54.177 55.300 -0.197 0.000 0.892 87 M CB 2.454 34.831 32.600 -0.372 0.000 1.712 87 M HN -0.404 nan 8.290 nan 0.000 0.462 88 V N 1.873 121.569 119.914 -0.362 0.000 2.925 88 V HA 0.828 4.946 4.120 -0.004 0.000 0.311 88 V C -0.448 175.285 176.094 -0.603 0.000 1.104 88 V CA -0.457 61.523 62.300 -0.534 0.000 0.954 88 V CB 2.105 33.673 31.823 -0.426 0.000 1.022 88 V HN 0.997 nan 8.190 nan 0.000 0.427 89 T N 1.606 115.805 114.554 -0.592 0.000 2.841 89 T HA 0.630 4.977 4.350 -0.004 0.000 0.296 89 T C -0.740 173.770 174.700 -0.317 0.000 1.166 89 T CA -0.217 61.483 62.100 -0.668 0.000 1.007 89 T CB 2.097 70.588 68.868 -0.630 0.000 1.253 89 T HN 0.766 nan 8.240 nan 0.000 0.511 90 T N 3.111 117.546 114.554 -0.198 0.000 2.895 90 T HA 0.453 4.800 4.350 -0.004 0.000 0.283 90 T C -0.184 174.518 174.700 0.002 0.000 1.014 90 T CA -0.798 61.292 62.100 -0.017 0.000 1.037 90 T CB 0.970 69.849 68.868 0.018 0.000 1.006 90 T HN 0.544 nan 8.240 nan 0.000 0.468 91 N N 2.582 121.215 118.700 -0.112 0.000 2.415 91 N HA 0.171 4.908 4.740 -0.004 0.000 0.246 91 N C -0.465 174.673 175.510 -0.620 0.000 1.078 91 N CA -0.287 52.428 53.050 -0.559 0.000 0.942 91 N CB 0.099 38.221 38.487 -0.608 0.000 1.140 91 N HN 0.565 nan 8.380 nan 0.000 0.501 92 L N 4.585 125.382 121.223 -0.712 0.000 3.154 92 L HA 0.279 4.616 4.340 -0.004 0.000 0.266 92 L C -0.011 176.498 176.870 -0.601 0.000 1.300 92 L CA -0.183 54.057 54.840 -0.999 0.000 1.028 92 L CB -0.353 41.184 42.059 -0.870 0.000 1.412 92 L HN 0.482 nan 8.230 nan 0.000 0.564 93 F N -5.023 114.821 119.950 -0.177 0.000 2.897 93 F HA 0.257 4.781 4.527 -0.004 0.000 0.377 93 F C 1.633 177.490 175.800 0.096 0.000 0.917 93 F CA -0.195 57.783 58.000 -0.037 0.000 1.079 93 F CB -0.334 38.571 39.000 -0.157 0.000 1.068 93 F HN -0.131 nan 8.300 nan 0.000 0.581 94 S N -0.607 115.084 115.700 -0.014 0.000 2.388 94 S HA -0.045 4.423 4.470 -0.004 0.000 0.223 94 S C 0.572 175.192 174.600 0.032 0.000 1.034 94 S CA 0.683 58.936 58.200 0.089 0.000 0.963 94 S CB -0.693 62.496 63.200 -0.018 0.000 0.827 94 S HN 0.544 nan 8.310 nan 0.000 0.481 95 H N 3.729 122.746 119.070 -0.088 0.000 2.928 95 H HA 0.100 4.654 4.556 -0.004 0.000 0.338 95 H C -1.808 173.405 175.328 -0.191 0.000 1.047 95 H CA -1.209 54.671 56.048 -0.280 0.000 1.435 95 H CB 0.765 30.134 29.762 -0.654 0.000 1.428 95 H HN -0.071 nan 8.280 nan 0.000 0.590 96 P HA -0.233 nan 4.420 nan 0.000 0.218 96 P C 1.573 178.862 177.300 -0.019 0.000 1.146 96 P CA 0.786 63.814 63.100 -0.120 0.000 0.820 96 P CB 0.101 31.679 31.700 -0.203 0.000 0.778 97 V N -1.476 118.452 119.914 0.023 0.000 2.594 97 V HA -0.177 3.940 4.120 -0.004 0.000 0.253 97 V C 1.293 177.247 176.094 -0.234 0.000 1.069 97 V CA 1.559 63.732 62.300 -0.211 0.000 1.082 97 V CB -1.061 30.468 31.823 -0.490 0.000 0.680 97 V HN -0.063 nan 8.190 nan 0.000 0.469 98 F N 1.072 121.080 119.950 0.097 0.000 2.663 98 F HA 0.220 4.745 4.527 -0.004 0.000 0.299 98 F C 1.923 177.741 175.800 0.030 0.000 1.143 98 F CA -0.163 57.876 58.000 0.065 0.000 1.387 98 F CB -0.738 38.291 39.000 0.049 0.000 1.019 98 F HN 0.281 nan 8.300 nan 0.000 0.523 99 K N -0.448 120.030 120.400 0.131 0.000 2.280 99 K HA -0.194 4.124 4.320 -0.004 0.000 0.202 99 K C 0.765 177.400 176.600 0.060 0.000 1.047 99 K CA 1.957 58.288 56.287 0.072 0.000 0.942 99 K CB -0.139 32.380 32.500 0.031 0.000 0.739 99 K HN 0.210 nan 8.250 nan 0.000 0.457 100 D N 0.151 120.600 120.400 0.083 0.000 2.431 100 D HA 0.195 4.832 4.640 -0.004 0.000 0.213 100 D C 0.060 176.404 176.300 0.074 0.000 1.130 100 D CA 0.567 54.603 54.000 0.060 0.000 0.834 100 D CB 0.974 41.813 40.800 0.065 0.000 0.985 100 D HN 0.449 nan 8.370 nan 0.000 0.504 101 G N -1.863 107.003 108.800 0.110 0.000 2.371 101 G HA2 0.269 4.226 3.960 -0.004 0.000 0.663 101 G HA3 0.269 4.226 3.960 -0.004 0.000 0.663 101 G C 0.450 175.475 174.900 0.207 0.000 1.311 101 G CA -0.348 44.804 45.100 0.087 0.000 0.985 101 G HN 0.286 nan 8.290 nan 0.000 0.566 102 G N -1.247 107.604 108.800 0.083 0.000 2.543 102 G HA2 0.449 4.406 3.960 -0.004 0.000 0.221 102 G HA3 0.449 4.406 3.960 -0.004 0.000 0.221 102 G C 1.404 176.474 174.900 0.283 0.000 1.902 102 G CA 1.034 46.202 45.100 0.114 0.000 0.838 102 G HN 0.530 nan 8.290 nan 0.000 0.650 103 F N 2.244 122.215 119.950 0.035 0.000 2.192 103 F HA -0.058 4.466 4.527 -0.004 0.000 0.301 103 F C 2.843 178.687 175.800 0.074 0.000 1.079 103 F CA 1.585 59.617 58.000 0.053 0.000 1.303 103 F CB -1.037 37.985 39.000 0.036 0.000 1.024 103 F HN 0.305 nan 8.300 nan 0.000 0.494 104 T N -4.055 110.662 114.554 0.272 0.000 3.174 104 T HA 0.208 4.555 4.350 -0.004 0.000 0.269 104 T C 0.636 175.451 174.700 0.192 0.000 1.017 104 T CA -0.073 62.159 62.100 0.219 0.000 0.899 104 T CB -0.296 68.738 68.868 0.276 0.000 1.077 104 T HN 0.006 nan 8.240 nan 0.000 0.552 105 S N 1.434 117.245 115.700 0.186 0.000 2.558 105 S HA 0.085 4.552 4.470 -0.004 0.000 0.288 105 S C 1.348 176.028 174.600 0.134 0.000 1.318 105 S CA -0.426 57.871 58.200 0.162 0.000 1.056 105 S CB 0.148 63.460 63.200 0.187 0.000 0.853 105 S HN 0.449 nan 8.310 nan 0.000 0.505 106 N N 2.334 121.101 118.700 0.111 0.000 2.244 106 N HA -0.058 4.679 4.740 -0.004 0.000 0.183 106 N C 0.250 175.808 175.510 0.079 0.000 1.016 106 N CA 0.629 53.733 53.050 0.091 0.000 0.866 106 N CB -0.298 38.236 38.487 0.079 0.000 0.980 106 N HN 0.682 nan 8.380 nan 0.000 0.430 107 D N 0.785 121.233 120.400 0.080 0.000 2.358 107 D HA -0.006 4.631 4.640 -0.004 0.000 0.258 107 D C 1.106 177.457 176.300 0.085 0.000 1.223 107 D CA -0.054 53.988 54.000 0.070 0.000 0.886 107 D CB 0.962 41.799 40.800 0.062 0.000 1.120 107 D HN 0.067 nan 8.370 nan 0.000 0.482 108 R N 2.385 122.926 120.500 0.069 0.000 2.096 108 R HA -0.167 4.171 4.340 -0.004 0.000 0.235 108 R C 2.132 178.482 176.300 0.084 0.000 1.127 108 R CA 1.784 57.926 56.100 0.071 0.000 0.968 108 R CB -0.008 30.322 30.300 0.050 0.000 0.861 108 R HN 0.499 nan 8.270 nan 0.000 0.440 109 S N -0.061 115.683 115.700 0.074 0.000 2.402 109 S HA -0.087 4.380 4.470 -0.004 0.000 0.229 109 S C 1.929 176.609 174.600 0.134 0.000 1.021 109 S CA 1.020 59.268 58.200 0.081 0.000 0.974 109 S CB -0.282 62.944 63.200 0.043 0.000 0.800 109 S HN 0.393 nan 8.310 nan 0.000 0.484 110 I N 1.327 121.984 120.570 0.145 0.000 2.406 110 I HA -0.041 4.126 4.170 -0.004 0.000 0.249 110 I C 2.950 179.257 176.117 0.317 0.000 1.122 110 I CA 0.748 62.188 61.300 0.233 0.000 1.431 110 I CB -0.283 37.822 38.000 0.174 0.000 1.087 110 I HN 0.220 nan 8.210 nan 0.000 0.424 111 R N 0.977 121.614 120.500 0.229 0.000 2.081 111 R HA -0.125 4.212 4.340 -0.004 0.000 0.235 111 R C 2.419 178.840 176.300 0.201 0.000 1.131 111 R CA 1.285 57.519 56.100 0.223 0.000 0.960 111 R CB -0.374 30.017 30.300 0.151 0.000 0.856 111 R HN 0.393 nan 8.270 nan 0.000 0.436 112 R N -0.228 120.373 120.500 0.168 0.000 2.092 112 R HA -0.119 4.218 4.340 -0.004 0.000 0.231 112 R C 2.136 178.547 176.300 0.184 0.000 1.119 112 R CA 1.347 57.528 56.100 0.135 0.000 0.970 112 R CB -0.470 29.896 30.300 0.109 0.000 0.864 112 R HN 0.175 nan 8.270 nan 0.000 0.440 113 F N 1.873 121.899 119.950 0.127 0.000 2.102 113 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 113 F C 2.323 178.271 175.800 0.246 0.000 1.105 113 F CA 1.238 59.329 58.000 0.151 0.000 1.239 113 F CB -0.447 38.623 39.000 0.117 0.000 0.991 113 F HN -0.017 nan 8.300 nan 0.000 0.474 114 A N 0.382 123.349 122.820 0.245 0.000 1.877 114 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 114 A C 2.126 179.802 177.584 0.153 0.000 1.186 114 A CA 1.756 53.903 52.037 0.183 0.000 0.620 114 A CB -1.324 17.870 19.000 0.323 0.000 0.822 114 A HN 0.495 nan 8.150 nan 0.000 0.443 115 L N -0.195 121.151 121.223 0.205 0.000 2.017 115 L HA -0.042 4.295 4.340 -0.004 0.000 0.208 115 L C 2.635 179.502 176.870 -0.006 0.000 1.073 115 L CA 2.312 57.226 54.840 0.123 0.000 0.745 115 L CB -0.914 41.104 42.059 -0.068 0.000 0.894 115 L HN 0.332 nan 8.230 nan 0.000 0.432 116 A N -0.841 121.948 122.820 -0.052 0.000 1.930 116 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 116 A C 2.441 179.994 177.584 -0.051 0.000 1.175 116 A CA 1.785 53.767 52.037 -0.091 0.000 0.627 116 A CB -0.598 18.397 19.000 -0.009 0.000 0.815 116 A HN 0.491 nan 8.150 nan 0.000 0.443 117 K N -0.357 119.951 120.400 -0.152 0.000 2.063 117 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 117 K C 1.845 178.449 176.600 0.007 0.000 1.048 117 K CA 1.620 57.827 56.287 -0.134 0.000 0.928 117 K CB -0.247 32.082 32.500 -0.285 0.000 0.713 117 K HN 0.284 nan 8.250 nan 0.000 0.442 118 V N 1.449 121.382 119.914 0.033 0.000 2.307 118 V HA -0.242 3.876 4.120 -0.004 0.000 0.245 118 V C 2.244 178.316 176.094 -0.038 0.000 1.045 118 V CA 1.518 63.882 62.300 0.107 0.000 1.024 118 V CB -0.299 31.674 31.823 0.250 0.000 0.651 118 V HN 0.300 nan 8.190 nan 0.000 0.449 119 L N -0.862 120.257 121.223 -0.174 0.000 2.017 119 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 119 L C 2.496 179.172 176.870 -0.322 0.000 1.073 119 L CA 1.939 56.519 54.840 -0.432 0.000 0.745 119 L CB -0.795 40.860 42.059 -0.674 0.000 0.894 119 L HN 0.405 nan 8.230 nan 0.000 0.432 120 H N -1.125 117.870 119.070 -0.126 0.000 2.387 120 H HA -0.174 4.380 4.556 -0.004 0.000 0.299 120 H C 2.114 177.453 175.328 0.018 0.000 1.090 120 H CA 1.665 57.690 56.048 -0.039 0.000 1.332 120 H CB 0.063 29.797 29.762 -0.047 0.000 1.386 120 H HN 0.249 nan 8.280 nan 0.000 0.516 121 N N 0.273 119.065 118.700 0.154 0.000 2.331 121 N HA -0.073 4.665 4.740 -0.004 0.000 0.180 121 N C 1.583 177.178 175.510 0.141 0.000 1.019 121 N CA 0.570 53.734 53.050 0.191 0.000 0.881 121 N CB -0.028 38.620 38.487 0.269 0.000 0.972 121 N HN 0.320 nan 8.380 nan 0.000 0.435 122 I N 0.269 120.798 120.570 -0.068 0.000 2.179 122 I HA -0.248 3.919 4.170 -0.004 0.000 0.242 122 I C 1.452 177.519 176.117 -0.083 0.000 1.088 122 I CA 1.039 62.207 61.300 -0.220 0.000 1.357 122 I CB -0.279 37.611 38.000 -0.184 0.000 1.051 122 I HN 0.141 nan 8.210 nan 0.000 0.409 123 D N 0.819 121.263 120.400 0.075 0.000 2.106 123 D HA -0.217 4.421 4.640 -0.004 0.000 0.191 123 D C 2.002 178.277 176.300 -0.042 0.000 0.997 123 D CA 1.301 55.328 54.000 0.044 0.000 0.834 123 D CB -0.448 40.476 40.800 0.206 0.000 0.956 123 D HN 0.181 nan 8.370 nan 0.000 0.448 124 L N 0.747 122.004 121.223 0.056 0.000 2.079 124 L HA -0.109 4.229 4.340 -0.004 0.000 0.210 124 L C 2.080 178.994 176.870 0.073 0.000 1.081 124 L CA 1.955 56.851 54.840 0.094 0.000 0.752 124 L CB -0.768 41.386 42.059 0.159 0.000 0.896 124 L HN -0.011 nan 8.230 nan 0.000 0.433 125 A N -0.160 122.688 122.820 0.048 0.000 1.865 125 A HA -0.169 4.148 4.320 -0.004 0.000 0.217 125 A C 2.502 180.038 177.584 -0.079 0.000 1.191 125 A CA 2.308 54.366 52.037 0.035 0.000 0.623 125 A CB -1.416 17.669 19.000 0.141 0.000 0.826 125 A HN 0.615 nan 8.150 nan 0.000 0.444 126 A N -0.671 121.974 122.820 -0.292 0.000 1.883 126 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 126 A C 2.025 179.500 177.584 -0.182 0.000 1.186 126 A CA 1.997 53.787 52.037 -0.412 0.000 0.624 126 A CB -0.730 17.570 19.000 -1.167 0.000 0.822 126 A HN 0.668 nan 8.150 nan 0.000 0.444 127 E N -1.030 119.100 120.200 -0.117 0.000 2.097 127 E HA -0.220 4.127 4.350 -0.004 0.000 0.196 127 E C 1.988 178.609 176.600 0.036 0.000 1.000 127 E CA 1.607 58.001 56.400 -0.010 0.000 0.804 127 E CB -0.147 29.571 29.700 0.030 0.000 0.740 127 E HN 0.542 nan 8.360 nan 0.000 0.454 128 M N -1.424 118.219 119.600 0.071 0.000 2.319 128 M HA 0.015 4.492 4.480 -0.004 0.000 0.265 128 M C 1.564 177.911 176.300 0.077 0.000 1.068 128 M CA 1.357 56.733 55.300 0.126 0.000 1.118 128 M CB 0.024 32.762 32.600 0.230 0.000 1.395 128 M HN 0.362 nan 8.290 nan 0.000 0.435 129 G N 0.866 109.686 108.800 0.033 0.000 2.132 129 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.228 129 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.228 129 G C 0.210 175.123 174.900 0.022 0.000 1.000 129 G CA 0.155 45.267 45.100 0.020 0.000 0.693 129 G HN 0.767 nan 8.290 nan 0.000 0.515 130 A N -0.257 122.576 122.820 0.021 0.000 2.407 130 A HA 0.656 4.974 4.320 -0.004 0.000 0.248 130 A C 1.198 178.798 177.584 0.027 0.000 1.082 130 A CA 0.615 52.663 52.037 0.019 0.000 0.785 130 A CB 0.363 19.366 19.000 0.005 0.000 1.020 130 A HN 0.354 nan 8.150 nan 0.000 0.489 131 E N 0.557 120.778 120.200 0.035 0.000 2.431 131 E HA 0.055 4.402 4.350 -0.004 0.000 0.200 131 E C -0.328 176.314 176.600 0.070 0.000 0.995 131 E CA 0.642 57.065 56.400 0.038 0.000 0.915 131 E CB 0.401 30.112 29.700 0.019 0.000 0.930 131 E HN 0.628 nan 8.360 nan 0.000 0.496 132 T N 1.068 115.667 114.554 0.075 0.000 2.848 132 T HA 0.420 4.768 4.350 -0.004 0.000 0.285 132 T C -1.212 173.528 174.700 0.068 0.000 0.995 132 T CA -0.525 61.629 62.100 0.090 0.000 0.970 132 T CB 1.276 70.167 68.868 0.039 0.000 0.976 132 T HN -0.052 nan 8.240 nan 0.000 0.441 133 F N 3.817 123.757 119.950 -0.016 0.000 2.382 133 F HA 0.614 5.138 4.527 -0.004 0.000 0.361 133 F C -0.647 175.136 175.800 -0.029 0.000 1.109 133 F CA -0.740 57.239 58.000 -0.035 0.000 1.031 133 F CB 0.715 39.727 39.000 0.020 0.000 1.234 133 F HN 0.286 nan 8.300 nan 0.000 0.445 134 V N 7.128 126.712 119.914 -0.550 0.000 2.567 134 V HA 0.370 4.488 4.120 -0.004 0.000 0.289 134 V C 0.000 175.851 176.094 -0.406 0.000 1.049 134 V CA -0.429 61.657 62.300 -0.356 0.000 0.969 134 V CB 1.735 33.362 31.823 -0.327 0.000 0.995 134 V HN 0.715 nan 8.190 nan 0.000 0.471 135 M N 5.023 124.551 119.600 -0.119 0.000 2.022 135 M HA 0.285 4.762 4.480 -0.004 0.000 0.298 135 M C -1.537 174.799 176.300 0.061 0.000 0.909 135 M CA -0.142 55.130 55.300 -0.046 0.000 0.914 135 M CB 1.676 34.295 32.600 0.032 0.000 1.486 135 M HN 0.765 nan 8.290 nan 0.000 0.415 136 W N 3.771 125.002 121.300 -0.115 0.000 2.278 136 W HA 0.631 5.288 4.660 -0.005 0.000 0.317 136 W C 0.082 176.537 176.519 -0.107 0.000 1.030 136 W CA -0.949 56.347 57.345 -0.082 0.000 1.334 136 W CB 1.185 30.602 29.460 -0.070 0.000 1.215 136 W HN 0.709 nan 8.180 nan 0.000 0.405 137 G N 3.952 112.469 108.800 -0.471 0.000 3.213 137 G HA2 0.287 4.245 3.960 -0.004 0.000 0.263 137 G HA3 0.287 4.245 3.960 -0.004 0.000 0.263 137 G C 0.919 175.248 174.900 -0.951 0.000 0.829 137 G CA 0.035 44.785 45.100 -0.583 0.000 1.983 137 G HN 0.841 nan 8.290 nan 0.000 0.616 138 G N 1.087 108.889 108.800 -1.663 0.000 2.443 138 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.219 138 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.219 138 G C 1.675 176.079 174.900 -0.826 0.000 1.131 138 G CA 0.059 44.005 45.100 -1.924 0.000 0.775 138 G HN 0.433 nan 8.290 nan 0.000 0.547 139 R N 0.413 120.591 120.500 -0.536 0.000 2.362 139 R HA 0.117 4.455 4.340 -0.004 0.000 0.227 139 R C -0.243 175.899 176.300 -0.262 0.000 0.905 139 R CA 0.021 55.951 56.100 -0.283 0.000 1.067 139 R CB 0.389 30.626 30.300 -0.105 0.000 1.078 139 R HN 0.285 nan 8.270 nan 0.000 0.516 140 E N 1.399 121.409 120.200 -0.318 0.000 2.070 140 E HA 0.403 4.751 4.350 -0.004 0.000 0.282 140 E C 0.611 176.835 176.600 -0.627 0.000 1.104 140 E CA -0.051 56.200 56.400 -0.247 0.000 0.876 140 E CB 0.968 30.628 29.700 -0.067 0.000 1.055 140 E HN 0.336 nan 8.360 nan 0.000 0.401 141 G N 1.289 109.598 108.800 -0.819 0.000 2.404 141 G HA2 0.373 4.330 3.960 -0.004 0.000 0.253 141 G HA3 0.373 4.330 3.960 -0.004 0.000 0.253 141 G C -1.018 173.511 174.900 -0.617 0.000 1.253 141 G CA 0.000 44.331 45.100 -1.282 0.000 0.917 141 G HN 0.691 nan 8.290 nan 0.000 0.480 142 S N -1.682 113.752 115.700 -0.445 0.000 2.611 142 S HA 0.677 5.144 4.470 -0.004 0.000 0.268 142 S C -0.174 174.249 174.600 -0.295 0.000 1.156 142 S CA 0.024 58.074 58.200 -0.251 0.000 0.817 142 S CB 2.127 65.256 63.200 -0.118 0.000 1.122 142 S HN 0.519 nan 8.310 nan 0.000 0.466 143 E N -0.492 119.458 120.200 -0.418 0.000 2.251 143 E HA 0.326 4.673 4.350 -0.004 0.000 0.194 143 E C -0.875 175.256 176.600 -0.782 0.000 0.964 143 E CA 0.779 56.764 56.400 -0.691 0.000 0.868 143 E CB 0.067 29.148 29.700 -1.031 0.000 0.828 143 E HN 0.627 nan 8.360 nan 0.000 0.481 144 Y N 0.301 120.590 120.300 -0.018 0.000 2.409 144 Y HA 0.289 4.836 4.550 -0.004 0.000 0.339 144 Y C 0.754 176.661 175.900 0.012 0.000 1.033 144 Y CA -1.289 56.811 58.100 -0.001 0.000 1.094 144 Y CB 1.161 39.623 38.460 0.003 0.000 1.210 144 Y HN -0.193 nan 8.280 nan 0.000 0.456 145 D N 1.761 122.252 120.400 0.152 0.000 2.269 145 D HA -0.046 4.592 4.640 -0.004 0.000 0.208 145 D C 1.850 178.218 176.300 0.114 0.000 0.963 145 D CA 1.215 55.280 54.000 0.108 0.000 0.864 145 D CB -0.097 40.752 40.800 0.082 0.000 0.936 145 D HN 0.919 nan 8.370 nan 0.000 0.505 146 G N -0.167 108.707 108.800 0.124 0.000 3.042 146 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.212 146 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.212 146 G C 1.515 176.475 174.900 0.101 0.000 1.166 146 G CA -0.127 45.030 45.100 0.095 0.000 0.767 146 G HN 0.091 nan 8.290 nan 0.000 0.546 147 S N 0.031 115.810 115.700 0.132 0.000 2.447 147 S HA 0.081 4.548 4.470 -0.004 0.000 0.233 147 S C 0.951 175.623 174.600 0.119 0.000 1.006 147 S CA 0.827 59.106 58.200 0.132 0.000 0.957 147 S CB 0.080 63.375 63.200 0.159 0.000 0.773 147 S HN 0.201 nan 8.310 nan 0.000 0.507 148 K N 1.134 121.612 120.400 0.131 0.000 2.482 148 K HA 0.293 4.610 4.320 -0.004 0.000 0.257 148 K C -1.428 175.231 176.600 0.098 0.000 0.969 148 K CA -0.670 55.701 56.287 0.140 0.000 0.842 148 K CB 1.299 33.952 32.500 0.254 0.000 1.359 148 K HN -0.073 nan 8.250 nan 0.000 0.441 149 D N 2.763 123.203 120.400 0.067 0.000 2.359 149 D HA 0.172 4.809 4.640 -0.004 0.000 0.230 149 D C 0.929 177.224 176.300 -0.007 0.000 1.118 149 D CA -0.290 53.729 54.000 0.031 0.000 0.844 149 D CB 0.854 41.667 40.800 0.022 0.000 1.059 149 D HN 0.406 nan 8.370 nan 0.000 0.493 150 L N 3.361 124.576 121.223 -0.013 0.000 2.083 150 L HA -0.127 4.210 4.340 -0.004 0.000 0.209 150 L C 2.504 179.294 176.870 -0.135 0.000 1.083 150 L CA 1.277 56.060 54.840 -0.095 0.000 0.752 150 L CB -0.378 41.667 42.059 -0.024 0.000 0.899 150 L HN 0.452 nan 8.230 nan 0.000 0.433 151 A N 0.171 122.952 122.820 -0.064 0.000 1.898 151 A HA -0.091 4.226 4.320 -0.004 0.000 0.216 151 A C 2.554 180.107 177.584 -0.052 0.000 1.181 151 A CA 1.577 53.586 52.037 -0.047 0.000 0.620 151 A CB -0.665 18.325 19.000 -0.018 0.000 0.819 151 A HN 0.367 nan 8.150 nan 0.000 0.442 152 A N -0.156 122.639 122.820 -0.042 0.000 1.930 152 A HA 0.207 4.524 4.320 -0.004 0.000 0.217 152 A C 2.468 180.023 177.584 -0.049 0.000 1.175 152 A CA 1.896 53.918 52.037 -0.026 0.000 0.627 152 A CB -0.927 18.072 19.000 -0.003 0.000 0.815 152 A HN 1.004 nan 8.150 nan 0.000 0.443 153 A N -0.040 122.704 122.820 -0.128 0.000 1.902 153 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 153 A C 2.142 179.586 177.584 -0.233 0.000 1.181 153 A CA 1.584 53.482 52.037 -0.231 0.000 0.623 153 A CB -0.606 18.068 19.000 -0.542 0.000 0.818 153 A HN 0.483 nan 8.150 nan 0.000 0.443 154 L N -0.662 120.431 121.223 -0.215 0.000 2.109 154 L HA -0.137 4.200 4.340 -0.004 0.000 0.207 154 L C 2.027 178.961 176.870 0.105 0.000 1.086 154 L CA 1.140 55.961 54.840 -0.031 0.000 0.760 154 L CB -0.660 41.393 42.059 -0.010 0.000 0.910 154 L HN 0.267 nan 8.230 nan 0.000 0.437 155 D N 0.045 120.470 120.400 0.041 0.000 2.097 155 D HA -0.138 4.499 4.640 -0.004 0.000 0.195 155 D C 2.387 178.720 176.300 0.055 0.000 0.989 155 D CA 0.965 54.993 54.000 0.046 0.000 0.827 155 D CB -0.139 40.669 40.800 0.015 0.000 0.966 155 D HN 0.122 nan 8.370 nan 0.000 0.456 156 R N 0.111 120.635 120.500 0.041 0.000 2.096 156 R HA -0.055 4.282 4.340 -0.004 0.000 0.235 156 R C 2.198 178.548 176.300 0.082 0.000 1.127 156 R CA 0.487 56.614 56.100 0.046 0.000 0.968 156 R CB -0.815 29.519 30.300 0.056 0.000 0.861 156 R HN 0.259 nan 8.270 nan 0.000 0.440 157 M N 0.839 120.523 119.600 0.140 0.000 2.065 157 M HA -0.159 4.318 4.480 -0.004 0.000 0.259 157 M C 2.304 178.825 176.300 0.367 0.000 1.069 157 M CA 1.760 57.204 55.300 0.239 0.000 1.110 157 M CB -0.310 32.312 32.600 0.036 0.000 1.328 157 M HN -0.011 nan 8.290 nan 0.000 0.405 158 R N -0.272 120.486 120.500 0.430 0.000 2.091 158 R HA -0.226 4.112 4.340 -0.004 0.000 0.238 158 R C 2.248 178.603 176.300 0.091 0.000 1.136 158 R CA 2.175 58.439 56.100 0.274 0.000 0.959 158 R CB -0.539 29.802 30.300 0.068 0.000 0.856 158 R HN 0.681 nan 8.270 nan 0.000 0.437 159 E N -0.874 119.340 120.200 0.022 0.000 2.077 159 E HA -0.144 4.203 4.350 -0.004 0.000 0.193 159 E C 1.826 178.320 176.600 -0.177 0.000 0.989 159 E CA 1.397 57.763 56.400 -0.058 0.000 0.800 159 E CB -0.312 29.351 29.700 -0.062 0.000 0.746 159 E HN 0.544 nan 8.360 nan 0.000 0.452 160 G N 0.603 109.174 108.800 -0.383 0.000 2.421 160 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.216 160 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.216 160 G C 1.668 176.291 174.900 -0.462 0.000 1.171 160 G CA 0.961 45.500 45.100 -0.936 0.000 0.775 160 G HN 0.238 nan 8.290 nan 0.000 0.543 161 V N 1.177 121.078 119.914 -0.023 0.000 2.343 161 V HA -0.144 3.973 4.120 -0.004 0.000 0.247 161 V C 2.497 178.672 176.094 0.134 0.000 1.051 161 V CA 2.142 64.576 62.300 0.222 0.000 1.036 161 V CB -0.377 31.678 31.823 0.387 0.000 0.654 161 V HN 0.234 nan 8.190 nan 0.000 0.451 162 D N -0.414 120.043 120.400 0.094 0.000 2.183 162 D HA -0.094 4.544 4.640 -0.004 0.000 0.203 162 D C 2.301 178.658 176.300 0.095 0.000 0.969 162 D CA 1.417 55.510 54.000 0.154 0.000 0.842 162 D CB -0.084 40.797 40.800 0.135 0.000 0.957 162 D HN 0.394 nan 8.370 nan 0.000 0.484 163 T N 0.251 114.802 114.554 -0.005 0.000 2.701 163 T HA -0.094 4.254 4.350 -0.004 0.000 0.263 163 T C 1.995 176.680 174.700 -0.025 0.000 1.040 163 T CA 1.505 63.580 62.100 -0.042 0.000 1.147 163 T CB -0.310 68.493 68.868 -0.108 0.000 0.865 163 T HN 0.160 nan 8.240 nan 0.000 0.426 164 A N 1.478 124.291 122.820 -0.013 0.000 1.948 164 A HA 0.033 4.350 4.320 -0.004 0.000 0.220 164 A C 2.594 180.211 177.584 0.055 0.000 1.177 164 A CA 2.063 54.121 52.037 0.034 0.000 0.636 164 A CB -1.094 17.965 19.000 0.097 0.000 0.815 164 A HN 0.522 nan 8.150 nan 0.000 0.449 165 A N -0.655 122.184 122.820 0.032 0.000 1.873 165 A HA 0.176 4.493 4.320 -0.004 0.000 0.215 165 A C 2.445 179.907 177.584 -0.203 0.000 1.186 165 A CA 1.842 53.869 52.037 -0.016 0.000 0.616 165 A CB -1.396 17.647 19.000 0.072 0.000 0.823 165 A HN 0.744 nan 8.150 nan 0.000 0.442 166 G N -1.755 106.831 108.800 -0.357 0.000 2.418 166 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.217 166 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.217 166 G C 1.554 176.340 174.900 -0.191 0.000 1.158 166 G CA 1.286 46.105 45.100 -0.468 0.000 0.771 166 G HN 0.565 nan 8.290 nan 0.000 0.545 167 Y N 1.280 121.461 120.300 -0.198 0.000 2.145 167 Y HA -0.078 4.469 4.550 -0.004 0.000 0.286 167 Y C 2.590 178.378 175.900 -0.188 0.000 1.145 167 Y CA 1.321 59.319 58.100 -0.169 0.000 1.148 167 Y CB -0.234 38.146 38.460 -0.133 0.000 0.981 167 Y HN 0.186 nan 8.280 nan 0.000 0.507 168 I N 0.192 120.672 120.570 -0.151 0.000 2.127 168 I HA -0.385 3.782 4.170 -0.004 0.000 0.241 168 I C 2.449 178.411 176.117 -0.259 0.000 1.075 168 I CA 1.904 63.107 61.300 -0.162 0.000 1.334 168 I CB -0.464 37.544 38.000 0.014 0.000 1.040 168 I HN 0.160 nan 8.210 nan 0.000 0.405 169 K N 0.511 120.788 120.400 -0.206 0.000 2.009 169 K HA -0.225 4.092 4.320 -0.004 0.000 0.210 169 K C 1.870 178.325 176.600 -0.242 0.000 1.049 169 K CA 1.967 58.142 56.287 -0.187 0.000 0.929 169 K CB -0.253 32.145 32.500 -0.170 0.000 0.714 169 K HN 0.243 nan 8.250 nan 0.000 0.440 170 D N 0.692 120.927 120.400 -0.276 0.000 2.126 170 D HA -0.168 4.469 4.640 -0.004 0.000 0.190 170 D C 1.620 177.682 176.300 -0.395 0.000 1.001 170 D CA 1.289 55.120 54.000 -0.280 0.000 0.841 170 D CB -0.029 40.627 40.800 -0.239 0.000 0.949 170 D HN 0.058 nan 8.370 nan 0.000 0.446 171 K N -0.220 119.784 120.400 -0.660 0.000 2.504 171 K HA 0.076 4.394 4.320 -0.004 0.000 0.195 171 K C 1.122 177.318 176.600 -0.673 0.000 1.036 171 K CA 0.636 56.424 56.287 -0.831 0.000 0.984 171 K CB 0.027 31.530 32.500 -1.662 0.000 0.788 171 K HN 0.256 nan 8.250 nan 0.000 0.488 172 G N 1.968 110.499 108.800 -0.448 0.000 2.273 172 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.280 172 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.280 172 G C -0.364 174.463 174.900 -0.122 0.000 1.047 172 G CA -0.008 44.955 45.100 -0.229 0.000 0.869 172 G HN 0.140 nan 8.290 nan 0.000 0.502 173 Y N -0.464 119.762 120.300 -0.123 0.000 2.326 173 Y HA 0.361 4.909 4.550 -0.004 0.000 0.333 173 Y C 1.027 176.894 175.900 -0.054 0.000 1.240 173 Y CA -1.315 56.734 58.100 -0.085 0.000 1.365 173 Y CB 0.697 39.098 38.460 -0.099 0.000 1.289 173 Y HN 0.247 nan 8.280 nan 0.000 0.548 174 N N 2.744 121.532 118.700 0.146 0.000 3.322 174 N HA 0.313 5.050 4.740 -0.004 0.000 0.290 174 N C -1.744 173.804 175.510 0.063 0.000 1.297 174 N CA 0.116 53.206 53.050 0.068 0.000 1.167 174 N CB -0.581 37.931 38.487 0.041 0.000 1.434 174 N HN 0.575 nan 8.380 nan 0.000 0.526 175 L N 0.972 122.246 121.223 0.085 0.000 2.409 175 L HA 0.574 4.912 4.340 -0.004 0.000 0.262 175 L C -0.195 176.748 176.870 0.123 0.000 0.992 175 L CA -0.917 53.984 54.840 0.101 0.000 0.817 175 L CB 2.460 44.589 42.059 0.117 0.000 1.350 175 L HN 0.184 nan 8.230 nan 0.000 0.411 176 R N 2.161 122.761 120.500 0.167 0.000 2.740 176 R HA 0.667 5.004 4.340 -0.004 0.000 0.282 176 R C -1.122 175.380 176.300 0.337 0.000 0.969 176 R CA -0.828 55.432 56.100 0.267 0.000 0.918 176 R CB 2.643 33.106 30.300 0.273 0.000 1.175 176 R HN 0.457 nan 8.270 nan 0.000 0.464 177 I N 1.607 122.390 120.570 0.355 0.000 2.385 177 I HA 0.403 4.571 4.170 -0.004 0.000 0.294 177 I C -0.075 176.184 176.117 0.236 0.000 0.988 177 I CA -0.441 61.055 61.300 0.325 0.000 1.265 177 I CB 1.794 39.976 38.000 0.303 0.000 1.388 177 I HN 0.592 nan 8.210 nan 0.000 0.480 178 A N 7.730 130.651 122.820 0.169 0.000 2.332 178 A HA 0.677 4.994 4.320 -0.004 0.000 0.300 178 A C -0.670 176.954 177.584 0.068 0.000 1.153 178 A CA -0.547 51.534 52.037 0.073 0.000 0.764 178 A CB 0.669 19.736 19.000 0.112 0.000 1.174 178 A HN 0.653 nan 8.150 nan 0.000 0.467 179 L N 1.496 122.763 121.223 0.072 0.000 2.371 179 L HA 0.437 4.775 4.340 -0.004 0.000 0.272 179 L C 0.586 177.527 176.870 0.117 0.000 1.124 179 L CA -0.173 54.730 54.840 0.105 0.000 0.816 179 L CB 1.045 43.182 42.059 0.131 0.000 1.129 179 L HN 0.817 nan 8.230 nan 0.000 0.448 180 E N 4.447 124.747 120.200 0.166 0.000 2.141 180 E HA 0.365 4.713 4.350 -0.004 0.000 0.259 180 E C -2.493 174.307 176.600 0.332 0.000 0.883 180 E CA -1.981 54.563 56.400 0.239 0.000 0.744 180 E CB 1.543 31.393 29.700 0.250 0.000 1.150 180 E HN 0.274 nan 8.360 nan 0.000 0.420 181 P HA 0.200 nan 4.420 nan 0.000 0.275 181 P C -1.299 176.179 177.300 0.296 0.000 1.228 181 P CA -0.335 62.902 63.100 0.229 0.000 0.786 181 P CB 0.774 32.588 31.700 0.191 0.000 0.927 182 K N 2.896 123.383 120.400 0.145 0.000 2.561 182 K HA 0.273 4.591 4.320 -0.004 0.000 0.254 182 K C -2.478 174.093 176.600 -0.049 0.000 0.942 182 K CA -1.707 54.557 56.287 -0.038 0.000 0.818 182 K CB 2.194 34.640 32.500 -0.090 0.000 1.306 182 K HN 0.066 nan 8.250 nan 0.000 0.435 183 P HA -0.081 nan 4.420 nan 0.000 0.218 183 P C -0.510 176.731 177.300 -0.098 0.000 1.152 183 P CA 0.855 63.911 63.100 -0.075 0.000 0.826 183 P CB 0.112 31.786 31.700 -0.043 0.000 0.790 184 N N -2.284 116.359 118.700 -0.095 0.000 3.179 184 N HA 0.094 4.832 4.740 -0.004 0.000 0.250 184 N C -1.330 174.139 175.510 -0.068 0.000 1.507 184 N CA -0.494 52.498 53.050 -0.096 0.000 0.883 184 N CB 0.697 39.137 38.487 -0.079 0.000 1.435 184 N HN -0.251 nan 8.380 nan 0.000 0.532 185 E N 0.326 120.491 120.200 -0.057 0.000 6.993 185 E HA -0.094 4.253 4.350 -0.004 0.000 0.276 185 E C -2.149 174.469 176.600 0.030 0.000 1.113 185 E CA 0.047 56.438 56.400 -0.016 0.000 1.400 185 E CB -0.068 29.639 29.700 0.012 0.000 0.936 185 E HN 0.608 nan 8.360 nan 0.000 0.285 186 P HA 0.010 nan 4.420 nan 0.000 0.245 186 P C 0.376 177.618 177.300 -0.096 0.000 1.206 186 P CA 0.354 63.429 63.100 -0.041 0.000 0.781 186 P CB 0.363 32.048 31.700 -0.025 0.000 0.994 187 R N -0.238 120.172 120.500 -0.151 0.000 2.549 187 R HA 0.390 4.727 4.340 -0.004 0.000 0.267 187 R C 1.918 178.113 176.300 -0.175 0.000 1.045 187 R CA -0.068 55.917 56.100 -0.192 0.000 1.115 187 R CB -0.715 29.421 30.300 -0.273 0.000 1.121 187 R HN -0.031 nan 8.270 nan 0.000 0.543 188 G N 0.335 109.015 108.800 -0.201 0.000 2.418 188 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.217 188 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.217 188 G C -0.086 174.714 174.900 -0.166 0.000 1.158 188 G CA 0.781 45.774 45.100 -0.179 0.000 0.771 188 G HN 0.462 nan 8.290 nan 0.000 0.545 189 D N -0.318 119.956 120.400 -0.210 0.000 2.788 189 D HA 0.416 5.053 4.640 -0.004 0.000 0.247 189 D C -0.616 175.489 176.300 -0.325 0.000 1.236 189 D CA -0.319 53.555 54.000 -0.210 0.000 0.898 189 D CB 2.201 42.900 40.800 -0.168 0.000 1.401 189 D HN 0.037 nan 8.370 nan 0.000 0.549 190 I N 1.874 122.274 120.570 -0.283 0.000 2.428 190 I HA 0.287 4.454 4.170 -0.004 0.000 0.296 190 I C 0.111 176.072 176.117 -0.260 0.000 0.985 190 I CA -0.751 60.339 61.300 -0.350 0.000 1.260 190 I CB 0.883 38.734 38.000 -0.248 0.000 1.389 190 I HN 0.102 nan 8.210 nan 0.000 0.484 191 F N 5.180 125.037 119.950 -0.156 0.000 2.471 191 F HA 0.281 4.806 4.527 -0.004 0.000 0.353 191 F C 0.759 176.457 175.800 -0.170 0.000 1.113 191 F CA -0.728 57.179 58.000 -0.154 0.000 1.262 191 F CB 0.104 39.015 39.000 -0.149 0.000 1.146 191 F HN 0.269 nan 8.300 nan 0.000 0.578 192 L N 2.682 123.935 121.223 0.049 0.000 3.573 192 L HA -0.189 4.149 4.340 -0.004 0.000 0.578 192 L C -1.806 175.055 176.870 -0.015 0.000 1.299 192 L CA -0.394 54.457 54.840 0.020 0.000 0.914 192 L CB -1.234 40.802 42.059 -0.038 0.000 1.563 192 L HN 0.467 nan 8.230 nan 0.000 0.860 193 P HA -0.065 nan 4.420 nan 0.000 0.229 193 P C 0.750 178.037 177.300 -0.023 0.000 1.160 193 P CA 1.744 64.762 63.100 -0.138 0.000 0.777 193 P CB 0.292 31.836 31.700 -0.261 0.000 0.814 194 T N -5.458 109.153 114.554 0.095 0.000 2.778 194 T HA 0.344 4.692 4.350 -0.004 0.000 0.293 194 T C 1.017 175.864 174.700 0.244 0.000 1.144 194 T CA -0.651 61.577 62.100 0.214 0.000 1.010 194 T CB 1.228 70.254 68.868 0.262 0.000 1.325 194 T HN -0.293 nan 8.240 nan 0.000 0.515 195 V N 1.350 121.383 119.914 0.199 0.000 2.255 195 V HA -0.032 4.085 4.120 -0.004 0.000 0.247 195 V C 2.944 179.124 176.094 0.142 0.000 1.051 195 V CA 2.795 65.187 62.300 0.153 0.000 1.018 195 V CB -1.487 30.403 31.823 0.113 0.000 0.641 195 V HN 1.098 nan 8.190 nan 0.000 0.445 196 G N -1.117 107.755 108.800 0.120 0.000 2.476 196 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.218 196 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.218 196 G C 1.266 176.166 174.900 0.001 0.000 1.164 196 G CA 1.453 46.571 45.100 0.030 0.000 0.768 196 G HN 0.641 nan 8.290 nan 0.000 0.560 197 H N 0.206 119.329 119.070 0.089 0.000 2.290 197 H HA -0.006 4.548 4.556 -0.004 0.000 0.298 197 H C 2.865 178.271 175.328 0.129 0.000 1.087 197 H CA 1.523 57.630 56.048 0.098 0.000 1.291 197 H CB -0.611 29.199 29.762 0.079 0.000 1.369 197 H HN 0.365 nan 8.280 nan 0.000 0.492 198 G N 0.378 109.325 108.800 0.245 0.000 2.446 198 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.217 198 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.217 198 G C 1.707 176.730 174.900 0.205 0.000 1.168 198 G CA 0.959 46.183 45.100 0.207 0.000 0.771 198 G HN 0.275 nan 8.290 nan 0.000 0.551 199 L N 0.559 121.866 121.223 0.141 0.000 2.017 199 L HA -0.072 4.265 4.340 -0.004 0.000 0.208 199 L C 3.454 180.384 176.870 0.099 0.000 1.073 199 L CA 1.063 55.962 54.840 0.100 0.000 0.745 199 L CB -0.426 41.683 42.059 0.084 0.000 0.894 199 L HN 0.327 nan 8.230 nan 0.000 0.432 200 A N -0.030 122.851 122.820 0.102 0.000 1.865 200 A HA -0.305 4.013 4.320 -0.004 0.000 0.217 200 A C 2.177 179.830 177.584 0.116 0.000 1.191 200 A CA 1.836 53.923 52.037 0.082 0.000 0.623 200 A CB -1.044 17.986 19.000 0.050 0.000 0.826 200 A HN 0.402 nan 8.150 nan 0.000 0.444 201 F N 0.789 120.760 119.950 0.036 0.000 2.091 201 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 201 F C 1.960 177.778 175.800 0.029 0.000 1.103 201 F CA 2.018 60.041 58.000 0.039 0.000 1.228 201 F CB -0.346 38.692 39.000 0.064 0.000 0.984 201 F HN 0.203 nan 8.300 nan 0.000 0.477 202 I N 0.292 120.883 120.570 0.035 0.000 2.315 202 I HA -0.278 3.889 4.170 -0.004 0.000 0.251 202 I C 2.001 178.030 176.117 -0.147 0.000 1.125 202 I CA 1.192 62.439 61.300 -0.088 0.000 1.392 202 I CB -0.550 37.458 38.000 0.013 0.000 1.065 202 I HN 0.129 nan 8.210 nan 0.000 0.424 203 E N 0.492 120.631 120.200 -0.100 0.000 2.409 203 E HA -0.162 4.185 4.350 -0.004 0.000 0.198 203 E C 1.788 178.309 176.600 -0.132 0.000 1.024 203 E CA 0.770 57.117 56.400 -0.089 0.000 0.861 203 E CB -0.135 29.538 29.700 -0.044 0.000 0.788 203 E HN 0.549 nan 8.360 nan 0.000 0.521 204 Q N -0.374 119.298 119.800 -0.214 0.000 2.319 204 Q HA 0.198 4.535 4.340 -0.004 0.000 0.202 204 Q C 0.722 176.558 176.000 -0.274 0.000 0.896 204 Q CA -0.026 55.642 55.803 -0.226 0.000 0.942 204 Q CB 0.684 29.286 28.738 -0.227 0.000 1.083 204 Q HN 0.269 nan 8.270 nan 0.000 0.510 205 L N 0.721 121.763 121.223 -0.302 0.000 2.399 205 L HA 0.155 4.492 4.340 -0.004 0.000 0.266 205 L C 1.800 178.552 176.870 -0.197 0.000 1.114 205 L CA -0.179 54.509 54.840 -0.254 0.000 0.804 205 L CB 0.813 42.739 42.059 -0.221 0.000 1.146 205 L HN 0.078 nan 8.230 nan 0.000 0.451 206 E N 0.538 120.602 120.200 -0.227 0.000 2.051 206 E HA -0.124 4.224 4.350 -0.004 0.000 0.189 206 E C 0.709 177.014 176.600 -0.491 0.000 0.979 206 E CA 0.827 57.004 56.400 -0.372 0.000 0.803 206 E CB 0.286 29.701 29.700 -0.476 0.000 0.761 206 E HN 0.560 nan 8.360 nan 0.000 0.451 207 H N -0.586 118.466 119.070 -0.030 0.000 2.605 207 H HA 0.158 4.711 4.556 -0.005 0.000 0.308 207 H C 1.379 176.714 175.328 0.011 0.000 1.080 207 H CA 0.436 56.483 56.048 -0.003 0.000 1.119 207 H CB 0.241 30.011 29.762 0.013 0.000 1.479 207 H HN 0.272 nan 8.280 nan 0.000 0.537 208 G N 1.666 110.482 108.800 0.027 0.000 2.507 208 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.221 208 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.221 208 G C 1.576 176.522 174.900 0.078 0.000 1.119 208 G CA 1.110 46.223 45.100 0.022 0.000 0.751 208 G HN 0.534 nan 8.290 nan 0.000 0.574 209 D N 1.408 121.866 120.400 0.096 0.000 2.158 209 D HA -0.197 4.440 4.640 -0.004 0.000 0.197 209 D C 2.249 178.668 176.300 0.198 0.000 0.995 209 D CA 1.416 55.490 54.000 0.123 0.000 0.846 209 D CB -0.483 40.369 40.800 0.088 0.000 0.941 209 D HN 0.633 nan 8.370 nan 0.000 0.456 210 I N -1.810 118.888 120.570 0.212 0.000 3.914 210 I HA 0.276 4.443 4.170 -0.004 0.000 0.333 210 I C -0.559 175.783 176.117 0.376 0.000 1.449 210 I CA -0.654 60.817 61.300 0.285 0.000 1.135 210 I CB 0.694 38.802 38.000 0.180 0.000 1.073 210 I HN -0.303 nan 8.210 nan 0.000 0.401 211 V N 1.913 121.979 119.914 0.253 0.000 2.417 211 V HA 0.869 4.986 4.120 -0.004 0.000 0.291 211 V C 0.618 176.522 176.094 -0.318 0.000 1.024 211 V CA -0.169 62.176 62.300 0.075 0.000 0.861 211 V CB 0.870 32.748 31.823 0.091 0.000 0.985 211 V HN 0.453 nan 8.190 nan 0.000 0.436 212 G N 3.694 112.055 108.800 -0.732 0.000 3.166 212 G HA2 0.771 4.728 3.960 -0.004 0.000 0.267 212 G HA3 0.771 4.728 3.960 -0.004 0.000 0.267 212 G C -1.387 173.221 174.900 -0.487 0.000 1.256 212 G CA -0.730 43.633 45.100 -1.227 0.000 0.859 212 G HN 0.503 nan 8.290 nan 0.000 0.590 213 L N -0.409 120.618 121.223 -0.328 0.000 2.303 213 L HA 0.550 4.888 4.340 -0.004 0.000 0.266 213 L C -0.896 175.996 176.870 0.038 0.000 1.011 213 L CA -0.902 53.900 54.840 -0.063 0.000 0.818 213 L CB 2.341 44.399 42.059 -0.002 0.000 1.326 213 L HN 0.586 nan 8.230 nan 0.000 0.435 214 N N 1.199 119.951 118.700 0.086 0.000 2.750 214 N HA 0.336 5.074 4.740 -0.004 0.000 0.253 214 N C -2.771 172.813 175.510 0.123 0.000 1.408 214 N CA -1.262 51.867 53.050 0.131 0.000 0.780 214 N CB 1.179 39.741 38.487 0.125 0.000 1.191 214 N HN 0.107 nan 8.380 nan 0.000 0.511 215 P HA 0.124 nan 4.420 nan 0.000 0.272 215 P C -0.992 176.406 177.300 0.163 0.000 1.223 215 P CA 0.068 63.282 63.100 0.191 0.000 0.784 215 P CB 0.709 32.533 31.700 0.206 0.000 0.923 216 E N 0.667 120.894 120.200 0.046 0.000 2.246 216 E HA 0.215 4.563 4.350 -0.004 0.000 0.266 216 E C 0.348 176.681 176.600 -0.445 0.000 0.880 216 E CA -0.474 55.749 56.400 -0.296 0.000 0.762 216 E CB 0.777 30.003 29.700 -0.790 0.000 1.180 216 E HN 0.265 nan 8.360 nan 0.000 0.416 217 T N 2.976 116.979 114.554 -0.918 0.000 2.527 217 T HA -0.290 4.058 4.350 -0.004 0.000 0.258 217 T C 1.625 175.998 174.700 -0.544 0.000 1.175 217 T CA 2.006 63.300 62.100 -1.343 0.000 1.168 217 T CB -0.724 67.691 68.868 -0.756 0.000 0.860 217 T HN 0.763 nan 8.240 nan 0.000 0.429 218 G N 0.648 109.263 108.800 -0.309 0.000 2.469 218 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.220 218 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.220 218 G C 1.226 176.130 174.900 0.007 0.000 1.136 218 G CA 1.264 46.284 45.100 -0.133 0.000 0.759 218 G HN 0.724 nan 8.290 nan 0.000 0.562 219 H N 0.196 119.201 119.070 -0.108 0.000 2.321 219 H HA -0.037 4.517 4.556 -0.004 0.000 0.300 219 H C 2.590 177.927 175.328 0.015 0.000 1.087 219 H CA 0.974 56.999 56.048 -0.038 0.000 1.319 219 H CB 0.232 29.989 29.762 -0.008 0.000 1.379 219 H HN 0.290 nan 8.280 nan 0.000 0.501 220 E N 1.169 121.484 120.200 0.191 0.000 2.150 220 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 220 E C 2.055 178.725 176.600 0.117 0.000 0.985 220 E CA 0.700 57.215 56.400 0.191 0.000 0.814 220 E CB -0.191 29.697 29.700 0.313 0.000 0.752 220 E HN 0.645 nan 8.360 nan 0.000 0.466 221 Q N -0.046 119.793 119.800 0.065 0.000 2.364 221 Q HA 0.013 4.351 4.340 -0.004 0.000 0.207 221 Q C 2.005 178.007 176.000 0.004 0.000 0.970 221 Q CA 0.743 56.559 55.803 0.021 0.000 0.888 221 Q CB -0.181 28.546 28.738 -0.018 0.000 0.951 221 Q HN 0.264 nan 8.270 nan 0.000 0.469 222 M N -0.572 119.033 119.600 0.008 0.000 2.394 222 M HA -0.054 4.423 4.480 -0.004 0.000 0.264 222 M C 1.680 177.982 176.300 0.004 0.000 1.073 222 M CA 0.968 56.264 55.300 -0.006 0.000 1.111 222 M CB 0.238 32.832 32.600 -0.011 0.000 1.401 222 M HN 0.185 nan 8.290 nan 0.000 0.448 223 A N -0.868 121.965 122.820 0.021 0.000 2.348 223 A HA 0.480 4.797 4.320 -0.004 0.000 0.224 223 A C 1.506 179.102 177.584 0.020 0.000 1.227 223 A CA 0.524 52.574 52.037 0.023 0.000 0.885 223 A CB -0.284 18.740 19.000 0.040 0.000 0.933 223 A HN 0.550 nan 8.150 nan 0.000 0.506 224 G N -0.551 108.258 108.800 0.015 0.000 2.143 224 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.248 224 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.248 224 G C 0.122 175.023 174.900 0.003 0.000 0.991 224 G CA 0.467 45.569 45.100 0.004 0.000 0.689 224 G HN 0.431 nan 8.290 nan 0.000 0.522 225 L N -0.221 121.017 121.223 0.026 0.000 2.454 225 L HA 0.386 4.723 4.340 -0.004 0.000 0.256 225 L C 0.835 177.715 176.870 0.015 0.000 1.136 225 L CA -0.966 53.888 54.840 0.023 0.000 0.804 225 L CB 0.591 42.689 42.059 0.066 0.000 1.181 225 L HN 0.143 nan 8.230 nan 0.000 0.469 226 N N 0.582 119.252 118.700 -0.050 0.000 2.406 226 N HA 0.007 4.744 4.740 -0.004 0.000 0.251 226 N C 0.516 176.066 175.510 0.065 0.000 1.069 226 N CA -0.045 52.948 53.050 -0.095 0.000 0.947 226 N CB 0.790 38.987 38.487 -0.483 0.000 1.111 226 N HN 0.500 nan 8.380 nan 0.000 0.497 227 F N 3.702 123.653 119.950 0.003 0.000 2.126 227 F HA -0.165 4.359 4.527 -0.004 0.000 0.299 227 F C 2.016 177.863 175.800 0.077 0.000 1.096 227 F CA 1.574 59.602 58.000 0.047 0.000 1.255 227 F CB -0.293 38.740 39.000 0.055 0.000 0.997 227 F HN 0.440 nan 8.300 nan 0.000 0.479 228 T N -0.903 113.660 114.554 0.015 0.000 2.788 228 T HA -0.196 4.152 4.350 -0.004 0.000 0.268 228 T C 1.776 176.493 174.700 0.029 0.000 1.044 228 T CA 1.732 63.819 62.100 -0.023 0.000 1.139 228 T CB -0.661 68.278 68.868 0.118 0.000 0.867 228 T HN 0.505 nan 8.240 nan 0.000 0.454 229 H N 0.259 119.274 119.070 -0.092 0.000 2.321 229 H HA -0.028 4.526 4.556 -0.004 0.000 0.300 229 H C 2.737 178.012 175.328 -0.088 0.000 1.087 229 H CA 0.833 56.833 56.048 -0.081 0.000 1.319 229 H CB -0.314 29.404 29.762 -0.074 0.000 1.379 229 H HN 0.431 nan 8.280 nan 0.000 0.501 230 G N 1.733 110.544 108.800 0.019 0.000 2.433 230 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.216 230 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.216 230 G C 1.825 176.657 174.900 -0.113 0.000 1.186 230 G CA 1.156 46.232 45.100 -0.040 0.000 0.779 230 G HN 0.520 nan 8.290 nan 0.000 0.543 231 I N -0.717 119.673 120.570 -0.300 0.000 2.315 231 I HA 0.078 4.246 4.170 -0.004 0.000 0.248 231 I C 2.853 178.940 176.117 -0.049 0.000 1.117 231 I CA 1.423 62.566 61.300 -0.262 0.000 1.404 231 I CB -0.513 37.180 38.000 -0.512 0.000 1.071 231 I HN 0.160 nan 8.210 nan 0.000 0.419 232 A N 1.067 123.894 122.820 0.011 0.000 1.873 232 A HA -0.341 3.977 4.320 -0.004 0.000 0.218 232 A C 2.497 180.204 177.584 0.204 0.000 1.193 232 A CA 2.493 54.657 52.037 0.212 0.000 0.629 232 A CB -1.101 17.997 19.000 0.165 0.000 0.826 232 A HN 0.701 nan 8.150 nan 0.000 0.447 233 Q N -0.861 118.990 119.800 0.084 0.000 2.084 233 Q HA -0.134 4.203 4.340 -0.004 0.000 0.202 233 Q C 2.234 178.366 176.000 0.221 0.000 0.978 233 Q CA 1.635 57.514 55.803 0.126 0.000 0.844 233 Q CB -0.348 28.413 28.738 0.038 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.426 234 A N 0.952 123.856 122.820 0.139 0.000 1.858 234 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 234 A C 2.060 179.751 177.584 0.179 0.000 1.190 234 A CA 1.163 53.275 52.037 0.125 0.000 0.617 234 A CB -0.912 18.123 19.000 0.057 0.000 0.827 234 A HN 0.510 nan 8.150 nan 0.000 0.443 235 L N -1.995 119.354 121.223 0.209 0.000 2.012 235 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 235 L C 2.512 179.567 176.870 0.309 0.000 1.073 235 L CA 2.280 57.289 54.840 0.281 0.000 0.748 235 L CB -0.450 41.809 42.059 0.332 0.000 0.891 235 L HN 0.801 nan 8.230 nan 0.000 0.431 236 W N 0.591 121.954 121.300 0.104 0.000 2.325 236 W HA -0.274 4.384 4.660 -0.003 0.000 0.299 236 W C 2.232 178.760 176.519 0.015 0.000 1.215 236 W CA 2.070 59.411 57.345 -0.007 0.000 1.244 236 W CB -0.166 29.234 29.460 -0.100 0.000 1.140 236 W HN 0.172 nan 8.180 nan 0.000 0.523 237 A N -0.292 122.588 122.820 0.100 0.000 2.169 237 A HA 0.059 4.377 4.320 -0.004 0.000 0.212 237 A C 0.730 178.300 177.584 -0.023 0.000 1.153 237 A CA 1.014 52.998 52.037 -0.089 0.000 0.756 237 A CB -0.537 18.487 19.000 0.039 0.000 0.813 237 A HN 0.379 nan 8.150 nan 0.000 0.471 238 E N -1.440 118.805 120.200 0.074 0.000 2.287 238 E HA -0.152 4.196 4.350 -0.004 0.000 0.229 238 E C 0.003 176.759 176.600 0.261 0.000 1.194 238 E CA 0.516 57.006 56.400 0.149 0.000 0.704 238 E CB -0.649 29.105 29.700 0.090 0.000 1.216 238 E HN 0.367 nan 8.360 nan 0.000 0.381 239 K N -0.137 120.393 120.400 0.216 0.000 2.447 239 K HA 0.171 4.489 4.320 -0.004 0.000 0.205 239 K C 0.035 176.709 176.600 0.123 0.000 1.059 239 K CA -0.341 56.016 56.287 0.116 0.000 1.065 239 K CB 0.525 33.012 32.500 -0.022 0.000 0.885 239 K HN 0.154 nan 8.250 nan 0.000 0.545 240 L N 2.249 123.643 121.223 0.284 0.000 2.404 240 L HA 0.198 4.535 4.340 -0.004 0.000 0.277 240 L C 0.243 177.433 176.870 0.534 0.000 1.184 240 L CA 0.158 55.156 54.840 0.263 0.000 1.013 240 L CB -0.351 41.793 42.059 0.141 0.000 1.318 240 L HN -0.098 nan 8.230 nan 0.000 0.435 241 F N 2.267 122.336 119.950 0.198 0.000 2.473 241 F HA 0.212 4.736 4.527 -0.005 0.000 0.294 241 F C 1.227 177.246 175.800 0.365 0.000 1.103 241 F CA 0.071 58.221 58.000 0.249 0.000 1.442 241 F CB -0.563 38.544 39.000 0.179 0.000 1.097 241 F HN 0.534 nan 8.300 nan 0.000 0.547 242 H N -1.564 117.710 119.070 0.339 0.000 2.948 242 H HA 0.531 5.084 4.556 -0.004 0.000 0.315 242 H C -1.496 173.851 175.328 0.032 0.000 1.360 242 H CA -0.801 55.388 56.048 0.235 0.000 1.125 242 H CB 2.068 31.921 29.762 0.151 0.000 1.844 242 H HN -0.034 nan 8.280 nan 0.000 0.529 243 I N 1.529 121.993 120.570 -0.177 0.000 2.827 243 I HA 0.197 4.365 4.170 -0.004 0.000 0.298 243 I C -1.529 174.554 176.117 -0.056 0.000 1.235 243 I CA -0.612 60.615 61.300 -0.122 0.000 1.021 243 I CB 2.251 40.063 38.000 -0.313 0.000 1.259 243 I HN 0.445 nan 8.210 nan 0.000 0.427 244 D N 7.277 127.681 120.400 0.006 0.000 2.425 244 D HA 0.517 5.155 4.640 -0.004 0.000 0.240 244 D C -0.954 175.243 176.300 -0.171 0.000 1.080 244 D CA 0.046 54.032 54.000 -0.024 0.000 0.836 244 D CB 1.955 42.764 40.800 0.015 0.000 1.125 244 D HN 0.285 nan 8.370 nan 0.000 0.525 245 L N 3.176 124.238 121.223 -0.268 0.000 2.317 245 L HA 0.572 4.909 4.340 -0.004 0.000 0.281 245 L C 0.321 177.189 176.870 -0.003 0.000 1.024 245 L CA -0.722 53.959 54.840 -0.264 0.000 0.810 245 L CB 1.017 42.664 42.059 -0.686 0.000 1.240 245 L HN 0.405 nan 8.230 nan 0.000 0.427 246 N N 1.212 119.989 118.700 0.128 0.000 3.395 246 N HA 0.537 5.275 4.740 -0.004 0.000 0.293 246 N C -1.051 174.515 175.510 0.094 0.000 1.489 246 N CA -0.550 52.573 53.050 0.121 0.000 0.871 246 N CB 1.019 39.517 38.487 0.019 0.000 1.649 246 N HN 0.534 nan 8.380 nan 0.000 0.501 247 G N -1.488 107.309 108.800 -0.005 0.000 2.519 247 G HA2 0.580 4.537 3.960 -0.004 0.000 0.307 247 G HA3 0.580 4.537 3.960 -0.004 0.000 0.307 247 G C -1.675 173.176 174.900 -0.082 0.000 1.266 247 G CA -0.296 44.772 45.100 -0.054 0.000 0.970 247 G HN 0.636 nan 8.290 nan 0.000 0.481 248 Q N -0.051 119.693 119.800 -0.093 0.000 2.268 248 Q HA 0.402 4.739 4.340 -0.004 0.000 0.266 248 Q C -0.759 175.182 176.000 -0.098 0.000 1.006 248 Q CA -0.519 55.214 55.803 -0.116 0.000 0.824 248 Q CB 1.479 30.147 28.738 -0.117 0.000 1.306 248 Q HN 0.526 nan 8.270 nan 0.000 0.424 249 R N 2.677 123.113 120.500 -0.107 0.000 3.070 249 R HA 0.653 4.990 4.340 -0.004 0.000 0.252 249 R C -0.057 176.198 176.300 -0.074 0.000 1.370 249 R CA 0.166 56.220 56.100 -0.076 0.000 1.482 249 R CB 0.395 30.661 30.300 -0.057 0.000 1.220 249 R HN 0.926 nan 8.270 nan 0.000 0.622 250 G N 1.513 110.274 108.800 -0.065 0.000 2.655 250 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.680 250 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.680 250 G C -0.337 174.528 174.900 -0.057 0.000 1.302 250 G CA -1.105 43.964 45.100 -0.051 0.000 0.872 250 G HN 0.394 nan 8.290 nan 0.000 0.540 251 I N 1.976 122.526 120.570 -0.034 0.000 2.329 251 I HA 0.421 4.589 4.170 -0.004 0.000 0.295 251 I C 0.842 176.950 176.117 -0.014 0.000 1.109 251 I CA 0.363 61.649 61.300 -0.024 0.000 1.297 251 I CB -0.020 37.974 38.000 -0.010 0.000 1.433 251 I HN 0.834 nan 8.210 nan 0.000 0.509 252 K N 5.219 125.600 120.400 -0.032 0.000 2.597 252 K HA 0.292 4.609 4.320 -0.004 0.000 0.278 252 K C -0.811 175.788 176.600 -0.000 0.000 0.984 252 K CA -1.052 55.247 56.287 0.019 0.000 0.775 252 K CB 0.531 33.046 32.500 0.026 0.000 1.465 252 K HN 0.210 nan 8.250 nan 0.000 0.351 253 Y N 1.365 121.663 120.300 -0.003 0.000 2.652 253 Y HA 0.091 4.639 4.550 -0.004 0.000 0.344 253 Y C -0.190 175.699 175.900 -0.020 0.000 1.254 253 Y CA -0.508 57.587 58.100 -0.007 0.000 1.480 253 Y CB -0.094 38.373 38.460 0.012 0.000 1.345 253 Y HN 0.497 nan 8.280 nan 0.000 0.617 254 D N 3.052 123.406 120.400 -0.077 0.000 2.382 254 D HA -0.023 4.614 4.640 -0.004 0.000 0.259 254 D C 0.009 176.153 176.300 -0.260 0.000 1.224 254 D CA -0.117 53.785 54.000 -0.162 0.000 0.894 254 D CB 1.189 41.947 40.800 -0.070 0.000 1.127 254 D HN 0.871 nan 8.370 nan 0.000 0.487 255 Q N 0.826 120.388 119.800 -0.396 0.000 2.250 255 Q HA -0.058 4.279 4.340 -0.004 0.000 0.200 255 Q C -0.276 175.617 176.000 -0.179 0.000 0.941 255 Q CA 0.054 55.650 55.803 -0.346 0.000 0.872 255 Q CB 0.151 28.675 28.738 -0.358 0.000 0.965 255 Q HN 0.486 nan 8.270 nan 0.000 0.480 256 D N 0.775 121.082 120.400 -0.155 0.000 2.689 256 D HA -0.158 4.480 4.640 -0.004 0.000 0.237 256 D C -0.606 175.674 176.300 -0.033 0.000 1.148 256 D CA 0.696 54.627 54.000 -0.114 0.000 0.656 256 D CB -1.326 39.349 40.800 -0.208 0.000 1.050 256 D HN 0.243 nan 8.370 nan 0.000 0.426 257 L N -1.074 120.138 121.223 -0.019 0.000 2.482 257 L HA 0.349 4.686 4.340 -0.004 0.000 0.242 257 L C 1.412 178.279 176.870 -0.005 0.000 1.210 257 L CA -0.967 53.882 54.840 0.016 0.000 0.819 257 L CB 0.265 42.327 42.059 0.005 0.000 1.203 257 L HN -0.204 nan 8.230 nan 0.000 0.495 258 V N 0.403 120.197 119.914 -0.200 0.000 2.843 258 V HA -0.086 4.031 4.120 -0.004 0.000 0.305 258 V C 0.130 176.055 176.094 -0.282 0.000 1.065 258 V CA -0.114 61.897 62.300 -0.481 0.000 1.116 258 V CB 0.632 31.878 31.823 -0.961 0.000 0.968 258 V HN 0.381 nan 8.190 nan 0.000 0.487 259 F N 3.687 123.419 119.950 -0.364 0.000 2.602 259 F HA 0.465 4.990 4.527 -0.004 0.000 0.385 259 F C 1.192 176.925 175.800 -0.112 0.000 1.063 259 F CA 1.112 59.020 58.000 -0.153 0.000 1.233 259 F CB 0.164 39.168 39.000 0.006 0.000 1.067 259 F HN 0.769 nan 8.300 nan 0.000 0.564 260 G N 4.373 112.835 108.800 -0.564 0.000 2.232 260 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.226 260 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.226 260 G C 0.850 175.717 174.900 -0.055 0.000 0.996 260 G CA 0.230 45.102 45.100 -0.380 0.000 0.626 260 G HN 0.807 nan 8.290 nan 0.000 0.509 261 H N 0.773 119.732 119.070 -0.186 0.000 2.526 261 H HA 0.385 4.939 4.556 -0.004 0.000 0.274 261 H C 1.904 177.166 175.328 -0.110 0.000 0.999 261 H CA 0.069 56.043 56.048 -0.122 0.000 1.157 261 H CB 0.692 30.403 29.762 -0.084 0.000 1.407 261 H HN 0.503 nan 8.280 nan 0.000 0.568 262 G N 0.210 108.995 108.800 -0.025 0.000 3.392 262 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.188 262 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.188 262 G C -0.418 174.438 174.900 -0.074 0.000 1.485 262 G CA -0.334 44.732 45.100 -0.058 0.000 0.943 262 G HN 0.129 nan 8.290 nan 0.000 0.627 263 D N 0.883 121.237 120.400 -0.076 0.000 2.367 263 D HA 0.082 4.719 4.640 -0.004 0.000 0.255 263 D C 1.415 177.669 176.300 -0.077 0.000 1.300 263 D CA -0.460 53.506 54.000 -0.057 0.000 0.959 263 D CB 1.046 41.827 40.800 -0.031 0.000 1.064 263 D HN 0.050 nan 8.370 nan 0.000 0.509 264 L N 4.117 125.292 121.223 -0.080 0.000 2.046 264 L HA -0.130 4.207 4.340 -0.004 0.000 0.208 264 L C 2.057 178.899 176.870 -0.045 0.000 1.077 264 L CA 1.832 56.612 54.840 -0.100 0.000 0.747 264 L CB -0.845 41.150 42.059 -0.106 0.000 0.896 264 L HN 0.365 nan 8.230 nan 0.000 0.432 265 T N -1.524 113.031 114.554 0.002 0.000 2.746 265 T HA -0.186 4.161 4.350 -0.004 0.000 0.267 265 T C 2.087 176.938 174.700 0.250 0.000 1.039 265 T CA 1.579 63.740 62.100 0.102 0.000 1.142 265 T CB -0.379 68.543 68.868 0.091 0.000 0.866 265 T HN 0.433 nan 8.240 nan 0.000 0.444 266 S N 0.758 116.560 115.700 0.169 0.000 2.382 266 S HA -0.039 4.429 4.470 -0.004 0.000 0.228 266 S C 2.386 177.106 174.600 0.200 0.000 1.027 266 S CA 1.200 59.523 58.200 0.204 0.000 0.991 266 S CB -0.492 62.788 63.200 0.134 0.000 0.823 266 S HN 0.523 nan 8.310 nan 0.000 0.469 267 A N 0.716 123.564 122.820 0.046 0.000 1.902 267 A HA -0.004 4.313 4.320 -0.004 0.000 0.217 267 A C 1.904 179.510 177.584 0.037 0.000 1.181 267 A CA 1.569 53.554 52.037 -0.087 0.000 0.623 267 A CB -1.072 17.549 19.000 -0.632 0.000 0.818 267 A HN 0.652 nan 8.150 nan 0.000 0.443 268 F N -0.096 119.783 119.950 -0.119 0.000 2.043 268 F HA -0.231 4.293 4.527 -0.004 0.000 0.297 268 F C 1.900 177.599 175.800 -0.168 0.000 1.121 268 F CA 2.048 59.928 58.000 -0.201 0.000 1.199 268 F CB -0.662 38.142 39.000 -0.326 0.000 0.968 268 F HN 0.215 nan 8.300 nan 0.000 0.478 269 F N 0.462 120.347 119.950 -0.109 0.000 2.216 269 F HA -0.148 4.376 4.527 -0.004 0.000 0.300 269 F C 2.551 178.304 175.800 -0.077 0.000 1.085 269 F CA 1.751 59.674 58.000 -0.128 0.000 1.326 269 F CB -1.339 37.682 39.000 0.034 0.000 1.027 269 F HN -0.043 nan 8.300 nan 0.000 0.497 270 T N -0.441 114.228 114.554 0.192 0.000 2.737 270 T HA -0.131 4.216 4.350 -0.004 0.000 0.265 270 T C 2.296 177.038 174.700 0.069 0.000 1.038 270 T CA 1.518 63.736 62.100 0.198 0.000 1.144 270 T CB -0.578 68.552 68.868 0.436 0.000 0.866 270 T HN 0.008 nan 8.240 nan 0.000 0.434 271 V N 1.992 121.904 119.914 -0.002 0.000 2.287 271 V HA -0.226 3.891 4.120 -0.004 0.000 0.248 271 V C 2.359 178.334 176.094 -0.199 0.000 1.053 271 V CA 2.219 64.404 62.300 -0.191 0.000 1.027 271 V CB -0.784 30.835 31.823 -0.341 0.000 0.646 271 V HN 0.549 nan 8.190 nan 0.000 0.447 272 D N 0.001 120.228 120.400 -0.287 0.000 2.106 272 D HA -0.222 4.415 4.640 -0.004 0.000 0.191 272 D C 2.019 178.242 176.300 -0.128 0.000 0.997 272 D CA 1.653 55.510 54.000 -0.239 0.000 0.834 272 D CB -0.228 40.369 40.800 -0.339 0.000 0.956 272 D HN 0.257 nan 8.370 nan 0.000 0.448 273 L N 0.475 121.636 121.223 -0.105 0.000 2.017 273 L HA -0.070 4.267 4.340 -0.004 0.000 0.208 273 L C 2.073 178.855 176.870 -0.147 0.000 1.073 273 L CA 1.636 56.365 54.840 -0.185 0.000 0.745 273 L CB -1.187 40.763 42.059 -0.181 0.000 0.894 273 L HN 0.295 nan 8.230 nan 0.000 0.432 274 L N -0.655 120.541 121.223 -0.046 0.000 2.056 274 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 274 L C 2.659 179.568 176.870 0.066 0.000 1.078 274 L CA 0.969 55.846 54.840 0.062 0.000 0.749 274 L CB -0.638 41.524 42.059 0.171 0.000 0.901 274 L HN 0.237 nan 8.230 nan 0.000 0.433 275 E N 0.151 120.368 120.200 0.029 0.000 2.033 275 E HA -0.081 4.267 4.350 -0.004 0.000 0.189 275 E C 1.914 178.506 176.600 -0.012 0.000 0.979 275 E CA 0.981 57.395 56.400 0.025 0.000 0.802 275 E CB -0.278 29.436 29.700 0.022 0.000 0.763 275 E HN 0.448 nan 8.360 nan 0.000 0.449 276 N N -0.033 118.641 118.700 -0.043 0.000 2.395 276 N HA 0.046 4.784 4.740 -0.004 0.000 0.175 276 N C 1.218 176.686 175.510 -0.070 0.000 1.029 276 N CA 0.993 54.016 53.050 -0.045 0.000 0.897 276 N CB 0.544 39.003 38.487 -0.047 0.000 0.991 276 N HN 0.209 nan 8.380 nan 0.000 0.441 277 G N 0.707 109.413 108.800 -0.157 0.000 2.525 277 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.248 277 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.248 277 G C -0.847 173.825 174.900 -0.380 0.000 1.238 277 G CA -0.407 44.517 45.100 -0.294 0.000 0.926 277 G HN 0.133 nan 8.290 nan 0.000 0.574 278 F N 1.712 121.697 119.950 0.058 0.000 2.404 278 F HA 0.540 5.064 4.527 -0.004 0.000 0.339 278 F C -0.640 175.197 175.800 0.062 0.000 1.105 278 F CA -1.498 56.532 58.000 0.051 0.000 1.087 278 F CB 1.521 40.553 39.000 0.053 0.000 1.143 278 F HN 0.176 nan 8.300 nan 0.000 0.491 279 P HA -0.196 nan 4.420 nan 0.000 0.217 279 P C 0.650 178.117 177.300 0.278 0.000 1.151 279 P CA 1.536 64.749 63.100 0.190 0.000 0.849 279 P CB 0.231 31.955 31.700 0.040 0.000 0.787 280 N N -1.339 117.510 118.700 0.247 0.000 2.236 280 N HA 0.187 4.925 4.740 -0.004 0.000 0.196 280 N C 0.747 176.363 175.510 0.176 0.000 1.114 280 N CA 0.865 54.052 53.050 0.228 0.000 0.859 280 N CB 0.633 39.229 38.487 0.183 0.000 0.982 280 N HN 0.136 nan 8.380 nan 0.000 0.493 281 G N -0.443 108.478 108.800 0.201 0.000 2.692 281 G HA2 0.246 4.203 3.960 -0.004 0.000 0.686 281 G HA3 0.246 4.203 3.960 -0.004 0.000 0.686 281 G C -0.081 174.936 174.900 0.195 0.000 1.243 281 G CA -0.513 44.693 45.100 0.176 0.000 0.782 281 G HN 0.588 nan 8.290 nan 0.000 0.625 282 G N 1.020 109.944 108.800 0.206 0.000 2.347 282 G HA2 0.696 4.653 3.960 -0.004 0.000 0.224 282 G HA3 0.696 4.653 3.960 -0.004 0.000 0.224 282 G C -2.846 172.205 174.900 0.251 0.000 1.318 282 G CA 0.505 45.724 45.100 0.200 0.000 1.016 282 G HN 1.419 nan 8.290 nan 0.000 0.469 283 P HA 0.510 nan 4.420 nan 0.000 0.272 283 P C -0.910 176.563 177.300 0.290 0.000 1.230 283 P CA -0.038 63.231 63.100 0.281 0.000 0.788 283 P CB 0.827 32.680 31.700 0.256 0.000 0.949 284 K N 0.958 121.460 120.400 0.171 0.000 2.469 284 K HA 0.290 4.607 4.320 -0.004 0.000 0.254 284 K C -1.404 175.276 176.600 0.134 0.000 0.939 284 K CA -0.690 55.660 56.287 0.104 0.000 0.812 284 K CB 2.390 34.921 32.500 0.051 0.000 1.301 284 K HN 0.482 nan 8.250 nan 0.000 0.433 285 Y N 0.800 121.104 120.300 0.008 0.000 2.353 285 Y HA 0.205 4.753 4.550 -0.004 0.000 0.340 285 Y C 0.381 176.275 175.900 -0.009 0.000 0.972 285 Y CA 0.198 58.304 58.100 0.011 0.000 1.157 285 Y CB 1.541 40.006 38.460 0.008 0.000 1.157 285 Y HN 0.566 nan 8.280 nan 0.000 0.495 286 T N 4.890 119.084 114.554 -0.599 0.000 3.174 286 T HA 0.310 4.658 4.350 -0.004 0.000 0.269 286 T C 0.593 174.896 174.700 -0.661 0.000 1.017 286 T CA 0.375 62.175 62.100 -0.499 0.000 0.899 286 T CB -0.659 68.068 68.868 -0.235 0.000 1.077 286 T HN 0.927 nan 8.240 nan 0.000 0.552 287 G N 2.308 110.343 108.800 -1.276 0.000 2.509 287 G HA2 0.560 4.518 3.960 -0.004 0.000 0.269 287 G HA3 0.560 4.518 3.960 -0.004 0.000 0.269 287 G C -2.612 172.026 174.900 -0.435 0.000 1.416 287 G CA -1.061 43.609 45.100 -0.716 0.000 1.052 287 G HN 0.148 nan 8.290 nan 0.000 0.542 288 P HA 0.396 nan 4.420 nan 0.000 0.277 288 P C -1.003 176.223 177.300 -0.123 0.000 1.240 288 P CA -0.591 62.418 63.100 -0.151 0.000 0.798 288 P CB 1.094 32.747 31.700 -0.079 0.000 0.979 289 R N 0.949 121.338 120.500 -0.185 0.000 2.369 289 R HA 0.283 4.620 4.340 -0.004 0.000 0.310 289 R C 0.221 176.179 176.300 -0.569 0.000 1.141 289 R CA -0.172 55.710 56.100 -0.363 0.000 1.116 289 R CB -0.664 29.390 30.300 -0.411 0.000 1.135 289 R HN 0.528 nan 8.270 nan 0.000 0.529 290 H N 3.286 121.956 119.070 -0.665 0.000 2.489 290 H HA 0.245 4.798 4.556 -0.004 0.000 0.322 290 H C -0.823 174.062 175.328 -0.738 0.000 1.091 290 H CA -0.647 55.059 56.048 -0.571 0.000 1.291 290 H CB 0.675 30.315 29.762 -0.204 0.000 1.436 290 H HN 0.286 nan 8.280 nan 0.000 0.480 291 F N 3.524 123.006 119.950 -0.781 0.000 2.361 291 F HA 0.104 4.629 4.527 -0.004 0.000 0.364 291 F C 0.447 175.863 175.800 -0.640 0.000 1.120 291 F CA -0.809 56.768 58.000 -0.705 0.000 1.102 291 F CB 0.920 39.413 39.000 -0.844 0.000 1.183 291 F HN 0.494 nan 8.300 nan 0.000 0.476 292 D N 4.723 124.987 120.400 -0.227 0.000 2.479 292 D HA 0.182 4.819 4.640 -0.004 0.000 0.247 292 D C -1.029 175.299 176.300 0.046 0.000 1.119 292 D CA -0.087 53.845 54.000 -0.113 0.000 0.922 292 D CB 0.126 40.943 40.800 0.029 0.000 1.014 292 D HN 0.379 nan 8.370 nan 0.000 0.510 293 Y N -0.064 120.140 120.300 -0.160 0.000 2.805 293 Y HA 0.698 5.245 4.550 -0.004 0.000 0.323 293 Y C -1.453 174.353 175.900 -0.156 0.000 1.279 293 Y CA -1.371 56.643 58.100 -0.144 0.000 1.103 293 Y CB 1.158 39.545 38.460 -0.121 0.000 1.324 293 Y HN -0.114 nan 8.280 nan 0.000 0.498 294 K N 1.764 121.780 120.400 -0.640 0.000 2.535 294 K HA 0.421 4.738 4.320 -0.004 0.000 0.250 294 K C -3.119 173.269 176.600 -0.352 0.000 0.948 294 K CA -1.990 53.901 56.287 -0.659 0.000 0.796 294 K CB 2.356 34.330 32.500 -0.876 0.000 1.216 294 K HN 0.387 nan 8.250 nan 0.000 0.432 295 P HA 0.055 nan 4.420 nan 0.000 0.271 295 P C -0.753 176.659 177.300 0.188 0.000 1.226 295 P CA -0.202 62.912 63.100 0.024 0.000 0.765 295 P CB 0.729 32.389 31.700 -0.066 0.000 0.835 296 S N 3.026 118.821 115.700 0.158 0.000 2.558 296 S HA -0.070 4.397 4.470 -0.004 0.000 0.293 296 S C 1.687 176.375 174.600 0.146 0.000 1.292 296 S CA -0.270 58.046 58.200 0.193 0.000 1.063 296 S CB 0.201 63.479 63.200 0.130 0.000 0.831 296 S HN 0.538 nan 8.310 nan 0.000 0.499 297 R N 1.908 122.516 120.500 0.181 0.000 2.193 297 R HA -0.127 4.211 4.340 -0.004 0.000 0.229 297 R C 1.717 177.998 176.300 -0.031 0.000 1.110 297 R CA 1.859 57.960 56.100 0.001 0.000 0.988 297 R CB -1.177 29.096 30.300 -0.046 0.000 0.871 297 R HN 0.737 nan 8.270 nan 0.000 0.458 298 T N -2.322 112.239 114.554 0.012 0.000 3.035 298 T HA -0.026 4.322 4.350 -0.004 0.000 0.268 298 T C -0.031 174.660 174.700 -0.015 0.000 1.109 298 T CA 0.538 62.638 62.100 0.001 0.000 1.119 298 T CB -0.104 68.778 68.868 0.023 0.000 0.900 298 T HN 0.169 nan 8.240 nan 0.000 0.503 299 D N 0.921 121.305 120.400 -0.027 0.000 2.163 299 D HA 0.618 5.255 4.640 -0.004 0.000 0.248 299 D C 0.683 176.926 176.300 -0.095 0.000 1.035 299 D CA -0.253 53.724 54.000 -0.039 0.000 0.872 299 D CB 1.371 42.158 40.800 -0.022 0.000 1.183 299 D HN 0.316 nan 8.370 nan 0.000 0.445 300 G N -0.069 108.692 108.800 -0.066 0.000 2.508 300 G HA2 0.015 3.972 3.960 -0.004 0.000 0.278 300 G HA3 0.015 3.972 3.960 -0.004 0.000 0.278 300 G C 0.241 175.069 174.900 -0.121 0.000 1.389 300 G CA -0.118 44.940 45.100 -0.069 0.000 1.050 300 G HN 0.495 nan 8.290 nan 0.000 0.522 301 Y N -0.634 119.645 120.300 -0.034 0.000 2.421 301 Y HA -0.061 4.487 4.550 -0.004 0.000 0.292 301 Y C 2.617 178.511 175.900 -0.010 0.000 1.136 301 Y CA 1.476 59.535 58.100 -0.070 0.000 1.255 301 Y CB 0.171 38.650 38.460 0.033 0.000 0.991 301 Y HN 0.342 nan 8.280 nan 0.000 0.552 302 D N -1.023 119.496 120.400 0.198 0.000 2.144 302 D HA -0.127 4.510 4.640 -0.004 0.000 0.200 302 D C 2.402 178.773 176.300 0.117 0.000 0.978 302 D CA 1.411 55.528 54.000 0.195 0.000 0.833 302 D CB -0.649 40.237 40.800 0.144 0.000 0.961 302 D HN 0.392 nan 8.370 nan 0.000 0.470 303 G N 0.466 109.286 108.800 0.034 0.000 2.402 303 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.216 303 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.216 303 G C 1.851 176.713 174.900 -0.062 0.000 1.162 303 G CA 0.820 45.919 45.100 -0.002 0.000 0.777 303 G HN 0.223 nan 8.290 nan 0.000 0.539 304 V N 0.025 119.809 119.914 -0.216 0.000 2.233 304 V HA -0.224 3.893 4.120 -0.004 0.000 0.247 304 V C 2.478 178.360 176.094 -0.354 0.000 1.050 304 V CA 2.086 64.131 62.300 -0.425 0.000 1.010 304 V CB -0.846 30.510 31.823 -0.778 0.000 0.637 304 V HN 0.652 nan 8.190 nan 0.000 0.444 305 W N -0.124 121.228 121.300 0.086 0.000 2.425 305 W HA -0.068 4.589 4.660 -0.004 0.000 0.277 305 W C 2.261 178.793 176.519 0.021 0.000 1.231 305 W CA 0.534 57.903 57.345 0.040 0.000 1.248 305 W CB -0.482 29.006 29.460 0.046 0.000 1.117 305 W HN 0.232 nan 8.180 nan 0.000 0.568 306 D N 0.197 120.701 120.400 0.173 0.000 2.117 306 D HA -0.189 4.448 4.640 -0.004 0.000 0.197 306 D C 2.360 178.695 176.300 0.058 0.000 0.987 306 D CA 2.155 56.219 54.000 0.107 0.000 0.829 306 D CB -0.816 40.035 40.800 0.084 0.000 0.961 306 D HN 0.143 nan 8.370 nan 0.000 0.460 307 S N 0.763 116.492 115.700 0.050 0.000 2.356 307 S HA -0.127 4.340 4.470 -0.004 0.000 0.223 307 S C 2.216 176.785 174.600 -0.052 0.000 1.032 307 S CA 1.526 59.740 58.200 0.022 0.000 1.005 307 S CB -0.407 62.888 63.200 0.157 0.000 0.867 307 S HN 0.211 nan 8.310 nan 0.000 0.449 308 A N 2.028 124.876 122.820 0.047 0.000 1.902 308 A HA -0.068 4.249 4.320 -0.004 0.000 0.217 308 A C 2.304 179.873 177.584 -0.024 0.000 1.181 308 A CA 1.691 53.726 52.037 -0.005 0.000 0.623 308 A CB -0.725 18.215 19.000 -0.100 0.000 0.818 308 A HN 0.597 nan 8.150 nan 0.000 0.443 309 K N -0.598 119.805 120.400 0.006 0.000 2.009 309 K HA -0.121 4.196 4.320 -0.004 0.000 0.210 309 K C 2.316 178.881 176.600 -0.058 0.000 1.049 309 K CA 1.233 57.527 56.287 0.012 0.000 0.929 309 K CB -0.340 32.190 32.500 0.048 0.000 0.714 309 K HN 0.437 nan 8.250 nan 0.000 0.440 310 A N 1.854 124.619 122.820 -0.092 0.000 1.978 310 A HA -0.198 4.120 4.320 -0.004 0.000 0.220 310 A C 1.761 179.172 177.584 -0.288 0.000 1.170 310 A CA 1.549 53.508 52.037 -0.130 0.000 0.636 310 A CB -0.526 18.422 19.000 -0.086 0.000 0.810 310 A HN 0.332 nan 8.150 nan 0.000 0.448 311 N N -0.327 118.060 118.700 -0.523 0.000 2.084 311 N HA -0.151 4.586 4.740 -0.004 0.000 0.190 311 N C 1.856 176.833 175.510 -0.889 0.000 1.030 311 N CA 1.880 54.349 53.050 -0.968 0.000 0.849 311 N CB -0.325 37.150 38.487 -1.686 0.000 1.012 311 N HN 0.545 nan 8.380 nan 0.000 0.423 312 M N 0.533 119.731 119.600 -0.670 0.000 2.099 312 M HA -0.077 4.401 4.480 -0.004 0.000 0.262 312 M C 2.323 178.537 176.300 -0.144 0.000 1.067 312 M CA 1.085 56.072 55.300 -0.523 0.000 1.124 312 M CB -0.234 32.237 32.600 -0.214 0.000 1.353 312 M HN 0.011 nan 8.290 nan 0.000 0.410 313 S N 0.415 116.076 115.700 -0.066 0.000 2.353 313 S HA -0.123 4.344 4.470 -0.004 0.000 0.222 313 S C 1.930 176.569 174.600 0.064 0.000 1.035 313 S CA 1.252 59.469 58.200 0.029 0.000 1.025 313 S CB -0.202 63.010 63.200 0.019 0.000 0.902 313 S HN 0.351 nan 8.310 nan 0.000 0.440 314 M N 0.118 119.737 119.600 0.032 0.000 2.073 314 M HA -0.132 4.346 4.480 -0.004 0.000 0.258 314 M C 2.039 178.454 176.300 0.192 0.000 1.070 314 M CA 1.656 56.999 55.300 0.072 0.000 1.103 314 M CB -1.394 31.223 32.600 0.029 0.000 1.321 314 M HN 0.378 nan 8.290 nan 0.000 0.405 315 Y N 0.960 121.352 120.300 0.153 0.000 2.165 315 Y HA -0.205 4.342 4.550 -0.004 0.000 0.286 315 Y C 2.230 178.274 175.900 0.240 0.000 1.155 315 Y CA 1.703 59.973 58.100 0.284 0.000 1.164 315 Y CB -0.450 38.161 38.460 0.251 0.000 0.978 315 Y HN 0.128 nan 8.280 nan 0.000 0.513 316 L N -0.982 120.504 121.223 0.438 0.000 2.093 316 L HA -0.233 4.104 4.340 -0.004 0.000 0.208 316 L C 2.418 179.409 176.870 0.201 0.000 1.085 316 L CA 0.933 55.979 54.840 0.344 0.000 0.755 316 L CB -0.657 41.591 42.059 0.315 0.000 0.904 316 L HN 0.241 nan 8.230 nan 0.000 0.435 317 L N -0.467 120.847 121.223 0.152 0.000 1.989 317 L HA -0.254 4.083 4.340 -0.004 0.000 0.211 317 L C 2.561 179.493 176.870 0.103 0.000 1.071 317 L CA 1.445 56.347 54.840 0.103 0.000 0.749 317 L CB -0.552 41.549 42.059 0.070 0.000 0.890 317 L HN 0.271 nan 8.230 nan 0.000 0.431 318 L N -0.231 121.050 121.223 0.096 0.000 2.046 318 L HA -0.251 4.087 4.340 -0.004 0.000 0.208 318 L C 2.735 179.637 176.870 0.053 0.000 1.077 318 L CA 1.349 56.247 54.840 0.098 0.000 0.747 318 L CB -0.532 41.552 42.059 0.041 0.000 0.896 318 L HN 0.272 nan 8.230 nan 0.000 0.432 319 K N 0.300 120.710 120.400 0.016 0.000 2.074 319 K HA -0.277 4.040 4.320 -0.004 0.000 0.209 319 K C 2.084 178.722 176.600 0.064 0.000 1.048 319 K CA 1.870 58.169 56.287 0.020 0.000 0.926 319 K CB -0.051 32.529 32.500 0.134 0.000 0.713 319 K HN 0.294 nan 8.250 nan 0.000 0.444 320 E N 0.361 120.621 120.200 0.100 0.000 2.031 320 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 320 E C 2.050 178.729 176.600 0.131 0.000 0.994 320 E CA 1.293 57.756 56.400 0.105 0.000 0.800 320 E CB 0.093 29.855 29.700 0.104 0.000 0.752 320 E HN 0.288 nan 8.360 nan 0.000 0.447 321 R N -0.155 120.447 120.500 0.169 0.000 2.115 321 R HA -0.047 4.290 4.340 -0.004 0.000 0.230 321 R C 2.288 178.797 176.300 0.349 0.000 1.111 321 R CA 0.990 57.243 56.100 0.255 0.000 0.976 321 R CB -0.166 30.267 30.300 0.221 0.000 0.870 321 R HN 0.141 nan 8.270 nan 0.000 0.445 322 A N 0.805 123.759 122.820 0.222 0.000 2.016 322 A HA -0.009 4.308 4.320 -0.004 0.000 0.217 322 A C 2.045 179.672 177.584 0.071 0.000 1.162 322 A CA 0.771 52.820 52.037 0.021 0.000 0.662 322 A CB -0.205 18.562 19.000 -0.389 0.000 0.812 322 A HN 0.141 nan 8.150 nan 0.000 0.450 323 L N -0.978 120.282 121.223 0.062 0.000 2.095 323 L HA -0.077 4.260 4.340 -0.004 0.000 0.204 323 L C 3.057 179.952 176.870 0.041 0.000 1.080 323 L CA 0.923 55.786 54.840 0.038 0.000 0.759 323 L CB -0.516 41.567 42.059 0.040 0.000 0.914 323 L HN 0.387 nan 8.230 nan 0.000 0.439 324 A N 0.099 122.971 122.820 0.086 0.000 1.902 324 A HA -0.265 4.053 4.320 -0.004 0.000 0.217 324 A C 2.172 179.696 177.584 -0.101 0.000 1.181 324 A CA 1.489 53.580 52.037 0.089 0.000 0.623 324 A CB -0.806 18.322 19.000 0.213 0.000 0.818 324 A HN 0.390 nan 8.150 nan 0.000 0.443 325 F N 0.985 120.685 119.950 -0.416 0.000 2.046 325 F HA -0.204 4.321 4.527 -0.004 0.000 0.297 325 F C 2.279 177.892 175.800 -0.312 0.000 1.123 325 F CA 2.086 59.665 58.000 -0.702 0.000 1.199 325 F CB -0.280 38.611 39.000 -0.181 0.000 0.972 325 F HN 0.075 nan 8.300 nan 0.000 0.474 326 R N 0.664 120.933 120.500 -0.385 0.000 2.115 326 R HA 0.082 4.420 4.340 -0.004 0.000 0.226 326 R C 2.301 178.480 176.300 -0.202 0.000 1.100 326 R CA 1.058 56.918 56.100 -0.400 0.000 0.980 326 R CB -1.708 28.462 30.300 -0.216 0.000 0.875 326 R HN 0.438 nan 8.270 nan 0.000 0.445 327 A N 1.205 123.954 122.820 -0.119 0.000 2.066 327 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 327 A C 0.671 178.236 177.584 -0.031 0.000 1.157 327 A CA 0.301 52.309 52.037 -0.049 0.000 0.670 327 A CB -0.287 18.707 19.000 -0.010 0.000 0.804 327 A HN 0.133 nan 8.150 nan 0.000 0.453 328 D N -0.247 120.124 120.400 -0.050 0.000 2.401 328 D HA 0.173 4.811 4.640 -0.004 0.000 0.254 328 D C -1.677 174.636 176.300 0.022 0.000 1.192 328 D CA -1.945 52.070 54.000 0.025 0.000 0.885 328 D CB 1.058 41.925 40.800 0.112 0.000 1.147 328 D HN -0.008 nan 8.370 nan 0.000 0.478 329 P HA -0.149 nan 4.420 nan 0.000 0.216 329 P C 0.844 178.179 177.300 0.058 0.000 1.153 329 P CA 1.256 64.381 63.100 0.042 0.000 0.858 329 P CB 0.274 32.000 31.700 0.042 0.000 0.789 330 E N -0.982 119.266 120.200 0.080 0.000 2.150 330 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 330 E C 1.884 178.547 176.600 0.105 0.000 0.985 330 E CA 0.821 57.278 56.400 0.094 0.000 0.814 330 E CB -0.372 29.395 29.700 0.112 0.000 0.752 330 E HN 0.070 nan 8.360 nan 0.000 0.466 331 V N 1.195 121.163 119.914 0.090 0.000 2.323 331 V HA -0.260 3.858 4.120 -0.004 0.000 0.244 331 V C 2.244 178.360 176.094 0.036 0.000 1.041 331 V CA 1.644 63.971 62.300 0.046 0.000 1.025 331 V CB -0.450 31.294 31.823 -0.131 0.000 0.656 331 V HN 0.241 nan 8.190 nan 0.000 0.451 332 Q N -0.229 119.599 119.800 0.045 0.000 2.061 332 Q HA -0.311 4.026 4.340 -0.004 0.000 0.204 332 Q C 2.314 178.433 176.000 0.199 0.000 0.984 332 Q CA 2.227 58.115 55.803 0.143 0.000 0.846 332 Q CB -0.207 28.583 28.738 0.086 0.000 0.902 332 Q HN 0.716 nan 8.270 nan 0.000 0.421 333 E N 0.729 121.005 120.200 0.128 0.000 2.058 333 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 333 E C 1.793 178.465 176.600 0.119 0.000 0.997 333 E CA 1.589 58.056 56.400 0.112 0.000 0.801 333 E CB -0.312 29.435 29.700 0.077 0.000 0.746 333 E HN 0.324 nan 8.360 nan 0.000 0.450 334 A N 0.495 123.381 122.820 0.111 0.000 1.908 334 A HA -0.211 4.106 4.320 -0.004 0.000 0.218 334 A C 2.377 180.025 177.584 0.107 0.000 1.181 334 A CA 2.086 54.188 52.037 0.108 0.000 0.627 334 A CB -0.679 18.399 19.000 0.130 0.000 0.818 334 A HN 0.419 nan 8.150 nan 0.000 0.445 335 M N -1.005 118.657 119.600 0.103 0.000 2.080 335 M HA -0.187 4.290 4.480 -0.004 0.000 0.260 335 M C 2.338 178.657 176.300 0.031 0.000 1.068 335 M CA 2.071 57.377 55.300 0.011 0.000 1.109 335 M CB -0.302 32.242 32.600 -0.094 0.000 1.342 335 M HN 0.434 nan 8.290 nan 0.000 0.405 336 K N -0.305 120.247 120.400 0.254 0.000 2.026 336 K HA -0.136 4.181 4.320 -0.004 0.000 0.208 336 K C 1.831 178.527 176.600 0.159 0.000 1.048 336 K CA 1.856 58.340 56.287 0.329 0.000 0.929 336 K CB -0.107 32.562 32.500 0.282 0.000 0.713 336 K HN 0.270 nan 8.250 nan 0.000 0.439 337 T N 0.611 115.225 114.554 0.099 0.000 2.720 337 T HA -0.098 4.250 4.350 -0.004 0.000 0.268 337 T C 1.825 176.527 174.700 0.004 0.000 1.037 337 T CA 1.782 63.904 62.100 0.036 0.000 1.144 337 T CB -0.161 68.719 68.868 0.021 0.000 0.864 337 T HN 0.208 nan 8.240 nan 0.000 0.444 338 S N -0.060 115.654 115.700 0.023 0.000 2.561 338 S HA 0.294 4.762 4.470 -0.004 0.000 0.225 338 S C 1.736 176.414 174.600 0.131 0.000 0.977 338 S CA 0.585 58.785 58.200 0.001 0.000 0.926 338 S CB -0.138 63.094 63.200 0.053 0.000 0.769 338 S HN 0.793 nan 8.310 nan 0.000 0.533 339 G N 0.777 109.647 108.800 0.118 0.000 2.132 339 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.234 339 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.234 339 G C 0.708 175.655 174.900 0.078 0.000 0.989 339 G CA 0.264 45.453 45.100 0.148 0.000 0.676 339 G HN 0.381 nan 8.290 nan 0.000 0.522 340 V N -0.343 119.531 119.914 -0.068 0.000 2.343 340 V HA -0.111 4.007 4.120 -0.004 0.000 0.247 340 V C 2.460 178.394 176.094 -0.267 0.000 1.051 340 V CA 2.600 64.753 62.300 -0.244 0.000 1.036 340 V CB -0.691 30.894 31.823 -0.396 0.000 0.654 340 V HN 0.398 nan 8.190 nan 0.000 0.451 341 F N 0.367 120.362 119.950 0.075 0.000 2.234 341 F HA -0.018 4.506 4.527 -0.005 0.000 0.296 341 F C 2.430 178.264 175.800 0.056 0.000 1.089 341 F CA 1.237 59.271 58.000 0.057 0.000 1.343 341 F CB -0.740 38.287 39.000 0.046 0.000 1.040 341 F HN 0.139 nan 8.300 nan 0.000 0.498 342 E N 0.582 120.905 120.200 0.206 0.000 2.171 342 E HA -0.251 4.096 4.350 -0.004 0.000 0.197 342 E C 2.121 178.784 176.600 0.106 0.000 0.997 342 E CA 0.864 57.351 56.400 0.145 0.000 0.810 342 E CB -0.257 29.527 29.700 0.140 0.000 0.738 342 E HN 0.317 nan 8.360 nan 0.000 0.467 343 L N -0.122 121.149 121.223 0.080 0.000 2.275 343 L HA -0.005 4.332 4.340 -0.004 0.000 0.215 343 L C 2.028 178.918 176.870 0.034 0.000 1.119 343 L CA 1.845 56.710 54.840 0.042 0.000 0.790 343 L CB -0.466 41.598 42.059 0.008 0.000 0.919 343 L HN 0.178 nan 8.230 nan 0.000 0.443 344 G N -1.269 107.567 108.800 0.061 0.000 2.448 344 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.218 344 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.218 344 G C 0.526 175.463 174.900 0.062 0.000 1.135 344 G CA -0.060 45.081 45.100 0.068 0.000 0.784 344 G HN 0.461 nan 8.290 nan 0.000 0.543 345 E N 1.252 121.491 120.200 0.065 0.000 2.338 345 E HA 0.356 4.704 4.350 -0.004 0.000 0.272 345 E C 0.542 177.166 176.600 0.039 0.000 1.029 345 E CA -0.272 56.160 56.400 0.053 0.000 0.872 345 E CB 0.841 30.575 29.700 0.057 0.000 1.015 345 E HN 0.224 nan 8.360 nan 0.000 0.417 346 T N 0.068 114.641 114.554 0.031 0.000 2.855 346 T HA -0.008 4.340 4.350 -0.004 0.000 0.314 346 T C 1.077 175.789 174.700 0.021 0.000 1.077 346 T CA -0.393 61.721 62.100 0.023 0.000 1.095 346 T CB 1.040 69.920 68.868 0.020 0.000 0.987 346 T HN 0.355 nan 8.240 nan 0.000 0.546 347 T N 1.393 115.954 114.554 0.012 0.000 2.812 347 T HA 0.129 4.477 4.350 -0.004 0.000 0.264 347 T C 0.812 175.515 174.700 0.005 0.000 1.042 347 T CA 0.713 62.816 62.100 0.006 0.000 1.140 347 T CB -0.303 68.561 68.868 -0.008 0.000 0.870 347 T HN 0.433 nan 8.240 nan 0.000 0.445 348 L N 2.150 123.375 121.223 0.003 0.000 2.357 348 L HA 0.360 4.697 4.340 -0.004 0.000 0.273 348 L C 0.261 177.136 176.870 0.009 0.000 1.080 348 L CA -0.993 53.849 54.840 0.003 0.000 0.803 348 L CB 0.608 42.665 42.059 -0.003 0.000 1.174 348 L HN 0.119 nan 8.230 nan 0.000 0.443 349 N N 1.121 119.828 118.700 0.010 0.000 2.467 349 N HA 0.259 4.996 4.740 -0.004 0.000 0.262 349 N C -0.121 175.395 175.510 0.010 0.000 1.234 349 N CA -0.394 52.664 53.050 0.013 0.000 0.952 349 N CB 1.135 39.632 38.487 0.016 0.000 1.158 349 N HN 0.682 nan 8.380 nan 0.000 0.463 350 A N 0.242 123.069 122.820 0.011 0.000 2.566 350 A HA 0.379 4.697 4.320 -0.004 0.000 0.245 350 A C 1.420 179.008 177.584 0.007 0.000 1.056 350 A CA 0.717 52.759 52.037 0.008 0.000 0.757 350 A CB -0.868 18.137 19.000 0.009 0.000 0.979 350 A HN 0.950 nan 8.150 nan 0.000 0.508 351 G N 1.291 110.094 108.800 0.005 0.000 2.245 351 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.264 351 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.264 351 G C 0.288 175.190 174.900 0.003 0.000 0.985 351 G CA 0.661 45.763 45.100 0.003 0.000 0.625 351 G HN 1.091 nan 8.290 nan 0.000 0.536 352 E N 1.449 121.651 120.200 0.003 0.000 2.360 352 E HA 0.482 4.829 4.350 -0.004 0.000 0.269 352 E C 1.034 177.633 176.600 -0.003 0.000 1.022 352 E CA 0.319 56.720 56.400 0.001 0.000 0.887 352 E CB 0.385 30.087 29.700 0.003 0.000 0.990 352 E HN 0.545 nan 8.360 nan 0.000 0.426 353 S N 2.934 118.631 115.700 -0.005 0.000 2.730 353 S HA 0.511 4.978 4.470 -0.004 0.000 0.284 353 S C 1.059 175.650 174.600 -0.015 0.000 1.153 353 S CA -0.230 57.964 58.200 -0.009 0.000 0.995 353 S CB 1.599 64.794 63.200 -0.008 0.000 1.058 353 S HN 0.607 nan 8.310 nan 0.000 0.552 354 A N 1.231 124.039 122.820 -0.021 0.000 1.883 354 A HA 0.116 4.434 4.320 -0.004 0.000 0.217 354 A C 2.441 180.005 177.584 -0.032 0.000 1.186 354 A CA 2.173 54.191 52.037 -0.032 0.000 0.624 354 A CB -1.889 17.090 19.000 -0.035 0.000 0.822 354 A HN 1.429 nan 8.150 nan 0.000 0.444 355 A N 0.411 123.217 122.820 -0.022 0.000 1.869 355 A HA -0.306 4.011 4.320 -0.004 0.000 0.218 355 A C 1.791 179.368 177.584 -0.011 0.000 1.203 355 A CA 2.226 54.253 52.037 -0.017 0.000 0.638 355 A CB -0.973 18.021 19.000 -0.010 0.000 0.831 355 A HN 0.525 nan 8.150 nan 0.000 0.450 356 D N -0.370 120.026 120.400 -0.007 0.000 2.127 356 D HA -0.199 4.438 4.640 -0.004 0.000 0.190 356 D C 1.920 178.221 176.300 0.001 0.000 1.000 356 D CA 1.757 55.758 54.000 0.001 0.000 0.839 356 D CB -0.811 39.990 40.800 0.002 0.000 0.955 356 D HN 0.434 nan 8.370 nan 0.000 0.446 357 L N 0.097 121.314 121.223 -0.009 0.000 2.012 357 L HA -0.169 4.168 4.340 -0.004 0.000 0.210 357 L C 2.349 179.208 176.870 -0.018 0.000 1.073 357 L CA 1.647 56.478 54.840 -0.014 0.000 0.748 357 L CB -0.501 41.539 42.059 -0.031 0.000 0.891 357 L HN -0.013 nan 8.230 nan 0.000 0.431 358 M N 0.396 119.972 119.600 -0.040 0.000 2.110 358 M HA -0.299 4.179 4.480 -0.004 0.000 0.257 358 M C 1.884 178.192 176.300 0.013 0.000 1.071 358 M CA 2.558 57.825 55.300 -0.055 0.000 1.096 358 M CB -0.938 31.628 32.600 -0.056 0.000 1.300 358 M HN 0.713 nan 8.290 nan 0.000 0.411 359 N N -0.333 118.381 118.700 0.024 0.000 2.449 359 N HA -0.094 4.643 4.740 -0.004 0.000 0.191 359 N C -0.222 175.321 175.510 0.055 0.000 1.161 359 N CA 0.175 53.252 53.050 0.045 0.000 0.863 359 N CB -0.134 38.370 38.487 0.028 0.000 0.980 359 N HN 0.174 nan 8.380 nan 0.000 0.458 360 D N 0.846 121.281 120.400 0.059 0.000 2.393 360 D HA 0.097 4.734 4.640 -0.004 0.000 0.232 360 D C 0.813 177.175 176.300 0.103 0.000 1.192 360 D CA -0.279 53.761 54.000 0.066 0.000 0.882 360 D CB 1.547 42.379 40.800 0.053 0.000 1.038 360 D HN -0.022 nan 8.370 nan 0.000 0.499 361 S N 3.024 118.781 115.700 0.095 0.000 2.387 361 S HA -0.233 4.234 4.470 -0.004 0.000 0.230 361 S C 1.898 176.570 174.600 0.120 0.000 1.035 361 S CA 1.566 59.827 58.200 0.101 0.000 1.014 361 S CB -0.147 63.093 63.200 0.066 0.000 0.836 361 S HN 0.640 nan 8.310 nan 0.000 0.466 362 A N 0.147 123.039 122.820 0.119 0.000 1.969 362 A HA 0.037 4.355 4.320 -0.004 0.000 0.218 362 A C 2.251 179.981 177.584 0.244 0.000 1.169 362 A CA 1.724 53.854 52.037 0.154 0.000 0.635 362 A CB -0.592 18.479 19.000 0.118 0.000 0.810 362 A HN 0.543 nan 8.150 nan 0.000 0.445 363 S N -2.192 113.618 115.700 0.182 0.000 2.496 363 S HA 0.202 4.669 4.470 -0.004 0.000 0.224 363 S C 0.965 175.650 174.600 0.142 0.000 0.996 363 S CA 0.846 59.117 58.200 0.119 0.000 0.927 363 S CB -0.132 63.094 63.200 0.044 0.000 0.774 363 S HN 0.622 nan 8.310 nan 0.000 0.524 364 F N 0.770 120.739 119.950 0.032 0.000 1.921 364 F HA 0.540 5.065 4.527 -0.004 0.000 0.221 364 F C 2.000 177.862 175.800 0.104 0.000 1.250 364 F CA 0.239 58.256 58.000 0.029 0.000 1.296 364 F CB -0.718 38.275 39.000 -0.011 0.000 1.897 364 F HN -0.021 nan 8.300 nan 0.000 0.209 365 A N 0.570 123.297 122.820 -0.155 0.000 1.884 365 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 365 A C 2.116 179.643 177.584 -0.096 0.000 1.197 365 A CA 2.325 54.234 52.037 -0.213 0.000 0.637 365 A CB -1.835 17.140 19.000 -0.042 0.000 0.827 365 A HN 0.689 nan 8.150 nan 0.000 0.450 366 G N -2.534 106.273 108.800 0.011 0.000 3.088 366 G HA2 0.291 4.249 3.960 -0.004 0.000 0.212 366 G HA3 0.291 4.249 3.960 -0.004 0.000 0.212 366 G C 0.228 175.169 174.900 0.068 0.000 1.173 366 G CA -0.274 44.843 45.100 0.029 0.000 0.779 366 G HN 0.315 nan 8.290 nan 0.000 0.540 367 F N 1.556 121.477 119.950 -0.049 0.000 2.484 367 F HA 0.331 4.855 4.527 -0.004 0.000 0.360 367 F C -0.044 175.737 175.800 -0.032 0.000 1.101 367 F CA -1.465 56.522 58.000 -0.021 0.000 1.251 367 F CB 1.217 40.223 39.000 0.009 0.000 1.132 367 F HN -0.026 nan 8.300 nan 0.000 0.570 368 D N 4.979 124.922 120.400 -0.761 0.000 2.467 368 D HA 0.358 4.995 4.640 -0.004 0.000 0.220 368 D C 0.623 176.589 176.300 -0.557 0.000 1.103 368 D CA 0.042 53.765 54.000 -0.462 0.000 0.886 368 D CB 1.105 41.720 40.800 -0.307 0.000 1.025 368 D HN 0.619 nan 8.370 nan 0.000 0.514 369 A N 4.399 127.124 122.820 -0.159 0.000 1.877 369 A HA -0.169 4.148 4.320 -0.004 0.000 0.216 369 A C 1.841 179.441 177.584 0.026 0.000 1.186 369 A CA 1.068 53.181 52.037 0.127 0.000 0.620 369 A CB -0.288 18.865 19.000 0.255 0.000 0.822 369 A HN 0.605 nan 8.150 nan 0.000 0.443 370 E N 0.345 120.532 120.200 -0.021 0.000 2.153 370 E HA -0.158 4.190 4.350 -0.004 0.000 0.194 370 E C 2.147 178.714 176.600 -0.055 0.000 0.988 370 E CA 1.291 57.677 56.400 -0.024 0.000 0.811 370 E CB -0.621 29.062 29.700 -0.028 0.000 0.746 370 E HN 0.615 nan 8.360 nan 0.000 0.466 371 A N 1.677 124.428 122.820 -0.114 0.000 1.898 371 A HA 0.174 4.491 4.320 -0.004 0.000 0.214 371 A C 2.476 179.994 177.584 -0.110 0.000 1.183 371 A CA 1.411 53.376 52.037 -0.120 0.000 0.622 371 A CB -0.485 18.423 19.000 -0.152 0.000 0.824 371 A HN 0.263 nan 8.150 nan 0.000 0.444 372 A N 0.270 123.009 122.820 -0.135 0.000 1.908 372 A HA 0.115 4.432 4.320 -0.004 0.000 0.218 372 A C 2.390 179.987 177.584 0.022 0.000 1.181 372 A CA 2.020 54.041 52.037 -0.028 0.000 0.627 372 A CB -1.084 17.962 19.000 0.078 0.000 0.818 372 A HN 1.181 nan 8.150 nan 0.000 0.445 373 A N -0.803 122.046 122.820 0.048 0.000 2.234 373 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 373 A C 1.750 179.342 177.584 0.013 0.000 1.167 373 A CA 1.588 53.661 52.037 0.060 0.000 0.698 373 A CB -0.341 18.699 19.000 0.067 0.000 0.779 373 A HN 0.496 nan 8.150 nan 0.000 0.475 374 E N -0.361 119.818 120.200 -0.036 0.000 2.250 374 E HA -0.021 4.327 4.350 -0.004 0.000 0.192 374 E C 0.972 177.508 176.600 -0.108 0.000 0.986 374 E CA -0.077 56.289 56.400 -0.056 0.000 0.849 374 E CB -0.222 29.442 29.700 -0.059 0.000 0.797 374 E HN 0.657 nan 8.360 nan 0.000 0.482 375 R N 2.456 122.847 120.500 -0.181 0.000 2.478 375 R HA -0.128 4.209 4.340 -0.004 0.000 0.281 375 R C 0.103 176.184 176.300 -0.364 0.000 0.939 375 R CA 0.262 56.157 56.100 -0.342 0.000 1.120 375 R CB 0.074 29.995 30.300 -0.631 0.000 0.885 375 R HN -0.141 nan 8.270 nan 0.000 0.415 376 N N 4.433 122.949 118.700 -0.307 0.000 2.420 376 N HA 0.049 4.787 4.740 -0.004 0.000 0.249 376 N C -0.193 175.128 175.510 -0.315 0.000 1.033 376 N CA -0.186 52.742 53.050 -0.204 0.000 0.944 376 N CB 0.376 38.798 38.487 -0.108 0.000 1.113 376 N HN 0.504 nan 8.380 nan 0.000 0.502 377 F N 3.231 123.010 119.950 -0.284 0.000 2.367 377 F HA 0.177 4.701 4.527 -0.004 0.000 0.298 377 F C 1.780 177.229 175.800 -0.584 0.000 1.094 377 F CA 0.801 58.428 58.000 -0.620 0.000 1.409 377 F CB -0.252 38.019 39.000 -1.214 0.000 1.064 377 F HN 0.672 nan 8.300 nan 0.000 0.528 378 A N -0.355 122.373 122.820 -0.154 0.000 2.800 378 A HA -0.252 4.066 4.320 -0.004 0.000 0.292 378 A C 0.892 178.504 177.584 0.048 0.000 1.474 378 A CA 0.584 52.601 52.037 -0.033 0.000 0.744 378 A CB -2.566 16.418 19.000 -0.027 0.000 1.044 378 A HN 0.344 nan 8.150 nan 0.000 0.489 379 F N -0.752 119.273 119.950 0.125 0.000 2.293 379 F HA 0.054 4.579 4.527 -0.004 0.000 0.297 379 F C 2.171 178.018 175.800 0.079 0.000 1.089 379 F CA 1.197 59.251 58.000 0.089 0.000 1.377 379 F CB -0.447 38.586 39.000 0.056 0.000 1.051 379 F HN 0.507 nan 8.300 nan 0.000 0.511 380 I N -0.327 120.382 120.570 0.233 0.000 2.142 380 I HA -0.282 3.885 4.170 -0.004 0.000 0.240 380 I C 2.666 178.864 176.117 0.134 0.000 1.078 380 I CA 1.362 62.752 61.300 0.150 0.000 1.343 380 I CB -0.537 37.527 38.000 0.108 0.000 1.046 380 I HN -0.013 nan 8.210 nan 0.000 0.405 381 R N 0.808 121.383 120.500 0.124 0.000 2.083 381 R HA -0.212 4.126 4.340 -0.004 0.000 0.237 381 R C 2.393 178.786 176.300 0.155 0.000 1.137 381 R CA 1.616 57.785 56.100 0.115 0.000 0.951 381 R CB -0.363 29.991 30.300 0.091 0.000 0.851 381 R HN 0.200 nan 8.270 nan 0.000 0.434 382 L N 1.441 122.779 121.223 0.191 0.000 2.043 382 L HA -0.212 4.125 4.340 -0.004 0.000 0.212 382 L C 1.758 178.794 176.870 0.275 0.000 1.075 382 L CA 2.029 57.020 54.840 0.252 0.000 0.752 382 L CB -0.822 41.406 42.059 0.280 0.000 0.891 382 L HN 0.215 nan 8.230 nan 0.000 0.432 383 N N -1.274 117.560 118.700 0.223 0.000 2.142 383 N HA -0.240 4.497 4.740 -0.004 0.000 0.186 383 N C 1.904 177.499 175.510 0.141 0.000 1.023 383 N CA 1.173 54.338 53.050 0.192 0.000 0.852 383 N CB -0.161 38.409 38.487 0.138 0.000 0.998 383 N HN 0.370 nan 8.380 nan 0.000 0.424 384 Q N 0.499 120.368 119.800 0.114 0.000 2.112 384 Q HA -0.075 4.263 4.340 -0.004 0.000 0.206 384 Q C 1.884 177.930 176.000 0.077 0.000 0.987 384 Q CA 1.518 57.364 55.803 0.073 0.000 0.858 384 Q CB -0.460 28.318 28.738 0.066 0.000 0.905 384 Q HN 0.509 nan 8.270 nan 0.000 0.420 385 L N -0.659 120.655 121.223 0.151 0.000 2.046 385 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 385 L C 2.368 179.372 176.870 0.223 0.000 1.077 385 L CA 1.050 56.027 54.840 0.229 0.000 0.747 385 L CB -0.773 41.480 42.059 0.323 0.000 0.896 385 L HN 0.275 nan 8.230 nan 0.000 0.432 386 A N 0.441 123.322 122.820 0.101 0.000 1.898 386 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 386 A C 2.166 179.480 177.584 -0.451 0.000 1.181 386 A CA 1.276 53.054 52.037 -0.430 0.000 0.620 386 A CB -0.433 18.302 19.000 -0.441 0.000 0.819 386 A HN 0.301 nan 8.150 nan 0.000 0.442 387 I N -0.022 120.404 120.570 -0.240 0.000 2.252 387 I HA -0.198 3.969 4.170 -0.004 0.000 0.245 387 I C 2.183 178.157 176.117 -0.238 0.000 1.102 387 I CA 1.446 62.586 61.300 -0.267 0.000 1.385 387 I CB -1.735 36.181 38.000 -0.139 0.000 1.064 387 I HN 0.446 nan 8.210 nan 0.000 0.414 388 E N -0.025 120.087 120.200 -0.147 0.000 2.110 388 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 388 E C 2.232 178.706 176.600 -0.211 0.000 0.988 388 E CA 0.853 57.164 56.400 -0.148 0.000 0.804 388 E CB -0.134 29.504 29.700 -0.104 0.000 0.745 388 E HN 0.538 nan 8.360 nan 0.000 0.458 389 H N 0.150 119.121 119.070 -0.165 0.000 2.326 389 H HA -0.106 4.448 4.556 -0.004 0.000 0.301 389 H C 2.299 177.448 175.328 -0.299 0.000 1.081 389 H CA 1.199 57.162 56.048 -0.142 0.000 1.334 389 H CB -0.081 29.673 29.762 -0.013 0.000 1.385 389 H HN 0.130 nan 8.280 nan 0.000 0.504 390 L N 1.094 122.015 121.223 -0.503 0.000 2.046 390 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 390 L C 2.100 178.778 176.870 -0.319 0.000 1.077 390 L CA 1.307 55.755 54.840 -0.654 0.000 0.747 390 L CB -0.740 40.663 42.059 -1.092 0.000 0.896 390 L HN 0.147 nan 8.230 nan 0.000 0.432 391 L N -0.221 120.852 121.223 -0.251 0.000 2.551 391 L HA 0.093 4.431 4.340 -0.004 0.000 0.228 391 L C 1.598 178.396 176.870 -0.121 0.000 1.153 391 L CA 0.677 55.419 54.840 -0.164 0.000 0.851 391 L CB -1.080 40.892 42.059 -0.144 0.000 0.959 391 L HN 0.623 nan 8.230 nan 0.000 0.451 392 G N -0.158 108.575 108.800 -0.112 0.000 2.153 392 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.252 392 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.252 392 G C 1.103 175.952 174.900 -0.084 0.000 0.994 392 G CA 0.714 45.770 45.100 -0.073 0.000 0.698 392 G HN 0.415 nan 8.290 nan 0.000 0.521 393 S N -0.499 115.131 115.700 -0.117 0.000 2.357 393 S HA 0.130 4.597 4.470 -0.004 0.000 0.221 393 S C 1.767 176.280 174.600 -0.145 0.000 1.031 393 S CA 1.237 59.369 58.200 -0.114 0.000 0.982 393 S CB -0.014 63.120 63.200 -0.110 0.000 0.853 393 S HN 0.662 nan 8.310 nan 0.000 0.458 394 R N 0.000 120.343 120.500 -0.262 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.913 56.100 -0.312 0.000 0.921 394 R CB 0.000 29.884 30.300 -0.693 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535