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 1xlh_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 0.000 176.162 176.094 0.113 0.000 1.182 2 V CA 0.000 62.364 62.300 0.108 0.000 1.235 2 V CB 0.000 31.898 31.823 0.126 0.000 1.184 3 Q N 5.149 125.018 119.800 0.116 0.000 2.330 3 Q HA 0.915 5.253 4.340 -0.004 0.000 0.269 3 Q C -2.546 173.549 176.000 0.158 0.000 1.022 3 Q CA -1.497 54.377 55.803 0.119 0.000 0.796 3 Q CB 2.074 30.865 28.738 0.088 0.000 1.271 3 Q HN 0.883 nan 8.270 nan 0.000 0.450 4 P HA 0.485 nan 4.420 nan 0.000 0.274 4 P C -0.364 177.050 177.300 0.190 0.000 1.237 4 P CA 0.177 63.451 63.100 0.291 0.000 0.793 4 P CB 1.407 33.389 31.700 0.471 0.000 0.977 5 T N -3.116 111.521 114.554 0.138 0.000 2.883 5 T HA 0.405 4.753 4.350 -0.004 0.000 0.301 5 T C -2.369 172.379 174.700 0.079 0.000 1.158 5 T CA -1.911 60.245 62.100 0.093 0.000 1.007 5 T CB 1.342 70.241 68.868 0.051 0.000 1.186 5 T HN -0.002 nan 8.240 nan 0.000 0.499 6 P HA -0.057 nan 4.420 nan 0.000 0.218 6 P C 1.507 178.836 177.300 0.049 0.000 1.146 6 P CA 1.604 64.823 63.100 0.199 0.000 0.820 6 P CB -0.197 31.639 31.700 0.227 0.000 0.778 7 A N -0.621 122.160 122.820 -0.065 0.000 2.121 7 A HA -0.176 4.141 4.320 -0.004 0.000 0.218 7 A C 1.847 179.268 177.584 -0.271 0.000 1.154 7 A CA 1.501 53.431 52.037 -0.178 0.000 0.679 7 A CB -1.005 17.932 19.000 -0.105 0.000 0.795 7 A HN 0.103 nan 8.150 nan 0.000 0.458 8 D N -1.502 118.703 120.400 -0.325 0.000 2.224 8 D HA -0.094 4.544 4.640 -0.004 0.000 0.205 8 D C 0.429 176.274 176.300 -0.758 0.000 0.965 8 D CA 1.104 54.730 54.000 -0.623 0.000 0.852 8 D CB -0.392 39.907 40.800 -0.835 0.000 0.947 8 D HN 0.765 nan 8.370 nan 0.000 0.494 9 H N -1.614 117.062 119.070 -0.658 0.000 2.903 9 H HA -0.190 4.363 4.556 -0.004 0.000 0.285 9 H C -0.832 174.284 175.328 -0.353 0.000 1.231 9 H CA -0.585 55.086 56.048 -0.628 0.000 1.135 9 H CB -1.589 27.792 29.762 -0.635 0.000 1.328 9 H HN -0.042 nan 8.280 nan 0.000 0.388 10 F N 1.729 121.714 119.950 0.058 0.000 2.466 10 F HA 0.230 4.754 4.527 -0.004 0.000 0.363 10 F C 1.216 177.126 175.800 0.182 0.000 1.109 10 F CA 0.561 58.582 58.000 0.035 0.000 1.161 10 F CB 0.671 39.790 39.000 0.197 0.000 1.117 10 F HN 0.136 nan 8.300 nan 0.000 0.539 11 T N 0.564 115.249 114.554 0.218 0.000 2.918 11 T HA 0.826 5.173 4.350 -0.004 0.000 0.286 11 T C -0.917 173.899 174.700 0.194 0.000 1.026 11 T CA -0.681 61.619 62.100 0.333 0.000 1.031 11 T CB 1.528 70.597 68.868 0.334 0.000 1.046 11 T HN 0.139 nan 8.240 nan 0.000 0.479 12 F N -0.207 119.931 119.950 0.314 0.000 2.588 12 F HA 0.669 5.194 4.527 -0.004 0.000 0.310 12 F C 0.716 176.556 175.800 0.067 0.000 1.082 12 F CA -0.908 57.178 58.000 0.143 0.000 0.929 12 F CB 2.219 41.309 39.000 0.150 0.000 1.254 12 F HN 1.023 nan 8.300 nan 0.000 0.455 13 G N 1.447 110.179 108.800 -0.113 0.000 2.420 13 G HA2 0.389 4.347 3.960 -0.004 0.000 0.284 13 G HA3 0.389 4.347 3.960 -0.004 0.000 0.284 13 G C 0.529 175.167 174.900 -0.436 0.000 1.177 13 G CA -0.428 44.221 45.100 -0.753 0.000 0.841 13 G HN 0.755 nan 8.290 nan 0.000 0.527 14 L N 1.731 122.949 121.223 -0.010 0.000 2.127 14 L HA -0.042 4.295 4.340 -0.004 0.000 0.211 14 L C 2.387 179.413 176.870 0.262 0.000 1.089 14 L CA 1.958 56.948 54.840 0.250 0.000 0.757 14 L CB -0.644 41.667 42.059 0.419 0.000 0.899 14 L HN 0.868 nan 8.230 nan 0.000 0.434 15 W N -1.282 120.193 121.300 0.293 0.000 2.595 15 W HA 0.045 4.702 4.660 -0.004 0.000 0.257 15 W C 2.185 178.806 176.519 0.169 0.000 1.267 15 W CA 0.987 58.484 57.345 0.253 0.000 1.300 15 W CB -1.692 27.954 29.460 0.311 0.000 1.120 15 W HN 0.231 nan 8.180 nan 0.000 0.618 16 T N 0.437 114.809 114.554 -0.303 0.000 2.590 16 T HA -0.260 4.087 4.350 -0.004 0.000 0.257 16 T C 1.882 176.437 174.700 -0.242 0.000 1.080 16 T CA 2.625 64.516 62.100 -0.348 0.000 1.180 16 T CB -1.226 67.410 68.868 -0.387 0.000 0.865 16 T HN 0.335 nan 8.240 nan 0.000 0.403 17 V N 0.357 120.174 119.914 -0.162 0.000 2.515 17 V HA 0.244 4.361 4.120 -0.004 0.000 0.250 17 V C 2.787 178.837 176.094 -0.073 0.000 1.058 17 V CA 1.607 63.793 62.300 -0.192 0.000 1.064 17 V CB -1.778 29.912 31.823 -0.222 0.000 0.675 17 V HN 0.639 nan 8.190 nan 0.000 0.461 18 G N -1.107 107.743 108.800 0.083 0.000 2.679 18 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.212 18 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.212 18 G C 0.373 175.388 174.900 0.191 0.000 1.137 18 G CA -0.126 45.079 45.100 0.175 0.000 0.787 18 G HN 0.686 nan 8.290 nan 0.000 0.534 19 W N 1.592 122.879 121.300 -0.022 0.000 2.469 19 W HA 0.398 5.056 4.660 -0.004 0.000 0.321 19 W C 1.034 177.503 176.519 -0.083 0.000 1.415 19 W CA -0.163 57.168 57.345 -0.023 0.000 1.308 19 W CB 0.827 30.254 29.460 -0.056 0.000 1.368 19 W HN -0.155 nan 8.180 nan 0.000 0.546 20 T N 4.254 118.535 114.554 -0.455 0.000 3.088 20 T HA 0.133 4.481 4.350 -0.004 0.000 0.259 20 T C 1.429 175.622 174.700 -0.845 0.000 1.122 20 T CA 1.282 63.074 62.100 -0.513 0.000 1.095 20 T CB -0.370 68.373 68.868 -0.209 0.000 0.930 20 T HN 0.964 nan 8.240 nan 0.000 0.508 21 G N 0.879 108.606 108.800 -1.788 0.000 2.163 21 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.213 21 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.213 21 G C 0.187 174.607 174.900 -0.800 0.000 0.991 21 G CA -0.155 43.938 45.100 -1.678 0.000 0.653 21 G HN 0.803 nan 8.290 nan 0.000 0.518 22 A N 0.676 123.202 122.820 -0.489 0.000 2.409 22 A HA 0.608 4.926 4.320 -0.004 0.000 0.262 22 A C 0.470 178.155 177.584 0.169 0.000 1.113 22 A CA 0.799 52.781 52.037 -0.092 0.000 0.790 22 A CB 0.359 19.328 19.000 -0.052 0.000 1.046 22 A HN 0.908 nan 8.150 nan 0.000 0.496 23 D N 1.860 122.359 120.400 0.165 0.000 2.689 23 D HA 0.533 5.171 4.640 -0.004 0.000 0.255 23 D C -2.120 174.224 176.300 0.072 0.000 1.113 23 D CA -1.207 52.935 54.000 0.236 0.000 1.115 23 D CB -0.044 40.946 40.800 0.316 0.000 1.334 23 D HN 0.171 nan 8.370 nan 0.000 0.621 24 P HA 0.051 nan 4.420 nan 0.000 0.226 24 P C 0.407 177.383 177.300 -0.540 0.000 1.153 24 P CA 0.802 63.732 63.100 -0.284 0.000 0.777 24 P CB -0.015 31.469 31.700 -0.360 0.000 0.794 25 F N -0.334 119.606 119.950 -0.017 0.000 2.661 25 F HA 0.503 5.027 4.527 -0.004 0.000 0.306 25 F C 1.402 177.191 175.800 -0.018 0.000 1.094 25 F CA 0.056 58.042 58.000 -0.024 0.000 1.254 25 F CB 0.672 39.648 39.000 -0.041 0.000 1.040 25 F HN -0.051 nan 8.300 nan 0.000 0.562 26 G N -0.284 108.566 108.800 0.083 0.000 2.506 26 G HA2 0.469 4.427 3.960 -0.004 0.000 0.292 26 G HA3 0.469 4.427 3.960 -0.004 0.000 0.292 26 G C -1.340 173.559 174.900 -0.002 0.000 1.425 26 G CA -0.471 44.654 45.100 0.041 0.000 0.788 26 G HN 0.010 nan 8.290 nan 0.000 0.490 27 V N -1.327 118.572 119.914 -0.025 0.000 3.262 27 V HA 0.864 4.982 4.120 -0.004 0.000 0.313 27 V C 1.173 177.204 176.094 -0.104 0.000 1.070 27 V CA -0.262 62.006 62.300 -0.054 0.000 1.049 27 V CB 0.883 32.681 31.823 -0.042 0.000 1.157 27 V HN 2.134 nan 8.190 nan 0.000 0.454 28 A N 1.041 123.780 122.820 -0.135 0.000 2.531 28 A HA 0.428 4.745 4.320 -0.004 0.000 0.236 28 A C 1.158 178.640 177.584 -0.171 0.000 1.062 28 A CA 0.578 52.489 52.037 -0.211 0.000 0.760 28 A CB -0.118 18.782 19.000 -0.168 0.000 0.995 28 A HN 1.701 nan 8.150 nan 0.000 0.501 29 T N -0.416 114.000 114.554 -0.230 0.000 3.044 29 T HA 0.353 4.701 4.350 -0.004 0.000 0.260 29 T C 0.584 175.203 174.700 -0.136 0.000 1.019 29 T CA -0.079 61.926 62.100 -0.158 0.000 0.921 29 T CB -0.001 68.773 68.868 -0.156 0.000 1.053 29 T HN 0.672 nan 8.240 nan 0.000 0.533 30 R N 0.227 120.635 120.500 -0.154 0.000 2.837 30 R HA 0.737 5.075 4.340 -0.004 0.000 0.271 30 R C -0.476 175.845 176.300 0.036 0.000 0.993 30 R CA -0.843 55.218 56.100 -0.065 0.000 0.931 30 R CB 1.458 31.606 30.300 -0.254 0.000 1.206 30 R HN 0.226 nan 8.270 nan 0.000 0.474 31 K N 1.026 121.538 120.400 0.188 0.000 2.126 31 K HA 0.214 4.531 4.320 -0.004 0.000 0.257 31 K C -0.071 176.634 176.600 0.174 0.000 1.007 31 K CA -0.426 55.942 56.287 0.136 0.000 0.928 31 K CB 0.004 32.564 32.500 0.099 0.000 1.013 31 K HN 0.627 nan 8.250 nan 0.000 0.473 32 N N -0.121 118.640 118.700 0.102 0.000 2.395 32 N HA 0.263 5.001 4.740 -0.004 0.000 0.246 32 N C -0.332 175.254 175.510 0.126 0.000 1.246 32 N CA -0.178 52.939 53.050 0.111 0.000 0.879 32 N CB 0.457 38.988 38.487 0.074 0.000 1.098 32 N HN 0.600 nan 8.380 nan 0.000 0.444 33 L N 1.668 122.993 121.223 0.171 0.000 2.282 33 L HA 0.309 4.646 4.340 -0.004 0.000 0.288 33 L C -0.170 176.784 176.870 0.140 0.000 1.033 33 L CA -0.551 54.381 54.840 0.153 0.000 0.807 33 L CB 0.872 43.097 42.059 0.277 0.000 1.209 33 L HN 0.534 nan 8.230 nan 0.000 0.423 34 D N 6.113 126.577 120.400 0.107 0.000 2.389 34 D HA 0.116 4.753 4.640 -0.004 0.000 0.247 34 D C -1.920 174.480 176.300 0.167 0.000 1.128 34 D CA -1.339 52.730 54.000 0.116 0.000 0.884 34 D CB 2.003 42.851 40.800 0.080 0.000 1.194 34 D HN 0.432 nan 8.370 nan 0.000 0.441 35 P HA -0.133 nan 4.420 nan 0.000 0.218 35 P C 1.589 179.071 177.300 0.303 0.000 1.148 35 P CA 0.434 63.693 63.100 0.266 0.000 0.822 35 P CB 0.321 32.158 31.700 0.229 0.000 0.784 36 V N -0.066 119.989 119.914 0.235 0.000 2.358 36 V HA -0.217 3.901 4.120 -0.004 0.000 0.246 36 V C 2.486 178.712 176.094 0.221 0.000 1.047 36 V CA 1.777 64.193 62.300 0.193 0.000 1.035 36 V CB -0.955 30.968 31.823 0.167 0.000 0.658 36 V HN 0.201 nan 8.190 nan 0.000 0.452 37 E N 0.156 120.460 120.200 0.174 0.000 2.077 37 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 37 E C 2.255 178.936 176.600 0.135 0.000 0.989 37 E CA 1.313 57.792 56.400 0.133 0.000 0.800 37 E CB -0.183 29.568 29.700 0.085 0.000 0.746 37 E HN 0.559 nan 8.360 nan 0.000 0.452 38 A N 0.658 123.607 122.820 0.214 0.000 1.873 38 A HA -0.192 4.126 4.320 -0.004 0.000 0.218 38 A C 2.433 180.108 177.584 0.151 0.000 1.193 38 A CA 1.855 54.064 52.037 0.286 0.000 0.629 38 A CB -0.932 18.263 19.000 0.326 0.000 0.826 38 A HN 0.231 nan 8.150 nan 0.000 0.447 39 V N -0.528 119.434 119.914 0.080 0.000 2.332 39 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 39 V C 2.362 178.338 176.094 -0.198 0.000 1.055 39 V CA 2.569 64.817 62.300 -0.086 0.000 1.038 39 V CB -1.217 30.447 31.823 -0.265 0.000 0.651 39 V HN 0.734 nan 8.190 nan 0.000 0.450 40 H N -0.237 118.789 119.070 -0.074 0.000 2.321 40 H HA -0.150 4.403 4.556 -0.004 0.000 0.300 40 H C 2.342 177.573 175.328 -0.161 0.000 1.087 40 H CA 1.972 57.955 56.048 -0.108 0.000 1.319 40 H CB -0.042 29.657 29.762 -0.106 0.000 1.379 40 H HN 0.225 nan 8.280 nan 0.000 0.501 41 K N 0.593 120.905 120.400 -0.147 0.000 2.057 41 K HA -0.059 4.258 4.320 -0.004 0.000 0.206 41 K C 1.971 178.389 176.600 -0.303 0.000 1.050 41 K CA 0.844 56.880 56.287 -0.418 0.000 0.935 41 K CB -0.266 31.669 32.500 -0.941 0.000 0.715 41 K HN 0.195 nan 8.250 nan 0.000 0.439 42 L N -0.304 120.836 121.223 -0.139 0.000 2.017 42 L HA -0.155 4.182 4.340 -0.004 0.000 0.208 42 L C 2.415 179.267 176.870 -0.029 0.000 1.073 42 L CA 1.339 56.144 54.840 -0.059 0.000 0.745 42 L CB -0.672 41.400 42.059 0.022 0.000 0.894 42 L HN 0.259 nan 8.230 nan 0.000 0.432 43 A N 0.115 122.908 122.820 -0.045 0.000 1.908 43 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 43 A C 2.114 179.686 177.584 -0.019 0.000 1.181 43 A CA 1.939 53.955 52.037 -0.034 0.000 0.627 43 A CB -0.521 18.424 19.000 -0.092 0.000 0.818 43 A HN 0.491 nan 8.150 nan 0.000 0.445 44 E N -0.239 119.931 120.200 -0.050 0.000 2.153 44 E HA -0.106 4.241 4.350 -0.004 0.000 0.194 44 E C 1.722 178.307 176.600 -0.025 0.000 0.988 44 E CA 1.008 57.380 56.400 -0.046 0.000 0.811 44 E CB -0.269 29.378 29.700 -0.088 0.000 0.746 44 E HN 0.647 nan 8.360 nan 0.000 0.466 45 L N -0.631 120.576 121.223 -0.025 0.000 2.478 45 L HA 0.058 4.396 4.340 -0.004 0.000 0.223 45 L C 1.435 178.360 176.870 0.091 0.000 1.140 45 L CA 0.618 55.470 54.840 0.020 0.000 0.842 45 L CB -0.047 42.011 42.059 -0.002 0.000 0.953 45 L HN 0.349 nan 8.230 nan 0.000 0.452 46 G N -0.427 108.440 108.800 0.112 0.000 2.154 46 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.186 46 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.186 46 G C 0.311 175.373 174.900 0.270 0.000 1.000 46 G CA -0.199 45.003 45.100 0.171 0.000 0.664 46 G HN 0.443 nan 8.290 nan 0.000 0.513 47 A N -0.538 122.453 122.820 0.286 0.000 2.445 47 A HA 0.607 4.924 4.320 -0.004 0.000 0.242 47 A C 0.656 178.441 177.584 0.334 0.000 1.075 47 A CA 0.961 53.253 52.037 0.425 0.000 0.777 47 A CB 0.437 19.679 19.000 0.403 0.000 1.013 47 A HN 1.396 nan 8.150 nan 0.000 0.493 48 Y N 1.354 121.799 120.300 0.242 0.000 2.503 48 Y HA 0.439 4.986 4.550 -0.004 0.000 0.277 48 Y C 0.880 176.872 175.900 0.153 0.000 1.102 48 Y CA 0.816 59.005 58.100 0.148 0.000 1.261 48 Y CB 0.148 38.684 38.460 0.128 0.000 1.096 48 Y HN 0.820 nan 8.280 nan 0.000 0.546 49 G N 0.370 109.301 108.800 0.219 0.000 2.649 49 G HA2 0.478 4.436 3.960 -0.004 0.000 0.290 49 G HA3 0.478 4.436 3.960 -0.004 0.000 0.290 49 G C -2.249 172.826 174.900 0.292 0.000 1.426 49 G CA -0.649 44.541 45.100 0.149 0.000 0.794 49 G HN 0.150 nan 8.290 nan 0.000 0.483 50 I N 0.327 121.060 120.570 0.271 0.000 2.769 50 I HA 0.751 4.918 4.170 -0.004 0.000 0.298 50 I C -0.060 176.258 176.117 0.336 0.000 1.128 50 I CA -0.700 60.806 61.300 0.342 0.000 1.031 50 I CB 2.575 40.789 38.000 0.357 0.000 1.235 50 I HN 0.852 nan 8.210 nan 0.000 0.423 51 T N 2.688 117.432 114.554 0.318 0.000 2.907 51 T HA 0.815 5.163 4.350 -0.004 0.000 0.290 51 T C -0.800 174.138 174.700 0.395 0.000 1.066 51 T CA -0.552 61.660 62.100 0.188 0.000 1.012 51 T CB 1.986 70.870 68.868 0.027 0.000 1.184 51 T HN 0.557 nan 8.240 nan 0.000 0.522 52 F N -1.922 118.235 119.950 0.345 0.000 2.773 52 F HA 0.713 5.237 4.527 -0.004 0.000 0.314 52 F C -1.408 174.484 175.800 0.154 0.000 1.160 52 F CA -1.496 56.761 58.000 0.430 0.000 0.920 52 F CB 0.590 39.720 39.000 0.217 0.000 1.323 52 F HN 0.714 nan 8.300 nan 0.000 0.457 53 H N 1.155 120.461 119.070 0.392 0.000 2.458 53 H HA 0.251 4.804 4.556 -0.004 0.000 0.330 53 H C 0.426 175.947 175.328 0.322 0.000 1.111 53 H CA 0.109 56.235 56.048 0.130 0.000 1.245 53 H CB 1.269 31.022 29.762 -0.015 0.000 1.456 53 H HN 0.693 nan 8.280 nan 0.000 0.488 54 D N 2.126 122.734 120.400 0.346 0.000 2.154 54 D HA -0.292 4.346 4.640 -0.004 0.000 0.190 54 D C 0.489 176.914 176.300 0.207 0.000 1.003 54 D CA 1.833 56.008 54.000 0.292 0.000 0.849 54 D CB -0.484 40.431 40.800 0.191 0.000 0.942 54 D HN 0.670 nan 8.370 nan 0.000 0.446 55 N N 0.263 119.068 118.700 0.175 0.000 2.571 55 N HA -0.041 4.697 4.740 -0.004 0.000 0.189 55 N C 0.749 176.345 175.510 0.143 0.000 1.154 55 N CA 0.445 53.581 53.050 0.145 0.000 0.907 55 N CB 0.166 38.751 38.487 0.163 0.000 0.977 55 N HN 0.222 nan 8.380 nan 0.000 0.449 56 D N 0.423 120.949 120.400 0.209 0.000 2.162 56 D HA -0.058 4.579 4.640 -0.004 0.000 0.203 56 D C 1.718 178.072 176.300 0.090 0.000 0.967 56 D CA 0.698 54.842 54.000 0.240 0.000 0.840 56 D CB 0.183 41.249 40.800 0.444 0.000 0.972 56 D HN 0.203 nan 8.370 nan 0.000 0.482 57 L N -0.116 121.086 121.223 -0.035 0.000 2.262 57 L HA 0.250 4.588 4.340 -0.004 0.000 0.197 57 L C 0.292 177.093 176.870 -0.116 0.000 1.073 57 L CA 0.671 55.369 54.840 -0.237 0.000 0.800 57 L CB 0.277 41.900 42.059 -0.727 0.000 0.987 57 L HN -0.211 nan 8.230 nan 0.000 0.470 58 I N 1.296 121.832 120.570 -0.058 0.000 2.312 58 I HA 0.311 4.478 4.170 -0.004 0.000 0.290 58 I C -2.150 173.995 176.117 0.046 0.000 1.008 58 I CA -2.012 59.281 61.300 -0.011 0.000 1.226 58 I CB 0.969 38.961 38.000 -0.015 0.000 1.371 58 I HN 0.018 nan 8.210 nan 0.000 0.468 59 P HA -0.062 nan 4.420 nan 0.000 0.267 59 P C 0.566 177.954 177.300 0.146 0.000 1.201 59 P CA 0.028 63.197 63.100 0.114 0.000 0.775 59 P CB 0.500 32.258 31.700 0.097 0.000 0.854 60 F N 2.917 122.905 119.950 0.063 0.000 2.126 60 F HA -0.245 4.280 4.527 -0.004 0.000 0.299 60 F C 1.532 177.370 175.800 0.065 0.000 1.096 60 F CA 2.356 60.403 58.000 0.078 0.000 1.255 60 F CB -0.208 38.861 39.000 0.113 0.000 0.997 60 F HN 0.329 nan 8.300 nan 0.000 0.479 61 D N 0.050 120.598 120.400 0.246 0.000 2.350 61 D HA 0.151 4.789 4.640 -0.004 0.000 0.213 61 D C 0.882 177.220 176.300 0.064 0.000 1.031 61 D CA 0.477 54.566 54.000 0.149 0.000 0.861 61 D CB -0.957 39.944 40.800 0.169 0.000 0.926 61 D HN 0.230 nan 8.370 nan 0.000 0.520 62 A N 1.068 123.919 122.820 0.052 0.000 2.609 62 A HA 0.353 4.671 4.320 -0.004 0.000 0.232 62 A C 1.055 178.641 177.584 0.005 0.000 1.041 62 A CA 0.559 52.612 52.037 0.026 0.000 0.753 62 A CB -0.322 18.689 19.000 0.019 0.000 0.966 62 A HN 0.431 nan 8.150 nan 0.000 0.510 63 T N -0.649 113.910 114.554 0.007 0.000 2.754 63 T HA 0.532 4.879 4.350 -0.004 0.000 0.286 63 T C 1.345 176.042 174.700 -0.006 0.000 0.997 63 T CA 0.453 62.553 62.100 -0.000 0.000 0.982 63 T CB 0.722 69.593 68.868 0.006 0.000 1.027 63 T HN 1.055 nan 8.240 nan 0.000 0.529 64 E N 0.019 120.214 120.200 -0.009 0.000 2.204 64 E HA 0.083 4.430 4.350 -0.004 0.000 0.194 64 E C 2.377 178.978 176.600 0.001 0.000 0.989 64 E CA 1.552 57.947 56.400 -0.009 0.000 0.824 64 E CB -1.196 28.498 29.700 -0.010 0.000 0.756 64 E HN 0.915 nan 8.360 nan 0.000 0.477 65 A N 1.168 123.991 122.820 0.005 0.000 1.841 65 A HA -0.176 4.141 4.320 -0.004 0.000 0.214 65 A C 2.237 179.828 177.584 0.012 0.000 1.195 65 A CA 1.766 53.809 52.037 0.010 0.000 0.611 65 A CB -0.363 18.643 19.000 0.010 0.000 0.835 65 A HN 0.553 nan 8.150 nan 0.000 0.443 66 E N -0.574 119.633 120.200 0.011 0.000 2.077 66 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 66 E C 2.225 178.831 176.600 0.011 0.000 0.989 66 E CA 1.280 57.688 56.400 0.014 0.000 0.800 66 E CB -0.258 29.451 29.700 0.016 0.000 0.746 66 E HN 0.637 nan 8.360 nan 0.000 0.452 67 R N 1.539 122.043 120.500 0.005 0.000 2.097 67 R HA -0.237 4.101 4.340 -0.004 0.000 0.236 67 R C 2.045 178.351 176.300 0.010 0.000 1.135 67 R CA 2.005 58.106 56.100 0.001 0.000 0.934 67 R CB -0.143 30.154 30.300 -0.004 0.000 0.846 67 R HN 0.166 nan 8.270 nan 0.000 0.431 68 E N 0.109 120.318 120.200 0.016 0.000 2.118 68 E HA -0.212 4.136 4.350 -0.004 0.000 0.195 68 E C 2.014 178.632 176.600 0.030 0.000 0.992 68 E CA 0.868 57.283 56.400 0.025 0.000 0.804 68 E CB -0.037 29.677 29.700 0.023 0.000 0.741 68 E HN 0.241 nan 8.360 nan 0.000 0.458 69 K N 1.097 121.513 120.400 0.026 0.000 2.025 69 K HA -0.110 4.207 4.320 -0.004 0.000 0.207 69 K C 2.134 178.758 176.600 0.040 0.000 1.049 69 K CA 0.840 57.145 56.287 0.031 0.000 0.933 69 K CB -0.322 32.194 32.500 0.026 0.000 0.714 69 K HN 0.125 nan 8.250 nan 0.000 0.438 70 I N 1.151 121.741 120.570 0.032 0.000 2.127 70 I HA -0.328 3.839 4.170 -0.004 0.000 0.241 70 I C 2.418 178.572 176.117 0.063 0.000 1.075 70 I CA 1.110 62.429 61.300 0.033 0.000 1.334 70 I CB -0.280 37.715 38.000 -0.008 0.000 1.040 70 I HN 0.087 nan 8.210 nan 0.000 0.405 71 L N 0.350 121.602 121.223 0.048 0.000 2.042 71 L HA -0.175 4.162 4.340 -0.004 0.000 0.210 71 L C 2.692 179.633 176.870 0.118 0.000 1.076 71 L CA 1.672 56.564 54.840 0.087 0.000 0.749 71 L CB -1.215 40.880 42.059 0.060 0.000 0.893 71 L HN 0.366 nan 8.230 nan 0.000 0.432 72 G N -0.194 108.655 108.800 0.081 0.000 2.459 72 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.217 72 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.217 72 G C 1.124 176.067 174.900 0.073 0.000 1.183 72 G CA 1.061 46.201 45.100 0.067 0.000 0.776 72 G HN 0.321 nan 8.290 nan 0.000 0.552 73 D N -0.076 120.375 120.400 0.084 0.000 2.144 73 D HA -0.074 4.563 4.640 -0.004 0.000 0.200 73 D C 1.999 178.361 176.300 0.104 0.000 0.978 73 D CA 0.420 54.471 54.000 0.084 0.000 0.833 73 D CB -0.397 40.456 40.800 0.088 0.000 0.961 73 D HN 0.282 nan 8.370 nan 0.000 0.470 74 F N 1.798 121.744 119.950 -0.007 0.000 2.075 74 F HA -0.176 4.348 4.527 -0.004 0.000 0.297 74 F C 1.916 177.710 175.800 -0.011 0.000 1.113 74 F CA 1.447 59.432 58.000 -0.025 0.000 1.218 74 F CB -0.410 38.541 39.000 -0.081 0.000 0.984 74 F HN -0.133 nan 8.300 nan 0.000 0.472 75 N N -0.361 118.378 118.700 0.065 0.000 2.149 75 N HA -0.245 4.493 4.740 -0.004 0.000 0.188 75 N C 1.761 177.230 175.510 -0.068 0.000 1.019 75 N CA 1.247 54.292 53.050 -0.010 0.000 0.857 75 N CB -0.292 38.232 38.487 0.060 0.000 0.997 75 N HN 0.265 nan 8.380 nan 0.000 0.426 76 Q N 0.866 120.645 119.800 -0.036 0.000 2.061 76 Q HA -0.039 4.298 4.340 -0.004 0.000 0.204 76 Q C 1.920 177.882 176.000 -0.064 0.000 0.984 76 Q CA 1.954 57.740 55.803 -0.027 0.000 0.846 76 Q CB -0.534 28.209 28.738 0.009 0.000 0.902 76 Q HN 0.402 nan 8.270 nan 0.000 0.421 77 A N 0.054 122.806 122.820 -0.114 0.000 1.902 77 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 77 A C 2.130 179.508 177.584 -0.344 0.000 1.181 77 A CA 1.535 53.447 52.037 -0.210 0.000 0.623 77 A CB -0.832 18.035 19.000 -0.221 0.000 0.818 77 A HN 0.456 nan 8.150 nan 0.000 0.443 78 L N -0.557 120.446 121.223 -0.367 0.000 2.012 78 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 78 L C 3.186 179.946 176.870 -0.182 0.000 1.073 78 L CA 2.091 56.755 54.840 -0.295 0.000 0.748 78 L CB -0.971 40.937 42.059 -0.252 0.000 0.891 78 L HN 0.516 nan 8.230 nan 0.000 0.431 79 K N 0.287 120.610 120.400 -0.128 0.000 1.991 79 K HA -0.240 4.078 4.320 -0.004 0.000 0.212 79 K C 1.738 178.296 176.600 -0.069 0.000 1.049 79 K CA 2.151 58.392 56.287 -0.076 0.000 0.932 79 K CB -1.354 31.120 32.500 -0.044 0.000 0.717 79 K HN 0.340 nan 8.250 nan 0.000 0.441 80 D N 0.209 120.575 120.400 -0.057 0.000 2.172 80 D HA -0.152 4.486 4.640 -0.004 0.000 0.196 80 D C 2.141 178.415 176.300 -0.043 0.000 0.999 80 D CA 2.572 56.566 54.000 -0.011 0.000 0.856 80 D CB -0.395 40.467 40.800 0.104 0.000 0.934 80 D HN 0.726 nan 8.370 nan 0.000 0.453 81 T N -4.581 109.893 114.554 -0.133 0.000 3.034 81 T HA 0.345 4.692 4.350 -0.004 0.000 0.248 81 T C 1.763 176.393 174.700 -0.116 0.000 1.040 81 T CA 0.853 62.868 62.100 -0.142 0.000 1.107 81 T CB 0.592 69.300 68.868 -0.266 0.000 0.932 81 T HN 0.235 nan 8.240 nan 0.000 0.474 82 G N 1.473 110.198 108.800 -0.125 0.000 2.157 82 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.248 82 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.248 82 G C -0.028 174.776 174.900 -0.161 0.000 0.979 82 G CA 0.067 45.097 45.100 -0.117 0.000 0.650 82 G HN 0.635 nan 8.290 nan 0.000 0.529 83 L N 0.909 122.029 121.223 -0.172 0.000 2.453 83 L HA 0.262 4.600 4.340 -0.004 0.000 0.272 83 L C 0.965 177.728 176.870 -0.179 0.000 1.182 83 L CA -0.004 54.727 54.840 -0.181 0.000 0.858 83 L CB 0.452 42.436 42.059 -0.125 0.000 1.120 83 L HN 0.065 nan 8.230 nan 0.000 0.474 84 K N 2.588 122.834 120.400 -0.256 0.000 2.148 84 K HA 0.494 4.812 4.320 -0.004 0.000 0.239 84 K C -0.610 175.992 176.600 0.004 0.000 1.018 84 K CA -0.661 55.532 56.287 -0.156 0.000 0.923 84 K CB 1.646 34.001 32.500 -0.242 0.000 1.117 84 K HN 0.242 nan 8.250 nan 0.000 0.477 85 V N 2.971 122.939 119.914 0.091 0.000 2.383 85 V HA 0.138 4.256 4.120 -0.004 0.000 0.264 85 V C -2.032 174.132 176.094 0.115 0.000 1.001 85 V CA -1.113 61.288 62.300 0.168 0.000 0.828 85 V CB 1.139 33.130 31.823 0.280 0.000 1.069 85 V HN 0.568 nan 8.190 nan 0.000 0.451 86 P HA 0.094 nan 4.420 nan 0.000 0.231 86 P C 0.245 177.568 177.300 0.038 0.000 1.168 86 P CA 0.709 63.890 63.100 0.135 0.000 0.779 86 P CB 0.443 32.293 31.700 0.250 0.000 0.844 87 M N -0.261 119.304 119.600 -0.058 0.000 2.421 87 M HA 0.359 4.836 4.480 -0.004 0.000 0.287 87 M C -2.184 173.929 176.300 -0.311 0.000 1.183 87 M CA -0.915 54.261 55.300 -0.208 0.000 0.916 87 M CB 2.444 34.802 32.600 -0.402 0.000 1.701 87 M HN -0.428 nan 8.290 nan 0.000 0.470 88 V N 2.256 121.956 119.914 -0.357 0.000 2.823 88 V HA 0.859 4.976 4.120 -0.004 0.000 0.312 88 V C -0.330 175.376 176.094 -0.648 0.000 1.072 88 V CA -0.389 61.596 62.300 -0.525 0.000 0.937 88 V CB 2.232 33.823 31.823 -0.387 0.000 1.013 88 V HN 0.988 nan 8.190 nan 0.000 0.430 89 T N 1.493 115.674 114.554 -0.622 0.000 2.841 89 T HA 0.619 4.966 4.350 -0.004 0.000 0.296 89 T C -0.904 173.593 174.700 -0.338 0.000 1.166 89 T CA -0.240 61.448 62.100 -0.687 0.000 1.007 89 T CB 2.103 70.605 68.868 -0.610 0.000 1.253 89 T HN 0.747 nan 8.240 nan 0.000 0.511 90 T N 3.081 117.516 114.554 -0.198 0.000 2.855 90 T HA 0.451 4.798 4.350 -0.004 0.000 0.281 90 T C -0.300 174.424 174.700 0.041 0.000 1.007 90 T CA -0.782 61.315 62.100 -0.005 0.000 1.009 90 T CB 1.061 69.945 68.868 0.026 0.000 0.983 90 T HN 0.540 nan 8.240 nan 0.000 0.455 91 N N 2.944 121.613 118.700 -0.052 0.000 2.402 91 N HA 0.164 4.901 4.740 -0.004 0.000 0.252 91 N C -0.444 174.772 175.510 -0.489 0.000 1.118 91 N CA -0.238 52.546 53.050 -0.442 0.000 0.945 91 N CB 0.105 38.264 38.487 -0.547 0.000 1.147 91 N HN 0.584 nan 8.380 nan 0.000 0.495 92 L N 4.648 125.531 121.223 -0.568 0.000 3.209 92 L HA 0.264 4.601 4.340 -0.004 0.000 0.279 92 L C 0.030 176.562 176.870 -0.564 0.000 1.301 92 L CA -0.164 54.095 54.840 -0.967 0.000 1.004 92 L CB -0.272 41.290 42.059 -0.829 0.000 1.402 92 L HN 0.505 nan 8.230 nan 0.000 0.577 93 F N -5.229 114.618 119.950 -0.171 0.000 2.897 93 F HA 0.248 4.772 4.527 -0.004 0.000 0.364 93 F C 1.646 177.524 175.800 0.130 0.000 0.940 93 F CA -0.151 57.840 58.000 -0.014 0.000 1.106 93 F CB -0.260 38.667 39.000 -0.122 0.000 1.034 93 F HN -0.138 nan 8.300 nan 0.000 0.583 94 S N -0.537 115.118 115.700 -0.074 0.000 2.388 94 S HA -0.034 4.433 4.470 -0.004 0.000 0.223 94 S C 0.589 175.216 174.600 0.044 0.000 1.034 94 S CA 0.725 58.955 58.200 0.050 0.000 0.963 94 S CB -0.669 62.498 63.200 -0.055 0.000 0.827 94 S HN 0.558 nan 8.310 nan 0.000 0.481 95 H N 2.955 121.981 119.070 -0.075 0.000 2.790 95 H HA 0.143 4.697 4.556 -0.004 0.000 0.358 95 H C -1.991 173.221 175.328 -0.194 0.000 1.103 95 H CA -1.224 54.659 56.048 -0.275 0.000 1.426 95 H CB 0.739 30.105 29.762 -0.659 0.000 1.424 95 H HN -0.119 nan 8.280 nan 0.000 0.599 96 P HA -0.207 nan 4.420 nan 0.000 0.220 96 P C 1.415 178.675 177.300 -0.066 0.000 1.144 96 P CA 0.776 63.762 63.100 -0.190 0.000 0.800 96 P CB 0.168 31.693 31.700 -0.292 0.000 0.772 97 V N -1.512 118.401 119.914 -0.002 0.000 2.626 97 V HA -0.166 3.952 4.120 -0.004 0.000 0.252 97 V C 1.181 177.168 176.094 -0.179 0.000 1.067 97 V CA 1.544 63.741 62.300 -0.172 0.000 1.081 97 V CB -0.934 30.675 31.823 -0.357 0.000 0.686 97 V HN -0.032 nan 8.190 nan 0.000 0.468 98 F N 1.212 121.237 119.950 0.125 0.000 2.663 98 F HA 0.208 4.733 4.527 -0.004 0.000 0.299 98 F C 1.944 177.766 175.800 0.038 0.000 1.143 98 F CA -0.062 57.986 58.000 0.080 0.000 1.387 98 F CB -0.875 38.164 39.000 0.064 0.000 1.019 98 F HN 0.292 nan 8.300 nan 0.000 0.523 99 K N -0.453 120.033 120.400 0.143 0.000 2.211 99 K HA -0.218 4.100 4.320 -0.004 0.000 0.204 99 K C 0.850 177.485 176.600 0.059 0.000 1.047 99 K CA 2.060 58.392 56.287 0.076 0.000 0.935 99 K CB -0.164 32.355 32.500 0.032 0.000 0.728 99 K HN 0.188 nan 8.250 nan 0.000 0.452 100 D N 0.097 120.546 120.400 0.082 0.000 2.431 100 D HA 0.194 4.831 4.640 -0.004 0.000 0.213 100 D C 0.010 176.355 176.300 0.075 0.000 1.130 100 D CA 0.664 54.702 54.000 0.063 0.000 0.834 100 D CB 1.017 41.861 40.800 0.075 0.000 0.985 100 D HN 0.461 nan 8.370 nan 0.000 0.504 101 G N -1.785 107.080 108.800 0.109 0.000 2.423 101 G HA2 0.241 4.198 3.960 -0.004 0.000 0.684 101 G HA3 0.241 4.198 3.960 -0.004 0.000 0.684 101 G C 0.504 175.522 174.900 0.196 0.000 1.309 101 G CA -0.393 44.752 45.100 0.075 0.000 0.950 101 G HN 0.274 nan 8.290 nan 0.000 0.587 102 G N -1.017 107.817 108.800 0.057 0.000 2.548 102 G HA2 0.436 4.394 3.960 -0.004 0.000 0.221 102 G HA3 0.436 4.394 3.960 -0.004 0.000 0.221 102 G C 1.403 176.458 174.900 0.258 0.000 1.796 102 G CA 1.045 46.185 45.100 0.068 0.000 0.889 102 G HN 0.553 nan 8.290 nan 0.000 0.599 103 F N 2.087 122.053 119.950 0.026 0.000 2.250 103 F HA -0.011 4.514 4.527 -0.004 0.000 0.301 103 F C 2.801 178.643 175.800 0.070 0.000 1.077 103 F CA 1.451 59.480 58.000 0.049 0.000 1.348 103 F CB -1.069 37.954 39.000 0.038 0.000 1.040 103 F HN 0.304 nan 8.300 nan 0.000 0.509 104 T N -4.222 110.491 114.554 0.265 0.000 3.174 104 T HA 0.195 4.543 4.350 -0.004 0.000 0.269 104 T C 0.636 175.451 174.700 0.191 0.000 1.017 104 T CA -0.094 62.135 62.100 0.215 0.000 0.899 104 T CB -0.330 68.703 68.868 0.274 0.000 1.077 104 T HN 0.001 nan 8.240 nan 0.000 0.552 105 S N 1.539 117.350 115.700 0.184 0.000 2.558 105 S HA 0.062 4.529 4.470 -0.004 0.000 0.293 105 S C 1.332 176.014 174.600 0.136 0.000 1.292 105 S CA -0.384 57.914 58.200 0.164 0.000 1.063 105 S CB 0.097 63.413 63.200 0.193 0.000 0.831 105 S HN 0.442 nan 8.310 nan 0.000 0.499 106 N N 2.620 121.389 118.700 0.116 0.000 2.223 106 N HA -0.065 4.673 4.740 -0.004 0.000 0.185 106 N C 0.310 175.870 175.510 0.083 0.000 1.016 106 N CA 0.689 53.795 53.050 0.094 0.000 0.863 106 N CB -0.322 38.214 38.487 0.082 0.000 0.983 106 N HN 0.706 nan 8.380 nan 0.000 0.429 107 D N 0.650 121.102 120.400 0.086 0.000 2.371 107 D HA -0.017 4.621 4.640 -0.004 0.000 0.256 107 D C 1.095 177.452 176.300 0.094 0.000 1.193 107 D CA -0.043 54.005 54.000 0.079 0.000 0.881 107 D CB 1.021 41.865 40.800 0.073 0.000 1.143 107 D HN 0.082 nan 8.370 nan 0.000 0.473 108 R N 2.342 122.889 120.500 0.077 0.000 2.092 108 R HA -0.147 4.191 4.340 -0.004 0.000 0.231 108 R C 2.112 178.469 176.300 0.094 0.000 1.119 108 R CA 1.692 57.839 56.100 0.079 0.000 0.970 108 R CB 0.006 30.339 30.300 0.056 0.000 0.864 108 R HN 0.493 nan 8.270 nan 0.000 0.440 109 S N -0.046 115.707 115.700 0.088 0.000 2.406 109 S HA -0.070 4.397 4.470 -0.004 0.000 0.228 109 S C 1.947 176.641 174.600 0.158 0.000 1.020 109 S CA 0.883 59.143 58.200 0.099 0.000 0.965 109 S CB -0.282 62.954 63.200 0.060 0.000 0.798 109 S HN 0.375 nan 8.310 nan 0.000 0.488 110 I N 1.651 122.321 120.570 0.166 0.000 2.353 110 I HA -0.091 4.077 4.170 -0.004 0.000 0.248 110 I C 2.957 179.267 176.117 0.322 0.000 1.119 110 I CA 0.890 62.345 61.300 0.258 0.000 1.417 110 I CB -0.288 37.836 38.000 0.207 0.000 1.078 110 I HN 0.236 nan 8.210 nan 0.000 0.421 111 R N 0.867 121.508 120.500 0.234 0.000 2.073 111 R HA -0.134 4.203 4.340 -0.004 0.000 0.234 111 R C 2.442 178.859 176.300 0.196 0.000 1.134 111 R CA 1.332 57.565 56.100 0.223 0.000 0.952 111 R CB -0.439 29.953 30.300 0.153 0.000 0.850 111 R HN 0.371 nan 8.270 nan 0.000 0.433 112 R N -0.117 120.480 120.500 0.162 0.000 2.081 112 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 112 R C 2.184 178.600 176.300 0.192 0.000 1.131 112 R CA 1.493 57.672 56.100 0.132 0.000 0.960 112 R CB -0.489 29.878 30.300 0.112 0.000 0.856 112 R HN 0.162 nan 8.270 nan 0.000 0.436 113 F N 1.704 121.735 119.950 0.136 0.000 2.102 113 F HA -0.159 4.365 4.527 -0.004 0.000 0.298 113 F C 2.319 178.275 175.800 0.261 0.000 1.105 113 F CA 1.333 59.431 58.000 0.163 0.000 1.239 113 F CB -0.602 38.474 39.000 0.127 0.000 0.991 113 F HN -0.004 nan 8.300 nan 0.000 0.474 114 A N 0.328 123.272 122.820 0.207 0.000 1.883 114 A HA -0.206 4.112 4.320 -0.004 0.000 0.217 114 A C 2.144 179.823 177.584 0.158 0.000 1.186 114 A CA 1.921 54.063 52.037 0.176 0.000 0.624 114 A CB -1.367 17.828 19.000 0.325 0.000 0.822 114 A HN 0.508 nan 8.150 nan 0.000 0.444 115 L N -0.478 120.868 121.223 0.206 0.000 2.093 115 L HA 0.019 4.356 4.340 -0.004 0.000 0.208 115 L C 2.610 179.467 176.870 -0.022 0.000 1.085 115 L CA 2.098 57.007 54.840 0.116 0.000 0.755 115 L CB -0.772 41.229 42.059 -0.097 0.000 0.904 115 L HN 0.332 nan 8.230 nan 0.000 0.435 116 A N -0.663 122.120 122.820 -0.062 0.000 1.930 116 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 116 A C 2.441 179.976 177.584 -0.082 0.000 1.175 116 A CA 1.733 53.706 52.037 -0.105 0.000 0.627 116 A CB -0.570 18.432 19.000 0.004 0.000 0.815 116 A HN 0.477 nan 8.150 nan 0.000 0.443 117 K N -0.256 120.051 120.400 -0.155 0.000 2.063 117 K HA -0.110 4.207 4.320 -0.004 0.000 0.208 117 K C 1.815 178.414 176.600 -0.003 0.000 1.048 117 K CA 1.646 57.855 56.287 -0.131 0.000 0.928 117 K CB -0.251 32.065 32.500 -0.305 0.000 0.713 117 K HN 0.239 nan 8.250 nan 0.000 0.442 118 V N 1.647 121.580 119.914 0.031 0.000 2.307 118 V HA -0.252 3.866 4.120 -0.004 0.000 0.245 118 V C 2.310 178.379 176.094 -0.040 0.000 1.045 118 V CA 1.572 63.945 62.300 0.121 0.000 1.024 118 V CB -0.332 31.657 31.823 0.278 0.000 0.651 118 V HN 0.330 nan 8.190 nan 0.000 0.449 119 L N -0.750 120.356 121.223 -0.195 0.000 2.012 119 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 119 L C 2.518 179.167 176.870 -0.369 0.000 1.073 119 L CA 2.113 56.681 54.840 -0.454 0.000 0.748 119 L CB -0.835 40.820 42.059 -0.673 0.000 0.891 119 L HN 0.435 nan 8.230 nan 0.000 0.431 120 H N -1.258 117.741 119.070 -0.119 0.000 2.353 120 H HA -0.170 4.384 4.556 -0.004 0.000 0.300 120 H C 2.140 177.480 175.328 0.020 0.000 1.090 120 H CA 1.634 57.660 56.048 -0.036 0.000 1.327 120 H CB -0.023 29.719 29.762 -0.034 0.000 1.383 120 H HN 0.253 nan 8.280 nan 0.000 0.508 121 N N 0.464 119.254 118.700 0.149 0.000 2.289 121 N HA -0.097 4.640 4.740 -0.004 0.000 0.184 121 N C 1.553 177.165 175.510 0.169 0.000 1.016 121 N CA 0.704 53.881 53.050 0.211 0.000 0.872 121 N CB -0.100 38.568 38.487 0.302 0.000 0.973 121 N HN 0.329 nan 8.380 nan 0.000 0.433 122 I N 0.217 120.735 120.570 -0.087 0.000 2.315 122 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 122 I C 1.426 177.474 176.117 -0.114 0.000 1.117 122 I CA 0.939 62.085 61.300 -0.256 0.000 1.404 122 I CB -0.187 37.666 38.000 -0.244 0.000 1.071 122 I HN 0.126 nan 8.210 nan 0.000 0.419 123 D N 0.646 121.072 120.400 0.044 0.000 2.097 123 D HA -0.185 4.453 4.640 -0.004 0.000 0.195 123 D C 2.036 178.319 176.300 -0.027 0.000 0.989 123 D CA 1.202 55.224 54.000 0.038 0.000 0.827 123 D CB -0.347 40.585 40.800 0.220 0.000 0.966 123 D HN 0.178 nan 8.370 nan 0.000 0.456 124 L N 0.978 122.240 121.223 0.065 0.000 2.083 124 L HA -0.074 4.263 4.340 -0.004 0.000 0.209 124 L C 2.139 179.057 176.870 0.080 0.000 1.083 124 L CA 1.706 56.608 54.840 0.102 0.000 0.752 124 L CB -0.710 41.452 42.059 0.172 0.000 0.899 124 L HN -0.035 nan 8.230 nan 0.000 0.433 125 A N -0.327 122.530 122.820 0.062 0.000 1.883 125 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 125 A C 2.476 180.025 177.584 -0.059 0.000 1.186 125 A CA 2.126 54.193 52.037 0.051 0.000 0.624 125 A CB -1.296 17.814 19.000 0.183 0.000 0.822 125 A HN 0.593 nan 8.150 nan 0.000 0.444 126 A N -0.517 122.149 122.820 -0.257 0.000 1.851 126 A HA -0.241 4.077 4.320 -0.004 0.000 0.216 126 A C 2.072 179.554 177.584 -0.170 0.000 1.195 126 A CA 1.927 53.723 52.037 -0.401 0.000 0.622 126 A CB -0.766 17.498 19.000 -1.227 0.000 0.831 126 A HN 0.648 nan 8.150 nan 0.000 0.444 127 E N -0.815 119.319 120.200 -0.111 0.000 2.114 127 E HA -0.227 4.120 4.350 -0.004 0.000 0.199 127 E C 1.849 178.478 176.600 0.049 0.000 1.008 127 E CA 1.678 58.078 56.400 -0.001 0.000 0.810 127 E CB -0.172 29.549 29.700 0.034 0.000 0.739 127 E HN 0.551 nan 8.360 nan 0.000 0.456 128 M N -1.066 118.584 119.600 0.084 0.000 2.492 128 M HA 0.044 4.522 4.480 -0.004 0.000 0.262 128 M C 1.413 177.769 176.300 0.094 0.000 1.090 128 M CA 1.198 56.581 55.300 0.138 0.000 1.110 128 M CB 0.006 32.746 32.600 0.233 0.000 1.407 128 M HN 0.319 nan 8.290 nan 0.000 0.470 129 G N 1.423 110.253 108.800 0.050 0.000 2.204 129 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.244 129 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.244 129 G C 0.158 175.088 174.900 0.051 0.000 1.062 129 G CA 0.171 45.296 45.100 0.042 0.000 0.798 129 G HN 0.767 nan 8.290 nan 0.000 0.496 130 A N -0.671 122.174 122.820 0.042 0.000 2.388 130 A HA 0.717 5.034 4.320 -0.004 0.000 0.257 130 A C 1.036 178.650 177.584 0.050 0.000 1.095 130 A CA 0.734 52.796 52.037 0.042 0.000 0.791 130 A CB 0.423 19.435 19.000 0.020 0.000 1.029 130 A HN 0.556 nan 8.150 nan 0.000 0.489 131 E N 0.576 120.812 120.200 0.060 0.000 2.307 131 E HA 0.084 4.432 4.350 -0.004 0.000 0.195 131 E C -0.105 176.536 176.600 0.069 0.000 0.975 131 E CA 0.854 57.288 56.400 0.056 0.000 0.878 131 E CB 0.302 30.033 29.700 0.052 0.000 0.845 131 E HN 0.572 nan 8.360 nan 0.000 0.488 132 T N 0.418 115.014 114.554 0.069 0.000 2.841 132 T HA 0.445 4.793 4.350 -0.004 0.000 0.283 132 T C -1.417 173.327 174.700 0.074 0.000 1.000 132 T CA -0.633 61.516 62.100 0.082 0.000 0.977 132 T CB 1.300 70.180 68.868 0.020 0.000 0.979 132 T HN -0.008 nan 8.240 nan 0.000 0.446 133 F N 3.339 123.281 119.950 -0.013 0.000 2.403 133 F HA 0.623 5.148 4.527 -0.004 0.000 0.355 133 F C -0.678 175.109 175.800 -0.021 0.000 1.119 133 F CA -0.750 57.232 58.000 -0.030 0.000 1.007 133 F CB 0.808 39.823 39.000 0.025 0.000 1.194 133 F HN 0.287 nan 8.300 nan 0.000 0.443 134 V N 7.104 126.723 119.914 -0.492 0.000 2.539 134 V HA 0.393 4.510 4.120 -0.004 0.000 0.292 134 V C -0.037 175.867 176.094 -0.317 0.000 1.045 134 V CA -0.538 61.587 62.300 -0.291 0.000 0.945 134 V CB 1.793 33.447 31.823 -0.282 0.000 0.993 134 V HN 0.717 nan 8.190 nan 0.000 0.464 135 M N 4.802 124.366 119.600 -0.060 0.000 2.053 135 M HA 0.299 4.776 4.480 -0.004 0.000 0.297 135 M C -1.563 174.786 176.300 0.083 0.000 0.921 135 M CA -0.150 55.148 55.300 -0.003 0.000 0.918 135 M CB 1.715 34.362 32.600 0.079 0.000 1.499 135 M HN 0.771 nan 8.290 nan 0.000 0.422 136 W N 3.815 125.045 121.300 -0.117 0.000 2.296 136 W HA 0.632 5.289 4.660 -0.004 0.000 0.316 136 W C -0.030 176.406 176.519 -0.138 0.000 1.022 136 W CA -0.982 56.302 57.345 -0.101 0.000 1.324 136 W CB 1.231 30.632 29.460 -0.098 0.000 1.227 136 W HN 0.709 nan 8.180 nan 0.000 0.409 137 G N 3.736 112.225 108.800 -0.518 0.000 3.209 137 G HA2 0.306 4.264 3.960 -0.004 0.000 0.274 137 G HA3 0.306 4.264 3.960 -0.004 0.000 0.274 137 G C 0.875 175.173 174.900 -1.002 0.000 0.850 137 G CA 0.021 44.744 45.100 -0.628 0.000 1.907 137 G HN 0.831 nan 8.290 nan 0.000 0.591 138 G N 1.117 108.921 108.800 -1.659 0.000 2.484 138 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.218 138 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.218 138 G C 1.614 176.011 174.900 -0.839 0.000 1.130 138 G CA 0.015 43.978 45.100 -1.896 0.000 0.784 138 G HN 0.447 nan 8.290 nan 0.000 0.543 139 R N 0.399 120.567 120.500 -0.552 0.000 2.397 139 R HA 0.129 4.466 4.340 -0.004 0.000 0.241 139 R C -0.366 175.769 176.300 -0.276 0.000 0.914 139 R CA -0.012 55.911 56.100 -0.296 0.000 1.071 139 R CB 0.471 30.703 30.300 -0.113 0.000 1.116 139 R HN 0.258 nan 8.270 nan 0.000 0.524 140 E N 1.485 121.481 120.200 -0.340 0.000 2.070 140 E HA 0.427 4.775 4.350 -0.004 0.000 0.282 140 E C 0.694 176.904 176.600 -0.650 0.000 1.104 140 E CA -0.042 56.199 56.400 -0.264 0.000 0.876 140 E CB 0.980 30.612 29.700 -0.115 0.000 1.055 140 E HN 0.358 nan 8.360 nan 0.000 0.401 141 G N 1.411 109.702 108.800 -0.849 0.000 2.398 141 G HA2 0.327 4.285 3.960 -0.004 0.000 0.251 141 G HA3 0.327 4.285 3.960 -0.004 0.000 0.251 141 G C -0.986 173.554 174.900 -0.599 0.000 1.277 141 G CA -0.052 44.272 45.100 -1.294 0.000 0.927 141 G HN 0.776 nan 8.290 nan 0.000 0.477 142 S N -1.746 113.700 115.700 -0.423 0.000 2.611 142 S HA 0.694 5.162 4.470 -0.004 0.000 0.268 142 S C -0.170 174.264 174.600 -0.277 0.000 1.156 142 S CA 0.099 58.159 58.200 -0.234 0.000 0.817 142 S CB 2.106 65.249 63.200 -0.095 0.000 1.122 142 S HN 0.574 nan 8.310 nan 0.000 0.466 143 E N -0.593 119.381 120.200 -0.378 0.000 2.290 143 E HA 0.333 4.681 4.350 -0.004 0.000 0.197 143 E C -0.936 175.206 176.600 -0.764 0.000 0.948 143 E CA 0.734 56.747 56.400 -0.646 0.000 0.895 143 E CB 0.104 29.252 29.700 -0.919 0.000 0.865 143 E HN 0.619 nan 8.360 nan 0.000 0.486 144 Y N 0.162 120.452 120.300 -0.017 0.000 2.446 144 Y HA 0.306 4.854 4.550 -0.004 0.000 0.345 144 Y C 0.699 176.606 175.900 0.012 0.000 0.984 144 Y CA -1.279 56.821 58.100 -0.001 0.000 1.058 144 Y CB 1.276 39.738 38.460 0.003 0.000 1.220 144 Y HN -0.224 nan 8.280 nan 0.000 0.455 145 D N 2.028 122.520 120.400 0.153 0.000 2.219 145 D HA -0.081 4.557 4.640 -0.004 0.000 0.205 145 D C 1.944 178.312 176.300 0.113 0.000 0.970 145 D CA 1.476 55.541 54.000 0.108 0.000 0.851 145 D CB -0.141 40.708 40.800 0.083 0.000 0.943 145 D HN 0.937 nan 8.370 nan 0.000 0.488 146 G N -0.283 108.590 108.800 0.121 0.000 2.985 146 G HA2 -0.060 3.897 3.960 -0.004 0.000 0.209 146 G HA3 -0.060 3.897 3.960 -0.004 0.000 0.209 146 G C 1.607 176.564 174.900 0.097 0.000 1.165 146 G CA -0.022 45.133 45.100 0.092 0.000 0.776 146 G HN 0.113 nan 8.290 nan 0.000 0.541 147 S N -0.086 115.692 115.700 0.130 0.000 2.423 147 S HA 0.069 4.537 4.470 -0.004 0.000 0.231 147 S C 0.989 175.660 174.600 0.119 0.000 1.014 147 S CA 0.869 59.148 58.200 0.131 0.000 0.965 147 S CB 0.066 63.362 63.200 0.159 0.000 0.785 147 S HN 0.175 nan 8.310 nan 0.000 0.495 148 K N 1.301 121.778 120.400 0.130 0.000 2.435 148 K HA 0.276 4.594 4.320 -0.004 0.000 0.251 148 K C -1.337 175.312 176.600 0.081 0.000 0.954 148 K CA -0.672 55.695 56.287 0.132 0.000 0.820 148 K CB 1.366 34.015 32.500 0.248 0.000 1.292 148 K HN -0.039 nan 8.250 nan 0.000 0.436 149 D N 3.023 123.450 120.400 0.046 0.000 2.347 149 D HA 0.135 4.772 4.640 -0.004 0.000 0.235 149 D C 0.902 177.182 176.300 -0.035 0.000 1.149 149 D CA -0.229 53.779 54.000 0.013 0.000 0.850 149 D CB 0.851 41.657 40.800 0.009 0.000 1.061 149 D HN 0.399 nan 8.370 nan 0.000 0.487 150 L N 3.410 124.608 121.223 -0.041 0.000 2.131 150 L HA -0.123 4.214 4.340 -0.004 0.000 0.210 150 L C 2.454 179.228 176.870 -0.159 0.000 1.092 150 L CA 1.220 55.984 54.840 -0.127 0.000 0.759 150 L CB -0.274 41.756 42.059 -0.049 0.000 0.903 150 L HN 0.469 nan 8.230 nan 0.000 0.435 151 A N -0.026 122.744 122.820 -0.082 0.000 1.898 151 A HA -0.019 4.299 4.320 -0.004 0.000 0.214 151 A C 2.549 180.097 177.584 -0.061 0.000 1.183 151 A CA 1.311 53.314 52.037 -0.057 0.000 0.622 151 A CB -0.603 18.382 19.000 -0.025 0.000 0.824 151 A HN 0.339 nan 8.150 nan 0.000 0.444 152 A N 0.073 122.861 122.820 -0.054 0.000 1.933 152 A HA 0.161 4.478 4.320 -0.004 0.000 0.218 152 A C 2.481 180.029 177.584 -0.061 0.000 1.175 152 A CA 2.023 54.038 52.037 -0.036 0.000 0.628 152 A CB -1.007 17.985 19.000 -0.014 0.000 0.814 152 A HN 1.030 nan 8.150 nan 0.000 0.444 153 A N -0.123 122.606 122.820 -0.152 0.000 1.883 153 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 153 A C 2.158 179.608 177.584 -0.224 0.000 1.186 153 A CA 1.711 53.590 52.037 -0.263 0.000 0.624 153 A CB -0.646 17.924 19.000 -0.718 0.000 0.822 153 A HN 0.490 nan 8.150 nan 0.000 0.444 154 L N -0.722 120.379 121.223 -0.204 0.000 2.156 154 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 154 L C 2.014 178.954 176.870 0.116 0.000 1.095 154 L CA 1.119 55.950 54.840 -0.015 0.000 0.770 154 L CB -0.563 41.495 42.059 -0.003 0.000 0.914 154 L HN 0.280 nan 8.230 nan 0.000 0.439 155 D N -0.039 120.388 120.400 0.045 0.000 2.117 155 D HA -0.126 4.511 4.640 -0.004 0.000 0.198 155 D C 2.367 178.701 176.300 0.057 0.000 0.982 155 D CA 0.905 54.933 54.000 0.047 0.000 0.828 155 D CB -0.119 40.689 40.800 0.013 0.000 0.967 155 D HN 0.138 nan 8.370 nan 0.000 0.464 156 R N 0.130 120.657 120.500 0.044 0.000 2.096 156 R HA -0.048 4.290 4.340 -0.004 0.000 0.235 156 R C 2.191 178.551 176.300 0.100 0.000 1.127 156 R CA 0.472 56.604 56.100 0.053 0.000 0.968 156 R CB -0.712 29.624 30.300 0.059 0.000 0.861 156 R HN 0.260 nan 8.270 nan 0.000 0.440 157 M N 0.761 120.459 119.600 0.163 0.000 2.099 157 M HA -0.107 4.370 4.480 -0.004 0.000 0.262 157 M C 2.310 178.858 176.300 0.413 0.000 1.067 157 M CA 1.629 57.097 55.300 0.280 0.000 1.124 157 M CB -0.253 32.398 32.600 0.085 0.000 1.353 157 M HN -0.074 nan 8.290 nan 0.000 0.410 158 R N -0.187 120.573 120.500 0.434 0.000 2.083 158 R HA -0.226 4.111 4.340 -0.004 0.000 0.237 158 R C 2.225 178.571 176.300 0.077 0.000 1.137 158 R CA 2.213 58.455 56.100 0.237 0.000 0.951 158 R CB -0.551 29.775 30.300 0.045 0.000 0.851 158 R HN 0.632 nan 8.270 nan 0.000 0.434 159 E N -1.026 119.186 120.200 0.020 0.000 2.070 159 E HA -0.182 4.165 4.350 -0.004 0.000 0.197 159 E C 1.805 178.305 176.600 -0.167 0.000 1.004 159 E CA 1.572 57.937 56.400 -0.058 0.000 0.805 159 E CB -0.329 29.333 29.700 -0.063 0.000 0.744 159 E HN 0.555 nan 8.360 nan 0.000 0.451 160 G N 0.209 108.800 108.800 -0.347 0.000 2.421 160 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.216 160 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.216 160 G C 1.658 176.300 174.900 -0.431 0.000 1.171 160 G CA 0.986 45.542 45.100 -0.907 0.000 0.775 160 G HN 0.241 nan 8.290 nan 0.000 0.543 161 V N 1.131 121.049 119.914 0.007 0.000 2.343 161 V HA -0.137 3.981 4.120 -0.004 0.000 0.247 161 V C 2.524 178.695 176.094 0.129 0.000 1.051 161 V CA 2.112 64.545 62.300 0.223 0.000 1.036 161 V CB -0.366 31.688 31.823 0.385 0.000 0.654 161 V HN 0.237 nan 8.190 nan 0.000 0.451 162 D N -0.206 120.245 120.400 0.084 0.000 2.144 162 D HA -0.103 4.534 4.640 -0.004 0.000 0.200 162 D C 2.316 178.686 176.300 0.116 0.000 0.978 162 D CA 1.638 55.724 54.000 0.144 0.000 0.833 162 D CB -0.173 40.678 40.800 0.085 0.000 0.961 162 D HN 0.411 nan 8.370 nan 0.000 0.470 163 T N 0.641 115.198 114.554 0.005 0.000 2.674 163 T HA -0.137 4.211 4.350 -0.004 0.000 0.265 163 T C 2.032 176.726 174.700 -0.010 0.000 1.039 163 T CA 1.680 63.764 62.100 -0.027 0.000 1.150 163 T CB -0.398 68.408 68.868 -0.102 0.000 0.864 163 T HN 0.171 nan 8.240 nan 0.000 0.427 164 A N 1.504 124.315 122.820 -0.014 0.000 1.948 164 A HA 0.039 4.357 4.320 -0.004 0.000 0.220 164 A C 2.618 180.236 177.584 0.057 0.000 1.177 164 A CA 2.066 54.119 52.037 0.026 0.000 0.636 164 A CB -1.116 17.927 19.000 0.072 0.000 0.815 164 A HN 0.536 nan 8.150 nan 0.000 0.449 165 A N -0.690 122.159 122.820 0.047 0.000 1.873 165 A HA 0.190 4.507 4.320 -0.004 0.000 0.215 165 A C 2.435 179.897 177.584 -0.202 0.000 1.186 165 A CA 1.794 53.831 52.037 -0.001 0.000 0.616 165 A CB -1.364 17.696 19.000 0.101 0.000 0.823 165 A HN 0.740 nan 8.150 nan 0.000 0.442 166 G N -1.785 106.831 108.800 -0.306 0.000 2.422 166 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.218 166 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.218 166 G C 1.541 176.332 174.900 -0.182 0.000 1.146 166 G CA 1.257 46.101 45.100 -0.426 0.000 0.769 166 G HN 0.560 nan 8.290 nan 0.000 0.547 167 Y N 1.310 121.501 120.300 -0.181 0.000 2.145 167 Y HA -0.093 4.454 4.550 -0.004 0.000 0.286 167 Y C 2.609 178.406 175.900 -0.173 0.000 1.145 167 Y CA 1.458 59.465 58.100 -0.155 0.000 1.148 167 Y CB -0.204 38.182 38.460 -0.122 0.000 0.981 167 Y HN 0.183 nan 8.280 nan 0.000 0.507 168 I N 0.138 120.636 120.570 -0.120 0.000 2.163 168 I HA -0.360 3.807 4.170 -0.004 0.000 0.243 168 I C 2.399 178.363 176.117 -0.256 0.000 1.085 168 I CA 1.775 62.987 61.300 -0.146 0.000 1.347 168 I CB -0.467 37.548 38.000 0.026 0.000 1.044 168 I HN 0.168 nan 8.210 nan 0.000 0.408 169 K N 0.571 120.841 120.400 -0.217 0.000 2.009 169 K HA -0.208 4.109 4.320 -0.004 0.000 0.210 169 K C 1.840 178.292 176.600 -0.246 0.000 1.049 169 K CA 1.811 57.976 56.287 -0.202 0.000 0.929 169 K CB -0.227 32.145 32.500 -0.213 0.000 0.714 169 K HN 0.241 nan 8.250 nan 0.000 0.440 170 D N 0.587 120.814 120.400 -0.288 0.000 2.149 170 D HA -0.139 4.498 4.640 -0.004 0.000 0.198 170 D C 1.449 177.504 176.300 -0.407 0.000 0.990 170 D CA 1.207 55.030 54.000 -0.296 0.000 0.839 170 D CB 0.104 40.750 40.800 -0.257 0.000 0.948 170 D HN 0.104 nan 8.370 nan 0.000 0.460 171 K N -0.490 119.523 120.400 -0.645 0.000 2.374 171 K HA 0.180 4.497 4.320 -0.004 0.000 0.196 171 K C 1.016 177.231 176.600 -0.641 0.000 1.023 171 K CA 0.400 56.205 56.287 -0.805 0.000 1.103 171 K CB 0.846 32.407 32.500 -1.564 0.000 0.848 171 K HN 0.109 nan 8.250 nan 0.000 0.528 172 G N 2.345 110.891 108.800 -0.424 0.000 2.323 172 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.292 172 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.292 172 G C -0.442 174.395 174.900 -0.106 0.000 1.040 172 G CA 0.067 45.037 45.100 -0.216 0.000 0.942 172 G HN 0.147 nan 8.290 nan 0.000 0.506 173 Y N -0.206 120.026 120.300 -0.114 0.000 2.336 173 Y HA 0.290 4.838 4.550 -0.004 0.000 0.331 173 Y C 1.133 177.004 175.900 -0.049 0.000 1.211 173 Y CA -1.735 56.320 58.100 -0.076 0.000 1.346 173 Y CB 0.729 39.137 38.460 -0.087 0.000 1.271 173 Y HN 0.231 nan 8.280 nan 0.000 0.538 174 N N 4.368 123.157 118.700 0.149 0.000 3.188 174 N HA 0.238 4.976 4.740 -0.004 0.000 0.279 174 N C -1.532 174.018 175.510 0.067 0.000 1.213 174 N CA 0.201 53.294 53.050 0.072 0.000 1.138 174 N CB -0.371 38.148 38.487 0.052 0.000 1.417 174 N HN 0.555 nan 8.380 nan 0.000 0.526 175 L N 1.320 122.591 121.223 0.081 0.000 2.424 175 L HA 0.531 4.869 4.340 -0.004 0.000 0.258 175 L C -0.394 176.543 176.870 0.111 0.000 0.995 175 L CA -0.818 54.078 54.840 0.093 0.000 0.821 175 L CB 2.740 44.865 42.059 0.110 0.000 1.383 175 L HN 0.131 nan 8.230 nan 0.000 0.410 176 R N 1.524 122.114 120.500 0.149 0.000 2.750 176 R HA 0.677 5.015 4.340 -0.004 0.000 0.281 176 R C -1.176 175.329 176.300 0.341 0.000 0.972 176 R CA -0.822 55.427 56.100 0.248 0.000 0.912 176 R CB 2.663 33.076 30.300 0.188 0.000 1.187 176 R HN 0.432 nan 8.270 nan 0.000 0.464 177 I N 1.511 122.304 120.570 0.373 0.000 2.385 177 I HA 0.410 4.578 4.170 -0.004 0.000 0.294 177 I C -0.079 176.213 176.117 0.292 0.000 0.988 177 I CA -0.364 61.144 61.300 0.347 0.000 1.265 177 I CB 1.786 39.970 38.000 0.306 0.000 1.388 177 I HN 0.578 nan 8.210 nan 0.000 0.480 178 A N 7.584 130.535 122.820 0.219 0.000 2.335 178 A HA 0.714 5.031 4.320 -0.004 0.000 0.304 178 A C -0.703 176.942 177.584 0.102 0.000 1.118 178 A CA -0.558 51.554 52.037 0.126 0.000 0.757 178 A CB 0.747 19.857 19.000 0.183 0.000 1.188 178 A HN 0.646 nan 8.150 nan 0.000 0.460 179 L N 1.533 122.810 121.223 0.091 0.000 2.350 179 L HA 0.466 4.803 4.340 -0.004 0.000 0.275 179 L C 0.503 177.451 176.870 0.130 0.000 1.099 179 L CA -0.249 54.661 54.840 0.118 0.000 0.808 179 L CB 1.299 43.439 42.059 0.135 0.000 1.149 179 L HN 0.827 nan 8.230 nan 0.000 0.442 180 E N 4.572 124.877 120.200 0.176 0.000 2.141 180 E HA 0.355 4.702 4.350 -0.004 0.000 0.259 180 E C -2.489 174.308 176.600 0.328 0.000 0.883 180 E CA -1.946 54.603 56.400 0.250 0.000 0.744 180 E CB 1.615 31.475 29.700 0.266 0.000 1.150 180 E HN 0.264 nan 8.360 nan 0.000 0.420 181 P HA 0.230 nan 4.420 nan 0.000 0.279 181 P C -1.328 176.105 177.300 0.222 0.000 1.239 181 P CA -0.407 62.812 63.100 0.199 0.000 0.789 181 P CB 0.932 32.731 31.700 0.164 0.000 0.933 182 K N 3.392 123.835 120.400 0.071 0.000 2.550 182 K HA 0.326 4.644 4.320 -0.004 0.000 0.252 182 K C -2.338 174.203 176.600 -0.099 0.000 0.943 182 K CA -1.814 54.404 56.287 -0.115 0.000 0.806 182 K CB 2.182 34.564 32.500 -0.196 0.000 1.289 182 K HN 0.058 nan 8.250 nan 0.000 0.435 183 P HA -0.118 nan 4.420 nan 0.000 0.216 183 P C -0.590 176.638 177.300 -0.120 0.000 1.153 183 P CA 1.009 64.050 63.100 -0.098 0.000 0.844 183 P CB 0.022 31.687 31.700 -0.058 0.000 0.787 184 N N -1.528 117.105 118.700 -0.113 0.000 3.020 184 N HA 0.109 4.847 4.740 -0.004 0.000 0.248 184 N C -1.317 174.143 175.510 -0.082 0.000 1.480 184 N CA -0.554 52.429 53.050 -0.111 0.000 0.874 184 N CB 1.562 39.995 38.487 -0.090 0.000 1.433 184 N HN -0.060 nan 8.380 nan 0.000 0.530 185 E N -0.071 120.087 120.200 -0.071 0.000 7.199 185 E HA -0.096 4.251 4.350 -0.004 0.000 0.263 185 E C -2.016 174.593 176.600 0.015 0.000 1.009 185 E CA -0.146 56.238 56.400 -0.028 0.000 1.473 185 E CB 0.147 29.849 29.700 0.004 0.000 0.927 185 E HN 0.577 nan 8.360 nan 0.000 0.276 186 P HA -0.068 nan 4.420 nan 0.000 0.225 186 P C 0.137 177.377 177.300 -0.100 0.000 1.156 186 P CA 0.720 63.793 63.100 -0.045 0.000 0.787 186 P CB 0.269 31.953 31.700 -0.027 0.000 0.802 187 R N -0.123 120.282 120.500 -0.159 0.000 2.560 187 R HA 0.336 4.673 4.340 -0.004 0.000 0.270 187 R C 1.966 178.157 176.300 -0.183 0.000 1.074 187 R CA 0.104 56.086 56.100 -0.197 0.000 1.140 187 R CB -0.987 29.148 30.300 -0.276 0.000 1.073 187 R HN 0.004 nan 8.270 nan 0.000 0.527 188 G N 0.558 109.236 108.800 -0.203 0.000 2.418 188 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.217 188 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.217 188 G C -0.102 174.695 174.900 -0.172 0.000 1.158 188 G CA 0.780 45.771 45.100 -0.181 0.000 0.771 188 G HN 0.474 nan 8.290 nan 0.000 0.545 189 D N -0.432 119.837 120.400 -0.219 0.000 2.757 189 D HA 0.448 5.085 4.640 -0.004 0.000 0.249 189 D C -0.652 175.443 176.300 -0.341 0.000 1.168 189 D CA -0.337 53.531 54.000 -0.220 0.000 0.870 189 D CB 2.332 43.031 40.800 -0.168 0.000 1.411 189 D HN 0.032 nan 8.370 nan 0.000 0.525 190 I N 1.733 122.116 120.570 -0.311 0.000 2.498 190 I HA 0.296 4.464 4.170 -0.004 0.000 0.301 190 I C 0.082 175.997 176.117 -0.336 0.000 0.984 190 I CA -0.789 60.270 61.300 -0.403 0.000 1.204 190 I CB 0.899 38.721 38.000 -0.297 0.000 1.362 190 I HN 0.114 nan 8.210 nan 0.000 0.471 191 F N 4.925 124.767 119.950 -0.179 0.000 2.459 191 F HA 0.288 4.813 4.527 -0.004 0.000 0.346 191 F C 0.740 176.420 175.800 -0.201 0.000 1.128 191 F CA -0.760 57.133 58.000 -0.179 0.000 1.268 191 F CB 0.035 38.935 39.000 -0.167 0.000 1.161 191 F HN 0.253 nan 8.300 nan 0.000 0.583 192 L N 2.157 123.382 121.223 0.003 0.000 3.573 192 L HA -0.191 4.146 4.340 -0.004 0.000 0.578 192 L C -1.761 175.077 176.870 -0.053 0.000 1.299 192 L CA -0.430 54.397 54.840 -0.022 0.000 0.914 192 L CB -1.248 40.768 42.059 -0.072 0.000 1.563 192 L HN 0.472 nan 8.230 nan 0.000 0.860 193 P HA -0.086 nan 4.420 nan 0.000 0.221 193 P C 0.827 178.110 177.300 -0.028 0.000 1.150 193 P CA 1.859 64.857 63.100 -0.171 0.000 0.800 193 P CB 0.217 31.741 31.700 -0.294 0.000 0.787 194 T N -5.106 109.517 114.554 0.115 0.000 2.831 194 T HA 0.368 4.715 4.350 -0.004 0.000 0.287 194 T C 1.159 176.001 174.700 0.235 0.000 1.070 194 T CA -0.670 61.560 62.100 0.217 0.000 1.010 194 T CB 1.163 70.196 68.868 0.274 0.000 1.264 194 T HN -0.280 nan 8.240 nan 0.000 0.532 195 V N 1.333 121.362 119.914 0.191 0.000 2.282 195 V HA -0.064 4.053 4.120 -0.004 0.000 0.249 195 V C 2.932 179.107 176.094 0.134 0.000 1.057 195 V CA 2.787 65.176 62.300 0.149 0.000 1.032 195 V CB -1.501 30.389 31.823 0.112 0.000 0.645 195 V HN 1.096 nan 8.190 nan 0.000 0.447 196 G N -1.067 107.799 108.800 0.110 0.000 2.446 196 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.217 196 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.217 196 G C 1.260 176.159 174.900 -0.001 0.000 1.168 196 G CA 1.398 46.511 45.100 0.020 0.000 0.771 196 G HN 0.658 nan 8.290 nan 0.000 0.551 197 H N 0.236 119.353 119.070 0.079 0.000 2.353 197 H HA 0.042 4.596 4.556 -0.004 0.000 0.300 197 H C 2.829 178.227 175.328 0.117 0.000 1.090 197 H CA 1.210 57.311 56.048 0.087 0.000 1.327 197 H CB -0.646 29.155 29.762 0.066 0.000 1.383 197 H HN 0.357 nan 8.280 nan 0.000 0.508 198 G N 0.696 109.635 108.800 0.231 0.000 2.459 198 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.217 198 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.217 198 G C 1.663 176.681 174.900 0.197 0.000 1.183 198 G CA 1.061 46.277 45.100 0.192 0.000 0.776 198 G HN 0.298 nan 8.290 nan 0.000 0.552 199 L N 0.594 121.897 121.223 0.134 0.000 2.046 199 L HA -0.047 4.291 4.340 -0.004 0.000 0.208 199 L C 3.423 180.349 176.870 0.094 0.000 1.077 199 L CA 0.990 55.885 54.840 0.092 0.000 0.747 199 L CB -0.395 41.709 42.059 0.076 0.000 0.896 199 L HN 0.328 nan 8.230 nan 0.000 0.432 200 A N -0.099 122.784 122.820 0.106 0.000 1.855 200 A HA -0.263 4.054 4.320 -0.004 0.000 0.215 200 A C 2.169 179.830 177.584 0.128 0.000 1.191 200 A CA 1.443 53.533 52.037 0.088 0.000 0.613 200 A CB -0.884 18.153 19.000 0.061 0.000 0.829 200 A HN 0.372 nan 8.150 nan 0.000 0.442 201 F N 0.908 120.881 119.950 0.038 0.000 2.091 201 F HA -0.224 4.302 4.527 -0.003 0.000 0.299 201 F C 1.934 177.751 175.800 0.028 0.000 1.103 201 F CA 1.907 59.931 58.000 0.041 0.000 1.228 201 F CB -0.369 38.669 39.000 0.064 0.000 0.984 201 F HN 0.192 nan 8.300 nan 0.000 0.477 202 I N 0.352 120.951 120.570 0.048 0.000 2.264 202 I HA -0.278 3.890 4.170 -0.004 0.000 0.248 202 I C 1.938 177.978 176.117 -0.129 0.000 1.111 202 I CA 1.284 62.537 61.300 -0.078 0.000 1.382 202 I CB -0.570 37.432 38.000 0.003 0.000 1.060 202 I HN 0.114 nan 8.210 nan 0.000 0.418 203 E N 0.468 120.619 120.200 -0.082 0.000 2.472 203 E HA -0.151 4.196 4.350 -0.004 0.000 0.200 203 E C 1.631 178.161 176.600 -0.117 0.000 1.046 203 E CA 0.650 57.003 56.400 -0.078 0.000 0.871 203 E CB -0.103 29.575 29.700 -0.036 0.000 0.806 203 E HN 0.534 nan 8.360 nan 0.000 0.533 204 Q N -0.454 119.233 119.800 -0.189 0.000 2.282 204 Q HA 0.225 4.563 4.340 -0.004 0.000 0.206 204 Q C 0.678 176.523 176.000 -0.258 0.000 0.878 204 Q CA -0.051 55.629 55.803 -0.206 0.000 0.944 204 Q CB 0.713 29.323 28.738 -0.212 0.000 1.100 204 Q HN 0.266 nan 8.270 nan 0.000 0.509 205 L N 0.960 122.008 121.223 -0.291 0.000 2.375 205 L HA 0.148 4.486 4.340 -0.004 0.000 0.271 205 L C 1.756 178.507 176.870 -0.199 0.000 1.107 205 L CA -0.105 54.580 54.840 -0.259 0.000 0.806 205 L CB 0.902 42.817 42.059 -0.240 0.000 1.146 205 L HN 0.127 nan 8.230 nan 0.000 0.447 206 E N 1.218 121.276 120.200 -0.237 0.000 2.047 206 E HA -0.152 4.195 4.350 -0.004 0.000 0.191 206 E C 0.516 176.838 176.600 -0.463 0.000 0.987 206 E CA 1.009 57.185 56.400 -0.374 0.000 0.799 206 E CB 0.276 29.671 29.700 -0.508 0.000 0.752 206 E HN 0.552 nan 8.360 nan 0.000 0.449 207 H N -0.905 118.145 119.070 -0.033 0.000 2.539 207 H HA 0.192 4.745 4.556 -0.004 0.000 0.293 207 H C 1.154 176.487 175.328 0.008 0.000 1.156 207 H CA 0.393 56.438 56.048 -0.006 0.000 1.012 207 H CB 0.567 30.335 29.762 0.010 0.000 1.600 207 H HN 0.263 nan 8.280 nan 0.000 0.538 208 G N 1.454 110.276 108.800 0.036 0.000 2.475 208 G HA2 -0.308 3.649 3.960 -0.004 0.000 0.220 208 G HA3 -0.308 3.649 3.960 -0.004 0.000 0.220 208 G C 1.556 176.502 174.900 0.076 0.000 1.125 208 G CA 0.948 46.062 45.100 0.024 0.000 0.755 208 G HN 0.520 nan 8.290 nan 0.000 0.565 209 D N 1.548 122.006 120.400 0.097 0.000 2.158 209 D HA -0.207 4.431 4.640 -0.004 0.000 0.197 209 D C 2.246 178.664 176.300 0.197 0.000 0.995 209 D CA 1.406 55.479 54.000 0.122 0.000 0.846 209 D CB -0.478 40.376 40.800 0.090 0.000 0.941 209 D HN 0.621 nan 8.370 nan 0.000 0.456 210 I N -1.866 118.830 120.570 0.210 0.000 3.941 210 I HA 0.258 4.426 4.170 -0.004 0.000 0.335 210 I C -0.474 175.870 176.117 0.379 0.000 1.402 210 I CA -0.625 60.844 61.300 0.281 0.000 1.112 210 I CB 0.665 38.771 38.000 0.176 0.000 1.043 210 I HN -0.296 nan 8.210 nan 0.000 0.395 211 V N 1.848 121.908 119.914 0.244 0.000 2.448 211 V HA 0.870 4.987 4.120 -0.004 0.000 0.295 211 V C 0.593 176.499 176.094 -0.314 0.000 1.025 211 V CA -0.188 62.161 62.300 0.081 0.000 0.859 211 V CB 0.896 32.772 31.823 0.089 0.000 0.988 211 V HN 0.426 nan 8.190 nan 0.000 0.431 212 G N 3.599 111.918 108.800 -0.802 0.000 3.166 212 G HA2 0.757 4.714 3.960 -0.004 0.000 0.267 212 G HA3 0.757 4.714 3.960 -0.004 0.000 0.267 212 G C -1.404 173.169 174.900 -0.545 0.000 1.256 212 G CA -0.675 43.602 45.100 -1.372 0.000 0.859 212 G HN 0.483 nan 8.290 nan 0.000 0.590 213 L N -0.251 120.752 121.223 -0.367 0.000 2.301 213 L HA 0.529 4.867 4.340 -0.004 0.000 0.264 213 L C -1.010 175.895 176.870 0.058 0.000 1.016 213 L CA -0.821 53.981 54.840 -0.064 0.000 0.821 213 L CB 2.302 44.350 42.059 -0.019 0.000 1.346 213 L HN 0.611 nan 8.230 nan 0.000 0.429 214 N N 1.573 120.335 118.700 0.103 0.000 2.791 214 N HA 0.325 5.063 4.740 -0.004 0.000 0.265 214 N C -2.719 172.873 175.510 0.136 0.000 1.580 214 N CA -1.341 51.800 53.050 0.150 0.000 0.809 214 N CB 1.023 39.604 38.487 0.156 0.000 1.178 214 N HN 0.119 nan 8.380 nan 0.000 0.499 215 P HA 0.130 nan 4.420 nan 0.000 0.271 215 P C -0.870 176.531 177.300 0.168 0.000 1.218 215 P CA 0.107 63.325 63.100 0.196 0.000 0.780 215 P CB 0.803 32.634 31.700 0.219 0.000 0.901 216 E N 0.664 120.892 120.200 0.046 0.000 2.224 216 E HA 0.221 4.569 4.350 -0.004 0.000 0.265 216 E C 0.401 176.716 176.600 -0.476 0.000 0.878 216 E CA -0.463 55.752 56.400 -0.307 0.000 0.759 216 E CB 0.966 30.179 29.700 -0.812 0.000 1.164 216 E HN 0.257 nan 8.360 nan 0.000 0.414 217 T N 2.846 116.832 114.554 -0.946 0.000 2.565 217 T HA -0.247 4.101 4.350 -0.004 0.000 0.265 217 T C 1.576 175.937 174.700 -0.565 0.000 1.082 217 T CA 1.885 63.170 62.100 -1.357 0.000 1.173 217 T CB -0.522 67.879 68.868 -0.778 0.000 0.864 217 T HN 0.743 nan 8.240 nan 0.000 0.425 218 G N 0.311 108.913 108.800 -0.330 0.000 2.432 218 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.219 218 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.219 218 G C 1.221 176.119 174.900 -0.002 0.000 1.135 218 G CA 0.938 45.949 45.100 -0.149 0.000 0.767 218 G HN 0.670 nan 8.290 nan 0.000 0.550 219 H N 0.231 119.228 119.070 -0.121 0.000 2.270 219 H HA -0.042 4.512 4.556 -0.004 0.000 0.299 219 H C 2.629 177.956 175.328 -0.002 0.000 1.077 219 H CA 0.985 57.003 56.048 -0.050 0.000 1.294 219 H CB 0.233 29.984 29.762 -0.018 0.000 1.371 219 H HN 0.255 nan 8.280 nan 0.000 0.491 220 E N 1.161 121.468 120.200 0.180 0.000 2.110 220 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 220 E C 2.074 178.735 176.600 0.102 0.000 0.988 220 E CA 0.849 57.353 56.400 0.173 0.000 0.804 220 E CB -0.267 29.613 29.700 0.299 0.000 0.745 220 E HN 0.637 nan 8.360 nan 0.000 0.458 221 Q N -0.139 119.689 119.800 0.048 0.000 2.291 221 Q HA -0.001 4.336 4.340 -0.004 0.000 0.205 221 Q C 2.067 178.065 176.000 -0.003 0.000 0.970 221 Q CA 0.774 56.583 55.803 0.010 0.000 0.876 221 Q CB -0.177 28.544 28.738 -0.029 0.000 0.935 221 Q HN 0.295 nan 8.270 nan 0.000 0.455 222 M N -0.597 119.004 119.600 0.001 0.000 2.374 222 M HA -0.070 4.407 4.480 -0.004 0.000 0.264 222 M C 1.668 177.966 176.300 -0.002 0.000 1.067 222 M CA 0.969 56.263 55.300 -0.011 0.000 1.103 222 M CB 0.210 32.801 32.600 -0.016 0.000 1.402 222 M HN 0.145 nan 8.290 nan 0.000 0.444 223 A N -0.715 122.114 122.820 0.015 0.000 2.348 223 A HA 0.489 4.807 4.320 -0.004 0.000 0.224 223 A C 1.494 179.089 177.584 0.018 0.000 1.227 223 A CA 0.469 52.517 52.037 0.018 0.000 0.885 223 A CB -0.337 18.684 19.000 0.036 0.000 0.933 223 A HN 0.554 nan 8.150 nan 0.000 0.506 224 G N -0.390 108.417 108.800 0.012 0.000 2.160 224 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.251 224 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.251 224 G C 0.113 175.016 174.900 0.004 0.000 1.008 224 G CA 0.495 45.596 45.100 0.002 0.000 0.724 224 G HN 0.446 nan 8.290 nan 0.000 0.514 225 L N -0.159 121.080 121.223 0.028 0.000 2.456 225 L HA 0.349 4.686 4.340 -0.004 0.000 0.257 225 L C 0.867 177.755 176.870 0.030 0.000 1.162 225 L CA -0.933 53.926 54.840 0.032 0.000 0.808 225 L CB 0.621 42.723 42.059 0.072 0.000 1.136 225 L HN 0.163 nan 8.230 nan 0.000 0.466 226 N N 0.863 119.550 118.700 -0.022 0.000 2.406 226 N HA -0.014 4.723 4.740 -0.004 0.000 0.251 226 N C 0.483 176.050 175.510 0.097 0.000 1.069 226 N CA 0.012 53.027 53.050 -0.059 0.000 0.947 226 N CB 0.725 38.974 38.487 -0.397 0.000 1.111 226 N HN 0.508 nan 8.380 nan 0.000 0.497 227 F N 3.701 123.657 119.950 0.010 0.000 2.171 227 F HA -0.121 4.404 4.527 -0.004 0.000 0.300 227 F C 1.935 177.782 175.800 0.077 0.000 1.090 227 F CA 1.408 59.438 58.000 0.049 0.000 1.293 227 F CB -0.160 38.870 39.000 0.051 0.000 1.013 227 F HN 0.439 nan 8.300 nan 0.000 0.486 228 T N -0.970 113.600 114.554 0.026 0.000 2.821 228 T HA -0.184 4.164 4.350 -0.004 0.000 0.267 228 T C 1.786 176.515 174.700 0.049 0.000 1.046 228 T CA 1.733 63.829 62.100 -0.005 0.000 1.139 228 T CB -0.627 68.320 68.868 0.131 0.000 0.871 228 T HN 0.493 nan 8.240 nan 0.000 0.454 229 H N 0.311 119.336 119.070 -0.076 0.000 2.326 229 H HA -0.013 4.541 4.556 -0.004 0.000 0.301 229 H C 2.753 178.033 175.328 -0.079 0.000 1.081 229 H CA 0.857 56.862 56.048 -0.071 0.000 1.334 229 H CB -0.343 29.379 29.762 -0.067 0.000 1.385 229 H HN 0.428 nan 8.280 nan 0.000 0.504 230 G N 1.789 110.614 108.800 0.042 0.000 2.459 230 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.217 230 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.217 230 G C 1.806 176.646 174.900 -0.100 0.000 1.183 230 G CA 1.283 46.373 45.100 -0.017 0.000 0.776 230 G HN 0.515 nan 8.290 nan 0.000 0.552 231 I N -0.739 119.657 120.570 -0.291 0.000 2.361 231 I HA 0.106 4.274 4.170 -0.004 0.000 0.251 231 I C 2.818 178.895 176.117 -0.067 0.000 1.133 231 I CA 1.418 62.551 61.300 -0.277 0.000 1.413 231 I CB -0.408 37.248 38.000 -0.573 0.000 1.073 231 I HN 0.148 nan 8.210 nan 0.000 0.424 232 A N 0.863 123.690 122.820 0.011 0.000 1.883 232 A HA -0.293 4.025 4.320 -0.004 0.000 0.217 232 A C 2.481 180.165 177.584 0.167 0.000 1.186 232 A CA 2.221 54.373 52.037 0.191 0.000 0.624 232 A CB -0.911 18.176 19.000 0.145 0.000 0.822 232 A HN 0.669 nan 8.150 nan 0.000 0.444 233 Q N -0.866 118.977 119.800 0.070 0.000 2.084 233 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 233 Q C 2.250 178.383 176.000 0.221 0.000 0.978 233 Q CA 1.425 57.299 55.803 0.118 0.000 0.844 233 Q CB -0.318 28.446 28.738 0.043 0.000 0.898 233 Q HN 0.642 nan 8.270 nan 0.000 0.426 234 A N 0.768 123.666 122.820 0.130 0.000 1.877 234 A HA -0.178 4.140 4.320 -0.004 0.000 0.216 234 A C 2.033 179.712 177.584 0.158 0.000 1.186 234 A CA 1.034 53.138 52.037 0.112 0.000 0.620 234 A CB -0.828 18.199 19.000 0.045 0.000 0.822 234 A HN 0.482 nan 8.150 nan 0.000 0.443 235 L N -2.128 119.207 121.223 0.187 0.000 2.012 235 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 235 L C 2.515 179.548 176.870 0.271 0.000 1.073 235 L CA 2.030 57.019 54.840 0.248 0.000 0.748 235 L CB -0.379 41.864 42.059 0.306 0.000 0.891 235 L HN 0.796 nan 8.230 nan 0.000 0.431 236 W N 0.523 121.865 121.300 0.071 0.000 2.338 236 W HA -0.252 4.406 4.660 -0.003 0.000 0.304 236 W C 2.262 178.785 176.519 0.006 0.000 1.212 236 W CA 1.863 59.199 57.345 -0.017 0.000 1.264 236 W CB -0.175 29.228 29.460 -0.095 0.000 1.142 236 W HN 0.141 nan 8.180 nan 0.000 0.512 237 A N -0.136 122.719 122.820 0.059 0.000 2.206 237 A HA 0.006 4.323 4.320 -0.004 0.000 0.211 237 A C 0.848 178.404 177.584 -0.047 0.000 1.158 237 A CA 1.198 53.176 52.037 -0.099 0.000 0.761 237 A CB -0.542 18.491 19.000 0.055 0.000 0.801 237 A HN 0.454 nan 8.150 nan 0.000 0.473 238 E N -1.763 118.461 120.200 0.040 0.000 2.759 238 E HA -0.159 4.189 4.350 -0.004 0.000 0.280 238 E C -0.169 176.571 176.600 0.233 0.000 1.009 238 E CA 0.622 57.092 56.400 0.117 0.000 0.849 238 E CB -0.912 28.827 29.700 0.065 0.000 1.415 238 E HN 0.436 nan 8.360 nan 0.000 0.412 239 K N -0.006 120.502 120.400 0.181 0.000 2.447 239 K HA 0.169 4.487 4.320 -0.004 0.000 0.205 239 K C 0.191 176.850 176.600 0.098 0.000 1.059 239 K CA -0.289 56.042 56.287 0.073 0.000 1.065 239 K CB 0.479 32.946 32.500 -0.056 0.000 0.885 239 K HN 0.086 nan 8.250 nan 0.000 0.545 240 L N 2.173 123.548 121.223 0.254 0.000 2.395 240 L HA 0.202 4.540 4.340 -0.004 0.000 0.268 240 L C 0.263 177.432 176.870 0.498 0.000 1.223 240 L CA 0.138 55.116 54.840 0.230 0.000 1.093 240 L CB -0.388 41.736 42.059 0.109 0.000 1.349 240 L HN -0.102 nan 8.230 nan 0.000 0.427 241 F N 2.243 122.306 119.950 0.188 0.000 2.569 241 F HA 0.189 4.713 4.527 -0.005 0.000 0.295 241 F C 1.242 177.250 175.800 0.346 0.000 1.115 241 F CA 0.102 58.245 58.000 0.240 0.000 1.450 241 F CB -0.461 38.643 39.000 0.174 0.000 1.107 241 F HN 0.534 nan 8.300 nan 0.000 0.563 242 H N -1.789 117.479 119.070 0.329 0.000 2.967 242 H HA 0.479 5.032 4.556 -0.004 0.000 0.318 242 H C -1.525 173.808 175.328 0.007 0.000 1.375 242 H CA -0.747 55.422 56.048 0.202 0.000 1.132 242 H CB 2.010 31.847 29.762 0.125 0.000 1.848 242 H HN -0.064 nan 8.280 nan 0.000 0.524 243 I N 1.833 122.207 120.570 -0.326 0.000 2.752 243 I HA 0.190 4.357 4.170 -0.004 0.000 0.295 243 I C -1.522 174.503 176.117 -0.154 0.000 1.219 243 I CA -0.608 60.568 61.300 -0.206 0.000 1.030 243 I CB 2.179 39.957 38.000 -0.369 0.000 1.259 243 I HN 0.442 nan 8.210 nan 0.000 0.423 244 D N 7.649 128.026 120.400 -0.039 0.000 2.344 244 D HA 0.523 5.161 4.640 -0.004 0.000 0.239 244 D C -0.918 175.254 176.300 -0.213 0.000 1.064 244 D CA 0.056 54.014 54.000 -0.071 0.000 0.829 244 D CB 2.079 42.865 40.800 -0.024 0.000 1.129 244 D HN 0.299 nan 8.370 nan 0.000 0.506 245 L N 3.216 124.247 121.223 -0.320 0.000 2.322 245 L HA 0.529 4.866 4.340 -0.004 0.000 0.281 245 L C 0.206 177.061 176.870 -0.024 0.000 1.014 245 L CA -0.724 53.942 54.840 -0.290 0.000 0.815 245 L CB 1.070 42.717 42.059 -0.688 0.000 1.247 245 L HN 0.401 nan 8.230 nan 0.000 0.421 246 N N 1.455 120.215 118.700 0.100 0.000 3.387 246 N HA 0.581 5.319 4.740 -0.004 0.000 0.294 246 N C -1.009 174.561 175.510 0.100 0.000 1.519 246 N CA -0.604 52.519 53.050 0.121 0.000 0.875 246 N CB 1.173 39.671 38.487 0.020 0.000 1.657 246 N HN 0.495 nan 8.380 nan 0.000 0.527 247 G N -1.405 107.400 108.800 0.009 0.000 2.524 247 G HA2 0.569 4.527 3.960 -0.004 0.000 0.310 247 G HA3 0.569 4.527 3.960 -0.004 0.000 0.310 247 G C -1.694 173.164 174.900 -0.069 0.000 1.279 247 G CA -0.311 44.765 45.100 -0.039 0.000 0.974 247 G HN 0.658 nan 8.290 nan 0.000 0.484 248 Q N 0.127 119.876 119.800 -0.085 0.000 2.284 248 Q HA 0.475 4.813 4.340 -0.004 0.000 0.269 248 Q C -0.837 175.106 176.000 -0.095 0.000 1.026 248 Q CA -0.541 55.195 55.803 -0.112 0.000 0.831 248 Q CB 1.636 30.304 28.738 -0.117 0.000 1.322 248 Q HN 0.501 nan 8.270 nan 0.000 0.419 249 R N 2.617 123.053 120.500 -0.106 0.000 2.575 249 R HA 0.663 5.000 4.340 -0.004 0.000 0.281 249 R C -0.380 175.872 176.300 -0.080 0.000 1.272 249 R CA 0.169 56.223 56.100 -0.077 0.000 1.417 249 R CB 0.763 31.026 30.300 -0.061 0.000 1.121 249 R HN 0.956 nan 8.270 nan 0.000 0.583 250 G N 1.659 110.417 108.800 -0.069 0.000 2.707 250 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.686 250 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.686 250 G C -0.342 174.516 174.900 -0.070 0.000 1.315 250 G CA -1.105 43.960 45.100 -0.058 0.000 0.832 250 G HN 0.410 nan 8.290 nan 0.000 0.573 251 I N 2.013 122.556 120.570 -0.045 0.000 2.406 251 I HA 0.419 4.587 4.170 -0.004 0.000 0.293 251 I C 0.842 176.942 176.117 -0.029 0.000 1.101 251 I CA 0.438 61.717 61.300 -0.036 0.000 1.334 251 I CB 0.055 38.044 38.000 -0.017 0.000 1.421 251 I HN 0.839 nan 8.210 nan 0.000 0.513 252 K N 5.175 125.546 120.400 -0.049 0.000 2.719 252 K HA 0.275 4.593 4.320 -0.004 0.000 0.281 252 K C -0.766 175.814 176.600 -0.034 0.000 0.991 252 K CA -1.068 55.217 56.287 -0.003 0.000 0.760 252 K CB 0.468 32.960 32.500 -0.013 0.000 1.438 252 K HN 0.220 nan 8.250 nan 0.000 0.350 253 Y N 1.106 121.409 120.300 0.004 0.000 2.554 253 Y HA 0.071 4.619 4.550 -0.004 0.000 0.353 253 Y C 0.011 175.904 175.900 -0.012 0.000 1.269 253 Y CA -0.277 57.824 58.100 0.003 0.000 1.494 253 Y CB -0.015 38.462 38.460 0.027 0.000 1.365 253 Y HN 0.544 nan 8.280 nan 0.000 0.664 254 D N 1.686 122.070 120.400 -0.027 0.000 2.343 254 D HA 0.021 4.659 4.640 -0.004 0.000 0.255 254 D C -0.110 176.075 176.300 -0.192 0.000 1.187 254 D CA -0.332 53.585 54.000 -0.138 0.000 0.875 254 D CB 1.553 42.317 40.800 -0.061 0.000 1.136 254 D HN 0.863 nan 8.370 nan 0.000 0.469 255 Q N 1.083 120.682 119.800 -0.335 0.000 2.165 255 Q HA -0.060 4.277 4.340 -0.004 0.000 0.197 255 Q C -0.223 175.691 176.000 -0.143 0.000 0.952 255 Q CA 0.132 55.779 55.803 -0.259 0.000 0.848 255 Q CB 0.147 28.708 28.738 -0.294 0.000 0.931 255 Q HN 0.562 nan 8.270 nan 0.000 0.470 256 D N 0.754 121.075 120.400 -0.132 0.000 2.705 256 D HA -0.148 4.489 4.640 -0.004 0.000 0.240 256 D C -0.674 175.618 176.300 -0.012 0.000 1.137 256 D CA 0.632 54.576 54.000 -0.094 0.000 0.677 256 D CB -1.241 39.447 40.800 -0.186 0.000 1.049 256 D HN 0.218 nan 8.370 nan 0.000 0.427 257 L N -0.844 120.380 121.223 0.002 0.000 2.479 257 L HA 0.348 4.686 4.340 -0.004 0.000 0.249 257 L C 1.417 178.306 176.870 0.033 0.000 1.178 257 L CA -0.950 53.914 54.840 0.040 0.000 0.811 257 L CB 0.386 42.461 42.059 0.027 0.000 1.187 257 L HN -0.208 nan 8.230 nan 0.000 0.480 258 V N 0.574 120.408 119.914 -0.133 0.000 2.872 258 V HA -0.125 3.992 4.120 -0.004 0.000 0.307 258 V C 0.170 176.117 176.094 -0.245 0.000 1.072 258 V CA -0.061 61.989 62.300 -0.417 0.000 1.148 258 V CB 0.435 31.724 31.823 -0.889 0.000 0.954 258 V HN 0.377 nan 8.190 nan 0.000 0.490 259 F N 3.766 123.528 119.950 -0.313 0.000 2.590 259 F HA 0.461 4.986 4.527 -0.004 0.000 0.389 259 F C 1.182 176.930 175.800 -0.087 0.000 1.049 259 F CA 0.976 58.908 58.000 -0.114 0.000 1.199 259 F CB 0.041 39.075 39.000 0.056 0.000 1.058 259 F HN 0.767 nan 8.300 nan 0.000 0.556 260 G N 4.443 112.885 108.800 -0.597 0.000 2.238 260 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.217 260 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.217 260 G C 0.898 175.765 174.900 -0.053 0.000 0.996 260 G CA 0.208 45.066 45.100 -0.403 0.000 0.632 260 G HN 0.792 nan 8.290 nan 0.000 0.503 261 H N 0.716 119.673 119.070 -0.189 0.000 2.539 261 H HA 0.369 4.923 4.556 -0.004 0.000 0.269 261 H C 1.941 177.206 175.328 -0.104 0.000 0.980 261 H CA 0.103 56.079 56.048 -0.119 0.000 1.152 261 H CB 0.726 30.441 29.762 -0.078 0.000 1.407 261 H HN 0.499 nan 8.280 nan 0.000 0.564 262 G N 0.225 109.014 108.800 -0.017 0.000 3.271 262 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.174 262 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.174 262 G C -0.428 174.432 174.900 -0.066 0.000 1.385 262 G CA -0.348 44.722 45.100 -0.049 0.000 0.979 262 G HN 0.119 nan 8.290 nan 0.000 0.610 263 D N 0.716 121.077 120.400 -0.065 0.000 2.367 263 D HA 0.076 4.714 4.640 -0.004 0.000 0.255 263 D C 1.436 177.699 176.300 -0.061 0.000 1.300 263 D CA -0.405 53.567 54.000 -0.047 0.000 0.959 263 D CB 0.908 41.694 40.800 -0.022 0.000 1.064 263 D HN 0.077 nan 8.370 nan 0.000 0.509 264 L N 3.928 125.108 121.223 -0.072 0.000 2.056 264 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 264 L C 2.050 178.903 176.870 -0.029 0.000 1.078 264 L CA 1.778 56.563 54.840 -0.092 0.000 0.749 264 L CB -0.722 41.273 42.059 -0.106 0.000 0.901 264 L HN 0.354 nan 8.230 nan 0.000 0.433 265 T N -1.535 113.026 114.554 0.013 0.000 2.746 265 T HA -0.198 4.149 4.350 -0.004 0.000 0.267 265 T C 2.078 176.946 174.700 0.281 0.000 1.039 265 T CA 1.598 63.770 62.100 0.119 0.000 1.142 265 T CB -0.447 68.483 68.868 0.103 0.000 0.866 265 T HN 0.422 nan 8.240 nan 0.000 0.444 266 S N 0.714 116.531 115.700 0.196 0.000 2.382 266 S HA -0.073 4.395 4.470 -0.004 0.000 0.228 266 S C 2.379 177.122 174.600 0.239 0.000 1.027 266 S CA 1.235 59.573 58.200 0.230 0.000 0.991 266 S CB -0.537 62.748 63.200 0.142 0.000 0.823 266 S HN 0.536 nan 8.310 nan 0.000 0.469 267 A N 0.884 123.767 122.820 0.105 0.000 1.858 267 A HA -0.051 4.267 4.320 -0.004 0.000 0.216 267 A C 1.935 179.580 177.584 0.102 0.000 1.190 267 A CA 1.755 53.785 52.037 -0.012 0.000 0.617 267 A CB -1.226 17.479 19.000 -0.492 0.000 0.827 267 A HN 0.643 nan 8.150 nan 0.000 0.443 268 F N -0.121 119.771 119.950 -0.097 0.000 2.063 268 F HA -0.236 4.288 4.527 -0.004 0.000 0.298 268 F C 1.877 177.579 175.800 -0.163 0.000 1.109 268 F CA 2.036 59.923 58.000 -0.189 0.000 1.212 268 F CB -0.589 38.208 39.000 -0.339 0.000 0.973 268 F HN 0.208 nan 8.300 nan 0.000 0.480 269 F N 0.054 119.975 119.950 -0.049 0.000 2.325 269 F HA -0.111 4.413 4.527 -0.004 0.000 0.299 269 F C 2.451 178.206 175.800 -0.073 0.000 1.090 269 F CA 1.512 59.438 58.000 -0.123 0.000 1.392 269 F CB -1.275 37.739 39.000 0.024 0.000 1.053 269 F HN -0.089 nan 8.300 nan 0.000 0.521 270 T N -0.238 114.428 114.554 0.187 0.000 2.643 270 T HA -0.146 4.201 4.350 -0.004 0.000 0.264 270 T C 2.291 177.019 174.700 0.046 0.000 1.045 270 T CA 1.639 63.845 62.100 0.176 0.000 1.155 270 T CB -0.617 68.493 68.868 0.404 0.000 0.863 270 T HN 0.006 nan 8.240 nan 0.000 0.420 271 V N 1.954 121.862 119.914 -0.010 0.000 2.287 271 V HA -0.231 3.886 4.120 -0.004 0.000 0.248 271 V C 2.361 178.335 176.094 -0.200 0.000 1.053 271 V CA 2.243 64.427 62.300 -0.194 0.000 1.027 271 V CB -0.795 30.833 31.823 -0.325 0.000 0.646 271 V HN 0.545 nan 8.190 nan 0.000 0.447 272 D N -0.091 120.138 120.400 -0.285 0.000 2.092 272 D HA -0.229 4.408 4.640 -0.004 0.000 0.193 272 D C 2.136 178.347 176.300 -0.148 0.000 0.994 272 D CA 1.807 55.658 54.000 -0.250 0.000 0.828 272 D CB -0.191 40.406 40.800 -0.339 0.000 0.963 272 D HN 0.377 nan 8.370 nan 0.000 0.450 273 L N -0.264 120.883 121.223 -0.127 0.000 2.017 273 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 273 L C 2.345 179.114 176.870 -0.169 0.000 1.073 273 L CA 1.000 55.711 54.840 -0.215 0.000 0.745 273 L CB -0.179 41.759 42.059 -0.201 0.000 0.894 273 L HN 0.217 nan 8.230 nan 0.000 0.432 274 L N -0.680 120.503 121.223 -0.066 0.000 2.027 274 L HA -0.168 4.169 4.340 -0.004 0.000 0.206 274 L C 2.741 179.643 176.870 0.053 0.000 1.074 274 L CA 0.970 55.837 54.840 0.045 0.000 0.745 274 L CB -0.674 41.476 42.059 0.152 0.000 0.898 274 L HN 0.242 nan 8.230 nan 0.000 0.433 275 E N 0.314 120.530 120.200 0.027 0.000 2.028 275 E HA -0.113 4.235 4.350 -0.004 0.000 0.190 275 E C 1.864 178.451 176.600 -0.020 0.000 0.984 275 E CA 1.124 57.539 56.400 0.025 0.000 0.800 275 E CB -0.368 29.352 29.700 0.033 0.000 0.758 275 E HN 0.481 nan 8.360 nan 0.000 0.448 276 N N -0.074 118.589 118.700 -0.061 0.000 2.405 276 N HA 0.070 4.807 4.740 -0.004 0.000 0.175 276 N C 1.200 176.651 175.510 -0.099 0.000 1.051 276 N CA 0.913 53.923 53.050 -0.068 0.000 0.899 276 N CB 0.742 39.187 38.487 -0.071 0.000 1.000 276 N HN 0.207 nan 8.380 nan 0.000 0.451 277 G N 0.946 109.631 108.800 -0.192 0.000 2.539 277 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.256 277 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.256 277 G C -0.801 173.821 174.900 -0.464 0.000 1.233 277 G CA -0.369 44.520 45.100 -0.352 0.000 0.936 277 G HN 0.136 nan 8.290 nan 0.000 0.571 278 F N 1.847 121.828 119.950 0.051 0.000 2.404 278 F HA 0.540 5.064 4.527 -0.004 0.000 0.339 278 F C -0.647 175.192 175.800 0.065 0.000 1.105 278 F CA -1.509 56.521 58.000 0.051 0.000 1.087 278 F CB 1.567 40.600 39.000 0.055 0.000 1.143 278 F HN 0.158 nan 8.300 nan 0.000 0.491 279 P HA -0.170 nan 4.420 nan 0.000 0.217 279 P C 0.714 178.197 177.300 0.304 0.000 1.148 279 P CA 1.463 64.699 63.100 0.227 0.000 0.828 279 P CB 0.256 32.031 31.700 0.126 0.000 0.783 280 N N -1.321 117.541 118.700 0.271 0.000 2.280 280 N HA 0.175 4.912 4.740 -0.004 0.000 0.192 280 N C 0.773 176.386 175.510 0.173 0.000 1.109 280 N CA 0.911 54.099 53.050 0.231 0.000 0.855 280 N CB 0.595 39.194 38.487 0.187 0.000 0.974 280 N HN 0.127 nan 8.380 nan 0.000 0.482 281 G N -0.514 108.408 108.800 0.204 0.000 2.692 281 G HA2 0.273 4.230 3.960 -0.004 0.000 0.686 281 G HA3 0.273 4.230 3.960 -0.004 0.000 0.686 281 G C -0.145 174.875 174.900 0.201 0.000 1.243 281 G CA -0.531 44.674 45.100 0.174 0.000 0.782 281 G HN 0.577 nan 8.290 nan 0.000 0.625 282 G N 1.082 110.008 108.800 0.211 0.000 2.356 282 G HA2 0.751 4.709 3.960 -0.004 0.000 0.266 282 G HA3 0.751 4.709 3.960 -0.004 0.000 0.266 282 G C -2.681 172.372 174.900 0.256 0.000 1.312 282 G CA 0.487 45.713 45.100 0.210 0.000 0.922 282 G HN 1.443 nan 8.290 nan 0.000 0.480 283 P HA 0.471 nan 4.420 nan 0.000 0.270 283 P C -0.908 176.550 177.300 0.263 0.000 1.223 283 P CA 0.173 63.427 63.100 0.256 0.000 0.785 283 P CB 0.939 32.781 31.700 0.236 0.000 0.923 284 K N 0.247 120.742 120.400 0.159 0.000 2.469 284 K HA 0.314 4.632 4.320 -0.004 0.000 0.254 284 K C -1.356 175.320 176.600 0.126 0.000 0.939 284 K CA -0.744 55.603 56.287 0.100 0.000 0.812 284 K CB 1.931 34.458 32.500 0.045 0.000 1.301 284 K HN 0.393 nan 8.250 nan 0.000 0.433 285 Y N 1.045 121.343 120.300 -0.002 0.000 2.341 285 Y HA 0.203 4.750 4.550 -0.004 0.000 0.340 285 Y C 0.310 176.192 175.900 -0.029 0.000 0.997 285 Y CA 0.374 58.469 58.100 -0.008 0.000 1.149 285 Y CB 1.626 40.072 38.460 -0.025 0.000 1.171 285 Y HN 0.591 nan 8.280 nan 0.000 0.494 286 T N 4.606 118.758 114.554 -0.670 0.000 3.084 286 T HA 0.274 4.622 4.350 -0.004 0.000 0.270 286 T C 0.634 174.933 174.700 -0.669 0.000 1.008 286 T CA 0.361 62.148 62.100 -0.521 0.000 0.900 286 T CB -0.394 68.330 68.868 -0.240 0.000 1.084 286 T HN 0.900 nan 8.240 nan 0.000 0.538 287 G N 2.628 110.636 108.800 -1.320 0.000 2.553 287 G HA2 0.487 4.444 3.960 -0.004 0.000 0.278 287 G HA3 0.487 4.444 3.960 -0.004 0.000 0.278 287 G C -2.631 171.736 174.900 -0.888 0.000 1.349 287 G CA -1.054 43.532 45.100 -0.857 0.000 1.037 287 G HN 0.101 nan 8.290 nan 0.000 0.508 288 P HA 0.329 nan 4.420 nan 0.000 0.274 288 P C -0.855 176.145 177.300 -0.500 0.000 1.231 288 P CA -0.526 61.915 63.100 -1.098 0.000 0.790 288 P CB 0.938 32.219 31.700 -0.699 0.000 0.951 289 R N 0.995 121.216 120.500 -0.465 0.000 2.369 289 R HA 0.251 4.588 4.340 -0.004 0.000 0.310 289 R C 0.256 176.121 176.300 -0.726 0.000 1.141 289 R CA -0.174 55.614 56.100 -0.520 0.000 1.116 289 R CB -0.729 29.248 30.300 -0.537 0.000 1.135 289 R HN 0.522 nan 8.270 nan 0.000 0.529 290 H N 3.602 122.207 119.070 -0.775 0.000 2.562 290 H HA 0.187 4.741 4.556 -0.004 0.000 0.314 290 H C -0.779 174.070 175.328 -0.799 0.000 1.079 290 H CA -0.569 55.093 56.048 -0.643 0.000 1.349 290 H CB 0.576 30.163 29.762 -0.291 0.000 1.432 290 H HN 0.278 nan 8.280 nan 0.000 0.479 291 F N 3.798 123.261 119.950 -0.813 0.000 2.390 291 F HA 0.086 4.611 4.527 -0.004 0.000 0.361 291 F C 0.552 175.976 175.800 -0.627 0.000 1.124 291 F CA -0.647 56.926 58.000 -0.711 0.000 1.149 291 F CB 0.759 39.230 39.000 -0.881 0.000 1.160 291 F HN 0.518 nan 8.300 nan 0.000 0.501 292 D N 4.872 125.132 120.400 -0.233 0.000 2.477 292 D HA 0.208 4.845 4.640 -0.004 0.000 0.239 292 D C -1.055 175.297 176.300 0.086 0.000 1.102 292 D CA -0.144 53.804 54.000 -0.088 0.000 0.901 292 D CB 0.116 40.934 40.800 0.030 0.000 1.026 292 D HN 0.364 nan 8.370 nan 0.000 0.515 293 Y N 0.090 120.325 120.300 -0.108 0.000 2.818 293 Y HA 0.694 5.241 4.550 -0.004 0.000 0.322 293 Y C -1.562 174.270 175.900 -0.113 0.000 1.323 293 Y CA -1.324 56.715 58.100 -0.103 0.000 1.090 293 Y CB 1.118 39.530 38.460 -0.080 0.000 1.328 293 Y HN -0.081 nan 8.280 nan 0.000 0.482 294 K N 1.654 121.691 120.400 -0.604 0.000 2.513 294 K HA 0.455 4.772 4.320 -0.004 0.000 0.251 294 K C -3.110 173.265 176.600 -0.375 0.000 0.939 294 K CA -2.024 53.870 56.287 -0.654 0.000 0.793 294 K CB 2.412 34.443 32.500 -0.782 0.000 1.241 294 K HN 0.382 nan 8.250 nan 0.000 0.431 295 P HA 0.066 nan 4.420 nan 0.000 0.271 295 P C -0.810 176.599 177.300 0.181 0.000 1.226 295 P CA -0.191 62.906 63.100 -0.006 0.000 0.765 295 P CB 0.779 32.414 31.700 -0.108 0.000 0.835 296 S N 3.054 118.855 115.700 0.167 0.000 2.573 296 S HA -0.086 4.382 4.470 -0.004 0.000 0.297 296 S C 1.683 176.384 174.600 0.169 0.000 1.280 296 S CA -0.174 58.155 58.200 0.214 0.000 1.061 296 S CB 0.172 63.452 63.200 0.134 0.000 0.812 296 S HN 0.527 nan 8.310 nan 0.000 0.500 297 R N 1.876 122.496 120.500 0.200 0.000 2.237 297 R HA -0.110 4.228 4.340 -0.004 0.000 0.219 297 R C 1.729 178.003 176.300 -0.044 0.000 1.080 297 R CA 1.743 57.822 56.100 -0.035 0.000 0.995 297 R CB -1.127 29.099 30.300 -0.123 0.000 0.875 297 R HN 0.734 nan 8.270 nan 0.000 0.462 298 T N -2.226 112.332 114.554 0.007 0.000 2.962 298 T HA -0.048 4.300 4.350 -0.004 0.000 0.270 298 T C 0.055 174.744 174.700 -0.019 0.000 1.088 298 T CA 0.647 62.746 62.100 -0.003 0.000 1.127 298 T CB -0.155 68.727 68.868 0.022 0.000 0.883 298 T HN 0.177 nan 8.240 nan 0.000 0.493 299 D N 0.913 121.295 120.400 -0.031 0.000 2.193 299 D HA 0.619 5.257 4.640 -0.004 0.000 0.249 299 D C 0.643 176.882 176.300 -0.102 0.000 1.034 299 D CA -0.176 53.797 54.000 -0.046 0.000 0.902 299 D CB 1.273 42.056 40.800 -0.029 0.000 1.182 299 D HN 0.349 nan 8.370 nan 0.000 0.436 300 G N -0.300 108.457 108.800 -0.072 0.000 2.525 300 G HA2 0.082 4.040 3.960 -0.004 0.000 0.287 300 G HA3 0.082 4.040 3.960 -0.004 0.000 0.287 300 G C 0.188 175.012 174.900 -0.126 0.000 1.350 300 G CA -0.212 44.846 45.100 -0.071 0.000 1.039 300 G HN 0.485 nan 8.290 nan 0.000 0.513 301 Y N -0.509 119.769 120.300 -0.037 0.000 2.333 301 Y HA -0.110 4.437 4.550 -0.004 0.000 0.290 301 Y C 2.670 178.562 175.900 -0.013 0.000 1.144 301 Y CA 1.755 59.813 58.100 -0.069 0.000 1.228 301 Y CB 0.136 38.624 38.460 0.048 0.000 0.985 301 Y HN 0.365 nan 8.280 nan 0.000 0.542 302 D N -0.976 119.545 120.400 0.201 0.000 2.117 302 D HA -0.153 4.484 4.640 -0.004 0.000 0.197 302 D C 2.423 178.788 176.300 0.109 0.000 0.987 302 D CA 1.509 55.629 54.000 0.199 0.000 0.829 302 D CB -0.772 40.113 40.800 0.142 0.000 0.961 302 D HN 0.403 nan 8.370 nan 0.000 0.460 303 G N 0.468 109.280 108.800 0.021 0.000 2.422 303 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.218 303 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.218 303 G C 1.860 176.712 174.900 -0.081 0.000 1.146 303 G CA 0.853 45.944 45.100 -0.014 0.000 0.769 303 G HN 0.237 nan 8.290 nan 0.000 0.547 304 V N -0.129 119.635 119.914 -0.249 0.000 2.261 304 V HA -0.201 3.916 4.120 -0.004 0.000 0.246 304 V C 2.466 178.312 176.094 -0.413 0.000 1.047 304 V CA 2.004 64.021 62.300 -0.472 0.000 1.015 304 V CB -0.774 30.535 31.823 -0.857 0.000 0.642 304 V HN 0.652 nan 8.190 nan 0.000 0.446 305 W N -0.169 121.176 121.300 0.075 0.000 2.436 305 W HA -0.072 4.586 4.660 -0.004 0.000 0.284 305 W C 2.296 178.823 176.519 0.015 0.000 1.225 305 W CA 0.529 57.895 57.345 0.036 0.000 1.271 305 W CB -0.462 29.027 29.460 0.047 0.000 1.114 305 W HN 0.221 nan 8.180 nan 0.000 0.559 306 D N 0.314 120.817 120.400 0.172 0.000 2.084 306 D HA -0.209 4.429 4.640 -0.004 0.000 0.194 306 D C 2.370 178.702 176.300 0.053 0.000 0.990 306 D CA 2.317 56.378 54.000 0.102 0.000 0.826 306 D CB -0.891 39.958 40.800 0.081 0.000 0.971 306 D HN 0.115 nan 8.370 nan 0.000 0.453 307 S N 0.734 116.461 115.700 0.044 0.000 2.359 307 S HA -0.167 4.301 4.470 -0.004 0.000 0.224 307 S C 2.216 176.779 174.600 -0.062 0.000 1.035 307 S CA 1.781 59.996 58.200 0.025 0.000 1.018 307 S CB -0.497 62.813 63.200 0.182 0.000 0.876 307 S HN 0.232 nan 8.310 nan 0.000 0.448 308 A N 2.144 124.985 122.820 0.036 0.000 1.883 308 A HA -0.106 4.211 4.320 -0.004 0.000 0.217 308 A C 2.312 179.858 177.584 -0.062 0.000 1.186 308 A CA 1.804 53.819 52.037 -0.037 0.000 0.624 308 A CB -0.751 18.172 19.000 -0.127 0.000 0.822 308 A HN 0.632 nan 8.150 nan 0.000 0.444 309 K N -0.567 119.822 120.400 -0.019 0.000 2.026 309 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 309 K C 2.368 178.918 176.600 -0.082 0.000 1.048 309 K CA 1.138 57.418 56.287 -0.013 0.000 0.929 309 K CB -0.356 32.166 32.500 0.037 0.000 0.713 309 K HN 0.451 nan 8.250 nan 0.000 0.439 310 A N 2.109 124.865 122.820 -0.107 0.000 1.883 310 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 310 A C 1.845 179.259 177.584 -0.282 0.000 1.186 310 A CA 1.748 53.704 52.037 -0.136 0.000 0.624 310 A CB -0.646 18.289 19.000 -0.107 0.000 0.822 310 A HN 0.308 nan 8.150 nan 0.000 0.444 311 N N -0.426 117.973 118.700 -0.502 0.000 2.061 311 N HA -0.175 4.563 4.740 -0.004 0.000 0.193 311 N C 1.862 176.833 175.510 -0.898 0.000 1.030 311 N CA 1.980 54.499 53.050 -0.885 0.000 0.856 311 N CB -0.341 37.275 38.487 -1.451 0.000 1.023 311 N HN 0.560 nan 8.380 nan 0.000 0.424 312 M N 0.470 119.636 119.600 -0.724 0.000 2.132 312 M HA -0.063 4.414 4.480 -0.004 0.000 0.263 312 M C 2.250 178.438 176.300 -0.188 0.000 1.065 312 M CA 1.002 55.921 55.300 -0.635 0.000 1.122 312 M CB -0.120 32.278 32.600 -0.337 0.000 1.365 312 M HN 0.026 nan 8.290 nan 0.000 0.411 313 S N 0.416 116.064 115.700 -0.086 0.000 2.348 313 S HA -0.106 4.362 4.470 -0.004 0.000 0.221 313 S C 1.913 176.551 174.600 0.063 0.000 1.033 313 S CA 1.160 59.375 58.200 0.024 0.000 1.010 313 S CB -0.211 62.997 63.200 0.014 0.000 0.891 313 S HN 0.345 nan 8.310 nan 0.000 0.442 314 M N 0.439 120.055 119.600 0.028 0.000 2.088 314 M HA -0.158 4.320 4.480 -0.004 0.000 0.256 314 M C 2.022 178.436 176.300 0.190 0.000 1.071 314 M CA 1.693 57.033 55.300 0.066 0.000 1.097 314 M CB -1.447 31.160 32.600 0.012 0.000 1.315 314 M HN 0.375 nan 8.290 nan 0.000 0.406 315 Y N 0.800 121.210 120.300 0.183 0.000 2.128 315 Y HA -0.219 4.329 4.550 -0.004 0.000 0.284 315 Y C 2.249 178.315 175.900 0.277 0.000 1.154 315 Y CA 1.794 60.092 58.100 0.331 0.000 1.149 315 Y CB -0.423 38.224 38.460 0.312 0.000 0.976 315 Y HN 0.155 nan 8.280 nan 0.000 0.505 316 L N -0.974 120.527 121.223 0.463 0.000 2.109 316 L HA -0.213 4.125 4.340 -0.004 0.000 0.207 316 L C 2.351 179.348 176.870 0.210 0.000 1.086 316 L CA 0.825 55.880 54.840 0.360 0.000 0.760 316 L CB -0.576 41.683 42.059 0.333 0.000 0.910 316 L HN 0.254 nan 8.230 nan 0.000 0.437 317 L N -0.505 120.813 121.223 0.158 0.000 2.027 317 L HA -0.213 4.125 4.340 -0.004 0.000 0.206 317 L C 2.529 179.465 176.870 0.110 0.000 1.074 317 L CA 1.229 56.135 54.840 0.109 0.000 0.745 317 L CB -0.479 41.624 42.059 0.073 0.000 0.898 317 L HN 0.262 nan 8.230 nan 0.000 0.433 318 L N -0.148 121.139 121.223 0.106 0.000 2.017 318 L HA -0.249 4.089 4.340 -0.004 0.000 0.208 318 L C 2.725 179.646 176.870 0.086 0.000 1.073 318 L CA 1.355 56.267 54.840 0.120 0.000 0.745 318 L CB -0.548 41.549 42.059 0.063 0.000 0.894 318 L HN 0.256 nan 8.230 nan 0.000 0.432 319 K N 0.259 120.682 120.400 0.039 0.000 2.044 319 K HA -0.276 4.041 4.320 -0.004 0.000 0.210 319 K C 2.077 178.726 176.600 0.081 0.000 1.049 319 K CA 1.864 58.177 56.287 0.043 0.000 0.927 319 K CB -0.065 32.529 32.500 0.158 0.000 0.713 319 K HN 0.276 nan 8.250 nan 0.000 0.443 320 E N 0.172 120.441 120.200 0.114 0.000 2.023 320 E HA -0.233 4.115 4.350 -0.004 0.000 0.196 320 E C 2.172 178.855 176.600 0.138 0.000 1.003 320 E CA 1.516 57.985 56.400 0.115 0.000 0.809 320 E CB 0.059 29.827 29.700 0.114 0.000 0.755 320 E HN 0.272 nan 8.360 nan 0.000 0.449 321 R N -0.054 120.552 120.500 0.178 0.000 2.091 321 R HA -0.139 4.199 4.340 -0.004 0.000 0.238 321 R C 2.386 178.907 176.300 0.368 0.000 1.136 321 R CA 1.247 57.506 56.100 0.265 0.000 0.959 321 R CB -0.353 30.087 30.300 0.233 0.000 0.856 321 R HN 0.159 nan 8.270 nan 0.000 0.437 322 A N 0.960 123.948 122.820 0.280 0.000 1.933 322 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 322 A C 2.141 179.766 177.584 0.069 0.000 1.175 322 A CA 1.233 53.291 52.037 0.034 0.000 0.628 322 A CB -0.435 18.379 19.000 -0.310 0.000 0.814 322 A HN 0.175 nan 8.150 nan 0.000 0.444 323 L N -1.014 120.243 121.223 0.057 0.000 2.072 323 L HA -0.082 4.255 4.340 -0.004 0.000 0.205 323 L C 3.065 179.951 176.870 0.027 0.000 1.079 323 L CA 0.954 55.811 54.840 0.027 0.000 0.752 323 L CB -0.514 41.566 42.059 0.035 0.000 0.906 323 L HN 0.383 nan 8.230 nan 0.000 0.436 324 A N 0.002 122.865 122.820 0.072 0.000 1.902 324 A HA -0.263 4.054 4.320 -0.004 0.000 0.217 324 A C 2.186 179.683 177.584 -0.145 0.000 1.181 324 A CA 1.543 53.617 52.037 0.062 0.000 0.623 324 A CB -0.823 18.291 19.000 0.190 0.000 0.818 324 A HN 0.411 nan 8.150 nan 0.000 0.443 325 F N 0.973 120.665 119.950 -0.431 0.000 2.046 325 F HA -0.196 4.329 4.527 -0.004 0.000 0.297 325 F C 2.265 177.880 175.800 -0.308 0.000 1.123 325 F CA 2.031 59.601 58.000 -0.717 0.000 1.199 325 F CB -0.300 38.590 39.000 -0.182 0.000 0.972 325 F HN 0.068 nan 8.300 nan 0.000 0.474 326 R N 0.780 121.006 120.500 -0.458 0.000 2.115 326 R HA 0.040 4.378 4.340 -0.004 0.000 0.230 326 R C 2.355 178.519 176.300 -0.226 0.000 1.111 326 R CA 1.110 56.934 56.100 -0.459 0.000 0.976 326 R CB -1.701 28.429 30.300 -0.284 0.000 0.870 326 R HN 0.454 nan 8.270 nan 0.000 0.445 327 A N 1.228 123.967 122.820 -0.134 0.000 2.015 327 A HA -0.103 4.214 4.320 -0.004 0.000 0.219 327 A C 0.730 178.296 177.584 -0.030 0.000 1.163 327 A CA 0.377 52.380 52.037 -0.056 0.000 0.646 327 A CB -0.321 18.668 19.000 -0.019 0.000 0.806 327 A HN 0.141 nan 8.150 nan 0.000 0.448 328 D N -0.106 120.271 120.400 -0.039 0.000 2.412 328 D HA 0.144 4.782 4.640 -0.004 0.000 0.257 328 D C -1.666 174.661 176.300 0.046 0.000 1.217 328 D CA -1.856 52.173 54.000 0.048 0.000 0.897 328 D CB 1.041 41.934 40.800 0.156 0.000 1.132 328 D HN 0.046 nan 8.370 nan 0.000 0.493 329 P HA -0.115 nan 4.420 nan 0.000 0.218 329 P C 1.145 178.492 177.300 0.077 0.000 1.148 329 P CA 0.706 63.840 63.100 0.057 0.000 0.822 329 P CB 0.373 32.102 31.700 0.048 0.000 0.784 330 E N -0.423 119.837 120.200 0.101 0.000 2.077 330 E HA -0.108 4.239 4.350 -0.004 0.000 0.193 330 E C 2.003 178.682 176.600 0.132 0.000 0.989 330 E CA 1.106 57.575 56.400 0.115 0.000 0.800 330 E CB -0.623 29.155 29.700 0.131 0.000 0.746 330 E HN 0.069 nan 8.360 nan 0.000 0.452 331 V N 1.482 121.482 119.914 0.143 0.000 2.307 331 V HA -0.273 3.845 4.120 -0.004 0.000 0.245 331 V C 2.413 178.555 176.094 0.080 0.000 1.045 331 V CA 1.769 64.142 62.300 0.122 0.000 1.024 331 V CB -0.519 31.320 31.823 0.027 0.000 0.651 331 V HN 0.268 nan 8.190 nan 0.000 0.449 332 Q N -0.404 119.441 119.800 0.075 0.000 2.084 332 Q HA -0.251 4.087 4.340 -0.004 0.000 0.202 332 Q C 2.373 178.504 176.000 0.219 0.000 0.978 332 Q CA 1.734 57.633 55.803 0.160 0.000 0.844 332 Q CB -0.216 28.592 28.738 0.116 0.000 0.898 332 Q HN 0.674 nan 8.270 nan 0.000 0.426 333 E N 0.524 120.813 120.200 0.148 0.000 2.072 333 E HA -0.172 4.175 4.350 -0.004 0.000 0.191 333 E C 1.970 178.647 176.600 0.128 0.000 0.985 333 E CA 0.878 57.357 56.400 0.131 0.000 0.801 333 E CB 0.000 29.755 29.700 0.091 0.000 0.750 333 E HN 0.319 nan 8.360 nan 0.000 0.452 334 A N 1.185 124.079 122.820 0.124 0.000 1.883 334 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 334 A C 2.242 179.893 177.584 0.111 0.000 1.186 334 A CA 1.873 53.983 52.037 0.121 0.000 0.624 334 A CB -0.603 18.488 19.000 0.151 0.000 0.822 334 A HN 0.273 nan 8.150 nan 0.000 0.444 335 M N -0.878 118.779 119.600 0.094 0.000 2.106 335 M HA -0.203 4.274 4.480 -0.004 0.000 0.259 335 M C 2.334 178.595 176.300 -0.064 0.000 1.068 335 M CA 2.033 57.311 55.300 -0.036 0.000 1.100 335 M CB -0.321 32.161 32.600 -0.196 0.000 1.351 335 M HN 0.395 nan 8.290 nan 0.000 0.404 336 K N -0.151 120.354 120.400 0.176 0.000 2.001 336 K HA -0.120 4.198 4.320 -0.004 0.000 0.208 336 K C 1.860 178.542 176.600 0.136 0.000 1.048 336 K CA 1.891 58.353 56.287 0.290 0.000 0.932 336 K CB -0.214 32.481 32.500 0.325 0.000 0.715 336 K HN 0.281 nan 8.250 nan 0.000 0.437 337 T N 0.912 115.519 114.554 0.089 0.000 2.699 337 T HA -0.110 4.238 4.350 -0.004 0.000 0.268 337 T C 1.867 176.563 174.700 -0.006 0.000 1.036 337 T CA 1.875 63.993 62.100 0.029 0.000 1.147 337 T CB -0.209 68.669 68.868 0.016 0.000 0.862 337 T HN 0.218 nan 8.240 nan 0.000 0.446 338 S N 0.037 115.746 115.700 0.015 0.000 2.555 338 S HA 0.297 4.765 4.470 -0.004 0.000 0.230 338 S C 1.703 176.386 174.600 0.139 0.000 0.978 338 S CA 0.560 58.761 58.200 0.002 0.000 0.934 338 S CB -0.212 63.048 63.200 0.100 0.000 0.766 338 S HN 0.821 nan 8.310 nan 0.000 0.533 339 G N 0.885 109.749 108.800 0.107 0.000 2.149 339 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.235 339 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.235 339 G C 0.663 175.603 174.900 0.068 0.000 1.018 339 G CA 0.254 45.434 45.100 0.133 0.000 0.728 339 G HN 0.372 nan 8.290 nan 0.000 0.508 340 V N -0.431 119.428 119.914 -0.090 0.000 2.295 340 V HA -0.122 3.995 4.120 -0.004 0.000 0.246 340 V C 2.493 178.427 176.094 -0.267 0.000 1.049 340 V CA 2.663 64.811 62.300 -0.255 0.000 1.024 340 V CB -0.686 30.881 31.823 -0.426 0.000 0.648 340 V HN 0.424 nan 8.190 nan 0.000 0.447 341 F N 0.388 120.387 119.950 0.081 0.000 2.206 341 F HA -0.024 4.501 4.527 -0.004 0.000 0.298 341 F C 2.426 178.260 175.800 0.057 0.000 1.090 341 F CA 1.228 59.264 58.000 0.059 0.000 1.323 341 F CB -0.784 38.245 39.000 0.048 0.000 1.028 341 F HN 0.155 nan 8.300 nan 0.000 0.492 342 E N 0.643 120.963 120.200 0.200 0.000 2.209 342 E HA -0.235 4.113 4.350 -0.004 0.000 0.196 342 E C 2.133 178.795 176.600 0.103 0.000 0.993 342 E CA 0.705 57.190 56.400 0.141 0.000 0.819 342 E CB -0.224 29.556 29.700 0.132 0.000 0.745 342 E HN 0.309 nan 8.360 nan 0.000 0.477 343 L N 0.158 121.430 121.223 0.081 0.000 2.191 343 L HA -0.031 4.307 4.340 -0.004 0.000 0.212 343 L C 2.078 178.969 176.870 0.035 0.000 1.103 343 L CA 2.022 56.888 54.840 0.044 0.000 0.769 343 L CB -0.684 41.381 42.059 0.010 0.000 0.908 343 L HN 0.191 nan 8.230 nan 0.000 0.438 344 G N -1.295 107.543 108.800 0.063 0.000 2.471 344 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.219 344 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.219 344 G C 0.582 175.516 174.900 0.058 0.000 1.125 344 G CA -0.032 45.107 45.100 0.066 0.000 0.775 344 G HN 0.470 nan 8.290 nan 0.000 0.548 345 E N 1.223 121.459 120.200 0.060 0.000 2.338 345 E HA 0.327 4.674 4.350 -0.004 0.000 0.272 345 E C 0.442 177.061 176.600 0.033 0.000 1.029 345 E CA -0.269 56.159 56.400 0.048 0.000 0.872 345 E CB 0.803 30.535 29.700 0.053 0.000 1.015 345 E HN 0.220 nan 8.360 nan 0.000 0.417 346 T N 0.225 114.795 114.554 0.026 0.000 2.926 346 T HA 0.007 4.354 4.350 -0.004 0.000 0.307 346 T C 1.122 175.829 174.700 0.012 0.000 1.059 346 T CA -0.474 61.636 62.100 0.017 0.000 1.122 346 T CB 1.145 70.022 68.868 0.014 0.000 0.972 346 T HN 0.341 nan 8.240 nan 0.000 0.545 347 T N 2.130 116.685 114.554 0.003 0.000 2.737 347 T HA 0.067 4.415 4.350 -0.004 0.000 0.265 347 T C 0.882 175.577 174.700 -0.008 0.000 1.038 347 T CA 0.860 62.957 62.100 -0.005 0.000 1.144 347 T CB -0.347 68.510 68.868 -0.018 0.000 0.866 347 T HN 0.459 nan 8.240 nan 0.000 0.434 348 L N 1.942 123.160 121.223 -0.008 0.000 2.399 348 L HA 0.317 4.654 4.340 -0.004 0.000 0.266 348 L C 0.411 177.281 176.870 0.000 0.000 1.114 348 L CA -0.937 53.898 54.840 -0.008 0.000 0.804 348 L CB 0.483 42.536 42.059 -0.010 0.000 1.146 348 L HN 0.116 nan 8.230 nan 0.000 0.451 349 N N 0.987 119.688 118.700 0.001 0.000 2.467 349 N HA 0.243 4.980 4.740 -0.004 0.000 0.262 349 N C -0.134 175.378 175.510 0.004 0.000 1.234 349 N CA -0.349 52.705 53.050 0.006 0.000 0.952 349 N CB 1.127 39.618 38.487 0.007 0.000 1.158 349 N HN 0.686 nan 8.380 nan 0.000 0.463 350 A N 0.322 123.145 122.820 0.006 0.000 2.566 350 A HA 0.358 4.675 4.320 -0.004 0.000 0.245 350 A C 1.432 179.018 177.584 0.003 0.000 1.056 350 A CA 0.707 52.747 52.037 0.005 0.000 0.757 350 A CB -0.900 18.103 19.000 0.005 0.000 0.979 350 A HN 0.940 nan 8.150 nan 0.000 0.508 351 G N 1.282 110.083 108.800 0.001 0.000 2.196 351 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.268 351 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.268 351 G C 0.301 175.201 174.900 -0.001 0.000 0.975 351 G CA 0.864 45.964 45.100 -0.000 0.000 0.648 351 G HN 1.226 nan 8.290 nan 0.000 0.538 352 E N 0.968 121.168 120.200 -0.002 0.000 2.383 352 E HA 0.513 4.861 4.350 -0.004 0.000 0.264 352 E C 0.831 177.426 176.600 -0.007 0.000 1.050 352 E CA 0.197 56.595 56.400 -0.004 0.000 0.896 352 E CB 0.459 30.157 29.700 -0.004 0.000 0.982 352 E HN 0.567 nan 8.360 nan 0.000 0.424 353 S N 2.608 118.303 115.700 -0.009 0.000 2.704 353 S HA 0.598 5.066 4.470 -0.004 0.000 0.305 353 S C 0.918 175.506 174.600 -0.020 0.000 1.107 353 S CA -0.246 57.946 58.200 -0.013 0.000 0.993 353 S CB 1.561 64.754 63.200 -0.011 0.000 1.110 353 S HN 0.669 nan 8.310 nan 0.000 0.534 354 A N 1.875 124.679 122.820 -0.025 0.000 1.869 354 A HA 0.033 4.350 4.320 -0.004 0.000 0.218 354 A C 2.459 180.021 177.584 -0.037 0.000 1.203 354 A CA 2.599 54.614 52.037 -0.037 0.000 0.638 354 A CB -1.929 17.048 19.000 -0.039 0.000 0.831 354 A HN 1.597 nan 8.150 nan 0.000 0.450 355 A N 0.069 122.873 122.820 -0.027 0.000 1.884 355 A HA -0.312 4.006 4.320 -0.004 0.000 0.219 355 A C 1.757 179.333 177.584 -0.014 0.000 1.197 355 A CA 2.318 54.343 52.037 -0.020 0.000 0.637 355 A CB -1.016 17.977 19.000 -0.012 0.000 0.827 355 A HN 0.548 nan 8.150 nan 0.000 0.450 356 D N -0.421 119.973 120.400 -0.010 0.000 2.126 356 D HA -0.199 4.439 4.640 -0.004 0.000 0.190 356 D C 1.864 178.162 176.300 -0.003 0.000 1.001 356 D CA 1.712 55.710 54.000 -0.003 0.000 0.841 356 D CB -0.697 40.102 40.800 -0.003 0.000 0.949 356 D HN 0.452 nan 8.370 nan 0.000 0.446 357 L N 0.035 121.248 121.223 -0.017 0.000 2.046 357 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 357 L C 2.282 179.135 176.870 -0.027 0.000 1.077 357 L CA 1.487 56.313 54.840 -0.024 0.000 0.747 357 L CB -0.399 41.633 42.059 -0.044 0.000 0.896 357 L HN -0.032 nan 8.230 nan 0.000 0.432 358 M N 0.390 119.962 119.600 -0.047 0.000 2.073 358 M HA -0.252 4.226 4.480 -0.004 0.000 0.258 358 M C 1.808 178.121 176.300 0.021 0.000 1.070 358 M CA 2.428 57.692 55.300 -0.060 0.000 1.103 358 M CB -1.040 31.524 32.600 -0.061 0.000 1.321 358 M HN 0.649 nan 8.290 nan 0.000 0.405 359 N N -0.180 118.536 118.700 0.026 0.000 2.461 359 N HA -0.086 4.652 4.740 -0.004 0.000 0.188 359 N C -0.128 175.415 175.510 0.055 0.000 1.134 359 N CA 0.104 53.182 53.050 0.046 0.000 0.878 359 N CB -0.169 38.336 38.487 0.029 0.000 0.972 359 N HN 0.176 nan 8.380 nan 0.000 0.456 360 D N 0.987 121.422 120.400 0.059 0.000 2.422 360 D HA 0.085 4.723 4.640 -0.004 0.000 0.227 360 D C 0.898 177.255 176.300 0.097 0.000 1.190 360 D CA -0.320 53.717 54.000 0.062 0.000 0.905 360 D CB 1.445 42.271 40.800 0.044 0.000 1.034 360 D HN 0.009 nan 8.370 nan 0.000 0.507 361 S N 3.213 118.967 115.700 0.090 0.000 2.374 361 S HA -0.268 4.199 4.470 -0.004 0.000 0.227 361 S C 1.995 176.661 174.600 0.109 0.000 1.037 361 S CA 1.629 59.885 58.200 0.093 0.000 1.024 361 S CB -0.253 62.983 63.200 0.061 0.000 0.861 361 S HN 0.634 nan 8.310 nan 0.000 0.456 362 A N 0.149 123.032 122.820 0.105 0.000 1.978 362 A HA -0.025 4.293 4.320 -0.004 0.000 0.220 362 A C 2.270 179.968 177.584 0.190 0.000 1.170 362 A CA 2.026 54.145 52.037 0.136 0.000 0.636 362 A CB -0.709 18.353 19.000 0.103 0.000 0.810 362 A HN 0.560 nan 8.150 nan 0.000 0.448 363 S N -2.844 112.931 115.700 0.124 0.000 2.558 363 S HA 0.320 4.787 4.470 -0.004 0.000 0.217 363 S C 0.718 175.364 174.600 0.077 0.000 0.975 363 S CA 0.614 58.829 58.200 0.024 0.000 0.912 363 S CB -0.082 63.112 63.200 -0.011 0.000 0.776 363 S HN 0.640 nan 8.310 nan 0.000 0.526 364 F N 0.469 120.428 119.950 0.017 0.000 1.855 364 F HA 0.450 4.974 4.527 -0.004 0.000 0.229 364 F C 1.840 177.709 175.800 0.115 0.000 1.260 364 F CA 0.400 58.425 58.000 0.040 0.000 1.277 364 F CB -0.640 38.354 39.000 -0.010 0.000 1.975 364 F HN -0.052 nan 8.300 nan 0.000 0.155 365 A N 0.412 123.163 122.820 -0.116 0.000 1.892 365 A HA -0.003 4.315 4.320 -0.004 0.000 0.218 365 A C 1.968 179.498 177.584 -0.089 0.000 1.188 365 A CA 2.034 53.961 52.037 -0.182 0.000 0.631 365 A CB -1.678 17.304 19.000 -0.030 0.000 0.822 365 A HN 0.694 nan 8.150 nan 0.000 0.447 366 G N -2.177 106.631 108.800 0.012 0.000 3.523 366 G HA2 0.381 4.338 3.960 -0.004 0.000 0.270 366 G HA3 0.381 4.338 3.960 -0.004 0.000 0.270 366 G C -0.040 174.899 174.900 0.065 0.000 1.134 366 G CA -0.398 44.714 45.100 0.020 0.000 0.825 366 G HN 0.285 nan 8.290 nan 0.000 0.534 367 F N 1.587 121.498 119.950 -0.065 0.000 2.456 367 F HA 0.395 4.920 4.527 -0.004 0.000 0.358 367 F C -0.243 175.533 175.800 -0.039 0.000 1.095 367 F CA -1.729 56.253 58.000 -0.030 0.000 1.216 367 F CB 1.392 40.394 39.000 0.004 0.000 1.125 367 F HN -0.010 nan 8.300 nan 0.000 0.549 368 D N 5.281 125.216 120.400 -0.776 0.000 2.479 368 D HA 0.326 4.963 4.640 -0.004 0.000 0.218 368 D C 0.770 176.609 176.300 -0.767 0.000 1.131 368 D CA 0.151 53.814 54.000 -0.562 0.000 0.916 368 D CB 1.114 41.713 40.800 -0.335 0.000 1.022 368 D HN 0.672 nan 8.370 nan 0.000 0.515 369 A N 4.486 127.029 122.820 -0.461 0.000 1.908 369 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 369 A C 1.853 179.371 177.584 -0.110 0.000 1.181 369 A CA 1.157 53.104 52.037 -0.151 0.000 0.627 369 A CB -0.227 18.819 19.000 0.077 0.000 0.818 369 A HN 0.601 nan 8.150 nan 0.000 0.445 370 E N 0.243 120.374 120.200 -0.116 0.000 2.106 370 E HA -0.109 4.239 4.350 -0.004 0.000 0.192 370 E C 2.264 178.803 176.600 -0.102 0.000 0.984 370 E CA 1.174 57.528 56.400 -0.078 0.000 0.806 370 E CB -0.689 28.972 29.700 -0.065 0.000 0.750 370 E HN 0.591 nan 8.360 nan 0.000 0.458 371 A N 2.058 124.781 122.820 -0.162 0.000 1.873 371 A HA 0.010 4.328 4.320 -0.004 0.000 0.215 371 A C 2.523 180.029 177.584 -0.130 0.000 1.186 371 A CA 1.920 53.870 52.037 -0.145 0.000 0.616 371 A CB -0.690 18.210 19.000 -0.167 0.000 0.823 371 A HN 0.276 nan 8.150 nan 0.000 0.442 372 A N 0.001 122.718 122.820 -0.171 0.000 1.940 372 A HA 0.100 4.418 4.320 -0.004 0.000 0.219 372 A C 2.379 179.962 177.584 -0.002 0.000 1.176 372 A CA 2.078 54.078 52.037 -0.062 0.000 0.631 372 A CB -0.985 18.011 19.000 -0.007 0.000 0.814 372 A HN 1.181 nan 8.150 nan 0.000 0.446 373 A N -0.832 121.994 122.820 0.010 0.000 2.225 373 A HA -0.049 4.269 4.320 -0.004 0.000 0.215 373 A C 1.681 179.265 177.584 -0.000 0.000 1.164 373 A CA 1.316 53.377 52.037 0.040 0.000 0.710 373 A CB -0.276 18.750 19.000 0.043 0.000 0.780 373 A HN 0.465 nan 8.150 nan 0.000 0.473 374 E N -0.273 119.898 120.200 -0.047 0.000 2.442 374 E HA -0.028 4.319 4.350 -0.004 0.000 0.195 374 E C 0.859 177.392 176.600 -0.111 0.000 1.030 374 E CA -0.094 56.269 56.400 -0.062 0.000 0.869 374 E CB -0.200 29.462 29.700 -0.065 0.000 0.857 374 E HN 0.637 nan 8.360 nan 0.000 0.505 375 R N 2.615 123.004 120.500 -0.186 0.000 2.485 375 R HA -0.089 4.248 4.340 -0.004 0.000 0.304 375 R C 0.082 176.150 176.300 -0.386 0.000 0.934 375 R CA 0.105 55.990 56.100 -0.357 0.000 1.102 375 R CB 0.031 29.955 30.300 -0.627 0.000 0.906 375 R HN -0.182 nan 8.270 nan 0.000 0.407 376 N N 4.946 123.461 118.700 -0.309 0.000 2.415 376 N HA 0.011 4.748 4.740 -0.004 0.000 0.246 376 N C -0.184 175.129 175.510 -0.328 0.000 1.078 376 N CA -0.126 52.797 53.050 -0.211 0.000 0.942 376 N CB 0.252 38.667 38.487 -0.120 0.000 1.140 376 N HN 0.526 nan 8.380 nan 0.000 0.501 377 F N 3.159 122.932 119.950 -0.296 0.000 2.502 377 F HA 0.141 4.665 4.527 -0.004 0.000 0.298 377 F C 1.856 177.292 175.800 -0.608 0.000 1.111 377 F CA 0.708 58.329 58.000 -0.632 0.000 1.445 377 F CB -0.366 37.888 39.000 -1.243 0.000 1.081 377 F HN 0.648 nan 8.300 nan 0.000 0.558 378 A N -0.520 122.205 122.820 -0.158 0.000 2.791 378 A HA -0.265 4.052 4.320 -0.004 0.000 0.292 378 A C 1.082 178.708 177.584 0.070 0.000 1.487 378 A CA 0.691 52.709 52.037 -0.032 0.000 0.760 378 A CB -2.610 16.371 19.000 -0.032 0.000 1.031 378 A HN 0.331 nan 8.150 nan 0.000 0.503 379 F N -0.754 119.269 119.950 0.122 0.000 2.259 379 F HA -0.019 4.505 4.527 -0.004 0.000 0.298 379 F C 2.215 178.059 175.800 0.074 0.000 1.088 379 F CA 1.241 59.293 58.000 0.088 0.000 1.358 379 F CB -0.522 38.513 39.000 0.058 0.000 1.040 379 F HN 0.512 nan 8.300 nan 0.000 0.505 380 I N -0.343 120.369 120.570 0.236 0.000 2.113 380 I HA -0.302 3.866 4.170 -0.004 0.000 0.238 380 I C 2.694 178.892 176.117 0.135 0.000 1.070 380 I CA 1.446 62.835 61.300 0.149 0.000 1.332 380 I CB -0.597 37.467 38.000 0.106 0.000 1.044 380 I HN -0.027 nan 8.210 nan 0.000 0.402 381 R N 0.863 121.437 120.500 0.123 0.000 2.096 381 R HA -0.240 4.097 4.340 -0.004 0.000 0.240 381 R C 2.396 178.788 176.300 0.154 0.000 1.139 381 R CA 1.812 57.980 56.100 0.114 0.000 0.952 381 R CB -0.393 29.960 30.300 0.089 0.000 0.854 381 R HN 0.230 nan 8.270 nan 0.000 0.436 382 L N 1.329 122.670 121.223 0.197 0.000 2.042 382 L HA -0.174 4.163 4.340 -0.004 0.000 0.210 382 L C 1.795 178.824 176.870 0.264 0.000 1.076 382 L CA 2.018 57.011 54.840 0.255 0.000 0.749 382 L CB -0.729 41.507 42.059 0.295 0.000 0.893 382 L HN 0.209 nan 8.230 nan 0.000 0.432 383 N N -1.253 117.573 118.700 0.211 0.000 2.188 383 N HA -0.231 4.506 4.740 -0.004 0.000 0.184 383 N C 1.893 177.477 175.510 0.124 0.000 1.018 383 N CA 1.017 54.172 53.050 0.175 0.000 0.858 383 N CB -0.117 38.443 38.487 0.122 0.000 0.989 383 N HN 0.357 nan 8.380 nan 0.000 0.426 384 Q N 0.422 120.283 119.800 0.101 0.000 2.124 384 Q HA -0.011 4.326 4.340 -0.004 0.000 0.202 384 Q C 1.845 177.881 176.000 0.059 0.000 0.977 384 Q CA 1.343 57.182 55.803 0.059 0.000 0.850 384 Q CB -0.374 28.398 28.738 0.057 0.000 0.901 384 Q HN 0.488 nan 8.270 nan 0.000 0.429 385 L N -0.670 120.632 121.223 0.132 0.000 2.056 385 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 385 L C 2.322 179.294 176.870 0.170 0.000 1.078 385 L CA 1.017 55.978 54.840 0.202 0.000 0.749 385 L CB -0.738 41.505 42.059 0.307 0.000 0.901 385 L HN 0.283 nan 8.230 nan 0.000 0.433 386 A N 0.538 123.370 122.820 0.021 0.000 1.858 386 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 386 A C 2.099 179.421 177.584 -0.437 0.000 1.190 386 A CA 1.428 53.178 52.037 -0.478 0.000 0.617 386 A CB -0.516 18.220 19.000 -0.440 0.000 0.827 386 A HN 0.277 nan 8.150 nan 0.000 0.443 387 I N 0.310 120.734 120.570 -0.243 0.000 2.264 387 I HA -0.232 3.935 4.170 -0.004 0.000 0.248 387 I C 2.222 178.192 176.117 -0.245 0.000 1.111 387 I CA 1.550 62.691 61.300 -0.265 0.000 1.382 387 I CB -1.890 36.027 38.000 -0.137 0.000 1.060 387 I HN 0.459 nan 8.210 nan 0.000 0.418 388 E N -0.292 119.810 120.200 -0.162 0.000 2.106 388 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 388 E C 2.234 178.703 176.600 -0.218 0.000 0.984 388 E CA 0.826 57.129 56.400 -0.162 0.000 0.806 388 E CB -0.112 29.516 29.700 -0.120 0.000 0.750 388 E HN 0.569 nan 8.360 nan 0.000 0.458 389 H N 0.170 119.144 119.070 -0.161 0.000 2.326 389 H HA -0.105 4.449 4.556 -0.004 0.000 0.301 389 H C 2.333 177.490 175.328 -0.284 0.000 1.081 389 H CA 1.102 57.075 56.048 -0.125 0.000 1.334 389 H CB -0.145 29.627 29.762 0.017 0.000 1.385 389 H HN 0.125 nan 8.280 nan 0.000 0.504 390 L N 1.250 122.173 121.223 -0.500 0.000 2.043 390 L HA -0.159 4.178 4.340 -0.004 0.000 0.212 390 L C 2.040 178.719 176.870 -0.319 0.000 1.075 390 L CA 1.452 55.898 54.840 -0.656 0.000 0.752 390 L CB -0.818 40.604 42.059 -1.062 0.000 0.891 390 L HN 0.169 nan 8.230 nan 0.000 0.432 391 L N -0.035 121.044 121.223 -0.240 0.000 2.610 391 L HA 0.122 4.459 4.340 -0.004 0.000 0.232 391 L C 1.278 178.081 176.870 -0.113 0.000 1.149 391 L CA 0.556 55.301 54.840 -0.158 0.000 0.872 391 L CB -1.332 40.643 42.059 -0.141 0.000 0.992 391 L HN 0.620 nan 8.230 nan 0.000 0.447 392 G N 0.995 109.734 108.800 -0.103 0.000 2.338 392 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.296 392 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.296 392 G C 0.808 175.664 174.900 -0.073 0.000 1.040 392 G CA 0.626 45.691 45.100 -0.060 0.000 1.004 392 G HN 0.546 nan 8.290 nan 0.000 0.509 393 S N -1.896 113.734 115.700 -0.117 0.000 2.526 393 S HA 0.370 4.838 4.470 -0.004 0.000 0.220 393 S C 1.140 175.657 174.600 -0.138 0.000 1.017 393 S CA 0.075 58.211 58.200 -0.108 0.000 0.930 393 S CB 0.726 63.867 63.200 -0.098 0.000 0.856 393 S HN 0.643 nan 8.310 nan 0.000 0.497 394 R N 0.000 120.358 120.500 -0.237 0.000 2.786 394 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.936 56.100 -0.273 0.000 0.921 394 R CB 0.000 29.902 30.300 -0.663 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535