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 1xlb_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 0.000 176.155 176.094 0.102 0.000 1.182 2 V CA 0.000 62.365 62.300 0.108 0.000 1.235 2 V CB 0.000 31.878 31.823 0.091 0.000 1.184 3 Q N 1.740 121.605 119.800 0.108 0.000 2.320 3 Q HA 0.768 5.106 4.340 -0.004 0.000 0.268 3 Q C -2.773 173.311 176.000 0.140 0.000 1.023 3 Q CA -1.644 54.221 55.803 0.103 0.000 0.744 3 Q CB 1.814 nan 28.738 nan 0.000 1.246 3 Q HN 0.365 nan 8.270 nan 0.000 0.462 4 P HA 0.455 nan 4.420 nan 0.000 0.272 4 P C -0.334 177.070 177.300 0.174 0.000 1.223 4 P CA 0.236 63.501 63.100 0.275 0.000 0.784 4 P CB 1.303 33.259 31.700 0.426 0.000 0.923 5 T N -2.762 111.859 114.554 0.112 0.000 2.900 5 T HA 0.387 4.735 4.350 -0.004 0.000 0.303 5 T C -2.434 172.292 174.700 0.043 0.000 1.142 5 T CA -1.975 60.170 62.100 0.074 0.000 1.007 5 T CB 1.286 70.176 68.868 0.037 0.000 1.156 5 T HN -0.002 nan 8.240 nan 0.000 0.490 6 P HA -0.026 nan 4.420 nan 0.000 0.223 6 P C 1.125 178.465 177.300 0.068 0.000 1.140 6 P CA 1.152 64.387 63.100 0.226 0.000 0.783 6 P CB -0.176 31.713 31.700 0.315 0.000 0.759 7 A N -1.273 121.465 122.820 -0.137 0.000 2.275 7 A HA -0.019 4.298 4.320 -0.004 0.000 0.212 7 A C 1.692 178.823 177.584 -0.754 0.000 1.201 7 A CA 0.554 52.353 52.037 -0.398 0.000 0.843 7 A CB -0.501 18.355 19.000 -0.241 0.000 0.873 7 A HN 0.021 nan 8.150 nan 0.000 0.492 8 D N -0.148 119.872 120.400 -0.633 0.000 2.224 8 D HA -0.049 4.588 4.640 -0.004 0.000 0.205 8 D C -0.188 175.478 176.300 -1.057 0.000 0.965 8 D CA 0.777 54.248 54.000 -0.882 0.000 0.852 8 D CB -0.384 39.764 40.800 -1.087 0.000 0.947 8 D HN 0.724 nan 8.370 nan 0.000 0.494 9 H N -1.232 117.400 119.070 -0.730 0.000 2.756 9 H HA -0.180 4.373 4.556 -0.004 0.000 0.315 9 H C -0.699 174.455 175.328 -0.290 0.000 1.210 9 H CA -0.546 55.125 56.048 -0.628 0.000 1.150 9 H CB -2.024 27.339 29.762 -0.664 0.000 1.463 9 H HN 0.043 nan 8.280 nan 0.000 0.427 10 F N 1.715 121.729 119.950 0.107 0.000 2.444 10 F HA 0.247 4.771 4.527 -0.004 0.000 0.360 10 F C 1.242 177.201 175.800 0.265 0.000 1.106 10 F CA -0.233 57.840 58.000 0.121 0.000 1.170 10 F CB 0.749 39.902 39.000 0.255 0.000 1.113 10 F HN 0.103 nan 8.300 nan 0.000 0.521 11 T N 0.491 115.233 114.554 0.313 0.000 2.888 11 T HA 0.802 5.149 4.350 -0.004 0.000 0.284 11 T C -0.930 173.881 174.700 0.186 0.000 1.017 11 T CA -0.713 61.612 62.100 0.375 0.000 1.022 11 T CB 1.431 70.536 68.868 0.395 0.000 1.013 11 T HN 0.158 nan 8.240 nan 0.000 0.465 12 F N 0.191 120.276 119.950 0.225 0.000 2.565 12 F HA 0.657 5.182 4.527 -0.004 0.000 0.313 12 F C 0.784 176.577 175.800 -0.012 0.000 1.091 12 F CA -0.814 57.204 58.000 0.031 0.000 0.915 12 F CB 2.267 41.329 39.000 0.104 0.000 1.208 12 F HN 1.016 nan 8.300 nan 0.000 0.453 13 G N 1.795 110.475 108.800 -0.200 0.000 2.444 13 G HA2 0.365 4.322 3.960 -0.004 0.000 0.268 13 G HA3 0.365 4.322 3.960 -0.004 0.000 0.268 13 G C 0.554 175.174 174.900 -0.466 0.000 1.203 13 G CA -0.407 44.219 45.100 -0.790 0.000 0.835 13 G HN 0.759 nan 8.290 nan 0.000 0.543 14 L N 1.806 123.021 121.223 -0.013 0.000 2.131 14 L HA -0.006 4.332 4.340 -0.004 0.000 0.210 14 L C 2.387 179.428 176.870 0.284 0.000 1.092 14 L CA 1.857 56.856 54.840 0.265 0.000 0.759 14 L CB -0.692 41.635 42.059 0.446 0.000 0.903 14 L HN 0.865 nan 8.230 nan 0.000 0.435 15 W N -1.097 120.382 121.300 0.298 0.000 2.519 15 W HA -0.012 4.645 4.660 -0.004 0.000 0.266 15 W C 2.252 178.878 176.519 0.179 0.000 1.253 15 W CA 1.183 58.683 57.345 0.258 0.000 1.274 15 W CB -1.729 27.910 29.460 0.297 0.000 1.114 15 W HN 0.237 nan 8.180 nan 0.000 0.596 16 T N 0.417 114.755 114.554 -0.360 0.000 2.639 16 T HA -0.262 4.086 4.350 -0.004 0.000 0.261 16 T C 1.823 176.397 174.700 -0.211 0.000 1.053 16 T CA 2.577 64.467 62.100 -0.350 0.000 1.158 16 T CB -1.225 67.373 68.868 -0.450 0.000 0.863 16 T HN 0.306 nan 8.240 nan 0.000 0.413 17 V N 0.034 119.875 119.914 -0.120 0.000 2.667 17 V HA 0.305 4.422 4.120 -0.004 0.000 0.252 17 V C 2.741 178.808 176.094 -0.045 0.000 1.065 17 V CA 1.359 63.569 62.300 -0.151 0.000 1.083 17 V CB -1.635 30.072 31.823 -0.193 0.000 0.692 17 V HN 0.612 nan 8.190 nan 0.000 0.468 18 G N -1.150 107.712 108.800 0.102 0.000 2.813 18 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.209 18 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.209 18 G C 0.338 175.350 174.900 0.187 0.000 1.150 18 G CA -0.290 44.917 45.100 0.178 0.000 0.785 18 G HN 0.659 nan 8.290 nan 0.000 0.535 19 W N 3.436 124.733 121.300 -0.005 0.000 2.591 19 W HA 0.278 4.936 4.660 -0.004 0.000 0.330 19 W C 1.461 177.943 176.519 -0.062 0.000 1.435 19 W CA 0.112 57.452 57.345 -0.008 0.000 1.350 19 W CB 0.626 30.057 29.460 -0.049 0.000 1.434 19 W HN -0.001 nan 8.180 nan 0.000 0.553 20 T N 2.201 116.472 114.554 -0.472 0.000 3.148 20 T HA 0.227 4.574 4.350 -0.004 0.000 0.253 20 T C 1.363 175.538 174.700 -0.875 0.000 1.134 20 T CA 0.501 62.286 62.100 -0.524 0.000 1.051 20 T CB -0.198 68.541 68.868 -0.214 0.000 0.959 20 T HN 1.356 nan 8.240 nan 0.000 0.525 21 G N 0.619 108.336 108.800 -1.806 0.000 2.148 21 G HA2 0.074 4.031 3.960 -0.004 0.000 0.203 21 G HA3 0.074 4.031 3.960 -0.004 0.000 0.203 21 G C 0.160 174.630 174.900 -0.716 0.000 0.993 21 G CA -0.294 43.842 45.100 -1.606 0.000 0.661 21 G HN 1.094 nan 8.290 nan 0.000 0.518 22 A N 0.737 123.295 122.820 -0.437 0.000 2.362 22 A HA 0.624 4.942 4.320 -0.004 0.000 0.276 22 A C 0.455 178.163 177.584 0.207 0.000 1.153 22 A CA 0.651 52.658 52.037 -0.050 0.000 0.813 22 A CB 0.432 19.418 19.000 -0.024 0.000 1.081 22 A HN 0.821 nan 8.150 nan 0.000 0.507 23 D N 2.142 122.648 120.400 0.176 0.000 2.689 23 D HA 0.515 5.152 4.640 -0.004 0.000 0.255 23 D C -2.188 174.160 176.300 0.080 0.000 1.113 23 D CA -1.367 52.770 54.000 0.228 0.000 1.115 23 D CB -0.027 40.946 40.800 0.289 0.000 1.334 23 D HN 0.175 nan 8.370 nan 0.000 0.621 24 P HA 0.088 nan 4.420 nan 0.000 0.233 24 P C 0.428 177.408 177.300 -0.533 0.000 1.167 24 P CA 0.691 63.630 63.100 -0.268 0.000 0.770 24 P CB -0.039 31.448 31.700 -0.354 0.000 0.837 25 F N -0.376 119.564 119.950 -0.016 0.000 2.682 25 F HA 0.497 5.021 4.527 -0.004 0.000 0.308 25 F C 1.392 177.181 175.800 -0.017 0.000 1.093 25 F CA 0.024 58.010 58.000 -0.023 0.000 1.244 25 F CB 0.659 39.636 39.000 -0.039 0.000 1.052 25 F HN -0.069 nan 8.300 nan 0.000 0.573 26 G N -0.159 108.694 108.800 0.088 0.000 2.523 26 G HA2 0.476 4.434 3.960 -0.004 0.000 0.291 26 G HA3 0.476 4.434 3.960 -0.004 0.000 0.291 26 G C -1.291 173.612 174.900 0.005 0.000 1.450 26 G CA -0.607 44.521 45.100 0.047 0.000 0.790 26 G HN -0.017 nan 8.290 nan 0.000 0.496 27 V N -0.976 118.926 119.914 -0.019 0.000 3.214 27 V HA 0.808 4.925 4.120 -0.004 0.000 0.306 27 V C 1.183 177.221 176.094 -0.093 0.000 1.078 27 V CA -0.238 62.034 62.300 -0.046 0.000 1.077 27 V CB 0.821 32.622 31.823 -0.037 0.000 1.121 27 V HN 1.965 nan 8.190 nan 0.000 0.468 28 A N 1.601 124.348 122.820 -0.122 0.000 2.483 28 A HA 0.457 4.775 4.320 -0.004 0.000 0.238 28 A C 1.178 178.659 177.584 -0.171 0.000 1.070 28 A CA 0.486 52.399 52.037 -0.206 0.000 0.770 28 A CB 0.009 18.899 19.000 -0.184 0.000 1.008 28 A HN 1.643 nan 8.150 nan 0.000 0.497 29 T N -0.848 113.567 114.554 -0.232 0.000 3.040 29 T HA 0.331 4.678 4.350 -0.004 0.000 0.266 29 T C 0.611 175.221 174.700 -0.149 0.000 1.005 29 T CA -0.051 61.951 62.100 -0.164 0.000 0.906 29 T CB 0.034 68.805 68.868 -0.162 0.000 1.082 29 T HN 0.640 nan 8.240 nan 0.000 0.531 30 R N 0.598 120.991 120.500 -0.180 0.000 2.807 30 R HA 0.729 5.066 4.340 -0.004 0.000 0.276 30 R C -0.252 176.054 176.300 0.010 0.000 0.979 30 R CA -0.768 55.266 56.100 -0.110 0.000 0.928 30 R CB 1.407 31.512 30.300 -0.326 0.000 1.191 30 R HN 0.262 nan 8.270 nan 0.000 0.471 31 K N 1.213 121.712 120.400 0.165 0.000 2.168 31 K HA 0.141 4.458 4.320 -0.004 0.000 0.258 31 K C -0.014 176.693 176.600 0.178 0.000 1.010 31 K CA -0.306 56.065 56.287 0.140 0.000 0.929 31 K CB -0.007 32.566 32.500 0.122 0.000 0.998 31 K HN 0.632 nan 8.250 nan 0.000 0.479 32 N N -0.316 118.447 118.700 0.105 0.000 2.441 32 N HA 0.268 5.006 4.740 -0.004 0.000 0.251 32 N C -0.390 175.200 175.510 0.133 0.000 1.242 32 N CA -0.147 52.971 53.050 0.112 0.000 0.898 32 N CB 0.495 39.028 38.487 0.076 0.000 1.100 32 N HN 0.595 nan 8.380 nan 0.000 0.443 33 L N 1.775 123.101 121.223 0.172 0.000 2.272 33 L HA 0.287 4.625 4.340 -0.004 0.000 0.289 33 L C -0.193 176.761 176.870 0.141 0.000 1.032 33 L CA -0.543 54.393 54.840 0.160 0.000 0.810 33 L CB 0.740 42.960 42.059 0.269 0.000 1.205 33 L HN 0.512 nan 8.230 nan 0.000 0.422 34 D N 6.738 127.201 120.400 0.105 0.000 2.424 34 D HA 0.071 4.708 4.640 -0.004 0.000 0.244 34 D C -1.812 174.588 176.300 0.167 0.000 1.134 34 D CA -1.226 52.842 54.000 0.114 0.000 0.881 34 D CB 1.853 42.702 40.800 0.081 0.000 1.191 34 D HN 0.435 nan 8.370 nan 0.000 0.445 35 P HA -0.111 nan 4.420 nan 0.000 0.220 35 P C 1.596 179.088 177.300 0.320 0.000 1.148 35 P CA 0.327 63.590 63.100 0.272 0.000 0.803 35 P CB 0.333 32.163 31.700 0.218 0.000 0.782 36 V N 0.323 120.382 119.914 0.241 0.000 2.379 36 V HA -0.173 3.945 4.120 -0.004 0.000 0.245 36 V C 2.619 178.845 176.094 0.219 0.000 1.044 36 V CA 1.685 64.102 62.300 0.194 0.000 1.036 36 V CB -0.976 30.954 31.823 0.178 0.000 0.664 36 V HN 0.164 nan 8.190 nan 0.000 0.453 37 E N 0.061 120.371 120.200 0.183 0.000 2.110 37 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 37 E C 2.225 178.903 176.600 0.129 0.000 0.988 37 E CA 1.246 57.727 56.400 0.134 0.000 0.804 37 E CB -0.120 29.631 29.700 0.085 0.000 0.745 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 A N 0.469 123.413 122.820 0.207 0.000 1.858 38 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 38 A C 2.393 180.061 177.584 0.140 0.000 1.190 38 A CA 1.503 53.710 52.037 0.283 0.000 0.617 38 A CB -0.741 18.455 19.000 0.327 0.000 0.827 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 V N -0.348 119.601 119.914 0.058 0.000 2.407 39 V HA -0.302 3.816 4.120 -0.004 0.000 0.248 39 V C 2.336 178.293 176.094 -0.229 0.000 1.055 39 V CA 2.510 64.737 62.300 -0.122 0.000 1.049 39 V CB -1.202 30.427 31.823 -0.325 0.000 0.662 39 V HN 0.725 nan 8.190 nan 0.000 0.455 40 H N -0.524 118.495 119.070 -0.086 0.000 2.333 40 H HA -0.028 4.526 4.556 -0.004 0.000 0.302 40 H C 2.378 177.596 175.328 -0.184 0.000 1.075 40 H CA 1.255 57.231 56.048 -0.120 0.000 1.348 40 H CB 0.019 29.713 29.762 -0.114 0.000 1.393 40 H HN 0.103 nan 8.280 nan 0.000 0.509 41 K N 0.683 120.978 120.400 -0.174 0.000 2.148 41 K HA -0.061 4.257 4.320 -0.004 0.000 0.204 41 K C 2.009 178.396 176.600 -0.355 0.000 1.050 41 K CA 0.785 56.785 56.287 -0.478 0.000 0.942 41 K CB -0.163 31.637 32.500 -1.166 0.000 0.724 41 K HN 0.322 nan 8.250 nan 0.000 0.446 42 L N -0.242 120.880 121.223 -0.168 0.000 2.131 42 L HA -0.058 4.280 4.340 -0.004 0.000 0.206 42 L C 2.489 179.328 176.870 -0.052 0.000 1.087 42 L CA 0.868 55.653 54.840 -0.092 0.000 0.767 42 L CB -0.537 41.515 42.059 -0.012 0.000 0.917 42 L HN 0.037 nan 8.230 nan 0.000 0.441 43 A N 0.029 122.812 122.820 -0.061 0.000 1.908 43 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 43 A C 2.182 179.754 177.584 -0.019 0.000 1.181 43 A CA 1.681 53.696 52.037 -0.037 0.000 0.627 43 A CB -0.478 18.474 19.000 -0.080 0.000 0.818 43 A HN 0.399 nan 8.150 nan 0.000 0.445 44 E N -0.556 119.616 120.200 -0.048 0.000 2.204 44 E HA -0.109 4.239 4.350 -0.004 0.000 0.195 44 E C 1.691 178.269 176.600 -0.037 0.000 0.990 44 E CA 0.830 57.201 56.400 -0.049 0.000 0.821 44 E CB -0.157 29.482 29.700 -0.101 0.000 0.750 44 E HN 0.663 nan 8.360 nan 0.000 0.477 45 L N -1.321 119.878 121.223 -0.040 0.000 2.446 45 L HA 0.116 4.453 4.340 -0.004 0.000 0.219 45 L C 1.447 178.356 176.870 0.065 0.000 1.116 45 L CA 0.602 55.437 54.840 -0.007 0.000 0.844 45 L CB 0.312 42.347 42.059 -0.040 0.000 0.970 45 L HN 0.281 nan 8.230 nan 0.000 0.457 46 G N -0.168 108.686 108.800 0.090 0.000 2.154 46 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.186 46 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.186 46 G C 0.289 175.342 174.900 0.255 0.000 1.000 46 G CA -0.202 44.993 45.100 0.159 0.000 0.664 46 G HN 0.407 nan 8.290 nan 0.000 0.513 47 A N -0.542 122.429 122.820 0.252 0.000 2.407 47 A HA 0.620 4.937 4.320 -0.004 0.000 0.248 47 A C 0.695 178.473 177.584 0.324 0.000 1.082 47 A CA 0.840 53.111 52.037 0.390 0.000 0.785 47 A CB 0.474 19.697 19.000 0.370 0.000 1.020 47 A HN 1.265 nan 8.150 nan 0.000 0.489 48 Y N 1.549 121.994 120.300 0.240 0.000 2.397 48 Y HA 0.400 4.947 4.550 -0.004 0.000 0.292 48 Y C 0.982 176.959 175.900 0.128 0.000 1.115 48 Y CA 0.970 59.163 58.100 0.155 0.000 1.208 48 Y CB 0.058 38.613 38.460 0.157 0.000 1.046 48 Y HN 0.810 nan 8.280 nan 0.000 0.552 49 G N -0.009 108.895 108.800 0.174 0.000 2.660 49 G HA2 0.466 4.423 3.960 -0.004 0.000 0.290 49 G HA3 0.466 4.423 3.960 -0.004 0.000 0.290 49 G C -2.194 172.858 174.900 0.253 0.000 1.432 49 G CA -0.627 44.525 45.100 0.086 0.000 0.807 49 G HN 0.156 nan 8.290 nan 0.000 0.485 50 I N 0.336 121.047 120.570 0.236 0.000 2.730 50 I HA 0.784 4.951 4.170 -0.004 0.000 0.298 50 I C 0.064 176.388 176.117 0.346 0.000 1.089 50 I CA -0.665 60.831 61.300 0.327 0.000 1.041 50 I CB 2.534 40.733 38.000 0.332 0.000 1.235 50 I HN 0.830 nan 8.210 nan 0.000 0.423 51 T N 2.790 117.561 114.554 0.362 0.000 2.916 51 T HA 0.808 5.156 4.350 -0.004 0.000 0.292 51 T C -0.801 174.185 174.700 0.478 0.000 1.064 51 T CA -0.571 61.685 62.100 0.260 0.000 1.011 51 T CB 1.897 70.859 68.868 0.155 0.000 1.152 51 T HN 0.568 nan 8.240 nan 0.000 0.510 52 F N -1.898 118.299 119.950 0.411 0.000 2.741 52 F HA 0.698 5.222 4.527 -0.004 0.000 0.311 52 F C -1.343 174.550 175.800 0.155 0.000 1.149 52 F CA -1.476 56.808 58.000 0.473 0.000 0.930 52 F CB 0.550 39.706 39.000 0.259 0.000 1.312 52 F HN 0.706 nan 8.300 nan 0.000 0.450 53 H N 1.373 120.660 119.070 0.363 0.000 2.467 53 H HA 0.244 4.797 4.556 -0.004 0.000 0.331 53 H C 0.487 176.001 175.328 0.309 0.000 1.120 53 H CA 0.201 56.308 56.048 0.098 0.000 1.270 53 H CB 1.172 30.908 29.762 -0.045 0.000 1.466 53 H HN 0.699 nan 8.280 nan 0.000 0.504 54 D N 2.125 122.729 120.400 0.341 0.000 2.204 54 D HA -0.304 4.333 4.640 -0.004 0.000 0.189 54 D C 0.537 176.965 176.300 0.213 0.000 1.006 54 D CA 1.895 56.070 54.000 0.291 0.000 0.855 54 D CB -0.563 40.352 40.800 0.192 0.000 0.946 54 D HN 0.667 nan 8.370 nan 0.000 0.448 55 N N 0.330 119.136 118.700 0.178 0.000 2.571 55 N HA -0.046 4.691 4.740 -0.004 0.000 0.189 55 N C 0.777 176.375 175.510 0.147 0.000 1.154 55 N CA 0.521 53.660 53.050 0.150 0.000 0.907 55 N CB 0.152 38.738 38.487 0.165 0.000 0.977 55 N HN 0.257 nan 8.380 nan 0.000 0.449 56 D N 0.363 120.889 120.400 0.210 0.000 2.162 56 D HA -0.056 4.582 4.640 -0.004 0.000 0.203 56 D C 1.758 178.114 176.300 0.093 0.000 0.967 56 D CA 0.655 54.799 54.000 0.239 0.000 0.840 56 D CB 0.125 41.190 40.800 0.442 0.000 0.972 56 D HN 0.189 nan 8.370 nan 0.000 0.482 57 L N 0.183 121.384 121.223 -0.036 0.000 2.200 57 L HA 0.227 4.565 4.340 -0.004 0.000 0.200 57 L C 0.450 177.241 176.870 -0.132 0.000 1.072 57 L CA 0.809 55.499 54.840 -0.250 0.000 0.787 57 L CB 0.240 41.878 42.059 -0.701 0.000 0.957 57 L HN -0.181 nan 8.230 nan 0.000 0.459 58 I N 1.039 121.570 120.570 -0.065 0.000 2.328 58 I HA 0.307 4.475 4.170 -0.004 0.000 0.287 58 I C -2.151 173.996 176.117 0.049 0.000 1.012 58 I CA -2.048 59.243 61.300 -0.015 0.000 1.195 58 I CB 1.051 39.041 38.000 -0.017 0.000 1.350 58 I HN -0.015 nan 8.210 nan 0.000 0.464 59 P HA -0.075 nan 4.420 nan 0.000 0.267 59 P C 0.520 177.914 177.300 0.157 0.000 1.195 59 P CA 0.154 63.324 63.100 0.117 0.000 0.773 59 P CB 0.553 32.309 31.700 0.093 0.000 0.837 60 F N 2.062 122.052 119.950 0.067 0.000 2.134 60 F HA -0.232 4.293 4.527 -0.004 0.000 0.299 60 F C 1.776 177.617 175.800 0.068 0.000 1.097 60 F CA 1.879 59.930 58.000 0.085 0.000 1.264 60 F CB -0.116 38.963 39.000 0.131 0.000 1.001 60 F HN 0.266 nan 8.300 nan 0.000 0.479 61 D N 0.741 121.289 120.400 0.247 0.000 2.183 61 D HA 0.000 4.638 4.640 -0.004 0.000 0.203 61 D C 1.064 177.395 176.300 0.052 0.000 0.969 61 D CA 1.004 55.090 54.000 0.143 0.000 0.842 61 D CB -0.803 40.086 40.800 0.149 0.000 0.957 61 D HN 0.247 nan 8.370 nan 0.000 0.484 62 A N 1.333 124.179 122.820 0.043 0.000 2.615 62 A HA 0.071 4.388 4.320 -0.004 0.000 0.240 62 A C 0.987 178.567 177.584 -0.007 0.000 1.003 62 A CA 0.792 52.839 52.037 0.017 0.000 0.778 62 A CB -0.270 18.737 19.000 0.012 0.000 0.907 62 A HN 0.275 nan 8.150 nan 0.000 0.507 63 T N -0.312 114.241 114.554 -0.001 0.000 2.849 63 T HA 0.557 4.904 4.350 -0.004 0.000 0.284 63 T C 1.383 176.076 174.700 -0.010 0.000 1.004 63 T CA 0.495 62.590 62.100 -0.008 0.000 1.021 63 T CB 1.009 69.877 68.868 0.000 0.000 1.013 63 T HN 1.169 nan 8.240 nan 0.000 0.527 64 E N 1.012 121.204 120.200 -0.013 0.000 2.070 64 E HA -0.093 4.254 4.350 -0.004 0.000 0.197 64 E C 2.505 179.104 176.600 -0.000 0.000 1.004 64 E CA 2.229 58.623 56.400 -0.010 0.000 0.805 64 E CB -1.420 28.274 29.700 -0.010 0.000 0.744 64 E HN 1.011 nan 8.360 nan 0.000 0.451 65 A N 1.020 123.841 122.820 0.003 0.000 1.865 65 A HA -0.265 4.052 4.320 -0.004 0.000 0.217 65 A C 2.248 179.838 177.584 0.009 0.000 1.191 65 A CA 2.080 54.121 52.037 0.008 0.000 0.623 65 A CB -0.547 18.458 19.000 0.008 0.000 0.826 65 A HN 0.623 nan 8.150 nan 0.000 0.444 66 E N -0.894 119.311 120.200 0.008 0.000 2.085 66 E HA -0.244 4.103 4.350 -0.004 0.000 0.194 66 E C 2.291 178.894 176.600 0.006 0.000 0.994 66 E CA 1.391 57.797 56.400 0.010 0.000 0.801 66 E CB -0.229 29.478 29.700 0.012 0.000 0.743 66 E HN 0.631 nan 8.360 nan 0.000 0.453 67 R N 1.039 121.539 120.500 0.001 0.000 2.083 67 R HA -0.215 4.123 4.340 -0.004 0.000 0.237 67 R C 2.316 178.619 176.300 0.005 0.000 1.137 67 R CA 1.980 58.078 56.100 -0.004 0.000 0.951 67 R CB -0.088 30.207 30.300 -0.008 0.000 0.851 67 R HN 0.130 nan 8.270 nan 0.000 0.434 68 E N 1.281 121.488 120.200 0.012 0.000 2.038 68 E HA -0.252 4.096 4.350 -0.004 0.000 0.195 68 E C 1.756 178.371 176.600 0.025 0.000 1.000 68 E CA 1.816 58.229 56.400 0.021 0.000 0.803 68 E CB -0.590 29.123 29.700 0.021 0.000 0.750 68 E HN 0.225 nan 8.360 nan 0.000 0.448 69 K N 1.200 121.613 120.400 0.022 0.000 2.009 69 K HA -0.061 4.257 4.320 -0.004 0.000 0.210 69 K C 2.234 178.854 176.600 0.033 0.000 1.049 69 K CA 1.890 58.193 56.287 0.026 0.000 0.929 69 K CB -0.803 31.710 32.500 0.022 0.000 0.714 69 K HN 0.316 nan 8.250 nan 0.000 0.440 70 I N 0.549 121.132 120.570 0.021 0.000 2.127 70 I HA -0.305 3.862 4.170 -0.004 0.000 0.241 70 I C 2.328 178.466 176.117 0.035 0.000 1.075 70 I CA 1.426 62.734 61.300 0.015 0.000 1.334 70 I CB -0.303 37.681 38.000 -0.028 0.000 1.040 70 I HN 0.143 nan 8.210 nan 0.000 0.405 71 L N 0.306 121.543 121.223 0.023 0.000 2.127 71 L HA -0.169 4.168 4.340 -0.004 0.000 0.211 71 L C 2.596 179.533 176.870 0.112 0.000 1.089 71 L CA 1.466 56.344 54.840 0.064 0.000 0.757 71 L CB -1.095 40.989 42.059 0.042 0.000 0.899 71 L HN 0.384 nan 8.230 nan 0.000 0.434 72 G N -0.257 108.591 108.800 0.080 0.000 2.434 72 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.214 72 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.214 72 G C 1.074 176.022 174.900 0.080 0.000 1.202 72 G CA 0.814 45.956 45.100 0.069 0.000 0.788 72 G HN 0.278 nan 8.290 nan 0.000 0.539 73 D N 0.031 120.485 120.400 0.090 0.000 2.133 73 D HA -0.118 4.519 4.640 -0.004 0.000 0.195 73 D C 1.982 178.354 176.300 0.120 0.000 0.997 73 D CA 0.577 54.635 54.000 0.097 0.000 0.840 73 D CB -0.407 40.454 40.800 0.102 0.000 0.947 73 D HN 0.234 nan 8.370 nan 0.000 0.452 74 F N 1.410 121.352 119.950 -0.012 0.000 2.102 74 F HA -0.149 4.376 4.527 -0.004 0.000 0.298 74 F C 2.004 177.791 175.800 -0.022 0.000 1.105 74 F CA 1.445 59.426 58.000 -0.032 0.000 1.239 74 F CB -0.498 38.451 39.000 -0.084 0.000 0.991 74 F HN -0.068 nan 8.300 nan 0.000 0.474 75 N N -0.682 118.068 118.700 0.085 0.000 2.120 75 N HA -0.256 4.482 4.740 -0.004 0.000 0.188 75 N C 1.794 177.272 175.510 -0.054 0.000 1.024 75 N CA 1.054 54.109 53.050 0.007 0.000 0.852 75 N CB -0.215 38.314 38.487 0.070 0.000 1.003 75 N HN 0.226 nan 8.380 nan 0.000 0.424 76 Q N 1.180 120.967 119.800 -0.023 0.000 2.030 76 Q HA -0.101 4.236 4.340 -0.004 0.000 0.204 76 Q C 1.965 177.930 176.000 -0.059 0.000 0.986 76 Q CA 2.058 57.850 55.803 -0.018 0.000 0.843 76 Q CB -0.587 28.161 28.738 0.017 0.000 0.904 76 Q HN 0.383 nan 8.270 nan 0.000 0.420 77 A N 0.156 122.912 122.820 -0.107 0.000 1.892 77 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 77 A C 2.181 179.551 177.584 -0.357 0.000 1.188 77 A CA 1.823 53.722 52.037 -0.230 0.000 0.631 77 A CB -1.014 17.804 19.000 -0.303 0.000 0.822 77 A HN 0.466 nan 8.150 nan 0.000 0.447 78 L N -1.125 119.872 121.223 -0.376 0.000 2.046 78 L HA -0.199 4.138 4.340 -0.004 0.000 0.208 78 L C 2.680 179.441 176.870 -0.183 0.000 1.077 78 L CA 1.463 56.118 54.840 -0.308 0.000 0.747 78 L CB -0.534 41.356 42.059 -0.282 0.000 0.896 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 K N 0.268 120.591 120.400 -0.128 0.000 2.001 79 K HA -0.157 4.160 4.320 -0.004 0.000 0.208 79 K C 1.764 178.326 176.600 -0.062 0.000 1.048 79 K CA 1.508 57.751 56.287 -0.073 0.000 0.932 79 K CB -0.487 31.987 32.500 -0.042 0.000 0.715 79 K HN 0.243 nan 8.250 nan 0.000 0.437 80 D N -0.281 120.088 120.400 -0.052 0.000 2.158 80 D HA -0.137 4.501 4.640 -0.004 0.000 0.197 80 D C 1.848 178.131 176.300 -0.029 0.000 0.995 80 D CA 1.987 55.985 54.000 -0.004 0.000 0.846 80 D CB -0.192 40.668 40.800 0.100 0.000 0.941 80 D HN 0.465 nan 8.370 nan 0.000 0.456 81 T N -4.371 110.116 114.554 -0.112 0.000 3.033 81 T HA 0.321 4.669 4.350 -0.004 0.000 0.248 81 T C 1.785 176.427 174.700 -0.096 0.000 1.040 81 T CA 0.959 62.986 62.100 -0.121 0.000 1.133 81 T CB 0.521 69.245 68.868 -0.241 0.000 0.895 81 T HN 0.215 nan 8.240 nan 0.000 0.465 82 G N 1.419 110.153 108.800 -0.109 0.000 2.157 82 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.239 82 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.239 82 G C -0.029 174.786 174.900 -0.142 0.000 0.982 82 G CA 0.025 45.066 45.100 -0.099 0.000 0.650 82 G HN 0.634 nan 8.290 nan 0.000 0.527 83 L N 1.129 122.256 121.223 -0.160 0.000 2.455 83 L HA 0.266 4.603 4.340 -0.004 0.000 0.272 83 L C 1.029 177.786 176.870 -0.190 0.000 1.174 83 L CA -0.014 54.720 54.840 -0.177 0.000 0.869 83 L CB 0.446 42.426 42.059 -0.132 0.000 1.130 83 L HN 0.078 nan 8.230 nan 0.000 0.474 84 K N 2.591 122.821 120.400 -0.284 0.000 2.179 84 K HA 0.464 4.781 4.320 -0.004 0.000 0.238 84 K C -0.541 176.028 176.600 -0.052 0.000 1.033 84 K CA -0.649 55.514 56.287 -0.206 0.000 0.926 84 K CB 1.462 33.762 32.500 -0.334 0.000 1.151 84 K HN 0.248 nan 8.250 nan 0.000 0.492 85 V N 3.036 122.969 119.914 0.032 0.000 2.315 85 V HA 0.127 4.244 4.120 -0.004 0.000 0.265 85 V C -2.006 174.127 176.094 0.065 0.000 1.019 85 V CA -1.109 61.266 62.300 0.126 0.000 0.824 85 V CB 1.122 33.100 31.823 0.259 0.000 1.072 85 V HN 0.571 nan 8.190 nan 0.000 0.448 86 P HA 0.078 nan 4.420 nan 0.000 0.231 86 P C 0.265 177.581 177.300 0.027 0.000 1.168 86 P CA 0.747 63.891 63.100 0.072 0.000 0.779 86 P CB 0.444 32.232 31.700 0.147 0.000 0.844 87 M N -0.236 119.338 119.600 -0.042 0.000 2.421 87 M HA 0.362 4.840 4.480 -0.004 0.000 0.287 87 M C -2.139 173.989 176.300 -0.288 0.000 1.183 87 M CA -0.913 54.283 55.300 -0.172 0.000 0.916 87 M CB 2.476 34.882 32.600 -0.324 0.000 1.701 87 M HN -0.423 nan 8.290 nan 0.000 0.470 88 V N 2.288 122.000 119.914 -0.336 0.000 2.914 88 V HA 0.877 4.994 4.120 -0.004 0.000 0.314 88 V C -0.330 175.375 176.094 -0.648 0.000 1.084 88 V CA -0.387 61.608 62.300 -0.509 0.000 0.963 88 V CB 2.223 33.835 31.823 -0.351 0.000 1.025 88 V HN 0.985 nan 8.190 nan 0.000 0.432 89 T N 1.342 115.506 114.554 -0.651 0.000 2.843 89 T HA 0.568 4.916 4.350 -0.004 0.000 0.302 89 T C -0.906 173.566 174.700 -0.381 0.000 1.232 89 T CA -0.249 61.406 62.100 -0.742 0.000 1.009 89 T CB 2.047 70.517 68.868 -0.663 0.000 1.254 89 T HN 0.742 nan 8.240 nan 0.000 0.504 90 T N 3.262 117.674 114.554 -0.235 0.000 2.859 90 T HA 0.448 4.795 4.350 -0.004 0.000 0.281 90 T C -0.170 174.537 174.700 0.011 0.000 1.005 90 T CA -0.766 61.319 62.100 -0.025 0.000 1.025 90 T CB 0.978 69.852 68.868 0.009 0.000 0.977 90 T HN 0.541 nan 8.240 nan 0.000 0.458 91 N N 2.931 121.575 118.700 -0.094 0.000 2.439 91 N HA 0.155 4.892 4.740 -0.004 0.000 0.243 91 N C -0.351 174.800 175.510 -0.598 0.000 1.088 91 N CA -0.248 52.487 53.050 -0.525 0.000 0.940 91 N CB 0.091 38.228 38.487 -0.583 0.000 1.180 91 N HN 0.575 nan 8.380 nan 0.000 0.505 92 L N 4.460 125.257 121.223 -0.710 0.000 3.062 92 L HA 0.266 4.603 4.340 -0.004 0.000 0.255 92 L C -0.026 176.457 176.870 -0.645 0.000 1.274 92 L CA -0.128 54.077 54.840 -1.059 0.000 1.047 92 L CB -0.329 41.242 42.059 -0.814 0.000 1.402 92 L HN 0.494 nan 8.230 nan 0.000 0.550 93 F N -5.834 113.988 119.950 -0.213 0.000 2.995 93 F HA 0.289 4.813 4.527 -0.004 0.000 0.382 93 F C 1.565 177.423 175.800 0.097 0.000 1.019 93 F CA -0.255 57.713 58.000 -0.054 0.000 1.078 93 F CB -0.263 38.654 39.000 -0.138 0.000 1.192 93 F HN -0.189 nan 8.300 nan 0.000 0.553 94 S N -0.753 114.879 115.700 -0.114 0.000 2.404 94 S HA -0.016 4.452 4.470 -0.004 0.000 0.223 94 S C 0.510 175.133 174.600 0.038 0.000 1.040 94 S CA 0.478 58.697 58.200 0.032 0.000 0.957 94 S CB -0.478 62.674 63.200 -0.081 0.000 0.826 94 S HN 0.539 nan 8.310 nan 0.000 0.491 95 H N 2.421 121.450 119.070 -0.068 0.000 2.732 95 H HA 0.150 4.703 4.556 -0.004 0.000 0.351 95 H C -1.941 173.288 175.328 -0.164 0.000 1.090 95 H CA -1.332 54.558 56.048 -0.263 0.000 1.431 95 H CB 0.877 30.254 29.762 -0.641 0.000 1.447 95 H HN -0.100 nan 8.280 nan 0.000 0.582 96 P HA -0.233 nan 4.420 nan 0.000 0.218 96 P C 1.532 178.813 177.300 -0.031 0.000 1.146 96 P CA 0.864 63.874 63.100 -0.150 0.000 0.820 96 P CB 0.132 31.684 31.700 -0.247 0.000 0.778 97 V N -1.526 118.407 119.914 0.032 0.000 2.568 97 V HA -0.189 3.929 4.120 -0.004 0.000 0.253 97 V C 1.122 177.120 176.094 -0.161 0.000 1.072 97 V CA 1.632 63.844 62.300 -0.147 0.000 1.084 97 V CB -0.938 30.662 31.823 -0.372 0.000 0.676 97 V HN -0.024 nan 8.190 nan 0.000 0.469 98 F N 0.965 120.985 119.950 0.117 0.000 2.713 98 F HA 0.250 4.774 4.527 -0.004 0.000 0.294 98 F C 1.808 177.628 175.800 0.033 0.000 1.152 98 F CA -0.325 57.719 58.000 0.074 0.000 1.385 98 F CB -0.675 38.359 39.000 0.058 0.000 0.981 98 F HN 0.263 nan 8.300 nan 0.000 0.514 99 K N -0.637 119.851 120.400 0.147 0.000 2.147 99 K HA -0.181 4.137 4.320 -0.004 0.000 0.205 99 K C 0.798 177.434 176.600 0.059 0.000 1.049 99 K CA 1.981 58.313 56.287 0.075 0.000 0.936 99 K CB -0.084 32.437 32.500 0.034 0.000 0.722 99 K HN 0.169 nan 8.250 nan 0.000 0.446 100 D N 0.182 120.632 120.400 0.084 0.000 2.479 100 D HA 0.204 4.842 4.640 -0.004 0.000 0.218 100 D C -0.037 176.311 176.300 0.080 0.000 1.177 100 D CA 0.593 54.631 54.000 0.063 0.000 0.830 100 D CB 0.986 41.829 40.800 0.071 0.000 1.014 100 D HN 0.467 nan 8.370 nan 0.000 0.503 101 G N -1.790 107.077 108.800 0.111 0.000 2.408 101 G HA2 0.241 4.199 3.960 -0.004 0.000 0.682 101 G HA3 0.241 4.199 3.960 -0.004 0.000 0.682 101 G C 0.504 175.531 174.900 0.211 0.000 1.303 101 G CA -0.363 44.790 45.100 0.088 0.000 0.966 101 G HN 0.276 nan 8.290 nan 0.000 0.560 102 G N -1.146 107.701 108.800 0.078 0.000 2.548 102 G HA2 0.443 4.401 3.960 -0.004 0.000 0.221 102 G HA3 0.443 4.401 3.960 -0.004 0.000 0.221 102 G C 1.422 176.499 174.900 0.296 0.000 1.796 102 G CA 1.087 46.256 45.100 0.115 0.000 0.889 102 G HN 0.539 nan 8.290 nan 0.000 0.599 103 F N 2.081 122.060 119.950 0.048 0.000 2.202 103 F HA -0.023 4.502 4.527 -0.004 0.000 0.301 103 F C 2.831 178.674 175.800 0.071 0.000 1.082 103 F CA 1.514 59.548 58.000 0.057 0.000 1.313 103 F CB -1.144 37.880 39.000 0.041 0.000 1.024 103 F HN 0.308 nan 8.300 nan 0.000 0.495 104 T N -4.035 110.678 114.554 0.265 0.000 3.174 104 T HA 0.199 4.546 4.350 -0.004 0.000 0.269 104 T C 0.599 175.413 174.700 0.190 0.000 1.017 104 T CA -0.096 62.130 62.100 0.209 0.000 0.899 104 T CB -0.372 68.651 68.868 0.257 0.000 1.077 104 T HN 0.013 nan 8.240 nan 0.000 0.552 105 S N 1.537 117.346 115.700 0.181 0.000 2.563 105 S HA 0.064 4.531 4.470 -0.004 0.000 0.294 105 S C 1.293 175.972 174.600 0.132 0.000 1.279 105 S CA -0.374 57.923 58.200 0.163 0.000 1.069 105 S CB 0.056 63.370 63.200 0.190 0.000 0.828 105 S HN 0.448 nan 8.310 nan 0.000 0.497 106 N N 2.844 121.612 118.700 0.112 0.000 2.244 106 N HA -0.050 4.688 4.740 -0.004 0.000 0.183 106 N C 0.274 175.831 175.510 0.078 0.000 1.016 106 N CA 0.661 53.764 53.050 0.090 0.000 0.866 106 N CB -0.261 38.273 38.487 0.079 0.000 0.980 106 N HN 0.706 nan 8.380 nan 0.000 0.430 107 D N 0.701 121.149 120.400 0.081 0.000 2.371 107 D HA -0.007 4.630 4.640 -0.004 0.000 0.256 107 D C 1.021 177.373 176.300 0.086 0.000 1.193 107 D CA -0.041 54.002 54.000 0.072 0.000 0.881 107 D CB 0.964 41.804 40.800 0.067 0.000 1.143 107 D HN 0.070 nan 8.370 nan 0.000 0.473 108 R N 2.309 122.851 120.500 0.071 0.000 2.115 108 R HA -0.139 4.199 4.340 -0.004 0.000 0.230 108 R C 2.079 178.431 176.300 0.086 0.000 1.111 108 R CA 1.529 57.673 56.100 0.073 0.000 0.976 108 R CB 0.072 30.403 30.300 0.051 0.000 0.870 108 R HN 0.499 nan 8.270 nan 0.000 0.445 109 S N -0.004 115.742 115.700 0.078 0.000 2.406 109 S HA -0.069 4.398 4.470 -0.004 0.000 0.228 109 S C 1.968 176.650 174.600 0.138 0.000 1.020 109 S CA 0.809 59.060 58.200 0.084 0.000 0.965 109 S CB -0.280 62.946 63.200 0.044 0.000 0.798 109 S HN 0.353 nan 8.310 nan 0.000 0.488 110 I N 1.467 122.126 120.570 0.148 0.000 2.315 110 I HA -0.097 4.071 4.170 -0.004 0.000 0.248 110 I C 3.037 179.342 176.117 0.314 0.000 1.117 110 I CA 1.030 62.469 61.300 0.232 0.000 1.404 110 I CB -0.318 37.784 38.000 0.171 0.000 1.071 110 I HN 0.241 nan 8.210 nan 0.000 0.419 111 R N 0.701 121.342 120.500 0.236 0.000 2.081 111 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 111 R C 2.459 178.878 176.300 0.198 0.000 1.131 111 R CA 1.190 57.427 56.100 0.228 0.000 0.960 111 R CB -0.276 30.119 30.300 0.158 0.000 0.856 111 R HN 0.368 nan 8.270 nan 0.000 0.436 112 R N -0.343 120.257 120.500 0.167 0.000 2.075 112 R HA -0.113 4.224 4.340 -0.004 0.000 0.232 112 R C 2.112 178.535 176.300 0.205 0.000 1.126 112 R CA 1.345 57.528 56.100 0.138 0.000 0.963 112 R CB -0.397 29.969 30.300 0.111 0.000 0.858 112 R HN 0.153 nan 8.270 nan 0.000 0.435 113 F N 1.678 121.703 119.950 0.125 0.000 2.075 113 F HA -0.145 4.379 4.527 -0.004 0.000 0.297 113 F C 2.285 178.231 175.800 0.243 0.000 1.113 113 F CA 1.349 59.437 58.000 0.146 0.000 1.218 113 F CB -0.627 38.436 39.000 0.104 0.000 0.984 113 F HN -0.014 nan 8.300 nan 0.000 0.472 114 A N 0.422 123.385 122.820 0.239 0.000 1.908 114 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 114 A C 2.159 179.859 177.584 0.194 0.000 1.181 114 A CA 1.963 54.130 52.037 0.217 0.000 0.627 114 A CB -1.387 17.840 19.000 0.378 0.000 0.818 114 A HN 0.540 nan 8.150 nan 0.000 0.445 115 L N -0.491 120.865 121.223 0.223 0.000 2.056 115 L HA 0.028 4.365 4.340 -0.004 0.000 0.207 115 L C 2.599 179.480 176.870 0.018 0.000 1.078 115 L CA 2.164 57.086 54.840 0.137 0.000 0.749 115 L CB -0.738 41.278 42.059 -0.073 0.000 0.901 115 L HN 0.316 nan 8.230 nan 0.000 0.433 116 A N -0.601 122.209 122.820 -0.016 0.000 1.930 116 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 116 A C 2.436 180.013 177.584 -0.012 0.000 1.175 116 A CA 1.805 53.822 52.037 -0.033 0.000 0.627 116 A CB -0.594 18.440 19.000 0.058 0.000 0.815 116 A HN 0.497 nan 8.150 nan 0.000 0.443 117 K N -0.319 119.998 120.400 -0.138 0.000 2.032 117 K HA -0.125 4.192 4.320 -0.004 0.000 0.209 117 K C 1.844 178.456 176.600 0.021 0.000 1.048 117 K CA 1.726 57.928 56.287 -0.141 0.000 0.927 117 K CB -0.282 32.046 32.500 -0.286 0.000 0.712 117 K HN 0.252 nan 8.250 nan 0.000 0.441 118 V N 1.599 121.551 119.914 0.064 0.000 2.295 118 V HA -0.262 3.855 4.120 -0.004 0.000 0.246 118 V C 2.278 178.361 176.094 -0.018 0.000 1.049 118 V CA 1.681 64.067 62.300 0.144 0.000 1.024 118 V CB -0.375 31.629 31.823 0.301 0.000 0.648 118 V HN 0.310 nan 8.190 nan 0.000 0.447 119 L N -0.819 120.308 121.223 -0.160 0.000 2.012 119 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 119 L C 2.508 179.195 176.870 -0.305 0.000 1.073 119 L CA 2.020 56.621 54.840 -0.398 0.000 0.748 119 L CB -0.924 40.734 42.059 -0.668 0.000 0.891 119 L HN 0.398 nan 8.230 nan 0.000 0.431 120 H N -0.925 118.093 119.070 -0.087 0.000 2.352 120 H HA -0.174 4.380 4.556 -0.004 0.000 0.299 120 H C 2.181 177.528 175.328 0.031 0.000 1.097 120 H CA 1.746 57.784 56.048 -0.016 0.000 1.311 120 H CB -0.053 29.694 29.762 -0.026 0.000 1.377 120 H HN 0.246 nan 8.280 nan 0.000 0.504 121 N N 0.305 119.097 118.700 0.153 0.000 2.244 121 N HA -0.093 4.644 4.740 -0.004 0.000 0.183 121 N C 1.614 177.202 175.510 0.129 0.000 1.016 121 N CA 0.740 53.920 53.050 0.217 0.000 0.866 121 N CB -0.085 38.617 38.487 0.359 0.000 0.980 121 N HN 0.332 nan 8.380 nan 0.000 0.430 122 I N 0.345 120.819 120.570 -0.160 0.000 2.226 122 I HA -0.249 3.919 4.170 -0.004 0.000 0.245 122 I C 1.436 177.455 176.117 -0.163 0.000 1.100 122 I CA 1.039 62.129 61.300 -0.350 0.000 1.374 122 I CB -0.258 37.560 38.000 -0.303 0.000 1.057 122 I HN 0.108 nan 8.210 nan 0.000 0.413 123 D N 0.801 121.212 120.400 0.018 0.000 2.092 123 D HA -0.201 4.436 4.640 -0.004 0.000 0.193 123 D C 2.021 178.294 176.300 -0.046 0.000 0.994 123 D CA 1.239 55.246 54.000 0.012 0.000 0.828 123 D CB -0.434 40.473 40.800 0.178 0.000 0.963 123 D HN 0.171 nan 8.370 nan 0.000 0.450 124 L N 0.828 122.081 121.223 0.051 0.000 2.083 124 L HA -0.084 4.253 4.340 -0.004 0.000 0.209 124 L C 2.105 179.019 176.870 0.073 0.000 1.083 124 L CA 1.730 56.627 54.840 0.095 0.000 0.752 124 L CB -0.711 41.451 42.059 0.172 0.000 0.899 124 L HN -0.020 nan 8.230 nan 0.000 0.433 125 A N -0.413 122.435 122.820 0.047 0.000 1.877 125 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 125 A C 2.475 180.008 177.584 -0.085 0.000 1.186 125 A CA 1.979 54.038 52.037 0.037 0.000 0.620 125 A CB -1.244 17.861 19.000 0.175 0.000 0.822 125 A HN 0.582 nan 8.150 nan 0.000 0.443 126 A N -0.432 122.209 122.820 -0.298 0.000 1.865 126 A HA -0.241 4.077 4.320 -0.004 0.000 0.217 126 A C 2.052 179.527 177.584 -0.181 0.000 1.191 126 A CA 1.919 53.700 52.037 -0.427 0.000 0.623 126 A CB -0.762 17.518 19.000 -1.200 0.000 0.826 126 A HN 0.651 nan 8.150 nan 0.000 0.444 127 E N -0.851 119.277 120.200 -0.119 0.000 2.147 127 E HA -0.235 4.112 4.350 -0.004 0.000 0.199 127 E C 1.868 178.491 176.600 0.038 0.000 1.005 127 E CA 1.704 58.098 56.400 -0.010 0.000 0.810 127 E CB -0.166 29.552 29.700 0.030 0.000 0.736 127 E HN 0.573 nan 8.360 nan 0.000 0.460 128 M N -1.225 118.416 119.600 0.069 0.000 2.506 128 M HA 0.056 4.533 4.480 -0.004 0.000 0.260 128 M C 1.457 177.799 176.300 0.070 0.000 1.104 128 M CA 1.162 56.535 55.300 0.121 0.000 1.112 128 M CB 0.193 32.925 32.600 0.221 0.000 1.401 128 M HN 0.327 nan 8.290 nan 0.000 0.473 129 G N 1.520 110.335 108.800 0.026 0.000 2.182 129 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.248 129 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.248 129 G C 0.183 175.092 174.900 0.015 0.000 1.042 129 G CA 0.190 45.297 45.100 0.012 0.000 0.775 129 G HN 0.752 nan 8.290 nan 0.000 0.501 130 A N -0.987 121.842 122.820 0.014 0.000 2.425 130 A HA 0.771 5.089 4.320 -0.004 0.000 0.249 130 A C 1.093 178.689 177.584 0.020 0.000 1.084 130 A CA 1.464 53.510 52.037 0.014 0.000 0.781 130 A CB 0.489 19.490 19.000 0.002 0.000 1.019 130 A HN 1.629 nan 8.150 nan 0.000 0.490 131 E N 0.892 121.109 120.200 0.028 0.000 2.431 131 E HA 0.290 4.638 4.350 -0.004 0.000 0.200 131 E C 0.488 177.122 176.600 0.057 0.000 0.995 131 E CA 1.163 57.580 56.400 0.028 0.000 0.915 131 E CB 0.087 29.794 29.700 0.010 0.000 0.930 131 E HN 0.671 nan 8.360 nan 0.000 0.496 132 T N -0.209 114.384 114.554 0.066 0.000 2.861 132 T HA 0.596 4.943 4.350 -0.004 0.000 0.287 132 T C -1.597 173.147 174.700 0.074 0.000 1.003 132 T CA -0.491 61.663 62.100 0.091 0.000 0.977 132 T CB 1.049 69.951 68.868 0.057 0.000 0.996 132 T HN 0.242 nan 8.240 nan 0.000 0.448 133 F N 3.592 123.533 119.950 -0.016 0.000 2.403 133 F HA 0.612 5.137 4.527 -0.004 0.000 0.355 133 F C -0.539 175.243 175.800 -0.030 0.000 1.119 133 F CA -0.772 57.207 58.000 -0.036 0.000 1.007 133 F CB 0.738 39.749 39.000 0.018 0.000 1.194 133 F HN 0.275 nan 8.300 nan 0.000 0.443 134 V N 7.095 126.725 119.914 -0.473 0.000 2.567 134 V HA 0.384 4.501 4.120 -0.004 0.000 0.289 134 V C -0.042 175.853 176.094 -0.333 0.000 1.049 134 V CA -0.466 61.650 62.300 -0.308 0.000 0.969 134 V CB 1.766 33.383 31.823 -0.343 0.000 0.995 134 V HN 0.699 nan 8.190 nan 0.000 0.471 135 M N 5.007 124.553 119.600 -0.089 0.000 2.053 135 M HA 0.290 4.768 4.480 -0.004 0.000 0.297 135 M C -1.562 174.777 176.300 0.065 0.000 0.921 135 M CA -0.186 55.096 55.300 -0.030 0.000 0.918 135 M CB 1.729 34.360 32.600 0.053 0.000 1.499 135 M HN 0.776 nan 8.290 nan 0.000 0.422 136 W N 3.992 125.218 121.300 -0.124 0.000 2.278 136 W HA 0.630 5.287 4.660 -0.004 0.000 0.317 136 W C 0.053 176.495 176.519 -0.128 0.000 1.030 136 W CA -0.917 56.368 57.345 -0.100 0.000 1.334 136 W CB 1.166 30.564 29.460 -0.103 0.000 1.215 136 W HN 0.705 nan 8.180 nan 0.000 0.405 137 G N 4.015 112.542 108.800 -0.454 0.000 3.343 137 G HA2 0.289 4.246 3.960 -0.004 0.000 0.264 137 G HA3 0.289 4.246 3.960 -0.004 0.000 0.264 137 G C 0.934 175.244 174.900 -0.983 0.000 0.884 137 G CA 0.022 44.770 45.100 -0.586 0.000 1.916 137 G HN 0.850 nan 8.290 nan 0.000 0.618 138 G N 1.230 108.985 108.800 -1.743 0.000 2.448 138 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.219 138 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.219 138 G C 1.615 175.988 174.900 -0.879 0.000 1.127 138 G CA 0.103 43.978 45.100 -2.042 0.000 0.766 138 G HN 0.500 nan 8.290 nan 0.000 0.552 139 R N 0.419 120.591 120.500 -0.548 0.000 2.432 139 R HA 0.131 4.468 4.340 -0.004 0.000 0.260 139 R C -0.462 175.682 176.300 -0.261 0.000 0.935 139 R CA -0.048 55.877 56.100 -0.291 0.000 1.080 139 R CB 0.548 30.782 30.300 -0.109 0.000 1.155 139 R HN 0.286 nan 8.270 nan 0.000 0.531 140 E N 1.603 121.613 120.200 -0.317 0.000 2.105 140 E HA 0.443 4.790 4.350 -0.004 0.000 0.285 140 E C 0.603 176.840 176.600 -0.606 0.000 1.055 140 E CA -0.111 56.151 56.400 -0.230 0.000 0.843 140 E CB 1.434 31.097 29.700 -0.061 0.000 1.067 140 E HN 0.342 nan 8.360 nan 0.000 0.398 141 G N 1.557 109.886 108.800 -0.786 0.000 2.455 141 G HA2 0.332 4.289 3.960 -0.004 0.000 0.223 141 G HA3 0.332 4.289 3.960 -0.004 0.000 0.223 141 G C -1.036 173.539 174.900 -0.542 0.000 1.226 141 G CA 0.008 44.371 45.100 -1.228 0.000 0.948 141 G HN 0.713 nan 8.290 nan 0.000 0.478 142 S N -1.501 113.943 115.700 -0.427 0.000 2.588 142 S HA 0.695 5.162 4.470 -0.004 0.000 0.269 142 S C -0.354 174.064 174.600 -0.303 0.000 1.157 142 S CA -0.033 58.015 58.200 -0.253 0.000 0.824 142 S CB 2.235 65.361 63.200 -0.124 0.000 1.126 142 S HN 0.531 nan 8.310 nan 0.000 0.464 143 E N -0.542 119.410 120.200 -0.414 0.000 2.413 143 E HA 0.335 4.683 4.350 -0.004 0.000 0.203 143 E C -0.998 175.117 176.600 -0.809 0.000 0.957 143 E CA 0.631 56.632 56.400 -0.666 0.000 0.950 143 E CB 0.125 29.302 29.700 -0.872 0.000 0.957 143 E HN 0.633 nan 8.360 nan 0.000 0.497 144 Y N 0.212 120.501 120.300 -0.019 0.000 2.446 144 Y HA 0.315 4.863 4.550 -0.004 0.000 0.345 144 Y C 0.770 176.676 175.900 0.010 0.000 0.984 144 Y CA -1.380 56.719 58.100 -0.003 0.000 1.058 144 Y CB 1.288 39.749 38.460 0.002 0.000 1.220 144 Y HN -0.236 nan 8.280 nan 0.000 0.455 145 D N 1.866 122.355 120.400 0.148 0.000 2.178 145 D HA -0.086 4.552 4.640 -0.004 0.000 0.202 145 D C 1.978 178.344 176.300 0.109 0.000 0.974 145 D CA 1.495 55.556 54.000 0.100 0.000 0.841 145 D CB -0.178 40.669 40.800 0.077 0.000 0.953 145 D HN 0.938 nan 8.370 nan 0.000 0.478 146 G N -0.040 108.833 108.800 0.122 0.000 2.813 146 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.209 146 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.209 146 G C 1.640 176.604 174.900 0.107 0.000 1.150 146 G CA 0.146 45.305 45.100 0.099 0.000 0.785 146 G HN 0.138 nan 8.290 nan 0.000 0.535 147 S N 0.051 115.834 115.700 0.139 0.000 2.419 147 S HA 0.029 4.497 4.470 -0.004 0.000 0.233 147 S C 1.022 175.693 174.600 0.118 0.000 1.016 147 S CA 0.949 59.229 58.200 0.133 0.000 0.974 147 S CB 0.068 63.358 63.200 0.151 0.000 0.786 147 S HN 0.218 nan 8.310 nan 0.000 0.492 148 K N 1.065 121.542 120.400 0.128 0.000 2.444 148 K HA 0.329 4.646 4.320 -0.004 0.000 0.252 148 K C -1.336 175.314 176.600 0.083 0.000 0.993 148 K CA -0.715 55.648 56.287 0.127 0.000 0.847 148 K CB 1.108 33.746 32.500 0.230 0.000 1.340 148 K HN -0.082 nan 8.250 nan 0.000 0.446 149 D N 2.584 123.014 120.400 0.050 0.000 2.412 149 D HA 0.169 4.806 4.640 -0.004 0.000 0.224 149 D C 1.027 177.309 176.300 -0.030 0.000 1.093 149 D CA -0.269 53.742 54.000 0.017 0.000 0.850 149 D CB 0.684 41.491 40.800 0.012 0.000 1.046 149 D HN 0.403 nan 8.370 nan 0.000 0.507 150 L N 3.095 124.302 121.223 -0.027 0.000 2.043 150 L HA -0.224 4.114 4.340 -0.004 0.000 0.212 150 L C 2.410 179.195 176.870 -0.143 0.000 1.075 150 L CA 1.660 56.444 54.840 -0.094 0.000 0.752 150 L CB -0.343 41.715 42.059 -0.003 0.000 0.891 150 L HN 0.466 nan 8.230 nan 0.000 0.432 151 A N -0.279 122.496 122.820 -0.074 0.000 1.872 151 A HA -0.078 4.239 4.320 -0.004 0.000 0.214 151 A C 2.543 180.088 177.584 -0.065 0.000 1.187 151 A CA 1.445 53.449 52.037 -0.055 0.000 0.614 151 A CB -0.683 18.304 19.000 -0.021 0.000 0.826 151 A HN 0.381 nan 8.150 nan 0.000 0.442 152 A N 0.091 122.876 122.820 -0.059 0.000 1.908 152 A HA 0.103 4.420 4.320 -0.004 0.000 0.218 152 A C 2.510 180.045 177.584 -0.082 0.000 1.181 152 A CA 2.261 54.270 52.037 -0.047 0.000 0.627 152 A CB -1.098 17.890 19.000 -0.021 0.000 0.818 152 A HN 1.085 nan 8.150 nan 0.000 0.445 153 A N -0.089 122.621 122.820 -0.183 0.000 1.892 153 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 153 A C 2.194 179.612 177.584 -0.278 0.000 1.188 153 A CA 1.717 53.558 52.037 -0.327 0.000 0.631 153 A CB -0.717 17.781 19.000 -0.836 0.000 0.822 153 A HN 0.505 nan 8.150 nan 0.000 0.447 154 L N -0.561 120.510 121.223 -0.253 0.000 2.046 154 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 154 L C 2.182 179.101 176.870 0.082 0.000 1.077 154 L CA 1.475 56.279 54.840 -0.060 0.000 0.747 154 L CB -0.826 41.225 42.059 -0.013 0.000 0.896 154 L HN 0.338 nan 8.230 nan 0.000 0.432 155 D N -0.070 120.347 120.400 0.028 0.000 2.097 155 D HA -0.142 4.496 4.640 -0.004 0.000 0.195 155 D C 2.378 178.706 176.300 0.047 0.000 0.989 155 D CA 0.955 54.980 54.000 0.041 0.000 0.827 155 D CB -0.212 40.595 40.800 0.011 0.000 0.966 155 D HN 0.188 nan 8.370 nan 0.000 0.456 156 R N 0.217 120.733 120.500 0.026 0.000 2.096 156 R HA -0.065 4.272 4.340 -0.004 0.000 0.235 156 R C 2.236 178.580 176.300 0.073 0.000 1.127 156 R CA 0.551 56.673 56.100 0.036 0.000 0.968 156 R CB -0.749 29.577 30.300 0.044 0.000 0.861 156 R HN 0.254 nan 8.270 nan 0.000 0.440 157 M N 0.835 120.508 119.600 0.122 0.000 2.117 157 M HA -0.140 4.337 4.480 -0.004 0.000 0.262 157 M C 2.302 178.827 176.300 0.375 0.000 1.065 157 M CA 1.680 57.117 55.300 0.228 0.000 1.114 157 M CB -0.238 32.379 32.600 0.027 0.000 1.361 157 M HN -0.018 nan 8.290 nan 0.000 0.408 158 R N -0.270 120.483 120.500 0.422 0.000 2.073 158 R HA -0.202 4.135 4.340 -0.004 0.000 0.234 158 R C 2.233 178.591 176.300 0.098 0.000 1.134 158 R CA 2.093 58.370 56.100 0.296 0.000 0.952 158 R CB -0.544 29.812 30.300 0.095 0.000 0.850 158 R HN 0.629 nan 8.270 nan 0.000 0.433 159 E N -0.727 119.491 120.200 0.029 0.000 2.070 159 E HA -0.185 4.163 4.350 -0.004 0.000 0.197 159 E C 1.819 178.322 176.600 -0.161 0.000 1.004 159 E CA 1.619 57.989 56.400 -0.051 0.000 0.805 159 E CB -0.397 29.267 29.700 -0.060 0.000 0.744 159 E HN 0.559 nan 8.360 nan 0.000 0.451 160 G N 0.441 109.038 108.800 -0.338 0.000 2.480 160 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.216 160 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.216 160 G C 1.672 176.265 174.900 -0.511 0.000 1.200 160 G CA 1.217 45.769 45.100 -0.914 0.000 0.782 160 G HN 0.263 nan 8.290 nan 0.000 0.554 161 V N 1.079 120.951 119.914 -0.069 0.000 2.343 161 V HA -0.141 3.977 4.120 -0.004 0.000 0.247 161 V C 2.516 178.681 176.094 0.118 0.000 1.051 161 V CA 2.183 64.603 62.300 0.200 0.000 1.036 161 V CB -0.391 31.671 31.823 0.398 0.000 0.654 161 V HN 0.253 nan 8.190 nan 0.000 0.451 162 D N -0.477 119.973 120.400 0.082 0.000 2.224 162 D HA -0.089 4.549 4.640 -0.004 0.000 0.205 162 D C 2.284 178.634 176.300 0.084 0.000 0.965 162 D CA 1.395 55.479 54.000 0.141 0.000 0.852 162 D CB -0.026 40.853 40.800 0.132 0.000 0.947 162 D HN 0.407 nan 8.370 nan 0.000 0.494 163 T N 0.236 114.782 114.554 -0.012 0.000 2.770 163 T HA -0.061 4.287 4.350 -0.004 0.000 0.263 163 T C 2.006 176.681 174.700 -0.042 0.000 1.039 163 T CA 1.343 63.413 62.100 -0.050 0.000 1.142 163 T CB -0.210 68.591 68.868 -0.113 0.000 0.868 163 T HN 0.147 nan 8.240 nan 0.000 0.435 164 A N 1.551 124.351 122.820 -0.032 0.000 1.908 164 A HA 0.105 4.423 4.320 -0.004 0.000 0.218 164 A C 2.621 180.229 177.584 0.039 0.000 1.181 164 A CA 1.942 53.989 52.037 0.018 0.000 0.627 164 A CB -1.119 17.929 19.000 0.081 0.000 0.818 164 A HN 0.506 nan 8.150 nan 0.000 0.445 165 A N -0.563 122.265 122.820 0.014 0.000 1.873 165 A HA 0.158 4.476 4.320 -0.004 0.000 0.215 165 A C 2.443 179.875 177.584 -0.252 0.000 1.186 165 A CA 1.879 53.893 52.037 -0.039 0.000 0.616 165 A CB -1.427 17.610 19.000 0.062 0.000 0.823 165 A HN 0.744 nan 8.150 nan 0.000 0.442 166 G N -1.729 106.789 108.800 -0.469 0.000 2.440 166 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.218 166 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.218 166 G C 1.560 176.331 174.900 -0.216 0.000 1.154 166 G CA 1.299 46.053 45.100 -0.576 0.000 0.767 166 G HN 0.576 nan 8.290 nan 0.000 0.552 167 Y N 1.124 121.295 120.300 -0.215 0.000 2.274 167 Y HA -0.017 4.531 4.550 -0.004 0.000 0.290 167 Y C 2.521 178.314 175.900 -0.178 0.000 1.145 167 Y CA 1.072 59.069 58.100 -0.173 0.000 1.203 167 Y CB -0.071 38.306 38.460 -0.137 0.000 0.984 167 Y HN 0.197 nan 8.280 nan 0.000 0.533 168 I N -0.141 120.336 120.570 -0.154 0.000 2.163 168 I HA -0.319 3.849 4.170 -0.004 0.000 0.240 168 I C 2.336 178.295 176.117 -0.263 0.000 1.081 168 I CA 1.510 62.718 61.300 -0.153 0.000 1.353 168 I CB -0.363 37.646 38.000 0.016 0.000 1.054 168 I HN 0.113 nan 8.210 nan 0.000 0.407 169 K N 0.633 120.909 120.400 -0.206 0.000 2.001 169 K HA -0.231 4.087 4.320 -0.004 0.000 0.214 169 K C 1.831 178.291 176.600 -0.232 0.000 1.050 169 K CA 1.940 58.120 56.287 -0.180 0.000 0.934 169 K CB -0.284 32.121 32.500 -0.159 0.000 0.718 169 K HN 0.241 nan 8.250 nan 0.000 0.443 170 D N 0.584 120.821 120.400 -0.272 0.000 2.133 170 D HA -0.150 4.487 4.640 -0.004 0.000 0.195 170 D C 1.622 177.690 176.300 -0.387 0.000 0.997 170 D CA 1.214 55.047 54.000 -0.278 0.000 0.840 170 D CB 0.057 40.713 40.800 -0.240 0.000 0.947 170 D HN 0.087 nan 8.370 nan 0.000 0.452 171 K N -0.486 119.531 120.400 -0.639 0.000 2.426 171 K HA 0.122 4.439 4.320 -0.004 0.000 0.193 171 K C 1.140 177.326 176.600 -0.690 0.000 1.028 171 K CA 0.542 56.322 56.287 -0.845 0.000 1.047 171 K CB 0.537 32.029 32.500 -1.680 0.000 0.821 171 K HN 0.174 nan 8.250 nan 0.000 0.513 172 G N 2.050 110.580 108.800 -0.450 0.000 2.221 172 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.265 172 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.265 172 G C -0.392 174.442 174.900 -0.109 0.000 1.041 172 G CA 0.019 44.981 45.100 -0.229 0.000 0.807 172 G HN 0.132 nan 8.290 nan 0.000 0.502 173 Y N 0.293 120.520 120.300 -0.122 0.000 2.346 173 Y HA 0.360 4.908 4.550 -0.004 0.000 0.330 173 Y C 0.972 176.837 175.900 -0.058 0.000 1.178 173 Y CA -1.224 56.823 58.100 -0.087 0.000 1.331 173 Y CB 0.611 39.004 38.460 -0.110 0.000 1.253 173 Y HN 0.401 nan 8.280 nan 0.000 0.529 174 N N 3.211 121.985 118.700 0.123 0.000 2.678 174 N HA 0.534 5.271 4.740 -0.004 0.000 0.231 174 N C -1.358 174.182 175.510 0.051 0.000 1.038 174 N CA -0.239 52.844 53.050 0.055 0.000 0.932 174 N CB 0.571 39.071 38.487 0.022 0.000 1.176 174 N HN 0.445 nan 8.380 nan 0.000 0.511 175 L N 0.857 122.120 121.223 0.067 0.000 2.505 175 L HA 0.524 4.861 4.340 -0.004 0.000 0.259 175 L C -0.479 176.454 176.870 0.105 0.000 0.952 175 L CA -0.774 54.115 54.840 0.082 0.000 0.840 175 L CB 2.647 44.760 42.059 0.091 0.000 1.358 175 L HN 0.392 nan 8.230 nan 0.000 0.409 176 R N 2.147 122.732 120.500 0.141 0.000 2.803 176 R HA 0.705 5.042 4.340 -0.004 0.000 0.276 176 R C -1.167 175.331 176.300 0.330 0.000 0.978 176 R CA -0.845 55.400 56.100 0.241 0.000 0.939 176 R CB 2.744 33.145 30.300 0.169 0.000 1.179 176 R HN 0.439 nan 8.270 nan 0.000 0.472 177 I N 1.567 122.359 120.570 0.371 0.000 2.359 177 I HA 0.401 4.569 4.170 -0.004 0.000 0.294 177 I C -0.145 176.129 176.117 0.261 0.000 0.987 177 I CA -0.466 61.031 61.300 0.328 0.000 1.225 177 I CB 1.876 40.052 38.000 0.294 0.000 1.366 177 I HN 0.574 nan 8.210 nan 0.000 0.466 178 A N 7.878 130.814 122.820 0.193 0.000 2.291 178 A HA 0.733 5.050 4.320 -0.004 0.000 0.311 178 A C -0.650 176.981 177.584 0.078 0.000 1.224 178 A CA -0.543 51.553 52.037 0.097 0.000 0.821 178 A CB 0.602 19.682 19.000 0.132 0.000 1.172 178 A HN 0.675 nan 8.150 nan 0.000 0.494 179 L N 1.839 123.107 121.223 0.076 0.000 2.326 179 L HA 0.454 4.792 4.340 -0.004 0.000 0.278 179 L C 0.551 177.492 176.870 0.117 0.000 1.092 179 L CA -0.271 54.633 54.840 0.107 0.000 0.810 179 L CB 1.254 43.395 42.059 0.135 0.000 1.153 179 L HN 0.823 nan 8.230 nan 0.000 0.439 180 E N 5.498 125.793 120.200 0.158 0.000 2.102 180 E HA 0.350 4.697 4.350 -0.004 0.000 0.263 180 E C -2.461 174.316 176.600 0.294 0.000 0.894 180 E CA -2.024 54.509 56.400 0.221 0.000 0.746 180 E CB 1.478 31.317 29.700 0.231 0.000 1.129 180 E HN 0.269 nan 8.360 nan 0.000 0.416 181 P HA 0.180 nan 4.420 nan 0.000 0.275 181 P C -1.275 176.176 177.300 0.251 0.000 1.228 181 P CA -0.272 62.944 63.100 0.194 0.000 0.786 181 P CB 0.866 32.661 31.700 0.159 0.000 0.927 182 K N 3.324 123.778 120.400 0.090 0.000 2.571 182 K HA 0.299 4.616 4.320 -0.004 0.000 0.252 182 K C -2.447 174.088 176.600 -0.109 0.000 0.956 182 K CA -1.693 54.536 56.287 -0.096 0.000 0.822 182 K CB 2.028 34.395 32.500 -0.221 0.000 1.286 182 K HN 0.017 nan 8.250 nan 0.000 0.439 183 P HA -0.161 nan 4.420 nan 0.000 0.214 183 P C -0.529 176.691 177.300 -0.134 0.000 1.163 183 P CA 1.135 64.169 63.100 -0.109 0.000 0.883 183 P CB 0.048 31.707 31.700 -0.068 0.000 0.788 184 N N -2.059 116.564 118.700 -0.128 0.000 3.020 184 N HA 0.126 4.864 4.740 -0.004 0.000 0.248 184 N C -1.365 174.090 175.510 -0.092 0.000 1.480 184 N CA -0.569 52.408 53.050 -0.122 0.000 0.874 184 N CB 1.551 39.979 38.487 -0.099 0.000 1.433 184 N HN -0.039 nan 8.380 nan 0.000 0.530 185 E N -0.155 119.999 120.200 -0.076 0.000 7.439 185 E HA -0.095 4.252 4.350 -0.004 0.000 0.300 185 E C -2.105 174.509 176.600 0.023 0.000 0.813 185 E CA -0.149 56.235 56.400 -0.027 0.000 1.419 185 E CB 0.232 29.936 29.700 0.006 0.000 0.921 185 E HN 0.589 nan 8.360 nan 0.000 0.266 186 P HA -0.055 nan 4.420 nan 0.000 0.227 186 P C 0.159 177.398 177.300 -0.101 0.000 1.161 186 P CA 0.664 63.736 63.100 -0.047 0.000 0.788 186 P CB 0.283 31.971 31.700 -0.020 0.000 0.822 187 R N 0.075 120.476 120.500 -0.164 0.000 2.582 187 R HA 0.307 4.644 4.340 -0.004 0.000 0.271 187 R C 1.930 178.118 176.300 -0.187 0.000 1.078 187 R CA 0.215 56.194 56.100 -0.201 0.000 1.127 187 R CB -1.141 28.989 30.300 -0.283 0.000 1.038 187 R HN 0.036 nan 8.270 nan 0.000 0.500 188 G N 0.601 109.279 108.800 -0.204 0.000 2.448 188 G HA2 -0.109 3.848 3.960 -0.004 0.000 0.218 188 G HA3 -0.109 3.848 3.960 -0.004 0.000 0.218 188 G C -0.130 174.665 174.900 -0.175 0.000 1.135 188 G CA 0.531 45.529 45.100 -0.169 0.000 0.784 188 G HN 0.461 nan 8.290 nan 0.000 0.543 189 D N -0.121 120.145 120.400 -0.223 0.000 2.696 189 D HA 0.413 5.050 4.640 -0.004 0.000 0.251 189 D C -0.446 175.644 176.300 -0.350 0.000 1.188 189 D CA -0.314 53.548 54.000 -0.230 0.000 0.876 189 D CB 2.319 43.006 40.800 -0.188 0.000 1.334 189 D HN 0.020 nan 8.370 nan 0.000 0.540 190 I N 1.473 121.845 120.570 -0.331 0.000 2.498 190 I HA 0.324 4.492 4.170 -0.004 0.000 0.301 190 I C 0.084 175.987 176.117 -0.357 0.000 0.984 190 I CA -0.816 60.236 61.300 -0.414 0.000 1.204 190 I CB 0.890 38.705 38.000 -0.308 0.000 1.362 190 I HN 0.093 nan 8.210 nan 0.000 0.471 191 F N 4.436 124.279 119.950 -0.178 0.000 2.429 191 F HA 0.301 4.826 4.527 -0.004 0.000 0.348 191 F C 0.773 176.458 175.800 -0.192 0.000 1.109 191 F CA -0.709 57.187 58.000 -0.173 0.000 1.232 191 F CB 0.108 39.008 39.000 -0.166 0.000 1.157 191 F HN 0.270 nan 8.300 nan 0.000 0.564 192 L N 2.420 123.655 121.223 0.020 0.000 3.573 192 L HA -0.192 4.145 4.340 -0.004 0.000 0.578 192 L C -1.672 175.157 176.870 -0.069 0.000 1.299 192 L CA -0.392 54.447 54.840 -0.003 0.000 0.914 192 L CB -1.264 40.767 42.059 -0.046 0.000 1.563 192 L HN 0.492 nan 8.230 nan 0.000 0.860 193 P HA -0.108 nan 4.420 nan 0.000 0.221 193 P C 0.803 178.053 177.300 -0.083 0.000 1.150 193 P CA 1.956 64.931 63.100 -0.208 0.000 0.800 193 P CB 0.244 31.758 31.700 -0.310 0.000 0.787 194 T N -4.919 109.654 114.554 0.032 0.000 2.773 194 T HA 0.364 4.712 4.350 -0.004 0.000 0.278 194 T C 1.208 176.048 174.700 0.232 0.000 1.011 194 T CA -0.679 61.530 62.100 0.182 0.000 1.014 194 T CB 1.172 70.185 68.868 0.243 0.000 1.293 194 T HN -0.274 nan 8.240 nan 0.000 0.554 195 V N 1.210 121.242 119.914 0.197 0.000 2.255 195 V HA -0.017 4.101 4.120 -0.004 0.000 0.247 195 V C 2.952 179.138 176.094 0.153 0.000 1.051 195 V CA 2.704 65.099 62.300 0.159 0.000 1.018 195 V CB -1.477 30.421 31.823 0.124 0.000 0.641 195 V HN 1.094 nan 8.190 nan 0.000 0.445 196 G N -1.259 107.621 108.800 0.133 0.000 2.442 196 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.219 196 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.219 196 G C 1.256 176.179 174.900 0.039 0.000 1.141 196 G CA 1.241 46.373 45.100 0.053 0.000 0.763 196 G HN 0.649 nan 8.290 nan 0.000 0.554 197 H N 0.285 119.408 119.070 0.087 0.000 2.353 197 H HA 0.018 4.571 4.556 -0.004 0.000 0.300 197 H C 2.824 178.231 175.328 0.133 0.000 1.090 197 H CA 1.309 57.415 56.048 0.097 0.000 1.327 197 H CB -0.601 29.205 29.762 0.074 0.000 1.383 197 H HN 0.343 nan 8.280 nan 0.000 0.508 198 G N 0.625 109.569 108.800 0.240 0.000 2.459 198 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.217 198 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.217 198 G C 1.695 176.718 174.900 0.205 0.000 1.183 198 G CA 1.008 46.232 45.100 0.207 0.000 0.776 198 G HN 0.286 nan 8.290 nan 0.000 0.552 199 L N 0.579 121.887 121.223 0.141 0.000 2.017 199 L HA -0.095 4.242 4.340 -0.004 0.000 0.208 199 L C 3.454 180.379 176.870 0.092 0.000 1.073 199 L CA 1.163 56.060 54.840 0.095 0.000 0.745 199 L CB -0.463 41.645 42.059 0.081 0.000 0.894 199 L HN 0.341 nan 8.230 nan 0.000 0.432 200 A N -0.213 122.669 122.820 0.104 0.000 1.873 200 A HA -0.267 4.050 4.320 -0.004 0.000 0.215 200 A C 2.158 179.812 177.584 0.115 0.000 1.186 200 A CA 1.446 53.533 52.037 0.083 0.000 0.616 200 A CB -0.888 18.148 19.000 0.060 0.000 0.823 200 A HN 0.373 nan 8.150 nan 0.000 0.442 201 F N 0.954 120.927 119.950 0.038 0.000 2.065 201 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 201 F C 1.954 177.772 175.800 0.030 0.000 1.112 201 F CA 2.010 60.035 58.000 0.043 0.000 1.212 201 F CB -0.427 38.614 39.000 0.067 0.000 0.975 201 F HN 0.195 nan 8.300 nan 0.000 0.476 202 I N 0.292 120.849 120.570 -0.022 0.000 2.335 202 I HA -0.263 3.904 4.170 -0.004 0.000 0.251 202 I C 1.882 177.909 176.117 -0.149 0.000 1.129 202 I CA 1.213 62.442 61.300 -0.120 0.000 1.402 202 I CB -0.555 37.436 38.000 -0.016 0.000 1.069 202 I HN 0.133 nan 8.210 nan 0.000 0.424 203 E N 0.462 120.602 120.200 -0.100 0.000 2.478 203 E HA -0.130 4.218 4.350 -0.004 0.000 0.198 203 E C 1.660 178.188 176.600 -0.121 0.000 1.046 203 E CA 0.618 56.967 56.400 -0.087 0.000 0.870 203 E CB -0.075 29.599 29.700 -0.044 0.000 0.818 203 E HN 0.539 nan 8.360 nan 0.000 0.527 204 Q N -0.441 119.243 119.800 -0.193 0.000 2.281 204 Q HA 0.224 4.561 4.340 -0.004 0.000 0.215 204 Q C 0.822 176.671 176.000 -0.252 0.000 0.867 204 Q CA -0.051 55.631 55.803 -0.202 0.000 0.940 204 Q CB 0.755 29.376 28.738 -0.195 0.000 1.111 204 Q HN 0.266 nan 8.270 nan 0.000 0.513 205 L N 0.988 122.034 121.223 -0.296 0.000 2.439 205 L HA 0.134 4.472 4.340 -0.004 0.000 0.261 205 L C 1.769 178.530 176.870 -0.182 0.000 1.153 205 L CA -0.052 54.636 54.840 -0.252 0.000 0.808 205 L CB 0.715 42.637 42.059 -0.228 0.000 1.126 205 L HN 0.118 nan 8.230 nan 0.000 0.460 206 E N 0.519 120.602 120.200 -0.194 0.000 2.122 206 E HA -0.096 4.252 4.350 -0.004 0.000 0.190 206 E C 0.611 176.957 176.600 -0.422 0.000 0.977 206 E CA 0.613 56.825 56.400 -0.312 0.000 0.820 206 E CB 0.351 29.825 29.700 -0.377 0.000 0.770 206 E HN 0.589 nan 8.360 nan 0.000 0.462 207 H N -0.640 118.410 119.070 -0.034 0.000 2.503 207 H HA 0.190 4.744 4.556 -0.004 0.000 0.296 207 H C 1.316 176.648 175.328 0.007 0.000 1.097 207 H CA 0.413 56.457 56.048 -0.006 0.000 1.055 207 H CB 0.639 30.407 29.762 0.010 0.000 1.580 207 H HN 0.252 nan 8.280 nan 0.000 0.546 208 G N 1.640 110.459 108.800 0.032 0.000 2.503 208 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.221 208 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.221 208 G C 1.592 176.533 174.900 0.068 0.000 1.131 208 G CA 1.093 46.202 45.100 0.016 0.000 0.756 208 G HN 0.541 nan 8.290 nan 0.000 0.572 209 D N 1.535 121.986 120.400 0.086 0.000 2.172 209 D HA -0.219 4.419 4.640 -0.004 0.000 0.196 209 D C 2.256 178.672 176.300 0.194 0.000 0.999 209 D CA 1.525 55.594 54.000 0.115 0.000 0.856 209 D CB -0.482 40.367 40.800 0.081 0.000 0.934 209 D HN 0.627 nan 8.370 nan 0.000 0.453 210 I N -1.706 118.988 120.570 0.206 0.000 3.941 210 I HA 0.257 4.424 4.170 -0.004 0.000 0.335 210 I C -0.513 175.830 176.117 0.375 0.000 1.402 210 I CA -0.659 60.808 61.300 0.279 0.000 1.112 210 I CB 0.683 38.788 38.000 0.176 0.000 1.043 210 I HN -0.287 nan 8.210 nan 0.000 0.395 211 V N 1.847 121.909 119.914 0.247 0.000 2.417 211 V HA 0.882 4.999 4.120 -0.004 0.000 0.291 211 V C 0.613 176.533 176.094 -0.290 0.000 1.024 211 V CA -0.179 62.171 62.300 0.084 0.000 0.861 211 V CB 0.762 32.636 31.823 0.086 0.000 0.985 211 V HN 0.427 nan 8.190 nan 0.000 0.436 212 G N 3.584 111.938 108.800 -0.744 0.000 3.135 212 G HA2 0.784 4.741 3.960 -0.004 0.000 0.278 212 G HA3 0.784 4.741 3.960 -0.004 0.000 0.278 212 G C -1.369 173.207 174.900 -0.541 0.000 1.302 212 G CA -0.747 43.571 45.100 -1.304 0.000 0.880 212 G HN 0.510 nan 8.290 nan 0.000 0.574 213 L N -0.555 120.451 121.223 -0.361 0.000 2.286 213 L HA 0.567 4.905 4.340 -0.004 0.000 0.265 213 L C -0.889 176.010 176.870 0.049 0.000 1.012 213 L CA -0.926 53.872 54.840 -0.070 0.000 0.818 213 L CB 2.351 44.405 42.059 -0.008 0.000 1.337 213 L HN 0.576 nan 8.230 nan 0.000 0.438 214 N N 0.978 119.734 118.700 0.093 0.000 2.726 214 N HA 0.330 5.067 4.740 -0.004 0.000 0.253 214 N C -2.789 172.800 175.510 0.132 0.000 1.530 214 N CA -1.227 51.907 53.050 0.140 0.000 0.772 214 N CB 1.166 39.729 38.487 0.127 0.000 1.220 214 N HN 0.100 nan 8.380 nan 0.000 0.508 215 P HA 0.140 nan 4.420 nan 0.000 0.272 215 P C -0.951 176.462 177.300 0.189 0.000 1.223 215 P CA 0.081 63.306 63.100 0.209 0.000 0.784 215 P CB 0.738 32.578 31.700 0.232 0.000 0.923 216 E N 0.335 120.589 120.200 0.090 0.000 2.275 216 E HA 0.233 4.581 4.350 -0.004 0.000 0.270 216 E C 0.289 176.605 176.600 -0.473 0.000 0.882 216 E CA -0.529 55.713 56.400 -0.263 0.000 0.758 216 E CB 0.990 30.315 29.700 -0.624 0.000 1.195 216 E HN 0.257 nan 8.360 nan 0.000 0.419 217 T N 2.889 116.854 114.554 -0.982 0.000 2.531 217 T HA -0.277 4.071 4.350 -0.004 0.000 0.261 217 T C 1.638 176.030 174.700 -0.513 0.000 1.141 217 T CA 1.996 63.316 62.100 -1.300 0.000 1.176 217 T CB -0.821 67.564 68.868 -0.805 0.000 0.863 217 T HN 0.770 nan 8.240 nan 0.000 0.424 218 G N 0.762 109.385 108.800 -0.295 0.000 2.505 218 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.220 218 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.220 218 G C 1.245 176.162 174.900 0.030 0.000 1.145 218 G CA 1.367 46.396 45.100 -0.117 0.000 0.761 218 G HN 0.708 nan 8.290 nan 0.000 0.571 219 H N 0.189 119.200 119.070 -0.099 0.000 2.270 219 H HA -0.053 4.500 4.556 -0.004 0.000 0.299 219 H C 2.700 178.031 175.328 0.005 0.000 1.077 219 H CA 1.008 57.036 56.048 -0.034 0.000 1.294 219 H CB 0.176 29.937 29.762 -0.003 0.000 1.371 219 H HN 0.271 nan 8.280 nan 0.000 0.491 220 E N 1.065 121.374 120.200 0.182 0.000 2.153 220 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 220 E C 2.100 178.759 176.600 0.097 0.000 0.988 220 E CA 0.869 57.366 56.400 0.162 0.000 0.811 220 E CB -0.230 29.632 29.700 0.270 0.000 0.746 220 E HN 0.636 nan 8.360 nan 0.000 0.466 221 Q N -0.215 119.619 119.800 0.057 0.000 2.167 221 Q HA 0.011 4.349 4.340 -0.004 0.000 0.202 221 Q C 2.115 178.115 176.000 -0.001 0.000 0.970 221 Q CA 0.861 56.674 55.803 0.016 0.000 0.855 221 Q CB -0.108 28.619 28.738 -0.017 0.000 0.911 221 Q HN 0.273 nan 8.270 nan 0.000 0.438 222 M N -0.652 118.950 119.600 0.003 0.000 2.374 222 M HA -0.061 4.416 4.480 -0.004 0.000 0.264 222 M C 1.519 177.815 176.300 -0.006 0.000 1.067 222 M CA 0.940 56.233 55.300 -0.013 0.000 1.103 222 M CB 0.287 32.875 32.600 -0.020 0.000 1.402 222 M HN 0.118 nan 8.290 nan 0.000 0.444 223 A N -0.756 122.072 122.820 0.012 0.000 2.430 223 A HA 0.520 4.838 4.320 -0.004 0.000 0.243 223 A C 1.391 178.984 177.584 0.015 0.000 1.254 223 A CA 0.378 52.422 52.037 0.012 0.000 0.914 223 A CB -0.335 18.682 19.000 0.028 0.000 0.998 223 A HN 0.550 nan 8.150 nan 0.000 0.515 224 G N -0.296 108.510 108.800 0.011 0.000 2.160 224 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.251 224 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.251 224 G C 0.088 174.989 174.900 0.001 0.000 1.008 224 G CA 0.499 45.600 45.100 0.002 0.000 0.724 224 G HN 0.478 nan 8.290 nan 0.000 0.514 225 L N -0.240 120.997 121.223 0.023 0.000 2.439 225 L HA 0.396 4.733 4.340 -0.004 0.000 0.259 225 L C 0.852 177.734 176.870 0.020 0.000 1.129 225 L CA -1.053 53.800 54.840 0.022 0.000 0.803 225 L CB 0.597 42.692 42.059 0.061 0.000 1.161 225 L HN 0.140 nan 8.230 nan 0.000 0.462 226 N N 0.739 119.412 118.700 -0.046 0.000 2.408 226 N HA -0.005 4.733 4.740 -0.004 0.000 0.257 226 N C 0.444 175.989 175.510 0.058 0.000 1.064 226 N CA 0.011 53.005 53.050 -0.093 0.000 0.952 226 N CB 0.746 38.965 38.487 -0.447 0.000 1.093 226 N HN 0.526 nan 8.380 nan 0.000 0.490 227 F N 3.787 123.733 119.950 -0.006 0.000 2.134 227 F HA -0.129 4.395 4.527 -0.004 0.000 0.299 227 F C 1.995 177.836 175.800 0.068 0.000 1.097 227 F CA 1.476 59.500 58.000 0.040 0.000 1.264 227 F CB -0.389 38.643 39.000 0.053 0.000 1.001 227 F HN 0.440 nan 8.300 nan 0.000 0.479 228 T N -0.763 113.809 114.554 0.031 0.000 2.720 228 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 228 T C 1.751 176.479 174.700 0.046 0.000 1.037 228 T CA 1.990 64.084 62.100 -0.010 0.000 1.144 228 T CB -0.734 68.206 68.868 0.121 0.000 0.864 228 T HN 0.517 nan 8.240 nan 0.000 0.444 229 H N -0.181 118.851 119.070 -0.063 0.000 2.462 229 H HA 0.061 4.614 4.556 -0.004 0.000 0.292 229 H C 2.624 177.914 175.328 -0.064 0.000 1.049 229 H CA 0.518 56.532 56.048 -0.057 0.000 1.334 229 H CB -0.065 29.662 29.762 -0.059 0.000 1.404 229 H HN 0.422 nan 8.280 nan 0.000 0.544 230 G N 1.414 110.234 108.800 0.033 0.000 2.453 230 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.215 230 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.215 230 G C 1.787 176.645 174.900 -0.071 0.000 1.147 230 G CA 0.596 45.697 45.100 0.002 0.000 0.802 230 G HN 0.475 nan 8.290 nan 0.000 0.535 231 I N -1.026 119.399 120.570 -0.242 0.000 2.439 231 I HA 0.150 4.318 4.170 -0.004 0.000 0.251 231 I C 2.763 178.863 176.117 -0.028 0.000 1.139 231 I CA 1.139 62.296 61.300 -0.239 0.000 1.438 231 I CB -0.404 37.281 38.000 -0.527 0.000 1.085 231 I HN 0.105 nan 8.210 nan 0.000 0.427 232 A N 1.210 124.064 122.820 0.056 0.000 1.892 232 A HA -0.325 3.992 4.320 -0.004 0.000 0.218 232 A C 2.485 180.199 177.584 0.216 0.000 1.188 232 A CA 2.447 54.638 52.037 0.257 0.000 0.631 232 A CB -1.005 18.114 19.000 0.199 0.000 0.822 232 A HN 0.692 nan 8.150 nan 0.000 0.447 233 Q N -0.938 118.932 119.800 0.117 0.000 2.079 233 Q HA -0.081 4.256 4.340 -0.004 0.000 0.200 233 Q C 2.250 178.394 176.000 0.241 0.000 0.974 233 Q CA 1.454 57.351 55.803 0.156 0.000 0.840 233 Q CB -0.327 28.452 28.738 0.068 0.000 0.898 233 Q HN 0.628 nan 8.270 nan 0.000 0.430 234 A N 0.913 123.822 122.820 0.149 0.000 1.877 234 A HA -0.178 4.139 4.320 -0.004 0.000 0.216 234 A C 2.057 179.739 177.584 0.163 0.000 1.186 234 A CA 1.070 53.181 52.037 0.123 0.000 0.620 234 A CB -0.850 18.183 19.000 0.056 0.000 0.822 234 A HN 0.488 nan 8.150 nan 0.000 0.443 235 L N -2.173 119.170 121.223 0.201 0.000 1.989 235 L HA -0.231 4.106 4.340 -0.004 0.000 0.211 235 L C 2.519 179.542 176.870 0.255 0.000 1.071 235 L CA 2.159 57.154 54.840 0.258 0.000 0.749 235 L CB -0.460 41.806 42.059 0.345 0.000 0.890 235 L HN 0.781 nan 8.230 nan 0.000 0.431 236 W N 0.638 121.979 121.300 0.069 0.000 2.304 236 W HA -0.315 4.343 4.660 -0.003 0.000 0.315 236 W C 2.285 178.806 176.519 0.003 0.000 1.233 236 W CA 2.269 59.599 57.345 -0.026 0.000 1.261 236 W CB -0.234 29.165 29.460 -0.102 0.000 1.150 236 W HN 0.171 nan 8.180 nan 0.000 0.494 237 A N -0.315 122.492 122.820 -0.021 0.000 2.208 237 A HA 0.047 4.364 4.320 -0.004 0.000 0.209 237 A C 0.620 178.166 177.584 -0.063 0.000 1.161 237 A CA 1.146 53.091 52.037 -0.153 0.000 0.782 237 A CB -0.347 18.663 19.000 0.017 0.000 0.816 237 A HN 0.259 nan 8.150 nan 0.000 0.477 238 E N -0.970 119.247 120.200 0.029 0.000 2.298 238 E HA -0.136 4.211 4.350 -0.004 0.000 0.235 238 E C -0.222 176.513 176.600 0.225 0.000 1.167 238 E CA 0.685 57.154 56.400 0.115 0.000 0.708 238 E CB -1.381 28.355 29.700 0.059 0.000 1.236 238 E HN 0.569 nan 8.360 nan 0.000 0.386 239 K N -0.323 120.191 120.400 0.190 0.000 2.520 239 K HA 0.177 4.495 4.320 -0.004 0.000 0.206 239 K C 0.492 177.154 176.600 0.104 0.000 1.122 239 K CA -0.420 55.915 56.287 0.080 0.000 1.045 239 K CB 0.518 32.978 32.500 -0.067 0.000 0.932 239 K HN 0.107 nan 8.250 nan 0.000 0.571 240 L N 2.010 123.388 121.223 0.260 0.000 2.356 240 L HA 0.252 4.589 4.340 -0.004 0.000 0.282 240 L C 0.163 177.324 176.870 0.485 0.000 1.132 240 L CA 0.140 55.111 54.840 0.218 0.000 0.923 240 L CB -0.249 41.857 42.059 0.077 0.000 1.278 240 L HN -0.112 nan 8.230 nan 0.000 0.436 241 F N 2.749 122.813 119.950 0.190 0.000 2.619 241 F HA 0.262 4.786 4.527 -0.005 0.000 0.293 241 F C 1.107 177.126 175.800 0.365 0.000 1.119 241 F CA -0.034 58.118 58.000 0.254 0.000 1.445 241 F CB -0.490 38.618 39.000 0.181 0.000 1.119 241 F HN 0.560 nan 8.300 nan 0.000 0.573 242 H N -1.457 117.810 119.070 0.329 0.000 2.981 242 H HA 0.505 5.059 4.556 -0.004 0.000 0.327 242 H C -1.530 173.809 175.328 0.018 0.000 1.342 242 H CA -0.742 55.436 56.048 0.215 0.000 1.123 242 H CB 2.198 32.048 29.762 0.146 0.000 1.851 242 H HN -0.041 nan 8.280 nan 0.000 0.531 243 I N 2.083 122.496 120.570 -0.261 0.000 2.752 243 I HA 0.202 4.369 4.170 -0.004 0.000 0.295 243 I C -1.578 174.460 176.117 -0.131 0.000 1.219 243 I CA -0.568 60.626 61.300 -0.177 0.000 1.030 243 I CB 2.089 39.883 38.000 -0.344 0.000 1.259 243 I HN 0.441 nan 8.210 nan 0.000 0.423 244 D N 7.773 128.162 120.400 -0.019 0.000 2.502 244 D HA 0.562 5.199 4.640 -0.004 0.000 0.249 244 D C -1.027 175.149 176.300 -0.207 0.000 1.092 244 D CA 0.044 54.016 54.000 -0.046 0.000 0.839 244 D CB 2.315 43.145 40.800 0.049 0.000 1.264 244 D HN 0.299 nan 8.370 nan 0.000 0.511 245 L N 3.137 124.161 121.223 -0.331 0.000 2.341 245 L HA 0.551 4.889 4.340 -0.004 0.000 0.278 245 L C 0.076 176.909 176.870 -0.062 0.000 1.005 245 L CA -0.729 53.897 54.840 -0.356 0.000 0.818 245 L CB 1.170 42.730 42.059 -0.831 0.000 1.259 245 L HN 0.388 nan 8.230 nan 0.000 0.418 246 N N 1.544 120.293 118.700 0.080 0.000 3.449 246 N HA 0.641 5.378 4.740 -0.004 0.000 0.312 246 N C -0.960 174.629 175.510 0.131 0.000 1.557 246 N CA -0.592 52.539 53.050 0.134 0.000 0.864 246 N CB 1.181 39.696 38.487 0.046 0.000 1.799 246 N HN 0.498 nan 8.380 nan 0.000 0.554 247 G N -1.587 107.237 108.800 0.039 0.000 2.533 247 G HA2 0.583 4.540 3.960 -0.004 0.000 0.304 247 G HA3 0.583 4.540 3.960 -0.004 0.000 0.304 247 G C -1.727 173.145 174.900 -0.048 0.000 1.263 247 G CA -0.334 44.759 45.100 -0.012 0.000 0.964 247 G HN 0.665 nan 8.290 nan 0.000 0.479 248 Q N -0.246 119.515 119.800 -0.066 0.000 2.295 248 Q HA 0.429 4.766 4.340 -0.004 0.000 0.268 248 Q C -0.945 175.007 176.000 -0.079 0.000 1.010 248 Q CA -0.494 55.252 55.803 -0.094 0.000 0.856 248 Q CB 1.527 30.203 28.738 -0.104 0.000 1.349 248 Q HN 0.507 nan 8.270 nan 0.000 0.412 249 R N 2.605 123.049 120.500 -0.093 0.000 3.256 249 R HA 0.666 5.003 4.340 -0.004 0.000 0.263 249 R C -0.160 176.095 176.300 -0.075 0.000 1.388 249 R CA 0.182 56.240 56.100 -0.070 0.000 1.580 249 R CB 0.627 30.894 30.300 -0.054 0.000 1.255 249 R HN 0.936 nan 8.270 nan 0.000 0.640 250 G N 1.300 110.061 108.800 -0.066 0.000 2.655 250 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.680 250 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.680 250 G C -0.432 174.428 174.900 -0.067 0.000 1.302 250 G CA -1.103 43.964 45.100 -0.055 0.000 0.872 250 G HN 0.333 nan 8.290 nan 0.000 0.540 251 I N 2.024 122.567 120.570 -0.044 0.000 2.363 251 I HA 0.478 4.645 4.170 -0.004 0.000 0.292 251 I C 0.773 176.870 176.117 -0.033 0.000 1.075 251 I CA 0.375 61.654 61.300 -0.036 0.000 1.333 251 I CB 0.457 38.447 38.000 -0.018 0.000 1.415 251 I HN 0.902 nan 8.210 nan 0.000 0.502 252 K N 5.378 125.746 120.400 -0.053 0.000 2.889 252 K HA 0.226 4.543 4.320 -0.004 0.000 0.290 252 K C -0.894 175.677 176.600 -0.049 0.000 1.035 252 K CA -1.040 55.237 56.287 -0.016 0.000 0.776 252 K CB 0.489 32.965 32.500 -0.040 0.000 1.457 252 K HN 0.260 nan 8.250 nan 0.000 0.363 253 Y N 0.586 120.889 120.300 0.005 0.000 2.546 253 Y HA 0.138 4.685 4.550 -0.004 0.000 0.351 253 Y C 0.177 176.071 175.900 -0.009 0.000 1.266 253 Y CA -0.254 57.848 58.100 0.004 0.000 1.487 253 Y CB 0.004 38.481 38.460 0.029 0.000 1.365 253 Y HN 0.620 nan 8.280 nan 0.000 0.642 254 D N 1.944 122.320 120.400 -0.039 0.000 2.389 254 D HA -0.008 4.630 4.640 -0.004 0.000 0.263 254 D C 0.319 176.514 176.300 -0.175 0.000 1.255 254 D CA 0.370 54.307 54.000 -0.105 0.000 0.914 254 D CB 0.809 41.590 40.800 -0.031 0.000 1.116 254 D HN 0.738 nan 8.370 nan 0.000 0.502 255 Q N 2.143 121.753 119.800 -0.317 0.000 2.163 255 Q HA -0.029 4.309 4.340 -0.004 0.000 0.198 255 Q C -0.103 175.822 176.000 -0.124 0.000 0.954 255 Q CA 0.354 56.003 55.803 -0.257 0.000 0.851 255 Q CB 0.298 28.857 28.738 -0.297 0.000 0.928 255 Q HN 0.585 nan 8.270 nan 0.000 0.459 256 D N 0.888 121.215 120.400 -0.121 0.000 2.705 256 D HA -0.156 4.482 4.640 -0.004 0.000 0.240 256 D C -0.656 175.641 176.300 -0.006 0.000 1.137 256 D CA 0.663 54.607 54.000 -0.092 0.000 0.677 256 D CB -1.267 39.413 40.800 -0.200 0.000 1.049 256 D HN 0.219 nan 8.370 nan 0.000 0.427 257 L N -1.078 120.156 121.223 0.018 0.000 2.490 257 L HA 0.401 4.739 4.340 -0.004 0.000 0.245 257 L C 1.367 178.272 176.870 0.058 0.000 1.185 257 L CA -1.028 53.850 54.840 0.063 0.000 0.813 257 L CB 0.343 42.432 42.059 0.050 0.000 1.233 257 L HN -0.221 nan 8.230 nan 0.000 0.489 258 V N 0.625 120.470 119.914 -0.115 0.000 2.740 258 V HA -0.083 4.035 4.120 -0.004 0.000 0.303 258 V C 0.134 176.092 176.094 -0.227 0.000 1.054 258 V CA -0.051 62.007 62.300 -0.403 0.000 1.106 258 V CB 0.566 31.867 31.823 -0.870 0.000 0.957 258 V HN 0.371 nan 8.190 nan 0.000 0.486 259 F N 4.289 124.071 119.950 -0.279 0.000 2.602 259 F HA 0.445 4.970 4.527 -0.004 0.000 0.385 259 F C 1.233 176.992 175.800 -0.069 0.000 1.063 259 F CA 1.081 59.028 58.000 -0.087 0.000 1.233 259 F CB 0.159 39.222 39.000 0.105 0.000 1.067 259 F HN 0.777 nan 8.300 nan 0.000 0.564 260 G N 4.351 112.792 108.800 -0.599 0.000 2.213 260 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.236 260 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.236 260 G C 0.919 175.791 174.900 -0.045 0.000 0.991 260 G CA 0.283 45.150 45.100 -0.389 0.000 0.629 260 G HN 0.813 nan 8.290 nan 0.000 0.517 261 H N 0.540 119.505 119.070 -0.175 0.000 2.539 261 H HA 0.335 4.889 4.556 -0.004 0.000 0.269 261 H C 2.125 177.397 175.328 -0.094 0.000 0.980 261 H CA 0.178 56.162 56.048 -0.107 0.000 1.152 261 H CB 0.672 30.392 29.762 -0.070 0.000 1.407 261 H HN 0.480 nan 8.280 nan 0.000 0.564 262 G N 0.485 109.282 108.800 -0.006 0.000 3.387 262 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.195 262 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.195 262 G C -0.281 174.588 174.900 -0.051 0.000 1.853 262 G CA -0.236 44.844 45.100 -0.034 0.000 0.879 262 G HN 0.127 nan 8.290 nan 0.000 0.651 263 D N 0.710 121.078 120.400 -0.053 0.000 2.435 263 D HA 0.159 4.796 4.640 -0.004 0.000 0.230 263 D C 1.423 177.695 176.300 -0.046 0.000 1.215 263 D CA -0.497 53.481 54.000 -0.036 0.000 0.947 263 D CB 0.847 41.638 40.800 -0.015 0.000 1.048 263 D HN 0.023 nan 8.370 nan 0.000 0.512 264 L N 3.553 124.740 121.223 -0.060 0.000 2.017 264 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 264 L C 2.027 178.889 176.870 -0.014 0.000 1.073 264 L CA 1.872 56.665 54.840 -0.078 0.000 0.745 264 L CB -0.842 41.161 42.059 -0.093 0.000 0.894 264 L HN 0.356 nan 8.230 nan 0.000 0.432 265 T N -1.552 113.020 114.554 0.030 0.000 2.746 265 T HA -0.198 4.149 4.350 -0.004 0.000 0.267 265 T C 2.092 176.985 174.700 0.321 0.000 1.039 265 T CA 1.597 63.780 62.100 0.139 0.000 1.142 265 T CB -0.426 68.515 68.868 0.121 0.000 0.866 265 T HN 0.419 nan 8.240 nan 0.000 0.444 266 S N 0.695 116.531 115.700 0.227 0.000 2.368 266 S HA -0.071 4.397 4.470 -0.004 0.000 0.225 266 S C 2.390 177.143 174.600 0.254 0.000 1.030 266 S CA 1.252 59.600 58.200 0.247 0.000 0.999 266 S CB -0.532 62.760 63.200 0.154 0.000 0.844 266 S HN 0.535 nan 8.310 nan 0.000 0.459 267 A N 0.803 123.699 122.820 0.126 0.000 1.877 267 A HA -0.043 4.275 4.320 -0.004 0.000 0.216 267 A C 1.951 179.598 177.584 0.106 0.000 1.186 267 A CA 1.738 53.783 52.037 0.012 0.000 0.620 267 A CB -1.176 17.549 19.000 -0.458 0.000 0.822 267 A HN 0.656 nan 8.150 nan 0.000 0.443 268 F N -0.195 119.701 119.950 -0.090 0.000 2.065 268 F HA -0.209 4.316 4.527 -0.004 0.000 0.298 268 F C 1.856 177.540 175.800 -0.193 0.000 1.112 268 F CA 1.962 59.847 58.000 -0.193 0.000 1.212 268 F CB -0.549 38.251 39.000 -0.334 0.000 0.975 268 F HN 0.198 nan 8.300 nan 0.000 0.476 269 F N 0.071 119.969 119.950 -0.086 0.000 2.407 269 F HA -0.097 4.427 4.527 -0.004 0.000 0.299 269 F C 2.437 178.175 175.800 -0.104 0.000 1.097 269 F CA 1.456 59.355 58.000 -0.169 0.000 1.422 269 F CB -1.133 37.868 39.000 0.003 0.000 1.067 269 F HN -0.084 nan 8.300 nan 0.000 0.539 270 T N -0.399 114.253 114.554 0.163 0.000 2.701 270 T HA -0.133 4.215 4.350 -0.004 0.000 0.263 270 T C 2.272 176.998 174.700 0.042 0.000 1.040 270 T CA 1.539 63.740 62.100 0.168 0.000 1.147 270 T CB -0.514 68.603 68.868 0.415 0.000 0.865 270 T HN 0.003 nan 8.240 nan 0.000 0.426 271 V N 1.887 121.789 119.914 -0.019 0.000 2.343 271 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 271 V C 2.349 178.301 176.094 -0.237 0.000 1.051 271 V CA 2.126 64.299 62.300 -0.212 0.000 1.036 271 V CB -0.737 30.878 31.823 -0.346 0.000 0.654 271 V HN 0.562 nan 8.190 nan 0.000 0.451 272 D N 0.228 120.428 120.400 -0.334 0.000 2.104 272 D HA -0.228 4.409 4.640 -0.004 0.000 0.194 272 D C 1.993 178.191 176.300 -0.170 0.000 0.994 272 D CA 1.750 55.576 54.000 -0.290 0.000 0.830 272 D CB -0.197 40.355 40.800 -0.413 0.000 0.959 272 D HN 0.299 nan 8.370 nan 0.000 0.452 273 L N 0.243 121.376 121.223 -0.151 0.000 2.093 273 L HA -0.007 4.330 4.340 -0.004 0.000 0.208 273 L C 1.954 178.716 176.870 -0.180 0.000 1.085 273 L CA 1.544 56.242 54.840 -0.237 0.000 0.755 273 L CB -0.888 41.018 42.059 -0.256 0.000 0.904 273 L HN 0.268 nan 8.230 nan 0.000 0.435 274 L N -0.761 120.421 121.223 -0.068 0.000 2.044 274 L HA -0.073 4.265 4.340 -0.004 0.000 0.205 274 L C 2.679 179.583 176.870 0.056 0.000 1.075 274 L CA 0.886 55.759 54.840 0.056 0.000 0.747 274 L CB -0.703 41.457 42.059 0.168 0.000 0.903 274 L HN 0.229 nan 8.230 nan 0.000 0.435 275 E N 0.313 120.524 120.200 0.018 0.000 2.028 275 E HA -0.091 4.256 4.350 -0.004 0.000 0.190 275 E C 1.820 178.401 176.600 -0.031 0.000 0.984 275 E CA 1.044 57.449 56.400 0.009 0.000 0.800 275 E CB -0.256 29.445 29.700 0.001 0.000 0.758 275 E HN 0.479 nan 8.360 nan 0.000 0.448 276 N N -0.225 118.434 118.700 -0.069 0.000 2.388 276 N HA 0.078 4.816 4.740 -0.004 0.000 0.176 276 N C 1.206 176.662 175.510 -0.090 0.000 1.062 276 N CA 0.931 53.942 53.050 -0.066 0.000 0.895 276 N CB 1.060 39.507 38.487 -0.066 0.000 1.018 276 N HN 0.193 nan 8.380 nan 0.000 0.456 277 G N 0.992 109.682 108.800 -0.182 0.000 2.512 277 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.240 277 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.240 277 G C -0.940 173.703 174.900 -0.428 0.000 1.246 277 G CA -0.477 44.436 45.100 -0.312 0.000 0.919 277 G HN 0.122 nan 8.290 nan 0.000 0.577 278 F N 1.856 121.840 119.950 0.056 0.000 2.421 278 F HA 0.554 5.078 4.527 -0.004 0.000 0.337 278 F C -0.702 175.138 175.800 0.067 0.000 1.105 278 F CA -1.504 56.528 58.000 0.054 0.000 1.049 278 F CB 1.725 40.761 39.000 0.059 0.000 1.139 278 F HN 0.167 nan 8.300 nan 0.000 0.479 279 P HA -0.183 nan 4.420 nan 0.000 0.217 279 P C 0.635 178.129 177.300 0.324 0.000 1.148 279 P CA 1.488 64.721 63.100 0.222 0.000 0.834 279 P CB 0.247 31.995 31.700 0.080 0.000 0.783 280 N N -1.465 117.405 118.700 0.283 0.000 2.236 280 N HA 0.186 4.923 4.740 -0.004 0.000 0.196 280 N C 0.774 176.391 175.510 0.178 0.000 1.114 280 N CA 0.870 54.068 53.050 0.247 0.000 0.859 280 N CB 0.644 39.253 38.487 0.204 0.000 0.982 280 N HN 0.120 nan 8.380 nan 0.000 0.493 281 G N -0.396 108.525 108.800 0.202 0.000 2.712 281 G HA2 0.240 4.198 3.960 -0.004 0.000 0.686 281 G HA3 0.240 4.198 3.960 -0.004 0.000 0.686 281 G C -0.100 174.919 174.900 0.198 0.000 1.321 281 G CA -0.505 44.701 45.100 0.176 0.000 0.813 281 G HN 0.599 nan 8.290 nan 0.000 0.599 282 G N 0.753 109.678 108.800 0.208 0.000 2.398 282 G HA2 0.745 4.703 3.960 -0.004 0.000 0.251 282 G HA3 0.745 4.703 3.960 -0.004 0.000 0.251 282 G C -2.944 172.104 174.900 0.247 0.000 1.277 282 G CA 0.419 45.642 45.100 0.205 0.000 0.927 282 G HN 1.275 nan 8.290 nan 0.000 0.477 283 P HA 0.480 nan 4.420 nan 0.000 0.272 283 P C -0.816 176.650 177.300 0.277 0.000 1.230 283 P CA -0.080 63.174 63.100 0.256 0.000 0.788 283 P CB 0.678 32.520 31.700 0.235 0.000 0.949 284 K N 0.645 121.148 120.400 0.172 0.000 2.477 284 K HA 0.318 4.635 4.320 -0.004 0.000 0.255 284 K C -1.413 175.274 176.600 0.145 0.000 0.952 284 K CA -0.690 55.665 56.287 0.113 0.000 0.826 284 K CB 2.296 34.828 32.500 0.054 0.000 1.331 284 K HN 0.456 nan 8.250 nan 0.000 0.437 285 Y N 1.266 121.577 120.300 0.017 0.000 2.369 285 Y HA 0.173 4.720 4.550 -0.004 0.000 0.337 285 Y C 0.367 176.267 175.900 0.000 0.000 0.961 285 Y CA -0.336 57.776 58.100 0.020 0.000 1.186 285 Y CB 0.945 39.413 38.460 0.014 0.000 1.139 285 Y HN 0.606 nan 8.280 nan 0.000 0.494 286 T N 1.944 116.152 114.554 -0.576 0.000 3.293 286 T HA 0.485 4.833 4.350 -0.004 0.000 0.276 286 T C 0.615 174.954 174.700 -0.602 0.000 1.003 286 T CA -0.025 61.787 62.100 -0.480 0.000 0.916 286 T CB -0.438 68.298 68.868 -0.220 0.000 1.134 286 T HN 0.742 nan 8.240 nan 0.000 0.530 287 G N 2.247 110.328 108.800 -1.198 0.000 2.531 287 G HA2 0.664 4.621 3.960 -0.004 0.000 0.281 287 G HA3 0.664 4.621 3.960 -0.004 0.000 0.281 287 G C -2.641 172.047 174.900 -0.354 0.000 1.382 287 G CA -1.726 42.988 45.100 -0.642 0.000 1.045 287 G HN 0.290 nan 8.290 nan 0.000 0.533 288 P HA 0.362 nan 4.420 nan 0.000 0.277 288 P C -1.050 176.212 177.300 -0.064 0.000 1.240 288 P CA -0.482 62.573 63.100 -0.075 0.000 0.798 288 P CB 1.166 32.860 31.700 -0.010 0.000 0.979 289 R N 1.153 121.571 120.500 -0.137 0.000 2.278 289 R HA 0.301 4.638 4.340 -0.004 0.000 0.322 289 R C 0.214 176.203 176.300 -0.518 0.000 1.058 289 R CA -0.267 55.634 56.100 -0.333 0.000 0.991 289 R CB -0.437 29.622 30.300 -0.403 0.000 1.140 289 R HN 0.529 nan 8.270 nan 0.000 0.518 290 H N 3.496 122.177 119.070 -0.648 0.000 2.489 290 H HA 0.261 4.815 4.556 -0.004 0.000 0.322 290 H C -0.856 174.017 175.328 -0.758 0.000 1.091 290 H CA -0.584 55.139 56.048 -0.541 0.000 1.291 290 H CB 0.669 30.301 29.762 -0.218 0.000 1.436 290 H HN 0.308 nan 8.280 nan 0.000 0.480 291 F N 3.593 123.004 119.950 -0.899 0.000 2.361 291 F HA 0.111 4.635 4.527 -0.004 0.000 0.364 291 F C 0.363 175.785 175.800 -0.629 0.000 1.120 291 F CA -0.743 56.807 58.000 -0.749 0.000 1.102 291 F CB 0.996 39.415 39.000 -0.968 0.000 1.183 291 F HN 0.501 nan 8.300 nan 0.000 0.476 292 D N 4.732 125.027 120.400 -0.175 0.000 2.462 292 D HA 0.212 4.850 4.640 -0.004 0.000 0.249 292 D C -1.143 175.212 176.300 0.091 0.000 1.117 292 D CA -0.175 53.816 54.000 -0.015 0.000 0.900 292 D CB 0.189 41.094 40.800 0.175 0.000 1.039 292 D HN 0.365 nan 8.370 nan 0.000 0.516 293 Y N -0.031 120.205 120.300 -0.107 0.000 2.715 293 Y HA 0.697 5.244 4.550 -0.004 0.000 0.331 293 Y C -1.561 174.266 175.900 -0.123 0.000 1.197 293 Y CA -1.262 56.774 58.100 -0.107 0.000 1.079 293 Y CB 1.193 39.605 38.460 -0.080 0.000 1.298 293 Y HN -0.088 nan 8.280 nan 0.000 0.477 294 K N 1.784 121.805 120.400 -0.631 0.000 2.507 294 K HA 0.426 4.744 4.320 -0.004 0.000 0.251 294 K C -3.110 173.297 176.600 -0.322 0.000 0.943 294 K CA -1.996 53.895 56.287 -0.659 0.000 0.794 294 K CB 2.365 34.359 32.500 -0.843 0.000 1.188 294 K HN 0.370 nan 8.250 nan 0.000 0.428 295 P HA 0.062 nan 4.420 nan 0.000 0.270 295 P C -0.826 176.598 177.300 0.206 0.000 1.242 295 P CA -0.162 62.961 63.100 0.038 0.000 0.768 295 P CB 0.706 32.363 31.700 -0.072 0.000 0.820 296 S N 3.299 119.111 115.700 0.185 0.000 2.642 296 S HA -0.114 4.353 4.470 -0.004 0.000 0.308 296 S C 1.670 176.369 174.600 0.165 0.000 1.255 296 S CA -0.110 58.223 58.200 0.221 0.000 1.057 296 S CB 0.194 63.479 63.200 0.142 0.000 0.785 296 S HN 0.544 nan 8.310 nan 0.000 0.500 297 R N 1.825 122.440 120.500 0.191 0.000 2.241 297 R HA -0.113 4.224 4.340 -0.004 0.000 0.224 297 R C 1.604 177.877 176.300 -0.045 0.000 1.101 297 R CA 1.744 57.828 56.100 -0.026 0.000 0.995 297 R CB -1.034 29.229 30.300 -0.062 0.000 0.870 297 R HN 0.741 nan 8.270 nan 0.000 0.463 298 T N -2.530 112.027 114.554 0.005 0.000 2.995 298 T HA -0.009 4.339 4.350 -0.004 0.000 0.269 298 T C -0.016 174.671 174.700 -0.021 0.000 1.091 298 T CA 0.461 62.559 62.100 -0.004 0.000 1.128 298 T CB -0.069 68.811 68.868 0.020 0.000 0.891 298 T HN 0.153 nan 8.240 nan 0.000 0.492 299 D N 0.914 121.294 120.400 -0.034 0.000 2.181 299 D HA 0.617 5.254 4.640 -0.004 0.000 0.248 299 D C 0.628 176.862 176.300 -0.110 0.000 1.020 299 D CA -0.270 53.701 54.000 -0.049 0.000 0.891 299 D CB 1.370 42.153 40.800 -0.029 0.000 1.187 299 D HN 0.308 nan 8.370 nan 0.000 0.443 300 G N -0.090 108.663 108.800 -0.079 0.000 2.535 300 G HA2 0.025 3.982 3.960 -0.004 0.000 0.282 300 G HA3 0.025 3.982 3.960 -0.004 0.000 0.282 300 G C 0.309 175.123 174.900 -0.144 0.000 1.350 300 G CA -0.137 44.911 45.100 -0.086 0.000 1.039 300 G HN 0.484 nan 8.290 nan 0.000 0.509 301 Y N -0.323 119.957 120.300 -0.032 0.000 2.315 301 Y HA -0.125 4.423 4.550 -0.004 0.000 0.288 301 Y C 2.711 178.606 175.900 -0.009 0.000 1.154 301 Y CA 1.858 59.924 58.100 -0.056 0.000 1.229 301 Y CB 0.125 38.616 38.460 0.053 0.000 0.980 301 Y HN 0.365 nan 8.280 nan 0.000 0.540 302 D N -1.070 119.447 120.400 0.195 0.000 2.117 302 D HA -0.150 4.487 4.640 -0.004 0.000 0.197 302 D C 2.411 178.777 176.300 0.110 0.000 0.987 302 D CA 1.467 55.583 54.000 0.193 0.000 0.829 302 D CB -0.784 40.102 40.800 0.144 0.000 0.961 302 D HN 0.425 nan 8.370 nan 0.000 0.460 303 G N 0.723 109.538 108.800 0.024 0.000 2.418 303 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.217 303 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.217 303 G C 1.878 176.734 174.900 -0.074 0.000 1.158 303 G CA 0.852 45.946 45.100 -0.010 0.000 0.771 303 G HN 0.228 nan 8.290 nan 0.000 0.545 304 V N 0.025 119.796 119.914 -0.239 0.000 2.233 304 V HA -0.232 3.886 4.120 -0.004 0.000 0.247 304 V C 2.486 178.359 176.094 -0.368 0.000 1.050 304 V CA 2.096 64.132 62.300 -0.440 0.000 1.010 304 V CB -0.892 30.441 31.823 -0.816 0.000 0.637 304 V HN 0.645 nan 8.190 nan 0.000 0.444 305 W N -0.046 121.305 121.300 0.086 0.000 2.388 305 W HA -0.108 4.549 4.660 -0.004 0.000 0.294 305 W C 2.333 178.860 176.519 0.013 0.000 1.212 305 W CA 0.668 58.036 57.345 0.038 0.000 1.271 305 W CB -0.520 28.968 29.460 0.047 0.000 1.126 305 W HN 0.229 nan 8.180 nan 0.000 0.535 306 D N 0.212 120.714 120.400 0.170 0.000 2.097 306 D HA -0.204 4.433 4.640 -0.004 0.000 0.195 306 D C 2.359 178.689 176.300 0.049 0.000 0.989 306 D CA 2.235 56.295 54.000 0.100 0.000 0.827 306 D CB -0.856 39.991 40.800 0.079 0.000 0.966 306 D HN 0.143 nan 8.370 nan 0.000 0.456 307 S N 0.682 116.408 115.700 0.044 0.000 2.356 307 S HA -0.124 4.344 4.470 -0.004 0.000 0.223 307 S C 2.219 176.780 174.600 -0.063 0.000 1.032 307 S CA 1.623 59.838 58.200 0.025 0.000 1.005 307 S CB -0.425 62.887 63.200 0.186 0.000 0.867 307 S HN 0.214 nan 8.310 nan 0.000 0.449 308 A N 2.002 124.844 122.820 0.035 0.000 1.908 308 A HA -0.078 4.239 4.320 -0.004 0.000 0.218 308 A C 2.266 179.809 177.584 -0.068 0.000 1.181 308 A CA 1.859 53.881 52.037 -0.026 0.000 0.627 308 A CB -0.728 18.206 19.000 -0.109 0.000 0.818 308 A HN 0.616 nan 8.150 nan 0.000 0.445 309 K N -0.269 120.114 120.400 -0.029 0.000 2.002 309 K HA -0.007 4.310 4.320 -0.004 0.000 0.209 309 K C 2.326 178.871 176.600 -0.093 0.000 1.048 309 K CA 1.236 57.508 56.287 -0.024 0.000 0.930 309 K CB -0.425 32.090 32.500 0.025 0.000 0.714 309 K HN 0.425 nan 8.250 nan 0.000 0.438 310 A N 2.010 124.763 122.820 -0.112 0.000 1.903 310 A HA -0.298 4.020 4.320 -0.004 0.000 0.219 310 A C 1.864 179.274 177.584 -0.291 0.000 1.191 310 A CA 2.078 54.025 52.037 -0.150 0.000 0.638 310 A CB -0.823 18.100 19.000 -0.129 0.000 0.823 310 A HN 0.321 nan 8.150 nan 0.000 0.451 311 N N -0.423 117.967 118.700 -0.517 0.000 2.018 311 N HA -0.205 4.532 4.740 -0.004 0.000 0.196 311 N C 1.887 176.864 175.510 -0.890 0.000 1.043 311 N CA 2.125 54.623 53.050 -0.919 0.000 0.856 311 N CB -0.387 37.136 38.487 -1.607 0.000 1.042 311 N HN 0.588 nan 8.380 nan 0.000 0.423 312 M N 0.591 119.746 119.600 -0.742 0.000 2.132 312 M HA -0.072 4.406 4.480 -0.004 0.000 0.263 312 M C 2.342 178.517 176.300 -0.207 0.000 1.065 312 M CA 1.015 55.920 55.300 -0.658 0.000 1.122 312 M CB -0.187 32.171 32.600 -0.403 0.000 1.365 312 M HN 0.021 nan 8.290 nan 0.000 0.411 313 S N 0.467 116.106 115.700 -0.102 0.000 2.353 313 S HA -0.135 4.332 4.470 -0.004 0.000 0.222 313 S C 1.930 176.557 174.600 0.046 0.000 1.035 313 S CA 1.283 59.486 58.200 0.006 0.000 1.025 313 S CB -0.227 62.973 63.200 0.001 0.000 0.902 313 S HN 0.363 nan 8.310 nan 0.000 0.440 314 M N 0.172 119.781 119.600 0.014 0.000 2.082 314 M HA -0.131 4.346 4.480 -0.004 0.000 0.258 314 M C 2.027 178.434 176.300 0.179 0.000 1.069 314 M CA 1.616 56.950 55.300 0.058 0.000 1.102 314 M CB -1.405 31.198 32.600 0.005 0.000 1.336 314 M HN 0.386 nan 8.290 nan 0.000 0.404 315 Y N 0.830 121.228 120.300 0.164 0.000 2.165 315 Y HA -0.196 4.352 4.550 -0.004 0.000 0.286 315 Y C 2.204 178.258 175.900 0.257 0.000 1.155 315 Y CA 1.659 59.948 58.100 0.316 0.000 1.164 315 Y CB -0.344 38.318 38.460 0.336 0.000 0.978 315 Y HN 0.129 nan 8.280 nan 0.000 0.513 316 L N -1.050 120.420 121.223 0.413 0.000 2.109 316 L HA -0.205 4.132 4.340 -0.004 0.000 0.207 316 L C 2.334 179.315 176.870 0.185 0.000 1.086 316 L CA 0.836 55.869 54.840 0.321 0.000 0.760 316 L CB -0.558 41.680 42.059 0.298 0.000 0.910 316 L HN 0.245 nan 8.230 nan 0.000 0.437 317 L N -0.487 120.820 121.223 0.139 0.000 1.994 317 L HA -0.229 4.109 4.340 -0.004 0.000 0.208 317 L C 2.537 179.464 176.870 0.094 0.000 1.071 317 L CA 1.281 56.177 54.840 0.093 0.000 0.745 317 L CB -0.553 41.542 42.059 0.060 0.000 0.892 317 L HN 0.247 nan 8.230 nan 0.000 0.431 318 L N -0.092 121.185 121.223 0.089 0.000 2.042 318 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 318 L C 2.756 179.663 176.870 0.061 0.000 1.076 318 L CA 1.395 56.295 54.840 0.100 0.000 0.749 318 L CB -0.555 41.531 42.059 0.045 0.000 0.893 318 L HN 0.279 nan 8.230 nan 0.000 0.432 319 K N 0.545 120.956 120.400 0.018 0.000 2.063 319 K HA -0.233 4.085 4.320 -0.004 0.000 0.208 319 K C 1.994 178.634 176.600 0.067 0.000 1.048 319 K CA 2.017 58.316 56.287 0.021 0.000 0.928 319 K CB 0.017 32.588 32.500 0.118 0.000 0.713 319 K HN 0.531 nan 8.250 nan 0.000 0.442 320 E N 0.122 120.381 120.200 0.098 0.000 2.047 320 E HA -0.196 4.152 4.350 -0.004 0.000 0.191 320 E C 2.152 178.828 176.600 0.127 0.000 0.987 320 E CA 0.786 57.245 56.400 0.099 0.000 0.799 320 E CB -0.293 29.463 29.700 0.093 0.000 0.752 320 E HN 0.217 nan 8.360 nan 0.000 0.449 321 R N 0.970 121.566 120.500 0.160 0.000 2.091 321 R HA -0.118 4.220 4.340 -0.004 0.000 0.238 321 R C 2.506 179.018 176.300 0.353 0.000 1.136 321 R CA 1.605 57.849 56.100 0.240 0.000 0.959 321 R CB -0.508 29.905 30.300 0.189 0.000 0.856 321 R HN 0.289 nan 8.270 nan 0.000 0.437 322 A N 0.806 123.794 122.820 0.281 0.000 1.930 322 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 322 A C 2.130 179.768 177.584 0.089 0.000 1.175 322 A CA 1.033 53.115 52.037 0.075 0.000 0.627 322 A CB -0.388 18.416 19.000 -0.327 0.000 0.815 322 A HN 0.164 nan 8.150 nan 0.000 0.443 323 L N -0.839 120.420 121.223 0.060 0.000 2.027 323 L HA -0.126 4.211 4.340 -0.004 0.000 0.206 323 L C 3.078 179.966 176.870 0.029 0.000 1.074 323 L CA 1.028 55.886 54.840 0.030 0.000 0.745 323 L CB -0.640 41.438 42.059 0.031 0.000 0.898 323 L HN 0.390 nan 8.230 nan 0.000 0.433 324 A N 0.099 122.962 122.820 0.072 0.000 1.933 324 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 324 A C 2.197 179.698 177.584 -0.138 0.000 1.175 324 A CA 1.586 53.654 52.037 0.052 0.000 0.628 324 A CB -0.841 18.261 19.000 0.170 0.000 0.814 324 A HN 0.420 nan 8.150 nan 0.000 0.444 325 F N 0.850 120.530 119.950 -0.450 0.000 2.095 325 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 325 F C 2.266 177.888 175.800 -0.297 0.000 1.104 325 F CA 1.949 59.525 58.000 -0.707 0.000 1.232 325 F CB -0.208 38.674 39.000 -0.197 0.000 0.987 325 F HN 0.071 nan 8.300 nan 0.000 0.475 326 R N 0.575 120.852 120.500 -0.372 0.000 2.115 326 R HA 0.099 4.437 4.340 -0.004 0.000 0.226 326 R C 2.365 178.542 176.300 -0.205 0.000 1.100 326 R CA 1.074 56.943 56.100 -0.385 0.000 0.980 326 R CB -1.544 28.622 30.300 -0.222 0.000 0.875 326 R HN 0.428 nan 8.270 nan 0.000 0.445 327 A N 1.297 124.041 122.820 -0.125 0.000 1.968 327 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 327 A C 0.759 178.320 177.584 -0.039 0.000 1.169 327 A CA 0.360 52.364 52.037 -0.056 0.000 0.638 327 A CB -0.368 18.621 19.000 -0.018 0.000 0.812 327 A HN 0.165 nan 8.150 nan 0.000 0.446 328 D N 0.073 120.440 120.400 -0.055 0.000 2.472 328 D HA 0.082 4.719 4.640 -0.004 0.000 0.248 328 D C -1.623 174.695 176.300 0.029 0.000 1.174 328 D CA -1.610 52.409 54.000 0.031 0.000 0.883 328 D CB 0.989 41.869 40.800 0.133 0.000 1.149 328 D HN 0.081 nan 8.370 nan 0.000 0.488 329 P HA -0.080 nan 4.420 nan 0.000 0.219 329 P C 1.043 178.383 177.300 0.066 0.000 1.150 329 P CA 0.790 63.918 63.100 0.047 0.000 0.814 329 P CB 0.329 32.053 31.700 0.039 0.000 0.787 330 E N -0.363 119.891 120.200 0.090 0.000 2.051 330 E HA -0.105 4.242 4.350 -0.004 0.000 0.192 330 E C 1.984 178.653 176.600 0.115 0.000 0.991 330 E CA 1.140 57.602 56.400 0.103 0.000 0.799 330 E CB -0.515 29.259 29.700 0.122 0.000 0.748 330 E HN 0.045 nan 8.360 nan 0.000 0.449 331 V N 1.573 121.560 119.914 0.121 0.000 2.295 331 V HA -0.296 3.822 4.120 -0.004 0.000 0.246 331 V C 2.314 178.436 176.094 0.047 0.000 1.049 331 V CA 1.875 64.226 62.300 0.085 0.000 1.024 331 V CB -0.550 31.258 31.823 -0.025 0.000 0.648 331 V HN 0.275 nan 8.190 nan 0.000 0.447 332 Q N 0.219 120.047 119.800 0.046 0.000 2.096 332 Q HA -0.292 4.046 4.340 -0.004 0.000 0.204 332 Q C 2.268 178.379 176.000 0.186 0.000 0.982 332 Q CA 2.092 57.974 55.803 0.131 0.000 0.850 332 Q CB -0.278 28.518 28.738 0.097 0.000 0.901 332 Q HN 0.902 nan 8.270 nan 0.000 0.422 333 E N 0.827 121.102 120.200 0.126 0.000 2.107 333 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 333 E C 1.961 178.629 176.600 0.114 0.000 0.982 333 E CA 1.010 57.480 56.400 0.117 0.000 0.809 333 E CB -0.225 29.522 29.700 0.078 0.000 0.756 333 E HN 0.271 nan 8.360 nan 0.000 0.459 334 A N 1.416 124.300 122.820 0.108 0.000 1.908 334 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 334 A C 2.338 179.982 177.584 0.100 0.000 1.181 334 A CA 1.946 54.046 52.037 0.105 0.000 0.627 334 A CB -0.664 18.416 19.000 0.134 0.000 0.818 334 A HN 0.367 nan 8.150 nan 0.000 0.445 335 M N -0.962 118.693 119.600 0.091 0.000 2.149 335 M HA -0.181 4.296 4.480 -0.004 0.000 0.261 335 M C 2.295 178.587 176.300 -0.013 0.000 1.064 335 M CA 1.872 57.165 55.300 -0.012 0.000 1.102 335 M CB -0.319 32.193 32.600 -0.148 0.000 1.369 335 M HN 0.382 nan 8.290 nan 0.000 0.408 336 K N -0.161 120.352 120.400 0.188 0.000 2.001 336 K HA -0.122 4.195 4.320 -0.004 0.000 0.208 336 K C 1.898 178.577 176.600 0.131 0.000 1.048 336 K CA 1.865 58.316 56.287 0.274 0.000 0.932 336 K CB -0.121 32.535 32.500 0.261 0.000 0.715 336 K HN 0.289 nan 8.250 nan 0.000 0.437 337 T N 0.727 115.328 114.554 0.078 0.000 2.652 337 T HA -0.111 4.236 4.350 -0.004 0.000 0.267 337 T C 1.908 176.596 174.700 -0.019 0.000 1.039 337 T CA 1.833 63.943 62.100 0.017 0.000 1.153 337 T CB -0.276 68.592 68.868 0.000 0.000 0.863 337 T HN 0.196 nan 8.240 nan 0.000 0.428 338 S N 0.208 115.906 115.700 -0.003 0.000 2.500 338 S HA 0.196 4.663 4.470 -0.004 0.000 0.239 338 S C 1.778 176.456 174.600 0.129 0.000 0.989 338 S CA 0.759 58.945 58.200 -0.024 0.000 0.951 338 S CB -0.492 62.748 63.200 0.067 0.000 0.759 338 S HN 0.856 nan 8.310 nan 0.000 0.523 339 G N 0.506 109.377 108.800 0.118 0.000 2.137 339 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.237 339 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.237 339 G C 0.710 175.665 174.900 0.092 0.000 1.002 339 G CA 0.245 45.435 45.100 0.151 0.000 0.702 339 G HN 0.375 nan 8.290 nan 0.000 0.515 340 V N -0.319 119.570 119.914 -0.043 0.000 2.287 340 V HA -0.180 3.937 4.120 -0.004 0.000 0.248 340 V C 2.489 178.419 176.094 -0.273 0.000 1.053 340 V CA 2.756 64.918 62.300 -0.230 0.000 1.027 340 V CB -0.683 30.922 31.823 -0.364 0.000 0.646 340 V HN 0.414 nan 8.190 nan 0.000 0.447 341 F N 0.135 120.133 119.950 0.081 0.000 2.259 341 F HA -0.026 4.499 4.527 -0.005 0.000 0.298 341 F C 2.423 178.257 175.800 0.057 0.000 1.088 341 F CA 1.214 59.249 58.000 0.059 0.000 1.358 341 F CB -0.690 38.338 39.000 0.047 0.000 1.040 341 F HN 0.155 nan 8.300 nan 0.000 0.505 342 E N 0.388 120.710 120.200 0.202 0.000 2.160 342 E HA -0.230 4.117 4.350 -0.004 0.000 0.195 342 E C 2.147 178.810 176.600 0.105 0.000 0.991 342 E CA 0.702 57.189 56.400 0.144 0.000 0.810 342 E CB -0.232 29.550 29.700 0.138 0.000 0.742 342 E HN 0.284 nan 8.360 nan 0.000 0.466 343 L N -0.008 121.264 121.223 0.082 0.000 2.191 343 L HA -0.031 4.306 4.340 -0.004 0.000 0.212 343 L C 2.063 178.954 176.870 0.035 0.000 1.103 343 L CA 1.871 56.736 54.840 0.041 0.000 0.769 343 L CB -0.585 41.478 42.059 0.005 0.000 0.908 343 L HN 0.149 nan 8.230 nan 0.000 0.438 344 G N -1.206 107.633 108.800 0.066 0.000 2.443 344 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.219 344 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.219 344 G C 0.572 175.510 174.900 0.063 0.000 1.131 344 G CA 0.046 45.191 45.100 0.074 0.000 0.775 344 G HN 0.475 nan 8.290 nan 0.000 0.547 345 E N 1.219 121.458 120.200 0.065 0.000 2.338 345 E HA 0.340 4.687 4.350 -0.004 0.000 0.272 345 E C 0.516 177.137 176.600 0.036 0.000 1.029 345 E CA -0.252 56.178 56.400 0.052 0.000 0.872 345 E CB 0.806 30.540 29.700 0.057 0.000 1.015 345 E HN 0.233 nan 8.360 nan 0.000 0.417 346 T N 0.179 114.750 114.554 0.029 0.000 2.900 346 T HA 0.007 4.354 4.350 -0.004 0.000 0.307 346 T C 1.093 175.802 174.700 0.015 0.000 1.065 346 T CA -0.444 61.667 62.100 0.019 0.000 1.105 346 T CB 1.146 70.025 68.868 0.017 0.000 0.979 346 T HN 0.331 nan 8.240 nan 0.000 0.544 347 T N 1.634 116.191 114.554 0.006 0.000 2.812 347 T HA 0.122 4.470 4.350 -0.004 0.000 0.264 347 T C 0.811 175.509 174.700 -0.004 0.000 1.042 347 T CA 0.775 62.873 62.100 -0.002 0.000 1.140 347 T CB -0.339 68.520 68.868 -0.016 0.000 0.870 347 T HN 0.444 nan 8.240 nan 0.000 0.445 348 L N 1.913 123.134 121.223 -0.003 0.000 2.379 348 L HA 0.363 4.700 4.340 -0.004 0.000 0.269 348 L C 0.386 177.259 176.870 0.005 0.000 1.084 348 L CA -1.010 53.828 54.840 -0.003 0.000 0.802 348 L CB 0.525 42.580 42.059 -0.007 0.000 1.175 348 L HN 0.079 nan 8.230 nan 0.000 0.448 349 N N 0.905 119.609 118.700 0.006 0.000 2.467 349 N HA 0.253 4.990 4.740 -0.004 0.000 0.262 349 N C -0.142 175.372 175.510 0.007 0.000 1.234 349 N CA -0.352 52.704 53.050 0.010 0.000 0.952 349 N CB 1.110 39.604 38.487 0.012 0.000 1.158 349 N HN 0.704 nan 8.380 nan 0.000 0.463 350 A N 0.275 123.101 122.820 0.009 0.000 2.567 350 A HA 0.371 4.689 4.320 -0.004 0.000 0.240 350 A C 1.419 179.007 177.584 0.005 0.000 1.053 350 A CA 0.708 52.749 52.037 0.007 0.000 0.755 350 A CB -0.839 18.165 19.000 0.007 0.000 0.978 350 A HN 0.939 nan 8.150 nan 0.000 0.507 351 G N 1.290 110.092 108.800 0.003 0.000 2.212 351 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.266 351 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.266 351 G C 0.285 175.186 174.900 0.001 0.000 0.978 351 G CA 0.727 45.828 45.100 0.002 0.000 0.632 351 G HN 1.064 nan 8.290 nan 0.000 0.537 352 E N 1.179 121.380 120.200 0.001 0.000 2.373 352 E HA 0.493 4.840 4.350 -0.004 0.000 0.267 352 E C 0.850 177.447 176.600 -0.005 0.000 1.032 352 E CA 0.340 56.740 56.400 -0.000 0.000 0.889 352 E CB 0.443 30.143 29.700 -0.000 0.000 0.984 352 E HN 0.532 nan 8.360 nan 0.000 0.425 353 S N 2.477 118.173 115.700 -0.006 0.000 2.664 353 S HA 0.557 5.024 4.470 -0.004 0.000 0.304 353 S C 0.891 175.481 174.600 -0.017 0.000 1.099 353 S CA -0.235 57.959 58.200 -0.010 0.000 1.003 353 S CB 1.724 64.919 63.200 -0.009 0.000 1.092 353 S HN 0.597 nan 8.310 nan 0.000 0.525 354 A N 1.859 124.666 122.820 -0.022 0.000 1.873 354 A HA 0.070 4.388 4.320 -0.004 0.000 0.218 354 A C 2.427 179.991 177.584 -0.034 0.000 1.193 354 A CA 2.334 54.350 52.037 -0.034 0.000 0.629 354 A CB -1.848 17.130 19.000 -0.036 0.000 0.826 354 A HN 1.514 nan 8.150 nan 0.000 0.447 355 A N 0.102 122.907 122.820 -0.024 0.000 1.892 355 A HA -0.259 4.059 4.320 -0.004 0.000 0.218 355 A C 1.759 179.336 177.584 -0.011 0.000 1.188 355 A CA 2.131 54.157 52.037 -0.018 0.000 0.631 355 A CB -0.866 18.127 19.000 -0.011 0.000 0.822 355 A HN 0.523 nan 8.150 nan 0.000 0.447 356 D N -0.315 120.080 120.400 -0.007 0.000 2.126 356 D HA -0.207 4.430 4.640 -0.004 0.000 0.190 356 D C 1.864 178.164 176.300 0.001 0.000 1.001 356 D CA 1.752 55.752 54.000 0.000 0.000 0.841 356 D CB -0.699 40.102 40.800 0.001 0.000 0.949 356 D HN 0.447 nan 8.370 nan 0.000 0.446 357 L N -0.010 121.206 121.223 -0.011 0.000 2.083 357 L HA -0.110 4.228 4.340 -0.004 0.000 0.209 357 L C 2.278 179.136 176.870 -0.019 0.000 1.083 357 L CA 1.357 56.188 54.840 -0.015 0.000 0.752 357 L CB -0.321 41.717 42.059 -0.035 0.000 0.899 357 L HN -0.029 nan 8.230 nan 0.000 0.433 358 M N -0.284 119.292 119.600 -0.041 0.000 2.080 358 M HA -0.259 4.219 4.480 -0.004 0.000 0.260 358 M C 2.067 178.384 176.300 0.029 0.000 1.068 358 M CA 2.378 57.642 55.300 -0.061 0.000 1.109 358 M CB -0.925 31.635 32.600 -0.068 0.000 1.342 358 M HN 0.549 nan 8.290 nan 0.000 0.405 359 N N 0.344 119.067 118.700 0.038 0.000 2.467 359 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 359 N C -0.118 175.430 175.510 0.063 0.000 1.106 359 N CA 0.121 53.204 53.050 0.055 0.000 0.892 359 N CB 0.169 38.674 38.487 0.030 0.000 0.969 359 N HN 0.158 nan 8.380 nan 0.000 0.454 360 D N 0.449 120.887 120.400 0.064 0.000 2.336 360 D HA 0.061 4.698 4.640 -0.004 0.000 0.249 360 D C 0.777 177.138 176.300 0.102 0.000 1.213 360 D CA 0.012 54.052 54.000 0.067 0.000 0.870 360 D CB 1.464 42.296 40.800 0.052 0.000 1.076 360 D HN -0.097 nan 8.370 nan 0.000 0.483 361 S N 2.936 118.690 115.700 0.090 0.000 2.399 361 S HA -0.161 4.306 4.470 -0.004 0.000 0.231 361 S C 1.845 176.510 174.600 0.108 0.000 1.022 361 S CA 1.269 59.525 58.200 0.093 0.000 0.983 361 S CB -0.176 63.060 63.200 0.060 0.000 0.803 361 S HN 0.653 nan 8.310 nan 0.000 0.480 362 A N -0.242 122.644 122.820 0.110 0.000 2.119 362 A HA 0.139 4.456 4.320 -0.004 0.000 0.217 362 A C 2.151 179.862 177.584 0.211 0.000 1.153 362 A CA 1.328 53.451 52.037 0.143 0.000 0.692 362 A CB -0.323 18.742 19.000 0.108 0.000 0.799 362 A HN 0.478 nan 8.150 nan 0.000 0.458 363 S N -2.538 113.258 115.700 0.161 0.000 2.503 363 S HA 0.316 4.783 4.470 -0.004 0.000 0.215 363 S C 0.802 175.481 174.600 0.130 0.000 1.003 363 S CA 0.443 58.694 58.200 0.084 0.000 0.910 363 S CB -0.036 63.184 63.200 0.035 0.000 0.790 363 S HN 0.645 nan 8.310 nan 0.000 0.514 364 F N 0.733 120.705 119.950 0.037 0.000 1.855 364 F HA 0.493 5.018 4.527 -0.004 0.000 0.228 364 F C 1.918 177.787 175.800 0.115 0.000 1.236 364 F CA 0.442 58.470 58.000 0.046 0.000 1.308 364 F CB -0.693 38.306 39.000 -0.002 0.000 1.877 364 F HN -0.030 nan 8.300 nan 0.000 0.272 365 A N 0.488 123.230 122.820 -0.131 0.000 1.884 365 A HA -0.072 4.246 4.320 -0.004 0.000 0.219 365 A C 1.977 179.495 177.584 -0.109 0.000 1.197 365 A CA 2.136 54.054 52.037 -0.199 0.000 0.637 365 A CB -1.752 17.235 19.000 -0.023 0.000 0.827 365 A HN 0.694 nan 8.150 nan 0.000 0.450 366 G N -2.280 106.520 108.800 -0.001 0.000 3.609 366 G HA2 0.399 4.356 3.960 -0.004 0.000 0.280 366 G HA3 0.399 4.356 3.960 -0.004 0.000 0.280 366 G C -0.117 174.821 174.900 0.062 0.000 1.155 366 G CA -0.378 44.730 45.100 0.014 0.000 0.876 366 G HN 0.275 nan 8.290 nan 0.000 0.535 367 F N 1.553 121.467 119.950 -0.060 0.000 2.410 367 F HA 0.422 4.947 4.527 -0.004 0.000 0.348 367 F C -0.327 175.450 175.800 -0.037 0.000 1.106 367 F CA -1.865 56.121 58.000 -0.024 0.000 1.163 367 F CB 1.530 40.535 39.000 0.010 0.000 1.129 367 F HN 0.008 nan 8.300 nan 0.000 0.516 368 D N 5.150 125.090 120.400 -0.766 0.000 2.456 368 D HA 0.328 4.965 4.640 -0.004 0.000 0.219 368 D C 0.670 176.541 176.300 -0.715 0.000 1.126 368 D CA 0.063 53.745 54.000 -0.530 0.000 0.890 368 D CB 1.196 41.787 40.800 -0.348 0.000 1.025 368 D HN 0.658 nan 8.370 nan 0.000 0.511 369 A N 4.376 127.000 122.820 -0.326 0.000 1.969 369 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 369 A C 1.830 179.387 177.584 -0.046 0.000 1.169 369 A CA 0.928 52.946 52.037 -0.031 0.000 0.635 369 A CB -0.161 18.963 19.000 0.206 0.000 0.810 369 A HN 0.538 nan 8.150 nan 0.000 0.445 370 E N 0.417 120.572 120.200 -0.075 0.000 2.106 370 E HA -0.094 4.254 4.350 -0.004 0.000 0.192 370 E C 2.255 178.811 176.600 -0.073 0.000 0.984 370 E CA 1.216 57.586 56.400 -0.050 0.000 0.806 370 E CB -0.815 28.856 29.700 -0.047 0.000 0.750 370 E HN 0.571 nan 8.360 nan 0.000 0.458 371 A N 1.976 124.717 122.820 -0.132 0.000 1.855 371 A HA -0.033 4.285 4.320 -0.004 0.000 0.215 371 A C 2.505 180.022 177.584 -0.112 0.000 1.191 371 A CA 2.164 54.124 52.037 -0.128 0.000 0.613 371 A CB -0.799 18.102 19.000 -0.165 0.000 0.829 371 A HN 0.272 nan 8.150 nan 0.000 0.442 372 A N 0.022 122.754 122.820 -0.148 0.000 1.917 372 A HA 0.059 4.377 4.320 -0.004 0.000 0.219 372 A C 2.452 180.057 177.584 0.035 0.000 1.182 372 A CA 2.344 54.367 52.037 -0.024 0.000 0.633 372 A CB -1.125 17.918 19.000 0.072 0.000 0.819 372 A HN 1.240 nan 8.150 nan 0.000 0.448 373 A N -0.452 122.396 122.820 0.048 0.000 2.186 373 A HA -0.132 4.185 4.320 -0.004 0.000 0.219 373 A C 1.721 179.319 177.584 0.025 0.000 1.159 373 A CA 1.632 53.710 52.037 0.068 0.000 0.680 373 A CB -0.499 18.539 19.000 0.063 0.000 0.787 373 A HN 0.687 nan 8.150 nan 0.000 0.467 374 E N -0.566 119.619 120.200 -0.023 0.000 2.358 374 E HA -0.030 4.317 4.350 -0.004 0.000 0.195 374 E C 1.082 177.628 176.600 -0.091 0.000 1.010 374 E CA -0.193 56.179 56.400 -0.045 0.000 0.856 374 E CB -0.060 29.608 29.700 -0.054 0.000 0.795 374 E HN 0.563 nan 8.360 nan 0.000 0.504 375 R N 2.191 122.598 120.500 -0.156 0.000 2.504 375 R HA -0.065 4.273 4.340 -0.004 0.000 0.291 375 R C -0.345 175.741 176.300 -0.356 0.000 0.974 375 R CA 0.111 56.019 56.100 -0.319 0.000 1.077 375 R CB 0.155 30.105 30.300 -0.585 0.000 0.926 375 R HN -0.089 nan 8.270 nan 0.000 0.407 376 N N 4.737 123.252 118.700 -0.308 0.000 2.469 376 N HA 0.032 4.770 4.740 -0.004 0.000 0.239 376 N C -0.091 175.209 175.510 -0.349 0.000 1.053 376 N CA -0.152 52.765 53.050 -0.222 0.000 0.937 376 N CB 0.249 38.661 38.487 -0.125 0.000 1.163 376 N HN 0.516 nan 8.380 nan 0.000 0.509 377 F N 3.225 123.007 119.950 -0.280 0.000 2.293 377 F HA 0.057 4.581 4.527 -0.004 0.000 0.300 377 F C 1.878 177.269 175.800 -0.682 0.000 1.086 377 F CA 1.039 58.656 58.000 -0.638 0.000 1.375 377 F CB -0.406 38.025 39.000 -0.948 0.000 1.045 377 F HN 0.660 nan 8.300 nan 0.000 0.516 378 A N -0.758 121.925 122.820 -0.229 0.000 2.791 378 A HA -0.264 4.054 4.320 -0.004 0.000 0.292 378 A C 1.110 178.693 177.584 -0.002 0.000 1.487 378 A CA 0.705 52.689 52.037 -0.088 0.000 0.760 378 A CB -2.578 16.387 19.000 -0.058 0.000 1.031 378 A HN 0.312 nan 8.150 nan 0.000 0.503 379 F N -0.850 119.174 119.950 0.123 0.000 2.234 379 F HA -0.010 4.515 4.527 -0.004 0.000 0.299 379 F C 2.161 178.008 175.800 0.078 0.000 1.087 379 F CA 1.372 59.427 58.000 0.092 0.000 1.340 379 F CB -0.518 38.520 39.000 0.065 0.000 1.031 379 F HN 0.493 nan 8.300 nan 0.000 0.500 380 I N -0.378 120.337 120.570 0.242 0.000 2.163 380 I HA -0.260 3.907 4.170 -0.004 0.000 0.240 380 I C 2.661 178.860 176.117 0.137 0.000 1.081 380 I CA 1.287 62.680 61.300 0.155 0.000 1.353 380 I CB -0.516 37.550 38.000 0.110 0.000 1.054 380 I HN -0.042 nan 8.210 nan 0.000 0.407 381 R N 0.999 121.573 120.500 0.123 0.000 2.080 381 R HA -0.229 4.108 4.340 -0.004 0.000 0.236 381 R C 2.394 178.787 176.300 0.154 0.000 1.137 381 R CA 1.811 57.978 56.100 0.112 0.000 0.943 381 R CB -0.433 29.918 30.300 0.086 0.000 0.846 381 R HN 0.234 nan 8.270 nan 0.000 0.431 382 L N 1.417 122.755 121.223 0.191 0.000 2.079 382 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 382 L C 1.856 178.893 176.870 0.279 0.000 1.081 382 L CA 2.036 57.029 54.840 0.255 0.000 0.752 382 L CB -0.694 41.537 42.059 0.288 0.000 0.896 382 L HN 0.256 nan 8.230 nan 0.000 0.433 383 N N -0.883 117.953 118.700 0.227 0.000 2.120 383 N HA -0.260 4.477 4.740 -0.004 0.000 0.188 383 N C 1.927 177.527 175.510 0.150 0.000 1.024 383 N CA 1.387 54.552 53.050 0.193 0.000 0.852 383 N CB -0.209 38.355 38.487 0.128 0.000 1.003 383 N HN 0.414 nan 8.380 nan 0.000 0.424 384 Q N 0.310 120.184 119.800 0.122 0.000 2.135 384 Q HA -0.005 4.332 4.340 -0.004 0.000 0.204 384 Q C 1.906 177.950 176.000 0.073 0.000 0.981 384 Q CA 1.362 57.210 55.803 0.076 0.000 0.856 384 Q CB -0.379 28.400 28.738 0.068 0.000 0.902 384 Q HN 0.524 nan 8.270 nan 0.000 0.425 385 L N -0.664 120.648 121.223 0.148 0.000 2.072 385 L HA -0.076 4.262 4.340 -0.004 0.000 0.205 385 L C 2.359 179.352 176.870 0.204 0.000 1.079 385 L CA 0.952 55.923 54.840 0.218 0.000 0.752 385 L CB -0.746 41.511 42.059 0.330 0.000 0.906 385 L HN 0.268 nan 8.230 nan 0.000 0.436 386 A N 0.539 123.421 122.820 0.104 0.000 1.877 386 A HA -0.184 4.133 4.320 -0.004 0.000 0.216 386 A C 2.205 179.535 177.584 -0.425 0.000 1.186 386 A CA 1.583 53.369 52.037 -0.418 0.000 0.620 386 A CB -0.696 18.108 19.000 -0.326 0.000 0.822 386 A HN 0.354 nan 8.150 nan 0.000 0.443 387 I N -0.507 119.930 120.570 -0.221 0.000 2.286 387 I HA -0.256 3.912 4.170 -0.004 0.000 0.248 387 I C 2.425 178.398 176.117 -0.239 0.000 1.115 387 I CA 1.583 62.728 61.300 -0.259 0.000 1.392 387 I CB -0.573 37.353 38.000 -0.123 0.000 1.065 387 I HN 0.438 nan 8.210 nan 0.000 0.418 388 E N -0.084 120.024 120.200 -0.154 0.000 2.110 388 E HA -0.219 4.128 4.350 -0.004 0.000 0.193 388 E C 2.175 178.636 176.600 -0.232 0.000 0.988 388 E CA 0.904 57.207 56.400 -0.162 0.000 0.804 388 E CB -0.100 29.528 29.700 -0.120 0.000 0.745 388 E HN 0.544 nan 8.360 nan 0.000 0.458 389 H N 0.235 119.209 119.070 -0.160 0.000 2.321 389 H HA -0.115 4.439 4.556 -0.004 0.000 0.300 389 H C 2.319 177.478 175.328 -0.282 0.000 1.087 389 H CA 1.190 57.157 56.048 -0.135 0.000 1.319 389 H CB -0.198 29.558 29.762 -0.011 0.000 1.379 389 H HN 0.126 nan 8.280 nan 0.000 0.501 390 L N 1.187 122.119 121.223 -0.486 0.000 2.042 390 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 390 L C 2.111 178.786 176.870 -0.326 0.000 1.076 390 L CA 1.443 55.889 54.840 -0.657 0.000 0.749 390 L CB -0.830 40.621 42.059 -1.013 0.000 0.893 390 L HN 0.170 nan 8.230 nan 0.000 0.432 391 L N -0.133 120.942 121.223 -0.248 0.000 2.610 391 L HA 0.116 4.453 4.340 -0.004 0.000 0.232 391 L C 1.290 178.090 176.870 -0.117 0.000 1.149 391 L CA 0.549 55.292 54.840 -0.162 0.000 0.872 391 L CB -1.223 40.752 42.059 -0.141 0.000 0.992 391 L HN 0.617 nan 8.230 nan 0.000 0.447 392 G N 0.890 109.624 108.800 -0.109 0.000 2.314 392 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.292 392 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.292 392 G C 0.789 175.644 174.900 -0.076 0.000 1.059 392 G CA 0.628 45.689 45.100 -0.065 0.000 0.982 392 G HN 0.522 nan 8.290 nan 0.000 0.505 393 S N -1.714 113.916 115.700 -0.116 0.000 2.559 393 S HA 0.397 4.865 4.470 -0.004 0.000 0.226 393 S C 1.108 175.626 174.600 -0.138 0.000 1.000 393 S CA 0.062 58.197 58.200 -0.107 0.000 0.948 393 S CB 0.634 63.775 63.200 -0.099 0.000 0.870 393 S HN 0.612 nan 8.310 nan 0.000 0.497 394 R N 0.000 120.369 120.500 -0.219 0.000 2.786 394 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 394 R CA 0.000 55.946 56.100 -0.257 0.000 0.921 394 R CB 0.000 29.891 30.300 -0.681 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535