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 2j0e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE NLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.725 174.600 0.208 0.000 1.055 2 S CA 0.000 58.272 58.200 0.120 0.000 1.107 2 S CB 0.000 63.269 63.200 0.114 0.000 0.593 3 F N 3.263 123.226 119.950 0.021 0.000 2.513 3 F HA 0.732 5.255 4.527 -0.006 0.000 0.358 3 F C -0.255 175.563 175.800 0.029 0.000 1.118 3 F CA 0.089 58.106 58.000 0.029 0.000 1.037 3 F CB 1.094 40.112 39.000 0.031 0.000 1.276 3 F HN 0.246 nan 8.300 nan 0.000 0.446 4 K N 6.924 127.146 120.400 -0.298 0.000 2.533 4 K HA 0.535 4.852 4.320 -0.006 0.000 0.207 4 K C -2.934 173.433 176.600 -0.388 0.000 1.052 4 K CA -1.320 54.801 56.287 -0.277 0.000 1.030 4 K CB -0.477 31.952 32.500 -0.119 0.000 1.522 4 K HN 0.514 nan 8.250 nan 0.000 0.543 5 P HA 0.334 nan 4.420 nan 0.000 0.279 5 P C -0.402 176.823 177.300 -0.125 0.000 1.252 5 P CA -0.138 62.739 63.100 -0.371 0.000 0.811 5 P CB 1.219 32.710 31.700 -0.349 0.000 1.035 6 T N 1.982 116.501 114.554 -0.058 0.000 2.832 6 T HA 0.423 4.770 4.350 -0.006 0.000 0.296 6 T C 0.376 175.111 174.700 0.058 0.000 0.968 6 T CA 0.054 62.146 62.100 -0.014 0.000 1.107 6 T CB -0.160 68.697 68.868 -0.019 0.000 0.916 6 T HN 0.220 nan 8.240 nan 0.000 0.517 7 I N 2.911 123.505 120.570 0.040 0.000 2.545 7 I HA 0.484 4.650 4.170 -0.006 0.000 0.292 7 I C -0.165 175.959 176.117 0.011 0.000 1.040 7 I CA -0.817 60.521 61.300 0.063 0.000 1.068 7 I CB 2.205 40.213 38.000 0.014 0.000 1.251 7 I HN 0.635 nan 8.210 nan 0.000 0.424 8 S N 4.797 120.504 115.700 0.011 0.000 2.619 8 S HA 0.691 5.157 4.470 -0.006 0.000 0.280 8 S C -0.977 173.459 174.600 -0.275 0.000 1.150 8 S CA -0.711 57.424 58.200 -0.109 0.000 0.978 8 S CB 1.648 64.862 63.200 0.024 0.000 1.041 8 S HN 0.248 nan 8.310 nan 0.000 0.485 9 V N 4.717 124.392 119.914 -0.399 0.000 2.472 9 V HA 0.560 4.676 4.120 -0.006 0.000 0.290 9 V C -0.311 175.414 176.094 -0.616 0.000 1.037 9 V CA -0.417 61.677 62.300 -0.344 0.000 0.908 9 V CB 1.084 32.806 31.823 -0.168 0.000 0.985 9 V HN 0.930 nan 8.190 nan 0.000 0.454 10 H N 2.399 121.469 119.070 -0.001 0.000 2.637 10 H HA 0.498 5.051 4.556 -0.005 0.000 0.363 10 H C 0.679 176.006 175.328 -0.003 0.000 1.131 10 H CA -0.153 55.894 56.048 -0.001 0.000 1.183 10 H CB 2.395 32.157 29.762 -0.001 0.000 1.637 10 H HN 0.637 nan 8.280 nan 0.000 0.531 11 A N 2.282 125.163 122.820 0.102 0.000 1.929 11 A HA -0.032 4.284 4.320 -0.006 0.000 0.216 11 A C 1.139 178.754 177.584 0.051 0.000 1.176 11 A CA 1.723 53.792 52.037 0.055 0.000 0.628 11 A CB -0.148 18.875 19.000 0.038 0.000 0.816 11 A HN 0.724 nan 8.150 nan 0.000 0.444 12 T N -5.945 108.645 114.554 0.060 0.000 2.887 12 T HA 0.539 4.885 4.350 -0.006 0.000 0.292 12 T C -2.300 172.413 174.700 0.021 0.000 1.087 12 T CA -1.144 60.976 62.100 0.032 0.000 1.009 12 T CB 2.028 70.907 68.868 0.019 0.000 1.203 12 T HN -0.066 nan 8.240 nan 0.000 0.518 13 P HA -0.065 nan 4.420 nan 0.000 0.217 13 P C 1.235 178.512 177.300 -0.038 0.000 1.151 13 P CA 1.158 64.246 63.100 -0.019 0.000 0.828 13 P CB 0.158 31.845 31.700 -0.021 0.000 0.788 14 Q N 0.264 120.047 119.800 -0.027 0.000 2.226 14 Q HA -0.149 4.187 4.340 -0.006 0.000 0.204 14 Q C 2.190 178.159 176.000 -0.051 0.000 0.975 14 Q CA 1.539 57.323 55.803 -0.033 0.000 0.866 14 Q CB -0.507 28.221 28.738 -0.016 0.000 0.915 14 Q HN 0.470 nan 8.270 nan 0.000 0.440 15 E N -0.242 119.929 120.200 -0.048 0.000 2.122 15 E HA -0.081 4.266 4.350 -0.006 0.000 0.190 15 E C 1.879 178.304 176.600 -0.293 0.000 0.977 15 E CA 0.421 56.770 56.400 -0.085 0.000 0.820 15 E CB -0.068 29.649 29.700 0.028 0.000 0.770 15 E HN 0.310 nan 8.360 nan 0.000 0.462 16 L N 1.390 122.470 121.223 -0.239 0.000 2.017 16 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 16 L C 2.590 179.300 176.870 -0.267 0.000 1.073 16 L CA 1.731 56.364 54.840 -0.345 0.000 0.745 16 L CB -0.273 41.739 42.059 -0.079 0.000 0.894 16 L HN 0.154 nan 8.230 nan 0.000 0.432 17 S N -0.243 115.362 115.700 -0.160 0.000 2.402 17 S HA -0.128 4.338 4.470 -0.006 0.000 0.229 17 S C 2.073 176.608 174.600 -0.108 0.000 1.021 17 S CA 0.778 58.905 58.200 -0.121 0.000 0.974 17 S CB -0.576 62.569 63.200 -0.092 0.000 0.800 17 S HN 0.507 nan 8.310 nan 0.000 0.484 18 A N 2.167 124.915 122.820 -0.121 0.000 1.902 18 A HA 0.309 4.625 4.320 -0.006 0.000 0.217 18 A C 2.567 180.090 177.584 -0.102 0.000 1.181 18 A CA 1.741 53.730 52.037 -0.081 0.000 0.623 18 A CB -1.509 17.449 19.000 -0.069 0.000 0.818 18 A HN 0.914 nan 8.150 nan 0.000 0.443 19 A N -0.527 122.165 122.820 -0.213 0.000 1.972 19 A HA 0.149 4.465 4.320 -0.006 0.000 0.219 19 A C 2.361 179.888 177.584 -0.094 0.000 1.169 19 A CA 1.835 53.769 52.037 -0.171 0.000 0.635 19 A CB -1.272 17.517 19.000 -0.352 0.000 0.810 19 A HN 0.699 nan 8.150 nan 0.000 0.446 20 G N -1.108 107.628 108.800 -0.108 0.000 2.418 20 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.217 20 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.217 20 G C 1.752 176.632 174.900 -0.035 0.000 1.158 20 G CA 1.200 46.263 45.100 -0.061 0.000 0.771 20 G HN 0.551 nan 8.290 nan 0.000 0.545 21 C N 0.236 119.518 119.300 -0.030 0.000 2.432 21 C HA 0.029 4.485 4.460 -0.006 0.000 0.277 21 C C 2.906 177.852 174.990 -0.072 0.000 1.249 21 C CA 1.539 60.545 59.018 -0.021 0.000 1.725 21 C CB -0.843 26.918 27.740 0.034 0.000 2.028 21 C HN 0.559 nan 8.230 nan 0.000 0.477 22 R N 0.585 121.058 120.500 -0.045 0.000 2.081 22 R HA -0.166 4.171 4.340 -0.006 0.000 0.235 22 R C 2.251 178.523 176.300 -0.047 0.000 1.131 22 R CA 2.085 58.157 56.100 -0.047 0.000 0.960 22 R CB -0.385 29.911 30.300 -0.007 0.000 0.856 22 R HN 0.449 nan 8.270 nan 0.000 0.436 23 K N 0.849 121.230 120.400 -0.032 0.000 2.001 23 K HA -0.126 4.190 4.320 -0.006 0.000 0.214 23 K C 1.871 178.452 176.600 -0.032 0.000 1.050 23 K CA 2.082 58.356 56.287 -0.023 0.000 0.934 23 K CB -0.383 32.106 32.500 -0.017 0.000 0.718 23 K HN 0.261 nan 8.250 nan 0.000 0.443 24 I N -0.077 120.469 120.570 -0.040 0.000 2.163 24 I HA -0.297 3.869 4.170 -0.006 0.000 0.243 24 I C 2.092 178.160 176.117 -0.081 0.000 1.085 24 I CA 1.206 62.478 61.300 -0.046 0.000 1.347 24 I CB -0.303 37.681 38.000 -0.026 0.000 1.044 24 I HN -0.013 nan 8.210 nan 0.000 0.408 25 V N 0.733 120.567 119.914 -0.133 0.000 2.332 25 V HA -0.285 3.831 4.120 -0.006 0.000 0.248 25 V C 2.329 178.384 176.094 -0.066 0.000 1.055 25 V CA 1.940 64.139 62.300 -0.167 0.000 1.038 25 V CB -0.715 30.925 31.823 -0.304 0.000 0.651 25 V HN 0.454 nan 8.190 nan 0.000 0.450 26 E N -0.214 119.963 120.200 -0.039 0.000 2.110 26 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 26 E C 2.182 178.795 176.600 0.022 0.000 0.988 26 E CA 1.339 57.740 56.400 0.002 0.000 0.804 26 E CB -0.172 29.529 29.700 0.002 0.000 0.745 26 E HN 0.566 nan 8.360 nan 0.000 0.458 27 I N 0.894 121.470 120.570 0.008 0.000 2.252 27 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 27 I C 2.299 178.456 176.117 0.066 0.000 1.102 27 I CA 0.975 62.291 61.300 0.026 0.000 1.385 27 I CB -0.174 37.830 38.000 0.007 0.000 1.064 27 I HN 0.109 nan 8.210 nan 0.000 0.414 28 I N 0.656 121.250 120.570 0.039 0.000 2.163 28 I HA -0.292 3.874 4.170 -0.006 0.000 0.243 28 I C 2.417 178.741 176.117 0.345 0.000 1.085 28 I CA 1.636 62.987 61.300 0.086 0.000 1.347 28 I CB -0.413 37.499 38.000 -0.146 0.000 1.044 28 I HN 0.263 nan 8.210 nan 0.000 0.408 29 E N 1.003 121.340 120.200 0.228 0.000 2.072 29 E HA -0.137 4.209 4.350 -0.006 0.000 0.190 29 E C 2.379 179.078 176.600 0.166 0.000 0.982 29 E CA 1.137 57.692 56.400 0.258 0.000 0.803 29 E CB -0.226 29.567 29.700 0.155 0.000 0.755 29 E HN 0.488 nan 8.360 nan 0.000 0.453 30 A N 1.308 124.194 122.820 0.111 0.000 1.940 30 A HA -0.189 4.127 4.320 -0.006 0.000 0.219 30 A C 2.345 179.969 177.584 0.066 0.000 1.176 30 A CA 1.667 53.744 52.037 0.067 0.000 0.631 30 A CB -0.468 18.561 19.000 0.048 0.000 0.814 30 A HN 0.111 nan 8.150 nan 0.000 0.446 31 S N -1.272 114.496 115.700 0.114 0.000 2.383 31 S HA 0.328 4.794 4.470 -0.006 0.000 0.227 31 S C 1.126 175.744 174.600 0.029 0.000 1.026 31 S CA 0.979 59.240 58.200 0.102 0.000 0.981 31 S CB -0.558 62.752 63.200 0.183 0.000 0.818 31 S HN 1.866 nan 8.310 nan 0.000 0.472 32 G N 0.410 109.220 108.800 0.018 0.000 2.712 32 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.686 32 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.686 32 G C 0.406 174.748 174.900 -0.930 0.000 1.181 32 G CA 0.000 44.934 45.100 -0.278 0.000 0.762 32 G HN 0.141 nan 8.290 nan 0.000 0.641 33 S N -0.153 114.728 115.700 -1.365 0.000 2.419 33 S HA -0.126 4.340 4.470 -0.006 0.000 0.235 33 S C 2.104 176.096 174.600 -1.014 0.000 1.019 33 S CA 2.288 59.224 58.200 -2.106 0.000 0.982 33 S CB -0.195 62.284 63.200 -1.201 0.000 0.789 33 S HN 0.635 nan 8.310 nan 0.000 0.490 34 Q N -0.296 119.156 119.800 -0.581 0.000 2.435 34 Q HA 0.080 4.417 4.340 -0.006 0.000 0.207 34 Q C 1.534 177.426 176.000 -0.181 0.000 0.956 34 Q CA 0.542 56.175 55.803 -0.285 0.000 0.917 34 Q CB -0.009 28.611 28.738 -0.196 0.000 0.997 34 Q HN 0.679 nan 8.270 nan 0.000 0.497 35 Q N -0.733 118.943 119.800 -0.207 0.000 2.282 35 Q HA 0.019 4.355 4.340 -0.006 0.000 0.206 35 Q C -0.421 175.690 176.000 0.186 0.000 0.878 35 Q CA -0.222 55.577 55.803 -0.007 0.000 0.944 35 Q CB 0.570 29.325 28.738 0.029 0.000 1.100 35 Q HN 0.213 nan 8.270 nan 0.000 0.509 36 W N 3.116 124.410 121.300 -0.011 0.000 2.251 36 W HA 0.267 4.922 4.660 -0.009 0.000 0.329 36 W C -1.929 174.587 176.519 -0.005 0.000 1.234 36 W CA -2.857 54.482 57.345 -0.010 0.000 1.228 36 W CB -0.517 28.940 29.460 -0.005 0.000 1.135 36 W HN -0.060 nan 8.180 nan 0.000 0.576 37 P HA 0.302 nan 4.420 nan 0.000 0.285 37 P C -0.604 176.751 177.300 0.093 0.000 1.259 37 P CA -0.212 62.968 63.100 0.135 0.000 0.794 37 P CB 1.292 33.032 31.700 0.066 0.000 0.940 38 L N 2.188 123.432 121.223 0.035 0.000 2.371 38 L HA 0.218 4.554 4.340 -0.006 0.000 0.272 38 L C 1.211 178.084 176.870 0.006 0.000 1.124 38 L CA -0.478 54.383 54.840 0.035 0.000 0.816 38 L CB 0.697 42.770 42.059 0.023 0.000 1.129 38 L HN 0.482 nan 8.230 nan 0.000 0.448 39 S N 3.631 119.377 115.700 0.076 0.000 2.523 39 S HA 0.581 5.047 4.470 -0.006 0.000 0.275 39 S C -0.539 174.220 174.600 0.265 0.000 1.281 39 S CA -0.699 57.636 58.200 0.224 0.000 1.050 39 S CB 1.322 64.576 63.200 0.091 0.000 0.937 39 S HN 0.565 nan 8.310 nan 0.000 0.492 40 I N 2.168 122.910 120.570 0.286 0.000 2.533 40 I HA 0.655 4.821 4.170 -0.006 0.000 0.290 40 I C -0.681 175.554 176.117 0.197 0.000 1.056 40 I CA -1.038 60.348 61.300 0.143 0.000 1.057 40 I CB 1.720 39.663 38.000 -0.096 0.000 1.240 40 I HN 0.884 nan 8.210 nan 0.000 0.423 41 A N 8.480 131.264 122.820 -0.059 0.000 2.260 41 A HA 0.607 4.924 4.320 -0.006 0.000 0.312 41 A C -0.659 176.932 177.584 0.013 0.000 1.321 41 A CA -0.532 51.410 52.037 -0.158 0.000 0.928 41 A CB 0.276 18.854 19.000 -0.705 0.000 1.158 41 A HN 0.731 nan 8.150 nan 0.000 0.542 42 L N 2.012 123.315 121.223 0.134 0.000 2.417 42 L HA 0.533 4.869 4.340 -0.006 0.000 0.268 42 L C 0.799 177.785 176.870 0.192 0.000 1.158 42 L CA -0.254 54.691 54.840 0.174 0.000 0.819 42 L CB 1.295 43.419 42.059 0.108 0.000 1.112 42 L HN 0.757 nan 8.230 nan 0.000 0.458 43 A N 1.595 124.571 122.820 0.261 0.000 2.330 43 A HA 0.799 5.116 4.320 -0.006 0.000 0.329 43 A C 0.072 177.798 177.584 0.237 0.000 1.135 43 A CA -0.146 52.006 52.037 0.193 0.000 0.817 43 A CB 1.378 20.448 19.000 0.117 0.000 1.269 43 A HN 0.754 nan 8.150 nan 0.000 0.469 44 G N -1.111 107.783 108.800 0.157 0.000 2.531 44 G HA2 0.718 4.674 3.960 -0.006 0.000 0.313 44 G HA3 0.718 4.674 3.960 -0.006 0.000 0.313 44 G C 0.325 175.270 174.900 0.075 0.000 1.238 44 G CA -0.203 44.981 45.100 0.140 0.000 0.994 44 G HN 2.260 nan 8.290 nan 0.000 0.493 45 G N -1.852 106.978 108.800 0.050 0.000 2.587 45 G HA2 0.264 4.221 3.960 -0.006 0.000 0.686 45 G HA3 0.264 4.221 3.960 -0.006 0.000 0.686 45 G C 0.901 175.784 174.900 -0.029 0.000 1.236 45 G CA 0.598 45.704 45.100 0.009 0.000 0.820 45 G HN 1.744 nan 8.290 nan 0.000 0.645 46 S N -0.595 115.086 115.700 -0.031 0.000 2.399 46 S HA -0.132 4.334 4.470 -0.006 0.000 0.231 46 S C 2.244 176.792 174.600 -0.087 0.000 1.022 46 S CA 2.600 60.771 58.200 -0.048 0.000 0.983 46 S CB -0.517 62.665 63.200 -0.031 0.000 0.803 46 S HN 1.176 nan 8.310 nan 0.000 0.480 47 T N 3.575 118.075 114.554 -0.090 0.000 2.643 47 T HA 0.019 4.365 4.350 -0.006 0.000 0.264 47 T C -0.526 174.049 174.700 -0.208 0.000 1.045 47 T CA 1.514 63.545 62.100 -0.115 0.000 1.155 47 T CB -1.573 67.244 68.868 -0.084 0.000 0.863 47 T HN 0.377 nan 8.240 nan 0.000 0.420 48 P HA -0.048 nan 4.420 nan 0.000 0.218 48 P C 1.400 178.105 177.300 -0.992 0.000 1.148 48 P CA 1.007 63.759 63.100 -0.580 0.000 0.822 48 P CB -0.021 31.427 31.700 -0.420 0.000 0.784 49 K N -0.269 119.816 120.400 -0.525 0.000 2.074 49 K HA -0.163 4.153 4.320 -0.006 0.000 0.209 49 K C 1.937 178.400 176.600 -0.229 0.000 1.048 49 K CA 1.743 57.849 56.287 -0.302 0.000 0.926 49 K CB -0.443 32.001 32.500 -0.093 0.000 0.713 49 K HN 0.076 nan 8.250 nan 0.000 0.444 50 M N -0.075 119.406 119.600 -0.197 0.000 2.213 50 M HA -0.131 4.345 4.480 -0.006 0.000 0.263 50 M C 1.994 178.229 176.300 -0.108 0.000 1.062 50 M CA 1.558 56.789 55.300 -0.115 0.000 1.105 50 M CB -0.136 32.407 32.600 -0.095 0.000 1.385 50 M HN 0.173 nan 8.290 nan 0.000 0.417 51 T N -0.363 114.067 114.554 -0.207 0.000 2.777 51 T HA -0.121 4.225 4.350 -0.006 0.000 0.266 51 T C 1.445 176.173 174.700 0.047 0.000 1.040 51 T CA 1.192 63.222 62.100 -0.116 0.000 1.141 51 T CB -0.252 68.509 68.868 -0.178 0.000 0.868 51 T HN 0.276 nan 8.240 nan 0.000 0.444 52 Y N 1.558 121.872 120.300 0.024 0.000 2.242 52 Y HA 0.172 4.717 4.550 -0.008 0.000 0.291 52 Y C 2.713 178.634 175.900 0.035 0.000 1.137 52 Y CA -0.218 57.898 58.100 0.026 0.000 1.181 52 Y CB -1.443 37.014 38.460 -0.006 0.000 0.989 52 Y HN 0.195 nan 8.280 nan 0.000 0.527 53 A N 0.156 123.063 122.820 0.145 0.000 1.933 53 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 53 A C 2.342 180.007 177.584 0.134 0.000 1.175 53 A CA 1.814 53.906 52.037 0.092 0.000 0.628 53 A CB -0.609 18.405 19.000 0.023 0.000 0.814 53 A HN 0.315 nan 8.150 nan 0.000 0.444 54 R N -0.362 120.206 120.500 0.112 0.000 2.073 54 R HA -0.022 4.314 4.340 -0.006 0.000 0.234 54 R C 2.000 178.416 176.300 0.192 0.000 1.134 54 R CA 1.525 57.699 56.100 0.122 0.000 0.952 54 R CB -0.565 29.792 30.300 0.094 0.000 0.850 54 R HN 0.559 nan 8.270 nan 0.000 0.433 55 L N -0.622 120.732 121.223 0.218 0.000 2.083 55 L HA -0.224 4.112 4.340 -0.006 0.000 0.209 55 L C 2.629 179.613 176.870 0.189 0.000 1.083 55 L CA 1.529 56.517 54.840 0.247 0.000 0.752 55 L CB -0.735 41.449 42.059 0.208 0.000 0.899 55 L HN 0.434 nan 8.230 nan 0.000 0.433 56 H N 0.549 119.656 119.070 0.062 0.000 2.353 56 H HA -0.172 4.384 4.556 -0.001 0.000 0.300 56 H C 1.465 176.798 175.328 0.009 0.000 1.090 56 H CA 1.995 58.047 56.048 0.006 0.000 1.327 56 H CB 0.175 29.934 29.762 -0.004 0.000 1.383 56 H HN 0.334 nan 8.280 nan 0.000 0.508 57 D N 0.184 120.685 120.400 0.169 0.000 2.183 57 D HA -0.072 4.564 4.640 -0.006 0.000 0.203 57 D C 1.492 177.753 176.300 -0.066 0.000 0.969 57 D CA 0.866 54.909 54.000 0.070 0.000 0.842 57 D CB 0.118 40.983 40.800 0.110 0.000 0.957 57 D HN 0.478 nan 8.370 nan 0.000 0.484 58 E N -0.631 119.498 120.200 -0.118 0.000 2.572 58 E HA 0.079 4.425 4.350 -0.006 0.000 0.220 58 E C 0.425 176.663 176.600 -0.604 0.000 0.945 58 E CA 0.127 56.316 56.400 -0.352 0.000 1.070 58 E CB 0.562 29.993 29.700 -0.447 0.000 1.090 58 E HN 0.438 nan 8.360 nan 0.000 0.506 59 H N 0.168 119.223 119.070 -0.027 0.000 2.665 59 H HA 0.294 4.851 4.556 0.002 0.000 0.248 59 H C 1.514 176.810 175.328 -0.053 0.000 1.175 59 H CA -0.070 55.959 56.048 -0.031 0.000 0.952 59 H CB 0.650 30.403 29.762 -0.015 0.000 1.883 59 H HN -0.013 nan 8.280 nan 0.000 0.623 60 L N 0.377 121.584 121.223 -0.025 0.000 2.201 60 L HA -0.140 4.197 4.340 -0.006 0.000 0.212 60 L C 2.504 179.354 176.870 -0.033 0.000 1.105 60 L CA 0.722 55.527 54.840 -0.059 0.000 0.775 60 L CB -0.131 41.841 42.059 -0.145 0.000 0.913 60 L HN 0.333 nan 8.230 nan 0.000 0.440 61 N N 0.740 119.428 118.700 -0.020 0.000 2.166 61 N HA -0.195 4.541 4.740 -0.006 0.000 0.186 61 N C 1.972 177.485 175.510 0.004 0.000 1.019 61 N CA 1.203 54.251 53.050 -0.003 0.000 0.856 61 N CB 0.112 38.604 38.487 0.008 0.000 0.993 61 N HN 0.359 nan 8.380 nan 0.000 0.426 62 L N 0.697 121.921 121.223 0.001 0.000 2.005 62 L HA -0.091 4.245 4.340 -0.006 0.000 0.207 62 L C 2.357 179.141 176.870 -0.143 0.000 1.072 62 L CA 0.879 55.674 54.840 -0.074 0.000 0.744 62 L CB -0.208 41.809 42.059 -0.071 0.000 0.895 62 L HN 0.195 nan 8.230 nan 0.000 0.433 63 L N -1.183 119.997 121.223 -0.071 0.000 2.095 63 L HA -0.147 4.189 4.340 -0.006 0.000 0.204 63 L C 2.670 179.537 176.870 -0.006 0.000 1.080 63 L CA 0.906 55.725 54.840 -0.035 0.000 0.759 63 L CB -0.463 41.634 42.059 0.063 0.000 0.914 63 L HN 0.251 nan 8.230 nan 0.000 0.439 64 R N 0.401 120.891 120.500 -0.015 0.000 2.048 64 R HA -0.070 4.266 4.340 -0.006 0.000 0.221 64 R C 2.237 178.539 176.300 0.002 0.000 1.174 64 R CA 0.877 56.970 56.100 -0.012 0.000 0.971 64 R CB 0.106 30.384 30.300 -0.035 0.000 0.863 64 R HN 0.073 nan 8.270 nan 0.000 0.439 65 E N 0.726 120.928 120.200 0.004 0.000 2.047 65 E HA -0.116 4.230 4.350 -0.006 0.000 0.191 65 E C 1.752 178.381 176.600 0.049 0.000 0.987 65 E CA 1.514 57.928 56.400 0.024 0.000 0.799 65 E CB 0.118 29.832 29.700 0.024 0.000 0.752 65 E HN 0.242 nan 8.360 nan 0.000 0.449 66 K N -0.000 120.429 120.400 0.048 0.000 2.418 66 K HA 0.136 4.452 4.320 -0.006 0.000 0.195 66 K C -0.222 176.429 176.600 0.085 0.000 1.035 66 K CA 0.037 56.390 56.287 0.110 0.000 1.003 66 K CB 0.163 32.740 32.500 0.128 0.000 0.793 66 K HN -0.022 nan 8.250 nan 0.000 0.494 67 R N -0.423 120.082 120.500 0.007 0.000 3.251 67 R HA -0.233 4.103 4.340 -0.006 0.000 0.249 67 R C 0.735 176.991 176.300 -0.074 0.000 0.949 67 R CA 0.142 56.245 56.100 0.005 0.000 0.645 67 R CB -1.891 28.450 30.300 0.068 0.000 1.065 67 R HN 0.326 nan 8.270 nan 0.000 0.452 68 A N 0.138 122.750 122.820 -0.347 0.000 2.016 68 A HA 0.120 4.436 4.320 -0.006 0.000 0.217 68 A C 0.883 178.165 177.584 -0.503 0.000 1.162 68 A CA 0.713 52.260 52.037 -0.817 0.000 0.662 68 A CB 0.385 18.522 19.000 -1.439 0.000 0.812 68 A HN 0.298 nan 8.150 nan 0.000 0.450 69 L N -0.874 120.144 121.223 -0.341 0.000 2.354 69 L HA 0.495 4.832 4.340 -0.006 0.000 0.269 69 L C 0.095 176.761 176.870 -0.341 0.000 1.005 69 L CA -0.757 53.833 54.840 -0.417 0.000 0.819 69 L CB 1.972 43.576 42.059 -0.759 0.000 1.311 69 L HN 0.209 nan 8.230 nan 0.000 0.423 70 R N 1.873 122.189 120.500 -0.306 0.000 2.343 70 R HA 0.486 4.822 4.340 -0.006 0.000 0.320 70 R C -1.610 174.507 176.300 -0.305 0.000 0.956 70 R CA -0.510 55.507 56.100 -0.139 0.000 0.836 70 R CB 0.909 31.212 30.300 0.005 0.000 1.151 70 R HN 0.345 nan 8.270 nan 0.000 0.450 71 F N 5.153 125.034 119.950 -0.114 0.000 2.411 71 F HA 0.412 4.934 4.527 -0.008 0.000 0.350 71 F C -0.290 175.380 175.800 -0.216 0.000 1.114 71 F CA -0.180 57.769 58.000 -0.086 0.000 1.135 71 F CB 0.790 39.758 39.000 -0.053 0.000 1.120 71 F HN 0.363 nan 8.300 nan 0.000 0.495 72 F N 2.506 122.665 119.950 0.348 0.000 2.618 72 F HA 0.593 5.117 4.527 -0.005 0.000 0.332 72 F C -0.193 175.755 175.800 0.246 0.000 1.061 72 F CA -1.274 56.929 58.000 0.338 0.000 0.974 72 F CB 1.373 40.591 39.000 0.364 0.000 1.310 72 F HN 0.080 nan 8.300 nan 0.000 0.491 73 M N 1.025 120.870 119.600 0.408 0.000 2.238 73 M HA 0.302 4.778 4.480 -0.006 0.000 0.350 73 M C 1.050 177.519 176.300 0.282 0.000 1.138 73 M CA -0.393 55.081 55.300 0.290 0.000 1.040 73 M CB 0.951 33.739 32.600 0.313 0.000 1.639 73 M HN 0.856 nan 8.290 nan 0.000 0.451 74 G N 1.859 110.782 108.800 0.204 0.000 2.430 74 G HA2 -0.014 3.942 3.960 -0.006 0.000 0.216 74 G HA3 -0.014 3.942 3.960 -0.006 0.000 0.216 74 G C 0.186 175.228 174.900 0.236 0.000 1.146 74 G CA 0.387 45.565 45.100 0.129 0.000 0.793 74 G HN 0.783 nan 8.290 nan 0.000 0.537 75 D N -1.495 119.060 120.400 0.258 0.000 2.623 75 D HA 0.510 5.147 4.640 -0.006 0.000 0.241 75 D C -1.567 174.790 176.300 0.095 0.000 1.241 75 D CA -0.580 53.510 54.000 0.150 0.000 0.788 75 D CB 2.329 43.172 40.800 0.073 0.000 1.413 75 D HN -0.032 nan 8.370 nan 0.000 0.429 76 E N -0.306 119.800 120.200 -0.155 0.000 2.412 76 E HA 0.541 4.888 4.350 -0.006 0.000 0.279 76 E C -1.662 174.850 176.600 -0.146 0.000 0.984 76 E CA -0.582 55.736 56.400 -0.137 0.000 0.788 76 E CB 1.757 31.310 29.700 -0.246 0.000 1.277 76 E HN 0.296 nan 8.360 nan 0.000 0.455 77 R N 1.867 122.336 120.500 -0.051 0.000 2.349 77 R HA 0.413 4.749 4.340 -0.006 0.000 0.299 77 R C -0.089 176.198 176.300 -0.022 0.000 1.027 77 R CA -0.417 55.665 56.100 -0.029 0.000 0.958 77 R CB 0.626 30.924 30.300 -0.002 0.000 1.047 77 R HN 0.499 nan 8.270 nan 0.000 0.468 78 M N 4.184 123.788 119.600 0.008 0.000 3.596 78 M HA 0.098 4.574 4.480 -0.006 0.000 0.212 78 M C -0.516 175.815 176.300 0.050 0.000 1.519 78 M CA 0.171 55.491 55.300 0.033 0.000 1.670 78 M CB -1.231 31.427 32.600 0.096 0.000 1.113 78 M HN 0.417 nan 8.290 nan 0.000 0.565 79 V N -0.238 119.700 119.914 0.040 0.000 3.167 79 V HA 0.783 4.900 4.120 -0.006 0.000 0.310 79 V C -2.872 173.253 176.094 0.053 0.000 1.207 79 V CA -2.546 59.782 62.300 0.046 0.000 1.059 79 V CB 1.620 33.467 31.823 0.040 0.000 1.079 79 V HN 0.231 nan 8.190 nan 0.000 0.446 80 P HA 0.296 nan 4.420 nan 0.000 0.269 80 P C 0.638 177.989 177.300 0.085 0.000 1.215 80 P CA 0.539 63.676 63.100 0.061 0.000 0.780 80 P CB 0.802 32.532 31.700 0.050 0.000 0.898 81 A N 2.464 125.351 122.820 0.111 0.000 2.125 81 A HA -0.160 4.156 4.320 -0.006 0.000 0.219 81 A C 1.368 179.044 177.584 0.153 0.000 1.156 81 A CA 1.797 53.948 52.037 0.189 0.000 0.671 81 A CB -0.958 18.181 19.000 0.232 0.000 0.794 81 A HN 0.662 nan 8.150 nan 0.000 0.459 82 D N -0.963 119.491 120.400 0.090 0.000 2.368 82 D HA 0.091 4.727 4.640 -0.006 0.000 0.218 82 D C 0.506 176.826 176.300 0.034 0.000 1.112 82 D CA 0.394 54.425 54.000 0.051 0.000 0.834 82 D CB -0.487 40.336 40.800 0.039 0.000 0.953 82 D HN 0.169 nan 8.370 nan 0.000 0.505 83 S N 0.176 115.903 115.700 0.044 0.000 2.580 83 S HA 0.187 4.653 4.470 -0.006 0.000 0.274 83 S C 1.535 176.149 174.600 0.024 0.000 1.329 83 S CA 0.046 58.266 58.200 0.032 0.000 1.036 83 S CB 1.068 64.290 63.200 0.038 0.000 0.919 83 S HN 0.283 nan 8.310 nan 0.000 0.515 84 T N 0.735 115.297 114.554 0.014 0.000 3.072 84 T HA 0.036 4.382 4.350 -0.006 0.000 0.266 84 T C 0.635 175.343 174.700 0.014 0.000 1.127 84 T CA 0.742 62.847 62.100 0.008 0.000 1.107 84 T CB -0.206 68.664 68.868 0.002 0.000 0.910 84 T HN 0.564 nan 8.240 nan 0.000 0.513 85 D N 1.325 121.736 120.400 0.019 0.000 2.339 85 D HA 0.147 4.783 4.640 -0.006 0.000 0.217 85 D C 0.611 176.931 176.300 0.034 0.000 1.050 85 D CA 0.163 54.175 54.000 0.020 0.000 0.856 85 D CB 0.262 41.069 40.800 0.012 0.000 0.922 85 D HN 0.431 nan 8.370 nan 0.000 0.518 86 S N 0.600 116.329 115.700 0.048 0.000 2.523 86 S HA 0.093 4.559 4.470 -0.006 0.000 0.275 86 S C 1.253 175.906 174.600 0.087 0.000 1.281 86 S CA -0.563 57.684 58.200 0.079 0.000 1.050 86 S CB 0.706 63.971 63.200 0.108 0.000 0.937 86 S HN -0.045 nan 8.310 nan 0.000 0.492 87 N N 3.134 121.904 118.700 0.117 0.000 2.216 87 N HA -0.090 4.646 4.740 -0.006 0.000 0.183 87 N C 1.250 176.849 175.510 0.149 0.000 1.017 87 N CA 1.158 54.287 53.050 0.131 0.000 0.861 87 N CB -0.634 37.946 38.487 0.154 0.000 0.986 87 N HN 0.843 nan 8.380 nan 0.000 0.428 88 Y N 2.274 122.619 120.300 0.074 0.000 2.181 88 Y HA -0.109 4.438 4.550 -0.006 0.000 0.288 88 Y C 2.132 178.049 175.900 0.028 0.000 1.146 88 Y CA 1.490 59.623 58.100 0.054 0.000 1.164 88 Y CB -0.702 37.800 38.460 0.071 0.000 0.982 88 Y HN 0.106 nan 8.280 nan 0.000 0.515 89 N N 0.043 118.658 118.700 -0.141 0.000 2.061 89 N HA -0.257 4.479 4.740 -0.006 0.000 0.193 89 N C 2.101 177.497 175.510 -0.189 0.000 1.030 89 N CA 1.934 54.857 53.050 -0.213 0.000 0.856 89 N CB -0.348 38.114 38.487 -0.042 0.000 1.023 89 N HN 0.458 nan 8.380 nan 0.000 0.424 90 M N 1.234 120.785 119.600 -0.080 0.000 2.117 90 M HA -0.091 4.385 4.480 -0.006 0.000 0.262 90 M C 2.065 178.339 176.300 -0.044 0.000 1.065 90 M CA 1.611 56.891 55.300 -0.033 0.000 1.114 90 M CB -0.939 31.681 32.600 0.033 0.000 1.361 90 M HN 0.233 nan 8.290 nan 0.000 0.408 91 A N 0.293 123.064 122.820 -0.082 0.000 1.969 91 A HA -0.180 4.136 4.320 -0.006 0.000 0.218 91 A C 2.314 179.744 177.584 -0.256 0.000 1.169 91 A CA 1.649 53.596 52.037 -0.151 0.000 0.635 91 A CB -0.739 18.142 19.000 -0.199 0.000 0.810 91 A HN 0.642 nan 8.150 nan 0.000 0.445 92 R N -0.240 120.031 120.500 -0.382 0.000 2.066 92 R HA -0.141 4.195 4.340 -0.006 0.000 0.232 92 R C 2.049 178.316 176.300 -0.055 0.000 1.131 92 R CA 1.711 57.604 56.100 -0.345 0.000 0.955 92 R CB -0.316 29.630 30.300 -0.590 0.000 0.851 92 R HN 0.642 nan 8.270 nan 0.000 0.432 93 E N -0.333 119.817 120.200 -0.084 0.000 2.049 93 E HA -0.205 4.141 4.350 -0.006 0.000 0.198 93 E C 1.855 178.485 176.600 0.050 0.000 1.007 93 E CA 1.715 58.095 56.400 -0.033 0.000 0.809 93 E CB -0.036 29.617 29.700 -0.078 0.000 0.749 93 E HN 0.213 nan 8.360 nan 0.000 0.450 94 V N -0.168 119.751 119.914 0.010 0.000 2.951 94 V HA -0.047 4.069 4.120 -0.006 0.000 0.255 94 V C 1.379 177.437 176.094 -0.060 0.000 1.088 94 V CA 1.433 63.721 62.300 -0.020 0.000 1.109 94 V CB 0.445 32.282 31.823 0.024 0.000 0.724 94 V HN 0.294 nan 8.190 nan 0.000 0.471 95 L N -2.088 119.064 121.223 -0.119 0.000 2.249 95 L HA 0.349 4.685 4.340 -0.006 0.000 0.204 95 L C 1.603 178.165 176.870 -0.515 0.000 1.135 95 L CA 0.984 55.664 54.840 -0.266 0.000 1.070 95 L CB -0.225 41.712 42.059 -0.202 0.000 2.194 95 L HN 0.095 nan 8.230 nan 0.000 0.504 96 L N 2.237 123.181 121.223 -0.466 0.000 2.261 96 L HA -0.196 4.140 4.340 -0.006 0.000 0.216 96 L C 2.555 179.246 176.870 -0.298 0.000 1.114 96 L CA 1.520 56.094 54.840 -0.443 0.000 0.777 96 L CB -1.227 40.615 42.059 -0.362 0.000 0.910 96 L HN 0.589 nan 8.230 nan 0.000 0.440 97 H N -1.385 117.609 119.070 -0.127 0.000 2.489 97 H HA -0.128 4.423 4.556 -0.009 0.000 0.293 97 H C 0.631 175.936 175.328 -0.038 0.000 1.066 97 H CA 1.102 57.106 56.048 -0.072 0.000 1.305 97 H CB -0.232 29.494 29.762 -0.060 0.000 1.386 97 H HN 0.365 nan 8.280 nan 0.000 0.551 98 D N 0.821 120.988 120.400 -0.388 0.000 2.340 98 D HA 0.165 4.801 4.640 -0.006 0.000 0.217 98 D C 0.314 176.530 176.300 -0.140 0.000 1.081 98 D CA -0.041 53.850 54.000 -0.181 0.000 0.842 98 D CB 0.535 41.197 40.800 -0.229 0.000 0.934 98 D HN 0.278 nan 8.370 nan 0.000 0.511 99 I N 1.715 122.191 120.570 -0.156 0.000 2.359 99 I HA 0.254 4.420 4.170 -0.006 0.000 0.294 99 I C -2.134 173.955 176.117 -0.047 0.000 0.987 99 I CA -2.811 58.433 61.300 -0.094 0.000 1.225 99 I CB 0.907 38.823 38.000 -0.141 0.000 1.366 99 I HN -0.384 nan 8.210 nan 0.000 0.466 100 P HA -0.055 nan 4.420 nan 0.000 0.260 100 P C 0.938 178.214 177.300 -0.039 0.000 1.172 100 P CA 0.264 63.355 63.100 -0.015 0.000 0.760 100 P CB 0.586 32.289 31.700 0.005 0.000 0.773 101 D N 3.275 123.643 120.400 -0.054 0.000 2.203 101 D HA -0.236 4.400 4.640 -0.006 0.000 0.199 101 D C 0.792 176.984 176.300 -0.181 0.000 0.997 101 D CA 1.388 55.330 54.000 -0.098 0.000 0.863 101 D CB 0.036 40.792 40.800 -0.074 0.000 0.928 101 D HN 0.488 nan 8.370 nan 0.000 0.458 102 D N -0.221 120.102 120.400 -0.129 0.000 2.336 102 D HA -0.092 4.544 4.640 -0.006 0.000 0.229 102 D C 1.622 177.845 176.300 -0.129 0.000 1.061 102 D CA 0.033 53.941 54.000 -0.153 0.000 0.875 102 D CB -0.291 40.488 40.800 -0.034 0.000 0.904 102 D HN 0.362 nan 8.370 nan 0.000 0.525 103 L N 0.255 121.416 121.223 -0.103 0.000 2.959 103 L HA 0.257 4.593 4.340 -0.006 0.000 0.259 103 L C -0.410 176.485 176.870 0.042 0.000 1.185 103 L CA -0.245 54.639 54.840 0.074 0.000 0.998 103 L CB 1.349 43.481 42.059 0.121 0.000 1.337 103 L HN -0.193 nan 8.230 nan 0.000 0.555 104 V N 0.208 119.935 119.914 -0.312 0.000 2.444 104 V HA 0.391 4.508 4.120 -0.006 0.000 0.294 104 V C -0.930 174.807 176.094 -0.596 0.000 1.022 104 V CA -0.262 61.906 62.300 -0.221 0.000 0.850 104 V CB 1.684 33.444 31.823 -0.105 0.000 0.992 104 V HN 0.022 nan 8.190 nan 0.000 0.426 105 F N 6.865 126.692 119.950 -0.206 0.000 2.564 105 F HA 0.502 5.024 4.527 -0.007 0.000 0.368 105 F C -2.113 173.687 175.800 -0.000 0.000 1.127 105 F CA -2.197 55.717 58.000 -0.143 0.000 1.170 105 F CB 1.567 40.406 39.000 -0.269 0.000 1.397 105 F HN 0.320 nan 8.300 nan 0.000 0.493 106 P HA 0.307 nan 4.420 nan 0.000 0.281 106 P C -0.531 176.717 177.300 -0.088 0.000 1.281 106 P CA -0.474 62.501 63.100 -0.208 0.000 0.811 106 P CB 1.302 32.451 31.700 -0.918 0.000 1.154 107 F N 0.071 119.877 119.950 -0.241 0.000 2.471 107 F HA 0.083 4.606 4.527 -0.006 0.000 0.353 107 F C 1.451 177.197 175.800 -0.089 0.000 1.113 107 F CA 0.414 58.243 58.000 -0.285 0.000 1.262 107 F CB 0.052 38.846 39.000 -0.344 0.000 1.146 107 F HN 0.223 nan 8.300 nan 0.000 0.578 108 D N 1.759 122.279 120.400 0.200 0.000 2.435 108 D HA 0.041 4.678 4.640 -0.006 0.000 0.230 108 D C 0.700 177.065 176.300 0.108 0.000 1.215 108 D CA -0.111 53.963 54.000 0.123 0.000 0.947 108 D CB 0.143 41.018 40.800 0.125 0.000 1.048 108 D HN 0.560 nan 8.370 nan 0.000 0.512 109 T N -0.556 114.046 114.554 0.079 0.000 3.223 109 T HA 0.030 4.376 4.350 -0.006 0.000 0.259 109 T C 1.605 176.335 174.700 0.050 0.000 1.015 109 T CA 0.122 62.258 62.100 0.060 0.000 0.908 109 T CB -0.285 68.616 68.868 0.054 0.000 1.054 109 T HN 0.185 nan 8.240 nan 0.000 0.567 110 S N 1.037 116.766 115.700 0.048 0.000 2.465 110 S HA 0.014 4.480 4.470 -0.006 0.000 0.241 110 S C 2.190 176.811 174.600 0.035 0.000 1.000 110 S CA 0.575 58.799 58.200 0.040 0.000 0.964 110 S CB -0.586 62.635 63.200 0.035 0.000 0.763 110 S HN 0.699 nan 8.310 nan 0.000 0.512 111 A N 1.193 124.034 122.820 0.035 0.000 2.021 111 A HA 0.375 4.692 4.320 -0.006 0.000 0.216 111 A C 1.021 178.621 177.584 0.027 0.000 1.163 111 A CA 0.275 52.329 52.037 0.028 0.000 0.676 111 A CB -0.504 18.511 19.000 0.025 0.000 0.818 111 A HN 0.407 nan 8.150 nan 0.000 0.453 112 V N 2.664 122.597 119.914 0.032 0.000 2.450 112 V HA 0.252 4.368 4.120 -0.006 0.000 0.281 112 V C 0.787 176.901 176.094 0.034 0.000 1.019 112 V CA 0.643 62.963 62.300 0.034 0.000 1.062 112 V CB -0.078 31.768 31.823 0.040 0.000 0.979 112 V HN 0.588 nan 8.190 nan 0.000 0.477 113 T N 3.027 117.599 114.554 0.031 0.000 2.918 113 T HA 0.496 4.842 4.350 -0.006 0.000 0.286 113 T C -1.850 172.868 174.700 0.030 0.000 1.026 113 T CA -2.144 59.973 62.100 0.028 0.000 1.031 113 T CB 2.038 70.919 68.868 0.023 0.000 1.046 113 T HN 0.354 nan 8.240 nan 0.000 0.479 114 P HA -0.072 nan 4.420 nan 0.000 0.222 114 P C 1.806 179.121 177.300 0.026 0.000 1.147 114 P CA 0.962 64.079 63.100 0.027 0.000 0.790 114 P CB -0.008 31.706 31.700 0.023 0.000 0.780 115 S N -1.194 114.520 115.700 0.023 0.000 2.402 115 S HA 0.063 4.529 4.470 -0.006 0.000 0.229 115 S C 1.009 175.623 174.600 0.024 0.000 1.021 115 S CA 0.636 58.849 58.200 0.021 0.000 0.974 115 S CB -0.604 62.606 63.200 0.017 0.000 0.800 115 S HN 0.119 nan 8.310 nan 0.000 0.484 116 A N 0.604 123.441 122.820 0.028 0.000 2.414 116 A HA 0.650 4.966 4.320 -0.006 0.000 0.306 116 A C -0.564 177.049 177.584 0.047 0.000 1.054 116 A CA -0.873 51.184 52.037 0.033 0.000 0.724 116 A CB 1.086 20.101 19.000 0.026 0.000 1.267 116 A HN 0.391 nan 8.150 nan 0.000 0.418 117 E N 0.770 121.007 120.200 0.061 0.000 2.404 117 E HA 0.390 4.736 4.350 -0.006 0.000 0.261 117 E C 0.433 177.094 176.600 0.100 0.000 1.074 117 E CA 0.091 56.548 56.400 0.095 0.000 0.917 117 E CB 0.830 30.603 29.700 0.121 0.000 0.965 117 E HN 0.785 nan 8.360 nan 0.000 0.433 118 A N 1.941 124.843 122.820 0.136 0.000 2.340 118 A HA 0.344 4.660 4.320 -0.006 0.000 0.268 118 A C 0.303 177.960 177.584 0.122 0.000 1.100 118 A CA -0.390 51.711 52.037 0.107 0.000 0.803 118 A CB 0.450 19.522 19.000 0.120 0.000 1.043 118 A HN 0.632 nan 8.150 nan 0.000 0.488 119 T N -1.454 113.063 114.554 -0.062 0.000 2.922 119 T HA 0.435 4.781 4.350 -0.006 0.000 0.281 119 T C 1.348 175.601 174.700 -0.745 0.000 1.005 119 T CA 0.211 62.156 62.100 -0.258 0.000 0.982 119 T CB 1.073 69.835 68.868 -0.177 0.000 1.158 119 T HN 0.869 nan 8.240 nan 0.000 0.566 120 S N 0.145 115.181 115.700 -1.107 0.000 2.370 120 S HA -0.144 4.322 4.470 -0.006 0.000 0.226 120 S C 2.315 176.522 174.600 -0.654 0.000 1.033 120 S CA 1.679 59.046 58.200 -1.388 0.000 1.011 120 S CB -1.292 61.325 63.200 -0.971 0.000 0.852 120 S HN 0.946 nan 8.310 nan 0.000 0.457 121 A N 1.322 123.906 122.820 -0.392 0.000 1.930 121 A HA -0.070 4.246 4.320 -0.006 0.000 0.217 121 A C 1.910 179.389 177.584 -0.174 0.000 1.175 121 A CA 1.716 53.619 52.037 -0.223 0.000 0.627 121 A CB -0.780 18.131 19.000 -0.148 0.000 0.815 121 A HN 0.617 nan 8.150 nan 0.000 0.443 122 D N 0.341 120.633 120.400 -0.180 0.000 2.117 122 D HA -0.068 4.569 4.640 -0.006 0.000 0.197 122 D C 2.250 178.495 176.300 -0.093 0.000 0.987 122 D CA 1.521 55.459 54.000 -0.103 0.000 0.829 122 D CB -0.481 40.275 40.800 -0.073 0.000 0.961 122 D HN 0.424 nan 8.370 nan 0.000 0.460 123 A N 0.923 123.650 122.820 -0.155 0.000 1.877 123 A HA -0.159 4.157 4.320 -0.006 0.000 0.216 123 A C 2.300 179.847 177.584 -0.062 0.000 1.186 123 A CA 1.392 53.373 52.037 -0.093 0.000 0.620 123 A CB -0.597 18.352 19.000 -0.086 0.000 0.822 123 A HN 0.137 nan 8.150 nan 0.000 0.443 124 M N -1.393 118.144 119.600 -0.105 0.000 2.213 124 M HA -0.133 4.343 4.480 -0.006 0.000 0.263 124 M C 2.382 178.680 176.300 -0.002 0.000 1.062 124 M CA 1.674 56.946 55.300 -0.046 0.000 1.105 124 M CB -0.282 32.271 32.600 -0.079 0.000 1.385 124 M HN 0.491 nan 8.290 nan 0.000 0.417 125 R N 0.291 120.782 120.500 -0.014 0.000 2.066 125 R HA -0.116 4.221 4.340 -0.006 0.000 0.232 125 R C 1.904 178.241 176.300 0.063 0.000 1.131 125 R CA 1.456 57.566 56.100 0.017 0.000 0.955 125 R CB -0.211 30.091 30.300 0.002 0.000 0.851 125 R HN 0.209 nan 8.270 nan 0.000 0.432 126 V N 1.148 121.101 119.914 0.065 0.000 2.358 126 V HA -0.199 3.917 4.120 -0.006 0.000 0.246 126 V C 2.501 178.730 176.094 0.225 0.000 1.047 126 V CA 1.866 64.243 62.300 0.129 0.000 1.035 126 V CB -0.622 31.246 31.823 0.075 0.000 0.658 126 V HN 0.533 nan 8.190 nan 0.000 0.452 127 A N 0.023 122.944 122.820 0.169 0.000 1.930 127 A HA -0.243 4.074 4.320 -0.006 0.000 0.217 127 A C 2.189 179.919 177.584 0.243 0.000 1.175 127 A CA 1.995 54.180 52.037 0.247 0.000 0.627 127 A CB -0.461 18.629 19.000 0.150 0.000 0.815 127 A HN 0.575 nan 8.150 nan 0.000 0.443 128 E N 0.413 120.705 120.200 0.154 0.000 2.051 128 E HA -0.064 4.283 4.350 -0.006 0.000 0.192 128 E C 1.975 178.654 176.600 0.131 0.000 0.991 128 E CA 1.696 58.166 56.400 0.117 0.000 0.799 128 E CB -0.475 29.267 29.700 0.071 0.000 0.748 128 E HN 0.446 nan 8.360 nan 0.000 0.449 129 A N -0.533 122.380 122.820 0.155 0.000 1.898 129 A HA -0.161 4.155 4.320 -0.006 0.000 0.216 129 A C 2.201 179.901 177.584 0.192 0.000 1.181 129 A CA 1.516 53.644 52.037 0.151 0.000 0.620 129 A CB -1.001 18.091 19.000 0.153 0.000 0.819 129 A HN 0.502 nan 8.150 nan 0.000 0.442 130 Y N 0.730 121.103 120.300 0.122 0.000 2.242 130 Y HA -0.003 4.543 4.550 -0.007 0.000 0.291 130 Y C 2.526 178.450 175.900 0.040 0.000 1.137 130 Y CA 1.087 59.233 58.100 0.077 0.000 1.181 130 Y CB -0.704 37.818 38.460 0.104 0.000 0.989 130 Y HN 0.261 nan 8.280 nan 0.000 0.527 131 G N -0.152 108.753 108.800 0.175 0.000 2.440 131 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.218 131 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.218 131 G C 1.723 176.599 174.900 -0.039 0.000 1.154 131 G CA 0.993 46.128 45.100 0.059 0.000 0.767 131 G HN 0.345 nan 8.290 nan 0.000 0.552 132 K N -0.167 120.226 120.400 -0.011 0.000 2.097 132 K HA -0.084 4.232 4.320 -0.006 0.000 0.205 132 K C 2.552 179.099 176.600 -0.087 0.000 1.050 132 K CA 1.243 57.507 56.287 -0.037 0.000 0.938 132 K CB -0.167 32.331 32.500 -0.003 0.000 0.718 132 K HN 0.408 nan 8.250 nan 0.000 0.442 133 Q N 1.103 120.838 119.800 -0.108 0.000 2.084 133 Q HA -0.144 4.192 4.340 -0.006 0.000 0.202 133 Q C 2.055 177.891 176.000 -0.274 0.000 0.978 133 Q CA 1.174 56.883 55.803 -0.156 0.000 0.844 133 Q CB 0.015 28.662 28.738 -0.153 0.000 0.898 133 Q HN 0.285 nan 8.270 nan 0.000 0.426 134 L N 0.039 121.033 121.223 -0.382 0.000 2.017 134 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 134 L C 2.510 179.156 176.870 -0.374 0.000 1.073 134 L CA 1.037 55.579 54.840 -0.497 0.000 0.745 134 L CB -0.658 41.109 42.059 -0.487 0.000 0.894 134 L HN 0.288 nan 8.230 nan 0.000 0.432 135 A N -1.219 121.455 122.820 -0.243 0.000 2.178 135 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 135 A C 2.485 179.971 177.584 -0.163 0.000 1.157 135 A CA 1.795 53.722 52.037 -0.183 0.000 0.689 135 A CB -0.366 18.565 19.000 -0.116 0.000 0.787 135 A HN 0.405 nan 8.150 nan 0.000 0.465 136 S N -1.151 114.449 115.700 -0.167 0.000 2.456 136 S HA 0.138 4.604 4.470 -0.006 0.000 0.224 136 S C 1.669 176.182 174.600 -0.146 0.000 1.035 136 S CA 0.605 58.729 58.200 -0.127 0.000 0.940 136 S CB -0.237 62.908 63.200 -0.092 0.000 0.799 136 S HN 0.472 nan 8.310 nan 0.000 0.508 137 L N 0.902 121.997 121.223 -0.213 0.000 2.354 137 L HA 0.399 4.735 4.340 -0.006 0.000 0.212 137 L C 0.283 177.002 176.870 -0.251 0.000 1.091 137 L CA 0.228 54.937 54.840 -0.218 0.000 0.828 137 L CB -0.030 41.864 42.059 -0.275 0.000 0.973 137 L HN 0.213 nan 8.230 nan 0.000 0.461 138 L N 0.180 121.196 121.223 -0.345 0.000 2.334 138 L HA 0.447 4.783 4.340 -0.006 0.000 0.270 138 L C -2.210 174.505 176.870 -0.257 0.000 1.018 138 L CA -2.075 52.548 54.840 -0.362 0.000 0.811 138 L CB 0.931 42.623 42.059 -0.610 0.000 1.271 138 L HN -0.201 nan 8.230 nan 0.000 0.443 139 P HA 0.215 nan 4.420 nan 0.000 0.271 139 P C -1.078 176.131 177.300 -0.152 0.000 1.218 139 P CA -0.153 62.859 63.100 -0.146 0.000 0.780 139 P CB 0.962 32.595 31.700 -0.112 0.000 0.901 140 L N 2.097 123.251 121.223 -0.114 0.000 2.352 140 L HA 0.603 4.939 4.340 -0.006 0.000 0.269 140 L C 0.682 177.510 176.870 -0.069 0.000 1.034 140 L CA -0.651 54.129 54.840 -0.099 0.000 0.806 140 L CB 1.090 43.099 42.059 -0.084 0.000 1.244 140 L HN 0.417 nan 8.230 nan 0.000 0.447 141 K N 0.841 121.207 120.400 -0.056 0.000 2.543 141 K HA 0.350 4.666 4.320 -0.006 0.000 0.255 141 K C -0.885 175.700 176.600 -0.024 0.000 0.934 141 K CA -0.508 55.758 56.287 -0.035 0.000 0.810 141 K CB 1.989 34.472 32.500 -0.028 0.000 1.315 141 K HN 0.714 nan 8.250 nan 0.000 0.433 142 S N 1.461 117.151 115.700 -0.017 0.000 2.565 142 S HA 0.215 4.682 4.470 -0.006 0.000 0.276 142 S C 0.089 174.687 174.600 -0.002 0.000 1.326 142 S CA -0.737 57.457 58.200 -0.010 0.000 1.045 142 S CB 1.193 64.387 63.200 -0.009 0.000 0.918 142 S HN 0.308 nan 8.310 nan 0.000 0.505 143 V N 3.879 123.793 119.914 0.001 0.000 2.299 143 V HA 0.629 4.745 4.120 -0.006 0.000 0.255 143 V C 1.049 177.147 176.094 0.008 0.000 1.100 143 V CA 0.768 63.072 62.300 0.008 0.000 0.938 143 V CB -0.908 30.920 31.823 0.008 0.000 1.139 143 V HN 1.447 nan 8.190 nan 0.000 0.490 144 G N 4.246 113.051 108.800 0.010 0.000 2.663 144 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.686 144 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.686 144 G C -0.570 174.334 174.900 0.006 0.000 1.246 144 G CA -0.939 44.167 45.100 0.010 0.000 0.795 144 G HN 0.650 nan 8.290 nan 0.000 0.627 145 E N 0.538 120.742 120.200 0.006 0.000 2.415 145 E HA 0.388 4.735 4.350 -0.006 0.000 0.263 145 E C 1.225 177.826 176.600 0.002 0.000 0.995 145 E CA 0.841 57.243 56.400 0.003 0.000 0.915 145 E CB 0.676 30.378 29.700 0.004 0.000 0.951 145 E HN 2.261 nan 8.360 nan 0.000 0.449 146 A N 2.410 125.230 122.820 -0.001 0.000 2.816 146 A HA -0.196 4.120 4.320 -0.006 0.000 0.270 146 A C 0.747 178.329 177.584 -0.002 0.000 1.413 146 A CA 0.897 52.933 52.037 -0.002 0.000 0.866 146 A CB -2.158 16.841 19.000 -0.001 0.000 1.032 146 A HN 0.758 nan 8.150 nan 0.000 0.642 147 G N -1.259 107.540 108.800 -0.002 0.000 2.522 147 G HA2 0.599 4.555 3.960 -0.006 0.000 0.304 147 G HA3 0.599 4.555 3.960 -0.006 0.000 0.304 147 G C -2.362 172.536 174.900 -0.004 0.000 1.210 147 G CA -1.241 43.858 45.100 -0.001 0.000 0.960 147 G HN 0.274 nan 8.290 nan 0.000 0.497 148 P HA 0.175 nan 4.420 nan 0.000 0.269 148 P C -0.496 176.798 177.300 -0.010 0.000 1.215 148 P CA 0.079 63.175 63.100 -0.007 0.000 0.780 148 P CB 0.598 32.295 31.700 -0.004 0.000 0.898 149 K N 1.097 121.487 120.400 -0.017 0.000 2.156 149 K HA 0.509 4.825 4.320 -0.006 0.000 0.271 149 K C -0.360 176.221 176.600 -0.032 0.000 0.995 149 K CA -0.851 55.421 56.287 -0.026 0.000 0.890 149 K CB 1.167 33.647 32.500 -0.034 0.000 1.073 149 K HN 0.273 nan 8.250 nan 0.000 0.454 150 V N -0.338 119.554 119.914 -0.036 0.000 2.914 150 V HA 0.616 4.732 4.120 -0.006 0.000 0.314 150 V C -2.656 173.387 176.094 -0.085 0.000 1.084 150 V CA -2.839 59.435 62.300 -0.043 0.000 0.963 150 V CB 1.715 33.534 31.823 -0.008 0.000 1.025 150 V HN 0.628 nan 8.190 nan 0.000 0.432 151 P HA 0.222 nan 4.420 nan 0.000 0.271 151 P C -0.626 176.524 177.300 -0.251 0.000 1.218 151 P CA 0.020 62.960 63.100 -0.267 0.000 0.780 151 P CB 1.397 32.838 31.700 -0.431 0.000 0.901 152 V N 4.326 124.075 119.914 -0.275 0.000 2.347 152 V HA 0.248 4.364 4.120 -0.006 0.000 0.280 152 V C 0.248 176.189 176.094 -0.254 0.000 1.021 152 V CA -0.316 61.884 62.300 -0.167 0.000 0.847 152 V CB -0.060 31.705 31.823 -0.097 0.000 0.990 152 V HN 0.365 nan 8.190 nan 0.000 0.444 153 F N 2.661 122.550 119.950 -0.103 0.000 2.375 153 F HA 0.335 4.857 4.527 -0.007 0.000 0.333 153 F C 1.540 177.306 175.800 -0.057 0.000 1.104 153 F CA -0.217 57.720 58.000 -0.105 0.000 1.149 153 F CB 1.076 40.023 39.000 -0.088 0.000 1.190 153 F HN 0.522 nan 8.300 nan 0.000 0.533 154 D N 0.957 121.451 120.400 0.157 0.000 2.137 154 D HA 0.004 4.640 4.640 -0.006 0.000 0.202 154 D C -0.061 176.293 176.300 0.091 0.000 0.970 154 D CA 1.435 55.489 54.000 0.090 0.000 0.837 154 D CB 0.409 41.247 40.800 0.064 0.000 0.981 154 D HN 0.055 nan 8.370 nan 0.000 0.475 155 V N 0.973 120.955 119.914 0.113 0.000 2.760 155 V HA 0.339 4.456 4.120 -0.006 0.000 0.309 155 V C -0.382 175.714 176.094 0.003 0.000 1.077 155 V CA -0.806 61.523 62.300 0.048 0.000 0.910 155 V CB 2.969 34.802 31.823 0.017 0.000 1.008 155 V HN -0.276 nan 8.190 nan 0.000 0.424 156 V N 5.548 125.438 119.914 -0.040 0.000 2.483 156 V HA 0.491 4.607 4.120 -0.006 0.000 0.297 156 V C -0.392 175.666 176.094 -0.061 0.000 1.027 156 V CA -0.421 61.812 62.300 -0.111 0.000 0.855 156 V CB 1.813 33.558 31.823 -0.129 0.000 0.995 156 V HN 0.668 nan 8.190 nan 0.000 0.424 157 L N 6.184 127.391 121.223 -0.028 0.000 2.307 157 L HA 0.647 4.984 4.340 -0.006 0.000 0.282 157 L C -0.606 176.259 176.870 -0.008 0.000 1.051 157 L CA -0.335 54.508 54.840 0.005 0.000 0.804 157 L CB 1.315 43.430 42.059 0.095 0.000 1.197 157 L HN 0.399 nan 8.230 nan 0.000 0.431 158 L N 1.687 122.885 121.223 -0.040 0.000 2.371 158 L HA 0.734 5.070 4.340 -0.006 0.000 0.262 158 L C 0.283 177.120 176.870 -0.055 0.000 1.006 158 L CA -0.539 54.273 54.840 -0.047 0.000 0.818 158 L CB 2.257 44.266 42.059 -0.083 0.000 1.354 158 L HN 0.664 nan 8.230 nan 0.000 0.415 159 G N 0.921 109.688 108.800 -0.055 0.000 2.705 159 G HA2 0.750 4.706 3.960 -0.006 0.000 0.299 159 G HA3 0.750 4.706 3.960 -0.006 0.000 0.299 159 G C -1.745 173.078 174.900 -0.127 0.000 1.315 159 G CA -0.422 44.634 45.100 -0.073 0.000 1.045 159 G HN 0.247 nan 8.290 nan 0.000 0.517 160 L N -0.597 120.526 121.223 -0.166 0.000 2.455 160 L HA 0.714 5.050 4.340 -0.006 0.000 0.264 160 L C 0.438 177.113 176.870 -0.324 0.000 0.968 160 L CA -0.381 54.309 54.840 -0.251 0.000 0.827 160 L CB 1.886 43.843 42.059 -0.170 0.000 1.317 160 L HN 0.818 nan 8.230 nan 0.000 0.407 161 G N 0.126 108.603 108.800 -0.538 0.000 2.434 161 G HA2 0.409 4.366 3.960 -0.006 0.000 0.330 161 G HA3 0.409 4.366 3.960 -0.006 0.000 0.330 161 G C 0.550 175.374 174.900 -0.127 0.000 1.155 161 G CA 0.268 45.120 45.100 -0.415 0.000 0.917 161 G HN 0.628 nan 8.290 nan 0.000 0.493 162 S N -0.246 115.485 115.700 0.052 0.000 2.399 162 S HA -0.160 4.307 4.470 -0.006 0.000 0.231 162 S C 1.837 176.649 174.600 0.354 0.000 1.022 162 S CA 2.077 60.378 58.200 0.169 0.000 0.983 162 S CB -0.206 63.098 63.200 0.173 0.000 0.803 162 S HN 0.708 nan 8.310 nan 0.000 0.480 163 D N -0.829 119.779 120.400 0.348 0.000 2.349 163 D HA 0.181 4.817 4.640 -0.006 0.000 0.215 163 D C 1.328 177.931 176.300 0.505 0.000 1.016 163 D CA 0.969 55.248 54.000 0.464 0.000 0.870 163 D CB -0.518 40.510 40.800 0.379 0.000 0.917 163 D HN 0.547 nan 8.370 nan 0.000 0.524 164 G N 0.789 109.690 108.800 0.169 0.000 2.179 164 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.220 164 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.220 164 G C 0.312 175.186 174.900 -0.045 0.000 0.990 164 G CA 0.167 45.200 45.100 -0.113 0.000 0.646 164 G HN 0.771 nan 8.290 nan 0.000 0.517 165 H N -0.193 118.861 119.070 -0.026 0.000 2.490 165 H HA 0.809 5.361 4.556 -0.006 0.000 0.354 165 H C -0.442 174.810 175.328 -0.127 0.000 1.365 165 H CA 0.521 56.512 56.048 -0.094 0.000 1.413 165 H CB 1.804 31.412 29.762 -0.258 0.000 1.631 165 H HN 0.262 nan 8.280 nan 0.000 0.607 166 T N -1.039 113.455 114.554 -0.099 0.000 2.883 166 T HA 0.512 4.858 4.350 -0.006 0.000 0.301 166 T C -0.018 174.697 174.700 0.026 0.000 1.158 166 T CA 0.778 62.806 62.100 -0.121 0.000 1.007 166 T CB 0.915 69.742 68.868 -0.069 0.000 1.186 166 T HN 1.210 nan 8.240 nan 0.000 0.499 167 A N 2.521 125.348 122.820 0.012 0.000 5.481 167 A HA -0.166 4.151 4.320 -0.006 0.000 0.318 167 A C 1.105 178.670 177.584 -0.031 0.000 1.837 167 A CA 1.586 53.640 52.037 0.029 0.000 0.717 167 A CB -1.955 17.076 19.000 0.052 0.000 1.349 167 A HN 1.321 nan 8.150 nan 0.000 0.388 168 S N -0.092 115.547 115.700 -0.101 0.000 2.624 168 S HA 0.495 4.961 4.470 -0.006 0.000 0.246 168 S C -0.083 174.303 174.600 -0.357 0.000 1.072 168 S CA 0.044 58.073 58.200 -0.284 0.000 1.045 168 S CB -0.355 62.860 63.200 0.024 0.000 0.851 168 S HN 0.461 nan 8.310 nan 0.000 0.480 169 I N 2.598 122.968 120.570 -0.333 0.000 2.268 169 I HA 0.309 4.475 4.170 -0.006 0.000 0.290 169 I C -0.605 175.382 176.117 -0.217 0.000 1.125 169 I CA -0.289 60.924 61.300 -0.146 0.000 1.236 169 I CB -0.063 37.930 38.000 -0.012 0.000 1.469 169 I HN 0.136 nan 8.210 nan 0.000 0.512 170 F N 5.994 125.952 119.950 0.013 0.000 2.378 170 F HA 0.402 4.925 4.527 -0.006 0.000 0.319 170 F C -1.825 174.007 175.800 0.053 0.000 1.155 170 F CA -2.486 55.513 58.000 -0.001 0.000 1.157 170 F CB -0.163 38.771 39.000 -0.109 0.000 1.252 170 F HN 0.196 nan 8.300 nan 0.000 0.550 171 P HA 0.098 nan 4.420 nan 0.000 0.266 171 P C 0.484 177.869 177.300 0.142 0.000 1.195 171 P CA 0.977 64.189 63.100 0.186 0.000 0.768 171 P CB 0.417 32.230 31.700 0.188 0.000 0.838 172 G N 1.754 110.617 108.800 0.105 0.000 2.180 172 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.263 172 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.263 172 G C 0.400 175.349 174.900 0.082 0.000 0.989 172 G CA 0.546 45.693 45.100 0.078 0.000 0.692 172 G HN 0.790 nan 8.290 nan 0.000 0.526 173 S N -1.456 114.307 115.700 0.105 0.000 2.652 173 S HA 0.598 5.064 4.470 -0.006 0.000 0.270 173 S C 1.148 175.800 174.600 0.087 0.000 1.243 173 S CA 0.509 58.777 58.200 0.113 0.000 0.999 173 S CB 1.887 65.186 63.200 0.165 0.000 0.973 173 S HN 0.353 nan 8.310 nan 0.000 0.544 174 Q N 1.464 121.321 119.800 0.095 0.000 2.050 174 Q HA 0.002 4.338 4.340 -0.006 0.000 0.202 174 Q C 2.254 178.284 176.000 0.049 0.000 0.980 174 Q CA 2.251 58.096 55.803 0.070 0.000 0.840 174 Q CB -1.166 27.622 28.738 0.084 0.000 0.898 174 Q HN 0.967 nan 8.270 nan 0.000 0.424 175 A N 0.644 123.505 122.820 0.068 0.000 1.958 175 A HA -0.334 3.982 4.320 -0.006 0.000 0.221 175 A C 2.007 179.566 177.584 -0.041 0.000 1.178 175 A CA 2.041 54.095 52.037 0.029 0.000 0.642 175 A CB -0.967 18.070 19.000 0.062 0.000 0.816 175 A HN 0.687 nan 8.150 nan 0.000 0.453 176 E N -0.273 119.915 120.200 -0.020 0.000 2.160 176 E HA -0.206 4.140 4.350 -0.006 0.000 0.195 176 E C 1.943 178.488 176.600 -0.092 0.000 0.991 176 E CA 1.781 58.142 56.400 -0.064 0.000 0.810 176 E CB -0.229 29.481 29.700 0.017 0.000 0.742 176 E HN 0.577 nan 8.360 nan 0.000 0.466 177 K N 1.133 121.507 120.400 -0.043 0.000 2.404 177 K HA 0.072 4.388 4.320 -0.006 0.000 0.194 177 K C 0.483 177.053 176.600 -0.049 0.000 1.023 177 K CA 0.575 56.839 56.287 -0.037 0.000 1.094 177 K CB -0.225 32.272 32.500 -0.005 0.000 0.841 177 K HN 0.270 nan 8.250 nan 0.000 0.523 178 E N 1.567 121.728 120.200 -0.065 0.000 1.972 178 E HA 0.027 4.373 4.350 -0.006 0.000 0.292 178 E C 0.430 176.978 176.600 -0.088 0.000 1.193 178 E CA 0.339 56.706 56.400 -0.054 0.000 1.228 178 E CB 0.046 29.727 29.700 -0.031 0.000 1.167 178 E HN 0.590 nan 8.360 nan 0.000 0.479 179 T N -2.687 111.822 114.554 -0.076 0.000 3.023 179 T HA -0.049 4.297 4.350 -0.006 0.000 0.253 179 T C 1.074 175.756 174.700 -0.029 0.000 1.038 179 T CA -0.088 61.968 62.100 -0.073 0.000 0.962 179 T CB 0.109 68.935 68.868 -0.069 0.000 1.018 179 T HN 0.201 nan 8.240 nan 0.000 0.521 180 D N 1.236 121.625 120.400 -0.019 0.000 2.348 180 D HA 0.250 4.886 4.640 -0.006 0.000 0.211 180 D C 1.779 178.078 176.300 -0.003 0.000 0.998 180 D CA 0.787 54.783 54.000 -0.006 0.000 0.873 180 D CB -0.645 40.154 40.800 -0.003 0.000 0.925 180 D HN 0.565 nan 8.370 nan 0.000 0.524 181 G N 0.394 109.191 108.800 -0.005 0.000 2.176 181 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.232 181 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.232 181 G C 1.098 175.999 174.900 0.001 0.000 0.986 181 G CA 0.287 45.386 45.100 0.000 0.000 0.643 181 G HN 0.405 nan 8.290 nan 0.000 0.522 182 K N -0.452 119.949 120.400 0.002 0.000 2.288 182 K HA 0.258 4.574 4.320 -0.006 0.000 0.201 182 K C 0.641 177.247 176.600 0.010 0.000 1.048 182 K CA 1.185 57.475 56.287 0.004 0.000 0.956 182 K CB 0.355 32.857 32.500 0.004 0.000 0.746 182 K HN 0.313 nan 8.250 nan 0.000 0.461 183 V N 1.400 121.322 119.914 0.013 0.000 2.378 183 V HA 0.046 4.162 4.120 -0.006 0.000 0.288 183 V C 0.731 176.846 176.094 0.035 0.000 1.016 183 V CA -0.383 61.932 62.300 0.026 0.000 0.840 183 V CB 1.557 33.397 31.823 0.028 0.000 0.994 183 V HN -0.060 nan 8.190 nan 0.000 0.431 184 V N 6.210 126.153 119.914 0.049 0.000 2.500 184 V HA 0.173 4.289 4.120 -0.006 0.000 0.243 184 V C 0.566 176.730 176.094 0.116 0.000 1.039 184 V CA 1.271 63.611 62.300 0.066 0.000 1.053 184 V CB 0.867 32.717 31.823 0.045 0.000 0.695 184 V HN 0.550 nan 8.190 nan 0.000 0.463 185 V N 1.783 121.781 119.914 0.140 0.000 2.407 185 V HA 0.544 4.661 4.120 -0.006 0.000 0.291 185 V C 0.056 176.240 176.094 0.150 0.000 1.018 185 V CA -0.332 62.089 62.300 0.202 0.000 0.842 185 V CB 1.231 33.245 31.823 0.318 0.000 0.996 185 V HN 0.427 nan 8.190 nan 0.000 0.426 186 S N 3.128 118.905 115.700 0.127 0.000 2.713 186 S HA 0.809 5.275 4.470 -0.006 0.000 0.277 186 S C -0.073 174.599 174.600 0.119 0.000 1.168 186 S CA -0.569 57.694 58.200 0.104 0.000 0.994 186 S CB 2.032 65.279 63.200 0.079 0.000 1.054 186 S HN 0.922 nan 8.310 nan 0.000 0.555 187 V N -2.425 117.579 119.914 0.150 0.000 3.102 187 V HA 1.076 5.192 4.120 -0.006 0.000 0.312 187 V C -0.163 176.132 176.094 0.334 0.000 1.135 187 V CA -0.567 61.867 62.300 0.224 0.000 1.022 187 V CB 1.336 33.282 31.823 0.206 0.000 1.056 187 V HN 1.114 nan 8.190 nan 0.000 0.436 188 G N 0.538 109.607 108.800 0.449 0.000 2.667 188 G HA2 0.618 4.574 3.960 -0.006 0.000 0.294 188 G HA3 0.618 4.574 3.960 -0.006 0.000 0.294 188 G C -2.295 172.627 174.900 0.036 0.000 1.467 188 G CA -0.571 44.735 45.100 0.342 0.000 0.852 188 G HN 1.121 nan 8.290 nan 0.000 0.521 189 F N 2.860 122.490 119.950 -0.533 0.000 2.507 189 F HA 0.683 5.206 4.527 -0.006 0.000 0.325 189 F C -1.898 173.313 175.800 -0.983 0.000 1.116 189 F CA -2.081 55.334 58.000 -0.975 0.000 0.930 189 F CB 2.682 40.746 39.000 -1.560 0.000 1.146 189 F HN 0.342 nan 8.300 nan 0.000 0.447 190 P HA 0.061 nan 4.420 nan 0.000 0.268 190 P C -0.645 176.116 177.300 -0.899 0.000 1.208 190 P CA -0.070 62.008 63.100 -1.704 0.000 0.777 190 P CB 0.928 31.959 31.700 -1.115 0.000 0.875 191 S N 0.328 115.582 115.700 -0.744 0.000 2.624 191 S HA 0.034 4.500 4.470 -0.006 0.000 0.263 191 S C 1.416 175.906 174.600 -0.184 0.000 1.287 191 S CA -0.110 57.917 58.200 -0.288 0.000 0.990 191 S CB 0.593 63.717 63.200 -0.126 0.000 0.950 191 S HN 0.535 nan 8.310 nan 0.000 0.561 192 E N 1.090 121.239 120.200 -0.085 0.000 2.136 192 E HA -0.234 4.113 4.350 -0.006 0.000 0.202 192 E C 1.759 178.331 176.600 -0.047 0.000 1.019 192 E CA 2.621 58.991 56.400 -0.049 0.000 0.819 192 E CB -1.042 28.643 29.700 -0.025 0.000 0.739 192 E HN 0.893 nan 8.360 nan 0.000 0.458 193 T N -2.189 112.347 114.554 -0.030 0.000 3.129 193 T HA 0.187 4.534 4.350 -0.006 0.000 0.251 193 T C 0.655 175.355 174.700 -0.000 0.000 1.117 193 T CA -0.173 61.925 62.100 -0.003 0.000 1.034 193 T CB 0.023 68.909 68.868 0.030 0.000 0.968 193 T HN -0.065 nan 8.240 nan 0.000 0.526 194 M N 1.379 120.953 119.600 -0.044 0.000 2.404 194 M HA 0.685 5.161 4.480 -0.006 0.000 0.338 194 M C -0.570 175.669 176.300 -0.103 0.000 1.150 194 M CA -0.701 54.582 55.300 -0.028 0.000 1.016 194 M CB 1.949 34.546 32.600 -0.005 0.000 1.672 194 M HN -0.072 nan 8.290 nan 0.000 0.448 195 K N 2.373 122.741 120.400 -0.054 0.000 2.395 195 K HA 0.755 5.071 4.320 -0.006 0.000 0.247 195 K C -2.312 174.253 176.600 -0.059 0.000 0.973 195 K CA -1.143 55.096 56.287 -0.080 0.000 0.828 195 K CB 1.227 33.703 32.500 -0.040 0.000 1.272 195 K HN 0.417 nan 8.250 nan 0.000 0.439 196 P HA 0.313 nan 4.420 nan 0.000 0.279 196 P C -1.093 176.074 177.300 -0.222 0.000 1.252 196 P CA -0.635 62.399 63.100 -0.109 0.000 0.811 196 P CB 0.748 32.408 31.700 -0.066 0.000 1.035 197 K N 0.948 121.229 120.400 -0.199 0.000 2.155 197 K HA 0.318 4.634 4.320 -0.006 0.000 0.240 197 K C -0.147 176.300 176.600 -0.255 0.000 1.193 197 K CA -0.020 56.086 56.287 -0.301 0.000 1.104 197 K CB -0.909 31.548 32.500 -0.072 0.000 1.558 197 K HN 0.341 nan 8.250 nan 0.000 0.313 198 V N -2.252 117.381 119.914 -0.468 0.000 3.147 198 V HA 0.546 4.662 4.120 -0.006 0.000 0.306 198 V C -0.831 175.072 176.094 -0.317 0.000 1.209 198 V CA -1.585 60.613 62.300 -0.170 0.000 1.023 198 V CB 0.832 32.641 31.823 -0.022 0.000 1.059 198 V HN 0.437 nan 8.190 nan 0.000 0.435 199 W N 2.014 123.342 121.300 0.047 0.000 2.158 199 W HA 0.608 5.264 4.660 -0.007 0.000 0.339 199 W C 0.716 177.213 176.519 -0.036 0.000 1.294 199 W CA 0.225 57.623 57.345 0.088 0.000 1.231 199 W CB 0.601 30.158 29.460 0.163 0.000 1.143 199 W HN 0.538 nan 8.180 nan 0.000 0.571 200 R N 1.809 122.451 120.500 0.237 0.000 2.807 200 R HA 0.649 4.985 4.340 -0.006 0.000 0.276 200 R C -0.932 175.415 176.300 0.077 0.000 0.979 200 R CA -1.196 54.957 56.100 0.088 0.000 0.928 200 R CB 0.601 30.942 30.300 0.069 0.000 1.191 200 R HN 0.366 nan 8.270 nan 0.000 0.471 201 V N -2.180 117.648 119.914 -0.145 0.000 2.715 201 V HA 0.890 5.006 4.120 -0.006 0.000 0.310 201 V C -0.084 175.900 176.094 -0.183 0.000 1.054 201 V CA -0.576 61.590 62.300 -0.222 0.000 0.928 201 V CB 1.913 33.378 31.823 -0.596 0.000 1.007 201 V HN 0.865 nan 8.190 nan 0.000 0.437 202 T N 3.027 117.593 114.554 0.019 0.000 2.886 202 T HA 0.491 4.838 4.350 -0.006 0.000 0.330 202 T C -0.876 173.931 174.700 0.178 0.000 1.488 202 T CA -0.655 61.512 62.100 0.111 0.000 1.054 202 T CB 1.382 70.290 68.868 0.066 0.000 1.348 202 T HN 0.844 nan 8.240 nan 0.000 0.489 203 L N 3.740 125.079 121.223 0.194 0.000 2.485 203 L HA 0.328 4.664 4.340 -0.006 0.000 0.275 203 L C 1.354 178.283 176.870 0.098 0.000 1.207 203 L CA -0.378 54.565 54.840 0.170 0.000 0.855 203 L CB 0.699 42.832 42.059 0.123 0.000 1.114 203 L HN 0.869 nan 8.230 nan 0.000 0.485 204 S N 2.268 118.013 115.700 0.074 0.000 2.614 204 S HA 0.262 4.728 4.470 -0.006 0.000 0.265 204 S C -1.904 172.655 174.600 -0.069 0.000 1.303 204 S CA -1.197 57.000 58.200 -0.005 0.000 1.000 204 S CB 1.186 64.385 63.200 -0.001 0.000 0.935 204 S HN 0.399 nan 8.310 nan 0.000 0.551 205 P HA -0.016 nan 4.420 nan 0.000 0.218 205 P C 1.503 178.724 177.300 -0.132 0.000 1.148 205 P CA 1.749 64.559 63.100 -0.483 0.000 0.822 205 P CB -0.226 30.870 31.700 -1.007 0.000 0.784 206 A N -0.860 121.910 122.820 -0.083 0.000 1.877 206 A HA -0.183 4.133 4.320 -0.006 0.000 0.216 206 A C 2.224 179.833 177.584 0.042 0.000 1.186 206 A CA 2.446 54.478 52.037 -0.008 0.000 0.620 206 A CB -1.842 17.152 19.000 -0.011 0.000 0.822 206 A HN 0.144 nan 8.150 nan 0.000 0.443 207 T N 0.494 115.082 114.554 0.058 0.000 2.708 207 T HA -0.109 4.237 4.350 -0.006 0.000 0.266 207 T C 1.799 176.582 174.700 0.139 0.000 1.037 207 T CA 1.563 63.727 62.100 0.107 0.000 1.146 207 T CB -0.470 68.487 68.868 0.148 0.000 0.865 207 T HN 0.417 nan 8.240 nan 0.000 0.435 208 I N 0.861 121.510 120.570 0.132 0.000 2.264 208 I HA -0.175 3.991 4.170 -0.006 0.000 0.248 208 I C 2.369 178.576 176.117 0.151 0.000 1.111 208 I CA 1.378 62.766 61.300 0.148 0.000 1.382 208 I CB -0.383 37.753 38.000 0.226 0.000 1.060 208 I HN 0.254 nan 8.210 nan 0.000 0.418 209 M N -0.417 119.280 119.600 0.161 0.000 2.630 209 M HA -0.109 4.367 4.480 -0.006 0.000 0.254 209 M C 1.492 177.850 176.300 0.097 0.000 1.092 209 M CA 0.891 56.275 55.300 0.139 0.000 1.087 209 M CB -0.017 32.673 32.600 0.150 0.000 1.453 209 M HN 0.223 nan 8.290 nan 0.000 0.509 210 Q N -0.324 119.530 119.800 0.090 0.000 2.319 210 Q HA 0.303 4.639 4.340 -0.006 0.000 0.209 210 Q C 0.430 176.474 176.000 0.073 0.000 0.884 210 Q CA 0.073 55.916 55.803 0.067 0.000 0.938 210 Q CB 0.151 28.917 28.738 0.047 0.000 1.098 210 Q HN 0.392 nan 8.270 nan 0.000 0.517 211 A N 1.029 123.910 122.820 0.102 0.000 2.498 211 A HA 0.077 4.393 4.320 -0.006 0.000 0.239 211 A C 1.027 178.652 177.584 0.070 0.000 1.068 211 A CA -0.072 52.033 52.037 0.113 0.000 0.766 211 A CB 0.358 19.430 19.000 0.120 0.000 1.003 211 A HN 0.219 nan 8.150 nan 0.000 0.497 212 R N 0.819 121.356 120.500 0.062 0.000 2.148 212 R HA -0.018 4.318 4.340 -0.006 0.000 0.223 212 R C -0.379 175.938 176.300 0.028 0.000 1.088 212 R CA 0.983 57.106 56.100 0.039 0.000 0.985 212 R CB -0.029 30.291 30.300 0.033 0.000 0.880 212 R HN 0.746 nan 8.270 nan 0.000 0.451 213 N N 0.027 118.744 118.700 0.028 0.000 2.425 213 N HA 0.215 4.951 4.740 -0.006 0.000 0.289 213 N C -1.618 173.884 175.510 -0.013 0.000 1.074 213 N CA -0.322 52.730 53.050 0.003 0.000 0.905 213 N CB 3.131 41.619 38.487 0.002 0.000 1.586 213 N HN -0.227 nan 8.380 nan 0.000 0.490 214 V N 3.170 123.057 119.914 -0.046 0.000 2.487 214 V HA 0.562 4.679 4.120 -0.006 0.000 0.298 214 V C -0.142 175.862 176.094 -0.150 0.000 1.028 214 V CA -0.563 61.686 62.300 -0.084 0.000 0.860 214 V CB 1.795 33.569 31.823 -0.083 0.000 0.991 214 V HN 0.526 nan 8.190 nan 0.000 0.427 215 I N 5.102 125.587 120.570 -0.142 0.000 2.410 215 I HA 0.460 4.626 4.170 -0.006 0.000 0.286 215 I C -0.598 175.407 176.117 -0.187 0.000 1.009 215 I CA -0.818 60.381 61.300 -0.168 0.000 1.111 215 I CB 2.091 40.039 38.000 -0.086 0.000 1.262 215 I HN 0.256 nan 8.210 nan 0.000 0.443 216 V N 6.914 126.650 119.914 -0.296 0.000 2.394 216 V HA 0.367 4.483 4.120 -0.006 0.000 0.282 216 V C -0.098 175.954 176.094 -0.070 0.000 1.031 216 V CA -0.566 61.608 62.300 -0.210 0.000 0.881 216 V CB 1.570 33.202 31.823 -0.318 0.000 0.982 216 V HN 0.384 nan 8.190 nan 0.000 0.451 217 L N 5.055 126.253 121.223 -0.041 0.000 2.294 217 L HA 0.843 5.179 4.340 -0.006 0.000 0.283 217 L C 0.151 177.014 176.870 -0.011 0.000 1.015 217 L CA -0.065 54.765 54.840 -0.017 0.000 0.831 217 L CB 0.810 42.839 42.059 -0.050 0.000 1.217 217 L HN 0.789 nan 8.230 nan 0.000 0.420 218 A N 2.640 125.471 122.820 0.018 0.000 2.539 218 A HA 0.938 5.255 4.320 -0.006 0.000 0.296 218 A C -0.244 177.341 177.584 0.002 0.000 1.073 218 A CA -0.324 51.711 52.037 -0.003 0.000 0.700 218 A CB 2.255 21.250 19.000 -0.008 0.000 1.296 218 A HN 0.676 nan 8.150 nan 0.000 0.405 219 T N -1.929 112.618 114.554 -0.013 0.000 2.816 219 T HA 0.888 5.234 4.350 -0.006 0.000 0.299 219 T C 0.021 174.716 174.700 -0.009 0.000 1.230 219 T CA -0.076 62.021 62.100 -0.005 0.000 1.007 219 T CB 1.184 70.052 68.868 -0.000 0.000 1.289 219 T HN 2.748 nan 8.240 nan 0.000 0.508 220 G N -0.533 108.267 108.800 -0.000 0.000 2.911 220 G HA2 0.437 4.394 3.960 -0.006 0.000 0.686 220 G HA3 0.437 4.394 3.960 -0.006 0.000 0.686 220 G C 0.589 175.497 174.900 0.013 0.000 1.136 220 G CA -0.199 44.906 45.100 0.007 0.000 0.764 220 G HN 1.657 nan 8.290 nan 0.000 0.626 221 A N 0.995 123.829 122.820 0.024 0.000 2.015 221 A HA 0.165 4.481 4.320 -0.006 0.000 0.219 221 A C 1.996 179.620 177.584 0.066 0.000 1.163 221 A CA 2.198 54.256 52.037 0.035 0.000 0.646 221 A CB -0.307 18.713 19.000 0.032 0.000 0.806 221 A HN 1.190 nan 8.150 nan 0.000 0.448 222 E N 0.539 120.784 120.200 0.074 0.000 2.478 222 E HA -0.047 4.300 4.350 -0.006 0.000 0.198 222 E C 1.075 177.779 176.600 0.172 0.000 1.046 222 E CA 0.973 57.450 56.400 0.128 0.000 0.870 222 E CB -0.184 29.581 29.700 0.107 0.000 0.818 222 E HN 0.620 nan 8.360 nan 0.000 0.527 223 K N -0.060 120.375 120.400 0.060 0.000 2.373 223 K HA 0.201 4.517 4.320 -0.006 0.000 0.202 223 K C 1.896 178.404 176.600 -0.152 0.000 1.025 223 K CA 0.433 56.676 56.287 -0.074 0.000 1.115 223 K CB 0.535 32.975 32.500 -0.100 0.000 0.858 223 K HN 0.138 nan 8.250 nan 0.000 0.525 224 K N 1.845 122.236 120.400 -0.014 0.000 2.097 224 K HA -0.135 4.181 4.320 -0.006 0.000 0.206 224 K C 1.533 178.121 176.600 -0.021 0.000 1.049 224 K CA 1.453 57.729 56.287 -0.018 0.000 0.933 224 K CB -1.228 31.298 32.500 0.043 0.000 0.717 224 K HN 0.570 nan 8.250 nan 0.000 0.442 225 W N 0.545 121.829 121.300 -0.026 0.000 2.425 225 W HA -0.090 4.566 4.660 -0.006 0.000 0.277 225 W C 1.269 177.768 176.519 -0.033 0.000 1.231 225 W CA 1.106 58.436 57.345 -0.025 0.000 1.248 225 W CB -1.058 28.394 29.460 -0.013 0.000 1.117 225 W HN 0.044 nan 8.180 nan 0.000 0.568 226 V N 1.988 121.263 119.914 -1.066 0.000 2.270 226 V HA -0.306 3.811 4.120 -0.006 0.000 0.245 226 V C 2.692 178.494 176.094 -0.486 0.000 1.043 226 V CA 2.152 63.825 62.300 -1.045 0.000 1.014 226 V CB -1.359 29.894 31.823 -0.949 0.000 0.645 226 V HN 0.046 nan 8.190 nan 0.000 0.447 227 V N 0.401 120.099 119.914 -0.360 0.000 2.287 227 V HA -0.280 3.836 4.120 -0.006 0.000 0.248 227 V C 2.361 178.307 176.094 -0.246 0.000 1.053 227 V CA 2.274 64.391 62.300 -0.306 0.000 1.027 227 V CB -0.771 30.892 31.823 -0.267 0.000 0.646 227 V HN 0.570 nan 8.190 nan 0.000 0.447 228 D N 0.715 121.019 120.400 -0.160 0.000 2.123 228 D HA -0.150 4.486 4.640 -0.006 0.000 0.196 228 D C 2.170 178.434 176.300 -0.060 0.000 0.992 228 D CA 1.840 55.793 54.000 -0.079 0.000 0.833 228 D CB -0.509 40.292 40.800 0.002 0.000 0.954 228 D HN 0.518 nan 8.370 nan 0.000 0.455 229 G N 0.300 109.063 108.800 -0.061 0.000 2.509 229 G HA2 -0.128 3.829 3.960 -0.006 0.000 0.218 229 G HA3 -0.128 3.829 3.960 -0.006 0.000 0.218 229 G C 1.744 176.598 174.900 -0.077 0.000 1.124 229 G CA 0.093 45.179 45.100 -0.023 0.000 0.776 229 G HN 0.262 nan 8.290 nan 0.000 0.547 230 I N -0.177 120.309 120.570 -0.141 0.000 2.429 230 I HA 0.062 4.228 4.170 -0.006 0.000 0.247 230 I C 2.388 178.441 176.117 -0.106 0.000 1.099 230 I CA 0.454 61.664 61.300 -0.150 0.000 1.422 230 I CB -0.040 37.860 38.000 -0.167 0.000 1.112 230 I HN 0.081 nan 8.210 nan 0.000 0.430 231 L N 0.902 122.070 121.223 -0.091 0.000 2.240 231 L HA 0.101 4.437 4.340 -0.006 0.000 0.211 231 L C 1.456 178.334 176.870 0.015 0.000 1.106 231 L CA -0.235 54.603 54.840 -0.003 0.000 0.793 231 L CB -0.612 41.397 42.059 -0.084 0.000 0.927 231 L HN 0.102 nan 8.230 nan 0.000 0.446 232 A N 0.709 123.522 122.820 -0.011 0.000 2.565 232 A HA -0.087 4.229 4.320 -0.006 0.000 0.237 232 A C 0.968 178.564 177.584 0.020 0.000 1.053 232 A CA 0.013 52.056 52.037 0.009 0.000 0.755 232 A CB 0.067 19.077 19.000 0.017 0.000 0.980 232 A HN 0.251 nan 8.150 nan 0.000 0.506 233 D N 0.720 121.137 120.400 0.029 0.000 2.097 233 D HA -0.078 4.558 4.640 -0.006 0.000 0.195 233 D C 0.683 177.001 176.300 0.030 0.000 0.989 233 D CA 2.182 56.202 54.000 0.034 0.000 0.827 233 D CB 0.134 40.954 40.800 0.033 0.000 0.966 233 D HN 0.564 nan 8.370 nan 0.000 0.456 234 T N -0.050 114.524 114.554 0.033 0.000 3.064 234 T HA 0.537 4.884 4.350 -0.006 0.000 0.367 234 T C -1.326 173.409 174.700 0.059 0.000 1.202 234 T CA -0.663 61.462 62.100 0.042 0.000 1.133 234 T CB 0.362 69.252 68.868 0.036 0.000 1.074 234 T HN 0.020 nan 8.240 nan 0.000 0.519 235 A N 3.850 126.709 122.820 0.064 0.000 2.267 235 A HA 0.548 4.865 4.320 -0.006 0.000 0.315 235 A C 0.385 178.042 177.584 0.121 0.000 1.297 235 A CA -0.513 51.574 52.037 0.085 0.000 0.865 235 A CB 0.542 19.576 19.000 0.058 0.000 1.165 235 A HN 0.990 nan 8.150 nan 0.000 0.513 236 H N 2.480 121.574 119.070 0.041 0.000 2.320 236 H HA 0.165 4.717 4.556 -0.006 0.000 0.309 236 H C 0.873 176.234 175.328 0.055 0.000 1.057 236 H CA 1.656 57.728 56.048 0.041 0.000 1.374 236 H CB 0.196 29.977 29.762 0.031 0.000 1.421 236 H HN 0.438 nan 8.280 nan 0.000 0.532 237 K N 1.247 121.634 120.400 -0.021 0.000 3.216 237 K HA 0.346 4.662 4.320 -0.006 0.000 0.277 237 K C -0.746 175.894 176.600 0.067 0.000 1.246 237 K CA 0.100 56.351 56.287 -0.059 0.000 1.227 237 K CB -0.526 31.981 32.500 0.010 0.000 1.487 237 K HN 0.444 nan 8.250 nan 0.000 0.341 238 A N 1.538 124.394 122.820 0.060 0.000 2.272 238 A HA 0.484 4.801 4.320 -0.006 0.000 0.275 238 A C -2.125 175.567 177.584 0.180 0.000 1.096 238 A CA -1.129 50.982 52.037 0.125 0.000 0.822 238 A CB -0.095 18.939 19.000 0.057 0.000 1.088 238 A HN 0.369 nan 8.150 nan 0.000 0.495 239 P HA 0.247 nan 4.420 nan 0.000 0.278 239 P C 0.784 178.122 177.300 0.063 0.000 1.258 239 P CA -0.459 62.697 63.100 0.094 0.000 0.811 239 P CB 1.089 32.615 31.700 -0.289 0.000 1.063 240 V N 1.561 121.538 119.914 0.106 0.000 2.332 240 V HA -0.275 3.841 4.120 -0.006 0.000 0.248 240 V C 2.616 178.820 176.094 0.184 0.000 1.055 240 V CA 2.787 65.185 62.300 0.163 0.000 1.038 240 V CB -1.653 30.283 31.823 0.188 0.000 0.651 240 V HN 0.744 nan 8.190 nan 0.000 0.450 241 A N -0.397 122.420 122.820 -0.005 0.000 2.178 241 A HA -0.239 4.077 4.320 -0.006 0.000 0.218 241 A C 2.298 179.686 177.584 -0.327 0.000 1.157 241 A CA 1.619 53.519 52.037 -0.227 0.000 0.689 241 A CB -0.719 18.141 19.000 -0.232 0.000 0.787 241 A HN 0.528 nan 8.150 nan 0.000 0.465 242 R N -0.449 119.963 120.500 -0.146 0.000 2.241 242 R HA -0.164 4.172 4.340 -0.006 0.000 0.224 242 R C 1.661 177.864 176.300 -0.162 0.000 1.101 242 R CA 1.651 57.660 56.100 -0.152 0.000 0.995 242 R CB -0.525 29.738 30.300 -0.063 0.000 0.870 242 R HN 0.735 nan 8.270 nan 0.000 0.463 243 F N -0.732 119.175 119.950 -0.072 0.000 2.408 243 F HA -0.043 4.480 4.527 -0.006 0.000 0.300 243 F C 1.140 176.888 175.800 -0.087 0.000 1.090 243 F CA 0.653 58.612 58.000 -0.068 0.000 1.427 243 F CB -0.473 38.508 39.000 -0.033 0.000 1.070 243 F HN -0.068 nan 8.300 nan 0.000 0.549 244 L N 0.224 121.006 121.223 -0.735 0.000 2.450 244 L HA -0.069 4.267 4.340 -0.006 0.000 0.224 244 L C 2.522 179.197 176.870 -0.325 0.000 1.149 244 L CA 0.758 55.296 54.840 -0.503 0.000 0.816 244 L CB -0.642 41.154 42.059 -0.438 0.000 0.932 244 L HN 0.173 nan 8.230 nan 0.000 0.449 245 R N -0.123 120.074 120.500 -0.505 0.000 2.115 245 R HA -0.070 4.266 4.340 -0.006 0.000 0.230 245 R C 2.174 178.304 176.300 -0.284 0.000 1.111 245 R CA 1.110 56.694 56.100 -0.860 0.000 0.976 245 R CB -0.361 29.532 30.300 -0.680 0.000 0.870 245 R HN 0.386 nan 8.270 nan 0.000 0.445 246 G N 0.003 108.752 108.800 -0.086 0.000 2.920 246 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.208 246 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.208 246 G C 0.289 175.241 174.900 0.087 0.000 1.159 246 G CA -0.311 44.810 45.100 0.034 0.000 0.784 246 G HN 0.212 nan 8.290 nan 0.000 0.535 247 C N 1.519 120.879 119.300 0.099 0.000 2.611 247 C HA 0.114 4.570 4.460 -0.006 0.000 0.416 247 C C 1.657 176.719 174.990 0.120 0.000 1.366 247 C CA -0.254 58.836 59.018 0.119 0.000 1.761 247 C CB 0.619 28.426 27.740 0.111 0.000 2.619 247 C HN 0.501 nan 8.230 nan 0.000 0.606 248 E N 1.323 121.578 120.200 0.092 0.000 2.385 248 E HA 0.064 4.410 4.350 -0.006 0.000 0.194 248 E C 1.292 177.929 176.600 0.062 0.000 1.013 248 E CA 0.298 56.742 56.400 0.074 0.000 0.866 248 E CB 0.156 29.890 29.700 0.057 0.000 0.832 248 E HN 0.896 nan 8.360 nan 0.000 0.500 249 G N 1.076 109.911 108.800 0.058 0.000 2.583 249 G HA2 0.148 4.104 3.960 -0.006 0.000 0.280 249 G HA3 0.148 4.104 3.960 -0.006 0.000 0.280 249 G C 0.061 174.977 174.900 0.027 0.000 1.376 249 G CA -0.625 44.498 45.100 0.039 0.000 1.043 249 G HN -0.029 nan 8.290 nan 0.000 0.538 250 N N 0.060 118.763 118.700 0.006 0.000 2.442 250 N HA 0.218 4.955 4.740 -0.006 0.000 0.265 250 N C -0.596 174.890 175.510 -0.040 0.000 1.138 250 N CA 0.038 53.077 53.050 -0.017 0.000 0.956 250 N CB 1.835 40.311 38.487 -0.018 0.000 1.067 250 N HN 0.070 nan 8.380 nan 0.000 0.474 251 V N 1.871 121.746 119.914 -0.065 0.000 2.398 251 V HA 0.345 4.462 4.120 -0.006 0.000 0.286 251 V C 0.136 176.123 176.094 -0.179 0.000 1.026 251 V CA -0.453 61.774 62.300 -0.122 0.000 0.868 251 V CB 1.442 33.241 31.823 -0.040 0.000 0.982 251 V HN 0.572 nan 8.190 nan 0.000 0.443 252 S N 4.334 119.879 115.700 -0.258 0.000 2.526 252 S HA 0.776 5.242 4.470 -0.006 0.000 0.293 252 S C -1.077 173.310 174.600 -0.356 0.000 1.092 252 S CA -0.405 57.681 58.200 -0.190 0.000 0.980 252 S CB 1.524 64.667 63.200 -0.095 0.000 1.048 252 S HN 0.454 nan 8.310 nan 0.000 0.483 253 F N 2.043 121.978 119.950 -0.024 0.000 2.445 253 F HA 0.469 4.993 4.527 -0.006 0.000 0.348 253 F C -0.439 175.365 175.800 0.006 0.000 1.125 253 F CA -0.645 57.345 58.000 -0.017 0.000 0.983 253 F CB 1.013 39.996 39.000 -0.027 0.000 1.198 253 F HN 0.240 nan 8.300 nan 0.000 0.436 254 L N 6.103 127.425 121.223 0.166 0.000 2.277 254 L HA 0.574 4.910 4.340 -0.006 0.000 0.284 254 L C -0.674 176.299 176.870 0.172 0.000 1.028 254 L CA -0.361 54.587 54.840 0.181 0.000 0.835 254 L CB 0.649 42.770 42.059 0.104 0.000 1.215 254 L HN 0.520 nan 8.230 nan 0.000 0.425 255 L N 1.900 123.227 121.223 0.174 0.000 2.279 255 L HA 0.620 4.956 4.340 -0.006 0.000 0.262 255 L C -0.388 176.543 176.870 0.102 0.000 1.019 255 L CA -1.028 53.874 54.840 0.103 0.000 0.823 255 L CB 1.872 43.957 42.059 0.044 0.000 1.358 255 L HN 0.488 nan 8.230 nan 0.000 0.432 256 D N -0.047 120.388 120.400 0.057 0.000 2.385 256 D HA 0.306 4.942 4.640 -0.006 0.000 0.254 256 D C 0.675 176.983 176.300 0.013 0.000 1.053 256 D CA -0.126 53.905 54.000 0.051 0.000 0.992 256 D CB 1.438 42.262 40.800 0.039 0.000 1.145 256 D HN 0.446 nan 8.370 nan 0.000 0.523 257 K N 0.852 121.258 120.400 0.009 0.000 2.020 257 K HA -0.230 4.087 4.320 -0.006 0.000 0.212 257 K C 2.012 178.608 176.600 -0.006 0.000 1.050 257 K CA 2.277 58.560 56.287 -0.006 0.000 0.929 257 K CB -1.426 31.073 32.500 -0.002 0.000 0.714 257 K HN 0.730 nan 8.250 nan 0.000 0.443 258 E N -0.491 119.710 120.200 0.001 0.000 2.058 258 E HA -0.100 4.246 4.350 -0.006 0.000 0.194 258 E C 2.068 178.667 176.600 -0.002 0.000 0.997 258 E CA 1.250 57.651 56.400 0.002 0.000 0.801 258 E CB -0.172 29.533 29.700 0.008 0.000 0.746 258 E HN 0.592 nan 8.360 nan 0.000 0.450 259 I N -0.032 120.534 120.570 -0.008 0.000 2.676 259 I HA -0.129 4.037 4.170 -0.006 0.000 0.259 259 I C 1.576 177.670 176.117 -0.038 0.000 1.194 259 I CA 0.544 61.831 61.300 -0.021 0.000 1.473 259 I CB 0.156 38.140 38.000 -0.028 0.000 1.096 259 I HN -0.011 nan 8.210 nan 0.000 0.443 260 A N -0.286 122.514 122.820 -0.035 0.000 2.465 260 A HA 0.048 4.364 4.320 -0.006 0.000 0.255 260 A C 1.884 179.444 177.584 -0.039 0.000 1.274 260 A CA -0.151 51.857 52.037 -0.049 0.000 0.920 260 A CB -0.334 18.633 19.000 -0.055 0.000 1.033 260 A HN 0.487 nan 8.150 nan 0.000 0.516 261 E N 1.356 121.542 120.200 -0.024 0.000 2.035 261 E HA -0.273 4.073 4.350 -0.006 0.000 0.204 261 E C 1.072 177.662 176.600 -0.018 0.000 1.025 261 E CA 1.809 58.200 56.400 -0.017 0.000 0.835 261 E CB -0.219 29.477 29.700 -0.005 0.000 0.764 261 E HN 0.616 nan 8.360 nan 0.000 0.457 262 N N 0.901 119.592 118.700 -0.015 0.000 2.443 262 N HA -0.107 4.629 4.740 -0.006 0.000 0.184 262 N C 0.675 176.170 175.510 -0.026 0.000 1.037 262 N CA 0.186 53.228 53.050 -0.013 0.000 0.896 262 N CB -0.319 38.166 38.487 -0.003 0.000 0.959 262 N HN 0.215 nan 8.380 nan 0.000 0.442 263 L N 2.050 123.248 121.223 -0.040 0.000 2.640 263 L HA -0.034 4.302 4.340 -0.006 0.000 0.280 263 L C 0.604 177.449 176.870 -0.042 0.000 1.229 263 L CA 0.337 55.145 54.840 -0.054 0.000 0.919 263 L CB -0.519 41.499 42.059 -0.069 0.000 1.168 263 L HN 0.044 nan 8.230 nan 0.000 0.496 264 A N 0.000 122.797 122.820 -0.039 0.000 2.254 264 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 264 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 264 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486