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 1sg9_1_B DATA FIRST_RESID 8 DATA SEQUENCE SGAERKIWSL IRDCSGKLEG VTETSVLEVL LIVSRVLGIR KEDLFLKDLG DATA SEQUENCE VSPTEEKRIL ELVEKRASGY PLHYILGEKE FMGLSFLVEE GVFVPRPETE DATA SEQUENCE ELVELALELI RKYGIKTVAD IGTGSGAIGV SVAKFSDAIV FATDVSSKAV DATA SEQUENCE EIARKNAERH GVSDRFFVRK GEFLEPFKEK FASIEMILSN PPYVKSSAHL DATA SEQUENCE PKDVLFEPPE ALFGGEDGLD FYREFFGRYD TSGKIVLMEI GEDQVEELKK DATA SEQUENCE IVSDTVFLKD SAGKYRFLLL NRRS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.629 174.600 0.049 0.000 1.055 8 S CA 0.000 58.228 58.200 0.046 0.000 1.107 8 S CB 0.000 63.218 63.200 0.030 0.000 0.593 9 G N 1.426 110.258 108.800 0.053 0.000 2.163 9 G HA2 0.117 4.077 3.960 -0.001 0.000 0.207 9 G HA3 0.117 4.077 3.960 -0.001 0.000 0.207 9 G C 0.958 175.888 174.900 0.049 0.000 2.263 9 G CA 0.481 45.607 45.100 0.044 0.000 1.616 9 G HN 1.557 nan 8.290 nan 0.000 0.521 10 A N 1.184 124.037 122.820 0.054 0.000 2.030 10 A HA 0.359 4.678 4.320 -0.001 0.000 0.215 10 A C 1.929 179.557 177.584 0.074 0.000 1.164 10 A CA 1.905 53.970 52.037 0.047 0.000 0.697 10 A CB -0.505 18.516 19.000 0.035 0.000 0.827 10 A HN 0.853 nan 8.150 nan 0.000 0.457 11 E N 0.063 120.341 120.200 0.129 0.000 2.418 11 E HA -0.150 4.200 4.350 -0.001 0.000 0.197 11 E C 1.923 178.698 176.600 0.290 0.000 1.026 11 E CA 0.739 57.294 56.400 0.257 0.000 0.862 11 E CB -0.326 29.563 29.700 0.314 0.000 0.799 11 E HN 0.625 nan 8.360 nan 0.000 0.518 12 R N 1.519 122.116 120.500 0.161 0.000 2.119 12 R HA -0.095 4.245 4.340 -0.001 0.000 0.222 12 R C 2.091 178.457 176.300 0.109 0.000 1.088 12 R CA 1.310 57.491 56.100 0.135 0.000 0.984 12 R CB 0.077 30.426 30.300 0.081 0.000 0.884 12 R HN -0.010 nan 8.270 nan 0.000 0.447 13 K N 1.092 121.533 120.400 0.067 0.000 1.984 13 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 13 K C 1.960 178.552 176.600 -0.013 0.000 1.046 13 K CA 1.661 57.961 56.287 0.022 0.000 0.934 13 K CB -0.449 32.053 32.500 0.003 0.000 0.717 13 K HN 0.237 nan 8.250 nan 0.000 0.438 14 I N -0.711 119.820 120.570 -0.064 0.000 2.226 14 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 14 I C 1.357 177.302 176.117 -0.287 0.000 1.100 14 I CA 1.446 62.615 61.300 -0.219 0.000 1.374 14 I CB -0.052 37.740 38.000 -0.347 0.000 1.057 14 I HN 0.344 nan 8.210 nan 0.000 0.413 15 W N 0.101 121.389 121.300 -0.020 0.000 2.519 15 W HA -0.099 4.561 4.660 -0.000 0.000 0.266 15 W C 2.936 179.448 176.519 -0.011 0.000 1.253 15 W CA 0.957 58.292 57.345 -0.016 0.000 1.274 15 W CB -0.292 29.166 29.460 -0.003 0.000 1.114 15 W HN 0.075 nan 8.180 nan 0.000 0.596 16 S N 0.218 116.017 115.700 0.164 0.000 2.395 16 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 16 S C 1.835 176.463 174.600 0.046 0.000 1.027 16 S CA 1.078 59.339 58.200 0.102 0.000 0.965 16 S CB -0.415 62.828 63.200 0.073 0.000 0.812 16 S HN 0.170 nan 8.310 nan 0.000 0.482 17 L N 2.050 123.273 121.223 0.000 0.000 1.994 17 L HA 0.068 4.407 4.340 -0.001 0.000 0.208 17 L C 1.982 178.829 176.870 -0.038 0.000 1.071 17 L CA 1.776 56.596 54.840 -0.033 0.000 0.745 17 L CB -0.768 41.247 42.059 -0.073 0.000 0.892 17 L HN 0.368 nan 8.230 nan 0.000 0.431 18 I N -0.495 120.033 120.570 -0.070 0.000 2.194 18 I HA -0.359 3.811 4.170 -0.001 0.000 0.246 18 I C 2.781 178.910 176.117 0.019 0.000 1.093 18 I CA 1.748 63.009 61.300 -0.064 0.000 1.355 18 I CB -0.416 37.502 38.000 -0.138 0.000 1.046 18 I HN 0.368 nan 8.210 nan 0.000 0.413 19 R N 0.787 121.327 120.500 0.067 0.000 2.073 19 R HA -0.164 4.176 4.340 -0.001 0.000 0.229 19 R C 1.864 178.187 176.300 0.038 0.000 1.120 19 R CA 1.695 57.838 56.100 0.072 0.000 0.967 19 R CB -0.083 30.272 30.300 0.092 0.000 0.862 19 R HN 0.290 nan 8.270 nan 0.000 0.436 20 D N 0.184 120.599 120.400 0.025 0.000 2.097 20 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 20 D C 1.965 178.267 176.300 0.005 0.000 0.989 20 D CA 1.289 55.297 54.000 0.013 0.000 0.827 20 D CB -0.538 40.266 40.800 0.007 0.000 0.966 20 D HN 0.298 nan 8.370 nan 0.000 0.456 21 C N 0.266 119.563 119.300 -0.005 0.000 2.432 21 C HA -0.111 4.349 4.460 -0.001 0.000 0.277 21 C C 2.994 177.981 174.990 -0.005 0.000 1.249 21 C CA 1.098 60.108 59.018 -0.013 0.000 1.725 21 C CB -0.985 26.736 27.740 -0.031 0.000 2.028 21 C HN 0.352 nan 8.230 nan 0.000 0.477 22 S N 0.665 116.367 115.700 0.003 0.000 2.387 22 S HA -0.122 4.348 4.470 -0.001 0.000 0.230 22 S C 1.938 176.546 174.600 0.012 0.000 1.035 22 S CA 2.029 60.235 58.200 0.011 0.000 1.014 22 S CB -0.575 62.641 63.200 0.028 0.000 0.836 22 S HN 0.679 nan 8.310 nan 0.000 0.466 23 G N 0.961 109.770 108.800 0.014 0.000 2.418 23 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 23 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 23 G C 1.458 176.364 174.900 0.010 0.000 1.158 23 G CA 0.803 45.911 45.100 0.013 0.000 0.771 23 G HN 0.609 nan 8.290 nan 0.000 0.545 24 K N -0.085 120.318 120.400 0.006 0.000 2.360 24 K HA 0.138 4.457 4.320 -0.001 0.000 0.201 24 K C 1.879 178.482 176.600 0.005 0.000 1.046 24 K CA 0.412 56.702 56.287 0.004 0.000 0.945 24 K CB -0.082 32.418 32.500 -0.001 0.000 0.750 24 K HN 0.300 nan 8.250 nan 0.000 0.464 25 L N 0.657 121.882 121.223 0.004 0.000 2.640 25 L HA 0.098 4.438 4.340 -0.001 0.000 0.230 25 L C -0.097 176.778 176.870 0.008 0.000 1.123 25 L CA -0.039 54.803 54.840 0.003 0.000 0.900 25 L CB 0.147 42.203 42.059 -0.005 0.000 1.146 25 L HN 0.086 nan 8.230 nan 0.000 0.484 26 E N 1.094 121.301 120.200 0.011 0.000 2.081 26 E HA 0.280 4.630 4.350 -0.001 0.000 0.270 26 E C 0.854 177.464 176.600 0.016 0.000 1.180 26 E CA 0.507 56.916 56.400 0.014 0.000 0.926 26 E CB 0.455 30.164 29.700 0.014 0.000 1.035 26 E HN 0.344 nan 8.360 nan 0.000 0.418 27 G N 1.734 110.545 108.800 0.017 0.000 2.485 27 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.181 27 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.181 27 G C 0.662 175.578 174.900 0.026 0.000 0.999 27 G CA -0.102 45.010 45.100 0.021 0.000 0.721 27 G HN 0.425 nan 8.290 nan 0.000 0.486 28 V N 0.067 119.994 119.914 0.022 0.000 3.484 28 V HA 0.504 4.623 4.120 -0.001 0.000 0.252 28 V C 0.895 176.998 176.094 0.015 0.000 1.282 28 V CA 1.781 64.095 62.300 0.023 0.000 1.104 28 V CB 1.334 33.168 31.823 0.018 0.000 0.868 28 V HN 0.672 nan 8.190 nan 0.000 0.457 29 T N -1.481 113.079 114.554 0.011 0.000 2.840 29 T HA 0.296 4.646 4.350 -0.001 0.000 0.317 29 T C -0.037 174.669 174.700 0.010 0.000 1.401 29 T CA -0.316 61.788 62.100 0.007 0.000 1.028 29 T CB 2.260 71.125 68.868 -0.005 0.000 1.317 29 T HN 0.205 nan 8.240 nan 0.000 0.495 30 E N 0.589 120.796 120.200 0.012 0.000 2.250 30 E HA 0.040 4.390 4.350 -0.001 0.000 0.192 30 E C 0.905 177.514 176.600 0.015 0.000 0.986 30 E CA 0.929 57.337 56.400 0.014 0.000 0.849 30 E CB 0.180 29.889 29.700 0.016 0.000 0.797 30 E HN 0.730 nan 8.360 nan 0.000 0.482 31 T N -0.694 113.868 114.554 0.013 0.000 3.268 31 T HA 0.108 4.457 4.350 -0.001 0.000 0.244 31 T C 1.487 176.192 174.700 0.009 0.000 0.915 31 T CA 0.154 62.263 62.100 0.015 0.000 0.935 31 T CB 0.167 69.045 68.868 0.017 0.000 1.110 31 T HN 0.024 nan 8.240 nan 0.000 0.573 32 S N 0.865 116.570 115.700 0.009 0.000 2.374 32 S HA -0.179 4.291 4.470 -0.001 0.000 0.227 32 S C 1.842 176.447 174.600 0.008 0.000 1.037 32 S CA 1.202 59.405 58.200 0.005 0.000 1.024 32 S CB -1.066 62.140 63.200 0.009 0.000 0.861 32 S HN 0.415 nan 8.310 nan 0.000 0.456 33 V N 2.266 122.195 119.914 0.024 0.000 2.261 33 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 33 V C 2.558 178.671 176.094 0.031 0.000 1.047 33 V CA 1.971 64.295 62.300 0.040 0.000 1.015 33 V CB -0.966 30.895 31.823 0.064 0.000 0.642 33 V HN 0.502 nan 8.190 nan 0.000 0.446 34 L N -0.181 121.060 121.223 0.030 0.000 1.990 34 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 34 L C 2.745 179.611 176.870 -0.006 0.000 1.072 34 L CA 2.153 57.007 54.840 0.023 0.000 0.755 34 L CB -0.411 41.665 42.059 0.028 0.000 0.889 34 L HN 0.457 nan 8.230 nan 0.000 0.432 35 E N -0.846 119.341 120.200 -0.021 0.000 2.070 35 E HA -0.250 4.100 4.350 -0.001 0.000 0.197 35 E C 2.111 178.677 176.600 -0.056 0.000 1.004 35 E CA 1.722 58.090 56.400 -0.052 0.000 0.805 35 E CB -0.144 29.520 29.700 -0.060 0.000 0.744 35 E HN 0.384 nan 8.360 nan 0.000 0.451 36 V N 1.596 121.484 119.914 -0.043 0.000 2.332 36 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 36 V C 2.346 178.391 176.094 -0.083 0.000 1.055 36 V CA 1.549 63.814 62.300 -0.057 0.000 1.038 36 V CB -0.495 31.302 31.823 -0.044 0.000 0.651 36 V HN 0.280 nan 8.190 nan 0.000 0.450 37 L N -0.902 120.277 121.223 -0.073 0.000 2.046 37 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 37 L C 2.411 179.225 176.870 -0.094 0.000 1.077 37 L CA 1.512 56.289 54.840 -0.104 0.000 0.747 37 L CB -0.535 41.490 42.059 -0.057 0.000 0.896 37 L HN 0.308 nan 8.230 nan 0.000 0.432 38 L N -0.574 120.610 121.223 -0.064 0.000 2.093 38 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 38 L C 2.467 179.298 176.870 -0.065 0.000 1.085 38 L CA 1.207 56.015 54.840 -0.054 0.000 0.755 38 L CB -0.296 41.734 42.059 -0.049 0.000 0.904 38 L HN 0.222 nan 8.230 nan 0.000 0.435 39 I N -1.046 119.479 120.570 -0.074 0.000 2.252 39 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 39 I C 2.416 178.485 176.117 -0.079 0.000 1.102 39 I CA 0.885 62.143 61.300 -0.070 0.000 1.385 39 I CB -0.148 37.812 38.000 -0.067 0.000 1.064 39 I HN 0.011 nan 8.210 nan 0.000 0.414 40 V N 0.213 120.064 119.914 -0.105 0.000 2.343 40 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 40 V C 2.522 178.546 176.094 -0.117 0.000 1.051 40 V CA 2.069 64.291 62.300 -0.130 0.000 1.036 40 V CB -0.521 31.185 31.823 -0.196 0.000 0.654 40 V HN 0.378 nan 8.190 nan 0.000 0.451 41 S N -0.138 115.497 115.700 -0.108 0.000 2.359 41 S HA -0.274 4.196 4.470 -0.001 0.000 0.224 41 S C 2.080 176.645 174.600 -0.059 0.000 1.035 41 S CA 1.994 60.143 58.200 -0.085 0.000 1.018 41 S CB -0.417 62.744 63.200 -0.064 0.000 0.876 41 S HN 0.537 nan 8.310 nan 0.000 0.448 42 R N 1.560 122.031 120.500 -0.049 0.000 2.097 42 R HA -0.066 4.273 4.340 -0.001 0.000 0.236 42 R C 2.194 178.472 176.300 -0.038 0.000 1.135 42 R CA 2.036 58.116 56.100 -0.034 0.000 0.934 42 R CB -1.295 28.988 30.300 -0.028 0.000 0.846 42 R HN 0.259 nan 8.270 nan 0.000 0.431 43 V N 0.342 120.227 119.914 -0.048 0.000 2.490 43 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 43 V C 1.916 177.981 176.094 -0.049 0.000 1.061 43 V CA 1.981 64.252 62.300 -0.047 0.000 1.064 43 V CB -0.220 31.570 31.823 -0.055 0.000 0.670 43 V HN 0.426 nan 8.190 nan 0.000 0.461 44 L N 0.427 121.614 121.223 -0.059 0.000 2.492 44 L HA 0.320 4.659 4.340 -0.001 0.000 0.223 44 L C 1.619 178.464 176.870 -0.043 0.000 1.132 44 L CA 0.801 55.607 54.840 -0.057 0.000 0.850 44 L CB -0.649 41.365 42.059 -0.075 0.000 0.966 44 L HN 0.557 nan 8.230 nan 0.000 0.454 45 G N 1.914 110.692 108.800 -0.037 0.000 2.256 45 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.272 45 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.272 45 G C -0.016 174.870 174.900 -0.024 0.000 1.076 45 G CA 0.592 45.676 45.100 -0.027 0.000 0.882 45 G HN 0.480 nan 8.290 nan 0.000 0.497 46 I N -4.350 116.203 120.570 -0.029 0.000 3.239 46 I HA 0.883 5.052 4.170 -0.001 0.000 0.314 46 I C 0.239 176.346 176.117 -0.017 0.000 1.126 46 I CA -2.198 59.089 61.300 -0.022 0.000 0.973 46 I CB 1.286 39.267 38.000 -0.031 0.000 1.252 46 I HN 0.004 nan 8.210 nan 0.000 0.463 47 R N 0.968 121.465 120.500 -0.004 0.000 2.577 47 R HA 0.342 4.682 4.340 -0.001 0.000 0.269 47 R C 0.527 176.826 176.300 -0.002 0.000 1.084 47 R CA -0.608 55.497 56.100 0.008 0.000 1.163 47 R CB 0.593 30.908 30.300 0.025 0.000 1.100 47 R HN 0.516 nan 8.270 nan 0.000 0.547 48 K N 1.297 121.702 120.400 0.009 0.000 2.026 48 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 48 K C 1.635 178.244 176.600 0.015 0.000 1.048 48 K CA 1.612 57.898 56.287 -0.002 0.000 0.929 48 K CB -0.028 32.489 32.500 0.029 0.000 0.713 48 K HN 0.444 nan 8.250 nan 0.000 0.439 49 E N 1.097 121.343 120.200 0.076 0.000 2.147 49 E HA -0.194 4.156 4.350 -0.001 0.000 0.199 49 E C 1.121 177.826 176.600 0.176 0.000 1.005 49 E CA 1.541 58.036 56.400 0.157 0.000 0.810 49 E CB -0.268 29.508 29.700 0.126 0.000 0.736 49 E HN 0.294 nan 8.360 nan 0.000 0.460 50 D N -0.469 119.977 120.400 0.076 0.000 2.363 50 D HA 0.001 4.640 4.640 -0.001 0.000 0.226 50 D C 1.219 177.515 176.300 -0.006 0.000 1.020 50 D CA 0.154 54.194 54.000 0.066 0.000 0.892 50 D CB -0.065 40.754 40.800 0.032 0.000 0.900 50 D HN 0.181 nan 8.370 nan 0.000 0.531 51 L N -0.551 120.583 121.223 -0.149 0.000 2.450 51 L HA -0.124 4.216 4.340 -0.001 0.000 0.224 51 L C 1.354 178.049 176.870 -0.293 0.000 1.149 51 L CA 0.701 55.347 54.840 -0.322 0.000 0.816 51 L CB -0.219 41.545 42.059 -0.491 0.000 0.932 51 L HN 0.061 nan 8.230 nan 0.000 0.449 52 F N -1.821 118.228 119.950 0.165 0.000 2.289 52 F HA 0.064 4.591 4.527 -0.000 0.000 0.280 52 F C 1.823 177.701 175.800 0.130 0.000 1.045 52 F CA -0.187 57.931 58.000 0.196 0.000 1.236 52 F CB -0.325 38.759 39.000 0.140 0.000 1.116 52 F HN -0.273 nan 8.300 nan 0.000 0.550 53 L N -0.490 120.903 121.223 0.283 0.000 4.677 53 L HA -0.551 3.789 4.340 -0.001 0.000 0.053 53 L C 1.327 178.285 176.870 0.147 0.000 3.241 53 L CA 2.155 57.093 54.840 0.163 0.000 1.515 53 L CB -1.124 40.996 42.059 0.101 0.000 2.946 53 L HN 0.279 nan 8.230 nan 0.000 0.845 54 K N -2.681 117.788 120.400 0.115 0.000 2.848 54 K HA 0.111 4.430 4.320 -0.001 0.000 0.263 54 K C 1.005 177.658 176.600 0.089 0.000 2.232 54 K CA 0.107 56.454 56.287 0.099 0.000 1.223 54 K CB -0.304 32.237 32.500 0.068 0.000 2.521 54 K HN 0.309 nan 8.250 nan 0.000 0.364 55 D N 1.808 122.244 120.400 0.060 0.000 2.087 55 D HA -0.044 4.596 4.640 -0.001 0.000 0.210 55 D C 0.180 176.503 176.300 0.038 0.000 0.973 55 D CA 0.919 54.946 54.000 0.046 0.000 0.882 55 D CB 0.027 40.845 40.800 0.029 0.000 1.019 55 D HN 0.124 nan 8.370 nan 0.000 0.450 56 L N 0.628 121.863 121.223 0.020 0.000 3.339 56 L HA -0.139 4.201 4.340 -0.001 0.000 0.610 56 L C 0.045 176.900 176.870 -0.025 0.000 1.015 56 L CA 0.534 55.371 54.840 -0.005 0.000 1.223 56 L CB -1.279 40.776 42.059 -0.006 0.000 1.327 56 L HN 0.254 nan 8.230 nan 0.000 0.716 57 G N 3.959 112.742 108.800 -0.028 0.000 2.552 57 G HA2 0.669 4.628 3.960 -0.001 0.000 0.318 57 G HA3 0.669 4.628 3.960 -0.001 0.000 0.318 57 G C -0.585 174.281 174.900 -0.056 0.000 1.240 57 G CA -0.279 44.799 45.100 -0.036 0.000 1.002 57 G HN 0.510 nan 8.290 nan 0.000 0.493 58 V N 0.927 120.807 119.914 -0.056 0.000 2.447 58 V HA 0.401 4.521 4.120 -0.001 0.000 0.292 58 V C 0.418 176.485 176.094 -0.045 0.000 1.021 58 V CA -0.899 61.364 62.300 -0.063 0.000 0.850 58 V CB 0.807 32.579 31.823 -0.084 0.000 1.005 58 V HN 1.020 nan 8.190 nan 0.000 0.426 59 S N 4.796 120.472 115.700 -0.039 0.000 2.593 59 S HA 0.342 4.812 4.470 -0.001 0.000 0.269 59 S C -1.727 172.854 174.600 -0.031 0.000 1.334 59 S CA -0.885 57.297 58.200 -0.030 0.000 1.015 59 S CB 1.087 64.271 63.200 -0.026 0.000 0.912 59 S HN 0.500 nan 8.310 nan 0.000 0.541 60 P HA -0.033 nan 4.420 nan 0.000 0.219 60 P C 1.309 178.594 177.300 -0.026 0.000 1.146 60 P CA 1.157 64.243 63.100 -0.024 0.000 0.808 60 P CB -0.186 31.503 31.700 -0.018 0.000 0.779 61 T N -0.451 114.087 114.554 -0.026 0.000 2.701 61 T HA -0.129 4.221 4.350 -0.001 0.000 0.263 61 T C 1.600 176.281 174.700 -0.032 0.000 1.040 61 T CA 1.310 63.394 62.100 -0.026 0.000 1.147 61 T CB -0.672 68.182 68.868 -0.024 0.000 0.865 61 T HN 0.305 nan 8.240 nan 0.000 0.426 62 E N 0.793 120.971 120.200 -0.036 0.000 2.110 62 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 62 E C 2.261 178.831 176.600 -0.050 0.000 0.988 62 E CA 0.967 57.341 56.400 -0.044 0.000 0.804 62 E CB -0.086 29.585 29.700 -0.050 0.000 0.745 62 E HN 0.582 nan 8.360 nan 0.000 0.458 63 E N 1.437 121.608 120.200 -0.047 0.000 2.077 63 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 63 E C 2.083 178.657 176.600 -0.043 0.000 0.989 63 E CA 1.136 57.507 56.400 -0.049 0.000 0.800 63 E CB 0.080 29.754 29.700 -0.043 0.000 0.746 63 E HN 0.033 nan 8.360 nan 0.000 0.452 64 K N 0.255 120.634 120.400 -0.036 0.000 2.057 64 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 64 K C 2.367 178.946 176.600 -0.035 0.000 1.050 64 K CA 1.275 57.543 56.287 -0.032 0.000 0.935 64 K CB -0.063 32.421 32.500 -0.027 0.000 0.715 64 K HN -0.103 nan 8.250 nan 0.000 0.439 65 R N 1.339 121.816 120.500 -0.037 0.000 2.091 65 R HA -0.038 4.301 4.340 -0.001 0.000 0.238 65 R C 1.942 178.216 176.300 -0.043 0.000 1.136 65 R CA 1.539 57.616 56.100 -0.039 0.000 0.959 65 R CB -0.631 29.646 30.300 -0.038 0.000 0.856 65 R HN 0.328 nan 8.270 nan 0.000 0.437 66 I N 0.083 120.624 120.570 -0.049 0.000 2.163 66 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 66 I C 2.044 178.132 176.117 -0.048 0.000 1.085 66 I CA 1.336 62.602 61.300 -0.055 0.000 1.347 66 I CB -0.284 37.675 38.000 -0.069 0.000 1.044 66 I HN 0.153 nan 8.210 nan 0.000 0.408 67 L N 0.155 121.352 121.223 -0.043 0.000 2.131 67 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 67 L C 2.420 179.269 176.870 -0.035 0.000 1.092 67 L CA 1.329 56.148 54.840 -0.036 0.000 0.759 67 L CB -0.528 41.513 42.059 -0.031 0.000 0.903 67 L HN 0.288 nan 8.230 nan 0.000 0.435 68 E N 0.168 120.345 120.200 -0.038 0.000 2.046 68 E HA -0.160 4.189 4.350 -0.001 0.000 0.190 68 E C 2.328 178.900 176.600 -0.046 0.000 0.982 68 E CA 0.874 57.250 56.400 -0.041 0.000 0.800 68 E CB -0.057 29.618 29.700 -0.042 0.000 0.756 68 E HN 0.414 nan 8.360 nan 0.000 0.449 69 L N 0.679 121.875 121.223 -0.045 0.000 2.191 69 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 69 L C 2.291 179.139 176.870 -0.036 0.000 1.103 69 L CA 0.494 55.309 54.840 -0.042 0.000 0.769 69 L CB -0.222 41.815 42.059 -0.037 0.000 0.908 69 L HN 0.080 nan 8.230 nan 0.000 0.438 70 V N -0.372 119.520 119.914 -0.036 0.000 2.488 70 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 70 V C 2.424 178.503 176.094 -0.024 0.000 1.046 70 V CA 1.549 63.831 62.300 -0.030 0.000 1.053 70 V CB -0.215 31.590 31.823 -0.031 0.000 0.679 70 V HN 0.469 nan 8.190 nan 0.000 0.458 71 E N 0.476 120.660 120.200 -0.027 0.000 2.110 71 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 71 E C 2.324 178.908 176.600 -0.027 0.000 0.988 71 E CA 1.371 57.757 56.400 -0.023 0.000 0.804 71 E CB -0.058 29.626 29.700 -0.026 0.000 0.745 71 E HN 0.507 nan 8.360 nan 0.000 0.458 72 K N 0.482 120.853 120.400 -0.048 0.000 2.057 72 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 72 K C 2.326 178.909 176.600 -0.029 0.000 1.050 72 K CA 1.330 57.568 56.287 -0.082 0.000 0.935 72 K CB -0.075 32.341 32.500 -0.139 0.000 0.715 72 K HN -0.077 nan 8.250 nan 0.000 0.439 73 R N 0.842 121.341 120.500 -0.002 0.000 2.148 73 R HA 0.025 4.365 4.340 -0.001 0.000 0.227 73 R C 1.658 177.965 176.300 0.011 0.000 1.103 73 R CA 1.524 57.634 56.100 0.016 0.000 0.983 73 R CB -0.654 29.640 30.300 -0.009 0.000 0.874 73 R HN 0.240 nan 8.270 nan 0.000 0.451 74 A N -0.145 122.680 122.820 0.007 0.000 2.216 74 A HA -0.053 4.267 4.320 -0.001 0.000 0.214 74 A C 1.844 179.452 177.584 0.039 0.000 1.160 74 A CA 1.246 53.293 52.037 0.017 0.000 0.725 74 A CB -0.600 18.406 19.000 0.010 0.000 0.784 74 A HN 0.526 nan 8.150 nan 0.000 0.472 75 S N -2.484 113.246 115.700 0.049 0.000 2.558 75 S HA 0.390 4.859 4.470 -0.001 0.000 0.217 75 S C 1.397 176.090 174.600 0.155 0.000 0.975 75 S CA 1.055 59.311 58.200 0.094 0.000 0.912 75 S CB -0.022 63.235 63.200 0.095 0.000 0.776 75 S HN 1.735 nan 8.310 nan 0.000 0.526 76 G N -0.009 108.858 108.800 0.112 0.000 2.213 76 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.226 76 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.226 76 G C -0.081 174.856 174.900 0.061 0.000 0.992 76 G CA -0.078 45.108 45.100 0.143 0.000 0.632 76 G HN 0.611 nan 8.290 nan 0.000 0.511 77 Y N 3.123 123.238 120.300 -0.308 0.000 2.712 77 Y HA 0.418 4.967 4.550 -0.001 0.000 0.333 77 Y C -1.846 173.812 175.900 -0.403 0.000 1.225 77 Y CA -0.864 56.755 58.100 -0.802 0.000 1.499 77 Y CB 0.546 38.602 38.460 -0.673 0.000 1.288 77 Y HN 0.112 nan 8.280 nan 0.000 0.575 78 P HA -0.103 nan 4.420 nan 0.000 0.261 78 P C 0.434 177.459 177.300 -0.459 0.000 1.183 78 P CA 0.225 62.929 63.100 -0.661 0.000 0.761 78 P CB 0.609 31.695 31.700 -1.022 0.000 0.785 79 L N 5.033 126.063 121.223 -0.322 0.000 2.012 79 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 79 L C 1.928 178.598 176.870 -0.333 0.000 1.073 79 L CA 2.069 56.726 54.840 -0.306 0.000 0.748 79 L CB -1.068 40.748 42.059 -0.405 0.000 0.891 79 L HN 0.470 nan 8.230 nan 0.000 0.431 80 H N -1.880 117.099 119.070 -0.152 0.000 2.521 80 H HA -0.093 4.462 4.556 -0.001 0.000 0.286 80 H C 1.823 177.185 175.328 0.057 0.000 1.034 80 H CA 1.244 57.249 56.048 -0.070 0.000 1.278 80 H CB -0.017 29.678 29.762 -0.113 0.000 1.386 80 H HN 0.401 nan 8.280 nan 0.000 0.567 81 Y N 0.519 120.753 120.300 -0.111 0.000 2.286 81 Y HA -0.044 4.505 4.550 -0.001 0.000 0.293 81 Y C 2.603 178.524 175.900 0.034 0.000 1.124 81 Y CA -0.111 57.929 58.100 -0.100 0.000 1.178 81 Y CB -0.469 37.757 38.460 -0.391 0.000 1.010 81 Y HN 0.100 nan 8.280 nan 0.000 0.536 82 I N -0.630 120.064 120.570 0.207 0.000 2.252 82 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 82 I C 2.057 178.221 176.117 0.079 0.000 1.102 82 I CA 1.228 62.627 61.300 0.166 0.000 1.385 82 I CB -0.423 37.640 38.000 0.104 0.000 1.064 82 I HN 0.102 nan 8.210 nan 0.000 0.414 83 L N 0.195 121.445 121.223 0.045 0.000 2.217 83 L HA 0.013 4.353 4.340 -0.001 0.000 0.211 83 L C 1.785 178.702 176.870 0.078 0.000 1.107 83 L CA 0.936 55.801 54.840 0.042 0.000 0.783 83 L CB -0.770 41.307 42.059 0.029 0.000 0.919 83 L HN 0.541 nan 8.230 nan 0.000 0.442 84 G N 0.797 109.666 108.800 0.116 0.000 2.148 84 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 84 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 84 G C 0.111 175.082 174.900 0.119 0.000 0.981 84 G CA 0.568 45.732 45.100 0.107 0.000 0.670 84 G HN 0.590 nan 8.290 nan 0.000 0.528 85 E N -1.812 118.483 120.200 0.158 0.000 2.416 85 E HA 0.713 5.062 4.350 -0.001 0.000 0.280 85 E C -1.298 175.426 176.600 0.207 0.000 1.055 85 E CA -1.236 55.262 56.400 0.162 0.000 0.825 85 E CB 1.243 31.017 29.700 0.124 0.000 1.312 85 E HN 0.278 nan 8.360 nan 0.000 0.452 86 K N 1.049 121.534 120.400 0.142 0.000 2.482 86 K HA 0.272 4.591 4.320 -0.001 0.000 0.251 86 K C -1.585 175.092 176.600 0.128 0.000 0.936 86 K CA -0.521 55.761 56.287 -0.008 0.000 0.791 86 K CB 2.108 34.458 32.500 -0.250 0.000 1.213 86 K HN 0.553 nan 8.250 nan 0.000 0.428 87 E N 4.113 124.379 120.200 0.111 0.000 2.259 87 E HA 0.275 4.625 4.350 -0.001 0.000 0.281 87 E C -1.443 175.296 176.600 0.231 0.000 1.037 87 E CA -0.443 56.068 56.400 0.184 0.000 0.854 87 E CB 0.500 30.275 29.700 0.125 0.000 1.051 87 E HN 0.510 nan 8.360 nan 0.000 0.409 88 F N 6.134 126.177 119.950 0.155 0.000 2.562 88 F HA 0.250 4.777 4.527 -0.000 0.000 0.319 88 F C -0.290 175.603 175.800 0.156 0.000 1.154 88 F CA -0.756 57.293 58.000 0.082 0.000 0.931 88 F CB 1.127 40.079 39.000 -0.080 0.000 1.198 88 F HN 0.526 nan 8.300 nan 0.000 0.444 89 M N 5.038 124.435 119.600 -0.338 0.000 2.461 89 M HA -0.209 4.271 4.480 -0.001 0.000 0.203 89 M C 1.115 177.461 176.300 0.075 0.000 0.428 89 M CA 1.263 56.470 55.300 -0.154 0.000 0.509 89 M CB -2.298 30.315 32.600 0.022 0.000 1.851 89 M HN 1.362 nan 8.290 nan 0.000 0.834 90 G N -0.376 108.454 108.800 0.050 0.000 2.189 90 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.267 90 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.267 90 G C 0.134 175.111 174.900 0.128 0.000 0.975 90 G CA 0.758 45.907 45.100 0.081 0.000 0.644 90 G HN 0.529 nan 8.290 nan 0.000 0.537 91 L N 0.633 121.955 121.223 0.165 0.000 2.331 91 L HA 0.664 5.004 4.340 -0.001 0.000 0.275 91 L C 0.710 177.665 176.870 0.142 0.000 1.022 91 L CA -0.652 54.205 54.840 0.029 0.000 0.812 91 L CB 2.015 43.869 42.059 -0.341 0.000 1.257 91 L HN 0.143 nan 8.230 nan 0.000 0.435 92 S N 2.027 117.806 115.700 0.131 0.000 2.439 92 S HA 0.488 4.957 4.470 -0.001 0.000 0.282 92 S C -0.802 173.842 174.600 0.073 0.000 1.170 92 S CA -0.399 57.889 58.200 0.146 0.000 1.054 92 S CB -0.189 63.068 63.200 0.095 0.000 0.956 92 S HN 0.307 nan 8.310 nan 0.000 0.490 93 F N 4.922 124.948 119.950 0.126 0.000 2.411 93 F HA 0.442 4.969 4.527 -0.001 0.000 0.352 93 F C 0.295 176.120 175.800 0.042 0.000 1.123 93 F CA -0.845 57.202 58.000 0.079 0.000 1.044 93 F CB 1.258 40.258 39.000 -0.001 0.000 1.135 93 F HN 0.385 nan 8.300 nan 0.000 0.461 94 L N 5.247 126.563 121.223 0.154 0.000 2.455 94 L HA 0.410 4.749 4.340 -0.001 0.000 0.272 94 L C -0.099 176.852 176.870 0.135 0.000 1.174 94 L CA -0.354 54.550 54.840 0.107 0.000 0.869 94 L CB 0.197 42.284 42.059 0.047 0.000 1.130 94 L HN 0.434 nan 8.230 nan 0.000 0.474 95 V N 0.712 120.702 119.914 0.128 0.000 3.130 95 V HA 0.913 5.033 4.120 -0.001 0.000 0.310 95 V C -0.784 175.378 176.094 0.114 0.000 1.158 95 V CA -0.653 61.733 62.300 0.144 0.000 1.029 95 V CB 2.054 33.987 31.823 0.183 0.000 1.057 95 V HN 0.946 nan 8.190 nan 0.000 0.436 96 E N -0.359 119.862 120.200 0.035 0.000 2.427 96 E HA 0.381 4.730 4.350 -0.001 0.000 0.279 96 E C -1.071 175.122 176.600 -0.679 0.000 1.120 96 E CA -1.016 55.202 56.400 -0.302 0.000 0.869 96 E CB 1.433 31.041 29.700 -0.154 0.000 1.393 96 E HN 0.777 nan 8.360 nan 0.000 0.443 97 E N -0.428 119.195 120.200 -0.963 0.000 2.652 97 E HA 0.188 4.537 4.350 -0.001 0.000 0.255 97 E C 0.770 177.249 176.600 -0.202 0.000 0.952 97 E CA 2.444 58.452 56.400 -0.652 0.000 0.947 97 E CB 0.012 29.538 29.700 -0.291 0.000 0.912 97 E HN 0.834 nan 8.360 nan 0.000 0.489 98 G N 2.195 110.975 108.800 -0.033 0.000 2.195 98 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.224 98 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.224 98 G C -0.219 174.724 174.900 0.072 0.000 0.990 98 G CA -0.055 45.065 45.100 0.033 0.000 0.639 98 G HN 0.521 nan 8.290 nan 0.000 0.514 99 V N 1.407 121.387 119.914 0.110 0.000 2.531 99 V HA 0.644 4.763 4.120 -0.001 0.000 0.301 99 V C 0.075 176.314 176.094 0.240 0.000 1.034 99 V CA -1.061 61.327 62.300 0.148 0.000 0.865 99 V CB 1.683 33.571 31.823 0.108 0.000 0.995 99 V HN 0.427 nan 8.190 nan 0.000 0.424 100 F N 4.939 124.899 119.950 0.017 0.000 2.572 100 F HA 0.336 4.863 4.527 -0.001 0.000 0.370 100 F C 0.326 176.084 175.800 -0.070 0.000 1.103 100 F CA 0.228 58.202 58.000 -0.044 0.000 1.286 100 F CB 0.867 39.796 39.000 -0.119 0.000 1.105 100 F HN 0.285 nan 8.300 nan 0.000 0.583 101 V N 8.238 127.748 119.914 -0.673 0.000 2.432 101 V HA 0.200 4.320 4.120 -0.001 0.000 0.271 101 V C -1.933 173.789 176.094 -0.620 0.000 1.046 101 V CA -1.714 60.266 62.300 -0.532 0.000 0.945 101 V CB 0.606 32.114 31.823 -0.525 0.000 0.992 101 V HN 0.677 nan 8.190 nan 0.000 0.471 102 P HA 0.063 nan 4.420 nan 0.000 0.263 102 P C -0.373 176.833 177.300 -0.156 0.000 1.175 102 P CA 0.253 63.170 63.100 -0.306 0.000 0.761 102 P CB 0.382 31.763 31.700 -0.532 0.000 0.794 103 R N 5.049 125.564 120.500 0.024 0.000 2.668 103 R HA 0.304 4.644 4.340 -0.001 0.000 0.279 103 R C -1.576 174.839 176.300 0.192 0.000 0.976 103 R CA -2.331 53.813 56.100 0.074 0.000 0.978 103 R CB 0.048 30.417 30.300 0.114 0.000 1.133 103 R HN 0.315 nan 8.270 nan 0.000 0.484 104 P HA -0.177 nan 4.420 nan 0.000 0.216 104 P C 0.634 177.999 177.300 0.109 0.000 1.153 104 P CA 1.375 64.523 63.100 0.079 0.000 0.848 104 P CB 0.285 32.008 31.700 0.039 0.000 0.787 105 E N -0.077 120.210 120.200 0.146 0.000 2.267 105 E HA -0.124 4.226 4.350 -0.001 0.000 0.197 105 E C 1.578 178.373 176.600 0.324 0.000 0.998 105 E CA 1.300 57.823 56.400 0.205 0.000 0.830 105 E CB -1.850 27.948 29.700 0.164 0.000 0.751 105 E HN 0.240 nan 8.360 nan 0.000 0.491 106 T N 1.544 116.292 114.554 0.323 0.000 3.035 106 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 106 T C 1.550 176.439 174.700 0.315 0.000 1.109 106 T CA 1.007 63.339 62.100 0.387 0.000 1.119 106 T CB -0.022 69.075 68.868 0.381 0.000 0.900 106 T HN 0.324 nan 8.240 nan 0.000 0.503 107 E N 1.395 121.656 120.200 0.100 0.000 2.072 107 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 107 E C 2.202 178.738 176.600 -0.107 0.000 0.985 107 E CA 0.919 57.169 56.400 -0.250 0.000 0.801 107 E CB -0.110 29.322 29.700 -0.446 0.000 0.750 107 E HN 0.609 nan 8.360 nan 0.000 0.452 108 E N 0.850 121.040 120.200 -0.018 0.000 2.209 108 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 108 E C 2.200 178.613 176.600 -0.311 0.000 0.993 108 E CA 0.560 56.919 56.400 -0.067 0.000 0.819 108 E CB -0.105 29.675 29.700 0.132 0.000 0.745 108 E HN 0.237 nan 8.360 nan 0.000 0.477 109 L N 0.463 121.489 121.223 -0.328 0.000 2.072 109 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 109 L C 2.224 178.968 176.870 -0.210 0.000 1.079 109 L CA 0.813 55.350 54.840 -0.506 0.000 0.752 109 L CB 0.048 42.010 42.059 -0.163 0.000 0.906 109 L HN -0.035 nan 8.230 nan 0.000 0.436 110 V N 0.189 120.065 119.914 -0.062 0.000 2.427 110 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 110 V C 2.354 178.424 176.094 -0.040 0.000 1.051 110 V CA 1.969 64.271 62.300 0.002 0.000 1.048 110 V CB -0.622 31.259 31.823 0.096 0.000 0.666 110 V HN 0.500 nan 8.190 nan 0.000 0.456 111 E N 0.040 120.184 120.200 -0.093 0.000 2.106 111 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 111 E C 2.220 178.764 176.600 -0.093 0.000 0.984 111 E CA 1.084 57.426 56.400 -0.095 0.000 0.806 111 E CB -0.166 29.465 29.700 -0.114 0.000 0.750 111 E HN 0.468 nan 8.360 nan 0.000 0.458 112 L N 0.392 121.532 121.223 -0.139 0.000 2.141 112 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 112 L C 2.347 179.172 176.870 -0.075 0.000 1.094 112 L CA 0.744 55.506 54.840 -0.131 0.000 0.763 112 L CB -0.135 41.781 42.059 -0.238 0.000 0.908 112 L HN 0.137 nan 8.230 nan 0.000 0.437 113 A N -0.436 122.345 122.820 -0.065 0.000 1.930 113 A HA -0.098 4.222 4.320 -0.001 0.000 0.215 113 A C 2.115 179.704 177.584 0.010 0.000 1.176 113 A CA 0.921 52.949 52.037 -0.015 0.000 0.632 113 A CB -0.491 18.506 19.000 -0.004 0.000 0.819 113 A HN 0.371 nan 8.150 nan 0.000 0.445 114 L N -0.788 120.438 121.223 0.005 0.000 2.083 114 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 114 L C 2.565 179.436 176.870 0.002 0.000 1.083 114 L CA 1.642 56.492 54.840 0.017 0.000 0.752 114 L CB -0.449 41.620 42.059 0.017 0.000 0.899 114 L HN 0.532 nan 8.230 nan 0.000 0.433 115 E N 0.543 120.734 120.200 -0.016 0.000 2.077 115 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 115 E C 2.330 178.923 176.600 -0.011 0.000 0.989 115 E CA 1.008 57.393 56.400 -0.024 0.000 0.800 115 E CB 0.013 29.692 29.700 -0.034 0.000 0.746 115 E HN 0.444 nan 8.360 nan 0.000 0.452 116 L N 0.469 121.710 121.223 0.029 0.000 2.156 116 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 116 L C 2.288 179.230 176.870 0.119 0.000 1.095 116 L CA 0.590 55.492 54.840 0.105 0.000 0.770 116 L CB -0.184 41.965 42.059 0.149 0.000 0.914 116 L HN 0.230 nan 8.230 nan 0.000 0.439 117 I N -0.620 119.992 120.570 0.070 0.000 2.439 117 I HA -0.217 3.952 4.170 -0.001 0.000 0.251 117 I C 2.446 178.582 176.117 0.032 0.000 1.139 117 I CA 1.071 62.409 61.300 0.064 0.000 1.438 117 I CB -0.262 37.764 38.000 0.045 0.000 1.085 117 I HN 0.197 nan 8.210 nan 0.000 0.427 118 R N 0.560 121.060 120.500 -0.001 0.000 2.236 118 R HA -0.079 4.261 4.340 -0.001 0.000 0.208 118 R C 2.154 178.408 176.300 -0.077 0.000 1.036 118 R CA 0.575 56.658 56.100 -0.029 0.000 1.001 118 R CB -0.017 30.262 30.300 -0.035 0.000 0.896 118 R HN 0.326 nan 8.270 nan 0.000 0.464 119 K N 0.223 120.544 120.400 -0.132 0.000 2.020 119 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 119 K C 0.763 177.124 176.600 -0.399 0.000 1.038 119 K CA 1.092 57.180 56.287 -0.333 0.000 0.947 119 K CB 0.099 32.273 32.500 -0.543 0.000 0.744 119 K HN 0.055 nan 8.250 nan 0.000 0.442 120 Y N 0.550 120.851 120.300 0.001 0.000 2.470 120 Y HA 0.276 4.826 4.550 -0.001 0.000 0.284 120 Y C 0.779 176.681 175.900 0.003 0.000 1.188 120 Y CA 0.153 58.255 58.100 0.003 0.000 1.269 120 Y CB 0.398 38.861 38.460 0.004 0.000 1.094 120 Y HN 0.380 nan 8.280 nan 0.000 0.518 121 G N 1.691 110.539 108.800 0.080 0.000 2.393 121 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.299 121 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.299 121 G C 0.038 174.983 174.900 0.076 0.000 0.990 121 G CA 0.016 45.151 45.100 0.059 0.000 1.118 121 G HN 0.433 nan 8.290 nan 0.000 0.513 122 I N -0.854 119.771 120.570 0.091 0.000 2.588 122 I HA 0.156 4.325 4.170 -0.001 0.000 0.283 122 I C 1.464 177.603 176.117 0.038 0.000 1.119 122 I CA 0.295 61.637 61.300 0.070 0.000 1.419 122 I CB 1.008 39.053 38.000 0.075 0.000 1.394 122 I HN 0.212 nan 8.210 nan 0.000 0.562 123 K N 2.550 122.966 120.400 0.026 0.000 2.399 123 K HA 0.178 4.498 4.320 -0.001 0.000 0.196 123 K C -0.069 176.522 176.600 -0.015 0.000 1.117 123 K CA 0.367 56.660 56.287 0.011 0.000 0.965 123 K CB 0.641 33.154 32.500 0.022 0.000 0.983 123 K HN 0.551 nan 8.250 nan 0.000 0.531 124 T N 1.912 116.461 114.554 -0.009 0.000 2.815 124 T HA 0.424 4.774 4.350 -0.001 0.000 0.289 124 T C -0.732 173.947 174.700 -0.036 0.000 1.000 124 T CA -0.512 61.566 62.100 -0.037 0.000 0.958 124 T CB 1.960 70.863 68.868 0.058 0.000 0.944 124 T HN -0.242 nan 8.240 nan 0.000 0.442 125 V N 1.851 121.703 119.914 -0.103 0.000 2.960 125 V HA 0.963 5.083 4.120 -0.001 0.000 0.315 125 V C -0.279 175.775 176.094 -0.067 0.000 1.087 125 V CA -1.072 61.196 62.300 -0.054 0.000 0.982 125 V CB 2.057 33.857 31.823 -0.038 0.000 1.039 125 V HN 1.023 nan 8.190 nan 0.000 0.437 126 A N 1.333 124.156 122.820 0.006 0.000 2.386 126 A HA 0.781 5.101 4.320 -0.001 0.000 0.311 126 A C -1.435 176.164 177.584 0.025 0.000 1.068 126 A CA -0.410 51.645 52.037 0.030 0.000 0.743 126 A CB 1.606 20.664 19.000 0.097 0.000 1.258 126 A HN 0.770 nan 8.150 nan 0.000 0.429 127 D N 2.285 122.702 120.400 0.028 0.000 2.469 127 D HA 0.460 5.100 4.640 -0.001 0.000 0.251 127 D C -0.903 175.414 176.300 0.027 0.000 1.173 127 D CA -0.089 53.932 54.000 0.034 0.000 0.882 127 D CB 0.546 41.398 40.800 0.087 0.000 1.129 127 D HN 0.402 nan 8.370 nan 0.000 0.549 128 I N 2.650 123.216 120.570 -0.006 0.000 2.342 128 I HA 0.391 4.561 4.170 -0.001 0.000 0.291 128 I C 1.287 177.350 176.117 -0.091 0.000 1.010 128 I CA -0.331 60.963 61.300 -0.010 0.000 1.308 128 I CB 1.491 39.506 38.000 0.026 0.000 1.400 128 I HN 0.702 nan 8.210 nan 0.000 0.488 129 G N 3.579 112.329 108.800 -0.082 0.000 2.326 129 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.286 129 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.286 129 G C 0.698 175.529 174.900 -0.115 0.000 1.096 129 G CA 0.441 45.454 45.100 -0.146 0.000 1.003 129 G HN 0.727 nan 8.290 nan 0.000 0.503 130 T N -0.654 113.885 114.554 -0.025 0.000 2.929 130 T HA 0.249 4.598 4.350 -0.001 0.000 0.271 130 T C 2.658 177.348 174.700 -0.015 0.000 1.085 130 T CA 2.636 64.749 62.100 0.022 0.000 1.125 130 T CB -0.593 68.379 68.868 0.172 0.000 0.874 130 T HN 2.390 nan 8.240 nan 0.000 0.494 131 G N 0.648 109.438 108.800 -0.017 0.000 2.660 131 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.321 131 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.321 131 G C 1.324 176.240 174.900 0.026 0.000 1.246 131 G CA 1.717 46.815 45.100 -0.003 0.000 1.000 131 G HN 1.149 nan 8.290 nan 0.000 0.550 132 S N 0.697 116.388 115.700 -0.015 0.000 2.515 132 S HA 0.345 4.814 4.470 -0.001 0.000 0.231 132 S C 2.305 176.931 174.600 0.044 0.000 0.987 132 S CA 1.499 59.710 58.200 0.018 0.000 0.936 132 S CB 0.073 63.252 63.200 -0.034 0.000 0.766 132 S HN 2.831 nan 8.310 nan 0.000 0.528 133 G N 0.380 109.149 108.800 -0.053 0.000 2.179 133 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 133 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 133 G C 0.986 175.723 174.900 -0.273 0.000 0.990 133 G CA 0.322 45.399 45.100 -0.038 0.000 0.646 133 G HN 1.075 nan 8.290 nan 0.000 0.517 134 A N 0.400 122.754 122.820 -0.777 0.000 1.881 134 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 134 A C 2.365 179.570 177.584 -0.631 0.000 1.215 134 A CA 2.298 53.461 52.037 -1.457 0.000 0.648 134 A CB -0.527 17.358 19.000 -1.859 0.000 0.832 134 A HN 0.939 nan 8.150 nan 0.000 0.455 135 I N -0.991 119.372 120.570 -0.345 0.000 2.110 135 I HA -0.150 4.020 4.170 -0.001 0.000 0.236 135 I C 2.848 178.978 176.117 0.021 0.000 1.068 135 I CA 1.187 62.464 61.300 -0.039 0.000 1.333 135 I CB -1.098 36.895 38.000 -0.011 0.000 1.054 135 I HN 0.418 nan 8.210 nan 0.000 0.402 136 G N 0.710 109.546 108.800 0.061 0.000 2.476 136 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.218 136 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.218 136 G C 1.704 176.612 174.900 0.013 0.000 1.164 136 G CA 1.142 46.362 45.100 0.199 0.000 0.768 136 G HN 0.252 nan 8.290 nan 0.000 0.560 137 V N 0.747 120.471 119.914 -0.316 0.000 2.515 137 V HA -0.134 3.986 4.120 -0.001 0.000 0.250 137 V C 3.068 179.040 176.094 -0.204 0.000 1.058 137 V CA 2.095 64.129 62.300 -0.444 0.000 1.064 137 V CB -0.194 31.378 31.823 -0.419 0.000 0.675 137 V HN 0.360 nan 8.190 nan 0.000 0.461 138 S N -0.190 115.491 115.700 -0.031 0.000 2.387 138 S HA -0.124 4.346 4.470 -0.001 0.000 0.226 138 S C 2.012 176.560 174.600 -0.088 0.000 1.026 138 S CA 1.268 59.425 58.200 -0.072 0.000 0.972 138 S CB -0.037 63.326 63.200 0.272 0.000 0.814 138 S HN 0.391 nan 8.310 nan 0.000 0.477 139 V N 1.965 121.889 119.914 0.017 0.000 2.427 139 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 139 V C 2.586 178.669 176.094 -0.018 0.000 1.051 139 V CA 1.667 63.993 62.300 0.043 0.000 1.048 139 V CB -1.089 30.763 31.823 0.048 0.000 0.666 139 V HN 0.532 nan 8.190 nan 0.000 0.456 140 A N 0.061 122.841 122.820 -0.068 0.000 1.929 140 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 140 A C 2.214 179.708 177.584 -0.150 0.000 1.176 140 A CA 1.976 53.961 52.037 -0.087 0.000 0.628 140 A CB -0.395 18.564 19.000 -0.068 0.000 0.816 140 A HN 0.466 nan 8.150 nan 0.000 0.444 141 K N -0.836 119.383 120.400 -0.302 0.000 2.097 141 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 141 K C 0.351 176.727 176.600 -0.373 0.000 1.050 141 K CA 1.315 57.326 56.287 -0.460 0.000 0.938 141 K CB -0.368 31.622 32.500 -0.850 0.000 0.718 141 K HN 0.356 nan 8.250 nan 0.000 0.442 142 F N 0.384 120.318 119.950 -0.027 0.000 2.668 142 F HA 0.349 4.876 4.527 -0.000 0.000 0.297 142 F C 0.488 176.276 175.800 -0.021 0.000 1.124 142 F CA -0.226 57.759 58.000 -0.025 0.000 1.353 142 F CB -0.207 38.776 39.000 -0.028 0.000 0.992 142 F HN 0.055 nan 8.300 nan 0.000 0.524 143 S N -1.939 113.823 115.700 0.103 0.000 2.873 143 S HA 0.364 4.833 4.470 -0.001 0.000 0.303 143 S C -0.311 174.303 174.600 0.024 0.000 1.222 143 S CA -0.712 57.525 58.200 0.062 0.000 0.923 143 S CB 1.468 64.701 63.200 0.054 0.000 1.286 143 S HN -0.017 nan 8.310 nan 0.000 0.571 144 D N 0.735 121.144 120.400 0.015 0.000 2.431 144 D HA 0.402 5.041 4.640 -0.001 0.000 0.213 144 D C 0.721 177.016 176.300 -0.008 0.000 1.130 144 D CA 0.164 54.166 54.000 0.004 0.000 0.834 144 D CB 0.852 41.659 40.800 0.012 0.000 0.985 144 D HN 0.721 nan 8.370 nan 0.000 0.504 145 A N 1.514 124.325 122.820 -0.015 0.000 2.386 145 A HA 0.479 4.799 4.320 -0.001 0.000 0.248 145 A C 0.503 178.039 177.584 -0.080 0.000 1.082 145 A CA -0.362 51.652 52.037 -0.038 0.000 0.789 145 A CB 0.204 19.185 19.000 -0.031 0.000 1.025 145 A HN 0.298 nan 8.150 nan 0.000 0.490 146 I N -0.894 119.595 120.570 -0.135 0.000 2.525 146 I HA 0.771 4.941 4.170 -0.001 0.000 0.301 146 I C -0.917 174.964 176.117 -0.393 0.000 0.992 146 I CA -0.931 60.233 61.300 -0.227 0.000 1.162 146 I CB 1.849 39.742 38.000 -0.178 0.000 1.332 146 I HN 0.240 nan 8.210 nan 0.000 0.458 147 V N 4.872 124.514 119.914 -0.453 0.000 2.588 147 V HA 0.444 4.564 4.120 -0.001 0.000 0.304 147 V C -0.870 174.829 176.094 -0.659 0.000 1.042 147 V CA -0.348 61.676 62.300 -0.460 0.000 0.877 147 V CB 1.557 33.335 31.823 -0.075 0.000 0.996 147 V HN 0.511 nan 8.190 nan 0.000 0.425 148 F N 3.078 122.840 119.950 -0.313 0.000 2.388 148 F HA 0.811 5.338 4.527 -0.000 0.000 0.358 148 F C 0.554 176.099 175.800 -0.426 0.000 1.122 148 F CA -0.659 56.946 58.000 -0.659 0.000 1.056 148 F CB 1.515 39.835 39.000 -1.133 0.000 1.155 148 F HN 0.585 nan 8.300 nan 0.000 0.461 149 A N 2.045 124.766 122.820 -0.164 0.000 2.356 149 A HA 0.933 5.253 4.320 -0.001 0.000 0.323 149 A C -0.272 177.426 177.584 0.189 0.000 1.119 149 A CA -0.490 51.533 52.037 -0.023 0.000 0.790 149 A CB 1.421 20.331 19.000 -0.151 0.000 1.273 149 A HN 0.742 nan 8.150 nan 0.000 0.452 150 T N -1.503 113.144 114.554 0.154 0.000 2.864 150 T HA 0.771 5.120 4.350 -0.001 0.000 0.299 150 T C -1.633 173.105 174.700 0.064 0.000 1.166 150 T CA -0.599 61.592 62.100 0.152 0.000 1.007 150 T CB 2.244 71.220 68.868 0.180 0.000 1.219 150 T HN 0.697 nan 8.240 nan 0.000 0.506 151 D N 0.080 120.502 120.400 0.037 0.000 2.745 151 D HA 0.164 4.804 4.640 -0.001 0.000 0.221 151 D C 0.944 177.237 176.300 -0.011 0.000 1.237 151 D CA -0.415 53.581 54.000 -0.006 0.000 0.781 151 D CB 2.463 43.268 40.800 0.008 0.000 1.575 151 D HN 0.646 nan 8.370 nan 0.000 0.482 152 V N 0.828 120.720 119.914 -0.037 0.000 3.510 152 V HA 0.182 4.302 4.120 -0.001 0.000 0.270 152 V C 0.763 176.851 176.094 -0.010 0.000 1.201 152 V CA 0.598 62.883 62.300 -0.026 0.000 1.166 152 V CB -0.043 31.756 31.823 -0.041 0.000 0.825 152 V HN 0.318 nan 8.190 nan 0.000 0.484 153 S N -0.196 115.501 115.700 -0.006 0.000 2.451 153 S HA 0.447 4.916 4.470 -0.001 0.000 0.301 153 S C 1.098 175.709 174.600 0.018 0.000 1.116 153 S CA 0.133 58.337 58.200 0.007 0.000 1.093 153 S CB 1.765 64.970 63.200 0.008 0.000 1.017 153 S HN 0.465 nan 8.310 nan 0.000 0.482 154 S N 4.330 120.040 115.700 0.018 0.000 2.368 154 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 154 S C 1.781 176.399 174.600 0.029 0.000 1.029 154 S CA 1.168 59.381 58.200 0.022 0.000 0.988 154 S CB -0.377 62.833 63.200 0.017 0.000 0.838 154 S HN 0.794 nan 8.310 nan 0.000 0.462 155 K N 2.331 122.747 120.400 0.026 0.000 2.057 155 K HA 0.047 4.366 4.320 -0.001 0.000 0.207 155 K C 1.960 178.585 176.600 0.042 0.000 1.049 155 K CA 1.411 57.715 56.287 0.028 0.000 0.931 155 K CB -0.700 31.813 32.500 0.021 0.000 0.714 155 K HN 0.250 nan 8.250 nan 0.000 0.440 156 A N -0.048 122.799 122.820 0.044 0.000 1.873 156 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 156 A C 2.318 179.951 177.584 0.081 0.000 1.186 156 A CA 1.709 53.781 52.037 0.057 0.000 0.616 156 A CB -0.786 18.239 19.000 0.041 0.000 0.823 156 A HN 0.113 nan 8.150 nan 0.000 0.442 157 V N 0.427 120.386 119.914 0.074 0.000 2.287 157 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 157 V C 2.596 178.753 176.094 0.105 0.000 1.053 157 V CA 2.466 64.823 62.300 0.096 0.000 1.027 157 V CB -0.808 31.057 31.823 0.070 0.000 0.646 157 V HN 0.828 nan 8.190 nan 0.000 0.447 158 E N -0.013 120.233 120.200 0.076 0.000 2.058 158 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 158 E C 2.230 178.876 176.600 0.077 0.000 0.997 158 E CA 1.896 58.337 56.400 0.068 0.000 0.801 158 E CB -0.091 29.636 29.700 0.045 0.000 0.746 158 E HN 0.458 nan 8.360 nan 0.000 0.450 159 I N 1.276 121.892 120.570 0.076 0.000 2.286 159 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 159 I C 2.674 178.858 176.117 0.111 0.000 1.104 159 I CA 1.213 62.561 61.300 0.079 0.000 1.397 159 I CB -1.620 36.425 38.000 0.074 0.000 1.072 159 I HN 0.207 nan 8.210 nan 0.000 0.417 160 A N 0.782 123.692 122.820 0.149 0.000 1.908 160 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 160 A C 2.540 180.279 177.584 0.258 0.000 1.181 160 A CA 1.918 54.086 52.037 0.217 0.000 0.627 160 A CB -0.718 18.474 19.000 0.319 0.000 0.818 160 A HN 0.364 nan 8.150 nan 0.000 0.445 161 R N -0.429 120.219 120.500 0.245 0.000 2.092 161 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 161 R C 2.220 178.592 176.300 0.119 0.000 1.119 161 R CA 1.733 57.970 56.100 0.228 0.000 0.970 161 R CB -0.216 30.186 30.300 0.170 0.000 0.864 161 R HN 0.530 nan 8.270 nan 0.000 0.440 162 K N -0.069 120.376 120.400 0.075 0.000 2.097 162 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 162 K C 1.585 178.163 176.600 -0.037 0.000 1.050 162 K CA 1.341 57.638 56.287 0.018 0.000 0.938 162 K CB 0.085 32.595 32.500 0.016 0.000 0.718 162 K HN 0.193 nan 8.250 nan 0.000 0.442 163 N N 0.510 119.192 118.700 -0.029 0.000 2.270 163 N HA -0.084 4.655 4.740 -0.001 0.000 0.181 163 N C 1.563 176.976 175.510 -0.162 0.000 1.016 163 N CA 1.025 54.004 53.050 -0.119 0.000 0.870 163 N CB -0.078 38.392 38.487 -0.030 0.000 0.979 163 N HN 0.215 nan 8.380 nan 0.000 0.431 164 A N 1.139 123.879 122.820 -0.133 0.000 1.902 164 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 164 A C 2.211 179.736 177.584 -0.098 0.000 1.181 164 A CA 1.664 53.606 52.037 -0.157 0.000 0.623 164 A CB -0.463 18.554 19.000 0.029 0.000 0.818 164 A HN 0.232 nan 8.150 nan 0.000 0.443 165 E N -0.029 120.129 120.200 -0.070 0.000 2.072 165 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 165 E C 2.095 178.602 176.600 -0.155 0.000 0.985 165 E CA 1.424 57.779 56.400 -0.075 0.000 0.801 165 E CB -0.279 29.395 29.700 -0.043 0.000 0.750 165 E HN 0.488 nan 8.360 nan 0.000 0.452 166 R N -0.664 119.690 120.500 -0.244 0.000 2.139 166 R HA -0.132 4.208 4.340 -0.001 0.000 0.243 166 R C 1.215 177.138 176.300 -0.628 0.000 1.145 166 R CA 1.757 57.594 56.100 -0.438 0.000 0.976 166 R CB -0.157 29.800 30.300 -0.572 0.000 0.866 166 R HN 0.334 nan 8.270 nan 0.000 0.449 167 H N -1.749 117.188 119.070 -0.222 0.000 2.528 167 H HA 0.246 4.801 4.556 -0.001 0.000 0.282 167 H C 0.456 175.680 175.328 -0.174 0.000 1.097 167 H CA 0.452 56.364 56.048 -0.226 0.000 1.121 167 H CB 0.700 30.263 29.762 -0.331 0.000 1.590 167 H HN 0.414 nan 8.280 nan 0.000 0.553 168 G N 1.942 110.691 108.800 -0.084 0.000 2.366 168 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.299 168 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.299 168 G C 0.766 175.632 174.900 -0.057 0.000 1.020 168 G CA 0.827 45.892 45.100 -0.060 0.000 1.026 168 G HN 0.481 nan 8.290 nan 0.000 0.512 169 V N -3.862 116.010 119.914 -0.070 0.000 3.111 169 V HA 0.467 4.587 4.120 -0.001 0.000 0.343 169 V C 1.636 177.688 176.094 -0.070 0.000 1.417 169 V CA 1.134 63.385 62.300 -0.082 0.000 1.142 169 V CB 0.345 32.094 31.823 -0.124 0.000 1.114 169 V HN 0.194 nan 8.190 nan 0.000 0.520 170 S N 2.598 118.275 115.700 -0.039 0.000 2.442 170 S HA -0.159 4.310 4.470 -0.001 0.000 0.236 170 S C 1.683 176.239 174.600 -0.073 0.000 1.007 170 S CA 1.947 60.139 58.200 -0.013 0.000 0.965 170 S CB -0.291 62.928 63.200 0.032 0.000 0.773 170 S HN 0.966 nan 8.310 nan 0.000 0.504 171 D N 0.467 120.838 120.400 -0.048 0.000 2.355 171 D HA -0.051 4.589 4.640 -0.001 0.000 0.218 171 D C 1.294 177.536 176.300 -0.095 0.000 1.004 171 D CA 0.442 54.456 54.000 0.022 0.000 0.880 171 D CB -0.058 40.778 40.800 0.060 0.000 0.911 171 D HN 0.310 nan 8.370 nan 0.000 0.528 172 R N -1.418 118.893 120.500 -0.316 0.000 2.531 172 R HA 0.197 4.537 4.340 -0.001 0.000 0.316 172 R C -0.732 175.206 176.300 -0.604 0.000 0.955 172 R CA -0.392 55.479 56.100 -0.381 0.000 1.120 172 R CB 0.889 31.101 30.300 -0.147 0.000 1.361 172 R HN 0.023 nan 8.270 nan 0.000 0.534 173 F N 1.253 120.668 119.950 -0.893 0.000 2.445 173 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 173 F C -1.446 173.922 175.800 -0.721 0.000 1.125 173 F CA -1.239 56.375 58.000 -0.644 0.000 0.983 173 F CB 0.743 39.562 39.000 -0.303 0.000 1.198 173 F HN -0.244 nan 8.300 nan 0.000 0.436 174 F N 6.136 125.820 119.950 -0.443 0.000 2.493 174 F HA 0.623 5.150 4.527 -0.000 0.000 0.329 174 F C -0.540 175.122 175.800 -0.229 0.000 1.126 174 F CA -1.323 56.579 58.000 -0.162 0.000 0.937 174 F CB 1.617 40.720 39.000 0.171 0.000 1.146 174 F HN 0.251 nan 8.300 nan 0.000 0.442 175 V N 5.056 124.992 119.914 0.036 0.000 2.555 175 V HA 0.734 4.854 4.120 -0.001 0.000 0.302 175 V C -0.813 175.392 176.094 0.184 0.000 1.038 175 V CA -0.528 61.820 62.300 0.080 0.000 0.887 175 V CB 1.897 33.724 31.823 0.006 0.000 0.991 175 V HN 0.853 nan 8.190 nan 0.000 0.434 176 R N 3.968 124.576 120.500 0.179 0.000 2.725 176 R HA 0.475 4.814 4.340 -0.001 0.000 0.277 176 R C -1.192 175.114 176.300 0.010 0.000 0.987 176 R CA -0.937 55.163 56.100 0.000 0.000 0.901 176 R CB 2.421 32.541 30.300 -0.299 0.000 1.207 176 R HN 0.720 nan 8.270 nan 0.000 0.463 177 K N 0.999 121.389 120.400 -0.016 0.000 2.298 177 K HA 0.494 4.814 4.320 -0.001 0.000 0.280 177 K C -0.277 176.312 176.600 -0.019 0.000 1.032 177 K CA 0.235 56.520 56.287 -0.004 0.000 0.958 177 K CB 0.910 33.407 32.500 -0.004 0.000 0.978 177 K HN 0.801 nan 8.250 nan 0.000 0.472 178 G N 2.338 111.138 108.800 -0.001 0.000 2.356 178 G HA2 0.012 3.971 3.960 -0.001 0.000 0.300 178 G HA3 0.012 3.971 3.960 -0.001 0.000 0.300 178 G C -1.829 173.080 174.900 0.015 0.000 1.331 178 G CA -0.919 44.186 45.100 0.009 0.000 0.905 178 G HN 0.667 nan 8.290 nan 0.000 0.587 179 E N -0.499 119.727 120.200 0.043 0.000 2.202 179 E HA 0.790 5.140 4.350 -0.001 0.000 0.272 179 E C 0.294 176.972 176.600 0.129 0.000 0.951 179 E CA -0.765 55.621 56.400 -0.023 0.000 0.813 179 E CB 1.644 31.324 29.700 -0.034 0.000 1.151 179 E HN 0.795 nan 8.360 nan 0.000 0.398 180 F N 0.054 120.079 119.950 0.126 0.000 2.192 180 F HA -0.381 4.146 4.527 -0.001 0.000 0.317 180 F C 0.943 176.806 175.800 0.105 0.000 1.454 180 F CA 1.273 59.334 58.000 0.101 0.000 0.932 180 F CB -0.922 38.180 39.000 0.170 0.000 4.108 180 F HN 0.527 nan 8.300 nan 0.000 0.138 181 L N 0.384 121.807 121.223 0.334 0.000 2.910 181 L HA 0.168 4.507 4.340 -0.001 0.000 0.252 181 L C 1.493 178.559 176.870 0.327 0.000 1.195 181 L CA -0.152 54.864 54.840 0.294 0.000 1.003 181 L CB 0.004 42.190 42.059 0.211 0.000 1.328 181 L HN 0.373 nan 8.230 nan 0.000 0.540 182 E N 1.403 121.787 120.200 0.306 0.000 2.038 182 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 182 E C -0.575 176.070 176.600 0.075 0.000 1.000 182 E CA 1.395 57.902 56.400 0.178 0.000 0.803 182 E CB -1.188 28.604 29.700 0.153 0.000 0.750 182 E HN 0.402 nan 8.360 nan 0.000 0.448 183 P HA -0.101 nan 4.420 nan 0.000 0.231 183 P C 0.260 177.330 177.300 -0.383 0.000 1.158 183 P CA 0.934 63.926 63.100 -0.181 0.000 0.763 183 P CB -0.166 31.402 31.700 -0.221 0.000 0.805 184 F N -0.422 119.533 119.950 0.009 0.000 2.835 184 F HA 0.319 4.845 4.527 -0.001 0.000 0.342 184 F C 1.760 177.552 175.800 -0.013 0.000 1.202 184 F CA -0.612 57.353 58.000 -0.058 0.000 1.240 184 F CB 0.167 39.110 39.000 -0.096 0.000 1.005 184 F HN -0.296 nan 8.300 nan 0.000 0.507 185 K N 0.848 121.328 120.400 0.134 0.000 2.032 185 K HA -0.269 4.051 4.320 -0.001 0.000 0.218 185 K C 2.225 178.908 176.600 0.138 0.000 1.054 185 K CA 2.240 58.599 56.287 0.120 0.000 0.941 185 K CB -0.313 32.207 32.500 0.034 0.000 0.720 185 K HN 0.378 nan 8.250 nan 0.000 0.449 186 E N 1.526 121.768 120.200 0.069 0.000 2.114 186 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 186 E C 1.430 178.061 176.600 0.052 0.000 1.008 186 E CA 1.536 57.965 56.400 0.048 0.000 0.810 186 E CB -0.225 29.477 29.700 0.004 0.000 0.739 186 E HN 0.186 nan 8.360 nan 0.000 0.456 187 K N 0.010 120.416 120.400 0.010 0.000 2.418 187 K HA 0.012 4.332 4.320 -0.001 0.000 0.195 187 K C 1.818 178.439 176.600 0.034 0.000 1.035 187 K CA 0.265 56.497 56.287 -0.091 0.000 1.003 187 K CB -0.645 31.529 32.500 -0.543 0.000 0.793 187 K HN 0.159 nan 8.250 nan 0.000 0.494 188 F N 2.606 122.562 119.950 0.011 0.000 2.141 188 F HA -0.351 4.176 4.527 -0.001 0.000 0.300 188 F C 2.046 177.890 175.800 0.073 0.000 1.079 188 F CA 1.524 59.569 58.000 0.075 0.000 1.264 188 F CB -0.315 38.762 39.000 0.128 0.000 1.011 188 F HN 0.076 nan 8.300 nan 0.000 0.487 189 A N -0.163 122.658 122.820 0.001 0.000 1.858 189 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 189 A C 2.358 179.874 177.584 -0.113 0.000 1.190 189 A CA 2.459 54.444 52.037 -0.087 0.000 0.617 189 A CB -1.504 17.507 19.000 0.019 0.000 0.827 189 A HN 0.517 nan 8.150 nan 0.000 0.443 190 S N -0.371 115.310 115.700 -0.031 0.000 2.507 190 S HA 0.077 4.547 4.470 -0.001 0.000 0.235 190 S C 0.718 175.330 174.600 0.020 0.000 0.988 190 S CA 0.206 58.414 58.200 0.014 0.000 0.944 190 S CB -0.735 62.514 63.200 0.081 0.000 0.762 190 S HN 0.409 nan 8.310 nan 0.000 0.526 191 I N 2.750 123.305 120.570 -0.025 0.000 2.494 191 I HA 0.054 4.224 4.170 -0.001 0.000 0.289 191 I C 1.142 177.216 176.117 -0.070 0.000 1.106 191 I CA 0.061 61.360 61.300 -0.002 0.000 1.369 191 I CB 0.573 38.572 38.000 -0.003 0.000 1.410 191 I HN 0.352 nan 8.210 nan 0.000 0.523 192 E N 5.397 125.583 120.200 -0.023 0.000 2.250 192 E HA 0.089 4.439 4.350 -0.001 0.000 0.192 192 E C 0.428 177.013 176.600 -0.025 0.000 0.986 192 E CA 0.537 56.915 56.400 -0.037 0.000 0.849 192 E CB 0.563 30.253 29.700 -0.017 0.000 0.797 192 E HN 0.578 nan 8.360 nan 0.000 0.482 193 M N 1.314 120.916 119.600 0.002 0.000 2.326 193 M HA 0.398 4.878 4.480 -0.001 0.000 0.292 193 M C -1.918 174.408 176.300 0.043 0.000 1.081 193 M CA -0.458 54.855 55.300 0.023 0.000 0.919 193 M CB 1.976 34.591 32.600 0.024 0.000 1.634 193 M HN -0.128 nan 8.290 nan 0.000 0.451 194 I N 5.987 126.597 120.570 0.066 0.000 2.389 194 I HA 0.421 4.591 4.170 -0.001 0.000 0.288 194 I C -1.077 175.061 176.117 0.035 0.000 0.999 194 I CA -0.623 60.715 61.300 0.064 0.000 1.129 194 I CB 1.572 39.642 38.000 0.117 0.000 1.288 194 I HN 0.645 nan 8.210 nan 0.000 0.444 195 L N 4.937 126.170 121.223 0.015 0.000 2.322 195 L HA 0.762 5.102 4.340 -0.001 0.000 0.269 195 L C -0.095 176.762 176.870 -0.022 0.000 1.012 195 L CA -0.623 54.224 54.840 0.013 0.000 0.815 195 L CB 2.009 44.082 42.059 0.023 0.000 1.295 195 L HN 0.589 nan 8.230 nan 0.000 0.438 196 S N 1.079 116.769 115.700 -0.017 0.000 2.675 196 S HA 0.256 4.726 4.470 -0.001 0.000 0.297 196 S C -1.826 172.733 174.600 -0.069 0.000 1.035 196 S CA -0.771 57.374 58.200 -0.092 0.000 0.852 196 S CB 1.208 64.302 63.200 -0.177 0.000 1.051 196 S HN 0.684 nan 8.310 nan 0.000 0.451 197 N N 3.971 122.584 118.700 -0.146 0.000 2.851 197 N HA 0.476 5.216 4.740 -0.001 0.000 0.248 197 N C -2.470 172.830 175.510 -0.350 0.000 1.221 197 N CA -1.621 51.368 53.050 -0.102 0.000 0.847 197 N CB 1.268 39.724 38.487 -0.051 0.000 1.150 197 N HN 0.472 nan 8.380 nan 0.000 0.507 198 P HA 0.393 nan 4.420 nan 0.000 0.277 198 P C -2.857 174.072 177.300 -0.618 0.000 1.271 198 P CA -1.292 61.275 63.100 -0.888 0.000 0.795 198 P CB 0.264 30.848 31.700 -1.859 0.000 1.101 199 P HA 0.104 nan 4.420 nan 0.000 0.282 199 P C -0.813 176.357 177.300 -0.218 0.000 1.262 199 P CA 0.134 62.958 63.100 -0.459 0.000 0.773 199 P CB -0.154 31.353 31.700 -0.321 0.000 0.879 200 Y N 0.850 121.088 120.300 -0.103 0.000 2.738 200 Y HA 0.407 4.957 4.550 -0.001 0.000 0.249 200 Y C -0.437 175.515 175.900 0.086 0.000 1.153 200 Y CA -1.360 56.777 58.100 0.061 0.000 1.165 200 Y CB -0.615 37.958 38.460 0.189 0.000 1.235 200 Y HN -0.118 nan 8.280 nan 0.000 0.559 201 V N 2.337 122.307 119.914 0.094 0.000 2.546 201 V HA 0.194 4.313 4.120 -0.001 0.000 0.284 201 V C 0.356 176.618 176.094 0.281 0.000 1.050 201 V CA -0.979 61.407 62.300 0.143 0.000 0.981 201 V CB 1.324 33.094 31.823 -0.087 0.000 0.990 201 V HN 0.247 nan 8.190 nan 0.000 0.474 202 K N 2.357 122.925 120.400 0.279 0.000 2.350 202 K HA 0.106 4.425 4.320 -0.001 0.000 0.279 202 K C 1.323 178.116 176.600 0.322 0.000 1.027 202 K CA 0.325 56.765 56.287 0.254 0.000 0.969 202 K CB 0.679 33.286 32.500 0.179 0.000 0.954 202 K HN 0.882 nan 8.250 nan 0.000 0.474 203 S N 0.367 116.170 115.700 0.172 0.000 2.469 203 S HA -0.139 4.330 4.470 -0.001 0.000 0.238 203 S C 1.425 175.935 174.600 -0.150 0.000 0.998 203 S CA 1.307 59.412 58.200 -0.158 0.000 0.957 203 S CB -0.177 62.886 63.200 -0.229 0.000 0.764 203 S HN 0.604 nan 8.310 nan 0.000 0.514 204 S N 1.332 117.042 115.700 0.017 0.000 2.548 204 S HA 0.553 5.022 4.470 -0.001 0.000 0.215 204 S C 0.813 175.474 174.600 0.101 0.000 0.976 204 S CA -0.008 58.210 58.200 0.030 0.000 0.908 204 S CB -0.334 62.890 63.200 0.040 0.000 0.781 204 S HN 0.721 nan 8.310 nan 0.000 0.519 205 A N 3.183 126.110 122.820 0.178 0.000 2.477 205 A HA 0.222 4.541 4.320 -0.001 0.000 0.246 205 A C 0.336 178.060 177.584 0.234 0.000 1.078 205 A CA -0.217 51.949 52.037 0.215 0.000 0.770 205 A CB -0.217 18.925 19.000 0.236 0.000 1.011 205 A HN 0.552 nan 8.150 nan 0.000 0.494 206 H N 3.355 122.495 119.070 0.116 0.000 2.767 206 H HA 0.273 4.829 4.556 -0.001 0.000 0.316 206 H C -0.796 174.594 175.328 0.103 0.000 1.059 206 H CA 0.034 56.140 56.048 0.098 0.000 1.461 206 H CB 0.363 30.164 29.762 0.066 0.000 1.475 206 H HN 0.534 nan 8.280 nan 0.000 0.531 207 L N 8.201 129.196 121.223 -0.380 0.000 2.290 207 L HA 0.260 4.600 4.340 -0.001 0.000 0.284 207 L C -1.991 174.731 176.870 -0.247 0.000 1.078 207 L CA -1.954 52.762 54.840 -0.206 0.000 0.815 207 L CB 1.018 43.012 42.059 -0.108 0.000 1.162 207 L HN 0.504 nan 8.230 nan 0.000 0.435 208 P HA 0.048 nan 4.420 nan 0.000 0.269 208 P C 0.393 177.725 177.300 0.053 0.000 1.215 208 P CA -0.415 62.743 63.100 0.097 0.000 0.780 208 P CB 0.619 32.371 31.700 0.087 0.000 0.898 209 K N 1.862 122.323 120.400 0.101 0.000 2.144 209 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 209 K C 1.265 177.989 176.600 0.206 0.000 1.047 209 K CA 2.079 58.444 56.287 0.129 0.000 0.927 209 K CB -0.716 31.873 32.500 0.149 0.000 0.716 209 K HN 0.668 nan 8.250 nan 0.000 0.454 210 D N -0.043 120.445 120.400 0.147 0.000 2.240 210 D HA -0.093 4.547 4.640 -0.001 0.000 0.206 210 D C 1.786 178.152 176.300 0.111 0.000 0.963 210 D CA 1.015 55.107 54.000 0.154 0.000 0.863 210 D CB -0.561 40.229 40.800 -0.018 0.000 0.973 210 D HN 0.116 nan 8.370 nan 0.000 0.501 211 V N -0.793 119.133 119.914 0.021 0.000 3.141 211 V HA -0.012 4.108 4.120 -0.001 0.000 0.265 211 V C 2.462 178.553 176.094 -0.005 0.000 1.126 211 V CA 0.438 62.722 62.300 -0.027 0.000 1.141 211 V CB -0.990 30.804 31.823 -0.048 0.000 0.743 211 V HN 0.090 nan 8.190 nan 0.000 0.492 212 L N -0.979 120.236 121.223 -0.014 0.000 2.187 212 L HA -0.090 4.250 4.340 -0.001 0.000 0.213 212 L C 2.196 178.939 176.870 -0.212 0.000 1.100 212 L CA 1.895 56.645 54.840 -0.149 0.000 0.765 212 L CB -0.307 41.579 42.059 -0.288 0.000 0.904 212 L HN 0.387 nan 8.230 nan 0.000 0.437 213 F N -0.556 119.409 119.950 0.025 0.000 2.797 213 F HA 0.085 4.612 4.527 -0.001 0.000 0.302 213 F C 1.224 177.115 175.800 0.151 0.000 1.130 213 F CA -0.139 57.921 58.000 0.100 0.000 1.387 213 F CB 0.101 39.159 39.000 0.096 0.000 1.107 213 F HN 0.037 nan 8.300 nan 0.000 0.577 214 E N 0.802 121.120 120.200 0.196 0.000 2.283 214 E HA 0.217 4.567 4.350 -0.001 0.000 0.267 214 E C -2.306 174.378 176.600 0.140 0.000 1.045 214 E CA -2.311 54.200 56.400 0.186 0.000 0.884 214 E CB 0.276 30.023 29.700 0.078 0.000 1.106 214 E HN -0.177 nan 8.360 nan 0.000 0.408 215 P HA -0.042 nan 4.420 nan 0.000 0.260 215 P C -2.018 175.303 177.300 0.036 0.000 1.207 215 P CA -0.735 62.419 63.100 0.090 0.000 0.780 215 P CB 0.067 31.818 31.700 0.085 0.000 0.789 216 P HA -0.193 nan 4.420 nan 0.000 0.219 216 P C 0.657 177.980 177.300 0.039 0.000 1.146 216 P CA 1.472 64.612 63.100 0.067 0.000 0.808 216 P CB 0.175 32.020 31.700 0.242 0.000 0.779 217 E N 0.396 120.612 120.200 0.026 0.000 2.338 217 E HA -0.006 4.344 4.350 -0.001 0.000 0.197 217 E C 2.027 178.561 176.600 -0.110 0.000 1.007 217 E CA 1.104 57.500 56.400 -0.006 0.000 0.849 217 E CB -0.905 28.792 29.700 -0.005 0.000 0.774 217 E HN 0.287 nan 8.360 nan 0.000 0.506 218 A N -0.032 122.688 122.820 -0.165 0.000 2.238 218 A HA 0.208 4.528 4.320 -0.001 0.000 0.210 218 A C 1.703 178.992 177.584 -0.491 0.000 1.179 218 A CA 0.238 52.072 52.037 -0.339 0.000 0.827 218 A CB -0.024 18.802 19.000 -0.290 0.000 0.856 218 A HN 0.179 nan 8.150 nan 0.000 0.488 219 L N -2.082 118.889 121.223 -0.420 0.000 2.356 219 L HA 0.302 4.642 4.340 -0.001 0.000 0.193 219 L C 0.011 176.575 176.870 -0.510 0.000 1.087 219 L CA -0.081 54.404 54.840 -0.592 0.000 0.817 219 L CB -0.416 41.125 42.059 -0.864 0.000 1.035 219 L HN 0.228 nan 8.230 nan 0.000 0.482 220 F N 0.621 120.527 119.950 -0.073 0.000 2.443 220 F HA 0.404 4.931 4.527 -0.001 0.000 0.353 220 F C 1.078 176.877 175.800 -0.003 0.000 1.101 220 F CA -0.623 57.363 58.000 -0.023 0.000 1.226 220 F CB 0.589 39.587 39.000 -0.003 0.000 1.140 220 F HN -0.109 nan 8.300 nan 0.000 0.557 221 G N 1.310 110.260 108.800 0.249 0.000 4.637 221 G HA2 0.504 4.464 3.960 -0.001 0.000 0.294 221 G HA3 0.504 4.464 3.960 -0.001 0.000 0.294 221 G C 0.276 175.295 174.900 0.198 0.000 1.215 221 G CA -0.020 45.199 45.100 0.197 0.000 0.943 221 G HN 1.151 nan 8.290 nan 0.000 0.572 222 G N 0.451 109.355 108.800 0.174 0.000 2.728 222 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.294 222 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.294 222 G C 0.629 175.595 174.900 0.110 0.000 1.342 222 G CA -0.106 45.066 45.100 0.121 0.000 0.866 222 G HN 0.096 nan 8.290 nan 0.000 0.534 223 E N -0.347 119.899 120.200 0.077 0.000 2.153 223 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 223 E C 1.787 178.444 176.600 0.094 0.000 0.988 223 E CA 1.472 57.911 56.400 0.066 0.000 0.811 223 E CB -0.032 29.696 29.700 0.047 0.000 0.746 223 E HN 0.538 nan 8.360 nan 0.000 0.466 224 D N -0.688 119.781 120.400 0.114 0.000 2.183 224 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 224 D C 1.367 177.772 176.300 0.175 0.000 0.962 224 D CA 1.419 55.497 54.000 0.131 0.000 0.849 224 D CB 0.428 41.310 40.800 0.135 0.000 0.978 224 D HN 0.288 nan 8.370 nan 0.000 0.488 225 G N 0.423 109.348 108.800 0.209 0.000 2.175 225 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 225 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 225 G C 0.846 175.952 174.900 0.343 0.000 0.982 225 G CA 0.460 45.719 45.100 0.265 0.000 0.641 225 G HN 0.396 nan 8.290 nan 0.000 0.527 226 L N 0.278 121.699 121.223 0.331 0.000 2.857 226 L HA 0.302 4.642 4.340 -0.001 0.000 0.249 226 L C 1.560 178.669 176.870 0.399 0.000 1.172 226 L CA -0.225 54.901 54.840 0.477 0.000 0.980 226 L CB 0.223 42.517 42.059 0.392 0.000 1.299 226 L HN -0.062 nan 8.230 nan 0.000 0.535 227 D N 0.984 121.553 120.400 0.281 0.000 2.104 227 D HA -0.241 4.399 4.640 -0.001 0.000 0.194 227 D C 1.829 178.281 176.300 0.253 0.000 0.994 227 D CA 1.479 55.619 54.000 0.235 0.000 0.830 227 D CB -0.031 40.884 40.800 0.192 0.000 0.959 227 D HN 0.280 nan 8.370 nan 0.000 0.452 228 F N 0.818 120.810 119.950 0.069 0.000 2.091 228 F HA -0.333 4.194 4.527 -0.000 0.000 0.299 228 F C 2.107 177.980 175.800 0.123 0.000 1.103 228 F CA 1.593 59.618 58.000 0.042 0.000 1.228 228 F CB -0.449 38.387 39.000 -0.272 0.000 0.984 228 F HN -0.033 nan 8.300 nan 0.000 0.477 229 Y N -0.127 120.462 120.300 0.482 0.000 2.163 229 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 229 Y C 2.746 178.868 175.900 0.369 0.000 1.136 229 Y CA 1.587 59.965 58.100 0.464 0.000 1.147 229 Y CB -1.219 37.585 38.460 0.573 0.000 0.987 229 Y HN -0.066 nan 8.280 nan 0.000 0.509 230 R N 0.442 121.207 120.500 0.442 0.000 2.115 230 R HA -0.284 4.055 4.340 -0.001 0.000 0.239 230 R C 2.308 178.692 176.300 0.138 0.000 1.133 230 R CA 2.241 58.506 56.100 0.276 0.000 0.935 230 R CB -0.393 30.030 30.300 0.205 0.000 0.853 230 R HN 0.493 nan 8.270 nan 0.000 0.433 231 E N -0.617 119.611 120.200 0.045 0.000 2.077 231 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 231 E C 1.806 178.196 176.600 -0.351 0.000 0.989 231 E CA 1.290 57.602 56.400 -0.147 0.000 0.800 231 E CB -0.216 29.406 29.700 -0.130 0.000 0.746 231 E HN 0.284 nan 8.360 nan 0.000 0.452 232 F N 0.449 120.073 119.950 -0.543 0.000 2.046 232 F HA -0.189 4.337 4.527 -0.000 0.000 0.297 232 F C 1.704 177.336 175.800 -0.281 0.000 1.123 232 F CA 1.597 59.227 58.000 -0.617 0.000 1.199 232 F CB -0.572 37.980 39.000 -0.746 0.000 0.972 232 F HN 0.030 nan 8.300 nan 0.000 0.474 233 F N 0.564 120.454 119.950 -0.100 0.000 2.451 233 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 233 F C 2.533 178.236 175.800 -0.163 0.000 1.101 233 F CA 1.111 59.019 58.000 -0.152 0.000 1.436 233 F CB -1.211 37.848 39.000 0.099 0.000 1.074 233 F HN 0.116 nan 8.300 nan 0.000 0.553 234 G N -1.275 107.516 108.800 -0.015 0.000 3.088 234 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.217 234 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.217 234 G C 1.671 176.459 174.900 -0.186 0.000 1.159 234 G CA -0.121 44.941 45.100 -0.063 0.000 0.760 234 G HN 0.260 nan 8.290 nan 0.000 0.550 235 R N -1.307 119.002 120.500 -0.319 0.000 2.369 235 R HA 0.264 4.604 4.340 -0.001 0.000 0.210 235 R C -0.610 175.258 176.300 -0.720 0.000 0.881 235 R CA -0.126 55.672 56.100 -0.504 0.000 1.031 235 R CB 0.477 30.400 30.300 -0.629 0.000 1.184 235 R HN 0.294 nan 8.270 nan 0.000 0.581 236 Y N 0.122 120.113 120.300 -0.514 0.000 2.429 236 Y HA 0.237 4.786 4.550 -0.000 0.000 0.342 236 Y C -0.670 175.110 175.900 -0.201 0.000 1.004 236 Y CA -1.182 56.645 58.100 -0.455 0.000 1.075 236 Y CB 1.695 39.753 38.460 -0.670 0.000 1.214 236 Y HN -0.074 nan 8.280 nan 0.000 0.455 237 D N 0.953 121.441 120.400 0.147 0.000 2.411 237 D HA 0.089 4.729 4.640 -0.001 0.000 0.225 237 D C 0.739 177.203 176.300 0.274 0.000 1.156 237 D CA -0.192 53.916 54.000 0.180 0.000 0.874 237 D CB 0.641 41.542 40.800 0.168 0.000 1.034 237 D HN 0.632 nan 8.370 nan 0.000 0.502 238 T N 0.087 114.762 114.554 0.203 0.000 3.227 238 T HA 0.018 4.368 4.350 -0.001 0.000 0.257 238 T C 0.755 175.527 174.700 0.119 0.000 1.162 238 T CA -0.469 61.754 62.100 0.205 0.000 1.051 238 T CB -0.284 68.742 68.868 0.263 0.000 0.953 238 T HN 0.144 nan 8.240 nan 0.000 0.535 239 S N 1.334 117.089 115.700 0.092 0.000 2.552 239 S HA 0.426 4.896 4.470 -0.001 0.000 0.289 239 S C 1.589 176.192 174.600 0.006 0.000 1.304 239 S CA 0.313 58.540 58.200 0.044 0.000 1.063 239 S CB 0.020 63.245 63.200 0.042 0.000 0.848 239 S HN 0.933 nan 8.310 nan 0.000 0.499 240 G N 2.706 111.499 108.800 -0.012 0.000 2.187 240 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.261 240 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.261 240 G C -0.115 174.748 174.900 -0.061 0.000 1.000 240 G CA 0.643 45.719 45.100 -0.041 0.000 0.718 240 G HN 0.600 nan 8.290 nan 0.000 0.519 241 K N -0.872 119.505 120.400 -0.038 0.000 2.340 241 K HA 0.751 5.071 4.320 -0.001 0.000 0.244 241 K C -0.141 176.453 176.600 -0.011 0.000 0.973 241 K CA -1.052 55.215 56.287 -0.035 0.000 0.828 241 K CB 1.920 34.410 32.500 -0.016 0.000 1.226 241 K HN 0.112 nan 8.250 nan 0.000 0.437 242 I N 2.064 122.627 120.570 -0.012 0.000 2.354 242 I HA 0.294 4.464 4.170 -0.001 0.000 0.292 242 I C -0.791 175.374 176.117 0.080 0.000 0.989 242 I CA -1.098 60.205 61.300 0.006 0.000 1.188 242 I CB 1.747 39.722 38.000 -0.041 0.000 1.342 242 I HN 0.137 nan 8.210 nan 0.000 0.457 243 V N 7.162 127.154 119.914 0.130 0.000 2.444 243 V HA 0.437 4.556 4.120 -0.001 0.000 0.294 243 V C -0.618 175.570 176.094 0.156 0.000 1.022 243 V CA -0.642 61.773 62.300 0.192 0.000 0.850 243 V CB 2.045 34.096 31.823 0.380 0.000 0.992 243 V HN 0.435 nan 8.190 nan 0.000 0.426 244 L N 6.787 128.083 121.223 0.123 0.000 2.372 244 L HA 0.815 5.155 4.340 -0.001 0.000 0.274 244 L C -0.738 176.217 176.870 0.141 0.000 0.988 244 L CA -0.116 54.790 54.840 0.109 0.000 0.833 244 L CB 1.519 43.608 42.059 0.051 0.000 1.236 244 L HN 0.702 nan 8.230 nan 0.000 0.410 245 M N 3.071 122.799 119.600 0.214 0.000 2.550 245 M HA 0.461 4.941 4.480 -0.001 0.000 0.292 245 M C -0.702 175.809 176.300 0.353 0.000 1.221 245 M CA -0.628 54.829 55.300 0.262 0.000 0.873 245 M CB 2.589 35.393 32.600 0.339 0.000 1.727 245 M HN 0.625 nan 8.290 nan 0.000 0.459 246 E N 2.550 122.968 120.200 0.363 0.000 2.349 246 E HA 0.683 5.032 4.350 -0.001 0.000 0.262 246 E C -1.380 175.329 176.600 0.181 0.000 1.088 246 E CA -0.461 56.145 56.400 0.343 0.000 0.899 246 E CB 1.180 31.119 29.700 0.398 0.000 1.044 246 E HN 0.603 nan 8.360 nan 0.000 0.420 247 I N -1.298 119.152 120.570 -0.200 0.000 3.195 247 I HA 0.613 4.782 4.170 -0.001 0.000 0.313 247 I C 0.064 175.516 176.117 -1.108 0.000 1.237 247 I CA -1.383 59.571 61.300 -0.577 0.000 0.963 247 I CB 1.604 39.454 38.000 -0.250 0.000 1.278 247 I HN 0.550 nan 8.210 nan 0.000 0.460 248 G N 1.240 109.385 108.800 -1.092 0.000 2.467 248 G HA2 0.277 4.236 3.960 -0.001 0.000 0.257 248 G HA3 0.277 4.236 3.960 -0.001 0.000 0.257 248 G C 0.542 175.290 174.900 -0.254 0.000 1.227 248 G CA -0.058 44.692 45.100 -0.584 0.000 0.835 248 G HN 0.948 nan 8.290 nan 0.000 0.556 249 E N 0.441 120.575 120.200 -0.111 0.000 2.204 249 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 249 E C 0.148 176.732 176.600 -0.026 0.000 0.990 249 E CA 1.072 57.453 56.400 -0.033 0.000 0.821 249 E CB 0.175 29.880 29.700 0.007 0.000 0.750 249 E HN 0.426 nan 8.360 nan 0.000 0.477 250 D N 0.761 121.137 120.400 -0.042 0.000 2.388 250 D HA 0.041 4.681 4.640 -0.001 0.000 0.221 250 D C 0.693 176.937 176.300 -0.093 0.000 1.133 250 D CA 0.127 54.096 54.000 -0.052 0.000 0.831 250 D CB 0.551 41.343 40.800 -0.013 0.000 0.962 250 D HN 0.357 nan 8.370 nan 0.000 0.502 251 Q N -0.041 119.680 119.800 -0.131 0.000 2.282 251 Q HA 0.088 4.427 4.340 -0.001 0.000 0.206 251 Q C 2.016 177.860 176.000 -0.261 0.000 0.878 251 Q CA -0.039 55.678 55.803 -0.143 0.000 0.944 251 Q CB 1.010 29.687 28.738 -0.102 0.000 1.100 251 Q HN 0.028 nan 8.270 nan 0.000 0.509 252 V N 1.154 120.811 119.914 -0.427 0.000 2.231 252 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 252 V C 2.097 177.773 176.094 -0.697 0.000 1.054 252 V CA 2.300 64.085 62.300 -0.860 0.000 1.015 252 V CB -0.369 30.785 31.823 -1.116 0.000 0.638 252 V HN 0.302 nan 8.190 nan 0.000 0.444 253 E N -0.128 119.801 120.200 -0.451 0.000 2.085 253 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 253 E C 2.279 178.765 176.600 -0.190 0.000 0.994 253 E CA 1.203 57.427 56.400 -0.295 0.000 0.801 253 E CB -0.267 29.310 29.700 -0.205 0.000 0.743 253 E HN 0.504 nan 8.360 nan 0.000 0.453 254 E N -0.194 119.919 120.200 -0.146 0.000 2.150 254 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 254 E C 2.201 178.772 176.600 -0.047 0.000 0.985 254 E CA 0.451 56.810 56.400 -0.069 0.000 0.814 254 E CB -0.131 29.552 29.700 -0.028 0.000 0.752 254 E HN 0.337 nan 8.360 nan 0.000 0.466 255 L N 0.472 121.645 121.223 -0.083 0.000 2.156 255 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 255 L C 2.331 179.218 176.870 0.029 0.000 1.095 255 L CA 0.898 55.730 54.840 -0.013 0.000 0.770 255 L CB -0.183 41.883 42.059 0.012 0.000 0.914 255 L HN 0.021 nan 8.230 nan 0.000 0.439 256 K N 0.376 120.764 120.400 -0.021 0.000 2.211 256 K HA -0.180 4.139 4.320 -0.001 0.000 0.204 256 K C 1.707 178.301 176.600 -0.011 0.000 1.047 256 K CA 1.223 57.517 56.287 0.012 0.000 0.935 256 K CB 0.012 32.471 32.500 -0.068 0.000 0.728 256 K HN 0.321 nan 8.250 nan 0.000 0.452 257 K N 0.020 120.408 120.400 -0.020 0.000 2.444 257 K HA 0.096 4.415 4.320 -0.001 0.000 0.193 257 K C 1.506 178.109 176.600 0.004 0.000 1.024 257 K CA 0.387 56.668 56.287 -0.010 0.000 1.077 257 K CB 0.356 32.851 32.500 -0.008 0.000 0.833 257 K HN 0.132 nan 8.250 nan 0.000 0.517 258 I N -0.158 120.416 120.570 0.008 0.000 3.339 258 I HA 0.003 4.173 4.170 -0.001 0.000 0.285 258 I C 0.204 176.291 176.117 -0.050 0.000 1.201 258 I CA 0.170 61.491 61.300 0.035 0.000 1.434 258 I CB 1.169 39.243 38.000 0.122 0.000 1.152 258 I HN -0.155 nan 8.210 nan 0.000 0.443 259 V N 1.259 121.079 119.914 -0.155 0.000 2.610 259 V HA 0.342 4.462 4.120 -0.001 0.000 0.298 259 V C -0.185 175.800 176.094 -0.182 0.000 1.067 259 V CA -0.577 61.541 62.300 -0.305 0.000 0.894 259 V CB 1.840 33.120 31.823 -0.905 0.000 1.015 259 V HN 0.279 nan 8.190 nan 0.000 0.432 260 S N 4.103 119.735 115.700 -0.113 0.000 2.632 260 S HA 0.519 4.988 4.470 -0.001 0.000 0.267 260 S C -0.045 174.517 174.600 -0.063 0.000 1.276 260 S CA 0.170 58.334 58.200 -0.060 0.000 0.998 260 S CB 1.039 64.219 63.200 -0.034 0.000 0.953 260 S HN 0.997 nan 8.310 nan 0.000 0.547 261 D N -0.146 120.236 120.400 -0.030 0.000 2.716 261 D HA -0.103 4.536 4.640 -0.001 0.000 0.239 261 D C -0.768 175.502 176.300 -0.050 0.000 1.125 261 D CA 1.113 55.097 54.000 -0.025 0.000 0.681 261 D CB -1.847 38.940 40.800 -0.022 0.000 1.070 261 D HN 0.653 nan 8.370 nan 0.000 0.432 262 T N -0.658 113.861 114.554 -0.058 0.000 2.893 262 T HA 0.600 4.950 4.350 -0.001 0.000 0.291 262 T C 0.410 175.014 174.700 -0.161 0.000 1.028 262 T CA -0.623 61.378 62.100 -0.165 0.000 0.995 262 T CB 2.810 71.482 68.868 -0.327 0.000 1.051 262 T HN -0.111 nan 8.240 nan 0.000 0.470 263 V N 2.329 122.109 119.914 -0.223 0.000 2.834 263 V HA 0.636 4.756 4.120 -0.001 0.000 0.313 263 V C -0.997 174.902 176.094 -0.325 0.000 1.060 263 V CA -0.768 61.476 62.300 -0.093 0.000 0.989 263 V CB 1.195 33.016 31.823 -0.003 0.000 1.041 263 V HN 0.795 nan 8.190 nan 0.000 0.459 264 F N 2.826 122.837 119.950 0.102 0.000 2.507 264 F HA 0.644 5.171 4.527 -0.001 0.000 0.328 264 F C -0.147 175.835 175.800 0.303 0.000 1.136 264 F CA -0.461 57.639 58.000 0.166 0.000 0.930 264 F CB 1.501 40.519 39.000 0.031 0.000 1.166 264 F HN 0.154 nan 8.300 nan 0.000 0.436 265 L N 3.176 124.645 121.223 0.410 0.000 2.334 265 L HA 0.580 4.920 4.340 -0.001 0.000 0.270 265 L C -0.270 176.738 176.870 0.230 0.000 1.018 265 L CA -1.123 53.909 54.840 0.320 0.000 0.811 265 L CB 1.681 43.931 42.059 0.319 0.000 1.271 265 L HN 0.520 nan 8.230 nan 0.000 0.443 266 K N 0.398 120.822 120.400 0.040 0.000 2.095 266 K HA 0.286 4.606 4.320 -0.001 0.000 0.252 266 K C -0.803 175.803 176.600 0.009 0.000 0.977 266 K CA -0.967 55.240 56.287 -0.133 0.000 0.900 266 K CB 1.183 33.499 32.500 -0.306 0.000 1.060 266 K HN 0.417 nan 8.250 nan 0.000 0.449 267 D N 0.322 120.681 120.400 -0.068 0.000 2.312 267 D HA -0.067 4.573 4.640 -0.001 0.000 0.244 267 D C 1.213 177.534 176.300 0.035 0.000 1.328 267 D CA 0.410 54.415 54.000 0.009 0.000 0.965 267 D CB 0.640 41.412 40.800 -0.048 0.000 1.140 267 D HN 0.537 nan 8.370 nan 0.000 0.523 268 S N -0.980 114.750 115.700 0.050 0.000 2.478 268 S HA 0.073 4.542 4.470 -0.001 0.000 0.222 268 S C 1.430 176.031 174.600 0.003 0.000 1.008 268 S CA 0.492 58.709 58.200 0.028 0.000 0.928 268 S CB 0.167 63.386 63.200 0.031 0.000 0.781 268 S HN 0.414 nan 8.310 nan 0.000 0.518 269 A N 0.575 123.394 122.820 -0.002 0.000 2.278 269 A HA 0.619 4.939 4.320 -0.001 0.000 0.212 269 A C 1.702 179.266 177.584 -0.033 0.000 1.213 269 A CA 0.393 52.423 52.037 -0.012 0.000 0.840 269 A CB -1.112 17.886 19.000 -0.002 0.000 0.866 269 A HN 1.429 nan 8.150 nan 0.000 0.489 270 G N -0.407 108.359 108.800 -0.056 0.000 2.199 270 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 270 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 270 G C 0.239 175.051 174.900 -0.147 0.000 0.982 270 G CA 0.397 45.440 45.100 -0.096 0.000 0.632 270 G HN 0.489 nan 8.290 nan 0.000 0.529 271 K N 0.155 120.486 120.400 -0.115 0.000 2.154 271 K HA 0.466 4.786 4.320 -0.001 0.000 0.264 271 K C -0.210 176.285 176.600 -0.174 0.000 1.008 271 K CA -0.842 55.380 56.287 -0.108 0.000 0.937 271 K CB 0.754 33.222 32.500 -0.053 0.000 1.002 271 K HN 0.155 nan 8.250 nan 0.000 0.469 272 Y N 1.025 121.274 120.300 -0.085 0.000 2.442 272 Y HA -0.005 4.545 4.550 -0.000 0.000 0.330 272 Y C 1.566 177.343 175.900 -0.206 0.000 1.129 272 Y CA 0.545 58.589 58.100 -0.093 0.000 1.365 272 Y CB 0.779 39.192 38.460 -0.078 0.000 1.233 272 Y HN 0.611 nan 8.280 nan 0.000 0.529 273 R N 1.317 121.695 120.500 -0.202 0.000 2.635 273 R HA 0.322 4.661 4.340 -0.001 0.000 0.241 273 R C -1.616 174.160 176.300 -0.872 0.000 0.941 273 R CA 0.150 55.848 56.100 -0.670 0.000 1.014 273 R CB 0.474 30.110 30.300 -1.107 0.000 1.517 273 R HN 0.448 nan 8.270 nan 0.000 0.594 274 F N 0.900 120.939 119.950 0.148 0.000 2.576 274 F HA 0.457 4.984 4.527 -0.001 0.000 0.313 274 F C -0.807 175.018 175.800 0.043 0.000 1.078 274 F CA -1.665 56.393 58.000 0.097 0.000 0.921 274 F CB 1.656 40.700 39.000 0.073 0.000 1.232 274 F HN -0.209 nan 8.300 nan 0.000 0.459 275 L N 2.608 123.899 121.223 0.114 0.000 2.313 275 L HA 0.867 5.206 4.340 -0.001 0.000 0.283 275 L C -1.541 175.263 176.870 -0.110 0.000 1.013 275 L CA -0.828 53.850 54.840 -0.270 0.000 0.816 275 L CB 1.568 43.442 42.059 -0.308 0.000 1.236 275 L HN 0.559 nan 8.230 nan 0.000 0.419 276 L N 5.502 126.606 121.223 -0.199 0.000 2.342 276 L HA 0.655 4.995 4.340 -0.001 0.000 0.276 276 L C -1.482 175.339 176.870 -0.082 0.000 0.997 276 L CA -0.603 54.198 54.840 -0.064 0.000 0.838 276 L CB 1.495 43.545 42.059 -0.015 0.000 1.224 276 L HN 0.812 nan 8.230 nan 0.000 0.416 277 L N 5.583 126.802 121.223 -0.007 0.000 2.294 277 L HA 0.564 4.904 4.340 -0.001 0.000 0.283 277 L C -0.858 176.027 176.870 0.025 0.000 1.015 277 L CA 0.085 54.926 54.840 0.002 0.000 0.831 277 L CB 0.940 43.032 42.059 0.056 0.000 1.217 277 L HN 0.678 nan 8.230 nan 0.000 0.420 278 N N 4.732 123.431 118.700 -0.003 0.000 2.609 278 N HA 0.308 5.048 4.740 -0.001 0.000 0.234 278 N C -0.273 175.215 175.510 -0.037 0.000 1.001 278 N CA -0.155 52.877 53.050 -0.029 0.000 0.926 278 N CB 0.581 39.054 38.487 -0.023 0.000 1.130 278 N HN 0.670 nan 8.380 nan 0.000 0.510 279 R N 1.825 122.303 120.500 -0.035 0.000 2.696 279 R HA 0.199 4.538 4.340 -0.001 0.000 0.355 279 R C 0.161 176.424 176.300 -0.061 0.000 1.138 279 R CA -0.328 55.755 56.100 -0.028 0.000 1.059 279 R CB 0.655 30.961 30.300 0.010 0.000 1.380 279 R HN 0.240 nan 8.270 nan 0.000 0.578 280 R N 1.835 122.258 120.500 -0.128 0.000 2.210 280 R HA 0.121 4.461 4.340 -0.001 0.000 0.338 280 R C -0.270 175.961 176.300 -0.115 0.000 1.062 280 R CA 0.032 56.028 56.100 -0.173 0.000 0.902 280 R CB 0.592 30.663 30.300 -0.381 0.000 1.050 280 R HN 0.146 nan 8.270 nan 0.000 0.461 281 S N 0.000 115.662 115.700 -0.063 0.000 2.498 281 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 281 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 281 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517