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 2bkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVMECQTYE ELSQIAARIT ADTIKEKPDA VLGLATGGTP EGTYRQLIRL DATA SEQUENCE HQTENLSFQN ITTVNLDEYA GLSSDDPNSY HFYMNDRFFQ HIDSKPSRHF DATA SEQUENCE IPNGNADDLE AECRRYEQLV DSLGDTDIQL LGIGRNGHIG FNEPGTSFKS DATA SEQUENCE RTHVVTLNEQ TRQANARYFP SIDSVPKKAL TMGIQTILSS KRILLLISGK DATA SEQUENCE SKAEAVRKLL EGNISEDFPA SALHLHSDVT VLIDREAASL R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 K N 4.652 125.065 120.400 0.023 0.000 2.253 2 K HA 0.631 4.953 4.320 0.003 0.000 0.277 2 K C -1.671 174.933 176.600 0.007 0.000 1.053 2 K CA -0.526 55.770 56.287 0.015 0.000 0.892 2 K CB 1.187 33.693 32.500 0.010 0.000 1.102 2 K HN 0.581 nan 8.250 nan 0.000 0.469 3 V N 6.504 126.425 119.914 0.011 0.000 2.394 3 V HA 0.362 4.484 4.120 0.003 0.000 0.282 3 V C -0.160 175.936 176.094 0.003 0.000 1.031 3 V CA -0.620 61.685 62.300 0.008 0.000 0.881 3 V CB 1.193 33.026 31.823 0.017 0.000 0.982 3 V HN 0.824 nan 8.190 nan 0.000 0.451 4 M N 5.035 124.633 119.600 -0.004 0.000 2.190 4 M HA 0.495 4.977 4.480 0.003 0.000 0.312 4 M C -0.207 176.089 176.300 -0.006 0.000 0.990 4 M CA -0.508 54.788 55.300 -0.006 0.000 0.927 4 M CB 1.744 34.336 32.600 -0.014 0.000 1.571 4 M HN 0.732 nan 8.290 nan 0.000 0.427 5 E N 2.364 122.564 120.200 -0.001 0.000 2.259 5 E HA 0.410 4.762 4.350 0.003 0.000 0.281 5 E C -1.181 175.418 176.600 -0.002 0.000 1.037 5 E CA -0.586 55.815 56.400 0.002 0.000 0.854 5 E CB 0.915 30.619 29.700 0.006 0.000 1.051 5 E HN 0.629 nan 8.360 nan 0.000 0.409 6 C N 3.257 122.556 119.300 -0.002 0.000 2.376 6 C HA 0.149 4.611 4.460 0.003 0.000 0.335 6 C C 1.555 176.549 174.990 0.006 0.000 1.229 6 C CA -0.544 58.471 59.018 -0.006 0.000 1.867 6 C CB 1.019 28.748 27.740 -0.018 0.000 2.319 6 C HN 0.988 nan 8.230 nan 0.000 0.515 7 Q N 1.174 120.977 119.800 0.004 0.000 2.167 7 Q HA -0.059 4.282 4.340 0.003 0.000 0.202 7 Q C 0.836 176.851 176.000 0.024 0.000 0.970 7 Q CA 1.541 57.351 55.803 0.012 0.000 0.855 7 Q CB 0.307 29.050 28.738 0.008 0.000 0.911 7 Q HN 0.981 nan 8.270 nan 0.000 0.438 8 T N -4.877 109.694 114.554 0.028 0.000 2.843 8 T HA 0.127 4.479 4.350 0.003 0.000 0.302 8 T C -0.036 174.709 174.700 0.075 0.000 1.232 8 T CA -0.717 61.417 62.100 0.058 0.000 1.009 8 T CB 0.295 69.194 68.868 0.052 0.000 1.254 8 T HN 0.172 nan 8.240 nan 0.000 0.504 9 Y N 1.260 121.557 120.300 -0.006 0.000 2.207 9 Y HA -0.084 4.468 4.550 0.003 0.000 0.287 9 Y C 2.116 178.008 175.900 -0.014 0.000 1.156 9 Y CA 2.140 60.235 58.100 -0.009 0.000 1.182 9 Y CB -0.301 38.157 38.460 -0.003 0.000 0.979 9 Y HN 0.813 nan 8.280 nan 0.000 0.521 10 E N 0.202 120.404 120.200 0.005 0.000 2.106 10 E HA -0.194 4.158 4.350 0.003 0.000 0.192 10 E C 2.164 178.692 176.600 -0.120 0.000 0.984 10 E CA 1.478 57.833 56.400 -0.076 0.000 0.806 10 E CB -0.260 29.446 29.700 0.010 0.000 0.750 10 E HN 0.656 nan 8.360 nan 0.000 0.458 11 E N 0.427 120.581 120.200 -0.077 0.000 2.047 11 E HA -0.172 4.180 4.350 0.003 0.000 0.191 11 E C 2.089 178.622 176.600 -0.111 0.000 0.987 11 E CA 0.693 57.050 56.400 -0.073 0.000 0.799 11 E CB -0.110 29.567 29.700 -0.038 0.000 0.752 11 E HN 0.257 nan 8.360 nan 0.000 0.449 12 L N 0.630 121.769 121.223 -0.139 0.000 2.013 12 L HA -0.244 4.098 4.340 0.003 0.000 0.212 12 L C 2.337 179.065 176.870 -0.236 0.000 1.073 12 L CA 1.902 56.640 54.840 -0.171 0.000 0.753 12 L CB -0.255 41.700 42.059 -0.173 0.000 0.890 12 L HN 0.092 nan 8.230 nan 0.000 0.432 13 S N -0.909 114.579 115.700 -0.354 0.000 2.383 13 S HA -0.222 4.250 4.470 0.003 0.000 0.227 13 S C 1.791 176.268 174.600 -0.205 0.000 1.026 13 S CA 1.264 59.254 58.200 -0.349 0.000 0.981 13 S CB -0.193 62.729 63.200 -0.463 0.000 0.818 13 S HN 0.468 nan 8.310 nan 0.000 0.472 14 Q N 1.384 121.092 119.800 -0.154 0.000 2.079 14 Q HA 0.059 4.401 4.340 0.003 0.000 0.200 14 Q C 1.859 177.809 176.000 -0.083 0.000 0.974 14 Q CA 1.435 57.181 55.803 -0.095 0.000 0.840 14 Q CB -0.450 28.247 28.738 -0.068 0.000 0.898 14 Q HN 0.565 nan 8.270 nan 0.000 0.430 15 I N -0.108 120.409 120.570 -0.089 0.000 2.226 15 I HA -0.274 3.898 4.170 0.003 0.000 0.245 15 I C 2.164 178.231 176.117 -0.082 0.000 1.100 15 I CA 1.022 62.278 61.300 -0.073 0.000 1.374 15 I CB -0.491 37.469 38.000 -0.067 0.000 1.057 15 I HN 0.257 nan 8.210 nan 0.000 0.413 16 A N 0.741 123.493 122.820 -0.114 0.000 1.902 16 A HA -0.152 4.170 4.320 0.003 0.000 0.217 16 A C 2.547 180.063 177.584 -0.114 0.000 1.181 16 A CA 1.807 53.768 52.037 -0.125 0.000 0.623 16 A CB -0.834 18.061 19.000 -0.176 0.000 0.818 16 A HN 0.427 nan 8.150 nan 0.000 0.443 17 A N -0.181 122.571 122.820 -0.112 0.000 1.933 17 A HA -0.160 4.162 4.320 0.003 0.000 0.218 17 A C 2.178 179.745 177.584 -0.028 0.000 1.175 17 A CA 2.169 54.165 52.037 -0.069 0.000 0.628 17 A CB -0.429 18.540 19.000 -0.051 0.000 0.814 17 A HN 0.478 nan 8.150 nan 0.000 0.444 18 R N 0.313 120.792 120.500 -0.035 0.000 2.075 18 R HA 0.003 4.344 4.340 0.003 0.000 0.232 18 R C 1.718 178.004 176.300 -0.022 0.000 1.126 18 R CA 1.837 57.924 56.100 -0.022 0.000 0.963 18 R CB -0.817 29.468 30.300 -0.026 0.000 0.858 18 R HN 0.536 nan 8.270 nan 0.000 0.435 19 I N -0.015 120.535 120.570 -0.032 0.000 2.226 19 I HA -0.256 3.916 4.170 0.003 0.000 0.245 19 I C 1.804 177.910 176.117 -0.018 0.000 1.100 19 I CA 1.792 63.075 61.300 -0.028 0.000 1.374 19 I CB -0.407 37.569 38.000 -0.039 0.000 1.057 19 I HN 0.236 nan 8.210 nan 0.000 0.413 20 T N 0.770 115.312 114.554 -0.020 0.000 2.708 20 T HA -0.157 4.195 4.350 0.003 0.000 0.266 20 T C 2.093 176.810 174.700 0.030 0.000 1.037 20 T CA 1.444 63.549 62.100 0.008 0.000 1.146 20 T CB -0.367 68.502 68.868 0.001 0.000 0.865 20 T HN 0.472 nan 8.240 nan 0.000 0.435 21 A N 2.025 124.857 122.820 0.019 0.000 1.940 21 A HA -0.186 4.136 4.320 0.003 0.000 0.219 21 A C 2.105 179.676 177.584 -0.022 0.000 1.176 21 A CA 1.797 53.829 52.037 -0.009 0.000 0.631 21 A CB -0.707 18.286 19.000 -0.011 0.000 0.814 21 A HN 0.348 nan 8.150 nan 0.000 0.446 22 D N -0.468 119.924 120.400 -0.013 0.000 2.123 22 D HA -0.111 4.531 4.640 0.003 0.000 0.196 22 D C 2.033 178.328 176.300 -0.008 0.000 0.992 22 D CA 1.941 55.933 54.000 -0.013 0.000 0.833 22 D CB -0.671 40.123 40.800 -0.010 0.000 0.954 22 D HN 0.422 nan 8.370 nan 0.000 0.455 23 T N 0.974 115.530 114.554 0.002 0.000 2.746 23 T HA -0.064 4.288 4.350 0.003 0.000 0.267 23 T C 2.241 176.949 174.700 0.013 0.000 1.039 23 T CA 0.538 62.645 62.100 0.013 0.000 1.142 23 T CB -0.185 68.699 68.868 0.026 0.000 0.866 23 T HN 0.163 nan 8.240 nan 0.000 0.444 24 I N 0.517 121.092 120.570 0.008 0.000 2.286 24 I HA -0.151 4.021 4.170 0.003 0.000 0.248 24 I C 2.412 178.507 176.117 -0.037 0.000 1.115 24 I CA 1.372 62.665 61.300 -0.012 0.000 1.392 24 I CB -0.204 37.758 38.000 -0.064 0.000 1.065 24 I HN 0.170 nan 8.210 nan 0.000 0.418 25 K N 0.093 120.467 120.400 -0.042 0.000 2.356 25 K HA -0.078 4.243 4.320 0.003 0.000 0.195 25 K C 1.833 178.419 176.600 -0.022 0.000 1.037 25 K CA 0.272 56.534 56.287 -0.041 0.000 1.014 25 K CB 0.135 32.608 32.500 -0.046 0.000 0.815 25 K HN 0.232 nan 8.250 nan 0.000 0.507 26 E N 1.638 121.830 120.200 -0.013 0.000 2.204 26 E HA -0.127 4.225 4.350 0.003 0.000 0.194 26 E C -0.057 176.540 176.600 -0.005 0.000 0.989 26 E CA 0.918 57.313 56.400 -0.007 0.000 0.824 26 E CB 0.364 30.063 29.700 -0.002 0.000 0.756 26 E HN -0.053 nan 8.360 nan 0.000 0.477 27 K N -1.312 119.086 120.400 -0.004 0.000 2.527 27 K HA 0.263 4.585 4.320 0.003 0.000 0.260 27 K C -2.619 173.980 176.600 -0.003 0.000 0.937 27 K CA -2.103 54.184 56.287 -0.002 0.000 0.826 27 K CB 0.790 33.292 32.500 0.004 0.000 1.359 27 K HN -0.305 nan 8.250 nan 0.000 0.434 28 P HA -0.202 nan 4.420 nan 0.000 0.218 28 P C -0.515 176.784 177.300 -0.001 0.000 1.154 28 P CA 1.885 64.982 63.100 -0.004 0.000 0.872 28 P CB 0.040 31.738 31.700 -0.003 0.000 0.790 29 D N -2.681 117.722 120.400 0.005 0.000 2.772 29 D HA 0.425 5.067 4.640 0.003 0.000 0.326 29 D C -0.424 175.889 176.300 0.023 0.000 1.207 29 D CA -0.809 53.198 54.000 0.011 0.000 0.777 29 D CB -0.344 40.460 40.800 0.008 0.000 1.169 29 D HN 0.031 nan 8.370 nan 0.000 0.506 30 A N 0.192 123.031 122.820 0.032 0.000 2.366 30 A HA 0.569 4.891 4.320 0.003 0.000 0.249 30 A C 0.048 177.671 177.584 0.065 0.000 1.084 30 A CA -0.470 51.594 52.037 0.045 0.000 0.794 30 A CB 0.785 19.815 19.000 0.051 0.000 1.034 30 A HN 0.314 nan 8.150 nan 0.000 0.491 31 V N 2.582 122.536 119.914 0.068 0.000 2.357 31 V HA 0.342 4.463 4.120 0.003 0.000 0.284 31 V C -0.327 175.827 176.094 0.101 0.000 1.018 31 V CA -0.152 62.200 62.300 0.087 0.000 0.841 31 V CB 0.855 32.717 31.823 0.064 0.000 0.991 31 V HN 0.666 nan 8.190 nan 0.000 0.437 32 L N 4.430 125.740 121.223 0.145 0.000 2.296 32 L HA 0.720 5.062 4.340 0.003 0.000 0.286 32 L C 0.801 177.765 176.870 0.156 0.000 1.023 32 L CA -0.455 54.477 54.840 0.153 0.000 0.812 32 L CB 1.567 43.758 42.059 0.219 0.000 1.223 32 L HN 0.714 nan 8.230 nan 0.000 0.421 33 G N 4.251 113.115 108.800 0.105 0.000 2.325 33 G HA2 0.634 4.596 3.960 0.003 0.000 0.298 33 G HA3 0.634 4.596 3.960 0.003 0.000 0.298 33 G C -0.565 174.382 174.900 0.077 0.000 1.134 33 G CA -0.340 44.816 45.100 0.093 0.000 0.876 33 G HN 0.386 nan 8.290 nan 0.000 0.452 34 L N 1.042 122.325 121.223 0.100 0.000 2.279 34 L HA 0.897 5.239 4.340 0.003 0.000 0.262 34 L C 0.324 177.196 176.870 0.005 0.000 1.019 34 L CA -1.120 53.772 54.840 0.086 0.000 0.823 34 L CB 2.254 44.424 42.059 0.185 0.000 1.358 34 L HN 0.629 nan 8.230 nan 0.000 0.432 35 A N -0.110 122.699 122.820 -0.019 0.000 2.566 35 A HA 0.847 5.169 4.320 0.003 0.000 0.292 35 A C -0.515 176.931 177.584 -0.229 0.000 1.112 35 A CA -0.204 51.731 52.037 -0.170 0.000 0.707 35 A CB 1.982 20.879 19.000 -0.172 0.000 1.302 35 A HN 0.722 nan 8.150 nan 0.000 0.409 36 T N -2.129 112.076 114.554 -0.582 0.000 2.735 36 T HA 0.898 5.250 4.350 0.003 0.000 0.262 36 T C 0.699 174.998 174.700 -0.668 0.000 0.955 36 T CA 0.219 61.694 62.100 -1.040 0.000 1.022 36 T CB 0.928 68.579 68.868 -2.028 0.000 1.455 36 T HN 2.758 nan 8.240 nan 0.000 0.583 37 G N -0.949 107.422 108.800 -0.716 0.000 2.685 37 G HA2 0.227 4.189 3.960 0.003 0.000 0.387 37 G HA3 0.227 4.189 3.960 0.003 0.000 0.387 37 G C 0.719 175.660 174.900 0.067 0.000 1.324 37 G CA 0.011 44.986 45.100 -0.207 0.000 0.878 37 G HN 1.519 nan 8.290 nan 0.000 0.527 38 G N -1.395 107.512 108.800 0.178 0.000 2.408 38 G HA2 0.111 4.073 3.960 0.003 0.000 0.217 38 G HA3 0.111 4.073 3.960 0.003 0.000 0.217 38 G C 1.867 176.874 174.900 0.177 0.000 1.150 38 G CA 2.477 47.708 45.100 0.218 0.000 0.776 38 G HN 1.293 nan 8.290 nan 0.000 0.542 39 T N 2.030 116.669 114.554 0.141 0.000 2.708 39 T HA -0.075 4.277 4.350 0.003 0.000 0.266 39 T C -0.057 174.750 174.700 0.179 0.000 1.037 39 T CA 1.500 63.704 62.100 0.173 0.000 1.146 39 T CB -0.832 68.091 68.868 0.092 0.000 0.865 39 T HN 0.341 nan 8.240 nan 0.000 0.435 40 P HA 0.174 nan 4.420 nan 0.000 0.253 40 P C 0.826 178.111 177.300 -0.026 0.000 1.260 40 P CA 0.447 63.493 63.100 -0.091 0.000 0.800 40 P CB 0.031 31.602 31.700 -0.215 0.000 1.162 41 E N 0.526 120.842 120.200 0.193 0.000 2.077 41 E HA -0.122 4.230 4.350 0.003 0.000 0.193 41 E C 2.256 178.929 176.600 0.121 0.000 0.989 41 E CA 1.471 57.995 56.400 0.207 0.000 0.800 41 E CB -0.682 29.134 29.700 0.193 0.000 0.746 41 E HN 0.311 nan 8.360 nan 0.000 0.452 42 G N 0.579 109.458 108.800 0.132 0.000 2.422 42 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 42 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 42 G C 1.615 176.430 174.900 -0.142 0.000 1.146 42 G CA 1.246 46.334 45.100 -0.019 0.000 0.769 42 G HN 0.183 nan 8.290 nan 0.000 0.547 43 T N 0.435 114.840 114.554 -0.249 0.000 2.746 43 T HA -0.126 4.226 4.350 0.003 0.000 0.267 43 T C 2.089 176.605 174.700 -0.307 0.000 1.039 43 T CA 1.303 63.208 62.100 -0.325 0.000 1.142 43 T CB -0.323 68.271 68.868 -0.456 0.000 0.866 43 T HN 0.342 nan 8.240 nan 0.000 0.444 44 Y N 1.549 121.748 120.300 -0.169 0.000 2.181 44 Y HA -0.025 4.527 4.550 0.003 0.000 0.288 44 Y C 2.624 178.477 175.900 -0.079 0.000 1.146 44 Y CA 0.595 58.568 58.100 -0.210 0.000 1.164 44 Y CB -0.450 37.856 38.460 -0.257 0.000 0.982 44 Y HN 0.084 nan 8.280 nan 0.000 0.515 45 R N -0.232 120.307 120.500 0.065 0.000 2.091 45 R HA -0.188 4.154 4.340 0.003 0.000 0.238 45 R C 2.090 178.406 176.300 0.027 0.000 1.136 45 R CA 1.472 57.586 56.100 0.023 0.000 0.959 45 R CB -0.254 30.050 30.300 0.006 0.000 0.856 45 R HN 0.363 nan 8.270 nan 0.000 0.437 46 Q N 0.497 120.300 119.800 0.004 0.000 2.172 46 Q HA -0.045 4.297 4.340 0.003 0.000 0.200 46 Q C 2.263 178.309 176.000 0.076 0.000 0.964 46 Q CA 0.970 56.781 55.803 0.013 0.000 0.855 46 Q CB -0.103 28.613 28.738 -0.037 0.000 0.918 46 Q HN 0.394 nan 8.270 nan 0.000 0.444 47 L N 0.070 121.359 121.223 0.110 0.000 2.046 47 L HA -0.159 4.183 4.340 0.003 0.000 0.208 47 L C 2.310 179.401 176.870 0.368 0.000 1.077 47 L CA 0.906 55.904 54.840 0.263 0.000 0.747 47 L CB -0.353 41.894 42.059 0.315 0.000 0.896 47 L HN 0.161 nan 8.230 nan 0.000 0.432 48 I N -1.032 119.700 120.570 0.270 0.000 2.286 48 I HA -0.269 3.903 4.170 0.003 0.000 0.248 48 I C 2.723 178.970 176.117 0.217 0.000 1.115 48 I CA 0.903 62.343 61.300 0.233 0.000 1.392 48 I CB -0.352 37.701 38.000 0.088 0.000 1.065 48 I HN 0.218 nan 8.210 nan 0.000 0.418 49 R N 0.700 121.282 120.500 0.137 0.000 2.081 49 R HA -0.112 4.229 4.340 0.003 0.000 0.235 49 R C 2.271 178.649 176.300 0.129 0.000 1.131 49 R CA 1.318 57.477 56.100 0.099 0.000 0.960 49 R CB -0.685 29.648 30.300 0.054 0.000 0.856 49 R HN 0.408 nan 8.270 nan 0.000 0.436 50 L N -0.573 120.750 121.223 0.166 0.000 2.131 50 L HA -0.188 4.154 4.340 0.003 0.000 0.210 50 L C 2.486 179.483 176.870 0.211 0.000 1.092 50 L CA 1.199 56.130 54.840 0.153 0.000 0.759 50 L CB -0.607 41.535 42.059 0.137 0.000 0.903 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 H N 0.496 119.691 119.070 0.208 0.000 2.387 51 H HA -0.185 4.373 4.556 0.003 0.000 0.299 51 H C 2.206 177.609 175.328 0.124 0.000 1.099 51 H CA 1.912 58.100 56.048 0.233 0.000 1.315 51 H CB 0.136 30.127 29.762 0.381 0.000 1.380 51 H HN 0.407 nan 8.280 nan 0.000 0.513 52 Q N -1.252 118.582 119.800 0.057 0.000 2.134 52 Q HA -0.013 4.329 4.340 0.003 0.000 0.195 52 Q C 2.299 178.292 176.000 -0.013 0.000 0.958 52 Q CA 1.580 57.359 55.803 -0.039 0.000 0.840 52 Q CB 0.173 28.910 28.738 -0.001 0.000 0.918 52 Q HN 0.610 nan 8.270 nan 0.000 0.467 53 T N -1.703 112.864 114.554 0.022 0.000 3.035 53 T HA 0.072 4.424 4.350 0.003 0.000 0.259 53 T C 1.261 175.968 174.700 0.012 0.000 1.078 53 T CA 0.505 62.613 62.100 0.014 0.000 1.132 53 T CB 0.154 69.034 68.868 0.019 0.000 0.900 53 T HN 0.133 nan 8.240 nan 0.000 0.480 54 E N 0.861 121.075 120.200 0.024 0.000 2.693 54 E HA 0.227 4.579 4.350 0.003 0.000 0.214 54 E C -0.138 176.469 176.600 0.012 0.000 0.990 54 E CA -0.450 55.959 56.400 0.015 0.000 1.047 54 E CB 0.187 29.897 29.700 0.017 0.000 1.039 54 E HN 0.277 nan 8.360 nan 0.000 0.475 55 N N 1.475 120.181 118.700 0.010 0.000 2.721 55 N HA -0.198 4.544 4.740 0.003 0.000 0.249 55 N C -0.822 174.709 175.510 0.036 0.000 1.072 55 N CA 0.194 53.246 53.050 0.004 0.000 0.710 55 N CB -1.102 37.380 38.487 -0.008 0.000 0.993 55 N HN 0.190 nan 8.380 nan 0.000 0.547 56 L N 0.414 121.680 121.223 0.073 0.000 2.418 56 L HA 0.355 4.697 4.340 0.003 0.000 0.274 56 L C 0.401 177.280 176.870 0.014 0.000 1.135 56 L CA 0.234 55.062 54.840 -0.020 0.000 0.870 56 L CB 0.807 42.815 42.059 -0.085 0.000 1.154 56 L HN 0.220 nan 8.230 nan 0.000 0.462 57 S N 4.231 119.865 115.700 -0.110 0.000 2.489 57 S HA 0.480 4.952 4.470 0.003 0.000 0.291 57 S C 0.206 174.644 174.600 -0.269 0.000 1.151 57 S CA -0.505 57.676 58.200 -0.032 0.000 1.082 57 S CB 0.347 63.560 63.200 0.022 0.000 1.019 57 S HN 0.486 nan 8.310 nan 0.000 0.492 58 F N 2.704 122.646 119.950 -0.013 0.000 2.647 58 F HA 0.313 4.842 4.527 0.003 0.000 0.300 58 F C 1.930 177.703 175.800 -0.046 0.000 1.106 58 F CA -0.402 57.576 58.000 -0.036 0.000 1.313 58 F CB 0.002 38.936 39.000 -0.110 0.000 1.007 58 F HN 0.600 nan 8.300 nan 0.000 0.536 59 Q N 0.447 120.303 119.800 0.093 0.000 2.135 59 Q HA -0.162 4.180 4.340 0.003 0.000 0.204 59 Q C 1.152 177.156 176.000 0.007 0.000 0.981 59 Q CA 1.295 57.124 55.803 0.043 0.000 0.856 59 Q CB -0.076 28.679 28.738 0.029 0.000 0.902 59 Q HN 0.379 nan 8.270 nan 0.000 0.425 60 N N 0.400 119.106 118.700 0.010 0.000 2.203 60 N HA 0.133 4.875 4.740 0.003 0.000 0.207 60 N C 0.389 175.898 175.510 -0.001 0.000 1.130 60 N CA 0.032 53.079 53.050 -0.006 0.000 0.861 60 N CB 0.561 39.045 38.487 -0.004 0.000 1.005 60 N HN 0.333 nan 8.380 nan 0.000 0.507 61 I N -0.770 119.814 120.570 0.023 0.000 2.823 61 I HA 0.290 4.462 4.170 0.003 0.000 0.290 61 I C -0.266 175.837 176.117 -0.024 0.000 1.091 61 I CA 0.018 61.349 61.300 0.052 0.000 1.365 61 I CB 0.881 38.986 38.000 0.174 0.000 1.427 61 I HN -0.280 nan 8.210 nan 0.000 0.583 62 T N 3.055 117.624 114.554 0.026 0.000 2.863 62 T HA 0.588 4.940 4.350 0.003 0.000 0.285 62 T C -0.178 174.599 174.700 0.128 0.000 1.009 62 T CA -0.522 61.589 62.100 0.018 0.000 0.989 62 T CB 1.675 70.602 68.868 0.098 0.000 1.004 62 T HN 0.924 nan 8.240 nan 0.000 0.455 63 T N -1.086 113.568 114.554 0.166 0.000 2.907 63 T HA 0.786 5.138 4.350 0.003 0.000 0.292 63 T C -1.097 173.807 174.700 0.341 0.000 1.043 63 T CA -0.821 61.461 62.100 0.303 0.000 1.003 63 T CB 1.752 70.908 68.868 0.479 0.000 1.084 63 T HN 0.433 nan 8.240 nan 0.000 0.483 64 V N 2.487 122.581 119.914 0.300 0.000 2.588 64 V HA 0.498 4.620 4.120 0.003 0.000 0.304 64 V C -0.710 175.549 176.094 0.275 0.000 1.042 64 V CA -0.937 61.548 62.300 0.307 0.000 0.877 64 V CB 1.765 33.689 31.823 0.168 0.000 0.996 64 V HN 1.015 nan 8.190 nan 0.000 0.425 65 N N 4.256 123.142 118.700 0.309 0.000 2.508 65 N HA 0.385 5.127 4.740 0.003 0.000 0.285 65 N C 0.897 176.489 175.510 0.137 0.000 1.144 65 N CA -0.491 52.660 53.050 0.168 0.000 0.978 65 N CB 2.176 40.714 38.487 0.084 0.000 1.180 65 N HN 0.597 nan 8.380 nan 0.000 0.484 66 L N 0.511 121.740 121.223 0.010 0.000 2.046 66 L HA -0.174 4.167 4.340 0.003 0.000 0.208 66 L C 0.087 176.913 176.870 -0.073 0.000 1.077 66 L CA 1.461 56.277 54.840 -0.040 0.000 0.747 66 L CB -0.323 41.645 42.059 -0.152 0.000 0.896 66 L HN 0.709 nan 8.230 nan 0.000 0.432 67 D N -3.386 116.954 120.400 -0.099 0.000 2.671 67 D HA 0.512 5.154 4.640 0.003 0.000 0.273 67 D C -0.940 175.393 176.300 0.054 0.000 1.264 67 D CA -0.770 53.188 54.000 -0.070 0.000 0.788 67 D CB 1.433 42.142 40.800 -0.152 0.000 1.324 67 D HN -0.150 nan 8.370 nan 0.000 0.424 68 E N -1.135 119.083 120.200 0.030 0.000 2.390 68 E HA 0.405 4.756 4.350 0.003 0.000 0.280 68 E C -1.898 174.646 176.600 -0.092 0.000 0.992 68 E CA -0.643 55.751 56.400 -0.011 0.000 0.790 68 E CB 1.142 30.874 29.700 0.053 0.000 1.248 68 E HN 0.467 nan 8.360 nan 0.000 0.447 69 Y N 1.284 121.515 120.300 -0.115 0.000 2.411 69 Y HA 0.476 5.028 4.550 0.003 0.000 0.333 69 Y C 0.791 176.652 175.900 -0.066 0.000 1.186 69 Y CA 0.007 58.037 58.100 -0.117 0.000 1.381 69 Y CB 1.264 39.630 38.460 -0.155 0.000 1.273 69 Y HN 0.561 nan 8.280 nan 0.000 0.546 70 A N 2.019 124.902 122.820 0.104 0.000 2.409 70 A HA 0.470 4.791 4.320 0.003 0.000 0.262 70 A C 1.141 178.743 177.584 0.031 0.000 1.113 70 A CA 0.337 52.399 52.037 0.042 0.000 0.790 70 A CB -0.643 18.361 19.000 0.006 0.000 1.046 70 A HN 1.361 nan 8.150 nan 0.000 0.496 71 G N 1.157 109.971 108.800 0.024 0.000 2.157 71 G HA2 -0.167 3.795 3.960 0.003 0.000 0.239 71 G HA3 -0.167 3.795 3.960 0.003 0.000 0.239 71 G C -0.067 174.838 174.900 0.009 0.000 0.982 71 G CA 0.225 45.329 45.100 0.007 0.000 0.650 71 G HN 0.760 nan 8.290 nan 0.000 0.527 72 L N 2.128 123.371 121.223 0.033 0.000 2.295 72 L HA 0.590 4.932 4.340 0.003 0.000 0.285 72 L C 1.162 178.046 176.870 0.022 0.000 1.035 72 L CA -0.369 54.490 54.840 0.031 0.000 0.806 72 L CB 1.696 43.794 42.059 0.064 0.000 1.214 72 L HN 0.374 nan 8.230 nan 0.000 0.426 73 S N 0.182 115.880 115.700 -0.002 0.000 2.632 73 S HA 0.117 4.589 4.470 0.003 0.000 0.267 73 S C 1.139 175.717 174.600 -0.037 0.000 1.276 73 S CA -0.223 57.957 58.200 -0.032 0.000 0.998 73 S CB 1.472 64.657 63.200 -0.026 0.000 0.953 73 S HN 0.718 nan 8.310 nan 0.000 0.547 74 S N 0.009 115.637 115.700 -0.120 0.000 2.474 74 S HA -0.136 4.336 4.470 0.003 0.000 0.235 74 S C 1.065 175.722 174.600 0.096 0.000 0.997 74 S CA 0.870 59.004 58.200 -0.110 0.000 0.949 74 S CB -0.687 62.334 63.200 -0.300 0.000 0.766 74 S HN 0.898 nan 8.310 nan 0.000 0.517 75 D N 0.587 121.027 120.400 0.066 0.000 2.339 75 D HA 0.032 4.674 4.640 0.003 0.000 0.217 75 D C -0.036 176.284 176.300 0.034 0.000 1.050 75 D CA -0.219 53.851 54.000 0.117 0.000 0.856 75 D CB -0.484 40.357 40.800 0.068 0.000 0.922 75 D HN 0.303 nan 8.370 nan 0.000 0.518 76 D N 2.122 122.515 120.400 -0.012 0.000 2.390 76 D HA 0.024 4.666 4.640 0.003 0.000 0.249 76 D C -1.339 174.773 176.300 -0.314 0.000 1.144 76 D CA -1.583 52.346 54.000 -0.119 0.000 0.880 76 D CB 2.180 42.944 40.800 -0.059 0.000 1.182 76 D HN -0.053 nan 8.370 nan 0.000 0.451 77 P HA -0.070 nan 4.420 nan 0.000 0.228 77 P C 0.505 177.443 177.300 -0.603 0.000 1.151 77 P CA 0.647 63.037 63.100 -1.182 0.000 0.770 77 P CB 0.454 31.641 31.700 -0.856 0.000 0.786 78 N N -0.285 118.210 118.700 -0.342 0.000 2.280 78 N HA 0.022 4.763 4.740 0.003 0.000 0.192 78 N C 0.574 176.086 175.510 0.004 0.000 1.109 78 N CA 0.163 53.050 53.050 -0.273 0.000 0.855 78 N CB 0.276 38.374 38.487 -0.648 0.000 0.974 78 N HN 0.214 nan 8.380 nan 0.000 0.482 79 S N -0.528 115.225 115.700 0.087 0.000 2.585 79 S HA 0.153 4.625 4.470 0.003 0.000 0.273 79 S C 1.105 175.929 174.600 0.373 0.000 1.339 79 S CA -0.522 57.806 58.200 0.213 0.000 1.028 79 S CB 0.511 63.843 63.200 0.221 0.000 0.906 79 S HN 0.217 nan 8.310 nan 0.000 0.528 80 Y N 0.122 120.559 120.300 0.229 0.000 2.457 80 Y HA -0.089 4.463 4.550 0.003 0.000 0.292 80 Y C 2.413 178.385 175.900 0.120 0.000 1.125 80 Y CA 0.815 58.969 58.100 0.091 0.000 1.254 80 Y CB -0.273 38.136 38.460 -0.085 0.000 1.012 80 Y HN 0.799 nan 8.280 nan 0.000 0.555 81 H N -0.792 118.438 119.070 0.267 0.000 2.290 81 H HA -0.235 4.323 4.556 0.002 0.000 0.298 81 H C 1.913 177.351 175.328 0.183 0.000 1.087 81 H CA 2.460 58.634 56.048 0.210 0.000 1.291 81 H CB -0.593 29.282 29.762 0.190 0.000 1.369 81 H HN 0.309 nan 8.280 nan 0.000 0.492 82 F N -0.002 120.084 119.950 0.227 0.000 2.102 82 F HA -0.294 4.235 4.527 0.003 0.000 0.298 82 F C 2.380 178.217 175.800 0.062 0.000 1.105 82 F CA 1.491 59.559 58.000 0.112 0.000 1.239 82 F CB -0.597 38.457 39.000 0.090 0.000 0.991 82 F HN 0.202 nan 8.300 nan 0.000 0.474 83 Y N 0.265 120.683 120.300 0.197 0.000 2.081 83 Y HA -0.363 4.189 4.550 0.003 0.000 0.280 83 Y C 2.341 178.056 175.900 -0.308 0.000 1.163 83 Y CA 2.226 60.314 58.100 -0.020 0.000 1.135 83 Y CB -0.278 38.185 38.460 0.006 0.000 0.970 83 Y HN 0.018 nan 8.280 nan 0.000 0.498 84 M N 0.044 119.591 119.600 -0.089 0.000 2.159 84 M HA -0.211 4.271 4.480 0.003 0.000 0.263 84 M C 1.930 177.632 176.300 -0.997 0.000 1.063 84 M CA 1.660 56.572 55.300 -0.647 0.000 1.110 84 M CB -1.549 30.601 32.600 -0.751 0.000 1.374 84 M HN 0.383 nan 8.290 nan 0.000 0.411 85 N N 0.429 118.782 118.700 -0.579 0.000 2.142 85 N HA -0.181 4.561 4.740 0.003 0.000 0.186 85 N C 1.377 176.595 175.510 -0.486 0.000 1.023 85 N CA 1.543 54.341 53.050 -0.421 0.000 0.852 85 N CB 0.021 38.396 38.487 -0.187 0.000 0.998 85 N HN 0.303 nan 8.380 nan 0.000 0.424 86 D N -0.346 119.722 120.400 -0.554 0.000 2.103 86 D HA -0.029 4.613 4.640 0.003 0.000 0.199 86 D C 1.695 177.793 176.300 -0.337 0.000 0.978 86 D CA 0.969 54.670 54.000 -0.498 0.000 0.829 86 D CB 0.222 40.682 40.800 -0.567 0.000 0.981 86 D HN 0.009 nan 8.370 nan 0.000 0.464 87 R N -1.038 119.189 120.500 -0.455 0.000 2.193 87 R HA 0.064 4.405 4.340 0.003 0.000 0.213 87 R C 1.166 177.374 176.300 -0.154 0.000 1.055 87 R CA 0.523 56.396 56.100 -0.378 0.000 0.995 87 R CB -0.291 29.554 30.300 -0.758 0.000 0.893 87 R HN 0.327 nan 8.270 nan 0.000 0.459 88 F N -1.552 118.086 119.950 -0.519 0.000 1.964 88 F HA 0.145 4.674 4.527 0.003 0.000 0.248 88 F C 1.297 176.899 175.800 -0.330 0.000 1.051 88 F CA -0.484 57.232 58.000 -0.473 0.000 1.221 88 F CB -0.490 38.021 39.000 -0.814 0.000 1.497 88 F HN -0.279 nan 8.300 nan 0.000 0.653 89 F N 2.438 122.085 119.950 -0.504 0.000 2.171 89 F HA -0.144 4.385 4.527 0.003 0.000 0.300 89 F C 2.665 178.174 175.800 -0.484 0.000 1.090 89 F CA 1.523 59.136 58.000 -0.645 0.000 1.293 89 F CB -1.696 36.961 39.000 -0.573 0.000 1.013 89 F HN 0.294 nan 8.300 nan 0.000 0.486 90 Q N -0.592 119.022 119.800 -0.310 0.000 2.364 90 Q HA -0.177 4.165 4.340 0.003 0.000 0.209 90 Q C 1.071 176.816 176.000 -0.426 0.000 0.977 90 Q CA 1.746 57.309 55.803 -0.399 0.000 0.885 90 Q CB -0.605 27.801 28.738 -0.553 0.000 0.941 90 Q HN 0.451 nan 8.270 nan 0.000 0.464 91 H N 0.366 119.326 119.070 -0.184 0.000 2.586 91 H HA 0.324 4.882 4.556 0.003 0.000 0.273 91 H C 0.852 176.078 175.328 -0.169 0.000 0.997 91 H CA 0.279 56.252 56.048 -0.125 0.000 1.177 91 H CB 0.519 30.227 29.762 -0.090 0.000 1.471 91 H HN 0.441 nan 8.280 nan 0.000 0.538 92 I N -1.363 119.040 120.570 -0.279 0.000 3.108 92 I HA 0.287 4.459 4.170 0.003 0.000 0.312 92 I C 0.047 176.008 176.117 -0.261 0.000 1.095 92 I CA -1.092 59.879 61.300 -0.549 0.000 1.000 92 I CB 2.300 39.609 38.000 -1.151 0.000 1.229 92 I HN -0.256 nan 8.210 nan 0.000 0.454 93 D N 1.462 121.764 120.400 -0.163 0.000 2.706 93 D HA 0.094 4.736 4.640 0.003 0.000 0.236 93 D C 0.345 176.649 176.300 0.007 0.000 1.231 93 D CA -0.270 53.739 54.000 0.016 0.000 0.828 93 D CB -0.258 40.641 40.800 0.164 0.000 1.015 93 D HN 0.623 nan 8.370 nan 0.000 0.484 94 S N -0.259 115.409 115.700 -0.053 0.000 2.634 94 S HA 0.294 4.766 4.470 0.003 0.000 0.261 94 S C 0.409 174.933 174.600 -0.126 0.000 1.271 94 S CA -0.797 57.363 58.200 -0.067 0.000 0.985 94 S CB 1.269 64.431 63.200 -0.063 0.000 0.968 94 S HN -0.049 nan 8.310 nan 0.000 0.568 95 K N 1.643 121.916 120.400 -0.212 0.000 2.267 95 K HA 0.299 4.621 4.320 0.003 0.000 0.282 95 K C -2.037 174.346 176.600 -0.363 0.000 1.078 95 K CA -2.396 53.758 56.287 -0.223 0.000 0.903 95 K CB 0.801 33.189 32.500 -0.186 0.000 1.111 95 K HN 0.370 nan 8.250 nan 0.000 0.475 96 P HA -0.177 nan 4.420 nan 0.000 0.219 96 P C 1.079 178.184 177.300 -0.324 0.000 1.146 96 P CA 1.184 64.145 63.100 -0.231 0.000 0.808 96 P CB 0.255 31.883 31.700 -0.120 0.000 0.779 97 S N -1.289 114.238 115.700 -0.290 0.000 2.515 97 S HA -0.027 4.445 4.470 0.003 0.000 0.231 97 S C 1.574 175.865 174.600 -0.516 0.000 0.987 97 S CA 0.461 58.488 58.200 -0.289 0.000 0.936 97 S CB -0.630 62.479 63.200 -0.152 0.000 0.766 97 S HN 0.094 nan 8.310 nan 0.000 0.528 98 R N 0.925 121.038 120.500 -0.645 0.000 2.427 98 R HA 0.212 4.554 4.340 0.003 0.000 0.262 98 R C -0.531 175.151 176.300 -1.030 0.000 0.943 98 R CA -0.053 55.591 56.100 -0.761 0.000 1.081 98 R CB -0.008 30.040 30.300 -0.420 0.000 1.166 98 R HN 0.546 nan 8.270 nan 0.000 0.534 99 H N 0.238 118.788 119.070 -0.868 0.000 2.556 99 H HA 0.255 4.813 4.556 0.003 0.000 0.310 99 H C -0.539 174.391 175.328 -0.663 0.000 1.057 99 H CA -0.385 55.218 56.048 -0.742 0.000 1.264 99 H CB 0.351 29.439 29.762 -1.123 0.000 1.404 99 H HN -0.106 nan 8.280 nan 0.000 0.462 100 F N 3.621 123.651 119.950 0.133 0.000 2.482 100 F HA 0.509 5.039 4.527 0.005 0.000 0.331 100 F C 0.299 176.261 175.800 0.269 0.000 1.115 100 F CA -0.680 57.434 58.000 0.190 0.000 0.955 100 F CB 1.545 40.628 39.000 0.139 0.000 1.136 100 F HN 0.238 nan 8.300 nan 0.000 0.452 101 I N 3.094 123.899 120.570 0.393 0.000 2.722 101 I HA 0.377 4.549 4.170 0.003 0.000 0.295 101 I C -2.706 173.409 176.117 -0.004 0.000 1.161 101 I CA -2.499 58.858 61.300 0.095 0.000 1.032 101 I CB 2.460 40.267 38.000 -0.322 0.000 1.244 101 I HN 0.266 nan 8.210 nan 0.000 0.421 102 P HA 0.012 nan 4.420 nan 0.000 0.266 102 P C -0.801 176.519 177.300 0.032 0.000 1.195 102 P CA -0.137 62.708 63.100 -0.425 0.000 0.768 102 P CB 0.356 31.714 31.700 -0.571 0.000 0.838 103 N N 1.916 120.675 118.700 0.098 0.000 2.482 103 N HA 0.119 4.860 4.740 0.003 0.000 0.242 103 N C 1.487 177.048 175.510 0.085 0.000 1.100 103 N CA 0.075 53.221 53.050 0.159 0.000 0.946 103 N CB -0.291 38.274 38.487 0.130 0.000 1.227 103 N HN 0.449 nan 8.380 nan 0.000 0.508 104 G N 2.622 111.482 108.800 0.100 0.000 2.498 104 G HA2 -0.218 3.744 3.960 0.003 0.000 0.219 104 G HA3 -0.218 3.744 3.960 0.003 0.000 0.219 104 G C 0.989 175.912 174.900 0.037 0.000 1.119 104 G CA 0.224 45.362 45.100 0.063 0.000 0.766 104 G HN 0.668 nan 8.290 nan 0.000 0.552 105 N N -0.050 118.665 118.700 0.025 0.000 2.273 105 N HA 0.455 5.197 4.740 0.003 0.000 0.231 105 N C 0.743 176.263 175.510 0.016 0.000 1.134 105 N CA -0.431 52.625 53.050 0.010 0.000 0.856 105 N CB 0.282 38.764 38.487 -0.009 0.000 1.068 105 N HN 0.250 nan 8.380 nan 0.000 0.510 106 A N 0.104 122.941 122.820 0.028 0.000 2.445 106 A HA 0.045 4.367 4.320 0.003 0.000 0.242 106 A C 0.703 178.301 177.584 0.023 0.000 1.075 106 A CA -0.077 51.979 52.037 0.032 0.000 0.777 106 A CB 0.345 19.371 19.000 0.043 0.000 1.013 106 A HN 0.290 nan 8.150 nan 0.000 0.493 107 D N -0.083 120.331 120.400 0.022 0.000 2.144 107 D HA -0.052 4.590 4.640 0.003 0.000 0.199 107 D C 0.037 176.349 176.300 0.019 0.000 0.984 107 D CA 1.640 55.651 54.000 0.018 0.000 0.834 107 D CB 0.189 40.999 40.800 0.017 0.000 0.955 107 D HN 0.571 nan 8.370 nan 0.000 0.465 108 D N -0.123 120.291 120.400 0.024 0.000 2.464 108 D HA 0.140 4.782 4.640 0.003 0.000 0.243 108 D C 1.164 177.482 176.300 0.030 0.000 1.104 108 D CA -0.245 53.770 54.000 0.025 0.000 0.883 108 D CB 0.886 41.702 40.800 0.026 0.000 1.050 108 D HN -0.027 nan 8.370 nan 0.000 0.524 109 L N 2.358 123.596 121.223 0.026 0.000 2.093 109 L HA -0.086 4.256 4.340 0.003 0.000 0.208 109 L C 2.154 179.046 176.870 0.036 0.000 1.085 109 L CA 0.817 55.674 54.840 0.027 0.000 0.755 109 L CB -0.049 42.021 42.059 0.019 0.000 0.904 109 L HN 0.402 nan 8.230 nan 0.000 0.435 110 E N 0.478 120.701 120.200 0.038 0.000 2.085 110 E HA -0.235 4.117 4.350 0.003 0.000 0.194 110 E C 2.308 178.939 176.600 0.053 0.000 0.994 110 E CA 1.303 57.732 56.400 0.048 0.000 0.801 110 E CB -0.157 29.569 29.700 0.043 0.000 0.743 110 E HN 0.508 nan 8.360 nan 0.000 0.453 111 A N 1.552 124.400 122.820 0.046 0.000 1.933 111 A HA -0.232 4.090 4.320 0.003 0.000 0.218 111 A C 2.081 179.702 177.584 0.062 0.000 1.175 111 A CA 1.743 53.809 52.037 0.048 0.000 0.628 111 A CB -0.387 18.637 19.000 0.040 0.000 0.814 111 A HN 0.170 nan 8.150 nan 0.000 0.444 112 E N -0.088 120.149 120.200 0.062 0.000 2.077 112 E HA -0.174 4.178 4.350 0.003 0.000 0.193 112 E C 1.825 178.489 176.600 0.105 0.000 0.989 112 E CA 1.863 58.311 56.400 0.079 0.000 0.800 112 E CB -0.887 28.850 29.700 0.062 0.000 0.746 112 E HN 0.541 nan 8.360 nan 0.000 0.452 113 C N 0.499 119.853 119.300 0.089 0.000 2.429 113 C HA -0.017 4.445 4.460 0.003 0.000 0.277 113 C C 2.604 177.678 174.990 0.140 0.000 1.262 113 C CA 0.985 60.072 59.018 0.117 0.000 1.733 113 C CB -0.980 26.820 27.740 0.099 0.000 2.010 113 C HN 0.457 nan 8.230 nan 0.000 0.483 114 R N 0.468 121.029 120.500 0.101 0.000 2.073 114 R HA -0.089 4.253 4.340 0.003 0.000 0.234 114 R C 2.447 178.793 176.300 0.078 0.000 1.134 114 R CA 1.220 57.369 56.100 0.081 0.000 0.952 114 R CB -0.332 30.002 30.300 0.057 0.000 0.850 114 R HN 0.588 nan 8.270 nan 0.000 0.433 115 R N -0.596 119.955 120.500 0.086 0.000 2.096 115 R HA -0.170 4.172 4.340 0.003 0.000 0.235 115 R C 2.091 178.443 176.300 0.087 0.000 1.127 115 R CA 1.382 57.525 56.100 0.072 0.000 0.968 115 R CB -0.358 29.990 30.300 0.080 0.000 0.861 115 R HN 0.282 nan 8.270 nan 0.000 0.440 116 Y N 1.726 122.031 120.300 0.008 0.000 2.200 116 Y HA -0.216 4.335 4.550 0.002 0.000 0.290 116 Y C 2.397 178.288 175.900 -0.015 0.000 1.137 116 Y CA 1.742 59.841 58.100 -0.002 0.000 1.163 116 Y CB -0.049 38.430 38.460 0.031 0.000 0.988 116 Y HN -0.023 nan 8.280 nan 0.000 0.518 117 E N 0.274 120.534 120.200 0.100 0.000 2.085 117 E HA -0.256 4.096 4.350 0.003 0.000 0.194 117 E C 2.057 178.619 176.600 -0.063 0.000 0.994 117 E CA 1.992 58.404 56.400 0.019 0.000 0.801 117 E CB -0.204 29.538 29.700 0.069 0.000 0.743 117 E HN 0.613 nan 8.360 nan 0.000 0.453 118 Q N -0.529 119.242 119.800 -0.048 0.000 2.124 118 Q HA -0.119 4.222 4.340 0.003 0.000 0.202 118 Q C 2.163 178.082 176.000 -0.135 0.000 0.977 118 Q CA 1.285 57.047 55.803 -0.068 0.000 0.850 118 Q CB -0.210 28.506 28.738 -0.037 0.000 0.901 118 Q HN 0.294 nan 8.270 nan 0.000 0.429 119 L N 0.025 121.124 121.223 -0.207 0.000 2.017 119 L HA -0.153 4.189 4.340 0.003 0.000 0.208 119 L C 2.042 178.690 176.870 -0.370 0.000 1.073 119 L CA 1.546 56.184 54.840 -0.336 0.000 0.745 119 L CB -0.562 41.213 42.059 -0.474 0.000 0.894 119 L HN 0.005 nan 8.230 nan 0.000 0.432 120 V N 0.082 119.759 119.914 -0.395 0.000 2.343 120 V HA -0.333 3.789 4.120 0.003 0.000 0.247 120 V C 2.352 178.345 176.094 -0.169 0.000 1.051 120 V CA 2.052 64.173 62.300 -0.298 0.000 1.036 120 V CB -0.916 30.744 31.823 -0.272 0.000 0.654 120 V HN 0.628 nan 8.190 nan 0.000 0.451 121 D N 0.521 120.842 120.400 -0.131 0.000 2.123 121 D HA -0.200 4.442 4.640 0.003 0.000 0.196 121 D C 2.258 178.508 176.300 -0.084 0.000 0.992 121 D CA 1.586 55.537 54.000 -0.082 0.000 0.833 121 D CB -0.114 40.651 40.800 -0.058 0.000 0.954 121 D HN 0.530 nan 8.370 nan 0.000 0.455 122 S N -0.370 115.265 115.700 -0.109 0.000 2.423 122 S HA -0.106 4.365 4.470 0.003 0.000 0.231 122 S C 2.039 176.582 174.600 -0.095 0.000 1.014 122 S CA 0.536 58.677 58.200 -0.097 0.000 0.965 122 S CB -0.662 62.471 63.200 -0.113 0.000 0.785 122 S HN 0.399 nan 8.310 nan 0.000 0.495 123 L N 0.936 122.087 121.223 -0.119 0.000 2.465 123 L HA 0.222 4.564 4.340 0.003 0.000 0.224 123 L C 1.903 178.747 176.870 -0.043 0.000 1.145 123 L CA 0.468 55.259 54.840 -0.081 0.000 0.834 123 L CB -0.995 41.008 42.059 -0.093 0.000 0.944 123 L HN 0.629 nan 8.230 nan 0.000 0.451 124 G N 0.076 108.850 108.800 -0.044 0.000 2.137 124 G HA2 -0.232 3.730 3.960 0.003 0.000 0.237 124 G HA3 -0.232 3.730 3.960 0.003 0.000 0.237 124 G C -0.073 174.816 174.900 -0.017 0.000 1.002 124 G CA -0.027 45.058 45.100 -0.025 0.000 0.702 124 G HN 0.420 nan 8.290 nan 0.000 0.515 125 D N -2.044 118.339 120.400 -0.028 0.000 5.703 125 D HA -0.124 4.518 4.640 0.003 0.000 0.317 125 D C 0.754 177.056 176.300 0.003 0.000 2.508 125 D CA 1.675 55.666 54.000 -0.015 0.000 1.333 125 D CB -1.381 39.420 40.800 0.001 0.000 1.145 125 D HN 1.420 nan 8.370 nan 0.000 1.293 126 T N -2.245 112.320 114.554 0.018 0.000 2.907 126 T HA 0.437 4.789 4.350 0.003 0.000 0.284 126 T C 0.691 175.413 174.700 0.037 0.000 1.004 126 T CA -0.619 61.501 62.100 0.033 0.000 1.063 126 T CB 1.485 70.376 68.868 0.038 0.000 0.992 126 T HN 0.241 nan 8.240 nan 0.000 0.483 127 D N 0.660 121.084 120.400 0.041 0.000 2.194 127 D HA 0.163 4.805 4.640 0.003 0.000 0.204 127 D C 0.540 176.862 176.300 0.036 0.000 0.964 127 D CA 0.886 54.909 54.000 0.038 0.000 0.846 127 D CB 0.480 41.302 40.800 0.037 0.000 0.962 127 D HN 0.520 nan 8.370 nan 0.000 0.490 128 I N 0.028 120.619 120.570 0.034 0.000 2.827 128 I HA 0.137 4.309 4.170 0.003 0.000 0.298 128 I C -1.865 174.257 176.117 0.007 0.000 1.235 128 I CA -0.661 60.648 61.300 0.014 0.000 1.021 128 I CB 2.589 40.595 38.000 0.010 0.000 1.259 128 I HN -0.362 nan 8.210 nan 0.000 0.427 129 Q N 5.873 125.655 119.800 -0.029 0.000 2.309 129 Q HA 0.522 4.864 4.340 0.003 0.000 0.270 129 Q C -1.972 173.986 176.000 -0.070 0.000 1.023 129 Q CA -0.419 55.361 55.803 -0.038 0.000 0.758 129 Q CB 1.694 30.401 28.738 -0.052 0.000 1.247 129 Q HN 0.588 nan 8.270 nan 0.000 0.455 130 L N 4.381 125.566 121.223 -0.064 0.000 2.380 130 L HA 0.476 4.818 4.340 0.003 0.000 0.273 130 L C -0.554 176.253 176.870 -0.105 0.000 1.138 130 L CA 0.478 55.259 54.840 -0.098 0.000 0.832 130 L CB 0.547 42.534 42.059 -0.120 0.000 1.124 130 L HN 0.665 nan 8.230 nan 0.000 0.454 131 L N 1.747 122.900 121.223 -0.117 0.000 2.376 131 L HA 0.800 5.141 4.340 0.003 0.000 0.258 131 L C 0.285 177.089 176.870 -0.110 0.000 1.013 131 L CA -0.673 54.095 54.840 -0.119 0.000 0.822 131 L CB 2.142 44.129 42.059 -0.121 0.000 1.388 131 L HN 0.669 nan 8.230 nan 0.000 0.413 132 G N 0.463 109.199 108.800 -0.106 0.000 2.667 132 G HA2 0.764 4.726 3.960 0.003 0.000 0.310 132 G HA3 0.764 4.726 3.960 0.003 0.000 0.310 132 G C -1.640 173.208 174.900 -0.086 0.000 1.259 132 G CA -0.503 44.548 45.100 -0.081 0.000 1.019 132 G HN 0.492 nan 8.290 nan 0.000 0.496 133 I N -0.150 120.363 120.570 -0.094 0.000 2.582 133 I HA 0.597 4.769 4.170 0.003 0.000 0.292 133 I C 0.688 176.651 176.117 -0.257 0.000 1.066 133 I CA -0.808 60.395 61.300 -0.161 0.000 1.053 133 I CB 1.798 39.722 38.000 -0.128 0.000 1.241 133 I HN 0.685 nan 8.210 nan 0.000 0.421 134 G N 5.020 113.462 108.800 -0.597 0.000 2.606 134 G HA2 0.197 4.159 3.960 0.003 0.000 0.252 134 G HA3 0.197 4.159 3.960 0.003 0.000 0.252 134 G C 0.556 175.250 174.900 -0.345 0.000 1.206 134 G CA -0.401 44.193 45.100 -0.844 0.000 0.861 134 G HN 0.801 nan 8.290 nan 0.000 0.561 135 R N 0.204 120.599 120.500 -0.176 0.000 2.139 135 R HA -0.150 4.192 4.340 0.003 0.000 0.243 135 R C 1.706 178.012 176.300 0.010 0.000 1.145 135 R CA 1.671 57.749 56.100 -0.036 0.000 0.976 135 R CB -0.019 30.289 30.300 0.014 0.000 0.866 135 R HN 0.691 nan 8.270 nan 0.000 0.449 136 N N -0.704 117.977 118.700 -0.031 0.000 2.322 136 N HA 0.041 4.783 4.740 0.003 0.000 0.194 136 N C 0.825 176.304 175.510 -0.053 0.000 1.126 136 N CA 0.816 53.898 53.050 0.053 0.000 0.845 136 N CB 0.822 39.365 38.487 0.094 0.000 0.976 136 N HN 0.260 nan 8.380 nan 0.000 0.475 137 G N 0.357 108.979 108.800 -0.297 0.000 2.176 137 G HA2 -0.304 3.658 3.960 0.003 0.000 0.253 137 G HA3 -0.304 3.658 3.960 0.003 0.000 0.253 137 G C 0.021 174.605 174.900 -0.527 0.000 0.979 137 G CA 0.279 44.845 45.100 -0.889 0.000 0.641 137 G HN 0.924 nan 8.290 nan 0.000 0.530 138 H N -0.142 118.806 119.070 -0.203 0.000 2.852 138 H HA 0.527 5.085 4.556 0.003 0.000 0.362 138 H C 0.532 175.781 175.328 -0.131 0.000 1.122 138 H CA 0.331 56.314 56.048 -0.109 0.000 1.419 138 H CB 0.998 30.768 29.762 0.013 0.000 1.401 138 H HN 0.770 nan 8.280 nan 0.000 0.609 139 I N -1.107 119.533 120.570 0.117 0.000 2.582 139 I HA 0.558 4.730 4.170 0.003 0.000 0.292 139 I C 0.693 176.803 176.117 -0.012 0.000 1.066 139 I CA -0.323 60.987 61.300 0.018 0.000 1.053 139 I CB 2.134 40.085 38.000 -0.081 0.000 1.241 139 I HN 0.975 nan 8.210 nan 0.000 0.421 140 G N 4.765 113.501 108.800 -0.106 0.000 2.634 140 G HA2 -0.321 3.641 3.960 0.003 0.000 0.309 140 G HA3 -0.321 3.641 3.960 0.003 0.000 0.309 140 G C -0.138 174.525 174.900 -0.395 0.000 1.265 140 G CA 0.927 45.870 45.100 -0.261 0.000 0.998 140 G HN 0.785 nan 8.290 nan 0.000 0.551 141 F N 2.117 121.971 119.950 -0.161 0.000 2.850 141 F HA 0.321 4.850 4.527 0.002 0.000 0.306 141 F C 0.983 176.687 175.800 -0.161 0.000 1.162 141 F CA -0.615 57.224 58.000 -0.267 0.000 1.327 141 F CB 0.393 39.246 39.000 -0.245 0.000 0.953 141 F HN 0.084 nan 8.300 nan 0.000 0.507 142 N N 2.725 121.474 118.700 0.080 0.000 2.421 142 N HA 0.040 4.782 4.740 0.003 0.000 0.260 142 N C 0.123 175.720 175.510 0.146 0.000 1.173 142 N CA 0.210 53.346 53.050 0.143 0.000 0.960 142 N CB 0.574 39.150 38.487 0.148 0.000 1.273 142 N HN 0.318 nan 8.380 nan 0.000 0.497 143 E N 1.799 122.083 120.200 0.140 0.000 2.342 143 E HA 0.286 4.638 4.350 0.003 0.000 0.257 143 E C -2.153 174.531 176.600 0.140 0.000 1.150 143 E CA -1.753 54.732 56.400 0.142 0.000 0.926 143 E CB 0.105 29.867 29.700 0.103 0.000 1.074 143 E HN 0.222 nan 8.360 nan 0.000 0.449 144 P HA -0.046 nan 4.420 nan 0.000 0.261 144 P C 0.565 177.928 177.300 0.105 0.000 1.173 144 P CA 1.350 64.525 63.100 0.125 0.000 0.760 144 P CB 0.202 31.977 31.700 0.124 0.000 0.783 145 G N 1.326 110.184 108.800 0.097 0.000 2.176 145 G HA2 -0.197 3.765 3.960 0.003 0.000 0.232 145 G HA3 -0.197 3.765 3.960 0.003 0.000 0.232 145 G C 0.247 175.187 174.900 0.066 0.000 0.986 145 G CA -0.101 45.037 45.100 0.064 0.000 0.643 145 G HN 0.590 nan 8.290 nan 0.000 0.522 146 T N 1.453 116.074 114.554 0.111 0.000 2.869 146 T HA 0.509 4.860 4.350 0.003 0.000 0.295 146 T C 0.751 175.525 174.700 0.124 0.000 0.987 146 T CA 0.712 62.883 62.100 0.119 0.000 1.109 146 T CB 1.556 70.531 68.868 0.178 0.000 0.932 146 T HN 0.684 nan 8.240 nan 0.000 0.518 147 S N 2.052 117.790 115.700 0.063 0.000 2.560 147 S HA 0.090 4.562 4.470 0.003 0.000 0.284 147 S C 1.005 175.758 174.600 0.255 0.000 1.327 147 S CA -0.639 57.603 58.200 0.070 0.000 1.055 147 S CB -0.101 63.108 63.200 0.015 0.000 0.868 147 S HN 0.485 nan 8.310 nan 0.000 0.506 148 F N 3.105 123.067 119.950 0.020 0.000 2.546 148 F HA 0.104 4.633 4.527 0.002 0.000 0.298 148 F C 1.949 177.762 175.800 0.022 0.000 1.120 148 F CA 0.739 58.757 58.000 0.030 0.000 1.456 148 F CB -0.542 38.483 39.000 0.041 0.000 1.088 148 F HN 0.643 nan 8.300 nan 0.000 0.572 149 K N 0.215 120.726 120.400 0.186 0.000 2.404 149 K HA 0.067 4.388 4.320 0.003 0.000 0.194 149 K C 0.898 177.531 176.600 0.055 0.000 1.023 149 K CA 0.069 56.414 56.287 0.098 0.000 1.094 149 K CB 0.072 32.610 32.500 0.064 0.000 0.841 149 K HN 0.129 nan 8.250 nan 0.000 0.523 150 S N 1.114 116.842 115.700 0.048 0.000 2.568 150 S HA 0.160 4.632 4.470 0.003 0.000 0.282 150 S C 0.345 174.963 174.600 0.030 0.000 1.338 150 S CA -0.484 57.698 58.200 -0.031 0.000 1.045 150 S CB 1.220 64.348 63.200 -0.120 0.000 0.873 150 S HN 0.072 nan 8.310 nan 0.000 0.516 151 R N 0.351 120.870 120.500 0.032 0.000 3.055 151 R HA 0.485 4.827 4.340 0.003 0.000 0.231 151 R C -0.132 176.299 176.300 0.219 0.000 1.443 151 R CA -0.831 55.329 56.100 0.101 0.000 1.063 151 R CB 0.144 30.485 30.300 0.069 0.000 1.514 151 R HN 0.721 nan 8.270 nan 0.000 0.510 152 T N 2.806 117.484 114.554 0.207 0.000 2.902 152 T HA 0.116 4.468 4.350 0.003 0.000 0.301 152 T C 0.096 174.960 174.700 0.274 0.000 1.012 152 T CA 0.448 62.693 62.100 0.240 0.000 1.151 152 T CB -0.246 68.763 68.868 0.236 0.000 0.946 152 T HN 0.529 nan 8.240 nan 0.000 0.542 153 H N -0.559 118.550 119.070 0.064 0.000 3.014 153 H HA 0.462 5.020 4.556 0.003 0.000 0.337 153 H C -1.578 173.776 175.328 0.042 0.000 1.320 153 H CA -1.042 55.037 56.048 0.051 0.000 1.128 153 H CB 0.278 30.069 29.762 0.049 0.000 1.862 153 H HN 0.306 nan 8.280 nan 0.000 0.536 154 V N 2.047 121.988 119.914 0.046 0.000 2.498 154 V HA 0.398 4.520 4.120 0.003 0.000 0.279 154 V C 0.743 176.824 176.094 -0.022 0.000 1.048 154 V CA -0.429 61.856 62.300 -0.025 0.000 0.967 154 V CB 0.808 32.642 31.823 0.019 0.000 0.988 154 V HN 0.636 nan 8.190 nan 0.000 0.473 155 V N 1.605 121.464 119.914 -0.092 0.000 2.914 155 V HA 0.849 4.971 4.120 0.003 0.000 0.314 155 V C -0.065 175.989 176.094 -0.067 0.000 1.084 155 V CA -0.595 61.670 62.300 -0.057 0.000 0.963 155 V CB 2.096 33.851 31.823 -0.113 0.000 1.025 155 V HN 0.887 nan 8.190 nan 0.000 0.432 156 T N 1.602 116.131 114.554 -0.041 0.000 2.744 156 T HA 0.648 5.000 4.350 0.003 0.000 0.291 156 T C -0.126 174.522 174.700 -0.087 0.000 0.957 156 T CA -0.544 61.518 62.100 -0.063 0.000 1.002 156 T CB 0.615 69.464 68.868 -0.032 0.000 0.919 156 T HN 0.734 nan 8.240 nan 0.000 0.468 157 L N 3.441 124.576 121.223 -0.147 0.000 2.453 157 L HA 0.219 4.561 4.340 0.003 0.000 0.272 157 L C 0.797 177.613 176.870 -0.090 0.000 1.182 157 L CA -0.598 54.134 54.840 -0.181 0.000 0.858 157 L CB 0.034 41.934 42.059 -0.265 0.000 1.120 157 L HN 0.665 nan 8.230 nan 0.000 0.474 158 N N 1.831 120.503 118.700 -0.047 0.000 2.444 158 N HA -0.003 4.739 4.740 0.003 0.000 0.255 158 N C 0.975 176.483 175.510 -0.003 0.000 1.255 158 N CA -0.305 52.745 53.050 0.001 0.000 0.933 158 N CB 0.645 39.162 38.487 0.051 0.000 1.143 158 N HN 0.474 nan 8.380 nan 0.000 0.453 159 E N 0.829 121.032 120.200 0.004 0.000 2.118 159 E HA -0.240 4.112 4.350 0.003 0.000 0.195 159 E C 1.322 177.935 176.600 0.021 0.000 0.992 159 E CA 1.061 57.460 56.400 -0.001 0.000 0.804 159 E CB 0.021 29.720 29.700 -0.001 0.000 0.741 159 E HN 0.597 nan 8.360 nan 0.000 0.458 160 Q N 0.041 119.870 119.800 0.048 0.000 2.135 160 Q HA -0.132 4.210 4.340 0.003 0.000 0.204 160 Q C 1.941 178.004 176.000 0.106 0.000 0.981 160 Q CA 1.846 57.693 55.803 0.073 0.000 0.856 160 Q CB 0.075 28.866 28.738 0.089 0.000 0.902 160 Q HN 0.193 nan 8.270 nan 0.000 0.425 161 T N 0.034 114.661 114.554 0.122 0.000 2.737 161 T HA -0.085 4.267 4.350 0.003 0.000 0.265 161 T C 1.634 176.402 174.700 0.113 0.000 1.038 161 T CA 1.106 63.307 62.100 0.169 0.000 1.144 161 T CB -0.106 68.830 68.868 0.114 0.000 0.866 161 T HN 0.302 nan 8.240 nan 0.000 0.434 162 R N 0.946 121.459 120.500 0.023 0.000 2.081 162 R HA -0.100 4.242 4.340 0.003 0.000 0.235 162 R C 2.693 178.992 176.300 -0.001 0.000 1.131 162 R CA 1.328 57.411 56.100 -0.030 0.000 0.960 162 R CB -0.320 29.923 30.300 -0.096 0.000 0.856 162 R HN 0.481 nan 8.270 nan 0.000 0.436 163 Q N 0.541 120.351 119.800 0.016 0.000 2.096 163 Q HA -0.185 4.157 4.340 0.003 0.000 0.204 163 Q C 1.997 178.026 176.000 0.048 0.000 0.982 163 Q CA 1.871 57.687 55.803 0.021 0.000 0.850 163 Q CB -0.071 28.681 28.738 0.024 0.000 0.901 163 Q HN 0.393 nan 8.270 nan 0.000 0.422 164 A N 0.713 123.587 122.820 0.090 0.000 1.929 164 A HA -0.128 4.194 4.320 0.003 0.000 0.216 164 A C 1.605 179.274 177.584 0.141 0.000 1.176 164 A CA 1.443 53.547 52.037 0.111 0.000 0.628 164 A CB -0.312 18.783 19.000 0.158 0.000 0.816 164 A HN 0.430 nan 8.150 nan 0.000 0.444 165 N N 0.120 118.954 118.700 0.223 0.000 2.412 165 N HA 0.143 4.884 4.740 0.003 0.000 0.184 165 N C 1.513 177.240 175.510 0.361 0.000 1.101 165 N CA 0.868 54.150 53.050 0.387 0.000 0.881 165 N CB -0.278 38.541 38.487 0.554 0.000 0.969 165 N HN 0.434 nan 8.380 nan 0.000 0.459 166 A N 1.927 124.843 122.820 0.160 0.000 2.024 166 A HA -0.216 4.106 4.320 0.003 0.000 0.220 166 A C 2.118 179.788 177.584 0.144 0.000 1.164 166 A CA 1.226 53.342 52.037 0.133 0.000 0.643 166 A CB -0.524 18.487 19.000 0.019 0.000 0.806 166 A HN 0.489 nan 8.150 nan 0.000 0.451 167 R N -1.735 118.751 120.500 -0.023 0.000 2.249 167 R HA -0.164 4.178 4.340 0.003 0.000 0.230 167 R C 1.149 177.313 176.300 -0.227 0.000 1.121 167 R CA 1.884 57.867 56.100 -0.194 0.000 0.997 167 R CB -0.652 29.422 30.300 -0.377 0.000 0.867 167 R HN 0.615 nan 8.270 nan 0.000 0.465 168 Y N -0.587 119.824 120.300 0.185 0.000 2.462 168 Y HA 0.277 4.829 4.550 0.003 0.000 0.261 168 Y C 0.230 176.040 175.900 -0.150 0.000 1.146 168 Y CA -0.737 57.384 58.100 0.035 0.000 1.283 168 Y CB 0.426 38.905 38.460 0.032 0.000 1.090 168 Y HN -0.112 nan 8.280 nan 0.000 0.526 169 F N -0.147 119.866 119.950 0.106 0.000 2.497 169 F HA 0.343 4.872 4.527 0.003 0.000 0.331 169 F C -1.307 174.493 175.800 0.000 0.000 1.060 169 F CA -2.703 55.315 58.000 0.029 0.000 0.989 169 F CB 0.532 39.521 39.000 -0.018 0.000 1.245 169 F HN -0.267 nan 8.300 nan 0.000 0.486 170 P HA -0.066 nan 4.420 nan 0.000 0.216 170 P C -0.396 176.949 177.300 0.076 0.000 1.150 170 P CA 1.273 64.426 63.100 0.088 0.000 0.837 170 P CB 0.153 31.889 31.700 0.061 0.000 0.786 171 S N -3.445 112.308 115.700 0.088 0.000 2.636 171 S HA 0.261 4.733 4.470 0.003 0.000 0.268 171 S C 0.521 175.115 174.600 -0.010 0.000 1.159 171 S CA -0.725 57.495 58.200 0.034 0.000 0.815 171 S CB 0.257 63.460 63.200 0.004 0.000 1.130 171 S HN -0.129 nan 8.310 nan 0.000 0.471 172 I N 1.340 121.882 120.570 -0.046 0.000 2.335 172 I HA -0.058 4.114 4.170 0.003 0.000 0.251 172 I C 1.562 177.587 176.117 -0.154 0.000 1.129 172 I CA 1.877 63.112 61.300 -0.109 0.000 1.402 172 I CB -0.632 37.323 38.000 -0.076 0.000 1.069 172 I HN 0.877 nan 8.210 nan 0.000 0.424 173 D N -0.923 119.415 120.400 -0.105 0.000 2.350 173 D HA -0.076 4.566 4.640 0.003 0.000 0.216 173 D C 1.952 178.171 176.300 -0.134 0.000 0.968 173 D CA 0.927 54.864 54.000 -0.105 0.000 0.894 173 D CB 0.176 40.937 40.800 -0.064 0.000 0.909 173 D HN 0.327 nan 8.370 nan 0.000 0.520 174 S N -0.826 114.782 115.700 -0.153 0.000 2.524 174 S HA 0.090 4.562 4.470 0.003 0.000 0.216 174 S C 0.454 174.778 174.600 -0.459 0.000 0.987 174 S CA -0.267 57.841 58.200 -0.153 0.000 0.909 174 S CB 0.786 64.016 63.200 0.050 0.000 0.781 174 S HN -0.002 nan 8.310 nan 0.000 0.521 175 V N 4.445 123.928 119.914 -0.720 0.000 2.521 175 V HA 0.175 4.297 4.120 0.003 0.000 0.286 175 V C -2.171 173.525 176.094 -0.663 0.000 1.034 175 V CA -1.749 59.846 62.300 -1.177 0.000 1.045 175 V CB 0.123 31.391 31.823 -0.926 0.000 0.974 175 V HN 0.142 nan 8.190 nan 0.000 0.480 176 P HA 0.134 nan 4.420 nan 0.000 0.270 176 P C 0.540 177.685 177.300 -0.258 0.000 1.227 176 P CA -0.222 62.662 63.100 -0.361 0.000 0.788 176 P CB 0.577 32.092 31.700 -0.308 0.000 0.926 177 K N 0.478 120.777 120.400 -0.168 0.000 2.323 177 K HA 0.123 4.445 4.320 0.003 0.000 0.197 177 K C 0.372 176.899 176.600 -0.121 0.000 1.043 177 K CA 0.957 57.163 56.287 -0.136 0.000 0.997 177 K CB 0.287 32.726 32.500 -0.102 0.000 0.807 177 K HN 0.455 nan 8.250 nan 0.000 0.497 178 K N 0.032 120.373 120.400 -0.098 0.000 2.444 178 K HA 0.669 4.990 4.320 0.003 0.000 0.252 178 K C -1.163 175.390 176.600 -0.078 0.000 0.993 178 K CA -0.745 55.487 56.287 -0.091 0.000 0.847 178 K CB 2.527 34.993 32.500 -0.056 0.000 1.340 178 K HN -0.032 nan 8.250 nan 0.000 0.446 179 A N 1.371 124.123 122.820 -0.114 0.000 2.609 179 A HA 0.659 4.981 4.320 0.003 0.000 0.291 179 A C -1.700 175.849 177.584 -0.059 0.000 1.096 179 A CA -0.787 51.195 52.037 -0.092 0.000 0.684 179 A CB 1.105 19.958 19.000 -0.245 0.000 1.282 179 A HN 0.547 nan 8.150 nan 0.000 0.412 180 L N 0.964 122.169 121.223 -0.029 0.000 2.307 180 L HA 0.742 5.084 4.340 0.003 0.000 0.284 180 L C 0.057 176.893 176.870 -0.057 0.000 1.023 180 L CA -0.395 54.408 54.840 -0.063 0.000 0.810 180 L CB 1.910 43.925 42.059 -0.074 0.000 1.231 180 L HN 0.782 nan 8.230 nan 0.000 0.423 181 T N 3.680 118.167 114.554 -0.112 0.000 2.933 181 T HA 0.461 4.813 4.350 0.003 0.000 0.305 181 T C -0.250 174.437 174.700 -0.023 0.000 1.092 181 T CA -0.642 61.409 62.100 -0.082 0.000 1.008 181 T CB 1.196 70.019 68.868 -0.075 0.000 1.102 181 T HN 0.430 nan 8.240 nan 0.000 0.469 182 M N 3.022 122.648 119.600 0.044 0.000 2.245 182 M HA 0.261 4.743 4.480 0.003 0.000 0.335 182 M C 1.299 177.677 176.300 0.131 0.000 1.155 182 M CA 0.256 55.630 55.300 0.123 0.000 1.055 182 M CB 0.135 32.801 32.600 0.110 0.000 1.670 182 M HN 0.799 nan 8.290 nan 0.000 0.447 183 G N 2.059 110.973 108.800 0.190 0.000 2.588 183 G HA2 0.388 4.349 3.960 0.003 0.000 0.281 183 G HA3 0.388 4.349 3.960 0.003 0.000 0.281 183 G C 0.783 175.751 174.900 0.113 0.000 1.236 183 G CA -0.728 44.500 45.100 0.214 0.000 0.969 183 G HN 0.852 nan 8.290 nan 0.000 0.504 184 I N -0.889 119.741 120.570 0.099 0.000 2.226 184 I HA -0.188 3.984 4.170 0.003 0.000 0.245 184 I C 2.833 178.961 176.117 0.018 0.000 1.100 184 I CA 1.321 62.639 61.300 0.029 0.000 1.374 184 I CB -0.060 37.951 38.000 0.020 0.000 1.057 184 I HN 0.464 nan 8.210 nan 0.000 0.413 185 Q N 0.843 120.674 119.800 0.050 0.000 2.119 185 Q HA -0.147 4.195 4.340 0.003 0.000 0.201 185 Q C 2.056 178.082 176.000 0.044 0.000 0.972 185 Q CA 2.185 58.016 55.803 0.047 0.000 0.847 185 Q CB -0.381 28.391 28.738 0.055 0.000 0.903 185 Q HN 0.439 nan 8.270 nan 0.000 0.433 186 T N 0.575 115.161 114.554 0.053 0.000 2.684 186 T HA -0.150 4.202 4.350 0.003 0.000 0.267 186 T C 1.766 176.487 174.700 0.036 0.000 1.036 186 T CA 1.655 63.785 62.100 0.050 0.000 1.148 186 T CB -0.315 68.599 68.868 0.076 0.000 0.863 186 T HN 0.268 nan 8.240 nan 0.000 0.436 187 I N 0.711 121.296 120.570 0.024 0.000 2.179 187 I HA -0.098 4.074 4.170 0.003 0.000 0.242 187 I C 2.217 178.335 176.117 0.002 0.000 1.088 187 I CA 1.162 62.458 61.300 -0.006 0.000 1.357 187 I CB -0.401 37.575 38.000 -0.040 0.000 1.051 187 I HN 0.169 nan 8.210 nan 0.000 0.409 188 L N -0.060 121.180 121.223 0.028 0.000 2.353 188 L HA -0.149 4.193 4.340 0.003 0.000 0.220 188 L C 2.315 179.284 176.870 0.165 0.000 1.133 188 L CA 0.741 55.656 54.840 0.125 0.000 0.798 188 L CB -0.462 41.647 42.059 0.083 0.000 0.922 188 L HN 0.178 nan 8.230 nan 0.000 0.445 189 S N -1.159 114.594 115.700 0.088 0.000 2.522 189 S HA -0.053 4.419 4.470 0.003 0.000 0.227 189 S C 1.107 175.759 174.600 0.088 0.000 0.986 189 S CA 0.096 58.337 58.200 0.068 0.000 0.929 189 S CB -0.077 63.145 63.200 0.036 0.000 0.769 189 S HN 0.367 nan 8.310 nan 0.000 0.529 190 S N 1.053 116.822 115.700 0.115 0.000 2.573 190 S HA 0.104 4.576 4.470 0.003 0.000 0.277 190 S C 1.188 175.902 174.600 0.189 0.000 1.346 190 S CA -0.201 58.064 58.200 0.107 0.000 1.034 190 S CB 0.530 63.757 63.200 0.044 0.000 0.879 190 S HN 0.316 nan 8.310 nan 0.000 0.528 191 K N 1.454 121.923 120.400 0.114 0.000 2.148 191 K HA 0.031 4.353 4.320 0.003 0.000 0.204 191 K C 0.955 177.668 176.600 0.188 0.000 1.050 191 K CA 0.855 57.210 56.287 0.112 0.000 0.942 191 K CB 0.094 32.628 32.500 0.057 0.000 0.724 191 K HN 0.492 nan 8.250 nan 0.000 0.446 192 R N 0.406 120.988 120.500 0.138 0.000 2.584 192 R HA 0.370 4.712 4.340 0.003 0.000 0.276 192 R C -1.723 174.538 176.300 -0.066 0.000 1.046 192 R CA -0.413 55.735 56.100 0.080 0.000 0.906 192 R CB 1.272 31.596 30.300 0.039 0.000 1.215 192 R HN -0.079 nan 8.270 nan 0.000 0.449 193 I N 4.578 125.038 120.570 -0.185 0.000 2.433 193 I HA 0.359 4.531 4.170 0.003 0.000 0.292 193 I C -1.092 174.937 176.117 -0.146 0.000 1.001 193 I CA -1.161 59.999 61.300 -0.233 0.000 1.119 193 I CB 2.034 39.776 38.000 -0.429 0.000 1.289 193 I HN 0.419 nan 8.210 nan 0.000 0.438 194 L N 7.887 129.038 121.223 -0.121 0.000 2.345 194 L HA 0.518 4.860 4.340 0.003 0.000 0.274 194 L C -1.401 175.404 176.870 -0.108 0.000 0.999 194 L CA -0.505 54.275 54.840 -0.101 0.000 0.849 194 L CB 1.392 43.398 42.059 -0.089 0.000 1.220 194 L HN 0.472 nan 8.230 nan 0.000 0.422 195 L N 6.139 127.302 121.223 -0.101 0.000 2.265 195 L HA 0.584 4.926 4.340 0.003 0.000 0.289 195 L C -1.296 175.529 176.870 -0.076 0.000 1.033 195 L CA -0.092 54.691 54.840 -0.095 0.000 0.814 195 L CB 1.028 43.030 42.059 -0.096 0.000 1.203 195 L HN 0.566 nan 8.230 nan 0.000 0.423 196 L N 6.787 127.966 121.223 -0.074 0.000 2.307 196 L HA 0.595 4.937 4.340 0.003 0.000 0.284 196 L C -0.648 176.209 176.870 -0.023 0.000 1.023 196 L CA -0.498 54.309 54.840 -0.055 0.000 0.810 196 L CB 1.482 43.498 42.059 -0.071 0.000 1.231 196 L HN 0.553 nan 8.230 nan 0.000 0.423 197 I N 2.077 122.648 120.570 0.002 0.000 2.548 197 I HA 0.371 4.543 4.170 0.003 0.000 0.287 197 I C -0.603 175.548 176.117 0.056 0.000 1.103 197 I CA -0.229 61.084 61.300 0.023 0.000 1.049 197 I CB 2.205 40.214 38.000 0.014 0.000 1.232 197 I HN 0.511 nan 8.210 nan 0.000 0.429 198 S N 4.051 119.797 115.700 0.076 0.000 2.541 198 S HA 0.927 5.399 4.470 0.003 0.000 0.280 198 S C -0.418 174.211 174.600 0.049 0.000 1.112 198 S CA 0.192 58.453 58.200 0.102 0.000 0.925 198 S CB 1.879 65.210 63.200 0.219 0.000 1.067 198 S HN 1.324 nan 8.310 nan 0.000 0.479 199 G N 3.487 112.308 108.800 0.036 0.000 2.675 199 G HA2 -0.131 3.831 3.960 0.003 0.000 0.686 199 G HA3 -0.131 3.831 3.960 0.003 0.000 0.686 199 G C 0.180 175.090 174.900 0.016 0.000 1.215 199 G CA 0.076 45.183 45.100 0.012 0.000 0.777 199 G HN 1.060 nan 8.290 nan 0.000 0.638 200 K N -0.187 120.219 120.400 0.011 0.000 2.209 200 K HA -0.066 4.255 4.320 0.003 0.000 0.204 200 K C 2.588 179.198 176.600 0.016 0.000 1.048 200 K CA 2.435 58.730 56.287 0.014 0.000 0.940 200 K CB -0.237 32.269 32.500 0.010 0.000 0.729 200 K HN 1.216 nan 8.250 nan 0.000 0.451 201 S N 0.749 116.457 115.700 0.014 0.000 2.419 201 S HA -0.096 4.376 4.470 0.003 0.000 0.235 201 S C 1.378 175.992 174.600 0.024 0.000 1.019 201 S CA 0.791 59.002 58.200 0.018 0.000 0.982 201 S CB -0.128 63.083 63.200 0.017 0.000 0.789 201 S HN 0.291 nan 8.310 nan 0.000 0.490 202 K N 0.949 121.364 120.400 0.025 0.000 2.387 202 K HA 0.461 4.783 4.320 0.003 0.000 0.198 202 K C 1.842 178.467 176.600 0.042 0.000 1.022 202 K CA 0.621 56.927 56.287 0.031 0.000 1.128 202 K CB -0.246 32.269 32.500 0.024 0.000 0.853 202 K HN 0.464 nan 8.250 nan 0.000 0.523 203 A N 1.651 124.491 122.820 0.034 0.000 1.930 203 A HA -0.149 4.172 4.320 0.003 0.000 0.217 203 A C 1.964 179.570 177.584 0.036 0.000 1.175 203 A CA 1.207 53.264 52.037 0.032 0.000 0.627 203 A CB -0.157 18.857 19.000 0.023 0.000 0.815 203 A HN 0.340 nan 8.150 nan 0.000 0.443 204 E N -0.066 120.158 120.200 0.040 0.000 2.077 204 E HA -0.124 4.228 4.350 0.003 0.000 0.193 204 E C 2.300 178.939 176.600 0.064 0.000 0.989 204 E CA 0.960 57.383 56.400 0.039 0.000 0.800 204 E CB -0.298 29.427 29.700 0.042 0.000 0.746 204 E HN 0.617 nan 8.360 nan 0.000 0.452 205 A N 1.200 124.093 122.820 0.122 0.000 1.898 205 A HA -0.119 4.202 4.320 0.003 0.000 0.216 205 A C 2.541 180.253 177.584 0.214 0.000 1.181 205 A CA 1.005 53.198 52.037 0.260 0.000 0.620 205 A CB -0.639 18.508 19.000 0.244 0.000 0.819 205 A HN 0.101 nan 8.150 nan 0.000 0.442 206 V N 0.134 120.118 119.914 0.117 0.000 2.287 206 V HA -0.295 3.826 4.120 0.003 0.000 0.248 206 V C 2.628 178.751 176.094 0.049 0.000 1.053 206 V CA 2.369 64.719 62.300 0.083 0.000 1.027 206 V CB -0.830 31.025 31.823 0.053 0.000 0.646 206 V HN 0.658 nan 8.190 nan 0.000 0.447 207 R N 0.164 120.676 120.500 0.020 0.000 2.097 207 R HA -0.226 4.115 4.340 0.003 0.000 0.236 207 R C 2.481 178.745 176.300 -0.061 0.000 1.135 207 R CA 2.089 58.181 56.100 -0.014 0.000 0.934 207 R CB -0.263 30.025 30.300 -0.019 0.000 0.846 207 R HN 0.446 nan 8.270 nan 0.000 0.431 208 K N 0.214 120.527 120.400 -0.145 0.000 2.063 208 K HA -0.190 4.132 4.320 0.003 0.000 0.208 208 K C 2.148 178.583 176.600 -0.275 0.000 1.048 208 K CA 1.361 57.434 56.287 -0.356 0.000 0.928 208 K CB -0.311 31.700 32.500 -0.816 0.000 0.713 208 K HN 0.146 nan 8.250 nan 0.000 0.442 209 L N 1.516 122.702 121.223 -0.062 0.000 2.017 209 L HA -0.159 4.183 4.340 0.003 0.000 0.208 209 L C 1.953 178.944 176.870 0.201 0.000 1.073 209 L CA 1.574 56.531 54.840 0.196 0.000 0.745 209 L CB -0.318 41.899 42.059 0.262 0.000 0.894 209 L HN 0.118 nan 8.230 nan 0.000 0.432 210 L N -0.791 120.496 121.223 0.107 0.000 2.217 210 L HA -0.141 4.201 4.340 0.003 0.000 0.211 210 L C 2.463 179.366 176.870 0.056 0.000 1.107 210 L CA 1.151 56.052 54.840 0.101 0.000 0.783 210 L CB -0.643 41.450 42.059 0.057 0.000 0.919 210 L HN 0.454 nan 8.230 nan 0.000 0.442 211 E N 0.686 120.892 120.200 0.009 0.000 2.153 211 E HA -0.186 4.166 4.350 0.003 0.000 0.194 211 E C 1.541 178.100 176.600 -0.068 0.000 0.988 211 E CA 0.971 57.352 56.400 -0.032 0.000 0.811 211 E CB 0.040 29.705 29.700 -0.059 0.000 0.746 211 E HN 0.490 nan 8.360 nan 0.000 0.466 212 G N 0.607 109.357 108.800 -0.083 0.000 2.175 212 G HA2 -0.218 3.744 3.960 0.003 0.000 0.244 212 G HA3 -0.218 3.744 3.960 0.003 0.000 0.244 212 G C -0.190 174.554 174.900 -0.260 0.000 0.982 212 G CA 0.125 45.018 45.100 -0.345 0.000 0.641 212 G HN 0.203 nan 8.290 nan 0.000 0.527 213 N N 0.330 118.974 118.700 -0.094 0.000 2.492 213 N HA 0.442 5.184 4.740 0.003 0.000 0.260 213 N C 0.249 175.802 175.510 0.073 0.000 1.215 213 N CA 0.387 53.419 53.050 -0.030 0.000 0.923 213 N CB 0.852 39.321 38.487 -0.030 0.000 1.092 213 N HN 0.376 nan 8.380 nan 0.000 0.448 214 I N 0.978 121.610 120.570 0.103 0.000 2.378 214 I HA 0.277 4.449 4.170 0.003 0.000 0.291 214 I C -0.074 176.148 176.117 0.174 0.000 0.992 214 I CA -0.374 61.064 61.300 0.230 0.000 1.154 214 I CB 1.315 39.461 38.000 0.243 0.000 1.315 214 I HN 0.522 nan 8.210 nan 0.000 0.448 215 S N 2.761 118.603 115.700 0.237 0.000 2.565 215 S HA 0.283 4.755 4.470 0.003 0.000 0.274 215 S C 0.030 174.702 174.600 0.119 0.000 1.144 215 S CA -0.890 57.364 58.200 0.089 0.000 0.849 215 S CB 1.541 64.791 63.200 0.083 0.000 1.103 215 S HN 0.653 nan 8.310 nan 0.000 0.455 216 E N 0.514 120.645 120.200 -0.114 0.000 2.333 216 E HA -0.141 4.211 4.350 0.003 0.000 0.198 216 E C 0.688 177.366 176.600 0.129 0.000 1.007 216 E CA 1.100 57.477 56.400 -0.039 0.000 0.845 216 E CB -0.126 29.479 29.700 -0.158 0.000 0.766 216 E HN 0.754 nan 8.360 nan 0.000 0.507 217 D N -0.491 119.989 120.400 0.133 0.000 2.312 217 D HA -0.115 4.527 4.640 0.003 0.000 0.211 217 D C -0.463 176.004 176.300 0.278 0.000 0.964 217 D CA 0.511 54.610 54.000 0.166 0.000 0.877 217 D CB 0.179 41.056 40.800 0.129 0.000 0.924 217 D HN -0.006 nan 8.370 nan 0.000 0.515 218 F N -0.569 119.467 119.950 0.143 0.000 2.691 218 F HA 0.373 4.902 4.527 0.003 0.000 0.371 218 F C -2.172 173.751 175.800 0.204 0.000 1.159 218 F CA -2.470 55.618 58.000 0.148 0.000 1.174 218 F CB 1.727 40.801 39.000 0.124 0.000 1.419 218 F HN -0.207 nan 8.300 nan 0.000 0.514 219 P HA -0.230 nan 4.420 nan 0.000 0.216 219 P C 1.490 178.723 177.300 -0.111 0.000 1.150 219 P CA 2.099 65.234 63.100 0.059 0.000 0.843 219 P CB 0.195 31.909 31.700 0.023 0.000 0.787 220 A N -0.032 122.595 122.820 -0.322 0.000 2.070 220 A HA -0.173 4.148 4.320 0.003 0.000 0.220 220 A C 2.257 179.794 177.584 -0.079 0.000 1.159 220 A CA 1.908 53.794 52.037 -0.252 0.000 0.656 220 A CB -1.568 17.227 19.000 -0.343 0.000 0.800 220 A HN 0.354 nan 8.150 nan 0.000 0.453 221 S N -0.072 115.740 115.700 0.186 0.000 2.469 221 S HA 0.081 4.553 4.470 0.003 0.000 0.238 221 S C 1.873 176.533 174.600 0.100 0.000 0.998 221 S CA 1.027 59.427 58.200 0.334 0.000 0.957 221 S CB -0.543 63.008 63.200 0.585 0.000 0.764 221 S HN 0.876 nan 8.310 nan 0.000 0.514 222 A N 1.904 124.525 122.820 -0.332 0.000 2.076 222 A HA 0.127 4.448 4.320 0.003 0.000 0.220 222 A C 2.144 179.549 177.584 -0.297 0.000 1.160 222 A CA 1.183 52.775 52.037 -0.742 0.000 0.653 222 A CB -0.795 17.426 19.000 -1.298 0.000 0.801 222 A HN 0.602 nan 8.150 nan 0.000 0.455 223 L N -1.098 119.972 121.223 -0.254 0.000 2.362 223 L HA -0.123 4.218 4.340 0.003 0.000 0.219 223 L C 2.034 178.820 176.870 -0.139 0.000 1.134 223 L CA 0.544 55.261 54.840 -0.205 0.000 0.807 223 L CB -0.664 41.242 42.059 -0.256 0.000 0.927 223 L HN 0.458 nan 8.230 nan 0.000 0.447 224 H N 0.141 119.226 119.070 0.025 0.000 2.545 224 H HA -0.023 4.535 4.556 0.003 0.000 0.282 224 H C 1.990 177.352 175.328 0.057 0.000 1.020 224 H CA 0.957 57.037 56.048 0.053 0.000 1.243 224 H CB 0.158 29.962 29.762 0.070 0.000 1.377 224 H HN 0.401 nan 8.280 nan 0.000 0.581 225 L N -0.158 121.147 121.223 0.136 0.000 2.592 225 L HA 0.064 4.406 4.340 0.003 0.000 0.227 225 L C 0.651 177.569 176.870 0.081 0.000 1.127 225 L CA 0.006 54.908 54.840 0.103 0.000 0.884 225 L CB -0.112 41.997 42.059 0.083 0.000 1.065 225 L HN 0.146 nan 8.230 nan 0.000 0.457 226 H N -1.317 117.750 119.070 -0.004 0.000 2.479 226 H HA 0.204 4.762 4.556 0.003 0.000 0.335 226 H C 0.965 176.293 175.328 -0.001 0.000 1.142 226 H CA -0.178 55.861 56.048 -0.015 0.000 1.234 226 H CB 1.533 31.269 29.762 -0.043 0.000 1.503 226 H HN -0.147 nan 8.280 nan 0.000 0.510 227 S N 1.815 117.372 115.700 -0.239 0.000 2.562 227 S HA -0.021 4.451 4.470 0.003 0.000 0.221 227 S C -0.082 174.558 174.600 0.068 0.000 0.975 227 S CA 0.528 58.686 58.200 -0.069 0.000 0.918 227 S CB 0.132 63.248 63.200 -0.139 0.000 0.772 227 S HN 0.655 nan 8.310 nan 0.000 0.531 228 D N 1.211 121.794 120.400 0.304 0.000 2.668 228 D HA 0.252 4.894 4.640 0.003 0.000 0.247 228 D C -1.384 175.019 176.300 0.173 0.000 1.268 228 D CA -0.097 54.030 54.000 0.212 0.000 0.842 228 D CB 0.670 41.559 40.800 0.148 0.000 1.399 228 D HN -0.122 nan 8.370 nan 0.000 0.530 229 V N 1.794 121.763 119.914 0.091 0.000 2.417 229 V HA 0.587 4.709 4.120 0.003 0.000 0.291 229 V C 0.403 176.484 176.094 -0.023 0.000 1.024 229 V CA -0.433 61.849 62.300 -0.030 0.000 0.861 229 V CB 1.942 33.728 31.823 -0.063 0.000 0.985 229 V HN 0.346 nan 8.190 nan 0.000 0.436 230 T N 4.240 118.766 114.554 -0.046 0.000 2.807 230 T HA 0.596 4.948 4.350 0.003 0.000 0.279 230 T C -0.466 174.204 174.700 -0.050 0.000 0.993 230 T CA -0.403 61.675 62.100 -0.036 0.000 0.970 230 T CB 1.625 70.473 68.868 -0.033 0.000 0.950 230 T HN 0.359 nan 8.240 nan 0.000 0.441 231 V N 5.086 124.978 119.914 -0.036 0.000 2.378 231 V HA 0.448 4.570 4.120 0.003 0.000 0.288 231 V C -0.309 175.768 176.094 -0.028 0.000 1.016 231 V CA -0.853 61.425 62.300 -0.036 0.000 0.840 231 V CB 1.187 32.995 31.823 -0.025 0.000 0.994 231 V HN 0.731 nan 8.190 nan 0.000 0.431 232 L N 6.398 127.600 121.223 -0.036 0.000 2.282 232 L HA 0.651 4.993 4.340 0.003 0.000 0.288 232 L C -0.641 176.218 176.870 -0.018 0.000 1.033 232 L CA -0.314 54.507 54.840 -0.032 0.000 0.807 232 L CB 1.410 43.437 42.059 -0.053 0.000 1.209 232 L HN 0.494 nan 8.230 nan 0.000 0.423 233 I N 2.485 123.052 120.570 -0.005 0.000 2.478 233 I HA 0.224 4.396 4.170 0.003 0.000 0.287 233 I C -0.619 175.510 176.117 0.019 0.000 1.042 233 I CA -0.869 60.438 61.300 0.012 0.000 1.067 233 I CB 2.095 40.104 38.000 0.015 0.000 1.233 233 I HN 0.569 nan 8.210 nan 0.000 0.431 234 D N 5.179 125.603 120.400 0.039 0.000 2.383 234 D HA 0.159 4.801 4.640 0.003 0.000 0.248 234 D C 1.039 177.362 176.300 0.038 0.000 1.170 234 D CA -0.469 53.559 54.000 0.047 0.000 0.977 234 D CB 0.929 41.783 40.800 0.090 0.000 1.120 234 D HN 0.191 nan 8.370 nan 0.000 0.481 235 R N -0.042 120.479 120.500 0.035 0.000 2.096 235 R HA -0.129 4.213 4.340 0.003 0.000 0.240 235 R C 1.855 178.171 176.300 0.026 0.000 1.139 235 R CA 1.394 57.510 56.100 0.026 0.000 0.952 235 R CB -0.630 29.684 30.300 0.024 0.000 0.854 235 R HN 0.576 nan 8.270 nan 0.000 0.436 236 E N -0.294 119.924 120.200 0.029 0.000 2.110 236 E HA -0.090 4.262 4.350 0.003 0.000 0.193 236 E C 1.773 178.388 176.600 0.024 0.000 0.988 236 E CA 1.424 57.838 56.400 0.024 0.000 0.804 236 E CB -0.218 29.494 29.700 0.021 0.000 0.745 236 E HN 0.346 nan 8.360 nan 0.000 0.458 237 A N 0.783 123.622 122.820 0.030 0.000 2.119 237 A HA 0.128 4.450 4.320 0.003 0.000 0.216 237 A C 2.098 179.698 177.584 0.028 0.000 1.152 237 A CA 1.175 53.230 52.037 0.030 0.000 0.708 237 A CB -0.051 18.970 19.000 0.036 0.000 0.805 237 A HN 0.184 nan 8.150 nan 0.000 0.460 238 A N 0.204 123.038 122.820 0.025 0.000 2.307 238 A HA 0.259 4.580 4.320 0.003 0.000 0.218 238 A C 1.963 179.558 177.584 0.017 0.000 1.228 238 A CA 0.956 53.006 52.037 0.021 0.000 0.857 238 A CB -0.603 18.409 19.000 0.019 0.000 0.897 238 A HN 0.744 nan 8.150 nan 0.000 0.495 239 S N -0.667 115.044 115.700 0.017 0.000 2.522 239 S HA 0.137 4.608 4.470 0.003 0.000 0.227 239 S C 0.946 175.553 174.600 0.011 0.000 0.986 239 S CA 0.543 58.751 58.200 0.014 0.000 0.929 239 S CB -0.306 62.902 63.200 0.013 0.000 0.769 239 S HN 0.418 nan 8.310 nan 0.000 0.529 240 L N 1.761 122.991 121.223 0.012 0.000 3.066 240 L HA 0.362 4.704 4.340 0.003 0.000 0.265 240 L C 0.921 177.795 176.870 0.007 0.000 1.232 240 L CA -0.597 54.248 54.840 0.009 0.000 1.031 240 L CB 0.102 42.166 42.059 0.010 0.000 1.379 240 L HN 0.328 nan 8.230 nan 0.000 0.563 241 R N 0.000 120.505 120.500 0.009 0.000 2.786 241 R HA 0.000 4.342 4.340 0.003 0.000 0.208 241 R CA 0.000 56.105 56.100 0.008 0.000 0.921 241 R CB 0.000 30.308 30.300 0.013 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535