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 2o18_1_D DATA FIRST_RESID 13 DATA SEQUENCE TEVTVLEGKT XGTFWRASIP GIDAKRSAEL KEKIQTQLDA DDQLLSTYKK DATA SEQUENCE DSALXRFNDS QSLSPWPVSE AXADIVTTSL RIGAKTDGAX DITVGPLVNL DATA SEQUENCE WGFGXXXXXV QIPSQEQIDA XKAKTGLQHL TVINQSHQQY LQKDLPDLYV DATA SEQUENCE DLSTVGEGYA ADHLARLXEQ EGISRYLVSV GGALNSRGXN GEGLPWRVAI DATA SEQUENCE QKXXXXXXXX QAVVDINGHG ISTSGSYRNY YELDGKRLSH VIDPQTGRPI DATA SEQUENCE EHNLVSVTVI APTALEADAW DTGLXVLGPE KAKEVVRREG LAVYXITKEG DATA SEQUENCE DSFKTWXSPQ FKSFLVSEK 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.697 174.700 -0.004 0.000 1.109 13 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 13 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 14 E N 2.234 122.444 120.200 0.016 0.000 2.289 14 E HA 0.556 4.905 4.350 -0.001 0.000 0.278 14 E C -0.724 175.913 176.600 0.063 0.000 1.032 14 E CA -0.568 55.852 56.400 0.032 0.000 0.854 14 E CB 1.615 31.333 29.700 0.031 0.000 1.046 14 E HN 0.146 nan 8.360 nan 0.000 0.409 15 V N 3.945 123.908 119.914 0.082 0.000 2.328 15 V HA 0.163 4.282 4.120 -0.001 0.000 0.278 15 V C 0.009 176.175 176.094 0.120 0.000 1.021 15 V CA -0.705 61.682 62.300 0.145 0.000 0.838 15 V CB 1.389 33.337 31.823 0.209 0.000 0.999 15 V HN 0.765 nan 8.190 nan 0.000 0.447 16 T N 5.138 119.762 114.554 0.117 0.000 2.780 16 T HA 0.441 4.791 4.350 -0.001 0.000 0.294 16 T C -0.069 174.679 174.700 0.080 0.000 0.949 16 T CA -0.079 62.070 62.100 0.083 0.000 1.074 16 T CB 1.144 70.056 68.868 0.074 0.000 0.910 16 T HN 0.367 nan 8.240 nan 0.000 0.501 17 V N 5.817 125.760 119.914 0.049 0.000 2.459 17 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 17 V C -0.183 175.909 176.094 -0.004 0.000 1.029 17 V CA -0.796 61.518 62.300 0.023 0.000 0.874 17 V CB 1.412 33.236 31.823 0.002 0.000 0.985 17 V HN 0.702 nan 8.190 nan 0.000 0.438 18 L N 4.995 126.218 121.223 0.001 0.000 2.341 18 L HA 0.718 5.058 4.340 -0.001 0.000 0.278 18 L C -0.288 176.384 176.870 -0.330 0.000 1.005 18 L CA -0.386 54.434 54.840 -0.032 0.000 0.818 18 L CB 2.021 44.201 42.059 0.201 0.000 1.259 18 L HN 0.650 nan 8.230 nan 0.000 0.418 19 E N 1.088 120.915 120.200 -0.623 0.000 2.408 19 E HA 0.823 5.173 4.350 -0.001 0.000 0.275 19 E C -0.618 175.269 176.600 -1.188 0.000 0.935 19 E CA -0.847 54.923 56.400 -1.049 0.000 0.775 19 E CB 2.966 32.355 29.700 -0.519 0.000 1.277 19 E HN 0.707 nan 8.360 nan 0.000 0.455 20 G N 0.717 108.632 108.800 -1.475 0.000 2.490 20 G HA2 0.392 4.352 3.960 -0.001 0.000 0.308 20 G HA3 0.392 4.352 3.960 -0.001 0.000 0.308 20 G C -1.518 173.225 174.900 -0.262 0.000 1.286 20 G CA -0.763 43.962 45.100 -0.625 0.000 0.825 20 G HN 0.210 nan 8.290 nan 0.000 0.479 21 K N -0.494 119.984 120.400 0.130 0.000 2.208 21 K HA 0.810 5.129 4.320 -0.001 0.000 0.247 21 K C -0.753 175.971 176.600 0.206 0.000 0.953 21 K CA -0.576 55.749 56.287 0.063 0.000 0.837 21 K CB 2.120 34.572 32.500 -0.079 0.000 1.131 21 K HN 0.666 nan 8.250 nan 0.000 0.431 25 T N -0.611 113.762 114.554 -0.303 0.000 2.551 25 T HA 0.800 5.149 4.350 -0.001 0.000 0.249 25 T C -1.573 172.758 174.700 -0.615 0.000 0.851 25 T CA -0.470 61.409 62.100 -0.369 0.000 1.149 25 T CB 0.980 69.817 68.868 -0.051 0.000 1.456 25 T HN 0.045 nan 8.240 nan 0.000 0.514 26 F N 1.188 121.158 119.950 0.034 0.000 2.588 26 F HA 0.710 5.236 4.527 -0.001 0.000 0.314 26 F C -0.428 175.422 175.800 0.084 0.000 1.069 26 F CA -1.097 56.905 58.000 0.003 0.000 0.931 26 F CB 1.567 40.514 39.000 -0.088 0.000 1.260 26 F HN 0.601 nan 8.300 nan 0.000 0.465 27 W N 1.592 122.996 121.300 0.173 0.000 2.781 27 W HA 0.845 5.504 4.660 -0.001 0.000 0.345 27 W C -1.612 174.943 176.519 0.059 0.000 1.085 27 W CA -1.006 56.386 57.345 0.079 0.000 1.198 27 W CB 1.693 31.170 29.460 0.028 0.000 1.423 27 W HN 0.543 nan 8.180 nan 0.000 0.532 28 R N 1.201 121.890 120.500 0.315 0.000 2.740 28 R HA 0.681 5.021 4.340 -0.001 0.000 0.273 28 R C -1.658 174.801 176.300 0.265 0.000 0.998 28 R CA -0.674 55.491 56.100 0.108 0.000 0.900 28 R CB 2.382 32.679 30.300 -0.005 0.000 1.223 28 R HN 0.734 nan 8.270 nan 0.000 0.466 29 A N 1.538 124.465 122.820 0.178 0.000 2.466 29 A HA 0.451 4.770 4.320 -0.001 0.000 0.284 29 A C -1.417 176.184 177.584 0.029 0.000 1.049 29 A CA -0.553 51.562 52.037 0.131 0.000 0.760 29 A CB 1.777 20.926 19.000 0.250 0.000 1.274 29 A HN 0.515 nan 8.150 nan 0.000 0.412 30 S N 1.806 117.443 115.700 -0.104 0.000 2.448 30 S HA 0.654 5.123 4.470 -0.001 0.000 0.320 30 S C -0.591 173.954 174.600 -0.092 0.000 1.071 30 S CA -0.212 57.916 58.200 -0.119 0.000 1.113 30 S CB 0.304 63.343 63.200 -0.270 0.000 0.972 30 S HN 0.506 nan 8.310 nan 0.000 0.465 31 I N 5.537 126.171 120.570 0.108 0.000 2.418 31 I HA 0.396 4.565 4.170 -0.001 0.000 0.287 31 I C -2.314 173.957 176.117 0.258 0.000 1.008 31 I CA -2.261 59.157 61.300 0.196 0.000 1.104 31 I CB 1.856 39.937 38.000 0.135 0.000 1.264 31 I HN 0.323 nan 8.210 nan 0.000 0.438 32 P HA 0.228 nan 4.420 nan 0.000 0.280 32 P C 0.314 177.698 177.300 0.140 0.000 1.244 32 P CA -0.068 63.172 63.100 0.232 0.000 0.784 32 P CB 1.229 33.055 31.700 0.211 0.000 0.913 33 G N 3.314 112.172 108.800 0.098 0.000 2.370 33 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.295 33 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.295 33 G C -0.322 174.618 174.900 0.066 0.000 1.045 33 G CA -0.328 44.813 45.100 0.069 0.000 1.199 33 G HN 0.535 nan 8.290 nan 0.000 0.513 34 I N 0.630 121.239 120.570 0.065 0.000 2.608 34 I HA 0.327 4.496 4.170 -0.001 0.000 0.295 34 I C -0.068 176.075 176.117 0.044 0.000 1.049 34 I CA -1.183 60.150 61.300 0.055 0.000 1.063 34 I CB 1.889 39.926 38.000 0.062 0.000 1.248 34 I HN 0.403 nan 8.210 nan 0.000 0.424 35 D N 4.314 124.735 120.400 0.035 0.000 2.348 35 D HA 0.264 4.903 4.640 -0.001 0.000 0.249 35 D C 0.886 177.203 176.300 0.029 0.000 1.110 35 D CA -0.524 53.494 54.000 0.029 0.000 0.967 35 D CB 1.239 42.053 40.800 0.023 0.000 1.139 35 D HN 0.553 nan 8.370 nan 0.000 0.466 36 A N 0.920 123.755 122.820 0.025 0.000 1.917 36 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 36 A C 2.002 179.600 177.584 0.023 0.000 1.182 36 A CA 2.219 54.270 52.037 0.024 0.000 0.633 36 A CB -0.795 18.216 19.000 0.019 0.000 0.819 36 A HN 0.720 nan 8.150 nan 0.000 0.448 37 K N -0.638 119.774 120.400 0.020 0.000 1.973 37 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 37 K C 2.359 178.970 176.600 0.019 0.000 1.047 37 K CA 1.547 57.845 56.287 0.018 0.000 0.937 37 K CB -0.296 32.213 32.500 0.015 0.000 0.721 37 K HN 0.391 nan 8.250 nan 0.000 0.440 38 R N 0.368 120.880 120.500 0.020 0.000 2.127 38 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 38 R C 2.195 178.510 176.300 0.025 0.000 1.134 38 R CA 1.699 57.810 56.100 0.019 0.000 0.975 38 R CB -0.093 30.219 30.300 0.020 0.000 0.865 38 R HN 0.205 nan 8.270 nan 0.000 0.447 39 S N 0.326 116.046 115.700 0.033 0.000 2.356 39 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 39 S C 1.963 176.591 174.600 0.046 0.000 1.032 39 S CA 1.205 59.431 58.200 0.044 0.000 1.005 39 S CB -0.239 62.988 63.200 0.045 0.000 0.867 39 S HN 0.563 nan 8.310 nan 0.000 0.449 40 A N 1.792 124.635 122.820 0.037 0.000 1.851 40 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 40 A C 2.013 179.616 177.584 0.032 0.000 1.195 40 A CA 1.725 53.784 52.037 0.037 0.000 0.622 40 A CB -0.793 18.223 19.000 0.027 0.000 0.831 40 A HN 0.560 nan 8.150 nan 0.000 0.444 41 E N -0.235 119.977 120.200 0.019 0.000 2.070 41 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 41 E C 2.019 178.618 176.600 -0.001 0.000 1.004 41 E CA 1.334 57.738 56.400 0.007 0.000 0.805 41 E CB -0.368 29.333 29.700 0.001 0.000 0.744 41 E HN 0.595 nan 8.360 nan 0.000 0.451 42 L N 0.769 121.994 121.223 0.004 0.000 2.083 42 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 42 L C 2.654 179.522 176.870 -0.003 0.000 1.083 42 L CA 1.331 56.163 54.840 -0.013 0.000 0.752 42 L CB -0.314 41.746 42.059 0.001 0.000 0.899 42 L HN 0.102 nan 8.230 nan 0.000 0.433 43 K N -0.093 120.345 120.400 0.065 0.000 2.057 43 K HA -0.238 4.082 4.320 -0.001 0.000 0.207 43 K C 2.185 178.823 176.600 0.063 0.000 1.049 43 K CA 1.287 57.661 56.287 0.145 0.000 0.931 43 K CB -0.027 32.588 32.500 0.192 0.000 0.714 43 K HN 0.091 nan 8.250 nan 0.000 0.440 44 E N 1.491 121.710 120.200 0.032 0.000 2.038 44 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 44 E C 1.669 178.241 176.600 -0.047 0.000 1.000 44 E CA 1.616 58.020 56.400 0.005 0.000 0.803 44 E CB 0.046 29.748 29.700 0.004 0.000 0.750 44 E HN 0.286 nan 8.360 nan 0.000 0.448 45 K N 0.076 120.435 120.400 -0.069 0.000 2.057 45 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 45 K C 2.477 178.960 176.600 -0.195 0.000 1.049 45 K CA 1.248 57.466 56.287 -0.114 0.000 0.931 45 K CB -0.183 32.252 32.500 -0.107 0.000 0.714 45 K HN 0.220 nan 8.250 nan 0.000 0.440 46 I N 0.971 121.388 120.570 -0.255 0.000 2.142 46 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 46 I C 2.723 178.520 176.117 -0.533 0.000 1.078 46 I CA 1.207 62.224 61.300 -0.473 0.000 1.343 46 I CB -0.241 37.349 38.000 -0.684 0.000 1.046 46 I HN 0.148 nan 8.210 nan 0.000 0.405 47 Q N 0.685 120.255 119.800 -0.383 0.000 2.096 47 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 47 Q C 2.120 178.024 176.000 -0.160 0.000 0.982 47 Q CA 2.416 58.086 55.803 -0.221 0.000 0.850 47 Q CB -0.504 28.256 28.738 0.038 0.000 0.901 47 Q HN 0.363 nan 8.270 nan 0.000 0.422 48 T N 0.139 114.614 114.554 -0.131 0.000 2.746 48 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 48 T C 1.562 176.192 174.700 -0.117 0.000 1.039 48 T CA 1.477 63.521 62.100 -0.094 0.000 1.142 48 T CB -0.184 68.640 68.868 -0.073 0.000 0.866 48 T HN 0.486 nan 8.240 nan 0.000 0.444 49 Q N 0.219 119.907 119.800 -0.187 0.000 2.046 49 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 49 Q C 2.274 178.174 176.000 -0.165 0.000 0.975 49 Q CA 1.175 56.854 55.803 -0.205 0.000 0.836 49 Q CB -0.237 28.292 28.738 -0.349 0.000 0.896 49 Q HN 0.467 nan 8.270 nan 0.000 0.428 50 L N 0.830 121.913 121.223 -0.234 0.000 2.131 50 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 50 L C 2.006 178.837 176.870 -0.066 0.000 1.092 50 L CA 0.962 55.701 54.840 -0.169 0.000 0.759 50 L CB -0.422 41.455 42.059 -0.303 0.000 0.903 50 L HN 0.255 nan 8.230 nan 0.000 0.435 51 D N 0.397 120.756 120.400 -0.069 0.000 2.104 51 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 51 D C 2.234 178.538 176.300 0.006 0.000 0.994 51 D CA 1.643 55.632 54.000 -0.019 0.000 0.830 51 D CB -0.039 40.751 40.800 -0.018 0.000 0.959 51 D HN 0.314 nan 8.370 nan 0.000 0.452 52 A N 0.639 123.462 122.820 0.004 0.000 2.015 52 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 52 A C 1.767 179.393 177.584 0.070 0.000 1.163 52 A CA 1.419 53.476 52.037 0.034 0.000 0.646 52 A CB -0.202 18.819 19.000 0.035 0.000 0.806 52 A HN 0.031 nan 8.150 nan 0.000 0.448 53 D N -0.255 120.201 120.400 0.093 0.000 2.149 53 D HA -0.101 4.538 4.640 -0.001 0.000 0.201 53 D C 1.500 177.860 176.300 0.101 0.000 0.972 53 D CA 1.041 55.135 54.000 0.156 0.000 0.835 53 D CB -0.239 40.704 40.800 0.238 0.000 0.966 53 D HN 0.361 nan 8.370 nan 0.000 0.476 54 D N 0.250 120.692 120.400 0.070 0.000 2.097 54 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 54 D C 1.829 178.166 176.300 0.061 0.000 0.989 54 D CA 0.749 54.786 54.000 0.061 0.000 0.827 54 D CB 0.086 40.910 40.800 0.040 0.000 0.966 54 D HN 0.004 nan 8.370 nan 0.000 0.456 55 Q N -0.081 119.749 119.800 0.052 0.000 2.364 55 Q HA -0.115 4.224 4.340 -0.001 0.000 0.209 55 Q C 2.098 178.126 176.000 0.046 0.000 0.977 55 Q CA 0.405 56.237 55.803 0.049 0.000 0.885 55 Q CB -0.110 28.653 28.738 0.040 0.000 0.941 55 Q HN 0.338 nan 8.270 nan 0.000 0.464 56 L N -1.002 120.246 121.223 0.041 0.000 2.130 56 L HA -0.001 4.338 4.340 -0.001 0.000 0.200 56 L C 1.837 178.709 176.870 0.004 0.000 1.075 56 L CA 1.364 56.214 54.840 0.016 0.000 0.768 56 L CB -0.164 41.890 42.059 -0.007 0.000 0.933 56 L HN 0.108 nan 8.230 nan 0.000 0.451 57 L N -1.583 119.649 121.223 0.014 0.000 2.408 57 L HA 0.197 4.536 4.340 -0.001 0.000 0.215 57 L C 1.299 178.201 176.870 0.053 0.000 1.081 57 L CA 0.020 54.867 54.840 0.012 0.000 0.840 57 L CB -0.469 41.599 42.059 0.014 0.000 1.002 57 L HN 0.078 nan 8.230 nan 0.000 0.468 58 S N 0.181 115.934 115.700 0.089 0.000 2.642 58 S HA -0.140 4.329 4.470 -0.001 0.000 0.308 58 S C 1.236 175.921 174.600 0.142 0.000 1.255 58 S CA 0.450 58.744 58.200 0.155 0.000 1.057 58 S CB 0.537 63.830 63.200 0.155 0.000 0.785 58 S HN 0.239 nan 8.310 nan 0.000 0.500 59 T N 4.115 118.780 114.554 0.184 0.000 3.044 59 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 59 T C 0.764 175.439 174.700 -0.040 0.000 1.081 59 T CA 0.431 62.548 62.100 0.028 0.000 1.040 59 T CB -0.167 68.674 68.868 -0.045 0.000 0.962 59 T HN 0.731 nan 8.240 nan 0.000 0.506 60 Y N 0.809 121.148 120.300 0.064 0.000 2.490 60 Y HA 0.397 4.947 4.550 -0.001 0.000 0.285 60 Y C 0.861 176.789 175.900 0.045 0.000 1.117 60 Y CA 0.054 58.187 58.100 0.055 0.000 1.262 60 Y CB 0.106 38.592 38.460 0.043 0.000 1.043 60 Y HN -0.097 nan 8.280 nan 0.000 0.553 61 K N 1.303 121.820 120.400 0.194 0.000 2.183 61 K HA 0.116 4.435 4.320 -0.001 0.000 0.272 61 K C 0.542 177.195 176.600 0.087 0.000 1.113 61 K CA -0.060 56.299 56.287 0.121 0.000 0.949 61 K CB 0.509 33.069 32.500 0.101 0.000 1.365 61 K HN -0.094 nan 8.250 nan 0.000 0.420 62 K N 0.577 121.021 120.400 0.074 0.000 2.520 62 K HA -0.161 4.159 4.320 -0.001 0.000 0.197 62 K C 0.604 177.237 176.600 0.055 0.000 1.043 62 K CA 0.985 57.306 56.287 0.056 0.000 0.944 62 K CB -0.038 32.490 32.500 0.047 0.000 0.770 62 K HN 0.428 nan 8.250 nan 0.000 0.480 63 D N -0.666 119.770 120.400 0.061 0.000 2.433 63 D HA 0.021 4.660 4.640 -0.001 0.000 0.211 63 D C -0.312 176.029 176.300 0.069 0.000 1.114 63 D CA -0.112 53.926 54.000 0.063 0.000 0.837 63 D CB 0.293 41.126 40.800 0.055 0.000 0.984 63 D HN 0.103 nan 8.370 nan 0.000 0.505 64 S N -0.840 114.901 115.700 0.068 0.000 2.589 64 S HA 0.370 4.839 4.470 -0.001 0.000 0.265 64 S C 1.710 176.357 174.600 0.079 0.000 1.342 64 S CA -0.062 58.178 58.200 0.066 0.000 1.005 64 S CB 1.537 64.774 63.200 0.061 0.000 0.909 64 S HN 0.108 nan 8.310 nan 0.000 0.555 65 A N 1.163 124.031 122.820 0.079 0.000 1.933 65 A HA 0.078 4.397 4.320 -0.001 0.000 0.218 65 A C 1.205 178.863 177.584 0.124 0.000 1.175 65 A CA 1.164 53.271 52.037 0.117 0.000 0.628 65 A CB -0.918 18.129 19.000 0.078 0.000 0.814 65 A HN 0.880 nan 8.150 nan 0.000 0.444 69 F N 1.786 121.517 119.950 -0.364 0.000 2.163 69 F HA 0.221 4.747 4.527 -0.001 0.000 0.297 69 F C 1.273 176.696 175.800 -0.628 0.000 1.094 69 F CA 2.199 59.641 58.000 -0.930 0.000 1.290 69 F CB -0.340 38.236 39.000 -0.706 0.000 1.017 69 F HN 0.156 nan 8.300 nan 0.000 0.483 70 N N 0.027 118.415 118.700 -0.520 0.000 2.104 70 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 70 N C 1.255 176.537 175.510 -0.379 0.000 1.024 70 N CA 1.354 54.094 53.050 -0.517 0.000 0.853 70 N CB -0.214 38.038 38.487 -0.392 0.000 1.008 70 N HN 0.234 nan 8.380 nan 0.000 0.424 71 D N 0.532 120.779 120.400 -0.256 0.000 2.178 71 D HA -0.047 4.592 4.640 -0.001 0.000 0.202 71 D C 1.012 177.195 176.300 -0.194 0.000 0.974 71 D CA 0.518 54.424 54.000 -0.156 0.000 0.841 71 D CB -0.383 40.381 40.800 -0.060 0.000 0.953 71 D HN 0.046 nan 8.370 nan 0.000 0.478 72 S N -0.089 115.419 115.700 -0.319 0.000 2.580 72 S HA -0.019 4.451 4.470 -0.001 0.000 0.266 72 S C 0.844 175.286 174.600 -0.263 0.000 1.354 72 S CA 0.016 58.062 58.200 -0.257 0.000 1.008 72 S CB 0.798 63.723 63.200 -0.458 0.000 0.898 72 S HN -0.044 nan 8.310 nan 0.000 0.555 73 Q N 1.245 120.971 119.800 -0.123 0.000 2.189 73 Q HA 0.248 4.588 4.340 -0.001 0.000 0.223 73 Q C 0.401 176.366 176.000 -0.059 0.000 0.828 73 Q CA -0.029 55.710 55.803 -0.107 0.000 0.967 73 Q CB 0.346 29.050 28.738 -0.057 0.000 1.139 73 Q HN 0.610 nan 8.270 nan 0.000 0.497 74 S N 0.380 116.077 115.700 -0.005 0.000 2.573 74 S HA 0.201 4.671 4.470 -0.001 0.000 0.277 74 S C 0.851 175.482 174.600 0.052 0.000 1.346 74 S CA -0.051 58.199 58.200 0.083 0.000 1.034 74 S CB 0.311 63.664 63.200 0.255 0.000 0.879 74 S HN 0.350 nan 8.310 nan 0.000 0.528 75 L N 2.975 124.242 121.223 0.073 0.000 3.016 75 L HA 0.256 4.596 4.340 -0.001 0.000 0.267 75 L C 0.692 177.618 176.870 0.094 0.000 1.182 75 L CA -0.332 54.548 54.840 0.066 0.000 0.997 75 L CB 0.201 42.280 42.059 0.035 0.000 1.354 75 L HN 0.642 nan 8.230 nan 0.000 0.569 76 S N -1.145 114.629 115.700 0.124 0.000 2.722 76 S HA 0.614 5.083 4.470 -0.001 0.000 0.292 76 S C -2.638 172.060 174.600 0.162 0.000 1.135 76 S CA -1.537 56.724 58.200 0.103 0.000 1.003 76 S CB 1.139 64.382 63.200 0.072 0.000 1.067 76 S HN -0.190 nan 8.310 nan 0.000 0.546 77 P HA -0.027 nan 4.420 nan 0.000 0.257 77 P C -1.074 176.426 177.300 0.332 0.000 1.162 77 P CA 0.357 63.489 63.100 0.052 0.000 0.762 77 P CB 0.122 31.573 31.700 -0.415 0.000 0.753 78 W N 7.356 128.805 121.300 0.249 0.000 2.336 78 W HA 0.321 4.980 4.660 -0.001 0.000 0.315 78 W C -2.845 173.785 176.519 0.186 0.000 1.016 78 W CA -2.934 54.554 57.345 0.238 0.000 1.318 78 W CB 1.423 31.041 29.460 0.263 0.000 1.247 78 W HN 0.353 nan 8.180 nan 0.000 0.414 79 P HA -0.061 nan 4.420 nan 0.000 0.262 79 P C -0.304 176.915 177.300 -0.135 0.000 1.182 79 P CA 0.722 63.678 63.100 -0.239 0.000 0.761 79 P CB 0.778 32.295 31.700 -0.305 0.000 0.795 80 V N 0.045 119.869 119.914 -0.150 0.000 3.182 80 V HA 0.754 4.873 4.120 -0.001 0.000 0.308 80 V C -0.067 175.945 176.094 -0.137 0.000 1.240 80 V CA -1.050 61.203 62.300 -0.079 0.000 1.063 80 V CB 1.614 33.401 31.823 -0.060 0.000 1.076 80 V HN 0.507 nan 8.190 nan 0.000 0.446 81 S N -0.336 115.297 115.700 -0.112 0.000 2.624 81 S HA 0.351 4.820 4.470 -0.001 0.000 0.263 81 S C 0.755 175.281 174.600 -0.124 0.000 1.287 81 S CA 0.372 58.503 58.200 -0.114 0.000 0.990 81 S CB 0.801 63.944 63.200 -0.095 0.000 0.950 81 S HN 0.859 nan 8.310 nan 0.000 0.561 82 E N 0.987 121.124 120.200 -0.105 0.000 2.051 82 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 82 E C 1.395 177.930 176.600 -0.109 0.000 0.991 82 E CA 1.100 57.444 56.400 -0.093 0.000 0.799 82 E CB -0.517 29.143 29.700 -0.066 0.000 0.748 82 E HN 0.785 nan 8.360 nan 0.000 0.449 86 D N 0.924 121.264 120.400 -0.100 0.000 2.103 86 D HA -0.026 4.613 4.640 -0.001 0.000 0.199 86 D C 1.877 178.130 176.300 -0.079 0.000 0.978 86 D CA 1.469 55.427 54.000 -0.069 0.000 0.829 86 D CB -0.173 40.602 40.800 -0.042 0.000 0.981 86 D HN 0.560 nan 8.370 nan 0.000 0.464 87 I N 0.862 121.353 120.570 -0.131 0.000 2.163 87 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 87 I C 2.503 178.559 176.117 -0.103 0.000 1.085 87 I CA 0.803 62.026 61.300 -0.128 0.000 1.347 87 I CB -0.228 37.628 38.000 -0.240 0.000 1.044 87 I HN -0.118 nan 8.210 nan 0.000 0.408 88 V N 0.294 120.138 119.914 -0.116 0.000 2.307 88 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 88 V C 2.503 178.551 176.094 -0.077 0.000 1.045 88 V CA 2.434 64.675 62.300 -0.098 0.000 1.024 88 V CB -0.938 30.815 31.823 -0.118 0.000 0.651 88 V HN 0.462 nan 8.190 nan 0.000 0.449 89 T N 0.357 114.869 114.554 -0.071 0.000 2.665 89 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 89 T C 2.025 176.688 174.700 -0.061 0.000 1.035 89 T CA 2.418 64.485 62.100 -0.055 0.000 1.151 89 T CB -0.520 68.322 68.868 -0.044 0.000 0.862 89 T HN 0.774 nan 8.240 nan 0.000 0.438 90 T N -0.090 114.425 114.554 -0.065 0.000 2.951 90 T HA 0.003 4.352 4.350 -0.001 0.000 0.268 90 T C 2.230 176.857 174.700 -0.121 0.000 1.073 90 T CA 1.388 63.438 62.100 -0.084 0.000 1.134 90 T CB -0.431 68.397 68.868 -0.066 0.000 0.884 90 T HN 0.229 nan 8.240 nan 0.000 0.479 91 S N 1.327 116.968 115.700 -0.098 0.000 2.368 91 S HA 0.150 4.620 4.470 -0.001 0.000 0.224 91 S C 1.911 176.452 174.600 -0.098 0.000 1.029 91 S CA 1.053 59.194 58.200 -0.100 0.000 0.988 91 S CB -0.470 62.690 63.200 -0.068 0.000 0.838 91 S HN 0.450 nan 8.310 nan 0.000 0.462 92 L N 0.927 122.103 121.223 -0.077 0.000 2.005 92 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 92 L C 2.731 179.554 176.870 -0.078 0.000 1.072 92 L CA 1.347 56.150 54.840 -0.062 0.000 0.744 92 L CB -0.512 41.520 42.059 -0.044 0.000 0.895 92 L HN 0.207 nan 8.230 nan 0.000 0.433 93 R N 0.151 120.599 120.500 -0.088 0.000 2.083 93 R HA -0.143 4.196 4.340 -0.001 0.000 0.237 93 R C 2.243 178.452 176.300 -0.152 0.000 1.137 93 R CA 1.423 57.469 56.100 -0.091 0.000 0.951 93 R CB -0.406 29.848 30.300 -0.076 0.000 0.851 93 R HN 0.337 nan 8.270 nan 0.000 0.434 94 I N 0.121 120.532 120.570 -0.264 0.000 2.614 94 I HA -0.131 4.038 4.170 -0.001 0.000 0.258 94 I C 2.363 178.312 176.117 -0.280 0.000 1.189 94 I CA 0.967 61.981 61.300 -0.477 0.000 1.462 94 I CB -0.440 37.094 38.000 -0.776 0.000 1.092 94 I HN 0.343 nan 8.210 nan 0.000 0.442 95 G N 0.670 109.374 108.800 -0.161 0.000 2.404 95 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 95 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 95 G C 1.867 176.740 174.900 -0.046 0.000 1.174 95 G CA 0.739 45.791 45.100 -0.080 0.000 0.780 95 G HN 0.463 nan 8.290 nan 0.000 0.537 96 A N 0.709 123.500 122.820 -0.047 0.000 1.933 96 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 96 A C 2.223 179.813 177.584 0.010 0.000 1.175 96 A CA 1.745 53.772 52.037 -0.017 0.000 0.628 96 A CB -0.273 18.716 19.000 -0.018 0.000 0.814 96 A HN 0.375 nan 8.150 nan 0.000 0.444 97 K N -0.255 120.148 120.400 0.005 0.000 2.486 97 K HA -0.028 4.291 4.320 -0.001 0.000 0.194 97 K C 0.713 177.408 176.600 0.158 0.000 1.033 97 K CA 1.237 57.582 56.287 0.097 0.000 1.004 97 K CB -0.054 32.537 32.500 0.152 0.000 0.798 97 K HN 0.648 nan 8.250 nan 0.000 0.495 98 T N -1.668 112.942 114.554 0.094 0.000 3.269 98 T HA 0.109 4.458 4.350 -0.001 0.000 0.269 98 T C -0.290 174.451 174.700 0.067 0.000 0.993 98 T CA -0.567 61.603 62.100 0.118 0.000 0.909 98 T CB 0.012 68.948 68.868 0.113 0.000 1.115 98 T HN 0.024 nan 8.240 nan 0.000 0.543 99 D N 1.394 121.827 120.400 0.054 0.000 2.931 99 D HA -0.224 4.415 4.640 -0.001 0.000 0.228 99 D C 1.339 177.655 176.300 0.028 0.000 1.180 99 D CA 1.813 55.834 54.000 0.036 0.000 0.784 99 D CB -1.549 39.272 40.800 0.035 0.000 1.093 99 D HN 1.049 nan 8.370 nan 0.000 0.421 100 G N -1.453 107.361 108.800 0.024 0.000 2.157 100 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.239 100 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.239 100 G C 0.609 175.525 174.900 0.027 0.000 0.982 100 G CA 0.752 45.864 45.100 0.019 0.000 0.650 100 G HN 1.068 nan 8.290 nan 0.000 0.527 104 I N 0.824 121.412 120.570 0.030 0.000 3.735 104 I HA 0.155 4.324 4.170 -0.001 0.000 0.310 104 I C 1.118 177.267 176.117 0.054 0.000 1.270 104 I CA 0.304 61.625 61.300 0.034 0.000 1.207 104 I CB -0.101 37.904 38.000 0.007 0.000 1.013 104 I HN 0.260 nan 8.210 nan 0.000 0.452 105 T N -2.943 111.654 114.554 0.072 0.000 3.132 105 T HA 0.190 4.539 4.350 -0.001 0.000 0.274 105 T C 1.153 175.919 174.700 0.110 0.000 1.011 105 T CA 0.057 62.216 62.100 0.098 0.000 0.899 105 T CB 0.331 69.259 68.868 0.101 0.000 1.089 105 T HN 0.150 nan 8.240 nan 0.000 0.543 106 V N 1.562 121.534 119.914 0.097 0.000 3.510 106 V HA 0.257 4.376 4.120 -0.001 0.000 0.270 106 V C 2.288 178.436 176.094 0.089 0.000 1.201 106 V CA 1.267 63.619 62.300 0.086 0.000 1.166 106 V CB -1.040 30.826 31.823 0.072 0.000 0.825 106 V HN 0.653 nan 8.190 nan 0.000 0.484 107 G N 1.049 109.929 108.800 0.133 0.000 2.574 107 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 107 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 107 G C -0.154 174.728 174.900 -0.030 0.000 1.173 107 G CA 1.297 46.459 45.100 0.103 0.000 0.772 107 G HN 0.532 nan 8.290 nan 0.000 0.585 108 P HA -0.103 nan 4.420 nan 0.000 0.216 108 P C 2.078 179.350 177.300 -0.046 0.000 1.154 108 P CA 0.887 63.926 63.100 -0.101 0.000 0.865 108 P CB -0.160 31.502 31.700 -0.065 0.000 0.789 109 L N -1.539 119.694 121.223 0.017 0.000 2.093 109 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 109 L C 2.254 179.200 176.870 0.128 0.000 1.085 109 L CA 1.139 56.027 54.840 0.080 0.000 0.755 109 L CB -0.809 41.312 42.059 0.103 0.000 0.904 109 L HN -0.121 nan 8.230 nan 0.000 0.435 110 V N -0.224 119.734 119.914 0.073 0.000 2.548 110 V HA -0.241 3.878 4.120 -0.001 0.000 0.249 110 V C 2.199 178.305 176.094 0.019 0.000 1.055 110 V CA 1.717 64.060 62.300 0.073 0.000 1.065 110 V CB -0.698 31.175 31.823 0.083 0.000 0.681 110 V HN 0.556 nan 8.190 nan 0.000 0.462 111 N N 0.190 118.869 118.700 -0.035 0.000 2.216 111 N HA -0.082 4.657 4.740 -0.001 0.000 0.183 111 N C 2.023 177.463 175.510 -0.116 0.000 1.017 111 N CA 0.891 53.887 53.050 -0.090 0.000 0.861 111 N CB 0.092 38.485 38.487 -0.156 0.000 0.986 111 N HN 0.438 nan 8.380 nan 0.000 0.428 112 L N -0.193 120.961 121.223 -0.115 0.000 2.042 112 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 112 L C 1.614 178.282 176.870 -0.336 0.000 1.076 112 L CA 1.471 56.185 54.840 -0.209 0.000 0.749 112 L CB -0.279 41.658 42.059 -0.204 0.000 0.893 112 L HN 0.326 nan 8.230 nan 0.000 0.432 113 W N -0.544 120.506 121.300 -0.416 0.000 2.658 113 W HA 0.148 4.807 4.660 -0.001 0.000 0.263 113 W C 1.554 177.622 176.519 -0.753 0.000 1.274 113 W CA 0.928 57.821 57.345 -0.754 0.000 1.343 113 W CB -0.215 28.447 29.460 -1.330 0.000 1.106 113 W HN 0.353 nan 8.180 nan 0.000 0.615 114 G N -0.058 108.600 108.800 -0.236 0.000 2.212 114 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.255 114 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.255 114 G C -0.152 174.793 174.900 0.076 0.000 1.062 114 G CA -0.466 44.583 45.100 -0.086 0.000 0.815 114 G HN 0.249 nan 8.290 nan 0.000 0.497 115 F N -0.001 119.931 119.950 -0.030 0.000 2.457 115 F HA 0.595 5.121 4.527 -0.001 0.000 0.330 115 F C 1.482 177.305 175.800 0.038 0.000 1.069 115 F CA -0.598 57.325 58.000 -0.128 0.000 1.009 115 F CB 1.305 40.150 39.000 -0.257 0.000 1.276 115 F HN 0.655 nan 8.300 nan 0.000 0.492 123 Q N 1.101 120.913 119.800 0.020 0.000 2.894 123 Q HA 0.761 5.100 4.340 -0.001 0.000 0.328 123 Q C -2.141 173.829 176.000 -0.049 0.000 0.807 123 Q CA -1.067 54.716 55.803 -0.033 0.000 0.831 123 Q CB 2.167 30.875 28.738 -0.049 0.000 1.389 123 Q HN 0.236 nan 8.270 nan 0.000 0.489 124 I N 1.327 121.828 120.570 -0.115 0.000 2.599 124 I HA 0.354 4.524 4.170 -0.001 0.000 0.285 124 I C -2.501 173.472 176.117 -0.241 0.000 1.168 124 I CA -2.034 59.188 61.300 -0.129 0.000 1.060 124 I CB 2.368 40.295 38.000 -0.123 0.000 1.249 124 I HN 0.548 nan 8.210 nan 0.000 0.442 125 P HA -0.021 nan 4.420 nan 0.000 0.261 125 P C -0.457 176.537 177.300 -0.510 0.000 1.173 125 P CA 0.266 63.099 63.100 -0.445 0.000 0.760 125 P CB 0.315 31.893 31.700 -0.204 0.000 0.783 126 S N 2.252 117.458 115.700 -0.825 0.000 2.525 126 S HA 0.011 4.480 4.470 -0.001 0.000 0.285 126 S C 0.895 175.282 174.600 -0.355 0.000 1.283 126 S CA -0.560 57.290 58.200 -0.583 0.000 1.072 126 S CB 0.802 63.563 63.200 -0.731 0.000 0.867 126 S HN 0.505 nan 8.310 nan 0.000 0.492 127 Q N 1.704 121.365 119.800 -0.232 0.000 1.406 127 Q HA -0.032 4.308 4.340 -0.001 0.000 0.606 127 Q C 0.926 176.853 176.000 -0.122 0.000 0.922 127 Q CA 1.375 57.090 55.803 -0.146 0.000 0.902 127 Q CB -0.014 28.657 28.738 -0.113 0.000 0.946 127 Q HN 0.691 nan 8.270 nan 0.000 0.350 128 E N -1.060 119.081 120.200 -0.098 0.000 2.789 128 E HA 0.145 4.495 4.350 -0.001 0.000 0.208 128 E C 0.435 176.991 176.600 -0.075 0.000 0.988 128 E CA 0.032 56.389 56.400 -0.072 0.000 1.092 128 E CB 0.283 29.955 29.700 -0.046 0.000 1.066 128 E HN 0.450 nan 8.360 nan 0.000 0.465 129 Q N 0.093 119.829 119.800 -0.108 0.000 2.378 129 Q HA 0.030 4.369 4.340 -0.001 0.000 0.205 129 Q C 1.895 177.841 176.000 -0.091 0.000 0.954 129 Q CA 0.662 56.402 55.803 -0.105 0.000 0.901 129 Q CB 0.148 28.801 28.738 -0.141 0.000 0.981 129 Q HN 0.366 nan 8.270 nan 0.000 0.483 130 I N 0.972 121.488 120.570 -0.091 0.000 2.226 130 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 130 I C 0.834 176.950 176.117 -0.002 0.000 1.100 130 I CA 1.787 63.066 61.300 -0.035 0.000 1.374 130 I CB -0.247 37.758 38.000 0.009 0.000 1.057 130 I HN 0.129 nan 8.210 nan 0.000 0.413 131 D N 1.859 122.254 120.400 -0.008 0.000 2.084 131 D HA 0.003 4.642 4.640 -0.001 0.000 0.194 131 D C 1.456 177.753 176.300 -0.005 0.000 0.990 131 D CA 1.293 55.295 54.000 0.002 0.000 0.826 131 D CB -0.318 40.480 40.800 -0.003 0.000 0.971 131 D HN 0.491 nan 8.370 nan 0.000 0.453 135 A N 1.872 124.705 122.820 0.020 0.000 2.121 135 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 135 A C 1.378 178.950 177.584 -0.019 0.000 1.154 135 A CA 1.298 53.347 52.037 0.019 0.000 0.679 135 A CB -0.242 18.759 19.000 0.001 0.000 0.795 135 A HN 0.157 nan 8.150 nan 0.000 0.458 136 K N -0.427 119.952 120.400 -0.034 0.000 2.681 136 K HA 0.227 4.546 4.320 -0.001 0.000 0.211 136 K C -0.288 176.285 176.600 -0.044 0.000 1.075 136 K CA 0.030 56.267 56.287 -0.083 0.000 1.141 136 K CB 0.535 32.991 32.500 -0.074 0.000 0.896 136 K HN 0.230 nan 8.250 nan 0.000 0.470 137 T N -0.586 113.982 114.554 0.023 0.000 2.864 137 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 137 T C -1.506 173.328 174.700 0.224 0.000 1.166 137 T CA -0.381 61.776 62.100 0.095 0.000 1.007 137 T CB 1.825 70.740 68.868 0.077 0.000 1.219 137 T HN 0.361 nan 8.240 nan 0.000 0.506 138 G N 1.895 110.829 108.800 0.223 0.000 2.873 138 G HA2 0.062 4.021 3.960 -0.001 0.000 0.507 138 G HA3 0.062 4.021 3.960 -0.001 0.000 0.507 138 G C 0.409 175.385 174.900 0.126 0.000 1.440 138 G CA -0.435 44.776 45.100 0.186 0.000 1.016 138 G HN 0.790 nan 8.290 nan 0.000 0.615 139 L N 1.557 122.800 121.223 0.032 0.000 2.079 139 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 139 L C 3.172 180.023 176.870 -0.033 0.000 1.081 139 L CA 1.919 56.765 54.840 0.010 0.000 0.752 139 L CB -0.217 41.837 42.059 -0.008 0.000 0.896 139 L HN 0.814 nan 8.230 nan 0.000 0.433 140 Q N -0.323 119.400 119.800 -0.128 0.000 2.508 140 Q HA -0.219 4.120 4.340 -0.001 0.000 0.214 140 Q C 1.198 177.076 176.000 -0.204 0.000 0.979 140 Q CA 1.472 57.168 55.803 -0.179 0.000 0.911 140 Q CB -0.616 27.984 28.738 -0.230 0.000 0.969 140 Q HN 0.610 nan 8.270 nan 0.000 0.504 141 H N -0.312 118.769 119.070 0.018 0.000 2.553 141 H HA 0.344 4.900 4.556 -0.001 0.000 0.265 141 H C 0.171 175.522 175.328 0.038 0.000 0.964 141 H CA -0.052 56.010 56.048 0.024 0.000 1.156 141 H CB 0.755 30.530 29.762 0.021 0.000 1.411 141 H HN 0.148 nan 8.280 nan 0.000 0.558 142 L N 1.136 122.431 121.223 0.120 0.000 2.329 142 L HA 0.320 4.659 4.340 -0.001 0.000 0.279 142 L C -0.380 176.519 176.870 0.048 0.000 1.014 142 L CA -0.205 54.693 54.840 0.095 0.000 0.814 142 L CB 1.925 44.029 42.059 0.075 0.000 1.257 142 L HN -0.056 nan 8.230 nan 0.000 0.424 143 T N 2.575 117.156 114.554 0.046 0.000 2.886 143 T HA 0.472 4.821 4.350 -0.001 0.000 0.292 143 T C -0.842 173.865 174.700 0.012 0.000 1.012 143 T CA -0.375 61.740 62.100 0.025 0.000 0.982 143 T CB 2.199 71.087 68.868 0.034 0.000 1.018 143 T HN 0.176 nan 8.240 nan 0.000 0.451 144 V N 4.191 124.107 119.914 0.004 0.000 2.384 144 V HA 0.527 4.647 4.120 -0.001 0.000 0.287 144 V C -0.339 175.777 176.094 0.036 0.000 1.020 144 V CA -0.738 61.564 62.300 0.004 0.000 0.850 144 V CB 1.234 33.043 31.823 -0.023 0.000 0.987 144 V HN 0.767 nan 8.190 nan 0.000 0.436 145 I N 5.166 125.790 120.570 0.090 0.000 2.354 145 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 145 I C -0.293 175.918 176.117 0.158 0.000 0.989 145 I CA -0.347 61.025 61.300 0.121 0.000 1.188 145 I CB 1.422 39.498 38.000 0.126 0.000 1.342 145 I HN 0.550 nan 8.210 nan 0.000 0.457 146 N N 6.990 125.745 118.700 0.092 0.000 2.372 146 N HA 0.461 5.200 4.740 -0.001 0.000 0.285 146 N C -1.019 174.528 175.510 0.063 0.000 1.008 146 N CA -0.584 52.503 53.050 0.062 0.000 0.880 146 N CB 2.441 40.938 38.487 0.016 0.000 1.239 146 N HN 0.600 nan 8.380 nan 0.000 0.484 147 Q N 0.050 119.887 119.800 0.062 0.000 2.587 147 Q HA 0.427 4.767 4.340 -0.001 0.000 0.293 147 Q C 0.617 176.598 176.000 -0.031 0.000 1.083 147 Q CA -0.781 55.047 55.803 0.042 0.000 0.792 147 Q CB 1.809 30.621 28.738 0.124 0.000 1.484 147 Q HN 0.399 nan 8.270 nan 0.000 0.446 148 S N 0.214 115.856 115.700 -0.095 0.000 2.365 148 S HA -0.161 4.309 4.470 -0.001 0.000 0.221 148 S C 1.164 175.597 174.600 -0.279 0.000 1.037 148 S CA 1.378 59.429 58.200 -0.248 0.000 1.060 148 S CB -0.240 62.701 63.200 -0.432 0.000 0.974 148 S HN 0.484 nan 8.310 nan 0.000 0.427 149 H N 1.314 120.382 119.070 -0.004 0.000 2.526 149 H HA 0.283 4.838 4.556 -0.001 0.000 0.274 149 H C 0.533 175.824 175.328 -0.062 0.000 0.999 149 H CA 0.297 56.330 56.048 -0.024 0.000 1.157 149 H CB 0.096 29.850 29.762 -0.012 0.000 1.407 149 H HN 0.483 nan 8.280 nan 0.000 0.568 150 Q N -0.095 119.702 119.800 -0.006 0.000 2.721 150 Q HA 0.272 4.611 4.340 -0.001 0.000 0.282 150 Q C -1.742 174.115 176.000 -0.238 0.000 0.932 150 Q CA -0.808 54.891 55.803 -0.173 0.000 0.816 150 Q CB 1.548 30.122 28.738 -0.272 0.000 1.506 150 Q HN 0.021 nan 8.270 nan 0.000 0.399 151 Q N 0.472 120.017 119.800 -0.426 0.000 2.433 151 Q HA 0.831 5.170 4.340 -0.001 0.000 0.279 151 Q C -1.413 174.300 176.000 -0.478 0.000 1.105 151 Q CA -0.429 55.213 55.803 -0.269 0.000 0.815 151 Q CB 1.911 30.558 28.738 -0.151 0.000 1.403 151 Q HN 0.600 nan 8.270 nan 0.000 0.435 152 Y N -0.668 119.616 120.300 -0.026 0.000 2.571 152 Y HA 0.578 5.127 4.550 -0.001 0.000 0.341 152 Y C -1.020 174.853 175.900 -0.046 0.000 1.076 152 Y CA -0.919 57.175 58.100 -0.010 0.000 1.029 152 Y CB 1.496 39.971 38.460 0.024 0.000 1.308 152 Y HN 0.390 nan 8.280 nan 0.000 0.461 153 L N 2.534 123.812 121.223 0.091 0.000 2.307 153 L HA 0.599 4.938 4.340 -0.001 0.000 0.284 153 L C -0.688 176.204 176.870 0.037 0.000 1.023 153 L CA -0.653 54.106 54.840 -0.136 0.000 0.810 153 L CB 2.036 43.685 42.059 -0.683 0.000 1.231 153 L HN 0.644 nan 8.230 nan 0.000 0.423 154 Q N 4.035 123.887 119.800 0.088 0.000 2.304 154 Q HA 0.416 4.755 4.340 -0.001 0.000 0.270 154 Q C -1.457 174.666 176.000 0.205 0.000 1.035 154 Q CA -0.862 55.051 55.803 0.184 0.000 0.781 154 Q CB 2.173 30.977 28.738 0.112 0.000 1.261 154 Q HN 0.600 nan 8.270 nan 0.000 0.444 155 K N 1.671 122.223 120.400 0.253 0.000 2.207 155 K HA 0.366 4.685 4.320 -0.001 0.000 0.255 155 K C -0.522 176.136 176.600 0.096 0.000 0.941 155 K CA -0.697 55.696 56.287 0.177 0.000 0.825 155 K CB 1.529 34.109 32.500 0.134 0.000 1.119 155 K HN 0.534 nan 8.250 nan 0.000 0.430 156 D N 1.932 122.391 120.400 0.098 0.000 2.369 156 D HA 0.063 4.703 4.640 -0.001 0.000 0.211 156 D C -0.324 175.987 176.300 0.018 0.000 1.077 156 D CA -0.162 53.884 54.000 0.076 0.000 0.842 156 D CB 0.126 40.998 40.800 0.120 0.000 0.947 156 D HN 0.298 nan 8.370 nan 0.000 0.509 157 L N 0.582 121.775 121.223 -0.049 0.000 2.376 157 L HA 0.424 4.763 4.340 -0.001 0.000 0.275 157 L C -1.990 174.797 176.870 -0.138 0.000 0.987 157 L CA -2.255 52.498 54.840 -0.146 0.000 0.828 157 L CB 2.312 44.169 42.059 -0.336 0.000 1.249 157 L HN -0.338 nan 8.230 nan 0.000 0.409 158 P HA -0.159 nan 4.420 nan 0.000 0.213 158 P C 0.022 177.222 177.300 -0.166 0.000 1.170 158 P CA 1.545 64.566 63.100 -0.132 0.000 0.902 158 P CB 0.125 31.768 31.700 -0.094 0.000 0.789 159 D N -1.448 118.871 120.400 -0.136 0.000 2.352 159 D HA 0.085 4.724 4.640 -0.001 0.000 0.236 159 D C 0.348 176.588 176.300 -0.100 0.000 1.148 159 D CA -0.257 53.673 54.000 -0.117 0.000 0.844 159 D CB -1.022 39.723 40.800 -0.092 0.000 0.933 159 D HN 0.048 nan 8.370 nan 0.000 0.507 160 L N 0.988 122.127 121.223 -0.140 0.000 2.485 160 L HA 0.184 4.524 4.340 -0.001 0.000 0.275 160 L C -0.894 175.949 176.870 -0.044 0.000 1.207 160 L CA 0.018 54.800 54.840 -0.096 0.000 0.855 160 L CB 0.324 42.320 42.059 -0.105 0.000 1.114 160 L HN 0.185 nan 8.230 nan 0.000 0.485 161 Y N 4.414 124.650 120.300 -0.107 0.000 2.331 161 Y HA 0.589 5.138 4.550 -0.001 0.000 0.334 161 Y C -1.013 174.869 175.900 -0.030 0.000 0.960 161 Y CA -0.856 57.187 58.100 -0.095 0.000 1.130 161 Y CB 1.539 39.945 38.460 -0.089 0.000 1.164 161 Y HN 0.354 nan 8.280 nan 0.000 0.458 162 V N 6.380 126.055 119.914 -0.399 0.000 2.370 162 V HA 0.285 4.404 4.120 -0.001 0.000 0.283 162 V C -0.655 175.247 176.094 -0.320 0.000 1.023 162 V CA -0.558 61.618 62.300 -0.207 0.000 0.857 162 V CB 1.311 33.112 31.823 -0.037 0.000 0.985 162 V HN 0.727 nan 8.190 nan 0.000 0.443 163 D N 4.106 124.446 120.400 -0.100 0.000 2.362 163 D HA 0.488 5.127 4.640 -0.001 0.000 0.247 163 D C -0.144 176.158 176.300 0.003 0.000 1.050 163 D CA -0.385 53.598 54.000 -0.028 0.000 0.839 163 D CB 2.305 43.177 40.800 0.119 0.000 1.283 163 D HN 0.422 nan 8.370 nan 0.000 0.477 164 L N 2.585 123.814 121.223 0.009 0.000 3.267 164 L HA 0.074 4.414 4.340 -0.001 0.000 0.289 164 L C 1.744 178.647 176.870 0.057 0.000 1.260 164 L CA -0.113 54.737 54.840 0.017 0.000 1.034 164 L CB 0.457 42.504 42.059 -0.020 0.000 1.413 164 L HN 0.294 nan 8.230 nan 0.000 0.594 165 S N -1.971 113.782 115.700 0.088 0.000 2.515 165 S HA -0.126 4.343 4.470 -0.001 0.000 0.231 165 S C 1.836 176.501 174.600 0.108 0.000 0.987 165 S CA 1.111 59.382 58.200 0.119 0.000 0.936 165 S CB -0.586 62.714 63.200 0.167 0.000 0.766 165 S HN 0.542 nan 8.310 nan 0.000 0.528 166 T N -0.502 114.106 114.554 0.090 0.000 3.088 166 T HA 0.171 4.520 4.350 -0.001 0.000 0.259 166 T C 1.381 176.129 174.700 0.081 0.000 1.122 166 T CA 0.613 62.766 62.100 0.087 0.000 1.095 166 T CB -0.194 68.719 68.868 0.075 0.000 0.930 166 T HN 0.538 nan 8.240 nan 0.000 0.508 167 V N -2.963 116.996 119.914 0.074 0.000 3.485 167 V HA 0.570 4.690 4.120 -0.001 0.000 0.280 167 V C 2.453 178.614 176.094 0.112 0.000 1.495 167 V CA 0.130 62.477 62.300 0.078 0.000 1.018 167 V CB -0.594 31.255 31.823 0.043 0.000 0.818 167 V HN 0.341 nan 8.190 nan 0.000 0.436 168 G N 1.017 109.883 108.800 0.111 0.000 2.440 168 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 168 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 168 G C 1.308 176.312 174.900 0.174 0.000 1.154 168 G CA 1.355 46.545 45.100 0.149 0.000 0.767 168 G HN 0.589 nan 8.290 nan 0.000 0.552 169 E N 0.082 120.361 120.200 0.132 0.000 2.077 169 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 169 E C 2.765 179.428 176.600 0.105 0.000 0.989 169 E CA 0.626 57.094 56.400 0.115 0.000 0.800 169 E CB -0.310 29.455 29.700 0.108 0.000 0.746 169 E HN 0.403 nan 8.360 nan 0.000 0.452 170 G N 0.688 109.557 108.800 0.115 0.000 2.453 170 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.215 170 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.215 170 G C 1.395 176.345 174.900 0.082 0.000 1.201 170 G CA 0.975 46.134 45.100 0.100 0.000 0.784 170 G HN 0.294 nan 8.290 nan 0.000 0.545 171 Y N 2.193 122.515 120.300 0.037 0.000 2.081 171 Y HA -0.156 4.393 4.550 -0.001 0.000 0.280 171 Y C 2.945 178.875 175.900 0.050 0.000 1.163 171 Y CA 1.840 59.956 58.100 0.025 0.000 1.135 171 Y CB -0.629 37.833 38.460 0.003 0.000 0.970 171 Y HN 0.261 nan 8.280 nan 0.000 0.498 172 A N 0.637 123.409 122.820 -0.081 0.000 1.908 172 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 172 A C 2.477 179.968 177.584 -0.154 0.000 1.181 172 A CA 2.352 54.316 52.037 -0.122 0.000 0.627 172 A CB -1.636 17.384 19.000 0.033 0.000 0.818 172 A HN 0.693 nan 8.150 nan 0.000 0.445 173 A N 0.006 122.782 122.820 -0.074 0.000 1.877 173 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 173 A C 1.810 179.344 177.584 -0.084 0.000 1.186 173 A CA 1.933 53.942 52.037 -0.047 0.000 0.620 173 A CB -0.635 18.373 19.000 0.014 0.000 0.822 173 A HN 0.489 nan 8.150 nan 0.000 0.443 174 D N -1.393 118.940 120.400 -0.112 0.000 2.097 174 D HA -0.162 4.478 4.640 -0.001 0.000 0.195 174 D C 1.750 177.964 176.300 -0.144 0.000 0.989 174 D CA 1.579 55.515 54.000 -0.106 0.000 0.827 174 D CB -0.702 40.040 40.800 -0.096 0.000 0.966 174 D HN 0.772 nan 8.370 nan 0.000 0.456 175 H N -0.178 118.617 119.070 -0.459 0.000 2.352 175 H HA -0.130 4.426 4.556 -0.001 0.000 0.299 175 H C 2.102 177.262 175.328 -0.280 0.000 1.097 175 H CA 0.475 56.271 56.048 -0.420 0.000 1.311 175 H CB 0.059 29.461 29.762 -0.600 0.000 1.377 175 H HN -0.023 nan 8.280 nan 0.000 0.504 176 L N 0.739 121.829 121.223 -0.222 0.000 2.187 176 L HA -0.136 4.203 4.340 -0.001 0.000 0.213 176 L C 2.613 179.307 176.870 -0.293 0.000 1.100 176 L CA 1.612 56.277 54.840 -0.291 0.000 0.765 176 L CB -0.835 41.079 42.059 -0.242 0.000 0.904 176 L HN 0.368 nan 8.230 nan 0.000 0.437 177 A N -0.768 121.928 122.820 -0.206 0.000 1.898 177 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 177 A C 2.367 179.831 177.584 -0.198 0.000 1.181 177 A CA 1.297 53.201 52.037 -0.222 0.000 0.620 177 A CB -0.396 18.607 19.000 0.005 0.000 0.819 177 A HN 0.413 nan 8.150 nan 0.000 0.442 178 R N -1.071 119.366 120.500 -0.104 0.000 2.120 178 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 178 R C 1.056 177.288 176.300 -0.114 0.000 1.123 178 R CA 0.689 56.757 56.100 -0.054 0.000 0.975 178 R CB -0.864 29.468 30.300 0.053 0.000 0.866 178 R HN 0.490 nan 8.270 nan 0.000 0.446 182 Q N 1.101 120.870 119.800 -0.052 0.000 2.096 182 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 182 Q C 1.078 177.054 176.000 -0.041 0.000 0.982 182 Q CA 1.233 57.011 55.803 -0.042 0.000 0.850 182 Q CB 0.019 28.725 28.738 -0.053 0.000 0.901 182 Q HN 0.231 nan 8.270 nan 0.000 0.422 183 E N -0.255 119.910 120.200 -0.058 0.000 2.416 183 E HA 0.108 4.457 4.350 -0.001 0.000 0.189 183 E C 0.390 176.977 176.600 -0.021 0.000 1.091 183 E CA 0.350 56.722 56.400 -0.045 0.000 0.889 183 E CB -0.285 29.375 29.700 -0.066 0.000 1.015 183 E HN 0.447 nan 8.360 nan 0.000 0.479 184 G N 2.042 110.836 108.800 -0.010 0.000 2.366 184 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.299 184 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.299 184 G C 0.128 175.048 174.900 0.033 0.000 1.020 184 G CA 0.108 45.216 45.100 0.014 0.000 1.026 184 G HN 0.190 nan 8.290 nan 0.000 0.512 185 I N 0.963 121.556 120.570 0.037 0.000 2.382 185 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 185 I C 1.267 177.500 176.117 0.193 0.000 1.002 185 I CA -0.006 61.349 61.300 0.092 0.000 1.135 185 I CB 1.304 39.337 38.000 0.054 0.000 1.288 185 I HN 0.262 nan 8.210 nan 0.000 0.448 186 S N 5.877 121.701 115.700 0.208 0.000 2.503 186 S HA 0.250 4.719 4.470 -0.001 0.000 0.215 186 S C 0.751 175.481 174.600 0.216 0.000 1.003 186 S CA -0.204 58.131 58.200 0.225 0.000 0.910 186 S CB 0.274 63.549 63.200 0.125 0.000 0.790 186 S HN 0.622 nan 8.310 nan 0.000 0.514 187 R N 1.115 121.771 120.500 0.260 0.000 2.360 187 R HA 0.606 4.946 4.340 -0.001 0.000 0.318 187 R C -1.650 174.858 176.300 0.348 0.000 0.950 187 R CA -0.680 55.560 56.100 0.234 0.000 0.837 187 R CB 1.195 31.647 30.300 0.254 0.000 1.165 187 R HN 0.573 nan 8.270 nan 0.000 0.458 188 Y N -0.603 119.802 120.300 0.175 0.000 2.604 188 Y HA 0.427 4.976 4.550 -0.001 0.000 0.331 188 Y C -1.824 173.658 175.900 -0.698 0.000 1.158 188 Y CA -1.320 56.659 58.100 -0.201 0.000 1.056 188 Y CB 1.409 39.798 38.460 -0.119 0.000 1.330 188 Y HN 0.379 nan 8.280 nan 0.000 0.457 189 L N 3.926 124.622 121.223 -0.878 0.000 2.295 189 L HA 0.724 5.063 4.340 -0.001 0.000 0.281 189 L C -1.448 175.273 176.870 -0.248 0.000 1.018 189 L CA -0.969 53.383 54.840 -0.813 0.000 0.841 189 L CB 1.189 42.581 42.059 -1.113 0.000 1.218 189 L HN 0.737 nan 8.230 nan 0.000 0.424 190 V N 3.598 123.491 119.914 -0.034 0.000 2.555 190 V HA 0.686 4.805 4.120 -0.001 0.000 0.302 190 V C -0.363 175.754 176.094 0.038 0.000 1.038 190 V CA -0.220 62.103 62.300 0.037 0.000 0.887 190 V CB 2.365 34.222 31.823 0.056 0.000 0.991 190 V HN 0.885 nan 8.190 nan 0.000 0.434 191 S N 3.806 119.553 115.700 0.078 0.000 2.537 191 S HA 0.790 5.260 4.470 -0.001 0.000 0.271 191 S C -1.530 173.164 174.600 0.156 0.000 1.148 191 S CA -0.735 57.520 58.200 0.092 0.000 0.868 191 S CB 1.936 65.179 63.200 0.071 0.000 1.115 191 S HN 0.466 nan 8.310 nan 0.000 0.461 192 V N 2.628 122.625 119.914 0.137 0.000 2.447 192 V HA 0.759 4.878 4.120 -0.001 0.000 0.292 192 V C 1.180 177.360 176.094 0.143 0.000 1.021 192 V CA 0.518 62.922 62.300 0.173 0.000 0.850 192 V CB 0.442 32.338 31.823 0.122 0.000 1.005 192 V HN 1.835 nan 8.190 nan 0.000 0.426 193 G N 4.983 113.879 108.800 0.160 0.000 2.591 193 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.298 193 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.298 193 G C 1.061 176.030 174.900 0.116 0.000 1.195 193 G CA 0.613 45.794 45.100 0.135 0.000 0.989 193 G HN 1.494 nan 8.290 nan 0.000 0.551 194 G N 0.705 109.570 108.800 0.109 0.000 2.712 194 G HA2 0.553 4.513 3.960 -0.001 0.000 0.212 194 G HA3 0.553 4.513 3.960 -0.001 0.000 0.212 194 G C 0.734 175.695 174.900 0.103 0.000 1.142 194 G CA 1.533 46.697 45.100 0.106 0.000 0.789 194 G HN 1.813 nan 8.290 nan 0.000 0.535 195 A N 0.018 122.898 122.820 0.099 0.000 2.309 195 A HA 0.781 5.101 4.320 -0.001 0.000 0.298 195 A C -0.982 176.647 177.584 0.074 0.000 1.165 195 A CA -0.225 51.866 52.037 0.089 0.000 0.821 195 A CB 0.965 20.018 19.000 0.088 0.000 1.102 195 A HN 0.177 nan 8.150 nan 0.000 0.500 196 L N 2.022 123.283 121.223 0.062 0.000 2.424 196 L HA 0.527 4.866 4.340 -0.001 0.000 0.258 196 L C -0.470 176.423 176.870 0.038 0.000 0.995 196 L CA -0.473 54.394 54.840 0.044 0.000 0.821 196 L CB 2.193 44.271 42.059 0.031 0.000 1.383 196 L HN 0.633 nan 8.230 nan 0.000 0.410 197 N N 0.445 119.167 118.700 0.037 0.000 2.296 197 N HA 0.551 5.290 4.740 -0.001 0.000 0.294 197 N C -1.460 174.043 175.510 -0.012 0.000 1.033 197 N CA -0.357 52.722 53.050 0.049 0.000 0.839 197 N CB 2.451 41.007 38.487 0.114 0.000 1.395 197 N HN 0.583 nan 8.380 nan 0.000 0.479 198 S N 1.913 117.582 115.700 -0.052 0.000 2.513 198 S HA 0.680 5.150 4.470 -0.001 0.000 0.299 198 S C -0.750 173.757 174.600 -0.155 0.000 1.087 198 S CA -0.682 57.441 58.200 -0.129 0.000 1.012 198 S CB 1.340 64.554 63.200 0.023 0.000 1.044 198 S HN 0.607 nan 8.310 nan 0.000 0.485 199 R N 2.491 122.829 120.500 -0.269 0.000 2.522 199 R HA 0.536 4.875 4.340 -0.001 0.000 0.273 199 R C -0.197 176.098 176.300 -0.007 0.000 1.133 199 R CA 0.486 56.446 56.100 -0.234 0.000 0.969 199 R CB 0.951 30.909 30.300 -0.570 0.000 1.235 199 R HN 1.363 nan 8.270 nan 0.000 0.433 203 G N 0.060 108.621 108.800 -0.398 0.000 2.514 203 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 203 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 203 G C 0.265 175.070 174.900 -0.159 0.000 1.198 203 G CA 1.147 46.147 45.100 -0.166 0.000 0.780 203 G HN 0.673 nan 8.290 nan 0.000 0.565 204 E N -0.424 119.672 120.200 -0.173 0.000 2.369 204 E HA 0.429 4.778 4.350 -0.001 0.000 0.255 204 E C 1.015 177.510 176.600 -0.175 0.000 1.172 204 E CA -0.142 56.176 56.400 -0.136 0.000 0.932 204 E CB 0.625 30.258 29.700 -0.113 0.000 1.040 204 E HN 0.121 nan 8.360 nan 0.000 0.454 205 G N 1.198 109.920 108.800 -0.130 0.000 3.352 205 G HA2 0.114 4.074 3.960 -0.001 0.000 0.236 205 G HA3 0.114 4.074 3.960 -0.001 0.000 0.236 205 G C -0.181 174.630 174.900 -0.147 0.000 1.324 205 G CA 0.168 45.188 45.100 -0.132 0.000 1.404 205 G HN 0.122 nan 8.290 nan 0.000 0.542 206 L N -0.547 120.559 121.223 -0.195 0.000 2.322 206 L HA 0.445 4.785 4.340 -0.001 0.000 0.269 206 L C -2.208 174.505 176.870 -0.261 0.000 1.012 206 L CA -2.506 52.227 54.840 -0.179 0.000 0.815 206 L CB 2.429 44.405 42.059 -0.138 0.000 1.295 206 L HN -0.145 nan 8.230 nan 0.000 0.438 207 P HA -0.048 nan 4.420 nan 0.000 0.269 207 P C -1.284 175.938 177.300 -0.129 0.000 1.209 207 P CA -0.218 62.800 63.100 -0.138 0.000 0.776 207 P CB 0.254 31.942 31.700 -0.019 0.000 0.876 208 W N 2.601 123.891 121.300 -0.016 0.000 2.295 208 W HA 0.103 4.763 4.660 -0.001 0.000 0.335 208 W C 0.975 177.492 176.519 -0.004 0.000 1.351 208 W CA -0.016 57.323 57.345 -0.009 0.000 1.273 208 W CB -0.179 29.274 29.460 -0.012 0.000 1.214 208 W HN 0.157 nan 8.180 nan 0.000 0.563 209 R N 2.037 122.667 120.500 0.217 0.000 2.316 209 R HA 0.284 4.623 4.340 -0.001 0.000 0.314 209 R C -0.811 175.568 176.300 0.130 0.000 1.069 209 R CA -0.356 55.821 56.100 0.129 0.000 0.959 209 R CB 0.392 30.745 30.300 0.088 0.000 0.987 209 R HN 0.232 nan 8.270 nan 0.000 0.446 210 V N 3.421 123.393 119.914 0.097 0.000 2.326 210 V HA 0.351 4.470 4.120 -0.001 0.000 0.281 210 V C -0.042 176.097 176.094 0.075 0.000 1.015 210 V CA -0.791 61.557 62.300 0.080 0.000 0.823 210 V CB 1.412 33.270 31.823 0.058 0.000 1.009 210 V HN 0.866 nan 8.190 nan 0.000 0.436 211 A N 7.195 130.062 122.820 0.078 0.000 2.309 211 A HA 0.744 5.063 4.320 -0.001 0.000 0.290 211 A C 0.046 177.698 177.584 0.114 0.000 1.206 211 A CA -0.450 51.637 52.037 0.083 0.000 0.850 211 A CB 0.168 19.207 19.000 0.065 0.000 1.118 211 A HN 0.899 nan 8.150 nan 0.000 0.523 212 I N 0.204 120.865 120.570 0.153 0.000 2.612 212 I HA 0.311 4.480 4.170 -0.001 0.000 0.295 212 I C 0.120 176.381 176.117 0.239 0.000 1.011 212 I CA -0.771 60.677 61.300 0.247 0.000 1.326 212 I CB 0.735 38.944 38.000 0.348 0.000 1.427 212 I HN 0.638 nan 8.210 nan 0.000 0.537 213 Q N 3.854 123.796 119.800 0.237 0.000 2.349 213 Q HA 0.137 4.477 4.340 -0.001 0.000 0.287 213 Q C -0.373 175.720 176.000 0.156 0.000 1.044 213 Q CA 0.106 55.997 55.803 0.145 0.000 0.918 213 Q CB 0.823 29.618 28.738 0.096 0.000 1.242 213 Q HN 0.539 nan 8.270 nan 0.000 0.405 224 A N 0.790 123.637 122.820 0.046 0.000 2.587 224 A HA 0.335 4.655 4.320 -0.001 0.000 0.235 224 A C 0.210 177.816 177.584 0.038 0.000 1.044 224 A CA 0.411 52.461 52.037 0.022 0.000 0.754 224 A CB 0.442 19.427 19.000 -0.025 0.000 0.968 224 A HN 0.313 nan 8.150 nan 0.000 0.509 225 V N 3.222 123.155 119.914 0.030 0.000 2.667 225 V HA 0.592 4.712 4.120 -0.001 0.000 0.308 225 V C 0.176 176.287 176.094 0.028 0.000 1.048 225 V CA -0.096 62.226 62.300 0.038 0.000 0.928 225 V CB 1.710 33.554 31.823 0.034 0.000 1.004 225 V HN 1.130 nan 8.190 nan 0.000 0.444 226 V N 0.611 120.540 119.914 0.025 0.000 3.074 226 V HA 0.815 4.934 4.120 -0.001 0.000 0.314 226 V C -1.087 175.017 176.094 0.017 0.000 1.117 226 V CA -0.870 61.426 62.300 -0.007 0.000 1.014 226 V CB 2.170 33.927 31.823 -0.110 0.000 1.057 226 V HN 0.870 nan 8.190 nan 0.000 0.438 227 D N 1.765 122.192 120.400 0.045 0.000 2.471 227 D HA 0.464 5.103 4.640 -0.001 0.000 0.245 227 D C 0.180 176.561 176.300 0.135 0.000 1.116 227 D CA -0.475 53.573 54.000 0.080 0.000 0.853 227 D CB 1.298 42.138 40.800 0.067 0.000 1.123 227 D HN 0.833 nan 8.370 nan 0.000 0.540 228 I N 0.658 121.270 120.570 0.071 0.000 3.736 228 I HA 0.397 4.567 4.170 -0.001 0.000 0.338 228 I C 0.237 176.456 176.117 0.171 0.000 1.558 228 I CA -0.857 60.466 61.300 0.038 0.000 1.147 228 I CB -0.264 37.655 38.000 -0.134 0.000 1.275 228 I HN 0.109 nan 8.210 nan 0.000 0.454 229 N N 3.078 121.889 118.700 0.185 0.000 2.315 229 N HA 0.004 4.744 4.740 -0.001 0.000 0.270 229 N C 1.317 176.938 175.510 0.184 0.000 1.329 229 N CA 1.759 54.904 53.050 0.158 0.000 0.860 229 N CB 0.464 39.026 38.487 0.126 0.000 1.095 229 N HN 0.736 nan 8.380 nan 0.000 0.487 230 G N 1.769 110.617 108.800 0.079 0.000 2.143 230 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.249 230 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.249 230 G C -0.146 174.673 174.900 -0.135 0.000 0.981 230 G CA 0.627 45.723 45.100 -0.006 0.000 0.665 230 G HN 0.817 nan 8.290 nan 0.000 0.528 231 H N -1.082 117.999 119.070 0.019 0.000 2.906 231 H HA 0.700 5.256 4.556 -0.001 0.000 0.337 231 H C 0.597 175.902 175.328 -0.039 0.000 1.257 231 H CA 0.250 56.291 56.048 -0.012 0.000 1.192 231 H CB 1.674 31.387 29.762 -0.083 0.000 1.912 231 H HN 0.544 nan 8.280 nan 0.000 0.573 232 G N -0.128 108.731 108.800 0.099 0.000 2.533 232 G HA2 0.607 4.567 3.960 -0.001 0.000 0.304 232 G HA3 0.607 4.567 3.960 -0.001 0.000 0.304 232 G C -1.491 173.419 174.900 0.017 0.000 1.263 232 G CA -0.527 44.603 45.100 0.051 0.000 0.964 232 G HN 0.572 nan 8.290 nan 0.000 0.479 233 I N -0.241 120.345 120.570 0.028 0.000 2.894 233 I HA 0.755 4.924 4.170 -0.001 0.000 0.302 233 I C -1.034 175.134 176.117 0.085 0.000 1.188 233 I CA -0.814 60.510 61.300 0.039 0.000 1.014 233 I CB 2.437 40.441 38.000 0.007 0.000 1.242 233 I HN 0.622 nan 8.210 nan 0.000 0.430 234 S N 3.393 119.164 115.700 0.118 0.000 2.562 234 S HA 0.565 5.034 4.470 -0.001 0.000 0.274 234 S C -0.999 173.691 174.600 0.150 0.000 1.160 234 S CA -0.320 57.958 58.200 0.130 0.000 0.933 234 S CB 1.775 65.055 63.200 0.133 0.000 1.100 234 S HN 0.664 nan 8.310 nan 0.000 0.468 235 T N 2.743 117.384 114.554 0.146 0.000 2.945 235 T HA 0.809 5.158 4.350 -0.001 0.000 0.286 235 T C -0.805 173.985 174.700 0.150 0.000 1.025 235 T CA -0.479 61.712 62.100 0.152 0.000 1.039 235 T CB 1.546 70.508 68.868 0.157 0.000 1.068 235 T HN 0.663 nan 8.240 nan 0.000 0.497 236 S N -0.084 115.697 115.700 0.135 0.000 2.542 236 S HA 0.738 5.208 4.470 -0.001 0.000 0.276 236 S C -0.746 173.877 174.600 0.037 0.000 1.148 236 S CA -0.205 58.068 58.200 0.123 0.000 0.886 236 S CB 1.121 64.383 63.200 0.104 0.000 1.109 236 S HN 1.169 nan 8.310 nan 0.000 0.458 237 G N 1.050 109.819 108.800 -0.052 0.000 2.606 237 G HA2 0.615 4.574 3.960 -0.001 0.000 0.300 237 G HA3 0.615 4.574 3.960 -0.001 0.000 0.300 237 G C -1.525 173.028 174.900 -0.578 0.000 1.360 237 G CA -0.284 44.584 45.100 -0.385 0.000 0.783 237 G HN 0.936 nan 8.290 nan 0.000 0.484 238 S N -0.783 114.525 115.700 -0.654 0.000 2.566 238 S HA 0.586 5.056 4.470 -0.001 0.000 0.324 238 S C -0.361 173.901 174.600 -0.564 0.000 1.081 238 S CA -0.623 57.311 58.200 -0.445 0.000 1.105 238 S CB 0.427 63.488 63.200 -0.232 0.000 0.981 238 S HN 0.472 nan 8.310 nan 0.000 0.464 239 Y N 2.735 123.005 120.300 -0.050 0.000 2.498 239 Y HA 0.327 4.876 4.550 -0.001 0.000 0.259 239 Y C 1.849 177.689 175.900 -0.101 0.000 1.086 239 Y CA 0.122 58.193 58.100 -0.049 0.000 1.287 239 Y CB -0.336 38.104 38.460 -0.033 0.000 1.146 239 Y HN 0.721 nan 8.280 nan 0.000 0.523 240 R N 2.355 122.812 120.500 -0.071 0.000 2.763 240 R HA -0.119 4.220 4.340 -0.001 0.000 0.348 240 R C 0.325 176.539 176.300 -0.143 0.000 0.826 240 R CA 0.600 56.561 56.100 -0.231 0.000 1.109 240 R CB -2.191 27.799 30.300 -0.516 0.000 0.889 240 R HN 0.458 nan 8.270 nan 0.000 0.402 241 N N -0.332 118.317 118.700 -0.086 0.000 2.730 241 N HA -0.265 4.475 4.740 -0.001 0.000 0.266 241 N C 0.498 175.987 175.510 -0.036 0.000 0.949 241 N CA 2.287 55.312 53.050 -0.042 0.000 0.829 241 N CB -1.353 37.104 38.487 -0.050 0.000 0.916 241 N HN 1.101 nan 8.380 nan 0.000 0.558 242 Y N -3.855 116.438 120.300 -0.013 0.000 2.515 242 Y HA 0.357 4.906 4.550 -0.001 0.000 0.267 242 Y C 0.709 176.636 175.900 0.045 0.000 1.058 242 Y CA 0.234 58.319 58.100 -0.025 0.000 1.231 242 Y CB -0.186 38.228 38.460 -0.077 0.000 1.350 242 Y HN 0.334 nan 8.280 nan 0.000 0.554 243 Y N 0.321 120.702 120.300 0.135 0.000 2.491 243 Y HA 0.643 5.193 4.550 -0.001 0.000 0.334 243 Y C 0.623 176.692 175.900 0.282 0.000 0.969 243 Y CA -1.251 57.025 58.100 0.293 0.000 1.241 243 Y CB -0.214 38.445 38.460 0.331 0.000 1.105 243 Y HN 1.649 nan 8.280 nan 0.000 0.503 244 E N -0.397 120.077 120.200 0.457 0.000 2.513 244 E HA 0.353 4.702 4.350 -0.001 0.000 0.156 244 E C -0.382 176.305 176.600 0.144 0.000 1.740 244 E CA 1.266 57.854 56.400 0.314 0.000 0.646 244 E CB -2.396 27.422 29.700 0.197 0.000 1.080 244 E HN 2.937 nan 8.360 nan 0.000 0.345 245 L N -2.417 118.867 121.223 0.101 0.000 2.775 245 L HA 0.982 5.322 4.340 -0.001 0.000 0.263 245 L C 0.087 176.975 176.870 0.029 0.000 1.017 245 L CA 0.594 55.466 54.840 0.053 0.000 0.891 245 L CB 0.664 42.746 42.059 0.039 0.000 1.482 245 L HN 1.531 nan 8.230 nan 0.000 0.410 246 D N -1.304 119.107 120.400 0.019 0.000 2.569 246 D HA 0.756 5.395 4.640 -0.001 0.000 0.266 246 D C 1.339 177.642 176.300 0.004 0.000 1.164 246 D CA -0.010 53.995 54.000 0.009 0.000 1.071 246 D CB 1.591 42.398 40.800 0.012 0.000 1.183 246 D HN 2.838 nan 8.370 nan 0.000 0.613 247 G N -2.141 106.660 108.800 0.002 0.000 2.168 247 G HA2 0.174 4.134 3.960 -0.001 0.000 0.257 247 G HA3 0.174 4.134 3.960 -0.001 0.000 0.257 247 G C 0.823 175.720 174.900 -0.004 0.000 0.997 247 G CA 1.434 46.535 45.100 0.002 0.000 0.708 247 G HN 1.827 nan 8.290 nan 0.000 0.520 248 K N -1.124 119.269 120.400 -0.011 0.000 2.362 248 K HA 0.536 4.856 4.320 -0.001 0.000 0.261 248 K C 0.562 177.149 176.600 -0.022 0.000 1.195 248 K CA 2.443 58.716 56.287 -0.023 0.000 1.233 248 K CB -0.844 31.637 32.500 -0.031 0.000 0.795 248 K HN 2.445 nan 8.250 nan 0.000 0.498 249 R N 1.453 121.937 120.500 -0.027 0.000 2.858 249 R HA 0.691 5.030 4.340 -0.001 0.000 0.252 249 R C -0.100 176.186 176.300 -0.024 0.000 1.063 249 R CA -0.148 55.943 56.100 -0.016 0.000 0.955 249 R CB -0.626 29.679 30.300 0.008 0.000 1.259 249 R HN 2.438 nan 8.270 nan 0.000 0.477 250 L N -0.600 120.613 121.223 -0.017 0.000 2.648 250 L HA -0.060 4.280 4.340 -0.001 0.000 0.643 250 L C -0.311 176.494 176.870 -0.110 0.000 1.007 250 L CA 0.623 55.454 54.840 -0.016 0.000 1.346 250 L CB -1.671 40.428 42.059 0.066 0.000 1.929 250 L HN 1.608 nan 8.230 nan 0.000 0.915 251 S N 2.752 118.363 115.700 -0.148 0.000 2.499 251 S HA 0.485 4.955 4.470 -0.001 0.000 0.279 251 S C 0.897 175.328 174.600 -0.281 0.000 1.219 251 S CA -0.122 57.953 58.200 -0.209 0.000 1.062 251 S CB 0.620 63.697 63.200 -0.206 0.000 0.978 251 S HN 0.812 nan 8.310 nan 0.000 0.489 252 H N 2.594 121.324 119.070 -0.566 0.000 2.539 252 H HA 0.211 4.767 4.556 -0.001 0.000 0.269 252 H C -0.099 175.083 175.328 -0.243 0.000 0.980 252 H CA -0.211 55.377 56.048 -0.767 0.000 1.152 252 H CB 0.514 29.860 29.762 -0.693 0.000 1.407 252 H HN 0.259 nan 8.280 nan 0.000 0.564 253 V N 3.323 123.188 119.914 -0.082 0.000 2.432 253 V HA 0.031 4.150 4.120 -0.001 0.000 0.271 253 V C 0.247 176.298 176.094 -0.072 0.000 1.046 253 V CA -0.289 61.988 62.300 -0.038 0.000 0.945 253 V CB 1.651 33.441 31.823 -0.054 0.000 0.992 253 V HN 0.258 nan 8.190 nan 0.000 0.471 254 I N 4.670 125.218 120.570 -0.037 0.000 2.354 254 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 254 I C -0.052 176.042 176.117 -0.037 0.000 0.989 254 I CA -0.211 61.034 61.300 -0.092 0.000 1.188 254 I CB 1.522 39.443 38.000 -0.131 0.000 1.342 254 I HN 0.613 nan 8.210 nan 0.000 0.457 255 D N 10.439 130.812 120.400 -0.045 0.000 2.363 255 D HA 0.116 4.755 4.640 -0.001 0.000 0.263 255 D C -1.638 174.671 176.300 0.016 0.000 1.258 255 D CA -1.573 52.425 54.000 -0.003 0.000 0.907 255 D CB 1.440 42.237 40.800 -0.005 0.000 1.107 255 D HN 0.392 nan 8.370 nan 0.000 0.495 256 P HA -0.141 nan 4.420 nan 0.000 0.236 256 P C 0.858 178.184 177.300 0.042 0.000 1.172 256 P CA 0.763 63.888 63.100 0.042 0.000 0.759 256 P CB 0.612 32.339 31.700 0.044 0.000 0.843 257 Q N 0.010 119.832 119.800 0.036 0.000 2.226 257 Q HA -0.029 4.310 4.340 -0.001 0.000 0.199 257 Q C 2.223 178.245 176.000 0.038 0.000 0.945 257 Q CA 1.868 57.692 55.803 0.035 0.000 0.861 257 Q CB -0.772 27.984 28.738 0.030 0.000 0.953 257 Q HN 0.279 nan 8.270 nan 0.000 0.490 258 T N -4.385 110.191 114.554 0.037 0.000 3.054 258 T HA 0.234 4.583 4.350 -0.001 0.000 0.259 258 T C 1.469 176.212 174.700 0.072 0.000 1.092 258 T CA 0.702 62.829 62.100 0.044 0.000 1.121 258 T CB 0.170 69.057 68.868 0.031 0.000 0.912 258 T HN 0.405 nan 8.240 nan 0.000 0.489 259 G N 2.392 111.237 108.800 0.076 0.000 2.184 259 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 259 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 259 G C 0.139 175.164 174.900 0.207 0.000 0.975 259 G CA 0.359 45.540 45.100 0.135 0.000 0.642 259 G HN 1.007 nan 8.290 nan 0.000 0.536 260 R N -0.941 119.606 120.500 0.078 0.000 2.939 260 R HA 0.755 5.095 4.340 -0.001 0.000 0.254 260 R C -3.168 172.986 176.300 -0.245 0.000 1.123 260 R CA -2.381 53.697 56.100 -0.036 0.000 1.020 260 R CB 0.726 31.090 30.300 0.107 0.000 1.206 260 R HN 0.036 nan 8.270 nan 0.000 0.491 261 P HA 0.001 nan 4.420 nan 0.000 0.266 261 P C -0.215 176.956 177.300 -0.215 0.000 1.195 261 P CA -0.074 62.836 63.100 -0.317 0.000 0.768 261 P CB 0.327 31.834 31.700 -0.322 0.000 0.838 262 I N -0.422 120.009 120.570 -0.232 0.000 2.754 262 I HA 0.095 4.264 4.170 -0.001 0.000 0.285 262 I C 0.625 176.532 176.117 -0.350 0.000 1.166 262 I CA 0.269 61.381 61.300 -0.313 0.000 1.417 262 I CB 0.487 38.212 38.000 -0.457 0.000 1.382 262 I HN 0.423 nan 8.210 nan 0.000 0.588 263 E N 1.751 121.743 120.200 -0.347 0.000 2.413 263 E HA 0.020 4.369 4.350 -0.001 0.000 0.203 263 E C -0.042 176.421 176.600 -0.228 0.000 0.957 263 E CA -0.142 56.119 56.400 -0.232 0.000 0.950 263 E CB 0.149 29.781 29.700 -0.113 0.000 0.957 263 E HN 0.861 nan 8.360 nan 0.000 0.497 264 H N 1.107 120.136 119.070 -0.069 0.000 2.767 264 H HA 0.068 4.623 4.556 -0.001 0.000 0.380 264 H C 0.403 175.675 175.328 -0.094 0.000 1.409 264 H CA 0.244 56.246 56.048 -0.078 0.000 1.463 264 H CB -0.064 29.649 29.762 -0.081 0.000 1.514 264 H HN -0.033 nan 8.280 nan 0.000 0.619 265 N N 0.455 119.243 118.700 0.146 0.000 2.321 265 N HA 0.104 4.843 4.740 -0.001 0.000 0.242 265 N C -0.600 174.925 175.510 0.025 0.000 1.141 265 N CA -0.436 52.635 53.050 0.035 0.000 0.864 265 N CB 0.437 38.894 38.487 -0.051 0.000 1.100 265 N HN 0.249 nan 8.380 nan 0.000 0.510 266 L N 2.130 123.432 121.223 0.133 0.000 2.342 266 L HA 0.118 4.457 4.340 -0.001 0.000 0.285 266 L C 0.978 177.838 176.870 -0.016 0.000 1.095 266 L CA -0.233 54.577 54.840 -0.050 0.000 0.843 266 L CB 1.168 43.065 42.059 -0.270 0.000 1.201 266 L HN 0.106 nan 8.230 nan 0.000 0.445 267 V N 1.250 121.123 119.914 -0.069 0.000 3.307 267 V HA 0.372 4.492 4.120 -0.001 0.000 0.253 267 V C 0.754 176.734 176.094 -0.190 0.000 1.149 267 V CA 0.715 62.946 62.300 -0.116 0.000 1.112 267 V CB 0.009 31.806 31.823 -0.044 0.000 0.777 267 V HN 0.741 nan 8.190 nan 0.000 0.464 268 S N -0.621 114.996 115.700 -0.139 0.000 2.546 268 S HA 0.743 5.212 4.470 -0.001 0.000 0.272 268 S C -1.307 173.203 174.600 -0.151 0.000 1.140 268 S CA -0.353 57.760 58.200 -0.145 0.000 0.920 268 S CB 2.026 65.161 63.200 -0.108 0.000 1.083 268 S HN 0.310 nan 8.310 nan 0.000 0.476 269 V N 3.883 123.745 119.914 -0.087 0.000 2.525 269 V HA 0.564 4.683 4.120 -0.001 0.000 0.299 269 V C -0.264 175.852 176.094 0.036 0.000 1.034 269 V CA -0.552 61.720 62.300 -0.047 0.000 0.863 269 V CB 1.886 33.704 31.823 -0.008 0.000 0.999 269 V HN 0.885 nan 8.190 nan 0.000 0.423 270 T N 4.256 118.853 114.554 0.072 0.000 2.823 270 T HA 0.728 5.078 4.350 -0.001 0.000 0.279 270 T C -0.567 174.299 174.700 0.276 0.000 0.998 270 T CA -0.397 61.827 62.100 0.206 0.000 0.994 270 T CB 1.802 70.869 68.868 0.332 0.000 0.960 270 T HN 0.385 nan 8.240 nan 0.000 0.448 271 V N 4.244 124.313 119.914 0.258 0.000 2.656 271 V HA 0.581 4.700 4.120 -0.001 0.000 0.307 271 V C -0.564 175.626 176.094 0.161 0.000 1.051 271 V CA -0.852 61.590 62.300 0.236 0.000 0.893 271 V CB 1.976 33.925 31.823 0.211 0.000 0.999 271 V HN 0.786 nan 8.190 nan 0.000 0.426 272 I N 3.299 123.908 120.570 0.066 0.000 2.474 272 I HA 0.883 5.052 4.170 -0.001 0.000 0.294 272 I C 0.190 176.275 176.117 -0.054 0.000 1.005 272 I CA -0.249 60.954 61.300 -0.160 0.000 1.113 272 I CB 1.910 39.500 38.000 -0.684 0.000 1.289 272 I HN 0.822 nan 8.210 nan 0.000 0.436 273 A N 6.761 129.604 122.820 0.038 0.000 2.529 273 A HA 0.711 5.030 4.320 -0.001 0.000 0.296 273 A C -2.549 175.182 177.584 0.245 0.000 1.205 273 A CA -0.994 51.148 52.037 0.174 0.000 0.671 273 A CB 0.809 19.940 19.000 0.218 0.000 1.301 273 A HN 0.431 nan 8.150 nan 0.000 0.450 274 P HA -0.001 nan 4.420 nan 0.000 0.215 274 P C 0.691 178.025 177.300 0.056 0.000 1.157 274 P CA 2.161 65.310 63.100 0.081 0.000 0.863 274 P CB -0.056 31.683 31.700 0.065 0.000 0.787 275 T N -4.369 110.240 114.554 0.091 0.000 2.925 275 T HA 0.661 5.010 4.350 -0.001 0.000 0.285 275 T C 1.032 175.789 174.700 0.095 0.000 1.021 275 T CA -0.447 61.699 62.100 0.077 0.000 1.042 275 T CB 1.806 70.716 68.868 0.071 0.000 1.037 275 T HN -0.027 nan 8.240 nan 0.000 0.481 276 A N 1.295 124.160 122.820 0.075 0.000 2.066 276 A HA 0.119 4.438 4.320 -0.001 0.000 0.218 276 A C 1.972 179.614 177.584 0.096 0.000 1.157 276 A CA 0.862 52.949 52.037 0.082 0.000 0.670 276 A CB -0.797 18.240 19.000 0.061 0.000 0.804 276 A HN 0.835 nan 8.150 nan 0.000 0.453 277 L N -0.281 120.997 121.223 0.091 0.000 2.072 277 L HA -0.033 4.306 4.340 -0.001 0.000 0.205 277 L C 2.008 178.930 176.870 0.086 0.000 1.079 277 L CA 2.359 57.258 54.840 0.099 0.000 0.752 277 L CB -0.516 41.609 42.059 0.111 0.000 0.906 277 L HN 0.459 nan 8.230 nan 0.000 0.436 278 E N -0.410 119.855 120.200 0.108 0.000 2.047 278 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 278 E C 2.235 178.988 176.600 0.255 0.000 0.987 278 E CA 1.233 57.713 56.400 0.134 0.000 0.799 278 E CB -0.306 29.535 29.700 0.236 0.000 0.752 278 E HN 0.629 nan 8.360 nan 0.000 0.449 279 A N 1.247 124.221 122.820 0.257 0.000 1.903 279 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 279 A C 1.982 179.705 177.584 0.232 0.000 1.191 279 A CA 2.192 54.388 52.037 0.264 0.000 0.638 279 A CB -0.715 18.388 19.000 0.172 0.000 0.823 279 A HN 0.250 nan 8.150 nan 0.000 0.451 280 D N -0.802 119.694 120.400 0.161 0.000 2.219 280 D HA 0.060 4.699 4.640 -0.001 0.000 0.205 280 D C 2.009 178.371 176.300 0.103 0.000 0.970 280 D CA 1.254 55.332 54.000 0.130 0.000 0.851 280 D CB -0.150 40.716 40.800 0.110 0.000 0.943 280 D HN 0.370 nan 8.370 nan 0.000 0.488 281 A N -0.739 122.113 122.820 0.054 0.000 1.898 281 A HA -0.032 4.288 4.320 -0.001 0.000 0.214 281 A C 2.184 179.758 177.584 -0.017 0.000 1.183 281 A CA 0.705 52.714 52.037 -0.047 0.000 0.622 281 A CB -1.130 17.755 19.000 -0.191 0.000 0.824 281 A HN 0.348 nan 8.150 nan 0.000 0.444 282 W N 1.353 122.690 121.300 0.062 0.000 2.354 282 W HA -0.199 4.461 4.660 -0.001 0.000 0.315 282 W C 2.321 178.873 176.519 0.055 0.000 1.206 282 W CA 1.127 58.508 57.345 0.059 0.000 1.290 282 W CB -0.222 29.281 29.460 0.072 0.000 1.152 282 W HN 0.622 nan 8.180 nan 0.000 0.489 283 D N -0.841 119.752 120.400 0.321 0.000 2.158 283 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 283 D C 1.649 178.033 176.300 0.141 0.000 0.995 283 D CA 2.320 56.440 54.000 0.200 0.000 0.846 283 D CB -1.373 39.528 40.800 0.169 0.000 0.941 283 D HN 0.051 nan 8.370 nan 0.000 0.456 284 T N -0.099 114.531 114.554 0.127 0.000 2.668 284 T HA -0.003 4.346 4.350 -0.001 0.000 0.262 284 T C 2.050 176.802 174.700 0.088 0.000 1.045 284 T CA 1.990 64.145 62.100 0.092 0.000 1.152 284 T CB -0.977 67.937 68.868 0.077 0.000 0.864 284 T HN 0.454 nan 8.240 nan 0.000 0.419 285 G N 1.865 110.725 108.800 0.100 0.000 2.440 285 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.218 285 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.218 285 G C 0.671 175.634 174.900 0.106 0.000 1.154 285 G CA 0.526 45.685 45.100 0.100 0.000 0.767 285 G HN 0.270 nan 8.290 nan 0.000 0.552 289 L N 1.363 122.609 121.223 0.038 0.000 2.127 289 L HA 0.313 4.653 4.340 -0.001 0.000 0.211 289 L C 1.295 178.061 176.870 -0.173 0.000 1.089 289 L CA 1.956 56.785 54.840 -0.019 0.000 0.757 289 L CB -0.576 41.464 42.059 -0.032 0.000 0.899 289 L HN 0.720 nan 8.230 nan 0.000 0.434 290 G N -1.803 106.678 108.800 -0.532 0.000 2.710 290 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.668 290 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.668 290 G C -2.360 172.220 174.900 -0.535 0.000 1.320 290 G CA -0.483 43.947 45.100 -1.118 0.000 0.860 290 G HN -0.059 nan 8.290 nan 0.000 0.538 291 P HA -0.089 nan 4.420 nan 0.000 0.205 291 P C 1.658 178.762 177.300 -0.327 0.000 1.181 291 P CA 1.899 64.780 63.100 -0.366 0.000 0.933 291 P CB -0.062 31.466 31.700 -0.287 0.000 0.775 292 E N 0.222 120.279 120.200 -0.237 0.000 2.082 292 E HA -0.321 4.029 4.350 -0.001 0.000 0.215 292 E C 1.900 178.403 176.600 -0.162 0.000 1.048 292 E CA 2.048 58.342 56.400 -0.177 0.000 0.869 292 E CB -0.363 29.270 29.700 -0.111 0.000 0.773 292 E HN 0.102 nan 8.360 nan 0.000 0.466 293 K N -0.255 120.064 120.400 -0.135 0.000 2.097 293 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 293 K C 2.195 178.728 176.600 -0.112 0.000 1.049 293 K CA 0.897 57.126 56.287 -0.096 0.000 0.933 293 K CB -0.173 32.290 32.500 -0.062 0.000 0.717 293 K HN 0.227 nan 8.250 nan 0.000 0.442 294 A N 2.124 124.841 122.820 -0.172 0.000 1.883 294 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 294 A C 1.931 179.394 177.584 -0.201 0.000 1.186 294 A CA 1.739 53.672 52.037 -0.173 0.000 0.624 294 A CB -0.371 18.486 19.000 -0.239 0.000 0.822 294 A HN 0.216 nan 8.150 nan 0.000 0.444 295 K N -0.255 119.958 120.400 -0.312 0.000 2.063 295 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 295 K C 1.945 178.480 176.600 -0.107 0.000 1.048 295 K CA 1.743 57.841 56.287 -0.314 0.000 0.928 295 K CB -0.243 31.998 32.500 -0.432 0.000 0.713 295 K HN 0.667 nan 8.250 nan 0.000 0.442 296 E N 0.404 120.551 120.200 -0.088 0.000 2.110 296 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 296 E C 2.044 178.636 176.600 -0.014 0.000 0.988 296 E CA 1.232 57.613 56.400 -0.032 0.000 0.804 296 E CB -0.044 29.639 29.700 -0.029 0.000 0.745 296 E HN 0.044 nan 8.360 nan 0.000 0.458 297 V N 0.759 120.659 119.914 -0.022 0.000 2.323 297 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 297 V C 2.300 178.363 176.094 -0.052 0.000 1.041 297 V CA 1.130 63.430 62.300 -0.001 0.000 1.025 297 V CB -0.176 31.673 31.823 0.043 0.000 0.656 297 V HN 0.130 nan 8.190 nan 0.000 0.451 298 V N 0.151 120.025 119.914 -0.067 0.000 2.392 298 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 298 V C 2.555 178.648 176.094 -0.002 0.000 1.059 298 V CA 2.477 64.738 62.300 -0.064 0.000 1.051 298 V CB -0.781 31.064 31.823 0.037 0.000 0.658 298 V HN 0.498 nan 8.190 nan 0.000 0.455 299 R N 0.110 120.635 120.500 0.042 0.000 2.066 299 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 299 R C 2.546 178.861 176.300 0.024 0.000 1.131 299 R CA 1.724 57.859 56.100 0.058 0.000 0.955 299 R CB -0.284 30.060 30.300 0.073 0.000 0.851 299 R HN 0.396 nan 8.270 nan 0.000 0.432 300 R N 0.117 120.626 120.500 0.015 0.000 2.152 300 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 300 R C 0.775 177.084 176.300 0.015 0.000 1.117 300 R CA 1.413 57.525 56.100 0.020 0.000 0.981 300 R CB 0.206 30.524 30.300 0.030 0.000 0.870 300 R HN 0.227 nan 8.270 nan 0.000 0.451 301 E N -0.862 119.322 120.200 -0.026 0.000 2.498 301 E HA 0.093 4.442 4.350 -0.001 0.000 0.203 301 E C 0.493 177.055 176.600 -0.064 0.000 1.013 301 E CA 0.588 56.959 56.400 -0.049 0.000 0.927 301 E CB 1.065 30.659 29.700 -0.177 0.000 1.012 301 E HN 0.506 nan 8.360 nan 0.000 0.482 302 G N 2.359 111.135 108.800 -0.039 0.000 2.323 302 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.292 302 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.292 302 G C 0.175 175.054 174.900 -0.036 0.000 1.040 302 G CA 0.431 45.522 45.100 -0.015 0.000 0.942 302 G HN 0.172 nan 8.290 nan 0.000 0.506 303 L N -0.422 120.740 121.223 -0.102 0.000 2.399 303 L HA 0.685 5.024 4.340 -0.001 0.000 0.266 303 L C 0.949 177.833 176.870 0.023 0.000 1.114 303 L CA -0.468 54.289 54.840 -0.138 0.000 0.804 303 L CB 1.566 43.382 42.059 -0.405 0.000 1.146 303 L HN 0.285 nan 8.230 nan 0.000 0.451 304 A N 3.143 126.018 122.820 0.092 0.000 2.316 304 A HA 0.634 4.954 4.320 -0.001 0.000 0.311 304 A C -0.462 177.353 177.584 0.385 0.000 1.339 304 A CA -0.340 51.850 52.037 0.255 0.000 0.960 304 A CB 0.161 19.313 19.000 0.252 0.000 1.152 304 A HN 0.413 nan 8.150 nan 0.000 0.547 305 V N 2.868 123.027 119.914 0.408 0.000 2.876 305 V HA 0.455 4.574 4.120 -0.001 0.000 0.312 305 V C -0.547 175.594 176.094 0.079 0.000 1.085 305 V CA -0.627 61.868 62.300 0.326 0.000 0.945 305 V CB 1.785 33.761 31.823 0.254 0.000 1.017 305 V HN 0.886 nan 8.190 nan 0.000 0.428 309 T N 1.506 116.057 114.554 -0.006 0.000 2.886 309 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 309 T C -0.787 173.823 174.700 -0.150 0.000 1.012 309 T CA -0.938 61.120 62.100 -0.070 0.000 0.982 309 T CB 2.408 71.227 68.868 -0.082 0.000 1.018 309 T HN 0.622 nan 8.240 nan 0.000 0.451 310 K N 2.878 123.115 120.400 -0.271 0.000 2.206 310 K HA 0.241 4.561 4.320 -0.001 0.000 0.268 310 K C 0.475 176.914 176.600 -0.268 0.000 1.111 310 K CA -0.323 55.676 56.287 -0.478 0.000 0.955 310 K CB 0.308 32.426 32.500 -0.638 0.000 1.406 310 K HN 0.760 nan 8.250 nan 0.000 0.427 311 E N 2.185 122.267 120.200 -0.197 0.000 2.052 311 E HA 0.051 4.400 4.350 -0.001 0.000 0.192 311 E C 1.043 177.576 176.600 -0.111 0.000 0.958 311 E CA 0.159 56.488 56.400 -0.118 0.000 0.835 311 E CB -0.032 29.625 29.700 -0.072 0.000 0.811 311 E HN 0.662 nan 8.360 nan 0.000 0.462 312 G N 0.718 109.461 108.800 -0.094 0.000 2.510 312 G HA2 0.019 3.979 3.960 -0.001 0.000 0.280 312 G HA3 0.019 3.979 3.960 -0.001 0.000 0.280 312 G C -0.211 174.632 174.900 -0.095 0.000 1.386 312 G CA -0.308 44.751 45.100 -0.068 0.000 1.047 312 G HN -0.025 nan 8.290 nan 0.000 0.527 313 D N -0.502 119.868 120.400 -0.049 0.000 2.390 313 D HA 0.064 4.703 4.640 -0.001 0.000 0.235 313 D C 1.475 177.778 176.300 0.005 0.000 1.040 313 D CA 0.754 54.733 54.000 -0.034 0.000 0.923 313 D CB 0.041 40.844 40.800 0.004 0.000 0.886 313 D HN 0.325 nan 8.370 nan 0.000 0.532 314 S N -0.957 114.739 115.700 -0.007 0.000 2.726 314 S HA 0.657 5.127 4.470 -0.001 0.000 0.308 314 S C -0.565 174.052 174.600 0.030 0.000 1.115 314 S CA -0.947 57.330 58.200 0.128 0.000 0.965 314 S CB 1.313 64.584 63.200 0.119 0.000 1.145 314 S HN -0.140 nan 8.310 nan 0.000 0.532 315 F N 1.263 121.221 119.950 0.015 0.000 2.426 315 F HA 0.562 5.089 4.527 -0.001 0.000 0.348 315 F C 0.326 176.141 175.800 0.025 0.000 1.124 315 F CA -0.833 57.174 58.000 0.012 0.000 1.008 315 F CB 1.736 40.743 39.000 0.011 0.000 1.139 315 F HN 0.752 nan 8.300 nan 0.000 0.452 316 K N 0.277 120.764 120.400 0.145 0.000 2.123 316 K HA 0.815 5.135 4.320 -0.001 0.000 0.259 316 K C -0.407 176.280 176.600 0.146 0.000 0.960 316 K CA -0.665 55.698 56.287 0.126 0.000 0.872 316 K CB 1.567 34.115 32.500 0.080 0.000 1.079 316 K HN 0.592 nan 8.250 nan 0.000 0.440 317 T N -1.274 113.384 114.554 0.173 0.000 2.950 317 T HA 0.604 4.953 4.350 -0.001 0.000 0.288 317 T C -1.089 173.783 174.700 0.287 0.000 1.035 317 T CA -0.816 61.424 62.100 0.232 0.000 1.028 317 T CB 0.789 69.854 68.868 0.329 0.000 1.109 317 T HN 0.874 nan 8.240 nan 0.000 0.514 321 P HA -0.106 nan 4.420 nan 0.000 0.215 321 P C 1.286 178.567 177.300 -0.031 0.000 1.157 321 P CA 1.616 64.661 63.100 -0.091 0.000 0.874 321 P CB -0.070 31.587 31.700 -0.071 0.000 0.790 322 Q N -2.014 117.791 119.800 0.009 0.000 2.248 322 Q HA -0.173 4.167 4.340 -0.001 0.000 0.208 322 Q C 1.864 177.938 176.000 0.124 0.000 0.984 322 Q CA 1.256 57.080 55.803 0.035 0.000 0.875 322 Q CB -1.020 27.763 28.738 0.075 0.000 0.910 322 Q HN 0.281 nan 8.270 nan 0.000 0.433 323 F N 0.750 120.730 119.950 0.051 0.000 2.367 323 F HA 0.010 4.537 4.527 -0.001 0.000 0.298 323 F C 1.452 177.297 175.800 0.076 0.000 1.094 323 F CA 0.910 58.993 58.000 0.139 0.000 1.409 323 F CB 0.221 39.252 39.000 0.050 0.000 1.064 323 F HN -0.117 nan 8.300 nan 0.000 0.528 324 K N -0.042 120.463 120.400 0.175 0.000 2.097 324 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 324 K C 2.030 178.585 176.600 -0.074 0.000 1.050 324 K CA 1.461 57.785 56.287 0.063 0.000 0.938 324 K CB -0.446 32.049 32.500 -0.009 0.000 0.718 324 K HN 0.295 nan 8.250 nan 0.000 0.442 325 S N 0.438 116.027 115.700 -0.185 0.000 2.537 325 S HA -0.093 4.377 4.470 -0.001 0.000 0.240 325 S C 1.464 175.783 174.600 -0.469 0.000 0.981 325 S CA 0.826 58.828 58.200 -0.331 0.000 0.948 325 S CB -0.448 62.501 63.200 -0.418 0.000 0.759 325 S HN 0.191 nan 8.310 nan 0.000 0.531 326 F N 1.063 120.861 119.950 -0.254 0.000 2.714 326 F HA 0.412 4.939 4.527 -0.001 0.000 0.294 326 F C 0.929 176.592 175.800 -0.229 0.000 1.120 326 F CA -0.555 57.264 58.000 -0.302 0.000 1.398 326 F CB -0.017 38.679 39.000 -0.506 0.000 1.120 326 F HN 0.064 nan 8.300 nan 0.000 0.589 327 L N 1.342 122.544 121.223 -0.034 0.000 2.525 327 L HA -0.028 4.312 4.340 -0.001 0.000 0.278 327 L C 0.180 177.037 176.870 -0.021 0.000 1.218 327 L CA -0.329 54.503 54.840 -0.014 0.000 0.878 327 L CB 0.479 42.538 42.059 -0.000 0.000 1.127 327 L HN -0.233 nan 8.230 nan 0.000 0.492 328 V N 3.643 123.552 119.914 -0.008 0.000 2.242 328 V HA 0.020 4.140 4.120 -0.001 0.000 0.242 328 V C 1.252 177.335 176.094 -0.018 0.000 1.240 328 V CA 0.199 62.492 62.300 -0.011 0.000 1.211 328 V CB -0.091 31.731 31.823 -0.001 0.000 1.338 328 V HN 0.940 nan 8.190 nan 0.000 0.499 329 S N 3.721 119.404 115.700 -0.028 0.000 3.232 329 S HA 0.505 4.974 4.470 -0.001 0.000 0.298 329 S C 0.712 175.298 174.600 -0.024 0.000 1.159 329 S CA 1.107 59.291 58.200 -0.028 0.000 1.240 329 S CB -0.475 62.703 63.200 -0.037 0.000 1.584 329 S HN 1.277 nan 8.310 nan 0.000 0.558 330 E N -1.406 118.783 120.200 -0.019 0.000 1.610 330 E HA 0.688 5.037 4.350 -0.001 0.000 0.208 330 E C -0.407 176.185 176.600 -0.014 0.000 2.349 330 E CA 0.216 56.605 56.400 -0.018 0.000 1.502 330 E CB -1.215 28.472 29.700 -0.021 0.000 0.943 330 E HN 1.675 nan 8.360 nan 0.000 0.798 331 K N 0.000 120.391 120.400 -0.014 0.000 2.780 331 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 331 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 331 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 331 K HN 0.000 nan 8.250 nan 0.000 0.543