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 1sav_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVLRGTVTDF XGFDERADAE TLRKAMKGLG TDEESILTLL TSRSNAQRQE DATA SEQUENCE ISAAFKTLFG RDLLDDLKSE LTGKFEKLIV ALMKXSRLYD AYELKHALKG DATA SEQUENCE AGTNEKVLTE IIASRTXEEL RAIKQVYEEE YGSSLEDDVV GDTSGYYQRM DATA SEQUENCE LVVLLQANRD XDAGIDEAQV EQDAQALFQA GELKWGTDEE KFITIFGTRS DATA SEQUENCE VSHLRKVFDK YMTISGFQIE ETIDRETSGN LEQLLLAVVK SIRSIXAYLA DATA SEQUENCE ETLYYAMKGA GTDDHTLIRV MVSRSEIDLF NIRKEFRKNF ATSLYSMIKG DATA SEQUENCE DTSGDYKKAL LLLCGE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.024 176.000 0.040 0.000 1.003 3 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 3 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 4 V N 1.490 121.428 119.914 0.040 0.000 2.407 4 V HA 0.408 4.519 4.120 -0.015 0.000 0.278 4 V C -0.538 175.583 176.094 0.046 0.000 1.037 4 V CA -0.715 61.605 62.300 0.032 0.000 0.900 4 V CB 0.875 32.708 31.823 0.016 0.000 0.983 4 V HN 0.565 nan 8.190 nan 0.000 0.459 5 L N 5.694 126.942 121.223 0.043 0.000 2.289 5 L HA 0.580 4.911 4.340 -0.015 0.000 0.285 5 L C 0.205 177.096 176.870 0.034 0.000 1.049 5 L CA 0.176 55.051 54.840 0.058 0.000 0.804 5 L CB 1.000 43.095 42.059 0.060 0.000 1.195 5 L HN 0.606 nan 8.230 nan 0.000 0.428 6 R N 1.478 122.009 120.500 0.051 0.000 2.561 6 R HA 0.689 5.021 4.340 -0.015 0.000 0.297 6 R C -0.333 176.010 176.300 0.072 0.000 0.969 6 R CA -0.463 55.625 56.100 -0.021 0.000 0.879 6 R CB 1.909 32.078 30.300 -0.218 0.000 1.178 6 R HN 0.809 nan 8.270 nan 0.000 0.445 7 G N -0.095 108.728 108.800 0.039 0.000 2.557 7 G HA2 0.216 4.167 3.960 -0.015 0.000 0.302 7 G HA3 0.216 4.167 3.960 -0.015 0.000 0.302 7 G C 0.723 175.686 174.900 0.105 0.000 1.311 7 G CA -0.175 44.978 45.100 0.088 0.000 1.030 7 G HN 0.622 nan 8.290 nan 0.000 0.509 8 T N -3.319 111.307 114.554 0.120 0.000 3.037 8 T HA 0.225 4.566 4.350 -0.015 0.000 0.251 8 T C 0.498 175.241 174.700 0.072 0.000 1.079 8 T CA 0.095 62.274 62.100 0.132 0.000 1.067 8 T CB 0.261 69.212 68.868 0.138 0.000 0.948 8 T HN 0.201 nan 8.240 nan 0.000 0.496 9 V N 3.067 123.008 119.914 0.044 0.000 2.459 9 V HA 0.680 4.791 4.120 -0.015 0.000 0.295 9 V C 0.114 176.214 176.094 0.011 0.000 1.029 9 V CA -0.533 61.783 62.300 0.027 0.000 0.874 9 V CB 1.561 33.390 31.823 0.010 0.000 0.985 9 V HN 0.716 nan 8.190 nan 0.000 0.438 10 T N -0.022 114.540 114.554 0.013 0.000 2.883 10 T HA 0.485 4.826 4.350 -0.015 0.000 0.296 10 T C -0.799 173.904 174.700 0.004 0.000 1.117 10 T CA -0.960 61.139 62.100 -0.002 0.000 1.006 10 T CB 1.715 70.575 68.868 -0.012 0.000 1.191 10 T HN 0.404 nan 8.240 nan 0.000 0.508 11 D N 0.914 121.304 120.400 -0.017 0.000 2.571 11 D HA 0.188 4.819 4.640 -0.015 0.000 0.231 11 D C -0.277 176.046 176.300 0.038 0.000 1.133 11 D CA 0.266 54.252 54.000 -0.024 0.000 0.862 11 D CB 0.133 40.913 40.800 -0.035 0.000 1.179 11 D HN 0.474 nan 8.370 nan 0.000 0.474 15 F N 2.360 122.467 119.950 0.262 0.000 2.629 15 F HA 0.495 5.013 4.527 -0.014 0.000 0.369 15 F C -0.405 175.489 175.800 0.157 0.000 1.125 15 F CA -0.293 57.898 58.000 0.318 0.000 1.330 15 F CB 1.051 40.206 39.000 0.259 0.000 1.071 15 F HN 0.047 nan 8.300 nan 0.000 0.595 16 D N 5.062 125.088 120.400 -0.623 0.000 2.479 16 D HA 0.081 4.712 4.640 -0.015 0.000 0.246 16 D C 0.586 176.403 176.300 -0.804 0.000 1.336 16 D CA -0.296 53.342 54.000 -0.603 0.000 0.967 16 D CB 0.988 41.661 40.800 -0.211 0.000 1.275 16 D HN 0.695 nan 8.370 nan 0.000 0.577 17 E N 3.920 123.538 120.200 -0.970 0.000 2.204 17 E HA -0.136 4.205 4.350 -0.015 0.000 0.194 17 E C 0.944 177.446 176.600 -0.164 0.000 0.989 17 E CA 0.526 56.631 56.400 -0.492 0.000 0.824 17 E CB 0.150 29.724 29.700 -0.211 0.000 0.756 17 E HN 0.458 nan 8.360 nan 0.000 0.477 18 R N 0.674 121.075 120.500 -0.166 0.000 2.075 18 R HA 0.108 4.440 4.340 -0.015 0.000 0.226 18 R C 2.561 178.842 176.300 -0.031 0.000 1.114 18 R CA 1.175 57.224 56.100 -0.086 0.000 0.972 18 R CB -0.369 29.870 30.300 -0.101 0.000 0.869 18 R HN 0.263 nan 8.270 nan 0.000 0.437 19 A N 1.688 124.473 122.820 -0.060 0.000 1.902 19 A HA -0.183 4.129 4.320 -0.015 0.000 0.217 19 A C 1.466 179.063 177.584 0.022 0.000 1.181 19 A CA 1.791 53.819 52.037 -0.014 0.000 0.623 19 A CB -0.326 18.655 19.000 -0.031 0.000 0.818 19 A HN 0.153 nan 8.150 nan 0.000 0.443 20 D N 0.043 120.443 120.400 -0.000 0.000 2.149 20 D HA 0.027 4.658 4.640 -0.015 0.000 0.201 20 D C 2.206 178.593 176.300 0.145 0.000 0.972 20 D CA 1.339 55.373 54.000 0.057 0.000 0.835 20 D CB -0.476 40.371 40.800 0.078 0.000 0.966 20 D HN 0.410 nan 8.370 nan 0.000 0.476 21 A N 1.158 124.093 122.820 0.190 0.000 1.908 21 A HA -0.241 4.070 4.320 -0.015 0.000 0.218 21 A C 2.039 179.923 177.584 0.500 0.000 1.181 21 A CA 1.635 53.920 52.037 0.413 0.000 0.627 21 A CB -0.555 18.636 19.000 0.319 0.000 0.818 21 A HN 0.242 nan 8.150 nan 0.000 0.445 22 E N -1.047 119.349 120.200 0.327 0.000 2.107 22 E HA -0.099 4.243 4.350 -0.015 0.000 0.191 22 E C 2.042 178.733 176.600 0.152 0.000 0.982 22 E CA 1.363 57.932 56.400 0.281 0.000 0.809 22 E CB -0.345 29.479 29.700 0.205 0.000 0.756 22 E HN 0.570 nan 8.360 nan 0.000 0.459 23 T N 1.734 116.361 114.554 0.122 0.000 2.720 23 T HA -0.130 4.211 4.350 -0.015 0.000 0.268 23 T C 1.923 176.672 174.700 0.082 0.000 1.037 23 T CA 0.904 63.049 62.100 0.076 0.000 1.144 23 T CB -0.177 68.722 68.868 0.052 0.000 0.864 23 T HN 0.089 nan 8.240 nan 0.000 0.444 24 L N 0.396 121.695 121.223 0.127 0.000 2.141 24 L HA -0.028 4.304 4.340 -0.015 0.000 0.209 24 L C 2.796 179.761 176.870 0.159 0.000 1.094 24 L CA 0.915 55.824 54.840 0.115 0.000 0.763 24 L CB -0.360 41.749 42.059 0.084 0.000 0.908 24 L HN 0.088 nan 8.230 nan 0.000 0.437 25 R N 0.740 121.366 120.500 0.211 0.000 2.066 25 R HA -0.104 4.227 4.340 -0.015 0.000 0.232 25 R C 2.169 178.423 176.300 -0.077 0.000 1.131 25 R CA 1.412 57.512 56.100 -0.001 0.000 0.955 25 R CB -0.183 29.801 30.300 -0.527 0.000 0.851 25 R HN 0.054 nan 8.270 nan 0.000 0.432 26 K N 0.209 120.584 120.400 -0.042 0.000 2.211 26 K HA 0.027 4.339 4.320 -0.015 0.000 0.203 26 K C 1.854 178.447 176.600 -0.011 0.000 1.050 26 K CA 1.295 57.561 56.287 -0.034 0.000 0.945 26 K CB -0.303 32.191 32.500 -0.009 0.000 0.732 26 K HN 0.292 nan 8.250 nan 0.000 0.451 27 A N 0.266 123.093 122.820 0.011 0.000 2.016 27 A HA -0.029 4.282 4.320 -0.015 0.000 0.217 27 A C 2.118 179.712 177.584 0.016 0.000 1.162 27 A CA 1.055 53.103 52.037 0.018 0.000 0.662 27 A CB -0.141 18.877 19.000 0.030 0.000 0.812 27 A HN 0.176 nan 8.150 nan 0.000 0.450 28 M N -0.960 118.650 119.600 0.016 0.000 2.447 28 M HA 0.183 4.655 4.480 -0.015 0.000 0.266 28 M C 0.860 177.159 176.300 -0.001 0.000 1.120 28 M CA 0.505 55.814 55.300 0.015 0.000 1.166 28 M CB 0.174 32.795 32.600 0.035 0.000 1.349 28 M HN 0.163 nan 8.290 nan 0.000 0.463 29 K N 1.270 121.656 120.400 -0.024 0.000 2.491 29 K HA 0.235 4.547 4.320 -0.015 0.000 0.279 29 K C 0.495 177.078 176.600 -0.029 0.000 1.026 29 K CA 0.871 57.131 56.287 -0.045 0.000 1.070 29 K CB -0.247 32.203 32.500 -0.084 0.000 0.887 29 K HN 0.457 nan 8.250 nan 0.000 0.481 30 G N 2.679 111.464 108.800 -0.025 0.000 2.598 30 G HA2 -0.296 3.656 3.960 -0.015 0.000 0.244 30 G HA3 -0.296 3.656 3.960 -0.015 0.000 0.244 30 G C -0.862 174.032 174.900 -0.009 0.000 1.302 30 G CA -0.403 44.687 45.100 -0.017 0.000 0.903 30 G HN 0.569 nan 8.290 nan 0.000 0.575 31 L N 2.240 123.459 121.223 -0.008 0.000 2.380 31 L HA 0.550 4.881 4.340 -0.015 0.000 0.273 31 L C 1.380 178.248 176.870 -0.003 0.000 1.138 31 L CA 2.042 56.879 54.840 -0.004 0.000 0.832 31 L CB 0.512 42.568 42.059 -0.004 0.000 1.124 31 L HN 2.502 nan 8.230 nan 0.000 0.454 32 G N 2.352 111.152 108.800 0.000 0.000 2.755 32 G HA2 -0.108 3.843 3.960 -0.015 0.000 0.686 32 G HA3 -0.108 3.843 3.960 -0.015 0.000 0.686 32 G C -0.513 174.390 174.900 0.006 0.000 1.427 32 G CA -0.476 44.626 45.100 0.002 0.000 0.873 32 G HN 0.686 nan 8.290 nan 0.000 0.580 33 T N 0.437 114.998 114.554 0.012 0.000 2.900 33 T HA 0.553 4.894 4.350 -0.015 0.000 0.295 33 T C -0.817 173.896 174.700 0.022 0.000 1.044 33 T CA -0.343 61.770 62.100 0.022 0.000 0.995 33 T CB 2.048 70.939 68.868 0.037 0.000 1.072 33 T HN 0.693 nan 8.240 nan 0.000 0.473 34 D N 1.363 121.779 120.400 0.028 0.000 2.540 34 D HA 0.280 4.911 4.640 -0.015 0.000 0.251 34 D C 0.811 177.140 176.300 0.049 0.000 1.159 34 D CA -0.437 53.578 54.000 0.025 0.000 0.974 34 D CB 0.602 41.414 40.800 0.020 0.000 0.996 34 D HN 0.434 nan 8.370 nan 0.000 0.512 35 E N 0.840 121.073 120.200 0.054 0.000 2.153 35 E HA -0.188 4.153 4.350 -0.015 0.000 0.194 35 E C 1.369 178.014 176.600 0.076 0.000 0.988 35 E CA 1.118 57.587 56.400 0.115 0.000 0.811 35 E CB 0.183 29.888 29.700 0.009 0.000 0.746 35 E HN 0.449 nan 8.360 nan 0.000 0.466 36 E N 0.157 120.359 120.200 0.003 0.000 2.153 36 E HA -0.160 4.181 4.350 -0.015 0.000 0.194 36 E C 1.965 178.584 176.600 0.032 0.000 0.988 36 E CA 1.224 57.623 56.400 -0.002 0.000 0.811 36 E CB -0.251 29.439 29.700 -0.017 0.000 0.746 36 E HN 0.065 nan 8.360 nan 0.000 0.466 37 S N -0.479 115.243 115.700 0.038 0.000 2.395 37 S HA 0.009 4.470 4.470 -0.015 0.000 0.225 37 S C 1.814 176.441 174.600 0.044 0.000 1.027 37 S CA 0.416 58.637 58.200 0.035 0.000 0.965 37 S CB -0.109 63.108 63.200 0.028 0.000 0.812 37 S HN 0.160 nan 8.310 nan 0.000 0.482 38 I N 1.675 122.288 120.570 0.072 0.000 2.113 38 I HA -0.163 3.998 4.170 -0.015 0.000 0.238 38 I C 2.440 178.604 176.117 0.078 0.000 1.070 38 I CA 1.228 62.567 61.300 0.065 0.000 1.332 38 I CB -0.490 37.565 38.000 0.093 0.000 1.044 38 I HN 0.343 nan 8.210 nan 0.000 0.402 39 L N 0.487 121.821 121.223 0.185 0.000 2.013 39 L HA -0.278 4.054 4.340 -0.015 0.000 0.212 39 L C 2.541 179.464 176.870 0.089 0.000 1.073 39 L CA 2.124 57.090 54.840 0.210 0.000 0.753 39 L CB -0.492 41.739 42.059 0.288 0.000 0.890 39 L HN 0.276 nan 8.230 nan 0.000 0.432 40 T N 0.575 115.164 114.554 0.057 0.000 2.857 40 T HA -0.127 4.214 4.350 -0.015 0.000 0.266 40 T C 1.856 176.551 174.700 -0.010 0.000 1.048 40 T CA 1.079 63.195 62.100 0.026 0.000 1.139 40 T CB -0.157 68.725 68.868 0.023 0.000 0.874 40 T HN 0.223 nan 8.240 nan 0.000 0.455 41 L N 1.243 122.452 121.223 -0.023 0.000 2.007 41 L HA 0.104 4.435 4.340 -0.015 0.000 0.205 41 L C 2.220 179.041 176.870 -0.081 0.000 1.073 41 L CA 1.692 56.489 54.840 -0.073 0.000 0.744 41 L CB -1.146 40.885 42.059 -0.045 0.000 0.898 41 L HN 0.298 nan 8.230 nan 0.000 0.435 42 L N -0.134 121.058 121.223 -0.052 0.000 2.191 42 L HA -0.195 4.136 4.340 -0.015 0.000 0.212 42 L C 2.257 179.090 176.870 -0.061 0.000 1.103 42 L CA 1.692 56.492 54.840 -0.067 0.000 0.769 42 L CB -0.865 41.147 42.059 -0.079 0.000 0.908 42 L HN 0.433 nan 8.230 nan 0.000 0.438 43 T N -4.849 109.686 114.554 -0.032 0.000 3.100 43 T HA 0.011 4.353 4.350 -0.015 0.000 0.253 43 T C 1.424 176.122 174.700 -0.003 0.000 1.118 43 T CA 0.627 62.717 62.100 -0.017 0.000 1.058 43 T CB -0.033 68.839 68.868 0.006 0.000 0.953 43 T HN 0.348 nan 8.240 nan 0.000 0.515 44 S N -0.398 115.292 115.700 -0.017 0.000 2.578 44 S HA 0.495 4.956 4.470 -0.015 0.000 0.231 44 S C 0.231 174.844 174.600 0.021 0.000 0.994 44 S CA -0.850 57.371 58.200 0.035 0.000 0.956 44 S CB 0.303 63.541 63.200 0.062 0.000 0.870 44 S HN 0.147 nan 8.310 nan 0.000 0.494 45 R N 2.533 122.992 120.500 -0.068 0.000 2.599 45 R HA 0.599 4.930 4.340 -0.015 0.000 0.295 45 R C 0.229 176.461 176.300 -0.113 0.000 0.963 45 R CA -0.337 55.690 56.100 -0.122 0.000 0.883 45 R CB 1.567 31.750 30.300 -0.195 0.000 1.171 45 R HN 0.360 nan 8.270 nan 0.000 0.450 46 S N 0.878 116.498 115.700 -0.133 0.000 2.617 46 S HA 0.026 4.487 4.470 -0.015 0.000 0.255 46 S C 0.977 175.499 174.600 -0.130 0.000 1.318 46 S CA -0.361 57.774 58.200 -0.109 0.000 0.978 46 S CB 0.574 63.715 63.200 -0.099 0.000 0.961 46 S HN 0.707 nan 8.310 nan 0.000 0.582 47 N N 0.648 119.289 118.700 -0.098 0.000 2.188 47 N HA -0.134 4.597 4.740 -0.015 0.000 0.184 47 N C 1.864 177.318 175.510 -0.093 0.000 1.018 47 N CA 1.328 54.322 53.050 -0.094 0.000 0.858 47 N CB -0.670 37.773 38.487 -0.073 0.000 0.989 47 N HN 0.769 nan 8.380 nan 0.000 0.426 48 A N 1.006 123.771 122.820 -0.092 0.000 1.933 48 A HA -0.150 4.161 4.320 -0.015 0.000 0.218 48 A C 2.157 179.671 177.584 -0.117 0.000 1.175 48 A CA 1.180 53.170 52.037 -0.079 0.000 0.628 48 A CB -0.527 18.434 19.000 -0.065 0.000 0.814 48 A HN 0.467 nan 8.150 nan 0.000 0.444 49 Q N -0.720 118.929 119.800 -0.252 0.000 2.119 49 Q HA -0.119 4.212 4.340 -0.015 0.000 0.201 49 Q C 2.264 178.153 176.000 -0.185 0.000 0.972 49 Q CA 1.286 56.796 55.803 -0.488 0.000 0.847 49 Q CB -0.154 27.941 28.738 -1.072 0.000 0.903 49 Q HN 0.632 nan 8.270 nan 0.000 0.433 50 R N 0.268 120.689 120.500 -0.132 0.000 2.120 50 R HA -0.118 4.213 4.340 -0.015 0.000 0.234 50 R C 2.166 178.457 176.300 -0.016 0.000 1.123 50 R CA 0.899 56.965 56.100 -0.057 0.000 0.975 50 R CB -0.017 30.228 30.300 -0.091 0.000 0.866 50 R HN 0.243 nan 8.270 nan 0.000 0.446 51 Q N 0.714 120.503 119.800 -0.019 0.000 2.172 51 Q HA -0.114 4.217 4.340 -0.015 0.000 0.200 51 Q C 1.695 177.726 176.000 0.053 0.000 0.964 51 Q CA 1.309 57.114 55.803 0.002 0.000 0.855 51 Q CB 0.013 28.746 28.738 -0.007 0.000 0.918 51 Q HN 0.502 nan 8.270 nan 0.000 0.444 52 E N 0.250 120.511 120.200 0.101 0.000 2.107 52 E HA -0.055 4.286 4.350 -0.015 0.000 0.191 52 E C 2.066 178.788 176.600 0.203 0.000 0.982 52 E CA 0.409 56.916 56.400 0.180 0.000 0.809 52 E CB -0.009 29.886 29.700 0.325 0.000 0.756 52 E HN 0.305 nan 8.360 nan 0.000 0.459 53 I N 0.758 121.471 120.570 0.237 0.000 2.252 53 I HA -0.245 3.916 4.170 -0.015 0.000 0.245 53 I C 2.405 178.615 176.117 0.154 0.000 1.102 53 I CA 0.717 62.138 61.300 0.203 0.000 1.385 53 I CB -0.135 37.971 38.000 0.177 0.000 1.064 53 I HN -0.022 nan 8.210 nan 0.000 0.414 54 S N 0.662 116.416 115.700 0.089 0.000 2.370 54 S HA -0.194 4.267 4.470 -0.015 0.000 0.226 54 S C 2.246 176.925 174.600 0.132 0.000 1.033 54 S CA 1.457 59.698 58.200 0.069 0.000 1.011 54 S CB -0.347 62.858 63.200 0.008 0.000 0.852 54 S HN 0.550 nan 8.310 nan 0.000 0.457 55 A N 1.480 124.359 122.820 0.098 0.000 1.873 55 A HA 0.137 4.448 4.320 -0.015 0.000 0.215 55 A C 2.359 179.987 177.584 0.073 0.000 1.186 55 A CA 1.686 53.769 52.037 0.077 0.000 0.616 55 A CB -1.137 17.896 19.000 0.055 0.000 0.823 55 A HN 0.521 nan 8.150 nan 0.000 0.442 56 A N -1.627 121.238 122.820 0.075 0.000 1.972 56 A HA -0.044 4.267 4.320 -0.015 0.000 0.219 56 A C 2.014 179.599 177.584 0.002 0.000 1.169 56 A CA 1.498 53.544 52.037 0.014 0.000 0.635 56 A CB -0.673 18.330 19.000 0.005 0.000 0.810 56 A HN 0.626 nan 8.150 nan 0.000 0.446 57 F N 0.179 120.119 119.950 -0.017 0.000 2.186 57 F HA -0.053 4.466 4.527 -0.014 0.000 0.299 57 F C 2.135 177.953 175.800 0.030 0.000 1.090 57 F CA 1.976 60.019 58.000 0.071 0.000 1.307 57 F CB 0.021 39.118 39.000 0.163 0.000 1.019 57 F HN 0.146 nan 8.300 nan 0.000 0.489 58 K N -0.831 119.688 120.400 0.199 0.000 2.228 58 K HA -0.072 4.239 4.320 -0.015 0.000 0.202 58 K C 1.830 178.408 176.600 -0.037 0.000 1.051 58 K CA 1.490 57.839 56.287 0.104 0.000 0.960 58 K CB -0.057 32.513 32.500 0.116 0.000 0.743 58 K HN 0.184 nan 8.250 nan 0.000 0.458 59 T N 1.060 115.560 114.554 -0.091 0.000 2.896 59 T HA -0.050 4.291 4.350 -0.015 0.000 0.263 59 T C 1.439 175.983 174.700 -0.260 0.000 1.050 59 T CA 0.699 62.718 62.100 -0.135 0.000 1.140 59 T CB 0.052 68.854 68.868 -0.110 0.000 0.877 59 T HN 0.026 nan 8.240 nan 0.000 0.457 60 L N -0.226 120.703 121.223 -0.490 0.000 2.209 60 L HA 0.265 4.596 4.340 -0.015 0.000 0.207 60 L C 1.203 177.504 176.870 -0.948 0.000 1.094 60 L CA 1.501 55.834 54.840 -0.844 0.000 0.790 60 L CB -0.454 40.800 42.059 -1.341 0.000 0.932 60 L HN 0.267 nan 8.230 nan 0.000 0.447 61 F N -1.774 118.029 119.950 -0.244 0.000 2.784 61 F HA 0.458 4.976 4.527 -0.015 0.000 0.323 61 F C 1.751 177.459 175.800 -0.153 0.000 1.085 61 F CA 0.036 57.883 58.000 -0.256 0.000 1.196 61 F CB -0.605 38.107 39.000 -0.479 0.000 1.053 61 F HN -0.008 nan 8.300 nan 0.000 0.578 62 G N 1.557 110.355 108.800 -0.002 0.000 2.179 62 G HA2 -0.307 3.645 3.960 -0.015 0.000 0.257 62 G HA3 -0.307 3.645 3.960 -0.015 0.000 0.257 62 G C 0.238 175.189 174.900 0.086 0.000 1.010 62 G CA -0.028 45.092 45.100 0.033 0.000 0.736 62 G HN 0.395 nan 8.290 nan 0.000 0.513 63 R N -0.398 120.190 120.500 0.147 0.000 2.732 63 R HA 0.533 4.865 4.340 -0.015 0.000 0.278 63 R C -1.047 175.470 176.300 0.362 0.000 0.976 63 R CA -0.906 55.334 56.100 0.233 0.000 0.963 63 R CB 1.211 31.671 30.300 0.268 0.000 1.150 63 R HN 0.183 nan 8.270 nan 0.000 0.478 64 D N 1.689 122.240 120.400 0.252 0.000 2.316 64 D HA 0.033 4.664 4.640 -0.015 0.000 0.245 64 D C 0.844 177.205 176.300 0.101 0.000 1.171 64 D CA -0.417 53.687 54.000 0.173 0.000 0.856 64 D CB 1.077 41.925 40.800 0.079 0.000 1.090 64 D HN 0.342 nan 8.370 nan 0.000 0.476 65 L N 5.031 126.222 121.223 -0.054 0.000 2.013 65 L HA -0.106 4.225 4.340 -0.015 0.000 0.212 65 L C 1.644 178.337 176.870 -0.294 0.000 1.073 65 L CA 1.698 56.225 54.840 -0.522 0.000 0.753 65 L CB -0.727 40.936 42.059 -0.660 0.000 0.890 65 L HN 0.631 nan 8.230 nan 0.000 0.432 66 L N -0.489 120.633 121.223 -0.168 0.000 2.027 66 L HA -0.177 4.154 4.340 -0.015 0.000 0.206 66 L C 2.072 178.887 176.870 -0.093 0.000 1.074 66 L CA 1.869 56.629 54.840 -0.133 0.000 0.745 66 L CB -1.084 40.913 42.059 -0.105 0.000 0.898 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 D N -0.331 120.038 120.400 -0.051 0.000 2.149 67 D HA -0.179 4.452 4.640 -0.015 0.000 0.198 67 D C 1.792 178.077 176.300 -0.025 0.000 0.990 67 D CA 1.325 55.310 54.000 -0.024 0.000 0.839 67 D CB -0.176 40.628 40.800 0.007 0.000 0.948 67 D HN 0.382 nan 8.370 nan 0.000 0.460 68 D N 0.159 120.542 120.400 -0.028 0.000 2.084 68 D HA -0.084 4.547 4.640 -0.015 0.000 0.194 68 D C 2.301 178.568 176.300 -0.055 0.000 0.990 68 D CA 0.447 54.436 54.000 -0.020 0.000 0.826 68 D CB -0.409 40.391 40.800 0.001 0.000 0.971 68 D HN 0.179 nan 8.370 nan 0.000 0.453 69 L N 0.329 121.487 121.223 -0.109 0.000 2.127 69 L HA -0.195 4.136 4.340 -0.015 0.000 0.211 69 L C 2.200 179.018 176.870 -0.088 0.000 1.089 69 L CA 1.230 56.001 54.840 -0.115 0.000 0.757 69 L CB -0.245 41.712 42.059 -0.169 0.000 0.899 69 L HN 0.037 nan 8.230 nan 0.000 0.434 70 K N -0.417 119.938 120.400 -0.075 0.000 2.167 70 K HA -0.078 4.233 4.320 -0.015 0.000 0.203 70 K C 2.288 178.870 176.600 -0.030 0.000 1.052 70 K CA 1.445 57.699 56.287 -0.056 0.000 0.956 70 K CB -0.071 32.399 32.500 -0.050 0.000 0.735 70 K HN 0.341 nan 8.250 nan 0.000 0.451 71 S N 0.767 116.455 115.700 -0.021 0.000 2.436 71 S HA -0.009 4.452 4.470 -0.015 0.000 0.228 71 S C 1.670 176.268 174.600 -0.002 0.000 1.014 71 S CA 0.535 58.730 58.200 -0.007 0.000 0.950 71 S CB 0.063 63.263 63.200 -0.000 0.000 0.784 71 S HN 0.153 nan 8.310 nan 0.000 0.504 72 E N 1.223 121.421 120.200 -0.005 0.000 2.075 72 E HA 0.273 4.615 4.350 -0.015 0.000 0.190 72 E C 0.845 177.460 176.600 0.026 0.000 0.969 72 E CA 0.233 56.639 56.400 0.009 0.000 0.815 72 E CB -0.132 29.573 29.700 0.008 0.000 0.776 72 E HN 0.523 nan 8.360 nan 0.000 0.457 73 L N 0.254 121.487 121.223 0.017 0.000 2.454 73 L HA 0.350 4.681 4.340 -0.015 0.000 0.256 73 L C 0.679 177.571 176.870 0.037 0.000 1.136 73 L CA -0.137 54.735 54.840 0.054 0.000 0.804 73 L CB 1.074 43.124 42.059 -0.015 0.000 1.181 73 L HN -0.036 nan 8.230 nan 0.000 0.469 74 T N -0.887 113.712 114.554 0.075 0.000 2.802 74 T HA 0.589 4.930 4.350 -0.015 0.000 0.311 74 T C -0.309 174.420 174.700 0.047 0.000 1.405 74 T CA 0.426 62.549 62.100 0.038 0.000 1.016 74 T CB 1.377 70.262 68.868 0.028 0.000 1.352 74 T HN 1.192 nan 8.240 nan 0.000 0.498 75 G N 2.529 111.329 108.800 -0.000 0.000 2.598 75 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.244 75 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.244 75 G C 0.517 175.373 174.900 -0.073 0.000 1.302 75 G CA 0.608 45.686 45.100 -0.035 0.000 0.903 75 G HN 0.976 nan 8.290 nan 0.000 0.575 76 K N -0.715 119.573 120.400 -0.186 0.000 2.209 76 K HA 0.046 4.357 4.320 -0.015 0.000 0.204 76 K C 2.252 178.773 176.600 -0.132 0.000 1.048 76 K CA 1.669 57.745 56.287 -0.352 0.000 0.940 76 K CB -0.096 31.804 32.500 -1.001 0.000 0.729 76 K HN 0.342 nan 8.250 nan 0.000 0.451 77 F N 2.707 122.575 119.950 -0.137 0.000 2.171 77 F HA -0.174 4.345 4.527 -0.015 0.000 0.300 77 F C 2.246 178.056 175.800 0.017 0.000 1.090 77 F CA 1.421 59.448 58.000 0.044 0.000 1.293 77 F CB -0.123 38.899 39.000 0.036 0.000 1.013 77 F HN 0.062 nan 8.300 nan 0.000 0.486 78 E N 0.332 120.480 120.200 -0.087 0.000 2.072 78 E HA -0.192 4.149 4.350 -0.015 0.000 0.190 78 E C 2.123 178.633 176.600 -0.149 0.000 0.982 78 E CA 1.009 57.297 56.400 -0.186 0.000 0.803 78 E CB -0.065 29.587 29.700 -0.080 0.000 0.755 78 E HN 0.425 nan 8.360 nan 0.000 0.453 79 K N 0.370 120.723 120.400 -0.078 0.000 2.147 79 K HA -0.163 4.148 4.320 -0.015 0.000 0.205 79 K C 2.247 178.836 176.600 -0.018 0.000 1.049 79 K CA 0.897 57.163 56.287 -0.035 0.000 0.936 79 K CB -0.145 32.347 32.500 -0.012 0.000 0.722 79 K HN 0.140 nan 8.250 nan 0.000 0.446 80 L N 1.069 122.287 121.223 -0.008 0.000 2.131 80 L HA -0.070 4.262 4.340 -0.015 0.000 0.206 80 L C 1.869 178.659 176.870 -0.134 0.000 1.087 80 L CA 1.306 56.153 54.840 0.012 0.000 0.767 80 L CB -0.138 42.026 42.059 0.175 0.000 0.917 80 L HN 0.041 nan 8.230 nan 0.000 0.441 81 I N -1.063 119.342 120.570 -0.276 0.000 2.286 81 I HA -0.157 4.004 4.170 -0.015 0.000 0.245 81 I C 2.530 178.508 176.117 -0.233 0.000 1.104 81 I CA 0.976 62.084 61.300 -0.319 0.000 1.397 81 I CB -1.100 36.606 38.000 -0.490 0.000 1.072 81 I HN 0.059 nan 8.210 nan 0.000 0.417 82 V N 1.469 121.264 119.914 -0.200 0.000 2.392 82 V HA -0.260 3.852 4.120 -0.015 0.000 0.249 82 V C 2.772 178.751 176.094 -0.191 0.000 1.059 82 V CA 1.790 63.985 62.300 -0.174 0.000 1.051 82 V CB -1.077 30.666 31.823 -0.134 0.000 0.658 82 V HN 0.452 nan 8.190 nan 0.000 0.455 83 A N -0.625 122.093 122.820 -0.170 0.000 1.929 83 A HA -0.066 4.246 4.320 -0.015 0.000 0.216 83 A C 2.177 179.521 177.584 -0.401 0.000 1.176 83 A CA 1.348 53.234 52.037 -0.250 0.000 0.628 83 A CB -0.400 18.529 19.000 -0.118 0.000 0.816 83 A HN 0.504 nan 8.150 nan 0.000 0.444 84 L N -0.960 120.097 121.223 -0.277 0.000 2.156 84 L HA -0.134 4.197 4.340 -0.015 0.000 0.208 84 L C 2.522 179.258 176.870 -0.223 0.000 1.095 84 L CA 0.646 55.337 54.840 -0.248 0.000 0.770 84 L CB -0.335 41.616 42.059 -0.180 0.000 0.914 84 L HN 0.312 nan 8.230 nan 0.000 0.439 85 M N -0.872 118.602 119.600 -0.210 0.000 2.319 85 M HA -0.037 4.435 4.480 -0.015 0.000 0.265 85 M C 1.297 177.498 176.300 -0.165 0.000 1.068 85 M CA 0.993 56.189 55.300 -0.173 0.000 1.118 85 M CB -0.752 31.747 32.600 -0.168 0.000 1.395 85 M HN -0.010 nan 8.290 nan 0.000 0.435 89 R N 2.119 122.667 120.500 0.080 0.000 2.189 89 R HA 0.209 4.540 4.340 -0.015 0.000 0.223 89 R C 1.450 177.818 176.300 0.113 0.000 1.092 89 R CA 1.260 57.412 56.100 0.087 0.000 0.989 89 R CB -0.483 29.850 30.300 0.056 0.000 0.876 89 R HN 0.385 nan 8.270 nan 0.000 0.457 90 L N -0.785 120.512 121.223 0.125 0.000 2.513 90 L HA 0.088 4.419 4.340 -0.015 0.000 0.222 90 L C 1.946 178.973 176.870 0.263 0.000 1.096 90 L CA -0.012 54.919 54.840 0.151 0.000 0.857 90 L CB -0.386 41.728 42.059 0.092 0.000 1.026 90 L HN 0.048 nan 8.230 nan 0.000 0.469 91 Y N 1.960 122.332 120.300 0.119 0.000 2.070 91 Y HA -0.308 4.233 4.550 -0.015 0.000 0.280 91 Y C 2.244 178.291 175.900 0.244 0.000 1.148 91 Y CA 1.779 59.983 58.100 0.174 0.000 1.125 91 Y CB -0.217 38.307 38.460 0.106 0.000 0.975 91 Y HN 0.213 nan 8.280 nan 0.000 0.492 92 D N -0.393 120.047 120.400 0.066 0.000 2.144 92 D HA -0.149 4.482 4.640 -0.015 0.000 0.199 92 D C 2.252 178.608 176.300 0.094 0.000 0.984 92 D CA 1.397 55.392 54.000 -0.008 0.000 0.834 92 D CB -0.614 40.222 40.800 0.060 0.000 0.955 92 D HN 0.434 nan 8.370 nan 0.000 0.465 93 A N 0.103 123.060 122.820 0.229 0.000 1.930 93 A HA -0.203 4.109 4.320 -0.015 0.000 0.217 93 A C 2.172 180.015 177.584 0.433 0.000 1.175 93 A CA 1.279 53.567 52.037 0.419 0.000 0.627 93 A CB -0.955 18.311 19.000 0.443 0.000 0.815 93 A HN 0.385 nan 8.150 nan 0.000 0.443 94 Y N 0.538 120.983 120.300 0.241 0.000 2.163 94 Y HA -0.136 4.405 4.550 -0.014 0.000 0.288 94 Y C 2.189 178.141 175.900 0.088 0.000 1.136 94 Y CA 2.169 60.394 58.100 0.208 0.000 1.147 94 Y CB -0.332 38.216 38.460 0.146 0.000 0.987 94 Y HN 0.312 nan 8.280 nan 0.000 0.509 95 E N 0.629 120.679 120.200 -0.250 0.000 2.110 95 E HA -0.160 4.182 4.350 -0.015 0.000 0.193 95 E C 2.078 178.599 176.600 -0.132 0.000 0.988 95 E CA 1.649 57.850 56.400 -0.331 0.000 0.804 95 E CB -0.495 29.011 29.700 -0.324 0.000 0.745 95 E HN 0.640 nan 8.360 nan 0.000 0.458 96 L N -0.152 121.066 121.223 -0.009 0.000 2.179 96 L HA -0.088 4.243 4.340 -0.015 0.000 0.208 96 L C 2.260 179.182 176.870 0.087 0.000 1.096 96 L CA 0.960 55.836 54.840 0.060 0.000 0.779 96 L CB -0.264 41.862 42.059 0.112 0.000 0.922 96 L HN 0.050 nan 8.230 nan 0.000 0.443 97 K N -0.071 120.367 120.400 0.064 0.000 2.148 97 K HA -0.179 4.132 4.320 -0.015 0.000 0.204 97 K C 1.804 178.230 176.600 -0.290 0.000 1.050 97 K CA 1.622 57.796 56.287 -0.189 0.000 0.942 97 K CB -0.145 31.851 32.500 -0.839 0.000 0.724 97 K HN 0.307 nan 8.250 nan 0.000 0.446 98 H N -1.148 117.741 119.070 -0.302 0.000 2.548 98 H HA 0.295 4.842 4.556 -0.015 0.000 0.268 98 H C 1.335 176.575 175.328 -0.146 0.000 0.975 98 H CA 0.864 56.758 56.048 -0.257 0.000 1.195 98 H CB 0.310 29.840 29.762 -0.387 0.000 1.397 98 H HN 0.329 nan 8.280 nan 0.000 0.572 99 A N -0.054 122.759 122.820 -0.013 0.000 2.030 99 A HA 0.110 4.421 4.320 -0.015 0.000 0.215 99 A C 1.924 179.502 177.584 -0.011 0.000 1.164 99 A CA 0.432 52.475 52.037 0.010 0.000 0.697 99 A CB -0.099 18.918 19.000 0.027 0.000 0.827 99 A HN 0.301 nan 8.150 nan 0.000 0.457 100 L N -0.473 120.729 121.223 -0.035 0.000 2.168 100 L HA 0.087 4.418 4.340 -0.015 0.000 0.203 100 L C 1.349 178.179 176.870 -0.066 0.000 1.078 100 L CA 0.271 55.089 54.840 -0.037 0.000 0.780 100 L CB -0.200 41.844 42.059 -0.025 0.000 0.939 100 L HN 0.262 nan 8.230 nan 0.000 0.451 101 K N 1.342 121.666 120.400 -0.127 0.000 2.511 101 K HA 0.235 4.546 4.320 -0.015 0.000 0.280 101 K C 0.262 176.795 176.600 -0.112 0.000 1.008 101 K CA 0.887 57.077 56.287 -0.161 0.000 1.050 101 K CB 0.055 32.367 32.500 -0.313 0.000 0.889 101 K HN 0.238 nan 8.250 nan 0.000 0.484 102 G N 2.068 110.818 108.800 -0.085 0.000 2.757 102 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.638 102 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.638 102 G C -0.570 174.307 174.900 -0.038 0.000 1.344 102 G CA -0.470 44.595 45.100 -0.058 0.000 0.855 102 G HN 0.954 nan 8.290 nan 0.000 0.537 103 A N 0.039 122.842 122.820 -0.028 0.000 2.477 103 A HA 0.839 5.150 4.320 -0.015 0.000 0.246 103 A C 1.825 179.401 177.584 -0.014 0.000 1.078 103 A CA 2.156 54.182 52.037 -0.018 0.000 0.770 103 A CB -0.113 18.878 19.000 -0.015 0.000 1.011 103 A HN 2.979 nan 8.150 nan 0.000 0.494 104 G N 0.926 109.721 108.800 -0.008 0.000 2.632 104 G HA2 0.277 4.228 3.960 -0.015 0.000 0.224 104 G HA3 0.277 4.228 3.960 -0.015 0.000 0.224 104 G C -0.256 174.646 174.900 0.003 0.000 1.341 104 G CA -0.150 44.949 45.100 -0.001 0.000 0.880 104 G HN 2.063 nan 8.290 nan 0.000 0.566 105 T N -0.766 113.795 114.554 0.012 0.000 3.225 105 T HA 0.404 4.745 4.350 -0.015 0.000 0.356 105 T C -0.372 174.348 174.700 0.033 0.000 1.460 105 T CA -0.326 61.788 62.100 0.023 0.000 1.126 105 T CB 1.625 70.520 68.868 0.045 0.000 1.321 105 T HN 0.878 nan 8.240 nan 0.000 0.478 106 N N 1.215 119.937 118.700 0.038 0.000 2.663 106 N HA 0.172 4.904 4.740 -0.015 0.000 0.250 106 N C 0.898 176.446 175.510 0.063 0.000 1.129 106 N CA -0.267 52.812 53.050 0.049 0.000 0.995 106 N CB 0.440 38.967 38.487 0.067 0.000 1.324 106 N HN 0.479 nan 8.380 nan 0.000 0.512 107 E N 1.356 121.597 120.200 0.068 0.000 2.209 107 E HA -0.242 4.099 4.350 -0.015 0.000 0.196 107 E C 1.623 178.283 176.600 0.101 0.000 0.993 107 E CA 0.990 57.461 56.400 0.119 0.000 0.819 107 E CB 0.170 29.887 29.700 0.028 0.000 0.745 107 E HN 0.522 nan 8.360 nan 0.000 0.477 108 K N 0.342 120.772 120.400 0.049 0.000 2.026 108 K HA -0.143 4.168 4.320 -0.015 0.000 0.208 108 K C 1.854 178.482 176.600 0.047 0.000 1.048 108 K CA 1.344 57.654 56.287 0.038 0.000 0.929 108 K CB 0.008 32.517 32.500 0.016 0.000 0.713 108 K HN 0.016 nan 8.250 nan 0.000 0.439 109 V N 1.801 121.736 119.914 0.035 0.000 2.379 109 V HA -0.221 3.890 4.120 -0.015 0.000 0.245 109 V C 2.341 178.457 176.094 0.037 0.000 1.044 109 V CA 1.412 63.721 62.300 0.015 0.000 1.036 109 V CB -0.351 31.479 31.823 0.012 0.000 0.664 109 V HN 0.321 nan 8.190 nan 0.000 0.453 110 L N -0.251 121.006 121.223 0.056 0.000 2.012 110 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 110 L C 2.641 179.547 176.870 0.059 0.000 1.073 110 L CA 2.150 57.017 54.840 0.045 0.000 0.748 110 L CB -1.114 40.980 42.059 0.057 0.000 0.891 110 L HN 0.350 nan 8.230 nan 0.000 0.431 111 T N -1.120 113.507 114.554 0.121 0.000 2.737 111 T HA -0.227 4.114 4.350 -0.015 0.000 0.265 111 T C 1.792 176.553 174.700 0.102 0.000 1.038 111 T CA 1.480 63.653 62.100 0.122 0.000 1.144 111 T CB -0.127 68.829 68.868 0.147 0.000 0.866 111 T HN 0.366 nan 8.240 nan 0.000 0.434 112 E N 0.433 120.714 120.200 0.135 0.000 2.058 112 E HA -0.124 4.217 4.350 -0.015 0.000 0.194 112 E C 2.143 178.842 176.600 0.164 0.000 0.997 112 E CA 1.162 57.686 56.400 0.206 0.000 0.801 112 E CB -0.175 29.601 29.700 0.127 0.000 0.746 112 E HN 0.480 nan 8.360 nan 0.000 0.450 113 I N 0.497 121.118 120.570 0.085 0.000 2.333 113 I HA -0.200 3.961 4.170 -0.015 0.000 0.246 113 I C 2.309 178.455 176.117 0.049 0.000 1.106 113 I CA 0.654 61.991 61.300 0.062 0.000 1.411 113 I CB -0.048 37.968 38.000 0.026 0.000 1.082 113 I HN 0.168 nan 8.210 nan 0.000 0.420 114 I N 0.672 121.256 120.570 0.024 0.000 2.546 114 I HA -0.188 3.973 4.170 -0.015 0.000 0.255 114 I C 2.609 178.726 176.117 -0.001 0.000 1.163 114 I CA 1.003 62.302 61.300 -0.001 0.000 1.457 114 I CB -0.314 37.665 38.000 -0.035 0.000 1.092 114 I HN 0.150 nan 8.210 nan 0.000 0.434 115 A N 0.345 123.163 122.820 -0.003 0.000 1.975 115 A HA -0.095 4.217 4.320 -0.015 0.000 0.215 115 A C 2.328 179.889 177.584 -0.037 0.000 1.170 115 A CA 1.420 53.426 52.037 -0.052 0.000 0.656 115 A CB -0.377 18.543 19.000 -0.134 0.000 0.821 115 A HN 0.460 nan 8.150 nan 0.000 0.449 116 S N -1.427 114.301 115.700 0.047 0.000 2.535 116 S HA 0.293 4.754 4.470 -0.015 0.000 0.214 116 S C 0.605 175.264 174.600 0.098 0.000 0.980 116 S CA -0.382 57.886 58.200 0.113 0.000 0.907 116 S CB 0.051 63.424 63.200 0.287 0.000 0.790 116 S HN 0.264 nan 8.310 nan 0.000 0.510 117 R N 3.420 123.962 120.500 0.070 0.000 2.349 117 R HA 0.480 4.811 4.340 -0.015 0.000 0.299 117 R C 0.750 177.080 176.300 0.049 0.000 1.027 117 R CA -0.126 56.012 56.100 0.063 0.000 0.958 117 R CB 0.880 31.213 30.300 0.055 0.000 1.047 117 R HN 0.475 nan 8.270 nan 0.000 0.468 121 E N 1.336 121.560 120.200 0.040 0.000 2.077 121 E HA -0.108 4.233 4.350 -0.015 0.000 0.193 121 E C 2.138 178.765 176.600 0.045 0.000 0.989 121 E CA 1.331 57.760 56.400 0.048 0.000 0.800 121 E CB 0.122 29.855 29.700 0.055 0.000 0.746 121 E HN 0.311 nan 8.360 nan 0.000 0.452 122 L N 0.514 121.758 121.223 0.034 0.000 2.141 122 L HA -0.139 4.192 4.340 -0.015 0.000 0.209 122 L C 2.536 179.420 176.870 0.023 0.000 1.094 122 L CA 0.925 55.779 54.840 0.024 0.000 0.763 122 L CB -0.224 41.841 42.059 0.011 0.000 0.908 122 L HN 0.048 nan 8.230 nan 0.000 0.437 123 R N -0.047 120.467 120.500 0.025 0.000 2.070 123 R HA -0.127 4.204 4.340 -0.015 0.000 0.233 123 R C 2.467 178.788 176.300 0.036 0.000 1.137 123 R CA 1.433 57.548 56.100 0.025 0.000 0.945 123 R CB -0.585 29.728 30.300 0.022 0.000 0.845 123 R HN 0.315 nan 8.270 nan 0.000 0.430 124 A N 1.040 123.886 122.820 0.042 0.000 1.940 124 A HA -0.151 4.160 4.320 -0.015 0.000 0.219 124 A C 2.163 179.790 177.584 0.071 0.000 1.176 124 A CA 1.300 53.368 52.037 0.052 0.000 0.631 124 A CB -0.509 18.521 19.000 0.051 0.000 0.814 124 A HN 0.214 nan 8.150 nan 0.000 0.446 125 I N -0.711 119.905 120.570 0.077 0.000 2.252 125 I HA -0.237 3.925 4.170 -0.015 0.000 0.245 125 I C 2.450 178.645 176.117 0.129 0.000 1.102 125 I CA 1.370 62.736 61.300 0.111 0.000 1.385 125 I CB -0.192 37.862 38.000 0.090 0.000 1.064 125 I HN 0.276 nan 8.210 nan 0.000 0.414 126 K N 0.134 120.576 120.400 0.069 0.000 2.097 126 K HA -0.238 4.074 4.320 -0.015 0.000 0.206 126 K C 2.141 178.803 176.600 0.104 0.000 1.049 126 K CA 1.226 57.544 56.287 0.052 0.000 0.933 126 K CB -0.185 32.319 32.500 0.007 0.000 0.717 126 K HN 0.381 nan 8.250 nan 0.000 0.442 127 Q N 0.846 120.697 119.800 0.084 0.000 2.016 127 Q HA -0.132 4.200 4.340 -0.015 0.000 0.200 127 Q C 2.114 178.164 176.000 0.083 0.000 0.978 127 Q CA 1.401 57.248 55.803 0.072 0.000 0.833 127 Q CB 0.113 28.881 28.738 0.049 0.000 0.895 127 Q HN 0.099 nan 8.270 nan 0.000 0.427 128 V N 0.518 120.485 119.914 0.090 0.000 2.407 128 V HA -0.249 3.862 4.120 -0.015 0.000 0.248 128 V C 2.061 178.191 176.094 0.060 0.000 1.055 128 V CA 1.844 64.181 62.300 0.060 0.000 1.049 128 V CB -0.809 31.057 31.823 0.073 0.000 0.662 128 V HN 0.440 nan 8.190 nan 0.000 0.455 129 Y N 1.020 121.346 120.300 0.043 0.000 2.181 129 Y HA -0.229 4.313 4.550 -0.014 0.000 0.288 129 Y C 2.626 178.582 175.900 0.093 0.000 1.146 129 Y CA 2.245 60.425 58.100 0.134 0.000 1.164 129 Y CB -0.045 38.533 38.460 0.198 0.000 0.982 129 Y HN 0.340 nan 8.280 nan 0.000 0.515 130 E N -0.172 120.208 120.200 0.301 0.000 2.107 130 E HA -0.193 4.149 4.350 -0.015 0.000 0.191 130 E C 1.920 178.544 176.600 0.039 0.000 0.982 130 E CA 1.220 57.738 56.400 0.196 0.000 0.809 130 E CB -0.015 29.776 29.700 0.151 0.000 0.756 130 E HN 0.647 nan 8.360 nan 0.000 0.459 131 E N 0.323 120.516 120.200 -0.012 0.000 2.031 131 E HA -0.200 4.141 4.350 -0.015 0.000 0.193 131 E C 2.127 178.626 176.600 -0.168 0.000 0.994 131 E CA 1.036 57.397 56.400 -0.066 0.000 0.800 131 E CB -0.002 29.664 29.700 -0.057 0.000 0.752 131 E HN 0.178 nan 8.360 nan 0.000 0.447 132 E N 0.075 120.061 120.200 -0.355 0.000 2.072 132 E HA -0.135 4.206 4.350 -0.015 0.000 0.191 132 E C 1.670 177.872 176.600 -0.662 0.000 0.985 132 E CA 1.210 57.218 56.400 -0.654 0.000 0.801 132 E CB -0.056 28.906 29.700 -1.230 0.000 0.750 132 E HN 0.425 nan 8.360 nan 0.000 0.452 133 Y N -1.265 118.939 120.300 -0.160 0.000 2.444 133 Y HA 0.336 4.878 4.550 -0.015 0.000 0.249 133 Y C 1.828 177.686 175.900 -0.070 0.000 1.134 133 Y CA 0.279 58.273 58.100 -0.177 0.000 1.261 133 Y CB 0.472 38.673 38.460 -0.431 0.000 1.143 133 Y HN 0.127 nan 8.280 nan 0.000 0.523 134 G N 0.288 109.125 108.800 0.061 0.000 2.396 134 G HA2 -0.340 3.612 3.960 -0.015 0.000 0.242 134 G HA3 -0.340 3.612 3.960 -0.015 0.000 0.242 134 G C 0.554 175.519 174.900 0.109 0.000 1.069 134 G CA 0.505 45.647 45.100 0.070 0.000 0.633 134 G HN 0.495 nan 8.290 nan 0.000 0.517 135 S N 0.275 116.075 115.700 0.167 0.000 2.617 135 S HA 0.722 5.183 4.470 -0.015 0.000 0.283 135 S C 0.224 175.001 174.600 0.294 0.000 1.189 135 S CA 0.535 58.847 58.200 0.186 0.000 1.036 135 S CB 1.978 65.279 63.200 0.168 0.000 1.014 135 S HN 1.834 nan 8.310 nan 0.000 0.522 136 S N 1.940 117.748 115.700 0.180 0.000 2.580 136 S HA 0.236 4.697 4.470 -0.015 0.000 0.274 136 S C 0.928 175.535 174.600 0.013 0.000 1.329 136 S CA -0.831 57.447 58.200 0.131 0.000 1.036 136 S CB 0.660 63.888 63.200 0.047 0.000 0.919 136 S HN 0.787 nan 8.310 nan 0.000 0.515 137 L N 2.077 123.143 121.223 -0.263 0.000 2.043 137 L HA -0.077 4.254 4.340 -0.015 0.000 0.212 137 L C 2.451 179.137 176.870 -0.306 0.000 1.075 137 L CA 2.303 56.739 54.840 -0.673 0.000 0.752 137 L CB -1.250 40.360 42.059 -0.750 0.000 0.891 137 L HN 1.034 nan 8.230 nan 0.000 0.432 138 E N -1.136 118.957 120.200 -0.178 0.000 2.204 138 E HA -0.228 4.113 4.350 -0.015 0.000 0.195 138 E C 1.312 177.860 176.600 -0.086 0.000 0.990 138 E CA 1.304 57.633 56.400 -0.119 0.000 0.821 138 E CB 0.058 29.709 29.700 -0.081 0.000 0.750 138 E HN 0.584 nan 8.360 nan 0.000 0.477 139 D N 0.243 120.607 120.400 -0.059 0.000 2.271 139 D HA -0.075 4.556 4.640 -0.015 0.000 0.206 139 D C 1.177 177.460 176.300 -0.029 0.000 0.967 139 D CA 0.522 54.503 54.000 -0.031 0.000 0.867 139 D CB -0.023 40.776 40.800 -0.003 0.000 0.960 139 D HN 0.166 nan 8.370 nan 0.000 0.509 140 D N -0.013 120.367 120.400 -0.033 0.000 2.162 140 D HA -0.054 4.578 4.640 -0.015 0.000 0.203 140 D C 2.251 178.519 176.300 -0.054 0.000 0.967 140 D CA 0.284 54.273 54.000 -0.019 0.000 0.840 140 D CB 0.034 40.853 40.800 0.031 0.000 0.972 140 D HN 0.018 nan 8.370 nan 0.000 0.482 141 V N 0.607 120.463 119.914 -0.096 0.000 2.307 141 V HA -0.175 3.936 4.120 -0.015 0.000 0.245 141 V C 2.560 178.597 176.094 -0.095 0.000 1.045 141 V CA 1.002 63.235 62.300 -0.112 0.000 1.024 141 V CB -0.310 31.421 31.823 -0.153 0.000 0.651 141 V HN 0.053 nan 8.190 nan 0.000 0.449 142 V N 0.819 120.682 119.914 -0.085 0.000 2.594 142 V HA -0.147 3.965 4.120 -0.015 0.000 0.253 142 V C 2.396 178.461 176.094 -0.048 0.000 1.069 142 V CA 1.987 64.246 62.300 -0.069 0.000 1.082 142 V CB -0.987 30.800 31.823 -0.060 0.000 0.680 142 V HN 0.630 nan 8.190 nan 0.000 0.469 143 G N -1.382 107.395 108.800 -0.039 0.000 2.777 143 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.211 143 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.211 143 G C 0.997 175.885 174.900 -0.020 0.000 1.149 143 G CA 0.557 45.642 45.100 -0.025 0.000 0.785 143 G HN 0.520 nan 8.290 nan 0.000 0.536 144 D N -0.901 119.485 120.400 -0.023 0.000 2.454 144 D HA 0.140 4.772 4.640 -0.015 0.000 0.219 144 D C 1.578 177.884 176.300 0.012 0.000 1.081 144 D CA 0.580 54.575 54.000 -0.008 0.000 0.867 144 D CB 0.811 41.605 40.800 -0.010 0.000 1.054 144 D HN 0.339 nan 8.370 nan 0.000 0.500 145 T N -2.051 112.501 114.554 -0.003 0.000 2.922 145 T HA 0.759 5.101 4.350 -0.015 0.000 0.281 145 T C 0.104 174.819 174.700 0.025 0.000 1.005 145 T CA -0.558 61.564 62.100 0.036 0.000 0.982 145 T CB 1.895 70.729 68.868 -0.057 0.000 1.158 145 T HN -0.002 nan 8.240 nan 0.000 0.566 146 S N -1.741 114.001 115.700 0.070 0.000 2.636 146 S HA 0.739 5.200 4.470 -0.015 0.000 0.268 146 S C 0.471 175.094 174.600 0.038 0.000 1.159 146 S CA -0.059 58.155 58.200 0.024 0.000 0.815 146 S CB 0.786 63.996 63.200 0.017 0.000 1.130 146 S HN 2.472 nan 8.310 nan 0.000 0.471 147 G N 0.838 109.611 108.800 -0.046 0.000 2.575 147 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.267 147 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.267 147 G C 0.174 174.964 174.900 -0.184 0.000 1.264 147 G CA 0.676 45.709 45.100 -0.112 0.000 0.935 147 G HN 1.246 nan 8.290 nan 0.000 0.568 148 Y N -0.536 119.814 120.300 0.084 0.000 2.509 148 Y HA 0.071 4.614 4.550 -0.011 0.000 0.293 148 Y C 2.493 178.472 175.900 0.131 0.000 1.133 148 Y CA 1.846 59.995 58.100 0.082 0.000 1.283 148 Y CB -0.378 38.132 38.460 0.084 0.000 1.001 148 Y HN 0.568 nan 8.280 nan 0.000 0.555 149 Y N 1.175 121.537 120.300 0.103 0.000 2.163 149 Y HA -0.283 4.258 4.550 -0.015 0.000 0.288 149 Y C 2.556 178.468 175.900 0.021 0.000 1.136 149 Y CA 2.011 60.146 58.100 0.058 0.000 1.147 149 Y CB -0.801 37.677 38.460 0.030 0.000 0.987 149 Y HN 0.223 nan 8.280 nan 0.000 0.509 150 Q N 0.307 120.051 119.800 -0.093 0.000 2.061 150 Q HA -0.228 4.103 4.340 -0.015 0.000 0.204 150 Q C 2.280 178.190 176.000 -0.149 0.000 0.984 150 Q CA 2.094 57.778 55.803 -0.198 0.000 0.846 150 Q CB -0.184 28.487 28.738 -0.111 0.000 0.902 150 Q HN 0.489 nan 8.270 nan 0.000 0.421 151 R N -0.159 120.292 120.500 -0.081 0.000 2.096 151 R HA -0.157 4.174 4.340 -0.015 0.000 0.235 151 R C 2.359 178.659 176.300 -0.001 0.000 1.127 151 R CA 1.620 57.696 56.100 -0.040 0.000 0.968 151 R CB -0.420 29.866 30.300 -0.024 0.000 0.861 151 R HN 0.373 nan 8.270 nan 0.000 0.440 152 M N 0.943 120.563 119.600 0.032 0.000 2.132 152 M HA -0.081 4.391 4.480 -0.015 0.000 0.263 152 M C 1.925 178.203 176.300 -0.035 0.000 1.065 152 M CA 1.587 56.917 55.300 0.049 0.000 1.122 152 M CB -0.080 32.587 32.600 0.113 0.000 1.365 152 M HN 0.049 nan 8.290 nan 0.000 0.411 153 L N -0.807 120.332 121.223 -0.140 0.000 2.046 153 L HA -0.183 4.149 4.340 -0.015 0.000 0.208 153 L C 2.301 179.097 176.870 -0.123 0.000 1.077 153 L CA 0.904 55.634 54.840 -0.184 0.000 0.747 153 L CB -0.720 41.130 42.059 -0.349 0.000 0.896 153 L HN 0.201 nan 8.230 nan 0.000 0.432 154 V N -0.900 118.948 119.914 -0.110 0.000 2.427 154 V HA -0.226 3.886 4.120 -0.015 0.000 0.248 154 V C 2.405 178.471 176.094 -0.046 0.000 1.051 154 V CA 1.268 63.520 62.300 -0.079 0.000 1.048 154 V CB -0.093 31.687 31.823 -0.073 0.000 0.666 154 V HN 0.187 nan 8.190 nan 0.000 0.456 155 V N -0.128 119.771 119.914 -0.025 0.000 2.295 155 V HA -0.267 3.844 4.120 -0.015 0.000 0.246 155 V C 2.302 178.395 176.094 -0.002 0.000 1.049 155 V CA 2.073 64.373 62.300 -0.000 0.000 1.024 155 V CB -0.513 31.328 31.823 0.030 0.000 0.648 155 V HN 0.445 nan 8.190 nan 0.000 0.447 156 L N -0.944 120.275 121.223 -0.007 0.000 2.083 156 L HA -0.153 4.179 4.340 -0.015 0.000 0.209 156 L C 2.339 179.198 176.870 -0.019 0.000 1.083 156 L CA 0.786 55.622 54.840 -0.007 0.000 0.752 156 L CB -0.505 41.545 42.059 -0.015 0.000 0.899 156 L HN 0.298 nan 8.230 nan 0.000 0.433 157 L N -0.213 120.987 121.223 -0.038 0.000 2.353 157 L HA -0.162 4.170 4.340 -0.015 0.000 0.220 157 L C 2.441 179.292 176.870 -0.031 0.000 1.133 157 L CA 1.478 56.291 54.840 -0.046 0.000 0.798 157 L CB -0.940 41.076 42.059 -0.073 0.000 0.922 157 L HN 0.340 nan 8.230 nan 0.000 0.445 158 Q N -0.381 119.406 119.800 -0.021 0.000 2.435 158 Q HA 0.125 4.457 4.340 -0.015 0.000 0.207 158 Q C 1.384 177.381 176.000 -0.006 0.000 0.956 158 Q CA 0.725 56.520 55.803 -0.014 0.000 0.917 158 Q CB -0.374 28.358 28.738 -0.010 0.000 0.997 158 Q HN 0.401 nan 8.270 nan 0.000 0.497 159 A N 1.627 124.445 122.820 -0.004 0.000 2.748 159 A HA -0.211 4.101 4.320 -0.015 0.000 0.297 159 A C 0.332 177.919 177.584 0.005 0.000 1.508 159 A CA 0.839 52.878 52.037 0.003 0.000 0.799 159 A CB -2.097 16.906 19.000 0.005 0.000 1.011 159 A HN 0.415 nan 8.150 nan 0.000 0.500 160 N N -0.448 118.254 118.700 0.004 0.000 2.538 160 N HA 0.097 4.829 4.740 -0.015 0.000 0.291 160 N C 0.233 175.744 175.510 0.001 0.000 1.323 160 N CA -0.193 52.858 53.050 0.002 0.000 0.934 160 N CB 0.346 38.832 38.487 -0.001 0.000 1.255 160 N HN 0.727 nan 8.380 nan 0.000 0.509 161 R N 0.958 121.461 120.500 0.005 0.000 2.590 161 R HA 0.023 4.355 4.340 -0.015 0.000 0.274 161 R C -0.099 176.197 176.300 -0.008 0.000 1.061 161 R CA -0.170 55.932 56.100 0.002 0.000 1.081 161 R CB 0.597 30.905 30.300 0.013 0.000 0.984 161 R HN 0.091 nan 8.270 nan 0.000 0.448 165 A N 1.005 123.833 122.820 0.014 0.000 4.504 165 A HA 0.845 5.156 4.320 -0.015 0.000 0.202 165 A C 0.113 177.708 177.584 0.018 0.000 0.770 165 A CA -0.064 51.980 52.037 0.013 0.000 0.714 165 A CB -0.067 18.937 19.000 0.007 0.000 1.741 165 A HN 0.426 nan 8.150 nan 0.000 0.888 166 G N 0.212 109.022 108.800 0.016 0.000 2.248 166 G HA2 0.395 4.346 3.960 -0.015 0.000 0.260 166 G HA3 0.395 4.346 3.960 -0.015 0.000 0.260 166 G C -0.137 174.784 174.900 0.035 0.000 1.214 166 G CA 0.248 45.360 45.100 0.020 0.000 0.979 166 G HN 0.729 nan 8.290 nan 0.000 0.454 167 I N 2.945 123.537 120.570 0.037 0.000 2.241 167 I HA 0.077 4.239 4.170 -0.015 0.000 0.294 167 I C 0.112 176.257 176.117 0.047 0.000 1.145 167 I CA -0.783 60.552 61.300 0.058 0.000 1.261 167 I CB 0.123 38.140 38.000 0.029 0.000 1.475 167 I HN 0.419 nan 8.210 nan 0.000 0.533 168 D N 4.753 125.195 120.400 0.070 0.000 2.434 168 D HA -0.090 4.541 4.640 -0.015 0.000 0.252 168 D C 0.942 177.267 176.300 0.043 0.000 1.185 168 D CA 0.578 54.610 54.000 0.052 0.000 0.886 168 D CB 1.065 41.900 40.800 0.058 0.000 1.148 168 D HN 0.512 nan 8.370 nan 0.000 0.483 169 E N 2.334 122.542 120.200 0.012 0.000 2.358 169 E HA 0.020 4.361 4.350 -0.015 0.000 0.195 169 E C 1.706 178.306 176.600 0.000 0.000 1.010 169 E CA 0.644 57.038 56.400 -0.010 0.000 0.856 169 E CB 0.182 29.872 29.700 -0.016 0.000 0.795 169 E HN 0.610 nan 8.360 nan 0.000 0.504 170 A N 0.500 123.331 122.820 0.017 0.000 1.897 170 A HA -0.204 4.107 4.320 -0.015 0.000 0.215 170 A C 2.127 179.734 177.584 0.038 0.000 1.181 170 A CA 1.361 53.411 52.037 0.021 0.000 0.620 170 A CB -0.309 18.703 19.000 0.020 0.000 0.821 170 A HN 0.148 nan 8.150 nan 0.000 0.443 171 Q N -0.146 119.695 119.800 0.069 0.000 2.172 171 Q HA -0.043 4.288 4.340 -0.015 0.000 0.200 171 Q C 1.811 177.901 176.000 0.150 0.000 0.964 171 Q CA 1.774 57.648 55.803 0.119 0.000 0.855 171 Q CB -0.508 28.323 28.738 0.155 0.000 0.918 171 Q HN 0.324 nan 8.270 nan 0.000 0.444 172 V N 0.820 120.769 119.914 0.058 0.000 2.261 172 V HA -0.231 3.880 4.120 -0.015 0.000 0.246 172 V C 2.307 178.373 176.094 -0.048 0.000 1.047 172 V CA 2.256 64.471 62.300 -0.141 0.000 1.015 172 V CB -0.628 31.049 31.823 -0.244 0.000 0.642 172 V HN 0.516 nan 8.190 nan 0.000 0.446 173 E N -0.342 119.847 120.200 -0.018 0.000 2.153 173 E HA -0.262 4.079 4.350 -0.015 0.000 0.194 173 E C 2.266 178.883 176.600 0.028 0.000 0.988 173 E CA 1.353 57.752 56.400 -0.002 0.000 0.811 173 E CB -0.012 29.683 29.700 -0.009 0.000 0.746 173 E HN 0.690 nan 8.360 nan 0.000 0.466 174 Q N 0.110 119.935 119.800 0.041 0.000 2.119 174 Q HA -0.155 4.176 4.340 -0.015 0.000 0.201 174 Q C 1.711 177.759 176.000 0.080 0.000 0.972 174 Q CA 1.455 57.292 55.803 0.057 0.000 0.847 174 Q CB 0.077 28.847 28.738 0.054 0.000 0.903 174 Q HN 0.252 nan 8.270 nan 0.000 0.433 175 D N 0.272 120.727 120.400 0.092 0.000 2.149 175 D HA -0.063 4.569 4.640 -0.015 0.000 0.201 175 D C 1.745 178.123 176.300 0.129 0.000 0.972 175 D CA 1.114 55.178 54.000 0.107 0.000 0.835 175 D CB -0.145 40.738 40.800 0.137 0.000 0.966 175 D HN 0.227 nan 8.370 nan 0.000 0.476 176 A N 1.017 123.909 122.820 0.120 0.000 1.902 176 A HA -0.208 4.103 4.320 -0.015 0.000 0.217 176 A C 2.124 179.853 177.584 0.241 0.000 1.181 176 A CA 1.242 53.397 52.037 0.196 0.000 0.623 176 A CB -0.410 18.663 19.000 0.121 0.000 0.818 176 A HN 0.092 nan 8.150 nan 0.000 0.443 177 Q N -0.545 119.348 119.800 0.155 0.000 2.050 177 Q HA -0.153 4.179 4.340 -0.015 0.000 0.202 177 Q C 2.538 178.682 176.000 0.241 0.000 0.980 177 Q CA 1.609 57.520 55.803 0.180 0.000 0.840 177 Q CB -0.681 28.120 28.738 0.104 0.000 0.898 177 Q HN 0.646 nan 8.270 nan 0.000 0.424 178 A N 1.328 124.256 122.820 0.179 0.000 1.859 178 A HA -0.188 4.124 4.320 -0.015 0.000 0.217 178 A C 2.262 179.967 177.584 0.202 0.000 1.198 178 A CA 1.402 53.536 52.037 0.162 0.000 0.629 178 A CB -0.963 18.120 19.000 0.137 0.000 0.830 178 A HN 0.324 nan 8.150 nan 0.000 0.446 179 L N -1.901 119.481 121.223 0.265 0.000 2.079 179 L HA -0.197 4.134 4.340 -0.015 0.000 0.210 179 L C 2.540 179.637 176.870 0.378 0.000 1.081 179 L CA 1.785 56.830 54.840 0.341 0.000 0.752 179 L CB -0.625 41.651 42.059 0.363 0.000 0.896 179 L HN 0.559 nan 8.230 nan 0.000 0.433 180 F N 1.164 121.301 119.950 0.311 0.000 2.095 180 F HA -0.275 4.179 4.527 -0.121 0.000 0.298 180 F C 2.541 178.334 175.800 -0.012 0.000 1.104 180 F CA 1.808 59.892 58.000 0.139 0.000 1.232 180 F CB -0.348 38.594 39.000 -0.097 0.000 0.987 180 F HN 0.019 nan 8.300 nan 0.000 0.475 181 Q N -0.156 119.506 119.800 -0.230 0.000 2.230 181 Q HA -0.010 4.321 4.340 -0.015 0.000 0.202 181 Q C 2.305 178.121 176.000 -0.307 0.000 0.963 181 Q CA 1.298 56.893 55.803 -0.346 0.000 0.866 181 Q CB -0.328 28.351 28.738 -0.099 0.000 0.931 181 Q HN 0.541 nan 8.270 nan 0.000 0.452 182 A N -0.026 122.644 122.820 -0.251 0.000 1.970 182 A HA 0.032 4.343 4.320 -0.015 0.000 0.216 182 A C 2.162 179.178 177.584 -0.947 0.000 1.170 182 A CA 1.211 53.059 52.037 -0.315 0.000 0.645 182 A CB -0.786 18.242 19.000 0.046 0.000 0.816 182 A HN 0.450 nan 8.150 nan 0.000 0.447 183 G N -0.252 107.838 108.800 -1.183 0.000 2.402 183 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.216 183 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.216 183 G C 1.293 175.766 174.900 -0.711 0.000 1.162 183 G CA 0.858 45.145 45.100 -1.355 0.000 0.777 183 G HN 0.433 nan 8.290 nan 0.000 0.539 184 E N 0.337 120.205 120.200 -0.554 0.000 2.209 184 E HA -0.031 4.311 4.350 -0.015 0.000 0.196 184 E C 2.234 178.644 176.600 -0.316 0.000 0.993 184 E CA 0.461 56.610 56.400 -0.419 0.000 0.819 184 E CB -0.147 29.232 29.700 -0.535 0.000 0.745 184 E HN 0.428 nan 8.360 nan 0.000 0.477 185 L N 0.186 121.199 121.223 -0.350 0.000 2.611 185 L HA 0.098 4.429 4.340 -0.015 0.000 0.229 185 L C 0.167 176.908 176.870 -0.216 0.000 1.137 185 L CA 0.006 54.711 54.840 -0.225 0.000 0.901 185 L CB -0.073 41.889 42.059 -0.162 0.000 1.098 185 L HN -0.015 nan 8.230 nan 0.000 0.456 186 K N -0.673 119.518 120.400 -0.348 0.000 3.096 186 K HA -0.228 4.083 4.320 -0.015 0.000 0.266 186 K C -0.595 175.951 176.600 -0.089 0.000 1.043 186 K CA 0.647 56.785 56.287 -0.249 0.000 0.758 186 K CB -1.947 30.519 32.500 -0.057 0.000 1.260 186 K HN 0.435 nan 8.250 nan 0.000 0.481 187 W N -2.619 118.669 121.300 -0.018 0.000 5.538 187 W HA -0.243 4.415 4.660 -0.002 0.000 0.377 187 W C 1.157 177.791 176.519 0.191 0.000 1.406 187 W CA 0.419 57.782 57.345 0.030 0.000 0.940 187 W CB -1.966 27.383 29.460 -0.185 0.000 2.536 187 W HN 0.497 nan 8.180 nan 0.000 1.504 188 G N -1.186 107.742 108.800 0.214 0.000 3.192 188 G HA2 0.363 4.314 3.960 -0.015 0.000 0.239 188 G HA3 0.363 4.314 3.960 -0.015 0.000 0.239 188 G C 0.109 175.062 174.900 0.088 0.000 1.084 188 G CA 0.600 45.791 45.100 0.152 0.000 0.784 188 G HN 0.119 nan 8.290 nan 0.000 0.540 189 T N 0.014 114.624 114.554 0.094 0.000 2.912 189 T HA 0.410 4.752 4.350 -0.015 0.000 0.299 189 T C -0.603 174.103 174.700 0.010 0.000 1.052 189 T CA -0.221 61.893 62.100 0.023 0.000 0.996 189 T CB 2.026 70.897 68.868 0.006 0.000 1.070 189 T HN 0.072 nan 8.240 nan 0.000 0.465 190 D N 1.325 121.675 120.400 -0.082 0.000 2.746 190 D HA -0.133 4.499 4.640 -0.015 0.000 0.236 190 D C 0.882 176.956 176.300 -0.375 0.000 1.129 190 D CA 0.754 54.674 54.000 -0.134 0.000 0.691 190 D CB -0.449 40.336 40.800 -0.026 0.000 1.077 190 D HN 0.675 nan 8.370 nan 0.000 0.432 191 E N 0.092 119.892 120.200 -0.667 0.000 2.160 191 E HA -0.208 4.133 4.350 -0.015 0.000 0.195 191 E C 1.819 177.716 176.600 -1.171 0.000 0.991 191 E CA 1.337 56.885 56.400 -1.419 0.000 0.810 191 E CB 0.020 28.823 29.700 -1.495 0.000 0.742 191 E HN 0.640 nan 8.360 nan 0.000 0.466 192 E N 1.152 120.990 120.200 -0.603 0.000 2.077 192 E HA -0.273 4.068 4.350 -0.015 0.000 0.193 192 E C 2.003 178.488 176.600 -0.192 0.000 0.989 192 E CA 1.231 57.491 56.400 -0.233 0.000 0.800 192 E CB 0.042 29.708 29.700 -0.056 0.000 0.746 192 E HN 0.110 nan 8.360 nan 0.000 0.452 193 K N -0.058 120.229 120.400 -0.189 0.000 2.057 193 K HA -0.155 4.156 4.320 -0.015 0.000 0.206 193 K C 2.082 178.706 176.600 0.041 0.000 1.050 193 K CA 1.554 57.811 56.287 -0.049 0.000 0.935 193 K CB -0.291 32.212 32.500 0.005 0.000 0.715 193 K HN 0.217 nan 8.250 nan 0.000 0.439 194 F N -0.266 119.752 119.950 0.114 0.000 2.293 194 F HA 0.086 4.606 4.527 -0.012 0.000 0.297 194 F C 1.638 177.571 175.800 0.220 0.000 1.089 194 F CA 0.336 58.437 58.000 0.169 0.000 1.377 194 F CB -0.697 38.526 39.000 0.370 0.000 1.051 194 F HN -0.105 nan 8.300 nan 0.000 0.511 195 I N 0.808 121.526 120.570 0.246 0.000 2.264 195 I HA -0.276 3.885 4.170 -0.015 0.000 0.248 195 I C 2.207 178.456 176.117 0.219 0.000 1.111 195 I CA 1.896 63.372 61.300 0.293 0.000 1.382 195 I CB -0.779 37.283 38.000 0.104 0.000 1.060 195 I HN 0.258 nan 8.210 nan 0.000 0.418 196 T N 1.004 115.631 114.554 0.121 0.000 2.867 196 T HA -0.054 4.287 4.350 -0.015 0.000 0.268 196 T C 1.859 176.602 174.700 0.070 0.000 1.057 196 T CA 1.102 63.249 62.100 0.077 0.000 1.136 196 T CB -0.085 68.805 68.868 0.037 0.000 0.874 196 T HN 0.248 nan 8.240 nan 0.000 0.466 197 I N -0.123 120.491 120.570 0.074 0.000 2.193 197 I HA -0.053 4.108 4.170 -0.015 0.000 0.240 197 I C 1.924 178.039 176.117 -0.003 0.000 1.084 197 I CA 1.236 62.529 61.300 -0.012 0.000 1.365 197 I CB -0.335 37.617 38.000 -0.080 0.000 1.064 197 I HN 0.143 nan 8.210 nan 0.000 0.410 198 F N 1.122 121.163 119.950 0.151 0.000 2.171 198 F HA -0.092 4.424 4.527 -0.019 0.000 0.300 198 F C 2.467 178.311 175.800 0.072 0.000 1.090 198 F CA 1.502 59.575 58.000 0.120 0.000 1.293 198 F CB -1.100 37.966 39.000 0.111 0.000 1.013 198 F HN 0.015 nan 8.300 nan 0.000 0.486 199 G N -1.784 107.167 108.800 0.251 0.000 2.539 199 G HA2 -0.077 3.875 3.960 -0.015 0.000 0.215 199 G HA3 -0.077 3.875 3.960 -0.015 0.000 0.215 199 G C 1.541 176.486 174.900 0.076 0.000 1.141 199 G CA 1.145 46.329 45.100 0.141 0.000 0.806 199 G HN 0.408 nan 8.290 nan 0.000 0.533 200 T N -2.705 111.879 114.554 0.051 0.000 2.959 200 T HA 0.326 4.667 4.350 -0.015 0.000 0.254 200 T C 1.007 175.689 174.700 -0.029 0.000 1.003 200 T CA -0.503 61.602 62.100 0.008 0.000 0.950 200 T CB 0.454 69.320 68.868 -0.003 0.000 1.090 200 T HN -0.087 nan 8.240 nan 0.000 0.503 201 R N 3.426 123.900 120.500 -0.044 0.000 2.594 201 R HA 0.387 4.718 4.340 -0.015 0.000 0.272 201 R C 0.797 177.062 176.300 -0.059 0.000 1.074 201 R CA 0.105 56.132 56.100 -0.121 0.000 1.105 201 R CB 0.719 30.930 30.300 -0.148 0.000 1.008 201 R HN 0.640 nan 8.270 nan 0.000 0.472 202 S N 0.092 115.749 115.700 -0.071 0.000 2.584 202 S HA 0.021 4.483 4.470 -0.015 0.000 0.270 202 S C 1.600 176.211 174.600 0.018 0.000 1.346 202 S CA -0.818 57.377 58.200 -0.010 0.000 1.018 202 S CB 0.827 64.026 63.200 -0.002 0.000 0.899 202 S HN 0.304 nan 8.310 nan 0.000 0.542 203 V N 2.480 122.405 119.914 0.018 0.000 2.255 203 V HA -0.215 3.897 4.120 -0.015 0.000 0.247 203 V C 2.989 179.080 176.094 -0.005 0.000 1.051 203 V CA 2.491 64.800 62.300 0.014 0.000 1.018 203 V CB -1.669 30.172 31.823 0.030 0.000 0.641 203 V HN 1.094 nan 8.190 nan 0.000 0.445 204 S N -0.624 115.083 115.700 0.012 0.000 2.399 204 S HA -0.294 4.168 4.470 -0.015 0.000 0.231 204 S C 1.881 176.472 174.600 -0.014 0.000 1.022 204 S CA 1.796 59.997 58.200 0.002 0.000 0.983 204 S CB -0.713 62.496 63.200 0.015 0.000 0.803 204 S HN 0.809 nan 8.310 nan 0.000 0.480 205 H N 1.697 120.712 119.070 -0.093 0.000 2.276 205 H HA 0.157 4.705 4.556 -0.014 0.000 0.301 205 H C 1.910 177.113 175.328 -0.209 0.000 1.073 205 H CA 1.806 57.786 56.048 -0.115 0.000 1.311 205 H CB -0.467 29.239 29.762 -0.093 0.000 1.379 205 H HN 0.294 nan 8.280 nan 0.000 0.494 206 L N 0.106 121.255 121.223 -0.124 0.000 2.261 206 L HA -0.167 4.164 4.340 -0.015 0.000 0.216 206 L C 2.565 178.847 176.870 -0.980 0.000 1.114 206 L CA 1.090 55.600 54.840 -0.550 0.000 0.777 206 L CB -0.257 41.503 42.059 -0.499 0.000 0.910 206 L HN 0.332 nan 8.230 nan 0.000 0.440 207 R N -0.569 119.653 120.500 -0.463 0.000 2.093 207 R HA -0.074 4.257 4.340 -0.015 0.000 0.224 207 R C 2.231 178.442 176.300 -0.149 0.000 1.101 207 R CA 0.660 56.616 56.100 -0.239 0.000 0.979 207 R CB 0.005 30.274 30.300 -0.051 0.000 0.877 207 R HN 0.168 nan 8.270 nan 0.000 0.441 208 K N 0.403 120.688 120.400 -0.192 0.000 2.148 208 K HA -0.045 4.267 4.320 -0.015 0.000 0.204 208 K C 2.045 178.567 176.600 -0.130 0.000 1.050 208 K CA 0.870 57.072 56.287 -0.141 0.000 0.942 208 K CB -0.293 32.093 32.500 -0.191 0.000 0.724 208 K HN 0.058 nan 8.250 nan 0.000 0.446 209 V N 1.145 120.909 119.914 -0.250 0.000 2.407 209 V HA -0.201 3.911 4.120 -0.015 0.000 0.248 209 V C 2.105 178.291 176.094 0.153 0.000 1.055 209 V CA 1.451 63.673 62.300 -0.130 0.000 1.049 209 V CB -0.588 31.089 31.823 -0.243 0.000 0.662 209 V HN 0.043 nan 8.190 nan 0.000 0.455 210 F N 0.422 120.400 119.950 0.047 0.000 2.259 210 F HA -0.044 4.473 4.527 -0.017 0.000 0.298 210 F C 2.204 178.083 175.800 0.131 0.000 1.088 210 F CA 0.705 58.753 58.000 0.080 0.000 1.358 210 F CB -1.023 38.006 39.000 0.050 0.000 1.040 210 F HN 0.246 nan 8.300 nan 0.000 0.505 211 D N 0.244 120.797 120.400 0.255 0.000 2.075 211 D HA -0.145 4.486 4.640 -0.015 0.000 0.196 211 D C 2.244 178.632 176.300 0.147 0.000 0.985 211 D CA 1.265 55.364 54.000 0.164 0.000 0.834 211 D CB -0.419 40.431 40.800 0.083 0.000 0.987 211 D HN -0.029 nan 8.370 nan 0.000 0.452 212 K N 0.408 120.870 120.400 0.102 0.000 2.034 212 K HA -0.243 4.068 4.320 -0.015 0.000 0.214 212 K C 2.252 178.909 176.600 0.094 0.000 1.051 212 K CA 1.325 57.647 56.287 0.059 0.000 0.931 212 K CB -1.181 31.334 32.500 0.024 0.000 0.715 212 K HN 0.210 nan 8.250 nan 0.000 0.446 213 Y N 0.479 120.822 120.300 0.073 0.000 2.139 213 Y HA -0.291 4.274 4.550 0.024 0.000 0.282 213 Y C 2.245 178.192 175.900 0.078 0.000 1.179 213 Y CA 2.693 60.858 58.100 0.107 0.000 1.161 213 Y CB -0.316 38.282 38.460 0.230 0.000 0.970 213 Y HN 0.241 nan 8.280 nan 0.000 0.511 214 M N -0.242 119.545 119.600 0.312 0.000 2.349 214 M HA -0.079 4.392 4.480 -0.015 0.000 0.266 214 M C 1.408 177.711 176.300 0.004 0.000 1.076 214 M CA 1.853 57.267 55.300 0.189 0.000 1.126 214 M CB -0.316 32.433 32.600 0.248 0.000 1.392 214 M HN 0.455 nan 8.290 nan 0.000 0.440 215 T N -1.744 112.803 114.554 -0.013 0.000 3.473 215 T HA 0.249 4.591 4.350 -0.015 0.000 0.247 215 T C 0.930 175.538 174.700 -0.153 0.000 1.010 215 T CA -0.116 61.945 62.100 -0.065 0.000 0.940 215 T CB -0.608 68.239 68.868 -0.036 0.000 1.068 215 T HN 0.492 nan 8.240 nan 0.000 0.604 216 I N -0.341 120.074 120.570 -0.258 0.000 4.866 216 I HA 0.079 4.240 4.170 -0.015 0.000 0.325 216 I C 2.005 177.797 176.117 -0.541 0.000 1.240 216 I CA 0.384 61.412 61.300 -0.454 0.000 1.355 216 I CB 0.521 38.135 38.000 -0.643 0.000 1.395 216 I HN 0.381 nan 8.210 nan 0.000 0.479 217 S N -0.283 115.167 115.700 -0.417 0.000 2.564 217 S HA 0.350 4.812 4.470 -0.015 0.000 0.231 217 S C 1.623 176.088 174.600 -0.225 0.000 1.067 217 S CA 0.607 58.655 58.200 -0.253 0.000 0.908 217 S CB 1.223 64.350 63.200 -0.122 0.000 0.809 217 S HN 0.475 nan 8.310 nan 0.000 0.491 218 G N 0.772 109.477 108.800 -0.159 0.000 2.176 218 G HA2 -0.182 3.770 3.960 -0.015 0.000 0.253 218 G HA3 -0.182 3.770 3.960 -0.015 0.000 0.253 218 G C -0.281 174.579 174.900 -0.067 0.000 0.979 218 G CA 0.159 45.156 45.100 -0.171 0.000 0.641 218 G HN 0.441 nan 8.290 nan 0.000 0.530 219 F N 0.982 120.984 119.950 0.086 0.000 2.540 219 F HA 0.596 5.155 4.527 0.054 0.000 0.317 219 F C 0.427 176.373 175.800 0.244 0.000 1.104 219 F CA -1.828 56.258 58.000 0.143 0.000 0.913 219 F CB 1.678 40.776 39.000 0.163 0.000 1.170 219 F HN -0.064 nan 8.300 nan 0.000 0.450 220 Q N 2.945 122.970 119.800 0.375 0.000 2.392 220 Q HA 0.127 4.458 4.340 -0.015 0.000 0.262 220 Q C 1.634 177.759 176.000 0.208 0.000 1.003 220 Q CA 0.123 56.072 55.803 0.242 0.000 0.888 220 Q CB 1.306 30.106 28.738 0.103 0.000 1.260 220 Q HN 0.898 nan 8.270 nan 0.000 0.435 221 I N 1.772 122.340 120.570 -0.003 0.000 2.315 221 I HA -0.356 3.806 4.170 -0.015 0.000 0.251 221 I C 1.162 177.198 176.117 -0.136 0.000 1.125 221 I CA 1.559 62.681 61.300 -0.297 0.000 1.392 221 I CB 0.314 37.903 38.000 -0.686 0.000 1.065 221 I HN 0.651 nan 8.210 nan 0.000 0.424 222 E N 0.676 120.780 120.200 -0.161 0.000 2.204 222 E HA -0.219 4.122 4.350 -0.015 0.000 0.194 222 E C 1.783 178.335 176.600 -0.080 0.000 0.989 222 E CA 1.066 57.378 56.400 -0.148 0.000 0.824 222 E CB -0.123 29.492 29.700 -0.142 0.000 0.756 222 E HN 0.579 nan 8.360 nan 0.000 0.477 223 E N -0.035 120.132 120.200 -0.056 0.000 2.472 223 E HA -0.099 4.242 4.350 -0.015 0.000 0.200 223 E C 1.178 177.714 176.600 -0.106 0.000 1.046 223 E CA 1.282 57.602 56.400 -0.133 0.000 0.871 223 E CB -0.105 29.444 29.700 -0.252 0.000 0.806 223 E HN 0.342 nan 8.360 nan 0.000 0.533 224 T N -1.674 112.909 114.554 0.049 0.000 3.122 224 T HA 0.266 4.607 4.350 -0.015 0.000 0.250 224 T C 0.526 175.334 174.700 0.181 0.000 1.067 224 T CA -0.137 62.050 62.100 0.144 0.000 0.966 224 T CB -0.093 68.962 68.868 0.312 0.000 1.002 224 T HN -0.077 nan 8.240 nan 0.000 0.542 225 I N 0.967 121.570 120.570 0.056 0.000 2.619 225 I HA 0.406 4.567 4.170 -0.015 0.000 0.292 225 I C -1.415 174.670 176.117 -0.053 0.000 1.100 225 I CA -1.100 60.201 61.300 0.001 0.000 1.043 225 I CB 2.329 40.261 38.000 -0.113 0.000 1.239 225 I HN -0.077 nan 8.210 nan 0.000 0.420 226 D N 4.100 124.470 120.400 -0.051 0.000 2.396 226 D HA 0.226 4.857 4.640 -0.015 0.000 0.225 226 D C 1.206 177.451 176.300 -0.091 0.000 1.121 226 D CA -0.529 53.431 54.000 -0.066 0.000 0.853 226 D CB 0.990 41.759 40.800 -0.051 0.000 1.043 226 D HN 0.502 nan 8.370 nan 0.000 0.500 227 R N 3.382 123.817 120.500 -0.110 0.000 2.091 227 R HA -0.166 4.165 4.340 -0.015 0.000 0.238 227 R C 1.704 177.905 176.300 -0.166 0.000 1.136 227 R CA 1.677 57.690 56.100 -0.144 0.000 0.959 227 R CB -0.558 29.639 30.300 -0.173 0.000 0.856 227 R HN 0.506 nan 8.270 nan 0.000 0.437 228 E N 0.396 120.499 120.200 -0.161 0.000 2.097 228 E HA -0.152 4.189 4.350 -0.015 0.000 0.196 228 E C 0.299 176.836 176.600 -0.104 0.000 1.000 228 E CA 1.525 57.838 56.400 -0.145 0.000 0.804 228 E CB -0.051 29.587 29.700 -0.103 0.000 0.740 228 E HN 0.422 nan 8.360 nan 0.000 0.454 229 T N -0.711 113.793 114.554 -0.084 0.000 2.770 229 T HA 0.183 4.524 4.350 -0.015 0.000 0.281 229 T C 0.256 174.912 174.700 -0.073 0.000 0.981 229 T CA -0.437 61.623 62.100 -0.066 0.000 0.955 229 T CB 1.232 70.072 68.868 -0.048 0.000 1.060 229 T HN 0.092 nan 8.240 nan 0.000 0.531 230 S N -0.395 115.269 115.700 -0.061 0.000 2.650 230 S HA 0.491 4.952 4.470 -0.015 0.000 0.251 230 S C 0.510 175.064 174.600 -0.076 0.000 1.325 230 S CA 0.261 58.420 58.200 -0.068 0.000 0.967 230 S CB -0.178 62.991 63.200 -0.052 0.000 1.000 230 S HN 1.414 nan 8.310 nan 0.000 0.584 231 G N 0.729 109.476 108.800 -0.088 0.000 3.055 231 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.654 231 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.654 231 G C 0.038 174.835 174.900 -0.170 0.000 1.134 231 G CA -0.159 44.884 45.100 -0.094 0.000 1.049 231 G HN 0.655 nan 8.290 nan 0.000 0.458 232 N N 0.179 118.719 118.700 -0.268 0.000 2.084 232 N HA -0.134 4.597 4.740 -0.015 0.000 0.190 232 N C 2.501 177.760 175.510 -0.418 0.000 1.030 232 N CA 1.335 54.050 53.050 -0.558 0.000 0.849 232 N CB -0.015 37.853 38.487 -1.032 0.000 1.012 232 N HN 0.529 nan 8.380 nan 0.000 0.423 233 L N 1.742 122.873 121.223 -0.153 0.000 2.083 233 L HA -0.124 4.207 4.340 -0.015 0.000 0.209 233 L C 1.646 178.473 176.870 -0.072 0.000 1.083 233 L CA 1.757 56.635 54.840 0.063 0.000 0.752 233 L CB -0.303 41.864 42.059 0.180 0.000 0.899 233 L HN 0.091 nan 8.230 nan 0.000 0.433 234 E N -1.184 118.935 120.200 -0.135 0.000 2.107 234 E HA -0.175 4.166 4.350 -0.015 0.000 0.191 234 E C 2.173 178.620 176.600 -0.254 0.000 0.982 234 E CA 0.803 57.055 56.400 -0.247 0.000 0.809 234 E CB -0.107 29.491 29.700 -0.170 0.000 0.756 234 E HN 0.441 nan 8.360 nan 0.000 0.459 235 Q N 0.156 119.844 119.800 -0.187 0.000 2.124 235 Q HA -0.148 4.183 4.340 -0.015 0.000 0.202 235 Q C 2.237 178.149 176.000 -0.148 0.000 0.977 235 Q CA 0.864 56.574 55.803 -0.155 0.000 0.850 235 Q CB -0.326 28.331 28.738 -0.134 0.000 0.901 235 Q HN 0.249 nan 8.270 nan 0.000 0.429 236 L N 0.022 121.177 121.223 -0.115 0.000 2.044 236 L HA -0.111 4.220 4.340 -0.015 0.000 0.205 236 L C 1.906 178.614 176.870 -0.271 0.000 1.075 236 L CA 1.279 56.068 54.840 -0.084 0.000 0.747 236 L CB -0.764 41.358 42.059 0.104 0.000 0.903 236 L HN 0.109 nan 8.230 nan 0.000 0.435 237 L N -0.993 119.980 121.223 -0.417 0.000 2.079 237 L HA -0.197 4.134 4.340 -0.015 0.000 0.210 237 L C 2.406 178.851 176.870 -0.709 0.000 1.081 237 L CA 1.367 55.734 54.840 -0.789 0.000 0.752 237 L CB -1.367 40.033 42.059 -1.098 0.000 0.896 237 L HN 0.277 nan 8.230 nan 0.000 0.433 238 L N -0.506 120.416 121.223 -0.501 0.000 2.027 238 L HA -0.100 4.231 4.340 -0.015 0.000 0.206 238 L C 2.537 179.199 176.870 -0.346 0.000 1.074 238 L CA 2.039 56.652 54.840 -0.378 0.000 0.745 238 L CB -1.158 40.751 42.059 -0.250 0.000 0.898 238 L HN 0.232 nan 8.230 nan 0.000 0.433 239 A N -1.538 121.075 122.820 -0.345 0.000 1.933 239 A HA -0.135 4.177 4.320 -0.015 0.000 0.218 239 A C 2.299 179.525 177.584 -0.595 0.000 1.175 239 A CA 1.841 53.529 52.037 -0.581 0.000 0.628 239 A CB -0.894 17.866 19.000 -0.400 0.000 0.814 239 A HN 0.278 nan 8.150 nan 0.000 0.444 240 V N -0.496 119.181 119.914 -0.394 0.000 2.270 240 V HA -0.219 3.892 4.120 -0.015 0.000 0.245 240 V C 2.580 178.572 176.094 -0.170 0.000 1.043 240 V CA 1.908 64.053 62.300 -0.258 0.000 1.014 240 V CB -0.816 30.877 31.823 -0.217 0.000 0.645 240 V HN 0.364 nan 8.190 nan 0.000 0.447 241 V N -0.007 119.757 119.914 -0.251 0.000 2.252 241 V HA -0.359 3.752 4.120 -0.015 0.000 0.249 241 V C 2.440 178.465 176.094 -0.114 0.000 1.056 241 V CA 2.424 64.604 62.300 -0.199 0.000 1.022 241 V CB -0.778 30.742 31.823 -0.505 0.000 0.641 241 V HN 0.545 nan 8.190 nan 0.000 0.445 242 K N -0.135 120.154 120.400 -0.185 0.000 2.097 242 K HA -0.122 4.189 4.320 -0.015 0.000 0.206 242 K C 2.349 178.937 176.600 -0.019 0.000 1.049 242 K CA 1.661 57.903 56.287 -0.076 0.000 0.933 242 K CB -0.284 32.206 32.500 -0.015 0.000 0.717 242 K HN 0.398 nan 8.250 nan 0.000 0.442 243 S N 0.857 116.473 115.700 -0.139 0.000 2.387 243 S HA -0.062 4.400 4.470 -0.015 0.000 0.226 243 S C 1.830 176.464 174.600 0.056 0.000 1.026 243 S CA 0.738 58.917 58.200 -0.034 0.000 0.972 243 S CB -0.098 63.030 63.200 -0.121 0.000 0.814 243 S HN 0.101 nan 8.310 nan 0.000 0.477 244 I N 2.002 122.629 120.570 0.095 0.000 2.315 244 I HA -0.081 4.081 4.170 -0.015 0.000 0.248 244 I C 2.337 178.560 176.117 0.176 0.000 1.117 244 I CA 1.151 62.553 61.300 0.169 0.000 1.404 244 I CB -0.434 37.752 38.000 0.311 0.000 1.071 244 I HN 0.155 nan 8.210 nan 0.000 0.419 245 R N -0.668 119.943 120.500 0.185 0.000 2.057 245 R HA 0.064 4.396 4.340 -0.015 0.000 0.229 245 R C 0.642 177.008 176.300 0.111 0.000 1.136 245 R CA 1.287 57.480 56.100 0.155 0.000 0.952 245 R CB -0.171 30.203 30.300 0.123 0.000 0.848 245 R HN 0.312 nan 8.270 nan 0.000 0.430 246 S N -0.262 115.504 115.700 0.110 0.000 2.584 246 S HA 0.282 4.743 4.470 -0.015 0.000 0.282 246 S C -0.356 174.331 174.600 0.146 0.000 1.138 246 S CA -0.782 57.484 58.200 0.110 0.000 0.987 246 S CB 0.528 63.784 63.200 0.093 0.000 1.137 246 S HN 0.124 nan 8.310 nan 0.000 0.457 250 Y N 1.798 122.153 120.300 0.091 0.000 2.181 250 Y HA 0.030 4.571 4.550 -0.015 0.000 0.288 250 Y C 1.748 177.727 175.900 0.132 0.000 1.146 250 Y CA 2.311 60.470 58.100 0.099 0.000 1.164 250 Y CB -0.257 38.244 38.460 0.069 0.000 0.982 250 Y HN 0.254 nan 8.280 nan 0.000 0.515 251 L N -0.375 120.775 121.223 -0.121 0.000 2.313 251 L HA -0.024 4.307 4.340 -0.015 0.000 0.214 251 L C 2.656 179.528 176.870 0.003 0.000 1.119 251 L CA 0.742 55.482 54.840 -0.167 0.000 0.809 251 L CB -0.752 41.295 42.059 -0.020 0.000 0.933 251 L HN 0.292 nan 8.230 nan 0.000 0.449 252 A N -0.113 122.785 122.820 0.130 0.000 1.969 252 A HA -0.217 4.094 4.320 -0.015 0.000 0.218 252 A C 2.292 180.124 177.584 0.414 0.000 1.169 252 A CA 1.664 53.903 52.037 0.335 0.000 0.635 252 A CB -0.275 18.926 19.000 0.336 0.000 0.810 252 A HN 0.469 nan 8.150 nan 0.000 0.445 253 E N -0.955 119.399 120.200 0.256 0.000 2.140 253 E HA -0.084 4.257 4.350 -0.015 0.000 0.191 253 E C 1.782 178.455 176.600 0.121 0.000 0.973 253 E CA 1.113 57.651 56.400 0.229 0.000 0.829 253 E CB -0.024 29.877 29.700 0.335 0.000 0.781 253 E HN 0.477 nan 8.360 nan 0.000 0.466 254 T N 1.764 116.314 114.554 -0.008 0.000 2.720 254 T HA -0.140 4.201 4.350 -0.015 0.000 0.268 254 T C 1.869 176.584 174.700 0.025 0.000 1.037 254 T CA 1.093 63.168 62.100 -0.041 0.000 1.144 254 T CB -0.148 68.560 68.868 -0.267 0.000 0.864 254 T HN 0.147 nan 8.240 nan 0.000 0.444 255 L N -0.514 120.734 121.223 0.042 0.000 2.017 255 L HA -0.092 4.239 4.340 -0.015 0.000 0.208 255 L C 2.349 179.256 176.870 0.062 0.000 1.073 255 L CA 1.554 56.426 54.840 0.053 0.000 0.745 255 L CB -0.589 41.511 42.059 0.068 0.000 0.894 255 L HN 0.262 nan 8.230 nan 0.000 0.432 256 Y N -0.048 120.215 120.300 -0.062 0.000 2.081 256 Y HA -0.346 4.195 4.550 -0.014 0.000 0.280 256 Y C 2.326 177.963 175.900 -0.438 0.000 1.163 256 Y CA 1.780 59.627 58.100 -0.422 0.000 1.135 256 Y CB -0.486 37.117 38.460 -1.429 0.000 0.970 256 Y HN 0.078 nan 8.280 nan 0.000 0.498 257 Y N -0.385 119.837 120.300 -0.129 0.000 2.616 257 Y HA 0.031 4.572 4.550 -0.015 0.000 0.296 257 Y C 2.345 178.159 175.900 -0.143 0.000 1.154 257 Y CA 0.493 58.500 58.100 -0.155 0.000 1.325 257 Y CB -0.851 37.594 38.460 -0.026 0.000 1.007 257 Y HN 0.283 nan 8.280 nan 0.000 0.542 258 A N -0.781 122.027 122.820 -0.019 0.000 1.975 258 A HA -0.053 4.259 4.320 -0.015 0.000 0.215 258 A C 2.025 179.572 177.584 -0.062 0.000 1.170 258 A CA 1.179 53.205 52.037 -0.018 0.000 0.656 258 A CB -0.316 18.677 19.000 -0.012 0.000 0.821 258 A HN 0.403 nan 8.150 nan 0.000 0.449 259 M N -1.381 118.135 119.600 -0.140 0.000 2.461 259 M HA 0.160 4.631 4.480 -0.015 0.000 0.255 259 M C 0.392 176.558 176.300 -0.224 0.000 1.137 259 M CA 0.176 55.385 55.300 -0.152 0.000 1.086 259 M CB 0.357 32.871 32.600 -0.142 0.000 1.356 259 M HN 0.015 nan 8.290 nan 0.000 0.487 260 K N 1.843 122.024 120.400 -0.366 0.000 2.312 260 K HA 0.486 4.797 4.320 -0.015 0.000 0.287 260 K C 0.041 176.549 176.600 -0.153 0.000 1.062 260 K CA 0.569 56.623 56.287 -0.390 0.000 0.934 260 K CB 0.240 32.294 32.500 -0.743 0.000 1.027 260 K HN 0.295 nan 8.250 nan 0.000 0.478 261 G N 2.006 110.745 108.800 -0.101 0.000 2.278 261 G HA2 0.132 4.084 3.960 -0.015 0.000 0.265 261 G HA3 0.132 4.084 3.960 -0.015 0.000 0.265 261 G C 0.098 174.977 174.900 -0.034 0.000 1.329 261 G CA -0.181 44.893 45.100 -0.044 0.000 1.017 261 G HN 0.571 nan 8.290 nan 0.000 0.472 262 A N -0.797 122.011 122.820 -0.020 0.000 1.935 262 A HA 0.645 4.957 4.320 -0.015 0.000 0.214 262 A C 1.653 179.229 177.584 -0.015 0.000 1.178 262 A CA 2.522 54.550 52.037 -0.015 0.000 0.640 262 A CB -0.642 18.352 19.000 -0.010 0.000 0.825 262 A HN 2.145 nan 8.150 nan 0.000 0.447 263 G N -1.977 106.815 108.800 -0.014 0.000 3.119 263 G HA2 0.532 4.483 3.960 -0.015 0.000 0.206 263 G HA3 0.532 4.483 3.960 -0.015 0.000 0.206 263 G C -0.952 173.942 174.900 -0.010 0.000 1.313 263 G CA 0.086 45.181 45.100 -0.008 0.000 1.010 263 G HN 0.143 nan 8.290 nan 0.000 0.578 264 T N 0.270 114.826 114.554 0.004 0.000 2.971 264 T HA 0.357 4.698 4.350 -0.015 0.000 0.304 264 T C -1.622 173.097 174.700 0.031 0.000 1.038 264 T CA -0.397 61.711 62.100 0.013 0.000 1.007 264 T CB 1.932 70.820 68.868 0.034 0.000 1.055 264 T HN 0.404 nan 8.240 nan 0.000 0.451 265 D N 2.038 122.457 120.400 0.031 0.000 2.522 265 D HA 0.173 4.805 4.640 -0.015 0.000 0.218 265 D C 0.770 177.118 176.300 0.080 0.000 1.149 265 D CA -0.386 53.644 54.000 0.050 0.000 0.981 265 D CB 0.306 41.125 40.800 0.031 0.000 1.041 265 D HN 0.364 nan 8.370 nan 0.000 0.518 266 D N 0.904 121.371 120.400 0.112 0.000 2.219 266 D HA -0.205 4.427 4.640 -0.015 0.000 0.205 266 D C 1.406 177.831 176.300 0.209 0.000 0.970 266 D CA 0.769 54.875 54.000 0.177 0.000 0.851 266 D CB 0.150 41.031 40.800 0.134 0.000 0.943 266 D HN 0.559 nan 8.370 nan 0.000 0.488 267 H N 1.120 120.230 119.070 0.068 0.000 2.357 267 H HA -0.048 4.500 4.556 -0.014 0.000 0.301 267 H C 1.771 177.146 175.328 0.077 0.000 1.082 267 H CA 1.838 57.928 56.048 0.069 0.000 1.342 267 H CB -0.258 29.528 29.762 0.040 0.000 1.389 267 H HN -0.088 nan 8.280 nan 0.000 0.511 268 T N 1.097 115.604 114.554 -0.079 0.000 2.812 268 T HA -0.071 4.270 4.350 -0.015 0.000 0.264 268 T C 2.066 176.751 174.700 -0.024 0.000 1.042 268 T CA 0.928 62.951 62.100 -0.129 0.000 1.140 268 T CB -0.379 68.441 68.868 -0.081 0.000 0.870 268 T HN 0.175 nan 8.240 nan 0.000 0.445 269 L N 1.252 122.491 121.223 0.027 0.000 2.042 269 L HA 0.005 4.336 4.340 -0.015 0.000 0.210 269 L C 2.062 178.965 176.870 0.055 0.000 1.076 269 L CA 1.606 56.464 54.840 0.029 0.000 0.749 269 L CB -0.712 41.378 42.059 0.051 0.000 0.893 269 L HN 0.287 nan 8.230 nan 0.000 0.432 270 I N -0.993 119.655 120.570 0.130 0.000 2.233 270 I HA -0.261 3.900 4.170 -0.015 0.000 0.243 270 I C 2.711 178.933 176.117 0.174 0.000 1.093 270 I CA 1.277 62.675 61.300 0.164 0.000 1.380 270 I CB -0.362 37.786 38.000 0.247 0.000 1.067 270 I HN 0.285 nan 8.210 nan 0.000 0.413 271 R N 0.831 121.442 120.500 0.186 0.000 2.091 271 R HA -0.154 4.177 4.340 -0.015 0.000 0.238 271 R C 2.160 178.574 176.300 0.189 0.000 1.136 271 R CA 1.669 57.909 56.100 0.234 0.000 0.959 271 R CB -0.094 30.216 30.300 0.017 0.000 0.856 271 R HN 0.182 nan 8.270 nan 0.000 0.437 272 V N 0.715 120.678 119.914 0.081 0.000 2.488 272 V HA -0.190 3.921 4.120 -0.015 0.000 0.246 272 V C 2.461 178.589 176.094 0.056 0.000 1.046 272 V CA 1.198 63.533 62.300 0.057 0.000 1.053 272 V CB -0.268 31.559 31.823 0.007 0.000 0.679 272 V HN 0.306 nan 8.190 nan 0.000 0.458 273 M N -0.217 119.404 119.600 0.035 0.000 2.067 273 M HA -0.118 4.353 4.480 -0.015 0.000 0.260 273 M C 2.278 178.587 176.300 0.016 0.000 1.069 273 M CA 1.731 57.034 55.300 0.005 0.000 1.117 273 M CB -1.056 31.526 32.600 -0.029 0.000 1.334 273 M HN 0.260 nan 8.290 nan 0.000 0.407 274 V N 0.643 120.572 119.914 0.025 0.000 2.270 274 V HA -0.231 3.880 4.120 -0.015 0.000 0.245 274 V C 2.621 178.718 176.094 0.004 0.000 1.043 274 V CA 2.067 64.342 62.300 -0.042 0.000 1.014 274 V CB -1.154 30.565 31.823 -0.172 0.000 0.645 274 V HN 0.603 nan 8.190 nan 0.000 0.447 275 S N 0.830 116.633 115.700 0.172 0.000 2.383 275 S HA -0.207 4.254 4.470 -0.015 0.000 0.229 275 S C 1.871 176.558 174.600 0.145 0.000 1.030 275 S CA 1.135 59.493 58.200 0.263 0.000 1.002 275 S CB -0.346 63.077 63.200 0.372 0.000 0.829 275 S HN 0.525 nan 8.310 nan 0.000 0.467 276 R N 1.543 122.106 120.500 0.105 0.000 2.312 276 R HA 0.267 4.599 4.340 -0.015 0.000 0.205 276 R C 2.440 178.780 176.300 0.065 0.000 0.904 276 R CA 0.826 56.976 56.100 0.084 0.000 1.052 276 R CB -1.309 29.039 30.300 0.080 0.000 1.014 276 R HN 0.730 nan 8.270 nan 0.000 0.503 277 S N 1.374 117.101 115.700 0.046 0.000 2.400 277 S HA -0.207 4.254 4.470 -0.015 0.000 0.234 277 S C 1.262 175.885 174.600 0.039 0.000 1.049 277 S CA 1.469 59.689 58.200 0.034 0.000 1.039 277 S CB -0.146 63.057 63.200 0.004 0.000 0.856 277 S HN 0.443 nan 8.310 nan 0.000 0.465 278 E N -0.339 119.882 120.200 0.034 0.000 2.548 278 E HA 0.419 4.760 4.350 -0.015 0.000 0.206 278 E C 0.927 177.550 176.600 0.039 0.000 1.005 278 E CA -0.079 56.338 56.400 0.029 0.000 0.951 278 E CB 0.321 30.028 29.700 0.011 0.000 1.035 278 E HN 0.586 nan 8.360 nan 0.000 0.470 279 I N 0.748 121.352 120.570 0.056 0.000 3.393 279 I HA 0.003 4.165 4.170 -0.015 0.000 0.250 279 I C 0.662 176.824 176.117 0.075 0.000 1.122 279 I CA 0.427 61.764 61.300 0.062 0.000 1.484 279 I CB 0.579 38.622 38.000 0.071 0.000 1.468 279 I HN -0.007 nan 8.210 nan 0.000 0.461 280 D N -0.236 120.220 120.400 0.093 0.000 2.672 280 D HA 0.026 4.657 4.640 -0.015 0.000 0.287 280 D C 1.167 177.548 176.300 0.134 0.000 1.559 280 D CA -0.248 53.823 54.000 0.118 0.000 0.796 280 D CB -0.554 40.311 40.800 0.108 0.000 1.181 280 D HN 0.031 nan 8.370 nan 0.000 0.458 281 L N -0.221 121.076 121.223 0.123 0.000 2.187 281 L HA 0.087 4.418 4.340 -0.015 0.000 0.213 281 L C 1.601 178.543 176.870 0.121 0.000 1.100 281 L CA 1.384 56.284 54.840 0.101 0.000 0.765 281 L CB -0.634 41.470 42.059 0.075 0.000 0.904 281 L HN 0.196 nan 8.230 nan 0.000 0.437 282 F N -0.029 119.938 119.950 0.029 0.000 2.128 282 F HA -0.175 4.344 4.527 -0.014 0.000 0.295 282 F C 2.341 178.166 175.800 0.042 0.000 1.100 282 F CA 1.727 59.745 58.000 0.030 0.000 1.260 282 F CB -0.275 38.740 39.000 0.026 0.000 1.009 282 F HN 0.204 nan 8.300 nan 0.000 0.476 283 N N 0.760 119.611 118.700 0.251 0.000 2.166 283 N HA -0.193 4.538 4.740 -0.015 0.000 0.186 283 N C 2.073 177.629 175.510 0.077 0.000 1.019 283 N CA 1.777 54.922 53.050 0.158 0.000 0.856 283 N CB -0.297 38.289 38.487 0.165 0.000 0.993 283 N HN 0.367 nan 8.380 nan 0.000 0.426 284 I N 1.225 121.843 120.570 0.080 0.000 2.286 284 I HA -0.205 3.956 4.170 -0.015 0.000 0.248 284 I C 2.438 178.600 176.117 0.074 0.000 1.115 284 I CA 0.949 62.301 61.300 0.086 0.000 1.392 284 I CB -0.086 37.959 38.000 0.076 0.000 1.065 284 I HN 0.060 nan 8.210 nan 0.000 0.418 285 R N 0.516 120.999 120.500 -0.029 0.000 2.092 285 R HA -0.105 4.226 4.340 -0.015 0.000 0.231 285 R C 2.238 178.514 176.300 -0.040 0.000 1.119 285 R CA 0.880 56.932 56.100 -0.080 0.000 0.970 285 R CB -0.037 30.126 30.300 -0.227 0.000 0.864 285 R HN 0.161 nan 8.270 nan 0.000 0.440 286 K N 0.630 120.966 120.400 -0.107 0.000 2.148 286 K HA -0.092 4.220 4.320 -0.015 0.000 0.204 286 K C 1.785 178.392 176.600 0.011 0.000 1.050 286 K CA 1.093 57.338 56.287 -0.069 0.000 0.942 286 K CB 0.016 32.470 32.500 -0.077 0.000 0.724 286 K HN 0.207 nan 8.250 nan 0.000 0.446 287 E N -0.099 120.131 120.200 0.050 0.000 2.158 287 E HA -0.078 4.264 4.350 -0.015 0.000 0.191 287 E C 1.891 178.519 176.600 0.046 0.000 0.982 287 E CA 0.385 56.806 56.400 0.035 0.000 0.823 287 E CB -0.241 29.494 29.700 0.059 0.000 0.766 287 E HN 0.210 nan 8.360 nan 0.000 0.468 288 F N 2.106 122.073 119.950 0.029 0.000 2.102 288 F HA -0.206 4.314 4.527 -0.013 0.000 0.298 288 F C 2.629 178.494 175.800 0.108 0.000 1.105 288 F CA 1.618 59.722 58.000 0.174 0.000 1.239 288 F CB 0.065 39.161 39.000 0.160 0.000 0.991 288 F HN -0.083 nan 8.300 nan 0.000 0.474 289 R N 1.477 122.143 120.500 0.277 0.000 2.070 289 R HA -0.202 4.129 4.340 -0.015 0.000 0.233 289 R C 2.138 178.430 176.300 -0.012 0.000 1.137 289 R CA 2.435 58.623 56.100 0.146 0.000 0.945 289 R CB -0.742 29.613 30.300 0.092 0.000 0.845 289 R HN 0.425 nan 8.270 nan 0.000 0.430 290 K N -0.844 119.521 120.400 -0.058 0.000 2.283 290 K HA 0.002 4.313 4.320 -0.015 0.000 0.202 290 K C 1.089 177.548 176.600 -0.235 0.000 1.048 290 K CA 1.738 57.957 56.287 -0.114 0.000 0.948 290 K CB -0.036 32.413 32.500 -0.084 0.000 0.742 290 K HN 0.136 nan 8.250 nan 0.000 0.458 291 N N -0.217 118.231 118.700 -0.420 0.000 2.439 291 N HA 0.074 4.806 4.740 -0.015 0.000 0.176 291 N C 0.305 175.218 175.510 -0.995 0.000 1.029 291 N CA 0.678 53.267 53.050 -0.769 0.000 0.886 291 N CB 0.162 37.970 38.487 -1.132 0.000 1.057 291 N HN 0.188 nan 8.380 nan 0.000 0.437 292 F N 0.136 119.822 119.950 -0.439 0.000 2.639 292 F HA 0.525 5.043 4.527 -0.015 0.000 0.302 292 F C 1.240 176.890 175.800 -0.250 0.000 1.097 292 F CA -0.449 57.238 58.000 -0.522 0.000 1.294 292 F CB -0.271 38.136 39.000 -0.988 0.000 1.027 292 F HN -0.080 nan 8.300 nan 0.000 0.550 293 A N -0.215 122.563 122.820 -0.070 0.000 3.052 293 A HA -0.280 4.031 4.320 -0.015 0.000 0.271 293 A C 0.912 178.533 177.584 0.061 0.000 1.246 293 A CA 1.883 53.915 52.037 -0.007 0.000 0.966 293 A CB -2.050 16.943 19.000 -0.012 0.000 1.024 293 A HN 0.414 nan 8.150 nan 0.000 0.736 294 T N -1.307 113.325 114.554 0.130 0.000 2.838 294 T HA 0.660 5.001 4.350 -0.015 0.000 0.292 294 T C 0.006 174.901 174.700 0.324 0.000 1.113 294 T CA 0.568 62.784 62.100 0.194 0.000 1.008 294 T CB 1.533 70.531 68.868 0.216 0.000 1.259 294 T HN 1.531 nan 8.240 nan 0.000 0.520 295 S N 1.697 117.559 115.700 0.269 0.000 2.654 295 S HA 0.470 4.931 4.470 -0.015 0.000 0.283 295 S C 1.110 175.781 174.600 0.118 0.000 1.180 295 S CA -0.780 57.561 58.200 0.235 0.000 1.021 295 S CB 1.227 64.493 63.200 0.110 0.000 1.018 295 S HN 0.612 nan 8.310 nan 0.000 0.532 296 L N 1.201 122.285 121.223 -0.231 0.000 2.046 296 L HA 0.028 4.360 4.340 -0.015 0.000 0.208 296 L C 2.066 178.795 176.870 -0.236 0.000 1.077 296 L CA 1.804 56.259 54.840 -0.641 0.000 0.747 296 L CB -1.475 40.152 42.059 -0.720 0.000 0.896 296 L HN 0.911 nan 8.230 nan 0.000 0.432 297 Y N 0.498 120.682 120.300 -0.194 0.000 2.040 297 Y HA -0.379 4.162 4.550 -0.015 0.000 0.275 297 Y C 2.922 178.769 175.900 -0.089 0.000 1.171 297 Y CA 2.740 60.766 58.100 -0.124 0.000 1.123 297 Y CB -0.645 37.766 38.460 -0.081 0.000 0.963 297 Y HN 0.473 nan 8.280 nan 0.000 0.493 298 S N -0.570 115.262 115.700 0.220 0.000 2.419 298 S HA -0.239 4.222 4.470 -0.015 0.000 0.233 298 S C 2.039 176.667 174.600 0.047 0.000 1.016 298 S CA 1.492 59.780 58.200 0.147 0.000 0.974 298 S CB -0.554 62.736 63.200 0.149 0.000 0.786 298 S HN 0.581 nan 8.310 nan 0.000 0.492 299 M N 0.527 120.140 119.600 0.022 0.000 2.193 299 M HA 0.188 4.659 4.480 -0.015 0.000 0.265 299 M C 2.059 178.312 176.300 -0.080 0.000 1.071 299 M CA 1.102 56.406 55.300 0.007 0.000 1.140 299 M CB -0.310 32.342 32.600 0.086 0.000 1.369 299 M HN 0.339 nan 8.290 nan 0.000 0.423 300 I N -0.146 120.328 120.570 -0.161 0.000 2.252 300 I HA -0.319 3.842 4.170 -0.015 0.000 0.245 300 I C 2.474 178.468 176.117 -0.205 0.000 1.102 300 I CA 1.172 62.345 61.300 -0.212 0.000 1.385 300 I CB -0.410 37.408 38.000 -0.302 0.000 1.064 300 I HN 0.281 nan 8.210 nan 0.000 0.414 301 K N 0.957 121.224 120.400 -0.222 0.000 2.063 301 K HA -0.170 4.141 4.320 -0.015 0.000 0.208 301 K C 1.988 178.535 176.600 -0.089 0.000 1.048 301 K CA 1.699 57.879 56.287 -0.178 0.000 0.928 301 K CB -0.276 32.140 32.500 -0.140 0.000 0.713 301 K HN 0.420 nan 8.250 nan 0.000 0.442 302 G N -0.342 108.424 108.800 -0.057 0.000 2.623 302 G HA2 -0.158 3.793 3.960 -0.015 0.000 0.214 302 G HA3 -0.158 3.793 3.960 -0.015 0.000 0.214 302 G C 0.893 175.773 174.900 -0.032 0.000 1.138 302 G CA 0.411 45.492 45.100 -0.031 0.000 0.794 302 G HN 0.322 nan 8.290 nan 0.000 0.535 303 D N -0.486 119.886 120.400 -0.047 0.000 2.366 303 D HA 0.115 4.747 4.640 -0.015 0.000 0.205 303 D C 1.354 177.650 176.300 -0.007 0.000 1.022 303 D CA 0.742 54.722 54.000 -0.034 0.000 0.868 303 D CB 0.492 41.262 40.800 -0.050 0.000 0.953 303 D HN 0.360 nan 8.370 nan 0.000 0.514 304 T N -2.609 111.935 114.554 -0.018 0.000 2.907 304 T HA 0.717 5.058 4.350 -0.015 0.000 0.290 304 T C -0.276 174.444 174.700 0.033 0.000 1.066 304 T CA -0.743 61.388 62.100 0.050 0.000 1.012 304 T CB 1.901 70.761 68.868 -0.014 0.000 1.184 304 T HN -0.046 nan 8.240 nan 0.000 0.522 305 S N -0.836 114.927 115.700 0.104 0.000 2.627 305 S HA 0.890 5.351 4.470 -0.015 0.000 0.283 305 S C 0.624 175.260 174.600 0.059 0.000 1.127 305 S CA -0.171 58.057 58.200 0.048 0.000 0.863 305 S CB 1.037 64.254 63.200 0.028 0.000 1.121 305 S HN 2.426 nan 8.310 nan 0.000 0.479 306 G N 1.565 110.360 108.800 -0.008 0.000 2.562 306 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.250 306 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.250 306 G C 0.119 174.957 174.900 -0.102 0.000 1.269 306 G CA 0.463 45.532 45.100 -0.052 0.000 0.919 306 G HN 0.771 nan 8.290 nan 0.000 0.574 307 D N -0.918 119.343 120.400 -0.231 0.000 2.178 307 D HA -0.096 4.535 4.640 -0.015 0.000 0.201 307 D C 1.884 178.031 176.300 -0.256 0.000 0.980 307 D CA 1.975 55.697 54.000 -0.464 0.000 0.842 307 D CB -0.080 40.047 40.800 -1.121 0.000 0.948 307 D HN 0.425 nan 8.370 nan 0.000 0.472 308 Y N 2.258 122.454 120.300 -0.173 0.000 2.114 308 Y HA -0.203 4.338 4.550 -0.015 0.000 0.284 308 Y C 2.221 178.131 175.900 0.016 0.000 1.143 308 Y CA 1.535 59.687 58.100 0.086 0.000 1.135 308 Y CB -0.196 38.307 38.460 0.071 0.000 0.980 308 Y HN -0.249 nan 8.280 nan 0.000 0.499 309 K N 0.759 121.099 120.400 -0.100 0.000 2.057 309 K HA -0.210 4.102 4.320 -0.015 0.000 0.207 309 K C 1.937 178.411 176.600 -0.211 0.000 1.049 309 K CA 1.924 58.070 56.287 -0.235 0.000 0.931 309 K CB -0.145 32.276 32.500 -0.132 0.000 0.714 309 K HN 0.413 nan 8.250 nan 0.000 0.440 310 K N -0.012 120.309 120.400 -0.132 0.000 2.097 310 K HA -0.095 4.216 4.320 -0.015 0.000 0.206 310 K C 2.218 178.777 176.600 -0.067 0.000 1.049 310 K CA 1.232 57.460 56.287 -0.099 0.000 0.933 310 K CB -0.153 32.301 32.500 -0.076 0.000 0.717 310 K HN 0.146 nan 8.250 nan 0.000 0.442 311 A N 1.540 124.351 122.820 -0.016 0.000 1.898 311 A HA -0.122 4.190 4.320 -0.015 0.000 0.216 311 A C 2.077 179.623 177.584 -0.062 0.000 1.181 311 A CA 1.072 53.132 52.037 0.039 0.000 0.620 311 A CB -0.429 18.699 19.000 0.213 0.000 0.819 311 A HN 0.078 nan 8.150 nan 0.000 0.442 312 L N -0.178 120.940 121.223 -0.176 0.000 2.083 312 L HA -0.129 4.203 4.340 -0.015 0.000 0.209 312 L C 2.497 179.243 176.870 -0.207 0.000 1.083 312 L CA 1.497 56.199 54.840 -0.230 0.000 0.752 312 L CB -1.411 40.420 42.059 -0.379 0.000 0.899 312 L HN 0.403 nan 8.230 nan 0.000 0.433 313 L N -1.346 119.726 121.223 -0.251 0.000 2.141 313 L HA -0.207 4.124 4.340 -0.015 0.000 0.209 313 L C 2.489 179.333 176.870 -0.044 0.000 1.094 313 L CA 0.800 55.457 54.840 -0.305 0.000 0.763 313 L CB -0.371 41.402 42.059 -0.475 0.000 0.908 313 L HN 0.235 nan 8.230 nan 0.000 0.437 314 L N -0.737 120.477 121.223 -0.016 0.000 2.156 314 L HA -0.170 4.161 4.340 -0.015 0.000 0.208 314 L C 2.458 179.349 176.870 0.036 0.000 1.095 314 L CA 0.813 55.678 54.840 0.042 0.000 0.770 314 L CB -0.223 41.856 42.059 0.034 0.000 0.914 314 L HN 0.252 nan 8.230 nan 0.000 0.439 315 L N -1.175 120.046 121.223 -0.003 0.000 2.056 315 L HA -0.276 4.055 4.340 -0.015 0.000 0.207 315 L C 2.792 179.671 176.870 0.015 0.000 1.078 315 L CA 1.054 55.892 54.840 -0.004 0.000 0.749 315 L CB -0.367 41.670 42.059 -0.036 0.000 0.901 315 L HN 0.436 nan 8.230 nan 0.000 0.433 316 C N -0.412 118.888 119.300 0.000 0.000 2.425 316 C HA 0.077 4.528 4.460 -0.015 0.000 0.277 316 C C 1.979 177.031 174.990 0.105 0.000 1.280 316 C CA 0.770 59.804 59.018 0.027 0.000 1.744 316 C CB -1.154 26.579 27.740 -0.011 0.000 1.989 316 C HN 0.816 nan 8.230 nan 0.000 0.491 317 G N 0.116 109.004 108.800 0.147 0.000 2.947 317 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.251 317 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.251 317 G C -0.316 174.674 174.900 0.149 0.000 1.481 317 G CA 0.263 45.450 45.100 0.145 0.000 1.006 317 G HN 0.608 nan 8.290 nan 0.000 0.561 318 E N 0.000 120.233 120.200 0.055 0.000 2.725 318 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 318 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 318 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440