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 3a9r_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKDPRYVGNL PKIGIRPTID GRRKGVRESL EETTMNMAKA VAKLLEENVF DATA SEQUENCE YYNGQPVECV IADTCIGGVK EAAEAAEKFA REGVGVSITV TPCWCYGTET DATA SEQUENCE MDMDPHIPKA VWGFNGTERP GAVYLAAVLA GYNQKGLPAF GIYGKDVQDA DATA SEQUENCE GDTNIPEDVK EKLIRFAKAG LAVAMMKGKS YLSIGSVSMG IAGSVVQEDF DATA SEQUENCE FQNYLGMRNE YVDMSEFVRR IELGIYDKEE YERALKWVKE NCKVGPDNNR DATA SEQUENCE DGFKRTEEQK EKDWEISVKM ALIARDLMVG NKKLEEMGYG EEALGRNAIV DATA SEQUENCE AGFQGQRQWT DYFPNGDFME TILNSSFDWN GKRAPYIFAT ENDNLNGISM DATA SEQUENCE LFGYLLTNTA QIFADVRTYW SPEAVKRVTG YTLEGRAANG IIHLINSGAA DATA SEQUENCE ALDGTGEQTK DGKPVIKPYY ELTDEDIKKC LEATQFRPAS TEYFRGGGYS DATA SEQUENCE TDFLTKGGMP VTISRLNIVK GLGPVLQIAE GYTVDLPEEV HDVLDKRTDP DATA SEQUENCE TWPTTWFVPN LTGEGAFKDV YSVMNNWGAN HCSISYGHIG ADLITLASIL DATA SEQUENCE RIPVNMHNVP EEKIFRPDAW SMFGTKDLEG ADYRACKKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.511 177.584 -0.121 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 3 K N 1.522 121.872 120.400 -0.084 0.000 2.326 3 K HA 0.289 4.608 4.320 -0.001 0.000 0.275 3 K C -0.239 176.304 176.600 -0.094 0.000 1.018 3 K CA 0.017 56.263 56.287 -0.069 0.000 0.962 3 K CB 0.686 33.162 32.500 -0.040 0.000 0.953 3 K HN 0.634 nan 8.250 nan 0.000 0.475 4 D N 5.550 125.917 120.400 -0.055 0.000 2.343 4 D HA 0.045 4.685 4.640 -0.001 0.000 0.255 4 D C -1.551 174.740 176.300 -0.016 0.000 1.187 4 D CA -1.765 52.229 54.000 -0.011 0.000 0.875 4 D CB 1.198 42.080 40.800 0.137 0.000 1.136 4 D HN 0.409 nan 8.370 nan 0.000 0.469 5 P HA -0.070 nan 4.420 nan 0.000 0.225 5 P C 0.762 178.014 177.300 -0.080 0.000 1.148 5 P CA 0.810 63.876 63.100 -0.057 0.000 0.779 5 P CB 0.643 32.298 31.700 -0.075 0.000 0.780 6 R N -2.582 117.821 120.500 -0.161 0.000 2.350 6 R HA 0.202 4.541 4.340 -0.001 0.000 0.199 6 R C 0.529 176.482 176.300 -0.579 0.000 0.876 6 R CA 0.162 55.989 56.100 -0.454 0.000 1.062 6 R CB 0.281 30.100 30.300 -0.802 0.000 1.263 6 R HN 0.215 nan 8.270 nan 0.000 0.641 7 Y N 0.102 120.466 120.300 0.106 0.000 2.568 7 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 7 Y C 0.523 176.450 175.900 0.045 0.000 1.163 7 Y CA -1.421 56.719 58.100 0.067 0.000 1.219 7 Y CB 0.814 39.314 38.460 0.066 0.000 1.308 7 Y HN -0.366 nan 8.280 nan 0.000 0.503 8 V N 1.980 122.013 119.914 0.199 0.000 2.673 8 V HA 0.350 4.469 4.120 -0.001 0.000 0.303 8 V C 0.761 176.913 176.094 0.097 0.000 1.046 8 V CA 0.951 63.317 62.300 0.110 0.000 1.126 8 V CB -0.141 31.733 31.823 0.086 0.000 0.934 8 V HN 1.077 nan 8.190 nan 0.000 0.487 9 G N 4.931 113.767 108.800 0.059 0.000 2.660 9 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 9 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 9 G C -0.590 174.324 174.900 0.024 0.000 1.345 9 G CA -0.306 44.818 45.100 0.040 0.000 0.877 9 G HN 0.742 nan 8.290 nan 0.000 0.549 10 N N -0.552 118.150 118.700 0.003 0.000 2.443 10 N HA 0.606 5.346 4.740 -0.001 0.000 0.293 10 N C 0.344 175.812 175.510 -0.070 0.000 1.159 10 N CA -0.674 52.352 53.050 -0.040 0.000 0.904 10 N CB 1.390 39.854 38.487 -0.039 0.000 1.214 10 N HN 0.594 nan 8.380 nan 0.000 0.513 11 L N 1.553 122.657 121.223 -0.198 0.000 2.461 11 L HA 0.209 4.548 4.340 -0.001 0.000 0.272 11 L C -1.874 174.901 176.870 -0.158 0.000 1.197 11 L CA -1.275 53.369 54.840 -0.326 0.000 0.836 11 L CB -0.102 41.322 42.059 -1.058 0.000 1.105 11 L HN 0.243 nan 8.230 nan 0.000 0.477 12 P HA 0.080 nan 4.420 nan 0.000 0.266 12 P C -1.076 176.305 177.300 0.134 0.000 1.195 12 P CA 0.100 63.236 63.100 0.061 0.000 0.768 12 P CB 0.495 32.239 31.700 0.074 0.000 0.838 13 K N 2.333 122.765 120.400 0.053 0.000 2.166 13 K HA 0.571 4.890 4.320 -0.001 0.000 0.245 13 K C -0.201 176.359 176.600 -0.067 0.000 0.967 13 K CA -0.878 55.423 56.287 0.024 0.000 0.863 13 K CB 1.509 33.996 32.500 -0.021 0.000 1.107 13 K HN 0.368 nan 8.250 nan 0.000 0.436 14 I N 1.246 121.752 120.570 -0.107 0.000 2.339 14 I HA 0.234 4.404 4.170 -0.001 0.000 0.290 14 I C 0.407 176.369 176.117 -0.258 0.000 0.994 14 I CA -0.564 60.650 61.300 -0.144 0.000 1.191 14 I CB 1.706 39.644 38.000 -0.103 0.000 1.343 14 I HN 0.626 nan 8.210 nan 0.000 0.458 15 G N 7.340 115.886 108.800 -0.423 0.000 2.332 15 G HA2 0.593 4.552 3.960 -0.001 0.000 0.310 15 G HA3 0.593 4.552 3.960 -0.001 0.000 0.310 15 G C -0.480 174.288 174.900 -0.221 0.000 1.123 15 G CA -0.379 44.201 45.100 -0.866 0.000 0.873 15 G HN 0.359 nan 8.290 nan 0.000 0.460 16 I N 1.783 122.363 120.570 0.017 0.000 2.354 16 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 16 I C 0.115 176.434 176.117 0.336 0.000 0.989 16 I CA -0.849 60.560 61.300 0.183 0.000 1.188 16 I CB 1.631 39.703 38.000 0.119 0.000 1.342 16 I HN 0.438 nan 8.210 nan 0.000 0.457 17 R N 7.247 127.914 120.500 0.278 0.000 2.287 17 R HA 0.347 4.687 4.340 -0.001 0.000 0.316 17 R C -2.483 173.870 176.300 0.089 0.000 1.050 17 R CA -1.513 54.703 56.100 0.193 0.000 0.983 17 R CB 1.179 31.592 30.300 0.189 0.000 1.140 17 R HN 0.359 nan 8.270 nan 0.000 0.528 18 P HA 0.037 nan 4.420 nan 0.000 0.284 18 P C -0.435 176.803 177.300 -0.103 0.000 1.343 18 P CA -0.255 62.827 63.100 -0.030 0.000 0.826 18 P CB 1.229 32.913 31.700 -0.027 0.000 0.956 19 T N 2.434 116.886 114.554 -0.170 0.000 2.928 19 T HA 0.737 5.086 4.350 -0.001 0.000 0.284 19 T C 0.037 174.517 174.700 -0.367 0.000 1.008 19 T CA -0.787 61.135 62.100 -0.297 0.000 1.057 19 T CB 1.469 70.075 68.868 -0.436 0.000 1.018 19 T HN 0.392 nan 8.240 nan 0.000 0.493 20 I N 0.034 120.364 120.570 -0.400 0.000 3.102 20 I HA 0.345 4.514 4.170 -0.001 0.000 0.310 20 I C -1.319 174.519 176.117 -0.466 0.000 1.246 20 I CA -1.027 60.052 61.300 -0.368 0.000 0.979 20 I CB 2.366 40.219 38.000 -0.244 0.000 1.267 20 I HN 0.706 nan 8.210 nan 0.000 0.451 21 D N 2.871 123.045 120.400 -0.376 0.000 2.425 21 D HA 0.131 4.770 4.640 -0.001 0.000 0.247 21 D C 0.876 176.962 176.300 -0.356 0.000 1.147 21 D CA 0.558 54.310 54.000 -0.413 0.000 0.879 21 D CB 1.888 42.622 40.800 -0.109 0.000 1.179 21 D HN 0.744 nan 8.370 nan 0.000 0.456 22 G N 4.017 112.504 108.800 -0.522 0.000 2.598 22 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.215 22 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.215 22 G C 0.889 175.802 174.900 0.022 0.000 1.131 22 G CA -0.097 44.892 45.100 -0.184 0.000 0.785 22 G HN 0.433 nan 8.290 nan 0.000 0.539 23 R N 1.057 121.613 120.500 0.094 0.000 2.421 23 R HA 0.289 4.628 4.340 -0.001 0.000 0.305 23 R C 0.599 176.922 176.300 0.039 0.000 1.039 23 R CA 0.112 56.274 56.100 0.102 0.000 1.003 23 R CB 0.521 30.904 30.300 0.138 0.000 0.959 23 R HN 0.277 nan 8.270 nan 0.000 0.427 24 R N 1.910 122.428 120.500 0.031 0.000 2.603 24 R HA 0.276 4.615 4.340 -0.001 0.000 0.225 24 R C 0.115 176.423 176.300 0.014 0.000 1.300 24 R CA -0.951 55.156 56.100 0.011 0.000 1.075 24 R CB 0.426 30.730 30.300 0.005 0.000 1.663 24 R HN 0.358 nan 8.270 nan 0.000 0.546 25 K N -0.348 120.056 120.400 0.006 0.000 3.129 25 K HA -0.223 4.096 4.320 -0.001 0.000 0.273 25 K C 0.284 176.889 176.600 0.007 0.000 1.123 25 K CA 1.100 57.391 56.287 0.006 0.000 0.800 25 K CB -1.642 30.864 32.500 0.010 0.000 1.238 25 K HN 1.102 nan 8.250 nan 0.000 0.492 26 G N -1.772 107.031 108.800 0.004 0.000 2.911 26 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.103 26 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.103 26 G C 0.696 175.598 174.900 0.002 0.000 2.154 26 G CA -0.142 44.961 45.100 0.005 0.000 1.076 26 G HN -0.011 nan 8.290 nan 0.000 0.296 27 V N 2.174 122.095 119.914 0.011 0.000 2.219 27 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 27 V C 2.759 178.843 176.094 -0.017 0.000 1.053 27 V CA 3.051 65.356 62.300 0.008 0.000 1.009 27 V CB -0.728 31.114 31.823 0.033 0.000 0.636 27 V HN 0.519 nan 8.190 nan 0.000 0.445 28 R N -0.029 120.456 120.500 -0.025 0.000 2.083 28 R HA -0.238 4.101 4.340 -0.001 0.000 0.237 28 R C 2.272 178.543 176.300 -0.049 0.000 1.137 28 R CA 2.167 58.236 56.100 -0.053 0.000 0.951 28 R CB -0.267 29.998 30.300 -0.058 0.000 0.851 28 R HN 0.593 nan 8.270 nan 0.000 0.434 29 E N 0.172 120.351 120.200 -0.034 0.000 2.118 29 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 29 E C 1.873 178.452 176.600 -0.035 0.000 0.992 29 E CA 1.831 58.212 56.400 -0.032 0.000 0.804 29 E CB -0.087 29.600 29.700 -0.021 0.000 0.741 29 E HN 0.483 nan 8.360 nan 0.000 0.458 30 S N -0.534 115.146 115.700 -0.032 0.000 2.561 30 S HA 0.023 4.493 4.470 -0.001 0.000 0.225 30 S C 1.478 176.048 174.600 -0.051 0.000 0.977 30 S CA 0.448 58.627 58.200 -0.035 0.000 0.926 30 S CB 0.035 63.220 63.200 -0.024 0.000 0.769 30 S HN 0.190 nan 8.310 nan 0.000 0.533 31 L N -0.090 121.095 121.223 -0.063 0.000 2.817 31 L HA 0.327 4.666 4.340 -0.001 0.000 0.248 31 L C 2.180 178.992 176.870 -0.097 0.000 1.133 31 L CA -0.057 54.729 54.840 -0.089 0.000 0.935 31 L CB 0.007 42.007 42.059 -0.098 0.000 1.266 31 L HN 0.096 nan 8.230 nan 0.000 0.535 32 E N 1.081 121.233 120.200 -0.079 0.000 2.048 32 E HA -0.324 4.025 4.350 -0.001 0.000 0.202 32 E C 1.728 178.285 176.600 -0.073 0.000 1.021 32 E CA 1.877 58.232 56.400 -0.075 0.000 0.825 32 E CB 0.069 29.734 29.700 -0.057 0.000 0.756 32 E HN 0.521 nan 8.360 nan 0.000 0.454 33 E N -0.037 120.124 120.200 -0.065 0.000 2.051 33 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 33 E C 2.023 178.576 176.600 -0.079 0.000 0.991 33 E CA 1.674 58.038 56.400 -0.060 0.000 0.799 33 E CB 0.063 29.733 29.700 -0.049 0.000 0.748 33 E HN 0.123 nan 8.360 nan 0.000 0.449 34 T N 0.168 114.659 114.554 -0.105 0.000 2.684 34 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 34 T C 1.888 176.485 174.700 -0.172 0.000 1.036 34 T CA 1.875 63.883 62.100 -0.153 0.000 1.148 34 T CB -0.533 68.217 68.868 -0.196 0.000 0.863 34 T HN 0.251 nan 8.240 nan 0.000 0.436 35 T N 1.745 116.204 114.554 -0.157 0.000 2.737 35 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 35 T C 1.972 176.613 174.700 -0.099 0.000 1.038 35 T CA 1.242 63.250 62.100 -0.154 0.000 1.144 35 T CB -0.336 68.441 68.868 -0.151 0.000 0.866 35 T HN 0.150 nan 8.240 nan 0.000 0.434 36 M N 1.873 121.430 119.600 -0.073 0.000 2.229 36 M HA 0.032 4.512 4.480 -0.001 0.000 0.264 36 M C 1.708 177.996 176.300 -0.021 0.000 1.063 36 M CA 1.401 56.679 55.300 -0.037 0.000 1.114 36 M CB -0.870 31.711 32.600 -0.032 0.000 1.387 36 M HN 0.199 nan 8.290 nan 0.000 0.420 37 N N -0.940 117.738 118.700 -0.036 0.000 2.244 37 N HA -0.139 4.600 4.740 -0.001 0.000 0.183 37 N C 1.742 177.258 175.510 0.010 0.000 1.016 37 N CA 1.347 54.387 53.050 -0.017 0.000 0.866 37 N CB -0.140 38.326 38.487 -0.034 0.000 0.980 37 N HN 0.409 nan 8.380 nan 0.000 0.430 38 M N 0.760 120.351 119.600 -0.016 0.000 2.086 38 M HA -0.149 4.331 4.480 -0.001 0.000 0.261 38 M C 2.303 178.683 176.300 0.133 0.000 1.067 38 M CA 1.302 56.628 55.300 0.044 0.000 1.116 38 M CB -0.114 32.422 32.600 -0.106 0.000 1.348 38 M HN 0.220 nan 8.290 nan 0.000 0.407 39 A N 0.207 123.073 122.820 0.076 0.000 1.933 39 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 39 A C 2.014 179.649 177.584 0.084 0.000 1.175 39 A CA 1.808 53.903 52.037 0.097 0.000 0.628 39 A CB -0.527 18.513 19.000 0.067 0.000 0.814 39 A HN 0.471 nan 8.150 nan 0.000 0.444 40 K N -0.402 120.032 120.400 0.058 0.000 2.097 40 K HA 0.022 4.342 4.320 -0.001 0.000 0.205 40 K C 2.257 178.887 176.600 0.049 0.000 1.050 40 K CA 0.943 57.255 56.287 0.041 0.000 0.938 40 K CB -0.269 32.246 32.500 0.025 0.000 0.718 40 K HN 0.439 nan 8.250 nan 0.000 0.442 41 A N 0.966 123.834 122.820 0.080 0.000 1.930 41 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 41 A C 2.321 179.950 177.584 0.074 0.000 1.175 41 A CA 1.242 53.333 52.037 0.089 0.000 0.627 41 A CB -0.507 18.584 19.000 0.152 0.000 0.815 41 A HN 0.058 nan 8.150 nan 0.000 0.443 42 V N -0.209 119.773 119.914 0.114 0.000 2.358 42 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 42 V C 3.046 179.146 176.094 0.010 0.000 1.047 42 V CA 1.770 64.111 62.300 0.068 0.000 1.035 42 V CB -1.178 30.732 31.823 0.144 0.000 0.658 42 V HN 0.602 nan 8.190 nan 0.000 0.452 43 A N -0.054 122.775 122.820 0.016 0.000 1.908 43 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 43 A C 2.344 179.897 177.584 -0.052 0.000 1.181 43 A CA 2.316 54.339 52.037 -0.024 0.000 0.627 43 A CB -0.502 18.491 19.000 -0.011 0.000 0.818 43 A HN 0.532 nan 8.150 nan 0.000 0.445 44 K N -0.695 119.686 120.400 -0.031 0.000 2.002 44 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 44 K C 1.973 178.532 176.600 -0.068 0.000 1.048 44 K CA 1.666 57.927 56.287 -0.043 0.000 0.930 44 K CB -0.354 32.136 32.500 -0.017 0.000 0.714 44 K HN 0.331 nan 8.250 nan 0.000 0.438 45 L N 1.663 122.849 121.223 -0.061 0.000 2.012 45 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 45 L C 2.050 178.844 176.870 -0.127 0.000 1.073 45 L CA 1.611 56.401 54.840 -0.083 0.000 0.748 45 L CB -0.350 41.656 42.059 -0.088 0.000 0.891 45 L HN 0.250 nan 8.230 nan 0.000 0.431 46 L N -0.870 120.270 121.223 -0.139 0.000 2.093 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 2.439 179.121 176.870 -0.314 0.000 1.085 46 L CA 1.369 56.090 54.840 -0.199 0.000 0.755 46 L CB -0.689 41.272 42.059 -0.164 0.000 0.904 46 L HN 0.366 nan 8.230 nan 0.000 0.435 47 E N 0.205 120.241 120.200 -0.274 0.000 2.268 47 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 47 E C 1.624 177.969 176.600 -0.425 0.000 0.995 47 E CA 0.874 57.064 56.400 -0.349 0.000 0.836 47 E CB 0.054 29.630 29.700 -0.206 0.000 0.763 47 E HN 0.582 nan 8.360 nan 0.000 0.491 48 E N -0.017 120.018 120.200 -0.276 0.000 2.447 48 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 48 E C 1.090 177.629 176.600 -0.101 0.000 1.028 48 E CA 0.096 56.413 56.400 -0.139 0.000 0.876 48 E CB 0.350 30.024 29.700 -0.044 0.000 0.885 48 E HN 0.162 nan 8.360 nan 0.000 0.500 49 N N 0.052 118.592 118.700 -0.267 0.000 2.168 49 N HA 0.083 4.822 4.740 -0.001 0.000 0.216 49 N C -0.627 174.772 175.510 -0.185 0.000 1.259 49 N CA 0.253 53.247 53.050 -0.093 0.000 0.902 49 N CB 2.116 40.565 38.487 -0.064 0.000 1.079 49 N HN -0.121 nan 8.380 nan 0.000 0.507 50 V N 2.224 121.800 119.914 -0.564 0.000 2.444 50 V HA 0.516 4.636 4.120 -0.001 0.000 0.294 50 V C -1.056 174.551 176.094 -0.811 0.000 1.022 50 V CA -0.547 61.484 62.300 -0.449 0.000 0.850 50 V CB 1.093 32.710 31.823 -0.343 0.000 0.992 50 V HN -0.077 nan 8.190 nan 0.000 0.426 51 F N 2.516 122.347 119.950 -0.197 0.000 2.563 51 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 51 F C 0.050 175.743 175.800 -0.179 0.000 1.076 51 F CA -1.081 56.769 58.000 -0.250 0.000 0.921 51 F CB 1.282 40.181 39.000 -0.170 0.000 1.209 51 F HN 0.341 nan 8.300 nan 0.000 0.462 52 Y N 0.265 120.614 120.300 0.081 0.000 2.296 52 Y HA -0.033 4.516 4.550 -0.001 0.000 0.343 52 Y C 1.533 177.488 175.900 0.091 0.000 1.292 52 Y CA -0.500 57.626 58.100 0.044 0.000 1.490 52 Y CB 0.312 38.734 38.460 -0.063 0.000 1.359 52 Y HN 0.709 nan 8.280 nan 0.000 0.599 53 Y N 0.137 120.618 120.300 0.302 0.000 2.569 53 Y HA -0.176 4.374 4.550 -0.001 0.000 0.293 53 Y C 1.238 177.392 175.900 0.422 0.000 1.144 53 Y CA 0.863 59.136 58.100 0.288 0.000 1.321 53 Y CB -0.557 38.069 38.460 0.277 0.000 0.982 53 Y HN 0.524 nan 8.280 nan 0.000 0.558 54 N N 0.074 118.700 118.700 -0.123 0.000 2.270 54 N HA 0.196 4.935 4.740 -0.001 0.000 0.198 54 N C 1.419 176.792 175.510 -0.229 0.000 1.117 54 N CA 0.489 53.531 53.050 -0.014 0.000 0.845 54 N CB 0.281 38.618 38.487 -0.250 0.000 0.980 54 N HN 0.563 nan 8.380 nan 0.000 0.486 55 G N -0.261 108.230 108.800 -0.515 0.000 2.217 55 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.246 55 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.246 55 G C -0.200 174.452 174.900 -0.414 0.000 0.990 55 G CA -0.004 44.354 45.100 -1.237 0.000 0.627 55 G HN 0.477 nan 8.290 nan 0.000 0.522 56 Q N 2.062 121.790 119.800 -0.119 0.000 2.337 56 Q HA 0.319 4.659 4.340 -0.001 0.000 0.270 56 Q C -2.033 174.016 176.000 0.081 0.000 1.002 56 Q CA -1.161 54.670 55.803 0.048 0.000 0.888 56 Q CB 1.058 29.881 28.738 0.141 0.000 1.222 56 Q HN 0.332 nan 8.270 nan 0.000 0.400 57 P HA -0.069 nan 4.420 nan 0.000 0.271 57 P C -0.163 176.815 177.300 -0.536 0.000 1.216 57 P CA -0.001 62.892 63.100 -0.345 0.000 0.776 57 P CB 0.734 32.267 31.700 -0.278 0.000 0.881 58 V N 3.112 122.513 119.914 -0.855 0.000 2.901 58 V HA -0.055 4.064 4.120 -0.001 0.000 0.307 58 V C 0.503 176.344 176.094 -0.422 0.000 1.084 58 V CA 0.476 62.164 62.300 -1.019 0.000 1.184 58 V CB -0.200 31.178 31.823 -0.741 0.000 0.941 58 V HN 0.523 nan 8.190 nan 0.000 0.493 59 E N 4.644 124.754 120.200 -0.149 0.000 2.179 59 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 59 E C -1.016 175.551 176.600 -0.055 0.000 0.945 59 E CA -0.600 55.781 56.400 -0.031 0.000 0.792 59 E CB 1.569 31.322 29.700 0.088 0.000 1.125 59 E HN 0.736 nan 8.360 nan 0.000 0.397 60 C N 2.143 121.400 119.300 -0.071 0.000 2.454 60 C HA 0.605 5.065 4.460 -0.001 0.000 0.336 60 C C -0.225 174.722 174.990 -0.071 0.000 1.189 60 C CA -0.727 58.239 59.018 -0.085 0.000 1.877 60 C CB 1.012 28.706 27.740 -0.077 0.000 2.348 60 C HN 0.455 nan 8.230 nan 0.000 0.508 61 V N 3.432 123.271 119.914 -0.125 0.000 2.444 61 V HA 0.486 4.606 4.120 -0.001 0.000 0.294 61 V C -0.251 175.838 176.094 -0.009 0.000 1.022 61 V CA -0.189 62.063 62.300 -0.080 0.000 0.850 61 V CB 1.336 33.065 31.823 -0.157 0.000 0.992 61 V HN 0.701 nan 8.190 nan 0.000 0.426 62 I N 3.419 124.057 120.570 0.113 0.000 2.437 62 I HA 0.632 4.802 4.170 -0.001 0.000 0.298 62 I C 0.889 177.168 176.117 0.271 0.000 0.984 62 I CA -0.649 60.764 61.300 0.188 0.000 1.214 62 I CB 1.820 39.881 38.000 0.101 0.000 1.365 62 I HN 0.712 nan 8.210 nan 0.000 0.469 63 A N 4.028 127.022 122.820 0.289 0.000 2.507 63 A HA -0.002 4.318 4.320 -0.001 0.000 0.235 63 A C 0.842 178.461 177.584 0.058 0.000 1.070 63 A CA -0.021 52.083 52.037 0.111 0.000 0.768 63 A CB 0.045 19.030 19.000 -0.025 0.000 1.011 63 A HN 0.814 nan 8.150 nan 0.000 0.502 64 D N -0.369 120.042 120.400 0.017 0.000 2.264 64 D HA 0.003 4.642 4.640 -0.001 0.000 0.208 64 D C 0.984 177.278 176.300 -0.009 0.000 0.966 64 D CA 1.956 55.962 54.000 0.010 0.000 0.864 64 D CB -0.010 40.791 40.800 0.002 0.000 0.933 64 D HN 0.802 nan 8.370 nan 0.000 0.499 65 T N -3.077 111.460 114.554 -0.028 0.000 2.843 65 T HA 0.404 4.754 4.350 -0.001 0.000 0.302 65 T C -0.050 174.618 174.700 -0.054 0.000 1.232 65 T CA -0.920 61.156 62.100 -0.040 0.000 1.009 65 T CB 1.427 70.266 68.868 -0.047 0.000 1.254 65 T HN -0.085 nan 8.240 nan 0.000 0.504 66 C N 1.002 120.262 119.300 -0.067 0.000 2.700 66 C HA 0.475 4.935 4.460 -0.001 0.000 0.397 66 C C 0.644 175.567 174.990 -0.111 0.000 1.301 66 C CA -0.544 58.419 59.018 -0.091 0.000 2.219 66 C CB -0.978 26.697 27.740 -0.109 0.000 2.699 66 C HN 0.719 nan 8.230 nan 0.000 0.669 67 I N 2.313 122.800 120.570 -0.138 0.000 2.330 67 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 67 I C 1.105 177.093 176.117 -0.216 0.000 1.025 67 I CA 0.446 61.655 61.300 -0.151 0.000 1.197 67 I CB 0.818 38.740 38.000 -0.131 0.000 1.358 67 I HN 0.927 nan 8.210 nan 0.000 0.467 68 G N 3.944 112.622 108.800 -0.205 0.000 3.192 68 G HA2 0.558 4.518 3.960 -0.001 0.000 0.239 68 G HA3 0.558 4.518 3.960 -0.001 0.000 0.239 68 G C 0.352 175.116 174.900 -0.226 0.000 1.084 68 G CA 0.155 45.079 45.100 -0.294 0.000 0.784 68 G HN 0.735 nan 8.290 nan 0.000 0.540 69 G N -1.314 107.415 108.800 -0.119 0.000 2.548 69 G HA2 0.357 4.317 3.960 -0.001 0.000 0.301 69 G HA3 0.357 4.317 3.960 -0.001 0.000 0.301 69 G C 0.219 175.100 174.900 -0.033 0.000 1.349 69 G CA 0.361 45.443 45.100 -0.031 0.000 0.792 69 G HN 0.244 nan 8.290 nan 0.000 0.481 70 V N 0.074 119.984 119.914 -0.007 0.000 2.407 70 V HA -0.066 4.054 4.120 -0.001 0.000 0.248 70 V C 2.835 178.913 176.094 -0.027 0.000 1.055 70 V CA 3.115 65.405 62.300 -0.016 0.000 1.049 70 V CB -0.316 31.504 31.823 -0.005 0.000 0.662 70 V HN 0.722 nan 8.190 nan 0.000 0.455 71 K N 0.814 121.199 120.400 -0.024 0.000 2.009 71 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 71 K C 1.964 178.537 176.600 -0.046 0.000 1.049 71 K CA 2.440 58.710 56.287 -0.029 0.000 0.929 71 K CB -0.491 31.996 32.500 -0.022 0.000 0.714 71 K HN 0.656 nan 8.250 nan 0.000 0.440 72 E N -0.551 119.615 120.200 -0.056 0.000 2.150 72 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 72 E C 1.920 178.461 176.600 -0.098 0.000 0.985 72 E CA 0.919 57.273 56.400 -0.077 0.000 0.814 72 E CB -0.164 29.486 29.700 -0.083 0.000 0.752 72 E HN 0.443 nan 8.360 nan 0.000 0.466 73 A N 1.475 124.244 122.820 -0.086 0.000 1.933 73 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 73 A C 2.382 179.906 177.584 -0.100 0.000 1.175 73 A CA 1.594 53.576 52.037 -0.092 0.000 0.628 73 A CB -0.581 18.385 19.000 -0.057 0.000 0.814 73 A HN 0.291 nan 8.150 nan 0.000 0.444 74 A N -0.471 122.306 122.820 -0.071 0.000 1.930 74 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 74 A C 1.941 179.476 177.584 -0.081 0.000 1.175 74 A CA 1.533 53.534 52.037 -0.060 0.000 0.627 74 A CB -0.369 18.610 19.000 -0.035 0.000 0.815 74 A HN 0.466 nan 8.150 nan 0.000 0.443 75 E N 0.062 120.207 120.200 -0.090 0.000 2.077 75 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 75 E C 2.358 178.858 176.600 -0.167 0.000 0.989 75 E CA 1.195 57.538 56.400 -0.095 0.000 0.800 75 E CB -0.533 29.119 29.700 -0.079 0.000 0.746 75 E HN 0.576 nan 8.360 nan 0.000 0.452 76 A N 1.640 124.302 122.820 -0.262 0.000 1.902 76 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 76 A C 2.454 179.650 177.584 -0.645 0.000 1.181 76 A CA 2.058 53.758 52.037 -0.560 0.000 0.623 76 A CB -0.608 18.034 19.000 -0.597 0.000 0.818 76 A HN 0.269 nan 8.150 nan 0.000 0.443 77 A N -0.204 122.421 122.820 -0.324 0.000 1.908 77 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 77 A C 1.986 179.546 177.584 -0.039 0.000 1.181 77 A CA 2.268 54.223 52.037 -0.137 0.000 0.627 77 A CB -0.487 18.485 19.000 -0.047 0.000 0.818 77 A HN 0.582 nan 8.150 nan 0.000 0.445 78 E N 0.329 120.497 120.200 -0.053 0.000 2.047 78 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 78 E C 2.012 178.636 176.600 0.039 0.000 0.987 78 E CA 1.934 58.335 56.400 0.002 0.000 0.799 78 E CB -0.287 29.406 29.700 -0.012 0.000 0.752 78 E HN 0.586 nan 8.360 nan 0.000 0.449 79 K N -0.526 119.883 120.400 0.014 0.000 2.026 79 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 79 K C 2.220 178.987 176.600 0.279 0.000 1.048 79 K CA 1.638 57.990 56.287 0.109 0.000 0.929 79 K CB -0.444 32.111 32.500 0.091 0.000 0.713 79 K HN 0.245 nan 8.250 nan 0.000 0.439 80 F N 0.694 120.664 119.950 0.033 0.000 2.126 80 F HA -0.233 4.293 4.527 -0.001 0.000 0.299 80 F C 2.576 178.401 175.800 0.041 0.000 1.096 80 F CA 0.305 58.329 58.000 0.040 0.000 1.255 80 F CB -0.236 38.793 39.000 0.048 0.000 0.997 80 F HN 0.238 nan 8.300 nan 0.000 0.479 81 A N 1.285 124.249 122.820 0.240 0.000 1.902 81 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 81 A C 2.125 179.774 177.584 0.108 0.000 1.181 81 A CA 1.849 53.974 52.037 0.146 0.000 0.623 81 A CB -0.744 18.322 19.000 0.110 0.000 0.818 81 A HN 0.504 nan 8.150 nan 0.000 0.443 82 R N -1.123 119.439 120.500 0.104 0.000 2.200 82 R HA 0.090 4.430 4.340 -0.001 0.000 0.208 82 R C 1.006 177.350 176.300 0.073 0.000 1.033 82 R CA 1.070 57.215 56.100 0.076 0.000 1.000 82 R CB -0.191 30.148 30.300 0.064 0.000 0.906 82 R HN 0.345 nan 8.270 nan 0.000 0.462 83 E N 0.921 121.179 120.200 0.096 0.000 2.435 83 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 83 E C 0.674 177.298 176.600 0.041 0.000 1.029 83 E CA 0.824 57.267 56.400 0.070 0.000 0.865 83 E CB 0.483 30.237 29.700 0.089 0.000 0.833 83 E HN 0.647 nan 8.360 nan 0.000 0.510 84 G N 1.552 110.382 108.800 0.050 0.000 2.248 84 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.252 84 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.252 84 G C 0.188 175.094 174.900 0.010 0.000 1.085 84 G CA 0.224 45.343 45.100 0.032 0.000 0.845 84 G HN 0.125 nan 8.290 nan 0.000 0.494 85 V N -0.146 119.768 119.914 0.000 0.000 2.583 85 V HA 0.598 4.718 4.120 -0.001 0.000 0.287 85 V C 1.485 177.577 176.094 -0.005 0.000 1.051 85 V CA 1.219 63.477 62.300 -0.071 0.000 1.010 85 V CB 1.584 33.268 31.823 -0.232 0.000 0.988 85 V HN 0.804 nan 8.190 nan 0.000 0.478 86 G N 3.552 112.343 108.800 -0.015 0.000 3.274 86 G HA2 0.424 4.383 3.960 -0.001 0.000 0.250 86 G HA3 0.424 4.383 3.960 -0.001 0.000 0.250 86 G C -0.250 174.652 174.900 0.003 0.000 1.024 86 G CA 0.133 45.241 45.100 0.013 0.000 0.840 86 G HN 0.513 nan 8.290 nan 0.000 0.522 87 V N 0.814 120.718 119.914 -0.017 0.000 2.932 87 V HA 0.689 4.809 4.120 -0.001 0.000 0.307 87 V C -0.750 175.374 176.094 0.051 0.000 1.147 87 V CA -0.791 61.511 62.300 0.002 0.000 0.951 87 V CB 1.991 33.751 31.823 -0.104 0.000 1.031 87 V HN 0.339 nan 8.190 nan 0.000 0.426 88 S N 4.486 120.295 115.700 0.181 0.000 2.536 88 S HA 0.878 5.347 4.470 -0.001 0.000 0.287 88 S C -1.194 173.547 174.600 0.234 0.000 1.101 88 S CA -0.642 57.671 58.200 0.188 0.000 0.950 88 S CB 1.837 65.187 63.200 0.249 0.000 1.056 88 S HN 0.578 nan 8.310 nan 0.000 0.481 89 I N 2.469 123.155 120.570 0.194 0.000 2.478 89 I HA 0.325 4.495 4.170 -0.001 0.000 0.287 89 I C -0.414 175.810 176.117 0.178 0.000 1.042 89 I CA -0.458 60.934 61.300 0.152 0.000 1.067 89 I CB 2.497 40.597 38.000 0.166 0.000 1.233 89 I HN 0.627 nan 8.210 nan 0.000 0.431 90 T N 5.834 120.489 114.554 0.169 0.000 2.875 90 T HA 0.581 4.930 4.350 -0.001 0.000 0.284 90 T C -0.295 174.527 174.700 0.204 0.000 0.995 90 T CA -0.501 61.714 62.100 0.192 0.000 1.060 90 T CB 1.681 70.690 68.868 0.234 0.000 0.967 90 T HN 0.440 nan 8.240 nan 0.000 0.476 91 V N 0.256 120.255 119.914 0.141 0.000 2.841 91 V HA 0.994 5.114 4.120 -0.001 0.000 0.310 91 V C -0.543 175.509 176.094 -0.070 0.000 1.090 91 V CA -0.529 61.820 62.300 0.082 0.000 0.930 91 V CB 1.966 33.870 31.823 0.135 0.000 1.014 91 V HN 0.911 nan 8.190 nan 0.000 0.425 92 T N 3.902 118.353 114.554 -0.172 0.000 2.977 92 T HA 0.632 4.982 4.350 -0.001 0.000 0.345 92 T C -2.934 171.646 174.700 -0.200 0.000 1.562 92 T CA -0.108 61.864 62.100 -0.214 0.000 1.090 92 T CB 2.614 71.314 68.868 -0.280 0.000 1.383 92 T HN 0.705 nan 8.240 nan 0.000 0.484 93 P HA 0.329 nan 4.420 nan 0.000 0.291 93 P C 0.241 177.536 177.300 -0.009 0.000 1.388 93 P CA 0.037 63.070 63.100 -0.111 0.000 1.061 93 P CB -0.311 31.164 31.700 -0.376 0.000 1.534 94 C N -3.558 115.714 119.300 -0.046 0.000 3.307 94 C HA 0.635 5.095 4.460 -0.001 0.000 0.350 94 C C -0.306 174.721 174.990 0.062 0.000 1.549 94 C CA -1.305 57.726 59.018 0.022 0.000 1.396 94 C CB 0.823 28.544 27.740 -0.032 0.000 1.970 94 C HN 0.294 nan 8.230 nan 0.000 0.441 95 W N 1.133 122.411 121.300 -0.037 0.000 2.238 95 W HA 0.560 5.219 4.660 -0.001 0.000 0.321 95 W C -1.055 175.383 176.519 -0.134 0.000 1.293 95 W CA 0.031 57.385 57.345 0.015 0.000 1.204 95 W CB 1.178 30.686 29.460 0.080 0.000 1.167 95 W HN 0.891 nan 8.180 nan 0.000 0.553 96 C N 5.112 123.696 119.300 -1.194 0.000 3.080 96 C HA 0.303 4.763 4.460 -0.001 0.000 0.307 96 C C -0.412 173.883 174.990 -1.158 0.000 1.311 96 C CA -0.729 57.553 59.018 -1.228 0.000 1.533 96 C CB 1.233 28.160 27.740 -1.355 0.000 1.970 96 C HN 0.541 nan 8.230 nan 0.000 0.467 97 Y N 2.256 122.191 120.300 -0.609 0.000 2.851 97 Y HA 0.324 4.874 4.550 -0.001 0.000 0.369 97 Y C 1.571 177.367 175.900 -0.173 0.000 1.226 97 Y CA 0.184 58.078 58.100 -0.343 0.000 1.949 97 Y CB -1.267 37.110 38.460 -0.137 0.000 2.059 97 Y HN 1.078 nan 8.280 nan 0.000 0.420 98 G N 1.744 110.524 108.800 -0.034 0.000 2.990 98 G HA2 -0.523 3.437 3.960 -0.001 0.000 0.359 98 G HA3 -0.523 3.437 3.960 -0.001 0.000 0.359 98 G C 1.752 176.625 174.900 -0.044 0.000 0.951 98 G CA 2.591 47.674 45.100 -0.029 0.000 0.794 98 G HN 0.559 nan 8.290 nan 0.000 0.982 99 T N -1.359 113.159 114.554 -0.060 0.000 2.849 99 T HA -0.056 4.294 4.350 -0.001 0.000 0.270 99 T C 1.972 176.647 174.700 -0.041 0.000 1.066 99 T CA 2.159 64.209 62.100 -0.083 0.000 1.130 99 T CB -0.344 68.487 68.868 -0.062 0.000 0.864 99 T HN 0.702 nan 8.240 nan 0.000 0.481 100 E N 1.057 121.261 120.200 0.007 0.000 2.204 100 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 100 E C 2.147 178.743 176.600 -0.007 0.000 0.989 100 E CA 1.494 57.906 56.400 0.020 0.000 0.824 100 E CB -0.115 29.637 29.700 0.087 0.000 0.756 100 E HN 0.860 nan 8.360 nan 0.000 0.477 101 T N -2.322 112.225 114.554 -0.013 0.000 3.054 101 T HA 0.253 4.602 4.350 -0.001 0.000 0.255 101 T C 0.708 175.424 174.700 0.026 0.000 1.035 101 T CA -0.328 61.759 62.100 -0.021 0.000 0.941 101 T CB 0.057 68.886 68.868 -0.066 0.000 1.026 101 T HN -0.132 nan 8.240 nan 0.000 0.533 102 M N 2.580 122.172 119.600 -0.013 0.000 2.245 102 M HA 0.223 4.703 4.480 -0.001 0.000 0.330 102 M C 0.090 176.441 176.300 0.086 0.000 1.098 102 M CA -0.156 55.132 55.300 -0.020 0.000 1.172 102 M CB 0.353 32.797 32.600 -0.260 0.000 1.467 102 M HN 0.057 nan 8.290 nan 0.000 0.454 103 D N 2.779 123.329 120.400 0.249 0.000 2.347 103 D HA 0.152 4.792 4.640 -0.001 0.000 0.235 103 D C 0.085 176.519 176.300 0.224 0.000 1.149 103 D CA -0.148 53.983 54.000 0.217 0.000 0.850 103 D CB 0.853 41.807 40.800 0.257 0.000 1.061 103 D HN 0.453 nan 8.370 nan 0.000 0.487 104 M N 1.775 121.446 119.600 0.119 0.000 2.494 104 M HA 0.047 4.527 4.480 -0.001 0.000 0.232 104 M C 0.239 176.575 176.300 0.061 0.000 1.137 104 M CA -0.111 55.241 55.300 0.087 0.000 1.012 104 M CB -0.578 32.045 32.600 0.038 0.000 1.567 104 M HN 0.298 nan 8.290 nan 0.000 0.486 105 D N 3.249 123.696 120.400 0.078 0.000 2.358 105 D HA 0.093 4.732 4.640 -0.001 0.000 0.258 105 D C -1.570 174.708 176.300 -0.037 0.000 1.223 105 D CA -1.549 52.475 54.000 0.040 0.000 0.886 105 D CB 1.528 42.392 40.800 0.105 0.000 1.120 105 D HN 0.114 nan 8.370 nan 0.000 0.482 106 P HA -0.023 nan 4.420 nan 0.000 0.245 106 P C -0.002 177.094 177.300 -0.340 0.000 1.206 106 P CA 0.545 63.463 63.100 -0.303 0.000 0.781 106 P CB 0.080 31.540 31.700 -0.401 0.000 0.994 107 H N 0.489 119.595 119.070 0.060 0.000 2.537 107 H HA 0.347 4.902 4.556 -0.001 0.000 0.295 107 H C 0.770 176.128 175.328 0.050 0.000 1.054 107 H CA -0.401 55.674 56.048 0.045 0.000 1.156 107 H CB -0.465 29.319 29.762 0.036 0.000 1.468 107 H HN 0.227 nan 8.280 nan 0.000 0.551 108 I N -3.635 117.003 120.570 0.113 0.000 2.692 108 I HA 0.528 4.698 4.170 -0.001 0.000 0.293 108 I C -3.170 173.013 176.117 0.111 0.000 1.200 108 I CA -2.993 58.370 61.300 0.106 0.000 1.036 108 I CB 2.930 41.000 38.000 0.116 0.000 1.258 108 I HN -0.281 nan 8.210 nan 0.000 0.421 109 P HA 0.187 nan 4.420 nan 0.000 0.266 109 P C -1.492 176.027 177.300 0.365 0.000 1.195 109 P CA -0.029 63.193 63.100 0.203 0.000 0.768 109 P CB 0.430 32.141 31.700 0.019 0.000 0.838 110 K N 1.149 121.786 120.400 0.396 0.000 2.498 110 K HA 0.898 5.217 4.320 -0.001 0.000 0.254 110 K C -1.590 174.891 176.600 -0.198 0.000 0.933 110 K CA -1.143 55.253 56.287 0.181 0.000 0.806 110 K CB 2.474 34.959 32.500 -0.025 0.000 1.301 110 K HN 0.315 nan 8.250 nan 0.000 0.432 111 A N 1.643 124.158 122.820 -0.508 0.000 2.469 111 A HA 0.771 5.090 4.320 -0.001 0.000 0.299 111 A C -1.321 176.141 177.584 -0.204 0.000 1.098 111 A CA -0.846 50.807 52.037 -0.639 0.000 0.737 111 A CB 2.001 20.157 19.000 -1.407 0.000 1.312 111 A HN 0.402 nan 8.150 nan 0.000 0.414 112 V N 0.424 120.308 119.914 -0.050 0.000 2.623 112 V HA 0.466 4.585 4.120 -0.001 0.000 0.304 112 V C -1.490 174.761 176.094 0.262 0.000 1.054 112 V CA -0.276 62.100 62.300 0.128 0.000 0.882 112 V CB 1.677 33.581 31.823 0.135 0.000 1.002 112 V HN 0.910 nan 8.190 nan 0.000 0.424 113 W N 4.477 125.840 121.300 0.104 0.000 2.318 113 W HA 0.775 5.434 4.660 -0.001 0.000 0.315 113 W C 0.261 176.898 176.519 0.198 0.000 1.033 113 W CA -1.373 56.053 57.345 0.135 0.000 1.275 113 W CB 1.490 31.015 29.460 0.108 0.000 1.250 113 W HN 0.715 nan 8.180 nan 0.000 0.421 114 G N 5.663 114.582 108.800 0.198 0.000 2.347 114 G HA2 0.344 4.304 3.960 -0.001 0.000 0.314 114 G HA3 0.344 4.304 3.960 -0.001 0.000 0.314 114 G C -1.321 173.554 174.900 -0.042 0.000 1.126 114 G CA -0.762 44.376 45.100 0.063 0.000 0.929 114 G HN 0.519 nan 8.290 nan 0.000 0.441 115 F N 3.306 122.998 119.950 -0.430 0.000 2.608 115 F HA 0.114 4.640 4.527 -0.001 0.000 0.380 115 F C 0.859 176.681 175.800 0.037 0.000 1.083 115 F CA -0.488 57.318 58.000 -0.324 0.000 1.266 115 F CB 0.903 39.686 39.000 -0.362 0.000 1.076 115 F HN 0.425 nan 8.300 nan 0.000 0.574 116 N N 4.705 123.125 118.700 -0.467 0.000 3.124 116 N HA 0.226 4.965 4.740 -0.001 0.000 0.284 116 N C -0.344 174.925 175.510 -0.401 0.000 1.209 116 N CA 0.097 53.010 53.050 -0.228 0.000 1.149 116 N CB -0.121 38.168 38.487 -0.330 0.000 1.434 116 N HN 0.774 nan 8.380 nan 0.000 0.529 117 G N -0.555 108.209 108.800 -0.060 0.000 2.473 117 G HA2 0.340 4.300 3.960 -0.001 0.000 0.321 117 G HA3 0.340 4.300 3.960 -0.001 0.000 0.321 117 G C 0.857 175.856 174.900 0.164 0.000 1.200 117 G CA -0.427 44.779 45.100 0.177 0.000 0.963 117 G HN 0.326 nan 8.290 nan 0.000 0.483 118 T N -1.921 112.715 114.554 0.136 0.000 3.039 118 T HA 0.046 4.395 4.350 -0.001 0.000 0.250 118 T C 1.678 176.435 174.700 0.095 0.000 1.052 118 T CA 0.948 63.108 62.100 0.100 0.000 1.125 118 T CB -0.024 68.887 68.868 0.071 0.000 0.908 118 T HN 0.358 nan 8.240 nan 0.000 0.473 119 E N 1.329 121.589 120.200 0.100 0.000 2.097 119 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 119 E C 0.705 177.349 176.600 0.073 0.000 1.000 119 E CA 1.138 57.583 56.400 0.074 0.000 0.804 119 E CB 0.014 29.752 29.700 0.064 0.000 0.740 119 E HN 0.362 nan 8.360 nan 0.000 0.454 120 R N -0.642 119.916 120.500 0.097 0.000 2.750 120 R HA 0.310 4.650 4.340 -0.001 0.000 0.281 120 R C -2.527 173.857 176.300 0.140 0.000 0.972 120 R CA -2.554 53.608 56.100 0.104 0.000 0.912 120 R CB 0.517 30.867 30.300 0.082 0.000 1.187 120 R HN -0.153 nan 8.270 nan 0.000 0.464 121 P HA 0.085 nan 4.420 nan 0.000 0.231 121 P C 0.837 178.300 177.300 0.272 0.000 1.756 121 P CA 0.240 63.457 63.100 0.195 0.000 0.990 121 P CB -0.201 31.603 31.700 0.173 0.000 1.973 122 G N 1.344 110.275 108.800 0.218 0.000 2.402 122 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 122 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 122 G C 1.417 176.448 174.900 0.217 0.000 1.162 122 G CA 0.667 45.896 45.100 0.216 0.000 0.777 122 G HN 0.401 nan 8.290 nan 0.000 0.539 123 A N -0.047 122.860 122.820 0.145 0.000 2.066 123 A HA 0.264 4.583 4.320 -0.001 0.000 0.218 123 A C 2.467 180.051 177.584 -0.001 0.000 1.157 123 A CA 1.282 53.299 52.037 -0.035 0.000 0.670 123 A CB -0.212 18.636 19.000 -0.254 0.000 0.804 123 A HN 0.219 nan 8.150 nan 0.000 0.453 124 V N -1.430 118.563 119.914 0.133 0.000 2.453 124 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 124 V C 2.279 178.607 176.094 0.389 0.000 1.048 124 V CA 1.891 64.306 62.300 0.192 0.000 1.049 124 V CB -0.905 31.018 31.823 0.166 0.000 0.672 124 V HN 0.748 nan 8.190 nan 0.000 0.457 125 Y N 0.724 121.238 120.300 0.358 0.000 2.163 125 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 125 Y C 2.206 178.167 175.900 0.102 0.000 1.136 125 Y CA 1.751 59.974 58.100 0.205 0.000 1.147 125 Y CB -0.381 38.073 38.460 -0.009 0.000 0.987 125 Y HN 0.209 nan 8.280 nan 0.000 0.509 126 L N 1.164 122.397 121.223 0.017 0.000 1.997 126 L HA -0.214 4.126 4.340 -0.001 0.000 0.216 126 L C 2.430 179.230 176.870 -0.116 0.000 1.074 126 L CA 2.580 57.376 54.840 -0.073 0.000 0.763 126 L CB -1.517 40.566 42.059 0.041 0.000 0.890 126 L HN 0.301 nan 8.230 nan 0.000 0.434 127 A N -0.820 121.963 122.820 -0.061 0.000 1.930 127 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 127 A C 2.427 179.992 177.584 -0.032 0.000 1.175 127 A CA 1.788 53.800 52.037 -0.041 0.000 0.627 127 A CB -1.164 17.813 19.000 -0.037 0.000 0.815 127 A HN 0.633 nan 8.150 nan 0.000 0.443 128 A N -0.855 121.964 122.820 -0.001 0.000 1.902 128 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 128 A C 2.303 179.816 177.584 -0.119 0.000 1.181 128 A CA 1.749 53.808 52.037 0.035 0.000 0.623 128 A CB -0.996 18.190 19.000 0.310 0.000 0.818 128 A HN 0.674 nan 8.150 nan 0.000 0.443 129 V N -0.133 119.568 119.914 -0.355 0.000 2.548 129 V HA -0.114 4.005 4.120 -0.001 0.000 0.249 129 V C 2.325 178.333 176.094 -0.144 0.000 1.055 129 V CA 1.611 63.668 62.300 -0.404 0.000 1.065 129 V CB -0.360 31.010 31.823 -0.755 0.000 0.681 129 V HN 0.574 nan 8.190 nan 0.000 0.462 130 L N -0.016 121.196 121.223 -0.019 0.000 2.141 130 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 130 L C 2.718 179.633 176.870 0.075 0.000 1.094 130 L CA 1.432 56.352 54.840 0.133 0.000 0.763 130 L CB -0.743 41.355 42.059 0.064 0.000 0.908 130 L HN 0.419 nan 8.230 nan 0.000 0.437 131 A N 0.235 123.057 122.820 0.003 0.000 1.933 131 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 131 A C 2.382 179.953 177.584 -0.022 0.000 1.175 131 A CA 1.670 53.704 52.037 -0.004 0.000 0.628 131 A CB -1.088 17.906 19.000 -0.010 0.000 0.814 131 A HN 0.440 nan 8.150 nan 0.000 0.444 132 G N -1.589 107.160 108.800 -0.084 0.000 2.404 132 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.215 132 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.215 132 G C 1.483 176.300 174.900 -0.139 0.000 1.174 132 G CA 1.103 46.112 45.100 -0.153 0.000 0.780 132 G HN 0.580 nan 8.290 nan 0.000 0.537 133 Y N 1.289 121.573 120.300 -0.028 0.000 2.181 133 Y HA -0.141 4.408 4.550 -0.001 0.000 0.288 133 Y C 2.960 178.861 175.900 0.002 0.000 1.146 133 Y CA 1.226 59.319 58.100 -0.011 0.000 1.164 133 Y CB -0.020 38.432 38.460 -0.014 0.000 0.982 133 Y HN 0.125 nan 8.280 nan 0.000 0.515 134 N N -0.015 118.775 118.700 0.149 0.000 2.142 134 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 134 N C 1.771 177.311 175.510 0.049 0.000 1.023 134 N CA 1.235 54.341 53.050 0.094 0.000 0.852 134 N CB -0.572 37.950 38.487 0.057 0.000 0.998 134 N HN 0.456 nan 8.380 nan 0.000 0.424 135 Q N 0.766 120.578 119.800 0.019 0.000 2.167 135 Q HA -0.003 4.336 4.340 -0.001 0.000 0.202 135 Q C 0.911 176.915 176.000 0.006 0.000 0.970 135 Q CA 1.154 56.956 55.803 -0.002 0.000 0.855 135 Q CB 0.180 28.906 28.738 -0.019 0.000 0.911 135 Q HN 0.275 nan 8.270 nan 0.000 0.438 136 K N -1.195 119.214 120.400 0.015 0.000 2.404 136 K HA 0.135 4.454 4.320 -0.001 0.000 0.194 136 K C 0.588 177.214 176.600 0.044 0.000 1.023 136 K CA 0.475 56.773 56.287 0.018 0.000 1.094 136 K CB 0.693 33.192 32.500 -0.001 0.000 0.841 136 K HN 0.350 nan 8.250 nan 0.000 0.523 137 G N 1.972 110.811 108.800 0.066 0.000 2.176 137 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 137 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 137 G C -0.166 174.786 174.900 0.086 0.000 1.024 137 G CA -0.172 44.971 45.100 0.072 0.000 0.755 137 G HN 0.215 nan 8.290 nan 0.000 0.507 138 L N 0.763 122.067 121.223 0.135 0.000 2.335 138 L HA 0.329 4.668 4.340 -0.001 0.000 0.268 138 L C -2.073 174.874 176.870 0.130 0.000 1.037 138 L CA -2.123 52.809 54.840 0.153 0.000 0.895 138 L CB 1.536 43.756 42.059 0.269 0.000 1.266 138 L HN -0.128 nan 8.230 nan 0.000 0.439 139 P HA 0.043 nan 4.420 nan 0.000 0.261 139 P C -0.646 176.578 177.300 -0.127 0.000 1.173 139 P CA 0.313 63.433 63.100 0.033 0.000 0.760 139 P CB 0.761 32.528 31.700 0.111 0.000 0.783 140 A N 3.317 125.990 122.820 -0.246 0.000 2.520 140 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 140 A C -1.268 176.112 177.584 -0.341 0.000 1.051 140 A CA -0.512 51.316 52.037 -0.348 0.000 0.690 140 A CB 0.777 19.316 19.000 -0.768 0.000 1.281 140 A HN 0.272 nan 8.150 nan 0.000 0.402 141 F N 1.030 120.763 119.950 -0.361 0.000 2.384 141 F HA 0.558 5.085 4.527 -0.000 0.000 0.338 141 F C 1.217 176.911 175.800 -0.176 0.000 1.103 141 F CA 0.250 58.036 58.000 -0.356 0.000 1.157 141 F CB 1.810 40.457 39.000 -0.588 0.000 1.167 141 F HN 0.659 nan 8.300 nan 0.000 0.529 142 G N 3.423 112.314 108.800 0.151 0.000 2.372 142 G HA2 0.660 4.620 3.960 -0.001 0.000 0.323 142 G HA3 0.660 4.620 3.960 -0.001 0.000 0.323 142 G C -1.111 173.982 174.900 0.322 0.000 1.152 142 G CA -0.541 44.674 45.100 0.193 0.000 0.906 142 G HN 0.586 nan 8.290 nan 0.000 0.460 143 I N 2.270 123.025 120.570 0.308 0.000 2.411 143 I HA 0.256 4.426 4.170 -0.001 0.000 0.284 143 I C -1.437 174.949 176.117 0.450 0.000 1.012 143 I CA -0.820 60.662 61.300 0.303 0.000 1.119 143 I CB 1.764 39.878 38.000 0.190 0.000 1.261 143 I HN 0.441 nan 8.210 nan 0.000 0.448 144 Y N 5.678 126.091 120.300 0.189 0.000 2.329 144 Y HA 0.666 5.215 4.550 -0.001 0.000 0.328 144 Y C 0.284 176.251 175.900 0.111 0.000 0.992 144 Y CA -1.106 57.105 58.100 0.185 0.000 1.151 144 Y CB 1.795 40.332 38.460 0.129 0.000 1.150 144 Y HN 0.565 nan 8.280 nan 0.000 0.450 145 G N 4.937 113.620 108.800 -0.195 0.000 2.483 145 G HA2 0.181 4.140 3.960 -0.001 0.000 0.248 145 G HA3 0.181 4.140 3.960 -0.001 0.000 0.248 145 G C 0.403 174.972 174.900 -0.551 0.000 1.248 145 G CA -0.356 44.571 45.100 -0.288 0.000 0.838 145 G HN 0.872 nan 8.290 nan 0.000 0.566 146 K N 0.095 120.304 120.400 -0.317 0.000 2.296 146 K HA 0.055 4.374 4.320 -0.001 0.000 0.200 146 K C -0.449 176.019 176.600 -0.220 0.000 1.048 146 K CA 0.502 56.631 56.287 -0.263 0.000 0.966 146 K CB 0.370 32.789 32.500 -0.135 0.000 0.754 146 K HN 0.291 nan 8.250 nan 0.000 0.466 147 D N 1.979 122.258 120.400 -0.201 0.000 2.308 147 D HA 0.170 4.810 4.640 -0.001 0.000 0.242 147 D C -0.552 175.646 176.300 -0.171 0.000 1.059 147 D CA -0.598 53.314 54.000 -0.145 0.000 0.830 147 D CB 2.310 43.052 40.800 -0.096 0.000 1.161 147 D HN -0.183 nan 8.370 nan 0.000 0.494 148 V N 2.834 122.669 119.914 -0.131 0.000 2.617 148 V HA -0.085 4.034 4.120 -0.001 0.000 0.304 148 V C 0.692 176.711 176.094 -0.125 0.000 1.040 148 V CA 0.489 62.710 62.300 -0.131 0.000 1.149 148 V CB 0.194 31.985 31.823 -0.053 0.000 0.914 148 V HN 0.380 nan 8.190 nan 0.000 0.487 149 Q N 2.616 122.290 119.800 -0.210 0.000 2.301 149 Q HA 0.381 4.721 4.340 -0.001 0.000 0.267 149 Q C -1.004 175.048 176.000 0.087 0.000 1.035 149 Q CA -0.986 54.760 55.803 -0.095 0.000 0.856 149 Q CB 1.870 30.482 28.738 -0.211 0.000 1.337 149 Q HN 0.653 nan 8.270 nan 0.000 0.450 150 D N 0.952 121.450 120.400 0.165 0.000 2.339 150 D HA 0.220 4.859 4.640 -0.001 0.000 0.245 150 D C -0.339 176.126 176.300 0.274 0.000 1.115 150 D CA -0.098 54.010 54.000 0.179 0.000 0.917 150 D CB 0.856 41.721 40.800 0.108 0.000 1.192 150 D HN 0.610 nan 8.370 nan 0.000 0.428 151 A N 0.627 123.559 122.820 0.188 0.000 2.566 151 A HA 0.415 4.735 4.320 -0.001 0.000 0.245 151 A C 1.434 179.023 177.584 0.008 0.000 1.056 151 A CA 0.769 52.858 52.037 0.086 0.000 0.757 151 A CB -0.393 18.632 19.000 0.041 0.000 0.979 151 A HN 0.831 nan 8.150 nan 0.000 0.508 152 G N 1.732 110.460 108.800 -0.121 0.000 2.217 152 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.246 152 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.246 152 G C 0.198 175.080 174.900 -0.030 0.000 0.990 152 G CA 0.347 45.388 45.100 -0.097 0.000 0.627 152 G HN 1.033 nan 8.290 nan 0.000 0.522 153 D N 1.698 122.145 120.400 0.078 0.000 2.451 153 D HA 0.313 4.952 4.640 -0.001 0.000 0.254 153 D C 1.965 178.355 176.300 0.151 0.000 1.204 153 D CA 1.045 55.139 54.000 0.157 0.000 0.896 153 D CB 0.834 41.802 40.800 0.280 0.000 1.136 153 D HN 0.443 nan 8.370 nan 0.000 0.499 154 T N 0.296 114.913 114.554 0.106 0.000 3.100 154 T HA 0.048 4.398 4.350 -0.001 0.000 0.253 154 T C 0.777 175.570 174.700 0.154 0.000 1.118 154 T CA -0.194 61.971 62.100 0.108 0.000 1.058 154 T CB -0.235 68.669 68.868 0.059 0.000 0.953 154 T HN 0.295 nan 8.240 nan 0.000 0.515 155 N N 1.052 119.844 118.700 0.153 0.000 2.518 155 N HA 0.376 5.116 4.740 -0.001 0.000 0.266 155 N C -0.797 174.822 175.510 0.181 0.000 1.196 155 N CA -0.374 52.753 53.050 0.129 0.000 0.947 155 N CB 0.746 39.287 38.487 0.091 0.000 1.098 155 N HN 0.295 nan 8.380 nan 0.000 0.450 156 I N 3.111 123.742 120.570 0.101 0.000 2.330 156 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 156 I C -2.108 173.992 176.117 -0.029 0.000 1.001 156 I CA -2.108 59.215 61.300 0.039 0.000 1.193 156 I CB 1.333 39.261 38.000 -0.120 0.000 1.345 156 I HN 0.245 nan 8.210 nan 0.000 0.461 157 P HA -0.028 nan 4.420 nan 0.000 0.269 157 P C 0.611 177.850 177.300 -0.102 0.000 1.211 157 P CA -0.076 62.991 63.100 -0.054 0.000 0.781 157 P CB 0.694 32.360 31.700 -0.058 0.000 0.877 158 E N 1.523 121.672 120.200 -0.086 0.000 2.077 158 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 158 E C 1.360 177.885 176.600 -0.126 0.000 0.989 158 E CA 1.578 57.922 56.400 -0.095 0.000 0.800 158 E CB -0.589 29.070 29.700 -0.069 0.000 0.746 158 E HN 0.618 nan 8.360 nan 0.000 0.452 159 D N 0.464 120.787 120.400 -0.128 0.000 2.178 159 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 159 D C 2.014 178.189 176.300 -0.208 0.000 0.974 159 D CA 0.673 54.581 54.000 -0.152 0.000 0.841 159 D CB -0.616 40.105 40.800 -0.131 0.000 0.953 159 D HN 0.054 nan 8.370 nan 0.000 0.478 160 V N 0.693 120.469 119.914 -0.230 0.000 2.379 160 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 160 V C 2.590 178.456 176.094 -0.381 0.000 1.044 160 V CA 1.594 63.681 62.300 -0.355 0.000 1.036 160 V CB -0.512 31.022 31.823 -0.481 0.000 0.664 160 V HN 0.153 nan 8.190 nan 0.000 0.453 161 K N 0.022 120.244 120.400 -0.296 0.000 2.032 161 K HA -0.269 4.051 4.320 -0.001 0.000 0.209 161 K C 2.229 178.708 176.600 -0.202 0.000 1.048 161 K CA 1.987 58.130 56.287 -0.241 0.000 0.927 161 K CB -0.209 32.191 32.500 -0.167 0.000 0.712 161 K HN 0.559 nan 8.250 nan 0.000 0.441 162 E N 1.363 121.448 120.200 -0.192 0.000 2.085 162 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 162 E C 1.717 178.179 176.600 -0.231 0.000 0.994 162 E CA 1.499 57.791 56.400 -0.180 0.000 0.801 162 E CB 0.182 29.779 29.700 -0.171 0.000 0.743 162 E HN 0.176 nan 8.360 nan 0.000 0.453 163 K N 0.076 120.276 120.400 -0.333 0.000 2.057 163 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 163 K C 2.295 178.810 176.600 -0.142 0.000 1.050 163 K CA 1.057 57.059 56.287 -0.474 0.000 0.935 163 K CB -0.081 32.023 32.500 -0.659 0.000 0.715 163 K HN 0.182 nan 8.250 nan 0.000 0.439 164 L N 0.843 121.974 121.223 -0.153 0.000 2.017 164 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 164 L C 2.335 179.206 176.870 0.002 0.000 1.073 164 L CA 1.282 56.088 54.840 -0.057 0.000 0.745 164 L CB -0.378 41.574 42.059 -0.179 0.000 0.894 164 L HN 0.191 nan 8.230 nan 0.000 0.432 165 I N -0.692 119.836 120.570 -0.070 0.000 2.252 165 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 165 I C 2.809 178.893 176.117 -0.056 0.000 1.102 165 I CA 1.055 62.312 61.300 -0.072 0.000 1.385 165 I CB -0.288 37.661 38.000 -0.084 0.000 1.064 165 I HN 0.225 nan 8.210 nan 0.000 0.414 166 R N 0.888 121.367 120.500 -0.033 0.000 2.073 166 R HA -0.243 4.096 4.340 -0.001 0.000 0.234 166 R C 2.422 178.709 176.300 -0.021 0.000 1.134 166 R CA 1.845 57.940 56.100 -0.009 0.000 0.952 166 R CB -0.472 29.851 30.300 0.039 0.000 0.850 166 R HN 0.264 nan 8.270 nan 0.000 0.433 167 F N 0.978 120.876 119.950 -0.088 0.000 2.102 167 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 167 F C 2.056 177.709 175.800 -0.244 0.000 1.105 167 F CA 1.523 59.354 58.000 -0.282 0.000 1.239 167 F CB -0.678 38.162 39.000 -0.268 0.000 0.991 167 F HN 0.126 nan 8.300 nan 0.000 0.474 168 A N 0.529 123.170 122.820 -0.299 0.000 1.908 168 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 168 A C 2.296 179.672 177.584 -0.347 0.000 1.181 168 A CA 1.977 53.800 52.037 -0.357 0.000 0.627 168 A CB -0.748 18.162 19.000 -0.151 0.000 0.818 168 A HN 0.483 nan 8.150 nan 0.000 0.445 169 K N -0.517 119.737 120.400 -0.244 0.000 2.026 169 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 169 K C 2.359 178.826 176.600 -0.221 0.000 1.048 169 K CA 1.134 57.310 56.287 -0.185 0.000 0.929 169 K CB -0.318 32.112 32.500 -0.116 0.000 0.713 169 K HN 0.441 nan 8.250 nan 0.000 0.439 170 A N 1.160 123.808 122.820 -0.287 0.000 1.898 170 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 170 A C 2.412 179.780 177.584 -0.360 0.000 1.181 170 A CA 1.868 53.725 52.037 -0.300 0.000 0.620 170 A CB -1.128 17.682 19.000 -0.317 0.000 0.819 170 A HN 0.427 nan 8.150 nan 0.000 0.442 171 G N -0.117 108.342 108.800 -0.567 0.000 2.418 171 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 171 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 171 G C 1.493 176.217 174.900 -0.292 0.000 1.158 171 G CA 1.233 46.010 45.100 -0.537 0.000 0.771 171 G HN 0.509 nan 8.290 nan 0.000 0.545 172 L N 1.425 122.498 121.223 -0.251 0.000 2.046 172 L HA 0.160 4.499 4.340 -0.001 0.000 0.208 172 L C 3.025 179.864 176.870 -0.051 0.000 1.077 172 L CA 2.155 56.930 54.840 -0.108 0.000 0.747 172 L CB -0.785 41.225 42.059 -0.083 0.000 0.896 172 L HN 0.230 nan 8.230 nan 0.000 0.432 173 A N -1.030 121.741 122.820 -0.081 0.000 1.908 173 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 173 A C 2.276 179.842 177.584 -0.030 0.000 1.181 173 A CA 2.120 54.136 52.037 -0.035 0.000 0.627 173 A CB -1.167 17.794 19.000 -0.064 0.000 0.818 173 A HN 0.316 nan 8.150 nan 0.000 0.445 174 V N -0.220 119.642 119.914 -0.087 0.000 2.295 174 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 174 V C 3.050 179.130 176.094 -0.024 0.000 1.049 174 V CA 1.967 64.228 62.300 -0.065 0.000 1.024 174 V CB -1.183 30.580 31.823 -0.099 0.000 0.648 174 V HN 0.622 nan 8.190 nan 0.000 0.447 175 A N -0.835 121.967 122.820 -0.031 0.000 1.972 175 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 175 A C 2.214 179.808 177.584 0.017 0.000 1.169 175 A CA 1.743 53.778 52.037 -0.003 0.000 0.635 175 A CB -0.440 18.557 19.000 -0.005 0.000 0.810 175 A HN 0.400 nan 8.150 nan 0.000 0.446 176 M N -0.899 118.719 119.600 0.031 0.000 2.159 176 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 176 M C 2.190 178.492 176.300 0.004 0.000 1.063 176 M CA 1.521 56.848 55.300 0.044 0.000 1.110 176 M CB -1.076 31.573 32.600 0.082 0.000 1.374 176 M HN 0.482 nan 8.290 nan 0.000 0.411 177 M N -0.405 119.205 119.600 0.017 0.000 2.254 177 M HA -0.094 4.385 4.480 -0.001 0.000 0.265 177 M C 0.430 176.730 176.300 -0.001 0.000 1.066 177 M CA 0.753 56.061 55.300 0.013 0.000 1.123 177 M CB -0.296 32.346 32.600 0.070 0.000 1.388 177 M HN 0.056 nan 8.290 nan 0.000 0.425 178 K N 1.205 121.607 120.400 0.004 0.000 2.484 178 K HA 0.111 4.430 4.320 -0.001 0.000 0.280 178 K C 1.050 177.647 176.600 -0.005 0.000 1.013 178 K CA 0.610 56.898 56.287 0.001 0.000 1.029 178 K CB -0.010 32.493 32.500 0.005 0.000 0.902 178 K HN 0.469 nan 8.250 nan 0.000 0.481 179 G N 1.969 110.767 108.800 -0.002 0.000 2.225 179 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.254 179 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.254 179 G C 0.056 174.951 174.900 -0.009 0.000 0.988 179 G CA 0.042 45.142 45.100 0.000 0.000 0.625 179 G HN 0.471 nan 8.290 nan 0.000 0.527 180 K N 0.866 121.244 120.400 -0.036 0.000 2.102 180 K HA 0.679 4.998 4.320 -0.001 0.000 0.244 180 K C 0.276 176.855 176.600 -0.036 0.000 1.021 180 K CA -0.131 56.107 56.287 -0.081 0.000 0.913 180 K CB 1.158 33.537 32.500 -0.200 0.000 1.062 180 K HN 0.220 nan 8.250 nan 0.000 0.485 181 S N 0.172 115.843 115.700 -0.048 0.000 2.621 181 S HA 0.356 4.825 4.470 -0.001 0.000 0.302 181 S C -1.073 173.499 174.600 -0.047 0.000 1.093 181 S CA -0.704 57.470 58.200 -0.043 0.000 1.017 181 S CB 0.811 63.975 63.200 -0.061 0.000 1.077 181 S HN 0.522 nan 8.310 nan 0.000 0.517 182 Y N 2.058 122.237 120.300 -0.202 0.000 2.335 182 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 182 Y C -1.161 174.553 175.900 -0.311 0.000 0.977 182 Y CA -1.172 56.781 58.100 -0.245 0.000 1.114 182 Y CB 0.751 38.942 38.460 -0.449 0.000 1.182 182 Y HN 0.519 nan 8.280 nan 0.000 0.463 183 L N 6.304 126.976 121.223 -0.918 0.000 2.265 183 L HA 0.492 4.832 4.340 -0.001 0.000 0.289 183 L C -0.508 175.882 176.870 -0.800 0.000 1.033 183 L CA 0.008 54.459 54.840 -0.648 0.000 0.814 183 L CB 1.284 43.139 42.059 -0.340 0.000 1.203 183 L HN 0.660 nan 8.230 nan 0.000 0.423 184 S N 6.530 121.942 115.700 -0.480 0.000 2.411 184 S HA 0.535 5.004 4.470 -0.001 0.000 0.294 184 S C -0.242 174.295 174.600 -0.105 0.000 1.115 184 S CA -0.594 57.485 58.200 -0.203 0.000 1.071 184 S CB -0.255 62.902 63.200 -0.072 0.000 0.967 184 S HN 0.551 nan 8.310 nan 0.000 0.488 185 I N 5.669 126.175 120.570 -0.107 0.000 2.306 185 I HA 0.558 4.728 4.170 -0.001 0.000 0.288 185 I C 0.948 176.969 176.117 -0.161 0.000 1.036 185 I CA -0.091 61.188 61.300 -0.034 0.000 1.221 185 I CB 0.417 38.487 38.000 0.116 0.000 1.385 185 I HN 0.957 nan 8.210 nan 0.000 0.472 186 G N 4.136 112.875 108.800 -0.103 0.000 2.582 186 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.222 186 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.222 186 G C -0.535 174.339 174.900 -0.043 0.000 1.311 186 G CA -0.043 44.970 45.100 -0.146 0.000 0.915 186 G HN 0.622 nan 8.290 nan 0.000 0.528 187 S N -2.571 113.102 115.700 -0.045 0.000 3.206 187 S HA 0.743 5.213 4.470 -0.001 0.000 0.261 187 S C 0.547 175.144 174.600 -0.006 0.000 1.020 187 S CA 0.457 58.662 58.200 0.007 0.000 1.078 187 S CB 0.888 64.094 63.200 0.011 0.000 1.301 187 S HN 1.521 nan 8.310 nan 0.000 0.677 188 V N 2.267 122.185 119.914 0.007 0.000 2.740 188 V HA 0.347 4.467 4.120 -0.001 0.000 0.303 188 V C 0.333 176.423 176.094 -0.008 0.000 1.054 188 V CA 0.101 62.404 62.300 0.005 0.000 1.106 188 V CB 1.090 32.919 31.823 0.009 0.000 0.957 188 V HN 0.676 nan 8.190 nan 0.000 0.486 189 S N 5.684 121.381 115.700 -0.005 0.000 2.438 189 S HA 0.493 4.963 4.470 -0.001 0.000 0.316 189 S C 0.269 174.873 174.600 0.007 0.000 1.084 189 S CA -0.612 57.585 58.200 -0.005 0.000 1.107 189 S CB -0.035 63.162 63.200 -0.006 0.000 0.981 189 S HN 0.724 nan 8.310 nan 0.000 0.466 190 M N 3.798 123.402 119.600 0.006 0.000 2.169 190 M HA -0.234 4.246 4.480 -0.001 0.000 0.196 190 M C 1.032 177.331 176.300 -0.002 0.000 0.355 190 M CA 0.940 56.242 55.300 0.003 0.000 0.396 190 M CB -2.133 30.468 32.600 0.001 0.000 1.125 190 M HN 1.141 nan 8.290 nan 0.000 0.939 191 G N 0.343 109.142 108.800 -0.002 0.000 2.203 191 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.263 191 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.263 191 G C 0.032 174.923 174.900 -0.016 0.000 1.012 191 G CA 0.404 45.500 45.100 -0.008 0.000 0.749 191 G HN 0.705 nan 8.290 nan 0.000 0.512 192 I N 0.798 121.361 120.570 -0.013 0.000 2.436 192 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 192 I C 1.943 178.046 176.117 -0.023 0.000 1.083 192 I CA 0.108 61.393 61.300 -0.026 0.000 1.372 192 I CB 0.957 38.952 38.000 -0.009 0.000 1.408 192 I HN 0.193 nan 8.210 nan 0.000 0.516 193 A N 5.798 128.594 122.820 -0.041 0.000 1.917 193 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 193 A C 2.228 179.786 177.584 -0.043 0.000 1.182 193 A CA 2.090 54.101 52.037 -0.044 0.000 0.633 193 A CB -1.018 17.945 19.000 -0.062 0.000 0.819 193 A HN 0.898 nan 8.150 nan 0.000 0.448 194 G N -0.615 108.157 108.800 -0.046 0.000 2.625 194 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.214 194 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.214 194 G C 1.493 176.390 174.900 -0.005 0.000 1.132 194 G CA 1.344 46.419 45.100 -0.042 0.000 0.782 194 G HN 0.906 nan 8.290 nan 0.000 0.538 195 S N -0.722 114.987 115.700 0.014 0.000 2.556 195 S HA 0.314 4.784 4.470 -0.001 0.000 0.216 195 S C 0.470 175.088 174.600 0.029 0.000 0.970 195 S CA -0.384 57.834 58.200 0.030 0.000 0.912 195 S CB 0.482 63.703 63.200 0.034 0.000 0.790 195 S HN -0.056 nan 8.310 nan 0.000 0.504 196 V N 2.686 122.612 119.914 0.020 0.000 2.461 196 V HA 0.313 4.433 4.120 -0.001 0.000 0.275 196 V C 0.008 176.137 176.094 0.059 0.000 1.047 196 V CA -0.592 61.730 62.300 0.036 0.000 0.955 196 V CB 1.407 33.241 31.823 0.018 0.000 0.988 196 V HN 0.315 nan 8.190 nan 0.000 0.471 197 V N 6.168 126.142 119.914 0.101 0.000 2.406 197 V HA 0.254 4.373 4.120 -0.001 0.000 0.272 197 V C 0.232 176.441 176.094 0.192 0.000 1.043 197 V CA -0.393 61.993 62.300 0.143 0.000 0.915 197 V CB 1.105 33.019 31.823 0.152 0.000 0.988 197 V HN 0.889 nan 8.190 nan 0.000 0.466 198 Q N 3.971 123.933 119.800 0.269 0.000 2.509 198 Q HA 0.272 4.612 4.340 -0.001 0.000 0.236 198 Q C 0.664 176.903 176.000 0.399 0.000 1.073 198 Q CA -0.305 55.648 55.803 0.250 0.000 0.867 198 Q CB 1.281 30.116 28.738 0.161 0.000 1.181 198 Q HN 0.724 nan 8.270 nan 0.000 0.526 199 E N 1.415 121.805 120.200 0.316 0.000 2.130 199 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 199 E C 0.435 177.217 176.600 0.304 0.000 0.998 199 E CA 1.327 57.919 56.400 0.320 0.000 0.806 199 E CB 0.251 30.079 29.700 0.214 0.000 0.738 199 E HN 0.557 nan 8.360 nan 0.000 0.459 200 D N 0.131 120.678 120.400 0.246 0.000 2.149 200 D HA -0.167 4.472 4.640 -0.001 0.000 0.198 200 D C 1.490 177.950 176.300 0.265 0.000 0.990 200 D CA 0.752 54.880 54.000 0.213 0.000 0.839 200 D CB -0.247 40.664 40.800 0.185 0.000 0.948 200 D HN 0.118 nan 8.370 nan 0.000 0.460 201 F N 0.219 120.257 119.950 0.148 0.000 2.075 201 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 201 F C 1.821 177.635 175.800 0.024 0.000 1.113 201 F CA 1.260 59.292 58.000 0.053 0.000 1.218 201 F CB -0.653 38.205 39.000 -0.236 0.000 0.984 201 F HN -0.104 nan 8.300 nan 0.000 0.472 202 F N 0.861 120.705 119.950 -0.176 0.000 2.126 202 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 202 F C 2.811 178.511 175.800 -0.168 0.000 1.096 202 F CA 2.028 59.867 58.000 -0.268 0.000 1.255 202 F CB -1.113 37.848 39.000 -0.066 0.000 0.997 202 F HN 0.128 nan 8.300 nan 0.000 0.479 203 Q N 0.439 120.316 119.800 0.129 0.000 1.990 203 Q HA -0.187 4.153 4.340 -0.001 0.000 0.200 203 Q C 1.899 177.900 176.000 0.002 0.000 0.980 203 Q CA 1.746 57.590 55.803 0.068 0.000 0.832 203 Q CB -0.112 28.678 28.738 0.088 0.000 0.897 203 Q HN 0.323 nan 8.270 nan 0.000 0.427 204 N N -0.862 117.841 118.700 0.005 0.000 2.300 204 N HA -0.084 4.655 4.740 -0.001 0.000 0.179 204 N C 1.370 176.771 175.510 -0.182 0.000 1.016 204 N CA 1.015 54.023 53.050 -0.069 0.000 0.876 204 N CB -0.103 38.351 38.487 -0.055 0.000 0.979 204 N HN 0.336 nan 8.380 nan 0.000 0.432 205 Y N 0.612 120.787 120.300 -0.207 0.000 2.343 205 Y HA 0.241 4.790 4.550 -0.002 0.000 0.294 205 Y C 2.040 177.791 175.900 -0.247 0.000 1.122 205 Y CA 0.554 58.517 58.100 -0.229 0.000 1.173 205 Y CB 0.120 38.392 38.460 -0.313 0.000 1.077 205 Y HN -0.100 nan 8.280 nan 0.000 0.542 206 L N -1.872 119.225 121.223 -0.210 0.000 2.590 206 L HA 0.344 4.683 4.340 -0.001 0.000 0.227 206 L C 1.440 178.283 176.870 -0.045 0.000 1.099 206 L CA 0.564 55.330 54.840 -0.123 0.000 0.872 206 L CB -0.095 41.850 42.059 -0.191 0.000 1.088 206 L HN 0.319 nan 8.230 nan 0.000 0.479 207 G N 1.163 109.936 108.800 -0.044 0.000 2.198 207 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 207 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 207 G C 0.145 175.052 174.900 0.012 0.000 1.025 207 G CA 0.356 45.447 45.100 -0.016 0.000 0.769 207 G HN 0.256 nan 8.290 nan 0.000 0.507 208 M N -0.870 118.757 119.600 0.045 0.000 2.573 208 M HA 0.580 5.059 4.480 -0.001 0.000 0.309 208 M C 0.957 177.307 176.300 0.083 0.000 1.202 208 M CA -0.595 54.754 55.300 0.083 0.000 0.975 208 M CB 1.275 33.981 32.600 0.176 0.000 1.600 208 M HN 0.142 nan 8.290 nan 0.000 0.479 209 R N 0.918 121.443 120.500 0.042 0.000 2.668 209 R HA 0.467 4.806 4.340 -0.001 0.000 0.279 209 R C -0.874 175.393 176.300 -0.056 0.000 0.976 209 R CA -0.884 55.225 56.100 0.014 0.000 0.978 209 R CB 0.957 31.261 30.300 0.007 0.000 1.133 209 R HN 0.586 nan 8.270 nan 0.000 0.484 210 N N 1.799 120.451 118.700 -0.080 0.000 2.417 210 N HA 0.173 4.912 4.740 -0.001 0.000 0.274 210 N C -0.979 174.373 175.510 -0.264 0.000 0.987 210 N CA -0.312 52.585 53.050 -0.255 0.000 0.912 210 N CB 1.894 40.242 38.487 -0.232 0.000 1.177 210 N HN 0.386 nan 8.380 nan 0.000 0.490 211 E N 1.730 121.682 120.200 -0.413 0.000 2.207 211 E HA 0.417 4.766 4.350 -0.001 0.000 0.270 211 E C -1.007 175.296 176.600 -0.495 0.000 0.927 211 E CA -0.479 55.763 56.400 -0.264 0.000 0.799 211 E CB 1.805 31.420 29.700 -0.143 0.000 1.172 211 E HN 0.399 nan 8.360 nan 0.000 0.404 212 Y N -0.511 119.777 120.300 -0.021 0.000 2.442 212 Y HA 0.510 5.059 4.550 -0.001 0.000 0.344 212 Y C -0.405 175.496 175.900 0.001 0.000 0.976 212 Y CA -0.975 57.118 58.100 -0.012 0.000 1.040 212 Y CB 2.196 40.654 38.460 -0.003 0.000 1.228 212 Y HN 0.172 nan 8.280 nan 0.000 0.451 213 V N 3.682 123.686 119.914 0.150 0.000 2.655 213 V HA 0.281 4.400 4.120 -0.001 0.000 0.301 213 V C -1.031 175.132 176.094 0.114 0.000 1.082 213 V CA -0.599 61.773 62.300 0.120 0.000 0.899 213 V CB 1.541 33.427 31.823 0.105 0.000 1.014 213 V HN 0.931 nan 8.190 nan 0.000 0.429 214 D N 5.249 125.713 120.400 0.106 0.000 2.399 214 D HA 0.144 4.783 4.640 -0.001 0.000 0.241 214 D C 1.129 177.498 176.300 0.116 0.000 1.133 214 D CA -0.269 53.783 54.000 0.088 0.000 0.890 214 D CB 1.559 42.410 40.800 0.084 0.000 1.201 214 D HN 0.666 nan 8.370 nan 0.000 0.432 215 M N 1.793 121.432 119.600 0.065 0.000 2.539 215 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 215 M C 2.053 178.509 176.300 0.260 0.000 1.069 215 M CA 0.638 55.976 55.300 0.064 0.000 1.081 215 M CB -0.129 32.404 32.600 -0.111 0.000 1.412 215 M HN 0.371 nan 8.290 nan 0.000 0.482 216 S N -0.168 115.675 115.700 0.238 0.000 2.469 216 S HA -0.164 4.306 4.470 -0.001 0.000 0.238 216 S C 1.551 176.288 174.600 0.229 0.000 0.998 216 S CA 1.335 59.684 58.200 0.249 0.000 0.957 216 S CB -0.300 63.004 63.200 0.174 0.000 0.764 216 S HN 0.464 nan 8.310 nan 0.000 0.514 217 E N 1.273 121.609 120.200 0.228 0.000 2.110 217 E HA -0.062 4.287 4.350 -0.001 0.000 0.193 217 E C 1.261 177.944 176.600 0.139 0.000 0.988 217 E CA 1.124 57.617 56.400 0.155 0.000 0.804 217 E CB -0.596 29.180 29.700 0.127 0.000 0.745 217 E HN 0.569 nan 8.360 nan 0.000 0.458 218 F N -0.405 119.557 119.950 0.021 0.000 2.234 218 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 218 F C 2.204 178.056 175.800 0.087 0.000 1.087 218 F CA 0.788 58.786 58.000 -0.002 0.000 1.340 218 F CB -0.474 38.409 39.000 -0.196 0.000 1.031 218 F HN -0.032 nan 8.300 nan 0.000 0.500 219 V N -0.014 120.083 119.914 0.305 0.000 2.307 219 V HA -0.274 3.845 4.120 -0.001 0.000 0.245 219 V C 2.551 178.714 176.094 0.115 0.000 1.045 219 V CA 2.035 64.429 62.300 0.157 0.000 1.024 219 V CB -0.673 31.241 31.823 0.153 0.000 0.651 219 V HN 0.221 nan 8.190 nan 0.000 0.449 220 R N 0.170 120.729 120.500 0.098 0.000 2.073 220 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 220 R C 2.568 178.869 176.300 0.001 0.000 1.134 220 R CA 1.682 57.813 56.100 0.051 0.000 0.952 220 R CB -0.201 30.125 30.300 0.042 0.000 0.850 220 R HN 0.416 nan 8.270 nan 0.000 0.433 221 R N 0.027 120.504 120.500 -0.038 0.000 2.120 221 R HA -0.077 4.263 4.340 -0.001 0.000 0.234 221 R C 2.327 178.643 176.300 0.028 0.000 1.123 221 R CA 1.377 57.424 56.100 -0.087 0.000 0.975 221 R CB -0.261 29.936 30.300 -0.172 0.000 0.866 221 R HN 0.354 nan 8.270 nan 0.000 0.446 222 I N 0.868 121.474 120.570 0.060 0.000 2.193 222 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 222 I C 2.242 178.422 176.117 0.104 0.000 1.084 222 I CA 1.119 62.486 61.300 0.111 0.000 1.365 222 I CB -0.228 37.825 38.000 0.089 0.000 1.064 222 I HN 0.078 nan 8.210 nan 0.000 0.410 223 E N 0.867 121.112 120.200 0.075 0.000 2.077 223 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 223 E C 2.121 178.737 176.600 0.028 0.000 0.989 223 E CA 1.255 57.693 56.400 0.063 0.000 0.800 223 E CB -0.188 29.556 29.700 0.074 0.000 0.746 223 E HN 0.514 nan 8.360 nan 0.000 0.452 224 L N -0.334 120.887 121.223 -0.003 0.000 2.592 224 L HA 0.192 4.532 4.340 -0.001 0.000 0.227 224 L C 1.032 177.820 176.870 -0.137 0.000 1.127 224 L CA 0.246 55.063 54.840 -0.039 0.000 0.884 224 L CB -0.094 41.949 42.059 -0.026 0.000 1.065 224 L HN 0.150 nan 8.230 nan 0.000 0.457 225 G N 1.633 110.325 108.800 -0.180 0.000 2.295 225 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.287 225 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.287 225 G C 0.174 174.615 174.900 -0.764 0.000 1.055 225 G CA -0.124 44.652 45.100 -0.541 0.000 0.922 225 G HN 0.385 nan 8.290 nan 0.000 0.503 226 I N 1.190 121.453 120.570 -0.512 0.000 2.213 226 I HA 0.438 4.607 4.170 -0.001 0.000 0.295 226 I C 0.502 176.448 176.117 -0.285 0.000 1.172 226 I CA -0.494 60.459 61.300 -0.579 0.000 1.443 226 I CB -0.633 36.961 38.000 -0.677 0.000 1.491 226 I HN 0.385 nan 8.210 nan 0.000 0.652 227 Y N 1.218 121.385 120.300 -0.221 0.000 2.774 227 Y HA 0.306 4.856 4.550 -0.001 0.000 0.346 227 Y C -0.892 174.959 175.900 -0.082 0.000 1.222 227 Y CA -1.837 56.170 58.100 -0.154 0.000 1.088 227 Y CB 0.332 38.694 38.460 -0.163 0.000 1.354 227 Y HN 0.036 nan 8.280 nan 0.000 0.455 228 D N 2.048 122.554 120.400 0.177 0.000 2.348 228 D HA 0.120 4.760 4.640 -0.001 0.000 0.259 228 D C 0.437 176.874 176.300 0.229 0.000 1.296 228 D CA 0.296 54.371 54.000 0.125 0.000 0.931 228 D CB 0.920 41.788 40.800 0.113 0.000 1.067 228 D HN 0.706 nan 8.370 nan 0.000 0.503 229 K N 2.516 122.981 120.400 0.108 0.000 2.148 229 K HA -0.158 4.161 4.320 -0.001 0.000 0.204 229 K C 1.377 178.094 176.600 0.196 0.000 1.050 229 K CA 1.009 57.413 56.287 0.195 0.000 0.942 229 K CB 0.341 32.860 32.500 0.031 0.000 0.724 229 K HN 0.355 nan 8.250 nan 0.000 0.446 230 E N 1.015 121.279 120.200 0.107 0.000 2.047 230 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 230 E C 1.874 178.505 176.600 0.052 0.000 0.987 230 E CA 1.139 57.579 56.400 0.067 0.000 0.799 230 E CB -0.064 29.663 29.700 0.045 0.000 0.752 230 E HN 0.346 nan 8.360 nan 0.000 0.449 231 E N -0.180 120.066 120.200 0.076 0.000 2.072 231 E HA -0.236 4.114 4.350 -0.001 0.000 0.191 231 E C 1.981 178.532 176.600 -0.082 0.000 0.985 231 E CA 0.777 57.200 56.400 0.038 0.000 0.801 231 E CB -0.217 29.553 29.700 0.117 0.000 0.750 231 E HN 0.430 nan 8.360 nan 0.000 0.452 232 Y N 1.693 121.944 120.300 -0.081 0.000 2.081 232 Y HA -0.263 4.286 4.550 -0.001 0.000 0.280 232 Y C 2.147 177.929 175.900 -0.197 0.000 1.163 232 Y CA 2.153 60.151 58.100 -0.170 0.000 1.135 232 Y CB 0.002 38.460 38.460 -0.002 0.000 0.970 232 Y HN 0.042 nan 8.280 nan 0.000 0.498 233 E N 0.554 120.565 120.200 -0.316 0.000 2.110 233 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 233 E C 2.245 178.645 176.600 -0.334 0.000 0.988 233 E CA 1.428 57.604 56.400 -0.372 0.000 0.804 233 E CB -0.332 29.306 29.700 -0.103 0.000 0.745 233 E HN 0.611 nan 8.360 nan 0.000 0.458 234 R N 0.495 120.853 120.500 -0.237 0.000 2.075 234 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 234 R C 2.396 178.546 176.300 -0.249 0.000 1.126 234 R CA 1.153 57.155 56.100 -0.164 0.000 0.963 234 R CB -0.353 29.907 30.300 -0.067 0.000 0.858 234 R HN 0.107 nan 8.270 nan 0.000 0.435 235 A N 1.463 123.942 122.820 -0.568 0.000 1.902 235 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 235 A C 2.177 179.436 177.584 -0.543 0.000 1.181 235 A CA 1.015 52.492 52.037 -0.934 0.000 0.623 235 A CB -0.587 17.240 19.000 -1.955 0.000 0.818 235 A HN 0.234 nan 8.150 nan 0.000 0.443 236 L N -0.624 120.224 121.223 -0.626 0.000 2.012 236 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 236 L C 2.616 179.269 176.870 -0.362 0.000 1.073 236 L CA 2.018 56.539 54.840 -0.533 0.000 0.748 236 L CB -0.351 41.326 42.059 -0.637 0.000 0.891 236 L HN 0.427 nan 8.230 nan 0.000 0.431 237 K N -1.278 118.962 120.400 -0.266 0.000 2.057 237 K HA -0.269 4.050 4.320 -0.001 0.000 0.207 237 K C 1.797 178.329 176.600 -0.113 0.000 1.049 237 K CA 1.989 58.171 56.287 -0.175 0.000 0.931 237 K CB -0.383 32.052 32.500 -0.109 0.000 0.714 237 K HN 0.376 nan 8.250 nan 0.000 0.440 238 W N 1.438 122.620 121.300 -0.197 0.000 2.358 238 W HA -0.225 4.434 4.660 -0.001 0.000 0.303 238 W C 1.698 178.133 176.519 -0.141 0.000 1.208 238 W CA 1.174 58.467 57.345 -0.087 0.000 1.274 238 W CB -0.207 29.296 29.460 0.072 0.000 1.138 238 W HN -0.256 nan 8.180 nan 0.000 0.515 239 V N 1.467 121.331 119.914 -0.084 0.000 2.295 239 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 239 V C 2.513 178.176 176.094 -0.719 0.000 1.049 239 V CA 2.125 64.151 62.300 -0.456 0.000 1.024 239 V CB -0.933 30.508 31.823 -0.637 0.000 0.648 239 V HN 0.033 nan 8.190 nan 0.000 0.447 240 K N 0.151 120.174 120.400 -0.630 0.000 2.147 240 K HA -0.199 4.120 4.320 -0.001 0.000 0.205 240 K C 2.071 178.422 176.600 -0.415 0.000 1.049 240 K CA 1.526 57.476 56.287 -0.561 0.000 0.936 240 K CB -0.252 31.997 32.500 -0.419 0.000 0.722 240 K HN 0.542 nan 8.250 nan 0.000 0.446 241 E N 0.850 120.817 120.200 -0.389 0.000 2.170 241 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 241 E C 1.262 177.635 176.600 -0.377 0.000 0.981 241 E CA 1.035 57.240 56.400 -0.324 0.000 0.830 241 E CB 0.174 29.714 29.700 -0.267 0.000 0.775 241 E HN 0.218 nan 8.360 nan 0.000 0.470 242 N N -1.170 117.186 118.700 -0.574 0.000 2.348 242 N HA 0.064 4.804 4.740 -0.001 0.000 0.183 242 N C -0.479 174.811 175.510 -0.366 0.000 1.094 242 N CA 0.225 52.945 53.050 -0.549 0.000 0.885 242 N CB 0.546 38.453 38.487 -0.967 0.000 1.065 242 N HN 0.067 nan 8.380 nan 0.000 0.472 243 C N 3.870 122.894 119.300 -0.461 0.000 2.168 243 C HA 0.326 4.786 4.460 -0.001 0.000 0.333 243 C C 0.339 175.239 174.990 -0.149 0.000 1.106 243 C CA -1.226 57.587 59.018 -0.341 0.000 1.574 243 C CB -0.784 26.371 27.740 -0.975 0.000 2.055 243 C HN 0.023 nan 8.230 nan 0.000 0.473 244 K N 2.302 122.783 120.400 0.135 0.000 2.368 244 K HA 0.283 4.602 4.320 -0.001 0.000 0.282 244 K C -0.126 176.643 176.600 0.282 0.000 1.035 244 K CA -0.138 56.230 56.287 0.135 0.000 0.973 244 K CB 0.734 33.305 32.500 0.118 0.000 0.957 244 K HN 0.405 nan 8.250 nan 0.000 0.474 245 V N 2.895 122.932 119.914 0.205 0.000 2.461 245 V HA 0.233 4.353 4.120 -0.001 0.000 0.275 245 V C 1.167 177.394 176.094 0.221 0.000 1.047 245 V CA -0.391 62.076 62.300 0.279 0.000 0.955 245 V CB 1.022 32.997 31.823 0.254 0.000 0.988 245 V HN 0.865 nan 8.190 nan 0.000 0.471 246 G N 5.761 114.704 108.800 0.237 0.000 2.543 246 G HA2 0.549 4.508 3.960 -0.001 0.000 0.290 246 G HA3 0.549 4.508 3.960 -0.001 0.000 0.290 246 G C -2.747 172.245 174.900 0.153 0.000 1.310 246 G CA -1.447 43.755 45.100 0.170 0.000 1.025 246 G HN 0.579 nan 8.290 nan 0.000 0.502 247 P HA 0.088 nan 4.420 nan 0.000 0.266 247 P C -0.648 176.712 177.300 0.099 0.000 1.195 247 P CA -0.083 63.074 63.100 0.096 0.000 0.768 247 P CB 0.665 32.408 31.700 0.073 0.000 0.838 248 D N 2.134 122.588 120.400 0.090 0.000 2.316 248 D HA 0.052 4.691 4.640 -0.001 0.000 0.245 248 D C 0.355 176.689 176.300 0.056 0.000 1.171 248 D CA 0.030 54.078 54.000 0.081 0.000 0.856 248 D CB 0.113 40.960 40.800 0.078 0.000 1.090 248 D HN 0.105 nan 8.370 nan 0.000 0.476 249 N N 2.529 121.256 118.700 0.044 0.000 2.336 249 N HA 0.010 4.749 4.740 -0.001 0.000 0.189 249 N C -0.247 175.264 175.510 0.001 0.000 1.113 249 N CA -0.078 52.981 53.050 0.016 0.000 0.858 249 N CB 0.099 38.583 38.487 -0.005 0.000 0.970 249 N HN 0.372 nan 8.380 nan 0.000 0.471 250 N N 1.634 120.349 118.700 0.024 0.000 2.513 250 N HA 0.050 4.790 4.740 -0.001 0.000 0.268 250 N C -0.046 175.513 175.510 0.082 0.000 1.180 250 N CA 0.175 53.249 53.050 0.040 0.000 0.948 250 N CB 0.723 39.268 38.487 0.097 0.000 1.083 250 N HN -0.045 nan 8.380 nan 0.000 0.455 251 R N 1.958 122.530 120.500 0.119 0.000 2.357 251 R HA 0.049 4.388 4.340 -0.001 0.000 0.296 251 R C 1.122 177.538 176.300 0.194 0.000 1.052 251 R CA -0.435 55.750 56.100 0.143 0.000 0.988 251 R CB 0.261 30.634 30.300 0.121 0.000 1.025 251 R HN 0.745 nan 8.270 nan 0.000 0.469 252 D N 2.221 122.679 120.400 0.098 0.000 2.347 252 D HA -0.296 4.343 4.640 -0.001 0.000 0.587 252 D C 0.963 177.268 176.300 0.008 0.000 0.695 252 D CA 2.446 56.475 54.000 0.047 0.000 1.643 252 D CB -1.244 39.571 40.800 0.025 0.000 0.231 252 D HN 0.703 nan 8.370 nan 0.000 0.328 253 G N -2.072 106.690 108.800 -0.063 0.000 3.340 253 G HA2 0.341 4.301 3.960 -0.001 0.000 0.240 253 G HA3 0.341 4.301 3.960 -0.001 0.000 0.240 253 G C 0.174 174.777 174.900 -0.495 0.000 1.327 253 G CA -0.081 44.862 45.100 -0.262 0.000 1.170 253 G HN 0.346 nan 8.290 nan 0.000 0.520 254 F N -0.713 119.221 119.950 -0.026 0.000 2.915 254 F HA 0.343 4.869 4.527 -0.001 0.000 0.347 254 F C 1.020 176.806 175.800 -0.024 0.000 1.104 254 F CA -0.566 57.417 58.000 -0.030 0.000 1.126 254 F CB 0.719 39.696 39.000 -0.038 0.000 1.145 254 F HN -0.119 nan 8.300 nan 0.000 0.541 255 K N 1.399 121.869 120.400 0.115 0.000 2.144 255 K HA 0.522 4.841 4.320 -0.001 0.000 0.270 255 K C 0.113 176.731 176.600 0.030 0.000 1.005 255 K CA -0.582 55.747 56.287 0.070 0.000 0.932 255 K CB 1.461 33.994 32.500 0.055 0.000 1.021 255 K HN -0.020 nan 8.250 nan 0.000 0.462 256 R N 0.676 121.185 120.500 0.016 0.000 2.500 256 R HA 0.130 4.470 4.340 -0.001 0.000 0.277 256 R C 0.381 176.683 176.300 0.004 0.000 1.026 256 R CA -0.467 55.629 56.100 -0.007 0.000 1.058 256 R CB 1.060 31.339 30.300 -0.034 0.000 1.078 256 R HN 0.724 nan 8.270 nan 0.000 0.509 257 T N -2.075 112.478 114.554 -0.002 0.000 2.795 257 T HA -0.058 4.292 4.350 -0.001 0.000 0.314 257 T C 1.179 175.895 174.700 0.027 0.000 1.069 257 T CA -0.386 61.720 62.100 0.010 0.000 1.071 257 T CB 0.956 69.826 68.868 0.003 0.000 0.988 257 T HN 0.763 nan 8.240 nan 0.000 0.543 258 E N 0.053 120.275 120.200 0.036 0.000 2.110 258 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 258 E C 1.996 178.631 176.600 0.059 0.000 0.988 258 E CA 1.389 57.822 56.400 0.055 0.000 0.804 258 E CB -0.085 29.644 29.700 0.048 0.000 0.745 258 E HN 0.891 nan 8.360 nan 0.000 0.458 259 E N 0.141 120.365 120.200 0.041 0.000 2.072 259 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 259 E C 2.140 178.765 176.600 0.042 0.000 0.985 259 E CA 1.226 57.650 56.400 0.040 0.000 0.801 259 E CB 0.050 29.765 29.700 0.025 0.000 0.750 259 E HN 0.365 nan 8.360 nan 0.000 0.452 260 Q N 0.258 120.072 119.800 0.022 0.000 2.084 260 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 260 Q C 2.158 178.171 176.000 0.021 0.000 0.978 260 Q CA 1.398 57.203 55.803 0.003 0.000 0.844 260 Q CB -0.028 28.693 28.738 -0.029 0.000 0.898 260 Q HN 0.164 nan 8.270 nan 0.000 0.426 261 K N 0.385 120.815 120.400 0.050 0.000 2.147 261 K HA -0.203 4.116 4.320 -0.001 0.000 0.205 261 K C 1.973 178.709 176.600 0.226 0.000 1.049 261 K CA 1.264 57.618 56.287 0.112 0.000 0.936 261 K CB 0.043 32.643 32.500 0.167 0.000 0.722 261 K HN 0.080 nan 8.250 nan 0.000 0.446 262 E N 1.732 122.045 120.200 0.189 0.000 2.046 262 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 262 E C 1.791 178.514 176.600 0.206 0.000 0.982 262 E CA 1.504 58.036 56.400 0.219 0.000 0.800 262 E CB 0.038 29.818 29.700 0.133 0.000 0.756 262 E HN 0.099 nan 8.360 nan 0.000 0.449 263 K N -0.087 120.392 120.400 0.133 0.000 2.147 263 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 263 K C 1.284 177.958 176.600 0.124 0.000 1.049 263 K CA 1.558 57.914 56.287 0.114 0.000 0.936 263 K CB -0.083 32.455 32.500 0.064 0.000 0.722 263 K HN 0.101 nan 8.250 nan 0.000 0.446 264 D N -0.165 120.291 120.400 0.094 0.000 2.149 264 D HA -0.180 4.460 4.640 -0.001 0.000 0.198 264 D C 1.446 177.833 176.300 0.145 0.000 0.990 264 D CA 1.091 55.113 54.000 0.038 0.000 0.839 264 D CB -0.247 40.456 40.800 -0.162 0.000 0.948 264 D HN 0.375 nan 8.370 nan 0.000 0.460 265 W N 1.333 122.759 121.300 0.210 0.000 2.381 265 W HA -0.062 4.597 4.660 -0.001 0.000 0.301 265 W C 2.513 179.011 176.519 -0.034 0.000 1.205 265 W CA 0.469 57.818 57.345 0.006 0.000 1.285 265 W CB -0.001 29.364 29.460 -0.158 0.000 1.133 265 W HN -0.000 nan 8.180 nan 0.000 0.521 266 E N 0.014 120.391 120.200 0.294 0.000 2.058 266 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 266 E C 1.980 178.700 176.600 0.200 0.000 0.997 266 E CA 1.539 58.097 56.400 0.263 0.000 0.801 266 E CB -0.358 29.481 29.700 0.231 0.000 0.746 266 E HN 0.184 nan 8.360 nan 0.000 0.450 267 I N 1.016 121.679 120.570 0.155 0.000 2.252 267 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 267 I C 2.338 178.551 176.117 0.161 0.000 1.102 267 I CA 1.102 62.480 61.300 0.131 0.000 1.385 267 I CB -1.199 36.900 38.000 0.165 0.000 1.064 267 I HN -0.017 nan 8.210 nan 0.000 0.414 268 S N 0.793 116.608 115.700 0.192 0.000 2.383 268 S HA -0.117 4.353 4.470 -0.001 0.000 0.229 268 S C 2.248 177.037 174.600 0.316 0.000 1.030 268 S CA 1.113 59.460 58.200 0.245 0.000 1.002 268 S CB -0.314 63.022 63.200 0.225 0.000 0.829 268 S HN 0.259 nan 8.310 nan 0.000 0.467 269 V N 1.778 121.830 119.914 0.229 0.000 2.379 269 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 269 V C 2.195 178.340 176.094 0.084 0.000 1.044 269 V CA 1.496 63.912 62.300 0.193 0.000 1.036 269 V CB -0.481 31.339 31.823 -0.004 0.000 0.664 269 V HN 0.429 nan 8.190 nan 0.000 0.453 270 K N -0.450 119.938 120.400 -0.019 0.000 2.097 270 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 270 K C 2.168 178.668 176.600 -0.166 0.000 1.049 270 K CA 1.486 57.590 56.287 -0.304 0.000 0.933 270 K CB -0.265 31.925 32.500 -0.517 0.000 0.717 270 K HN 0.380 nan 8.250 nan 0.000 0.442 271 M N 0.447 120.051 119.600 0.006 0.000 2.117 271 M HA -0.177 4.303 4.480 -0.001 0.000 0.262 271 M C 2.431 178.729 176.300 -0.003 0.000 1.065 271 M CA 1.662 57.015 55.300 0.089 0.000 1.114 271 M CB -0.363 32.268 32.600 0.052 0.000 1.361 271 M HN 0.225 nan 8.290 nan 0.000 0.408 272 A N 0.468 123.292 122.820 0.006 0.000 1.902 272 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 272 A C 2.094 179.631 177.584 -0.080 0.000 1.181 272 A CA 1.363 53.369 52.037 -0.050 0.000 0.623 272 A CB -0.894 18.210 19.000 0.174 0.000 0.818 272 A HN 0.450 nan 8.150 nan 0.000 0.443 273 L N -0.679 120.532 121.223 -0.020 0.000 2.017 273 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 273 L C 2.517 179.288 176.870 -0.165 0.000 1.073 273 L CA 1.347 56.160 54.840 -0.046 0.000 0.745 273 L CB -0.593 41.439 42.059 -0.044 0.000 0.894 273 L HN 0.360 nan 8.230 nan 0.000 0.432 274 I N 0.027 120.445 120.570 -0.254 0.000 2.226 274 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 274 I C 2.843 178.712 176.117 -0.414 0.000 1.100 274 I CA 1.214 62.263 61.300 -0.419 0.000 1.374 274 I CB -0.480 37.064 38.000 -0.760 0.000 1.057 274 I HN 0.209 nan 8.210 nan 0.000 0.413 275 A N 0.682 123.326 122.820 -0.292 0.000 1.877 275 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 275 A C 2.474 179.904 177.584 -0.256 0.000 1.186 275 A CA 1.800 53.751 52.037 -0.143 0.000 0.620 275 A CB -0.675 18.155 19.000 -0.284 0.000 0.822 275 A HN 0.337 nan 8.150 nan 0.000 0.443 276 R N -0.482 119.789 120.500 -0.381 0.000 2.081 276 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 276 R C 1.394 177.492 176.300 -0.336 0.000 1.131 276 R CA 1.830 57.618 56.100 -0.519 0.000 0.960 276 R CB -0.393 29.541 30.300 -0.610 0.000 0.856 276 R HN 0.452 nan 8.270 nan 0.000 0.436 277 D N 0.634 120.891 120.400 -0.238 0.000 2.178 277 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 277 D C 1.947 178.165 176.300 -0.136 0.000 0.980 277 D CA 0.953 54.855 54.000 -0.163 0.000 0.842 277 D CB -0.104 40.612 40.800 -0.140 0.000 0.948 277 D HN 0.283 nan 8.370 nan 0.000 0.472 278 L N -0.225 120.909 121.223 -0.148 0.000 2.109 278 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 278 L C 2.510 179.346 176.870 -0.057 0.000 1.086 278 L CA 0.714 55.499 54.840 -0.092 0.000 0.760 278 L CB -0.190 41.828 42.059 -0.068 0.000 0.910 278 L HN 0.021 nan 8.230 nan 0.000 0.437 279 M N -0.824 118.734 119.600 -0.070 0.000 2.099 279 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 279 M C 1.722 178.033 176.300 0.019 0.000 1.067 279 M CA 1.652 56.939 55.300 -0.022 0.000 1.124 279 M CB -0.077 32.508 32.600 -0.025 0.000 1.353 279 M HN 0.261 nan 8.290 nan 0.000 0.410 280 V N -3.629 116.263 119.914 -0.036 0.000 3.346 280 V HA 0.585 4.705 4.120 -0.001 0.000 0.309 280 V C 0.568 176.641 176.094 -0.035 0.000 1.457 280 V CA -0.023 62.268 62.300 -0.016 0.000 1.069 280 V CB -0.709 31.096 31.823 -0.030 0.000 0.944 280 V HN 0.589 nan 8.190 nan 0.000 0.449 281 G N 1.136 109.908 108.800 -0.046 0.000 2.828 281 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.463 281 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.463 281 G C -0.665 174.209 174.900 -0.042 0.000 1.394 281 G CA 0.111 45.190 45.100 -0.036 0.000 0.862 281 G HN 1.098 nan 8.290 nan 0.000 0.540 282 N N -0.269 118.416 118.700 -0.025 0.000 2.697 282 N HA 0.164 4.904 4.740 -0.001 0.000 0.271 282 N C 1.301 176.811 175.510 -0.001 0.000 1.149 282 N CA -0.108 52.931 53.050 -0.017 0.000 0.939 282 N CB 1.096 39.570 38.487 -0.022 0.000 1.534 282 N HN 0.633 nan 8.380 nan 0.000 0.556 283 K N 2.092 122.493 120.400 0.002 0.000 2.211 283 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 283 K C 1.285 177.894 176.600 0.014 0.000 1.047 283 K CA 0.975 57.267 56.287 0.008 0.000 0.935 283 K CB 0.080 32.583 32.500 0.005 0.000 0.728 283 K HN 0.342 nan 8.250 nan 0.000 0.452 284 K N 1.733 122.143 120.400 0.015 0.000 2.097 284 K HA 0.009 4.329 4.320 -0.001 0.000 0.206 284 K C 2.153 178.771 176.600 0.030 0.000 1.049 284 K CA 0.908 57.207 56.287 0.021 0.000 0.933 284 K CB -0.360 32.154 32.500 0.023 0.000 0.717 284 K HN 0.185 nan 8.250 nan 0.000 0.442 285 L N 0.329 121.572 121.223 0.033 0.000 2.131 285 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 285 L C 2.510 179.442 176.870 0.104 0.000 1.092 285 L CA 1.599 56.481 54.840 0.069 0.000 0.759 285 L CB -0.447 41.638 42.059 0.043 0.000 0.903 285 L HN 0.409 nan 8.230 nan 0.000 0.435 286 E N 0.730 120.964 120.200 0.056 0.000 2.047 286 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 286 E C 1.896 178.507 176.600 0.020 0.000 0.987 286 E CA 1.282 57.703 56.400 0.036 0.000 0.799 286 E CB 0.079 29.790 29.700 0.019 0.000 0.752 286 E HN 0.525 nan 8.360 nan 0.000 0.449 287 E N -0.017 120.195 120.200 0.020 0.000 2.204 287 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 287 E C 1.938 178.543 176.600 0.009 0.000 0.990 287 E CA 1.044 57.449 56.400 0.008 0.000 0.821 287 E CB -0.112 29.594 29.700 0.010 0.000 0.750 287 E HN 0.418 nan 8.360 nan 0.000 0.477 288 M N -0.652 118.972 119.600 0.040 0.000 2.595 288 M HA 0.090 4.570 4.480 -0.001 0.000 0.248 288 M C 1.088 177.382 176.300 -0.010 0.000 1.119 288 M CA 0.785 56.123 55.300 0.063 0.000 1.079 288 M CB 0.685 33.376 32.600 0.152 0.000 1.472 288 M HN 0.309 nan 8.290 nan 0.000 0.501 289 G N -0.022 108.735 108.800 -0.071 0.000 2.148 289 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.203 289 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.203 289 G C -0.384 174.253 174.900 -0.438 0.000 0.993 289 G CA -0.619 44.329 45.100 -0.253 0.000 0.661 289 G HN 0.508 nan 8.290 nan 0.000 0.518 290 Y N 0.922 121.202 120.300 -0.033 0.000 2.726 290 Y HA 0.483 5.033 4.550 -0.001 0.000 0.367 290 Y C 1.844 177.729 175.900 -0.025 0.000 1.038 290 Y CA -0.037 58.044 58.100 -0.031 0.000 1.174 290 Y CB 0.870 39.305 38.460 -0.042 0.000 1.265 290 Y HN 0.131 nan 8.280 nan 0.000 0.622 291 G N 0.240 109.067 108.800 0.045 0.000 2.422 291 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 291 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 291 G C 1.487 176.411 174.900 0.040 0.000 1.146 291 G CA 1.018 46.138 45.100 0.032 0.000 0.769 291 G HN 0.582 nan 8.290 nan 0.000 0.547 292 E N 0.338 120.567 120.200 0.048 0.000 2.072 292 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 292 E C 2.309 178.935 176.600 0.043 0.000 0.985 292 E CA 1.162 57.587 56.400 0.042 0.000 0.801 292 E CB -0.037 29.689 29.700 0.043 0.000 0.750 292 E HN 0.418 nan 8.360 nan 0.000 0.452 293 E N 0.477 120.715 120.200 0.064 0.000 2.153 293 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 293 E C 1.794 178.402 176.600 0.013 0.000 0.988 293 E CA 1.115 57.533 56.400 0.030 0.000 0.811 293 E CB -0.207 29.506 29.700 0.022 0.000 0.746 293 E HN 0.392 nan 8.360 nan 0.000 0.466 294 A N 0.485 123.326 122.820 0.034 0.000 2.070 294 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 294 A C 2.043 179.631 177.584 0.007 0.000 1.159 294 A CA 0.881 52.929 52.037 0.019 0.000 0.656 294 A CB -0.527 18.491 19.000 0.030 0.000 0.800 294 A HN 0.193 nan 8.150 nan 0.000 0.453 295 L N -1.210 120.020 121.223 0.012 0.000 2.056 295 L HA 0.140 4.480 4.340 -0.001 0.000 0.207 295 L C 1.567 178.441 176.870 0.007 0.000 1.078 295 L CA 0.738 55.585 54.840 0.011 0.000 0.749 295 L CB -1.157 40.912 42.059 0.017 0.000 0.901 295 L HN 0.641 nan 8.230 nan 0.000 0.433 296 G N -0.332 108.468 108.800 -0.000 0.000 2.757 296 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.638 296 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.638 296 G C -0.111 174.794 174.900 0.008 0.000 1.344 296 G CA -0.477 44.620 45.100 -0.005 0.000 0.855 296 G HN 0.141 nan 8.290 nan 0.000 0.537 297 R N 0.523 121.028 120.500 0.008 0.000 2.468 297 R HA 0.182 4.521 4.340 -0.001 0.000 0.280 297 R C 1.026 177.344 176.300 0.031 0.000 0.963 297 R CA -0.047 56.058 56.100 0.008 0.000 1.083 297 R CB -0.847 29.439 30.300 -0.023 0.000 1.200 297 R HN 1.001 nan 8.270 nan 0.000 0.541 298 N N 1.181 119.929 118.700 0.080 0.000 2.714 298 N HA -0.221 4.519 4.740 -0.001 0.000 0.252 298 N C -1.138 174.456 175.510 0.139 0.000 1.014 298 N CA 0.834 53.983 53.050 0.165 0.000 0.735 298 N CB -0.572 37.988 38.487 0.122 0.000 0.924 298 N HN 0.434 nan 8.380 nan 0.000 0.540 299 A N 0.463 123.359 122.820 0.127 0.000 2.260 299 A HA 0.541 4.861 4.320 -0.001 0.000 0.308 299 A C 1.221 178.861 177.584 0.093 0.000 1.254 299 A CA -0.589 51.468 52.037 0.032 0.000 0.874 299 A CB 0.539 19.507 19.000 -0.053 0.000 1.153 299 A HN 0.517 nan 8.150 nan 0.000 0.527 300 I N 2.766 123.262 120.570 -0.124 0.000 3.684 300 I HA 0.239 4.408 4.170 -0.001 0.000 0.304 300 I C -0.205 175.900 176.117 -0.020 0.000 1.278 300 I CA 0.474 61.655 61.300 -0.199 0.000 1.272 300 I CB 0.195 37.894 38.000 -0.503 0.000 1.029 300 I HN 0.443 nan 8.210 nan 0.000 0.458 301 V N 0.364 120.276 119.914 -0.004 0.000 3.098 301 V HA 0.824 4.943 4.120 -0.001 0.000 0.294 301 V C -1.494 174.477 176.094 -0.204 0.000 1.351 301 V CA 0.109 62.421 62.300 0.019 0.000 0.999 301 V CB 1.828 33.746 31.823 0.159 0.000 1.104 301 V HN 0.094 nan 8.190 nan 0.000 0.438 302 A N 3.367 126.026 122.820 -0.268 0.000 2.588 302 A HA 1.069 5.388 4.320 -0.001 0.000 0.290 302 A C -0.289 176.863 177.584 -0.721 0.000 1.136 302 A CA -0.225 51.416 52.037 -0.660 0.000 0.681 302 A CB 1.703 20.535 19.000 -0.280 0.000 1.282 302 A HN 2.227 nan 8.150 nan 0.000 0.421 303 G N -1.253 107.069 108.800 -0.797 0.000 2.690 303 G HA2 0.628 4.588 3.960 -0.001 0.000 0.293 303 G HA3 0.628 4.588 3.960 -0.001 0.000 0.293 303 G C -2.023 172.545 174.900 -0.553 0.000 1.399 303 G CA -0.420 44.284 45.100 -0.660 0.000 0.890 303 G HN 1.207 nan 8.290 nan 0.000 0.485 304 F N 1.170 120.748 119.950 -0.620 0.000 2.499 304 F HA 0.413 4.940 4.527 -0.001 0.000 0.333 304 F C 1.350 177.004 175.800 -0.243 0.000 1.138 304 F CA -0.841 56.939 58.000 -0.367 0.000 0.945 304 F CB 2.309 41.180 39.000 -0.216 0.000 1.181 304 F HN 0.613 nan 8.300 nan 0.000 0.435 305 Q N 4.647 124.055 119.800 -0.655 0.000 2.014 305 Q HA 0.028 4.367 4.340 -0.001 0.000 0.207 305 Q C 1.614 177.365 176.000 -0.414 0.000 0.993 305 Q CA 2.492 58.032 55.803 -0.437 0.000 0.850 305 Q CB -0.378 28.146 28.738 -0.357 0.000 0.916 305 Q HN 1.136 nan 8.270 nan 0.000 0.417 306 G N 0.123 108.464 108.800 -0.765 0.000 2.950 306 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.299 306 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.299 306 G C -0.495 174.455 174.900 0.083 0.000 1.310 306 G CA 0.408 45.400 45.100 -0.180 0.000 0.994 306 G HN 0.540 nan 8.290 nan 0.000 0.575 307 Q N 0.825 120.702 119.800 0.129 0.000 2.373 307 Q HA 0.522 4.862 4.340 -0.001 0.000 0.255 307 Q C 1.313 177.347 176.000 0.057 0.000 0.980 307 Q CA -0.386 55.498 55.803 0.135 0.000 0.882 307 Q CB 0.952 29.760 28.738 0.116 0.000 1.249 307 Q HN 0.456 nan 8.270 nan 0.000 0.438 308 R N 1.480 122.017 120.500 0.062 0.000 2.206 308 R HA -0.032 4.307 4.340 -0.001 0.000 0.198 308 R C 1.710 178.084 176.300 0.124 0.000 0.986 308 R CA 0.616 56.769 56.100 0.087 0.000 1.029 308 R CB 0.219 30.550 30.300 0.053 0.000 0.966 308 R HN 0.662 nan 8.270 nan 0.000 0.487 309 Q N -0.084 119.787 119.800 0.118 0.000 2.045 309 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 309 Q C 1.654 177.808 176.000 0.256 0.000 0.991 309 Q CA 1.836 57.728 55.803 0.149 0.000 0.851 309 Q CB -0.401 28.414 28.738 0.128 0.000 0.911 309 Q HN 0.409 nan 8.270 nan 0.000 0.418 310 W N 0.908 122.286 121.300 0.130 0.000 2.408 310 W HA -0.140 4.520 4.660 -0.001 0.000 0.311 310 W C 1.746 178.476 176.519 0.351 0.000 1.190 310 W CA 2.195 59.712 57.345 0.286 0.000 1.321 310 W CB -0.513 29.038 29.460 0.152 0.000 1.143 310 W HN 0.334 nan 8.180 nan 0.000 0.501 311 T N -1.585 113.245 114.554 0.459 0.000 3.007 311 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 311 T C 1.031 175.854 174.700 0.204 0.000 1.107 311 T CA 1.407 63.732 62.100 0.375 0.000 1.118 311 T CB -0.519 68.668 68.868 0.531 0.000 0.889 311 T HN -0.119 nan 8.240 nan 0.000 0.506 312 D N -0.382 120.108 120.400 0.150 0.000 2.371 312 D HA 0.088 4.727 4.640 -0.001 0.000 0.221 312 D C 0.801 177.137 176.300 0.061 0.000 0.986 312 D CA 0.564 54.619 54.000 0.092 0.000 0.899 312 D CB 0.020 40.866 40.800 0.076 0.000 0.902 312 D HN 0.660 nan 8.370 nan 0.000 0.530 313 Y N -1.834 118.326 120.300 -0.232 0.000 2.498 313 Y HA 0.180 4.730 4.550 -0.001 0.000 0.278 313 Y C -0.344 175.140 175.900 -0.693 0.000 1.148 313 Y CA -0.276 57.522 58.100 -0.503 0.000 1.126 313 Y CB 0.688 38.712 38.460 -0.727 0.000 1.320 313 Y HN -0.299 nan 8.280 nan 0.000 0.538 314 F N 1.858 121.544 119.950 -0.440 0.000 2.541 314 F HA 0.563 5.089 4.527 -0.001 0.000 0.331 314 F C -2.238 173.411 175.800 -0.252 0.000 1.057 314 F CA -2.986 54.663 58.000 -0.584 0.000 0.975 314 F CB 0.275 38.475 39.000 -1.332 0.000 1.246 314 F HN -0.242 nan 8.300 nan 0.000 0.484 315 P HA 0.022 nan 4.420 nan 0.000 0.266 315 P C -0.825 176.681 177.300 0.343 0.000 1.195 315 P CA -0.092 63.097 63.100 0.148 0.000 0.768 315 P CB 0.272 32.046 31.700 0.123 0.000 0.838 316 N N 1.264 120.082 118.700 0.198 0.000 2.288 316 N HA 0.098 4.838 4.740 -0.001 0.000 0.237 316 N C 1.083 176.675 175.510 0.135 0.000 1.311 316 N CA -0.098 53.083 53.050 0.218 0.000 0.909 316 N CB -0.550 37.844 38.487 -0.156 0.000 1.167 316 N HN 0.390 nan 8.380 nan 0.000 0.476 317 G N -1.574 107.267 108.800 0.067 0.000 3.314 317 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.238 317 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.238 317 G C 0.365 175.208 174.900 -0.095 0.000 1.184 317 G CA -0.256 44.775 45.100 -0.117 0.000 0.806 317 G HN 0.537 nan 8.290 nan 0.000 0.536 318 D N 0.738 121.081 120.400 -0.094 0.000 2.092 318 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 318 D C 1.779 178.116 176.300 0.061 0.000 0.994 318 D CA 0.763 54.712 54.000 -0.085 0.000 0.828 318 D CB -0.295 40.438 40.800 -0.113 0.000 0.963 318 D HN 0.355 nan 8.370 nan 0.000 0.450 319 F N 0.807 120.792 119.950 0.058 0.000 2.134 319 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 319 F C 2.460 178.312 175.800 0.086 0.000 1.097 319 F CA 1.401 59.511 58.000 0.183 0.000 1.264 319 F CB -0.153 39.006 39.000 0.265 0.000 1.001 319 F HN -0.133 nan 8.300 nan 0.000 0.479 320 M N 0.351 119.931 119.600 -0.033 0.000 2.065 320 M HA -0.262 4.217 4.480 -0.001 0.000 0.259 320 M C 1.922 178.003 176.300 -0.366 0.000 1.069 320 M CA 2.299 57.450 55.300 -0.248 0.000 1.110 320 M CB -0.404 32.013 32.600 -0.305 0.000 1.328 320 M HN 0.191 nan 8.290 nan 0.000 0.405 321 E N -0.531 119.531 120.200 -0.229 0.000 2.150 321 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 321 E C 1.822 178.339 176.600 -0.139 0.000 0.985 321 E CA 1.820 58.152 56.400 -0.113 0.000 0.814 321 E CB -0.077 29.594 29.700 -0.048 0.000 0.752 321 E HN 0.576 nan 8.360 nan 0.000 0.466 322 T N 0.932 115.392 114.554 -0.157 0.000 2.732 322 T HA -0.116 4.233 4.350 -0.001 0.000 0.261 322 T C 1.882 176.457 174.700 -0.209 0.000 1.040 322 T CA 0.781 62.813 62.100 -0.113 0.000 1.145 322 T CB -0.156 68.718 68.868 0.009 0.000 0.866 322 T HN 0.041 nan 8.240 nan 0.000 0.427 323 I N 1.004 121.338 120.570 -0.394 0.000 2.252 323 I HA -0.001 4.168 4.170 -0.001 0.000 0.245 323 I C 2.007 177.887 176.117 -0.394 0.000 1.102 323 I CA 1.084 62.110 61.300 -0.458 0.000 1.385 323 I CB -0.367 37.238 38.000 -0.658 0.000 1.064 323 I HN 0.201 nan 8.210 nan 0.000 0.414 324 L N 0.197 121.207 121.223 -0.355 0.000 2.046 324 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 324 L C 2.006 178.787 176.870 -0.148 0.000 1.077 324 L CA 1.304 55.992 54.840 -0.253 0.000 0.747 324 L CB -0.862 40.956 42.059 -0.402 0.000 0.896 324 L HN 0.315 nan 8.230 nan 0.000 0.432 325 N N -0.445 118.168 118.700 -0.145 0.000 2.494 325 N HA -0.020 4.719 4.740 -0.001 0.000 0.182 325 N C 0.656 176.070 175.510 -0.159 0.000 1.076 325 N CA 0.228 53.215 53.050 -0.106 0.000 0.908 325 N CB 0.186 38.656 38.487 -0.028 0.000 0.967 325 N HN 0.198 nan 8.380 nan 0.000 0.449 326 S N -0.072 115.479 115.700 -0.248 0.000 2.614 326 S HA 0.098 4.568 4.470 -0.001 0.000 0.265 326 S C 1.206 175.598 174.600 -0.346 0.000 1.303 326 S CA -0.614 57.374 58.200 -0.353 0.000 1.000 326 S CB 1.248 64.078 63.200 -0.617 0.000 0.935 326 S HN 0.322 nan 8.310 nan 0.000 0.551 327 S N 0.334 115.872 115.700 -0.271 0.000 2.660 327 S HA 0.377 4.846 4.470 -0.001 0.000 0.227 327 S C -0.116 174.508 174.600 0.041 0.000 0.948 327 S CA -0.567 57.594 58.200 -0.065 0.000 0.948 327 S CB -0.941 62.342 63.200 0.138 0.000 0.779 327 S HN 0.642 nan 8.310 nan 0.000 0.487 328 F N -1.210 118.660 119.950 -0.134 0.000 2.744 328 F HA 0.765 5.291 4.527 -0.001 0.000 0.311 328 F C -1.406 174.207 175.800 -0.312 0.000 1.144 328 F CA -1.141 56.754 58.000 -0.175 0.000 0.938 328 F CB 0.272 39.247 39.000 -0.042 0.000 1.292 328 F HN 0.128 nan 8.300 nan 0.000 0.444 329 D N 0.143 120.357 120.400 -0.310 0.000 3.145 329 D HA 0.195 4.834 4.640 -0.001 0.000 0.345 329 D C 0.166 175.682 176.300 -1.307 0.000 1.391 329 D CA -0.322 53.106 54.000 -0.953 0.000 0.930 329 D CB -0.183 39.752 40.800 -1.441 0.000 1.451 329 D HN 0.716 nan 8.370 nan 0.000 0.555 330 W N -0.246 120.183 121.300 -1.452 0.000 2.424 330 W HA 0.163 4.823 4.660 -0.001 0.000 0.264 330 W C 0.623 176.801 176.519 -0.570 0.000 1.229 330 W CA 0.655 57.193 57.345 -1.345 0.000 1.208 330 W CB -0.869 28.149 29.460 -0.736 0.000 1.127 330 W HN 0.087 nan 8.180 nan 0.000 0.588 331 N N 0.710 119.094 118.700 -0.526 0.000 2.268 331 N HA 0.288 5.028 4.740 -0.001 0.000 0.204 331 N C 0.934 176.339 175.510 -0.175 0.000 1.124 331 N CA 1.213 54.123 53.050 -0.232 0.000 0.838 331 N CB 0.349 38.705 38.487 -0.219 0.000 0.994 331 N HN 0.329 nan 8.380 nan 0.000 0.489 332 G N 1.609 110.294 108.800 -0.191 0.000 2.610 332 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.304 332 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.304 332 G C -0.711 174.176 174.900 -0.021 0.000 1.309 332 G CA -0.682 44.383 45.100 -0.058 0.000 0.906 332 G HN 0.382 nan 8.290 nan 0.000 0.521 333 K N -0.149 120.293 120.400 0.070 0.000 2.355 333 K HA 0.633 4.953 4.320 -0.001 0.000 0.270 333 K C 0.527 177.156 176.600 0.048 0.000 1.003 333 K CA 0.321 56.700 56.287 0.154 0.000 0.957 333 K CB 0.802 33.450 32.500 0.247 0.000 0.939 333 K HN 1.158 nan 8.250 nan 0.000 0.482 334 R N -0.102 120.286 120.500 -0.186 0.000 2.728 334 R HA 0.532 4.871 4.340 -0.001 0.000 0.274 334 R C -1.565 174.054 176.300 -1.136 0.000 1.030 334 R CA -1.013 54.644 56.100 -0.739 0.000 0.876 334 R CB 0.814 30.843 30.300 -0.452 0.000 1.259 334 R HN 0.631 nan 8.270 nan 0.000 0.468 335 A N 1.574 123.602 122.820 -1.319 0.000 2.462 335 A HA 0.470 4.789 4.320 -0.001 0.000 0.243 335 A C -2.145 175.092 177.584 -0.578 0.000 1.076 335 A CA -1.169 50.478 52.037 -0.650 0.000 0.773 335 A CB -0.285 18.650 19.000 -0.108 0.000 1.010 335 A HN 0.528 nan 8.150 nan 0.000 0.493 336 P HA 0.218 nan 4.420 nan 0.000 0.272 336 P C -1.139 175.774 177.300 -0.646 0.000 1.240 336 P CA 0.333 63.152 63.100 -0.469 0.000 0.791 336 P CB 0.223 31.710 31.700 -0.355 0.000 0.978 337 Y N 0.803 120.934 120.300 -0.283 0.000 2.402 337 Y HA 0.246 4.795 4.550 -0.001 0.000 0.332 337 Y C 0.312 176.124 175.900 -0.147 0.000 0.960 337 Y CA -0.804 57.172 58.100 -0.208 0.000 1.228 337 Y CB 0.314 38.663 38.460 -0.184 0.000 1.120 337 Y HN 0.125 nan 8.280 nan 0.000 0.491 338 I N 4.903 125.434 120.570 -0.066 0.000 2.671 338 I HA -0.107 4.063 4.170 -0.001 0.000 0.285 338 I C -0.333 175.885 176.117 0.168 0.000 1.148 338 I CA 0.462 61.757 61.300 -0.009 0.000 1.386 338 I CB -1.223 36.742 38.000 -0.059 0.000 1.406 338 I HN 0.466 nan 8.210 nan 0.000 0.540 339 F N 5.271 125.213 119.950 -0.013 0.000 2.536 339 F HA 0.637 5.164 4.527 -0.000 0.000 0.322 339 F C 0.043 175.861 175.800 0.030 0.000 1.144 339 F CA -0.689 57.303 58.000 -0.013 0.000 0.924 339 F CB 1.510 40.470 39.000 -0.067 0.000 1.181 339 F HN 0.514 nan 8.300 nan 0.000 0.438 340 A N 4.191 126.885 122.820 -0.211 0.000 2.289 340 A HA 0.544 4.863 4.320 -0.001 0.000 0.298 340 A C 0.024 177.444 177.584 -0.273 0.000 1.208 340 A CA -0.316 51.707 52.037 -0.023 0.000 0.845 340 A CB 0.314 19.416 19.000 0.171 0.000 1.125 340 A HN 0.706 nan 8.150 nan 0.000 0.517 341 T N 1.973 116.145 114.554 -0.637 0.000 2.918 341 T HA 0.268 4.618 4.350 -0.001 0.000 0.302 341 T C 0.482 174.981 174.700 -0.335 0.000 1.045 341 T CA 0.547 62.233 62.100 -0.690 0.000 1.114 341 T CB 0.178 68.245 68.868 -1.336 0.000 0.965 341 T HN 0.813 nan 8.240 nan 0.000 0.540 342 E N 1.224 121.326 120.200 -0.163 0.000 2.660 342 E HA -0.301 4.049 4.350 -0.001 0.000 0.260 342 E C 0.347 176.942 176.600 -0.008 0.000 1.122 342 E CA 0.398 56.774 56.400 -0.040 0.000 0.755 342 E CB -1.348 28.393 29.700 0.070 0.000 1.345 342 E HN 0.731 nan 8.360 nan 0.000 0.421 343 N N 0.622 119.288 118.700 -0.058 0.000 2.696 343 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 343 N C -0.895 174.667 175.510 0.086 0.000 1.090 343 N CA 1.411 54.453 53.050 -0.013 0.000 0.716 343 N CB -0.531 37.925 38.487 -0.051 0.000 1.020 343 N HN 0.439 nan 8.380 nan 0.000 0.548 344 D N 0.262 120.754 120.400 0.153 0.000 2.455 344 D HA 0.093 4.732 4.640 -0.001 0.000 0.234 344 D C 1.364 177.739 176.300 0.124 0.000 1.224 344 D CA -0.016 54.095 54.000 0.185 0.000 0.999 344 D CB -0.461 40.569 40.800 0.382 0.000 1.072 344 D HN 0.584 nan 8.370 nan 0.000 0.514 345 N N 3.067 121.778 118.700 0.018 0.000 2.289 345 N HA -0.189 4.550 4.740 -0.001 0.000 0.184 345 N C 1.662 177.106 175.510 -0.110 0.000 1.016 345 N CA 0.979 53.923 53.050 -0.177 0.000 0.872 345 N CB -0.260 37.839 38.487 -0.647 0.000 0.973 345 N HN 0.400 nan 8.380 nan 0.000 0.433 346 L N -0.844 120.316 121.223 -0.106 0.000 2.156 346 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 346 L C 1.950 178.713 176.870 -0.177 0.000 1.095 346 L CA 0.936 55.660 54.840 -0.194 0.000 0.770 346 L CB -0.511 41.410 42.059 -0.231 0.000 0.914 346 L HN 0.262 nan 8.230 nan 0.000 0.439 347 N N 0.304 118.938 118.700 -0.109 0.000 2.300 347 N HA -0.090 4.649 4.740 -0.001 0.000 0.179 347 N C 1.846 177.283 175.510 -0.122 0.000 1.016 347 N CA 1.107 54.044 53.050 -0.188 0.000 0.876 347 N CB -0.049 38.200 38.487 -0.396 0.000 0.979 347 N HN 0.199 nan 8.380 nan 0.000 0.432 348 G N 0.672 109.479 108.800 0.011 0.000 2.418 348 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.217 348 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.217 348 G C 1.327 176.228 174.900 0.002 0.000 1.158 348 G CA 0.482 45.637 45.100 0.092 0.000 0.771 348 G HN 0.221 nan 8.290 nan 0.000 0.545 349 I N 1.438 121.944 120.570 -0.106 0.000 2.353 349 I HA -0.067 4.102 4.170 -0.001 0.000 0.248 349 I C 2.856 178.620 176.117 -0.587 0.000 1.119 349 I CA 0.949 62.060 61.300 -0.314 0.000 1.417 349 I CB -0.982 36.794 38.000 -0.372 0.000 1.078 349 I HN 0.100 nan 8.210 nan 0.000 0.421 350 S N 0.851 116.302 115.700 -0.415 0.000 2.370 350 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 350 S C 2.044 176.577 174.600 -0.110 0.000 1.033 350 S CA 1.469 59.494 58.200 -0.293 0.000 1.011 350 S CB -0.225 62.876 63.200 -0.165 0.000 0.852 350 S HN 0.377 nan 8.310 nan 0.000 0.457 351 M N 0.315 119.872 119.600 -0.072 0.000 2.099 351 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 351 M C 2.200 178.565 176.300 0.110 0.000 1.067 351 M CA 1.070 56.389 55.300 0.032 0.000 1.124 351 M CB -0.461 32.164 32.600 0.041 0.000 1.353 351 M HN 0.238 nan 8.290 nan 0.000 0.410 352 L N 0.251 121.515 121.223 0.068 0.000 2.042 352 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 352 L C 2.051 179.111 176.870 0.316 0.000 1.076 352 L CA 1.929 56.875 54.840 0.177 0.000 0.749 352 L CB -0.738 41.390 42.059 0.114 0.000 0.893 352 L HN 0.223 nan 8.230 nan 0.000 0.432 353 F N -0.672 119.341 119.950 0.104 0.000 2.069 353 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 353 F C 2.392 178.235 175.800 0.072 0.000 1.113 353 F CA 0.679 58.721 58.000 0.070 0.000 1.214 353 F CB -0.992 38.035 39.000 0.045 0.000 0.978 353 F HN 0.290 nan 8.300 nan 0.000 0.474 354 G N -1.154 107.826 108.800 0.300 0.000 2.422 354 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 354 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 354 G C 1.336 176.351 174.900 0.192 0.000 1.146 354 G CA 0.785 46.004 45.100 0.198 0.000 0.769 354 G HN 0.449 nan 8.290 nan 0.000 0.547 355 Y N 1.010 121.382 120.300 0.120 0.000 2.114 355 Y HA -0.024 4.525 4.550 -0.001 0.000 0.284 355 Y C 2.536 178.511 175.900 0.124 0.000 1.143 355 Y CA 1.354 59.519 58.100 0.108 0.000 1.135 355 Y CB -0.177 38.334 38.460 0.084 0.000 0.980 355 Y HN 0.077 nan 8.280 nan 0.000 0.499 356 L N 0.084 121.306 121.223 -0.001 0.000 2.353 356 L HA -0.205 4.135 4.340 -0.001 0.000 0.220 356 L C 1.930 178.762 176.870 -0.064 0.000 1.133 356 L CA 0.829 55.624 54.840 -0.076 0.000 0.798 356 L CB -0.352 41.759 42.059 0.086 0.000 0.922 356 L HN 0.387 nan 8.230 nan 0.000 0.445 357 L N -1.193 120.015 121.223 -0.024 0.000 2.477 357 L HA -0.002 4.338 4.340 -0.001 0.000 0.220 357 L C 2.126 178.988 176.870 -0.014 0.000 1.106 357 L CA 1.042 55.869 54.840 -0.021 0.000 0.851 357 L CB -0.099 41.958 42.059 -0.004 0.000 0.994 357 L HN 0.372 nan 8.230 nan 0.000 0.462 358 T N -6.927 107.610 114.554 -0.029 0.000 2.966 358 T HA 0.138 4.487 4.350 -0.001 0.000 0.254 358 T C 0.849 175.533 174.700 -0.027 0.000 0.961 358 T CA -0.004 62.100 62.100 0.007 0.000 0.915 358 T CB 0.275 69.181 68.868 0.064 0.000 1.186 358 T HN 0.091 nan 8.240 nan 0.000 0.505 359 N N 1.981 120.563 118.700 -0.197 0.000 2.828 359 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 359 N C -0.050 175.487 175.510 0.046 0.000 1.044 359 N CA 1.656 54.568 53.050 -0.231 0.000 0.851 359 N CB -1.989 36.544 38.487 0.076 0.000 1.136 359 N HN 0.935 nan 8.380 nan 0.000 0.572 360 T N -2.821 111.806 114.554 0.122 0.000 2.895 360 T HA 0.791 5.141 4.350 -0.001 0.000 0.283 360 T C 0.518 175.412 174.700 0.324 0.000 1.014 360 T CA -0.251 61.967 62.100 0.197 0.000 1.037 360 T CB 2.456 71.405 68.868 0.135 0.000 1.006 360 T HN 0.370 nan 8.240 nan 0.000 0.468 361 A N 2.863 125.807 122.820 0.207 0.000 2.531 361 A HA 0.408 4.727 4.320 -0.001 0.000 0.236 361 A C 0.395 178.062 177.584 0.138 0.000 1.062 361 A CA -0.275 51.840 52.037 0.129 0.000 0.760 361 A CB -0.077 18.949 19.000 0.044 0.000 0.995 361 A HN 0.792 nan 8.150 nan 0.000 0.501 362 Q N 1.060 120.928 119.800 0.113 0.000 2.309 362 Q HA 0.450 4.790 4.340 -0.001 0.000 0.264 362 Q C -0.776 175.283 176.000 0.098 0.000 1.008 362 Q CA -0.662 55.210 55.803 0.114 0.000 0.853 362 Q CB 1.921 30.731 28.738 0.121 0.000 1.314 362 Q HN 0.604 nan 8.270 nan 0.000 0.448 363 I N 2.397 123.025 120.570 0.096 0.000 2.315 363 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 363 I C 0.008 176.187 176.117 0.103 0.000 1.006 363 I CA -0.761 60.608 61.300 0.115 0.000 1.265 363 I CB -0.208 37.866 38.000 0.124 0.000 1.387 363 I HN 0.471 nan 8.210 nan 0.000 0.475 364 F N 6.069 125.999 119.950 -0.033 0.000 2.427 364 F HA 0.619 5.146 4.527 -0.001 0.000 0.352 364 F C 0.197 175.924 175.800 -0.121 0.000 1.100 364 F CA -0.398 57.547 58.000 -0.092 0.000 1.191 364 F CB 0.913 39.836 39.000 -0.129 0.000 1.128 364 F HN 0.593 nan 8.300 nan 0.000 0.533 365 A N 4.366 127.217 122.820 0.051 0.000 2.594 365 A HA 0.533 4.852 4.320 -0.001 0.000 0.295 365 A C -1.702 175.916 177.584 0.056 0.000 1.071 365 A CA -0.922 51.152 52.037 0.062 0.000 0.685 365 A CB 1.083 20.074 19.000 -0.015 0.000 1.285 365 A HN 0.542 nan 8.150 nan 0.000 0.405 366 D N 0.682 121.148 120.400 0.109 0.000 2.210 366 D HA 0.432 5.071 4.640 -0.001 0.000 0.249 366 D C -0.209 176.131 176.300 0.066 0.000 1.078 366 D CA 0.001 54.122 54.000 0.201 0.000 0.875 366 D CB 1.757 42.668 40.800 0.186 0.000 1.175 366 D HN 0.152 nan 8.370 nan 0.000 0.440 367 V N 4.071 124.017 119.914 0.053 0.000 2.223 367 V HA 0.073 4.192 4.120 -0.001 0.000 0.249 367 V C 1.572 177.697 176.094 0.052 0.000 1.233 367 V CA -0.185 62.105 62.300 -0.017 0.000 1.131 367 V CB 0.451 32.213 31.823 -0.101 0.000 1.298 367 V HN 0.383 nan 8.190 nan 0.000 0.498 368 R N 3.210 123.742 120.500 0.053 0.000 2.057 368 R HA 0.016 4.356 4.340 -0.001 0.000 0.229 368 R C 0.603 176.970 176.300 0.112 0.000 1.136 368 R CA 1.437 57.576 56.100 0.065 0.000 0.952 368 R CB 0.098 30.375 30.300 -0.038 0.000 0.848 368 R HN 0.623 nan 8.270 nan 0.000 0.430 369 T N -0.926 113.745 114.554 0.196 0.000 2.932 369 T HA 0.239 4.589 4.350 -0.001 0.000 0.318 369 T C -1.881 172.980 174.700 0.269 0.000 1.265 369 T CA -0.538 61.662 62.100 0.166 0.000 1.036 369 T CB 1.423 70.359 68.868 0.112 0.000 1.209 369 T HN 0.132 nan 8.240 nan 0.000 0.484 370 Y N 1.127 121.457 120.300 0.050 0.000 2.342 370 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 370 Y C -1.755 174.184 175.900 0.064 0.000 0.965 370 Y CA -2.063 56.122 58.100 0.141 0.000 1.159 370 Y CB 0.740 39.282 38.460 0.136 0.000 1.157 370 Y HN 0.715 nan 8.280 nan 0.000 0.486 371 W N 6.258 127.316 121.300 -0.403 0.000 2.278 371 W HA 0.480 5.140 4.660 -0.000 0.000 0.317 371 W C 0.050 176.143 176.519 -0.709 0.000 1.030 371 W CA -0.591 56.490 57.345 -0.439 0.000 1.334 371 W CB 1.316 30.704 29.460 -0.119 0.000 1.215 371 W HN 0.718 nan 8.180 nan 0.000 0.405 372 S N 3.125 118.474 115.700 -0.585 0.000 2.603 372 S HA 0.291 4.761 4.470 -0.001 0.000 0.268 372 S C -1.790 172.809 174.600 -0.002 0.000 1.317 372 S CA -0.968 57.075 58.200 -0.261 0.000 1.012 372 S CB 1.522 64.676 63.200 -0.077 0.000 0.926 372 S HN 0.250 nan 8.310 nan 0.000 0.539 373 P HA -0.069 nan 4.420 nan 0.000 0.216 373 P C 1.026 178.341 177.300 0.024 0.000 1.150 373 P CA 1.200 64.315 63.100 0.025 0.000 0.837 373 P CB 0.010 31.722 31.700 0.020 0.000 0.786 374 E N -0.385 119.835 120.200 0.033 0.000 2.077 374 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 374 E C 2.125 178.761 176.600 0.060 0.000 0.989 374 E CA 1.542 57.961 56.400 0.032 0.000 0.800 374 E CB -1.145 28.570 29.700 0.026 0.000 0.746 374 E HN 0.142 nan 8.360 nan 0.000 0.452 375 A N 0.453 123.327 122.820 0.091 0.000 1.873 375 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 375 A C 2.477 180.235 177.584 0.289 0.000 1.186 375 A CA 1.375 53.522 52.037 0.185 0.000 0.616 375 A CB -0.748 18.351 19.000 0.164 0.000 0.823 375 A HN 0.146 nan 8.150 nan 0.000 0.442 376 V N 0.317 120.374 119.914 0.238 0.000 2.343 376 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 376 V C 2.578 178.688 176.094 0.027 0.000 1.051 376 V CA 2.470 64.797 62.300 0.045 0.000 1.036 376 V CB -0.657 31.137 31.823 -0.048 0.000 0.654 376 V HN 0.603 nan 8.190 nan 0.000 0.451 377 K N 0.694 121.114 120.400 0.033 0.000 2.057 377 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 377 K C 2.300 178.918 176.600 0.030 0.000 1.049 377 K CA 1.645 57.941 56.287 0.014 0.000 0.931 377 K CB -0.422 32.073 32.500 -0.010 0.000 0.714 377 K HN 0.351 nan 8.250 nan 0.000 0.440 378 R N -0.369 120.163 120.500 0.052 0.000 2.081 378 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 378 R C 1.724 178.060 176.300 0.060 0.000 1.131 378 R CA 1.607 57.740 56.100 0.054 0.000 0.960 378 R CB -0.077 30.263 30.300 0.066 0.000 0.856 378 R HN 0.100 nan 8.270 nan 0.000 0.436 379 V N -0.210 119.755 119.914 0.085 0.000 2.788 379 V HA -0.085 4.035 4.120 -0.001 0.000 0.251 379 V C 1.960 178.058 176.094 0.006 0.000 1.068 379 V CA 1.886 64.228 62.300 0.070 0.000 1.090 379 V CB 0.504 32.411 31.823 0.140 0.000 0.710 379 V HN 0.673 nan 8.190 nan 0.000 0.467 380 T N -4.494 110.052 114.554 -0.013 0.000 2.958 380 T HA 0.350 4.699 4.350 -0.001 0.000 0.256 380 T C 1.573 176.285 174.700 0.019 0.000 0.983 380 T CA 1.000 63.084 62.100 -0.026 0.000 0.924 380 T CB 1.009 69.831 68.868 -0.077 0.000 1.136 380 T HN 0.829 nan 8.240 nan 0.000 0.506 381 G N 0.983 109.802 108.800 0.031 0.000 2.184 381 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.264 381 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.264 381 G C -0.140 174.798 174.900 0.063 0.000 0.975 381 G CA 0.357 45.477 45.100 0.034 0.000 0.642 381 G HN 0.863 nan 8.290 nan 0.000 0.536 382 Y N 1.720 121.977 120.300 -0.072 0.000 2.323 382 Y HA 0.607 5.157 4.550 -0.001 0.000 0.331 382 Y C 0.301 176.155 175.900 -0.077 0.000 1.092 382 Y CA -0.189 57.863 58.100 -0.080 0.000 1.150 382 Y CB 1.565 39.958 38.460 -0.112 0.000 1.200 382 Y HN 0.052 nan 8.280 nan 0.000 0.472 383 T N 7.810 121.908 114.554 -0.759 0.000 2.733 383 T HA 0.321 4.671 4.350 -0.001 0.000 0.294 383 T C -0.111 174.039 174.700 -0.917 0.000 0.956 383 T CA -0.545 61.188 62.100 -0.612 0.000 0.987 383 T CB 0.013 68.658 68.868 -0.371 0.000 0.920 383 T HN 0.550 nan 8.240 nan 0.000 0.470 384 L N 4.044 124.982 121.223 -0.474 0.000 2.559 384 L HA 0.136 4.475 4.340 -0.001 0.000 0.282 384 L C 0.911 177.658 176.870 -0.205 0.000 1.232 384 L CA 0.488 55.181 54.840 -0.244 0.000 0.885 384 L CB 0.120 42.137 42.059 -0.071 0.000 1.131 384 L HN 0.648 nan 8.230 nan 0.000 0.498 385 E N 1.035 121.175 120.200 -0.099 0.000 2.393 385 E HA 0.614 4.963 4.350 -0.001 0.000 0.265 385 E C 0.441 177.030 176.600 -0.018 0.000 0.941 385 E CA -0.391 55.972 56.400 -0.063 0.000 0.801 385 E CB 1.511 31.185 29.700 -0.043 0.000 1.313 385 E HN 0.678 nan 8.360 nan 0.000 0.435 386 G N 0.979 109.767 108.800 -0.022 0.000 2.634 386 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.309 386 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.309 386 G C 0.744 175.633 174.900 -0.019 0.000 1.265 386 G CA 0.725 45.813 45.100 -0.020 0.000 0.998 386 G HN 0.592 nan 8.290 nan 0.000 0.551 387 R N 0.482 120.966 120.500 -0.025 0.000 2.120 387 R HA 0.068 4.407 4.340 -0.001 0.000 0.234 387 R C 2.937 179.242 176.300 0.009 0.000 1.123 387 R CA 1.619 57.706 56.100 -0.021 0.000 0.975 387 R CB -0.454 29.819 30.300 -0.045 0.000 0.866 387 R HN 0.658 nan 8.270 nan 0.000 0.446 388 A N 0.633 123.463 122.820 0.015 0.000 2.238 388 A HA 0.178 4.497 4.320 -0.001 0.000 0.208 388 A C 2.094 179.692 177.584 0.023 0.000 1.177 388 A CA 0.772 52.826 52.037 0.029 0.000 0.804 388 A CB -0.147 18.864 19.000 0.018 0.000 0.823 388 A HN 0.327 nan 8.150 nan 0.000 0.482 389 A N 0.880 123.705 122.820 0.007 0.000 1.986 389 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 389 A C 1.574 179.172 177.584 0.023 0.000 1.171 389 A CA 1.643 53.676 52.037 -0.005 0.000 0.640 389 A CB -0.378 18.613 19.000 -0.014 0.000 0.811 389 A HN 0.546 nan 8.150 nan 0.000 0.451 390 N N -0.411 118.322 118.700 0.056 0.000 2.270 390 N HA 0.323 5.062 4.740 -0.001 0.000 0.198 390 N C 0.551 176.163 175.510 0.170 0.000 1.117 390 N CA 1.015 54.123 53.050 0.096 0.000 0.845 390 N CB 0.663 39.204 38.487 0.091 0.000 0.980 390 N HN 0.636 nan 8.380 nan 0.000 0.486 391 G N 1.157 110.053 108.800 0.159 0.000 2.428 391 G HA2 0.035 3.994 3.960 -0.001 0.000 0.681 391 G HA3 0.035 3.994 3.960 -0.001 0.000 0.681 391 G C -1.099 173.949 174.900 0.247 0.000 1.340 391 G CA -0.782 44.464 45.100 0.242 0.000 0.915 391 G HN 0.169 nan 8.290 nan 0.000 0.645 392 I N -2.032 118.707 120.570 0.280 0.000 2.969 392 I HA 0.887 5.057 4.170 -0.001 0.000 0.307 392 I C -0.553 175.874 176.117 0.516 0.000 1.149 392 I CA -1.737 59.762 61.300 0.331 0.000 1.008 392 I CB 2.463 40.612 38.000 0.248 0.000 1.232 392 I HN 0.528 nan 8.210 nan 0.000 0.435 393 I N 2.402 123.304 120.570 0.554 0.000 2.406 393 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 393 I C -0.495 176.009 176.117 0.645 0.000 0.999 393 I CA -0.458 61.194 61.300 0.588 0.000 1.124 393 I CB 1.693 39.987 38.000 0.491 0.000 1.289 393 I HN 0.658 nan 8.210 nan 0.000 0.441 394 H N 7.148 126.500 119.070 0.471 0.000 2.782 394 H HA 0.412 4.967 4.556 -0.001 0.000 0.285 394 H C -1.034 174.328 175.328 0.057 0.000 1.093 394 H CA -0.676 55.470 56.048 0.163 0.000 1.410 394 H CB 0.681 30.576 29.762 0.222 0.000 1.439 394 H HN 0.418 nan 8.280 nan 0.000 0.469 395 L N 7.983 129.288 121.223 0.136 0.000 2.265 395 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 395 L C -0.414 176.407 176.870 -0.082 0.000 1.033 395 L CA -0.461 54.379 54.840 0.001 0.000 0.814 395 L CB 1.300 43.359 42.059 0.001 0.000 1.203 395 L HN 0.649 nan 8.230 nan 0.000 0.423 396 I N 3.117 123.611 120.570 -0.126 0.000 2.675 396 I HA 0.252 4.422 4.170 -0.001 0.000 0.284 396 I C -0.982 175.114 176.117 -0.035 0.000 1.285 396 I CA -0.364 60.865 61.300 -0.118 0.000 1.079 396 I CB 1.530 39.360 38.000 -0.284 0.000 1.318 396 I HN 0.540 nan 8.210 nan 0.000 0.439 397 N N 3.598 122.251 118.700 -0.078 0.000 2.399 397 N HA 0.151 4.890 4.740 -0.001 0.000 0.250 397 N C 0.697 175.907 175.510 -0.501 0.000 1.272 397 N CA 0.457 53.408 53.050 -0.165 0.000 0.928 397 N CB 1.188 39.586 38.487 -0.149 0.000 1.158 397 N HN 0.562 nan 8.380 nan 0.000 0.463 398 S N 0.056 115.299 115.700 -0.762 0.000 3.048 398 S HA 0.271 4.741 4.470 -0.001 0.000 0.254 398 S C 1.102 174.667 174.600 -1.725 0.000 1.084 398 S CA 0.119 57.316 58.200 -1.672 0.000 1.195 398 S CB -1.037 61.663 63.200 -0.833 0.000 0.870 398 S HN 0.893 nan 8.310 nan 0.000 0.483 399 G N -0.815 107.146 108.800 -1.399 0.000 2.336 399 G HA2 0.112 4.071 3.960 -0.001 0.000 0.194 399 G HA3 0.112 4.071 3.960 -0.001 0.000 0.194 399 G C 0.035 174.686 174.900 -0.414 0.000 0.999 399 G CA -0.315 44.289 45.100 -0.828 0.000 0.669 399 G HN 1.314 nan 8.290 nan 0.000 0.482 400 A N -0.265 122.314 122.820 -0.402 0.000 2.365 400 A HA 1.129 5.449 4.320 -0.001 0.000 0.318 400 A C -0.038 177.435 177.584 -0.185 0.000 1.091 400 A CA 0.239 52.127 52.037 -0.249 0.000 0.763 400 A CB 1.780 20.628 19.000 -0.253 0.000 1.248 400 A HN 2.225 nan 8.150 nan 0.000 0.442 401 A N 0.522 123.298 122.820 -0.073 0.000 2.583 401 A HA 0.729 5.048 4.320 -0.001 0.000 0.298 401 A C -0.172 177.506 177.584 0.157 0.000 1.055 401 A CA -0.008 52.062 52.037 0.056 0.000 0.714 401 A CB 0.119 19.152 19.000 0.056 0.000 1.277 401 A HN 2.566 nan 8.150 nan 0.000 0.406 402 A N 1.268 124.166 122.820 0.130 0.000 2.531 402 A HA 0.456 4.775 4.320 -0.001 0.000 0.236 402 A C 1.071 178.730 177.584 0.125 0.000 1.062 402 A CA 0.141 52.212 52.037 0.057 0.000 0.760 402 A CB -0.290 18.717 19.000 0.011 0.000 0.995 402 A HN 1.262 nan 8.150 nan 0.000 0.501 403 L N 1.142 122.386 121.223 0.035 0.000 2.353 403 L HA -0.162 4.178 4.340 -0.001 0.000 0.220 403 L C 1.275 178.113 176.870 -0.053 0.000 1.133 403 L CA 1.225 56.101 54.840 0.060 0.000 0.798 403 L CB -0.616 41.525 42.059 0.137 0.000 0.922 403 L HN 0.738 nan 8.230 nan 0.000 0.445 404 D N 0.547 120.929 120.400 -0.031 0.000 2.218 404 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 404 D C 2.186 178.409 176.300 -0.128 0.000 0.976 404 D CA 1.193 55.179 54.000 -0.023 0.000 0.853 404 D CB -0.214 40.591 40.800 0.008 0.000 0.939 404 D HN 0.310 nan 8.370 nan 0.000 0.481 405 G N 0.308 109.001 108.800 -0.179 0.000 2.535 405 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 405 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 405 G C 1.665 176.157 174.900 -0.681 0.000 1.122 405 G CA 1.460 46.415 45.100 -0.241 0.000 0.769 405 G HN 0.411 nan 8.290 nan 0.000 0.549 406 T N -2.231 111.761 114.554 -0.935 0.000 2.881 406 T HA 0.204 4.554 4.350 -0.001 0.000 0.270 406 T C 2.146 176.669 174.700 -0.295 0.000 1.068 406 T CA 1.155 62.793 62.100 -0.769 0.000 1.131 406 T CB -0.364 68.222 68.868 -0.470 0.000 0.871 406 T HN 1.326 nan 8.240 nan 0.000 0.479 407 G N 1.154 109.835 108.800 -0.198 0.000 2.148 407 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 407 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 407 G C 0.714 175.570 174.900 -0.074 0.000 0.981 407 G CA 0.387 45.434 45.100 -0.088 0.000 0.670 407 G HN 0.509 nan 8.290 nan 0.000 0.528 408 E N 0.165 120.312 120.200 -0.087 0.000 2.274 408 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 408 E C 1.481 178.045 176.600 -0.060 0.000 0.996 408 E CA 0.480 56.844 56.400 -0.060 0.000 0.840 408 E CB 0.015 29.685 29.700 -0.051 0.000 0.772 408 E HN 0.810 nan 8.360 nan 0.000 0.491 409 Q N 0.829 120.585 119.800 -0.072 0.000 2.330 409 Q HA 0.088 4.427 4.340 -0.001 0.000 0.279 409 Q C -0.439 175.502 176.000 -0.099 0.000 1.024 409 Q CA 0.636 56.388 55.803 -0.086 0.000 0.900 409 Q CB 0.674 29.351 28.738 -0.102 0.000 1.221 409 Q HN -0.107 nan 8.270 nan 0.000 0.396 410 T N 2.784 117.284 114.554 -0.090 0.000 2.893 410 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 410 T C -0.920 173.731 174.700 -0.083 0.000 1.028 410 T CA -0.892 61.161 62.100 -0.078 0.000 0.995 410 T CB 1.507 70.344 68.868 -0.051 0.000 1.051 410 T HN 0.424 nan 8.240 nan 0.000 0.470 411 K N 2.057 122.412 120.400 -0.074 0.000 2.615 411 K HA 0.312 4.631 4.320 -0.001 0.000 0.249 411 K C -1.038 175.544 176.600 -0.031 0.000 0.977 411 K CA -0.527 55.723 56.287 -0.062 0.000 0.833 411 K CB 0.818 33.267 32.500 -0.085 0.000 1.208 411 K HN 0.628 nan 8.250 nan 0.000 0.443 412 D N 3.423 123.808 120.400 -0.024 0.000 2.837 412 D HA -0.183 4.457 4.640 -0.001 0.000 0.230 412 D C 0.591 176.888 176.300 -0.005 0.000 1.152 412 D CA 1.751 55.745 54.000 -0.011 0.000 0.736 412 D CB -1.207 39.593 40.800 -0.001 0.000 1.084 412 D HN 1.152 nan 8.370 nan 0.000 0.429 413 G N -0.381 108.412 108.800 -0.011 0.000 2.155 413 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.257 413 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.257 413 G C 0.180 175.081 174.900 0.002 0.000 0.983 413 G CA 0.953 46.049 45.100 -0.006 0.000 0.676 413 G HN 0.498 nan 8.290 nan 0.000 0.528 414 K N 0.815 121.216 120.400 0.002 0.000 2.318 414 K HA 0.527 4.846 4.320 -0.001 0.000 0.249 414 K C -2.617 173.984 176.600 0.001 0.000 0.942 414 K CA -2.168 54.131 56.287 0.020 0.000 0.808 414 K CB 2.906 35.434 32.500 0.046 0.000 1.189 414 K HN 0.006 nan 8.250 nan 0.000 0.428 415 P HA 0.056 nan 4.420 nan 0.000 0.276 415 P C -0.620 176.659 177.300 -0.035 0.000 1.235 415 P CA -0.221 62.877 63.100 -0.005 0.000 0.772 415 P CB 0.985 32.706 31.700 0.035 0.000 0.871 416 V N 1.126 120.931 119.914 -0.183 0.000 3.130 416 V HA 0.616 4.736 4.120 -0.001 0.000 0.308 416 V C -1.111 174.701 176.094 -0.469 0.000 1.413 416 V CA -1.095 60.876 62.300 -0.548 0.000 1.053 416 V CB 1.922 33.255 31.823 -0.817 0.000 1.075 416 V HN 0.309 nan 8.190 nan 0.000 0.465 417 I N 1.471 121.615 120.570 -0.709 0.000 2.468 417 I HA 0.528 4.697 4.170 -0.001 0.000 0.285 417 I C -0.490 175.422 176.117 -0.341 0.000 1.039 417 I CA -0.538 60.579 61.300 -0.305 0.000 1.074 417 I CB 1.955 39.914 38.000 -0.068 0.000 1.228 417 I HN 0.798 nan 8.210 nan 0.000 0.436 418 K N 5.895 126.153 120.400 -0.236 0.000 2.238 418 K HA 0.694 5.013 4.320 -0.001 0.000 0.239 418 K C -2.817 173.657 176.600 -0.211 0.000 0.987 418 K CA -2.065 54.083 56.287 -0.231 0.000 0.857 418 K CB 0.699 33.054 32.500 -0.242 0.000 1.154 418 K HN 0.097 nan 8.250 nan 0.000 0.439 419 P HA -0.093 nan 4.420 nan 0.000 0.267 419 P C -0.022 176.963 177.300 -0.525 0.000 1.200 419 P CA -0.075 62.703 63.100 -0.538 0.000 0.772 419 P CB 0.109 31.059 31.700 -1.249 0.000 0.855 420 Y N 2.356 122.479 120.300 -0.296 0.000 2.241 420 Y HA -0.266 4.283 4.550 -0.001 0.000 0.286 420 Y C 1.703 177.534 175.900 -0.114 0.000 1.166 420 Y CA 1.111 59.138 58.100 -0.121 0.000 1.203 420 Y CB -2.046 36.417 38.460 0.006 0.000 0.977 420 Y HN 0.409 nan 8.280 nan 0.000 0.529 421 Y N 0.208 119.944 120.300 -0.940 0.000 2.680 421 Y HA 0.190 4.740 4.550 -0.001 0.000 0.303 421 Y C 1.117 176.819 175.900 -0.330 0.000 1.166 421 Y CA 0.428 58.108 58.100 -0.701 0.000 1.344 421 Y CB -0.764 37.235 38.460 -0.768 0.000 1.002 421 Y HN 0.298 nan 8.280 nan 0.000 0.537 422 E N 0.556 120.545 120.200 -0.351 0.000 2.526 422 E HA 0.222 4.572 4.350 -0.001 0.000 0.208 422 E C 0.010 176.522 176.600 -0.145 0.000 0.997 422 E CA -0.230 56.046 56.400 -0.207 0.000 0.961 422 E CB 0.392 29.933 29.700 -0.264 0.000 1.030 422 E HN 0.377 nan 8.360 nan 0.000 0.483 423 L N 2.343 123.493 121.223 -0.122 0.000 2.456 423 L HA 0.071 4.410 4.340 -0.001 0.000 0.272 423 L C 0.838 177.671 176.870 -0.061 0.000 1.189 423 L CA 0.201 54.998 54.840 -0.072 0.000 0.846 423 L CB 0.367 42.417 42.059 -0.015 0.000 1.111 423 L HN 0.065 nan 8.230 nan 0.000 0.475 424 T N -2.876 111.637 114.554 -0.068 0.000 2.945 424 T HA 0.221 4.571 4.350 -0.001 0.000 0.286 424 T C 0.617 175.273 174.700 -0.074 0.000 1.025 424 T CA -0.950 61.114 62.100 -0.061 0.000 1.039 424 T CB 1.670 70.503 68.868 -0.059 0.000 1.068 424 T HN 0.489 nan 8.240 nan 0.000 0.497 425 D N 0.411 120.773 120.400 -0.063 0.000 2.182 425 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 425 D C 1.718 177.964 176.300 -0.090 0.000 0.986 425 D CA 1.349 55.305 54.000 -0.074 0.000 0.847 425 D CB 0.007 40.779 40.800 -0.046 0.000 0.942 425 D HN 0.822 nan 8.370 nan 0.000 0.467 426 E N 1.289 121.445 120.200 -0.072 0.000 2.077 426 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 426 E C 1.480 178.029 176.600 -0.085 0.000 0.989 426 E CA 1.303 57.663 56.400 -0.068 0.000 0.800 426 E CB -0.009 29.660 29.700 -0.052 0.000 0.746 426 E HN 0.078 nan 8.360 nan 0.000 0.452 427 D N 0.245 120.590 120.400 -0.092 0.000 2.092 427 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 427 D C 2.143 178.358 176.300 -0.141 0.000 0.994 427 D CA 1.558 55.500 54.000 -0.096 0.000 0.828 427 D CB -0.322 40.426 40.800 -0.087 0.000 0.963 427 D HN 0.318 nan 8.370 nan 0.000 0.450 428 I N 0.888 121.309 120.570 -0.248 0.000 2.163 428 I HA -0.249 3.920 4.170 -0.001 0.000 0.243 428 I C 2.559 178.460 176.117 -0.360 0.000 1.085 428 I CA 0.993 61.964 61.300 -0.549 0.000 1.347 428 I CB -0.278 37.301 38.000 -0.701 0.000 1.044 428 I HN -0.043 nan 8.210 nan 0.000 0.408 429 K N 1.796 122.074 120.400 -0.204 0.000 2.032 429 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 429 K C 1.997 178.558 176.600 -0.065 0.000 1.048 429 K CA 1.754 57.973 56.287 -0.113 0.000 0.927 429 K CB -0.143 32.309 32.500 -0.080 0.000 0.712 429 K HN 0.313 nan 8.250 nan 0.000 0.441 430 K N -0.017 120.347 120.400 -0.060 0.000 2.097 430 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 430 K C 2.417 179.015 176.600 -0.003 0.000 1.050 430 K CA 1.311 57.581 56.287 -0.029 0.000 0.938 430 K CB -0.220 32.260 32.500 -0.035 0.000 0.718 430 K HN 0.202 nan 8.250 nan 0.000 0.442 431 C N 1.157 120.459 119.300 0.003 0.000 2.413 431 C HA -0.090 4.370 4.460 -0.001 0.000 0.276 431 C C 2.611 177.690 174.990 0.149 0.000 1.248 431 C CA 0.621 59.684 59.018 0.075 0.000 1.742 431 C CB -0.831 27.030 27.740 0.202 0.000 2.017 431 C HN 0.406 nan 8.230 nan 0.000 0.481 432 L N 0.325 121.645 121.223 0.162 0.000 2.093 432 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 432 L C 2.634 179.589 176.870 0.141 0.000 1.085 432 L CA 1.487 56.452 54.840 0.208 0.000 0.755 432 L CB -0.673 41.468 42.059 0.136 0.000 0.904 432 L HN 0.443 nan 8.230 nan 0.000 0.435 433 E N 0.138 120.382 120.200 0.072 0.000 2.150 433 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 433 E C 1.991 178.633 176.600 0.071 0.000 0.985 433 E CA 1.041 57.475 56.400 0.056 0.000 0.814 433 E CB -0.106 29.608 29.700 0.023 0.000 0.752 433 E HN 0.472 nan 8.360 nan 0.000 0.466 434 A N 1.014 123.874 122.820 0.068 0.000 2.238 434 A HA 0.036 4.356 4.320 -0.001 0.000 0.208 434 A C 0.644 178.299 177.584 0.118 0.000 1.177 434 A CA 0.351 52.430 52.037 0.070 0.000 0.804 434 A CB 0.130 19.146 19.000 0.027 0.000 0.823 434 A HN 0.009 nan 8.150 nan 0.000 0.482 435 T N 0.419 115.054 114.554 0.135 0.000 2.856 435 T HA 0.534 4.884 4.350 -0.001 0.000 0.283 435 T C -0.624 174.120 174.700 0.073 0.000 1.008 435 T CA -0.415 61.758 62.100 0.121 0.000 0.997 435 T CB 1.621 70.555 68.868 0.110 0.000 0.992 435 T HN 0.377 nan 8.240 nan 0.000 0.454 436 Q N 1.323 121.112 119.800 -0.018 0.000 2.356 436 Q HA 0.483 4.822 4.340 -0.001 0.000 0.270 436 Q C -1.432 174.519 176.000 -0.082 0.000 1.058 436 Q CA -0.674 55.167 55.803 0.063 0.000 0.802 436 Q CB 2.170 30.972 28.738 0.106 0.000 1.303 436 Q HN 0.534 nan 8.270 nan 0.000 0.444 437 F N 2.223 122.318 119.950 0.240 0.000 2.404 437 F HA 0.398 4.924 4.527 -0.001 0.000 0.354 437 F C 0.306 176.284 175.800 0.297 0.000 1.122 437 F CA -0.732 57.449 58.000 0.302 0.000 1.080 437 F CB 0.834 40.081 39.000 0.413 0.000 1.131 437 F HN 0.119 nan 8.300 nan 0.000 0.471 438 R N 3.361 124.079 120.500 0.362 0.000 2.460 438 R HA 0.417 4.757 4.340 -0.001 0.000 0.303 438 R C -2.821 173.632 176.300 0.255 0.000 0.968 438 R CA -2.644 53.630 56.100 0.290 0.000 0.889 438 R CB 0.843 31.255 30.300 0.186 0.000 1.123 438 R HN 0.259 nan 8.270 nan 0.000 0.455 439 P HA -0.060 nan 4.420 nan 0.000 0.264 439 P C -0.349 176.924 177.300 -0.044 0.000 1.183 439 P CA 0.409 63.462 63.100 -0.078 0.000 0.763 439 P CB 0.485 32.181 31.700 -0.005 0.000 0.807 440 A N 3.542 126.277 122.820 -0.142 0.000 2.483 440 A HA 0.177 4.496 4.320 -0.001 0.000 0.238 440 A C 0.347 178.039 177.584 0.181 0.000 1.070 440 A CA 0.188 52.258 52.037 0.056 0.000 0.770 440 A CB -0.240 18.747 19.000 -0.021 0.000 1.008 440 A HN 0.492 nan 8.150 nan 0.000 0.497 441 S N 1.265 117.183 115.700 0.364 0.000 2.429 441 S HA 0.198 4.667 4.470 -0.001 0.000 0.292 441 S C 1.679 176.401 174.600 0.203 0.000 1.183 441 S CA 0.240 58.567 58.200 0.212 0.000 1.088 441 S CB 0.459 63.771 63.200 0.188 0.000 1.018 441 S HN 0.966 nan 8.310 nan 0.000 0.511 442 T N 0.349 114.969 114.554 0.110 0.000 2.977 442 T HA -0.186 4.164 4.350 -0.001 0.000 0.271 442 T C 1.449 176.192 174.700 0.072 0.000 1.105 442 T CA 1.148 63.330 62.100 0.137 0.000 1.116 442 T CB -0.399 68.586 68.868 0.195 0.000 0.878 442 T HN 0.808 nan 8.240 nan 0.000 0.509 443 E N -0.694 119.421 120.200 -0.142 0.000 2.347 443 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 443 E C 1.305 177.776 176.600 -0.215 0.000 1.008 443 E CA 0.659 56.910 56.400 -0.248 0.000 0.852 443 E CB -0.301 29.023 29.700 -0.626 0.000 0.783 443 E HN 0.573 nan 8.360 nan 0.000 0.505 444 Y N -0.274 119.878 120.300 -0.248 0.000 2.506 444 Y HA 0.253 4.803 4.550 -0.001 0.000 0.287 444 Y C 0.368 175.878 175.900 -0.651 0.000 1.147 444 Y CA -0.471 57.309 58.100 -0.534 0.000 1.241 444 Y CB 0.498 38.439 38.460 -0.865 0.000 1.279 444 Y HN -0.073 nan 8.280 nan 0.000 0.527 445 F N 0.627 120.720 119.950 0.237 0.000 2.366 445 F HA 0.423 4.950 4.527 -0.001 0.000 0.357 445 F C 1.027 176.874 175.800 0.079 0.000 1.107 445 F CA -1.010 57.079 58.000 0.148 0.000 1.208 445 F CB 0.457 39.540 39.000 0.139 0.000 1.464 445 F HN -0.191 nan 8.300 nan 0.000 0.501 446 R N 0.705 121.298 120.500 0.156 0.000 2.200 446 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 446 R C 2.039 178.348 176.300 0.015 0.000 1.127 446 R CA 1.176 57.324 56.100 0.081 0.000 0.989 446 R CB -0.213 30.119 30.300 0.053 0.000 0.869 446 R HN 0.753 nan 8.270 nan 0.000 0.459 447 G N -0.053 108.758 108.800 0.017 0.000 2.985 447 G HA2 0.332 4.291 3.960 -0.001 0.000 0.209 447 G HA3 0.332 4.291 3.960 -0.001 0.000 0.209 447 G C 0.586 175.447 174.900 -0.065 0.000 1.165 447 G CA 0.268 45.309 45.100 -0.098 0.000 0.776 447 G HN 0.556 nan 8.290 nan 0.000 0.541 448 G N -1.224 107.571 108.800 -0.008 0.000 2.615 448 G HA2 0.450 4.410 3.960 -0.001 0.000 0.218 448 G HA3 0.450 4.410 3.960 -0.001 0.000 0.218 448 G C 0.368 175.169 174.900 -0.165 0.000 1.339 448 G CA 0.111 45.148 45.100 -0.105 0.000 0.884 448 G HN 2.166 nan 8.290 nan 0.000 0.559 449 G N -3.007 105.536 108.800 -0.428 0.000 2.343 449 G HA2 0.545 4.504 3.960 -0.001 0.000 0.465 449 G HA3 0.545 4.504 3.960 -0.001 0.000 0.465 449 G C -1.369 173.019 174.900 -0.854 0.000 1.282 449 G CA 0.166 44.980 45.100 -0.475 0.000 0.996 449 G HN 1.849 nan 8.290 nan 0.000 0.521 450 Y N 0.768 120.922 120.300 -0.245 0.000 2.354 450 Y HA 0.640 5.189 4.550 -0.001 0.000 0.330 450 Y C 0.804 176.729 175.900 0.042 0.000 1.011 450 Y CA -0.194 57.808 58.100 -0.164 0.000 1.099 450 Y CB 2.241 40.431 38.460 -0.450 0.000 1.179 450 Y HN 0.926 nan 8.280 nan 0.000 0.442 451 S N 0.722 116.529 115.700 0.178 0.000 2.652 451 S HA 0.570 5.040 4.470 -0.001 0.000 0.270 451 S C -0.177 174.492 174.600 0.114 0.000 1.243 451 S CA -0.758 57.513 58.200 0.118 0.000 0.999 451 S CB 1.330 64.642 63.200 0.187 0.000 0.973 451 S HN 0.509 nan 8.310 nan 0.000 0.544 452 T N 2.071 116.604 114.554 -0.035 0.000 2.733 452 T HA 0.372 4.722 4.350 -0.001 0.000 0.294 452 T C -0.931 173.616 174.700 -0.255 0.000 0.956 452 T CA -0.298 61.664 62.100 -0.230 0.000 0.987 452 T CB 0.524 69.272 68.868 -0.199 0.000 0.920 452 T HN 0.725 nan 8.240 nan 0.000 0.470 453 D N 3.933 124.204 120.400 -0.215 0.000 2.414 453 D HA 0.513 5.152 4.640 -0.001 0.000 0.232 453 D C -0.746 175.548 176.300 -0.011 0.000 1.070 453 D CA -0.684 53.250 54.000 -0.111 0.000 0.839 453 D CB 0.212 41.021 40.800 0.015 0.000 1.079 453 D HN 0.332 nan 8.370 nan 0.000 0.521 454 F N 2.186 122.150 119.950 0.023 0.000 2.715 454 F HA 0.694 5.221 4.527 -0.001 0.000 0.318 454 F C -2.379 173.448 175.800 0.044 0.000 1.141 454 F CA -1.669 56.345 58.000 0.024 0.000 0.950 454 F CB 0.786 39.788 39.000 0.003 0.000 1.374 454 F HN 0.104 nan 8.300 nan 0.000 0.477 455 L N 1.954 123.459 121.223 0.470 0.000 2.406 455 L HA 0.593 4.932 4.340 -0.001 0.000 0.270 455 L C -0.549 176.447 176.870 0.210 0.000 0.982 455 L CA -0.108 54.893 54.840 0.269 0.000 0.843 455 L CB 1.319 43.389 42.059 0.019 0.000 1.225 455 L HN 0.814 nan 8.230 nan 0.000 0.412 456 T N 4.161 118.862 114.554 0.246 0.000 2.908 456 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 456 T C 0.274 175.037 174.700 0.104 0.000 1.019 456 T CA 0.061 62.231 62.100 0.118 0.000 1.152 456 T CB -0.040 68.932 68.868 0.172 0.000 0.966 456 T HN 0.487 nan 8.240 nan 0.000 0.540 457 K N 2.159 122.592 120.400 0.056 0.000 2.401 457 K HA 0.315 4.634 4.320 -0.001 0.000 0.278 457 K C 1.102 177.769 176.600 0.113 0.000 1.018 457 K CA -0.383 55.944 56.287 0.066 0.000 0.981 457 K CB 0.538 33.059 32.500 0.034 0.000 0.933 457 K HN 0.740 nan 8.250 nan 0.000 0.477 458 G N -0.096 108.775 108.800 0.119 0.000 2.616 458 G HA2 0.393 4.353 3.960 -0.001 0.000 0.268 458 G HA3 0.393 4.353 3.960 -0.001 0.000 0.268 458 G C 0.728 175.714 174.900 0.143 0.000 1.213 458 G CA -0.035 45.155 45.100 0.150 0.000 0.926 458 G HN 0.757 nan 8.290 nan 0.000 0.523 459 G N -1.246 107.660 108.800 0.176 0.000 2.159 459 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.256 459 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.256 459 G C 0.393 175.462 174.900 0.282 0.000 0.977 459 G CA 0.691 45.898 45.100 0.178 0.000 0.652 459 G HN 0.870 nan 8.290 nan 0.000 0.531 460 M N 2.634 122.409 119.600 0.292 0.000 2.144 460 M HA 0.497 4.977 4.480 -0.001 0.000 0.356 460 M C -2.118 174.305 176.300 0.205 0.000 1.217 460 M CA -2.346 53.120 55.300 0.276 0.000 1.087 460 M CB 1.498 34.246 32.600 0.248 0.000 1.609 460 M HN -0.006 nan 8.290 nan 0.000 0.467 461 P HA 0.187 nan 4.420 nan 0.000 0.276 461 P C -1.305 175.769 177.300 -0.376 0.000 1.235 461 P CA -0.162 62.553 63.100 -0.641 0.000 0.772 461 P CB 0.685 31.777 31.700 -1.014 0.000 0.871 462 V N 0.270 120.100 119.914 -0.140 0.000 3.181 462 V HA 0.809 4.928 4.120 -0.001 0.000 0.308 462 V C -0.756 175.409 176.094 0.119 0.000 1.214 462 V CA -0.756 61.549 62.300 0.009 0.000 1.053 462 V CB 1.988 33.871 31.823 0.101 0.000 1.069 462 V HN 0.448 nan 8.190 nan 0.000 0.441 463 T N 3.311 117.894 114.554 0.047 0.000 2.928 463 T HA 0.679 5.028 4.350 -0.001 0.000 0.296 463 T C -0.419 174.264 174.700 -0.029 0.000 1.000 463 T CA -0.180 61.951 62.100 0.051 0.000 0.989 463 T CB 1.129 70.034 68.868 0.062 0.000 1.005 463 T HN 1.078 nan 8.240 nan 0.000 0.442 464 I N 0.827 121.339 120.570 -0.098 0.000 2.525 464 I HA 0.926 5.095 4.170 -0.001 0.000 0.301 464 I C -0.077 176.141 176.117 0.168 0.000 0.992 464 I CA -0.633 60.583 61.300 -0.141 0.000 1.162 464 I CB 1.914 39.586 38.000 -0.547 0.000 1.332 464 I HN 0.673 nan 8.210 nan 0.000 0.458 465 S N 3.765 119.622 115.700 0.262 0.000 2.607 465 S HA 0.860 5.330 4.470 -0.001 0.000 0.273 465 S C -0.820 173.985 174.600 0.342 0.000 1.148 465 S CA -0.973 57.449 58.200 0.369 0.000 0.833 465 S CB 2.183 65.506 63.200 0.205 0.000 1.130 465 S HN 0.975 nan 8.310 nan 0.000 0.470 466 R N 0.172 120.737 120.500 0.108 0.000 2.536 466 R HA 0.647 4.986 4.340 -0.001 0.000 0.269 466 R C -2.433 173.748 176.300 -0.198 0.000 1.113 466 R CA -0.598 55.463 56.100 -0.065 0.000 0.948 466 R CB 1.180 31.384 30.300 -0.160 0.000 1.237 466 R HN 0.837 nan 8.270 nan 0.000 0.441 467 L N 3.869 124.972 121.223 -0.200 0.000 2.295 467 L HA 0.654 4.994 4.340 -0.001 0.000 0.285 467 L C -1.126 175.560 176.870 -0.307 0.000 1.035 467 L CA -0.031 54.660 54.840 -0.248 0.000 0.806 467 L CB 1.301 43.182 42.059 -0.297 0.000 1.214 467 L HN 0.734 nan 8.230 nan 0.000 0.426 468 N N 5.186 123.695 118.700 -0.319 0.000 2.312 468 N HA 0.548 5.288 4.740 -0.001 0.000 0.296 468 N C -1.324 173.982 175.510 -0.339 0.000 1.193 468 N CA -0.419 52.448 53.050 -0.304 0.000 0.773 468 N CB 2.446 40.778 38.487 -0.259 0.000 1.435 468 N HN 0.493 nan 8.380 nan 0.000 0.484 469 I N 1.483 121.870 120.570 -0.305 0.000 2.389 469 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 469 I C -0.645 175.363 176.117 -0.181 0.000 0.999 469 I CA -0.831 60.294 61.300 -0.293 0.000 1.129 469 I CB 1.852 39.661 38.000 -0.318 0.000 1.288 469 I HN -0.002 nan 8.210 nan 0.000 0.444 470 V N 5.896 125.725 119.914 -0.143 0.000 2.448 470 V HA 0.282 4.401 4.120 -0.001 0.000 0.295 470 V C 0.106 176.164 176.094 -0.059 0.000 1.025 470 V CA -0.996 61.250 62.300 -0.091 0.000 0.859 470 V CB 1.802 33.581 31.823 -0.073 0.000 0.988 470 V HN 0.596 nan 8.190 nan 0.000 0.431 471 K N 3.409 123.782 120.400 -0.045 0.000 2.484 471 K HA 0.391 4.711 4.320 -0.001 0.000 0.280 471 K C 1.106 177.698 176.600 -0.014 0.000 1.013 471 K CA 1.435 57.707 56.287 -0.025 0.000 1.029 471 K CB 0.047 32.534 32.500 -0.021 0.000 0.902 471 K HN 1.154 nan 8.250 nan 0.000 0.481 472 G N 2.672 111.471 108.800 -0.001 0.000 2.175 472 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 472 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 472 G C 0.163 175.074 174.900 0.019 0.000 0.982 472 G CA 0.325 45.429 45.100 0.007 0.000 0.641 472 G HN 0.607 nan 8.290 nan 0.000 0.527 473 L N -1.265 119.968 121.223 0.017 0.000 2.658 473 L HA 0.662 5.002 4.340 -0.001 0.000 0.222 473 L C 1.546 178.427 176.870 0.019 0.000 1.033 473 L CA 2.532 57.394 54.840 0.037 0.000 0.949 473 L CB 0.239 42.326 42.059 0.047 0.000 1.698 473 L HN 1.903 nan 8.230 nan 0.000 0.498 474 G N 0.141 108.922 108.800 -0.031 0.000 2.451 474 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.208 474 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.208 474 G C -2.668 172.101 174.900 -0.218 0.000 1.248 474 G CA -0.287 44.762 45.100 -0.085 0.000 0.989 474 G HN 0.335 nan 8.290 nan 0.000 0.559 475 P HA 0.496 nan 4.420 nan 0.000 0.271 475 P C -0.603 176.523 177.300 -0.290 0.000 1.216 475 P CA 0.171 62.977 63.100 -0.491 0.000 0.776 475 P CB 1.817 33.077 31.700 -0.733 0.000 0.881 476 V N 4.418 124.180 119.914 -0.252 0.000 2.891 476 V HA 0.462 4.581 4.120 -0.001 0.000 0.304 476 V C -1.482 174.517 176.094 -0.158 0.000 1.171 476 V CA -0.942 61.257 62.300 -0.168 0.000 0.943 476 V CB 2.236 33.991 31.823 -0.113 0.000 1.037 476 V HN 0.400 nan 8.190 nan 0.000 0.427 477 L N 6.200 127.362 121.223 -0.101 0.000 2.334 477 L HA 0.737 5.076 4.340 -0.001 0.000 0.276 477 L C -0.337 176.493 176.870 -0.067 0.000 1.014 477 L CA 0.249 55.048 54.840 -0.070 0.000 0.815 477 L CB 1.954 44.028 42.059 0.025 0.000 1.268 477 L HN 0.833 nan 8.230 nan 0.000 0.428 478 Q N 4.468 124.186 119.800 -0.136 0.000 2.377 478 Q HA 0.770 5.110 4.340 -0.001 0.000 0.271 478 Q C -1.470 174.558 176.000 0.047 0.000 1.077 478 Q CA -0.837 54.891 55.803 -0.124 0.000 0.820 478 Q CB 2.614 31.078 28.738 -0.458 0.000 1.347 478 Q HN 0.629 nan 8.270 nan 0.000 0.444 479 I N 0.705 121.435 120.570 0.266 0.000 2.686 479 I HA 0.725 4.894 4.170 -0.001 0.000 0.295 479 I C -1.243 175.192 176.117 0.530 0.000 1.114 479 I CA -1.102 60.421 61.300 0.371 0.000 1.038 479 I CB 2.508 40.648 38.000 0.232 0.000 1.238 479 I HN 0.852 nan 8.210 nan 0.000 0.420 480 A N 4.729 127.839 122.820 0.483 0.000 2.569 480 A HA 0.530 4.850 4.320 -0.001 0.000 0.282 480 A C -0.758 177.032 177.584 0.343 0.000 1.165 480 A CA -0.562 51.782 52.037 0.513 0.000 0.747 480 A CB 0.641 20.045 19.000 0.674 0.000 1.215 480 A HN 0.727 nan 8.150 nan 0.000 0.431 481 E N 0.843 121.133 120.200 0.149 0.000 2.349 481 E HA 0.606 4.955 4.350 -0.001 0.000 0.265 481 E C 0.659 177.325 176.600 0.111 0.000 1.064 481 E CA 0.374 56.780 56.400 0.010 0.000 0.886 481 E CB 1.590 31.074 29.700 -0.359 0.000 1.036 481 E HN 0.884 nan 8.360 nan 0.000 0.413 482 G N 0.909 109.818 108.800 0.181 0.000 2.450 482 G HA2 0.322 4.282 3.960 -0.001 0.000 0.273 482 G HA3 0.322 4.282 3.960 -0.001 0.000 0.273 482 G C -1.954 173.036 174.900 0.151 0.000 1.221 482 G CA -0.634 44.595 45.100 0.216 0.000 0.900 482 G HN 0.390 nan 8.290 nan 0.000 0.483 483 Y N -0.403 120.035 120.300 0.230 0.000 2.588 483 Y HA 0.633 5.183 4.550 -0.001 0.000 0.343 483 Y C 0.622 176.680 175.900 0.262 0.000 1.065 483 Y CA -0.279 57.965 58.100 0.239 0.000 1.038 483 Y CB 2.183 40.732 38.460 0.148 0.000 1.297 483 Y HN 0.750 nan 8.280 nan 0.000 0.467 484 T N -0.297 114.516 114.554 0.431 0.000 2.922 484 T HA 0.729 5.078 4.350 -0.001 0.000 0.285 484 T C -0.378 174.507 174.700 0.309 0.000 1.005 484 T CA -0.576 61.749 62.100 0.375 0.000 1.061 484 T CB 1.086 70.138 68.868 0.306 0.000 1.007 484 T HN 0.777 nan 8.240 nan 0.000 0.502 485 V N -1.533 118.558 119.914 0.294 0.000 3.102 485 V HA 0.722 4.841 4.120 -0.001 0.000 0.312 485 V C -1.340 174.862 176.094 0.180 0.000 1.135 485 V CA -1.165 61.254 62.300 0.197 0.000 1.022 485 V CB 2.224 34.133 31.823 0.143 0.000 1.056 485 V HN 0.905 nan 8.190 nan 0.000 0.436 486 D N 1.741 122.194 120.400 0.087 0.000 2.185 486 D HA 0.718 5.357 4.640 -0.001 0.000 0.247 486 D C -0.686 175.582 176.300 -0.053 0.000 1.027 486 D CA -0.042 53.982 54.000 0.040 0.000 0.861 486 D CB 2.366 43.181 40.800 0.025 0.000 1.202 486 D HN 0.562 nan 8.370 nan 0.000 0.453 487 L N 1.737 122.880 121.223 -0.134 0.000 2.319 487 L HA 0.440 4.780 4.340 -0.001 0.000 0.267 487 L C -2.246 174.482 176.870 -0.237 0.000 1.011 487 L CA -1.998 52.684 54.840 -0.263 0.000 0.818 487 L CB 1.775 43.556 42.059 -0.465 0.000 1.316 487 L HN 0.036 nan 8.230 nan 0.000 0.432 488 P HA -0.003 nan 4.420 nan 0.000 0.266 488 P C 0.390 177.575 177.300 -0.191 0.000 1.195 488 P CA -0.001 62.928 63.100 -0.285 0.000 0.768 488 P CB 0.663 32.093 31.700 -0.451 0.000 0.838 489 E N 2.094 122.237 120.200 -0.094 0.000 2.130 489 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 489 E C 1.550 178.135 176.600 -0.025 0.000 0.998 489 E CA 1.185 57.577 56.400 -0.014 0.000 0.806 489 E CB 0.063 29.764 29.700 0.002 0.000 0.738 489 E HN 0.560 nan 8.360 nan 0.000 0.459 490 E N 0.244 120.391 120.200 -0.089 0.000 2.110 490 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 490 E C 2.048 178.557 176.600 -0.152 0.000 0.988 490 E CA 1.365 57.705 56.400 -0.100 0.000 0.804 490 E CB 0.135 29.772 29.700 -0.105 0.000 0.745 490 E HN 0.182 nan 8.360 nan 0.000 0.458 491 V N 0.536 120.300 119.914 -0.249 0.000 2.323 491 V HA -0.199 3.920 4.120 -0.001 0.000 0.244 491 V C 2.443 178.364 176.094 -0.289 0.000 1.041 491 V CA 2.114 64.212 62.300 -0.336 0.000 1.025 491 V CB -0.870 30.605 31.823 -0.581 0.000 0.656 491 V HN 0.425 nan 8.190 nan 0.000 0.451 492 H N 0.955 119.860 119.070 -0.275 0.000 2.319 492 H HA -0.191 4.365 4.556 -0.001 0.000 0.299 492 H C 2.048 177.359 175.328 -0.029 0.000 1.092 492 H CA 2.238 58.209 56.048 -0.128 0.000 1.302 492 H CB -0.322 29.451 29.762 0.019 0.000 1.373 492 H HN 0.389 nan 8.280 nan 0.000 0.497 493 D N -0.085 120.219 120.400 -0.159 0.000 2.116 493 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 493 D C 2.464 178.660 176.300 -0.173 0.000 0.998 493 D CA 1.587 55.488 54.000 -0.165 0.000 0.836 493 D CB -0.404 40.369 40.800 -0.045 0.000 0.951 493 D HN 0.322 nan 8.370 nan 0.000 0.449 494 V N 1.396 121.213 119.914 -0.163 0.000 2.261 494 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 494 V C 2.701 178.711 176.094 -0.141 0.000 1.047 494 V CA 1.243 63.462 62.300 -0.135 0.000 1.015 494 V CB -0.547 31.188 31.823 -0.146 0.000 0.642 494 V HN 0.196 nan 8.190 nan 0.000 0.446 495 L N 0.024 121.097 121.223 -0.250 0.000 2.093 495 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 495 L C 2.379 179.264 176.870 0.024 0.000 1.085 495 L CA 1.962 56.672 54.840 -0.216 0.000 0.755 495 L CB -0.757 40.977 42.059 -0.541 0.000 0.904 495 L HN 0.410 nan 8.230 nan 0.000 0.435 496 D N 0.322 120.657 120.400 -0.109 0.000 2.097 496 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 496 D C 2.173 178.466 176.300 -0.011 0.000 0.984 496 D CA 1.165 55.121 54.000 -0.074 0.000 0.826 496 D CB 0.183 40.743 40.800 -0.401 0.000 0.973 496 D HN -0.071 nan 8.370 nan 0.000 0.460 497 K N 0.310 120.681 120.400 -0.048 0.000 2.103 497 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 497 K C 2.076 178.678 176.600 0.004 0.000 1.048 497 K CA 1.089 57.362 56.287 -0.024 0.000 0.930 497 K CB -0.394 32.089 32.500 -0.029 0.000 0.716 497 K HN 0.468 nan 8.250 nan 0.000 0.444 498 R N 0.007 120.535 120.500 0.048 0.000 2.310 498 R HA 0.101 4.440 4.340 -0.001 0.000 0.202 498 R C 0.892 177.257 176.300 0.109 0.000 0.933 498 R CA 0.563 56.712 56.100 0.081 0.000 1.054 498 R CB 0.021 30.401 30.300 0.133 0.000 0.985 498 R HN -0.089 nan 8.270 nan 0.000 0.489 499 T N -0.408 114.212 114.554 0.110 0.000 3.422 499 T HA 0.149 4.499 4.350 -0.001 0.000 0.192 499 T C -0.244 174.419 174.700 -0.063 0.000 0.857 499 T CA 0.057 62.224 62.100 0.111 0.000 1.400 499 T CB 0.382 69.427 68.868 0.294 0.000 1.864 499 T HN 0.086 nan 8.240 nan 0.000 0.415 500 D N 1.290 121.625 120.400 -0.109 0.000 2.752 500 D HA 0.202 4.841 4.640 -0.001 0.000 0.242 500 D C -2.117 174.047 176.300 -0.228 0.000 1.295 500 D CA -0.917 52.853 54.000 -0.384 0.000 0.846 500 D CB 1.700 41.963 40.800 -0.896 0.000 1.454 500 D HN 0.110 nan 8.370 nan 0.000 0.535 501 P HA -0.144 nan 4.420 nan 0.000 0.223 501 P C 1.143 178.444 177.300 0.001 0.000 1.144 501 P CA 1.078 64.162 63.100 -0.027 0.000 0.783 501 P CB 0.016 31.702 31.700 -0.024 0.000 0.771 502 T N -6.998 107.522 114.554 -0.056 0.000 3.107 502 T HA 0.070 4.420 4.350 -0.001 0.000 0.249 502 T C 0.327 175.189 174.700 0.269 0.000 1.096 502 T CA -0.443 61.702 62.100 0.074 0.000 1.012 502 T CB -0.353 68.567 68.868 0.086 0.000 0.977 502 T HN -0.102 nan 8.240 nan 0.000 0.527 503 W N 2.413 123.692 121.300 -0.036 0.000 2.485 503 W HA 0.540 5.200 4.660 -0.001 0.000 0.364 503 W C -2.676 173.719 176.519 -0.206 0.000 1.171 503 W CA -3.203 54.075 57.345 -0.111 0.000 1.304 503 W CB 0.138 29.551 29.460 -0.079 0.000 1.335 503 W HN -0.153 nan 8.180 nan 0.000 0.643 504 P HA 0.119 nan 4.420 nan 0.000 0.282 504 P C -0.364 176.796 177.300 -0.233 0.000 1.262 504 P CA 0.120 62.890 63.100 -0.550 0.000 0.773 504 P CB 1.091 32.100 31.700 -1.151 0.000 0.879 505 T N 2.917 117.425 114.554 -0.076 0.000 2.824 505 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 505 T C -0.169 174.546 174.700 0.025 0.000 0.995 505 T CA 0.007 62.116 62.100 0.016 0.000 1.009 505 T CB 0.662 69.583 68.868 0.089 0.000 0.955 505 T HN 0.270 nan 8.240 nan 0.000 0.452 506 T N 3.043 117.568 114.554 -0.048 0.000 2.937 506 T HA 0.321 4.671 4.350 -0.001 0.000 0.297 506 T C -1.070 173.633 174.700 0.005 0.000 0.991 506 T CA -0.619 61.514 62.100 0.054 0.000 0.990 506 T CB 0.574 69.531 68.868 0.149 0.000 0.991 506 T HN 0.519 nan 8.240 nan 0.000 0.440 507 W N 3.767 125.230 121.300 0.270 0.000 2.332 507 W HA 0.598 5.258 4.660 -0.001 0.000 0.306 507 W C -0.282 176.426 176.519 0.315 0.000 1.149 507 W CA -0.923 56.575 57.345 0.256 0.000 1.271 507 W CB 0.560 30.108 29.460 0.146 0.000 1.243 507 W HN 0.540 nan 8.180 nan 0.000 0.459 508 F N 4.555 124.738 119.950 0.389 0.000 2.469 508 F HA 0.727 5.253 4.527 -0.001 0.000 0.332 508 F C -0.948 175.021 175.800 0.281 0.000 1.103 508 F CA -1.405 56.762 58.000 0.278 0.000 0.979 508 F CB 1.087 40.191 39.000 0.175 0.000 1.137 508 F HN -0.067 nan 8.300 nan 0.000 0.463 509 V N 7.810 127.357 119.914 -0.611 0.000 2.409 509 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 509 V C -2.265 173.297 176.094 -0.886 0.000 1.017 509 V CA -1.607 60.376 62.300 -0.530 0.000 0.841 509 V CB 1.636 33.400 31.823 -0.099 0.000 1.003 509 V HN 0.646 nan 8.190 nan 0.000 0.426 510 P HA 0.232 nan 4.420 nan 0.000 0.278 510 P C -0.751 176.547 177.300 -0.004 0.000 1.238 510 P CA -0.551 62.365 63.100 -0.305 0.000 0.794 510 P CB 0.924 32.683 31.700 0.097 0.000 0.955 511 N N 1.910 120.647 118.700 0.062 0.000 2.497 511 N HA 0.173 4.912 4.740 -0.001 0.000 0.268 511 N C 0.089 175.646 175.510 0.079 0.000 1.171 511 N CA 0.077 53.159 53.050 0.053 0.000 0.948 511 N CB 0.073 38.548 38.487 -0.020 0.000 1.069 511 N HN 0.376 nan 8.380 nan 0.000 0.460 512 L N 0.728 122.007 121.223 0.092 0.000 2.360 512 L HA 0.392 4.732 4.340 -0.001 0.000 0.271 512 L C 1.600 178.517 176.870 0.078 0.000 1.057 512 L CA -0.424 54.501 54.840 0.142 0.000 0.803 512 L CB 1.466 43.602 42.059 0.128 0.000 1.207 512 L HN 0.650 nan 8.230 nan 0.000 0.445 513 T N -3.583 111.038 114.554 0.112 0.000 2.975 513 T HA 0.220 4.569 4.350 -0.001 0.000 0.257 513 T C 1.160 175.906 174.700 0.077 0.000 1.003 513 T CA 0.397 62.533 62.100 0.059 0.000 0.932 513 T CB 0.689 69.571 68.868 0.024 0.000 1.087 513 T HN 0.934 nan 8.240 nan 0.000 0.512 514 G N 0.977 109.838 108.800 0.102 0.000 2.184 514 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.264 514 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.264 514 G C -0.175 174.773 174.900 0.079 0.000 0.975 514 G CA 0.483 45.631 45.100 0.080 0.000 0.642 514 G HN 0.697 nan 8.290 nan 0.000 0.536 515 E N -1.475 118.785 120.200 0.101 0.000 2.450 515 E HA 0.559 4.908 4.350 -0.001 0.000 0.272 515 E C 1.094 177.767 176.600 0.122 0.000 0.967 515 E CA -0.612 55.841 56.400 0.089 0.000 0.818 515 E CB 1.369 31.110 29.700 0.068 0.000 1.401 515 E HN 1.218 nan 8.360 nan 0.000 0.450 516 G N 0.880 109.731 108.800 0.086 0.000 2.627 516 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.312 516 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.312 516 G C 0.652 175.573 174.900 0.035 0.000 1.299 516 G CA 0.543 45.690 45.100 0.078 0.000 0.989 516 G HN 0.721 nan 8.290 nan 0.000 0.547 517 A N -1.045 121.755 122.820 -0.033 0.000 2.302 517 A HA 0.619 4.938 4.320 -0.001 0.000 0.219 517 A C 0.927 178.221 177.584 -0.482 0.000 1.243 517 A CA 0.899 52.778 52.037 -0.265 0.000 0.856 517 A CB -0.247 18.527 19.000 -0.377 0.000 0.893 517 A HN 0.693 nan 8.150 nan 0.000 0.491 518 F N -0.613 119.351 119.950 0.022 0.000 2.850 518 F HA 0.289 4.815 4.527 -0.001 0.000 0.329 518 F C 1.419 177.235 175.800 0.028 0.000 1.182 518 F CA -0.291 57.728 58.000 0.031 0.000 1.270 518 F CB 0.519 39.539 39.000 0.034 0.000 0.979 518 F HN 0.064 nan 8.300 nan 0.000 0.506 519 K N 0.364 120.834 120.400 0.117 0.000 2.167 519 K HA -0.002 4.318 4.320 -0.001 0.000 0.203 519 K C -0.238 176.416 176.600 0.089 0.000 1.052 519 K CA 1.132 57.476 56.287 0.096 0.000 0.956 519 K CB 0.024 32.563 32.500 0.066 0.000 0.735 519 K HN 0.410 nan 8.250 nan 0.000 0.451 520 D N -3.080 117.365 120.400 0.074 0.000 2.639 520 D HA 0.055 4.695 4.640 -0.001 0.000 0.271 520 D C 0.577 176.898 176.300 0.035 0.000 1.254 520 D CA -0.747 53.297 54.000 0.075 0.000 0.810 520 D CB 0.970 41.821 40.800 0.085 0.000 1.351 520 D HN -0.317 nan 8.370 nan 0.000 0.427 521 V N -0.220 119.724 119.914 0.050 0.000 2.407 521 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 521 V C 1.947 177.874 176.094 -0.277 0.000 1.055 521 V CA 1.739 64.038 62.300 -0.001 0.000 1.049 521 V CB -1.043 30.889 31.823 0.181 0.000 0.662 521 V HN 0.652 nan 8.190 nan 0.000 0.455 522 Y N 1.642 121.581 120.300 -0.601 0.000 2.128 522 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 522 Y C 2.707 178.370 175.900 -0.394 0.000 1.154 522 Y CA 1.937 59.511 58.100 -0.877 0.000 1.149 522 Y CB -0.450 37.665 38.460 -0.575 0.000 0.976 522 Y HN 0.211 nan 8.280 nan 0.000 0.505 523 S N -0.460 115.052 115.700 -0.314 0.000 2.383 523 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 523 S C 2.108 176.493 174.600 -0.359 0.000 1.030 523 S CA 1.374 59.379 58.200 -0.324 0.000 1.002 523 S CB -0.699 62.423 63.200 -0.131 0.000 0.829 523 S HN 0.364 nan 8.310 nan 0.000 0.467 524 V N 1.725 121.452 119.914 -0.312 0.000 2.343 524 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 524 V C 2.251 178.275 176.094 -0.117 0.000 1.051 524 V CA 2.160 64.305 62.300 -0.257 0.000 1.036 524 V CB -0.554 31.209 31.823 -0.099 0.000 0.654 524 V HN 0.511 nan 8.190 nan 0.000 0.451 525 M N 0.658 120.139 119.600 -0.198 0.000 2.123 525 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 525 M C 1.998 178.202 176.300 -0.159 0.000 1.069 525 M CA 2.145 57.368 55.300 -0.128 0.000 1.133 525 M CB -0.460 32.060 32.600 -0.133 0.000 1.356 525 M HN 0.358 nan 8.290 nan 0.000 0.415 526 N N 0.584 119.022 118.700 -0.437 0.000 2.272 526 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 526 N C 0.968 176.367 175.510 -0.185 0.000 1.014 526 N CA 1.424 54.237 53.050 -0.396 0.000 0.870 526 N CB -0.210 37.840 38.487 -0.729 0.000 0.975 526 N HN 0.468 nan 8.380 nan 0.000 0.433 527 N N -0.779 117.829 118.700 -0.154 0.000 2.336 527 N HA -0.071 4.669 4.740 -0.001 0.000 0.189 527 N C -0.477 175.023 175.510 -0.018 0.000 1.113 527 N CA -0.084 52.908 53.050 -0.097 0.000 0.858 527 N CB 0.047 38.444 38.487 -0.150 0.000 0.970 527 N HN 0.354 nan 8.380 nan 0.000 0.471 528 W N 1.123 122.338 121.300 -0.141 0.000 2.210 528 W HA 0.078 4.738 4.660 0.000 0.000 0.330 528 W C 1.137 177.606 176.519 -0.084 0.000 1.334 528 W CA -0.111 57.179 57.345 -0.092 0.000 1.227 528 W CB 0.826 30.246 29.460 -0.067 0.000 1.178 528 W HN 0.041 nan 8.180 nan 0.000 0.560 529 G N 2.961 111.474 108.800 -0.477 0.000 2.985 529 G HA2 0.365 4.324 3.960 -0.001 0.000 0.209 529 G HA3 0.365 4.324 3.960 -0.001 0.000 0.209 529 G C -0.077 174.705 174.900 -0.197 0.000 1.165 529 G CA 0.570 45.490 45.100 -0.299 0.000 0.776 529 G HN 0.537 nan 8.290 nan 0.000 0.541 530 A N -0.088 122.669 122.820 -0.105 0.000 2.557 530 A HA 0.527 4.846 4.320 -0.001 0.000 0.292 530 A C 0.453 178.102 177.584 0.108 0.000 1.139 530 A CA -0.111 51.907 52.037 -0.033 0.000 0.665 530 A CB 0.056 19.008 19.000 -0.080 0.000 1.285 530 A HN 0.190 nan 8.150 nan 0.000 0.433 531 N N -0.921 117.762 118.700 -0.029 0.000 2.412 531 N HA 0.078 4.817 4.740 -0.001 0.000 0.184 531 N C 0.315 175.869 175.510 0.073 0.000 1.101 531 N CA 0.467 53.504 53.050 -0.021 0.000 0.881 531 N CB -0.111 38.284 38.487 -0.154 0.000 0.969 531 N HN 0.725 nan 8.380 nan 0.000 0.459 532 H N -0.879 118.248 119.070 0.095 0.000 2.710 532 H HA 0.671 5.226 4.556 -0.001 0.000 0.361 532 H C -0.553 174.813 175.328 0.064 0.000 1.175 532 H CA -1.304 54.738 56.048 -0.009 0.000 1.206 532 H CB 1.846 31.511 29.762 -0.162 0.000 1.750 532 H HN 0.312 nan 8.280 nan 0.000 0.553 533 C N -0.308 119.007 119.300 0.026 0.000 3.318 533 C HA 0.728 5.187 4.460 -0.001 0.000 0.322 533 C C -0.643 174.244 174.990 -0.172 0.000 1.398 533 C CA -0.885 58.166 59.018 0.055 0.000 1.339 533 C CB 1.283 29.000 27.740 -0.039 0.000 1.668 533 C HN 0.724 nan 8.230 nan 0.000 0.462 534 S N 0.325 115.973 115.700 -0.087 0.000 2.473 534 S HA 0.806 5.275 4.470 -0.001 0.000 0.307 534 S C -0.963 173.603 174.600 -0.056 0.000 1.094 534 S CA -0.558 57.582 58.200 -0.101 0.000 1.070 534 S CB 0.406 63.567 63.200 -0.065 0.000 1.019 534 S HN 0.671 nan 8.310 nan 0.000 0.480 535 I N 3.326 123.870 120.570 -0.044 0.000 2.377 535 I HA 0.470 4.639 4.170 -0.001 0.000 0.293 535 I C 0.105 176.243 176.117 0.035 0.000 0.987 535 I CA -0.519 60.757 61.300 -0.039 0.000 1.185 535 I CB 1.981 39.956 38.000 -0.042 0.000 1.341 535 I HN 0.530 nan 8.210 nan 0.000 0.455 536 S N 5.012 120.739 115.700 0.044 0.000 2.542 536 S HA 0.448 4.917 4.470 -0.001 0.000 0.293 536 S C -0.911 173.743 174.600 0.089 0.000 1.089 536 S CA -0.518 57.737 58.200 0.091 0.000 0.961 536 S CB 1.074 64.327 63.200 0.089 0.000 1.062 536 S HN 0.433 nan 8.310 nan 0.000 0.483 537 Y N 4.061 124.379 120.300 0.030 0.000 2.411 537 Y HA 0.480 5.030 4.550 -0.001 0.000 0.333 537 Y C 0.579 176.476 175.900 -0.005 0.000 1.186 537 Y CA 1.387 59.492 58.100 0.009 0.000 1.381 537 Y CB 0.025 38.486 38.460 0.001 0.000 1.273 537 Y HN 1.224 nan 8.280 nan 0.000 0.546 538 G N 3.572 111.679 108.800 -1.155 0.000 2.756 538 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.678 538 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.678 538 G C -1.462 173.232 174.900 -0.344 0.000 1.349 538 G CA -0.547 43.990 45.100 -0.938 0.000 0.847 538 G HN 1.055 nan 8.290 nan 0.000 0.548 539 H N 0.197 119.090 119.070 -0.294 0.000 2.724 539 H HA 0.438 4.994 4.556 -0.001 0.000 0.278 539 H C 1.374 176.634 175.328 -0.114 0.000 1.159 539 H CA -0.078 55.864 56.048 -0.177 0.000 1.254 539 H CB 0.330 29.998 29.762 -0.157 0.000 1.412 539 H HN 0.581 nan 8.280 nan 0.000 0.488 540 I N -0.560 120.030 120.570 0.034 0.000 3.877 540 I HA 0.356 4.526 4.170 -0.001 0.000 0.332 540 I C 1.603 177.724 176.117 0.005 0.000 1.525 540 I CA -0.301 61.005 61.300 0.010 0.000 1.146 540 I CB 0.506 38.513 38.000 0.011 0.000 1.137 540 I HN 0.509 nan 8.210 nan 0.000 0.424 541 G N 1.627 110.426 108.800 -0.001 0.000 2.440 541 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 541 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 541 G C 1.673 176.538 174.900 -0.058 0.000 1.154 541 G CA 1.022 46.110 45.100 -0.020 0.000 0.767 541 G HN 0.562 nan 8.290 nan 0.000 0.552 542 A N 1.042 123.833 122.820 -0.048 0.000 1.902 542 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 542 A C 2.101 179.666 177.584 -0.032 0.000 1.181 542 A CA 2.103 54.114 52.037 -0.044 0.000 0.623 542 A CB -0.387 18.601 19.000 -0.019 0.000 0.818 542 A HN 0.288 nan 8.150 nan 0.000 0.443 543 D N 0.040 120.422 120.400 -0.030 0.000 2.117 543 D HA -0.094 4.545 4.640 -0.001 0.000 0.198 543 D C 1.938 178.195 176.300 -0.072 0.000 0.982 543 D CA 0.971 54.945 54.000 -0.043 0.000 0.828 543 D CB -0.332 40.446 40.800 -0.037 0.000 0.967 543 D HN 0.451 nan 8.370 nan 0.000 0.464 544 L N 0.428 121.616 121.223 -0.058 0.000 2.093 544 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 544 L C 2.515 179.318 176.870 -0.111 0.000 1.085 544 L CA 0.549 55.344 54.840 -0.074 0.000 0.755 544 L CB -0.192 41.865 42.059 -0.003 0.000 0.904 544 L HN 0.006 nan 8.230 nan 0.000 0.435 545 I N -0.644 119.859 120.570 -0.111 0.000 2.179 545 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 545 I C 2.484 178.521 176.117 -0.133 0.000 1.088 545 I CA 1.519 62.734 61.300 -0.142 0.000 1.357 545 I CB -0.380 37.504 38.000 -0.194 0.000 1.051 545 I HN 0.252 nan 8.210 nan 0.000 0.409 546 T N 1.274 115.772 114.554 -0.095 0.000 2.708 546 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 546 T C 1.940 176.563 174.700 -0.129 0.000 1.037 546 T CA 1.398 63.451 62.100 -0.080 0.000 1.146 546 T CB -0.387 68.447 68.868 -0.056 0.000 0.865 546 T HN 0.317 nan 8.240 nan 0.000 0.435 547 L N 0.839 121.953 121.223 -0.182 0.000 2.042 547 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 547 L C 2.684 179.405 176.870 -0.249 0.000 1.076 547 L CA 1.714 56.404 54.840 -0.250 0.000 0.749 547 L CB -0.571 41.284 42.059 -0.339 0.000 0.893 547 L HN 0.259 nan 8.230 nan 0.000 0.432 548 A N -0.239 122.446 122.820 -0.225 0.000 1.902 548 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 548 A C 2.494 180.027 177.584 -0.085 0.000 1.181 548 A CA 2.084 54.029 52.037 -0.152 0.000 0.623 548 A CB -1.063 17.877 19.000 -0.100 0.000 0.818 548 A HN 0.700 nan 8.150 nan 0.000 0.443 549 S N 0.039 115.645 115.700 -0.157 0.000 2.382 549 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 549 S C 1.853 176.345 174.600 -0.180 0.000 1.027 549 S CA 1.379 59.406 58.200 -0.288 0.000 0.991 549 S CB -0.754 61.987 63.200 -0.765 0.000 0.823 549 S HN 0.481 nan 8.310 nan 0.000 0.469 550 I N 1.277 121.798 120.570 -0.081 0.000 2.286 550 I HA -0.089 4.081 4.170 -0.001 0.000 0.248 550 I C 2.020 178.157 176.117 0.033 0.000 1.115 550 I CA 1.181 62.488 61.300 0.010 0.000 1.392 550 I CB -0.311 37.690 38.000 0.003 0.000 1.065 550 I HN 0.283 nan 8.210 nan 0.000 0.418 551 L N 0.001 121.236 121.223 0.019 0.000 2.554 551 L HA 0.077 4.417 4.340 -0.001 0.000 0.226 551 L C 0.692 177.688 176.870 0.210 0.000 1.137 551 L CA 0.225 55.123 54.840 0.095 0.000 0.863 551 L CB -0.247 41.858 42.059 0.077 0.000 0.985 551 L HN 0.222 nan 8.230 nan 0.000 0.451 552 R N 0.009 120.631 120.500 0.204 0.000 3.531 552 R HA -0.150 4.189 4.340 -0.001 0.000 0.280 552 R C -0.401 176.070 176.300 0.285 0.000 1.130 552 R CA 0.442 56.707 56.100 0.275 0.000 0.757 552 R CB -2.139 28.275 30.300 0.189 0.000 1.218 552 R HN 0.290 nan 8.270 nan 0.000 0.454 553 I N 2.341 123.030 120.570 0.198 0.000 2.307 553 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 553 I C -1.578 174.535 176.117 -0.007 0.000 1.021 553 I CA -2.317 59.037 61.300 0.091 0.000 1.224 553 I CB 1.217 39.263 38.000 0.076 0.000 1.376 553 I HN -0.180 nan 8.210 nan 0.000 0.470 554 P HA 0.052 nan 4.420 nan 0.000 0.272 554 P C -0.602 176.563 177.300 -0.225 0.000 1.223 554 P CA -0.122 62.796 63.100 -0.302 0.000 0.784 554 P CB 1.355 32.566 31.700 -0.815 0.000 0.923 555 V N 4.202 124.031 119.914 -0.142 0.000 2.294 555 V HA 0.101 4.221 4.120 -0.001 0.000 0.272 555 V C 1.809 177.958 176.094 0.092 0.000 1.027 555 V CA -0.450 61.856 62.300 0.010 0.000 0.823 555 V CB 0.251 32.133 31.823 0.098 0.000 1.030 555 V HN 0.654 nan 8.190 nan 0.000 0.457 556 N N 4.742 123.495 118.700 0.089 0.000 2.457 556 N HA 0.005 4.744 4.740 -0.001 0.000 0.180 556 N C 0.257 175.857 175.510 0.150 0.000 1.050 556 N CA 0.461 53.632 53.050 0.201 0.000 0.906 556 N CB 0.798 39.380 38.487 0.157 0.000 0.968 556 N HN 0.633 nan 8.380 nan 0.000 0.445 557 M N 0.260 119.949 119.600 0.148 0.000 2.294 557 M HA 0.231 4.710 4.480 -0.001 0.000 0.280 557 M C -2.319 174.193 176.300 0.354 0.000 1.085 557 M CA -0.449 54.965 55.300 0.190 0.000 0.969 557 M CB 1.609 34.264 32.600 0.092 0.000 1.770 557 M HN 0.320 nan 8.290 nan 0.000 0.485 558 H N 1.931 121.233 119.070 0.388 0.000 3.024 558 H HA 0.499 5.054 4.556 -0.001 0.000 0.324 558 H C -1.789 173.450 175.328 -0.148 0.000 1.347 558 H CA -0.782 55.390 56.048 0.206 0.000 1.182 558 H CB 0.492 30.308 29.762 0.091 0.000 1.889 558 H HN 0.627 nan 8.280 nan 0.000 0.528 559 N N 1.517 119.991 118.700 -0.377 0.000 2.467 559 N HA 0.193 4.932 4.740 -0.001 0.000 0.278 559 N C -1.151 174.246 175.510 -0.188 0.000 1.306 559 N CA -0.355 52.283 53.050 -0.687 0.000 0.905 559 N CB 0.359 38.012 38.487 -1.391 0.000 1.236 559 N HN 0.328 nan 8.380 nan 0.000 0.509 560 V N 1.422 121.436 119.914 0.167 0.000 2.498 560 V HA 0.344 4.463 4.120 -0.001 0.000 0.279 560 V C -1.914 174.232 176.094 0.086 0.000 1.048 560 V CA -1.439 60.900 62.300 0.065 0.000 0.967 560 V CB 1.057 32.864 31.823 -0.027 0.000 0.988 560 V HN 0.147 nan 8.190 nan 0.000 0.473 561 P HA 0.021 nan 4.420 nan 0.000 0.264 561 P C 0.866 178.205 177.300 0.064 0.000 1.183 561 P CA 0.209 63.328 63.100 0.033 0.000 0.763 561 P CB 0.566 32.274 31.700 0.014 0.000 0.807 562 E N 3.172 123.419 120.200 0.079 0.000 2.171 562 E HA -0.271 4.079 4.350 -0.001 0.000 0.197 562 E C 1.454 178.098 176.600 0.073 0.000 0.997 562 E CA 1.136 57.593 56.400 0.095 0.000 0.810 562 E CB 0.088 29.842 29.700 0.089 0.000 0.738 562 E HN 0.509 nan 8.360 nan 0.000 0.467 563 E N 0.231 120.462 120.200 0.051 0.000 2.338 563 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 563 E C 1.233 177.850 176.600 0.029 0.000 1.007 563 E CA 0.779 57.202 56.400 0.039 0.000 0.849 563 E CB 0.025 29.739 29.700 0.023 0.000 0.774 563 E HN 0.116 nan 8.360 nan 0.000 0.506 564 K N 0.713 121.130 120.400 0.029 0.000 2.374 564 K HA 0.285 4.604 4.320 -0.001 0.000 0.196 564 K C 0.806 177.433 176.600 0.044 0.000 1.023 564 K CA -0.221 56.075 56.287 0.015 0.000 1.103 564 K CB 0.431 32.931 32.500 -0.000 0.000 0.848 564 K HN 0.216 nan 8.250 nan 0.000 0.528 565 I N 1.859 122.467 120.570 0.063 0.000 2.517 565 I HA -0.041 4.129 4.170 -0.001 0.000 0.285 565 I C -0.282 175.949 176.117 0.191 0.000 1.106 565 I CA -0.069 61.275 61.300 0.074 0.000 1.402 565 I CB 0.069 38.108 38.000 0.067 0.000 1.399 565 I HN -0.162 nan 8.210 nan 0.000 0.535 566 F N 7.958 127.902 119.950 -0.010 0.000 2.610 566 F HA 0.537 5.064 4.527 -0.000 0.000 0.355 566 F C -0.327 175.540 175.800 0.111 0.000 1.140 566 F CA -0.704 57.333 58.000 0.061 0.000 1.037 566 F CB 0.474 39.515 39.000 0.069 0.000 1.287 566 F HN 0.371 nan 8.300 nan 0.000 0.457 567 R N 4.371 124.741 120.500 -0.217 0.000 2.912 567 R HA 0.586 4.926 4.340 -0.001 0.000 0.262 567 R C -2.692 172.947 176.300 -1.101 0.000 1.057 567 R CA -2.212 53.481 56.100 -0.678 0.000 0.981 567 R CB 1.497 31.295 30.300 -0.836 0.000 1.201 567 R HN 0.300 nan 8.270 nan 0.000 0.484 568 P HA -0.068 nan 4.420 nan 0.000 0.268 568 P C -0.189 176.870 177.300 -0.402 0.000 1.208 568 P CA 0.367 62.706 63.100 -1.268 0.000 0.777 568 P CB 0.536 31.696 31.700 -0.900 0.000 0.875 569 D N 2.348 122.605 120.400 -0.238 0.000 2.158 569 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 569 D C 1.809 178.175 176.300 0.111 0.000 0.995 569 D CA 1.843 55.833 54.000 -0.018 0.000 0.846 569 D CB -0.311 40.490 40.800 0.001 0.000 0.941 569 D HN 0.343 nan 8.370 nan 0.000 0.456 570 A N -0.008 122.918 122.820 0.176 0.000 1.978 570 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 570 A C 2.196 180.029 177.584 0.413 0.000 1.170 570 A CA 1.015 53.214 52.037 0.270 0.000 0.636 570 A CB -1.262 17.913 19.000 0.291 0.000 0.810 570 A HN 0.530 nan 8.150 nan 0.000 0.448 571 W N 0.926 122.269 121.300 0.072 0.000 2.342 571 W HA -0.227 4.434 4.660 0.002 0.000 0.297 571 W C 2.781 179.405 176.519 0.175 0.000 1.213 571 W CA 1.641 59.061 57.345 0.125 0.000 1.251 571 W CB -0.329 29.123 29.460 -0.014 0.000 1.136 571 W HN 0.610 nan 8.180 nan 0.000 0.526 572 S N -0.383 115.504 115.700 0.312 0.000 2.447 572 S HA -0.178 4.292 4.470 -0.001 0.000 0.233 572 S C 1.613 176.283 174.600 0.117 0.000 1.006 572 S CA 0.932 59.247 58.200 0.191 0.000 0.957 572 S CB -0.510 62.771 63.200 0.136 0.000 0.773 572 S HN 0.033 nan 8.310 nan 0.000 0.507 573 M N 0.384 120.029 119.600 0.076 0.000 2.460 573 M HA 0.199 4.679 4.480 -0.001 0.000 0.263 573 M C 0.615 176.756 176.300 -0.265 0.000 1.071 573 M CA 0.780 56.008 55.300 -0.120 0.000 1.096 573 M CB -1.305 31.155 32.600 -0.233 0.000 1.408 573 M HN 0.364 nan 8.290 nan 0.000 0.463 574 F N 0.139 120.069 119.950 -0.032 0.000 2.693 574 F HA 0.452 4.978 4.527 -0.003 0.000 0.303 574 F C 1.089 176.881 175.800 -0.013 0.000 1.097 574 F CA -0.090 57.877 58.000 -0.056 0.000 1.330 574 F CB 0.226 39.140 39.000 -0.144 0.000 1.067 574 F HN 0.187 nan 8.300 nan 0.000 0.565 575 G N -0.112 108.769 108.800 0.136 0.000 2.397 575 G HA2 0.182 4.141 3.960 -0.001 0.000 0.453 575 G HA3 0.182 4.141 3.960 -0.001 0.000 0.453 575 G C 0.160 175.131 174.900 0.119 0.000 1.579 575 G CA -0.250 44.917 45.100 0.112 0.000 0.906 575 G HN 0.065 nan 8.290 nan 0.000 0.675 576 T N -1.579 113.030 114.554 0.091 0.000 2.955 576 T HA 0.257 4.607 4.350 -0.001 0.000 0.251 576 T C 1.731 176.482 174.700 0.086 0.000 1.002 576 T CA 0.868 63.024 62.100 0.093 0.000 0.970 576 T CB 0.315 69.227 68.868 0.075 0.000 1.091 576 T HN 0.469 nan 8.240 nan 0.000 0.495 577 K N 1.141 121.585 120.400 0.074 0.000 2.098 577 K HA 0.080 4.400 4.320 -0.001 0.000 0.203 577 K C 0.269 176.914 176.600 0.075 0.000 1.051 577 K CA 1.073 57.399 56.287 0.066 0.000 0.957 577 K CB 0.080 32.611 32.500 0.051 0.000 0.738 577 K HN 0.239 nan 8.250 nan 0.000 0.447 578 D N 0.714 121.164 120.400 0.084 0.000 2.458 578 D HA 0.134 4.774 4.640 -0.001 0.000 0.258 578 D C 0.735 177.110 176.300 0.126 0.000 1.134 578 D CA -0.157 53.899 54.000 0.092 0.000 0.915 578 D CB 0.514 41.358 40.800 0.075 0.000 1.028 578 D HN -0.060 nan 8.370 nan 0.000 0.508 579 L N 1.896 123.205 121.223 0.144 0.000 2.191 579 L HA -0.074 4.265 4.340 -0.001 0.000 0.212 579 L C 2.159 179.161 176.870 0.220 0.000 1.103 579 L CA 0.931 55.883 54.840 0.187 0.000 0.769 579 L CB -0.160 42.012 42.059 0.188 0.000 0.908 579 L HN 0.515 nan 8.230 nan 0.000 0.438 580 E N 0.636 120.959 120.200 0.206 0.000 2.028 580 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 580 E C 2.223 179.011 176.600 0.313 0.000 0.988 580 E CA 1.156 57.713 56.400 0.261 0.000 0.799 580 E CB -0.158 29.672 29.700 0.216 0.000 0.755 580 E HN 0.390 nan 8.360 nan 0.000 0.447 581 G N 0.671 109.592 108.800 0.201 0.000 2.422 581 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 581 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 581 G C 1.652 176.651 174.900 0.166 0.000 1.146 581 G CA 0.935 46.131 45.100 0.160 0.000 0.769 581 G HN 0.420 nan 8.290 nan 0.000 0.547 582 A N 0.782 123.696 122.820 0.156 0.000 1.930 582 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 582 A C 2.069 179.643 177.584 -0.017 0.000 1.175 582 A CA 2.145 54.254 52.037 0.120 0.000 0.627 582 A CB -0.459 18.652 19.000 0.184 0.000 0.815 582 A HN 0.364 nan 8.150 nan 0.000 0.443 583 D N -1.388 119.087 120.400 0.125 0.000 2.097 583 D HA -0.178 4.461 4.640 -0.001 0.000 0.195 583 D C 1.635 177.873 176.300 -0.103 0.000 0.989 583 D CA 1.475 55.546 54.000 0.119 0.000 0.827 583 D CB -0.331 40.607 40.800 0.230 0.000 0.966 583 D HN 0.520 nan 8.370 nan 0.000 0.456 584 Y N 0.653 120.920 120.300 -0.054 0.000 2.181 584 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 584 Y C 2.715 178.489 175.900 -0.211 0.000 1.146 584 Y CA 1.375 59.422 58.100 -0.089 0.000 1.164 584 Y CB -0.110 38.324 38.460 -0.042 0.000 0.982 584 Y HN -0.061 nan 8.280 nan 0.000 0.515 585 R N -0.526 119.909 120.500 -0.109 0.000 2.075 585 R HA -0.119 4.220 4.340 -0.001 0.000 0.232 585 R C 2.500 178.283 176.300 -0.862 0.000 1.126 585 R CA 1.109 57.035 56.100 -0.290 0.000 0.963 585 R CB -0.603 29.650 30.300 -0.077 0.000 0.858 585 R HN 0.311 nan 8.270 nan 0.000 0.435 586 A N 0.560 122.606 122.820 -1.290 0.000 1.930 586 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 586 A C 2.364 179.246 177.584 -1.171 0.000 1.175 586 A CA 1.226 52.116 52.037 -1.911 0.000 0.627 586 A CB -0.691 16.823 19.000 -2.476 0.000 0.815 586 A HN 0.423 nan 8.150 nan 0.000 0.443 587 C N -0.748 118.128 119.300 -0.708 0.000 2.440 587 C HA -0.028 4.431 4.460 -0.001 0.000 0.278 587 C C 2.686 177.552 174.990 -0.206 0.000 1.295 587 C CA 1.326 60.170 59.018 -0.290 0.000 1.738 587 C CB -0.858 26.822 27.740 -0.100 0.000 1.987 587 C HN 0.736 nan 8.230 nan 0.000 0.492 588 K N 0.889 121.154 120.400 -0.224 0.000 2.021 588 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 588 K C 1.868 178.384 176.600 -0.140 0.000 1.047 588 K CA 1.365 57.579 56.287 -0.122 0.000 0.943 588 K CB -0.043 32.413 32.500 -0.074 0.000 0.725 588 K HN 0.181 nan 8.250 nan 0.000 0.439 589 K N 0.568 120.830 120.400 -0.230 0.000 2.155 589 K HA 0.087 4.407 4.320 -0.001 0.000 0.203 589 K C 0.888 177.417 176.600 -0.118 0.000 1.052 589 K CA 0.611 56.817 56.287 -0.135 0.000 0.948 589 K CB -0.066 32.403 32.500 -0.052 0.000 0.728 589 K HN 0.111 nan 8.250 nan 0.000 0.448 590 L N 0.000 121.084 121.223 -0.232 0.000 2.949 590 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 590 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 590 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502