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 3a9s_1_B 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 0.000 177.502 177.584 -0.137 0.000 1.274 2 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 K N 1.510 121.855 120.400 -0.093 0.000 2.350 3 K HA 0.271 4.589 4.320 -0.003 0.000 0.279 3 K C -0.209 176.332 176.600 -0.098 0.000 1.027 3 K CA 0.045 56.288 56.287 -0.074 0.000 0.969 3 K CB 0.653 33.128 32.500 -0.042 0.000 0.954 3 K HN 0.634 nan 8.250 nan 0.000 0.474 4 D N 5.570 125.938 120.400 -0.054 0.000 2.371 4 D HA 0.040 4.678 4.640 -0.003 0.000 0.256 4 D C -1.555 174.751 176.300 0.010 0.000 1.193 4 D CA -1.762 52.238 54.000 -0.001 0.000 0.881 4 D CB 1.206 42.092 40.800 0.142 0.000 1.143 4 D HN 0.413 nan 8.370 nan 0.000 0.473 5 P HA -0.055 nan 4.420 nan 0.000 0.230 5 P C 0.730 178.010 177.300 -0.033 0.000 1.158 5 P CA 0.768 63.855 63.100 -0.021 0.000 0.769 5 P CB 0.620 32.295 31.700 -0.041 0.000 0.807 6 R N -2.731 117.729 120.500 -0.066 0.000 2.383 6 R HA 0.211 4.549 4.340 -0.003 0.000 0.205 6 R C 0.406 176.345 176.300 -0.602 0.000 0.875 6 R CA 0.128 56.003 56.100 -0.375 0.000 1.039 6 R CB 0.334 30.261 30.300 -0.621 0.000 1.267 6 R HN 0.206 nan 8.270 nan 0.000 0.635 7 Y N 0.062 120.426 120.300 0.106 0.000 2.567 7 Y HA 0.347 4.895 4.550 -0.003 0.000 0.333 7 Y C 0.475 176.403 175.900 0.047 0.000 1.106 7 Y CA -1.356 56.786 58.100 0.069 0.000 1.157 7 Y CB 1.089 39.592 38.460 0.072 0.000 1.277 7 Y HN -0.360 nan 8.280 nan 0.000 0.490 8 V N 2.252 122.287 119.914 0.201 0.000 2.788 8 V HA 0.326 4.444 4.120 -0.003 0.000 0.307 8 V C 0.760 176.913 176.094 0.099 0.000 1.069 8 V CA 1.064 63.431 62.300 0.111 0.000 1.173 8 V CB -0.156 31.722 31.823 0.091 0.000 0.925 8 V HN 1.073 nan 8.190 nan 0.000 0.492 9 G N 4.865 113.700 108.800 0.059 0.000 2.660 9 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.215 9 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.215 9 G C -0.610 174.303 174.900 0.022 0.000 1.345 9 G CA -0.304 44.820 45.100 0.039 0.000 0.877 9 G HN 0.751 nan 8.290 nan 0.000 0.549 10 N N -0.661 118.038 118.700 -0.002 0.000 2.443 10 N HA 0.609 5.347 4.740 -0.003 0.000 0.293 10 N C 0.299 175.761 175.510 -0.080 0.000 1.159 10 N CA -0.678 52.343 53.050 -0.047 0.000 0.904 10 N CB 1.377 39.836 38.487 -0.047 0.000 1.214 10 N HN 0.589 nan 8.380 nan 0.000 0.513 11 L N 1.616 122.713 121.223 -0.210 0.000 2.456 11 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 11 L C -1.880 174.881 176.870 -0.181 0.000 1.189 11 L CA -1.318 53.318 54.840 -0.340 0.000 0.846 11 L CB -0.055 41.381 42.059 -1.039 0.000 1.111 11 L HN 0.243 nan 8.230 nan 0.000 0.475 12 P HA 0.078 nan 4.420 nan 0.000 0.266 12 P C -1.061 176.313 177.300 0.124 0.000 1.195 12 P CA 0.106 63.235 63.100 0.049 0.000 0.768 12 P CB 0.503 32.242 31.700 0.066 0.000 0.838 13 K N 2.173 122.601 120.400 0.046 0.000 2.166 13 K HA 0.577 4.895 4.320 -0.003 0.000 0.245 13 K C -0.224 176.336 176.600 -0.067 0.000 0.967 13 K CA -0.863 55.435 56.287 0.020 0.000 0.863 13 K CB 1.472 33.956 32.500 -0.027 0.000 1.107 13 K HN 0.365 nan 8.250 nan 0.000 0.436 14 I N 1.325 121.831 120.570 -0.106 0.000 2.339 14 I HA 0.243 4.411 4.170 -0.003 0.000 0.290 14 I C 0.399 176.364 176.117 -0.253 0.000 0.994 14 I CA -0.568 60.650 61.300 -0.137 0.000 1.191 14 I CB 1.692 39.636 38.000 -0.093 0.000 1.343 14 I HN 0.630 nan 8.210 nan 0.000 0.458 15 G N 7.327 115.876 108.800 -0.417 0.000 2.348 15 G HA2 0.589 4.547 3.960 -0.003 0.000 0.312 15 G HA3 0.589 4.547 3.960 -0.003 0.000 0.312 15 G C -0.483 174.290 174.900 -0.210 0.000 1.126 15 G CA -0.377 44.203 45.100 -0.867 0.000 0.865 15 G HN 0.361 nan 8.290 nan 0.000 0.474 16 I N 1.813 122.398 120.570 0.025 0.000 2.362 16 I HA 0.370 4.538 4.170 -0.003 0.000 0.289 16 I C 0.107 176.429 176.117 0.341 0.000 0.994 16 I CA -0.850 60.563 61.300 0.190 0.000 1.158 16 I CB 1.613 39.684 38.000 0.119 0.000 1.315 16 I HN 0.441 nan 8.210 nan 0.000 0.451 17 R N 7.309 127.978 120.500 0.281 0.000 2.278 17 R HA 0.353 4.691 4.340 -0.003 0.000 0.322 17 R C -2.480 173.867 176.300 0.077 0.000 1.058 17 R CA -1.525 54.686 56.100 0.185 0.000 0.991 17 R CB 1.105 31.507 30.300 0.170 0.000 1.140 17 R HN 0.354 nan 8.270 nan 0.000 0.518 18 P HA 0.036 nan 4.420 nan 0.000 0.286 18 P C -0.415 176.816 177.300 -0.114 0.000 1.321 18 P CA -0.261 62.814 63.100 -0.042 0.000 0.790 18 P CB 1.258 32.935 31.700 -0.039 0.000 0.897 19 T N 2.363 116.807 114.554 -0.184 0.000 2.928 19 T HA 0.733 5.081 4.350 -0.003 0.000 0.284 19 T C 0.014 174.486 174.700 -0.380 0.000 1.008 19 T CA -0.765 61.149 62.100 -0.310 0.000 1.057 19 T CB 1.405 70.001 68.868 -0.453 0.000 1.018 19 T HN 0.375 nan 8.240 nan 0.000 0.493 20 I N 0.096 120.423 120.570 -0.405 0.000 3.102 20 I HA 0.350 4.518 4.170 -0.003 0.000 0.310 20 I C -1.251 174.585 176.117 -0.469 0.000 1.246 20 I CA -1.046 60.030 61.300 -0.372 0.000 0.979 20 I CB 2.377 40.228 38.000 -0.247 0.000 1.267 20 I HN 0.710 nan 8.210 nan 0.000 0.451 21 D N 2.784 122.956 120.400 -0.380 0.000 2.425 21 D HA 0.128 4.766 4.640 -0.003 0.000 0.247 21 D C 0.898 176.988 176.300 -0.351 0.000 1.147 21 D CA 0.538 54.289 54.000 -0.416 0.000 0.879 21 D CB 1.894 42.622 40.800 -0.120 0.000 1.179 21 D HN 0.740 nan 8.370 nan 0.000 0.456 22 G N 4.096 112.590 108.800 -0.509 0.000 2.534 22 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.217 22 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.217 22 G C 0.918 175.842 174.900 0.040 0.000 1.128 22 G CA -0.055 44.954 45.100 -0.153 0.000 0.784 22 G HN 0.442 nan 8.290 nan 0.000 0.542 23 R N 1.056 121.621 120.500 0.108 0.000 2.421 23 R HA 0.271 4.609 4.340 -0.003 0.000 0.305 23 R C 0.601 176.926 176.300 0.042 0.000 1.039 23 R CA 0.166 56.330 56.100 0.106 0.000 1.003 23 R CB 0.480 30.863 30.300 0.138 0.000 0.959 23 R HN 0.280 nan 8.270 nan 0.000 0.427 24 R N 1.948 122.467 120.500 0.033 0.000 2.603 24 R HA 0.286 4.624 4.340 -0.003 0.000 0.231 24 R C 0.109 176.418 176.300 0.015 0.000 1.263 24 R CA -0.969 55.138 56.100 0.012 0.000 1.102 24 R CB 0.446 30.750 30.300 0.006 0.000 1.527 24 R HN 0.386 nan 8.270 nan 0.000 0.554 25 K N -0.282 120.122 120.400 0.007 0.000 3.069 25 K HA -0.231 4.087 4.320 -0.003 0.000 0.267 25 K C 0.293 176.898 176.600 0.008 0.000 1.082 25 K CA 1.076 57.367 56.287 0.007 0.000 0.782 25 K CB -1.529 30.977 32.500 0.010 0.000 1.230 25 K HN 1.103 nan 8.250 nan 0.000 0.488 26 G N -1.733 107.070 108.800 0.006 0.000 2.467 26 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.103 26 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.103 26 G C 0.677 175.580 174.900 0.004 0.000 1.456 26 G CA -0.154 44.950 45.100 0.007 0.000 1.071 26 G HN -0.022 nan 8.290 nan 0.000 0.307 27 V N 2.109 122.031 119.914 0.013 0.000 2.220 27 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 27 V C 2.742 178.826 176.094 -0.016 0.000 1.049 27 V CA 2.910 65.215 62.300 0.009 0.000 1.003 27 V CB -0.759 31.084 31.823 0.033 0.000 0.634 27 V HN 0.506 nan 8.190 nan 0.000 0.444 28 R N 0.164 120.650 120.500 -0.024 0.000 2.096 28 R HA -0.253 4.085 4.340 -0.003 0.000 0.240 28 R C 2.260 178.532 176.300 -0.048 0.000 1.139 28 R CA 2.265 58.335 56.100 -0.051 0.000 0.952 28 R CB -0.295 29.972 30.300 -0.055 0.000 0.854 28 R HN 0.586 nan 8.270 nan 0.000 0.436 29 E N 0.046 120.227 120.200 -0.032 0.000 2.160 29 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 29 E C 1.856 178.436 176.600 -0.033 0.000 0.991 29 E CA 1.739 58.121 56.400 -0.031 0.000 0.810 29 E CB -0.040 29.648 29.700 -0.020 0.000 0.742 29 E HN 0.494 nan 8.360 nan 0.000 0.466 30 S N -0.624 115.057 115.700 -0.031 0.000 2.562 30 S HA 0.056 4.524 4.470 -0.003 0.000 0.221 30 S C 1.458 176.029 174.600 -0.049 0.000 0.975 30 S CA 0.322 58.502 58.200 -0.032 0.000 0.918 30 S CB 0.095 63.282 63.200 -0.022 0.000 0.772 30 S HN 0.187 nan 8.310 nan 0.000 0.531 31 L N 0.012 121.198 121.223 -0.061 0.000 2.817 31 L HA 0.337 4.675 4.340 -0.003 0.000 0.248 31 L C 2.176 178.988 176.870 -0.097 0.000 1.133 31 L CA -0.050 54.738 54.840 -0.087 0.000 0.935 31 L CB 0.032 42.034 42.059 -0.096 0.000 1.266 31 L HN 0.105 nan 8.230 nan 0.000 0.535 32 E N 1.058 121.211 120.200 -0.079 0.000 2.033 32 E HA -0.320 4.028 4.350 -0.003 0.000 0.199 32 E C 1.715 178.271 176.600 -0.074 0.000 1.011 32 E CA 1.825 58.180 56.400 -0.076 0.000 0.815 32 E CB 0.080 29.745 29.700 -0.058 0.000 0.755 32 E HN 0.511 nan 8.360 nan 0.000 0.451 33 E N -0.026 120.135 120.200 -0.065 0.000 2.051 33 E HA -0.139 4.209 4.350 -0.003 0.000 0.192 33 E C 2.026 178.578 176.600 -0.080 0.000 0.991 33 E CA 1.638 58.002 56.400 -0.061 0.000 0.799 33 E CB 0.081 29.751 29.700 -0.049 0.000 0.748 33 E HN 0.115 nan 8.360 nan 0.000 0.449 34 T N 0.052 114.544 114.554 -0.103 0.000 2.684 34 T HA -0.145 4.203 4.350 -0.003 0.000 0.267 34 T C 1.873 176.470 174.700 -0.172 0.000 1.036 34 T CA 1.811 63.822 62.100 -0.149 0.000 1.148 34 T CB -0.482 68.275 68.868 -0.185 0.000 0.863 34 T HN 0.245 nan 8.240 nan 0.000 0.436 35 T N 1.741 116.199 114.554 -0.159 0.000 2.737 35 T HA -0.036 4.312 4.350 -0.003 0.000 0.265 35 T C 1.968 176.602 174.700 -0.110 0.000 1.038 35 T CA 1.179 63.182 62.100 -0.162 0.000 1.144 35 T CB -0.322 68.451 68.868 -0.159 0.000 0.866 35 T HN 0.139 nan 8.240 nan 0.000 0.434 36 M N 1.847 121.398 119.600 -0.081 0.000 2.175 36 M HA 0.040 4.518 4.480 -0.003 0.000 0.264 36 M C 1.717 177.998 176.300 -0.032 0.000 1.063 36 M CA 1.406 56.679 55.300 -0.046 0.000 1.119 36 M CB -0.840 31.737 32.600 -0.037 0.000 1.377 36 M HN 0.197 nan 8.290 nan 0.000 0.415 37 N N -0.891 117.781 118.700 -0.047 0.000 2.244 37 N HA -0.151 4.587 4.740 -0.003 0.000 0.183 37 N C 1.752 177.256 175.510 -0.010 0.000 1.016 37 N CA 1.304 54.337 53.050 -0.029 0.000 0.866 37 N CB -0.162 38.299 38.487 -0.044 0.000 0.980 37 N HN 0.432 nan 8.380 nan 0.000 0.430 38 M N 0.873 120.446 119.600 -0.045 0.000 2.132 38 M HA -0.102 4.375 4.480 -0.003 0.000 0.263 38 M C 2.139 178.493 176.300 0.091 0.000 1.065 38 M CA 1.251 56.545 55.300 -0.011 0.000 1.122 38 M CB 0.012 32.509 32.600 -0.173 0.000 1.365 38 M HN 0.169 nan 8.290 nan 0.000 0.411 39 A N 0.520 123.368 122.820 0.047 0.000 1.902 39 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 39 A C 2.029 179.660 177.584 0.078 0.000 1.181 39 A CA 1.888 53.973 52.037 0.081 0.000 0.623 39 A CB -0.586 18.446 19.000 0.054 0.000 0.818 39 A HN 0.545 nan 8.150 nan 0.000 0.443 40 K N -0.299 120.131 120.400 0.049 0.000 2.147 40 K HA -0.035 4.283 4.320 -0.003 0.000 0.205 40 K C 2.235 178.863 176.600 0.047 0.000 1.049 40 K CA 1.004 57.313 56.287 0.037 0.000 0.936 40 K CB -0.290 32.222 32.500 0.020 0.000 0.722 40 K HN 0.452 nan 8.250 nan 0.000 0.446 41 A N 0.965 123.831 122.820 0.076 0.000 1.930 41 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 41 A C 2.338 179.974 177.584 0.087 0.000 1.175 41 A CA 1.225 53.316 52.037 0.090 0.000 0.627 41 A CB -0.499 18.589 19.000 0.146 0.000 0.815 41 A HN 0.060 nan 8.150 nan 0.000 0.443 42 V N -0.162 119.830 119.914 0.131 0.000 2.358 42 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 42 V C 3.054 179.164 176.094 0.027 0.000 1.047 42 V CA 1.800 64.156 62.300 0.095 0.000 1.035 42 V CB -1.205 30.722 31.823 0.174 0.000 0.658 42 V HN 0.606 nan 8.190 nan 0.000 0.452 43 A N -0.027 122.809 122.820 0.025 0.000 1.883 43 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 43 A C 2.349 179.905 177.584 -0.047 0.000 1.186 43 A CA 2.366 54.392 52.037 -0.018 0.000 0.624 43 A CB -0.534 18.460 19.000 -0.010 0.000 0.822 43 A HN 0.529 nan 8.150 nan 0.000 0.444 44 K N -0.714 119.670 120.400 -0.026 0.000 2.032 44 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 44 K C 1.969 178.535 176.600 -0.057 0.000 1.048 44 K CA 1.678 57.942 56.287 -0.039 0.000 0.927 44 K CB -0.347 32.145 32.500 -0.014 0.000 0.712 44 K HN 0.336 nan 8.250 nan 0.000 0.441 45 L N 1.628 122.824 121.223 -0.045 0.000 2.012 45 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 45 L C 2.034 178.847 176.870 -0.095 0.000 1.073 45 L CA 1.616 56.419 54.840 -0.061 0.000 0.748 45 L CB -0.347 41.674 42.059 -0.063 0.000 0.891 45 L HN 0.242 nan 8.230 nan 0.000 0.431 46 L N -0.916 120.242 121.223 -0.109 0.000 2.093 46 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 46 L C 2.436 179.146 176.870 -0.267 0.000 1.085 46 L CA 1.339 56.083 54.840 -0.161 0.000 0.755 46 L CB -0.673 41.304 42.059 -0.138 0.000 0.904 46 L HN 0.341 nan 8.230 nan 0.000 0.435 47 E N 0.166 120.216 120.200 -0.250 0.000 2.268 47 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 47 E C 1.641 177.992 176.600 -0.415 0.000 0.995 47 E CA 0.868 57.059 56.400 -0.348 0.000 0.836 47 E CB 0.089 29.658 29.700 -0.220 0.000 0.763 47 E HN 0.561 nan 8.360 nan 0.000 0.491 48 E N -0.219 119.841 120.200 -0.234 0.000 2.452 48 E HA 0.085 4.433 4.350 -0.003 0.000 0.197 48 E C 1.059 177.677 176.600 0.030 0.000 1.022 48 E CA 0.061 56.411 56.400 -0.082 0.000 0.890 48 E CB 0.387 30.078 29.700 -0.015 0.000 0.918 48 E HN 0.164 nan 8.360 nan 0.000 0.496 49 N N 0.078 118.723 118.700 -0.091 0.000 2.168 49 N HA 0.080 4.818 4.740 -0.003 0.000 0.216 49 N C -0.562 174.969 175.510 0.034 0.000 1.259 49 N CA 0.256 53.342 53.050 0.060 0.000 0.902 49 N CB 2.100 40.586 38.487 -0.002 0.000 1.079 49 N HN -0.123 nan 8.380 nan 0.000 0.507 50 V N 2.246 121.991 119.914 -0.282 0.000 2.444 50 V HA 0.497 4.615 4.120 -0.003 0.000 0.294 50 V C -1.067 174.673 176.094 -0.590 0.000 1.022 50 V CA -0.528 61.618 62.300 -0.255 0.000 0.850 50 V CB 1.126 32.790 31.823 -0.265 0.000 0.992 50 V HN -0.079 nan 8.190 nan 0.000 0.426 51 F N 2.676 122.504 119.950 -0.203 0.000 2.563 51 F HA 0.620 5.145 4.527 -0.003 0.000 0.316 51 F C 0.096 175.779 175.800 -0.194 0.000 1.076 51 F CA -1.081 56.763 58.000 -0.260 0.000 0.921 51 F CB 1.330 40.220 39.000 -0.183 0.000 1.209 51 F HN 0.350 nan 8.300 nan 0.000 0.462 52 Y N 0.507 120.838 120.300 0.052 0.000 2.335 52 Y HA -0.047 4.500 4.550 -0.004 0.000 0.348 52 Y C 1.568 177.513 175.900 0.075 0.000 1.280 52 Y CA -0.408 57.705 58.100 0.022 0.000 1.504 52 Y CB 0.296 38.703 38.460 -0.088 0.000 1.366 52 Y HN 0.713 nan 8.280 nan 0.000 0.621 53 Y N 0.249 120.723 120.300 0.291 0.000 2.465 53 Y HA -0.213 4.335 4.550 -0.004 0.000 0.289 53 Y C 1.353 177.503 175.900 0.417 0.000 1.150 53 Y CA 1.015 59.283 58.100 0.281 0.000 1.293 53 Y CB -0.504 38.116 38.460 0.268 0.000 0.977 53 Y HN 0.540 nan 8.280 nan 0.000 0.556 54 N N 0.246 118.874 118.700 -0.119 0.000 2.268 54 N HA 0.174 4.912 4.740 -0.003 0.000 0.204 54 N C 1.400 176.801 175.510 -0.183 0.000 1.124 54 N CA 0.543 53.600 53.050 0.013 0.000 0.838 54 N CB 0.231 38.574 38.487 -0.240 0.000 0.994 54 N HN 0.598 nan 8.380 nan 0.000 0.489 55 G N -0.341 108.162 108.800 -0.495 0.000 2.195 55 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.246 55 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.246 55 G C -0.237 174.460 174.900 -0.338 0.000 0.984 55 G CA 0.023 44.441 45.100 -1.136 0.000 0.633 55 G HN 0.490 nan 8.290 nan 0.000 0.525 56 Q N 1.134 120.888 119.800 -0.076 0.000 2.327 56 Q HA 0.375 4.713 4.340 -0.003 0.000 0.254 56 Q C -2.342 173.682 176.000 0.039 0.000 0.952 56 Q CA -1.573 54.265 55.803 0.059 0.000 0.884 56 Q CB 0.921 29.735 28.738 0.126 0.000 1.224 56 Q HN 0.211 nan 8.270 nan 0.000 0.422 57 P HA -0.069 nan 4.420 nan 0.000 0.269 57 P C -0.515 176.402 177.300 -0.638 0.000 1.209 57 P CA -0.101 62.642 63.100 -0.596 0.000 0.776 57 P CB 0.541 31.968 31.700 -0.454 0.000 0.876 58 V N 3.062 122.417 119.914 -0.931 0.000 3.032 58 V HA -0.039 4.079 4.120 -0.003 0.000 0.307 58 V C 0.241 176.077 176.094 -0.430 0.000 1.097 58 V CA 0.545 62.222 62.300 -1.038 0.000 1.191 58 V CB 0.037 31.419 31.823 -0.736 0.000 0.964 58 V HN 0.492 nan 8.190 nan 0.000 0.494 59 E N 4.592 124.710 120.200 -0.137 0.000 2.166 59 E HA 0.441 4.789 4.350 -0.003 0.000 0.275 59 E C -1.042 175.525 176.600 -0.056 0.000 0.941 59 E CA -0.603 55.777 56.400 -0.033 0.000 0.784 59 E CB 1.593 31.342 29.700 0.081 0.000 1.115 59 E HN 0.734 nan 8.360 nan 0.000 0.399 60 C N 2.221 121.475 119.300 -0.076 0.000 2.454 60 C HA 0.622 5.080 4.460 -0.003 0.000 0.336 60 C C -0.178 174.766 174.990 -0.077 0.000 1.189 60 C CA -0.692 58.272 59.018 -0.089 0.000 1.877 60 C CB 0.956 28.648 27.740 -0.079 0.000 2.348 60 C HN 0.460 nan 8.230 nan 0.000 0.508 61 V N 3.345 123.182 119.914 -0.129 0.000 2.483 61 V HA 0.482 4.600 4.120 -0.003 0.000 0.297 61 V C -0.310 175.774 176.094 -0.017 0.000 1.027 61 V CA -0.178 62.070 62.300 -0.087 0.000 0.855 61 V CB 1.375 33.100 31.823 -0.163 0.000 0.995 61 V HN 0.701 nan 8.190 nan 0.000 0.424 62 I N 3.439 124.072 120.570 0.104 0.000 2.460 62 I HA 0.642 4.810 4.170 -0.003 0.000 0.298 62 I C 0.875 177.146 176.117 0.256 0.000 0.989 62 I CA -0.656 60.750 61.300 0.178 0.000 1.173 62 I CB 1.837 39.893 38.000 0.094 0.000 1.338 62 I HN 0.711 nan 8.210 nan 0.000 0.456 63 A N 4.087 127.073 122.820 0.278 0.000 2.520 63 A HA -0.002 4.316 4.320 -0.003 0.000 0.235 63 A C 0.879 178.498 177.584 0.057 0.000 1.065 63 A CA -0.031 52.074 52.037 0.113 0.000 0.764 63 A CB 0.042 19.029 19.000 -0.021 0.000 1.002 63 A HN 0.819 nan 8.150 nan 0.000 0.502 64 D N -0.283 120.130 120.400 0.021 0.000 2.264 64 D HA -0.015 4.622 4.640 -0.003 0.000 0.208 64 D C 1.025 177.320 176.300 -0.009 0.000 0.966 64 D CA 2.007 56.013 54.000 0.011 0.000 0.864 64 D CB -0.018 40.784 40.800 0.003 0.000 0.933 64 D HN 0.809 nan 8.370 nan 0.000 0.499 65 T N -3.076 111.462 114.554 -0.027 0.000 2.841 65 T HA 0.407 4.755 4.350 -0.003 0.000 0.296 65 T C -0.106 174.561 174.700 -0.055 0.000 1.166 65 T CA -0.930 61.146 62.100 -0.039 0.000 1.007 65 T CB 1.465 70.305 68.868 -0.046 0.000 1.253 65 T HN -0.081 nan 8.240 nan 0.000 0.511 66 C N 1.029 120.288 119.300 -0.069 0.000 2.656 66 C HA 0.485 4.943 4.460 -0.003 0.000 0.391 66 C C 0.648 175.569 174.990 -0.114 0.000 1.300 66 C CA -0.558 58.403 59.018 -0.095 0.000 2.302 66 C CB -1.017 26.656 27.740 -0.113 0.000 2.655 66 C HN 0.716 nan 8.230 nan 0.000 0.656 67 I N 2.458 122.944 120.570 -0.141 0.000 2.306 67 I HA 0.327 4.495 4.170 -0.003 0.000 0.288 67 I C 1.155 177.142 176.117 -0.216 0.000 1.036 67 I CA 0.512 61.720 61.300 -0.153 0.000 1.221 67 I CB 0.853 38.772 38.000 -0.135 0.000 1.385 67 I HN 0.935 nan 8.210 nan 0.000 0.472 68 G N 3.932 112.612 108.800 -0.200 0.000 3.192 68 G HA2 0.552 4.510 3.960 -0.003 0.000 0.239 68 G HA3 0.552 4.510 3.960 -0.003 0.000 0.239 68 G C 0.368 175.142 174.900 -0.210 0.000 1.084 68 G CA 0.240 45.170 45.100 -0.282 0.000 0.784 68 G HN 0.738 nan 8.290 nan 0.000 0.540 69 G N -1.232 107.503 108.800 -0.109 0.000 2.619 69 G HA2 0.359 4.317 3.960 -0.003 0.000 0.305 69 G HA3 0.359 4.317 3.960 -0.003 0.000 0.305 69 G C 0.199 175.080 174.900 -0.031 0.000 1.330 69 G CA 0.400 45.485 45.100 -0.024 0.000 0.789 69 G HN 0.238 nan 8.290 nan 0.000 0.487 70 V N 0.042 119.952 119.914 -0.007 0.000 2.427 70 V HA -0.041 4.077 4.120 -0.003 0.000 0.248 70 V C 2.801 178.878 176.094 -0.028 0.000 1.051 70 V CA 3.052 65.342 62.300 -0.017 0.000 1.048 70 V CB -0.286 31.533 31.823 -0.006 0.000 0.666 70 V HN 0.705 nan 8.190 nan 0.000 0.456 71 K N 0.788 121.174 120.400 -0.024 0.000 2.026 71 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 71 K C 1.958 178.530 176.600 -0.045 0.000 1.048 71 K CA 2.326 58.596 56.287 -0.029 0.000 0.929 71 K CB -0.430 32.057 32.500 -0.021 0.000 0.713 71 K HN 0.639 nan 8.250 nan 0.000 0.439 72 E N -0.540 119.626 120.200 -0.055 0.000 2.150 72 E HA -0.089 4.259 4.350 -0.003 0.000 0.193 72 E C 1.870 178.411 176.600 -0.099 0.000 0.985 72 E CA 0.865 57.220 56.400 -0.076 0.000 0.814 72 E CB -0.113 29.538 29.700 -0.082 0.000 0.752 72 E HN 0.443 nan 8.360 nan 0.000 0.466 73 A N 1.450 124.217 122.820 -0.087 0.000 1.898 73 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 73 A C 2.387 179.908 177.584 -0.104 0.000 1.181 73 A CA 1.483 53.462 52.037 -0.097 0.000 0.620 73 A CB -0.568 18.395 19.000 -0.062 0.000 0.819 73 A HN 0.286 nan 8.150 nan 0.000 0.442 74 A N -0.039 122.737 122.820 -0.073 0.000 1.933 74 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 74 A C 1.887 179.422 177.584 -0.081 0.000 1.175 74 A CA 1.608 53.608 52.037 -0.062 0.000 0.628 74 A CB -0.503 18.475 19.000 -0.037 0.000 0.814 74 A HN 0.640 nan 8.150 nan 0.000 0.444 75 E N -0.205 119.942 120.200 -0.088 0.000 2.106 75 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 75 E C 2.265 178.772 176.600 -0.155 0.000 0.984 75 E CA 0.853 57.198 56.400 -0.091 0.000 0.806 75 E CB -0.261 29.396 29.700 -0.073 0.000 0.750 75 E HN 0.629 nan 8.360 nan 0.000 0.458 76 A N 1.549 124.219 122.820 -0.250 0.000 1.898 76 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 76 A C 2.406 179.609 177.584 -0.634 0.000 1.181 76 A CA 1.468 53.191 52.037 -0.524 0.000 0.620 76 A CB -0.567 18.083 19.000 -0.584 0.000 0.819 76 A HN 0.280 nan 8.150 nan 0.000 0.442 77 A N -0.107 122.512 122.820 -0.336 0.000 1.902 77 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 77 A C 1.981 179.538 177.584 -0.046 0.000 1.181 77 A CA 2.227 54.171 52.037 -0.156 0.000 0.623 77 A CB -0.476 18.488 19.000 -0.060 0.000 0.818 77 A HN 0.556 nan 8.150 nan 0.000 0.443 78 E N 0.321 120.489 120.200 -0.053 0.000 2.047 78 E HA -0.198 4.150 4.350 -0.003 0.000 0.191 78 E C 2.009 178.633 176.600 0.041 0.000 0.987 78 E CA 1.926 58.328 56.400 0.003 0.000 0.799 78 E CB -0.278 29.416 29.700 -0.010 0.000 0.752 78 E HN 0.593 nan 8.360 nan 0.000 0.449 79 K N -0.615 119.797 120.400 0.020 0.000 2.057 79 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 79 K C 2.183 178.954 176.600 0.284 0.000 1.049 79 K CA 1.536 57.891 56.287 0.114 0.000 0.931 79 K CB -0.402 32.158 32.500 0.099 0.000 0.714 79 K HN 0.240 nan 8.250 nan 0.000 0.440 80 F N 0.579 120.548 119.950 0.032 0.000 2.134 80 F HA -0.198 4.327 4.527 -0.004 0.000 0.299 80 F C 2.540 178.364 175.800 0.040 0.000 1.097 80 F CA 0.261 58.284 58.000 0.039 0.000 1.264 80 F CB -0.163 38.866 39.000 0.047 0.000 1.001 80 F HN 0.224 nan 8.300 nan 0.000 0.479 81 A N 0.488 123.451 122.820 0.237 0.000 1.898 81 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 81 A C 2.116 179.765 177.584 0.108 0.000 1.181 81 A CA 1.621 53.745 52.037 0.145 0.000 0.620 81 A CB -0.788 18.278 19.000 0.110 0.000 0.819 81 A HN 0.338 nan 8.150 nan 0.000 0.442 82 R N 0.094 120.658 120.500 0.105 0.000 2.115 82 R HA -0.089 4.249 4.340 -0.003 0.000 0.230 82 R C 1.042 177.385 176.300 0.071 0.000 1.111 82 R CA 1.606 57.752 56.100 0.077 0.000 0.976 82 R CB -0.130 30.212 30.300 0.069 0.000 0.870 82 R HN 0.602 nan 8.270 nan 0.000 0.445 83 E N -0.758 119.496 120.200 0.089 0.000 2.463 83 E HA 0.120 4.468 4.350 -0.003 0.000 0.193 83 E C 0.160 176.781 176.600 0.034 0.000 1.041 83 E CA 0.380 56.816 56.400 0.059 0.000 0.879 83 E CB 1.016 30.755 29.700 0.066 0.000 0.997 83 E HN 0.559 nan 8.360 nan 0.000 0.478 84 G N 1.843 110.669 108.800 0.044 0.000 2.256 84 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.272 84 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.272 84 G C 0.205 175.109 174.900 0.007 0.000 1.076 84 G CA -0.004 45.113 45.100 0.028 0.000 0.882 84 G HN 0.162 nan 8.290 nan 0.000 0.497 85 V N -0.209 119.705 119.914 -0.000 0.000 2.530 85 V HA 0.593 4.711 4.120 -0.003 0.000 0.282 85 V C 1.491 177.585 176.094 -0.001 0.000 1.048 85 V CA 1.142 63.399 62.300 -0.071 0.000 0.997 85 V CB 1.557 33.242 31.823 -0.229 0.000 0.987 85 V HN 0.773 nan 8.190 nan 0.000 0.477 86 G N 3.561 112.354 108.800 -0.012 0.000 3.274 86 G HA2 0.424 4.382 3.960 -0.003 0.000 0.250 86 G HA3 0.424 4.382 3.960 -0.003 0.000 0.250 86 G C -0.221 174.687 174.900 0.013 0.000 1.024 86 G CA 0.133 45.244 45.100 0.019 0.000 0.840 86 G HN 0.514 nan 8.290 nan 0.000 0.522 87 V N 0.779 120.690 119.914 -0.005 0.000 2.932 87 V HA 0.681 4.799 4.120 -0.003 0.000 0.307 87 V C -0.749 175.388 176.094 0.072 0.000 1.147 87 V CA -0.794 61.518 62.300 0.021 0.000 0.951 87 V CB 1.978 33.751 31.823 -0.083 0.000 1.031 87 V HN 0.333 nan 8.190 nan 0.000 0.426 88 S N 4.558 120.380 115.700 0.203 0.000 2.536 88 S HA 0.883 5.351 4.470 -0.003 0.000 0.287 88 S C -1.188 173.557 174.600 0.240 0.000 1.101 88 S CA -0.643 57.682 58.200 0.208 0.000 0.950 88 S CB 1.853 65.219 63.200 0.276 0.000 1.056 88 S HN 0.577 nan 8.310 nan 0.000 0.481 89 I N 2.362 123.051 120.570 0.198 0.000 2.499 89 I HA 0.337 4.505 4.170 -0.003 0.000 0.288 89 I C -0.433 175.790 176.117 0.176 0.000 1.048 89 I CA -0.478 60.910 61.300 0.146 0.000 1.062 89 I CB 2.540 40.638 38.000 0.164 0.000 1.238 89 I HN 0.620 nan 8.210 nan 0.000 0.426 90 T N 5.800 120.452 114.554 0.164 0.000 2.837 90 T HA 0.588 4.936 4.350 -0.003 0.000 0.285 90 T C -0.320 174.493 174.700 0.188 0.000 0.984 90 T CA -0.510 61.700 62.100 0.184 0.000 1.049 90 T CB 1.672 70.676 68.868 0.226 0.000 0.947 90 T HN 0.438 nan 8.240 nan 0.000 0.472 91 V N 0.363 120.349 119.914 0.119 0.000 2.789 91 V HA 0.999 5.117 4.120 -0.003 0.000 0.311 91 V C -0.511 175.524 176.094 -0.099 0.000 1.073 91 V CA -0.544 61.782 62.300 0.043 0.000 0.921 91 V CB 1.952 33.820 31.823 0.075 0.000 1.009 91 V HN 0.905 nan 8.190 nan 0.000 0.426 92 T N 3.768 118.204 114.554 -0.197 0.000 2.977 92 T HA 0.638 4.986 4.350 -0.003 0.000 0.345 92 T C -2.905 171.668 174.700 -0.211 0.000 1.562 92 T CA -0.130 61.830 62.100 -0.233 0.000 1.090 92 T CB 2.607 71.292 68.868 -0.306 0.000 1.383 92 T HN 0.693 nan 8.240 nan 0.000 0.484 93 P HA 0.321 nan 4.420 nan 0.000 0.291 93 P C 0.317 177.615 177.300 -0.003 0.000 1.341 93 P CA 0.056 63.091 63.100 -0.108 0.000 0.999 93 P CB -0.222 31.266 31.700 -0.354 0.000 1.501 94 C N -3.375 115.895 119.300 -0.051 0.000 3.235 94 C HA 0.645 5.103 4.460 -0.003 0.000 0.351 94 C C -0.190 174.832 174.990 0.055 0.000 1.520 94 C CA -1.312 57.717 59.018 0.018 0.000 1.474 94 C CB 0.775 28.494 27.740 -0.036 0.000 2.019 94 C HN 0.291 nan 8.230 nan 0.000 0.446 95 W N 1.068 122.346 121.300 -0.036 0.000 2.238 95 W HA 0.560 5.216 4.660 -0.007 0.000 0.321 95 W C -1.080 175.356 176.519 -0.138 0.000 1.293 95 W CA 0.011 57.365 57.345 0.015 0.000 1.204 95 W CB 1.184 30.691 29.460 0.079 0.000 1.167 95 W HN 0.889 nan 8.180 nan 0.000 0.553 96 C N 5.023 123.595 119.300 -1.213 0.000 3.080 96 C HA 0.292 4.750 4.460 -0.003 0.000 0.307 96 C C -0.337 173.960 174.990 -1.154 0.000 1.311 96 C CA -0.733 57.551 59.018 -1.223 0.000 1.533 96 C CB 1.214 28.160 27.740 -1.323 0.000 1.970 96 C HN 0.551 nan 8.230 nan 0.000 0.467 97 Y N 2.255 122.212 120.300 -0.572 0.000 2.971 97 Y HA 0.330 4.878 4.550 -0.004 0.000 0.384 97 Y C 1.579 177.383 175.900 -0.160 0.000 1.166 97 Y CA 0.296 58.207 58.100 -0.315 0.000 1.973 97 Y CB -1.342 37.048 38.460 -0.116 0.000 2.082 97 Y HN 1.098 nan 8.280 nan 0.000 0.420 98 G N 1.572 110.349 108.800 -0.037 0.000 2.679 98 G HA2 -0.522 3.436 3.960 -0.003 0.000 0.373 98 G HA3 -0.522 3.436 3.960 -0.003 0.000 0.373 98 G C 1.720 176.594 174.900 -0.043 0.000 1.114 98 G CA 2.437 47.516 45.100 -0.035 0.000 0.898 98 G HN 0.556 nan 8.290 nan 0.000 0.648 99 T N -1.307 113.211 114.554 -0.060 0.000 2.849 99 T HA -0.055 4.293 4.350 -0.003 0.000 0.270 99 T C 1.947 176.620 174.700 -0.044 0.000 1.066 99 T CA 2.188 64.236 62.100 -0.087 0.000 1.130 99 T CB -0.345 68.483 68.868 -0.068 0.000 0.864 99 T HN 0.721 nan 8.240 nan 0.000 0.481 100 E N 1.055 121.258 120.200 0.006 0.000 2.268 100 E HA -0.058 4.290 4.350 -0.003 0.000 0.195 100 E C 2.209 178.804 176.600 -0.008 0.000 0.995 100 E CA 1.496 57.907 56.400 0.019 0.000 0.836 100 E CB -0.125 29.627 29.700 0.086 0.000 0.763 100 E HN 0.868 nan 8.360 nan 0.000 0.491 101 T N -2.337 112.209 114.554 -0.013 0.000 3.054 101 T HA 0.233 4.581 4.350 -0.003 0.000 0.255 101 T C 0.781 175.492 174.700 0.018 0.000 1.035 101 T CA -0.334 61.752 62.100 -0.024 0.000 0.941 101 T CB 0.054 68.884 68.868 -0.064 0.000 1.026 101 T HN -0.129 nan 8.240 nan 0.000 0.533 102 M N 2.672 122.262 119.600 -0.017 0.000 2.250 102 M HA 0.182 4.660 4.480 -0.003 0.000 0.325 102 M C 0.137 176.476 176.300 0.065 0.000 1.084 102 M CA -0.026 55.256 55.300 -0.030 0.000 1.161 102 M CB 0.244 32.684 32.600 -0.266 0.000 1.481 102 M HN 0.058 nan 8.290 nan 0.000 0.449 103 D N 2.725 123.257 120.400 0.220 0.000 2.347 103 D HA 0.143 4.781 4.640 -0.003 0.000 0.235 103 D C 0.097 176.521 176.300 0.207 0.000 1.149 103 D CA -0.131 53.989 54.000 0.201 0.000 0.850 103 D CB 0.827 41.779 40.800 0.254 0.000 1.061 103 D HN 0.452 nan 8.370 nan 0.000 0.487 104 M N 1.819 121.479 119.600 0.101 0.000 2.494 104 M HA 0.039 4.517 4.480 -0.003 0.000 0.232 104 M C 0.207 176.533 176.300 0.042 0.000 1.137 104 M CA -0.080 55.261 55.300 0.068 0.000 1.012 104 M CB -0.567 32.044 32.600 0.019 0.000 1.567 104 M HN 0.298 nan 8.290 nan 0.000 0.486 105 D N 3.147 123.583 120.400 0.060 0.000 2.344 105 D HA 0.096 4.734 4.640 -0.003 0.000 0.253 105 D C -1.543 174.721 176.300 -0.060 0.000 1.255 105 D CA -1.702 52.304 54.000 0.009 0.000 0.894 105 D CB 1.377 42.229 40.800 0.087 0.000 1.067 105 D HN 0.112 nan 8.370 nan 0.000 0.492 106 P HA -0.069 nan 4.420 nan 0.000 0.237 106 P C 0.146 177.295 177.300 -0.250 0.000 1.178 106 P CA 0.746 63.686 63.100 -0.266 0.000 0.766 106 P CB 0.025 31.519 31.700 -0.344 0.000 0.876 107 H N -0.007 119.102 119.070 0.065 0.000 2.517 107 H HA 0.290 4.845 4.556 -0.002 0.000 0.282 107 H C 0.990 176.353 175.328 0.058 0.000 1.023 107 H CA -0.430 55.649 56.048 0.051 0.000 1.169 107 H CB -0.255 29.533 29.762 0.042 0.000 1.454 107 H HN 0.241 nan 8.280 nan 0.000 0.556 108 I N -2.959 117.692 120.570 0.135 0.000 2.582 108 I HA 0.539 4.707 4.170 -0.003 0.000 0.292 108 I C -3.086 173.109 176.117 0.129 0.000 1.066 108 I CA -3.104 58.270 61.300 0.124 0.000 1.053 108 I CB 2.778 40.858 38.000 0.134 0.000 1.241 108 I HN -0.312 nan 8.210 nan 0.000 0.421 109 P HA 0.177 nan 4.420 nan 0.000 0.268 109 P C -1.467 176.065 177.300 0.387 0.000 1.204 109 P CA -0.047 63.181 63.100 0.213 0.000 0.768 109 P CB 0.452 32.170 31.700 0.031 0.000 0.842 110 K N 1.380 122.020 120.400 0.400 0.000 2.469 110 K HA 0.910 5.228 4.320 -0.003 0.000 0.254 110 K C -1.569 174.903 176.600 -0.213 0.000 0.939 110 K CA -1.161 55.233 56.287 0.179 0.000 0.812 110 K CB 2.511 35.004 32.500 -0.012 0.000 1.301 110 K HN 0.307 nan 8.250 nan 0.000 0.433 111 A N 1.541 124.041 122.820 -0.533 0.000 2.515 111 A HA 0.750 5.068 4.320 -0.003 0.000 0.296 111 A C -1.372 176.086 177.584 -0.209 0.000 1.094 111 A CA -0.837 50.823 52.037 -0.629 0.000 0.718 111 A CB 2.030 20.189 19.000 -1.401 0.000 1.307 111 A HN 0.395 nan 8.150 nan 0.000 0.408 112 V N 0.508 120.393 119.914 -0.048 0.000 2.577 112 V HA 0.490 4.608 4.120 -0.003 0.000 0.303 112 V C -1.463 174.787 176.094 0.260 0.000 1.042 112 V CA -0.278 62.097 62.300 0.125 0.000 0.872 112 V CB 1.696 33.600 31.823 0.135 0.000 0.998 112 V HN 0.913 nan 8.190 nan 0.000 0.423 113 W N 4.504 125.866 121.300 0.104 0.000 2.318 113 W HA 0.778 5.436 4.660 -0.005 0.000 0.315 113 W C 0.220 176.860 176.519 0.201 0.000 1.033 113 W CA -1.396 56.032 57.345 0.138 0.000 1.275 113 W CB 1.487 31.013 29.460 0.110 0.000 1.250 113 W HN 0.709 nan 8.180 nan 0.000 0.421 114 G N 5.598 114.524 108.800 0.209 0.000 2.335 114 G HA2 0.358 4.316 3.960 -0.003 0.000 0.314 114 G HA3 0.358 4.316 3.960 -0.003 0.000 0.314 114 G C -1.324 173.577 174.900 0.002 0.000 1.129 114 G CA -0.766 44.378 45.100 0.074 0.000 0.912 114 G HN 0.507 nan 8.290 nan 0.000 0.443 115 F N 3.131 122.841 119.950 -0.400 0.000 2.608 115 F HA 0.098 4.622 4.527 -0.004 0.000 0.380 115 F C 0.831 176.677 175.800 0.077 0.000 1.083 115 F CA -0.405 57.433 58.000 -0.270 0.000 1.266 115 F CB 0.895 39.706 39.000 -0.314 0.000 1.076 115 F HN 0.427 nan 8.300 nan 0.000 0.574 116 N N 4.541 122.990 118.700 -0.418 0.000 3.034 116 N HA 0.257 4.995 4.740 -0.003 0.000 0.265 116 N C -0.356 174.915 175.510 -0.398 0.000 1.166 116 N CA 0.078 53.001 53.050 -0.213 0.000 1.081 116 N CB -0.018 38.242 38.487 -0.378 0.000 1.378 116 N HN 0.769 nan 8.380 nan 0.000 0.520 117 G N -0.336 108.423 108.800 -0.068 0.000 2.511 117 G HA2 0.348 4.306 3.960 -0.003 0.000 0.318 117 G HA3 0.348 4.306 3.960 -0.003 0.000 0.318 117 G C 0.831 175.819 174.900 0.147 0.000 1.210 117 G CA -0.396 44.782 45.100 0.130 0.000 0.969 117 G HN 0.340 nan 8.290 nan 0.000 0.484 118 T N -2.159 112.473 114.554 0.129 0.000 3.033 118 T HA 0.045 4.393 4.350 -0.003 0.000 0.248 118 T C 1.677 176.435 174.700 0.095 0.000 1.040 118 T CA 1.025 63.184 62.100 0.098 0.000 1.133 118 T CB -0.053 68.857 68.868 0.070 0.000 0.895 118 T HN 0.354 nan 8.240 nan 0.000 0.465 119 E N 1.221 121.482 120.200 0.101 0.000 2.118 119 E HA 0.025 4.373 4.350 -0.003 0.000 0.195 119 E C 0.727 177.373 176.600 0.078 0.000 0.992 119 E CA 1.042 57.489 56.400 0.077 0.000 0.804 119 E CB 0.025 29.766 29.700 0.067 0.000 0.741 119 E HN 0.353 nan 8.360 nan 0.000 0.458 120 R N -0.707 119.854 120.500 0.103 0.000 2.807 120 R HA 0.311 4.649 4.340 -0.003 0.000 0.276 120 R C -2.521 173.867 176.300 0.146 0.000 0.979 120 R CA -2.500 53.666 56.100 0.110 0.000 0.928 120 R CB 0.468 30.822 30.300 0.090 0.000 1.191 120 R HN -0.168 nan 8.270 nan 0.000 0.471 121 P HA 0.108 nan 4.420 nan 0.000 0.232 121 P C 0.849 178.322 177.300 0.289 0.000 1.738 121 P CA 0.179 63.405 63.100 0.210 0.000 0.948 121 P CB -0.202 31.614 31.700 0.193 0.000 1.943 122 G N 1.194 110.132 108.800 0.230 0.000 2.408 122 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 122 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 122 G C 1.415 176.454 174.900 0.233 0.000 1.150 122 G CA 0.693 45.929 45.100 0.228 0.000 0.776 122 G HN 0.397 nan 8.290 nan 0.000 0.542 123 A N -0.009 122.910 122.820 0.165 0.000 2.016 123 A HA 0.252 4.570 4.320 -0.003 0.000 0.217 123 A C 2.492 180.089 177.584 0.021 0.000 1.162 123 A CA 1.326 53.355 52.037 -0.015 0.000 0.662 123 A CB -0.227 18.646 19.000 -0.212 0.000 0.812 123 A HN 0.218 nan 8.150 nan 0.000 0.450 124 V N -1.349 118.658 119.914 0.156 0.000 2.453 124 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 124 V C 2.304 178.655 176.094 0.429 0.000 1.048 124 V CA 1.943 64.378 62.300 0.224 0.000 1.049 124 V CB -0.994 30.947 31.823 0.196 0.000 0.672 124 V HN 0.735 nan 8.190 nan 0.000 0.457 125 Y N 0.755 121.278 120.300 0.372 0.000 2.163 125 Y HA -0.217 4.332 4.550 -0.002 0.000 0.288 125 Y C 2.221 178.170 175.900 0.081 0.000 1.136 125 Y CA 1.748 59.943 58.100 0.157 0.000 1.147 125 Y CB -0.372 38.057 38.460 -0.052 0.000 0.987 125 Y HN 0.204 nan 8.280 nan 0.000 0.509 126 L N 1.081 122.305 121.223 0.001 0.000 1.990 126 L HA -0.193 4.145 4.340 -0.003 0.000 0.213 126 L C 2.452 179.249 176.870 -0.121 0.000 1.072 126 L CA 2.569 57.359 54.840 -0.084 0.000 0.755 126 L CB -1.494 40.589 42.059 0.039 0.000 0.889 126 L HN 0.288 nan 8.230 nan 0.000 0.432 127 A N -0.811 121.971 122.820 -0.064 0.000 1.930 127 A HA -0.028 4.290 4.320 -0.003 0.000 0.217 127 A C 2.420 179.985 177.584 -0.032 0.000 1.175 127 A CA 1.772 53.784 52.037 -0.042 0.000 0.627 127 A CB -1.143 17.834 19.000 -0.038 0.000 0.815 127 A HN 0.634 nan 8.150 nan 0.000 0.443 128 A N -0.848 121.968 122.820 -0.006 0.000 1.873 128 A HA -0.012 4.306 4.320 -0.003 0.000 0.215 128 A C 2.303 179.812 177.584 -0.125 0.000 1.186 128 A CA 1.734 53.787 52.037 0.026 0.000 0.616 128 A CB -1.020 18.145 19.000 0.275 0.000 0.823 128 A HN 0.665 nan 8.150 nan 0.000 0.442 129 V N -0.057 119.645 119.914 -0.353 0.000 2.548 129 V HA -0.131 3.987 4.120 -0.003 0.000 0.249 129 V C 2.353 178.379 176.094 -0.113 0.000 1.055 129 V CA 1.681 63.753 62.300 -0.381 0.000 1.065 129 V CB -0.384 31.025 31.823 -0.690 0.000 0.681 129 V HN 0.572 nan 8.190 nan 0.000 0.462 130 L N 0.012 121.232 121.223 -0.005 0.000 2.093 130 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 130 L C 2.740 179.656 176.870 0.077 0.000 1.085 130 L CA 1.498 56.417 54.840 0.132 0.000 0.755 130 L CB -0.797 41.298 42.059 0.061 0.000 0.904 130 L HN 0.412 nan 8.230 nan 0.000 0.435 131 A N 0.268 123.092 122.820 0.007 0.000 1.972 131 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 131 A C 2.379 179.952 177.584 -0.019 0.000 1.169 131 A CA 1.708 53.744 52.037 -0.001 0.000 0.635 131 A CB -1.085 17.910 19.000 -0.008 0.000 0.810 131 A HN 0.448 nan 8.150 nan 0.000 0.446 132 G N -1.710 107.045 108.800 -0.075 0.000 2.404 132 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.215 132 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.215 132 G C 1.478 176.301 174.900 -0.129 0.000 1.174 132 G CA 1.050 46.065 45.100 -0.141 0.000 0.780 132 G HN 0.574 nan 8.290 nan 0.000 0.537 133 Y N 1.338 121.620 120.300 -0.029 0.000 2.181 133 Y HA -0.140 4.407 4.550 -0.004 0.000 0.288 133 Y C 2.944 178.844 175.900 0.000 0.000 1.146 133 Y CA 1.260 59.352 58.100 -0.013 0.000 1.164 133 Y CB -0.009 38.442 38.460 -0.015 0.000 0.982 133 Y HN 0.124 nan 8.280 nan 0.000 0.515 134 N N -0.024 118.766 118.700 0.149 0.000 2.188 134 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 134 N C 1.765 177.303 175.510 0.046 0.000 1.018 134 N CA 1.243 54.348 53.050 0.091 0.000 0.858 134 N CB -0.545 37.974 38.487 0.054 0.000 0.989 134 N HN 0.468 nan 8.380 nan 0.000 0.426 135 Q N 0.791 120.601 119.800 0.018 0.000 2.167 135 Q HA 0.001 4.339 4.340 -0.003 0.000 0.202 135 Q C 1.025 177.027 176.000 0.004 0.000 0.970 135 Q CA 1.162 56.962 55.803 -0.003 0.000 0.855 135 Q CB 0.179 28.905 28.738 -0.020 0.000 0.911 135 Q HN 0.268 nan 8.270 nan 0.000 0.438 136 K N -1.191 119.215 120.400 0.011 0.000 2.426 136 K HA 0.124 4.442 4.320 -0.003 0.000 0.193 136 K C 0.627 177.251 176.600 0.041 0.000 1.028 136 K CA 0.496 56.792 56.287 0.014 0.000 1.047 136 K CB 0.629 33.125 32.500 -0.007 0.000 0.821 136 K HN 0.365 nan 8.250 nan 0.000 0.513 137 G N 1.880 110.719 108.800 0.065 0.000 2.160 137 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.244 137 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.244 137 G C -0.201 174.751 174.900 0.088 0.000 1.022 137 G CA -0.237 44.906 45.100 0.072 0.000 0.741 137 G HN 0.194 nan 8.290 nan 0.000 0.508 138 L N 0.781 122.088 121.223 0.139 0.000 2.335 138 L HA 0.340 4.678 4.340 -0.003 0.000 0.268 138 L C -2.103 174.854 176.870 0.145 0.000 1.037 138 L CA -2.124 52.813 54.840 0.163 0.000 0.895 138 L CB 1.620 43.843 42.059 0.273 0.000 1.266 138 L HN -0.132 nan 8.230 nan 0.000 0.439 139 P HA 0.054 nan 4.420 nan 0.000 0.262 139 P C -0.670 176.552 177.300 -0.131 0.000 1.182 139 P CA 0.289 63.411 63.100 0.036 0.000 0.761 139 P CB 0.796 32.568 31.700 0.120 0.000 0.795 140 A N 3.377 126.045 122.820 -0.255 0.000 2.520 140 A HA 0.659 4.977 4.320 -0.003 0.000 0.298 140 A C -1.226 176.152 177.584 -0.343 0.000 1.051 140 A CA -0.509 51.303 52.037 -0.376 0.000 0.690 140 A CB 0.770 19.254 19.000 -0.860 0.000 1.281 140 A HN 0.278 nan 8.150 nan 0.000 0.402 141 F N 1.028 120.760 119.950 -0.364 0.000 2.384 141 F HA 0.550 5.077 4.527 -0.000 0.000 0.338 141 F C 1.224 176.917 175.800 -0.178 0.000 1.103 141 F CA 0.287 58.073 58.000 -0.357 0.000 1.157 141 F CB 1.771 40.427 39.000 -0.573 0.000 1.167 141 F HN 0.651 nan 8.300 nan 0.000 0.529 142 G N 3.511 112.400 108.800 0.148 0.000 2.417 142 G HA2 0.658 4.616 3.960 -0.003 0.000 0.320 142 G HA3 0.658 4.616 3.960 -0.003 0.000 0.320 142 G C -1.108 173.990 174.900 0.330 0.000 1.204 142 G CA -0.540 44.677 45.100 0.195 0.000 0.923 142 G HN 0.583 nan 8.290 nan 0.000 0.466 143 I N 2.316 123.076 120.570 0.318 0.000 2.411 143 I HA 0.265 4.433 4.170 -0.003 0.000 0.284 143 I C -1.416 174.973 176.117 0.453 0.000 1.012 143 I CA -0.836 60.650 61.300 0.309 0.000 1.119 143 I CB 1.760 39.878 38.000 0.196 0.000 1.261 143 I HN 0.435 nan 8.210 nan 0.000 0.448 144 Y N 5.533 125.948 120.300 0.192 0.000 2.346 144 Y HA 0.664 5.213 4.550 -0.002 0.000 0.332 144 Y C 0.279 176.247 175.900 0.113 0.000 0.985 144 Y CA -1.109 57.107 58.100 0.192 0.000 1.112 144 Y CB 1.862 40.404 38.460 0.136 0.000 1.170 144 Y HN 0.565 nan 8.280 nan 0.000 0.447 145 G N 5.071 113.752 108.800 -0.198 0.000 2.483 145 G HA2 0.183 4.141 3.960 -0.003 0.000 0.248 145 G HA3 0.183 4.141 3.960 -0.003 0.000 0.248 145 G C 0.428 175.016 174.900 -0.520 0.000 1.248 145 G CA -0.351 44.577 45.100 -0.286 0.000 0.838 145 G HN 0.878 nan 8.290 nan 0.000 0.566 146 K N 0.349 120.571 120.400 -0.297 0.000 2.217 146 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 146 K C -0.418 176.054 176.600 -0.215 0.000 1.051 146 K CA 0.609 56.751 56.287 -0.242 0.000 0.952 146 K CB 0.289 32.714 32.500 -0.125 0.000 0.736 146 K HN 0.307 nan 8.250 nan 0.000 0.453 147 D N 1.859 122.140 120.400 -0.199 0.000 2.278 147 D HA 0.177 4.815 4.640 -0.003 0.000 0.245 147 D C -0.572 175.621 176.300 -0.178 0.000 1.052 147 D CA -0.623 53.288 54.000 -0.148 0.000 0.834 147 D CB 2.309 43.050 40.800 -0.098 0.000 1.194 147 D HN -0.185 nan 8.370 nan 0.000 0.481 148 V N 2.747 122.578 119.914 -0.139 0.000 2.617 148 V HA -0.082 4.036 4.120 -0.003 0.000 0.304 148 V C 0.646 176.659 176.094 -0.135 0.000 1.040 148 V CA 0.539 62.755 62.300 -0.140 0.000 1.149 148 V CB 0.189 31.977 31.823 -0.059 0.000 0.914 148 V HN 0.380 nan 8.190 nan 0.000 0.487 149 Q N 2.621 122.285 119.800 -0.228 0.000 2.301 149 Q HA 0.377 4.715 4.340 -0.003 0.000 0.267 149 Q C -0.998 175.054 176.000 0.086 0.000 1.035 149 Q CA -1.013 54.728 55.803 -0.104 0.000 0.856 149 Q CB 1.948 30.572 28.738 -0.190 0.000 1.337 149 Q HN 0.654 nan 8.270 nan 0.000 0.450 150 D N 0.988 121.493 120.400 0.174 0.000 2.362 150 D HA 0.197 4.835 4.640 -0.003 0.000 0.242 150 D C -0.290 176.196 176.300 0.309 0.000 1.132 150 D CA -0.018 54.099 54.000 0.194 0.000 0.907 150 D CB 0.740 41.611 40.800 0.117 0.000 1.195 150 D HN 0.610 nan 8.370 nan 0.000 0.429 151 A N 0.548 123.491 122.820 0.205 0.000 2.567 151 A HA 0.414 4.732 4.320 -0.003 0.000 0.240 151 A C 1.458 179.029 177.584 -0.021 0.000 1.053 151 A CA 0.688 52.774 52.037 0.082 0.000 0.755 151 A CB -0.385 18.637 19.000 0.036 0.000 0.978 151 A HN 0.859 nan 8.150 nan 0.000 0.507 152 G N 1.685 110.363 108.800 -0.204 0.000 2.179 152 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 152 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 152 G C 0.186 175.042 174.900 -0.072 0.000 0.977 152 G CA 0.423 45.425 45.100 -0.164 0.000 0.641 152 G HN 1.078 nan 8.290 nan 0.000 0.533 153 D N 1.505 121.931 120.400 0.045 0.000 2.426 153 D HA 0.265 4.903 4.640 -0.003 0.000 0.261 153 D C 2.015 178.405 176.300 0.150 0.000 1.245 153 D CA 0.995 55.093 54.000 0.163 0.000 0.917 153 D CB 0.605 41.607 40.800 0.336 0.000 1.123 153 D HN 0.439 nan 8.370 nan 0.000 0.508 154 T N 0.426 115.039 114.554 0.099 0.000 3.088 154 T HA -0.006 4.342 4.350 -0.003 0.000 0.259 154 T C 0.813 175.599 174.700 0.142 0.000 1.122 154 T CA -0.214 61.946 62.100 0.101 0.000 1.095 154 T CB 0.076 68.977 68.868 0.054 0.000 0.930 154 T HN 0.202 nan 8.240 nan 0.000 0.508 155 N N 1.953 120.738 118.700 0.141 0.000 2.497 155 N HA 0.320 5.058 4.740 -0.003 0.000 0.271 155 N C -0.543 175.064 175.510 0.160 0.000 1.142 155 N CA -0.160 52.960 53.050 0.117 0.000 0.965 155 N CB 1.109 39.645 38.487 0.081 0.000 1.077 155 N HN 0.416 nan 8.380 nan 0.000 0.462 156 I N 4.189 124.818 120.570 0.098 0.000 2.325 156 I HA 0.193 4.361 4.170 -0.003 0.000 0.291 156 I C -1.677 174.420 176.117 -0.033 0.000 1.019 156 I CA -1.801 59.521 61.300 0.037 0.000 1.302 156 I CB 1.116 39.044 38.000 -0.119 0.000 1.401 156 I HN 0.204 nan 8.210 nan 0.000 0.485 157 P HA -0.010 nan 4.420 nan 0.000 0.269 157 P C 0.361 177.594 177.300 -0.112 0.000 1.215 157 P CA -0.061 63.002 63.100 -0.062 0.000 0.780 157 P CB 1.156 32.820 31.700 -0.061 0.000 0.898 158 E N 1.866 122.012 120.200 -0.090 0.000 2.097 158 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 158 E C 1.359 177.880 176.600 -0.131 0.000 1.000 158 E CA 2.233 58.574 56.400 -0.099 0.000 0.804 158 E CB -0.625 29.033 29.700 -0.071 0.000 0.740 158 E HN 0.532 nan 8.360 nan 0.000 0.454 159 D N -0.463 119.856 120.400 -0.134 0.000 2.144 159 D HA -0.129 4.509 4.640 -0.003 0.000 0.200 159 D C 1.971 178.139 176.300 -0.220 0.000 0.978 159 D CA 1.193 55.098 54.000 -0.159 0.000 0.833 159 D CB -0.623 40.095 40.800 -0.136 0.000 0.961 159 D HN 0.253 nan 8.370 nan 0.000 0.470 160 V N 0.693 120.457 119.914 -0.251 0.000 2.379 160 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 160 V C 2.631 178.488 176.094 -0.396 0.000 1.044 160 V CA 1.542 63.610 62.300 -0.386 0.000 1.036 160 V CB -0.532 30.962 31.823 -0.549 0.000 0.664 160 V HN 0.148 nan 8.190 nan 0.000 0.453 161 K N 0.005 120.221 120.400 -0.307 0.000 2.032 161 K HA -0.270 4.048 4.320 -0.003 0.000 0.209 161 K C 2.248 178.728 176.600 -0.200 0.000 1.048 161 K CA 1.999 58.142 56.287 -0.241 0.000 0.927 161 K CB -0.207 32.193 32.500 -0.165 0.000 0.712 161 K HN 0.578 nan 8.250 nan 0.000 0.441 162 E N 1.334 121.418 120.200 -0.193 0.000 2.085 162 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 162 E C 1.684 178.148 176.600 -0.227 0.000 0.994 162 E CA 1.466 57.758 56.400 -0.179 0.000 0.801 162 E CB 0.167 29.764 29.700 -0.173 0.000 0.743 162 E HN 0.184 nan 8.360 nan 0.000 0.453 163 K N 0.122 120.323 120.400 -0.332 0.000 2.057 163 K HA -0.076 4.242 4.320 -0.003 0.000 0.206 163 K C 2.307 178.827 176.600 -0.134 0.000 1.050 163 K CA 1.029 57.037 56.287 -0.465 0.000 0.935 163 K CB -0.067 32.040 32.500 -0.654 0.000 0.715 163 K HN 0.181 nan 8.250 nan 0.000 0.439 164 L N 0.800 121.936 121.223 -0.146 0.000 2.017 164 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 164 L C 2.310 179.187 176.870 0.013 0.000 1.073 164 L CA 1.259 56.072 54.840 -0.044 0.000 0.745 164 L CB -0.349 41.617 42.059 -0.155 0.000 0.894 164 L HN 0.180 nan 8.230 nan 0.000 0.432 165 I N -0.702 119.833 120.570 -0.058 0.000 2.252 165 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 165 I C 2.797 178.885 176.117 -0.048 0.000 1.102 165 I CA 1.039 62.304 61.300 -0.058 0.000 1.385 165 I CB -0.284 37.674 38.000 -0.070 0.000 1.064 165 I HN 0.222 nan 8.210 nan 0.000 0.414 166 R N 0.904 121.387 120.500 -0.029 0.000 2.081 166 R HA -0.234 4.104 4.340 -0.003 0.000 0.235 166 R C 2.419 178.705 176.300 -0.023 0.000 1.131 166 R CA 1.755 57.849 56.100 -0.009 0.000 0.960 166 R CB -0.453 29.867 30.300 0.034 0.000 0.856 166 R HN 0.263 nan 8.270 nan 0.000 0.436 167 F N 1.027 120.922 119.950 -0.091 0.000 2.102 167 F HA -0.068 4.457 4.527 -0.004 0.000 0.298 167 F C 2.052 177.708 175.800 -0.240 0.000 1.105 167 F CA 1.506 59.334 58.000 -0.287 0.000 1.239 167 F CB -0.695 38.136 39.000 -0.283 0.000 0.991 167 F HN 0.123 nan 8.300 nan 0.000 0.474 168 A N 0.628 123.274 122.820 -0.290 0.000 1.883 168 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 168 A C 2.292 179.672 177.584 -0.340 0.000 1.186 168 A CA 2.053 53.882 52.037 -0.346 0.000 0.624 168 A CB -0.776 18.145 19.000 -0.132 0.000 0.822 168 A HN 0.490 nan 8.150 nan 0.000 0.444 169 K N -0.481 119.779 120.400 -0.234 0.000 2.057 169 K HA -0.058 4.260 4.320 -0.003 0.000 0.207 169 K C 2.345 178.815 176.600 -0.216 0.000 1.049 169 K CA 1.136 57.316 56.287 -0.178 0.000 0.931 169 K CB -0.330 32.105 32.500 -0.110 0.000 0.714 169 K HN 0.446 nan 8.250 nan 0.000 0.440 170 A N 1.214 123.863 122.820 -0.284 0.000 1.898 170 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 170 A C 2.424 179.796 177.584 -0.352 0.000 1.181 170 A CA 1.878 53.737 52.037 -0.296 0.000 0.620 170 A CB -1.123 17.690 19.000 -0.311 0.000 0.819 170 A HN 0.426 nan 8.150 nan 0.000 0.442 171 G N -0.196 108.271 108.800 -0.556 0.000 2.418 171 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.217 171 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.217 171 G C 1.484 176.217 174.900 -0.279 0.000 1.158 171 G CA 1.190 45.981 45.100 -0.517 0.000 0.771 171 G HN 0.500 nan 8.290 nan 0.000 0.545 172 L N 1.444 122.523 121.223 -0.241 0.000 2.046 172 L HA 0.165 4.503 4.340 -0.003 0.000 0.208 172 L C 3.005 179.848 176.870 -0.045 0.000 1.077 172 L CA 2.141 56.921 54.840 -0.100 0.000 0.747 172 L CB -0.787 41.226 42.059 -0.077 0.000 0.896 172 L HN 0.226 nan 8.230 nan 0.000 0.432 173 A N -1.065 121.710 122.820 -0.075 0.000 1.902 173 A HA -0.149 4.169 4.320 -0.003 0.000 0.217 173 A C 2.274 179.844 177.584 -0.023 0.000 1.181 173 A CA 2.055 54.075 52.037 -0.029 0.000 0.623 173 A CB -1.137 17.829 19.000 -0.056 0.000 0.818 173 A HN 0.311 nan 8.150 nan 0.000 0.443 174 V N -0.195 119.670 119.914 -0.080 0.000 2.295 174 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 174 V C 3.054 179.137 176.094 -0.018 0.000 1.049 174 V CA 1.961 64.226 62.300 -0.059 0.000 1.024 174 V CB -1.182 30.585 31.823 -0.092 0.000 0.648 174 V HN 0.619 nan 8.190 nan 0.000 0.447 175 A N -0.793 122.011 122.820 -0.026 0.000 1.972 175 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 175 A C 2.212 179.809 177.584 0.021 0.000 1.169 175 A CA 1.770 53.808 52.037 0.001 0.000 0.635 175 A CB -0.449 18.550 19.000 -0.003 0.000 0.810 175 A HN 0.401 nan 8.150 nan 0.000 0.446 176 M N -0.929 118.693 119.600 0.036 0.000 2.159 176 M HA -0.091 4.387 4.480 -0.003 0.000 0.263 176 M C 2.162 178.474 176.300 0.019 0.000 1.063 176 M CA 1.479 56.812 55.300 0.054 0.000 1.110 176 M CB -1.059 31.597 32.600 0.092 0.000 1.374 176 M HN 0.485 nan 8.290 nan 0.000 0.411 177 M N -0.497 119.121 119.600 0.029 0.000 2.254 177 M HA -0.083 4.395 4.480 -0.003 0.000 0.265 177 M C 0.436 176.740 176.300 0.007 0.000 1.066 177 M CA 0.702 56.017 55.300 0.025 0.000 1.123 177 M CB -0.252 32.396 32.600 0.081 0.000 1.388 177 M HN 0.043 nan 8.290 nan 0.000 0.425 178 K N 1.236 121.642 120.400 0.010 0.000 2.472 178 K HA 0.100 4.418 4.320 -0.003 0.000 0.280 178 K C 1.027 177.626 176.600 -0.001 0.000 1.028 178 K CA 0.639 56.929 56.287 0.005 0.000 1.045 178 K CB -0.034 32.470 32.500 0.007 0.000 0.902 178 K HN 0.477 nan 8.250 nan 0.000 0.478 179 G N 2.054 110.854 108.800 0.000 0.000 2.225 179 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.254 179 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.254 179 G C 0.027 174.923 174.900 -0.006 0.000 0.988 179 G CA 0.022 45.123 45.100 0.002 0.000 0.625 179 G HN 0.469 nan 8.290 nan 0.000 0.527 180 K N 0.801 121.180 120.400 -0.034 0.000 2.098 180 K HA 0.688 5.006 4.320 -0.003 0.000 0.244 180 K C 0.239 176.815 176.600 -0.040 0.000 1.014 180 K CA -0.179 56.057 56.287 -0.085 0.000 0.917 180 K CB 1.237 33.611 32.500 -0.209 0.000 1.072 180 K HN 0.209 nan 8.250 nan 0.000 0.477 181 S N 0.179 115.847 115.700 -0.054 0.000 2.638 181 S HA 0.351 4.819 4.470 -0.003 0.000 0.298 181 S C -1.065 173.504 174.600 -0.051 0.000 1.111 181 S CA -0.710 57.462 58.200 -0.047 0.000 1.027 181 S CB 0.784 63.947 63.200 -0.061 0.000 1.064 181 S HN 0.527 nan 8.310 nan 0.000 0.525 182 Y N 1.969 122.142 120.300 -0.212 0.000 2.335 182 Y HA 0.648 5.196 4.550 -0.003 0.000 0.338 182 Y C -1.166 174.545 175.900 -0.315 0.000 0.977 182 Y CA -1.182 56.762 58.100 -0.260 0.000 1.114 182 Y CB 0.760 38.919 38.460 -0.501 0.000 1.182 182 Y HN 0.516 nan 8.280 nan 0.000 0.463 183 L N 6.303 126.959 121.223 -0.944 0.000 2.265 183 L HA 0.492 4.830 4.340 -0.003 0.000 0.289 183 L C -0.519 175.842 176.870 -0.849 0.000 1.033 183 L CA -0.021 54.417 54.840 -0.671 0.000 0.814 183 L CB 1.288 43.141 42.059 -0.342 0.000 1.203 183 L HN 0.659 nan 8.230 nan 0.000 0.423 184 S N 6.433 121.829 115.700 -0.506 0.000 2.411 184 S HA 0.537 5.005 4.470 -0.003 0.000 0.294 184 S C -0.229 174.310 174.600 -0.102 0.000 1.115 184 S CA -0.565 57.515 58.200 -0.200 0.000 1.071 184 S CB -0.218 62.956 63.200 -0.043 0.000 0.967 184 S HN 0.551 nan 8.310 nan 0.000 0.488 185 I N 5.737 126.247 120.570 -0.099 0.000 2.306 185 I HA 0.554 4.722 4.170 -0.003 0.000 0.288 185 I C 0.938 176.965 176.117 -0.150 0.000 1.036 185 I CA -0.038 61.248 61.300 -0.023 0.000 1.221 185 I CB 0.439 38.522 38.000 0.139 0.000 1.385 185 I HN 0.969 nan 8.210 nan 0.000 0.472 186 G N 4.120 112.864 108.800 -0.093 0.000 2.548 186 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.208 186 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.208 186 G C -0.502 174.376 174.900 -0.035 0.000 1.308 186 G CA -0.030 44.988 45.100 -0.136 0.000 0.924 186 G HN 0.614 nan 8.290 nan 0.000 0.540 187 S N -2.595 113.081 115.700 -0.041 0.000 3.565 187 S HA 0.736 5.204 4.470 -0.003 0.000 0.242 187 S C 0.480 175.080 174.600 -0.000 0.000 1.023 187 S CA 0.472 58.678 58.200 0.011 0.000 1.300 187 S CB 0.887 64.094 63.200 0.010 0.000 1.198 187 S HN 1.499 nan 8.310 nan 0.000 0.697 188 V N 2.293 122.213 119.914 0.010 0.000 2.655 188 V HA 0.346 4.464 4.120 -0.003 0.000 0.300 188 V C 0.311 176.402 176.094 -0.005 0.000 1.044 188 V CA 0.106 62.411 62.300 0.009 0.000 1.095 188 V CB 1.102 32.931 31.823 0.011 0.000 0.952 188 V HN 0.675 nan 8.190 nan 0.000 0.485 189 S N 5.969 121.669 115.700 -0.001 0.000 2.438 189 S HA 0.481 4.949 4.470 -0.003 0.000 0.316 189 S C 0.294 174.899 174.600 0.009 0.000 1.084 189 S CA -0.601 57.598 58.200 -0.002 0.000 1.107 189 S CB -0.132 63.068 63.200 0.001 0.000 0.981 189 S HN 0.725 nan 8.310 nan 0.000 0.466 190 M N 3.786 123.389 119.600 0.006 0.000 2.169 190 M HA -0.231 4.247 4.480 -0.003 0.000 0.196 190 M C 1.017 177.317 176.300 -0.000 0.000 0.355 190 M CA 0.908 56.210 55.300 0.004 0.000 0.396 190 M CB -2.166 30.435 32.600 0.002 0.000 1.125 190 M HN 1.122 nan 8.290 nan 0.000 0.939 191 G N 0.405 109.205 108.800 -0.001 0.000 2.203 191 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.263 191 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.263 191 G C 0.026 174.918 174.900 -0.015 0.000 1.012 191 G CA 0.420 45.516 45.100 -0.006 0.000 0.749 191 G HN 0.705 nan 8.290 nan 0.000 0.512 192 I N 0.756 121.319 120.570 -0.012 0.000 2.452 192 I HA 0.306 4.474 4.170 -0.003 0.000 0.287 192 I C 1.925 178.027 176.117 -0.026 0.000 1.079 192 I CA 0.125 61.408 61.300 -0.027 0.000 1.387 192 I CB 1.004 39.000 38.000 -0.007 0.000 1.404 192 I HN 0.196 nan 8.210 nan 0.000 0.522 193 A N 5.750 128.542 122.820 -0.046 0.000 1.917 193 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 193 A C 2.216 179.772 177.584 -0.046 0.000 1.182 193 A CA 2.029 54.038 52.037 -0.047 0.000 0.633 193 A CB -0.994 17.966 19.000 -0.065 0.000 0.819 193 A HN 0.897 nan 8.150 nan 0.000 0.448 194 G N -0.573 108.195 108.800 -0.052 0.000 2.625 194 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.214 194 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.214 194 G C 1.500 176.396 174.900 -0.007 0.000 1.132 194 G CA 1.323 46.394 45.100 -0.048 0.000 0.782 194 G HN 0.884 nan 8.290 nan 0.000 0.538 195 S N -0.694 115.015 115.700 0.014 0.000 2.575 195 S HA 0.296 4.764 4.470 -0.003 0.000 0.215 195 S C 0.523 175.144 174.600 0.035 0.000 0.966 195 S CA -0.370 57.851 58.200 0.034 0.000 0.911 195 S CB 0.435 63.659 63.200 0.040 0.000 0.780 195 S HN -0.054 nan 8.310 nan 0.000 0.514 196 V N 2.699 122.627 119.914 0.024 0.000 2.498 196 V HA 0.301 4.419 4.120 -0.003 0.000 0.279 196 V C 0.028 176.162 176.094 0.066 0.000 1.048 196 V CA -0.582 61.743 62.300 0.042 0.000 0.967 196 V CB 1.389 33.225 31.823 0.022 0.000 0.988 196 V HN 0.313 nan 8.190 nan 0.000 0.473 197 V N 6.173 126.155 119.914 0.114 0.000 2.385 197 V HA 0.251 4.369 4.120 -0.003 0.000 0.269 197 V C 0.234 176.450 176.094 0.204 0.000 1.043 197 V CA -0.434 61.962 62.300 0.159 0.000 0.906 197 V CB 1.072 33.002 31.823 0.177 0.000 0.995 197 V HN 0.884 nan 8.190 nan 0.000 0.467 198 Q N 4.100 124.063 119.800 0.272 0.000 2.465 198 Q HA 0.276 4.614 4.340 -0.003 0.000 0.237 198 Q C 0.627 176.864 176.000 0.395 0.000 1.051 198 Q CA -0.310 55.643 55.803 0.249 0.000 0.874 198 Q CB 1.361 30.195 28.738 0.159 0.000 1.207 198 Q HN 0.724 nan 8.270 nan 0.000 0.508 199 E N 1.550 121.939 120.200 0.314 0.000 2.130 199 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 199 E C 0.514 177.292 176.600 0.297 0.000 0.998 199 E CA 1.167 57.758 56.400 0.317 0.000 0.806 199 E CB 0.273 30.102 29.700 0.215 0.000 0.738 199 E HN 0.545 nan 8.360 nan 0.000 0.459 200 D N 0.333 120.877 120.400 0.239 0.000 2.149 200 D HA -0.170 4.468 4.640 -0.003 0.000 0.198 200 D C 1.572 178.025 176.300 0.256 0.000 0.990 200 D CA 0.754 54.879 54.000 0.209 0.000 0.839 200 D CB -0.349 40.561 40.800 0.183 0.000 0.948 200 D HN 0.128 nan 8.370 nan 0.000 0.460 201 F N 0.510 120.541 119.950 0.135 0.000 2.075 201 F HA -0.153 4.371 4.527 -0.004 0.000 0.297 201 F C 1.983 177.791 175.800 0.013 0.000 1.113 201 F CA 1.219 59.236 58.000 0.028 0.000 1.218 201 F CB -0.669 38.168 39.000 -0.271 0.000 0.984 201 F HN -0.148 nan 8.300 nan 0.000 0.472 202 F N 0.885 120.715 119.950 -0.200 0.000 2.095 202 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 202 F C 2.824 178.519 175.800 -0.175 0.000 1.104 202 F CA 2.066 59.899 58.000 -0.278 0.000 1.232 202 F CB -1.174 37.788 39.000 -0.064 0.000 0.987 202 F HN 0.115 nan 8.300 nan 0.000 0.475 203 Q N 0.416 120.294 119.800 0.129 0.000 1.993 203 Q HA -0.199 4.139 4.340 -0.003 0.000 0.202 203 Q C 1.875 177.878 176.000 0.005 0.000 0.984 203 Q CA 1.829 57.673 55.803 0.069 0.000 0.837 203 Q CB -0.123 28.669 28.738 0.089 0.000 0.902 203 Q HN 0.323 nan 8.270 nan 0.000 0.423 204 N N -0.965 117.741 118.700 0.010 0.000 2.376 204 N HA -0.073 4.665 4.740 -0.003 0.000 0.177 204 N C 1.253 176.661 175.510 -0.170 0.000 1.024 204 N CA 0.940 53.955 53.050 -0.059 0.000 0.893 204 N CB -0.029 38.434 38.487 -0.039 0.000 0.980 204 N HN 0.339 nan 8.380 nan 0.000 0.439 205 Y N 0.476 120.646 120.300 -0.216 0.000 2.389 205 Y HA 0.262 4.812 4.550 -0.001 0.000 0.292 205 Y C 2.004 177.756 175.900 -0.247 0.000 1.117 205 Y CA 0.503 58.463 58.100 -0.233 0.000 1.195 205 Y CB 0.182 38.445 38.460 -0.329 0.000 1.076 205 Y HN -0.104 nan 8.280 nan 0.000 0.548 206 L N -1.840 119.262 121.223 -0.202 0.000 2.638 206 L HA 0.343 4.681 4.340 -0.003 0.000 0.232 206 L C 1.409 178.256 176.870 -0.039 0.000 1.099 206 L CA 0.570 55.341 54.840 -0.115 0.000 0.883 206 L CB -0.057 41.896 42.059 -0.178 0.000 1.136 206 L HN 0.321 nan 8.230 nan 0.000 0.492 207 G N 1.228 110.004 108.800 -0.040 0.000 2.198 207 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.260 207 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.260 207 G C 0.134 175.043 174.900 0.015 0.000 1.025 207 G CA 0.389 45.480 45.100 -0.013 0.000 0.769 207 G HN 0.259 nan 8.290 nan 0.000 0.507 208 M N -0.921 118.708 119.600 0.048 0.000 2.573 208 M HA 0.587 5.065 4.480 -0.003 0.000 0.309 208 M C 0.952 177.301 176.300 0.081 0.000 1.202 208 M CA -0.636 54.714 55.300 0.084 0.000 0.975 208 M CB 1.305 34.012 32.600 0.178 0.000 1.600 208 M HN 0.144 nan 8.290 nan 0.000 0.479 209 R N 0.916 121.439 120.500 0.039 0.000 2.668 209 R HA 0.471 4.809 4.340 -0.003 0.000 0.279 209 R C -0.906 175.356 176.300 -0.062 0.000 0.976 209 R CA -0.890 55.216 56.100 0.010 0.000 0.978 209 R CB 0.950 31.253 30.300 0.005 0.000 1.133 209 R HN 0.581 nan 8.270 nan 0.000 0.484 210 N N 1.832 120.483 118.700 -0.083 0.000 2.407 210 N HA 0.179 4.917 4.740 -0.003 0.000 0.277 210 N C -1.002 174.357 175.510 -0.252 0.000 0.995 210 N CA -0.321 52.580 53.050 -0.248 0.000 0.903 210 N CB 1.916 40.271 38.487 -0.219 0.000 1.218 210 N HN 0.395 nan 8.380 nan 0.000 0.487 211 E N 1.738 121.698 120.200 -0.400 0.000 2.227 211 E HA 0.428 4.776 4.350 -0.003 0.000 0.268 211 E C -0.994 175.309 176.600 -0.494 0.000 0.907 211 E CA -0.490 55.754 56.400 -0.260 0.000 0.786 211 E CB 1.876 31.492 29.700 -0.140 0.000 1.191 211 E HN 0.398 nan 8.360 nan 0.000 0.411 212 Y N -0.592 119.695 120.300 -0.021 0.000 2.477 212 Y HA 0.531 5.079 4.550 -0.004 0.000 0.347 212 Y C -0.424 175.475 175.900 -0.001 0.000 0.981 212 Y CA -0.988 57.104 58.100 -0.013 0.000 1.033 212 Y CB 2.220 40.679 38.460 -0.002 0.000 1.245 212 Y HN 0.182 nan 8.280 nan 0.000 0.455 213 V N 3.438 123.443 119.914 0.153 0.000 2.655 213 V HA 0.261 4.379 4.120 -0.003 0.000 0.301 213 V C -1.072 175.090 176.094 0.113 0.000 1.082 213 V CA -0.628 61.742 62.300 0.118 0.000 0.899 213 V CB 1.597 33.477 31.823 0.096 0.000 1.014 213 V HN 0.937 nan 8.190 nan 0.000 0.429 214 D N 5.319 125.781 120.400 0.103 0.000 2.399 214 D HA 0.142 4.780 4.640 -0.003 0.000 0.241 214 D C 1.165 177.533 176.300 0.113 0.000 1.133 214 D CA -0.279 53.773 54.000 0.086 0.000 0.890 214 D CB 1.527 42.376 40.800 0.082 0.000 1.201 214 D HN 0.660 nan 8.370 nan 0.000 0.432 215 M N 1.844 121.480 119.600 0.060 0.000 2.446 215 M HA -0.169 4.309 4.480 -0.003 0.000 0.263 215 M C 2.101 178.552 176.300 0.251 0.000 1.066 215 M CA 0.755 56.086 55.300 0.052 0.000 1.087 215 M CB -0.174 32.354 32.600 -0.121 0.000 1.406 215 M HN 0.383 nan 8.290 nan 0.000 0.459 216 S N -0.092 115.750 115.700 0.236 0.000 2.469 216 S HA -0.176 4.292 4.470 -0.003 0.000 0.238 216 S C 1.546 176.283 174.600 0.229 0.000 0.998 216 S CA 1.419 59.769 58.200 0.250 0.000 0.957 216 S CB -0.335 62.969 63.200 0.173 0.000 0.764 216 S HN 0.468 nan 8.310 nan 0.000 0.514 217 E N 1.281 121.615 120.200 0.223 0.000 2.110 217 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 217 E C 1.291 177.972 176.600 0.135 0.000 0.988 217 E CA 1.203 57.692 56.400 0.149 0.000 0.804 217 E CB -0.612 29.161 29.700 0.122 0.000 0.745 217 E HN 0.577 nan 8.360 nan 0.000 0.458 218 F N -0.408 119.546 119.950 0.007 0.000 2.234 218 F HA -0.110 4.415 4.527 -0.004 0.000 0.299 218 F C 2.243 178.083 175.800 0.068 0.000 1.087 218 F CA 0.842 58.828 58.000 -0.023 0.000 1.340 218 F CB -0.531 38.334 39.000 -0.225 0.000 1.031 218 F HN -0.035 nan 8.300 nan 0.000 0.500 219 V N 0.033 120.131 119.914 0.306 0.000 2.295 219 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 219 V C 2.554 178.721 176.094 0.122 0.000 1.049 219 V CA 2.089 64.493 62.300 0.174 0.000 1.024 219 V CB -0.667 31.266 31.823 0.185 0.000 0.648 219 V HN 0.230 nan 8.190 nan 0.000 0.447 220 R N 0.074 120.633 120.500 0.098 0.000 2.073 220 R HA -0.145 4.193 4.340 -0.003 0.000 0.234 220 R C 2.554 178.848 176.300 -0.009 0.000 1.134 220 R CA 1.585 57.713 56.100 0.046 0.000 0.952 220 R CB -0.174 30.146 30.300 0.033 0.000 0.850 220 R HN 0.425 nan 8.270 nan 0.000 0.433 221 R N -0.005 120.467 120.500 -0.047 0.000 2.115 221 R HA -0.061 4.277 4.340 -0.003 0.000 0.230 221 R C 2.326 178.642 176.300 0.026 0.000 1.111 221 R CA 1.323 57.366 56.100 -0.096 0.000 0.976 221 R CB -0.252 29.942 30.300 -0.177 0.000 0.870 221 R HN 0.332 nan 8.270 nan 0.000 0.445 222 I N 0.883 121.489 120.570 0.060 0.000 2.233 222 I HA -0.212 3.956 4.170 -0.003 0.000 0.243 222 I C 2.252 178.432 176.117 0.105 0.000 1.093 222 I CA 1.137 62.504 61.300 0.112 0.000 1.380 222 I CB -0.175 37.878 38.000 0.089 0.000 1.067 222 I HN 0.068 nan 8.210 nan 0.000 0.413 223 E N 0.739 120.985 120.200 0.077 0.000 2.110 223 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 223 E C 2.101 178.718 176.600 0.027 0.000 0.988 223 E CA 1.201 57.640 56.400 0.064 0.000 0.804 223 E CB -0.135 29.611 29.700 0.077 0.000 0.745 223 E HN 0.500 nan 8.360 nan 0.000 0.458 224 L N -0.347 120.872 121.223 -0.006 0.000 2.592 224 L HA 0.204 4.542 4.340 -0.003 0.000 0.227 224 L C 0.934 177.727 176.870 -0.128 0.000 1.127 224 L CA 0.222 55.040 54.840 -0.036 0.000 0.884 224 L CB -0.063 41.982 42.059 -0.024 0.000 1.065 224 L HN 0.140 nan 8.230 nan 0.000 0.457 225 G N 1.712 110.407 108.800 -0.175 0.000 2.295 225 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.287 225 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.287 225 G C 0.149 174.637 174.900 -0.686 0.000 1.055 225 G CA -0.137 44.659 45.100 -0.506 0.000 0.922 225 G HN 0.386 nan 8.290 nan 0.000 0.503 226 I N 1.187 121.469 120.570 -0.480 0.000 2.206 226 I HA 0.444 4.612 4.170 -0.003 0.000 0.292 226 I C 0.510 176.476 176.117 -0.252 0.000 1.156 226 I CA -0.542 60.434 61.300 -0.541 0.000 1.356 226 I CB -0.602 36.986 38.000 -0.686 0.000 1.494 226 I HN 0.400 nan 8.210 nan 0.000 0.601 227 Y N 1.201 121.379 120.300 -0.204 0.000 2.774 227 Y HA 0.316 4.864 4.550 -0.003 0.000 0.346 227 Y C -0.977 174.875 175.900 -0.079 0.000 1.222 227 Y CA -1.791 56.220 58.100 -0.149 0.000 1.088 227 Y CB 0.351 38.711 38.460 -0.168 0.000 1.354 227 Y HN 0.021 nan 8.280 nan 0.000 0.455 228 D N 1.902 122.410 120.400 0.179 0.000 2.348 228 D HA 0.152 4.790 4.640 -0.003 0.000 0.259 228 D C 0.438 176.874 176.300 0.225 0.000 1.296 228 D CA 0.255 54.328 54.000 0.122 0.000 0.931 228 D CB 0.961 41.827 40.800 0.110 0.000 1.067 228 D HN 0.694 nan 8.370 nan 0.000 0.503 229 K N 2.436 122.891 120.400 0.092 0.000 2.147 229 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 229 K C 1.628 178.349 176.600 0.200 0.000 1.049 229 K CA 0.593 56.992 56.287 0.187 0.000 0.936 229 K CB 0.256 32.769 32.500 0.022 0.000 0.722 229 K HN 0.423 nan 8.250 nan 0.000 0.446 230 E N 1.729 121.993 120.200 0.107 0.000 2.077 230 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 230 E C 1.866 178.502 176.600 0.060 0.000 0.989 230 E CA 1.357 57.799 56.400 0.071 0.000 0.800 230 E CB 0.143 29.870 29.700 0.046 0.000 0.746 230 E HN 0.360 nan 8.360 nan 0.000 0.452 231 E N -0.654 119.596 120.200 0.083 0.000 2.072 231 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 231 E C 2.205 178.770 176.600 -0.059 0.000 0.985 231 E CA 0.927 57.356 56.400 0.048 0.000 0.801 231 E CB -0.451 29.317 29.700 0.114 0.000 0.750 231 E HN 0.372 nan 8.360 nan 0.000 0.452 232 Y N 1.576 121.831 120.300 -0.075 0.000 2.114 232 Y HA -0.254 4.294 4.550 -0.003 0.000 0.282 232 Y C 2.130 177.916 175.900 -0.191 0.000 1.165 232 Y CA 2.061 60.062 58.100 -0.165 0.000 1.148 232 Y CB 0.043 38.508 38.460 0.009 0.000 0.972 232 Y HN 0.042 nan 8.280 nan 0.000 0.504 233 E N 0.571 120.611 120.200 -0.267 0.000 2.110 233 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 233 E C 2.251 178.666 176.600 -0.308 0.000 0.988 233 E CA 1.341 57.538 56.400 -0.340 0.000 0.804 233 E CB -0.311 29.331 29.700 -0.097 0.000 0.745 233 E HN 0.600 nan 8.360 nan 0.000 0.458 234 R N 0.412 120.782 120.500 -0.216 0.000 2.075 234 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 234 R C 2.359 178.518 176.300 -0.235 0.000 1.126 234 R CA 1.138 57.151 56.100 -0.144 0.000 0.963 234 R CB -0.320 29.953 30.300 -0.046 0.000 0.858 234 R HN 0.100 nan 8.270 nan 0.000 0.435 235 A N 1.396 123.870 122.820 -0.576 0.000 1.902 235 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 235 A C 2.163 179.410 177.584 -0.561 0.000 1.181 235 A CA 0.993 52.427 52.037 -1.005 0.000 0.623 235 A CB -0.561 17.240 19.000 -1.998 0.000 0.818 235 A HN 0.237 nan 8.150 nan 0.000 0.443 236 L N -0.614 120.239 121.223 -0.616 0.000 2.046 236 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 236 L C 2.687 179.350 176.870 -0.346 0.000 1.077 236 L CA 2.182 56.710 54.840 -0.521 0.000 0.747 236 L CB -0.320 41.353 42.059 -0.643 0.000 0.896 236 L HN 0.544 nan 8.230 nan 0.000 0.432 237 K N -0.760 119.488 120.400 -0.252 0.000 2.057 237 K HA -0.286 4.032 4.320 -0.003 0.000 0.207 237 K C 2.058 178.608 176.600 -0.082 0.000 1.049 237 K CA 1.980 58.175 56.287 -0.155 0.000 0.931 237 K CB -0.431 32.013 32.500 -0.094 0.000 0.714 237 K HN 0.358 nan 8.250 nan 0.000 0.440 238 W N 1.040 122.237 121.300 -0.173 0.000 2.358 238 W HA -0.219 4.439 4.660 -0.003 0.000 0.303 238 W C 1.628 178.077 176.519 -0.117 0.000 1.208 238 W CA 1.415 58.724 57.345 -0.061 0.000 1.274 238 W CB -0.254 29.274 29.460 0.113 0.000 1.138 238 W HN -0.151 nan 8.180 nan 0.000 0.515 239 V N 1.429 121.338 119.914 -0.008 0.000 2.295 239 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 239 V C 2.521 178.228 176.094 -0.646 0.000 1.049 239 V CA 2.081 64.153 62.300 -0.379 0.000 1.024 239 V CB -0.872 30.603 31.823 -0.581 0.000 0.648 239 V HN 0.047 nan 8.190 nan 0.000 0.447 240 K N 0.253 120.324 120.400 -0.549 0.000 2.147 240 K HA -0.165 4.153 4.320 -0.003 0.000 0.205 240 K C 1.964 178.337 176.600 -0.379 0.000 1.049 240 K CA 1.442 57.433 56.287 -0.494 0.000 0.936 240 K CB -0.306 31.974 32.500 -0.366 0.000 0.722 240 K HN 0.628 nan 8.250 nan 0.000 0.446 241 E N 0.077 120.066 120.200 -0.353 0.000 2.230 241 E HA 0.006 4.354 4.350 -0.003 0.000 0.192 241 E C 1.335 177.717 176.600 -0.364 0.000 0.987 241 E CA 0.442 56.660 56.400 -0.303 0.000 0.841 241 E CB 0.140 29.693 29.700 -0.245 0.000 0.783 241 E HN 0.294 nan 8.360 nan 0.000 0.481 242 N N -0.321 118.047 118.700 -0.554 0.000 2.273 242 N HA 0.064 4.802 4.740 -0.003 0.000 0.192 242 N C -0.306 174.981 175.510 -0.372 0.000 1.132 242 N CA 0.158 52.875 53.050 -0.555 0.000 0.887 242 N CB 0.893 38.770 38.487 -1.018 0.000 1.048 242 N HN 0.012 nan 8.380 nan 0.000 0.490 243 C N 3.027 122.064 119.300 -0.437 0.000 2.200 243 C HA 0.350 4.808 4.460 -0.003 0.000 0.328 243 C C 0.419 175.342 174.990 -0.111 0.000 1.148 243 C CA -1.073 57.760 59.018 -0.309 0.000 1.624 243 C CB -1.005 26.195 27.740 -0.901 0.000 2.167 243 C HN 0.100 nan 8.230 nan 0.000 0.484 244 K N 2.017 122.524 120.400 0.178 0.000 2.379 244 K HA 0.357 4.675 4.320 -0.003 0.000 0.284 244 K C -0.272 176.510 176.600 0.302 0.000 1.044 244 K CA -0.003 56.383 56.287 0.165 0.000 0.974 244 K CB 0.474 33.062 32.500 0.146 0.000 0.962 244 K HN 0.468 nan 8.250 nan 0.000 0.474 245 V N 3.401 123.437 119.914 0.203 0.000 2.406 245 V HA 0.305 4.423 4.120 -0.003 0.000 0.272 245 V C 0.909 177.133 176.094 0.218 0.000 1.043 245 V CA -0.522 61.941 62.300 0.271 0.000 0.915 245 V CB 1.049 33.010 31.823 0.230 0.000 0.988 245 V HN 0.906 nan 8.190 nan 0.000 0.466 246 G N 5.636 114.579 108.800 0.237 0.000 2.535 246 G HA2 0.563 4.521 3.960 -0.003 0.000 0.303 246 G HA3 0.563 4.521 3.960 -0.003 0.000 0.303 246 G C -2.761 172.232 174.900 0.155 0.000 1.237 246 G CA -1.545 43.657 45.100 0.170 0.000 0.986 246 G HN 0.572 nan 8.290 nan 0.000 0.494 247 P HA 0.063 nan 4.420 nan 0.000 0.266 247 P C -0.640 176.720 177.300 0.100 0.000 1.195 247 P CA 0.027 63.184 63.100 0.095 0.000 0.768 247 P CB 0.625 32.367 31.700 0.070 0.000 0.838 248 D N 2.276 122.730 120.400 0.090 0.000 2.316 248 D HA 0.060 4.698 4.640 -0.003 0.000 0.245 248 D C 0.417 176.747 176.300 0.051 0.000 1.171 248 D CA -0.040 54.009 54.000 0.081 0.000 0.856 248 D CB 0.163 41.012 40.800 0.081 0.000 1.090 248 D HN 0.098 nan 8.370 nan 0.000 0.476 249 N N 2.531 121.253 118.700 0.037 0.000 2.398 249 N HA -0.002 4.736 4.740 -0.003 0.000 0.188 249 N C -0.249 175.250 175.510 -0.019 0.000 1.122 249 N CA 0.009 53.061 53.050 0.003 0.000 0.866 249 N CB 0.072 38.549 38.487 -0.016 0.000 0.970 249 N HN 0.379 nan 8.380 nan 0.000 0.462 250 N N 1.565 120.270 118.700 0.009 0.000 2.475 250 N HA 0.069 4.807 4.740 -0.003 0.000 0.267 250 N C 0.182 175.707 175.510 0.026 0.000 1.169 250 N CA 0.161 53.218 53.050 0.012 0.000 0.947 250 N CB 0.845 39.382 38.487 0.084 0.000 1.061 250 N HN -0.023 nan 8.380 nan 0.000 0.466 251 R N 0.923 121.421 120.500 -0.004 0.000 2.549 251 R HA 0.184 4.521 4.340 -0.003 0.000 0.267 251 R C -0.508 175.866 176.300 0.123 0.000 1.045 251 R CA -0.529 55.589 56.100 0.030 0.000 1.115 251 R CB 0.317 30.605 30.300 -0.019 0.000 1.121 251 R HN 0.475 nan 8.270 nan 0.000 0.543 252 D N 0.250 120.708 120.400 0.095 0.000 2.648 252 D HA 0.190 4.828 4.640 -0.003 0.000 0.229 252 D C 1.133 177.529 176.300 0.160 0.000 1.119 252 D CA 2.361 56.421 54.000 0.100 0.000 0.850 252 D CB 0.310 41.146 40.800 0.060 0.000 1.169 252 D HN 0.658 nan 8.370 nan 0.000 0.489 253 G N 0.914 109.773 108.800 0.100 0.000 2.313 253 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.215 253 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.215 253 G C 0.758 175.577 174.900 -0.134 0.000 1.023 253 G CA -0.238 44.861 45.100 -0.001 0.000 0.626 253 G HN 0.425 nan 8.290 nan 0.000 0.503 254 F N 1.620 121.557 119.950 -0.023 0.000 2.704 254 F HA 0.457 4.981 4.527 -0.003 0.000 0.304 254 F C 1.387 177.175 175.800 -0.020 0.000 1.094 254 F CA -0.001 57.984 58.000 -0.024 0.000 1.275 254 F CB 0.595 39.577 39.000 -0.030 0.000 1.073 254 F HN -0.056 nan 8.300 nan 0.000 0.586 255 K N 1.806 122.292 120.400 0.143 0.000 2.339 255 K HA 0.269 4.587 4.320 -0.003 0.000 0.286 255 K C 0.275 176.894 176.600 0.031 0.000 1.050 255 K CA -0.210 56.124 56.287 0.079 0.000 0.956 255 K CB 0.768 33.308 32.500 0.067 0.000 0.990 255 K HN 0.056 nan 8.250 nan 0.000 0.475 256 R N 0.910 121.419 120.500 0.015 0.000 2.500 256 R HA 0.104 4.442 4.340 -0.003 0.000 0.275 256 R C 0.527 176.829 176.300 0.004 0.000 1.051 256 R CA -0.394 55.699 56.100 -0.011 0.000 1.088 256 R CB 0.872 31.148 30.300 -0.042 0.000 1.063 256 R HN 0.680 nan 8.270 nan 0.000 0.511 257 T N -2.342 112.211 114.554 -0.002 0.000 2.766 257 T HA -0.012 4.336 4.350 -0.003 0.000 0.295 257 T C 1.172 175.890 174.700 0.031 0.000 1.024 257 T CA -0.580 61.528 62.100 0.013 0.000 1.018 257 T CB 1.070 69.940 68.868 0.004 0.000 1.002 257 T HN 0.745 nan 8.240 nan 0.000 0.532 258 E N -0.055 120.169 120.200 0.040 0.000 2.110 258 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 258 E C 1.984 178.621 176.600 0.062 0.000 0.988 258 E CA 1.376 57.811 56.400 0.059 0.000 0.804 258 E CB -0.073 29.657 29.700 0.051 0.000 0.745 258 E HN 0.873 nan 8.360 nan 0.000 0.458 259 E N 0.101 120.326 120.200 0.042 0.000 2.047 259 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 259 E C 2.188 178.813 176.600 0.041 0.000 0.987 259 E CA 1.178 57.602 56.400 0.040 0.000 0.799 259 E CB 0.065 29.779 29.700 0.024 0.000 0.752 259 E HN 0.344 nan 8.360 nan 0.000 0.449 260 Q N 0.240 120.052 119.800 0.019 0.000 2.084 260 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 260 Q C 2.160 178.169 176.000 0.016 0.000 0.978 260 Q CA 1.451 57.252 55.803 -0.004 0.000 0.844 260 Q CB -0.021 28.695 28.738 -0.037 0.000 0.898 260 Q HN 0.162 nan 8.270 nan 0.000 0.426 261 K N 0.352 120.782 120.400 0.049 0.000 2.147 261 K HA -0.203 4.115 4.320 -0.003 0.000 0.205 261 K C 1.989 178.728 176.600 0.232 0.000 1.049 261 K CA 1.284 57.641 56.287 0.116 0.000 0.936 261 K CB 0.023 32.631 32.500 0.181 0.000 0.722 261 K HN 0.076 nan 8.250 nan 0.000 0.446 262 E N 1.774 122.092 120.200 0.195 0.000 2.072 262 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 262 E C 1.796 178.520 176.600 0.207 0.000 0.985 262 E CA 1.515 58.049 56.400 0.224 0.000 0.801 262 E CB 0.035 29.816 29.700 0.134 0.000 0.750 262 E HN 0.111 nan 8.360 nan 0.000 0.452 263 K N -0.112 120.367 120.400 0.132 0.000 2.148 263 K HA -0.144 4.174 4.320 -0.003 0.000 0.204 263 K C 1.218 177.890 176.600 0.119 0.000 1.050 263 K CA 1.509 57.864 56.287 0.112 0.000 0.942 263 K CB -0.060 32.477 32.500 0.061 0.000 0.724 263 K HN 0.104 nan 8.250 nan 0.000 0.446 264 D N -0.120 120.332 120.400 0.086 0.000 2.144 264 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 264 D C 1.477 177.848 176.300 0.119 0.000 0.984 264 D CA 1.052 55.064 54.000 0.020 0.000 0.834 264 D CB -0.261 40.426 40.800 -0.188 0.000 0.955 264 D HN 0.368 nan 8.370 nan 0.000 0.465 265 W N 1.441 122.859 121.300 0.197 0.000 2.379 265 W HA -0.075 4.583 4.660 -0.003 0.000 0.307 265 W C 2.517 179.010 176.519 -0.043 0.000 1.200 265 W CA 0.532 57.880 57.345 0.004 0.000 1.297 265 W CB -0.009 29.363 29.460 -0.147 0.000 1.140 265 W HN 0.005 nan 8.180 nan 0.000 0.507 266 E N 0.294 120.666 120.200 0.286 0.000 2.058 266 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 266 E C 1.922 178.646 176.600 0.208 0.000 0.997 266 E CA 1.716 58.274 56.400 0.263 0.000 0.801 266 E CB -0.509 29.340 29.700 0.249 0.000 0.746 266 E HN 0.343 nan 8.360 nan 0.000 0.450 267 I N 0.887 121.551 120.570 0.157 0.000 2.315 267 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 267 I C 2.400 178.606 176.117 0.149 0.000 1.117 267 I CA 0.659 62.036 61.300 0.130 0.000 1.404 267 I CB -0.169 37.932 38.000 0.168 0.000 1.071 267 I HN -0.000 nan 8.210 nan 0.000 0.419 268 S N 0.410 116.211 115.700 0.169 0.000 2.370 268 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 268 S C 2.088 176.850 174.600 0.269 0.000 1.033 268 S CA 1.232 59.554 58.200 0.204 0.000 1.011 268 S CB -0.229 63.066 63.200 0.158 0.000 0.852 268 S HN 0.228 nan 8.310 nan 0.000 0.457 269 V N 1.697 121.727 119.914 0.194 0.000 2.379 269 V HA -0.136 3.982 4.120 -0.003 0.000 0.245 269 V C 2.195 178.324 176.094 0.057 0.000 1.044 269 V CA 1.511 63.907 62.300 0.160 0.000 1.036 269 V CB -0.479 31.330 31.823 -0.023 0.000 0.664 269 V HN 0.421 nan 8.190 nan 0.000 0.453 270 K N -0.478 119.900 120.400 -0.037 0.000 2.097 270 K HA -0.144 4.174 4.320 -0.003 0.000 0.206 270 K C 2.159 178.642 176.600 -0.195 0.000 1.049 270 K CA 1.557 57.644 56.287 -0.333 0.000 0.933 270 K CB -0.267 31.918 32.500 -0.525 0.000 0.717 270 K HN 0.388 nan 8.250 nan 0.000 0.442 271 M N 0.313 119.904 119.600 -0.015 0.000 2.117 271 M HA -0.170 4.308 4.480 -0.003 0.000 0.262 271 M C 2.422 178.705 176.300 -0.028 0.000 1.065 271 M CA 1.617 56.954 55.300 0.062 0.000 1.114 271 M CB -0.344 32.275 32.600 0.031 0.000 1.361 271 M HN 0.224 nan 8.290 nan 0.000 0.408 272 A N 0.559 123.375 122.820 -0.006 0.000 1.877 272 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 272 A C 2.100 179.625 177.584 -0.097 0.000 1.186 272 A CA 1.415 53.421 52.037 -0.053 0.000 0.620 272 A CB -0.943 18.174 19.000 0.194 0.000 0.822 272 A HN 0.448 nan 8.150 nan 0.000 0.443 273 L N -0.689 120.508 121.223 -0.043 0.000 2.017 273 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 273 L C 2.531 179.289 176.870 -0.188 0.000 1.073 273 L CA 1.424 56.220 54.840 -0.073 0.000 0.745 273 L CB -0.592 41.422 42.059 -0.075 0.000 0.894 273 L HN 0.370 nan 8.230 nan 0.000 0.432 274 I N -0.065 120.338 120.570 -0.278 0.000 2.226 274 I HA -0.286 3.882 4.170 -0.003 0.000 0.245 274 I C 2.830 178.687 176.117 -0.434 0.000 1.100 274 I CA 1.180 62.217 61.300 -0.438 0.000 1.374 274 I CB -0.469 37.059 38.000 -0.786 0.000 1.057 274 I HN 0.206 nan 8.210 nan 0.000 0.413 275 A N 0.682 123.312 122.820 -0.316 0.000 1.877 275 A HA -0.251 4.066 4.320 -0.003 0.000 0.216 275 A C 2.475 179.899 177.584 -0.267 0.000 1.186 275 A CA 1.762 53.697 52.037 -0.171 0.000 0.620 275 A CB -0.657 18.145 19.000 -0.328 0.000 0.822 275 A HN 0.335 nan 8.150 nan 0.000 0.443 276 R N -0.477 119.787 120.500 -0.394 0.000 2.081 276 R HA -0.161 4.177 4.340 -0.003 0.000 0.235 276 R C 1.379 177.471 176.300 -0.347 0.000 1.131 276 R CA 1.794 57.574 56.100 -0.533 0.000 0.960 276 R CB -0.386 29.524 30.300 -0.649 0.000 0.856 276 R HN 0.450 nan 8.270 nan 0.000 0.436 277 D N 0.681 120.931 120.400 -0.251 0.000 2.144 277 D HA -0.161 4.477 4.640 -0.003 0.000 0.199 277 D C 1.956 178.169 176.300 -0.144 0.000 0.984 277 D CA 0.954 54.851 54.000 -0.173 0.000 0.834 277 D CB -0.110 40.601 40.800 -0.149 0.000 0.955 277 D HN 0.282 nan 8.370 nan 0.000 0.465 278 L N -0.198 120.931 121.223 -0.156 0.000 2.093 278 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 278 L C 2.514 179.350 176.870 -0.056 0.000 1.085 278 L CA 0.722 55.504 54.840 -0.098 0.000 0.755 278 L CB -0.176 41.838 42.059 -0.076 0.000 0.904 278 L HN 0.021 nan 8.230 nan 0.000 0.435 279 M N -0.925 118.637 119.600 -0.064 0.000 2.123 279 M HA -0.109 4.369 4.480 -0.003 0.000 0.263 279 M C 1.699 178.021 176.300 0.037 0.000 1.069 279 M CA 1.556 56.857 55.300 0.001 0.000 1.133 279 M CB -0.018 32.592 32.600 0.016 0.000 1.356 279 M HN 0.252 nan 8.290 nan 0.000 0.415 280 V N -3.667 116.223 119.914 -0.041 0.000 3.346 280 V HA 0.585 4.703 4.120 -0.003 0.000 0.309 280 V C 0.586 176.642 176.094 -0.063 0.000 1.457 280 V CA -0.024 62.241 62.300 -0.057 0.000 1.069 280 V CB -0.721 31.044 31.823 -0.096 0.000 0.944 280 V HN 0.581 nan 8.190 nan 0.000 0.449 281 G N 1.152 109.915 108.800 -0.061 0.000 2.782 281 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.228 281 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.228 281 G C -0.630 174.237 174.900 -0.054 0.000 1.372 281 G CA 0.121 45.192 45.100 -0.049 0.000 0.862 281 G HN 1.058 nan 8.290 nan 0.000 0.547 282 N N -0.506 118.173 118.700 -0.035 0.000 2.752 282 N HA 0.157 4.895 4.740 -0.003 0.000 0.268 282 N C 0.675 176.180 175.510 -0.008 0.000 1.190 282 N CA -0.123 52.912 53.050 -0.025 0.000 0.897 282 N CB 1.534 40.005 38.487 -0.027 0.000 1.515 282 N HN 0.783 nan 8.380 nan 0.000 0.567 283 K N 1.946 122.343 120.400 -0.005 0.000 2.211 283 K HA -0.153 4.165 4.320 -0.003 0.000 0.204 283 K C 1.469 178.074 176.600 0.009 0.000 1.047 283 K CA 1.306 57.594 56.287 0.002 0.000 0.935 283 K CB 0.276 32.776 32.500 0.000 0.000 0.728 283 K HN 0.266 nan 8.250 nan 0.000 0.452 284 K N 1.198 121.604 120.400 0.010 0.000 2.152 284 K HA -0.104 4.213 4.320 -0.003 0.000 0.206 284 K C 1.572 178.186 176.600 0.023 0.000 1.048 284 K CA 1.291 57.588 56.287 0.015 0.000 0.933 284 K CB -0.232 32.279 32.500 0.018 0.000 0.721 284 K HN 0.224 nan 8.250 nan 0.000 0.447 285 L N 0.421 121.662 121.223 0.029 0.000 2.275 285 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 285 L C 2.090 179.007 176.870 0.077 0.000 1.119 285 L CA 1.126 56.006 54.840 0.067 0.000 0.790 285 L CB -0.358 41.736 42.059 0.059 0.000 0.919 285 L HN 0.315 nan 8.230 nan 0.000 0.443 286 E N 0.523 120.745 120.200 0.038 0.000 2.047 286 E HA -0.253 4.095 4.350 -0.003 0.000 0.191 286 E C 1.956 178.557 176.600 0.002 0.000 0.987 286 E CA 1.550 57.961 56.400 0.019 0.000 0.799 286 E CB -0.057 29.649 29.700 0.009 0.000 0.752 286 E HN 0.635 nan 8.360 nan 0.000 0.449 287 E N 0.548 120.750 120.200 0.003 0.000 2.338 287 E HA -0.150 4.198 4.350 -0.003 0.000 0.197 287 E C 1.747 178.338 176.600 -0.014 0.000 1.007 287 E CA 0.792 57.188 56.400 -0.008 0.000 0.849 287 E CB -0.178 29.520 29.700 -0.003 0.000 0.774 287 E HN 0.266 nan 8.360 nan 0.000 0.506 288 M N 0.233 119.838 119.600 0.009 0.000 2.595 288 M HA 0.161 4.639 4.480 -0.003 0.000 0.248 288 M C 1.004 177.253 176.300 -0.084 0.000 1.119 288 M CA 0.851 56.163 55.300 0.021 0.000 1.079 288 M CB 0.625 33.298 32.600 0.123 0.000 1.472 288 M HN 0.413 nan 8.290 nan 0.000 0.501 289 G N 0.300 109.019 108.800 -0.135 0.000 2.132 289 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.228 289 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.228 289 G C -0.298 174.298 174.900 -0.506 0.000 1.000 289 G CA -0.441 44.476 45.100 -0.305 0.000 0.693 289 G HN 0.574 nan 8.290 nan 0.000 0.515 290 Y N 0.361 120.641 120.300 -0.035 0.000 2.480 290 Y HA 0.448 4.996 4.550 -0.003 0.000 0.356 290 Y C 1.952 177.835 175.900 -0.028 0.000 0.922 290 Y CA -0.089 57.991 58.100 -0.034 0.000 1.146 290 Y CB 0.775 39.208 38.460 -0.046 0.000 1.185 290 Y HN 0.160 nan 8.280 nan 0.000 0.624 291 G N 0.122 108.952 108.800 0.051 0.000 2.442 291 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 291 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 291 G C 1.483 176.409 174.900 0.043 0.000 1.141 291 G CA 1.169 46.290 45.100 0.034 0.000 0.763 291 G HN 0.559 nan 8.290 nan 0.000 0.554 292 E N 0.341 120.573 120.200 0.052 0.000 2.047 292 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 292 E C 2.348 178.973 176.600 0.041 0.000 0.987 292 E CA 1.248 57.674 56.400 0.043 0.000 0.799 292 E CB -0.051 29.677 29.700 0.046 0.000 0.752 292 E HN 0.426 nan 8.360 nan 0.000 0.449 293 E N 0.470 120.705 120.200 0.059 0.000 2.153 293 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 293 E C 1.799 178.402 176.600 0.005 0.000 0.988 293 E CA 1.113 57.525 56.400 0.019 0.000 0.811 293 E CB -0.244 29.455 29.700 -0.002 0.000 0.746 293 E HN 0.397 nan 8.360 nan 0.000 0.466 294 A N 0.565 123.402 122.820 0.028 0.000 2.019 294 A HA -0.159 4.159 4.320 -0.003 0.000 0.219 294 A C 2.083 179.668 177.584 0.001 0.000 1.164 294 A CA 1.011 53.056 52.037 0.013 0.000 0.644 294 A CB -0.593 18.422 19.000 0.025 0.000 0.805 294 A HN 0.207 nan 8.150 nan 0.000 0.449 295 L N -1.210 120.017 121.223 0.007 0.000 2.046 295 L HA 0.093 4.431 4.340 -0.003 0.000 0.208 295 L C 1.573 178.444 176.870 0.002 0.000 1.077 295 L CA 0.738 55.582 54.840 0.007 0.000 0.747 295 L CB -1.206 40.861 42.059 0.014 0.000 0.896 295 L HN 0.665 nan 8.230 nan 0.000 0.432 296 G N -0.358 108.438 108.800 -0.006 0.000 2.795 296 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.664 296 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.664 296 G C -0.064 174.841 174.900 0.008 0.000 1.381 296 G CA -0.478 44.616 45.100 -0.010 0.000 0.853 296 G HN 0.161 nan 8.290 nan 0.000 0.545 297 R N 0.594 121.101 120.500 0.012 0.000 2.507 297 R HA 0.169 4.507 4.340 -0.003 0.000 0.298 297 R C 1.025 177.353 176.300 0.047 0.000 0.999 297 R CA -0.066 56.042 56.100 0.015 0.000 1.082 297 R CB -0.796 29.493 30.300 -0.018 0.000 1.246 297 R HN 0.943 nan 8.270 nan 0.000 0.553 298 N N 1.238 120.002 118.700 0.105 0.000 2.714 298 N HA -0.222 4.516 4.740 -0.003 0.000 0.252 298 N C -1.147 174.483 175.510 0.199 0.000 1.014 298 N CA 0.837 54.020 53.050 0.222 0.000 0.735 298 N CB -0.535 38.047 38.487 0.158 0.000 0.924 298 N HN 0.431 nan 8.380 nan 0.000 0.540 299 A N 0.516 123.459 122.820 0.203 0.000 2.260 299 A HA 0.528 4.846 4.320 -0.003 0.000 0.308 299 A C 1.255 178.907 177.584 0.113 0.000 1.254 299 A CA -0.607 51.470 52.037 0.067 0.000 0.874 299 A CB 0.538 19.520 19.000 -0.030 0.000 1.153 299 A HN 0.520 nan 8.150 nan 0.000 0.527 300 I N 2.718 123.178 120.570 -0.184 0.000 3.578 300 I HA 0.194 4.362 4.170 -0.003 0.000 0.295 300 I C -0.138 175.965 176.117 -0.022 0.000 1.280 300 I CA 0.592 61.728 61.300 -0.272 0.000 1.347 300 I CB 0.238 37.936 38.000 -0.503 0.000 1.051 300 I HN 0.440 nan 8.210 nan 0.000 0.460 301 V N 0.332 120.251 119.914 0.009 0.000 3.077 301 V HA 0.823 4.941 4.120 -0.003 0.000 0.299 301 V C -1.456 174.544 176.094 -0.158 0.000 1.276 301 V CA 0.091 62.419 62.300 0.048 0.000 0.993 301 V CB 1.844 33.776 31.823 0.181 0.000 1.076 301 V HN 0.096 nan 8.190 nan 0.000 0.434 302 A N 3.375 126.060 122.820 -0.226 0.000 2.588 302 A HA 1.064 5.382 4.320 -0.003 0.000 0.290 302 A C -0.301 176.886 177.584 -0.661 0.000 1.136 302 A CA -0.209 51.443 52.037 -0.641 0.000 0.681 302 A CB 1.674 20.499 19.000 -0.292 0.000 1.282 302 A HN 2.192 nan 8.150 nan 0.000 0.421 303 G N -1.283 107.070 108.800 -0.745 0.000 2.690 303 G HA2 0.638 4.596 3.960 -0.003 0.000 0.293 303 G HA3 0.638 4.596 3.960 -0.003 0.000 0.293 303 G C -2.030 172.553 174.900 -0.528 0.000 1.399 303 G CA -0.434 44.289 45.100 -0.628 0.000 0.890 303 G HN 1.212 nan 8.290 nan 0.000 0.485 304 F N 1.004 120.595 119.950 -0.599 0.000 2.499 304 F HA 0.409 4.934 4.527 -0.004 0.000 0.333 304 F C 1.338 177.005 175.800 -0.222 0.000 1.138 304 F CA -0.827 56.967 58.000 -0.344 0.000 0.945 304 F CB 2.303 41.189 39.000 -0.190 0.000 1.181 304 F HN 0.610 nan 8.300 nan 0.000 0.435 305 Q N 4.583 124.013 119.800 -0.617 0.000 2.014 305 Q HA 0.015 4.353 4.340 -0.003 0.000 0.207 305 Q C 1.637 177.409 176.000 -0.380 0.000 0.993 305 Q CA 2.476 58.032 55.803 -0.411 0.000 0.850 305 Q CB -0.378 28.152 28.738 -0.346 0.000 0.916 305 Q HN 1.136 nan 8.270 nan 0.000 0.417 306 G N 0.139 108.501 108.800 -0.730 0.000 2.889 306 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.308 306 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.308 306 G C -0.478 174.479 174.900 0.094 0.000 1.248 306 G CA 0.456 45.472 45.100 -0.141 0.000 0.982 306 G HN 0.541 nan 8.290 nan 0.000 0.571 307 Q N 0.843 120.724 119.800 0.135 0.000 2.364 307 Q HA 0.478 4.816 4.340 -0.003 0.000 0.267 307 Q C 1.381 177.411 176.000 0.049 0.000 0.999 307 Q CA -0.270 55.603 55.803 0.116 0.000 0.886 307 Q CB 0.865 29.646 28.738 0.072 0.000 1.243 307 Q HN 0.447 nan 8.270 nan 0.000 0.415 308 R N 1.663 122.194 120.500 0.052 0.000 2.206 308 R HA -0.032 4.306 4.340 -0.003 0.000 0.198 308 R C 1.633 177.999 176.300 0.111 0.000 0.986 308 R CA 0.623 56.768 56.100 0.074 0.000 1.029 308 R CB 0.254 30.581 30.300 0.044 0.000 0.966 308 R HN 0.662 nan 8.270 nan 0.000 0.487 309 Q N -0.164 119.701 119.800 0.107 0.000 2.061 309 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 309 Q C 1.647 177.790 176.000 0.238 0.000 0.984 309 Q CA 1.761 57.646 55.803 0.137 0.000 0.846 309 Q CB -0.360 28.448 28.738 0.116 0.000 0.902 309 Q HN 0.403 nan 8.270 nan 0.000 0.421 310 W N 0.850 122.215 121.300 0.108 0.000 2.407 310 W HA -0.141 4.517 4.660 -0.003 0.000 0.305 310 W C 1.759 178.475 176.519 0.329 0.000 1.196 310 W CA 2.178 59.673 57.345 0.251 0.000 1.311 310 W CB -0.462 29.075 29.460 0.129 0.000 1.135 310 W HN 0.332 nan 8.180 nan 0.000 0.514 311 T N -1.638 113.171 114.554 0.425 0.000 3.007 311 T HA -0.160 4.188 4.350 -0.003 0.000 0.270 311 T C 1.061 175.872 174.700 0.183 0.000 1.107 311 T CA 1.424 63.735 62.100 0.352 0.000 1.118 311 T CB -0.537 68.639 68.868 0.513 0.000 0.889 311 T HN -0.112 nan 8.240 nan 0.000 0.506 312 D N -0.366 120.113 120.400 0.131 0.000 2.371 312 D HA 0.066 4.704 4.640 -0.003 0.000 0.221 312 D C 0.858 177.184 176.300 0.044 0.000 0.986 312 D CA 0.640 54.686 54.000 0.077 0.000 0.899 312 D CB 0.015 40.853 40.800 0.064 0.000 0.902 312 D HN 0.658 nan 8.370 nan 0.000 0.530 313 Y N -1.781 118.383 120.300 -0.227 0.000 2.619 313 Y HA 0.179 4.727 4.550 -0.003 0.000 0.273 313 Y C -0.254 175.252 175.900 -0.657 0.000 1.175 313 Y CA -0.269 57.544 58.100 -0.478 0.000 1.157 313 Y CB 0.659 38.713 38.460 -0.677 0.000 1.329 313 Y HN -0.302 nan 8.280 nan 0.000 0.503 314 F N 1.891 121.574 119.950 -0.445 0.000 2.497 314 F HA 0.553 5.078 4.527 -0.003 0.000 0.331 314 F C -2.211 173.441 175.800 -0.246 0.000 1.060 314 F CA -2.916 54.742 58.000 -0.570 0.000 0.989 314 F CB 0.280 38.511 39.000 -1.282 0.000 1.245 314 F HN -0.236 nan 8.300 nan 0.000 0.486 315 P HA 0.037 nan 4.420 nan 0.000 0.266 315 P C -0.879 176.616 177.300 0.325 0.000 1.195 315 P CA -0.145 63.038 63.100 0.138 0.000 0.768 315 P CB 0.287 32.051 31.700 0.107 0.000 0.838 316 N N 1.174 119.979 118.700 0.175 0.000 2.288 316 N HA 0.089 4.827 4.740 -0.003 0.000 0.237 316 N C 1.143 176.729 175.510 0.126 0.000 1.311 316 N CA -0.067 53.107 53.050 0.207 0.000 0.909 316 N CB -0.587 37.794 38.487 -0.177 0.000 1.167 316 N HN 0.392 nan 8.380 nan 0.000 0.476 317 G N -1.585 107.265 108.800 0.084 0.000 3.181 317 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.219 317 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.219 317 G C 0.434 175.283 174.900 -0.086 0.000 1.182 317 G CA -0.215 44.828 45.100 -0.094 0.000 0.791 317 G HN 0.555 nan 8.290 nan 0.000 0.537 318 D N 0.681 121.023 120.400 -0.096 0.000 2.092 318 D HA -0.179 4.459 4.640 -0.003 0.000 0.193 318 D C 1.775 178.114 176.300 0.064 0.000 0.994 318 D CA 0.742 54.692 54.000 -0.083 0.000 0.828 318 D CB -0.254 40.470 40.800 -0.126 0.000 0.963 318 D HN 0.371 nan 8.370 nan 0.000 0.450 319 F N 0.812 120.787 119.950 0.041 0.000 2.113 319 F HA -0.147 4.378 4.527 -0.003 0.000 0.297 319 F C 2.471 178.314 175.800 0.072 0.000 1.103 319 F CA 1.254 59.351 58.000 0.163 0.000 1.248 319 F CB -0.140 39.000 39.000 0.234 0.000 0.999 319 F HN -0.153 nan 8.300 nan 0.000 0.475 320 M N 0.333 119.923 119.600 -0.017 0.000 2.080 320 M HA -0.262 4.216 4.480 -0.003 0.000 0.260 320 M C 1.884 177.966 176.300 -0.364 0.000 1.068 320 M CA 2.265 57.421 55.300 -0.240 0.000 1.109 320 M CB -0.387 32.026 32.600 -0.312 0.000 1.342 320 M HN 0.181 nan 8.290 nan 0.000 0.405 321 E N -0.554 119.513 120.200 -0.223 0.000 2.150 321 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 321 E C 1.803 178.326 176.600 -0.129 0.000 0.985 321 E CA 1.786 58.124 56.400 -0.104 0.000 0.814 321 E CB -0.040 29.642 29.700 -0.030 0.000 0.752 321 E HN 0.571 nan 8.360 nan 0.000 0.466 322 T N 0.849 115.312 114.554 -0.151 0.000 2.732 322 T HA -0.104 4.244 4.350 -0.003 0.000 0.261 322 T C 1.869 176.439 174.700 -0.216 0.000 1.040 322 T CA 0.710 62.742 62.100 -0.113 0.000 1.145 322 T CB -0.148 68.719 68.868 -0.000 0.000 0.866 322 T HN 0.040 nan 8.240 nan 0.000 0.427 323 I N 0.850 121.180 120.570 -0.401 0.000 2.252 323 I HA -0.043 4.125 4.170 -0.003 0.000 0.245 323 I C 1.870 177.749 176.117 -0.395 0.000 1.102 323 I CA 1.016 62.033 61.300 -0.471 0.000 1.385 323 I CB -0.381 37.225 38.000 -0.657 0.000 1.064 323 I HN 0.088 nan 8.210 nan 0.000 0.414 324 L N 0.689 121.699 121.223 -0.354 0.000 2.042 324 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 324 L C 2.143 178.931 176.870 -0.137 0.000 1.076 324 L CA 1.722 56.413 54.840 -0.248 0.000 0.749 324 L CB -1.105 40.718 42.059 -0.393 0.000 0.893 324 L HN 0.319 nan 8.230 nan 0.000 0.432 325 N N -1.122 117.497 118.700 -0.135 0.000 2.494 325 N HA -0.007 4.731 4.740 -0.003 0.000 0.182 325 N C 0.637 176.059 175.510 -0.147 0.000 1.076 325 N CA 0.210 53.202 53.050 -0.096 0.000 0.908 325 N CB 0.102 38.579 38.487 -0.017 0.000 0.967 325 N HN 0.251 nan 8.380 nan 0.000 0.449 326 S N -0.023 115.534 115.700 -0.239 0.000 2.614 326 S HA 0.099 4.567 4.470 -0.003 0.000 0.265 326 S C 1.219 175.621 174.600 -0.329 0.000 1.303 326 S CA -0.604 57.391 58.200 -0.342 0.000 1.000 326 S CB 1.208 64.043 63.200 -0.608 0.000 0.935 326 S HN 0.330 nan 8.310 nan 0.000 0.551 327 S N 0.238 115.781 115.700 -0.261 0.000 2.614 327 S HA 0.397 4.865 4.470 -0.003 0.000 0.230 327 S C -0.134 174.498 174.600 0.054 0.000 0.952 327 S CA -0.595 57.577 58.200 -0.046 0.000 0.949 327 S CB -0.919 62.376 63.200 0.158 0.000 0.786 327 S HN 0.645 nan 8.310 nan 0.000 0.478 328 F N -1.230 118.641 119.950 -0.133 0.000 2.769 328 F HA 0.755 5.281 4.527 -0.003 0.000 0.313 328 F C -1.439 174.164 175.800 -0.329 0.000 1.146 328 F CA -1.132 56.761 58.000 -0.178 0.000 0.934 328 F CB 0.235 39.210 39.000 -0.043 0.000 1.283 328 F HN 0.125 nan 8.300 nan 0.000 0.443 329 D N 0.253 120.447 120.400 -0.342 0.000 3.376 329 D HA 0.199 4.837 4.640 -0.003 0.000 0.344 329 D C 0.142 175.639 176.300 -1.337 0.000 1.428 329 D CA -0.291 53.086 54.000 -1.038 0.000 0.949 329 D CB -0.206 39.650 40.800 -1.573 0.000 1.451 329 D HN 0.712 nan 8.370 nan 0.000 0.578 330 W N -0.201 120.219 121.300 -1.466 0.000 2.468 330 W HA 0.196 4.854 4.660 -0.003 0.000 0.262 330 W C 0.635 176.841 176.519 -0.521 0.000 1.241 330 W CA 0.616 57.178 57.345 -1.305 0.000 1.232 330 W CB -0.886 28.122 29.460 -0.752 0.000 1.124 330 W HN 0.087 nan 8.180 nan 0.000 0.597 331 N N 0.612 119.004 118.700 -0.513 0.000 2.280 331 N HA 0.291 5.029 4.740 -0.003 0.000 0.192 331 N C 0.933 176.347 175.510 -0.161 0.000 1.109 331 N CA 1.260 54.183 53.050 -0.212 0.000 0.855 331 N CB 0.430 38.796 38.487 -0.202 0.000 0.974 331 N HN 0.324 nan 8.380 nan 0.000 0.482 332 G N 1.461 110.150 108.800 -0.185 0.000 2.549 332 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.404 332 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.404 332 G C -0.862 174.024 174.900 -0.023 0.000 1.292 332 G CA -0.736 44.333 45.100 -0.053 0.000 0.935 332 G HN 0.351 nan 8.290 nan 0.000 0.512 333 K N -0.202 120.238 120.400 0.067 0.000 2.382 333 K HA 0.639 4.957 4.320 -0.003 0.000 0.275 333 K C 0.529 177.140 176.600 0.018 0.000 1.009 333 K CA 0.284 56.657 56.287 0.144 0.000 0.970 333 K CB 0.820 33.464 32.500 0.240 0.000 0.934 333 K HN 1.132 nan 8.250 nan 0.000 0.479 334 R N -0.010 120.369 120.500 -0.202 0.000 2.728 334 R HA 0.552 4.890 4.340 -0.003 0.000 0.274 334 R C -1.570 174.110 176.300 -1.034 0.000 1.030 334 R CA -1.036 54.615 56.100 -0.747 0.000 0.876 334 R CB 0.802 30.836 30.300 -0.443 0.000 1.259 334 R HN 0.622 nan 8.270 nan 0.000 0.468 335 A N 1.401 123.517 122.820 -1.173 0.000 2.407 335 A HA 0.516 4.834 4.320 -0.003 0.000 0.248 335 A C -2.173 175.109 177.584 -0.504 0.000 1.082 335 A CA -1.318 50.416 52.037 -0.505 0.000 0.785 335 A CB -0.222 18.761 19.000 -0.029 0.000 1.020 335 A HN 0.532 nan 8.150 nan 0.000 0.489 336 P HA 0.222 nan 4.420 nan 0.000 0.273 336 P C -1.158 175.762 177.300 -0.635 0.000 1.250 336 P CA 0.317 63.156 63.100 -0.435 0.000 0.793 336 P CB 0.208 31.703 31.700 -0.341 0.000 1.011 337 Y N 0.465 120.601 120.300 -0.274 0.000 2.388 337 Y HA 0.257 4.805 4.550 -0.004 0.000 0.328 337 Y C 0.275 176.092 175.900 -0.137 0.000 0.963 337 Y CA -0.804 57.177 58.100 -0.198 0.000 1.240 337 Y CB 0.415 38.772 38.460 -0.170 0.000 1.118 337 Y HN 0.118 nan 8.280 nan 0.000 0.484 338 I N 4.942 125.476 120.570 -0.060 0.000 2.671 338 I HA -0.093 4.075 4.170 -0.003 0.000 0.285 338 I C -0.356 175.870 176.117 0.181 0.000 1.148 338 I CA 0.428 61.728 61.300 0.001 0.000 1.386 338 I CB -1.125 36.843 38.000 -0.054 0.000 1.406 338 I HN 0.470 nan 8.210 nan 0.000 0.540 339 F N 5.388 125.340 119.950 0.003 0.000 2.536 339 F HA 0.640 5.165 4.527 -0.003 0.000 0.322 339 F C 0.002 175.831 175.800 0.049 0.000 1.144 339 F CA -0.683 57.320 58.000 0.006 0.000 0.924 339 F CB 1.512 40.481 39.000 -0.050 0.000 1.181 339 F HN 0.504 nan 8.300 nan 0.000 0.438 340 A N 4.221 126.923 122.820 -0.196 0.000 2.289 340 A HA 0.557 4.875 4.320 -0.003 0.000 0.298 340 A C 0.007 177.432 177.584 -0.266 0.000 1.208 340 A CA -0.332 51.700 52.037 -0.009 0.000 0.845 340 A CB 0.331 19.445 19.000 0.191 0.000 1.125 340 A HN 0.713 nan 8.150 nan 0.000 0.517 341 T N 1.823 115.991 114.554 -0.644 0.000 2.898 341 T HA 0.268 4.616 4.350 -0.003 0.000 0.301 341 T C 0.488 174.989 174.700 -0.332 0.000 1.049 341 T CA 0.519 62.208 62.100 -0.685 0.000 1.095 341 T CB 0.206 68.282 68.868 -1.319 0.000 0.976 341 T HN 0.811 nan 8.240 nan 0.000 0.539 342 E N 1.112 121.222 120.200 -0.150 0.000 2.660 342 E HA -0.292 4.056 4.350 -0.003 0.000 0.260 342 E C 0.340 176.946 176.600 0.010 0.000 1.122 342 E CA 0.380 56.767 56.400 -0.023 0.000 0.755 342 E CB -1.306 28.446 29.700 0.086 0.000 1.345 342 E HN 0.715 nan 8.360 nan 0.000 0.421 343 N N 0.635 119.310 118.700 -0.042 0.000 2.696 343 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 343 N C -0.925 174.644 175.510 0.098 0.000 1.090 343 N CA 1.421 54.471 53.050 0.001 0.000 0.716 343 N CB -0.515 37.952 38.487 -0.035 0.000 1.020 343 N HN 0.432 nan 8.380 nan 0.000 0.548 344 D N 0.203 120.702 120.400 0.166 0.000 2.455 344 D HA 0.093 4.731 4.640 -0.003 0.000 0.234 344 D C 1.373 177.750 176.300 0.129 0.000 1.224 344 D CA -0.035 54.082 54.000 0.194 0.000 0.999 344 D CB -0.396 40.641 40.800 0.396 0.000 1.072 344 D HN 0.584 nan 8.370 nan 0.000 0.514 345 N N 3.256 121.962 118.700 0.010 0.000 2.223 345 N HA -0.182 4.556 4.740 -0.003 0.000 0.185 345 N C 1.694 177.134 175.510 -0.116 0.000 1.016 345 N CA 0.944 53.876 53.050 -0.196 0.000 0.863 345 N CB -0.268 37.805 38.487 -0.691 0.000 0.983 345 N HN 0.394 nan 8.380 nan 0.000 0.429 346 L N -0.773 120.382 121.223 -0.113 0.000 2.156 346 L HA -0.015 4.323 4.340 -0.003 0.000 0.208 346 L C 1.907 178.669 176.870 -0.180 0.000 1.095 346 L CA 0.959 55.677 54.840 -0.202 0.000 0.770 346 L CB -0.508 41.409 42.059 -0.237 0.000 0.914 346 L HN 0.271 nan 8.230 nan 0.000 0.439 347 N N 0.243 118.881 118.700 -0.103 0.000 2.354 347 N HA -0.083 4.655 4.740 -0.003 0.000 0.179 347 N C 1.832 177.277 175.510 -0.108 0.000 1.021 347 N CA 1.061 54.007 53.050 -0.172 0.000 0.887 347 N CB -0.021 38.256 38.487 -0.351 0.000 0.974 347 N HN 0.198 nan 8.380 nan 0.000 0.437 348 G N 0.685 109.495 108.800 0.016 0.000 2.418 348 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 348 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 348 G C 1.327 176.228 174.900 0.001 0.000 1.158 348 G CA 0.463 45.619 45.100 0.094 0.000 0.771 348 G HN 0.216 nan 8.290 nan 0.000 0.545 349 I N 1.519 122.023 120.570 -0.110 0.000 2.353 349 I HA -0.074 4.094 4.170 -0.003 0.000 0.248 349 I C 2.863 178.623 176.117 -0.594 0.000 1.119 349 I CA 0.976 62.084 61.300 -0.320 0.000 1.417 349 I CB -0.999 36.774 38.000 -0.379 0.000 1.078 349 I HN 0.102 nan 8.210 nan 0.000 0.421 350 S N 0.874 116.324 115.700 -0.416 0.000 2.370 350 S HA -0.181 4.287 4.470 -0.003 0.000 0.226 350 S C 2.040 176.577 174.600 -0.106 0.000 1.033 350 S CA 1.456 59.484 58.200 -0.287 0.000 1.011 350 S CB -0.242 62.864 63.200 -0.158 0.000 0.852 350 S HN 0.383 nan 8.310 nan 0.000 0.457 351 M N 0.349 119.909 119.600 -0.067 0.000 2.132 351 M HA -0.053 4.425 4.480 -0.003 0.000 0.263 351 M C 2.199 178.567 176.300 0.114 0.000 1.065 351 M CA 1.071 56.394 55.300 0.038 0.000 1.122 351 M CB -0.451 32.180 32.600 0.051 0.000 1.365 351 M HN 0.234 nan 8.290 nan 0.000 0.411 352 L N 0.133 121.400 121.223 0.072 0.000 2.079 352 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 352 L C 2.031 179.093 176.870 0.320 0.000 1.081 352 L CA 1.878 56.827 54.840 0.183 0.000 0.752 352 L CB -0.658 41.474 42.059 0.122 0.000 0.896 352 L HN 0.217 nan 8.230 nan 0.000 0.433 353 F N -0.749 119.267 119.950 0.110 0.000 2.069 353 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 353 F C 2.377 178.222 175.800 0.074 0.000 1.113 353 F CA 0.621 58.666 58.000 0.074 0.000 1.214 353 F CB -0.911 38.118 39.000 0.048 0.000 0.978 353 F HN 0.282 nan 8.300 nan 0.000 0.474 354 G N -1.077 107.903 108.800 0.300 0.000 2.422 354 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 354 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 354 G C 1.346 176.360 174.900 0.190 0.000 1.146 354 G CA 0.710 45.929 45.100 0.198 0.000 0.769 354 G HN 0.438 nan 8.290 nan 0.000 0.547 355 Y N 1.002 121.375 120.300 0.122 0.000 2.145 355 Y HA -0.023 4.525 4.550 -0.004 0.000 0.286 355 Y C 2.514 178.488 175.900 0.123 0.000 1.145 355 Y CA 1.348 59.513 58.100 0.109 0.000 1.148 355 Y CB -0.149 38.362 38.460 0.085 0.000 0.981 355 Y HN 0.080 nan 8.280 nan 0.000 0.507 356 L N 0.005 121.232 121.223 0.007 0.000 2.362 356 L HA -0.188 4.150 4.340 -0.003 0.000 0.219 356 L C 1.929 178.761 176.870 -0.062 0.000 1.134 356 L CA 0.758 55.556 54.840 -0.071 0.000 0.807 356 L CB -0.322 41.793 42.059 0.093 0.000 0.927 356 L HN 0.374 nan 8.230 nan 0.000 0.447 357 L N -1.117 120.092 121.223 -0.023 0.000 2.477 357 L HA -0.007 4.331 4.340 -0.003 0.000 0.220 357 L C 2.135 178.994 176.870 -0.019 0.000 1.106 357 L CA 1.089 55.916 54.840 -0.023 0.000 0.851 357 L CB -0.129 41.927 42.059 -0.004 0.000 0.994 357 L HN 0.378 nan 8.230 nan 0.000 0.462 358 T N -6.892 107.641 114.554 -0.034 0.000 2.966 358 T HA 0.133 4.481 4.350 -0.003 0.000 0.254 358 T C 0.809 175.489 174.700 -0.033 0.000 0.961 358 T CA -0.010 62.090 62.100 -0.001 0.000 0.915 358 T CB 0.265 69.168 68.868 0.058 0.000 1.186 358 T HN 0.095 nan 8.240 nan 0.000 0.505 359 N N 2.017 120.598 118.700 -0.198 0.000 2.800 359 N HA -0.124 4.614 4.740 -0.003 0.000 0.250 359 N C -0.090 175.444 175.510 0.041 0.000 1.078 359 N CA 1.629 54.545 53.050 -0.223 0.000 0.804 359 N CB -2.010 36.524 38.487 0.078 0.000 1.135 359 N HN 0.949 nan 8.380 nan 0.000 0.565 360 T N -3.103 111.523 114.554 0.121 0.000 2.918 360 T HA 0.804 5.152 4.350 -0.003 0.000 0.286 360 T C 0.454 175.354 174.700 0.332 0.000 1.026 360 T CA -0.285 61.937 62.100 0.202 0.000 1.031 360 T CB 2.486 71.435 68.868 0.135 0.000 1.046 360 T HN 0.366 nan 8.240 nan 0.000 0.479 361 A N 2.804 125.753 122.820 0.215 0.000 2.531 361 A HA 0.425 4.743 4.320 -0.003 0.000 0.236 361 A C 0.392 178.063 177.584 0.144 0.000 1.062 361 A CA -0.292 51.828 52.037 0.138 0.000 0.760 361 A CB -0.076 18.956 19.000 0.052 0.000 0.995 361 A HN 0.784 nan 8.150 nan 0.000 0.501 362 Q N 1.037 120.910 119.800 0.121 0.000 2.309 362 Q HA 0.456 4.794 4.340 -0.003 0.000 0.264 362 Q C -0.760 175.303 176.000 0.105 0.000 1.008 362 Q CA -0.658 55.217 55.803 0.120 0.000 0.853 362 Q CB 1.922 30.736 28.738 0.128 0.000 1.314 362 Q HN 0.605 nan 8.270 nan 0.000 0.448 363 I N 2.326 122.956 120.570 0.100 0.000 2.321 363 I HA 0.240 4.408 4.170 -0.003 0.000 0.291 363 I C -0.040 176.141 176.117 0.107 0.000 0.998 363 I CA -0.776 60.596 61.300 0.119 0.000 1.227 363 I CB -0.152 37.922 38.000 0.124 0.000 1.368 363 I HN 0.472 nan 8.210 nan 0.000 0.466 364 F N 6.141 126.078 119.950 -0.022 0.000 2.427 364 F HA 0.612 5.137 4.527 -0.003 0.000 0.352 364 F C 0.197 175.930 175.800 -0.111 0.000 1.100 364 F CA -0.393 57.562 58.000 -0.076 0.000 1.191 364 F CB 0.863 39.800 39.000 -0.106 0.000 1.128 364 F HN 0.591 nan 8.300 nan 0.000 0.533 365 A N 4.430 127.267 122.820 0.027 0.000 2.594 365 A HA 0.533 4.851 4.320 -0.003 0.000 0.295 365 A C -1.643 175.952 177.584 0.018 0.000 1.071 365 A CA -0.912 51.152 52.037 0.045 0.000 0.685 365 A CB 1.076 20.062 19.000 -0.023 0.000 1.285 365 A HN 0.546 nan 8.150 nan 0.000 0.405 366 D N 0.515 120.958 120.400 0.073 0.000 2.210 366 D HA 0.440 5.078 4.640 -0.003 0.000 0.249 366 D C -0.259 176.076 176.300 0.059 0.000 1.062 366 D CA 0.048 54.150 54.000 0.170 0.000 0.891 366 D CB 1.733 42.632 40.800 0.165 0.000 1.186 366 D HN 0.148 nan 8.370 nan 0.000 0.432 367 V N 4.032 123.982 119.914 0.059 0.000 2.267 367 V HA 0.098 4.216 4.120 -0.003 0.000 0.254 367 V C 1.483 177.611 176.094 0.057 0.000 1.144 367 V CA -0.196 62.097 62.300 -0.012 0.000 0.992 367 V CB 0.566 32.330 31.823 -0.098 0.000 1.199 367 V HN 0.394 nan 8.190 nan 0.000 0.493 368 R N 3.258 123.792 120.500 0.057 0.000 2.055 368 R HA 0.050 4.388 4.340 -0.003 0.000 0.226 368 R C 0.558 176.931 176.300 0.121 0.000 1.135 368 R CA 1.345 57.488 56.100 0.072 0.000 0.959 368 R CB 0.166 30.449 30.300 -0.029 0.000 0.854 368 R HN 0.609 nan 8.270 nan 0.000 0.431 369 T N -0.621 114.057 114.554 0.206 0.000 2.982 369 T HA 0.213 4.561 4.350 -0.003 0.000 0.321 369 T C -1.921 172.941 174.700 0.270 0.000 1.229 369 T CA -0.537 61.670 62.100 0.178 0.000 1.044 369 T CB 1.349 70.301 68.868 0.140 0.000 1.184 369 T HN 0.128 nan 8.240 nan 0.000 0.477 370 Y N 1.401 121.732 120.300 0.051 0.000 2.335 370 Y HA 0.609 5.157 4.550 -0.003 0.000 0.339 370 Y C -1.614 174.312 175.900 0.043 0.000 0.987 370 Y CA -1.984 56.197 58.100 0.134 0.000 1.140 370 Y CB 0.680 39.220 38.460 0.134 0.000 1.173 370 Y HN 0.710 nan 8.280 nan 0.000 0.486 371 W N 6.394 127.442 121.300 -0.420 0.000 2.278 371 W HA 0.466 5.124 4.660 -0.003 0.000 0.317 371 W C 0.012 176.092 176.519 -0.732 0.000 1.030 371 W CA -0.594 56.484 57.345 -0.446 0.000 1.334 371 W CB 1.243 30.626 29.460 -0.129 0.000 1.215 371 W HN 0.718 nan 8.180 nan 0.000 0.405 372 S N 3.063 118.390 115.700 -0.623 0.000 2.614 372 S HA 0.303 4.771 4.470 -0.003 0.000 0.265 372 S C -1.774 172.816 174.600 -0.015 0.000 1.303 372 S CA -0.966 57.059 58.200 -0.291 0.000 1.000 372 S CB 1.519 64.669 63.200 -0.083 0.000 0.935 372 S HN 0.243 nan 8.310 nan 0.000 0.551 373 P HA -0.126 nan 4.420 nan 0.000 0.216 373 P C 1.616 178.927 177.300 0.017 0.000 1.150 373 P CA 0.985 64.094 63.100 0.015 0.000 0.837 373 P CB 0.036 31.743 31.700 0.013 0.000 0.786 374 E N 0.064 120.281 120.200 0.028 0.000 2.077 374 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 374 E C 1.859 178.493 176.600 0.057 0.000 0.989 374 E CA 1.639 58.056 56.400 0.028 0.000 0.800 374 E CB -0.547 29.166 29.700 0.022 0.000 0.746 374 E HN 0.062 nan 8.360 nan 0.000 0.452 375 A N 0.698 123.570 122.820 0.087 0.000 1.898 375 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 375 A C 2.574 180.344 177.584 0.311 0.000 1.181 375 A CA 1.521 53.669 52.037 0.185 0.000 0.620 375 A CB -0.670 18.413 19.000 0.139 0.000 0.819 375 A HN 0.192 nan 8.150 nan 0.000 0.442 376 V N 0.171 120.233 119.914 0.245 0.000 2.343 376 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 376 V C 2.561 178.673 176.094 0.031 0.000 1.051 376 V CA 2.399 64.734 62.300 0.057 0.000 1.036 376 V CB -0.610 31.187 31.823 -0.042 0.000 0.654 376 V HN 0.588 nan 8.190 nan 0.000 0.451 377 K N 0.719 121.138 120.400 0.031 0.000 2.057 377 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 377 K C 2.298 178.916 176.600 0.031 0.000 1.049 377 K CA 1.589 57.883 56.287 0.011 0.000 0.931 377 K CB -0.402 32.090 32.500 -0.013 0.000 0.714 377 K HN 0.336 nan 8.250 nan 0.000 0.440 378 R N -0.359 120.173 120.500 0.054 0.000 2.081 378 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 378 R C 1.781 178.120 176.300 0.064 0.000 1.131 378 R CA 1.634 57.768 56.100 0.056 0.000 0.960 378 R CB -0.124 30.216 30.300 0.067 0.000 0.856 378 R HN 0.093 nan 8.270 nan 0.000 0.436 379 V N -0.198 119.772 119.914 0.095 0.000 2.649 379 V HA -0.098 4.020 4.120 -0.003 0.000 0.248 379 V C 1.964 178.064 176.094 0.012 0.000 1.054 379 V CA 1.953 64.302 62.300 0.081 0.000 1.073 379 V CB 0.404 32.327 31.823 0.167 0.000 0.699 379 V HN 0.686 nan 8.190 nan 0.000 0.463 380 T N -4.506 110.042 114.554 -0.010 0.000 2.975 380 T HA 0.353 4.701 4.350 -0.003 0.000 0.261 380 T C 1.534 176.244 174.700 0.017 0.000 0.984 380 T CA 0.949 63.033 62.100 -0.026 0.000 0.911 380 T CB 0.998 69.817 68.868 -0.082 0.000 1.127 380 T HN 0.839 nan 8.240 nan 0.000 0.514 381 G N 1.024 109.843 108.800 0.031 0.000 2.162 381 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.260 381 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.260 381 G C -0.148 174.793 174.900 0.068 0.000 0.976 381 G CA 0.383 45.504 45.100 0.035 0.000 0.655 381 G HN 0.866 nan 8.290 nan 0.000 0.533 382 Y N 1.520 121.777 120.300 -0.072 0.000 2.323 382 Y HA 0.609 5.157 4.550 -0.003 0.000 0.331 382 Y C 0.275 176.129 175.900 -0.076 0.000 1.092 382 Y CA -0.262 57.789 58.100 -0.080 0.000 1.150 382 Y CB 1.612 40.004 38.460 -0.113 0.000 1.200 382 Y HN 0.055 nan 8.280 nan 0.000 0.472 383 T N 7.681 121.798 114.554 -0.728 0.000 2.733 383 T HA 0.328 4.676 4.350 -0.003 0.000 0.294 383 T C -0.158 173.969 174.700 -0.954 0.000 0.956 383 T CA -0.562 61.176 62.100 -0.603 0.000 0.987 383 T CB 0.074 68.728 68.868 -0.356 0.000 0.920 383 T HN 0.544 nan 8.240 nan 0.000 0.470 384 L N 3.996 124.894 121.223 -0.542 0.000 2.525 384 L HA 0.145 4.483 4.340 -0.003 0.000 0.278 384 L C 0.919 177.642 176.870 -0.245 0.000 1.218 384 L CA 0.428 55.075 54.840 -0.321 0.000 0.878 384 L CB 0.126 42.120 42.059 -0.108 0.000 1.127 384 L HN 0.642 nan 8.230 nan 0.000 0.492 385 E N 1.098 121.220 120.200 -0.130 0.000 2.339 385 E HA 0.599 4.947 4.350 -0.003 0.000 0.262 385 E C 0.505 177.090 176.600 -0.025 0.000 0.934 385 E CA -0.395 55.960 56.400 -0.075 0.000 0.802 385 E CB 1.417 31.091 29.700 -0.042 0.000 1.275 385 E HN 0.679 nan 8.360 nan 0.000 0.427 386 G N 1.077 109.862 108.800 -0.025 0.000 2.634 386 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.309 386 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.309 386 G C 0.802 175.690 174.900 -0.021 0.000 1.265 386 G CA 0.726 45.812 45.100 -0.023 0.000 0.998 386 G HN 0.588 nan 8.290 nan 0.000 0.551 387 R N 0.535 121.019 120.500 -0.028 0.000 2.159 387 R HA 0.024 4.362 4.340 -0.003 0.000 0.237 387 R C 2.889 179.194 176.300 0.008 0.000 1.131 387 R CA 1.652 57.738 56.100 -0.023 0.000 0.982 387 R CB -0.486 29.785 30.300 -0.049 0.000 0.868 387 R HN 0.651 nan 8.270 nan 0.000 0.453 388 A N 0.537 123.365 122.820 0.013 0.000 2.251 388 A HA 0.210 4.527 4.320 -0.003 0.000 0.209 388 A C 2.100 179.693 177.584 0.015 0.000 1.187 388 A CA 0.719 52.771 52.037 0.025 0.000 0.823 388 A CB -0.069 18.942 19.000 0.018 0.000 0.846 388 A HN 0.302 nan 8.150 nan 0.000 0.486 389 A N 0.888 123.707 122.820 -0.001 0.000 2.032 389 A HA -0.184 4.134 4.320 -0.003 0.000 0.221 389 A C 1.487 179.080 177.584 0.015 0.000 1.165 389 A CA 1.629 53.657 52.037 -0.015 0.000 0.645 389 A CB -0.378 18.609 19.000 -0.021 0.000 0.807 389 A HN 0.544 nan 8.150 nan 0.000 0.453 390 N N -0.428 118.302 118.700 0.050 0.000 2.235 390 N HA 0.339 5.077 4.740 -0.003 0.000 0.209 390 N C 0.538 176.147 175.510 0.165 0.000 1.122 390 N CA 0.985 54.090 53.050 0.091 0.000 0.845 390 N CB 0.679 39.219 38.487 0.088 0.000 1.004 390 N HN 0.634 nan 8.380 nan 0.000 0.499 391 G N 1.236 110.125 108.800 0.149 0.000 2.484 391 G HA2 0.017 3.975 3.960 -0.003 0.000 0.685 391 G HA3 0.017 3.975 3.960 -0.003 0.000 0.685 391 G C -1.074 173.965 174.900 0.231 0.000 1.294 391 G CA -0.762 44.472 45.100 0.224 0.000 0.879 391 G HN 0.189 nan 8.290 nan 0.000 0.646 392 I N -2.130 118.597 120.570 0.263 0.000 2.969 392 I HA 0.881 5.049 4.170 -0.003 0.000 0.307 392 I C -0.586 175.828 176.117 0.495 0.000 1.149 392 I CA -1.735 59.755 61.300 0.317 0.000 1.008 392 I CB 2.448 40.590 38.000 0.236 0.000 1.232 392 I HN 0.538 nan 8.210 nan 0.000 0.435 393 I N 2.515 123.408 120.570 0.539 0.000 2.406 393 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 393 I C -0.478 176.028 176.117 0.650 0.000 0.999 393 I CA -0.448 61.198 61.300 0.578 0.000 1.124 393 I CB 1.642 39.930 38.000 0.480 0.000 1.289 393 I HN 0.653 nan 8.210 nan 0.000 0.441 394 H N 7.196 126.561 119.070 0.491 0.000 2.782 394 H HA 0.429 4.983 4.556 -0.003 0.000 0.285 394 H C -1.082 174.291 175.328 0.076 0.000 1.093 394 H CA -0.692 55.477 56.048 0.202 0.000 1.410 394 H CB 0.703 30.630 29.762 0.275 0.000 1.439 394 H HN 0.429 nan 8.280 nan 0.000 0.469 395 L N 7.938 129.244 121.223 0.138 0.000 2.272 395 L HA 0.405 4.743 4.340 -0.003 0.000 0.289 395 L C -0.438 176.380 176.870 -0.088 0.000 1.032 395 L CA -0.498 54.340 54.840 -0.003 0.000 0.810 395 L CB 1.408 43.462 42.059 -0.008 0.000 1.205 395 L HN 0.649 nan 8.230 nan 0.000 0.422 396 I N 3.106 123.597 120.570 -0.132 0.000 2.637 396 I HA 0.252 4.420 4.170 -0.003 0.000 0.285 396 I C -0.974 175.118 176.117 -0.043 0.000 1.222 396 I CA -0.352 60.875 61.300 -0.121 0.000 1.067 396 I CB 1.469 39.302 38.000 -0.277 0.000 1.279 396 I HN 0.549 nan 8.210 nan 0.000 0.441 397 N N 3.614 122.265 118.700 -0.082 0.000 2.399 397 N HA 0.157 4.895 4.740 -0.003 0.000 0.250 397 N C 0.543 175.758 175.510 -0.493 0.000 1.272 397 N CA 0.381 53.333 53.050 -0.164 0.000 0.928 397 N CB 1.131 39.540 38.487 -0.129 0.000 1.158 397 N HN 0.552 nan 8.380 nan 0.000 0.463 398 S N 0.083 115.329 115.700 -0.756 0.000 3.305 398 S HA 0.301 4.769 4.470 -0.003 0.000 0.248 398 S C 1.094 174.711 174.600 -1.639 0.000 1.288 398 S CA 0.018 57.218 58.200 -1.667 0.000 1.249 398 S CB -1.091 61.588 63.200 -0.869 0.000 1.116 398 S HN 0.904 nan 8.310 nan 0.000 0.465 399 G N -0.808 107.140 108.800 -1.421 0.000 2.211 399 G HA2 0.085 4.043 3.960 -0.003 0.000 0.201 399 G HA3 0.085 4.043 3.960 -0.003 0.000 0.201 399 G C 0.035 174.707 174.900 -0.380 0.000 0.997 399 G CA -0.333 44.293 45.100 -0.789 0.000 0.652 399 G HN 1.433 nan 8.290 nan 0.000 0.500 400 A N -0.453 122.145 122.820 -0.369 0.000 2.414 400 A HA 1.133 5.451 4.320 -0.003 0.000 0.306 400 A C -0.098 177.391 177.584 -0.159 0.000 1.054 400 A CA 0.194 52.099 52.037 -0.221 0.000 0.724 400 A CB 1.786 20.650 19.000 -0.226 0.000 1.267 400 A HN 2.233 nan 8.150 nan 0.000 0.418 401 A N 0.631 123.422 122.820 -0.047 0.000 2.583 401 A HA 0.760 5.078 4.320 -0.003 0.000 0.298 401 A C -0.133 177.557 177.584 0.177 0.000 1.055 401 A CA -0.012 52.073 52.037 0.081 0.000 0.714 401 A CB 0.218 19.277 19.000 0.098 0.000 1.277 401 A HN 2.590 nan 8.150 nan 0.000 0.406 402 A N 1.247 124.149 122.820 0.137 0.000 2.565 402 A HA 0.427 4.745 4.320 -0.003 0.000 0.237 402 A C 1.086 178.732 177.584 0.103 0.000 1.053 402 A CA 0.222 52.293 52.037 0.057 0.000 0.755 402 A CB -0.338 18.673 19.000 0.019 0.000 0.980 402 A HN 1.256 nan 8.150 nan 0.000 0.506 403 L N 1.262 122.493 121.223 0.013 0.000 2.353 403 L HA -0.178 4.160 4.340 -0.003 0.000 0.220 403 L C 1.345 178.167 176.870 -0.080 0.000 1.133 403 L CA 1.334 56.188 54.840 0.024 0.000 0.798 403 L CB -0.590 41.529 42.059 0.101 0.000 0.922 403 L HN 0.743 nan 8.230 nan 0.000 0.445 404 D N 0.425 120.801 120.400 -0.041 0.000 2.263 404 D HA -0.139 4.499 4.640 -0.003 0.000 0.208 404 D C 2.171 178.393 176.300 -0.130 0.000 0.971 404 D CA 1.178 55.162 54.000 -0.027 0.000 0.867 404 D CB -0.224 40.583 40.800 0.012 0.000 0.929 404 D HN 0.320 nan 8.370 nan 0.000 0.492 405 G N 0.326 109.010 108.800 -0.193 0.000 2.535 405 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 405 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 405 G C 1.681 176.193 174.900 -0.646 0.000 1.122 405 G CA 1.427 46.386 45.100 -0.236 0.000 0.769 405 G HN 0.412 nan 8.290 nan 0.000 0.549 406 T N -2.126 111.865 114.554 -0.938 0.000 2.881 406 T HA 0.195 4.543 4.350 -0.003 0.000 0.270 406 T C 2.126 176.661 174.700 -0.275 0.000 1.068 406 T CA 1.165 62.819 62.100 -0.743 0.000 1.131 406 T CB -0.395 68.188 68.868 -0.475 0.000 0.871 406 T HN 1.339 nan 8.240 nan 0.000 0.479 407 G N 1.148 109.836 108.800 -0.185 0.000 2.143 407 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.248 407 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.248 407 G C 0.679 175.537 174.900 -0.069 0.000 0.991 407 G CA 0.377 45.430 45.100 -0.078 0.000 0.689 407 G HN 0.512 nan 8.290 nan 0.000 0.522 408 E N 0.047 120.195 120.200 -0.086 0.000 2.285 408 E HA 0.001 4.349 4.350 -0.003 0.000 0.194 408 E C 1.475 178.038 176.600 -0.062 0.000 0.997 408 E CA 0.439 56.803 56.400 -0.061 0.000 0.845 408 E CB 0.049 29.716 29.700 -0.055 0.000 0.782 408 E HN 0.813 nan 8.360 nan 0.000 0.491 409 Q N 0.782 120.537 119.800 -0.074 0.000 2.330 409 Q HA 0.107 4.445 4.340 -0.003 0.000 0.279 409 Q C -0.474 175.465 176.000 -0.102 0.000 1.024 409 Q CA 0.633 56.383 55.803 -0.089 0.000 0.900 409 Q CB 0.726 29.402 28.738 -0.104 0.000 1.221 409 Q HN -0.122 nan 8.270 nan 0.000 0.396 410 T N 2.824 117.322 114.554 -0.094 0.000 2.893 410 T HA 0.492 4.840 4.350 -0.003 0.000 0.293 410 T C -0.944 173.703 174.700 -0.087 0.000 1.027 410 T CA -0.868 61.182 62.100 -0.083 0.000 0.988 410 T CB 1.473 70.308 68.868 -0.055 0.000 1.043 410 T HN 0.381 nan 8.240 nan 0.000 0.461 411 K N 2.130 122.481 120.400 -0.082 0.000 2.578 411 K HA 0.360 4.678 4.320 -0.003 0.000 0.250 411 K C -1.059 175.518 176.600 -0.038 0.000 0.955 411 K CA -0.508 55.737 56.287 -0.070 0.000 0.825 411 K CB 0.840 33.285 32.500 -0.093 0.000 1.151 411 K HN 0.578 nan 8.250 nan 0.000 0.432 412 D N 3.238 123.621 120.400 -0.029 0.000 2.800 412 D HA -0.174 4.464 4.640 -0.003 0.000 0.232 412 D C 0.615 176.909 176.300 -0.009 0.000 1.137 412 D CA 1.875 55.866 54.000 -0.015 0.000 0.718 412 D CB -1.291 39.505 40.800 -0.006 0.000 1.084 412 D HN 1.106 nan 8.370 nan 0.000 0.432 413 G N -0.730 108.061 108.800 -0.015 0.000 2.155 413 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.257 413 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.257 413 G C 0.199 175.099 174.900 -0.001 0.000 0.983 413 G CA 0.920 46.015 45.100 -0.009 0.000 0.676 413 G HN 0.525 nan 8.290 nan 0.000 0.528 414 K N 0.817 121.216 120.400 -0.002 0.000 2.259 414 K HA 0.548 4.866 4.320 -0.003 0.000 0.249 414 K C -2.628 173.971 176.600 -0.002 0.000 0.942 414 K CA -2.198 54.099 56.287 0.017 0.000 0.816 414 K CB 2.829 35.355 32.500 0.043 0.000 1.155 414 K HN 0.005 nan 8.250 nan 0.000 0.428 415 P HA 0.048 nan 4.420 nan 0.000 0.276 415 P C -0.638 176.641 177.300 -0.034 0.000 1.235 415 P CA -0.228 62.870 63.100 -0.004 0.000 0.772 415 P CB 0.962 32.685 31.700 0.039 0.000 0.871 416 V N 1.500 121.302 119.914 -0.187 0.000 3.130 416 V HA 0.628 4.746 4.120 -0.003 0.000 0.308 416 V C -1.031 174.788 176.094 -0.459 0.000 1.413 416 V CA -1.152 60.812 62.300 -0.561 0.000 1.053 416 V CB 2.017 33.338 31.823 -0.837 0.000 1.075 416 V HN 0.298 nan 8.190 nan 0.000 0.465 417 I N 1.279 121.446 120.570 -0.673 0.000 2.447 417 I HA 0.541 4.709 4.170 -0.003 0.000 0.287 417 I C -0.406 175.518 176.117 -0.321 0.000 1.023 417 I CA -0.532 60.602 61.300 -0.277 0.000 1.083 417 I CB 1.996 39.970 38.000 -0.043 0.000 1.245 417 I HN 0.726 nan 8.210 nan 0.000 0.434 418 K N 6.238 126.504 120.400 -0.222 0.000 2.166 418 K HA 0.608 4.926 4.320 -0.003 0.000 0.245 418 K C -2.680 173.799 176.600 -0.203 0.000 0.967 418 K CA -1.881 54.270 56.287 -0.228 0.000 0.863 418 K CB 0.922 33.281 32.500 -0.236 0.000 1.107 418 K HN 0.155 nan 8.250 nan 0.000 0.436 419 P HA -0.059 nan 4.420 nan 0.000 0.269 419 P C -0.039 176.942 177.300 -0.532 0.000 1.209 419 P CA -0.092 62.707 63.100 -0.502 0.000 0.776 419 P CB 0.166 31.205 31.700 -1.101 0.000 0.876 420 Y N 2.589 122.729 120.300 -0.265 0.000 2.193 420 Y HA -0.285 4.263 4.550 -0.004 0.000 0.285 420 Y C 1.686 177.521 175.900 -0.108 0.000 1.166 420 Y CA 1.191 59.228 58.100 -0.106 0.000 1.181 420 Y CB -2.060 36.416 38.460 0.026 0.000 0.976 420 Y HN 0.411 nan 8.280 nan 0.000 0.520 421 Y N 0.201 119.910 120.300 -0.986 0.000 2.680 421 Y HA 0.187 4.735 4.550 -0.004 0.000 0.303 421 Y C 1.102 176.808 175.900 -0.322 0.000 1.166 421 Y CA 0.448 58.131 58.100 -0.695 0.000 1.344 421 Y CB -0.769 37.230 38.460 -0.769 0.000 1.002 421 Y HN 0.308 nan 8.280 nan 0.000 0.537 422 E N 0.543 120.513 120.200 -0.382 0.000 2.526 422 E HA 0.227 4.575 4.350 -0.003 0.000 0.208 422 E C -0.045 176.462 176.600 -0.155 0.000 0.997 422 E CA -0.227 56.038 56.400 -0.226 0.000 0.961 422 E CB 0.397 29.924 29.700 -0.289 0.000 1.030 422 E HN 0.379 nan 8.360 nan 0.000 0.483 423 L N 2.416 123.562 121.223 -0.129 0.000 2.456 423 L HA 0.077 4.415 4.340 -0.003 0.000 0.272 423 L C 0.904 177.737 176.870 -0.062 0.000 1.189 423 L CA 0.121 54.915 54.840 -0.076 0.000 0.846 423 L CB 0.417 42.464 42.059 -0.019 0.000 1.111 423 L HN 0.072 nan 8.230 nan 0.000 0.475 424 T N -2.658 111.853 114.554 -0.071 0.000 2.944 424 T HA 0.208 4.556 4.350 -0.003 0.000 0.284 424 T C 0.648 175.303 174.700 -0.075 0.000 1.010 424 T CA -0.934 61.129 62.100 -0.062 0.000 1.025 424 T CB 1.581 70.412 68.868 -0.060 0.000 1.079 424 T HN 0.483 nan 8.240 nan 0.000 0.516 425 D N 0.131 120.493 120.400 -0.063 0.000 2.178 425 D HA -0.117 4.521 4.640 -0.003 0.000 0.201 425 D C 1.700 177.944 176.300 -0.093 0.000 0.980 425 D CA 1.221 55.176 54.000 -0.074 0.000 0.842 425 D CB -0.016 40.756 40.800 -0.046 0.000 0.948 425 D HN 0.860 nan 8.370 nan 0.000 0.472 426 E N 0.616 120.771 120.200 -0.075 0.000 2.106 426 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 426 E C 1.343 177.889 176.600 -0.090 0.000 0.984 426 E CA 0.895 57.251 56.400 -0.072 0.000 0.806 426 E CB 0.239 29.906 29.700 -0.055 0.000 0.750 426 E HN 0.092 nan 8.360 nan 0.000 0.458 427 D N 0.594 120.936 120.400 -0.097 0.000 2.104 427 D HA -0.188 4.450 4.640 -0.003 0.000 0.194 427 D C 2.069 178.281 176.300 -0.147 0.000 0.994 427 D CA 1.175 55.114 54.000 -0.102 0.000 0.830 427 D CB -0.218 40.526 40.800 -0.094 0.000 0.959 427 D HN 0.330 nan 8.370 nan 0.000 0.452 428 I N 0.778 121.198 120.570 -0.250 0.000 2.179 428 I HA -0.217 3.951 4.170 -0.003 0.000 0.242 428 I C 2.554 178.454 176.117 -0.362 0.000 1.088 428 I CA 0.903 61.882 61.300 -0.537 0.000 1.357 428 I CB -0.215 37.363 38.000 -0.703 0.000 1.051 428 I HN -0.059 nan 8.210 nan 0.000 0.409 429 K N 1.653 121.931 120.400 -0.205 0.000 2.057 429 K HA -0.208 4.110 4.320 -0.003 0.000 0.207 429 K C 2.065 178.625 176.600 -0.068 0.000 1.049 429 K CA 1.601 57.818 56.287 -0.116 0.000 0.931 429 K CB -0.005 32.446 32.500 -0.082 0.000 0.714 429 K HN 0.273 nan 8.250 nan 0.000 0.440 430 K N -0.026 120.335 120.400 -0.065 0.000 2.097 430 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 430 K C 2.300 178.894 176.600 -0.010 0.000 1.049 430 K CA 1.402 57.668 56.287 -0.035 0.000 0.933 430 K CB -0.145 32.330 32.500 -0.041 0.000 0.717 430 K HN 0.200 nan 8.250 nan 0.000 0.442 431 C N 0.876 120.174 119.300 -0.003 0.000 2.429 431 C HA -0.070 4.388 4.460 -0.003 0.000 0.277 431 C C 2.497 177.571 174.990 0.139 0.000 1.262 431 C CA 0.573 59.632 59.018 0.067 0.000 1.733 431 C CB -0.744 27.115 27.740 0.198 0.000 2.010 431 C HN 0.415 nan 8.230 nan 0.000 0.483 432 L N 0.309 121.628 121.223 0.161 0.000 2.056 432 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 432 L C 2.611 179.562 176.870 0.135 0.000 1.078 432 L CA 1.512 56.475 54.840 0.206 0.000 0.749 432 L CB -0.659 41.485 42.059 0.142 0.000 0.901 432 L HN 0.411 nan 8.230 nan 0.000 0.433 433 E N -0.012 120.228 120.200 0.066 0.000 2.204 433 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 433 E C 1.927 178.565 176.600 0.063 0.000 0.990 433 E CA 0.978 57.408 56.400 0.050 0.000 0.821 433 E CB -0.075 29.636 29.700 0.017 0.000 0.750 433 E HN 0.476 nan 8.360 nan 0.000 0.477 434 A N 0.831 123.687 122.820 0.060 0.000 2.251 434 A HA 0.056 4.374 4.320 -0.003 0.000 0.209 434 A C 0.614 178.262 177.584 0.107 0.000 1.187 434 A CA 0.251 52.325 52.037 0.062 0.000 0.823 434 A CB 0.246 19.259 19.000 0.021 0.000 0.846 434 A HN -0.005 nan 8.150 nan 0.000 0.486 435 T N 0.416 115.041 114.554 0.119 0.000 2.856 435 T HA 0.533 4.881 4.350 -0.003 0.000 0.283 435 T C -0.603 174.126 174.700 0.048 0.000 1.008 435 T CA -0.367 61.793 62.100 0.100 0.000 0.997 435 T CB 1.644 70.560 68.868 0.080 0.000 0.992 435 T HN 0.376 nan 8.240 nan 0.000 0.454 436 Q N 1.326 121.103 119.800 -0.039 0.000 2.356 436 Q HA 0.491 4.829 4.340 -0.003 0.000 0.270 436 Q C -1.438 174.504 176.000 -0.098 0.000 1.058 436 Q CA -0.671 55.158 55.803 0.045 0.000 0.802 436 Q CB 2.040 30.838 28.738 0.099 0.000 1.303 436 Q HN 0.539 nan 8.270 nan 0.000 0.444 437 F N 2.300 122.396 119.950 0.243 0.000 2.404 437 F HA 0.417 4.942 4.527 -0.003 0.000 0.354 437 F C 0.284 176.261 175.800 0.296 0.000 1.122 437 F CA -0.742 57.441 58.000 0.304 0.000 1.080 437 F CB 0.836 40.086 39.000 0.416 0.000 1.131 437 F HN 0.126 nan 8.300 nan 0.000 0.471 438 R N 3.210 123.936 120.500 0.377 0.000 2.460 438 R HA 0.421 4.759 4.340 -0.003 0.000 0.303 438 R C -2.864 173.608 176.300 0.288 0.000 0.968 438 R CA -2.634 53.650 56.100 0.306 0.000 0.889 438 R CB 0.877 31.294 30.300 0.195 0.000 1.123 438 R HN 0.251 nan 8.270 nan 0.000 0.455 439 P HA -0.035 nan 4.420 nan 0.000 0.263 439 P C -0.347 176.932 177.300 -0.034 0.000 1.195 439 P CA 0.354 63.422 63.100 -0.052 0.000 0.762 439 P CB 0.483 32.194 31.700 0.018 0.000 0.799 440 A N 3.747 126.482 122.820 -0.141 0.000 2.520 440 A HA 0.144 4.462 4.320 -0.003 0.000 0.235 440 A C 0.395 178.090 177.584 0.185 0.000 1.065 440 A CA 0.230 52.294 52.037 0.045 0.000 0.764 440 A CB -0.281 18.672 19.000 -0.078 0.000 1.002 440 A HN 0.500 nan 8.150 nan 0.000 0.502 441 S N 1.359 117.276 115.700 0.362 0.000 2.443 441 S HA 0.190 4.658 4.470 -0.003 0.000 0.284 441 S C 1.659 176.450 174.600 0.320 0.000 1.206 441 S CA 0.274 58.637 58.200 0.272 0.000 1.074 441 S CB 0.432 63.781 63.200 0.248 0.000 0.963 441 S HN 0.967 nan 8.310 nan 0.000 0.501 442 T N 0.188 114.887 114.554 0.242 0.000 3.051 442 T HA -0.155 4.193 4.350 -0.003 0.000 0.269 442 T C 1.499 176.364 174.700 0.274 0.000 1.127 442 T CA 0.982 63.236 62.100 0.257 0.000 1.107 442 T CB -0.356 68.644 68.868 0.219 0.000 0.898 442 T HN 0.807 nan 8.240 nan 0.000 0.517 443 E N -0.465 119.874 120.200 0.231 0.000 2.204 443 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 443 E C 1.437 178.042 176.600 0.008 0.000 0.989 443 E CA 0.804 57.282 56.400 0.131 0.000 0.824 443 E CB -0.354 29.227 29.700 -0.199 0.000 0.756 443 E HN 0.567 nan 8.360 nan 0.000 0.477 444 Y N -0.313 119.971 120.300 -0.027 0.000 2.422 444 Y HA 0.241 4.789 4.550 -0.003 0.000 0.291 444 Y C 0.440 176.081 175.900 -0.431 0.000 1.144 444 Y CA -0.245 57.681 58.100 -0.290 0.000 1.208 444 Y CB 0.383 38.552 38.460 -0.485 0.000 1.195 444 Y HN -0.067 nan 8.280 nan 0.000 0.535 445 F N 0.658 120.782 119.950 0.290 0.000 2.319 445 F HA 0.398 4.923 4.527 -0.004 0.000 0.356 445 F C 1.101 176.961 175.800 0.099 0.000 1.100 445 F CA -0.921 57.185 58.000 0.177 0.000 1.220 445 F CB 0.469 39.567 39.000 0.163 0.000 1.506 445 F HN -0.175 nan 8.300 nan 0.000 0.512 446 R N 0.878 121.484 120.500 0.176 0.000 2.127 446 R HA -0.126 4.212 4.340 -0.003 0.000 0.238 446 R C 2.129 178.433 176.300 0.006 0.000 1.134 446 R CA 1.283 57.428 56.100 0.074 0.000 0.975 446 R CB -0.285 30.033 30.300 0.030 0.000 0.865 446 R HN 0.748 nan 8.270 nan 0.000 0.447 447 G N -0.154 108.653 108.800 0.012 0.000 2.920 447 G HA2 0.308 4.266 3.960 -0.003 0.000 0.208 447 G HA3 0.308 4.266 3.960 -0.003 0.000 0.208 447 G C 0.583 175.436 174.900 -0.079 0.000 1.159 447 G CA 0.301 45.338 45.100 -0.106 0.000 0.784 447 G HN 0.578 nan 8.290 nan 0.000 0.535 448 G N -1.249 107.539 108.800 -0.019 0.000 2.568 448 G HA2 0.442 4.400 3.960 -0.003 0.000 0.222 448 G HA3 0.442 4.400 3.960 -0.003 0.000 0.222 448 G C 0.416 175.202 174.900 -0.191 0.000 1.321 448 G CA 0.147 45.175 45.100 -0.121 0.000 0.893 448 G HN 2.193 nan 8.290 nan 0.000 0.569 449 G N -2.980 105.548 108.800 -0.453 0.000 2.343 449 G HA2 0.530 4.488 3.960 -0.003 0.000 0.562 449 G HA3 0.530 4.488 3.960 -0.003 0.000 0.562 449 G C -1.279 173.072 174.900 -0.915 0.000 1.269 449 G CA 0.198 44.986 45.100 -0.520 0.000 1.011 449 G HN 1.888 nan 8.290 nan 0.000 0.498 450 Y N 0.674 120.811 120.300 -0.271 0.000 2.354 450 Y HA 0.642 5.190 4.550 -0.003 0.000 0.330 450 Y C 0.746 176.659 175.900 0.022 0.000 1.011 450 Y CA -0.211 57.781 58.100 -0.180 0.000 1.099 450 Y CB 2.294 40.485 38.460 -0.449 0.000 1.179 450 Y HN 0.941 nan 8.280 nan 0.000 0.442 451 S N 0.725 116.529 115.700 0.173 0.000 2.616 451 S HA 0.555 5.023 4.470 -0.003 0.000 0.277 451 S C -0.198 174.481 174.600 0.133 0.000 1.234 451 S CA -0.775 57.502 58.200 0.127 0.000 1.028 451 S CB 1.316 64.644 63.200 0.213 0.000 0.988 451 S HN 0.518 nan 8.310 nan 0.000 0.522 452 T N 2.438 116.992 114.554 -0.000 0.000 2.728 452 T HA 0.334 4.682 4.350 -0.003 0.000 0.296 452 T C -0.762 173.811 174.700 -0.212 0.000 0.940 452 T CA -0.206 61.789 62.100 -0.174 0.000 1.013 452 T CB 0.390 69.171 68.868 -0.145 0.000 0.912 452 T HN 0.733 nan 8.240 nan 0.000 0.484 453 D N 3.916 124.207 120.400 -0.182 0.000 2.440 453 D HA 0.513 5.151 4.640 -0.003 0.000 0.239 453 D C -0.740 175.561 176.300 0.002 0.000 1.084 453 D CA -0.714 53.230 54.000 -0.095 0.000 0.843 453 D CB 0.227 41.040 40.800 0.022 0.000 1.097 453 D HN 0.342 nan 8.370 nan 0.000 0.531 454 F N 2.093 122.059 119.950 0.025 0.000 2.745 454 F HA 0.689 5.213 4.527 -0.004 0.000 0.316 454 F C -2.409 173.414 175.800 0.038 0.000 1.155 454 F CA -1.580 56.434 58.000 0.022 0.000 0.937 454 F CB 0.799 39.800 39.000 0.002 0.000 1.361 454 F HN 0.109 nan 8.300 nan 0.000 0.472 455 L N 1.883 123.383 121.223 0.461 0.000 2.406 455 L HA 0.595 4.933 4.340 -0.003 0.000 0.270 455 L C -0.570 176.430 176.870 0.216 0.000 0.982 455 L CA -0.111 54.882 54.840 0.254 0.000 0.843 455 L CB 1.407 43.467 42.059 0.000 0.000 1.225 455 L HN 0.816 nan 8.230 nan 0.000 0.412 456 T N 4.306 119.012 114.554 0.254 0.000 2.902 456 T HA 0.116 4.464 4.350 -0.003 0.000 0.301 456 T C 0.298 175.065 174.700 0.112 0.000 1.012 456 T CA 0.003 62.185 62.100 0.136 0.000 1.151 456 T CB -0.021 68.957 68.868 0.184 0.000 0.946 456 T HN 0.482 nan 8.240 nan 0.000 0.542 457 K N 2.001 122.440 120.400 0.065 0.000 2.414 457 K HA 0.309 4.627 4.320 -0.003 0.000 0.272 457 K C 1.064 177.735 176.600 0.118 0.000 0.993 457 K CA -0.353 55.977 56.287 0.071 0.000 0.964 457 K CB 0.461 32.985 32.500 0.039 0.000 0.925 457 K HN 0.732 nan 8.250 nan 0.000 0.487 458 G N -0.452 108.420 108.800 0.120 0.000 2.528 458 G HA2 0.425 4.383 3.960 -0.003 0.000 0.289 458 G HA3 0.425 4.383 3.960 -0.003 0.000 0.289 458 G C 0.687 175.672 174.900 0.142 0.000 1.192 458 G CA -0.073 45.118 45.100 0.152 0.000 0.921 458 G HN 0.737 nan 8.290 nan 0.000 0.512 459 G N -1.103 107.802 108.800 0.175 0.000 2.176 459 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.253 459 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.253 459 G C 0.442 175.508 174.900 0.275 0.000 0.979 459 G CA 0.636 45.839 45.100 0.172 0.000 0.641 459 G HN 0.861 nan 8.290 nan 0.000 0.530 460 M N 2.909 122.681 119.600 0.287 0.000 2.146 460 M HA 0.471 4.949 4.480 -0.003 0.000 0.357 460 M C -2.050 174.386 176.300 0.225 0.000 1.261 460 M CA -2.218 53.250 55.300 0.281 0.000 1.106 460 M CB 1.292 34.045 32.600 0.254 0.000 1.612 460 M HN 0.007 nan 8.290 nan 0.000 0.470 461 P HA 0.182 nan 4.420 nan 0.000 0.276 461 P C -1.304 175.792 177.300 -0.340 0.000 1.230 461 P CA -0.161 62.604 63.100 -0.558 0.000 0.776 461 P CB 0.684 31.826 31.700 -0.930 0.000 0.888 462 V N 0.098 119.937 119.914 -0.125 0.000 3.181 462 V HA 0.806 4.924 4.120 -0.003 0.000 0.308 462 V C -0.769 175.394 176.094 0.115 0.000 1.214 462 V CA -0.762 61.545 62.300 0.011 0.000 1.053 462 V CB 1.969 33.851 31.823 0.097 0.000 1.069 462 V HN 0.454 nan 8.190 nan 0.000 0.441 463 T N 3.214 117.793 114.554 0.041 0.000 2.937 463 T HA 0.669 5.017 4.350 -0.003 0.000 0.297 463 T C -0.430 174.251 174.700 -0.032 0.000 0.991 463 T CA -0.169 61.958 62.100 0.045 0.000 0.990 463 T CB 1.089 69.989 68.868 0.054 0.000 0.991 463 T HN 1.080 nan 8.240 nan 0.000 0.440 464 I N 0.901 121.412 120.570 -0.099 0.000 2.498 464 I HA 0.928 5.096 4.170 -0.003 0.000 0.301 464 I C -0.051 176.169 176.117 0.172 0.000 0.984 464 I CA -0.607 60.610 61.300 -0.139 0.000 1.204 464 I CB 1.873 39.550 38.000 -0.538 0.000 1.362 464 I HN 0.670 nan 8.210 nan 0.000 0.471 465 S N 3.748 119.610 115.700 0.270 0.000 2.596 465 S HA 0.846 5.314 4.470 -0.003 0.000 0.270 465 S C -0.850 173.955 174.600 0.342 0.000 1.155 465 S CA -0.973 57.454 58.200 0.377 0.000 0.827 465 S CB 2.157 65.481 63.200 0.206 0.000 1.130 465 S HN 0.975 nan 8.310 nan 0.000 0.467 466 R N 0.294 120.855 120.500 0.101 0.000 2.535 466 R HA 0.662 5.000 4.340 -0.003 0.000 0.274 466 R C -2.360 173.816 176.300 -0.207 0.000 1.090 466 R CA -0.628 55.426 56.100 -0.077 0.000 0.930 466 R CB 1.236 31.413 30.300 -0.205 0.000 1.223 466 R HN 0.848 nan 8.270 nan 0.000 0.441 467 L N 3.871 124.971 121.223 -0.206 0.000 2.295 467 L HA 0.648 4.986 4.340 -0.003 0.000 0.285 467 L C -1.119 175.562 176.870 -0.314 0.000 1.035 467 L CA -0.015 54.670 54.840 -0.257 0.000 0.806 467 L CB 1.251 43.122 42.059 -0.314 0.000 1.214 467 L HN 0.725 nan 8.230 nan 0.000 0.426 468 N N 5.170 123.675 118.700 -0.325 0.000 2.312 468 N HA 0.549 5.287 4.740 -0.003 0.000 0.296 468 N C -1.330 173.975 175.510 -0.341 0.000 1.193 468 N CA -0.394 52.471 53.050 -0.308 0.000 0.773 468 N CB 2.436 40.766 38.487 -0.263 0.000 1.435 468 N HN 0.500 nan 8.380 nan 0.000 0.484 469 I N 1.493 121.879 120.570 -0.305 0.000 2.382 469 I HA 0.313 4.481 4.170 -0.003 0.000 0.286 469 I C -0.659 175.351 176.117 -0.179 0.000 1.002 469 I CA -0.800 60.326 61.300 -0.291 0.000 1.135 469 I CB 1.803 39.613 38.000 -0.316 0.000 1.288 469 I HN -0.006 nan 8.210 nan 0.000 0.448 470 V N 5.985 125.814 119.914 -0.141 0.000 2.448 470 V HA 0.292 4.410 4.120 -0.003 0.000 0.295 470 V C 0.163 176.223 176.094 -0.057 0.000 1.025 470 V CA -0.986 61.261 62.300 -0.090 0.000 0.859 470 V CB 1.794 33.573 31.823 -0.072 0.000 0.988 470 V HN 0.576 nan 8.190 nan 0.000 0.431 471 K N 3.356 123.729 120.400 -0.044 0.000 2.484 471 K HA 0.370 4.688 4.320 -0.003 0.000 0.280 471 K C 1.139 177.731 176.600 -0.014 0.000 1.013 471 K CA 1.424 57.696 56.287 -0.024 0.000 1.029 471 K CB 0.028 32.515 32.500 -0.021 0.000 0.902 471 K HN 1.135 nan 8.250 nan 0.000 0.481 472 G N 2.652 111.452 108.800 -0.000 0.000 2.176 472 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.253 472 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.253 472 G C 0.221 175.133 174.900 0.019 0.000 0.979 472 G CA 0.386 45.490 45.100 0.008 0.000 0.641 472 G HN 0.601 nan 8.290 nan 0.000 0.530 473 L N -1.146 120.088 121.223 0.018 0.000 2.688 473 L HA 0.662 5.000 4.340 -0.003 0.000 0.216 473 L C 1.560 178.444 176.870 0.023 0.000 1.036 473 L CA 2.477 57.340 54.840 0.039 0.000 0.906 473 L CB 0.259 42.347 42.059 0.048 0.000 1.501 473 L HN 1.894 nan 8.230 nan 0.000 0.489 474 G N 0.141 108.925 108.800 -0.026 0.000 2.482 474 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.214 474 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.214 474 G C -2.655 172.119 174.900 -0.211 0.000 1.271 474 G CA -0.287 44.765 45.100 -0.080 0.000 0.944 474 G HN 0.336 nan 8.290 nan 0.000 0.568 475 P HA 0.490 nan 4.420 nan 0.000 0.271 475 P C -0.583 176.551 177.300 -0.276 0.000 1.218 475 P CA 0.204 63.017 63.100 -0.479 0.000 0.780 475 P CB 1.800 33.071 31.700 -0.715 0.000 0.901 476 V N 4.399 124.166 119.914 -0.246 0.000 2.891 476 V HA 0.450 4.568 4.120 -0.003 0.000 0.304 476 V C -1.531 174.470 176.094 -0.156 0.000 1.171 476 V CA -0.938 61.265 62.300 -0.160 0.000 0.943 476 V CB 2.139 33.900 31.823 -0.104 0.000 1.037 476 V HN 0.391 nan 8.190 nan 0.000 0.427 477 L N 6.416 127.580 121.223 -0.099 0.000 2.329 477 L HA 0.726 5.064 4.340 -0.003 0.000 0.279 477 L C -0.261 176.569 176.870 -0.066 0.000 1.014 477 L CA 0.269 55.068 54.840 -0.070 0.000 0.814 477 L CB 1.907 43.980 42.059 0.023 0.000 1.257 477 L HN 0.838 nan 8.230 nan 0.000 0.424 478 Q N 4.556 124.274 119.800 -0.137 0.000 2.365 478 Q HA 0.764 5.102 4.340 -0.003 0.000 0.269 478 Q C -1.433 174.594 176.000 0.045 0.000 1.061 478 Q CA -0.817 54.912 55.803 -0.123 0.000 0.816 478 Q CB 2.587 31.057 28.738 -0.447 0.000 1.325 478 Q HN 0.623 nan 8.270 nan 0.000 0.446 479 I N 0.782 121.509 120.570 0.260 0.000 2.686 479 I HA 0.727 4.895 4.170 -0.003 0.000 0.295 479 I C -1.219 175.204 176.117 0.509 0.000 1.114 479 I CA -1.102 60.413 61.300 0.358 0.000 1.038 479 I CB 2.509 40.641 38.000 0.221 0.000 1.238 479 I HN 0.856 nan 8.210 nan 0.000 0.420 480 A N 4.765 127.863 122.820 0.464 0.000 2.599 480 A HA 0.516 4.834 4.320 -0.003 0.000 0.281 480 A C -0.748 177.034 177.584 0.330 0.000 1.137 480 A CA -0.577 51.752 52.037 0.487 0.000 0.767 480 A CB 0.618 20.020 19.000 0.671 0.000 1.266 480 A HN 0.723 nan 8.150 nan 0.000 0.420 481 E N 0.806 121.081 120.200 0.125 0.000 2.373 481 E HA 0.604 4.952 4.350 -0.003 0.000 0.263 481 E C 0.669 177.319 176.600 0.084 0.000 1.073 481 E CA 0.397 56.787 56.400 -0.016 0.000 0.894 481 E CB 1.537 30.997 29.700 -0.400 0.000 1.008 481 E HN 0.890 nan 8.360 nan 0.000 0.420 482 G N 0.758 109.641 108.800 0.138 0.000 2.450 482 G HA2 0.321 4.279 3.960 -0.003 0.000 0.273 482 G HA3 0.321 4.279 3.960 -0.003 0.000 0.273 482 G C -1.958 172.990 174.900 0.080 0.000 1.221 482 G CA -0.657 44.544 45.100 0.169 0.000 0.900 482 G HN 0.392 nan 8.290 nan 0.000 0.483 483 Y N -0.412 120.032 120.300 0.239 0.000 2.588 483 Y HA 0.633 5.181 4.550 -0.003 0.000 0.343 483 Y C 0.638 176.705 175.900 0.277 0.000 1.065 483 Y CA -0.272 57.976 58.100 0.247 0.000 1.038 483 Y CB 2.139 40.689 38.460 0.150 0.000 1.297 483 Y HN 0.762 nan 8.280 nan 0.000 0.467 484 T N -0.357 114.461 114.554 0.441 0.000 2.899 484 T HA 0.733 5.081 4.350 -0.003 0.000 0.284 484 T C -0.388 174.501 174.700 0.315 0.000 1.004 484 T CA -0.560 61.771 62.100 0.385 0.000 1.043 484 T CB 1.087 70.142 68.868 0.312 0.000 1.013 484 T HN 0.795 nan 8.240 nan 0.000 0.518 485 V N -1.551 118.545 119.914 0.302 0.000 3.102 485 V HA 0.701 4.819 4.120 -0.003 0.000 0.312 485 V C -1.301 174.907 176.094 0.191 0.000 1.135 485 V CA -1.183 61.241 62.300 0.206 0.000 1.022 485 V CB 2.191 34.104 31.823 0.151 0.000 1.056 485 V HN 0.897 nan 8.190 nan 0.000 0.436 486 D N 1.897 122.355 120.400 0.097 0.000 2.163 486 D HA 0.713 5.351 4.640 -0.003 0.000 0.248 486 D C -0.635 175.640 176.300 -0.042 0.000 1.035 486 D CA -0.012 54.018 54.000 0.050 0.000 0.872 486 D CB 2.269 43.086 40.800 0.029 0.000 1.183 486 D HN 0.563 nan 8.370 nan 0.000 0.445 487 L N 1.944 123.094 121.223 -0.122 0.000 2.333 487 L HA 0.434 4.772 4.340 -0.003 0.000 0.269 487 L C -2.244 174.487 176.870 -0.231 0.000 1.010 487 L CA -2.003 52.684 54.840 -0.254 0.000 0.818 487 L CB 1.820 43.604 42.059 -0.458 0.000 1.306 487 L HN 0.039 nan 8.230 nan 0.000 0.430 488 P HA -0.010 nan 4.420 nan 0.000 0.266 488 P C 0.424 177.608 177.300 -0.192 0.000 1.195 488 P CA -0.020 62.904 63.100 -0.294 0.000 0.768 488 P CB 0.670 32.084 31.700 -0.477 0.000 0.838 489 E N 1.977 122.120 120.200 -0.096 0.000 2.086 489 E HA -0.323 4.025 4.350 -0.003 0.000 0.200 489 E C 0.996 177.582 176.600 -0.023 0.000 1.012 489 E CA 1.824 58.215 56.400 -0.014 0.000 0.812 489 E CB 0.042 29.741 29.700 -0.002 0.000 0.743 489 E HN 0.462 nan 8.360 nan 0.000 0.453 490 E N -0.043 120.103 120.200 -0.090 0.000 2.153 490 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 490 E C 2.110 178.619 176.600 -0.151 0.000 0.988 490 E CA 1.199 57.539 56.400 -0.100 0.000 0.811 490 E CB -0.183 29.454 29.700 -0.104 0.000 0.746 490 E HN 0.160 nan 8.360 nan 0.000 0.466 491 V N 0.784 120.553 119.914 -0.241 0.000 2.323 491 V HA -0.251 3.867 4.120 -0.003 0.000 0.244 491 V C 2.325 178.248 176.094 -0.285 0.000 1.041 491 V CA 2.095 64.202 62.300 -0.322 0.000 1.025 491 V CB -0.627 30.873 31.823 -0.538 0.000 0.656 491 V HN 0.351 nan 8.190 nan 0.000 0.451 492 H N 0.842 119.749 119.070 -0.272 0.000 2.319 492 H HA -0.194 4.360 4.556 -0.003 0.000 0.299 492 H C 2.014 177.330 175.328 -0.021 0.000 1.092 492 H CA 2.264 58.239 56.048 -0.121 0.000 1.302 492 H CB -0.332 29.450 29.762 0.033 0.000 1.373 492 H HN 0.391 nan 8.280 nan 0.000 0.497 493 D N -0.143 120.141 120.400 -0.193 0.000 2.123 493 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 493 D C 2.478 178.666 176.300 -0.186 0.000 0.992 493 D CA 1.512 55.395 54.000 -0.196 0.000 0.833 493 D CB -0.406 40.360 40.800 -0.057 0.000 0.954 493 D HN 0.327 nan 8.370 nan 0.000 0.455 494 V N 1.191 121.004 119.914 -0.169 0.000 2.295 494 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 494 V C 2.666 178.676 176.094 -0.139 0.000 1.049 494 V CA 1.159 63.378 62.300 -0.135 0.000 1.024 494 V CB -0.504 31.236 31.823 -0.138 0.000 0.648 494 V HN 0.198 nan 8.190 nan 0.000 0.447 495 L N 0.067 121.142 121.223 -0.246 0.000 2.083 495 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 495 L C 2.386 179.271 176.870 0.025 0.000 1.083 495 L CA 1.980 56.690 54.840 -0.216 0.000 0.752 495 L CB -0.752 40.971 42.059 -0.561 0.000 0.899 495 L HN 0.409 nan 8.230 nan 0.000 0.433 496 D N 0.328 120.669 120.400 -0.099 0.000 2.097 496 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 496 D C 2.140 178.436 176.300 -0.008 0.000 0.984 496 D CA 1.166 55.127 54.000 -0.064 0.000 0.826 496 D CB 0.181 40.743 40.800 -0.397 0.000 0.973 496 D HN -0.065 nan 8.370 nan 0.000 0.460 497 K N 0.317 120.688 120.400 -0.049 0.000 2.152 497 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 497 K C 2.021 178.622 176.600 0.002 0.000 1.048 497 K CA 1.009 57.280 56.287 -0.027 0.000 0.933 497 K CB -0.402 32.077 32.500 -0.035 0.000 0.721 497 K HN 0.485 nan 8.250 nan 0.000 0.447 498 R N -0.094 120.434 120.500 0.047 0.000 2.320 498 R HA 0.135 4.473 4.340 -0.003 0.000 0.211 498 R C 0.848 177.213 176.300 0.109 0.000 0.931 498 R CA 0.457 56.603 56.100 0.077 0.000 1.071 498 R CB 0.046 30.421 30.300 0.125 0.000 1.025 498 R HN -0.102 nan 8.270 nan 0.000 0.495 499 T N -0.399 114.224 114.554 0.116 0.000 3.556 499 T HA 0.152 4.500 4.350 -0.003 0.000 0.204 499 T C -0.221 174.455 174.700 -0.041 0.000 0.896 499 T CA 0.090 62.265 62.100 0.124 0.000 1.380 499 T CB 0.378 69.432 68.868 0.310 0.000 1.584 499 T HN 0.086 nan 8.240 nan 0.000 0.411 500 D N 1.239 121.591 120.400 -0.080 0.000 2.826 500 D HA 0.191 4.829 4.640 -0.003 0.000 0.239 500 D C -2.181 174.003 176.300 -0.193 0.000 1.329 500 D CA -0.831 52.964 54.000 -0.342 0.000 0.854 500 D CB 1.707 42.027 40.800 -0.799 0.000 1.494 500 D HN 0.114 nan 8.370 nan 0.000 0.540 501 P HA -0.122 nan 4.420 nan 0.000 0.228 501 P C 1.119 178.423 177.300 0.006 0.000 1.151 501 P CA 0.964 64.053 63.100 -0.018 0.000 0.770 501 P CB 0.013 31.701 31.700 -0.020 0.000 0.786 502 T N -6.855 107.667 114.554 -0.053 0.000 3.107 502 T HA 0.081 4.429 4.350 -0.003 0.000 0.249 502 T C 0.271 175.137 174.700 0.277 0.000 1.096 502 T CA -0.446 61.698 62.100 0.072 0.000 1.012 502 T CB -0.347 68.565 68.868 0.073 0.000 0.977 502 T HN -0.107 nan 8.240 nan 0.000 0.527 503 W N 2.373 123.658 121.300 -0.024 0.000 2.576 503 W HA 0.550 5.208 4.660 -0.003 0.000 0.360 503 W C -2.688 173.712 176.519 -0.198 0.000 1.109 503 W CA -3.226 54.060 57.345 -0.098 0.000 1.237 503 W CB 0.262 29.685 29.460 -0.062 0.000 1.369 503 W HN -0.159 nan 8.180 nan 0.000 0.609 504 P HA 0.130 nan 4.420 nan 0.000 0.282 504 P C -0.380 176.766 177.300 -0.256 0.000 1.262 504 P CA 0.136 62.898 63.100 -0.563 0.000 0.773 504 P CB 1.193 32.199 31.700 -1.157 0.000 0.879 505 T N 2.785 117.266 114.554 -0.121 0.000 2.824 505 T HA 0.470 4.818 4.350 -0.003 0.000 0.280 505 T C -0.238 174.451 174.700 -0.018 0.000 0.995 505 T CA -0.049 62.036 62.100 -0.024 0.000 1.009 505 T CB 0.740 69.626 68.868 0.029 0.000 0.955 505 T HN 0.271 nan 8.240 nan 0.000 0.452 506 T N 2.988 117.498 114.554 -0.073 0.000 2.881 506 T HA 0.334 4.682 4.350 -0.003 0.000 0.291 506 T C -1.066 173.634 174.700 0.000 0.000 0.990 506 T CA -0.616 61.507 62.100 0.037 0.000 0.976 506 T CB 0.590 69.538 68.868 0.135 0.000 0.970 506 T HN 0.517 nan 8.240 nan 0.000 0.438 507 W N 3.724 125.182 121.300 0.264 0.000 2.332 507 W HA 0.608 5.266 4.660 -0.003 0.000 0.306 507 W C -0.319 176.391 176.519 0.318 0.000 1.149 507 W CA -0.935 56.560 57.345 0.251 0.000 1.271 507 W CB 0.607 30.151 29.460 0.141 0.000 1.243 507 W HN 0.539 nan 8.180 nan 0.000 0.459 508 F N 4.516 124.701 119.950 0.391 0.000 2.469 508 F HA 0.738 5.263 4.527 -0.004 0.000 0.332 508 F C -1.010 174.956 175.800 0.278 0.000 1.103 508 F CA -1.409 56.758 58.000 0.278 0.000 0.979 508 F CB 1.123 40.229 39.000 0.177 0.000 1.137 508 F HN -0.064 nan 8.300 nan 0.000 0.463 509 V N 7.666 127.235 119.914 -0.575 0.000 2.443 509 V HA 0.415 4.533 4.120 -0.003 0.000 0.293 509 V C -2.286 173.276 176.094 -0.887 0.000 1.021 509 V CA -1.610 60.386 62.300 -0.506 0.000 0.848 509 V CB 1.712 33.480 31.823 -0.092 0.000 0.998 509 V HN 0.643 nan 8.190 nan 0.000 0.424 510 P HA 0.254 nan 4.420 nan 0.000 0.282 510 P C -0.775 176.520 177.300 -0.009 0.000 1.249 510 P CA -0.597 62.310 63.100 -0.322 0.000 0.806 510 P CB 0.963 32.706 31.700 0.072 0.000 0.984 511 N N 1.803 120.535 118.700 0.054 0.000 2.492 511 N HA 0.170 4.908 4.740 -0.003 0.000 0.262 511 N C 0.088 175.652 175.510 0.090 0.000 1.202 511 N CA 0.119 53.203 53.050 0.056 0.000 0.926 511 N CB 0.060 38.536 38.487 -0.019 0.000 1.078 511 N HN 0.376 nan 8.380 nan 0.000 0.454 512 L N 0.611 121.895 121.223 0.101 0.000 2.344 512 L HA 0.421 4.759 4.340 -0.003 0.000 0.272 512 L C 1.524 178.448 176.870 0.090 0.000 1.035 512 L CA -0.452 54.479 54.840 0.152 0.000 0.807 512 L CB 1.593 43.731 42.059 0.133 0.000 1.237 512 L HN 0.656 nan 8.230 nan 0.000 0.442 513 T N -3.799 110.831 114.554 0.126 0.000 3.004 513 T HA 0.199 4.547 4.350 -0.003 0.000 0.266 513 T C 1.120 175.870 174.700 0.084 0.000 0.986 513 T CA 0.385 62.529 62.100 0.072 0.000 0.902 513 T CB 0.631 69.525 68.868 0.043 0.000 1.118 513 T HN 0.934 nan 8.240 nan 0.000 0.522 514 G N 2.153 111.017 108.800 0.107 0.000 2.153 514 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.252 514 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.252 514 G C -0.214 174.733 174.900 0.078 0.000 0.994 514 G CA 0.655 45.804 45.100 0.082 0.000 0.698 514 G HN 1.099 nan 8.290 nan 0.000 0.521 515 E N -2.136 118.126 120.200 0.103 0.000 2.449 515 E HA 0.637 4.985 4.350 -0.003 0.000 0.278 515 E C 1.034 177.706 176.600 0.120 0.000 0.992 515 E CA -0.443 56.010 56.400 0.088 0.000 0.807 515 E CB 0.997 30.739 29.700 0.069 0.000 1.350 515 E HN 1.667 nan 8.360 nan 0.000 0.462 516 G N 0.961 109.811 108.800 0.083 0.000 2.634 516 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.309 516 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.309 516 G C 0.816 175.736 174.900 0.034 0.000 1.265 516 G CA 1.200 46.347 45.100 0.078 0.000 0.998 516 G HN 1.317 nan 8.290 nan 0.000 0.551 517 A N -1.007 121.802 122.820 -0.019 0.000 2.337 517 A HA 0.649 4.967 4.320 -0.003 0.000 0.227 517 A C 0.953 178.229 177.584 -0.513 0.000 1.259 517 A CA 0.854 52.731 52.037 -0.267 0.000 0.870 517 A CB -0.159 18.618 19.000 -0.373 0.000 0.927 517 A HN 0.701 nan 8.150 nan 0.000 0.497 518 F N -0.624 119.339 119.950 0.021 0.000 2.855 518 F HA 0.282 4.806 4.527 -0.004 0.000 0.317 518 F C 1.563 177.379 175.800 0.027 0.000 1.169 518 F CA -0.337 57.681 58.000 0.029 0.000 1.299 518 F CB 0.466 39.485 39.000 0.032 0.000 0.962 518 F HN 0.183 nan 8.300 nan 0.000 0.506 519 K N 0.809 121.271 120.400 0.104 0.000 2.155 519 K HA -0.071 4.247 4.320 -0.003 0.000 0.203 519 K C -0.414 176.236 176.600 0.083 0.000 1.052 519 K CA 1.607 57.946 56.287 0.087 0.000 0.948 519 K CB 0.134 32.669 32.500 0.058 0.000 0.728 519 K HN 0.479 nan 8.250 nan 0.000 0.448 520 D N -3.191 117.249 120.400 0.066 0.000 2.639 520 D HA 0.050 4.688 4.640 -0.003 0.000 0.271 520 D C 0.572 176.893 176.300 0.034 0.000 1.254 520 D CA -0.759 53.284 54.000 0.072 0.000 0.810 520 D CB 1.234 42.083 40.800 0.083 0.000 1.351 520 D HN -0.251 nan 8.370 nan 0.000 0.427 521 V N -0.234 119.715 119.914 0.058 0.000 2.407 521 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 521 V C 1.939 177.897 176.094 -0.226 0.000 1.055 521 V CA 1.758 64.072 62.300 0.023 0.000 1.049 521 V CB -1.031 30.914 31.823 0.203 0.000 0.662 521 V HN 0.653 nan 8.190 nan 0.000 0.455 522 Y N 1.615 121.585 120.300 -0.549 0.000 2.128 522 Y HA -0.276 4.272 4.550 -0.003 0.000 0.284 522 Y C 2.701 178.360 175.900 -0.402 0.000 1.154 522 Y CA 1.952 59.529 58.100 -0.872 0.000 1.149 522 Y CB -0.442 37.647 38.460 -0.618 0.000 0.976 522 Y HN 0.214 nan 8.280 nan 0.000 0.505 523 S N -0.531 114.977 115.700 -0.320 0.000 2.399 523 S HA -0.179 4.289 4.470 -0.003 0.000 0.231 523 S C 2.100 176.479 174.600 -0.368 0.000 1.022 523 S CA 1.301 59.300 58.200 -0.334 0.000 0.983 523 S CB -0.637 62.478 63.200 -0.142 0.000 0.803 523 S HN 0.359 nan 8.310 nan 0.000 0.480 524 V N 1.787 121.507 119.914 -0.324 0.000 2.295 524 V HA -0.189 3.929 4.120 -0.003 0.000 0.246 524 V C 2.249 178.270 176.094 -0.122 0.000 1.049 524 V CA 2.105 64.240 62.300 -0.274 0.000 1.024 524 V CB -0.537 31.211 31.823 -0.124 0.000 0.648 524 V HN 0.518 nan 8.190 nan 0.000 0.447 525 M N 0.545 120.030 119.600 -0.193 0.000 2.156 525 M HA -0.133 4.345 4.480 -0.003 0.000 0.264 525 M C 1.996 178.201 176.300 -0.159 0.000 1.067 525 M CA 1.965 57.194 55.300 -0.119 0.000 1.131 525 M CB -0.374 32.159 32.600 -0.112 0.000 1.368 525 M HN 0.383 nan 8.290 nan 0.000 0.416 526 N N 0.754 119.191 118.700 -0.439 0.000 2.289 526 N HA -0.142 4.596 4.740 -0.003 0.000 0.184 526 N C 0.876 176.271 175.510 -0.190 0.000 1.016 526 N CA 1.301 54.101 53.050 -0.416 0.000 0.872 526 N CB -0.191 37.831 38.487 -0.775 0.000 0.973 526 N HN 0.460 nan 8.380 nan 0.000 0.433 527 N N -0.848 117.762 118.700 -0.149 0.000 2.280 527 N HA -0.055 4.683 4.740 -0.003 0.000 0.192 527 N C -0.591 174.916 175.510 -0.005 0.000 1.109 527 N CA -0.130 52.867 53.050 -0.089 0.000 0.855 527 N CB 0.134 38.538 38.487 -0.140 0.000 0.974 527 N HN 0.338 nan 8.380 nan 0.000 0.482 528 W N 1.073 122.293 121.300 -0.134 0.000 2.253 528 W HA 0.113 4.772 4.660 -0.002 0.000 0.322 528 W C 1.057 177.529 176.519 -0.079 0.000 1.342 528 W CA -0.164 57.130 57.345 -0.085 0.000 1.218 528 W CB 0.901 30.325 29.460 -0.060 0.000 1.205 528 W HN 0.043 nan 8.180 nan 0.000 0.551 529 G N 3.101 111.633 108.800 -0.447 0.000 3.088 529 G HA2 0.371 4.329 3.960 -0.003 0.000 0.212 529 G HA3 0.371 4.329 3.960 -0.003 0.000 0.212 529 G C -0.091 174.689 174.900 -0.200 0.000 1.173 529 G CA 0.507 45.436 45.100 -0.285 0.000 0.779 529 G HN 0.529 nan 8.290 nan 0.000 0.540 530 A N 0.079 122.832 122.820 -0.111 0.000 2.581 530 A HA 0.528 4.846 4.320 -0.003 0.000 0.290 530 A C 0.628 178.277 177.584 0.107 0.000 1.119 530 A CA -0.228 51.786 52.037 -0.039 0.000 0.670 530 A CB 0.404 19.347 19.000 -0.096 0.000 1.280 530 A HN 0.052 nan 8.150 nan 0.000 0.425 531 N N 0.005 118.683 118.700 -0.037 0.000 2.463 531 N HA 0.018 4.756 4.740 -0.003 0.000 0.181 531 N C 0.216 175.783 175.510 0.095 0.000 1.078 531 N CA 0.779 53.817 53.050 -0.020 0.000 0.902 531 N CB -0.210 38.184 38.487 -0.155 0.000 0.970 531 N HN 0.772 nan 8.380 nan 0.000 0.451 532 H N -0.868 118.259 119.070 0.095 0.000 2.710 532 H HA 0.642 5.196 4.556 -0.004 0.000 0.361 532 H C -0.332 175.040 175.328 0.073 0.000 1.175 532 H CA -1.163 54.880 56.048 -0.008 0.000 1.206 532 H CB 2.172 31.834 29.762 -0.166 0.000 1.750 532 H HN 0.323 nan 8.280 nan 0.000 0.553 533 C N -0.372 118.950 119.300 0.036 0.000 3.318 533 C HA 0.739 5.197 4.460 -0.003 0.000 0.322 533 C C -0.622 174.272 174.990 -0.161 0.000 1.398 533 C CA -0.892 58.169 59.018 0.071 0.000 1.339 533 C CB 1.292 29.035 27.740 0.006 0.000 1.668 533 C HN 0.732 nan 8.230 nan 0.000 0.462 534 S N 0.229 115.883 115.700 -0.077 0.000 2.500 534 S HA 0.814 5.282 4.470 -0.003 0.000 0.301 534 S C -0.989 173.580 174.600 -0.053 0.000 1.092 534 S CA -0.574 57.570 58.200 -0.093 0.000 1.030 534 S CB 0.445 63.611 63.200 -0.057 0.000 1.031 534 S HN 0.681 nan 8.310 nan 0.000 0.483 535 I N 3.338 123.883 120.570 -0.043 0.000 2.378 535 I HA 0.455 4.623 4.170 -0.003 0.000 0.291 535 I C 0.062 176.199 176.117 0.033 0.000 0.992 535 I CA -0.545 60.729 61.300 -0.043 0.000 1.154 535 I CB 1.949 39.919 38.000 -0.051 0.000 1.315 535 I HN 0.528 nan 8.210 nan 0.000 0.448 536 S N 5.214 120.939 115.700 0.041 0.000 2.513 536 S HA 0.450 4.918 4.470 -0.003 0.000 0.299 536 S C -0.842 173.809 174.600 0.085 0.000 1.087 536 S CA -0.510 57.743 58.200 0.089 0.000 1.012 536 S CB 1.039 64.292 63.200 0.088 0.000 1.044 536 S HN 0.438 nan 8.310 nan 0.000 0.485 537 Y N 4.192 124.511 120.300 0.033 0.000 2.480 537 Y HA 0.469 5.017 4.550 -0.003 0.000 0.338 537 Y C 0.582 176.483 175.900 0.002 0.000 1.220 537 Y CA 1.401 59.509 58.100 0.013 0.000 1.430 537 Y CB -0.015 38.448 38.460 0.004 0.000 1.311 537 Y HN 1.222 nan 8.280 nan 0.000 0.575 538 G N 3.500 111.594 108.800 -1.176 0.000 2.707 538 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.686 538 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.686 538 G C -1.443 173.257 174.900 -0.333 0.000 1.315 538 G CA -0.544 43.991 45.100 -0.942 0.000 0.832 538 G HN 1.059 nan 8.290 nan 0.000 0.573 539 H N 0.277 119.167 119.070 -0.299 0.000 2.746 539 H HA 0.420 4.974 4.556 -0.003 0.000 0.269 539 H C 1.449 176.705 175.328 -0.120 0.000 1.248 539 H CA -0.057 55.881 56.048 -0.182 0.000 1.258 539 H CB 0.281 29.946 29.762 -0.162 0.000 1.441 539 H HN 0.572 nan 8.280 nan 0.000 0.508 540 I N -0.640 119.946 120.570 0.027 0.000 3.914 540 I HA 0.341 4.509 4.170 -0.003 0.000 0.333 540 I C 1.653 177.770 176.117 0.000 0.000 1.449 540 I CA -0.263 61.040 61.300 0.005 0.000 1.135 540 I CB 0.464 38.469 38.000 0.008 0.000 1.073 540 I HN 0.490 nan 8.210 nan 0.000 0.401 541 G N 1.649 110.444 108.800 -0.008 0.000 2.440 541 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 541 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 541 G C 1.678 176.539 174.900 -0.064 0.000 1.154 541 G CA 1.022 46.104 45.100 -0.030 0.000 0.767 541 G HN 0.565 nan 8.290 nan 0.000 0.552 542 A N 0.974 123.762 122.820 -0.054 0.000 1.902 542 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 542 A C 2.104 179.667 177.584 -0.036 0.000 1.181 542 A CA 2.080 54.087 52.037 -0.050 0.000 0.623 542 A CB -0.377 18.609 19.000 -0.024 0.000 0.818 542 A HN 0.282 nan 8.150 nan 0.000 0.443 543 D N 0.117 120.498 120.400 -0.032 0.000 2.117 543 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 543 D C 1.942 178.199 176.300 -0.071 0.000 0.987 543 D CA 1.008 54.982 54.000 -0.043 0.000 0.829 543 D CB -0.373 40.404 40.800 -0.038 0.000 0.961 543 D HN 0.441 nan 8.370 nan 0.000 0.460 544 L N 0.450 121.638 121.223 -0.058 0.000 2.083 544 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 544 L C 2.521 179.326 176.870 -0.108 0.000 1.083 544 L CA 0.637 55.434 54.840 -0.071 0.000 0.752 544 L CB -0.220 41.837 42.059 -0.003 0.000 0.899 544 L HN 0.025 nan 8.230 nan 0.000 0.433 545 I N -0.749 119.755 120.570 -0.111 0.000 2.226 545 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 545 I C 2.463 178.499 176.117 -0.134 0.000 1.100 545 I CA 1.461 62.675 61.300 -0.143 0.000 1.374 545 I CB -0.378 37.501 38.000 -0.201 0.000 1.057 545 I HN 0.258 nan 8.210 nan 0.000 0.413 546 T N 1.267 115.766 114.554 -0.092 0.000 2.708 546 T HA -0.190 4.158 4.350 -0.003 0.000 0.266 546 T C 1.942 176.572 174.700 -0.117 0.000 1.037 546 T CA 1.322 63.381 62.100 -0.068 0.000 1.146 546 T CB -0.362 68.485 68.868 -0.035 0.000 0.865 546 T HN 0.313 nan 8.240 nan 0.000 0.435 547 L N 0.882 122.002 121.223 -0.172 0.000 2.046 547 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 547 L C 2.682 179.406 176.870 -0.245 0.000 1.077 547 L CA 1.708 56.402 54.840 -0.243 0.000 0.747 547 L CB -0.568 41.291 42.059 -0.333 0.000 0.896 547 L HN 0.255 nan 8.230 nan 0.000 0.432 548 A N -0.282 122.406 122.820 -0.220 0.000 1.908 548 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 548 A C 2.494 180.029 177.584 -0.082 0.000 1.181 548 A CA 2.061 54.010 52.037 -0.147 0.000 0.627 548 A CB -1.045 17.898 19.000 -0.095 0.000 0.818 548 A HN 0.700 nan 8.150 nan 0.000 0.445 549 S N 0.007 115.611 115.700 -0.160 0.000 2.383 549 S HA -0.096 4.372 4.470 -0.003 0.000 0.227 549 S C 1.850 176.347 174.600 -0.172 0.000 1.026 549 S CA 1.343 59.366 58.200 -0.295 0.000 0.981 549 S CB -0.742 61.984 63.200 -0.790 0.000 0.818 549 S HN 0.479 nan 8.310 nan 0.000 0.472 550 I N 1.286 121.813 120.570 -0.072 0.000 2.286 550 I HA -0.080 4.088 4.170 -0.003 0.000 0.248 550 I C 1.968 178.109 176.117 0.040 0.000 1.115 550 I CA 1.155 62.469 61.300 0.022 0.000 1.392 550 I CB -0.305 37.705 38.000 0.016 0.000 1.065 550 I HN 0.286 nan 8.210 nan 0.000 0.418 551 L N -0.046 121.192 121.223 0.025 0.000 2.599 551 L HA 0.056 4.394 4.340 -0.003 0.000 0.230 551 L C 0.622 177.619 176.870 0.212 0.000 1.141 551 L CA -0.031 54.868 54.840 0.099 0.000 0.877 551 L CB -0.139 41.969 42.059 0.082 0.000 1.009 551 L HN 0.199 nan 8.230 nan 0.000 0.447 552 R N 0.236 120.862 120.500 0.209 0.000 3.651 552 R HA -0.136 4.202 4.340 -0.003 0.000 0.292 552 R C -0.668 175.809 176.300 0.296 0.000 1.161 552 R CA 0.613 56.877 56.100 0.273 0.000 0.787 552 R CB -2.451 27.949 30.300 0.167 0.000 1.249 552 R HN 0.278 nan 8.270 nan 0.000 0.476 553 I N 2.040 122.738 120.570 0.212 0.000 2.328 553 I HA 0.302 4.470 4.170 -0.003 0.000 0.287 553 I C -1.668 174.452 176.117 0.005 0.000 1.012 553 I CA -2.205 59.159 61.300 0.108 0.000 1.195 553 I CB 1.546 39.601 38.000 0.093 0.000 1.350 553 I HN -0.124 nan 8.210 nan 0.000 0.464 554 P HA 0.062 nan 4.420 nan 0.000 0.272 554 P C -0.592 176.578 177.300 -0.218 0.000 1.223 554 P CA -0.139 62.784 63.100 -0.294 0.000 0.784 554 P CB 1.389 32.612 31.700 -0.795 0.000 0.923 555 V N 4.233 124.061 119.914 -0.143 0.000 2.294 555 V HA 0.099 4.217 4.120 -0.003 0.000 0.272 555 V C 1.817 177.960 176.094 0.081 0.000 1.027 555 V CA -0.448 61.855 62.300 0.005 0.000 0.823 555 V CB 0.234 32.112 31.823 0.090 0.000 1.030 555 V HN 0.653 nan 8.190 nan 0.000 0.457 556 N N 4.743 123.493 118.700 0.083 0.000 2.457 556 N HA 0.002 4.740 4.740 -0.003 0.000 0.180 556 N C 0.253 175.854 175.510 0.151 0.000 1.050 556 N CA 0.485 53.653 53.050 0.196 0.000 0.906 556 N CB 0.779 39.360 38.487 0.158 0.000 0.968 556 N HN 0.626 nan 8.380 nan 0.000 0.445 557 M N 0.284 119.975 119.600 0.152 0.000 2.294 557 M HA 0.222 4.700 4.480 -0.003 0.000 0.280 557 M C -2.309 174.204 176.300 0.355 0.000 1.085 557 M CA -0.451 54.970 55.300 0.203 0.000 0.969 557 M CB 1.605 34.276 32.600 0.119 0.000 1.770 557 M HN 0.328 nan 8.290 nan 0.000 0.485 558 H N 1.981 121.266 119.070 0.358 0.000 3.060 558 H HA 0.495 5.048 4.556 -0.004 0.000 0.330 558 H C -1.760 173.450 175.328 -0.196 0.000 1.305 558 H CA -0.804 55.340 56.048 0.160 0.000 1.209 558 H CB 0.492 30.295 29.762 0.068 0.000 1.913 558 H HN 0.623 nan 8.280 nan 0.000 0.534 559 N N 1.609 120.061 118.700 -0.413 0.000 2.401 559 N HA 0.183 4.921 4.740 -0.003 0.000 0.264 559 N C -1.107 174.291 175.510 -0.187 0.000 1.238 559 N CA -0.354 52.282 53.050 -0.691 0.000 0.889 559 N CB 0.365 38.036 38.487 -1.360 0.000 1.196 559 N HN 0.325 nan 8.380 nan 0.000 0.511 560 V N 1.493 121.511 119.914 0.174 0.000 2.498 560 V HA 0.320 4.438 4.120 -0.003 0.000 0.279 560 V C -1.951 174.196 176.094 0.088 0.000 1.048 560 V CA -1.468 60.868 62.300 0.062 0.000 0.967 560 V CB 1.039 32.834 31.823 -0.046 0.000 0.988 560 V HN 0.129 nan 8.190 nan 0.000 0.473 561 P HA 0.033 nan 4.420 nan 0.000 0.264 561 P C 0.767 178.106 177.300 0.065 0.000 1.183 561 P CA 0.059 63.179 63.100 0.033 0.000 0.763 561 P CB 0.503 32.211 31.700 0.013 0.000 0.807 562 E N 3.461 123.710 120.200 0.082 0.000 2.130 562 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 562 E C 1.549 178.193 176.600 0.073 0.000 0.998 562 E CA 1.439 57.898 56.400 0.097 0.000 0.806 562 E CB -0.414 29.339 29.700 0.089 0.000 0.738 562 E HN 0.650 nan 8.360 nan 0.000 0.459 563 E N 0.901 121.132 120.200 0.051 0.000 2.333 563 E HA -0.167 4.181 4.350 -0.003 0.000 0.198 563 E C 1.253 177.870 176.600 0.028 0.000 1.007 563 E CA 0.841 57.264 56.400 0.039 0.000 0.845 563 E CB -0.070 29.644 29.700 0.023 0.000 0.766 563 E HN 0.060 nan 8.360 nan 0.000 0.507 564 K N 0.705 121.120 120.400 0.026 0.000 2.367 564 K HA 0.269 4.587 4.320 -0.003 0.000 0.194 564 K C 0.848 177.472 176.600 0.039 0.000 1.027 564 K CA -0.196 56.098 56.287 0.011 0.000 1.075 564 K CB 0.351 32.848 32.500 -0.005 0.000 0.845 564 K HN 0.224 nan 8.250 nan 0.000 0.529 565 I N 1.870 122.474 120.570 0.057 0.000 2.587 565 I HA -0.054 4.114 4.170 -0.003 0.000 0.284 565 I C -0.272 175.956 176.117 0.185 0.000 1.134 565 I CA -0.028 61.312 61.300 0.066 0.000 1.410 565 I CB 0.046 38.081 38.000 0.057 0.000 1.392 565 I HN -0.163 nan 8.210 nan 0.000 0.545 566 F N 7.947 127.886 119.950 -0.018 0.000 2.577 566 F HA 0.542 5.068 4.527 -0.001 0.000 0.344 566 F C -0.359 175.495 175.800 0.091 0.000 1.145 566 F CA -0.688 57.343 58.000 0.052 0.000 0.996 566 F CB 0.541 39.582 39.000 0.069 0.000 1.248 566 F HN 0.369 nan 8.300 nan 0.000 0.447 567 R N 4.475 124.821 120.500 -0.255 0.000 2.912 567 R HA 0.579 4.917 4.340 -0.003 0.000 0.262 567 R C -2.717 172.912 176.300 -1.119 0.000 1.057 567 R CA -2.221 53.451 56.100 -0.714 0.000 0.981 567 R CB 1.572 31.353 30.300 -0.865 0.000 1.201 567 R HN 0.307 nan 8.270 nan 0.000 0.484 568 P HA -0.064 nan 4.420 nan 0.000 0.268 568 P C -0.170 176.891 177.300 -0.399 0.000 1.208 568 P CA 0.345 62.691 63.100 -1.257 0.000 0.777 568 P CB 0.536 31.713 31.700 -0.872 0.000 0.875 569 D N 2.374 122.632 120.400 -0.237 0.000 2.190 569 D HA -0.211 4.427 4.640 -0.003 0.000 0.200 569 D C 1.810 178.178 176.300 0.114 0.000 0.992 569 D CA 1.834 55.824 54.000 -0.018 0.000 0.854 569 D CB -0.302 40.499 40.800 0.002 0.000 0.936 569 D HN 0.345 nan 8.370 nan 0.000 0.462 570 A N -0.022 122.906 122.820 0.180 0.000 1.978 570 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 570 A C 2.203 180.031 177.584 0.407 0.000 1.170 570 A CA 1.011 53.207 52.037 0.265 0.000 0.636 570 A CB -1.243 17.926 19.000 0.282 0.000 0.810 570 A HN 0.518 nan 8.150 nan 0.000 0.448 571 W N 0.968 122.315 121.300 0.079 0.000 2.342 571 W HA -0.238 4.423 4.660 0.001 0.000 0.297 571 W C 2.816 179.441 176.519 0.177 0.000 1.213 571 W CA 1.735 59.159 57.345 0.133 0.000 1.251 571 W CB -0.396 29.058 29.460 -0.010 0.000 1.136 571 W HN 0.609 nan 8.180 nan 0.000 0.526 572 S N -0.298 115.589 115.700 0.311 0.000 2.419 572 S HA -0.193 4.275 4.470 -0.003 0.000 0.233 572 S C 1.613 176.283 174.600 0.117 0.000 1.016 572 S CA 1.036 59.350 58.200 0.190 0.000 0.974 572 S CB -0.551 62.729 63.200 0.134 0.000 0.786 572 S HN 0.051 nan 8.310 nan 0.000 0.492 573 M N 0.291 119.935 119.600 0.074 0.000 2.460 573 M HA 0.193 4.671 4.480 -0.003 0.000 0.263 573 M C 0.629 176.769 176.300 -0.267 0.000 1.071 573 M CA 0.806 56.032 55.300 -0.123 0.000 1.096 573 M CB -1.252 31.205 32.600 -0.238 0.000 1.408 573 M HN 0.366 nan 8.290 nan 0.000 0.463 574 F N 0.117 120.050 119.950 -0.028 0.000 2.693 574 F HA 0.446 4.968 4.527 -0.008 0.000 0.303 574 F C 1.068 176.863 175.800 -0.008 0.000 1.097 574 F CA -0.104 57.866 58.000 -0.051 0.000 1.330 574 F CB 0.290 39.208 39.000 -0.137 0.000 1.067 574 F HN 0.181 nan 8.300 nan 0.000 0.565 575 G N -0.072 108.813 108.800 0.142 0.000 2.462 575 G HA2 0.179 4.137 3.960 -0.003 0.000 0.424 575 G HA3 0.179 4.137 3.960 -0.003 0.000 0.424 575 G C 0.160 175.134 174.900 0.123 0.000 1.573 575 G CA -0.248 44.922 45.100 0.116 0.000 0.913 575 G HN 0.062 nan 8.290 nan 0.000 0.672 576 T N -1.556 113.054 114.554 0.093 0.000 2.971 576 T HA 0.246 4.594 4.350 -0.003 0.000 0.252 576 T C 1.721 176.472 174.700 0.086 0.000 1.022 576 T CA 0.883 63.039 62.100 0.094 0.000 0.980 576 T CB 0.292 69.205 68.868 0.075 0.000 1.044 576 T HN 0.488 nan 8.240 nan 0.000 0.501 577 K N 1.206 121.651 120.400 0.075 0.000 2.098 577 K HA 0.100 4.418 4.320 -0.003 0.000 0.203 577 K C 0.310 176.955 176.600 0.076 0.000 1.051 577 K CA 0.996 57.323 56.287 0.067 0.000 0.957 577 K CB 0.072 32.603 32.500 0.052 0.000 0.738 577 K HN 0.245 nan 8.250 nan 0.000 0.447 578 D N 0.769 121.220 120.400 0.086 0.000 2.462 578 D HA 0.145 4.783 4.640 -0.003 0.000 0.249 578 D C 0.698 177.076 176.300 0.129 0.000 1.117 578 D CA -0.184 53.873 54.000 0.095 0.000 0.900 578 D CB 0.557 41.404 40.800 0.079 0.000 1.039 578 D HN -0.057 nan 8.370 nan 0.000 0.516 579 L N 2.040 123.350 121.223 0.145 0.000 2.131 579 L HA -0.076 4.262 4.340 -0.003 0.000 0.210 579 L C 2.200 179.201 176.870 0.218 0.000 1.092 579 L CA 0.954 55.906 54.840 0.187 0.000 0.759 579 L CB -0.177 41.994 42.059 0.186 0.000 0.903 579 L HN 0.526 nan 8.230 nan 0.000 0.435 580 E N 0.568 120.890 120.200 0.204 0.000 2.028 580 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 580 E C 2.214 178.999 176.600 0.310 0.000 0.988 580 E CA 1.246 57.800 56.400 0.256 0.000 0.799 580 E CB -0.193 29.636 29.700 0.215 0.000 0.755 580 E HN 0.405 nan 8.360 nan 0.000 0.447 581 G N 0.657 109.582 108.800 0.208 0.000 2.440 581 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.218 581 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.218 581 G C 1.663 176.666 174.900 0.172 0.000 1.154 581 G CA 1.009 46.212 45.100 0.172 0.000 0.767 581 G HN 0.430 nan 8.290 nan 0.000 0.552 582 A N 0.775 123.692 122.820 0.161 0.000 1.933 582 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 582 A C 2.076 179.654 177.584 -0.011 0.000 1.175 582 A CA 2.192 54.306 52.037 0.129 0.000 0.628 582 A CB -0.484 18.634 19.000 0.196 0.000 0.814 582 A HN 0.369 nan 8.150 nan 0.000 0.444 583 D N -1.450 119.029 120.400 0.131 0.000 2.097 583 D HA -0.174 4.464 4.640 -0.003 0.000 0.195 583 D C 1.652 177.886 176.300 -0.110 0.000 0.989 583 D CA 1.482 55.557 54.000 0.124 0.000 0.827 583 D CB -0.323 40.610 40.800 0.222 0.000 0.966 583 D HN 0.525 nan 8.370 nan 0.000 0.456 584 Y N 0.680 120.949 120.300 -0.051 0.000 2.181 584 Y HA -0.056 4.491 4.550 -0.005 0.000 0.288 584 Y C 2.730 178.500 175.900 -0.215 0.000 1.146 584 Y CA 1.416 59.462 58.100 -0.089 0.000 1.164 584 Y CB -0.151 38.283 38.460 -0.042 0.000 0.982 584 Y HN -0.071 nan 8.280 nan 0.000 0.515 585 R N -0.443 119.994 120.500 -0.104 0.000 2.081 585 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 585 R C 2.492 178.268 176.300 -0.873 0.000 1.131 585 R CA 1.173 57.099 56.100 -0.290 0.000 0.960 585 R CB -0.621 29.636 30.300 -0.071 0.000 0.856 585 R HN 0.331 nan 8.270 nan 0.000 0.436 586 A N 0.543 122.586 122.820 -1.295 0.000 1.898 586 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 586 A C 2.387 179.272 177.584 -1.164 0.000 1.181 586 A CA 1.227 52.118 52.037 -1.911 0.000 0.620 586 A CB -0.735 16.797 19.000 -2.445 0.000 0.819 586 A HN 0.430 nan 8.150 nan 0.000 0.442 587 C N -0.768 118.101 119.300 -0.718 0.000 2.425 587 C HA -0.051 4.407 4.460 -0.003 0.000 0.277 587 C C 2.689 177.552 174.990 -0.210 0.000 1.280 587 C CA 1.433 60.272 59.018 -0.298 0.000 1.744 587 C CB -0.932 26.748 27.740 -0.101 0.000 1.989 587 C HN 0.728 nan 8.230 nan 0.000 0.491 588 K N 0.587 120.850 120.400 -0.228 0.000 2.076 588 K HA -0.078 4.240 4.320 -0.003 0.000 0.204 588 K C 2.049 178.564 176.600 -0.142 0.000 1.051 588 K CA 0.997 57.211 56.287 -0.123 0.000 0.949 588 K CB 0.015 32.472 32.500 -0.072 0.000 0.726 588 K HN 0.237 nan 8.250 nan 0.000 0.443 589 K N 0.605 120.863 120.400 -0.237 0.000 2.116 589 K HA 0.049 4.367 4.320 -0.003 0.000 0.203 589 K C 1.259 177.787 176.600 -0.121 0.000 1.052 589 K CA 0.638 56.841 56.287 -0.140 0.000 0.952 589 K CB -0.174 32.286 32.500 -0.067 0.000 0.729 589 K HN 0.180 nan 8.250 nan 0.000 0.446 590 L N 0.000 121.085 121.223 -0.230 0.000 2.949 590 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 590 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 590 L CB 0.000 41.929 42.059 -0.216 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502