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 3a9t_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 0.000 177.500 177.584 -0.140 0.000 1.274 2 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 2 A CB 0.000 18.919 19.000 -0.135 0.000 0.831 3 K N 1.890 122.235 120.400 -0.090 0.000 2.401 3 K HA 0.192 4.511 4.320 -0.001 0.000 0.278 3 K C -0.101 176.447 176.600 -0.088 0.000 1.018 3 K CA 0.176 56.421 56.287 -0.069 0.000 0.981 3 K CB 0.563 33.038 32.500 -0.042 0.000 0.933 3 K HN 0.636 nan 8.250 nan 0.000 0.477 4 D N 6.020 126.394 120.400 -0.043 0.000 2.371 4 D HA 0.023 4.662 4.640 -0.001 0.000 0.256 4 D C -1.501 174.799 176.300 -0.001 0.000 1.193 4 D CA -1.703 52.306 54.000 0.015 0.000 0.881 4 D CB 1.154 42.049 40.800 0.158 0.000 1.143 4 D HN 0.421 nan 8.370 nan 0.000 0.473 5 P HA -0.098 nan 4.420 nan 0.000 0.225 5 P C 0.756 178.006 177.300 -0.082 0.000 1.148 5 P CA 0.928 63.994 63.100 -0.057 0.000 0.779 5 P CB 0.587 32.236 31.700 -0.086 0.000 0.780 6 R N -2.648 117.758 120.500 -0.157 0.000 2.350 6 R HA 0.198 4.538 4.340 -0.001 0.000 0.199 6 R C 0.533 176.486 176.300 -0.579 0.000 0.876 6 R CA 0.130 55.962 56.100 -0.445 0.000 1.062 6 R CB 0.256 30.102 30.300 -0.757 0.000 1.263 6 R HN 0.215 nan 8.270 nan 0.000 0.641 7 Y N 0.336 120.695 120.300 0.098 0.000 2.496 7 Y HA 0.344 4.893 4.550 -0.001 0.000 0.331 7 Y C 0.638 176.563 175.900 0.042 0.000 1.140 7 Y CA -1.379 56.756 58.100 0.059 0.000 1.166 7 Y CB 0.879 39.372 38.460 0.055 0.000 1.249 7 Y HN -0.355 nan 8.280 nan 0.000 0.479 8 V N 2.037 122.066 119.914 0.191 0.000 2.928 8 V HA 0.263 4.382 4.120 -0.001 0.000 0.307 8 V C 0.887 177.038 176.094 0.096 0.000 1.105 8 V CA 0.998 63.362 62.300 0.106 0.000 1.223 8 V CB -0.224 31.651 31.823 0.085 0.000 0.930 8 V HN 1.104 nan 8.190 nan 0.000 0.499 9 G N 4.459 113.294 108.800 0.057 0.000 2.645 9 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.239 9 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.239 9 G C -0.444 174.473 174.900 0.028 0.000 1.331 9 G CA -0.057 45.067 45.100 0.041 0.000 0.890 9 G HN 0.802 nan 8.290 nan 0.000 0.572 10 N N -0.714 117.991 118.700 0.009 0.000 2.432 10 N HA 0.601 5.340 4.740 -0.001 0.000 0.292 10 N C 0.194 175.673 175.510 -0.051 0.000 1.193 10 N CA -0.707 52.324 53.050 -0.031 0.000 0.878 10 N CB 1.301 39.765 38.487 -0.039 0.000 1.252 10 N HN 0.571 nan 8.380 nan 0.000 0.520 11 L N 1.530 122.654 121.223 -0.165 0.000 2.426 11 L HA 0.257 4.596 4.340 -0.001 0.000 0.271 11 L C -1.912 174.883 176.870 -0.125 0.000 1.169 11 L CA -1.395 53.293 54.840 -0.253 0.000 0.836 11 L CB 0.027 41.571 42.059 -0.859 0.000 1.112 11 L HN 0.228 nan 8.230 nan 0.000 0.465 12 P HA 0.069 nan 4.420 nan 0.000 0.266 12 P C -1.058 176.319 177.300 0.128 0.000 1.195 12 P CA 0.143 63.282 63.100 0.064 0.000 0.768 12 P CB 0.494 32.238 31.700 0.074 0.000 0.838 13 K N 2.154 122.585 120.400 0.052 0.000 2.238 13 K HA 0.585 4.904 4.320 -0.001 0.000 0.239 13 K C -0.256 176.306 176.600 -0.063 0.000 0.987 13 K CA -0.874 55.431 56.287 0.029 0.000 0.857 13 K CB 1.548 34.040 32.500 -0.013 0.000 1.154 13 K HN 0.360 nan 8.250 nan 0.000 0.439 14 I N 1.346 121.852 120.570 -0.105 0.000 2.339 14 I HA 0.244 4.413 4.170 -0.001 0.000 0.290 14 I C 0.367 176.324 176.117 -0.266 0.000 0.994 14 I CA -0.588 60.621 61.300 -0.150 0.000 1.191 14 I CB 1.677 39.609 38.000 -0.112 0.000 1.343 14 I HN 0.631 nan 8.210 nan 0.000 0.458 15 G N 7.373 115.901 108.800 -0.454 0.000 2.332 15 G HA2 0.587 4.546 3.960 -0.001 0.000 0.310 15 G HA3 0.587 4.546 3.960 -0.001 0.000 0.310 15 G C -0.462 174.243 174.900 -0.324 0.000 1.123 15 G CA -0.382 44.144 45.100 -0.957 0.000 0.873 15 G HN 0.364 nan 8.290 nan 0.000 0.460 16 I N 1.806 122.343 120.570 -0.054 0.000 2.339 16 I HA 0.373 4.543 4.170 -0.001 0.000 0.290 16 I C 0.138 176.465 176.117 0.349 0.000 0.994 16 I CA -0.918 60.481 61.300 0.165 0.000 1.191 16 I CB 1.515 39.587 38.000 0.119 0.000 1.343 16 I HN 0.439 nan 8.210 nan 0.000 0.458 17 R N 7.336 128.023 120.500 0.311 0.000 2.272 17 R HA 0.365 4.704 4.340 -0.001 0.000 0.323 17 R C -2.500 173.871 176.300 0.118 0.000 1.002 17 R CA -1.508 54.733 56.100 0.234 0.000 0.900 17 R CB 1.156 31.590 30.300 0.223 0.000 1.151 17 R HN 0.371 nan 8.270 nan 0.000 0.507 18 P HA 0.046 nan 4.420 nan 0.000 0.287 18 P C -0.461 176.789 177.300 -0.084 0.000 1.307 18 P CA -0.297 62.798 63.100 -0.009 0.000 0.777 18 P CB 1.412 33.104 31.700 -0.013 0.000 0.883 19 T N 2.352 116.814 114.554 -0.154 0.000 2.928 19 T HA 0.733 5.082 4.350 -0.001 0.000 0.284 19 T C 0.045 174.533 174.700 -0.353 0.000 1.008 19 T CA -0.791 61.138 62.100 -0.285 0.000 1.057 19 T CB 1.416 70.015 68.868 -0.447 0.000 1.018 19 T HN 0.406 nan 8.240 nan 0.000 0.493 20 I N 0.108 120.448 120.570 -0.384 0.000 3.102 20 I HA 0.343 4.513 4.170 -0.001 0.000 0.310 20 I C -1.221 174.630 176.117 -0.443 0.000 1.246 20 I CA -1.034 60.056 61.300 -0.350 0.000 0.979 20 I CB 2.358 40.219 38.000 -0.230 0.000 1.267 20 I HN 0.722 nan 8.210 nan 0.000 0.451 21 D N 3.029 123.214 120.400 -0.359 0.000 2.425 21 D HA 0.105 4.745 4.640 -0.001 0.000 0.247 21 D C 0.916 177.020 176.300 -0.327 0.000 1.147 21 D CA 0.624 54.389 54.000 -0.391 0.000 0.879 21 D CB 1.915 42.646 40.800 -0.115 0.000 1.179 21 D HN 0.747 nan 8.370 nan 0.000 0.456 22 G N 4.074 112.592 108.800 -0.469 0.000 2.484 22 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.218 22 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.218 22 G C 0.911 175.853 174.900 0.071 0.000 1.130 22 G CA -0.053 44.984 45.100 -0.105 0.000 0.784 22 G HN 0.456 nan 8.290 nan 0.000 0.543 23 R N 1.172 121.751 120.500 0.131 0.000 2.446 23 R HA 0.241 4.580 4.340 -0.001 0.000 0.314 23 R C 0.517 176.845 176.300 0.046 0.000 1.003 23 R CA 0.192 56.359 56.100 0.112 0.000 1.018 23 R CB 0.402 30.783 30.300 0.135 0.000 0.945 23 R HN 0.284 nan 8.270 nan 0.000 0.419 24 R N 2.008 122.530 120.500 0.036 0.000 2.602 24 R HA 0.278 4.617 4.340 -0.001 0.000 0.237 24 R C 0.048 176.357 176.300 0.015 0.000 1.219 24 R CA -0.953 55.156 56.100 0.015 0.000 1.121 24 R CB 0.574 30.880 30.300 0.010 0.000 1.408 24 R HN 0.461 nan 8.270 nan 0.000 0.559 25 K N -0.123 120.281 120.400 0.007 0.000 3.096 25 K HA -0.246 4.073 4.320 -0.001 0.000 0.266 25 K C 0.224 176.829 176.600 0.008 0.000 1.043 25 K CA 0.750 57.041 56.287 0.007 0.000 0.758 25 K CB -1.415 31.090 32.500 0.009 0.000 1.260 25 K HN 1.120 nan 8.250 nan 0.000 0.481 26 G N -1.480 107.323 108.800 0.006 0.000 2.313 26 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.098 26 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.098 26 G C 0.608 175.510 174.900 0.003 0.000 1.736 26 G CA -0.210 44.894 45.100 0.007 0.000 1.073 26 G HN -0.013 nan 8.290 nan 0.000 0.293 27 V N 2.023 121.943 119.914 0.011 0.000 2.237 27 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 27 V C 2.752 178.836 176.094 -0.017 0.000 1.046 27 V CA 2.858 65.162 62.300 0.006 0.000 1.007 27 V CB -0.707 31.133 31.823 0.029 0.000 0.638 27 V HN 0.499 nan 8.190 nan 0.000 0.445 28 R N 0.134 120.621 120.500 -0.022 0.000 2.096 28 R HA -0.248 4.091 4.340 -0.001 0.000 0.240 28 R C 2.280 178.554 176.300 -0.045 0.000 1.139 28 R CA 2.231 58.302 56.100 -0.047 0.000 0.952 28 R CB -0.268 30.003 30.300 -0.047 0.000 0.854 28 R HN 0.577 nan 8.270 nan 0.000 0.436 29 E N 0.027 120.209 120.200 -0.030 0.000 2.160 29 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 29 E C 1.857 178.437 176.600 -0.032 0.000 0.991 29 E CA 1.725 58.108 56.400 -0.029 0.000 0.810 29 E CB -0.055 29.634 29.700 -0.019 0.000 0.742 29 E HN 0.480 nan 8.360 nan 0.000 0.466 30 S N -0.596 115.086 115.700 -0.031 0.000 2.562 30 S HA 0.045 4.514 4.470 -0.001 0.000 0.221 30 S C 1.444 176.014 174.600 -0.049 0.000 0.975 30 S CA 0.359 58.539 58.200 -0.033 0.000 0.918 30 S CB 0.097 63.283 63.200 -0.023 0.000 0.772 30 S HN 0.202 nan 8.310 nan 0.000 0.531 31 L N 0.029 121.215 121.223 -0.062 0.000 2.966 31 L HA 0.372 4.711 4.340 -0.001 0.000 0.262 31 L C 2.119 178.933 176.870 -0.094 0.000 1.165 31 L CA -0.061 54.726 54.840 -0.088 0.000 0.978 31 L CB 0.066 42.066 42.059 -0.099 0.000 1.337 31 L HN 0.093 nan 8.230 nan 0.000 0.563 32 E N 1.068 121.223 120.200 -0.075 0.000 2.097 32 E HA -0.293 4.056 4.350 -0.001 0.000 0.196 32 E C 1.713 178.273 176.600 -0.066 0.000 1.000 32 E CA 1.614 57.973 56.400 -0.069 0.000 0.804 32 E CB 0.263 29.931 29.700 -0.052 0.000 0.740 32 E HN 0.540 nan 8.360 nan 0.000 0.454 33 E N -0.287 119.876 120.200 -0.062 0.000 2.122 33 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 33 E C 1.840 178.396 176.600 -0.075 0.000 0.977 33 E CA 1.075 57.441 56.400 -0.056 0.000 0.820 33 E CB 0.200 29.873 29.700 -0.045 0.000 0.770 33 E HN 0.067 nan 8.360 nan 0.000 0.462 34 T N 0.143 114.636 114.554 -0.101 0.000 2.788 34 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 34 T C 1.804 176.401 174.700 -0.172 0.000 1.044 34 T CA 1.700 63.711 62.100 -0.147 0.000 1.139 34 T CB -0.334 68.422 68.868 -0.188 0.000 0.867 34 T HN 0.210 nan 8.240 nan 0.000 0.454 35 T N 1.788 116.249 114.554 -0.156 0.000 2.770 35 T HA -0.007 4.342 4.350 -0.001 0.000 0.263 35 T C 1.961 176.603 174.700 -0.097 0.000 1.039 35 T CA 1.031 63.038 62.100 -0.155 0.000 1.142 35 T CB -0.314 68.465 68.868 -0.149 0.000 0.868 35 T HN 0.133 nan 8.240 nan 0.000 0.435 36 M N 1.990 121.548 119.600 -0.070 0.000 2.175 36 M HA 0.032 4.511 4.480 -0.001 0.000 0.264 36 M C 1.692 177.982 176.300 -0.018 0.000 1.063 36 M CA 1.408 56.688 55.300 -0.033 0.000 1.119 36 M CB -0.870 31.713 32.600 -0.028 0.000 1.377 36 M HN 0.197 nan 8.290 nan 0.000 0.415 37 N N -0.960 117.720 118.700 -0.034 0.000 2.309 37 N HA -0.132 4.608 4.740 -0.001 0.000 0.182 37 N C 1.733 177.250 175.510 0.012 0.000 1.018 37 N CA 1.156 54.197 53.050 -0.014 0.000 0.876 37 N CB -0.143 38.326 38.487 -0.030 0.000 0.972 37 N HN 0.435 nan 8.380 nan 0.000 0.434 38 M N 0.813 120.404 119.600 -0.015 0.000 2.132 38 M HA -0.083 4.396 4.480 -0.001 0.000 0.263 38 M C 2.141 178.531 176.300 0.148 0.000 1.065 38 M CA 1.134 56.459 55.300 0.042 0.000 1.122 38 M CB 0.033 32.560 32.600 -0.123 0.000 1.365 38 M HN 0.165 nan 8.290 nan 0.000 0.411 39 A N 0.518 123.391 122.820 0.087 0.000 1.898 39 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 39 A C 2.016 179.657 177.584 0.095 0.000 1.181 39 A CA 1.729 53.832 52.037 0.111 0.000 0.620 39 A CB -0.518 18.529 19.000 0.078 0.000 0.819 39 A HN 0.521 nan 8.150 nan 0.000 0.442 40 K N -0.201 120.238 120.400 0.065 0.000 2.097 40 K HA -0.035 4.284 4.320 -0.001 0.000 0.206 40 K C 2.291 178.923 176.600 0.053 0.000 1.049 40 K CA 1.037 57.352 56.287 0.047 0.000 0.933 40 K CB -0.328 32.190 32.500 0.030 0.000 0.717 40 K HN 0.431 nan 8.250 nan 0.000 0.442 41 A N 1.203 124.074 122.820 0.084 0.000 1.902 41 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 41 A C 2.400 180.027 177.584 0.071 0.000 1.181 41 A CA 1.455 53.546 52.037 0.090 0.000 0.623 41 A CB -0.667 18.423 19.000 0.151 0.000 0.818 41 A HN 0.067 nan 8.150 nan 0.000 0.443 42 V N -0.180 119.802 119.914 0.113 0.000 2.307 42 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 42 V C 3.073 179.173 176.094 0.009 0.000 1.045 42 V CA 1.903 64.240 62.300 0.062 0.000 1.024 42 V CB -1.314 30.594 31.823 0.142 0.000 0.651 42 V HN 0.621 nan 8.190 nan 0.000 0.449 43 A N -0.094 122.737 122.820 0.019 0.000 1.883 43 A HA -0.313 4.006 4.320 -0.001 0.000 0.217 43 A C 2.361 179.915 177.584 -0.050 0.000 1.186 43 A CA 2.420 54.445 52.037 -0.021 0.000 0.624 43 A CB -0.564 18.431 19.000 -0.008 0.000 0.822 43 A HN 0.533 nan 8.150 nan 0.000 0.444 44 K N -0.794 119.588 120.400 -0.030 0.000 2.097 44 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 44 K C 1.931 178.492 176.600 -0.064 0.000 1.049 44 K CA 1.543 57.805 56.287 -0.042 0.000 0.933 44 K CB -0.280 32.210 32.500 -0.017 0.000 0.717 44 K HN 0.359 nan 8.250 nan 0.000 0.442 45 L N 1.528 122.716 121.223 -0.059 0.000 2.005 45 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 45 L C 1.988 178.789 176.870 -0.115 0.000 1.072 45 L CA 1.529 56.322 54.840 -0.078 0.000 0.744 45 L CB -0.378 41.631 42.059 -0.084 0.000 0.895 45 L HN 0.197 nan 8.230 nan 0.000 0.433 46 L N -0.768 120.379 121.223 -0.127 0.000 2.046 46 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 46 L C 2.467 179.169 176.870 -0.281 0.000 1.077 46 L CA 1.483 56.215 54.840 -0.179 0.000 0.747 46 L CB -0.721 41.246 42.059 -0.153 0.000 0.896 46 L HN 0.340 nan 8.230 nan 0.000 0.432 47 E N 0.156 120.202 120.200 -0.255 0.000 2.265 47 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 47 E C 1.530 177.878 176.600 -0.419 0.000 0.996 47 E CA 0.973 57.172 56.400 -0.337 0.000 0.832 47 E CB 0.090 29.665 29.700 -0.208 0.000 0.756 47 E HN 0.549 nan 8.360 nan 0.000 0.491 48 E N -0.451 119.589 120.200 -0.268 0.000 2.481 48 E HA 0.100 4.449 4.350 -0.001 0.000 0.198 48 E C 0.753 177.304 176.600 -0.082 0.000 1.027 48 E CA -0.053 56.254 56.400 -0.154 0.000 0.900 48 E CB 0.468 30.137 29.700 -0.052 0.000 0.993 48 E HN 0.160 nan 8.360 nan 0.000 0.482 49 N N -0.109 118.473 118.700 -0.198 0.000 2.166 49 N HA 0.076 4.815 4.740 -0.001 0.000 0.222 49 N C -0.560 174.920 175.510 -0.052 0.000 1.282 49 N CA 0.254 53.291 53.050 -0.022 0.000 0.890 49 N CB 2.092 40.557 38.487 -0.037 0.000 1.114 49 N HN -0.127 nan 8.380 nan 0.000 0.494 50 V N 2.265 121.965 119.914 -0.356 0.000 2.448 50 V HA 0.518 4.637 4.120 -0.001 0.000 0.295 50 V C -1.112 174.623 176.094 -0.598 0.000 1.025 50 V CA -0.515 61.607 62.300 -0.296 0.000 0.859 50 V CB 1.143 32.793 31.823 -0.288 0.000 0.988 50 V HN -0.072 nan 8.190 nan 0.000 0.431 51 F N 2.763 122.585 119.950 -0.213 0.000 2.551 51 F HA 0.606 5.132 4.527 -0.001 0.000 0.316 51 F C 0.061 175.738 175.800 -0.204 0.000 1.089 51 F CA -1.064 56.778 58.000 -0.264 0.000 0.915 51 F CB 1.287 40.182 39.000 -0.176 0.000 1.186 51 F HN 0.359 nan 8.300 nan 0.000 0.456 52 Y N 0.841 121.184 120.300 0.072 0.000 2.459 52 Y HA -0.084 4.465 4.550 -0.002 0.000 0.349 52 Y C 1.575 177.522 175.900 0.077 0.000 1.266 52 Y CA -0.350 57.780 58.100 0.049 0.000 1.483 52 Y CB 0.265 38.697 38.460 -0.047 0.000 1.362 52 Y HN 0.713 nan 8.280 nan 0.000 0.628 53 Y N 0.391 120.863 120.300 0.288 0.000 2.556 53 Y HA -0.229 4.320 4.550 -0.002 0.000 0.290 53 Y C 1.305 177.443 175.900 0.396 0.000 1.149 53 Y CA 0.976 59.238 58.100 0.270 0.000 1.329 53 Y CB -0.608 38.026 38.460 0.289 0.000 0.975 53 Y HN 0.565 nan 8.280 nan 0.000 0.561 54 N N -0.027 118.548 118.700 -0.207 0.000 2.230 54 N HA 0.196 4.935 4.740 -0.001 0.000 0.202 54 N C 1.433 176.788 175.510 -0.258 0.000 1.119 54 N CA 0.576 53.564 53.050 -0.103 0.000 0.851 54 N CB 0.338 38.616 38.487 -0.347 0.000 0.990 54 N HN 0.559 nan 8.380 nan 0.000 0.497 55 G N -0.187 108.268 108.800 -0.576 0.000 2.234 55 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.235 55 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.235 55 G C -0.174 174.526 174.900 -0.334 0.000 0.997 55 G CA -0.016 44.378 45.100 -1.178 0.000 0.623 55 G HN 0.470 nan 8.290 nan 0.000 0.514 56 Q N 1.307 121.057 119.800 -0.082 0.000 2.392 56 Q HA 0.372 4.711 4.340 -0.001 0.000 0.262 56 Q C -2.394 173.654 176.000 0.080 0.000 1.003 56 Q CA -1.277 54.572 55.803 0.075 0.000 0.888 56 Q CB 0.750 29.577 28.738 0.149 0.000 1.260 56 Q HN 0.233 nan 8.270 nan 0.000 0.435 57 P HA -0.018 nan 4.420 nan 0.000 0.276 57 P C -0.704 176.269 177.300 -0.545 0.000 1.230 57 P CA -0.214 62.595 63.100 -0.485 0.000 0.776 57 P CB 0.681 32.154 31.700 -0.377 0.000 0.888 58 V N 3.606 123.006 119.914 -0.856 0.000 2.788 58 V HA -0.061 4.059 4.120 -0.001 0.000 0.307 58 V C 0.210 176.098 176.094 -0.342 0.000 1.069 58 V CA 0.601 62.345 62.300 -0.926 0.000 1.173 58 V CB -0.142 31.278 31.823 -0.670 0.000 0.925 58 V HN 0.494 nan 8.190 nan 0.000 0.492 59 E N 5.360 125.530 120.200 -0.048 0.000 2.197 59 E HA 0.408 4.757 4.350 -0.001 0.000 0.281 59 E C -0.811 175.767 176.600 -0.037 0.000 0.995 59 E CA -0.586 55.816 56.400 0.003 0.000 0.808 59 E CB 1.409 31.168 29.700 0.099 0.000 1.093 59 E HN 0.752 nan 8.360 nan 0.000 0.394 60 C N 2.375 121.637 119.300 -0.064 0.000 2.397 60 C HA 0.609 5.068 4.460 -0.001 0.000 0.343 60 C C -0.126 174.822 174.990 -0.070 0.000 1.188 60 C CA -0.684 58.285 59.018 -0.083 0.000 1.992 60 C CB 0.961 28.656 27.740 -0.075 0.000 2.358 60 C HN 0.461 nan 8.230 nan 0.000 0.518 61 V N 3.214 123.054 119.914 -0.122 0.000 2.531 61 V HA 0.476 4.595 4.120 -0.001 0.000 0.301 61 V C -0.325 175.765 176.094 -0.007 0.000 1.034 61 V CA -0.170 62.087 62.300 -0.072 0.000 0.865 61 V CB 1.442 33.186 31.823 -0.132 0.000 0.995 61 V HN 0.695 nan 8.190 nan 0.000 0.424 62 I N 3.509 124.148 120.570 0.115 0.000 2.437 62 I HA 0.625 4.795 4.170 -0.001 0.000 0.298 62 I C 0.840 177.121 176.117 0.272 0.000 0.984 62 I CA -0.660 60.753 61.300 0.187 0.000 1.214 62 I CB 1.837 39.898 38.000 0.103 0.000 1.365 62 I HN 0.699 nan 8.210 nan 0.000 0.469 63 A N 4.150 127.147 122.820 0.294 0.000 2.531 63 A HA 0.011 4.330 4.320 -0.001 0.000 0.236 63 A C 0.932 178.552 177.584 0.059 0.000 1.062 63 A CA -0.113 51.997 52.037 0.120 0.000 0.760 63 A CB 0.031 19.024 19.000 -0.011 0.000 0.995 63 A HN 0.823 nan 8.150 nan 0.000 0.501 64 D N -0.041 120.372 120.400 0.022 0.000 2.265 64 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 64 D C 1.067 177.364 176.300 -0.004 0.000 0.977 64 D CA 2.094 56.102 54.000 0.013 0.000 0.871 64 D CB -0.047 40.754 40.800 0.002 0.000 0.925 64 D HN 0.820 nan 8.370 nan 0.000 0.485 65 T N -3.193 111.348 114.554 -0.021 0.000 2.816 65 T HA 0.383 4.732 4.350 -0.001 0.000 0.299 65 T C -0.411 174.262 174.700 -0.045 0.000 1.230 65 T CA -0.945 61.136 62.100 -0.032 0.000 1.007 65 T CB 1.484 70.328 68.868 -0.040 0.000 1.289 65 T HN -0.070 nan 8.240 nan 0.000 0.508 66 C N 1.599 120.864 119.300 -0.058 0.000 2.637 66 C HA 0.451 4.910 4.460 -0.001 0.000 0.418 66 C C 0.805 175.734 174.990 -0.102 0.000 1.319 66 C CA -0.706 58.263 59.018 -0.081 0.000 1.949 66 C CB -1.398 26.283 27.740 -0.098 0.000 2.639 66 C HN 0.677 nan 8.230 nan 0.000 0.594 67 I N 3.524 124.023 120.570 -0.118 0.000 2.322 67 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 67 I C 1.247 177.249 176.117 -0.191 0.000 1.060 67 I CA 0.613 61.834 61.300 -0.131 0.000 1.309 67 I CB 0.618 38.550 38.000 -0.113 0.000 1.415 67 I HN 0.978 nan 8.210 nan 0.000 0.492 68 G N 4.214 112.907 108.800 -0.179 0.000 2.944 68 G HA2 0.491 4.450 3.960 -0.001 0.000 0.223 68 G HA3 0.491 4.450 3.960 -0.001 0.000 0.223 68 G C 0.359 175.148 174.900 -0.186 0.000 1.071 68 G CA 0.235 45.180 45.100 -0.258 0.000 0.806 68 G HN 0.742 nan 8.290 nan 0.000 0.538 69 G N -1.050 107.699 108.800 -0.085 0.000 2.827 69 G HA2 0.390 4.349 3.960 -0.001 0.000 0.296 69 G HA3 0.390 4.349 3.960 -0.001 0.000 0.296 69 G C 0.199 175.090 174.900 -0.016 0.000 1.362 69 G CA 0.434 45.533 45.100 -0.002 0.000 0.809 69 G HN 0.232 nan 8.290 nan 0.000 0.522 70 V N -0.064 119.852 119.914 0.005 0.000 2.453 70 V HA -0.009 4.111 4.120 -0.001 0.000 0.247 70 V C 2.780 178.863 176.094 -0.019 0.000 1.048 70 V CA 2.897 65.193 62.300 -0.008 0.000 1.049 70 V CB -0.251 31.573 31.823 0.001 0.000 0.672 70 V HN 0.692 nan 8.190 nan 0.000 0.457 71 K N 1.024 121.414 120.400 -0.016 0.000 2.009 71 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 71 K C 1.944 178.521 176.600 -0.038 0.000 1.049 71 K CA 2.494 58.767 56.287 -0.022 0.000 0.929 71 K CB -0.530 31.961 32.500 -0.016 0.000 0.714 71 K HN 0.632 nan 8.250 nan 0.000 0.440 72 E N -0.522 119.650 120.200 -0.047 0.000 2.204 72 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 72 E C 1.853 178.400 176.600 -0.089 0.000 0.989 72 E CA 0.892 57.252 56.400 -0.067 0.000 0.824 72 E CB -0.129 29.529 29.700 -0.071 0.000 0.756 72 E HN 0.462 nan 8.360 nan 0.000 0.477 73 A N 1.366 124.140 122.820 -0.076 0.000 1.897 73 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 73 A C 2.369 179.897 177.584 -0.094 0.000 1.181 73 A CA 1.376 53.363 52.037 -0.084 0.000 0.620 73 A CB -0.474 18.496 19.000 -0.050 0.000 0.821 73 A HN 0.283 nan 8.150 nan 0.000 0.443 74 A N -0.039 122.742 122.820 -0.066 0.000 1.969 74 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 74 A C 1.866 179.404 177.584 -0.075 0.000 1.169 74 A CA 1.466 53.470 52.037 -0.056 0.000 0.635 74 A CB -0.438 18.543 19.000 -0.032 0.000 0.810 74 A HN 0.632 nan 8.150 nan 0.000 0.445 75 E N -0.096 120.053 120.200 -0.085 0.000 2.150 75 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 75 E C 2.276 178.784 176.600 -0.154 0.000 0.985 75 E CA 0.759 57.106 56.400 -0.089 0.000 0.814 75 E CB -0.248 29.410 29.700 -0.071 0.000 0.752 75 E HN 0.625 nan 8.360 nan 0.000 0.466 76 A N 1.821 124.496 122.820 -0.242 0.000 1.855 76 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 76 A C 2.457 179.696 177.584 -0.575 0.000 1.191 76 A CA 1.622 53.354 52.037 -0.508 0.000 0.613 76 A CB -0.725 17.933 19.000 -0.570 0.000 0.829 76 A HN 0.281 nan 8.150 nan 0.000 0.442 77 A N -0.152 122.480 122.820 -0.314 0.000 1.892 77 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 77 A C 1.982 179.540 177.584 -0.044 0.000 1.188 77 A CA 2.402 54.358 52.037 -0.134 0.000 0.631 77 A CB -0.595 18.380 19.000 -0.042 0.000 0.822 77 A HN 0.566 nan 8.150 nan 0.000 0.447 78 E N 0.263 120.433 120.200 -0.051 0.000 2.085 78 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 78 E C 1.991 178.606 176.600 0.026 0.000 0.994 78 E CA 2.043 58.441 56.400 -0.003 0.000 0.801 78 E CB -0.268 29.424 29.700 -0.013 0.000 0.743 78 E HN 0.636 nan 8.360 nan 0.000 0.453 79 K N -0.768 119.629 120.400 -0.005 0.000 2.057 79 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 79 K C 2.219 178.971 176.600 0.252 0.000 1.050 79 K CA 1.353 57.688 56.287 0.080 0.000 0.935 79 K CB -0.364 32.164 32.500 0.046 0.000 0.715 79 K HN 0.237 nan 8.250 nan 0.000 0.439 80 F N 0.666 120.637 119.950 0.034 0.000 2.146 80 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 80 F C 2.552 178.376 175.800 0.041 0.000 1.096 80 F CA 0.267 58.291 58.000 0.040 0.000 1.275 80 F CB -0.167 38.863 39.000 0.049 0.000 1.008 80 F HN 0.209 nan 8.300 nan 0.000 0.480 81 A N 0.422 123.387 122.820 0.242 0.000 1.933 81 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 81 A C 2.110 179.760 177.584 0.110 0.000 1.175 81 A CA 1.621 53.747 52.037 0.148 0.000 0.628 81 A CB -0.780 18.287 19.000 0.111 0.000 0.814 81 A HN 0.335 nan 8.150 nan 0.000 0.444 82 R N -0.054 120.510 120.500 0.107 0.000 2.148 82 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 82 R C 0.889 177.235 176.300 0.076 0.000 1.088 82 R CA 1.341 57.488 56.100 0.078 0.000 0.985 82 R CB -0.058 30.283 30.300 0.067 0.000 0.880 82 R HN 0.562 nan 8.270 nan 0.000 0.451 83 E N -0.445 119.814 120.200 0.100 0.000 2.465 83 E HA 0.109 4.458 4.350 -0.001 0.000 0.195 83 E C 0.080 176.710 176.600 0.050 0.000 1.028 83 E CA 0.402 56.847 56.400 0.074 0.000 0.899 83 E CB 1.006 30.758 29.700 0.087 0.000 1.032 83 E HN 0.522 nan 8.360 nan 0.000 0.468 84 G N 1.921 110.755 108.800 0.058 0.000 2.333 84 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.296 84 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.296 84 G C 0.148 175.061 174.900 0.022 0.000 1.059 84 G CA 0.048 45.173 45.100 0.040 0.000 1.050 84 G HN 0.167 nan 8.290 nan 0.000 0.508 85 V N -0.157 119.772 119.914 0.024 0.000 2.546 85 V HA 0.648 4.768 4.120 -0.001 0.000 0.284 85 V C 1.451 177.549 176.094 0.007 0.000 1.050 85 V CA 0.982 63.255 62.300 -0.045 0.000 0.981 85 V CB 1.630 33.354 31.823 -0.166 0.000 0.990 85 V HN 0.771 nan 8.190 nan 0.000 0.474 86 G N 3.574 112.367 108.800 -0.011 0.000 3.274 86 G HA2 0.400 4.359 3.960 -0.001 0.000 0.250 86 G HA3 0.400 4.359 3.960 -0.001 0.000 0.250 86 G C -0.205 174.691 174.900 -0.005 0.000 1.024 86 G CA 0.149 45.255 45.100 0.012 0.000 0.840 86 G HN 0.504 nan 8.290 nan 0.000 0.522 87 V N 0.683 120.580 119.914 -0.030 0.000 2.851 87 V HA 0.677 4.797 4.120 -0.001 0.000 0.307 87 V C -0.768 175.343 176.094 0.028 0.000 1.129 87 V CA -0.840 61.445 62.300 -0.024 0.000 0.932 87 V CB 1.950 33.688 31.823 -0.143 0.000 1.024 87 V HN 0.264 nan 8.190 nan 0.000 0.426 88 S N 5.103 120.900 115.700 0.163 0.000 2.526 88 S HA 0.874 5.343 4.470 -0.001 0.000 0.293 88 S C -1.177 173.580 174.600 0.261 0.000 1.092 88 S CA -0.558 57.754 58.200 0.187 0.000 0.980 88 S CB 1.615 64.960 63.200 0.243 0.000 1.048 88 S HN 0.580 nan 8.310 nan 0.000 0.483 89 I N 2.818 123.517 120.570 0.215 0.000 2.512 89 I HA 0.306 4.475 4.170 -0.001 0.000 0.287 89 I C -0.486 175.752 176.117 0.201 0.000 1.069 89 I CA -0.453 60.958 61.300 0.186 0.000 1.056 89 I CB 2.550 40.672 38.000 0.204 0.000 1.229 89 I HN 0.604 nan 8.210 nan 0.000 0.429 90 T N 5.835 120.505 114.554 0.194 0.000 2.837 90 T HA 0.570 4.919 4.350 -0.001 0.000 0.285 90 T C -0.286 174.548 174.700 0.225 0.000 0.984 90 T CA -0.519 61.709 62.100 0.213 0.000 1.049 90 T CB 1.642 70.659 68.868 0.248 0.000 0.947 90 T HN 0.430 nan 8.240 nan 0.000 0.472 91 V N 0.561 120.573 119.914 0.163 0.000 2.876 91 V HA 1.005 5.124 4.120 -0.001 0.000 0.312 91 V C -0.501 175.561 176.094 -0.053 0.000 1.085 91 V CA -0.519 61.839 62.300 0.095 0.000 0.945 91 V CB 1.978 33.892 31.823 0.153 0.000 1.017 91 V HN 0.917 nan 8.190 nan 0.000 0.428 92 T N 3.690 118.148 114.554 -0.160 0.000 2.893 92 T HA 0.653 5.002 4.350 -0.001 0.000 0.337 92 T C -2.872 171.707 174.700 -0.201 0.000 1.587 92 T CA -0.125 61.853 62.100 -0.203 0.000 1.066 92 T CB 2.557 71.268 68.868 -0.261 0.000 1.414 92 T HN 0.680 nan 8.240 nan 0.000 0.488 93 P HA 0.312 nan 4.420 nan 0.000 0.289 93 P C 0.477 177.759 177.300 -0.030 0.000 1.303 93 P CA 0.097 63.113 63.100 -0.141 0.000 0.946 93 P CB -0.055 31.424 31.700 -0.369 0.000 1.454 94 C N -3.078 116.179 119.300 -0.070 0.000 3.205 94 C HA 0.662 5.121 4.460 -0.001 0.000 0.372 94 C C -0.166 174.841 174.990 0.028 0.000 1.892 94 C CA -1.263 57.755 59.018 0.000 0.000 1.516 94 C CB 0.630 28.344 27.740 -0.042 0.000 2.371 94 C HN 0.282 nan 8.230 nan 0.000 0.468 95 W N 1.048 122.305 121.300 -0.071 0.000 2.315 95 W HA 0.577 5.235 4.660 -0.005 0.000 0.316 95 W C -1.205 175.195 176.519 -0.198 0.000 1.211 95 W CA -0.147 57.178 57.345 -0.033 0.000 1.201 95 W CB 1.255 30.744 29.460 0.048 0.000 1.184 95 W HN 0.852 nan 8.180 nan 0.000 0.544 96 C N 5.266 123.801 119.300 -1.275 0.000 2.889 96 C HA 0.303 4.762 4.460 -0.001 0.000 0.307 96 C C -0.338 173.970 174.990 -1.135 0.000 1.251 96 C CA -0.691 57.567 59.018 -1.267 0.000 1.593 96 C CB 1.132 28.030 27.740 -1.404 0.000 2.104 96 C HN 0.538 nan 8.230 nan 0.000 0.476 97 Y N 2.417 122.396 120.300 -0.535 0.000 2.734 97 Y HA 0.315 4.863 4.550 -0.003 0.000 0.353 97 Y C 1.569 177.378 175.900 -0.151 0.000 1.244 97 Y CA 0.364 58.301 58.100 -0.272 0.000 1.950 97 Y CB -1.369 37.036 38.460 -0.091 0.000 2.028 97 Y HN 1.086 nan 8.280 nan 0.000 0.421 98 G N 1.745 110.518 108.800 -0.045 0.000 2.738 98 G HA2 -0.518 3.441 3.960 -0.001 0.000 0.391 98 G HA3 -0.518 3.441 3.960 -0.001 0.000 0.391 98 G C 1.726 176.603 174.900 -0.037 0.000 1.049 98 G CA 2.485 47.566 45.100 -0.033 0.000 0.855 98 G HN 0.596 nan 8.290 nan 0.000 0.757 99 T N -1.466 113.050 114.554 -0.063 0.000 2.778 99 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 99 T C 1.960 176.638 174.700 -0.036 0.000 1.050 99 T CA 2.250 64.299 62.100 -0.084 0.000 1.137 99 T CB -0.430 68.400 68.868 -0.063 0.000 0.860 99 T HN 0.712 nan 8.240 nan 0.000 0.468 100 E N 1.055 121.262 120.200 0.011 0.000 2.204 100 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 100 E C 2.062 178.663 176.600 0.001 0.000 0.990 100 E CA 1.549 57.966 56.400 0.027 0.000 0.821 100 E CB -0.157 29.601 29.700 0.098 0.000 0.750 100 E HN 0.882 nan 8.360 nan 0.000 0.477 101 T N -2.520 112.030 114.554 -0.007 0.000 3.085 101 T HA 0.277 4.626 4.350 -0.001 0.000 0.264 101 T C 0.574 175.292 174.700 0.031 0.000 1.019 101 T CA -0.353 61.738 62.100 -0.015 0.000 0.910 101 T CB 0.050 68.877 68.868 -0.069 0.000 1.059 101 T HN -0.136 nan 8.240 nan 0.000 0.542 102 M N 2.502 122.099 119.600 -0.005 0.000 2.240 102 M HA 0.249 4.728 4.480 -0.001 0.000 0.333 102 M C 0.112 176.463 176.300 0.086 0.000 1.110 102 M CA -0.255 55.041 55.300 -0.006 0.000 1.173 102 M CB 0.405 32.886 32.600 -0.200 0.000 1.458 102 M HN 0.066 nan 8.290 nan 0.000 0.458 103 D N 2.730 123.264 120.400 0.224 0.000 2.316 103 D HA 0.133 4.773 4.640 -0.001 0.000 0.245 103 D C 0.094 176.518 176.300 0.207 0.000 1.171 103 D CA -0.101 54.019 54.000 0.201 0.000 0.856 103 D CB 0.906 41.855 40.800 0.248 0.000 1.090 103 D HN 0.462 nan 8.370 nan 0.000 0.476 104 M N 1.796 121.464 119.600 0.115 0.000 2.428 104 M HA 0.036 4.515 4.480 -0.001 0.000 0.239 104 M C 0.247 176.580 176.300 0.055 0.000 1.121 104 M CA -0.095 55.257 55.300 0.086 0.000 1.019 104 M CB -0.468 32.155 32.600 0.039 0.000 1.485 104 M HN 0.329 nan 8.290 nan 0.000 0.484 105 D N 3.299 123.739 120.400 0.068 0.000 2.346 105 D HA 0.064 4.704 4.640 -0.001 0.000 0.260 105 D C -1.578 174.689 176.300 -0.056 0.000 1.252 105 D CA -1.325 52.688 54.000 0.022 0.000 0.895 105 D CB 1.502 42.358 40.800 0.094 0.000 1.097 105 D HN 0.131 nan 8.370 nan 0.000 0.489 106 P HA -0.044 nan 4.420 nan 0.000 0.236 106 P C 0.116 177.232 177.300 -0.308 0.000 1.177 106 P CA 0.623 63.547 63.100 -0.293 0.000 0.773 106 P CB 0.059 31.533 31.700 -0.376 0.000 0.878 107 H N 0.311 119.413 119.070 0.054 0.000 2.519 107 H HA 0.314 4.870 4.556 0.000 0.000 0.289 107 H C 0.933 176.287 175.328 0.043 0.000 1.040 107 H CA -0.388 55.684 56.048 0.039 0.000 1.165 107 H CB -0.364 29.418 29.762 0.033 0.000 1.462 107 H HN 0.239 nan 8.280 nan 0.000 0.555 108 I N -3.510 117.126 120.570 0.109 0.000 2.722 108 I HA 0.533 4.702 4.170 -0.001 0.000 0.295 108 I C -3.131 173.047 176.117 0.102 0.000 1.161 108 I CA -3.071 58.288 61.300 0.100 0.000 1.032 108 I CB 2.933 40.999 38.000 0.110 0.000 1.244 108 I HN -0.302 nan 8.210 nan 0.000 0.421 109 P HA 0.168 nan 4.420 nan 0.000 0.267 109 P C -1.494 176.018 177.300 0.353 0.000 1.205 109 P CA 0.028 63.239 63.100 0.185 0.000 0.765 109 P CB 0.410 32.104 31.700 -0.010 0.000 0.828 110 K N 1.558 122.177 120.400 0.365 0.000 2.464 110 K HA 0.902 5.222 4.320 -0.001 0.000 0.253 110 K C -1.578 174.930 176.600 -0.153 0.000 0.933 110 K CA -1.148 55.252 56.287 0.187 0.000 0.801 110 K CB 2.511 35.003 32.500 -0.014 0.000 1.271 110 K HN 0.300 nan 8.250 nan 0.000 0.430 111 A N 1.816 124.382 122.820 -0.423 0.000 2.498 111 A HA 0.695 5.014 4.320 -0.001 0.000 0.298 111 A C -1.310 176.176 177.584 -0.163 0.000 1.075 111 A CA -0.834 50.850 52.037 -0.588 0.000 0.714 111 A CB 1.969 20.076 19.000 -1.488 0.000 1.299 111 A HN 0.414 nan 8.150 nan 0.000 0.407 112 V N 0.701 120.604 119.914 -0.018 0.000 2.531 112 V HA 0.480 4.599 4.120 -0.001 0.000 0.301 112 V C -1.240 175.017 176.094 0.272 0.000 1.034 112 V CA -0.343 62.044 62.300 0.145 0.000 0.865 112 V CB 1.500 33.408 31.823 0.142 0.000 0.995 112 V HN 0.896 nan 8.190 nan 0.000 0.424 113 W N 4.518 125.886 121.300 0.114 0.000 2.318 113 W HA 0.770 5.429 4.660 -0.003 0.000 0.315 113 W C 0.307 176.950 176.519 0.206 0.000 1.033 113 W CA -1.335 56.097 57.345 0.145 0.000 1.275 113 W CB 1.405 30.936 29.460 0.118 0.000 1.250 113 W HN 0.724 nan 8.180 nan 0.000 0.421 114 G N 5.541 114.444 108.800 0.172 0.000 2.319 114 G HA2 0.350 4.309 3.960 -0.001 0.000 0.308 114 G HA3 0.350 4.309 3.960 -0.001 0.000 0.308 114 G C -1.392 173.489 174.900 -0.031 0.000 1.117 114 G CA -0.748 44.388 45.100 0.060 0.000 0.903 114 G HN 0.505 nan 8.290 nan 0.000 0.436 115 F N 3.221 122.938 119.950 -0.388 0.000 2.538 115 F HA 0.163 4.689 4.527 -0.002 0.000 0.371 115 F C 0.809 176.629 175.800 0.034 0.000 1.087 115 F CA -0.618 57.202 58.000 -0.301 0.000 1.250 115 F CB 0.964 39.761 39.000 -0.339 0.000 1.110 115 F HN 0.421 nan 8.300 nan 0.000 0.570 116 N N 4.656 123.096 118.700 -0.433 0.000 2.968 116 N HA 0.251 4.990 4.740 -0.001 0.000 0.271 116 N C -0.368 174.912 175.510 -0.383 0.000 1.174 116 N CA 0.061 52.966 53.050 -0.241 0.000 1.096 116 N CB 0.016 38.242 38.487 -0.435 0.000 1.403 116 N HN 0.777 nan 8.380 nan 0.000 0.522 117 G N -0.253 108.534 108.800 -0.021 0.000 2.537 117 G HA2 0.344 4.303 3.960 -0.001 0.000 0.308 117 G HA3 0.344 4.303 3.960 -0.001 0.000 0.308 117 G C 0.851 175.845 174.900 0.157 0.000 1.237 117 G CA -0.392 44.811 45.100 0.173 0.000 0.968 117 G HN 0.341 nan 8.290 nan 0.000 0.481 118 T N -1.954 112.679 114.554 0.131 0.000 2.983 118 T HA 0.024 4.373 4.350 -0.001 0.000 0.250 118 T C 1.716 176.471 174.700 0.092 0.000 1.037 118 T CA 1.184 63.342 62.100 0.096 0.000 1.142 118 T CB -0.137 68.772 68.868 0.068 0.000 0.876 118 T HN 0.363 nan 8.240 nan 0.000 0.455 119 E N 1.299 121.556 120.200 0.095 0.000 2.130 119 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 119 E C 0.732 177.373 176.600 0.069 0.000 0.998 119 E CA 1.124 57.567 56.400 0.071 0.000 0.806 119 E CB -0.009 29.727 29.700 0.059 0.000 0.738 119 E HN 0.385 nan 8.360 nan 0.000 0.459 120 R N -0.981 119.575 120.500 0.093 0.000 2.795 120 R HA 0.297 4.636 4.340 -0.001 0.000 0.275 120 R C -2.494 173.887 176.300 0.134 0.000 0.981 120 R CA -2.395 53.763 56.100 0.097 0.000 0.917 120 R CB 0.313 30.657 30.300 0.074 0.000 1.202 120 R HN -0.169 nan 8.270 nan 0.000 0.469 121 P HA 0.078 nan 4.420 nan 0.000 0.249 121 P C 0.934 178.397 177.300 0.272 0.000 1.686 121 P CA 0.254 63.475 63.100 0.202 0.000 0.873 121 P CB -0.261 31.557 31.700 0.197 0.000 1.828 122 G N 1.299 110.227 108.800 0.213 0.000 2.446 122 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 122 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 122 G C 1.485 176.517 174.900 0.219 0.000 1.168 122 G CA 0.732 45.956 45.100 0.206 0.000 0.771 122 G HN 0.384 nan 8.290 nan 0.000 0.551 123 A N -0.154 122.766 122.820 0.167 0.000 2.067 123 A HA 0.200 4.519 4.320 -0.001 0.000 0.219 123 A C 2.501 180.094 177.584 0.014 0.000 1.158 123 A CA 1.519 53.549 52.037 -0.010 0.000 0.661 123 A CB -0.267 18.621 19.000 -0.186 0.000 0.801 123 A HN 0.261 nan 8.150 nan 0.000 0.452 124 V N -1.551 118.459 119.914 0.159 0.000 2.453 124 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 124 V C 2.278 178.637 176.094 0.442 0.000 1.048 124 V CA 1.839 64.282 62.300 0.239 0.000 1.049 124 V CB -0.938 31.020 31.823 0.225 0.000 0.672 124 V HN 0.758 nan 8.190 nan 0.000 0.457 125 Y N 0.553 121.052 120.300 0.332 0.000 2.263 125 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 125 Y C 2.140 178.065 175.900 0.042 0.000 1.130 125 Y CA 1.421 59.576 58.100 0.091 0.000 1.179 125 Y CB -0.193 38.193 38.460 -0.124 0.000 0.998 125 Y HN 0.208 nan 8.280 nan 0.000 0.532 126 L N 1.098 122.325 121.223 0.007 0.000 1.990 126 L HA -0.168 4.171 4.340 -0.001 0.000 0.213 126 L C 2.437 179.236 176.870 -0.117 0.000 1.072 126 L CA 2.503 57.295 54.840 -0.081 0.000 0.755 126 L CB -1.396 40.672 42.059 0.016 0.000 0.889 126 L HN 0.271 nan 8.230 nan 0.000 0.432 127 A N -1.004 121.779 122.820 -0.061 0.000 1.968 127 A HA 0.049 4.368 4.320 -0.001 0.000 0.217 127 A C 2.384 179.951 177.584 -0.028 0.000 1.169 127 A CA 1.498 53.512 52.037 -0.039 0.000 0.638 127 A CB -0.993 17.989 19.000 -0.030 0.000 0.812 127 A HN 0.600 nan 8.150 nan 0.000 0.446 128 A N -0.761 122.056 122.820 -0.005 0.000 1.855 128 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 128 A C 2.279 179.777 177.584 -0.143 0.000 1.191 128 A CA 1.653 53.706 52.037 0.027 0.000 0.613 128 A CB -1.073 18.091 19.000 0.274 0.000 0.829 128 A HN 0.689 nan 8.150 nan 0.000 0.442 129 V N 0.003 119.681 119.914 -0.394 0.000 2.515 129 V HA -0.141 3.978 4.120 -0.001 0.000 0.250 129 V C 2.321 178.286 176.094 -0.215 0.000 1.058 129 V CA 1.796 63.820 62.300 -0.460 0.000 1.064 129 V CB -0.397 30.930 31.823 -0.826 0.000 0.675 129 V HN 0.557 nan 8.190 nan 0.000 0.461 130 L N -0.061 121.127 121.223 -0.060 0.000 2.109 130 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 130 L C 2.746 179.650 176.870 0.056 0.000 1.086 130 L CA 1.353 56.259 54.840 0.111 0.000 0.760 130 L CB -0.787 41.308 42.059 0.060 0.000 0.910 130 L HN 0.404 nan 8.230 nan 0.000 0.437 131 A N 0.394 123.208 122.820 -0.010 0.000 1.933 131 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 131 A C 2.389 179.956 177.584 -0.028 0.000 1.175 131 A CA 1.718 53.749 52.037 -0.010 0.000 0.628 131 A CB -1.144 17.849 19.000 -0.012 0.000 0.814 131 A HN 0.434 nan 8.150 nan 0.000 0.444 132 G N -1.522 107.223 108.800 -0.090 0.000 2.433 132 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 132 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 132 G C 1.491 176.316 174.900 -0.125 0.000 1.186 132 G CA 1.129 46.139 45.100 -0.149 0.000 0.779 132 G HN 0.573 nan 8.290 nan 0.000 0.543 133 Y N 1.488 121.767 120.300 -0.035 0.000 2.114 133 Y HA -0.199 4.349 4.550 -0.003 0.000 0.282 133 Y C 3.058 178.956 175.900 -0.004 0.000 1.165 133 Y CA 1.355 59.445 58.100 -0.018 0.000 1.148 133 Y CB -0.079 38.368 38.460 -0.022 0.000 0.972 133 Y HN 0.138 nan 8.280 nan 0.000 0.504 134 N N 0.093 118.886 118.700 0.156 0.000 2.120 134 N HA -0.227 4.513 4.740 -0.001 0.000 0.188 134 N C 1.771 177.312 175.510 0.052 0.000 1.024 134 N CA 1.420 54.527 53.050 0.095 0.000 0.852 134 N CB -0.639 37.881 38.487 0.056 0.000 1.003 134 N HN 0.494 nan 8.380 nan 0.000 0.424 135 Q N 0.780 120.594 119.800 0.023 0.000 2.167 135 Q HA -0.008 4.331 4.340 -0.001 0.000 0.202 135 Q C 1.143 177.149 176.000 0.010 0.000 0.970 135 Q CA 1.148 56.952 55.803 0.001 0.000 0.855 135 Q CB 0.186 28.915 28.738 -0.017 0.000 0.911 135 Q HN 0.299 nan 8.270 nan 0.000 0.438 136 K N -1.356 119.057 120.400 0.021 0.000 2.379 136 K HA 0.122 4.441 4.320 -0.001 0.000 0.194 136 K C 0.636 177.264 176.600 0.046 0.000 1.031 136 K CA 0.526 56.827 56.287 0.023 0.000 1.037 136 K CB 0.673 33.181 32.500 0.012 0.000 0.824 136 K HN 0.339 nan 8.250 nan 0.000 0.516 137 G N 1.896 110.737 108.800 0.070 0.000 2.171 137 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.238 137 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.238 137 G C -0.256 174.693 174.900 0.082 0.000 1.039 137 G CA -0.308 44.835 45.100 0.072 0.000 0.759 137 G HN 0.167 nan 8.290 nan 0.000 0.501 138 L N 0.700 122.004 121.223 0.135 0.000 2.337 138 L HA 0.341 4.680 4.340 -0.001 0.000 0.269 138 L C -2.119 174.814 176.870 0.106 0.000 1.018 138 L CA -2.142 52.782 54.840 0.141 0.000 0.876 138 L CB 1.726 43.931 42.059 0.244 0.000 1.236 138 L HN -0.114 nan 8.230 nan 0.000 0.436 139 P HA 0.103 nan 4.420 nan 0.000 0.265 139 P C -0.679 176.512 177.300 -0.182 0.000 1.187 139 P CA 0.169 63.271 63.100 0.003 0.000 0.766 139 P CB 0.861 32.618 31.700 0.096 0.000 0.820 140 A N 2.680 125.329 122.820 -0.285 0.000 2.549 140 A HA 0.680 4.999 4.320 -0.001 0.000 0.297 140 A C -1.380 175.988 177.584 -0.359 0.000 1.061 140 A CA -0.485 51.322 52.037 -0.382 0.000 0.690 140 A CB 0.797 19.331 19.000 -0.777 0.000 1.287 140 A HN 0.282 nan 8.150 nan 0.000 0.402 141 F N 0.802 120.526 119.950 -0.377 0.000 2.385 141 F HA 0.581 5.109 4.527 0.001 0.000 0.336 141 F C 1.173 176.877 175.800 -0.161 0.000 1.100 141 F CA 0.156 57.937 58.000 -0.366 0.000 1.116 141 F CB 1.976 40.595 39.000 -0.634 0.000 1.166 141 F HN 0.669 nan 8.300 nan 0.000 0.511 142 G N 3.388 112.287 108.800 0.165 0.000 2.417 142 G HA2 0.658 4.617 3.960 -0.001 0.000 0.320 142 G HA3 0.658 4.617 3.960 -0.001 0.000 0.320 142 G C -1.133 173.970 174.900 0.338 0.000 1.204 142 G CA -0.524 44.700 45.100 0.207 0.000 0.923 142 G HN 0.568 nan 8.290 nan 0.000 0.466 143 I N 2.182 122.950 120.570 0.329 0.000 2.382 143 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 143 I C -1.436 174.976 176.117 0.491 0.000 1.002 143 I CA -0.843 60.658 61.300 0.334 0.000 1.135 143 I CB 1.869 40.013 38.000 0.240 0.000 1.288 143 I HN 0.445 nan 8.210 nan 0.000 0.448 144 Y N 5.522 125.944 120.300 0.203 0.000 2.332 144 Y HA 0.606 5.157 4.550 0.000 0.000 0.325 144 Y C 0.221 176.189 175.900 0.113 0.000 1.054 144 Y CA -0.991 57.223 58.100 0.191 0.000 1.119 144 Y CB 1.781 40.319 38.460 0.131 0.000 1.168 144 Y HN 0.580 nan 8.280 nan 0.000 0.439 145 G N 5.047 113.701 108.800 -0.244 0.000 2.491 145 G HA2 0.168 4.127 3.960 -0.001 0.000 0.242 145 G HA3 0.168 4.127 3.960 -0.001 0.000 0.242 145 G C 0.523 175.133 174.900 -0.482 0.000 1.266 145 G CA -0.246 44.681 45.100 -0.288 0.000 0.844 145 G HN 0.872 nan 8.290 nan 0.000 0.571 146 K N 0.424 120.664 120.400 -0.267 0.000 2.155 146 K HA 0.010 4.329 4.320 -0.001 0.000 0.203 146 K C -0.365 176.121 176.600 -0.189 0.000 1.052 146 K CA 0.651 56.814 56.287 -0.206 0.000 0.948 146 K CB 0.218 32.655 32.500 -0.105 0.000 0.728 146 K HN 0.326 nan 8.250 nan 0.000 0.448 147 D N 1.764 122.056 120.400 -0.180 0.000 2.192 147 D HA 0.191 4.830 4.640 -0.001 0.000 0.246 147 D C -0.598 175.595 176.300 -0.178 0.000 1.042 147 D CA -0.599 53.317 54.000 -0.139 0.000 0.847 147 D CB 2.330 43.074 40.800 -0.094 0.000 1.186 147 D HN -0.177 nan 8.370 nan 0.000 0.461 148 V N 2.597 122.429 119.914 -0.137 0.000 2.585 148 V HA 0.009 4.128 4.120 -0.001 0.000 0.296 148 V C 0.536 176.550 176.094 -0.134 0.000 1.035 148 V CA 0.233 62.446 62.300 -0.145 0.000 1.084 148 V CB 0.583 32.367 31.823 -0.065 0.000 0.953 148 V HN 0.374 nan 8.190 nan 0.000 0.483 149 Q N 2.470 122.142 119.800 -0.215 0.000 2.348 149 Q HA 0.409 4.748 4.340 -0.001 0.000 0.271 149 Q C -1.137 174.906 176.000 0.071 0.000 1.067 149 Q CA -1.011 54.735 55.803 -0.094 0.000 0.839 149 Q CB 1.940 30.589 28.738 -0.148 0.000 1.354 149 Q HN 0.638 nan 8.270 nan 0.000 0.447 150 D N 0.952 121.444 120.400 0.153 0.000 2.339 150 D HA 0.220 4.859 4.640 -0.001 0.000 0.245 150 D C -0.235 176.241 176.300 0.293 0.000 1.115 150 D CA -0.084 54.026 54.000 0.182 0.000 0.917 150 D CB 0.793 41.658 40.800 0.108 0.000 1.192 150 D HN 0.640 nan 8.370 nan 0.000 0.428 151 A N 0.679 123.622 122.820 0.204 0.000 2.598 151 A HA 0.352 4.671 4.320 -0.001 0.000 0.239 151 A C 1.517 179.090 177.584 -0.018 0.000 1.032 151 A CA 0.853 52.936 52.037 0.076 0.000 0.760 151 A CB -0.505 18.509 19.000 0.024 0.000 0.946 151 A HN 0.910 nan 8.150 nan 0.000 0.512 152 G N 1.599 110.270 108.800 -0.215 0.000 2.184 152 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 152 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 152 G C 0.234 175.105 174.900 -0.048 0.000 0.975 152 G CA 0.546 45.546 45.100 -0.167 0.000 0.642 152 G HN 1.131 nan 8.290 nan 0.000 0.536 153 D N 1.711 122.169 120.400 0.096 0.000 2.383 153 D HA 0.236 4.875 4.640 -0.001 0.000 0.275 153 D C 2.013 178.433 176.300 0.200 0.000 1.344 153 D CA 0.954 55.068 54.000 0.191 0.000 0.984 153 D CB 0.297 41.284 40.800 0.312 0.000 1.104 153 D HN 0.450 nan 8.370 nan 0.000 0.524 154 T N 0.291 114.917 114.554 0.120 0.000 3.160 154 T HA -0.011 4.338 4.350 -0.001 0.000 0.257 154 T C 0.728 175.520 174.700 0.153 0.000 1.147 154 T CA -0.255 61.922 62.100 0.129 0.000 1.064 154 T CB 0.010 68.921 68.868 0.071 0.000 0.949 154 T HN 0.156 nan 8.240 nan 0.000 0.526 155 N N 2.154 120.945 118.700 0.151 0.000 2.420 155 N HA 0.325 5.064 4.740 -0.001 0.000 0.249 155 N C -0.459 175.137 175.510 0.143 0.000 1.033 155 N CA -0.240 52.878 53.050 0.114 0.000 0.944 155 N CB 0.936 39.470 38.487 0.079 0.000 1.113 155 N HN 0.456 nan 8.380 nan 0.000 0.502 156 I N 4.622 125.254 120.570 0.103 0.000 2.452 156 I HA 0.104 4.273 4.170 -0.001 0.000 0.287 156 I C -1.513 174.593 176.117 -0.018 0.000 1.079 156 I CA -1.409 59.920 61.300 0.047 0.000 1.387 156 I CB 0.465 38.397 38.000 -0.115 0.000 1.404 156 I HN 0.187 nan 8.210 nan 0.000 0.522 157 P HA 0.016 nan 4.420 nan 0.000 0.269 157 P C 0.327 177.572 177.300 -0.092 0.000 1.215 157 P CA -0.148 62.924 63.100 -0.047 0.000 0.780 157 P CB 1.113 32.785 31.700 -0.047 0.000 0.898 158 E N 1.475 121.629 120.200 -0.078 0.000 2.097 158 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 158 E C 1.338 177.869 176.600 -0.115 0.000 1.000 158 E CA 2.117 58.464 56.400 -0.087 0.000 0.804 158 E CB -0.504 29.158 29.700 -0.063 0.000 0.740 158 E HN 0.516 nan 8.360 nan 0.000 0.454 159 D N -0.683 119.646 120.400 -0.119 0.000 2.144 159 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 159 D C 1.960 178.143 176.300 -0.196 0.000 0.978 159 D CA 0.969 54.883 54.000 -0.143 0.000 0.833 159 D CB -0.651 40.075 40.800 -0.124 0.000 0.961 159 D HN 0.218 nan 8.370 nan 0.000 0.470 160 V N 0.731 120.517 119.914 -0.213 0.000 2.358 160 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 160 V C 2.615 178.496 176.094 -0.354 0.000 1.047 160 V CA 1.605 63.710 62.300 -0.324 0.000 1.035 160 V CB -0.544 31.034 31.823 -0.410 0.000 0.658 160 V HN 0.143 nan 8.190 nan 0.000 0.452 161 K N -0.026 120.208 120.400 -0.277 0.000 2.020 161 K HA -0.290 4.029 4.320 -0.001 0.000 0.212 161 K C 2.259 178.748 176.600 -0.185 0.000 1.050 161 K CA 2.145 58.297 56.287 -0.225 0.000 0.929 161 K CB -0.266 32.141 32.500 -0.154 0.000 0.714 161 K HN 0.562 nan 8.250 nan 0.000 0.443 162 E N 1.133 121.230 120.200 -0.171 0.000 2.130 162 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 162 E C 1.674 178.162 176.600 -0.187 0.000 0.998 162 E CA 1.519 57.827 56.400 -0.153 0.000 0.806 162 E CB 0.172 29.783 29.700 -0.147 0.000 0.738 162 E HN 0.198 nan 8.360 nan 0.000 0.459 163 K N -0.023 120.210 120.400 -0.279 0.000 2.062 163 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 163 K C 2.278 178.844 176.600 -0.058 0.000 1.051 163 K CA 0.880 56.947 56.287 -0.366 0.000 0.941 163 K CB -0.024 32.107 32.500 -0.615 0.000 0.719 163 K HN 0.171 nan 8.250 nan 0.000 0.440 164 L N 0.859 122.017 121.223 -0.109 0.000 2.046 164 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 164 L C 2.292 179.175 176.870 0.021 0.000 1.077 164 L CA 1.228 56.053 54.840 -0.026 0.000 0.747 164 L CB -0.337 41.624 42.059 -0.163 0.000 0.896 164 L HN 0.182 nan 8.230 nan 0.000 0.432 165 I N -0.711 119.829 120.570 -0.049 0.000 2.286 165 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 165 I C 2.798 178.887 176.117 -0.046 0.000 1.104 165 I CA 0.968 62.233 61.300 -0.058 0.000 1.397 165 I CB -0.276 37.682 38.000 -0.069 0.000 1.072 165 I HN 0.219 nan 8.210 nan 0.000 0.417 166 R N 0.928 121.421 120.500 -0.012 0.000 2.081 166 R HA -0.239 4.101 4.340 -0.001 0.000 0.235 166 R C 2.426 178.714 176.300 -0.020 0.000 1.131 166 R CA 1.777 57.881 56.100 0.007 0.000 0.960 166 R CB -0.461 29.882 30.300 0.071 0.000 0.856 166 R HN 0.247 nan 8.270 nan 0.000 0.436 167 F N 1.099 120.989 119.950 -0.100 0.000 2.075 167 F HA -0.085 4.440 4.527 -0.002 0.000 0.297 167 F C 2.071 177.715 175.800 -0.261 0.000 1.113 167 F CA 1.514 59.325 58.000 -0.315 0.000 1.218 167 F CB -0.807 38.017 39.000 -0.293 0.000 0.984 167 F HN 0.128 nan 8.300 nan 0.000 0.472 168 A N 0.674 123.285 122.820 -0.348 0.000 1.883 168 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 168 A C 2.299 179.666 177.584 -0.362 0.000 1.186 168 A CA 2.163 53.960 52.037 -0.401 0.000 0.624 168 A CB -0.812 18.081 19.000 -0.177 0.000 0.822 168 A HN 0.500 nan 8.150 nan 0.000 0.444 169 K N -0.463 119.791 120.400 -0.244 0.000 2.026 169 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 169 K C 2.373 178.845 176.600 -0.214 0.000 1.048 169 K CA 1.126 57.303 56.287 -0.182 0.000 0.929 169 K CB -0.359 32.075 32.500 -0.111 0.000 0.713 169 K HN 0.446 nan 8.250 nan 0.000 0.439 170 A N 1.385 124.042 122.820 -0.272 0.000 1.877 170 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 170 A C 2.465 179.847 177.584 -0.337 0.000 1.186 170 A CA 2.005 53.871 52.037 -0.285 0.000 0.620 170 A CB -1.305 17.513 19.000 -0.304 0.000 0.822 170 A HN 0.430 nan 8.150 nan 0.000 0.443 171 G N -0.172 108.311 108.800 -0.528 0.000 2.421 171 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 171 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 171 G C 1.503 176.231 174.900 -0.286 0.000 1.171 171 G CA 1.251 46.049 45.100 -0.503 0.000 0.775 171 G HN 0.553 nan 8.290 nan 0.000 0.543 172 L N 1.494 122.564 121.223 -0.255 0.000 2.042 172 L HA 0.102 4.442 4.340 -0.001 0.000 0.210 172 L C 3.009 179.850 176.870 -0.049 0.000 1.076 172 L CA 2.267 57.040 54.840 -0.113 0.000 0.749 172 L CB -0.814 41.189 42.059 -0.093 0.000 0.893 172 L HN 0.234 nan 8.230 nan 0.000 0.432 173 A N -0.995 121.780 122.820 -0.075 0.000 1.908 173 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 173 A C 2.258 179.830 177.584 -0.020 0.000 1.181 173 A CA 2.137 54.159 52.037 -0.024 0.000 0.627 173 A CB -1.169 17.801 19.000 -0.051 0.000 0.818 173 A HN 0.335 nan 8.150 nan 0.000 0.445 174 V N -0.225 119.641 119.914 -0.080 0.000 2.343 174 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 174 V C 3.019 179.101 176.094 -0.021 0.000 1.051 174 V CA 1.900 64.163 62.300 -0.060 0.000 1.036 174 V CB -1.214 30.550 31.823 -0.099 0.000 0.654 174 V HN 0.612 nan 8.190 nan 0.000 0.451 175 A N -0.788 122.015 122.820 -0.028 0.000 1.969 175 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 175 A C 2.203 179.801 177.584 0.022 0.000 1.169 175 A CA 1.601 53.637 52.037 -0.001 0.000 0.635 175 A CB -0.414 18.582 19.000 -0.006 0.000 0.810 175 A HN 0.397 nan 8.150 nan 0.000 0.445 176 M N -0.996 118.626 119.600 0.037 0.000 2.229 176 M HA -0.034 4.445 4.480 -0.001 0.000 0.264 176 M C 2.109 178.415 176.300 0.011 0.000 1.063 176 M CA 1.374 56.706 55.300 0.053 0.000 1.114 176 M CB -0.995 31.662 32.600 0.095 0.000 1.387 176 M HN 0.484 nan 8.290 nan 0.000 0.420 177 M N -0.489 119.125 119.600 0.025 0.000 2.288 177 M HA -0.070 4.409 4.480 -0.001 0.000 0.266 177 M C 0.453 176.755 176.300 0.003 0.000 1.072 177 M CA 0.685 55.997 55.300 0.020 0.000 1.132 177 M CB -0.227 32.424 32.600 0.085 0.000 1.386 177 M HN 0.024 nan 8.290 nan 0.000 0.432 178 K N 1.198 121.602 120.400 0.008 0.000 2.491 178 K HA 0.092 4.411 4.320 -0.001 0.000 0.279 178 K C 1.028 177.625 176.600 -0.004 0.000 1.026 178 K CA 0.668 56.958 56.287 0.004 0.000 1.070 178 K CB -0.021 32.483 32.500 0.006 0.000 0.887 178 K HN 0.479 nan 8.250 nan 0.000 0.481 179 G N 2.013 110.812 108.800 -0.002 0.000 2.253 179 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.251 179 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.251 179 G C 0.060 174.952 174.900 -0.014 0.000 0.998 179 G CA -0.026 45.073 45.100 -0.002 0.000 0.621 179 G HN 0.465 nan 8.290 nan 0.000 0.524 180 K N 0.903 121.276 120.400 -0.044 0.000 2.102 180 K HA 0.675 4.995 4.320 -0.001 0.000 0.244 180 K C 0.302 176.870 176.600 -0.052 0.000 1.021 180 K CA -0.094 56.134 56.287 -0.097 0.000 0.913 180 K CB 1.038 33.407 32.500 -0.218 0.000 1.062 180 K HN 0.219 nan 8.250 nan 0.000 0.485 181 S N 0.013 115.671 115.700 -0.070 0.000 2.621 181 S HA 0.368 4.837 4.470 -0.001 0.000 0.302 181 S C -1.157 173.396 174.600 -0.077 0.000 1.093 181 S CA -0.677 57.484 58.200 -0.065 0.000 1.017 181 S CB 0.806 63.964 63.200 -0.071 0.000 1.077 181 S HN 0.525 nan 8.310 nan 0.000 0.517 182 Y N 2.127 122.279 120.300 -0.245 0.000 2.328 182 Y HA 0.616 5.165 4.550 -0.001 0.000 0.333 182 Y C -1.169 174.527 175.900 -0.339 0.000 0.958 182 Y CA -1.119 56.802 58.100 -0.298 0.000 1.167 182 Y CB 0.612 38.737 38.460 -0.558 0.000 1.151 182 Y HN 0.508 nan 8.280 nan 0.000 0.470 183 L N 5.981 126.661 121.223 -0.906 0.000 2.265 183 L HA 0.474 4.813 4.340 -0.001 0.000 0.288 183 L C -0.338 176.036 176.870 -0.827 0.000 1.058 183 L CA 0.220 54.668 54.840 -0.653 0.000 0.809 183 L CB 1.218 43.075 42.059 -0.336 0.000 1.179 183 L HN 0.659 nan 8.230 nan 0.000 0.429 184 S N 6.443 121.862 115.700 -0.469 0.000 2.423 184 S HA 0.537 5.006 4.470 -0.001 0.000 0.317 184 S C -0.272 174.266 174.600 -0.103 0.000 1.065 184 S CA -0.628 57.457 58.200 -0.192 0.000 1.111 184 S CB -0.240 62.911 63.200 -0.083 0.000 0.968 184 S HN 0.535 nan 8.310 nan 0.000 0.474 185 I N 5.623 126.131 120.570 -0.103 0.000 2.306 185 I HA 0.553 4.722 4.170 -0.001 0.000 0.288 185 I C 0.964 176.975 176.117 -0.176 0.000 1.036 185 I CA -0.066 61.211 61.300 -0.039 0.000 1.221 185 I CB 0.341 38.411 38.000 0.116 0.000 1.385 185 I HN 0.929 nan 8.210 nan 0.000 0.472 186 G N 4.143 112.875 108.800 -0.112 0.000 2.526 186 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.250 186 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.250 186 G C -0.557 174.315 174.900 -0.046 0.000 1.289 186 G CA -0.049 44.958 45.100 -0.155 0.000 0.947 186 G HN 0.622 nan 8.290 nan 0.000 0.517 187 S N -2.604 113.067 115.700 -0.049 0.000 3.206 187 S HA 0.740 5.209 4.470 -0.001 0.000 0.261 187 S C 0.470 175.066 174.600 -0.006 0.000 1.020 187 S CA 0.446 58.649 58.200 0.006 0.000 1.078 187 S CB 1.015 64.220 63.200 0.010 0.000 1.301 187 S HN 1.538 nan 8.310 nan 0.000 0.677 188 V N 2.275 122.193 119.914 0.006 0.000 2.673 188 V HA 0.304 4.423 4.120 -0.001 0.000 0.303 188 V C 0.332 176.419 176.094 -0.012 0.000 1.046 188 V CA 0.265 62.567 62.300 0.003 0.000 1.126 188 V CB 1.089 32.916 31.823 0.006 0.000 0.934 188 V HN 0.688 nan 8.190 nan 0.000 0.487 189 S N 6.057 121.751 115.700 -0.010 0.000 2.438 189 S HA 0.473 4.942 4.470 -0.001 0.000 0.316 189 S C 0.335 174.933 174.600 -0.004 0.000 1.084 189 S CA -0.628 57.565 58.200 -0.012 0.000 1.107 189 S CB 0.016 63.209 63.200 -0.012 0.000 0.981 189 S HN 0.725 nan 8.310 nan 0.000 0.466 190 M N 3.828 123.425 119.600 -0.004 0.000 2.210 190 M HA -0.255 4.225 4.480 -0.001 0.000 0.198 190 M C 1.101 177.394 176.300 -0.012 0.000 0.319 190 M CA 0.970 56.266 55.300 -0.007 0.000 0.399 190 M CB -2.196 30.397 32.600 -0.011 0.000 1.227 190 M HN 1.136 nan 8.290 nan 0.000 0.931 191 G N 0.079 108.872 108.800 -0.011 0.000 2.175 191 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.265 191 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.265 191 G C 0.092 174.978 174.900 -0.024 0.000 0.979 191 G CA 0.381 45.472 45.100 -0.015 0.000 0.663 191 G HN 0.681 nan 8.290 nan 0.000 0.533 192 I N 1.204 121.759 120.570 -0.025 0.000 2.664 192 I HA 0.234 4.403 4.170 -0.001 0.000 0.284 192 I C 2.045 178.141 176.117 -0.036 0.000 1.154 192 I CA 0.282 61.557 61.300 -0.041 0.000 1.402 192 I CB 0.705 38.686 38.000 -0.031 0.000 1.395 192 I HN 0.240 nan 8.210 nan 0.000 0.545 193 A N 6.075 128.864 122.820 -0.052 0.000 1.903 193 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 193 A C 2.248 179.799 177.584 -0.056 0.000 1.191 193 A CA 2.147 54.151 52.037 -0.054 0.000 0.638 193 A CB -1.131 17.826 19.000 -0.072 0.000 0.823 193 A HN 0.890 nan 8.150 nan 0.000 0.451 194 G N -0.717 108.045 108.800 -0.063 0.000 2.625 194 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.214 194 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.214 194 G C 1.547 176.435 174.900 -0.020 0.000 1.132 194 G CA 1.402 46.465 45.100 -0.062 0.000 0.782 194 G HN 0.927 nan 8.290 nan 0.000 0.538 195 S N -0.743 114.958 115.700 0.002 0.000 2.548 195 S HA 0.265 4.734 4.470 -0.001 0.000 0.215 195 S C 0.657 175.273 174.600 0.027 0.000 0.976 195 S CA -0.322 57.893 58.200 0.024 0.000 0.908 195 S CB 0.322 63.538 63.200 0.027 0.000 0.781 195 S HN -0.047 nan 8.310 nan 0.000 0.519 196 V N 2.640 122.563 119.914 0.015 0.000 2.583 196 V HA 0.303 4.422 4.120 -0.001 0.000 0.287 196 V C 0.009 176.138 176.094 0.058 0.000 1.051 196 V CA -0.538 61.782 62.300 0.034 0.000 1.010 196 V CB 1.452 33.282 31.823 0.013 0.000 0.988 196 V HN 0.320 nan 8.190 nan 0.000 0.478 197 V N 5.890 125.871 119.914 0.112 0.000 2.364 197 V HA 0.287 4.406 4.120 -0.001 0.000 0.272 197 V C 0.131 176.348 176.094 0.204 0.000 1.036 197 V CA -0.477 61.926 62.300 0.173 0.000 0.880 197 V CB 1.145 33.097 31.823 0.215 0.000 0.991 197 V HN 0.895 nan 8.190 nan 0.000 0.460 198 Q N 3.913 123.859 119.800 0.244 0.000 2.509 198 Q HA 0.285 4.624 4.340 -0.001 0.000 0.236 198 Q C 0.612 176.827 176.000 0.358 0.000 1.073 198 Q CA -0.313 55.619 55.803 0.215 0.000 0.867 198 Q CB 1.350 30.153 28.738 0.109 0.000 1.181 198 Q HN 0.726 nan 8.270 nan 0.000 0.526 199 E N 1.434 121.829 120.200 0.324 0.000 2.171 199 E HA -0.237 4.112 4.350 -0.001 0.000 0.197 199 E C 0.550 177.333 176.600 0.304 0.000 0.997 199 E CA 1.089 57.699 56.400 0.350 0.000 0.810 199 E CB 0.258 30.101 29.700 0.239 0.000 0.738 199 E HN 0.540 nan 8.360 nan 0.000 0.467 200 D N 0.286 120.826 120.400 0.233 0.000 2.133 200 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 200 D C 1.542 177.989 176.300 0.244 0.000 0.997 200 D CA 0.798 54.919 54.000 0.202 0.000 0.840 200 D CB -0.320 40.586 40.800 0.176 0.000 0.947 200 D HN 0.126 nan 8.370 nan 0.000 0.452 201 F N 0.335 120.336 119.950 0.085 0.000 2.075 201 F HA -0.156 4.369 4.527 -0.002 0.000 0.297 201 F C 2.002 177.781 175.800 -0.036 0.000 1.113 201 F CA 1.227 59.206 58.000 -0.036 0.000 1.218 201 F CB -0.621 38.166 39.000 -0.355 0.000 0.984 201 F HN -0.142 nan 8.300 nan 0.000 0.472 202 F N 0.831 120.714 119.950 -0.111 0.000 2.102 202 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 202 F C 2.796 178.516 175.800 -0.132 0.000 1.105 202 F CA 2.013 59.896 58.000 -0.195 0.000 1.239 202 F CB -1.182 37.801 39.000 -0.027 0.000 0.991 202 F HN 0.124 nan 8.300 nan 0.000 0.474 203 Q N 0.389 120.275 119.800 0.143 0.000 2.016 203 Q HA -0.181 4.158 4.340 -0.001 0.000 0.200 203 Q C 1.883 177.888 176.000 0.009 0.000 0.978 203 Q CA 1.754 57.604 55.803 0.078 0.000 0.833 203 Q CB -0.107 28.689 28.738 0.096 0.000 0.895 203 Q HN 0.299 nan 8.270 nan 0.000 0.427 204 N N -0.721 117.985 118.700 0.010 0.000 2.207 204 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 204 N C 1.464 176.859 175.510 -0.192 0.000 1.020 204 N CA 1.085 54.095 53.050 -0.066 0.000 0.858 204 N CB -0.272 38.191 38.487 -0.038 0.000 0.991 204 N HN 0.328 nan 8.380 nan 0.000 0.427 205 Y N 0.539 120.701 120.300 -0.231 0.000 2.365 205 Y HA 0.211 4.762 4.550 0.001 0.000 0.293 205 Y C 1.899 177.629 175.900 -0.283 0.000 1.119 205 Y CA 0.690 58.618 58.100 -0.287 0.000 1.203 205 Y CB 0.192 38.364 38.460 -0.480 0.000 1.026 205 Y HN -0.066 nan 8.280 nan 0.000 0.549 206 L N -2.235 118.868 121.223 -0.201 0.000 2.817 206 L HA 0.370 4.709 4.340 -0.001 0.000 0.248 206 L C 1.328 178.179 176.870 -0.032 0.000 1.133 206 L CA 0.435 55.215 54.840 -0.101 0.000 0.935 206 L CB 0.299 42.282 42.059 -0.127 0.000 1.266 206 L HN 0.206 nan 8.230 nan 0.000 0.535 207 G N 1.414 110.194 108.800 -0.034 0.000 2.221 207 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.265 207 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.265 207 G C 0.075 174.988 174.900 0.022 0.000 1.041 207 G CA 0.424 45.519 45.100 -0.008 0.000 0.807 207 G HN 0.246 nan 8.290 nan 0.000 0.502 208 M N -1.015 118.623 119.600 0.063 0.000 2.573 208 M HA 0.592 5.071 4.480 -0.001 0.000 0.309 208 M C 0.998 177.347 176.300 0.083 0.000 1.202 208 M CA -0.692 54.662 55.300 0.090 0.000 0.975 208 M CB 1.357 34.068 32.600 0.185 0.000 1.600 208 M HN 0.163 nan 8.290 nan 0.000 0.479 209 R N 0.841 121.361 120.500 0.033 0.000 2.674 209 R HA 0.501 4.840 4.340 -0.001 0.000 0.266 209 R C -0.911 175.346 176.300 -0.073 0.000 1.016 209 R CA -0.944 55.161 56.100 0.007 0.000 1.062 209 R CB 0.872 31.174 30.300 0.002 0.000 1.142 209 R HN 0.583 nan 8.270 nan 0.000 0.517 210 N N 1.582 120.232 118.700 -0.083 0.000 2.442 210 N HA 0.175 4.915 4.740 -0.001 0.000 0.274 210 N C -1.129 174.232 175.510 -0.248 0.000 1.002 210 N CA -0.378 52.524 53.050 -0.247 0.000 0.910 210 N CB 2.030 40.400 38.487 -0.196 0.000 1.244 210 N HN 0.373 nan 8.380 nan 0.000 0.492 211 E N 1.632 121.602 120.200 -0.384 0.000 2.202 211 E HA 0.408 4.757 4.350 -0.001 0.000 0.272 211 E C -0.927 175.396 176.600 -0.460 0.000 0.951 211 E CA -0.440 55.813 56.400 -0.244 0.000 0.813 211 E CB 1.666 31.283 29.700 -0.139 0.000 1.151 211 E HN 0.386 nan 8.360 nan 0.000 0.398 212 Y N -0.320 119.972 120.300 -0.012 0.000 2.442 212 Y HA 0.526 5.075 4.550 -0.002 0.000 0.344 212 Y C -0.310 175.595 175.900 0.008 0.000 0.976 212 Y CA -1.005 57.093 58.100 -0.003 0.000 1.040 212 Y CB 2.160 40.623 38.460 0.006 0.000 1.228 212 Y HN 0.166 nan 8.280 nan 0.000 0.451 213 V N 3.653 123.658 119.914 0.152 0.000 2.655 213 V HA 0.297 4.416 4.120 -0.001 0.000 0.301 213 V C -1.073 175.090 176.094 0.114 0.000 1.082 213 V CA -0.600 61.773 62.300 0.122 0.000 0.899 213 V CB 1.578 33.464 31.823 0.106 0.000 1.014 213 V HN 0.916 nan 8.190 nan 0.000 0.429 214 D N 5.327 125.792 120.400 0.108 0.000 2.399 214 D HA 0.156 4.795 4.640 -0.001 0.000 0.241 214 D C 1.182 177.553 176.300 0.119 0.000 1.133 214 D CA -0.196 53.858 54.000 0.090 0.000 0.890 214 D CB 1.560 42.414 40.800 0.089 0.000 1.201 214 D HN 0.672 nan 8.370 nan 0.000 0.432 215 M N 1.764 121.401 119.600 0.062 0.000 2.446 215 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 215 M C 2.070 178.533 176.300 0.271 0.000 1.066 215 M CA 0.677 56.007 55.300 0.050 0.000 1.087 215 M CB -0.210 32.312 32.600 -0.131 0.000 1.406 215 M HN 0.378 nan 8.290 nan 0.000 0.459 216 S N 0.114 115.971 115.700 0.262 0.000 2.465 216 S HA -0.185 4.284 4.470 -0.001 0.000 0.241 216 S C 1.564 176.313 174.600 0.247 0.000 1.000 216 S CA 1.492 59.857 58.200 0.275 0.000 0.964 216 S CB -0.377 62.937 63.200 0.190 0.000 0.763 216 S HN 0.476 nan 8.310 nan 0.000 0.512 217 E N 1.275 121.617 120.200 0.238 0.000 2.153 217 E HA -0.084 4.266 4.350 -0.001 0.000 0.194 217 E C 1.279 177.970 176.600 0.152 0.000 0.988 217 E CA 1.136 57.636 56.400 0.167 0.000 0.811 217 E CB -0.621 29.167 29.700 0.147 0.000 0.746 217 E HN 0.571 nan 8.360 nan 0.000 0.466 218 F N -0.462 119.497 119.950 0.015 0.000 2.293 218 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 218 F C 2.143 177.981 175.800 0.063 0.000 1.086 218 F CA 0.699 58.683 58.000 -0.026 0.000 1.375 218 F CB -0.334 38.523 39.000 -0.238 0.000 1.045 218 F HN -0.024 nan 8.300 nan 0.000 0.516 219 V N -0.130 119.961 119.914 0.294 0.000 2.323 219 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 219 V C 2.543 178.705 176.094 0.113 0.000 1.041 219 V CA 1.906 64.304 62.300 0.162 0.000 1.025 219 V CB -0.653 31.276 31.823 0.176 0.000 0.656 219 V HN 0.199 nan 8.190 nan 0.000 0.451 220 R N 0.260 120.818 120.500 0.096 0.000 2.083 220 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 220 R C 2.534 178.829 176.300 -0.009 0.000 1.137 220 R CA 1.702 57.830 56.100 0.046 0.000 0.951 220 R CB -0.207 30.115 30.300 0.036 0.000 0.851 220 R HN 0.400 nan 8.270 nan 0.000 0.434 221 R N -0.024 120.448 120.500 -0.047 0.000 2.148 221 R HA -0.059 4.280 4.340 -0.001 0.000 0.227 221 R C 2.244 178.557 176.300 0.022 0.000 1.103 221 R CA 1.251 57.294 56.100 -0.095 0.000 0.983 221 R CB -0.155 30.038 30.300 -0.177 0.000 0.874 221 R HN 0.374 nan 8.270 nan 0.000 0.451 222 I N 0.488 121.089 120.570 0.051 0.000 2.333 222 I HA -0.163 4.006 4.170 -0.001 0.000 0.246 222 I C 2.139 178.312 176.117 0.092 0.000 1.106 222 I CA 0.871 62.235 61.300 0.107 0.000 1.411 222 I CB -0.122 37.922 38.000 0.073 0.000 1.082 222 I HN 0.045 nan 8.210 nan 0.000 0.420 223 E N 1.019 121.257 120.200 0.063 0.000 2.047 223 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 223 E C 2.219 178.828 176.600 0.015 0.000 0.987 223 E CA 1.225 57.657 56.400 0.052 0.000 0.799 223 E CB -0.214 29.525 29.700 0.066 0.000 0.752 223 E HN 0.470 nan 8.360 nan 0.000 0.449 224 L N -0.189 121.026 121.223 -0.014 0.000 2.554 224 L HA 0.124 4.463 4.340 -0.001 0.000 0.226 224 L C 1.018 177.810 176.870 -0.130 0.000 1.137 224 L CA 0.377 55.191 54.840 -0.043 0.000 0.863 224 L CB -0.255 41.783 42.059 -0.036 0.000 0.985 224 L HN 0.206 nan 8.230 nan 0.000 0.451 225 G N 1.517 110.212 108.800 -0.176 0.000 2.272 225 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.280 225 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.280 225 G C 0.149 174.640 174.900 -0.681 0.000 1.067 225 G CA -0.215 44.599 45.100 -0.476 0.000 0.902 225 G HN 0.368 nan 8.290 nan 0.000 0.500 226 I N 1.199 121.491 120.570 -0.464 0.000 2.213 226 I HA 0.446 4.615 4.170 -0.001 0.000 0.295 226 I C 0.536 176.514 176.117 -0.231 0.000 1.172 226 I CA -0.427 60.563 61.300 -0.517 0.000 1.443 226 I CB -0.697 36.924 38.000 -0.631 0.000 1.491 226 I HN 0.406 nan 8.210 nan 0.000 0.652 227 Y N 1.590 121.770 120.300 -0.200 0.000 2.810 227 Y HA 0.256 4.805 4.550 -0.001 0.000 0.355 227 Y C -0.986 174.867 175.900 -0.077 0.000 1.211 227 Y CA -1.784 56.231 58.100 -0.143 0.000 1.112 227 Y CB 0.257 38.620 38.460 -0.161 0.000 1.383 227 Y HN 0.059 nan 8.280 nan 0.000 0.458 228 D N 2.091 122.606 120.400 0.191 0.000 2.346 228 D HA 0.126 4.765 4.640 -0.001 0.000 0.267 228 D C 0.445 176.887 176.300 0.235 0.000 1.320 228 D CA 0.336 54.416 54.000 0.133 0.000 0.951 228 D CB 0.913 41.784 40.800 0.119 0.000 1.079 228 D HN 0.704 nan 8.370 nan 0.000 0.509 229 K N 2.462 122.919 120.400 0.096 0.000 2.211 229 K HA -0.131 4.188 4.320 -0.001 0.000 0.203 229 K C 1.644 178.359 176.600 0.192 0.000 1.050 229 K CA 0.502 56.893 56.287 0.174 0.000 0.945 229 K CB 0.306 32.806 32.500 0.000 0.000 0.732 229 K HN 0.396 nan 8.250 nan 0.000 0.451 230 E N 1.819 122.084 120.200 0.109 0.000 2.028 230 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 230 E C 1.886 178.530 176.600 0.072 0.000 0.988 230 E CA 1.399 57.845 56.400 0.077 0.000 0.799 230 E CB 0.118 29.849 29.700 0.051 0.000 0.755 230 E HN 0.346 nan 8.360 nan 0.000 0.447 231 E N -0.652 119.603 120.200 0.092 0.000 2.077 231 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 231 E C 2.237 178.815 176.600 -0.037 0.000 0.989 231 E CA 1.120 57.557 56.400 0.063 0.000 0.800 231 E CB -0.463 29.311 29.700 0.124 0.000 0.746 231 E HN 0.356 nan 8.360 nan 0.000 0.452 232 Y N 1.718 121.978 120.300 -0.068 0.000 2.053 232 Y HA -0.282 4.267 4.550 -0.001 0.000 0.277 232 Y C 2.201 177.985 175.900 -0.194 0.000 1.159 232 Y CA 2.250 60.251 58.100 -0.164 0.000 1.125 232 Y CB -0.109 38.348 38.460 -0.006 0.000 0.969 232 Y HN 0.040 nan 8.280 nan 0.000 0.492 233 E N 0.595 120.674 120.200 -0.201 0.000 2.130 233 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 233 E C 2.233 178.659 176.600 -0.290 0.000 0.998 233 E CA 1.585 57.814 56.400 -0.286 0.000 0.806 233 E CB -0.359 29.311 29.700 -0.049 0.000 0.738 233 E HN 0.611 nan 8.360 nan 0.000 0.459 234 R N 0.206 120.583 120.500 -0.206 0.000 2.092 234 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 234 R C 2.295 178.456 176.300 -0.232 0.000 1.119 234 R CA 1.151 57.166 56.100 -0.142 0.000 0.970 234 R CB -0.239 30.035 30.300 -0.043 0.000 0.864 234 R HN 0.105 nan 8.270 nan 0.000 0.440 235 A N 1.115 123.589 122.820 -0.578 0.000 1.929 235 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 235 A C 2.099 179.327 177.584 -0.594 0.000 1.176 235 A CA 0.630 52.079 52.037 -0.979 0.000 0.628 235 A CB -0.361 17.317 19.000 -2.202 0.000 0.816 235 A HN 0.228 nan 8.150 nan 0.000 0.444 236 L N -0.555 120.270 121.223 -0.663 0.000 2.093 236 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 236 L C 2.567 179.211 176.870 -0.376 0.000 1.085 236 L CA 2.039 56.529 54.840 -0.583 0.000 0.755 236 L CB -0.252 41.360 42.059 -0.745 0.000 0.904 236 L HN 0.519 nan 8.230 nan 0.000 0.435 237 K N -0.908 119.331 120.400 -0.268 0.000 2.155 237 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 237 K C 2.033 178.586 176.600 -0.078 0.000 1.052 237 K CA 1.392 57.582 56.287 -0.161 0.000 0.948 237 K CB -0.318 32.121 32.500 -0.101 0.000 0.728 237 K HN 0.365 nan 8.250 nan 0.000 0.448 238 W N 1.020 122.208 121.300 -0.186 0.000 2.379 238 W HA -0.183 4.477 4.660 -0.001 0.000 0.307 238 W C 1.561 178.002 176.519 -0.130 0.000 1.200 238 W CA 1.207 58.510 57.345 -0.069 0.000 1.297 238 W CB -0.296 29.226 29.460 0.105 0.000 1.140 238 W HN -0.193 nan 8.180 nan 0.000 0.507 239 V N 1.743 121.630 119.914 -0.044 0.000 2.332 239 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 239 V C 2.456 178.151 176.094 -0.665 0.000 1.055 239 V CA 2.162 64.203 62.300 -0.432 0.000 1.038 239 V CB -0.859 30.584 31.823 -0.632 0.000 0.651 239 V HN 0.086 nan 8.190 nan 0.000 0.450 240 K N 0.106 120.179 120.400 -0.545 0.000 2.211 240 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 240 K C 1.871 178.251 176.600 -0.367 0.000 1.050 240 K CA 1.102 57.099 56.287 -0.483 0.000 0.945 240 K CB -0.211 32.071 32.500 -0.363 0.000 0.732 240 K HN 0.624 nan 8.250 nan 0.000 0.451 241 E N 0.120 120.110 120.200 -0.350 0.000 2.340 241 E HA 0.041 4.390 4.350 -0.001 0.000 0.194 241 E C 1.130 177.515 176.600 -0.358 0.000 0.996 241 E CA 0.314 56.537 56.400 -0.294 0.000 0.869 241 E CB 0.216 29.782 29.700 -0.224 0.000 0.835 241 E HN 0.279 nan 8.360 nan 0.000 0.493 242 N N -0.350 118.022 118.700 -0.547 0.000 2.239 242 N HA 0.071 4.810 4.740 -0.001 0.000 0.208 242 N C -0.337 174.960 175.510 -0.355 0.000 1.200 242 N CA 0.113 52.844 53.050 -0.532 0.000 0.895 242 N CB 0.960 38.889 38.487 -0.931 0.000 1.085 242 N HN -0.006 nan 8.380 nan 0.000 0.500 243 C N 2.964 122.016 119.300 -0.413 0.000 2.225 243 C HA 0.347 4.807 4.460 -0.001 0.000 0.328 243 C C 0.466 175.416 174.990 -0.068 0.000 1.187 243 C CA -0.960 57.924 59.018 -0.223 0.000 1.665 243 C CB -0.956 26.319 27.740 -0.775 0.000 2.253 243 C HN 0.085 nan 8.230 nan 0.000 0.497 244 K N 2.277 122.790 120.400 0.188 0.000 2.349 244 K HA 0.351 4.670 4.320 -0.001 0.000 0.288 244 K C -0.261 176.522 176.600 0.305 0.000 1.058 244 K CA -0.023 56.363 56.287 0.165 0.000 0.953 244 K CB 0.500 33.082 32.500 0.137 0.000 0.997 244 K HN 0.486 nan 8.250 nan 0.000 0.477 245 V N 3.538 123.587 119.914 0.225 0.000 2.488 245 V HA 0.234 4.353 4.120 -0.001 0.000 0.277 245 V C 1.024 177.267 176.094 0.249 0.000 1.046 245 V CA -0.325 62.164 62.300 0.316 0.000 0.986 245 V CB 0.941 32.937 31.823 0.288 0.000 0.989 245 V HN 0.909 nan 8.190 nan 0.000 0.475 246 G N 5.909 114.870 108.800 0.268 0.000 2.543 246 G HA2 0.546 4.505 3.960 -0.001 0.000 0.290 246 G HA3 0.546 4.505 3.960 -0.001 0.000 0.290 246 G C -2.737 172.262 174.900 0.165 0.000 1.310 246 G CA -1.398 43.815 45.100 0.187 0.000 1.025 246 G HN 0.583 nan 8.290 nan 0.000 0.502 247 P HA 0.102 nan 4.420 nan 0.000 0.269 247 P C -0.653 176.707 177.300 0.099 0.000 1.209 247 P CA -0.129 63.029 63.100 0.098 0.000 0.776 247 P CB 0.701 32.443 31.700 0.070 0.000 0.876 248 D N 1.893 122.346 120.400 0.088 0.000 2.295 248 D HA 0.060 4.699 4.640 -0.001 0.000 0.248 248 D C 0.448 176.777 176.300 0.049 0.000 1.154 248 D CA 0.028 54.073 54.000 0.076 0.000 0.857 248 D CB 0.309 41.153 40.800 0.073 0.000 1.117 248 D HN 0.116 nan 8.370 nan 0.000 0.468 249 N N 2.436 121.158 118.700 0.037 0.000 2.373 249 N HA 0.004 4.744 4.740 -0.001 0.000 0.181 249 N C -0.137 175.365 175.510 -0.013 0.000 1.082 249 N CA -0.047 53.005 53.050 0.004 0.000 0.885 249 N CB 0.166 38.643 38.487 -0.016 0.000 0.977 249 N HN 0.406 nan 8.380 nan 0.000 0.462 250 N N 1.417 120.126 118.700 0.016 0.000 2.458 250 N HA 0.009 4.748 4.740 -0.001 0.000 0.258 250 N C 0.068 175.596 175.510 0.031 0.000 1.219 250 N CA 0.423 53.489 53.050 0.025 0.000 0.902 250 N CB 0.696 39.251 38.487 0.112 0.000 1.076 250 N HN 0.032 nan 8.380 nan 0.000 0.455 251 R N 0.858 121.358 120.500 0.001 0.000 2.573 251 R HA 0.196 4.535 4.340 -0.001 0.000 0.272 251 R C -0.662 175.723 176.300 0.142 0.000 1.009 251 R CA -0.594 55.525 56.100 0.032 0.000 1.059 251 R CB 0.468 30.748 30.300 -0.032 0.000 1.112 251 R HN 0.494 nan 8.270 nan 0.000 0.517 252 D N 0.472 120.936 120.400 0.106 0.000 2.795 252 D HA 0.126 4.765 4.640 -0.001 0.000 0.221 252 D C 1.106 177.517 176.300 0.184 0.000 1.108 252 D CA 2.552 56.619 54.000 0.112 0.000 0.832 252 D CB 0.286 41.127 40.800 0.067 0.000 1.183 252 D HN 0.691 nan 8.370 nan 0.000 0.503 253 G N 0.872 109.734 108.800 0.102 0.000 2.258 253 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.233 253 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.233 253 G C 0.690 175.475 174.900 -0.192 0.000 1.006 253 G CA -0.120 44.973 45.100 -0.013 0.000 0.620 253 G HN 0.437 nan 8.290 nan 0.000 0.511 254 F N 1.302 121.239 119.950 -0.022 0.000 2.706 254 F HA 0.450 4.976 4.527 -0.001 0.000 0.313 254 F C 1.188 176.977 175.800 -0.018 0.000 1.096 254 F CA -0.221 57.765 58.000 -0.023 0.000 1.219 254 F CB 0.812 39.794 39.000 -0.030 0.000 1.051 254 F HN -0.069 nan 8.300 nan 0.000 0.568 255 K N 1.731 122.204 120.400 0.122 0.000 2.248 255 K HA 0.391 4.711 4.320 -0.001 0.000 0.281 255 K C 0.213 176.827 176.600 0.023 0.000 1.054 255 K CA -0.417 55.912 56.287 0.069 0.000 0.903 255 K CB 1.062 33.599 32.500 0.062 0.000 1.077 255 K HN 0.048 nan 8.250 nan 0.000 0.474 256 R N 0.901 121.406 120.500 0.008 0.000 2.531 256 R HA 0.088 4.427 4.340 -0.001 0.000 0.273 256 R C 0.710 177.010 176.300 0.001 0.000 1.070 256 R CA -0.309 55.781 56.100 -0.016 0.000 1.112 256 R CB 0.657 30.931 30.300 -0.043 0.000 1.049 256 R HN 0.668 nan 8.270 nan 0.000 0.508 257 T N -2.287 112.266 114.554 -0.002 0.000 2.726 257 T HA -0.025 4.324 4.350 -0.001 0.000 0.294 257 T C 1.197 175.916 174.700 0.031 0.000 1.013 257 T CA -0.539 61.568 62.100 0.013 0.000 0.996 257 T CB 0.963 69.835 68.868 0.006 0.000 1.016 257 T HN 0.747 nan 8.240 nan 0.000 0.529 258 E N -0.025 120.200 120.200 0.041 0.000 2.051 258 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 258 E C 2.037 178.675 176.600 0.064 0.000 0.991 258 E CA 1.405 57.841 56.400 0.061 0.000 0.799 258 E CB -0.146 29.585 29.700 0.052 0.000 0.748 258 E HN 0.864 nan 8.360 nan 0.000 0.449 259 E N 0.106 120.332 120.200 0.044 0.000 2.058 259 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 259 E C 2.229 178.855 176.600 0.043 0.000 0.997 259 E CA 1.430 57.855 56.400 0.041 0.000 0.801 259 E CB 0.025 29.740 29.700 0.025 0.000 0.746 259 E HN 0.376 nan 8.360 nan 0.000 0.450 260 Q N 0.129 119.943 119.800 0.023 0.000 2.096 260 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 260 Q C 2.146 178.161 176.000 0.025 0.000 0.982 260 Q CA 1.490 57.295 55.803 0.002 0.000 0.850 260 Q CB -0.075 28.646 28.738 -0.029 0.000 0.901 260 Q HN 0.192 nan 8.270 nan 0.000 0.422 261 K N 0.305 120.740 120.400 0.058 0.000 2.283 261 K HA -0.178 4.142 4.320 -0.001 0.000 0.202 261 K C 1.912 178.662 176.600 0.250 0.000 1.048 261 K CA 1.126 57.492 56.287 0.131 0.000 0.948 261 K CB 0.071 32.682 32.500 0.184 0.000 0.742 261 K HN 0.071 nan 8.250 nan 0.000 0.458 262 E N 1.738 122.054 120.200 0.192 0.000 2.112 262 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 262 E C 1.739 178.454 176.600 0.191 0.000 0.979 262 E CA 1.350 57.876 56.400 0.210 0.000 0.814 262 E CB 0.108 29.884 29.700 0.126 0.000 0.762 262 E HN 0.097 nan 8.360 nan 0.000 0.460 263 K N -0.114 120.364 120.400 0.130 0.000 2.217 263 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 263 K C 1.055 177.728 176.600 0.121 0.000 1.051 263 K CA 1.330 57.683 56.287 0.110 0.000 0.952 263 K CB 0.015 32.552 32.500 0.062 0.000 0.736 263 K HN 0.059 nan 8.250 nan 0.000 0.453 264 D N -0.089 120.375 120.400 0.107 0.000 2.117 264 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 264 D C 1.343 177.728 176.300 0.142 0.000 0.987 264 D CA 1.059 55.098 54.000 0.065 0.000 0.829 264 D CB -0.206 40.544 40.800 -0.083 0.000 0.961 264 D HN 0.348 nan 8.370 nan 0.000 0.460 265 W N 1.308 122.717 121.300 0.181 0.000 2.436 265 W HA -0.031 4.628 4.660 -0.001 0.000 0.284 265 W C 2.403 178.864 176.519 -0.095 0.000 1.225 265 W CA 0.408 57.711 57.345 -0.071 0.000 1.271 265 W CB 0.101 29.409 29.460 -0.254 0.000 1.114 265 W HN 0.022 nan 8.180 nan 0.000 0.559 266 E N 0.329 120.678 120.200 0.248 0.000 2.028 266 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 266 E C 1.963 178.679 176.600 0.194 0.000 0.988 266 E CA 1.522 58.063 56.400 0.236 0.000 0.799 266 E CB -0.461 29.376 29.700 0.229 0.000 0.755 266 E HN 0.293 nan 8.360 nan 0.000 0.447 267 I N 1.103 121.761 120.570 0.148 0.000 2.179 267 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 267 I C 2.461 178.661 176.117 0.138 0.000 1.088 267 I CA 0.853 62.229 61.300 0.128 0.000 1.357 267 I CB -0.252 37.850 38.000 0.171 0.000 1.051 267 I HN 0.003 nan 8.210 nan 0.000 0.409 268 S N 0.426 116.217 115.700 0.153 0.000 2.365 268 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 268 S C 2.095 176.831 174.600 0.227 0.000 1.039 268 S CA 1.509 59.815 58.200 0.176 0.000 1.033 268 S CB -0.416 62.858 63.200 0.124 0.000 0.887 268 S HN 0.239 nan 8.310 nan 0.000 0.447 269 V N 1.927 121.933 119.914 0.152 0.000 2.295 269 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 269 V C 2.250 178.379 176.094 0.058 0.000 1.049 269 V CA 1.646 64.021 62.300 0.125 0.000 1.024 269 V CB -0.559 31.224 31.823 -0.066 0.000 0.648 269 V HN 0.449 nan 8.190 nan 0.000 0.447 270 K N -0.510 119.882 120.400 -0.012 0.000 2.097 270 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 270 K C 2.160 178.647 176.600 -0.189 0.000 1.049 270 K CA 1.599 57.713 56.287 -0.288 0.000 0.933 270 K CB -0.294 31.930 32.500 -0.460 0.000 0.717 270 K HN 0.397 nan 8.250 nan 0.000 0.442 271 M N 0.406 119.993 119.600 -0.022 0.000 2.117 271 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 271 M C 2.441 178.720 176.300 -0.035 0.000 1.065 271 M CA 1.647 56.973 55.300 0.044 0.000 1.114 271 M CB -0.368 32.252 32.600 0.033 0.000 1.361 271 M HN 0.225 nan 8.290 nan 0.000 0.408 272 A N 0.489 123.308 122.820 -0.001 0.000 1.902 272 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 272 A C 2.100 179.629 177.584 -0.091 0.000 1.181 272 A CA 1.344 53.354 52.037 -0.044 0.000 0.623 272 A CB -0.904 18.215 19.000 0.198 0.000 0.818 272 A HN 0.452 nan 8.150 nan 0.000 0.443 273 L N -0.673 120.522 121.223 -0.047 0.000 2.046 273 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 273 L C 2.493 179.249 176.870 -0.190 0.000 1.077 273 L CA 1.342 56.135 54.840 -0.077 0.000 0.747 273 L CB -0.598 41.408 42.059 -0.088 0.000 0.896 273 L HN 0.378 nan 8.230 nan 0.000 0.432 274 I N -0.041 120.356 120.570 -0.289 0.000 2.252 274 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 274 I C 2.821 178.676 176.117 -0.437 0.000 1.102 274 I CA 1.020 62.058 61.300 -0.436 0.000 1.385 274 I CB -0.459 37.086 38.000 -0.759 0.000 1.064 274 I HN 0.168 nan 8.210 nan 0.000 0.414 275 A N 0.739 123.364 122.820 -0.326 0.000 1.933 275 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 275 A C 2.481 179.905 177.584 -0.267 0.000 1.175 275 A CA 1.530 53.473 52.037 -0.156 0.000 0.628 275 A CB -0.585 18.258 19.000 -0.262 0.000 0.814 275 A HN 0.323 nan 8.150 nan 0.000 0.444 276 R N -0.482 119.786 120.500 -0.386 0.000 2.090 276 R HA -0.121 4.218 4.340 -0.001 0.000 0.228 276 R C 1.217 177.316 176.300 -0.334 0.000 1.110 276 R CA 1.529 57.319 56.100 -0.516 0.000 0.973 276 R CB -0.282 29.646 30.300 -0.619 0.000 0.869 276 R HN 0.443 nan 8.270 nan 0.000 0.440 277 D N 0.784 121.040 120.400 -0.240 0.000 2.144 277 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 277 D C 1.989 178.208 176.300 -0.135 0.000 0.984 277 D CA 0.918 54.821 54.000 -0.162 0.000 0.834 277 D CB -0.091 40.625 40.800 -0.139 0.000 0.955 277 D HN 0.261 nan 8.370 nan 0.000 0.465 278 L N -0.014 121.119 121.223 -0.150 0.000 2.056 278 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 278 L C 2.614 179.449 176.870 -0.058 0.000 1.078 278 L CA 0.845 55.629 54.840 -0.094 0.000 0.749 278 L CB -0.217 41.799 42.059 -0.072 0.000 0.901 278 L HN 0.012 nan 8.230 nan 0.000 0.433 279 M N -0.802 118.756 119.600 -0.069 0.000 2.067 279 M HA -0.150 4.329 4.480 -0.001 0.000 0.260 279 M C 1.788 178.101 176.300 0.022 0.000 1.069 279 M CA 1.857 57.144 55.300 -0.022 0.000 1.117 279 M CB -0.154 32.429 32.600 -0.027 0.000 1.334 279 M HN 0.271 nan 8.290 nan 0.000 0.407 280 V N -3.420 116.476 119.914 -0.029 0.000 3.477 280 V HA 0.561 4.680 4.120 -0.001 0.000 0.297 280 V C 0.616 176.690 176.094 -0.032 0.000 1.433 280 V CA -0.003 62.291 62.300 -0.009 0.000 1.052 280 V CB -0.820 30.990 31.823 -0.021 0.000 0.895 280 V HN 0.619 nan 8.190 nan 0.000 0.438 281 G N 1.028 109.801 108.800 -0.045 0.000 2.828 281 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.463 281 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.463 281 G C -0.640 174.236 174.900 -0.042 0.000 1.394 281 G CA 0.092 45.170 45.100 -0.036 0.000 0.862 281 G HN 0.982 nan 8.290 nan 0.000 0.540 282 N N -0.464 118.222 118.700 -0.025 0.000 2.752 282 N HA 0.148 4.887 4.740 -0.001 0.000 0.268 282 N C 0.686 176.195 175.510 -0.001 0.000 1.190 282 N CA -0.191 52.849 53.050 -0.016 0.000 0.897 282 N CB 1.522 39.997 38.487 -0.019 0.000 1.515 282 N HN 0.769 nan 8.380 nan 0.000 0.567 283 K N 1.871 122.272 120.400 0.001 0.000 2.280 283 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 283 K C 1.472 178.079 176.600 0.012 0.000 1.047 283 K CA 1.221 57.512 56.287 0.006 0.000 0.942 283 K CB 0.299 32.801 32.500 0.003 0.000 0.739 283 K HN 0.256 nan 8.250 nan 0.000 0.457 284 K N 1.116 121.524 120.400 0.014 0.000 2.209 284 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 284 K C 1.547 178.164 176.600 0.027 0.000 1.048 284 K CA 1.214 57.512 56.287 0.019 0.000 0.940 284 K CB -0.161 32.352 32.500 0.022 0.000 0.729 284 K HN 0.200 nan 8.250 nan 0.000 0.451 285 L N 0.375 121.619 121.223 0.034 0.000 2.362 285 L HA -0.106 4.233 4.340 -0.001 0.000 0.219 285 L C 2.026 178.946 176.870 0.083 0.000 1.134 285 L CA 1.005 55.888 54.840 0.071 0.000 0.807 285 L CB -0.326 41.771 42.059 0.064 0.000 0.927 285 L HN 0.325 nan 8.230 nan 0.000 0.447 286 E N 0.536 120.761 120.200 0.042 0.000 2.028 286 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 286 E C 1.966 178.569 176.600 0.004 0.000 0.988 286 E CA 1.496 57.909 56.400 0.022 0.000 0.799 286 E CB -0.022 29.685 29.700 0.011 0.000 0.755 286 E HN 0.607 nan 8.360 nan 0.000 0.447 287 E N 0.552 120.755 120.200 0.005 0.000 2.333 287 E HA -0.171 4.179 4.350 -0.001 0.000 0.198 287 E C 1.756 178.349 176.600 -0.011 0.000 1.007 287 E CA 0.886 57.282 56.400 -0.007 0.000 0.845 287 E CB -0.183 29.516 29.700 -0.002 0.000 0.766 287 E HN 0.263 nan 8.360 nan 0.000 0.507 288 M N 0.131 119.739 119.600 0.014 0.000 2.595 288 M HA 0.153 4.632 4.480 -0.001 0.000 0.248 288 M C 1.043 177.307 176.300 -0.061 0.000 1.119 288 M CA 0.907 56.225 55.300 0.029 0.000 1.079 288 M CB 0.627 33.299 32.600 0.120 0.000 1.472 288 M HN 0.443 nan 8.290 nan 0.000 0.501 289 G N 0.103 108.828 108.800 -0.126 0.000 2.144 289 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 289 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 289 G C -0.306 174.279 174.900 -0.525 0.000 0.988 289 G CA -0.514 44.397 45.100 -0.315 0.000 0.659 289 G HN 0.545 nan 8.290 nan 0.000 0.522 290 Y N 0.677 120.958 120.300 -0.033 0.000 2.553 290 Y HA 0.470 5.019 4.550 -0.001 0.000 0.369 290 Y C 1.878 177.763 175.900 -0.025 0.000 0.964 290 Y CA -0.064 58.017 58.100 -0.031 0.000 1.156 290 Y CB 0.829 39.264 38.460 -0.041 0.000 1.218 290 Y HN 0.142 nan 8.280 nan 0.000 0.630 291 G N 0.189 109.020 108.800 0.051 0.000 2.418 291 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 291 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 291 G C 1.479 176.406 174.900 0.046 0.000 1.158 291 G CA 1.063 46.185 45.100 0.036 0.000 0.771 291 G HN 0.575 nan 8.290 nan 0.000 0.545 292 E N 0.351 120.583 120.200 0.055 0.000 2.077 292 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 292 E C 2.324 178.953 176.600 0.047 0.000 0.989 292 E CA 1.330 57.759 56.400 0.048 0.000 0.800 292 E CB -0.047 29.683 29.700 0.050 0.000 0.746 292 E HN 0.429 nan 8.360 nan 0.000 0.452 293 E N 0.496 120.738 120.200 0.070 0.000 2.106 293 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 293 E C 1.855 178.464 176.600 0.014 0.000 0.984 293 E CA 1.127 57.544 56.400 0.030 0.000 0.806 293 E CB -0.285 29.422 29.700 0.011 0.000 0.750 293 E HN 0.402 nan 8.360 nan 0.000 0.458 294 A N 0.863 123.705 122.820 0.037 0.000 1.978 294 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 294 A C 2.133 179.722 177.584 0.009 0.000 1.170 294 A CA 1.182 53.231 52.037 0.021 0.000 0.636 294 A CB -0.745 18.274 19.000 0.031 0.000 0.810 294 A HN 0.210 nan 8.150 nan 0.000 0.448 295 L N -1.304 119.928 121.223 0.014 0.000 2.013 295 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 295 L C 1.609 178.484 176.870 0.008 0.000 1.073 295 L CA 1.061 55.909 54.840 0.013 0.000 0.753 295 L CB -1.371 40.699 42.059 0.018 0.000 0.890 295 L HN 0.728 nan 8.230 nan 0.000 0.432 296 G N -0.864 107.936 108.800 0.001 0.000 2.757 296 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.638 296 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.638 296 G C -0.139 174.766 174.900 0.009 0.000 1.344 296 G CA -0.396 44.702 45.100 -0.003 0.000 0.855 296 G HN 0.165 nan 8.290 nan 0.000 0.537 297 R N 0.468 120.974 120.500 0.010 0.000 2.509 297 R HA 0.200 4.539 4.340 -0.001 0.000 0.300 297 R C 0.982 177.299 176.300 0.028 0.000 0.985 297 R CA -0.093 56.011 56.100 0.007 0.000 1.092 297 R CB -0.761 29.524 30.300 -0.025 0.000 1.237 297 R HN 1.020 nan 8.270 nan 0.000 0.546 298 N N 1.253 120.001 118.700 0.080 0.000 2.716 298 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 298 N C -1.074 174.510 175.510 0.124 0.000 1.033 298 N CA 0.839 53.987 53.050 0.163 0.000 0.727 298 N CB -0.558 37.998 38.487 0.116 0.000 0.950 298 N HN 0.447 nan 8.380 nan 0.000 0.541 299 A N 0.370 123.256 122.820 0.111 0.000 2.260 299 A HA 0.528 4.847 4.320 -0.001 0.000 0.308 299 A C 1.217 178.837 177.584 0.060 0.000 1.254 299 A CA -0.564 51.477 52.037 0.008 0.000 0.874 299 A CB 0.527 19.483 19.000 -0.073 0.000 1.153 299 A HN 0.508 nan 8.150 nan 0.000 0.527 300 I N 2.719 123.186 120.570 -0.172 0.000 3.793 300 I HA 0.247 4.416 4.170 -0.001 0.000 0.315 300 I C -0.287 175.803 176.117 -0.046 0.000 1.275 300 I CA 0.429 61.583 61.300 -0.244 0.000 1.214 300 I CB 0.201 37.867 38.000 -0.556 0.000 1.018 300 I HN 0.440 nan 8.210 nan 0.000 0.439 301 V N 0.472 120.373 119.914 -0.023 0.000 3.023 301 V HA 0.802 4.921 4.120 -0.001 0.000 0.294 301 V C -1.532 174.436 176.094 -0.211 0.000 1.324 301 V CA 0.039 62.345 62.300 0.011 0.000 0.979 301 V CB 1.798 33.713 31.823 0.154 0.000 1.093 301 V HN 0.081 nan 8.190 nan 0.000 0.434 302 A N 3.630 126.303 122.820 -0.246 0.000 2.583 302 A HA 1.071 5.390 4.320 -0.001 0.000 0.289 302 A C -0.267 176.918 177.584 -0.664 0.000 1.151 302 A CA -0.227 51.444 52.037 -0.610 0.000 0.695 302 A CB 1.860 20.724 19.000 -0.227 0.000 1.290 302 A HN 2.170 nan 8.150 nan 0.000 0.419 303 G N -1.149 107.214 108.800 -0.728 0.000 2.659 303 G HA2 0.629 4.588 3.960 -0.001 0.000 0.296 303 G HA3 0.629 4.588 3.960 -0.001 0.000 0.296 303 G C -1.974 172.614 174.900 -0.519 0.000 1.369 303 G CA -0.424 44.312 45.100 -0.605 0.000 0.937 303 G HN 1.111 nan 8.290 nan 0.000 0.485 304 F N 1.146 120.726 119.950 -0.617 0.000 2.499 304 F HA 0.414 4.940 4.527 -0.001 0.000 0.333 304 F C 1.288 176.946 175.800 -0.237 0.000 1.138 304 F CA -0.831 56.950 58.000 -0.365 0.000 0.945 304 F CB 2.328 41.192 39.000 -0.227 0.000 1.181 304 F HN 0.594 nan 8.300 nan 0.000 0.435 305 Q N 4.454 123.856 119.800 -0.663 0.000 1.975 305 Q HA 0.070 4.409 4.340 -0.001 0.000 0.205 305 Q C 1.581 177.337 176.000 -0.407 0.000 0.990 305 Q CA 2.478 58.020 55.803 -0.435 0.000 0.845 305 Q CB -0.383 28.142 28.738 -0.356 0.000 0.913 305 Q HN 1.129 nan 8.270 nan 0.000 0.420 306 G N 0.122 108.503 108.800 -0.699 0.000 3.031 306 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.289 306 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.289 306 G C -0.526 174.454 174.900 0.134 0.000 1.393 306 G CA 0.352 45.402 45.100 -0.082 0.000 1.010 306 G HN 0.533 nan 8.290 nan 0.000 0.579 307 Q N 1.029 120.920 119.800 0.153 0.000 2.352 307 Q HA 0.536 4.875 4.340 -0.001 0.000 0.260 307 Q C 1.322 177.358 176.000 0.060 0.000 0.976 307 Q CA -0.293 55.593 55.803 0.139 0.000 0.881 307 Q CB 1.020 29.821 28.738 0.106 0.000 1.235 307 Q HN 0.471 nan 8.270 nan 0.000 0.419 308 R N 1.737 122.272 120.500 0.060 0.000 2.146 308 R HA -0.042 4.297 4.340 -0.001 0.000 0.206 308 R C 1.756 178.126 176.300 0.118 0.000 1.049 308 R CA 0.612 56.760 56.100 0.080 0.000 1.029 308 R CB 0.067 30.392 30.300 0.042 0.000 0.949 308 R HN 0.659 nan 8.270 nan 0.000 0.471 309 Q N 0.123 119.988 119.800 0.107 0.000 2.047 309 Q HA -0.234 4.105 4.340 -0.001 0.000 0.211 309 Q C 1.639 177.775 176.000 0.226 0.000 1.005 309 Q CA 2.142 58.024 55.803 0.132 0.000 0.866 309 Q CB -0.516 28.294 28.738 0.120 0.000 0.938 309 Q HN 0.434 nan 8.270 nan 0.000 0.414 310 W N 0.839 122.214 121.300 0.126 0.000 2.413 310 W HA -0.157 4.502 4.660 -0.001 0.000 0.315 310 W C 1.998 178.714 176.519 0.329 0.000 1.186 310 W CA 2.281 59.791 57.345 0.276 0.000 1.326 310 W CB -0.736 28.832 29.460 0.180 0.000 1.153 310 W HN 0.366 nan 8.180 nan 0.000 0.489 311 T N -0.698 114.138 114.554 0.470 0.000 2.849 311 T HA -0.235 4.114 4.350 -0.001 0.000 0.270 311 T C 1.155 175.970 174.700 0.192 0.000 1.066 311 T CA 1.713 64.045 62.100 0.386 0.000 1.130 311 T CB -0.743 68.449 68.868 0.539 0.000 0.864 311 T HN -0.045 nan 8.240 nan 0.000 0.481 312 D N -0.360 120.119 120.400 0.132 0.000 2.351 312 D HA 0.012 4.651 4.640 -0.001 0.000 0.216 312 D C 1.027 177.345 176.300 0.029 0.000 0.968 312 D CA 0.791 54.832 54.000 0.067 0.000 0.899 312 D CB -0.041 40.788 40.800 0.049 0.000 0.907 312 D HN 0.674 nan 8.370 nan 0.000 0.514 313 Y N -1.765 118.373 120.300 -0.270 0.000 2.731 313 Y HA 0.149 4.698 4.550 -0.001 0.000 0.269 313 Y C -0.021 175.461 175.900 -0.697 0.000 1.156 313 Y CA -0.295 57.483 58.100 -0.537 0.000 1.191 313 Y CB 0.641 38.625 38.460 -0.793 0.000 1.382 313 Y HN -0.301 nan 8.280 nan 0.000 0.477 314 F N 1.769 121.434 119.950 -0.475 0.000 2.457 314 F HA 0.525 5.051 4.527 -0.001 0.000 0.330 314 F C -2.202 173.484 175.800 -0.189 0.000 1.069 314 F CA -2.889 54.780 58.000 -0.552 0.000 1.009 314 F CB -0.007 38.288 39.000 -1.176 0.000 1.276 314 F HN -0.226 nan 8.300 nan 0.000 0.492 315 P HA 0.072 nan 4.420 nan 0.000 0.269 315 P C -0.927 176.587 177.300 0.357 0.000 1.209 315 P CA -0.241 62.967 63.100 0.180 0.000 0.776 315 P CB 0.349 32.130 31.700 0.135 0.000 0.876 316 N N 0.812 119.626 118.700 0.191 0.000 2.255 316 N HA 0.132 4.871 4.740 -0.001 0.000 0.253 316 N C 0.973 176.549 175.510 0.110 0.000 1.313 316 N CA -0.126 53.038 53.050 0.190 0.000 0.912 316 N CB -0.599 37.774 38.487 -0.190 0.000 1.145 316 N HN 0.390 nan 8.380 nan 0.000 0.511 317 G N -1.951 106.867 108.800 0.030 0.000 3.523 317 G HA2 0.043 4.003 3.960 -0.001 0.000 0.270 317 G HA3 0.043 4.003 3.960 -0.001 0.000 0.270 317 G C 0.164 175.020 174.900 -0.073 0.000 1.134 317 G CA -0.295 44.742 45.100 -0.106 0.000 0.825 317 G HN 0.506 nan 8.290 nan 0.000 0.534 318 D N 0.674 121.031 120.400 -0.072 0.000 2.092 318 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 318 D C 1.753 178.110 176.300 0.095 0.000 0.994 318 D CA 0.707 54.676 54.000 -0.052 0.000 0.828 318 D CB -0.242 40.511 40.800 -0.078 0.000 0.963 318 D HN 0.349 nan 8.370 nan 0.000 0.450 319 F N 0.858 120.849 119.950 0.068 0.000 2.075 319 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 319 F C 2.468 178.324 175.800 0.094 0.000 1.113 319 F CA 1.553 59.662 58.000 0.182 0.000 1.218 319 F CB -0.212 38.919 39.000 0.217 0.000 0.984 319 F HN -0.139 nan 8.300 nan 0.000 0.472 320 M N 0.453 120.073 119.600 0.034 0.000 2.073 320 M HA -0.289 4.190 4.480 -0.001 0.000 0.258 320 M C 1.900 178.015 176.300 -0.307 0.000 1.070 320 M CA 2.415 57.602 55.300 -0.189 0.000 1.103 320 M CB -0.501 31.952 32.600 -0.244 0.000 1.321 320 M HN 0.228 nan 8.290 nan 0.000 0.405 321 E N -0.577 119.519 120.200 -0.173 0.000 2.204 321 E HA -0.141 4.209 4.350 -0.001 0.000 0.195 321 E C 1.785 178.334 176.600 -0.084 0.000 0.990 321 E CA 1.751 58.121 56.400 -0.050 0.000 0.821 321 E CB -0.051 29.650 29.700 0.001 0.000 0.750 321 E HN 0.604 nan 8.360 nan 0.000 0.477 322 T N 0.715 115.200 114.554 -0.116 0.000 2.852 322 T HA -0.061 4.288 4.350 -0.001 0.000 0.256 322 T C 1.844 176.432 174.700 -0.187 0.000 1.038 322 T CA 0.450 62.499 62.100 -0.084 0.000 1.141 322 T CB -0.075 68.808 68.868 0.026 0.000 0.869 322 T HN 0.028 nan 8.240 nan 0.000 0.439 323 I N 1.078 121.430 120.570 -0.364 0.000 2.202 323 I HA -0.035 4.134 4.170 -0.001 0.000 0.242 323 I C 1.846 177.748 176.117 -0.360 0.000 1.091 323 I CA 0.996 62.031 61.300 -0.442 0.000 1.368 323 I CB -0.432 37.178 38.000 -0.650 0.000 1.058 323 I HN 0.073 nan 8.210 nan 0.000 0.410 324 L N 0.789 121.822 121.223 -0.316 0.000 2.042 324 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 324 L C 2.209 179.015 176.870 -0.107 0.000 1.076 324 L CA 1.774 56.490 54.840 -0.207 0.000 0.749 324 L CB -1.244 40.599 42.059 -0.361 0.000 0.893 324 L HN 0.328 nan 8.230 nan 0.000 0.432 325 N N -1.130 117.507 118.700 -0.105 0.000 2.396 325 N HA -0.023 4.717 4.740 -0.001 0.000 0.180 325 N C 0.891 176.326 175.510 -0.125 0.000 1.028 325 N CA 0.273 53.281 53.050 -0.069 0.000 0.893 325 N CB 0.038 38.529 38.487 0.007 0.000 0.967 325 N HN 0.254 nan 8.380 nan 0.000 0.440 326 S N 0.062 115.633 115.700 -0.217 0.000 2.606 326 S HA 0.059 4.528 4.470 -0.001 0.000 0.257 326 S C 1.243 175.657 174.600 -0.311 0.000 1.327 326 S CA -0.333 57.669 58.200 -0.330 0.000 0.984 326 S CB 0.782 63.612 63.200 -0.618 0.000 0.941 326 S HN 0.398 nan 8.310 nan 0.000 0.576 327 S N -0.041 115.490 115.700 -0.281 0.000 2.574 327 S HA 0.468 4.937 4.470 -0.001 0.000 0.242 327 S C -0.240 174.393 174.600 0.055 0.000 0.982 327 S CA -0.682 57.487 58.200 -0.051 0.000 0.977 327 S CB -0.780 62.510 63.200 0.151 0.000 0.814 327 S HN 0.629 nan 8.310 nan 0.000 0.464 328 F N -1.112 118.765 119.950 -0.123 0.000 2.769 328 F HA 0.770 5.296 4.527 -0.001 0.000 0.313 328 F C -1.379 174.233 175.800 -0.315 0.000 1.146 328 F CA -1.081 56.817 58.000 -0.170 0.000 0.934 328 F CB 0.185 39.162 39.000 -0.038 0.000 1.283 328 F HN 0.130 nan 8.300 nan 0.000 0.443 329 D N 0.312 120.494 120.400 -0.364 0.000 3.650 329 D HA 0.218 4.857 4.640 -0.001 0.000 0.341 329 D C 0.166 175.595 176.300 -1.452 0.000 1.479 329 D CA -0.223 53.133 54.000 -1.074 0.000 0.963 329 D CB -0.160 39.667 40.800 -1.623 0.000 1.449 329 D HN 0.670 nan 8.370 nan 0.000 0.601 330 W N -0.319 120.092 121.300 -1.482 0.000 2.525 330 W HA 0.276 4.935 4.660 -0.001 0.000 0.259 330 W C 0.701 176.894 176.519 -0.543 0.000 1.253 330 W CA 0.405 56.962 57.345 -1.313 0.000 1.262 330 W CB -0.748 28.276 29.460 -0.726 0.000 1.122 330 W HN 0.050 nan 8.180 nan 0.000 0.607 331 N N 0.782 119.119 118.700 -0.606 0.000 2.270 331 N HA 0.267 5.006 4.740 -0.001 0.000 0.198 331 N C 0.922 176.313 175.510 -0.199 0.000 1.117 331 N CA 1.274 54.163 53.050 -0.269 0.000 0.845 331 N CB 0.275 38.608 38.487 -0.257 0.000 0.980 331 N HN 0.315 nan 8.380 nan 0.000 0.486 332 G N 1.614 110.284 108.800 -0.216 0.000 2.685 332 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.387 332 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.387 332 G C -0.670 174.210 174.900 -0.035 0.000 1.324 332 G CA -0.654 44.403 45.100 -0.071 0.000 0.878 332 G HN 0.397 nan 8.290 nan 0.000 0.527 333 K N -0.185 120.252 120.400 0.063 0.000 2.436 333 K HA 0.570 4.889 4.320 -0.001 0.000 0.275 333 K C 0.609 177.237 176.600 0.047 0.000 0.999 333 K CA 0.513 56.886 56.287 0.144 0.000 0.980 333 K CB 0.629 33.264 32.500 0.225 0.000 0.919 333 K HN 1.140 nan 8.250 nan 0.000 0.484 334 R N 0.015 120.433 120.500 -0.137 0.000 2.741 334 R HA 0.560 4.899 4.340 -0.001 0.000 0.274 334 R C -1.539 174.188 176.300 -0.955 0.000 1.029 334 R CA -1.033 54.681 56.100 -0.642 0.000 0.880 334 R CB 0.760 30.806 30.300 -0.424 0.000 1.264 334 R HN 0.620 nan 8.270 nan 0.000 0.465 335 A N 1.160 123.293 122.820 -1.145 0.000 2.386 335 A HA 0.553 4.872 4.320 -0.001 0.000 0.248 335 A C -2.197 175.090 177.584 -0.495 0.000 1.082 335 A CA -1.311 50.402 52.037 -0.541 0.000 0.789 335 A CB -0.199 18.745 19.000 -0.094 0.000 1.025 335 A HN 0.533 nan 8.150 nan 0.000 0.490 336 P HA 0.289 nan 4.420 nan 0.000 0.274 336 P C -1.216 175.727 177.300 -0.596 0.000 1.256 336 P CA 0.179 63.037 63.100 -0.405 0.000 0.795 336 P CB 0.239 31.784 31.700 -0.259 0.000 1.038 337 Y N 0.333 120.487 120.300 -0.244 0.000 2.464 337 Y HA 0.244 4.793 4.550 -0.002 0.000 0.326 337 Y C 0.213 176.043 175.900 -0.116 0.000 0.969 337 Y CA -0.825 57.166 58.100 -0.182 0.000 1.270 337 Y CB 0.250 38.612 38.460 -0.164 0.000 1.103 337 Y HN 0.121 nan 8.280 nan 0.000 0.491 338 I N 4.752 125.290 120.570 -0.053 0.000 2.849 338 I HA -0.180 3.989 4.170 -0.001 0.000 0.288 338 I C -0.221 175.999 176.117 0.173 0.000 1.156 338 I CA 0.711 62.014 61.300 0.004 0.000 1.394 338 I CB -1.538 36.427 38.000 -0.059 0.000 1.462 338 I HN 0.439 nan 8.210 nan 0.000 0.587 339 F N 4.996 124.948 119.950 0.004 0.000 2.467 339 F HA 0.638 5.164 4.527 -0.001 0.000 0.336 339 F C 0.271 176.111 175.800 0.066 0.000 1.123 339 F CA -0.712 57.292 58.000 0.007 0.000 0.964 339 F CB 1.446 40.419 39.000 -0.044 0.000 1.136 339 F HN 0.495 nan 8.300 nan 0.000 0.447 340 A N 4.242 126.949 122.820 -0.189 0.000 2.274 340 A HA 0.531 4.851 4.320 -0.001 0.000 0.309 340 A C -0.082 177.368 177.584 -0.224 0.000 1.226 340 A CA -0.417 51.638 52.037 0.030 0.000 0.853 340 A CB 0.354 19.469 19.000 0.192 0.000 1.146 340 A HN 0.707 nan 8.150 nan 0.000 0.518 341 T N 1.921 116.156 114.554 -0.531 0.000 2.918 341 T HA 0.273 4.622 4.350 -0.001 0.000 0.302 341 T C 0.480 175.005 174.700 -0.292 0.000 1.045 341 T CA 0.542 62.253 62.100 -0.649 0.000 1.114 341 T CB 0.221 68.276 68.868 -1.356 0.000 0.965 341 T HN 0.813 nan 8.240 nan 0.000 0.540 342 E N 1.158 121.275 120.200 -0.140 0.000 2.660 342 E HA -0.288 4.061 4.350 -0.001 0.000 0.260 342 E C 0.351 176.950 176.600 -0.002 0.000 1.122 342 E CA 0.406 56.789 56.400 -0.029 0.000 0.755 342 E CB -1.306 28.437 29.700 0.072 0.000 1.345 342 E HN 0.737 nan 8.360 nan 0.000 0.421 343 N N 0.546 119.216 118.700 -0.049 0.000 2.696 343 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 343 N C -0.894 174.669 175.510 0.089 0.000 1.090 343 N CA 1.349 54.395 53.050 -0.008 0.000 0.716 343 N CB -0.519 37.939 38.487 -0.048 0.000 1.020 343 N HN 0.419 nan 8.380 nan 0.000 0.548 344 D N 0.248 120.746 120.400 0.164 0.000 2.498 344 D HA 0.079 4.718 4.640 -0.001 0.000 0.229 344 D C 1.401 177.779 176.300 0.129 0.000 1.188 344 D CA 0.109 54.224 54.000 0.192 0.000 1.028 344 D CB -0.557 40.484 40.800 0.402 0.000 1.087 344 D HN 0.609 nan 8.370 nan 0.000 0.510 345 N N 2.721 121.444 118.700 0.040 0.000 2.137 345 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 345 N C 1.753 177.201 175.510 -0.103 0.000 1.017 345 N CA 1.114 54.084 53.050 -0.135 0.000 0.859 345 N CB -0.304 37.873 38.487 -0.516 0.000 1.002 345 N HN 0.380 nan 8.380 nan 0.000 0.428 346 L N -0.648 120.506 121.223 -0.116 0.000 2.056 346 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 346 L C 2.064 178.827 176.870 -0.178 0.000 1.078 346 L CA 1.269 55.983 54.840 -0.209 0.000 0.749 346 L CB -0.591 41.320 42.059 -0.247 0.000 0.901 346 L HN 0.302 nan 8.230 nan 0.000 0.433 347 N N 0.168 118.805 118.700 -0.105 0.000 2.396 347 N HA -0.100 4.639 4.740 -0.001 0.000 0.180 347 N C 1.763 177.201 175.510 -0.119 0.000 1.028 347 N CA 1.046 53.990 53.050 -0.177 0.000 0.893 347 N CB -0.014 38.267 38.487 -0.344 0.000 0.967 347 N HN 0.233 nan 8.380 nan 0.000 0.440 348 G N 0.353 109.157 108.800 0.007 0.000 2.408 348 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 348 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 348 G C 1.307 176.211 174.900 0.007 0.000 1.150 348 G CA 0.409 45.564 45.100 0.091 0.000 0.776 348 G HN 0.213 nan 8.290 nan 0.000 0.542 349 I N 1.659 122.167 120.570 -0.103 0.000 2.353 349 I HA -0.070 4.100 4.170 -0.001 0.000 0.248 349 I C 2.878 178.661 176.117 -0.556 0.000 1.119 349 I CA 0.934 62.049 61.300 -0.308 0.000 1.417 349 I CB -1.105 36.671 38.000 -0.374 0.000 1.078 349 I HN 0.099 nan 8.210 nan 0.000 0.421 350 S N 1.039 116.504 115.700 -0.391 0.000 2.365 350 S HA -0.215 4.254 4.470 -0.001 0.000 0.225 350 S C 2.054 176.602 174.600 -0.086 0.000 1.039 350 S CA 1.566 59.613 58.200 -0.256 0.000 1.033 350 S CB -0.344 62.770 63.200 -0.143 0.000 0.887 350 S HN 0.382 nan 8.310 nan 0.000 0.447 351 M N 0.364 119.929 119.600 -0.058 0.000 2.117 351 M HA -0.077 4.402 4.480 -0.001 0.000 0.262 351 M C 2.220 178.592 176.300 0.121 0.000 1.065 351 M CA 1.118 56.443 55.300 0.042 0.000 1.114 351 M CB -0.465 32.162 32.600 0.045 0.000 1.361 351 M HN 0.233 nan 8.290 nan 0.000 0.408 352 L N 0.068 121.337 121.223 0.078 0.000 2.046 352 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 352 L C 2.041 179.113 176.870 0.336 0.000 1.077 352 L CA 1.885 56.835 54.840 0.182 0.000 0.747 352 L CB -0.697 41.432 42.059 0.115 0.000 0.896 352 L HN 0.228 nan 8.230 nan 0.000 0.432 353 F N -0.676 119.344 119.950 0.116 0.000 2.069 353 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 353 F C 2.358 178.208 175.800 0.083 0.000 1.113 353 F CA 0.668 58.718 58.000 0.083 0.000 1.214 353 F CB -0.885 38.150 39.000 0.058 0.000 0.978 353 F HN 0.294 nan 8.300 nan 0.000 0.474 354 G N -1.265 107.721 108.800 0.309 0.000 2.408 354 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 354 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 354 G C 1.324 176.340 174.900 0.195 0.000 1.150 354 G CA 0.612 45.834 45.100 0.203 0.000 0.776 354 G HN 0.433 nan 8.290 nan 0.000 0.542 355 Y N 1.047 121.426 120.300 0.132 0.000 2.145 355 Y HA -0.019 4.530 4.550 -0.002 0.000 0.286 355 Y C 2.519 178.500 175.900 0.135 0.000 1.145 355 Y CA 1.327 59.500 58.100 0.122 0.000 1.148 355 Y CB -0.126 38.394 38.460 0.101 0.000 0.981 355 Y HN 0.077 nan 8.280 nan 0.000 0.507 356 L N -0.052 121.220 121.223 0.081 0.000 2.275 356 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 356 L C 1.987 178.838 176.870 -0.031 0.000 1.119 356 L CA 0.814 55.653 54.840 -0.002 0.000 0.790 356 L CB -0.380 41.756 42.059 0.129 0.000 0.919 356 L HN 0.368 nan 8.230 nan 0.000 0.443 357 L N -0.932 120.289 121.223 -0.002 0.000 2.446 357 L HA -0.016 4.324 4.340 -0.001 0.000 0.219 357 L C 2.116 178.977 176.870 -0.014 0.000 1.116 357 L CA 1.154 55.986 54.840 -0.013 0.000 0.844 357 L CB -0.173 41.887 42.059 0.002 0.000 0.970 357 L HN 0.393 nan 8.230 nan 0.000 0.457 358 T N -6.878 107.657 114.554 -0.031 0.000 2.969 358 T HA 0.131 4.480 4.350 -0.001 0.000 0.258 358 T C 0.760 175.429 174.700 -0.051 0.000 0.962 358 T CA -0.133 61.963 62.100 -0.008 0.000 0.903 358 T CB 0.240 69.138 68.868 0.050 0.000 1.177 358 T HN 0.096 nan 8.240 nan 0.000 0.511 359 N N 2.123 120.685 118.700 -0.230 0.000 2.776 359 N HA -0.123 4.616 4.740 -0.001 0.000 0.250 359 N C -0.206 175.281 175.510 -0.039 0.000 1.112 359 N CA 1.657 54.542 53.050 -0.275 0.000 0.733 359 N CB -1.932 36.598 38.487 0.072 0.000 1.097 359 N HN 0.971 nan 8.380 nan 0.000 0.558 360 T N -3.533 111.056 114.554 0.059 0.000 2.893 360 T HA 0.802 5.151 4.350 -0.001 0.000 0.291 360 T C 0.306 175.196 174.700 0.316 0.000 1.028 360 T CA -0.270 61.938 62.100 0.180 0.000 0.995 360 T CB 2.488 71.420 68.868 0.107 0.000 1.051 360 T HN 0.383 nan 8.240 nan 0.000 0.470 361 A N 2.930 125.890 122.820 0.234 0.000 2.586 361 A HA 0.409 4.728 4.320 -0.001 0.000 0.231 361 A C 0.349 178.032 177.584 0.164 0.000 1.055 361 A CA -0.023 52.114 52.037 0.166 0.000 0.756 361 A CB -0.106 18.939 19.000 0.074 0.000 0.988 361 A HN 0.798 nan 8.150 nan 0.000 0.509 362 Q N 0.911 120.796 119.800 0.141 0.000 2.342 362 Q HA 0.458 4.797 4.340 -0.001 0.000 0.267 362 Q C -0.891 175.177 176.000 0.115 0.000 1.038 362 Q CA -0.724 55.158 55.803 0.132 0.000 0.832 362 Q CB 1.995 30.815 28.738 0.138 0.000 1.323 362 Q HN 0.613 nan 8.270 nan 0.000 0.448 363 I N 2.411 123.045 120.570 0.107 0.000 2.304 363 I HA 0.228 4.397 4.170 -0.001 0.000 0.291 363 I C 0.073 176.255 176.117 0.108 0.000 1.018 363 I CA -0.703 60.672 61.300 0.126 0.000 1.260 363 I CB -0.284 37.796 38.000 0.134 0.000 1.390 363 I HN 0.492 nan 8.210 nan 0.000 0.475 364 F N 6.021 125.958 119.950 -0.022 0.000 2.429 364 F HA 0.578 5.105 4.527 -0.001 0.000 0.348 364 F C 0.276 176.003 175.800 -0.121 0.000 1.109 364 F CA -0.285 57.662 58.000 -0.088 0.000 1.232 364 F CB 0.861 39.788 39.000 -0.121 0.000 1.157 364 F HN 0.601 nan 8.300 nan 0.000 0.564 365 A N 4.223 127.070 122.820 0.045 0.000 2.605 365 A HA 0.455 4.774 4.320 -0.001 0.000 0.294 365 A C -1.750 175.857 177.584 0.038 0.000 1.062 365 A CA -0.934 51.138 52.037 0.058 0.000 0.682 365 A CB 0.888 19.883 19.000 -0.010 0.000 1.278 365 A HN 0.578 nan 8.150 nan 0.000 0.410 366 D N 0.299 120.759 120.400 0.099 0.000 2.210 366 D HA 0.462 5.102 4.640 -0.001 0.000 0.249 366 D C -0.244 176.088 176.300 0.054 0.000 1.062 366 D CA 0.195 54.305 54.000 0.183 0.000 0.891 366 D CB 1.652 42.554 40.800 0.170 0.000 1.186 366 D HN 0.206 nan 8.370 nan 0.000 0.432 367 V N 4.187 124.128 119.914 0.045 0.000 2.267 367 V HA 0.139 4.259 4.120 -0.001 0.000 0.254 367 V C 1.350 177.476 176.094 0.052 0.000 1.144 367 V CA -0.181 62.108 62.300 -0.018 0.000 0.992 367 V CB 0.598 32.360 31.823 -0.102 0.000 1.199 367 V HN 0.445 nan 8.190 nan 0.000 0.493 368 R N 3.303 123.837 120.500 0.056 0.000 2.055 368 R HA 0.080 4.420 4.340 -0.001 0.000 0.226 368 R C 0.586 176.963 176.300 0.128 0.000 1.135 368 R CA 1.287 57.432 56.100 0.074 0.000 0.959 368 R CB 0.208 30.497 30.300 -0.018 0.000 0.854 368 R HN 0.607 nan 8.270 nan 0.000 0.431 369 T N -0.535 114.149 114.554 0.217 0.000 2.956 369 T HA 0.217 4.566 4.350 -0.001 0.000 0.312 369 T C -1.966 172.894 174.700 0.267 0.000 1.151 369 T CA -0.495 61.720 62.100 0.192 0.000 1.024 369 T CB 1.360 70.338 68.868 0.183 0.000 1.140 369 T HN 0.126 nan 8.240 nan 0.000 0.473 370 Y N 1.567 121.889 120.300 0.037 0.000 2.353 370 Y HA 0.582 5.131 4.550 -0.001 0.000 0.340 370 Y C -1.546 174.349 175.900 -0.009 0.000 0.972 370 Y CA -1.932 56.235 58.100 0.112 0.000 1.157 370 Y CB 0.577 39.116 38.460 0.130 0.000 1.157 370 Y HN 0.686 nan 8.280 nan 0.000 0.495 371 W N 6.326 127.348 121.300 -0.464 0.000 2.283 371 W HA 0.444 5.103 4.660 -0.001 0.000 0.317 371 W C 0.063 176.137 176.519 -0.741 0.000 1.042 371 W CA -0.564 56.502 57.345 -0.465 0.000 1.348 371 W CB 1.108 30.477 29.460 -0.152 0.000 1.216 371 W HN 0.693 nan 8.180 nan 0.000 0.404 372 S N 3.152 118.501 115.700 -0.585 0.000 2.592 372 S HA 0.291 4.760 4.470 -0.001 0.000 0.271 372 S C -1.754 172.836 174.600 -0.016 0.000 1.326 372 S CA -1.054 56.983 58.200 -0.272 0.000 1.024 372 S CB 1.600 64.758 63.200 -0.069 0.000 0.921 372 S HN 0.248 nan 8.310 nan 0.000 0.527 373 P HA -0.147 nan 4.420 nan 0.000 0.216 373 P C 1.546 178.854 177.300 0.014 0.000 1.150 373 P CA 1.026 64.132 63.100 0.011 0.000 0.843 373 P CB 0.068 31.773 31.700 0.009 0.000 0.787 374 E N -0.136 120.079 120.200 0.026 0.000 2.072 374 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 374 E C 1.873 178.506 176.600 0.055 0.000 0.985 374 E CA 1.501 57.917 56.400 0.027 0.000 0.801 374 E CB -0.458 29.255 29.700 0.022 0.000 0.750 374 E HN 0.076 nan 8.360 nan 0.000 0.452 375 A N 0.653 123.522 122.820 0.082 0.000 1.930 375 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 375 A C 2.492 180.268 177.584 0.319 0.000 1.175 375 A CA 1.312 53.451 52.037 0.171 0.000 0.627 375 A CB -0.542 18.512 19.000 0.089 0.000 0.815 375 A HN 0.190 nan 8.150 nan 0.000 0.443 376 V N 0.098 120.174 119.914 0.270 0.000 2.515 376 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 376 V C 2.524 178.645 176.094 0.045 0.000 1.058 376 V CA 2.328 64.682 62.300 0.090 0.000 1.064 376 V CB -0.558 31.252 31.823 -0.022 0.000 0.675 376 V HN 0.578 nan 8.190 nan 0.000 0.461 377 K N 0.872 121.297 120.400 0.042 0.000 2.031 377 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 377 K C 2.303 178.925 176.600 0.036 0.000 1.049 377 K CA 1.429 57.725 56.287 0.016 0.000 0.939 377 K CB -0.389 32.105 32.500 -0.009 0.000 0.717 377 K HN 0.307 nan 8.250 nan 0.000 0.438 378 R N -0.269 120.265 120.500 0.057 0.000 2.081 378 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 378 R C 1.747 178.088 176.300 0.068 0.000 1.131 378 R CA 1.612 57.747 56.100 0.058 0.000 0.960 378 R CB -0.089 30.249 30.300 0.064 0.000 0.856 378 R HN 0.095 nan 8.270 nan 0.000 0.436 379 V N -0.325 119.650 119.914 0.101 0.000 2.446 379 V HA -0.104 4.015 4.120 -0.001 0.000 0.244 379 V C 2.120 178.230 176.094 0.026 0.000 1.039 379 V CA 1.985 64.339 62.300 0.090 0.000 1.045 379 V CB 0.345 32.277 31.823 0.183 0.000 0.681 379 V HN 0.659 nan 8.190 nan 0.000 0.459 380 T N -3.936 110.620 114.554 0.003 0.000 2.971 380 T HA 0.355 4.704 4.350 -0.001 0.000 0.252 380 T C 1.587 176.301 174.700 0.023 0.000 1.022 380 T CA 1.060 63.150 62.100 -0.017 0.000 0.980 380 T CB 0.985 69.814 68.868 -0.065 0.000 1.044 380 T HN 0.862 nan 8.240 nan 0.000 0.501 381 G N 0.849 109.671 108.800 0.037 0.000 2.205 381 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.261 381 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.261 381 G C -0.099 174.843 174.900 0.070 0.000 0.980 381 G CA 0.279 45.403 45.100 0.039 0.000 0.632 381 G HN 0.851 nan 8.290 nan 0.000 0.533 382 Y N 1.927 122.187 120.300 -0.067 0.000 2.310 382 Y HA 0.593 5.142 4.550 -0.001 0.000 0.326 382 Y C 0.301 176.159 175.900 -0.071 0.000 1.151 382 Y CA 0.062 58.117 58.100 -0.075 0.000 1.195 382 Y CB 1.451 39.847 38.460 -0.106 0.000 1.210 382 Y HN 0.057 nan 8.280 nan 0.000 0.483 383 T N 7.661 121.760 114.554 -0.758 0.000 2.743 383 T HA 0.332 4.682 4.350 -0.001 0.000 0.292 383 T C -0.187 173.910 174.700 -1.006 0.000 0.972 383 T CA -0.593 61.124 62.100 -0.637 0.000 0.967 383 T CB 0.122 68.771 68.868 -0.364 0.000 0.926 383 T HN 0.546 nan 8.240 nan 0.000 0.459 384 L N 4.003 124.881 121.223 -0.575 0.000 2.514 384 L HA 0.179 4.518 4.340 -0.001 0.000 0.280 384 L C 0.870 177.585 176.870 -0.258 0.000 1.223 384 L CA 0.398 55.028 54.840 -0.351 0.000 0.864 384 L CB 0.102 42.084 42.059 -0.128 0.000 1.118 384 L HN 0.672 nan 8.230 nan 0.000 0.494 385 E N 0.905 121.025 120.200 -0.134 0.000 2.423 385 E HA 0.645 4.994 4.350 -0.001 0.000 0.269 385 E C 0.388 176.974 176.600 -0.024 0.000 0.948 385 E CA -0.494 55.862 56.400 -0.073 0.000 0.802 385 E CB 1.302 30.977 29.700 -0.041 0.000 1.339 385 E HN 0.652 nan 8.360 nan 0.000 0.445 386 G N 0.955 109.742 108.800 -0.023 0.000 2.634 386 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.309 386 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.309 386 G C 0.711 175.598 174.900 -0.022 0.000 1.265 386 G CA 0.629 45.716 45.100 -0.021 0.000 0.998 386 G HN 0.542 nan 8.290 nan 0.000 0.551 387 R N 0.755 121.239 120.500 -0.026 0.000 2.189 387 R HA 0.115 4.455 4.340 -0.001 0.000 0.223 387 R C 2.770 179.074 176.300 0.007 0.000 1.092 387 R CA 1.434 57.521 56.100 -0.022 0.000 0.989 387 R CB -0.393 29.881 30.300 -0.043 0.000 0.876 387 R HN 0.636 nan 8.270 nan 0.000 0.457 388 A N 0.498 123.325 122.820 0.010 0.000 2.275 388 A HA 0.230 4.549 4.320 -0.001 0.000 0.212 388 A C 2.058 179.647 177.584 0.007 0.000 1.201 388 A CA 0.624 52.673 52.037 0.019 0.000 0.843 388 A CB 0.024 19.031 19.000 0.011 0.000 0.873 388 A HN 0.263 nan 8.150 nan 0.000 0.492 389 A N 0.679 123.495 122.820 -0.007 0.000 2.139 389 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 389 A C 1.417 179.006 177.584 0.009 0.000 1.159 389 A CA 1.530 53.555 52.037 -0.021 0.000 0.662 389 A CB -0.350 18.635 19.000 -0.025 0.000 0.796 389 A HN 0.521 nan 8.150 nan 0.000 0.463 390 N N -0.578 118.149 118.700 0.044 0.000 2.214 390 N HA 0.337 5.077 4.740 -0.001 0.000 0.214 390 N C 0.535 176.138 175.510 0.154 0.000 1.132 390 N CA 0.977 54.079 53.050 0.086 0.000 0.856 390 N CB 0.793 39.333 38.487 0.088 0.000 1.020 390 N HN 0.608 nan 8.380 nan 0.000 0.509 391 G N 1.288 110.167 108.800 0.131 0.000 2.515 391 G HA2 0.003 3.962 3.960 -0.001 0.000 0.686 391 G HA3 0.003 3.962 3.960 -0.001 0.000 0.686 391 G C -1.049 173.974 174.900 0.205 0.000 1.274 391 G CA -0.707 44.504 45.100 0.184 0.000 0.874 391 G HN 0.190 nan 8.290 nan 0.000 0.631 392 I N -2.275 118.433 120.570 0.230 0.000 3.074 392 I HA 0.868 5.037 4.170 -0.001 0.000 0.310 392 I C -0.502 175.895 176.117 0.466 0.000 1.153 392 I CA -1.718 59.761 61.300 0.298 0.000 0.993 392 I CB 2.434 40.575 38.000 0.236 0.000 1.237 392 I HN 0.550 nan 8.210 nan 0.000 0.443 393 I N 2.312 123.193 120.570 0.518 0.000 2.406 393 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 393 I C -0.512 175.989 176.117 0.640 0.000 0.999 393 I CA -0.438 61.201 61.300 0.566 0.000 1.124 393 I CB 1.562 39.863 38.000 0.502 0.000 1.289 393 I HN 0.655 nan 8.210 nan 0.000 0.441 394 H N 7.283 126.646 119.070 0.488 0.000 2.761 394 H HA 0.428 4.983 4.556 -0.001 0.000 0.284 394 H C -1.064 174.324 175.328 0.099 0.000 1.105 394 H CA -0.720 55.485 56.048 0.262 0.000 1.352 394 H CB 0.692 30.667 29.762 0.355 0.000 1.423 394 H HN 0.429 nan 8.280 nan 0.000 0.464 395 L N 7.851 129.181 121.223 0.178 0.000 2.272 395 L HA 0.393 4.732 4.340 -0.001 0.000 0.289 395 L C -0.380 176.450 176.870 -0.066 0.000 1.032 395 L CA -0.537 54.311 54.840 0.013 0.000 0.810 395 L CB 1.425 43.480 42.059 -0.006 0.000 1.205 395 L HN 0.661 nan 8.230 nan 0.000 0.422 396 I N 3.166 123.666 120.570 -0.116 0.000 2.654 396 I HA 0.237 4.406 4.170 -0.001 0.000 0.282 396 I C -0.851 175.251 176.117 -0.025 0.000 1.258 396 I CA -0.366 60.873 61.300 -0.102 0.000 1.088 396 I CB 1.285 39.140 38.000 -0.241 0.000 1.316 396 I HN 0.556 nan 8.210 nan 0.000 0.448 397 N N 3.696 122.364 118.700 -0.054 0.000 2.371 397 N HA 0.090 4.829 4.740 -0.001 0.000 0.243 397 N C 0.801 176.084 175.510 -0.379 0.000 1.287 397 N CA 0.682 53.658 53.050 -0.122 0.000 0.911 397 N CB 1.161 39.584 38.487 -0.107 0.000 1.142 397 N HN 0.584 nan 8.380 nan 0.000 0.451 398 S N 0.224 115.547 115.700 -0.629 0.000 3.048 398 S HA 0.277 4.746 4.470 -0.001 0.000 0.254 398 S C 1.095 174.747 174.600 -1.580 0.000 1.084 398 S CA 0.174 57.477 58.200 -1.496 0.000 1.195 398 S CB -0.932 61.720 63.200 -0.913 0.000 0.870 398 S HN 0.876 nan 8.310 nan 0.000 0.483 399 G N -0.658 107.502 108.800 -1.067 0.000 2.624 399 G HA2 0.166 4.126 3.960 -0.001 0.000 0.190 399 G HA3 0.166 4.126 3.960 -0.001 0.000 0.190 399 G C 0.018 174.732 174.900 -0.311 0.000 1.008 399 G CA -0.273 44.440 45.100 -0.645 0.000 0.731 399 G HN 1.228 nan 8.290 nan 0.000 0.478 400 A N -0.069 122.568 122.820 -0.307 0.000 2.342 400 A HA 1.097 5.416 4.320 -0.001 0.000 0.323 400 A C -0.058 177.453 177.584 -0.123 0.000 1.125 400 A CA 0.399 52.328 52.037 -0.179 0.000 0.785 400 A CB 1.676 20.561 19.000 -0.192 0.000 1.221 400 A HN 2.172 nan 8.150 nan 0.000 0.463 401 A N 0.921 123.732 122.820 -0.015 0.000 2.565 401 A HA 0.727 5.046 4.320 -0.001 0.000 0.298 401 A C -0.110 177.595 177.584 0.203 0.000 1.062 401 A CA 0.001 52.100 52.037 0.103 0.000 0.723 401 A CB 0.297 19.360 19.000 0.106 0.000 1.282 401 A HN 2.546 nan 8.150 nan 0.000 0.400 402 A N 1.597 124.508 122.820 0.151 0.000 2.567 402 A HA 0.395 4.714 4.320 -0.001 0.000 0.240 402 A C 1.115 178.754 177.584 0.093 0.000 1.053 402 A CA 0.233 52.313 52.037 0.071 0.000 0.755 402 A CB -0.382 18.638 19.000 0.034 0.000 0.978 402 A HN 1.263 nan 8.150 nan 0.000 0.507 403 L N 1.471 122.699 121.223 0.008 0.000 2.349 403 L HA -0.206 4.133 4.340 -0.001 0.000 0.220 403 L C 1.328 178.147 176.870 -0.086 0.000 1.130 403 L CA 1.451 56.290 54.840 -0.002 0.000 0.791 403 L CB -0.574 41.529 42.059 0.074 0.000 0.918 403 L HN 0.749 nan 8.230 nan 0.000 0.444 404 D N 0.167 120.539 120.400 -0.046 0.000 2.264 404 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 404 D C 2.155 178.382 176.300 -0.123 0.000 0.966 404 D CA 1.114 55.098 54.000 -0.027 0.000 0.864 404 D CB -0.201 40.607 40.800 0.014 0.000 0.933 404 D HN 0.311 nan 8.370 nan 0.000 0.499 405 G N 0.380 109.070 108.800 -0.183 0.000 2.559 405 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 405 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 405 G C 1.683 176.217 174.900 -0.609 0.000 1.126 405 G CA 1.347 46.321 45.100 -0.209 0.000 0.778 405 G HN 0.405 nan 8.290 nan 0.000 0.543 406 T N -2.257 111.748 114.554 -0.916 0.000 2.881 406 T HA 0.207 4.556 4.350 -0.001 0.000 0.270 406 T C 2.121 176.656 174.700 -0.276 0.000 1.068 406 T CA 1.173 62.818 62.100 -0.759 0.000 1.131 406 T CB -0.357 68.211 68.868 -0.499 0.000 0.871 406 T HN 1.312 nan 8.240 nan 0.000 0.479 407 G N 1.138 109.826 108.800 -0.188 0.000 2.143 407 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.248 407 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.248 407 G C 0.683 175.539 174.900 -0.074 0.000 0.991 407 G CA 0.371 45.422 45.100 -0.082 0.000 0.689 407 G HN 0.514 nan 8.290 nan 0.000 0.522 408 E N 0.087 120.232 120.200 -0.091 0.000 2.285 408 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 408 E C 1.430 177.989 176.600 -0.070 0.000 0.997 408 E CA 0.424 56.784 56.400 -0.067 0.000 0.845 408 E CB 0.042 29.705 29.700 -0.061 0.000 0.782 408 E HN 0.807 nan 8.360 nan 0.000 0.491 409 Q N 0.935 120.685 119.800 -0.083 0.000 2.300 409 Q HA 0.091 4.430 4.340 -0.001 0.000 0.280 409 Q C -0.468 175.465 176.000 -0.111 0.000 1.033 409 Q CA 0.612 56.355 55.803 -0.099 0.000 0.903 409 Q CB 0.661 29.330 28.738 -0.115 0.000 1.195 409 Q HN -0.120 nan 8.270 nan 0.000 0.386 410 T N 3.087 117.582 114.554 -0.099 0.000 2.876 410 T HA 0.518 4.868 4.350 -0.001 0.000 0.289 410 T C -0.830 173.816 174.700 -0.090 0.000 1.014 410 T CA -0.862 61.186 62.100 -0.087 0.000 0.986 410 T CB 1.481 70.314 68.868 -0.059 0.000 1.021 410 T HN 0.383 nan 8.240 nan 0.000 0.458 411 K N 2.018 122.368 120.400 -0.082 0.000 2.565 411 K HA 0.320 4.640 4.320 -0.001 0.000 0.249 411 K C -1.008 175.568 176.600 -0.039 0.000 0.958 411 K CA -0.527 55.719 56.287 -0.070 0.000 0.806 411 K CB 0.898 33.344 32.500 -0.090 0.000 1.194 411 K HN 0.593 nan 8.250 nan 0.000 0.434 412 D N 3.298 123.680 120.400 -0.031 0.000 2.837 412 D HA -0.189 4.450 4.640 -0.001 0.000 0.230 412 D C 0.655 176.948 176.300 -0.011 0.000 1.152 412 D CA 1.849 55.839 54.000 -0.016 0.000 0.736 412 D CB -1.200 39.595 40.800 -0.007 0.000 1.084 412 D HN 1.123 nan 8.370 nan 0.000 0.429 413 G N -0.692 108.097 108.800 -0.017 0.000 2.168 413 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.263 413 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.263 413 G C 0.256 175.153 174.900 -0.004 0.000 0.977 413 G CA 1.015 46.108 45.100 -0.012 0.000 0.659 413 G HN 0.516 nan 8.290 nan 0.000 0.533 414 K N 1.118 121.517 120.400 -0.003 0.000 2.203 414 K HA 0.544 4.863 4.320 -0.001 0.000 0.251 414 K C -2.542 174.056 176.600 -0.004 0.000 0.944 414 K CA -2.140 54.156 56.287 0.015 0.000 0.829 414 K CB 2.471 34.996 32.500 0.041 0.000 1.125 414 K HN 0.020 nan 8.250 nan 0.000 0.430 415 P HA 0.030 nan 4.420 nan 0.000 0.276 415 P C -0.641 176.634 177.300 -0.042 0.000 1.235 415 P CA -0.187 62.908 63.100 -0.007 0.000 0.772 415 P CB 0.902 32.624 31.700 0.036 0.000 0.871 416 V N 1.450 121.247 119.914 -0.195 0.000 3.130 416 V HA 0.627 4.746 4.120 -0.001 0.000 0.308 416 V C -1.033 174.753 176.094 -0.514 0.000 1.413 416 V CA -1.131 60.822 62.300 -0.579 0.000 1.053 416 V CB 2.053 33.416 31.823 -0.767 0.000 1.075 416 V HN 0.305 nan 8.190 nan 0.000 0.465 417 I N 1.300 121.394 120.570 -0.792 0.000 2.468 417 I HA 0.528 4.697 4.170 -0.001 0.000 0.285 417 I C -0.439 175.468 176.117 -0.350 0.000 1.039 417 I CA -0.527 60.571 61.300 -0.337 0.000 1.074 417 I CB 2.004 39.956 38.000 -0.080 0.000 1.228 417 I HN 0.754 nan 8.210 nan 0.000 0.436 418 K N 6.143 126.399 120.400 -0.240 0.000 2.185 418 K HA 0.634 4.953 4.320 -0.001 0.000 0.240 418 K C -2.711 173.757 176.600 -0.220 0.000 0.983 418 K CA -1.890 54.253 56.287 -0.240 0.000 0.873 418 K CB 0.756 33.106 32.500 -0.250 0.000 1.118 418 K HN 0.148 nan 8.250 nan 0.000 0.441 419 P HA -0.039 nan 4.420 nan 0.000 0.271 419 P C -0.058 176.915 177.300 -0.545 0.000 1.218 419 P CA -0.185 62.595 63.100 -0.533 0.000 0.780 419 P CB 0.172 31.153 31.700 -1.199 0.000 0.901 420 Y N 2.639 122.783 120.300 -0.261 0.000 2.181 420 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 420 Y C 1.700 177.533 175.900 -0.111 0.000 1.179 420 Y CA 1.322 59.360 58.100 -0.103 0.000 1.179 420 Y CB -2.231 36.245 38.460 0.026 0.000 0.973 420 Y HN 0.415 nan 8.280 nan 0.000 0.519 421 Y N 0.223 119.883 120.300 -1.067 0.000 2.680 421 Y HA 0.165 4.714 4.550 -0.002 0.000 0.303 421 Y C 1.121 176.805 175.900 -0.361 0.000 1.166 421 Y CA 0.477 58.113 58.100 -0.773 0.000 1.344 421 Y CB -0.828 37.113 38.460 -0.865 0.000 1.002 421 Y HN 0.327 nan 8.280 nan 0.000 0.537 422 E N 0.539 120.488 120.200 -0.418 0.000 2.526 422 E HA 0.225 4.574 4.350 -0.001 0.000 0.208 422 E C 0.005 176.501 176.600 -0.174 0.000 0.997 422 E CA -0.230 56.019 56.400 -0.252 0.000 0.961 422 E CB 0.383 29.895 29.700 -0.314 0.000 1.030 422 E HN 0.384 nan 8.360 nan 0.000 0.483 423 L N 2.257 123.391 121.223 -0.148 0.000 2.461 423 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 423 L C 0.861 177.686 176.870 -0.075 0.000 1.197 423 L CA 0.253 55.038 54.840 -0.091 0.000 0.836 423 L CB 0.377 42.416 42.059 -0.034 0.000 1.105 423 L HN 0.062 nan 8.230 nan 0.000 0.477 424 T N -2.918 111.588 114.554 -0.080 0.000 2.940 424 T HA 0.217 4.567 4.350 -0.001 0.000 0.288 424 T C 0.630 175.282 174.700 -0.081 0.000 1.033 424 T CA -0.937 61.121 62.100 -0.070 0.000 1.033 424 T CB 1.698 70.526 68.868 -0.066 0.000 1.079 424 T HN 0.491 nan 8.240 nan 0.000 0.496 425 D N 0.372 120.732 120.400 -0.067 0.000 2.190 425 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 425 D C 1.597 177.842 176.300 -0.093 0.000 0.992 425 D CA 1.329 55.284 54.000 -0.074 0.000 0.854 425 D CB 0.119 40.891 40.800 -0.046 0.000 0.936 425 D HN 0.837 nan 8.370 nan 0.000 0.462 426 E N 0.327 120.480 120.200 -0.078 0.000 2.107 426 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 426 E C 1.363 177.906 176.600 -0.096 0.000 0.982 426 E CA 0.593 56.947 56.400 -0.076 0.000 0.809 426 E CB 0.293 29.958 29.700 -0.058 0.000 0.756 426 E HN 0.127 nan 8.360 nan 0.000 0.459 427 D N 0.746 121.083 120.400 -0.105 0.000 2.092 427 D HA -0.192 4.447 4.640 -0.001 0.000 0.193 427 D C 2.072 178.273 176.300 -0.164 0.000 0.994 427 D CA 1.101 55.034 54.000 -0.112 0.000 0.828 427 D CB -0.275 40.462 40.800 -0.104 0.000 0.963 427 D HN 0.287 nan 8.370 nan 0.000 0.450 428 I N 0.935 121.344 120.570 -0.269 0.000 2.127 428 I HA -0.262 3.908 4.170 -0.001 0.000 0.241 428 I C 2.581 178.468 176.117 -0.382 0.000 1.075 428 I CA 1.114 62.073 61.300 -0.568 0.000 1.334 428 I CB -0.261 37.322 38.000 -0.695 0.000 1.040 428 I HN -0.029 nan 8.210 nan 0.000 0.405 429 K N 1.503 121.774 120.400 -0.215 0.000 2.057 429 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 429 K C 2.069 178.624 176.600 -0.075 0.000 1.049 429 K CA 1.615 57.829 56.287 -0.121 0.000 0.931 429 K CB -0.009 32.441 32.500 -0.084 0.000 0.714 429 K HN 0.294 nan 8.250 nan 0.000 0.440 430 K N -0.067 120.289 120.400 -0.074 0.000 2.097 430 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 430 K C 2.304 178.891 176.600 -0.021 0.000 1.050 430 K CA 1.380 57.641 56.287 -0.043 0.000 0.938 430 K CB -0.119 32.353 32.500 -0.048 0.000 0.718 430 K HN 0.202 nan 8.250 nan 0.000 0.442 431 C N 0.950 120.239 119.300 -0.018 0.000 2.432 431 C HA -0.066 4.393 4.460 -0.001 0.000 0.277 431 C C 2.506 177.563 174.990 0.112 0.000 1.249 431 C CA 0.519 59.564 59.018 0.044 0.000 1.725 431 C CB -0.775 27.065 27.740 0.166 0.000 2.028 431 C HN 0.425 nan 8.230 nan 0.000 0.477 432 L N 0.437 121.746 121.223 0.143 0.000 2.046 432 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 432 L C 2.612 179.555 176.870 0.121 0.000 1.077 432 L CA 1.606 56.560 54.840 0.190 0.000 0.747 432 L CB -0.653 41.487 42.059 0.135 0.000 0.896 432 L HN 0.459 nan 8.230 nan 0.000 0.432 433 E N -0.214 120.020 120.200 0.057 0.000 2.208 433 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 433 E C 1.924 178.557 176.600 0.056 0.000 0.988 433 E CA 0.843 57.270 56.400 0.045 0.000 0.828 433 E CB -0.026 29.682 29.700 0.013 0.000 0.763 433 E HN 0.457 nan 8.360 nan 0.000 0.478 434 A N 0.924 123.775 122.820 0.051 0.000 2.251 434 A HA 0.059 4.379 4.320 -0.001 0.000 0.209 434 A C 0.685 178.325 177.584 0.094 0.000 1.187 434 A CA 0.252 52.321 52.037 0.053 0.000 0.823 434 A CB 0.163 19.173 19.000 0.016 0.000 0.846 434 A HN 0.005 nan 8.150 nan 0.000 0.486 435 T N 0.080 114.695 114.554 0.101 0.000 2.918 435 T HA 0.557 4.906 4.350 -0.001 0.000 0.286 435 T C -0.579 174.149 174.700 0.046 0.000 1.026 435 T CA -0.369 61.785 62.100 0.090 0.000 1.031 435 T CB 1.684 70.585 68.868 0.055 0.000 1.046 435 T HN 0.330 nan 8.240 nan 0.000 0.479 436 Q N 1.236 121.015 119.800 -0.035 0.000 2.274 436 Q HA 0.403 4.742 4.340 -0.001 0.000 0.268 436 Q C -1.546 174.436 176.000 -0.029 0.000 1.015 436 Q CA -0.527 55.307 55.803 0.052 0.000 0.775 436 Q CB 1.602 30.404 28.738 0.106 0.000 1.256 436 Q HN 0.551 nan 8.270 nan 0.000 0.442 437 F N 2.746 122.859 119.950 0.271 0.000 2.420 437 F HA 0.414 4.940 4.527 -0.001 0.000 0.352 437 F C 0.520 176.516 175.800 0.326 0.000 1.108 437 F CA -0.473 57.729 58.000 0.337 0.000 1.162 437 F CB 0.647 39.929 39.000 0.470 0.000 1.118 437 F HN 0.142 nan 8.300 nan 0.000 0.510 438 R N 3.065 123.805 120.500 0.400 0.000 2.664 438 R HA 0.454 4.793 4.340 -0.001 0.000 0.286 438 R C -2.871 173.567 176.300 0.229 0.000 0.967 438 R CA -2.636 53.642 56.100 0.297 0.000 0.933 438 R CB 0.936 31.349 30.300 0.189 0.000 1.146 438 R HN 0.250 nan 8.270 nan 0.000 0.468 439 P HA -0.005 nan 4.420 nan 0.000 0.265 439 P C -0.408 176.854 177.300 -0.065 0.000 1.193 439 P CA 0.269 63.283 63.100 -0.142 0.000 0.765 439 P CB 0.520 32.190 31.700 -0.051 0.000 0.823 440 A N 3.330 126.058 122.820 -0.153 0.000 2.483 440 A HA 0.154 4.473 4.320 -0.001 0.000 0.238 440 A C 0.345 178.043 177.584 0.191 0.000 1.070 440 A CA 0.198 52.262 52.037 0.046 0.000 0.770 440 A CB -0.313 18.666 19.000 -0.036 0.000 1.008 440 A HN 0.499 nan 8.150 nan 0.000 0.497 441 S N 1.553 117.483 115.700 0.383 0.000 2.503 441 S HA 0.168 4.637 4.470 -0.001 0.000 0.317 441 S C 1.691 176.493 174.600 0.337 0.000 1.162 441 S CA 0.289 58.673 58.200 0.307 0.000 1.124 441 S CB 0.045 63.441 63.200 0.327 0.000 1.207 441 S HN 1.011 nan 8.310 nan 0.000 0.538 442 T N 0.368 115.075 114.554 0.255 0.000 2.918 442 T HA -0.242 4.107 4.350 -0.001 0.000 0.271 442 T C 1.547 176.398 174.700 0.251 0.000 1.104 442 T CA 1.399 63.645 62.100 0.243 0.000 1.114 442 T CB -0.451 68.522 68.868 0.174 0.000 0.855 442 T HN 0.798 nan 8.240 nan 0.000 0.518 443 E N -0.587 119.771 120.200 0.263 0.000 2.204 443 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 443 E C 1.562 178.168 176.600 0.010 0.000 0.989 443 E CA 0.891 57.399 56.400 0.180 0.000 0.824 443 E CB -0.389 29.256 29.700 -0.093 0.000 0.756 443 E HN 0.604 nan 8.360 nan 0.000 0.477 444 Y N -0.384 119.894 120.300 -0.035 0.000 2.396 444 Y HA 0.234 4.783 4.550 -0.001 0.000 0.292 444 Y C 0.394 175.947 175.900 -0.577 0.000 1.128 444 Y CA -0.159 57.719 58.100 -0.369 0.000 1.194 444 Y CB 0.447 38.551 38.460 -0.592 0.000 1.124 444 Y HN -0.055 nan 8.280 nan 0.000 0.543 445 F N 0.195 120.311 119.950 0.277 0.000 2.366 445 F HA 0.410 4.937 4.527 -0.002 0.000 0.357 445 F C 1.006 176.862 175.800 0.093 0.000 1.107 445 F CA -1.000 57.101 58.000 0.168 0.000 1.208 445 F CB 0.562 39.656 39.000 0.155 0.000 1.464 445 F HN -0.222 nan 8.300 nan 0.000 0.501 446 R N 0.797 121.393 120.500 0.159 0.000 2.139 446 R HA -0.134 4.206 4.340 -0.001 0.000 0.243 446 R C 2.253 178.561 176.300 0.013 0.000 1.145 446 R CA 1.344 57.483 56.100 0.064 0.000 0.976 446 R CB -0.347 29.964 30.300 0.018 0.000 0.866 446 R HN 0.768 nan 8.270 nan 0.000 0.449 447 G N -0.112 108.704 108.800 0.026 0.000 2.598 447 G HA2 0.235 4.194 3.960 -0.001 0.000 0.215 447 G HA3 0.235 4.194 3.960 -0.001 0.000 0.215 447 G C 0.619 175.486 174.900 -0.055 0.000 1.131 447 G CA 0.417 45.469 45.100 -0.080 0.000 0.785 447 G HN 0.622 nan 8.290 nan 0.000 0.539 448 G N -1.814 106.990 108.800 0.007 0.000 2.582 448 G HA2 0.489 4.449 3.960 -0.001 0.000 0.222 448 G HA3 0.489 4.449 3.960 -0.001 0.000 0.222 448 G C 0.209 175.024 174.900 -0.141 0.000 1.311 448 G CA 0.058 45.106 45.100 -0.087 0.000 0.915 448 G HN 2.147 nan 8.290 nan 0.000 0.528 449 G N -2.786 105.787 108.800 -0.378 0.000 2.353 449 G HA2 0.557 4.516 3.960 -0.001 0.000 0.424 449 G HA3 0.557 4.516 3.960 -0.001 0.000 0.424 449 G C -1.468 172.965 174.900 -0.779 0.000 1.320 449 G CA 0.107 44.952 45.100 -0.425 0.000 0.995 449 G HN 1.799 nan 8.290 nan 0.000 0.580 450 Y N 0.839 120.989 120.300 -0.251 0.000 2.329 450 Y HA 0.624 5.173 4.550 -0.001 0.000 0.328 450 Y C 0.793 176.729 175.900 0.060 0.000 0.992 450 Y CA -0.222 57.781 58.100 -0.161 0.000 1.151 450 Y CB 2.255 40.423 38.460 -0.487 0.000 1.150 450 Y HN 0.868 nan 8.280 nan 0.000 0.450 451 S N 0.702 116.516 115.700 0.190 0.000 2.610 451 S HA 0.491 4.960 4.470 -0.001 0.000 0.273 451 S C -0.110 174.588 174.600 0.164 0.000 1.274 451 S CA -0.820 57.469 58.200 0.148 0.000 1.023 451 S CB 1.296 64.611 63.200 0.193 0.000 0.962 451 S HN 0.521 nan 8.310 nan 0.000 0.523 452 T N 2.317 116.892 114.554 0.036 0.000 2.729 452 T HA 0.301 4.651 4.350 -0.001 0.000 0.296 452 T C -0.698 173.894 174.700 -0.180 0.000 0.928 452 T CA -0.147 61.872 62.100 -0.135 0.000 1.045 452 T CB 0.206 69.023 68.868 -0.084 0.000 0.902 452 T HN 0.731 nan 8.240 nan 0.000 0.500 453 D N 4.030 124.340 120.400 -0.151 0.000 2.414 453 D HA 0.511 5.150 4.640 -0.001 0.000 0.232 453 D C -0.738 175.564 176.300 0.004 0.000 1.070 453 D CA -0.680 53.270 54.000 -0.083 0.000 0.839 453 D CB 0.198 41.015 40.800 0.029 0.000 1.079 453 D HN 0.346 nan 8.370 nan 0.000 0.521 454 F N 2.209 122.177 119.950 0.031 0.000 2.711 454 F HA 0.645 5.171 4.527 -0.002 0.000 0.313 454 F C -2.429 173.393 175.800 0.038 0.000 1.141 454 F CA -1.608 56.407 58.000 0.025 0.000 0.941 454 F CB 0.761 39.762 39.000 0.001 0.000 1.349 454 F HN 0.114 nan 8.300 nan 0.000 0.464 455 L N 2.125 123.607 121.223 0.431 0.000 2.342 455 L HA 0.612 4.951 4.340 -0.001 0.000 0.276 455 L C -0.439 176.562 176.870 0.218 0.000 0.997 455 L CA -0.104 54.874 54.840 0.231 0.000 0.838 455 L CB 1.296 43.342 42.059 -0.022 0.000 1.224 455 L HN 0.821 nan 8.230 nan 0.000 0.416 456 T N 4.380 119.086 114.554 0.253 0.000 2.902 456 T HA 0.110 4.459 4.350 -0.001 0.000 0.301 456 T C 0.261 175.028 174.700 0.112 0.000 1.012 456 T CA -0.005 62.184 62.100 0.149 0.000 1.151 456 T CB -0.011 68.971 68.868 0.190 0.000 0.946 456 T HN 0.489 nan 8.240 nan 0.000 0.542 457 K N 2.116 122.556 120.400 0.067 0.000 2.382 457 K HA 0.314 4.633 4.320 -0.001 0.000 0.275 457 K C 1.075 177.745 176.600 0.115 0.000 1.009 457 K CA -0.386 55.943 56.287 0.070 0.000 0.970 457 K CB 0.511 33.033 32.500 0.038 0.000 0.934 457 K HN 0.733 nan 8.250 nan 0.000 0.479 458 G N -0.148 108.724 108.800 0.120 0.000 2.580 458 G HA2 0.402 4.362 3.960 -0.001 0.000 0.278 458 G HA3 0.402 4.362 3.960 -0.001 0.000 0.278 458 G C 0.729 175.717 174.900 0.145 0.000 1.212 458 G CA -0.087 45.105 45.100 0.153 0.000 0.939 458 G HN 0.750 nan 8.290 nan 0.000 0.513 459 G N -1.314 107.591 108.800 0.176 0.000 2.179 459 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 459 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 459 G C 0.451 175.514 174.900 0.272 0.000 0.977 459 G CA 0.759 45.965 45.100 0.176 0.000 0.641 459 G HN 0.901 nan 8.290 nan 0.000 0.533 460 M N 2.654 122.422 119.600 0.280 0.000 2.144 460 M HA 0.503 4.982 4.480 -0.001 0.000 0.356 460 M C -2.136 174.294 176.300 0.217 0.000 1.217 460 M CA -2.307 53.157 55.300 0.272 0.000 1.087 460 M CB 1.466 34.214 32.600 0.247 0.000 1.609 460 M HN -0.003 nan 8.290 nan 0.000 0.467 461 P HA 0.183 nan 4.420 nan 0.000 0.276 461 P C -1.238 175.856 177.300 -0.344 0.000 1.235 461 P CA -0.168 62.566 63.100 -0.611 0.000 0.772 461 P CB 0.726 31.817 31.700 -1.015 0.000 0.871 462 V N 0.389 120.238 119.914 -0.108 0.000 3.167 462 V HA 0.828 4.948 4.120 -0.001 0.000 0.310 462 V C -0.723 175.461 176.094 0.149 0.000 1.207 462 V CA -0.782 61.542 62.300 0.041 0.000 1.059 462 V CB 1.966 33.868 31.823 0.131 0.000 1.079 462 V HN 0.451 nan 8.190 nan 0.000 0.446 463 T N 3.196 117.794 114.554 0.073 0.000 2.937 463 T HA 0.643 4.992 4.350 -0.001 0.000 0.297 463 T C -0.447 174.251 174.700 -0.003 0.000 0.991 463 T CA -0.154 61.989 62.100 0.071 0.000 0.990 463 T CB 1.014 69.923 68.868 0.069 0.000 0.991 463 T HN 1.073 nan 8.240 nan 0.000 0.440 464 I N 0.918 121.446 120.570 -0.069 0.000 2.525 464 I HA 0.933 5.102 4.170 -0.001 0.000 0.301 464 I C -0.082 176.148 176.117 0.188 0.000 0.992 464 I CA -0.609 60.619 61.300 -0.120 0.000 1.162 464 I CB 1.903 39.579 38.000 -0.540 0.000 1.332 464 I HN 0.679 nan 8.210 nan 0.000 0.458 465 S N 3.760 119.632 115.700 0.287 0.000 2.625 465 S HA 0.856 5.325 4.470 -0.001 0.000 0.271 465 S C -0.836 173.969 174.600 0.342 0.000 1.161 465 S CA -0.992 57.439 58.200 0.385 0.000 0.820 465 S CB 2.144 65.472 63.200 0.214 0.000 1.137 465 S HN 0.993 nan 8.310 nan 0.000 0.470 466 R N 0.086 120.644 120.500 0.096 0.000 2.560 466 R HA 0.611 4.951 4.340 -0.001 0.000 0.267 466 R C -2.449 173.737 176.300 -0.189 0.000 1.150 466 R CA -0.561 55.499 56.100 -0.067 0.000 0.997 466 R CB 1.069 31.279 30.300 -0.151 0.000 1.250 466 R HN 0.853 nan 8.270 nan 0.000 0.433 467 L N 3.858 124.967 121.223 -0.190 0.000 2.289 467 L HA 0.649 4.988 4.340 -0.001 0.000 0.285 467 L C -1.062 175.624 176.870 -0.307 0.000 1.049 467 L CA 0.042 54.739 54.840 -0.239 0.000 0.804 467 L CB 1.163 43.049 42.059 -0.288 0.000 1.195 467 L HN 0.729 nan 8.230 nan 0.000 0.428 468 N N 5.118 123.629 118.700 -0.316 0.000 2.321 468 N HA 0.547 5.286 4.740 -0.001 0.000 0.290 468 N C -1.345 173.962 175.510 -0.339 0.000 1.212 468 N CA -0.405 52.461 53.050 -0.307 0.000 0.767 468 N CB 2.408 40.739 38.487 -0.260 0.000 1.494 468 N HN 0.498 nan 8.380 nan 0.000 0.479 469 I N 1.570 121.955 120.570 -0.308 0.000 2.410 469 I HA 0.308 4.478 4.170 -0.001 0.000 0.286 469 I C -0.652 175.355 176.117 -0.183 0.000 1.009 469 I CA -0.818 60.307 61.300 -0.292 0.000 1.111 469 I CB 1.779 39.580 38.000 -0.331 0.000 1.262 469 I HN -0.001 nan 8.210 nan 0.000 0.443 470 V N 5.881 125.709 119.914 -0.142 0.000 2.417 470 V HA 0.289 4.408 4.120 -0.001 0.000 0.291 470 V C 0.221 176.278 176.094 -0.062 0.000 1.024 470 V CA -0.996 61.249 62.300 -0.091 0.000 0.861 470 V CB 1.675 33.457 31.823 -0.069 0.000 0.985 470 V HN 0.592 nan 8.190 nan 0.000 0.436 471 K N 3.421 123.791 120.400 -0.050 0.000 2.524 471 K HA 0.328 4.647 4.320 -0.001 0.000 0.279 471 K C 1.202 177.791 176.600 -0.018 0.000 0.993 471 K CA 1.455 57.724 56.287 -0.031 0.000 1.030 471 K CB -0.030 32.454 32.500 -0.027 0.000 0.891 471 K HN 1.166 nan 8.250 nan 0.000 0.488 472 G N 2.604 111.400 108.800 -0.005 0.000 2.179 472 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 472 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 472 G C 0.257 175.167 174.900 0.017 0.000 0.977 472 G CA 0.481 45.583 45.100 0.005 0.000 0.641 472 G HN 0.630 nan 8.290 nan 0.000 0.533 473 L N -1.221 120.010 121.223 0.014 0.000 2.746 473 L HA 0.656 4.995 4.340 -0.001 0.000 0.230 473 L C 1.512 178.392 176.870 0.018 0.000 1.034 473 L CA 2.389 57.251 54.840 0.037 0.000 0.922 473 L CB 0.206 42.296 42.059 0.052 0.000 1.496 473 L HN 1.919 nan 8.230 nan 0.000 0.498 474 G N 0.289 109.069 108.800 -0.033 0.000 2.445 474 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.212 474 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.212 474 G C -2.704 172.070 174.900 -0.210 0.000 1.217 474 G CA -0.249 44.794 45.100 -0.094 0.000 1.002 474 G HN 0.347 nan 8.290 nan 0.000 0.574 475 P HA 0.537 nan 4.420 nan 0.000 0.279 475 P C -0.685 176.464 177.300 -0.251 0.000 1.239 475 P CA -0.025 62.812 63.100 -0.438 0.000 0.789 475 P CB 1.899 33.219 31.700 -0.633 0.000 0.933 476 V N 4.676 124.459 119.914 -0.219 0.000 2.932 476 V HA 0.487 4.606 4.120 -0.001 0.000 0.307 476 V C -1.502 174.513 176.094 -0.132 0.000 1.147 476 V CA -1.005 61.212 62.300 -0.138 0.000 0.951 476 V CB 2.298 34.067 31.823 -0.089 0.000 1.031 476 V HN 0.381 nan 8.190 nan 0.000 0.426 477 L N 6.022 127.199 121.223 -0.076 0.000 2.329 477 L HA 0.696 5.035 4.340 -0.001 0.000 0.279 477 L C -0.315 176.525 176.870 -0.050 0.000 1.014 477 L CA 0.218 55.027 54.840 -0.051 0.000 0.814 477 L CB 1.913 43.998 42.059 0.043 0.000 1.257 477 L HN 0.830 nan 8.230 nan 0.000 0.424 478 Q N 4.558 124.282 119.800 -0.126 0.000 2.353 478 Q HA 0.746 5.085 4.340 -0.001 0.000 0.268 478 Q C -1.436 174.592 176.000 0.047 0.000 1.045 478 Q CA -0.766 54.968 55.803 -0.115 0.000 0.811 478 Q CB 2.478 30.951 28.738 -0.440 0.000 1.305 478 Q HN 0.612 nan 8.270 nan 0.000 0.447 479 I N 1.011 121.739 120.570 0.263 0.000 2.689 479 I HA 0.753 4.922 4.170 -0.001 0.000 0.299 479 I C -1.040 175.395 176.117 0.530 0.000 1.059 479 I CA -1.118 60.399 61.300 0.362 0.000 1.055 479 I CB 2.469 40.611 38.000 0.237 0.000 1.243 479 I HN 0.849 nan 8.210 nan 0.000 0.425 480 A N 4.502 127.611 122.820 0.481 0.000 2.599 480 A HA 0.484 4.804 4.320 -0.001 0.000 0.281 480 A C -0.775 177.029 177.584 0.366 0.000 1.137 480 A CA -0.596 51.763 52.037 0.538 0.000 0.767 480 A CB 0.546 19.951 19.000 0.675 0.000 1.266 480 A HN 0.713 nan 8.150 nan 0.000 0.420 481 E N 0.896 121.198 120.200 0.171 0.000 2.343 481 E HA 0.588 4.937 4.350 -0.001 0.000 0.269 481 E C 0.613 177.268 176.600 0.091 0.000 1.047 481 E CA 0.333 56.728 56.400 -0.007 0.000 0.874 481 E CB 1.644 31.110 29.700 -0.390 0.000 1.033 481 E HN 0.882 nan 8.360 nan 0.000 0.409 482 G N 1.151 110.043 108.800 0.154 0.000 2.435 482 G HA2 0.332 4.291 3.960 -0.001 0.000 0.296 482 G HA3 0.332 4.291 3.960 -0.001 0.000 0.296 482 G C -1.959 173.022 174.900 0.135 0.000 1.240 482 G CA -0.662 44.557 45.100 0.198 0.000 0.872 482 G HN 0.377 nan 8.290 nan 0.000 0.480 483 Y N -0.406 120.016 120.300 0.204 0.000 2.609 483 Y HA 0.661 5.210 4.550 -0.001 0.000 0.342 483 Y C 0.683 176.729 175.900 0.244 0.000 1.058 483 Y CA -0.339 57.895 58.100 0.223 0.000 1.055 483 Y CB 2.172 40.716 38.460 0.140 0.000 1.292 483 Y HN 0.716 nan 8.280 nan 0.000 0.476 484 T N -0.265 114.538 114.554 0.416 0.000 2.909 484 T HA 0.695 5.044 4.350 -0.001 0.000 0.286 484 T C -0.434 174.445 174.700 0.299 0.000 1.002 484 T CA -0.645 61.673 62.100 0.362 0.000 1.074 484 T CB 0.989 70.037 68.868 0.300 0.000 0.984 484 T HN 0.732 nan 8.240 nan 0.000 0.495 485 V N -1.207 118.883 119.914 0.294 0.000 3.001 485 V HA 0.714 4.833 4.120 -0.001 0.000 0.314 485 V C -1.265 174.942 176.094 0.189 0.000 1.099 485 V CA -1.123 61.299 62.300 0.203 0.000 0.989 485 V CB 2.166 34.078 31.823 0.148 0.000 1.040 485 V HN 0.873 nan 8.190 nan 0.000 0.434 486 D N 2.571 123.028 120.400 0.095 0.000 2.217 486 D HA 0.671 5.310 4.640 -0.001 0.000 0.243 486 D C -0.486 175.787 176.300 -0.045 0.000 1.054 486 D CA 0.038 54.065 54.000 0.046 0.000 0.838 486 D CB 2.175 42.992 40.800 0.028 0.000 1.162 486 D HN 0.574 nan 8.370 nan 0.000 0.472 487 L N 2.340 123.483 121.223 -0.133 0.000 2.332 487 L HA 0.470 4.809 4.340 -0.001 0.000 0.269 487 L C -2.099 174.626 176.870 -0.242 0.000 1.016 487 L CA -1.925 52.761 54.840 -0.257 0.000 0.809 487 L CB 1.297 43.083 42.059 -0.456 0.000 1.280 487 L HN 0.059 nan 8.230 nan 0.000 0.447 488 P HA 0.014 nan 4.420 nan 0.000 0.269 488 P C 0.334 177.516 177.300 -0.197 0.000 1.209 488 P CA -0.182 62.736 63.100 -0.304 0.000 0.776 488 P CB 0.668 32.083 31.700 -0.475 0.000 0.876 489 E N 1.573 121.711 120.200 -0.104 0.000 2.086 489 E HA -0.321 4.028 4.350 -0.001 0.000 0.200 489 E C 1.031 177.617 176.600 -0.023 0.000 1.012 489 E CA 1.866 58.252 56.400 -0.024 0.000 0.812 489 E CB -0.003 29.690 29.700 -0.011 0.000 0.743 489 E HN 0.444 nan 8.360 nan 0.000 0.453 490 E N -0.020 120.128 120.200 -0.086 0.000 2.150 490 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 490 E C 2.133 178.652 176.600 -0.136 0.000 0.985 490 E CA 1.191 57.536 56.400 -0.093 0.000 0.814 490 E CB -0.214 29.428 29.700 -0.097 0.000 0.752 490 E HN 0.182 nan 8.360 nan 0.000 0.466 491 V N 0.905 120.688 119.914 -0.218 0.000 2.307 491 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 491 V C 2.317 178.257 176.094 -0.257 0.000 1.045 491 V CA 2.098 64.226 62.300 -0.286 0.000 1.024 491 V CB -0.679 30.869 31.823 -0.460 0.000 0.651 491 V HN 0.337 nan 8.190 nan 0.000 0.449 492 H N 1.064 119.981 119.070 -0.256 0.000 2.289 492 H HA -0.203 4.352 4.556 -0.001 0.000 0.296 492 H C 2.058 177.369 175.328 -0.028 0.000 1.091 492 H CA 2.318 58.298 56.048 -0.112 0.000 1.274 492 H CB -0.441 29.341 29.762 0.033 0.000 1.364 492 H HN 0.376 nan 8.280 nan 0.000 0.490 493 D N -0.203 120.087 120.400 -0.184 0.000 2.133 493 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 493 D C 2.467 178.657 176.300 -0.183 0.000 0.997 493 D CA 1.553 55.433 54.000 -0.199 0.000 0.840 493 D CB -0.382 40.379 40.800 -0.065 0.000 0.947 493 D HN 0.326 nan 8.370 nan 0.000 0.452 494 V N 1.012 120.828 119.914 -0.163 0.000 2.307 494 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 494 V C 2.630 178.643 176.094 -0.136 0.000 1.045 494 V CA 1.043 63.265 62.300 -0.130 0.000 1.024 494 V CB -0.393 31.354 31.823 -0.127 0.000 0.651 494 V HN 0.196 nan 8.190 nan 0.000 0.449 495 L N 0.023 121.102 121.223 -0.240 0.000 2.093 495 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 495 L C 2.381 179.263 176.870 0.019 0.000 1.085 495 L CA 1.925 56.634 54.840 -0.218 0.000 0.755 495 L CB -0.717 41.002 42.059 -0.567 0.000 0.904 495 L HN 0.400 nan 8.230 nan 0.000 0.435 496 D N 0.376 120.717 120.400 -0.098 0.000 2.097 496 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 496 D C 2.118 178.398 176.300 -0.034 0.000 0.984 496 D CA 1.199 55.152 54.000 -0.078 0.000 0.826 496 D CB 0.182 40.727 40.800 -0.425 0.000 0.973 496 D HN -0.083 nan 8.370 nan 0.000 0.460 497 K N 0.308 120.665 120.400 -0.071 0.000 2.211 497 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 497 K C 1.992 178.582 176.600 -0.016 0.000 1.047 497 K CA 0.958 57.217 56.287 -0.047 0.000 0.935 497 K CB -0.409 32.062 32.500 -0.049 0.000 0.728 497 K HN 0.498 nan 8.250 nan 0.000 0.452 498 R N -0.182 120.338 120.500 0.034 0.000 2.334 498 R HA 0.138 4.478 4.340 -0.001 0.000 0.220 498 R C 0.807 177.165 176.300 0.097 0.000 0.917 498 R CA 0.408 56.549 56.100 0.068 0.000 1.073 498 R CB 0.030 30.402 30.300 0.119 0.000 1.056 498 R HN -0.106 nan 8.270 nan 0.000 0.506 499 T N -0.318 114.292 114.554 0.093 0.000 3.422 499 T HA 0.164 4.513 4.350 -0.001 0.000 0.192 499 T C -0.289 174.356 174.700 -0.090 0.000 0.857 499 T CA 0.009 62.165 62.100 0.094 0.000 1.400 499 T CB 0.375 69.398 68.868 0.259 0.000 1.864 499 T HN 0.077 nan 8.240 nan 0.000 0.415 500 D N 1.449 121.749 120.400 -0.167 0.000 2.752 500 D HA 0.205 4.844 4.640 -0.001 0.000 0.242 500 D C -2.141 173.952 176.300 -0.345 0.000 1.295 500 D CA -0.923 52.774 54.000 -0.504 0.000 0.846 500 D CB 1.705 41.779 40.800 -1.210 0.000 1.454 500 D HN 0.130 nan 8.370 nan 0.000 0.535 501 P HA -0.134 nan 4.420 nan 0.000 0.229 501 P C 1.091 178.360 177.300 -0.052 0.000 1.150 501 P CA 1.031 64.082 63.100 -0.081 0.000 0.765 501 P CB 0.000 31.661 31.700 -0.065 0.000 0.783 502 T N -6.968 107.508 114.554 -0.130 0.000 3.069 502 T HA 0.109 4.458 4.350 -0.001 0.000 0.252 502 T C 0.207 175.044 174.700 0.228 0.000 1.053 502 T CA -0.536 61.580 62.100 0.025 0.000 0.964 502 T CB -0.302 68.594 68.868 0.047 0.000 1.005 502 T HN -0.116 nan 8.240 nan 0.000 0.532 503 W N 2.462 123.743 121.300 -0.031 0.000 2.576 503 W HA 0.544 5.203 4.660 -0.001 0.000 0.360 503 W C -2.666 173.727 176.519 -0.210 0.000 1.109 503 W CA -3.386 53.897 57.345 -0.104 0.000 1.237 503 W CB 0.133 29.552 29.460 -0.068 0.000 1.369 503 W HN -0.150 nan 8.180 nan 0.000 0.609 504 P HA 0.101 nan 4.420 nan 0.000 0.271 504 P C -0.334 176.800 177.300 -0.277 0.000 1.216 504 P CA 0.316 63.054 63.100 -0.604 0.000 0.771 504 P CB 1.118 32.190 31.700 -1.046 0.000 0.864 505 T N 2.476 116.919 114.554 -0.185 0.000 2.829 505 T HA 0.502 4.851 4.350 -0.001 0.000 0.280 505 T C -0.427 174.241 174.700 -0.053 0.000 0.999 505 T CA -0.182 61.883 62.100 -0.058 0.000 0.983 505 T CB 1.061 69.922 68.868 -0.012 0.000 0.968 505 T HN 0.279 nan 8.240 nan 0.000 0.446 506 T N 2.591 117.076 114.554 -0.115 0.000 2.937 506 T HA 0.344 4.693 4.350 -0.001 0.000 0.297 506 T C -1.179 173.496 174.700 -0.043 0.000 0.991 506 T CA -0.652 61.443 62.100 -0.007 0.000 0.990 506 T CB 0.655 69.596 68.868 0.122 0.000 0.991 506 T HN 0.521 nan 8.240 nan 0.000 0.440 507 W N 3.653 125.099 121.300 0.243 0.000 2.316 507 W HA 0.618 5.277 4.660 -0.001 0.000 0.308 507 W C -0.353 176.346 176.519 0.300 0.000 1.106 507 W CA -0.963 56.518 57.345 0.226 0.000 1.262 507 W CB 0.617 30.145 29.460 0.114 0.000 1.233 507 W HN 0.552 nan 8.180 nan 0.000 0.447 508 F N 4.686 124.863 119.950 0.378 0.000 2.469 508 F HA 0.730 5.256 4.527 -0.002 0.000 0.332 508 F C -1.006 174.955 175.800 0.269 0.000 1.103 508 F CA -1.316 56.846 58.000 0.271 0.000 0.979 508 F CB 1.042 40.146 39.000 0.174 0.000 1.137 508 F HN -0.053 nan 8.300 nan 0.000 0.463 509 V N 7.833 127.408 119.914 -0.565 0.000 2.444 509 V HA 0.456 4.575 4.120 -0.001 0.000 0.294 509 V C -2.299 173.253 176.094 -0.903 0.000 1.022 509 V CA -1.630 60.365 62.300 -0.509 0.000 0.850 509 V CB 1.693 33.456 31.823 -0.100 0.000 0.992 509 V HN 0.647 nan 8.190 nan 0.000 0.426 510 P HA 0.287 nan 4.420 nan 0.000 0.286 510 P C -0.893 176.419 177.300 0.020 0.000 1.261 510 P CA -0.695 62.227 63.100 -0.297 0.000 0.821 510 P CB 1.033 32.790 31.700 0.096 0.000 1.013 511 N N 2.201 120.957 118.700 0.094 0.000 2.483 511 N HA 0.143 4.883 4.740 -0.001 0.000 0.264 511 N C 0.217 175.799 175.510 0.120 0.000 1.197 511 N CA 0.135 53.238 53.050 0.089 0.000 0.927 511 N CB 0.187 38.691 38.487 0.028 0.000 1.065 511 N HN 0.384 nan 8.380 nan 0.000 0.461 512 L N 0.823 122.118 121.223 0.121 0.000 2.399 512 L HA 0.383 4.722 4.340 -0.001 0.000 0.265 512 L C 1.633 178.560 176.870 0.096 0.000 1.089 512 L CA -0.372 54.566 54.840 0.165 0.000 0.802 512 L CB 1.214 43.356 42.059 0.138 0.000 1.180 512 L HN 0.637 nan 8.230 nan 0.000 0.454 513 T N -4.008 110.620 114.554 0.122 0.000 3.041 513 T HA 0.201 4.551 4.350 -0.001 0.000 0.276 513 T C 1.055 175.803 174.700 0.080 0.000 0.948 513 T CA 0.348 62.486 62.100 0.064 0.000 0.885 513 T CB 0.584 69.462 68.868 0.016 0.000 1.175 513 T HN 0.939 nan 8.240 nan 0.000 0.529 514 G N 2.204 111.068 108.800 0.107 0.000 2.179 514 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 514 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 514 G C -0.229 174.720 174.900 0.082 0.000 1.010 514 G CA 0.707 45.858 45.100 0.085 0.000 0.736 514 G HN 1.149 nan 8.290 nan 0.000 0.513 515 E N -2.091 118.174 120.200 0.108 0.000 2.445 515 E HA 0.624 4.973 4.350 -0.001 0.000 0.279 515 E C 1.042 177.720 176.600 0.131 0.000 1.018 515 E CA -0.344 56.112 56.400 0.094 0.000 0.816 515 E CB 1.037 30.780 29.700 0.071 0.000 1.356 515 E HN 1.680 nan 8.360 nan 0.000 0.462 516 G N 1.143 109.999 108.800 0.094 0.000 2.651 516 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.315 516 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.315 516 G C 0.790 175.729 174.900 0.065 0.000 1.258 516 G CA 1.220 46.376 45.100 0.094 0.000 1.002 516 G HN 1.362 nan 8.290 nan 0.000 0.551 517 A N -1.056 121.785 122.820 0.036 0.000 2.379 517 A HA 0.681 5.000 4.320 -0.001 0.000 0.236 517 A C 0.992 178.356 177.584 -0.366 0.000 1.272 517 A CA 0.713 52.646 52.037 -0.174 0.000 0.886 517 A CB -0.084 18.751 19.000 -0.274 0.000 0.962 517 A HN 0.668 nan 8.150 nan 0.000 0.504 518 F N -0.554 119.414 119.950 0.029 0.000 2.735 518 F HA 0.259 4.784 4.527 -0.002 0.000 0.304 518 F C 1.707 177.529 175.800 0.037 0.000 1.119 518 F CA -0.243 57.781 58.000 0.040 0.000 1.280 518 F CB 0.470 39.494 39.000 0.041 0.000 0.994 518 F HN 0.205 nan 8.300 nan 0.000 0.520 519 K N 1.036 121.514 120.400 0.131 0.000 2.097 519 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 519 K C -0.397 176.258 176.600 0.093 0.000 1.049 519 K CA 1.863 58.210 56.287 0.101 0.000 0.933 519 K CB -0.002 32.539 32.500 0.069 0.000 0.717 519 K HN 0.476 nan 8.250 nan 0.000 0.442 520 D N -3.322 117.124 120.400 0.077 0.000 2.615 520 D HA 0.070 4.709 4.640 -0.001 0.000 0.267 520 D C 0.676 177.007 176.300 0.052 0.000 1.236 520 D CA -0.746 53.302 54.000 0.080 0.000 0.839 520 D CB 1.280 42.130 40.800 0.084 0.000 1.380 520 D HN -0.245 nan 8.370 nan 0.000 0.433 521 V N -0.213 119.750 119.914 0.082 0.000 2.332 521 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 521 V C 2.023 178.033 176.094 -0.140 0.000 1.055 521 V CA 1.975 64.319 62.300 0.073 0.000 1.038 521 V CB -1.072 30.914 31.823 0.271 0.000 0.651 521 V HN 0.677 nan 8.190 nan 0.000 0.450 522 Y N 1.633 121.617 120.300 -0.526 0.000 2.151 522 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 522 Y C 2.686 178.357 175.900 -0.382 0.000 1.166 522 Y CA 2.006 59.586 58.100 -0.866 0.000 1.163 522 Y CB -0.420 37.592 38.460 -0.746 0.000 0.974 522 Y HN 0.220 nan 8.280 nan 0.000 0.511 523 S N -0.578 114.948 115.700 -0.291 0.000 2.399 523 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 523 S C 2.086 176.487 174.600 -0.331 0.000 1.022 523 S CA 1.223 59.239 58.200 -0.306 0.000 0.983 523 S CB -0.593 62.541 63.200 -0.111 0.000 0.803 523 S HN 0.360 nan 8.310 nan 0.000 0.480 524 V N 1.822 121.564 119.914 -0.287 0.000 2.343 524 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 524 V C 2.232 178.266 176.094 -0.099 0.000 1.051 524 V CA 2.014 64.162 62.300 -0.254 0.000 1.036 524 V CB -0.510 31.244 31.823 -0.116 0.000 0.654 524 V HN 0.521 nan 8.190 nan 0.000 0.451 525 M N 0.307 119.810 119.600 -0.160 0.000 2.193 525 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 525 M C 2.043 178.253 176.300 -0.149 0.000 1.071 525 M CA 1.843 57.085 55.300 -0.096 0.000 1.140 525 M CB -0.309 32.238 32.600 -0.089 0.000 1.369 525 M HN 0.401 nan 8.290 nan 0.000 0.423 526 N N 0.848 119.288 118.700 -0.432 0.000 2.272 526 N HA -0.154 4.585 4.740 -0.001 0.000 0.185 526 N C 1.018 176.415 175.510 -0.188 0.000 1.014 526 N CA 1.395 54.189 53.050 -0.426 0.000 0.870 526 N CB -0.122 37.891 38.487 -0.790 0.000 0.975 526 N HN 0.424 nan 8.380 nan 0.000 0.433 527 N N -0.867 117.749 118.700 -0.140 0.000 2.353 527 N HA -0.069 4.670 4.740 -0.001 0.000 0.185 527 N C -0.515 174.986 175.510 -0.015 0.000 1.098 527 N CA -0.097 52.903 53.050 -0.084 0.000 0.872 527 N CB 0.021 38.433 38.487 -0.125 0.000 0.970 527 N HN 0.346 nan 8.380 nan 0.000 0.467 528 W N 1.509 122.729 121.300 -0.135 0.000 2.322 528 W HA 0.039 4.699 4.660 -0.000 0.000 0.328 528 W C 1.138 177.609 176.519 -0.080 0.000 1.395 528 W CA -0.056 57.236 57.345 -0.088 0.000 1.267 528 W CB 0.685 30.105 29.460 -0.066 0.000 1.259 528 W HN 0.060 nan 8.180 nan 0.000 0.560 529 G N 3.404 111.928 108.800 -0.460 0.000 3.026 529 G HA2 0.345 4.304 3.960 -0.001 0.000 0.208 529 G HA3 0.345 4.304 3.960 -0.001 0.000 0.208 529 G C -0.041 174.739 174.900 -0.200 0.000 1.169 529 G CA 0.546 45.472 45.100 -0.291 0.000 0.788 529 G HN 0.537 nan 8.290 nan 0.000 0.533 530 A N -0.316 122.439 122.820 -0.108 0.000 2.599 530 A HA 0.503 4.822 4.320 -0.001 0.000 0.290 530 A C 0.596 178.260 177.584 0.134 0.000 1.101 530 A CA -0.113 51.911 52.037 -0.022 0.000 0.674 530 A CB 0.089 19.043 19.000 -0.076 0.000 1.277 530 A HN 0.187 nan 8.150 nan 0.000 0.419 531 N N -0.451 118.246 118.700 -0.004 0.000 2.396 531 N HA -0.029 4.710 4.740 -0.001 0.000 0.180 531 N C 0.509 176.090 175.510 0.120 0.000 1.028 531 N CA 1.027 54.077 53.050 0.000 0.000 0.893 531 N CB -0.235 38.154 38.487 -0.162 0.000 0.967 531 N HN 0.764 nan 8.380 nan 0.000 0.440 532 H N -0.987 118.142 119.070 0.099 0.000 2.595 532 H HA 0.643 5.199 4.556 -0.002 0.000 0.346 532 H C -0.373 175.017 175.328 0.103 0.000 1.181 532 H CA -1.221 54.832 56.048 0.009 0.000 1.242 532 H CB 1.664 31.339 29.762 -0.146 0.000 1.652 532 H HN 0.328 nan 8.280 nan 0.000 0.548 533 C N -0.392 118.950 119.300 0.071 0.000 3.320 533 C HA 0.701 5.160 4.460 -0.001 0.000 0.335 533 C C -0.690 174.217 174.990 -0.138 0.000 1.430 533 C CA -0.877 58.205 59.018 0.108 0.000 1.271 533 C CB 1.268 28.993 27.740 -0.026 0.000 1.609 533 C HN 0.723 nan 8.230 nan 0.000 0.457 534 S N 0.367 116.030 115.700 -0.061 0.000 2.502 534 S HA 0.782 5.251 4.470 -0.001 0.000 0.304 534 S C -0.957 173.612 174.600 -0.051 0.000 1.097 534 S CA -0.561 57.585 58.200 -0.089 0.000 1.045 534 S CB 0.388 63.556 63.200 -0.054 0.000 1.019 534 S HN 0.671 nan 8.310 nan 0.000 0.481 535 I N 3.577 124.121 120.570 -0.042 0.000 2.336 535 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 535 I C 0.143 176.285 176.117 0.042 0.000 0.991 535 I CA -0.485 60.795 61.300 -0.034 0.000 1.227 535 I CB 1.833 39.815 38.000 -0.030 0.000 1.366 535 I HN 0.523 nan 8.210 nan 0.000 0.466 536 S N 5.577 121.308 115.700 0.052 0.000 2.526 536 S HA 0.424 4.893 4.470 -0.001 0.000 0.293 536 S C -0.773 173.885 174.600 0.097 0.000 1.092 536 S CA -0.530 57.728 58.200 0.097 0.000 0.980 536 S CB 1.003 64.259 63.200 0.094 0.000 1.048 536 S HN 0.442 nan 8.310 nan 0.000 0.483 537 Y N 4.513 124.837 120.300 0.039 0.000 2.457 537 Y HA 0.443 4.992 4.550 -0.001 0.000 0.341 537 Y C 0.722 176.626 175.900 0.006 0.000 1.240 537 Y CA 1.576 59.687 58.100 0.017 0.000 1.437 537 Y CB -0.035 38.428 38.460 0.005 0.000 1.328 537 Y HN 1.261 nan 8.280 nan 0.000 0.588 538 G N 3.170 111.187 108.800 -1.305 0.000 2.796 538 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.571 538 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.571 538 G C -1.248 173.449 174.900 -0.337 0.000 1.370 538 G CA -0.290 44.226 45.100 -0.973 0.000 0.856 538 G HN 1.056 nan 8.290 nan 0.000 0.538 539 H N 0.313 119.205 119.070 -0.296 0.000 2.572 539 H HA 0.388 4.943 4.556 -0.001 0.000 0.248 539 H C 1.517 176.780 175.328 -0.109 0.000 1.397 539 H CA -0.059 55.884 56.048 -0.175 0.000 1.319 539 H CB 0.129 29.797 29.762 -0.155 0.000 1.452 539 H HN 0.566 nan 8.280 nan 0.000 0.535 540 I N -1.339 119.250 120.570 0.031 0.000 3.855 540 I HA 0.290 4.460 4.170 -0.001 0.000 0.327 540 I C 1.734 177.855 176.117 0.007 0.000 1.359 540 I CA -0.135 61.172 61.300 0.011 0.000 1.142 540 I CB 0.275 38.284 38.000 0.014 0.000 1.041 540 I HN 0.423 nan 8.210 nan 0.000 0.403 541 G N 1.711 110.511 108.800 0.000 0.000 2.446 541 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 541 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 541 G C 1.720 176.589 174.900 -0.053 0.000 1.168 541 G CA 1.016 46.105 45.100 -0.018 0.000 0.771 541 G HN 0.571 nan 8.290 nan 0.000 0.551 542 A N 0.992 123.784 122.820 -0.047 0.000 1.933 542 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 542 A C 2.105 179.669 177.584 -0.033 0.000 1.175 542 A CA 2.162 54.171 52.037 -0.045 0.000 0.628 542 A CB -0.415 18.574 19.000 -0.018 0.000 0.814 542 A HN 0.306 nan 8.150 nan 0.000 0.444 543 D N 0.144 120.527 120.400 -0.027 0.000 2.097 543 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 543 D C 1.947 178.206 176.300 -0.068 0.000 0.989 543 D CA 1.101 55.078 54.000 -0.038 0.000 0.827 543 D CB -0.424 40.356 40.800 -0.032 0.000 0.966 543 D HN 0.455 nan 8.370 nan 0.000 0.456 544 L N 0.519 121.710 121.223 -0.054 0.000 2.083 544 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 544 L C 2.554 179.361 176.870 -0.105 0.000 1.083 544 L CA 0.647 55.448 54.840 -0.065 0.000 0.752 544 L CB -0.261 41.802 42.059 0.006 0.000 0.899 544 L HN 0.024 nan 8.230 nan 0.000 0.433 545 I N -0.708 119.796 120.570 -0.110 0.000 2.226 545 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 545 I C 2.502 178.533 176.117 -0.142 0.000 1.100 545 I CA 1.534 62.746 61.300 -0.147 0.000 1.374 545 I CB -0.444 37.433 38.000 -0.205 0.000 1.057 545 I HN 0.269 nan 8.210 nan 0.000 0.413 546 T N 1.382 115.876 114.554 -0.101 0.000 2.674 546 T HA -0.219 4.130 4.350 -0.001 0.000 0.265 546 T C 1.962 176.585 174.700 -0.128 0.000 1.039 546 T CA 1.480 63.531 62.100 -0.082 0.000 1.150 546 T CB -0.454 68.381 68.868 -0.056 0.000 0.864 546 T HN 0.317 nan 8.240 nan 0.000 0.427 547 L N 0.835 121.950 121.223 -0.180 0.000 2.013 547 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 547 L C 2.712 179.434 176.870 -0.247 0.000 1.073 547 L CA 1.877 56.566 54.840 -0.252 0.000 0.753 547 L CB -0.624 41.227 42.059 -0.346 0.000 0.890 547 L HN 0.283 nan 8.230 nan 0.000 0.432 548 A N -0.181 122.506 122.820 -0.223 0.000 1.883 548 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 548 A C 2.494 180.027 177.584 -0.084 0.000 1.186 548 A CA 2.328 54.281 52.037 -0.140 0.000 0.624 548 A CB -1.190 17.758 19.000 -0.086 0.000 0.822 548 A HN 0.718 nan 8.150 nan 0.000 0.444 549 S N 0.104 115.703 115.700 -0.169 0.000 2.383 549 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 549 S C 1.873 176.367 174.600 -0.177 0.000 1.030 549 S CA 1.543 59.554 58.200 -0.315 0.000 1.002 549 S CB -0.807 61.919 63.200 -0.790 0.000 0.829 549 S HN 0.494 nan 8.310 nan 0.000 0.467 550 I N 1.289 121.809 120.570 -0.083 0.000 2.252 550 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 550 I C 2.172 178.305 176.117 0.026 0.000 1.102 550 I CA 1.224 62.530 61.300 0.011 0.000 1.385 550 I CB -0.348 37.653 38.000 0.002 0.000 1.064 550 I HN 0.288 nan 8.210 nan 0.000 0.414 551 L N -0.059 121.169 121.223 0.008 0.000 2.552 551 L HA -0.016 4.324 4.340 -0.001 0.000 0.227 551 L C 0.819 177.787 176.870 0.163 0.000 1.146 551 L CA 0.151 55.033 54.840 0.070 0.000 0.858 551 L CB -0.198 41.907 42.059 0.078 0.000 0.969 551 L HN 0.262 nan 8.230 nan 0.000 0.451 552 R N -0.133 120.472 120.500 0.175 0.000 3.774 552 R HA -0.116 4.223 4.340 -0.001 0.000 0.320 552 R C -0.676 175.798 176.300 0.290 0.000 1.175 552 R CA 0.528 56.773 56.100 0.241 0.000 0.849 552 R CB -2.315 28.060 30.300 0.125 0.000 1.365 552 R HN 0.263 nan 8.270 nan 0.000 0.502 553 I N 2.215 122.921 120.570 0.226 0.000 2.328 553 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 553 I C -1.656 174.476 176.117 0.025 0.000 1.012 553 I CA -2.172 59.213 61.300 0.142 0.000 1.195 553 I CB 1.398 39.485 38.000 0.145 0.000 1.350 553 I HN -0.111 nan 8.210 nan 0.000 0.464 554 P HA 0.034 nan 4.420 nan 0.000 0.270 554 P C -0.560 176.621 177.300 -0.199 0.000 1.223 554 P CA -0.096 62.847 63.100 -0.262 0.000 0.785 554 P CB 1.362 32.612 31.700 -0.750 0.000 0.923 555 V N 3.904 123.739 119.914 -0.133 0.000 2.293 555 V HA 0.100 4.219 4.120 -0.001 0.000 0.275 555 V C 1.835 177.990 176.094 0.102 0.000 1.021 555 V CA -0.466 61.844 62.300 0.016 0.000 0.815 555 V CB 0.190 32.072 31.823 0.098 0.000 1.025 555 V HN 0.664 nan 8.190 nan 0.000 0.448 556 N N 4.831 123.589 118.700 0.097 0.000 2.459 556 N HA -0.020 4.719 4.740 -0.001 0.000 0.181 556 N C 0.248 175.848 175.510 0.150 0.000 1.046 556 N CA 0.560 53.729 53.050 0.199 0.000 0.904 556 N CB 0.754 39.336 38.487 0.159 0.000 0.964 556 N HN 0.636 nan 8.380 nan 0.000 0.444 557 M N 0.083 119.775 119.600 0.153 0.000 2.333 557 M HA 0.220 4.699 4.480 -0.001 0.000 0.286 557 M C -2.340 174.168 176.300 0.347 0.000 1.113 557 M CA -0.458 54.959 55.300 0.195 0.000 0.959 557 M CB 1.601 34.268 32.600 0.111 0.000 1.776 557 M HN 0.334 nan 8.290 nan 0.000 0.492 558 H N 1.762 121.058 119.070 0.376 0.000 3.005 558 H HA 0.474 5.029 4.556 -0.002 0.000 0.311 558 H C -1.893 173.289 175.328 -0.244 0.000 1.366 558 H CA -0.777 55.376 56.048 0.175 0.000 1.210 558 H CB 0.409 30.216 29.762 0.075 0.000 1.894 558 H HN 0.629 nan 8.280 nan 0.000 0.520 559 N N 1.508 119.925 118.700 -0.473 0.000 2.541 559 N HA 0.214 4.953 4.740 -0.001 0.000 0.297 559 N C -1.187 174.193 175.510 -0.215 0.000 1.503 559 N CA -0.368 52.220 53.050 -0.770 0.000 0.919 559 N CB 0.384 37.993 38.487 -1.464 0.000 1.305 559 N HN 0.343 nan 8.380 nan 0.000 0.501 560 V N 1.219 121.212 119.914 0.132 0.000 2.546 560 V HA 0.369 4.488 4.120 -0.001 0.000 0.284 560 V C -1.940 174.191 176.094 0.062 0.000 1.050 560 V CA -1.473 60.853 62.300 0.044 0.000 0.981 560 V CB 1.136 32.940 31.823 -0.033 0.000 0.990 560 V HN 0.156 nan 8.190 nan 0.000 0.474 561 P HA 0.069 nan 4.420 nan 0.000 0.265 561 P C 0.743 178.074 177.300 0.053 0.000 1.193 561 P CA -0.064 63.051 63.100 0.025 0.000 0.765 561 P CB 0.507 32.214 31.700 0.011 0.000 0.823 562 E N 3.001 123.242 120.200 0.069 0.000 2.219 562 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 562 E C 1.467 178.105 176.600 0.063 0.000 0.998 562 E CA 1.263 57.714 56.400 0.084 0.000 0.818 562 E CB -0.286 29.463 29.700 0.082 0.000 0.741 562 E HN 0.646 nan 8.360 nan 0.000 0.477 563 E N 0.926 121.152 120.200 0.043 0.000 2.347 563 E HA -0.134 4.216 4.350 -0.001 0.000 0.196 563 E C 1.359 177.971 176.600 0.021 0.000 1.008 563 E CA 0.689 57.108 56.400 0.032 0.000 0.852 563 E CB -0.041 29.669 29.700 0.018 0.000 0.783 563 E HN 0.040 nan 8.360 nan 0.000 0.505 564 K N 0.882 121.293 120.400 0.019 0.000 2.361 564 K HA 0.225 4.545 4.320 -0.001 0.000 0.196 564 K C 1.031 177.654 176.600 0.039 0.000 1.039 564 K CA -0.112 56.179 56.287 0.008 0.000 1.001 564 K CB 0.110 32.607 32.500 -0.005 0.000 0.795 564 K HN 0.237 nan 8.250 nan 0.000 0.495 565 I N 2.289 122.887 120.570 0.048 0.000 2.752 565 I HA -0.138 4.031 4.170 -0.001 0.000 0.286 565 I C -0.120 176.103 176.117 0.176 0.000 1.180 565 I CA 0.207 61.542 61.300 0.057 0.000 1.404 565 I CB -0.209 37.819 38.000 0.048 0.000 1.389 565 I HN -0.168 nan 8.210 nan 0.000 0.549 566 F N 8.221 128.158 119.950 -0.022 0.000 2.500 566 F HA 0.561 5.088 4.527 0.000 0.000 0.349 566 F C -0.244 175.599 175.800 0.072 0.000 1.127 566 F CA -0.832 57.197 58.000 0.049 0.000 0.998 566 F CB 0.618 39.667 39.000 0.080 0.000 1.237 566 F HN 0.370 nan 8.300 nan 0.000 0.439 567 R N 4.696 125.059 120.500 -0.229 0.000 2.867 567 R HA 0.548 4.887 4.340 -0.001 0.000 0.268 567 R C -2.718 172.925 176.300 -1.096 0.000 1.014 567 R CA -2.213 53.458 56.100 -0.714 0.000 0.946 567 R CB 1.707 31.501 30.300 -0.844 0.000 1.208 567 R HN 0.325 nan 8.270 nan 0.000 0.477 568 P HA -0.103 nan 4.420 nan 0.000 0.266 568 P C -0.118 176.953 177.300 -0.382 0.000 1.193 568 P CA 0.466 62.841 63.100 -1.209 0.000 0.770 568 P CB 0.532 31.774 31.700 -0.764 0.000 0.836 569 D N 2.957 123.211 120.400 -0.242 0.000 2.158 569 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 569 D C 1.822 178.187 176.300 0.110 0.000 0.995 569 D CA 2.007 55.995 54.000 -0.021 0.000 0.846 569 D CB -0.331 40.469 40.800 0.001 0.000 0.941 569 D HN 0.355 nan 8.370 nan 0.000 0.456 570 A N 0.106 123.028 122.820 0.170 0.000 1.986 570 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 570 A C 2.259 180.069 177.584 0.376 0.000 1.171 570 A CA 1.267 53.453 52.037 0.248 0.000 0.640 570 A CB -1.329 17.825 19.000 0.256 0.000 0.811 570 A HN 0.548 nan 8.150 nan 0.000 0.451 571 W N 0.988 122.329 121.300 0.067 0.000 2.321 571 W HA -0.258 4.404 4.660 0.004 0.000 0.306 571 W C 2.871 179.490 176.519 0.167 0.000 1.217 571 W CA 1.896 59.317 57.345 0.127 0.000 1.257 571 W CB -0.545 28.912 29.460 -0.005 0.000 1.145 571 W HN 0.615 nan 8.180 nan 0.000 0.509 572 S N -0.083 115.800 115.700 0.305 0.000 2.419 572 S HA -0.230 4.239 4.470 -0.001 0.000 0.235 572 S C 1.578 176.242 174.600 0.107 0.000 1.019 572 S CA 1.357 59.667 58.200 0.183 0.000 0.982 572 S CB -0.634 62.644 63.200 0.129 0.000 0.789 572 S HN 0.079 nan 8.310 nan 0.000 0.490 573 M N 0.150 119.785 119.600 0.058 0.000 2.476 573 M HA 0.215 4.694 4.480 -0.001 0.000 0.262 573 M C 0.764 176.908 176.300 -0.261 0.000 1.079 573 M CA 0.743 55.967 55.300 -0.126 0.000 1.104 573 M CB -1.316 31.141 32.600 -0.237 0.000 1.409 573 M HN 0.343 nan 8.290 nan 0.000 0.467 574 F N 0.364 120.292 119.950 -0.037 0.000 2.693 574 F HA 0.443 4.966 4.527 -0.007 0.000 0.303 574 F C 1.130 176.923 175.800 -0.013 0.000 1.097 574 F CA -0.043 57.921 58.000 -0.061 0.000 1.330 574 F CB 0.216 39.122 39.000 -0.156 0.000 1.067 574 F HN 0.205 nan 8.300 nan 0.000 0.565 575 G N -0.230 108.650 108.800 0.133 0.000 2.351 575 G HA2 0.212 4.171 3.960 -0.001 0.000 0.472 575 G HA3 0.212 4.171 3.960 -0.001 0.000 0.472 575 G C 0.113 175.087 174.900 0.122 0.000 1.570 575 G CA -0.237 44.931 45.100 0.113 0.000 0.921 575 G HN 0.057 nan 8.290 nan 0.000 0.674 576 T N -2.062 112.548 114.554 0.093 0.000 2.958 576 T HA 0.265 4.614 4.350 -0.001 0.000 0.256 576 T C 1.596 176.348 174.700 0.086 0.000 0.983 576 T CA 0.733 62.890 62.100 0.095 0.000 0.924 576 T CB 0.300 69.214 68.868 0.076 0.000 1.136 576 T HN 0.484 nan 8.240 nan 0.000 0.506 577 K N 1.063 121.508 120.400 0.075 0.000 2.211 577 K HA 0.137 4.456 4.320 -0.001 0.000 0.201 577 K C 0.128 176.774 176.600 0.077 0.000 1.052 577 K CA 0.866 57.193 56.287 0.067 0.000 0.973 577 K CB 0.175 32.706 32.500 0.052 0.000 0.766 577 K HN 0.238 nan 8.250 nan 0.000 0.466 578 D N 0.723 121.176 120.400 0.088 0.000 2.432 578 D HA 0.156 4.795 4.640 -0.001 0.000 0.265 578 D C 0.762 177.143 176.300 0.135 0.000 1.160 578 D CA -0.191 53.868 54.000 0.099 0.000 0.911 578 D CB 0.481 41.331 40.800 0.082 0.000 1.052 578 D HN -0.094 nan 8.370 nan 0.000 0.508 579 L N 1.641 122.955 121.223 0.151 0.000 2.079 579 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 579 L C 2.227 179.234 176.870 0.228 0.000 1.081 579 L CA 1.096 56.053 54.840 0.194 0.000 0.752 579 L CB -0.264 41.908 42.059 0.189 0.000 0.896 579 L HN 0.504 nan 8.230 nan 0.000 0.433 580 E N 0.596 120.926 120.200 0.217 0.000 2.051 580 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 580 E C 2.220 179.019 176.600 0.332 0.000 0.991 580 E CA 1.258 57.823 56.400 0.275 0.000 0.799 580 E CB -0.169 29.670 29.700 0.231 0.000 0.748 580 E HN 0.436 nan 8.360 nan 0.000 0.449 581 G N 0.614 109.545 108.800 0.218 0.000 2.418 581 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 581 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 581 G C 1.658 176.671 174.900 0.189 0.000 1.158 581 G CA 0.928 46.136 45.100 0.179 0.000 0.771 581 G HN 0.420 nan 8.290 nan 0.000 0.545 582 A N 0.717 123.644 122.820 0.178 0.000 1.969 582 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 582 A C 2.053 179.656 177.584 0.032 0.000 1.169 582 A CA 2.139 54.264 52.037 0.147 0.000 0.635 582 A CB -0.455 18.669 19.000 0.207 0.000 0.810 582 A HN 0.366 nan 8.150 nan 0.000 0.445 583 D N -1.355 119.155 120.400 0.182 0.000 2.084 583 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 583 D C 1.642 177.908 176.300 -0.057 0.000 0.990 583 D CA 1.539 55.658 54.000 0.198 0.000 0.826 583 D CB -0.316 40.626 40.800 0.236 0.000 0.971 583 D HN 0.522 nan 8.370 nan 0.000 0.453 584 Y N 0.670 120.959 120.300 -0.017 0.000 2.145 584 Y HA -0.060 4.488 4.550 -0.003 0.000 0.286 584 Y C 2.742 178.527 175.900 -0.192 0.000 1.145 584 Y CA 1.436 59.497 58.100 -0.065 0.000 1.148 584 Y CB -0.202 38.243 38.460 -0.026 0.000 0.981 584 Y HN -0.074 nan 8.280 nan 0.000 0.507 585 R N -0.404 120.054 120.500 -0.070 0.000 2.081 585 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 585 R C 2.478 178.273 176.300 -0.842 0.000 1.131 585 R CA 1.154 57.104 56.100 -0.250 0.000 0.960 585 R CB -0.616 29.670 30.300 -0.022 0.000 0.856 585 R HN 0.343 nan 8.270 nan 0.000 0.436 586 A N 0.547 122.625 122.820 -1.236 0.000 1.898 586 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 586 A C 2.421 179.288 177.584 -1.195 0.000 1.181 586 A CA 1.237 52.116 52.037 -1.931 0.000 0.620 586 A CB -0.740 16.811 19.000 -2.416 0.000 0.819 586 A HN 0.419 nan 8.150 nan 0.000 0.442 587 C N -0.780 118.096 119.300 -0.706 0.000 2.432 587 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 587 C C 2.714 177.575 174.990 -0.215 0.000 1.249 587 C CA 1.440 60.286 59.018 -0.287 0.000 1.725 587 C CB -0.952 26.739 27.740 -0.082 0.000 2.028 587 C HN 0.721 nan 8.230 nan 0.000 0.477 588 K N 0.720 120.996 120.400 -0.208 0.000 2.001 588 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 588 K C 2.170 178.686 176.600 -0.140 0.000 1.048 588 K CA 1.254 57.474 56.287 -0.112 0.000 0.932 588 K CB -0.024 32.439 32.500 -0.061 0.000 0.715 588 K HN 0.269 nan 8.250 nan 0.000 0.437 589 K N 0.776 121.034 120.400 -0.235 0.000 2.026 589 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 589 K C 1.444 177.966 176.600 -0.131 0.000 1.048 589 K CA 0.932 57.127 56.287 -0.154 0.000 0.929 589 K CB -0.527 31.900 32.500 -0.121 0.000 0.713 589 K HN 0.185 nan 8.250 nan 0.000 0.439 590 L N 0.000 121.080 121.223 -0.239 0.000 2.949 590 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 590 L CA 0.000 54.753 54.840 -0.144 0.000 0.813 590 L CB 0.000 41.933 42.059 -0.210 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502