REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a9r_1_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 0.000 177.507 177.584 -0.129 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 3 K N 1.455 121.801 120.400 -0.090 0.000 2.350 3 K HA 0.271 4.589 4.320 -0.003 0.000 0.279 3 K C -0.227 176.312 176.600 -0.101 0.000 1.027 3 K CA 0.047 56.290 56.287 -0.074 0.000 0.969 3 K CB 0.650 33.123 32.500 -0.045 0.000 0.954 3 K HN 0.630 nan 8.250 nan 0.000 0.474 4 D N 5.642 126.006 120.400 -0.060 0.000 2.343 4 D HA 0.043 4.681 4.640 -0.003 0.000 0.255 4 D C -1.539 174.747 176.300 -0.023 0.000 1.187 4 D CA -1.800 52.190 54.000 -0.017 0.000 0.875 4 D CB 1.215 42.097 40.800 0.136 0.000 1.136 4 D HN 0.414 nan 8.370 nan 0.000 0.469 5 P HA -0.076 nan 4.420 nan 0.000 0.225 5 P C 0.751 177.998 177.300 -0.088 0.000 1.148 5 P CA 0.852 63.914 63.100 -0.064 0.000 0.779 5 P CB 0.626 32.279 31.700 -0.080 0.000 0.780 6 R N -2.579 117.814 120.500 -0.179 0.000 2.383 6 R HA 0.201 4.540 4.340 -0.003 0.000 0.205 6 R C 0.517 176.489 176.300 -0.547 0.000 0.875 6 R CA 0.138 55.969 56.100 -0.448 0.000 1.039 6 R CB 0.258 30.076 30.300 -0.804 0.000 1.267 6 R HN 0.224 nan 8.270 nan 0.000 0.635 7 Y N 0.195 120.557 120.300 0.104 0.000 2.534 7 Y HA 0.359 4.907 4.550 -0.003 0.000 0.329 7 Y C 0.531 176.458 175.900 0.045 0.000 1.154 7 Y CA -1.437 56.703 58.100 0.066 0.000 1.192 7 Y CB 0.924 39.425 38.460 0.068 0.000 1.275 7 Y HN -0.362 nan 8.280 nan 0.000 0.491 8 V N 2.213 122.246 119.914 0.198 0.000 2.694 8 V HA 0.331 4.449 4.120 -0.003 0.000 0.306 8 V C 0.772 176.924 176.094 0.097 0.000 1.054 8 V CA 1.040 63.405 62.300 0.109 0.000 1.161 8 V CB -0.159 31.716 31.823 0.086 0.000 0.916 8 V HN 1.083 nan 8.190 nan 0.000 0.490 9 G N 4.956 113.790 108.800 0.058 0.000 2.660 9 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.215 9 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.215 9 G C -0.604 174.310 174.900 0.023 0.000 1.345 9 G CA -0.319 44.805 45.100 0.039 0.000 0.877 9 G HN 0.740 nan 8.290 nan 0.000 0.549 10 N N -0.627 118.074 118.700 0.002 0.000 2.443 10 N HA 0.614 5.352 4.740 -0.003 0.000 0.293 10 N C 0.317 175.784 175.510 -0.072 0.000 1.159 10 N CA -0.671 52.353 53.050 -0.042 0.000 0.904 10 N CB 1.346 39.807 38.487 -0.043 0.000 1.214 10 N HN 0.591 nan 8.380 nan 0.000 0.513 11 L N 1.626 122.729 121.223 -0.201 0.000 2.456 11 L HA 0.228 4.566 4.340 -0.003 0.000 0.272 11 L C -1.875 174.887 176.870 -0.180 0.000 1.189 11 L CA -1.314 53.324 54.840 -0.336 0.000 0.846 11 L CB -0.024 41.410 42.059 -1.042 0.000 1.111 11 L HN 0.247 nan 8.230 nan 0.000 0.475 12 P HA 0.081 nan 4.420 nan 0.000 0.266 12 P C -1.081 176.298 177.300 0.131 0.000 1.195 12 P CA 0.079 63.212 63.100 0.055 0.000 0.768 12 P CB 0.503 32.247 31.700 0.072 0.000 0.838 13 K N 2.161 122.592 120.400 0.051 0.000 2.221 13 K HA 0.575 4.893 4.320 -0.003 0.000 0.243 13 K C -0.237 176.325 176.600 -0.064 0.000 0.968 13 K CA -0.864 55.436 56.287 0.022 0.000 0.846 13 K CB 1.516 34.000 32.500 -0.026 0.000 1.141 13 K HN 0.367 nan 8.250 nan 0.000 0.434 14 I N 1.353 121.861 120.570 -0.104 0.000 2.339 14 I HA 0.235 4.403 4.170 -0.003 0.000 0.290 14 I C 0.400 176.367 176.117 -0.251 0.000 0.994 14 I CA -0.571 60.648 61.300 -0.135 0.000 1.191 14 I CB 1.674 39.617 38.000 -0.094 0.000 1.343 14 I HN 0.633 nan 8.210 nan 0.000 0.458 15 G N 7.393 115.947 108.800 -0.410 0.000 2.338 15 G HA2 0.583 4.542 3.960 -0.003 0.000 0.298 15 G HA3 0.583 4.542 3.960 -0.003 0.000 0.298 15 G C -0.462 174.310 174.900 -0.215 0.000 1.140 15 G CA -0.378 44.203 45.100 -0.866 0.000 0.860 15 G HN 0.364 nan 8.290 nan 0.000 0.470 16 I N 1.829 122.406 120.570 0.012 0.000 2.354 16 I HA 0.376 4.544 4.170 -0.003 0.000 0.292 16 I C 0.113 176.436 176.117 0.344 0.000 0.989 16 I CA -0.853 60.558 61.300 0.186 0.000 1.188 16 I CB 1.616 39.687 38.000 0.119 0.000 1.342 16 I HN 0.442 nan 8.210 nan 0.000 0.457 17 R N 7.265 127.935 120.500 0.284 0.000 2.272 17 R HA 0.355 4.693 4.340 -0.003 0.000 0.323 17 R C -2.489 173.862 176.300 0.085 0.000 1.002 17 R CA -1.526 54.689 56.100 0.193 0.000 0.900 17 R CB 1.150 31.557 30.300 0.178 0.000 1.151 17 R HN 0.357 nan 8.270 nan 0.000 0.507 18 P HA 0.034 nan 4.420 nan 0.000 0.284 18 P C -0.400 176.835 177.300 -0.107 0.000 1.343 18 P CA -0.260 62.820 63.100 -0.034 0.000 0.826 18 P CB 1.220 32.901 31.700 -0.032 0.000 0.956 19 T N 2.410 116.859 114.554 -0.175 0.000 2.922 19 T HA 0.725 5.073 4.350 -0.003 0.000 0.285 19 T C 0.050 174.526 174.700 -0.373 0.000 1.005 19 T CA -0.764 61.155 62.100 -0.302 0.000 1.061 19 T CB 1.405 70.007 68.868 -0.445 0.000 1.007 19 T HN 0.386 nan 8.240 nan 0.000 0.502 20 I N 0.082 120.410 120.570 -0.403 0.000 3.102 20 I HA 0.334 4.502 4.170 -0.003 0.000 0.310 20 I C -1.294 174.543 176.117 -0.466 0.000 1.246 20 I CA -1.025 60.053 61.300 -0.370 0.000 0.979 20 I CB 2.366 40.219 38.000 -0.245 0.000 1.267 20 I HN 0.712 nan 8.210 nan 0.000 0.451 21 D N 3.041 123.214 120.400 -0.379 0.000 2.417 21 D HA 0.120 4.758 4.640 -0.003 0.000 0.250 21 D C 0.904 176.993 176.300 -0.352 0.000 1.166 21 D CA 0.562 54.316 54.000 -0.411 0.000 0.881 21 D CB 1.876 42.609 40.800 -0.111 0.000 1.164 21 D HN 0.750 nan 8.370 nan 0.000 0.467 22 G N 4.106 112.592 108.800 -0.522 0.000 2.598 22 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.215 22 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.215 22 G C 0.912 175.832 174.900 0.034 0.000 1.131 22 G CA -0.079 44.920 45.100 -0.170 0.000 0.785 22 G HN 0.442 nan 8.290 nan 0.000 0.539 23 R N 1.119 121.681 120.500 0.103 0.000 2.404 23 R HA 0.266 4.604 4.340 -0.003 0.000 0.315 23 R C 0.566 176.891 176.300 0.042 0.000 1.032 23 R CA 0.134 56.298 56.100 0.106 0.000 0.992 23 R CB 0.462 30.846 30.300 0.140 0.000 0.959 23 R HN 0.278 nan 8.270 nan 0.000 0.428 24 R N 1.921 122.441 120.500 0.033 0.000 2.603 24 R HA 0.278 4.616 4.340 -0.003 0.000 0.231 24 R C 0.094 176.403 176.300 0.014 0.000 1.263 24 R CA -0.950 55.157 56.100 0.013 0.000 1.102 24 R CB 0.504 30.808 30.300 0.006 0.000 1.527 24 R HN 0.440 nan 8.270 nan 0.000 0.554 25 K N -0.178 120.226 120.400 0.006 0.000 3.071 25 K HA -0.244 4.074 4.320 -0.003 0.000 0.265 25 K C 0.254 176.859 176.600 0.008 0.000 1.060 25 K CA 0.869 57.160 56.287 0.006 0.000 0.767 25 K CB -1.430 31.076 32.500 0.009 0.000 1.241 25 K HN 1.109 nan 8.250 nan 0.000 0.486 26 G N -1.530 107.273 108.800 0.005 0.000 2.467 26 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.103 26 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.103 26 G C 0.639 175.542 174.900 0.004 0.000 1.456 26 G CA -0.187 44.918 45.100 0.007 0.000 1.071 26 G HN -0.020 nan 8.290 nan 0.000 0.307 27 V N 2.042 121.963 119.914 0.013 0.000 2.223 27 V HA -0.096 4.022 4.120 -0.003 0.000 0.244 27 V C 2.741 178.825 176.094 -0.016 0.000 1.045 27 V CA 2.840 65.145 62.300 0.009 0.000 1.000 27 V CB -0.735 31.108 31.823 0.033 0.000 0.635 27 V HN 0.492 nan 8.190 nan 0.000 0.445 28 R N 0.082 120.568 120.500 -0.024 0.000 2.096 28 R HA -0.247 4.091 4.340 -0.003 0.000 0.240 28 R C 2.284 178.555 176.300 -0.048 0.000 1.139 28 R CA 2.190 58.259 56.100 -0.051 0.000 0.952 28 R CB -0.258 30.008 30.300 -0.056 0.000 0.854 28 R HN 0.574 nan 8.270 nan 0.000 0.436 29 E N 0.086 120.266 120.200 -0.032 0.000 2.118 29 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 29 E C 1.885 178.465 176.600 -0.034 0.000 0.992 29 E CA 1.832 58.214 56.400 -0.031 0.000 0.804 29 E CB -0.080 29.608 29.700 -0.020 0.000 0.741 29 E HN 0.483 nan 8.360 nan 0.000 0.458 30 S N -0.581 115.101 115.700 -0.031 0.000 2.561 30 S HA 0.022 4.490 4.470 -0.003 0.000 0.225 30 S C 1.506 176.076 174.600 -0.050 0.000 0.977 30 S CA 0.442 58.622 58.200 -0.033 0.000 0.926 30 S CB 0.044 63.230 63.200 -0.022 0.000 0.769 30 S HN 0.188 nan 8.310 nan 0.000 0.533 31 L N 0.009 121.195 121.223 -0.062 0.000 2.817 31 L HA 0.330 4.668 4.340 -0.003 0.000 0.248 31 L C 2.239 179.051 176.870 -0.097 0.000 1.133 31 L CA -0.041 54.746 54.840 -0.088 0.000 0.935 31 L CB 0.004 42.005 42.059 -0.097 0.000 1.266 31 L HN 0.108 nan 8.230 nan 0.000 0.535 32 E N 1.019 121.171 120.200 -0.079 0.000 2.049 32 E HA -0.319 4.029 4.350 -0.003 0.000 0.198 32 E C 1.730 178.286 176.600 -0.073 0.000 1.007 32 E CA 1.783 58.138 56.400 -0.075 0.000 0.809 32 E CB 0.097 29.763 29.700 -0.057 0.000 0.749 32 E HN 0.512 nan 8.360 nan 0.000 0.450 33 E N -0.097 120.063 120.200 -0.065 0.000 2.072 33 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 33 E C 1.993 178.545 176.600 -0.080 0.000 0.985 33 E CA 1.538 57.902 56.400 -0.061 0.000 0.801 33 E CB 0.106 29.776 29.700 -0.049 0.000 0.750 33 E HN 0.113 nan 8.360 nan 0.000 0.452 34 T N 0.023 114.513 114.554 -0.106 0.000 2.746 34 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 34 T C 1.853 176.447 174.700 -0.177 0.000 1.039 34 T CA 1.726 63.734 62.100 -0.154 0.000 1.142 34 T CB -0.409 68.343 68.868 -0.193 0.000 0.866 34 T HN 0.230 nan 8.240 nan 0.000 0.444 35 T N 1.780 116.238 114.554 -0.160 0.000 2.737 35 T HA -0.023 4.325 4.350 -0.003 0.000 0.265 35 T C 1.967 176.603 174.700 -0.106 0.000 1.038 35 T CA 1.118 63.122 62.100 -0.160 0.000 1.144 35 T CB -0.319 68.456 68.868 -0.155 0.000 0.866 35 T HN 0.137 nan 8.240 nan 0.000 0.434 36 M N 1.895 121.449 119.600 -0.078 0.000 2.175 36 M HA 0.032 4.510 4.480 -0.003 0.000 0.264 36 M C 1.707 177.991 176.300 -0.027 0.000 1.063 36 M CA 1.407 56.682 55.300 -0.041 0.000 1.119 36 M CB -0.874 31.706 32.600 -0.034 0.000 1.377 36 M HN 0.197 nan 8.290 nan 0.000 0.415 37 N N -0.938 117.736 118.700 -0.043 0.000 2.244 37 N HA -0.146 4.592 4.740 -0.003 0.000 0.183 37 N C 1.746 177.255 175.510 -0.002 0.000 1.016 37 N CA 1.281 54.316 53.050 -0.025 0.000 0.866 37 N CB -0.152 38.310 38.487 -0.041 0.000 0.980 37 N HN 0.421 nan 8.380 nan 0.000 0.430 38 M N 0.730 120.309 119.600 -0.035 0.000 2.132 38 M HA -0.102 4.376 4.480 -0.003 0.000 0.263 38 M C 2.133 178.502 176.300 0.116 0.000 1.065 38 M CA 1.168 56.474 55.300 0.010 0.000 1.122 38 M CB 0.022 32.527 32.600 -0.158 0.000 1.365 38 M HN 0.189 nan 8.290 nan 0.000 0.411 39 A N 0.373 123.230 122.820 0.062 0.000 1.898 39 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 39 A C 2.010 179.643 177.584 0.083 0.000 1.181 39 A CA 1.741 53.832 52.037 0.090 0.000 0.620 39 A CB -0.517 18.519 19.000 0.060 0.000 0.819 39 A HN 0.506 nan 8.150 nan 0.000 0.442 40 K N -0.250 120.183 120.400 0.055 0.000 2.148 40 K HA -0.013 4.306 4.320 -0.003 0.000 0.204 40 K C 2.226 178.856 176.600 0.049 0.000 1.050 40 K CA 0.973 57.284 56.287 0.040 0.000 0.942 40 K CB -0.275 32.238 32.500 0.023 0.000 0.724 40 K HN 0.444 nan 8.250 nan 0.000 0.446 41 A N 0.978 123.847 122.820 0.082 0.000 1.930 41 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 41 A C 2.335 179.968 177.584 0.082 0.000 1.175 41 A CA 1.212 53.305 52.037 0.094 0.000 0.627 41 A CB -0.504 18.590 19.000 0.157 0.000 0.815 41 A HN 0.058 nan 8.150 nan 0.000 0.443 42 V N -0.160 119.828 119.914 0.124 0.000 2.358 42 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 42 V C 3.042 179.146 176.094 0.015 0.000 1.047 42 V CA 1.802 64.148 62.300 0.077 0.000 1.035 42 V CB -1.181 30.735 31.823 0.155 0.000 0.658 42 V HN 0.605 nan 8.190 nan 0.000 0.452 43 A N -0.041 122.790 122.820 0.019 0.000 1.877 43 A HA -0.281 4.038 4.320 -0.003 0.000 0.216 43 A C 2.351 179.904 177.584 -0.051 0.000 1.186 43 A CA 2.275 54.298 52.037 -0.023 0.000 0.620 43 A CB -0.511 18.483 19.000 -0.011 0.000 0.822 43 A HN 0.523 nan 8.150 nan 0.000 0.443 44 K N -0.696 119.686 120.400 -0.030 0.000 2.057 44 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 44 K C 1.955 178.517 176.600 -0.063 0.000 1.049 44 K CA 1.635 57.898 56.287 -0.041 0.000 0.931 44 K CB -0.327 32.164 32.500 -0.015 0.000 0.714 44 K HN 0.337 nan 8.250 nan 0.000 0.440 45 L N 1.596 122.786 121.223 -0.055 0.000 2.012 45 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 45 L C 2.024 178.824 176.870 -0.116 0.000 1.073 45 L CA 1.601 56.395 54.840 -0.075 0.000 0.748 45 L CB -0.356 41.656 42.059 -0.079 0.000 0.891 45 L HN 0.232 nan 8.230 nan 0.000 0.431 46 L N -0.890 120.256 121.223 -0.130 0.000 2.056 46 L HA -0.185 4.154 4.340 -0.003 0.000 0.207 46 L C 2.477 179.167 176.870 -0.301 0.000 1.078 46 L CA 1.395 56.122 54.840 -0.189 0.000 0.749 46 L CB -0.689 41.275 42.059 -0.158 0.000 0.901 46 L HN 0.343 nan 8.230 nan 0.000 0.433 47 E N 0.233 120.273 120.200 -0.266 0.000 2.204 47 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 47 E C 1.615 177.961 176.600 -0.424 0.000 0.990 47 E CA 1.054 57.247 56.400 -0.345 0.000 0.821 47 E CB 0.067 29.645 29.700 -0.204 0.000 0.750 47 E HN 0.564 nan 8.360 nan 0.000 0.477 48 E N -0.322 119.722 120.200 -0.259 0.000 2.474 48 E HA 0.087 4.435 4.350 -0.003 0.000 0.195 48 E C 0.896 177.466 176.600 -0.051 0.000 1.039 48 E CA 0.012 56.342 56.400 -0.117 0.000 0.881 48 E CB 0.404 30.088 29.700 -0.028 0.000 0.970 48 E HN 0.165 nan 8.360 nan 0.000 0.486 49 N N 0.044 118.619 118.700 -0.209 0.000 2.129 49 N HA 0.081 4.819 4.740 -0.003 0.000 0.222 49 N C -0.646 174.801 175.510 -0.106 0.000 1.303 49 N CA 0.253 53.281 53.050 -0.037 0.000 0.897 49 N CB 2.162 40.623 38.487 -0.045 0.000 1.093 49 N HN -0.125 nan 8.380 nan 0.000 0.501 50 V N 2.282 121.914 119.914 -0.469 0.000 2.444 50 V HA 0.509 4.627 4.120 -0.003 0.000 0.294 50 V C -1.105 174.537 176.094 -0.753 0.000 1.022 50 V CA -0.540 61.526 62.300 -0.391 0.000 0.850 50 V CB 1.098 32.726 31.823 -0.325 0.000 0.992 50 V HN -0.075 nan 8.190 nan 0.000 0.426 51 F N 2.708 122.536 119.950 -0.203 0.000 2.563 51 F HA 0.628 5.153 4.527 -0.003 0.000 0.316 51 F C 0.087 175.769 175.800 -0.197 0.000 1.076 51 F CA -1.075 56.769 58.000 -0.260 0.000 0.921 51 F CB 1.292 40.184 39.000 -0.179 0.000 1.209 51 F HN 0.345 nan 8.300 nan 0.000 0.462 52 Y N 0.418 120.753 120.300 0.058 0.000 2.296 52 Y HA -0.036 4.512 4.550 -0.004 0.000 0.343 52 Y C 1.559 177.497 175.900 0.064 0.000 1.292 52 Y CA -0.484 57.631 58.100 0.026 0.000 1.490 52 Y CB 0.300 38.712 38.460 -0.079 0.000 1.359 52 Y HN 0.712 nan 8.280 nan 0.000 0.599 53 Y N 0.248 120.719 120.300 0.285 0.000 2.465 53 Y HA -0.225 4.323 4.550 -0.004 0.000 0.289 53 Y C 1.348 177.482 175.900 0.389 0.000 1.150 53 Y CA 1.039 59.302 58.100 0.271 0.000 1.293 53 Y CB -0.535 38.095 38.460 0.283 0.000 0.977 53 Y HN 0.545 nan 8.280 nan 0.000 0.556 54 N N 0.212 118.817 118.700 -0.158 0.000 2.270 54 N HA 0.173 4.911 4.740 -0.003 0.000 0.198 54 N C 1.413 176.759 175.510 -0.273 0.000 1.117 54 N CA 0.557 53.583 53.050 -0.041 0.000 0.845 54 N CB 0.226 38.547 38.487 -0.278 0.000 0.980 54 N HN 0.595 nan 8.380 nan 0.000 0.486 55 G N -0.286 108.158 108.800 -0.593 0.000 2.195 55 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.246 55 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.246 55 G C -0.229 174.432 174.900 -0.398 0.000 0.984 55 G CA 0.031 44.387 45.100 -1.240 0.000 0.633 55 G HN 0.490 nan 8.290 nan 0.000 0.525 56 Q N 1.082 120.818 119.800 -0.107 0.000 2.352 56 Q HA 0.368 4.706 4.340 -0.003 0.000 0.260 56 Q C -2.353 173.696 176.000 0.082 0.000 0.976 56 Q CA -1.533 54.303 55.803 0.056 0.000 0.881 56 Q CB 0.868 29.683 28.738 0.128 0.000 1.235 56 Q HN 0.208 nan 8.270 nan 0.000 0.419 57 P HA -0.063 nan 4.420 nan 0.000 0.268 57 P C -0.557 176.414 177.300 -0.548 0.000 1.205 57 P CA -0.095 62.755 63.100 -0.417 0.000 0.771 57 P CB 0.556 32.078 31.700 -0.298 0.000 0.858 58 V N 3.338 122.734 119.914 -0.863 0.000 2.901 58 V HA -0.041 4.078 4.120 -0.003 0.000 0.307 58 V C 0.241 176.095 176.094 -0.401 0.000 1.084 58 V CA 0.527 62.228 62.300 -0.998 0.000 1.184 58 V CB 0.003 31.384 31.823 -0.736 0.000 0.941 58 V HN 0.490 nan 8.190 nan 0.000 0.493 59 E N 4.902 125.031 120.200 -0.118 0.000 2.175 59 E HA 0.428 4.776 4.350 -0.003 0.000 0.278 59 E C -0.981 175.588 176.600 -0.050 0.000 0.969 59 E CA -0.591 55.795 56.400 -0.023 0.000 0.796 59 E CB 1.511 31.263 29.700 0.087 0.000 1.104 59 E HN 0.736 nan 8.360 nan 0.000 0.395 60 C N 2.337 121.594 119.300 -0.073 0.000 2.435 60 C HA 0.593 5.051 4.460 -0.003 0.000 0.333 60 C C -0.138 174.806 174.990 -0.077 0.000 1.202 60 C CA -0.717 58.248 59.018 -0.088 0.000 1.830 60 C CB 0.921 28.614 27.740 -0.078 0.000 2.326 60 C HN 0.460 nan 8.230 nan 0.000 0.507 61 V N 3.612 123.446 119.914 -0.134 0.000 2.444 61 V HA 0.456 4.574 4.120 -0.003 0.000 0.294 61 V C -0.231 175.843 176.094 -0.034 0.000 1.022 61 V CA -0.156 62.087 62.300 -0.095 0.000 0.850 61 V CB 1.297 33.020 31.823 -0.167 0.000 0.992 61 V HN 0.701 nan 8.190 nan 0.000 0.426 62 I N 3.589 124.214 120.570 0.092 0.000 2.437 62 I HA 0.614 4.782 4.170 -0.003 0.000 0.298 62 I C 0.925 177.201 176.117 0.265 0.000 0.984 62 I CA -0.574 60.830 61.300 0.173 0.000 1.214 62 I CB 1.731 39.788 38.000 0.095 0.000 1.365 62 I HN 0.696 nan 8.210 nan 0.000 0.469 63 A N 4.151 127.153 122.820 0.303 0.000 2.520 63 A HA -0.001 4.317 4.320 -0.003 0.000 0.235 63 A C 0.900 178.525 177.584 0.069 0.000 1.065 63 A CA -0.073 52.047 52.037 0.137 0.000 0.764 63 A CB 0.045 19.039 19.000 -0.010 0.000 1.002 63 A HN 0.822 nan 8.150 nan 0.000 0.502 64 D N -0.246 120.172 120.400 0.031 0.000 2.219 64 D HA -0.024 4.614 4.640 -0.003 0.000 0.205 64 D C 1.055 177.352 176.300 -0.004 0.000 0.970 64 D CA 2.036 56.047 54.000 0.017 0.000 0.851 64 D CB -0.045 40.759 40.800 0.008 0.000 0.943 64 D HN 0.805 nan 8.370 nan 0.000 0.488 65 T N -3.016 111.524 114.554 -0.023 0.000 2.841 65 T HA 0.425 4.773 4.350 -0.003 0.000 0.296 65 T C -0.059 174.611 174.700 -0.051 0.000 1.166 65 T CA -0.935 61.143 62.100 -0.036 0.000 1.007 65 T CB 1.530 70.372 68.868 -0.044 0.000 1.253 65 T HN -0.077 nan 8.240 nan 0.000 0.511 66 C N 0.994 120.256 119.300 -0.065 0.000 2.656 66 C HA 0.482 4.940 4.460 -0.003 0.000 0.391 66 C C 0.639 175.563 174.990 -0.110 0.000 1.300 66 C CA -0.561 58.403 59.018 -0.090 0.000 2.302 66 C CB -0.990 26.685 27.740 -0.108 0.000 2.655 66 C HN 0.717 nan 8.230 nan 0.000 0.656 67 I N 2.453 122.941 120.570 -0.137 0.000 2.330 67 I HA 0.325 4.493 4.170 -0.003 0.000 0.286 67 I C 1.134 177.122 176.117 -0.214 0.000 1.025 67 I CA 0.485 61.695 61.300 -0.150 0.000 1.197 67 I CB 0.857 38.778 38.000 -0.132 0.000 1.358 67 I HN 0.937 nan 8.210 nan 0.000 0.467 68 G N 3.952 112.631 108.800 -0.201 0.000 3.192 68 G HA2 0.543 4.501 3.960 -0.003 0.000 0.239 68 G HA3 0.543 4.501 3.960 -0.003 0.000 0.239 68 G C 0.361 175.130 174.900 -0.219 0.000 1.084 68 G CA 0.206 45.133 45.100 -0.288 0.000 0.784 68 G HN 0.729 nan 8.290 nan 0.000 0.540 69 G N -1.228 107.506 108.800 -0.111 0.000 2.619 69 G HA2 0.368 4.326 3.960 -0.003 0.000 0.305 69 G HA3 0.368 4.326 3.960 -0.003 0.000 0.305 69 G C 0.209 175.092 174.900 -0.029 0.000 1.330 69 G CA 0.395 45.481 45.100 -0.023 0.000 0.789 69 G HN 0.244 nan 8.290 nan 0.000 0.487 70 V N 0.051 119.963 119.914 -0.004 0.000 2.427 70 V HA -0.045 4.073 4.120 -0.003 0.000 0.248 70 V C 2.803 178.882 176.094 -0.026 0.000 1.051 70 V CA 3.060 65.351 62.300 -0.015 0.000 1.048 70 V CB -0.289 31.532 31.823 -0.004 0.000 0.666 70 V HN 0.716 nan 8.190 nan 0.000 0.456 71 K N 0.792 121.178 120.400 -0.022 0.000 2.026 71 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 71 K C 1.950 178.523 176.600 -0.044 0.000 1.048 71 K CA 2.353 58.624 56.287 -0.027 0.000 0.929 71 K CB -0.446 32.042 32.500 -0.020 0.000 0.713 71 K HN 0.634 nan 8.250 nan 0.000 0.439 72 E N -0.542 119.626 120.200 -0.054 0.000 2.150 72 E HA -0.081 4.267 4.350 -0.003 0.000 0.193 72 E C 1.875 178.417 176.600 -0.097 0.000 0.985 72 E CA 0.872 57.228 56.400 -0.074 0.000 0.814 72 E CB -0.114 29.538 29.700 -0.080 0.000 0.752 72 E HN 0.453 nan 8.360 nan 0.000 0.466 73 A N 1.396 124.164 122.820 -0.086 0.000 1.898 73 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 73 A C 2.375 179.898 177.584 -0.102 0.000 1.181 73 A CA 1.465 53.445 52.037 -0.095 0.000 0.620 73 A CB -0.541 18.423 19.000 -0.061 0.000 0.819 73 A HN 0.285 nan 8.150 nan 0.000 0.442 74 A N -0.021 122.756 122.820 -0.072 0.000 1.930 74 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 74 A C 1.890 179.427 177.584 -0.079 0.000 1.175 74 A CA 1.572 53.573 52.037 -0.060 0.000 0.627 74 A CB -0.479 18.500 19.000 -0.035 0.000 0.815 74 A HN 0.641 nan 8.150 nan 0.000 0.443 75 E N -0.192 119.955 120.200 -0.087 0.000 2.106 75 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 75 E C 2.276 178.782 176.600 -0.157 0.000 0.984 75 E CA 0.796 57.143 56.400 -0.090 0.000 0.806 75 E CB -0.259 29.399 29.700 -0.071 0.000 0.750 75 E HN 0.623 nan 8.360 nan 0.000 0.458 76 A N 1.660 124.329 122.820 -0.252 0.000 1.898 76 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 76 A C 2.418 179.624 177.584 -0.631 0.000 1.181 76 A CA 1.536 53.252 52.037 -0.535 0.000 0.620 76 A CB -0.570 18.072 19.000 -0.598 0.000 0.819 76 A HN 0.280 nan 8.150 nan 0.000 0.442 77 A N -0.180 122.442 122.820 -0.329 0.000 1.933 77 A HA -0.157 4.161 4.320 -0.003 0.000 0.218 77 A C 1.980 179.539 177.584 -0.041 0.000 1.175 77 A CA 2.203 54.151 52.037 -0.148 0.000 0.628 77 A CB -0.448 18.519 19.000 -0.055 0.000 0.814 77 A HN 0.556 nan 8.150 nan 0.000 0.444 78 E N 0.380 120.550 120.200 -0.051 0.000 2.047 78 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 78 E C 1.999 178.624 176.600 0.041 0.000 0.987 78 E CA 1.897 58.299 56.400 0.003 0.000 0.799 78 E CB -0.286 29.408 29.700 -0.009 0.000 0.752 78 E HN 0.586 nan 8.360 nan 0.000 0.449 79 K N -0.585 119.827 120.400 0.020 0.000 2.026 79 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 79 K C 2.201 178.976 176.600 0.290 0.000 1.048 79 K CA 1.566 57.923 56.287 0.117 0.000 0.929 79 K CB -0.410 32.152 32.500 0.103 0.000 0.713 79 K HN 0.241 nan 8.250 nan 0.000 0.439 80 F N 0.591 120.562 119.950 0.034 0.000 2.134 80 F HA -0.192 4.332 4.527 -0.004 0.000 0.299 80 F C 2.548 178.374 175.800 0.042 0.000 1.097 80 F CA 0.244 58.269 58.000 0.041 0.000 1.264 80 F CB -0.179 38.851 39.000 0.050 0.000 1.001 80 F HN 0.222 nan 8.300 nan 0.000 0.479 81 A N 0.483 123.447 122.820 0.240 0.000 1.933 81 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 81 A C 2.127 179.777 177.584 0.109 0.000 1.175 81 A CA 1.657 53.783 52.037 0.147 0.000 0.628 81 A CB -0.787 18.279 19.000 0.110 0.000 0.814 81 A HN 0.339 nan 8.150 nan 0.000 0.444 82 R N 0.067 120.631 120.500 0.107 0.000 2.092 82 R HA -0.088 4.250 4.340 -0.003 0.000 0.231 82 R C 1.232 177.576 176.300 0.073 0.000 1.119 82 R CA 1.588 57.736 56.100 0.079 0.000 0.970 82 R CB -0.152 30.191 30.300 0.071 0.000 0.864 82 R HN 0.601 nan 8.270 nan 0.000 0.440 83 E N -0.707 119.548 120.200 0.092 0.000 2.479 83 E HA 0.100 4.448 4.350 -0.003 0.000 0.193 83 E C 0.248 176.871 176.600 0.037 0.000 1.049 83 E CA 0.446 56.883 56.400 0.061 0.000 0.870 83 E CB 0.841 30.581 29.700 0.067 0.000 0.944 83 E HN 0.583 nan 8.360 nan 0.000 0.492 84 G N 1.876 110.704 108.800 0.048 0.000 2.256 84 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.272 84 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.272 84 G C 0.184 175.090 174.900 0.012 0.000 1.076 84 G CA -0.011 45.108 45.100 0.031 0.000 0.882 84 G HN 0.154 nan 8.290 nan 0.000 0.497 85 V N -0.165 119.753 119.914 0.007 0.000 2.555 85 V HA 0.581 4.699 4.120 -0.003 0.000 0.286 85 V C 1.514 177.612 176.094 0.006 0.000 1.044 85 V CA 1.191 63.455 62.300 -0.060 0.000 1.026 85 V CB 1.550 33.255 31.823 -0.197 0.000 0.981 85 V HN 0.776 nan 8.190 nan 0.000 0.480 86 G N 3.639 112.436 108.800 -0.005 0.000 3.274 86 G HA2 0.411 4.369 3.960 -0.003 0.000 0.250 86 G HA3 0.411 4.369 3.960 -0.003 0.000 0.250 86 G C -0.183 174.725 174.900 0.013 0.000 1.024 86 G CA 0.139 45.252 45.100 0.021 0.000 0.840 86 G HN 0.512 nan 8.290 nan 0.000 0.522 87 V N 0.509 120.421 119.914 -0.004 0.000 2.932 87 V HA 0.699 4.817 4.120 -0.003 0.000 0.307 87 V C -0.826 175.313 176.094 0.075 0.000 1.147 87 V CA -0.869 61.442 62.300 0.018 0.000 0.951 87 V CB 1.952 33.723 31.823 -0.087 0.000 1.031 87 V HN 0.227 nan 8.190 nan 0.000 0.426 88 S N 4.878 120.701 115.700 0.205 0.000 2.521 88 S HA 0.854 5.322 4.470 -0.003 0.000 0.295 88 S C -1.216 173.530 174.600 0.243 0.000 1.098 88 S CA -0.530 57.800 58.200 0.216 0.000 0.999 88 S CB 1.448 64.808 63.200 0.266 0.000 1.034 88 S HN 0.585 nan 8.310 nan 0.000 0.483 89 I N 3.212 123.904 120.570 0.204 0.000 2.478 89 I HA 0.310 4.479 4.170 -0.003 0.000 0.287 89 I C -0.338 175.888 176.117 0.182 0.000 1.042 89 I CA -0.481 60.913 61.300 0.156 0.000 1.067 89 I CB 2.481 40.583 38.000 0.170 0.000 1.233 89 I HN 0.579 nan 8.210 nan 0.000 0.431 90 T N 5.886 120.542 114.554 0.171 0.000 2.837 90 T HA 0.574 4.922 4.350 -0.003 0.000 0.285 90 T C -0.290 174.529 174.700 0.198 0.000 0.984 90 T CA -0.500 61.714 62.100 0.191 0.000 1.049 90 T CB 1.635 70.644 68.868 0.235 0.000 0.947 90 T HN 0.437 nan 8.240 nan 0.000 0.472 91 V N 0.411 120.404 119.914 0.132 0.000 2.789 91 V HA 0.994 5.112 4.120 -0.003 0.000 0.311 91 V C -0.519 175.526 176.094 -0.081 0.000 1.073 91 V CA -0.532 61.808 62.300 0.066 0.000 0.921 91 V CB 1.959 33.847 31.823 0.109 0.000 1.009 91 V HN 0.901 nan 8.190 nan 0.000 0.426 92 T N 3.862 118.309 114.554 -0.179 0.000 2.977 92 T HA 0.651 4.999 4.350 -0.003 0.000 0.345 92 T C -2.892 171.683 174.700 -0.209 0.000 1.562 92 T CA -0.177 61.789 62.100 -0.224 0.000 1.090 92 T CB 2.630 71.319 68.868 -0.298 0.000 1.383 92 T HN 0.689 nan 8.240 nan 0.000 0.484 93 P HA 0.318 nan 4.420 nan 0.000 0.291 93 P C 0.322 177.614 177.300 -0.013 0.000 1.341 93 P CA 0.055 63.083 63.100 -0.120 0.000 0.999 93 P CB -0.186 31.299 31.700 -0.358 0.000 1.501 94 C N -3.324 115.943 119.300 -0.055 0.000 3.235 94 C HA 0.641 5.099 4.460 -0.003 0.000 0.351 94 C C -0.207 174.813 174.990 0.050 0.000 1.520 94 C CA -1.311 57.715 59.018 0.014 0.000 1.474 94 C CB 0.772 28.489 27.740 -0.039 0.000 2.019 94 C HN 0.289 nan 8.230 nan 0.000 0.446 95 W N 1.097 122.372 121.300 -0.042 0.000 2.238 95 W HA 0.559 5.215 4.660 -0.007 0.000 0.321 95 W C -1.088 175.346 176.519 -0.142 0.000 1.293 95 W CA 0.013 57.364 57.345 0.009 0.000 1.204 95 W CB 1.178 30.683 29.460 0.075 0.000 1.167 95 W HN 0.888 nan 8.180 nan 0.000 0.553 96 C N 5.140 123.698 119.300 -1.237 0.000 2.994 96 C HA 0.282 4.740 4.460 -0.003 0.000 0.304 96 C C -0.310 173.993 174.990 -1.145 0.000 1.273 96 C CA -0.747 57.535 59.018 -1.227 0.000 1.537 96 C CB 1.197 28.140 27.740 -1.327 0.000 2.001 96 C HN 0.551 nan 8.230 nan 0.000 0.471 97 Y N 2.317 122.270 120.300 -0.578 0.000 3.028 97 Y HA 0.319 4.867 4.550 -0.004 0.000 0.381 97 Y C 1.591 177.394 175.900 -0.162 0.000 1.139 97 Y CA 0.362 58.274 58.100 -0.313 0.000 2.013 97 Y CB -1.381 37.010 38.460 -0.116 0.000 2.146 97 Y HN 1.101 nan 8.280 nan 0.000 0.412 98 G N 1.562 110.339 108.800 -0.038 0.000 2.679 98 G HA2 -0.521 3.437 3.960 -0.003 0.000 0.373 98 G HA3 -0.521 3.437 3.960 -0.003 0.000 0.373 98 G C 1.710 176.582 174.900 -0.047 0.000 1.114 98 G CA 2.427 47.506 45.100 -0.034 0.000 0.898 98 G HN 0.553 nan 8.290 nan 0.000 0.648 99 T N -1.335 113.182 114.554 -0.062 0.000 2.849 99 T HA -0.053 4.295 4.350 -0.003 0.000 0.270 99 T C 1.949 176.622 174.700 -0.044 0.000 1.066 99 T CA 2.169 64.217 62.100 -0.088 0.000 1.130 99 T CB -0.354 68.474 68.868 -0.067 0.000 0.864 99 T HN 0.718 nan 8.240 nan 0.000 0.481 100 E N 1.086 121.289 120.200 0.005 0.000 2.268 100 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 100 E C 2.110 178.705 176.600 -0.008 0.000 0.995 100 E CA 1.489 57.901 56.400 0.020 0.000 0.836 100 E CB -0.131 29.623 29.700 0.088 0.000 0.763 100 E HN 0.872 nan 8.360 nan 0.000 0.491 101 T N -2.528 112.017 114.554 -0.015 0.000 3.044 101 T HA 0.254 4.602 4.350 -0.003 0.000 0.260 101 T C 0.696 175.407 174.700 0.017 0.000 1.019 101 T CA -0.350 61.736 62.100 -0.024 0.000 0.921 101 T CB 0.078 68.909 68.868 -0.063 0.000 1.053 101 T HN -0.134 nan 8.240 nan 0.000 0.533 102 M N 2.636 122.222 119.600 -0.024 0.000 2.245 102 M HA 0.216 4.694 4.480 -0.003 0.000 0.330 102 M C 0.099 176.440 176.300 0.068 0.000 1.098 102 M CA -0.127 55.151 55.300 -0.037 0.000 1.172 102 M CB 0.319 32.752 32.600 -0.279 0.000 1.467 102 M HN 0.053 nan 8.290 nan 0.000 0.454 103 D N 2.727 123.263 120.400 0.227 0.000 2.339 103 D HA 0.139 4.777 4.640 -0.003 0.000 0.241 103 D C 0.117 176.543 176.300 0.209 0.000 1.183 103 D CA -0.122 54.001 54.000 0.205 0.000 0.859 103 D CB 0.838 41.791 40.800 0.256 0.000 1.067 103 D HN 0.446 nan 8.370 nan 0.000 0.484 104 M N 1.778 121.442 119.600 0.108 0.000 2.494 104 M HA 0.041 4.519 4.480 -0.003 0.000 0.232 104 M C 0.238 176.571 176.300 0.054 0.000 1.137 104 M CA -0.082 55.264 55.300 0.077 0.000 1.012 104 M CB -0.568 32.050 32.600 0.030 0.000 1.567 104 M HN 0.307 nan 8.290 nan 0.000 0.486 105 D N 3.294 123.739 120.400 0.075 0.000 2.346 105 D HA 0.082 4.721 4.640 -0.003 0.000 0.260 105 D C -1.578 174.693 176.300 -0.049 0.000 1.252 105 D CA -1.506 52.516 54.000 0.036 0.000 0.895 105 D CB 1.468 42.335 40.800 0.112 0.000 1.097 105 D HN 0.124 nan 8.370 nan 0.000 0.489 106 P HA -0.030 nan 4.420 nan 0.000 0.241 106 P C 0.034 177.134 177.300 -0.335 0.000 1.191 106 P CA 0.563 63.479 63.100 -0.307 0.000 0.771 106 P CB 0.052 31.517 31.700 -0.391 0.000 0.929 107 H N 0.268 119.376 119.070 0.063 0.000 2.519 107 H HA 0.330 4.886 4.556 -0.001 0.000 0.289 107 H C 0.895 176.257 175.328 0.056 0.000 1.040 107 H CA -0.385 55.693 56.048 0.049 0.000 1.165 107 H CB -0.337 29.450 29.762 0.041 0.000 1.462 107 H HN 0.231 nan 8.280 nan 0.000 0.555 108 I N -3.517 117.126 120.570 0.121 0.000 2.722 108 I HA 0.541 4.709 4.170 -0.003 0.000 0.295 108 I C -3.146 173.044 176.117 0.122 0.000 1.161 108 I CA -3.060 58.310 61.300 0.116 0.000 1.032 108 I CB 2.960 41.038 38.000 0.130 0.000 1.244 108 I HN -0.302 nan 8.210 nan 0.000 0.421 109 P HA 0.182 nan 4.420 nan 0.000 0.268 109 P C -1.482 176.055 177.300 0.395 0.000 1.204 109 P CA -0.010 63.219 63.100 0.215 0.000 0.768 109 P CB 0.443 32.153 31.700 0.017 0.000 0.842 110 K N 1.398 122.042 120.400 0.408 0.000 2.469 110 K HA 0.915 5.233 4.320 -0.003 0.000 0.254 110 K C -1.539 174.934 176.600 -0.212 0.000 0.939 110 K CA -1.169 55.228 56.287 0.184 0.000 0.812 110 K CB 2.548 35.038 32.500 -0.016 0.000 1.301 110 K HN 0.309 nan 8.250 nan 0.000 0.433 111 A N 1.477 123.994 122.820 -0.504 0.000 2.515 111 A HA 0.749 5.067 4.320 -0.003 0.000 0.296 111 A C -1.393 176.069 177.584 -0.202 0.000 1.094 111 A CA -0.830 50.835 52.037 -0.619 0.000 0.718 111 A CB 2.032 20.197 19.000 -1.392 0.000 1.307 111 A HN 0.392 nan 8.150 nan 0.000 0.408 112 V N 0.418 120.304 119.914 -0.047 0.000 2.577 112 V HA 0.502 4.620 4.120 -0.003 0.000 0.303 112 V C -1.482 174.769 176.094 0.262 0.000 1.042 112 V CA -0.276 62.100 62.300 0.126 0.000 0.872 112 V CB 1.728 33.629 31.823 0.131 0.000 0.998 112 V HN 0.919 nan 8.190 nan 0.000 0.423 113 W N 4.416 125.780 121.300 0.106 0.000 2.362 113 W HA 0.779 5.436 4.660 -0.004 0.000 0.316 113 W C 0.214 176.855 176.519 0.202 0.000 1.024 113 W CA -1.390 56.038 57.345 0.139 0.000 1.270 113 W CB 1.504 31.030 29.460 0.111 0.000 1.273 113 W HN 0.714 nan 8.180 nan 0.000 0.424 114 G N 5.612 114.536 108.800 0.207 0.000 2.347 114 G HA2 0.353 4.311 3.960 -0.003 0.000 0.314 114 G HA3 0.353 4.311 3.960 -0.003 0.000 0.314 114 G C -1.296 173.601 174.900 -0.005 0.000 1.126 114 G CA -0.763 44.381 45.100 0.073 0.000 0.929 114 G HN 0.505 nan 8.290 nan 0.000 0.441 115 F N 3.115 122.814 119.950 -0.420 0.000 2.607 115 F HA 0.082 4.607 4.527 -0.004 0.000 0.374 115 F C 0.829 176.666 175.800 0.062 0.000 1.104 115 F CA -0.325 57.495 58.000 -0.301 0.000 1.296 115 F CB 0.873 39.671 39.000 -0.338 0.000 1.085 115 F HN 0.425 nan 8.300 nan 0.000 0.584 116 N N 4.473 122.912 118.700 -0.435 0.000 2.868 116 N HA 0.271 5.009 4.740 -0.003 0.000 0.252 116 N C -0.406 174.868 175.510 -0.393 0.000 1.130 116 N CA 0.077 52.995 53.050 -0.221 0.000 1.026 116 N CB 0.030 38.285 38.487 -0.387 0.000 1.335 116 N HN 0.766 nan 8.380 nan 0.000 0.516 117 G N -0.241 108.540 108.800 -0.032 0.000 2.498 117 G HA2 0.344 4.302 3.960 -0.003 0.000 0.312 117 G HA3 0.344 4.302 3.960 -0.003 0.000 0.312 117 G C 0.817 175.814 174.900 0.162 0.000 1.230 117 G CA -0.458 44.743 45.100 0.168 0.000 0.968 117 G HN 0.334 nan 8.290 nan 0.000 0.481 118 T N -1.890 112.744 114.554 0.133 0.000 3.031 118 T HA 0.036 4.384 4.350 -0.003 0.000 0.254 118 T C 1.655 176.411 174.700 0.094 0.000 1.060 118 T CA 1.055 63.215 62.100 0.100 0.000 1.135 118 T CB -0.017 68.893 68.868 0.071 0.000 0.896 118 T HN 0.366 nan 8.240 nan 0.000 0.472 119 E N 1.189 121.449 120.200 0.099 0.000 2.118 119 E HA 0.035 4.383 4.350 -0.003 0.000 0.195 119 E C 0.704 177.348 176.600 0.073 0.000 0.992 119 E CA 0.987 57.431 56.400 0.074 0.000 0.804 119 E CB 0.035 29.772 29.700 0.062 0.000 0.741 119 E HN 0.341 nan 8.360 nan 0.000 0.458 120 R N -0.541 120.017 120.500 0.097 0.000 2.750 120 R HA 0.296 4.634 4.340 -0.003 0.000 0.281 120 R C -2.527 173.857 176.300 0.141 0.000 0.972 120 R CA -2.535 53.627 56.100 0.104 0.000 0.912 120 R CB 0.555 30.902 30.300 0.079 0.000 1.187 120 R HN -0.160 nan 8.270 nan 0.000 0.464 121 P HA 0.072 nan 4.420 nan 0.000 0.246 121 P C 0.914 178.377 177.300 0.272 0.000 1.675 121 P CA 0.246 63.468 63.100 0.203 0.000 0.908 121 P CB -0.271 31.547 31.700 0.197 0.000 1.890 122 G N 1.171 110.102 108.800 0.218 0.000 2.422 122 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 122 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 122 G C 1.432 176.463 174.900 0.219 0.000 1.146 122 G CA 0.697 45.925 45.100 0.214 0.000 0.769 122 G HN 0.400 nan 8.290 nan 0.000 0.547 123 A N -0.085 122.829 122.820 0.156 0.000 2.067 123 A HA 0.261 4.579 4.320 -0.003 0.000 0.217 123 A C 2.494 180.083 177.584 0.007 0.000 1.156 123 A CA 1.337 53.357 52.037 -0.028 0.000 0.683 123 A CB -0.207 18.661 19.000 -0.220 0.000 0.808 123 A HN 0.223 nan 8.150 nan 0.000 0.455 124 V N -1.380 118.620 119.914 0.144 0.000 2.379 124 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 124 V C 2.305 178.643 176.094 0.407 0.000 1.044 124 V CA 1.914 64.341 62.300 0.211 0.000 1.036 124 V CB -0.988 30.951 31.823 0.192 0.000 0.664 124 V HN 0.736 nan 8.190 nan 0.000 0.453 125 Y N 0.786 121.303 120.300 0.362 0.000 2.200 125 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 125 Y C 2.212 178.164 175.900 0.087 0.000 1.137 125 Y CA 1.737 59.940 58.100 0.171 0.000 1.163 125 Y CB -0.362 38.072 38.460 -0.043 0.000 0.988 125 Y HN 0.206 nan 8.280 nan 0.000 0.518 126 L N 1.109 122.340 121.223 0.013 0.000 1.971 126 L HA -0.200 4.138 4.340 -0.003 0.000 0.215 126 L C 2.462 179.262 176.870 -0.117 0.000 1.072 126 L CA 2.593 57.387 54.840 -0.078 0.000 0.758 126 L CB -1.515 40.566 42.059 0.036 0.000 0.889 126 L HN 0.287 nan 8.230 nan 0.000 0.433 127 A N -0.801 121.982 122.820 -0.060 0.000 1.930 127 A HA -0.032 4.286 4.320 -0.003 0.000 0.217 127 A C 2.421 179.987 177.584 -0.030 0.000 1.175 127 A CA 1.819 53.832 52.037 -0.040 0.000 0.627 127 A CB -1.170 17.809 19.000 -0.036 0.000 0.815 127 A HN 0.640 nan 8.150 nan 0.000 0.443 128 A N -0.873 121.946 122.820 -0.001 0.000 1.873 128 A HA -0.009 4.309 4.320 -0.003 0.000 0.215 128 A C 2.303 179.817 177.584 -0.117 0.000 1.186 128 A CA 1.740 53.798 52.037 0.035 0.000 0.616 128 A CB -0.994 18.185 19.000 0.299 0.000 0.823 128 A HN 0.667 nan 8.150 nan 0.000 0.442 129 V N -0.111 119.593 119.914 -0.350 0.000 2.548 129 V HA -0.118 4.001 4.120 -0.003 0.000 0.249 129 V C 2.336 178.355 176.094 -0.125 0.000 1.055 129 V CA 1.641 63.704 62.300 -0.395 0.000 1.065 129 V CB -0.372 30.994 31.823 -0.761 0.000 0.681 129 V HN 0.572 nan 8.190 nan 0.000 0.462 130 L N 0.031 121.250 121.223 -0.008 0.000 2.141 130 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 130 L C 2.728 179.646 176.870 0.080 0.000 1.094 130 L CA 1.436 56.359 54.840 0.138 0.000 0.763 130 L CB -0.771 41.326 42.059 0.063 0.000 0.908 130 L HN 0.408 nan 8.230 nan 0.000 0.437 131 A N 0.275 123.100 122.820 0.007 0.000 1.933 131 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 131 A C 2.384 179.957 177.584 -0.018 0.000 1.175 131 A CA 1.702 53.738 52.037 -0.001 0.000 0.628 131 A CB -1.082 17.913 19.000 -0.008 0.000 0.814 131 A HN 0.441 nan 8.150 nan 0.000 0.444 132 G N -1.686 107.070 108.800 -0.074 0.000 2.404 132 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.215 132 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.215 132 G C 1.478 176.304 174.900 -0.122 0.000 1.174 132 G CA 1.044 46.061 45.100 -0.138 0.000 0.780 132 G HN 0.571 nan 8.290 nan 0.000 0.537 133 Y N 1.353 121.635 120.300 -0.031 0.000 2.165 133 Y HA -0.157 4.391 4.550 -0.004 0.000 0.286 133 Y C 2.961 178.860 175.900 -0.002 0.000 1.155 133 Y CA 1.284 59.375 58.100 -0.015 0.000 1.164 133 Y CB -0.017 38.432 38.460 -0.018 0.000 0.978 133 Y HN 0.127 nan 8.280 nan 0.000 0.513 134 N N -0.039 118.750 118.700 0.148 0.000 2.142 134 N HA -0.197 4.542 4.740 -0.003 0.000 0.186 134 N C 1.766 177.303 175.510 0.046 0.000 1.023 134 N CA 1.232 54.336 53.050 0.090 0.000 0.852 134 N CB -0.554 37.964 38.487 0.052 0.000 0.998 134 N HN 0.465 nan 8.380 nan 0.000 0.424 135 Q N 0.744 120.555 119.800 0.018 0.000 2.167 135 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 135 Q C 0.944 176.946 176.000 0.005 0.000 0.970 135 Q CA 1.139 56.940 55.803 -0.003 0.000 0.855 135 Q CB 0.187 28.914 28.738 -0.019 0.000 0.911 135 Q HN 0.271 nan 8.270 nan 0.000 0.438 136 K N -1.214 119.194 120.400 0.014 0.000 2.404 136 K HA 0.132 4.450 4.320 -0.003 0.000 0.194 136 K C 0.571 177.196 176.600 0.042 0.000 1.023 136 K CA 0.480 56.777 56.287 0.016 0.000 1.094 136 K CB 0.706 33.203 32.500 -0.004 0.000 0.841 136 K HN 0.349 nan 8.250 nan 0.000 0.523 137 G N 1.969 110.807 108.800 0.063 0.000 2.198 137 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.257 137 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.257 137 G C -0.182 174.768 174.900 0.083 0.000 1.042 137 G CA -0.171 44.971 45.100 0.069 0.000 0.791 137 G HN 0.211 nan 8.290 nan 0.000 0.502 138 L N 0.709 122.011 121.223 0.132 0.000 2.356 138 L HA 0.334 4.672 4.340 -0.003 0.000 0.264 138 L C -2.107 174.842 176.870 0.132 0.000 1.029 138 L CA -2.129 52.802 54.840 0.153 0.000 0.897 138 L CB 1.670 43.887 42.059 0.264 0.000 1.256 138 L HN -0.131 nan 8.230 nan 0.000 0.444 139 P HA 0.054 nan 4.420 nan 0.000 0.262 139 P C -0.683 176.534 177.300 -0.139 0.000 1.182 139 P CA 0.278 63.394 63.100 0.027 0.000 0.761 139 P CB 0.794 32.556 31.700 0.103 0.000 0.795 140 A N 3.373 126.038 122.820 -0.258 0.000 2.520 140 A HA 0.653 4.971 4.320 -0.003 0.000 0.298 140 A C -1.240 176.135 177.584 -0.348 0.000 1.051 140 A CA -0.505 51.307 52.037 -0.375 0.000 0.690 140 A CB 0.760 19.271 19.000 -0.816 0.000 1.281 140 A HN 0.281 nan 8.150 nan 0.000 0.402 141 F N 1.103 120.832 119.950 -0.369 0.000 2.384 141 F HA 0.551 5.078 4.527 -0.000 0.000 0.338 141 F C 1.218 176.909 175.800 -0.182 0.000 1.103 141 F CA 0.329 58.111 58.000 -0.362 0.000 1.157 141 F CB 1.825 40.474 39.000 -0.586 0.000 1.167 141 F HN 0.657 nan 8.300 nan 0.000 0.529 142 G N 3.588 112.476 108.800 0.147 0.000 2.372 142 G HA2 0.673 4.631 3.960 -0.003 0.000 0.323 142 G HA3 0.673 4.631 3.960 -0.003 0.000 0.323 142 G C -1.133 173.962 174.900 0.325 0.000 1.152 142 G CA -0.559 44.655 45.100 0.191 0.000 0.906 142 G HN 0.580 nan 8.290 nan 0.000 0.460 143 I N 1.989 122.747 120.570 0.313 0.000 2.410 143 I HA 0.299 4.467 4.170 -0.003 0.000 0.286 143 I C -1.486 174.904 176.117 0.455 0.000 1.009 143 I CA -0.858 60.626 61.300 0.307 0.000 1.111 143 I CB 2.007 40.122 38.000 0.191 0.000 1.262 143 I HN 0.448 nan 8.210 nan 0.000 0.443 144 Y N 5.357 125.773 120.300 0.193 0.000 2.354 144 Y HA 0.665 5.214 4.550 -0.001 0.000 0.330 144 Y C 0.153 176.121 175.900 0.114 0.000 1.011 144 Y CA -1.041 57.175 58.100 0.194 0.000 1.099 144 Y CB 1.911 40.453 38.460 0.136 0.000 1.179 144 Y HN 0.578 nan 8.280 nan 0.000 0.442 145 G N 4.959 113.630 108.800 -0.215 0.000 2.483 145 G HA2 0.208 4.166 3.960 -0.003 0.000 0.248 145 G HA3 0.208 4.166 3.960 -0.003 0.000 0.248 145 G C 0.398 174.980 174.900 -0.530 0.000 1.248 145 G CA -0.345 44.579 45.100 -0.294 0.000 0.838 145 G HN 0.872 nan 8.290 nan 0.000 0.566 146 K N 0.235 120.455 120.400 -0.301 0.000 2.228 146 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 146 K C -0.415 176.058 176.600 -0.211 0.000 1.051 146 K CA 0.621 56.763 56.287 -0.242 0.000 0.960 146 K CB 0.287 32.713 32.500 -0.123 0.000 0.743 146 K HN 0.311 nan 8.250 nan 0.000 0.458 147 D N 2.018 122.302 120.400 -0.195 0.000 2.256 147 D HA 0.172 4.810 4.640 -0.003 0.000 0.240 147 D C -0.509 175.686 176.300 -0.174 0.000 1.062 147 D CA -0.595 53.318 54.000 -0.144 0.000 0.832 147 D CB 2.290 43.033 40.800 -0.096 0.000 1.135 147 D HN -0.179 nan 8.370 nan 0.000 0.484 148 V N 2.745 122.578 119.914 -0.135 0.000 2.644 148 V HA -0.097 4.021 4.120 -0.003 0.000 0.305 148 V C 0.662 176.678 176.094 -0.130 0.000 1.053 148 V CA 0.573 62.792 62.300 -0.135 0.000 1.186 148 V CB 0.197 31.988 31.823 -0.054 0.000 0.895 148 V HN 0.393 nan 8.190 nan 0.000 0.490 149 Q N 2.531 122.203 119.800 -0.213 0.000 2.348 149 Q HA 0.379 4.717 4.340 -0.003 0.000 0.271 149 Q C -1.034 175.018 176.000 0.087 0.000 1.067 149 Q CA -1.015 54.729 55.803 -0.098 0.000 0.839 149 Q CB 1.975 30.598 28.738 -0.192 0.000 1.354 149 Q HN 0.656 nan 8.270 nan 0.000 0.447 150 D N 1.019 121.519 120.400 0.167 0.000 2.362 150 D HA 0.198 4.836 4.640 -0.003 0.000 0.242 150 D C -0.259 176.224 176.300 0.306 0.000 1.132 150 D CA -0.019 54.096 54.000 0.191 0.000 0.907 150 D CB 0.768 41.636 40.800 0.114 0.000 1.195 150 D HN 0.619 nan 8.370 nan 0.000 0.429 151 A N 0.680 123.624 122.820 0.206 0.000 2.584 151 A HA 0.387 4.705 4.320 -0.003 0.000 0.239 151 A C 1.482 179.048 177.584 -0.029 0.000 1.043 151 A CA 0.745 52.826 52.037 0.073 0.000 0.756 151 A CB -0.445 18.570 19.000 0.025 0.000 0.963 151 A HN 0.890 nan 8.150 nan 0.000 0.511 152 G N 1.653 110.313 108.800 -0.233 0.000 2.184 152 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.264 152 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.264 152 G C 0.180 175.044 174.900 -0.061 0.000 0.975 152 G CA 0.465 45.458 45.100 -0.179 0.000 0.642 152 G HN 1.102 nan 8.290 nan 0.000 0.536 153 D N 1.545 121.990 120.400 0.076 0.000 2.368 153 D HA 0.268 4.906 4.640 -0.003 0.000 0.268 153 D C 1.983 178.399 176.300 0.194 0.000 1.298 153 D CA 0.905 55.018 54.000 0.188 0.000 0.938 153 D CB 0.452 41.448 40.800 0.327 0.000 1.101 153 D HN 0.414 nan 8.370 nan 0.000 0.509 154 T N 0.343 114.968 114.554 0.118 0.000 3.148 154 T HA 0.007 4.355 4.350 -0.003 0.000 0.253 154 T C 0.685 175.475 174.700 0.151 0.000 1.134 154 T CA -0.278 61.897 62.100 0.124 0.000 1.051 154 T CB 0.037 68.944 68.868 0.066 0.000 0.959 154 T HN 0.168 nan 8.240 nan 0.000 0.525 155 N N 2.303 121.090 118.700 0.146 0.000 2.406 155 N HA 0.321 5.059 4.740 -0.003 0.000 0.251 155 N C -0.439 175.154 175.510 0.137 0.000 1.069 155 N CA -0.217 52.899 53.050 0.110 0.000 0.947 155 N CB 0.929 39.461 38.487 0.075 0.000 1.111 155 N HN 0.463 nan 8.380 nan 0.000 0.497 156 I N 4.439 125.066 120.570 0.096 0.000 2.517 156 I HA 0.079 4.247 4.170 -0.003 0.000 0.285 156 I C -1.514 174.583 176.117 -0.033 0.000 1.106 156 I CA -1.388 59.931 61.300 0.032 0.000 1.402 156 I CB 0.317 38.239 38.000 -0.131 0.000 1.399 156 I HN 0.179 nan 8.210 nan 0.000 0.535 157 P HA -0.015 nan 4.420 nan 0.000 0.269 157 P C 0.358 177.593 177.300 -0.108 0.000 1.215 157 P CA -0.087 62.977 63.100 -0.060 0.000 0.780 157 P CB 1.067 32.731 31.700 -0.059 0.000 0.898 158 E N 1.834 121.981 120.200 -0.088 0.000 2.070 158 E HA -0.253 4.095 4.350 -0.003 0.000 0.197 158 E C 1.387 177.910 176.600 -0.129 0.000 1.004 158 E CA 2.236 58.578 56.400 -0.097 0.000 0.805 158 E CB -0.604 29.054 29.700 -0.070 0.000 0.744 158 E HN 0.544 nan 8.360 nan 0.000 0.451 159 D N -0.558 119.764 120.400 -0.131 0.000 2.144 159 D HA -0.132 4.506 4.640 -0.003 0.000 0.199 159 D C 1.963 178.136 176.300 -0.213 0.000 0.984 159 D CA 1.165 55.072 54.000 -0.154 0.000 0.834 159 D CB -0.646 40.076 40.800 -0.131 0.000 0.955 159 D HN 0.239 nan 8.370 nan 0.000 0.465 160 V N 0.638 120.410 119.914 -0.238 0.000 2.379 160 V HA -0.181 3.937 4.120 -0.003 0.000 0.245 160 V C 2.636 178.501 176.094 -0.381 0.000 1.044 160 V CA 1.569 63.652 62.300 -0.361 0.000 1.036 160 V CB -0.548 30.980 31.823 -0.491 0.000 0.664 160 V HN 0.149 nan 8.190 nan 0.000 0.453 161 K N -0.048 120.173 120.400 -0.299 0.000 2.032 161 K HA -0.279 4.039 4.320 -0.003 0.000 0.209 161 K C 2.254 178.731 176.600 -0.206 0.000 1.048 161 K CA 2.066 58.208 56.287 -0.242 0.000 0.927 161 K CB -0.210 32.191 32.500 -0.166 0.000 0.712 161 K HN 0.570 nan 8.250 nan 0.000 0.441 162 E N 1.192 121.274 120.200 -0.197 0.000 2.085 162 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 162 E C 1.705 178.163 176.600 -0.238 0.000 0.994 162 E CA 1.471 57.761 56.400 -0.184 0.000 0.801 162 E CB 0.177 29.773 29.700 -0.174 0.000 0.743 162 E HN 0.187 nan 8.360 nan 0.000 0.453 163 K N 0.121 120.314 120.400 -0.345 0.000 2.057 163 K HA -0.079 4.239 4.320 -0.003 0.000 0.206 163 K C 2.317 178.816 176.600 -0.168 0.000 1.050 163 K CA 1.015 57.005 56.287 -0.495 0.000 0.935 163 K CB -0.085 32.005 32.500 -0.683 0.000 0.715 163 K HN 0.180 nan 8.250 nan 0.000 0.439 164 L N 0.860 121.982 121.223 -0.169 0.000 2.042 164 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 164 L C 2.326 179.191 176.870 -0.008 0.000 1.076 164 L CA 1.276 56.075 54.840 -0.068 0.000 0.749 164 L CB -0.353 41.597 42.059 -0.182 0.000 0.893 164 L HN 0.191 nan 8.230 nan 0.000 0.432 165 I N -0.743 119.782 120.570 -0.075 0.000 2.252 165 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 165 I C 2.797 178.879 176.117 -0.058 0.000 1.102 165 I CA 1.030 62.287 61.300 -0.072 0.000 1.385 165 I CB -0.278 37.673 38.000 -0.083 0.000 1.064 165 I HN 0.222 nan 8.210 nan 0.000 0.414 166 R N 0.885 121.361 120.500 -0.040 0.000 2.081 166 R HA -0.237 4.102 4.340 -0.003 0.000 0.235 166 R C 2.420 178.706 176.300 -0.024 0.000 1.131 166 R CA 1.777 57.868 56.100 -0.016 0.000 0.960 166 R CB -0.461 29.854 30.300 0.025 0.000 0.856 166 R HN 0.257 nan 8.270 nan 0.000 0.436 167 F N 1.027 120.919 119.950 -0.096 0.000 2.102 167 F HA -0.075 4.450 4.527 -0.004 0.000 0.298 167 F C 2.073 177.730 175.800 -0.238 0.000 1.105 167 F CA 1.563 59.393 58.000 -0.283 0.000 1.239 167 F CB -0.713 38.122 39.000 -0.275 0.000 0.991 167 F HN 0.125 nan 8.300 nan 0.000 0.474 168 A N 0.528 123.183 122.820 -0.275 0.000 1.908 168 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 168 A C 2.290 179.670 177.584 -0.339 0.000 1.181 168 A CA 2.012 53.843 52.037 -0.343 0.000 0.627 168 A CB -0.747 18.171 19.000 -0.137 0.000 0.818 168 A HN 0.496 nan 8.150 nan 0.000 0.445 169 K N -0.527 119.729 120.400 -0.239 0.000 2.025 169 K HA -0.035 4.283 4.320 -0.003 0.000 0.207 169 K C 2.360 178.829 176.600 -0.218 0.000 1.049 169 K CA 1.107 57.284 56.287 -0.183 0.000 0.933 169 K CB -0.318 32.113 32.500 -0.114 0.000 0.714 169 K HN 0.438 nan 8.250 nan 0.000 0.438 170 A N 1.216 123.867 122.820 -0.282 0.000 1.898 170 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 170 A C 2.410 179.781 177.584 -0.354 0.000 1.181 170 A CA 1.870 53.731 52.037 -0.294 0.000 0.620 170 A CB -1.111 17.706 19.000 -0.306 0.000 0.819 170 A HN 0.426 nan 8.150 nan 0.000 0.442 171 G N -0.126 108.338 108.800 -0.560 0.000 2.418 171 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.217 171 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.217 171 G C 1.490 176.217 174.900 -0.288 0.000 1.158 171 G CA 1.206 45.985 45.100 -0.535 0.000 0.771 171 G HN 0.515 nan 8.290 nan 0.000 0.545 172 L N 1.444 122.519 121.223 -0.246 0.000 2.046 172 L HA 0.155 4.493 4.340 -0.003 0.000 0.208 172 L C 3.010 179.853 176.870 -0.046 0.000 1.077 172 L CA 2.187 56.965 54.840 -0.103 0.000 0.747 172 L CB -0.786 41.226 42.059 -0.079 0.000 0.896 172 L HN 0.226 nan 8.230 nan 0.000 0.432 173 A N -1.039 121.735 122.820 -0.076 0.000 1.902 173 A HA -0.155 4.163 4.320 -0.003 0.000 0.217 173 A C 2.279 179.847 177.584 -0.027 0.000 1.181 173 A CA 2.086 54.105 52.037 -0.030 0.000 0.623 173 A CB -1.153 17.811 19.000 -0.059 0.000 0.818 173 A HN 0.320 nan 8.150 nan 0.000 0.443 174 V N -0.255 119.608 119.914 -0.086 0.000 2.343 174 V HA -0.230 3.888 4.120 -0.003 0.000 0.247 174 V C 3.045 179.126 176.094 -0.022 0.000 1.051 174 V CA 1.918 64.180 62.300 -0.065 0.000 1.036 174 V CB -1.135 30.629 31.823 -0.099 0.000 0.654 174 V HN 0.619 nan 8.190 nan 0.000 0.451 175 A N -0.789 122.015 122.820 -0.028 0.000 1.972 175 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 175 A C 2.206 179.803 177.584 0.022 0.000 1.169 175 A CA 1.720 53.758 52.037 0.001 0.000 0.635 175 A CB -0.439 18.560 19.000 -0.002 0.000 0.810 175 A HN 0.399 nan 8.150 nan 0.000 0.446 176 M N -0.934 118.688 119.600 0.036 0.000 2.213 176 M HA -0.078 4.400 4.480 -0.003 0.000 0.263 176 M C 2.140 178.446 176.300 0.010 0.000 1.062 176 M CA 1.443 56.774 55.300 0.052 0.000 1.105 176 M CB -1.055 31.601 32.600 0.094 0.000 1.385 176 M HN 0.484 nan 8.290 nan 0.000 0.417 177 M N -0.511 119.102 119.600 0.023 0.000 2.288 177 M HA -0.075 4.403 4.480 -0.003 0.000 0.266 177 M C 0.434 176.736 176.300 0.003 0.000 1.072 177 M CA 0.673 55.985 55.300 0.019 0.000 1.132 177 M CB -0.228 32.419 32.600 0.078 0.000 1.386 177 M HN 0.036 nan 8.290 nan 0.000 0.432 178 K N 1.309 121.714 120.400 0.009 0.000 2.472 178 K HA 0.091 4.409 4.320 -0.003 0.000 0.280 178 K C 1.011 177.611 176.600 -0.001 0.000 1.028 178 K CA 0.651 56.942 56.287 0.006 0.000 1.045 178 K CB -0.059 32.447 32.500 0.010 0.000 0.902 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 G N 2.120 110.920 108.800 0.001 0.000 2.225 179 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.254 179 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.254 179 G C 0.044 174.940 174.900 -0.007 0.000 0.988 179 G CA -0.023 45.078 45.100 0.002 0.000 0.625 179 G HN 0.468 nan 8.290 nan 0.000 0.527 180 K N 0.823 121.203 120.400 -0.034 0.000 2.098 180 K HA 0.694 5.012 4.320 -0.003 0.000 0.244 180 K C 0.258 176.837 176.600 -0.035 0.000 1.014 180 K CA -0.173 56.068 56.287 -0.077 0.000 0.917 180 K CB 1.129 33.509 32.500 -0.200 0.000 1.072 180 K HN 0.204 nan 8.250 nan 0.000 0.477 181 S N 0.065 115.736 115.700 -0.049 0.000 2.638 181 S HA 0.363 4.831 4.470 -0.003 0.000 0.298 181 S C -1.109 173.458 174.600 -0.054 0.000 1.111 181 S CA -0.694 57.477 58.200 -0.048 0.000 1.027 181 S CB 0.783 63.943 63.200 -0.067 0.000 1.064 181 S HN 0.526 nan 8.310 nan 0.000 0.525 182 Y N 2.029 122.202 120.300 -0.211 0.000 2.328 182 Y HA 0.643 5.191 4.550 -0.003 0.000 0.336 182 Y C -1.189 174.515 175.900 -0.325 0.000 0.960 182 Y CA -1.152 56.792 58.100 -0.259 0.000 1.134 182 Y CB 0.738 38.910 38.460 -0.480 0.000 1.166 182 Y HN 0.515 nan 8.280 nan 0.000 0.464 183 L N 6.328 126.998 121.223 -0.923 0.000 2.272 183 L HA 0.501 4.839 4.340 -0.003 0.000 0.289 183 L C -0.498 175.899 176.870 -0.787 0.000 1.032 183 L CA 0.012 54.464 54.840 -0.648 0.000 0.810 183 L CB 1.292 43.144 42.059 -0.346 0.000 1.205 183 L HN 0.655 nan 8.230 nan 0.000 0.422 184 S N 6.509 121.938 115.700 -0.453 0.000 2.410 184 S HA 0.546 5.014 4.470 -0.003 0.000 0.304 184 S C -0.268 174.277 174.600 -0.091 0.000 1.095 184 S CA -0.595 57.503 58.200 -0.171 0.000 1.089 184 S CB -0.212 62.970 63.200 -0.030 0.000 0.968 184 S HN 0.553 nan 8.310 nan 0.000 0.480 185 I N 5.669 126.184 120.570 -0.092 0.000 2.306 185 I HA 0.566 4.734 4.170 -0.003 0.000 0.288 185 I C 0.954 176.983 176.117 -0.148 0.000 1.036 185 I CA -0.049 61.240 61.300 -0.018 0.000 1.221 185 I CB 0.470 38.556 38.000 0.144 0.000 1.385 185 I HN 0.975 nan 8.210 nan 0.000 0.472 186 G N 4.132 112.874 108.800 -0.097 0.000 2.582 186 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.222 186 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.222 186 G C -0.495 174.378 174.900 -0.045 0.000 1.311 186 G CA -0.030 44.982 45.100 -0.147 0.000 0.915 186 G HN 0.626 nan 8.290 nan 0.000 0.528 187 S N -2.618 113.053 115.700 -0.049 0.000 3.565 187 S HA 0.732 5.200 4.470 -0.003 0.000 0.242 187 S C 0.476 175.073 174.600 -0.006 0.000 1.023 187 S CA 0.469 58.672 58.200 0.006 0.000 1.300 187 S CB 0.874 64.080 63.200 0.010 0.000 1.198 187 S HN 1.506 nan 8.310 nan 0.000 0.697 188 V N 2.336 122.254 119.914 0.007 0.000 2.655 188 V HA 0.338 4.456 4.120 -0.003 0.000 0.300 188 V C 0.306 176.395 176.094 -0.008 0.000 1.044 188 V CA 0.140 62.444 62.300 0.006 0.000 1.095 188 V CB 1.056 32.885 31.823 0.010 0.000 0.952 188 V HN 0.669 nan 8.190 nan 0.000 0.485 189 S N 6.023 121.720 115.700 -0.004 0.000 2.438 189 S HA 0.487 4.955 4.470 -0.003 0.000 0.316 189 S C 0.284 174.889 174.600 0.007 0.000 1.084 189 S CA -0.605 57.592 58.200 -0.005 0.000 1.107 189 S CB -0.109 63.087 63.200 -0.007 0.000 0.981 189 S HN 0.728 nan 8.310 nan 0.000 0.466 190 M N 3.802 123.406 119.600 0.006 0.000 2.169 190 M HA -0.231 4.247 4.480 -0.003 0.000 0.196 190 M C 1.022 177.321 176.300 -0.001 0.000 0.355 190 M CA 0.920 56.223 55.300 0.004 0.000 0.396 190 M CB -2.117 30.484 32.600 0.001 0.000 1.125 190 M HN 1.131 nan 8.290 nan 0.000 0.939 191 G N 0.374 109.173 108.800 -0.001 0.000 2.203 191 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.263 191 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.263 191 G C 0.034 174.926 174.900 -0.013 0.000 1.012 191 G CA 0.410 45.507 45.100 -0.006 0.000 0.749 191 G HN 0.703 nan 8.290 nan 0.000 0.512 192 I N 0.813 121.377 120.570 -0.009 0.000 2.505 192 I HA 0.287 4.455 4.170 -0.003 0.000 0.287 192 I C 1.973 178.079 176.117 -0.018 0.000 1.104 192 I CA 0.144 61.432 61.300 -0.020 0.000 1.387 192 I CB 0.902 38.904 38.000 0.003 0.000 1.404 192 I HN 0.213 nan 8.210 nan 0.000 0.528 193 A N 5.874 128.672 122.820 -0.037 0.000 1.903 193 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 193 A C 2.225 179.785 177.584 -0.039 0.000 1.191 193 A CA 2.172 54.185 52.037 -0.041 0.000 0.638 193 A CB -1.094 17.870 19.000 -0.061 0.000 0.823 193 A HN 0.895 nan 8.150 nan 0.000 0.451 194 G N -0.720 108.056 108.800 -0.040 0.000 2.625 194 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.214 194 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.214 194 G C 1.513 176.415 174.900 0.003 0.000 1.132 194 G CA 1.356 46.435 45.100 -0.035 0.000 0.782 194 G HN 0.919 nan 8.290 nan 0.000 0.538 195 S N -0.694 115.019 115.700 0.021 0.000 2.575 195 S HA 0.285 4.753 4.470 -0.003 0.000 0.215 195 S C 0.530 175.150 174.600 0.033 0.000 0.966 195 S CA -0.355 57.866 58.200 0.035 0.000 0.911 195 S CB 0.418 63.641 63.200 0.038 0.000 0.780 195 S HN -0.055 nan 8.310 nan 0.000 0.514 196 V N 2.769 122.697 119.914 0.024 0.000 2.461 196 V HA 0.298 4.416 4.120 -0.003 0.000 0.275 196 V C 0.035 176.167 176.094 0.064 0.000 1.047 196 V CA -0.596 61.727 62.300 0.039 0.000 0.955 196 V CB 1.353 33.189 31.823 0.021 0.000 0.988 196 V HN 0.310 nan 8.190 nan 0.000 0.471 197 V N 6.301 126.279 119.914 0.106 0.000 2.408 197 V HA 0.228 4.346 4.120 -0.003 0.000 0.267 197 V C 0.294 176.509 176.094 0.202 0.000 1.047 197 V CA -0.371 62.021 62.300 0.154 0.000 0.937 197 V CB 1.004 32.926 31.823 0.165 0.000 0.999 197 V HN 0.880 nan 8.190 nan 0.000 0.472 198 Q N 4.150 124.117 119.800 0.278 0.000 2.509 198 Q HA 0.269 4.607 4.340 -0.003 0.000 0.230 198 Q C 0.662 176.902 176.000 0.399 0.000 1.089 198 Q CA -0.306 55.649 55.803 0.253 0.000 0.901 198 Q CB 1.287 30.123 28.738 0.163 0.000 1.208 198 Q HN 0.726 nan 8.270 nan 0.000 0.529 199 E N 1.470 121.861 120.200 0.318 0.000 2.130 199 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 199 E C 0.543 177.322 176.600 0.298 0.000 0.998 199 E CA 1.159 57.751 56.400 0.320 0.000 0.806 199 E CB 0.274 30.103 29.700 0.215 0.000 0.738 199 E HN 0.539 nan 8.360 nan 0.000 0.459 200 D N 0.244 120.789 120.400 0.240 0.000 2.149 200 D HA -0.168 4.471 4.640 -0.003 0.000 0.198 200 D C 1.566 178.017 176.300 0.252 0.000 0.990 200 D CA 0.750 54.874 54.000 0.208 0.000 0.839 200 D CB -0.323 40.588 40.800 0.185 0.000 0.948 200 D HN 0.126 nan 8.370 nan 0.000 0.460 201 F N 0.416 120.451 119.950 0.142 0.000 2.075 201 F HA -0.148 4.377 4.527 -0.004 0.000 0.297 201 F C 1.981 177.793 175.800 0.020 0.000 1.113 201 F CA 1.207 59.237 58.000 0.050 0.000 1.218 201 F CB -0.660 38.198 39.000 -0.237 0.000 0.984 201 F HN -0.144 nan 8.300 nan 0.000 0.472 202 F N 0.841 120.671 119.950 -0.200 0.000 2.102 202 F HA -0.213 4.312 4.527 -0.003 0.000 0.298 202 F C 2.813 178.509 175.800 -0.173 0.000 1.105 202 F CA 2.023 59.858 58.000 -0.276 0.000 1.239 202 F CB -1.109 37.850 39.000 -0.068 0.000 0.991 202 F HN 0.116 nan 8.300 nan 0.000 0.474 203 Q N 0.386 120.260 119.800 0.122 0.000 2.016 203 Q HA -0.185 4.154 4.340 -0.003 0.000 0.200 203 Q C 1.861 177.862 176.000 0.002 0.000 0.978 203 Q CA 1.736 57.579 55.803 0.066 0.000 0.833 203 Q CB -0.093 28.697 28.738 0.086 0.000 0.895 203 Q HN 0.321 nan 8.270 nan 0.000 0.427 204 N N -0.887 117.813 118.700 -0.001 0.000 2.333 204 N HA -0.076 4.663 4.740 -0.003 0.000 0.178 204 N C 1.321 176.719 175.510 -0.187 0.000 1.018 204 N CA 0.970 53.977 53.050 -0.071 0.000 0.882 204 N CB -0.091 38.363 38.487 -0.055 0.000 0.984 204 N HN 0.329 nan 8.380 nan 0.000 0.434 205 Y N 0.583 120.756 120.300 -0.211 0.000 2.389 205 Y HA 0.246 4.796 4.550 -0.001 0.000 0.292 205 Y C 1.998 177.756 175.900 -0.237 0.000 1.117 205 Y CA 0.571 58.535 58.100 -0.227 0.000 1.195 205 Y CB 0.187 38.453 38.460 -0.323 0.000 1.076 205 Y HN -0.095 nan 8.280 nan 0.000 0.548 206 L N -1.914 119.195 121.223 -0.191 0.000 2.664 206 L HA 0.345 4.683 4.340 -0.003 0.000 0.233 206 L C 1.424 178.273 176.870 -0.034 0.000 1.113 206 L CA 0.553 55.330 54.840 -0.105 0.000 0.896 206 L CB -0.016 41.944 42.059 -0.164 0.000 1.163 206 L HN 0.309 nan 8.230 nan 0.000 0.497 207 G N 1.231 110.010 108.800 -0.035 0.000 2.198 207 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.260 207 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.260 207 G C 0.155 175.066 174.900 0.018 0.000 1.025 207 G CA 0.409 45.504 45.100 -0.007 0.000 0.769 207 G HN 0.262 nan 8.290 nan 0.000 0.507 208 M N -0.919 118.712 119.600 0.050 0.000 2.573 208 M HA 0.591 5.069 4.480 -0.003 0.000 0.309 208 M C 0.978 177.329 176.300 0.084 0.000 1.202 208 M CA -0.597 54.755 55.300 0.086 0.000 0.975 208 M CB 1.263 33.971 32.600 0.179 0.000 1.600 208 M HN 0.146 nan 8.290 nan 0.000 0.479 209 R N 0.823 121.349 120.500 0.043 0.000 2.720 209 R HA 0.489 4.827 4.340 -0.003 0.000 0.272 209 R C -0.898 175.367 176.300 -0.058 0.000 0.991 209 R CA -0.921 55.188 56.100 0.014 0.000 1.010 209 R CB 0.990 31.294 30.300 0.006 0.000 1.141 209 R HN 0.590 nan 8.270 nan 0.000 0.494 210 N N 1.601 120.252 118.700 -0.082 0.000 2.407 210 N HA 0.188 4.926 4.740 -0.003 0.000 0.277 210 N C -1.038 174.306 175.510 -0.276 0.000 0.995 210 N CA -0.353 52.544 53.050 -0.255 0.000 0.903 210 N CB 2.014 40.361 38.487 -0.234 0.000 1.218 210 N HN 0.390 nan 8.380 nan 0.000 0.487 211 E N 1.656 121.600 120.200 -0.428 0.000 2.221 211 E HA 0.431 4.779 4.350 -0.003 0.000 0.268 211 E C -1.029 175.247 176.600 -0.539 0.000 0.933 211 E CA -0.483 55.744 56.400 -0.288 0.000 0.809 211 E CB 1.873 31.482 29.700 -0.151 0.000 1.190 211 E HN 0.404 nan 8.360 nan 0.000 0.406 212 Y N -0.581 119.709 120.300 -0.018 0.000 2.442 212 Y HA 0.513 5.061 4.550 -0.004 0.000 0.344 212 Y C -0.429 175.473 175.900 0.003 0.000 0.976 212 Y CA -0.972 57.123 58.100 -0.009 0.000 1.040 212 Y CB 2.210 40.670 38.460 -0.000 0.000 1.228 212 Y HN 0.173 nan 8.280 nan 0.000 0.451 213 V N 3.663 123.669 119.914 0.153 0.000 2.655 213 V HA 0.274 4.392 4.120 -0.003 0.000 0.301 213 V C -1.054 175.109 176.094 0.115 0.000 1.082 213 V CA -0.602 61.771 62.300 0.121 0.000 0.899 213 V CB 1.549 33.433 31.823 0.102 0.000 1.014 213 V HN 0.931 nan 8.190 nan 0.000 0.429 214 D N 5.365 125.828 120.400 0.106 0.000 2.399 214 D HA 0.142 4.781 4.640 -0.003 0.000 0.241 214 D C 1.164 177.530 176.300 0.110 0.000 1.133 214 D CA -0.273 53.779 54.000 0.087 0.000 0.890 214 D CB 1.549 42.400 40.800 0.085 0.000 1.201 214 D HN 0.664 nan 8.370 nan 0.000 0.432 215 M N 1.859 121.491 119.600 0.053 0.000 2.446 215 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 215 M C 2.097 178.531 176.300 0.224 0.000 1.066 215 M CA 0.736 56.052 55.300 0.027 0.000 1.087 215 M CB -0.189 32.321 32.600 -0.150 0.000 1.406 215 M HN 0.386 nan 8.290 nan 0.000 0.459 216 S N -0.018 115.822 115.700 0.233 0.000 2.469 216 S HA -0.181 4.287 4.470 -0.003 0.000 0.238 216 S C 1.559 176.298 174.600 0.231 0.000 0.998 216 S CA 1.448 59.800 58.200 0.255 0.000 0.957 216 S CB -0.347 62.963 63.200 0.184 0.000 0.764 216 S HN 0.471 nan 8.310 nan 0.000 0.514 217 E N 1.281 121.615 120.200 0.223 0.000 2.110 217 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 217 E C 1.306 177.989 176.600 0.138 0.000 0.988 217 E CA 1.213 57.706 56.400 0.154 0.000 0.804 217 E CB -0.616 29.161 29.700 0.129 0.000 0.745 217 E HN 0.573 nan 8.360 nan 0.000 0.458 218 F N -0.382 119.561 119.950 -0.011 0.000 2.171 218 F HA -0.118 4.407 4.527 -0.003 0.000 0.300 218 F C 2.276 178.105 175.800 0.049 0.000 1.090 218 F CA 0.884 58.858 58.000 -0.043 0.000 1.293 218 F CB -0.612 38.239 39.000 -0.248 0.000 1.013 218 F HN -0.037 nan 8.300 nan 0.000 0.486 219 V N 0.067 120.156 119.914 0.291 0.000 2.295 219 V HA -0.296 3.822 4.120 -0.003 0.000 0.246 219 V C 2.565 178.730 176.094 0.119 0.000 1.049 219 V CA 2.117 64.517 62.300 0.167 0.000 1.024 219 V CB -0.667 31.267 31.823 0.186 0.000 0.648 219 V HN 0.236 nan 8.190 nan 0.000 0.447 220 R N 0.083 120.642 120.500 0.100 0.000 2.073 220 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 220 R C 2.561 178.858 176.300 -0.005 0.000 1.134 220 R CA 1.689 57.819 56.100 0.050 0.000 0.952 220 R CB -0.194 30.130 30.300 0.040 0.000 0.850 220 R HN 0.425 nan 8.270 nan 0.000 0.433 221 R N 0.008 120.481 120.500 -0.046 0.000 2.115 221 R HA -0.063 4.275 4.340 -0.003 0.000 0.230 221 R C 2.348 178.660 176.300 0.019 0.000 1.111 221 R CA 1.385 57.428 56.100 -0.095 0.000 0.976 221 R CB -0.270 29.925 30.300 -0.175 0.000 0.870 221 R HN 0.339 nan 8.270 nan 0.000 0.445 222 I N 0.894 121.493 120.570 0.048 0.000 2.202 222 I HA -0.213 3.955 4.170 -0.003 0.000 0.242 222 I C 2.229 178.403 176.117 0.095 0.000 1.091 222 I CA 1.147 62.504 61.300 0.095 0.000 1.368 222 I CB -0.183 37.856 38.000 0.066 0.000 1.058 222 I HN 0.085 nan 8.210 nan 0.000 0.410 223 E N 0.747 120.988 120.200 0.068 0.000 2.106 223 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 223 E C 2.135 178.749 176.600 0.024 0.000 0.984 223 E CA 1.159 57.593 56.400 0.058 0.000 0.806 223 E CB -0.122 29.621 29.700 0.073 0.000 0.750 223 E HN 0.501 nan 8.360 nan 0.000 0.458 224 L N -0.266 120.952 121.223 -0.008 0.000 2.592 224 L HA 0.189 4.527 4.340 -0.003 0.000 0.227 224 L C 0.973 177.763 176.870 -0.133 0.000 1.127 224 L CA 0.255 55.071 54.840 -0.040 0.000 0.884 224 L CB -0.111 41.931 42.059 -0.030 0.000 1.065 224 L HN 0.152 nan 8.230 nan 0.000 0.457 225 G N 1.648 110.342 108.800 -0.176 0.000 2.272 225 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.280 225 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.280 225 G C 0.167 174.650 174.900 -0.695 0.000 1.067 225 G CA -0.142 44.658 45.100 -0.499 0.000 0.902 225 G HN 0.384 nan 8.290 nan 0.000 0.500 226 I N 1.177 121.454 120.570 -0.489 0.000 2.213 226 I HA 0.443 4.611 4.170 -0.003 0.000 0.295 226 I C 0.495 176.452 176.117 -0.266 0.000 1.172 226 I CA -0.527 60.436 61.300 -0.561 0.000 1.443 226 I CB -0.618 36.972 38.000 -0.683 0.000 1.491 226 I HN 0.391 nan 8.210 nan 0.000 0.652 227 Y N 1.259 121.429 120.300 -0.217 0.000 2.774 227 Y HA 0.311 4.859 4.550 -0.003 0.000 0.346 227 Y C -0.953 174.895 175.900 -0.087 0.000 1.222 227 Y CA -1.814 56.192 58.100 -0.156 0.000 1.088 227 Y CB 0.338 38.693 38.460 -0.176 0.000 1.354 227 Y HN 0.037 nan 8.280 nan 0.000 0.455 228 D N 1.986 122.487 120.400 0.168 0.000 2.342 228 D HA 0.132 4.770 4.640 -0.003 0.000 0.260 228 D C 0.400 176.830 176.300 0.218 0.000 1.278 228 D CA 0.297 54.366 54.000 0.115 0.000 0.910 228 D CB 1.000 41.865 40.800 0.109 0.000 1.079 228 D HN 0.711 nan 8.370 nan 0.000 0.496 229 K N 2.591 123.039 120.400 0.081 0.000 2.148 229 K HA -0.123 4.195 4.320 -0.003 0.000 0.204 229 K C 1.626 178.337 176.600 0.185 0.000 1.050 229 K CA 0.484 56.874 56.287 0.172 0.000 0.942 229 K CB 0.305 32.810 32.500 0.010 0.000 0.724 229 K HN 0.417 nan 8.250 nan 0.000 0.446 230 E N 1.793 122.053 120.200 0.101 0.000 2.047 230 E HA -0.237 4.111 4.350 -0.003 0.000 0.191 230 E C 1.875 178.509 176.600 0.055 0.000 0.987 230 E CA 1.325 57.764 56.400 0.065 0.000 0.799 230 E CB 0.163 29.889 29.700 0.044 0.000 0.752 230 E HN 0.351 nan 8.360 nan 0.000 0.449 231 E N -0.637 119.610 120.200 0.079 0.000 2.072 231 E HA -0.217 4.131 4.350 -0.003 0.000 0.191 231 E C 2.208 178.767 176.600 -0.068 0.000 0.985 231 E CA 0.959 57.386 56.400 0.046 0.000 0.801 231 E CB -0.445 29.325 29.700 0.116 0.000 0.750 231 E HN 0.359 nan 8.360 nan 0.000 0.452 232 Y N 1.583 121.834 120.300 -0.082 0.000 2.114 232 Y HA -0.260 4.288 4.550 -0.003 0.000 0.282 232 Y C 2.166 177.945 175.900 -0.202 0.000 1.165 232 Y CA 2.091 60.085 58.100 -0.177 0.000 1.148 232 Y CB 0.026 38.481 38.460 -0.009 0.000 0.972 232 Y HN 0.044 nan 8.280 nan 0.000 0.504 233 E N 0.562 120.604 120.200 -0.263 0.000 2.077 233 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 233 E C 2.255 178.665 176.600 -0.318 0.000 0.989 233 E CA 1.414 57.613 56.400 -0.335 0.000 0.800 233 E CB -0.329 29.316 29.700 -0.092 0.000 0.746 233 E HN 0.596 nan 8.360 nan 0.000 0.452 234 R N 0.352 120.718 120.500 -0.223 0.000 2.092 234 R HA -0.025 4.313 4.340 -0.003 0.000 0.231 234 R C 2.341 178.496 176.300 -0.242 0.000 1.119 234 R CA 1.122 57.131 56.100 -0.151 0.000 0.970 234 R CB -0.288 29.983 30.300 -0.049 0.000 0.864 234 R HN 0.101 nan 8.270 nan 0.000 0.440 235 A N 1.380 123.844 122.820 -0.593 0.000 1.873 235 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 235 A C 2.149 179.379 177.584 -0.589 0.000 1.186 235 A CA 0.910 52.327 52.037 -1.034 0.000 0.616 235 A CB -0.563 17.196 19.000 -2.069 0.000 0.823 235 A HN 0.250 nan 8.150 nan 0.000 0.442 236 L N -0.541 120.284 121.223 -0.665 0.000 2.042 236 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 236 L C 2.660 179.309 176.870 -0.369 0.000 1.076 236 L CA 2.242 56.745 54.840 -0.562 0.000 0.749 236 L CB -0.307 41.330 42.059 -0.704 0.000 0.893 236 L HN 0.548 nan 8.230 nan 0.000 0.432 237 K N -0.802 119.436 120.400 -0.270 0.000 2.057 237 K HA -0.282 4.036 4.320 -0.003 0.000 0.207 237 K C 2.046 178.595 176.600 -0.086 0.000 1.049 237 K CA 1.921 58.110 56.287 -0.164 0.000 0.931 237 K CB -0.441 31.998 32.500 -0.101 0.000 0.714 237 K HN 0.379 nan 8.250 nan 0.000 0.440 238 W N 1.084 122.279 121.300 -0.176 0.000 2.358 238 W HA -0.218 4.440 4.660 -0.003 0.000 0.303 238 W C 1.615 178.062 176.519 -0.119 0.000 1.208 238 W CA 1.427 58.735 57.345 -0.061 0.000 1.274 238 W CB -0.294 29.238 29.460 0.119 0.000 1.138 238 W HN -0.154 nan 8.180 nan 0.000 0.515 239 V N 1.518 121.414 119.914 -0.031 0.000 2.343 239 V HA -0.328 3.790 4.120 -0.003 0.000 0.247 239 V C 2.519 178.219 176.094 -0.657 0.000 1.051 239 V CA 2.118 64.171 62.300 -0.412 0.000 1.036 239 V CB -0.880 30.583 31.823 -0.600 0.000 0.654 239 V HN 0.063 nan 8.190 nan 0.000 0.451 240 K N 0.243 120.315 120.400 -0.546 0.000 2.147 240 K HA -0.160 4.158 4.320 -0.003 0.000 0.205 240 K C 1.941 178.314 176.600 -0.379 0.000 1.049 240 K CA 1.410 57.404 56.287 -0.489 0.000 0.936 240 K CB -0.284 32.000 32.500 -0.360 0.000 0.722 240 K HN 0.632 nan 8.250 nan 0.000 0.446 241 E N 0.032 120.018 120.200 -0.355 0.000 2.250 241 E HA 0.019 4.367 4.350 -0.003 0.000 0.192 241 E C 1.268 177.649 176.600 -0.364 0.000 0.986 241 E CA 0.387 56.606 56.400 -0.303 0.000 0.849 241 E CB 0.168 29.726 29.700 -0.238 0.000 0.797 241 E HN 0.289 nan 8.360 nan 0.000 0.482 242 N N -0.300 118.067 118.700 -0.554 0.000 2.317 242 N HA 0.064 4.802 4.740 -0.003 0.000 0.199 242 N C -0.277 175.011 175.510 -0.370 0.000 1.145 242 N CA 0.144 52.868 53.050 -0.543 0.000 0.882 242 N CB 0.875 38.784 38.487 -0.962 0.000 1.113 242 N HN 0.007 nan 8.380 nan 0.000 0.486 243 C N 3.147 122.178 119.300 -0.449 0.000 2.227 243 C HA 0.338 4.796 4.460 -0.003 0.000 0.333 243 C C 0.498 175.417 174.990 -0.117 0.000 1.145 243 C CA -1.036 57.791 59.018 -0.317 0.000 1.643 243 C CB -1.216 25.968 27.740 -0.927 0.000 2.185 243 C HN 0.095 nan 8.230 nan 0.000 0.497 244 K N 2.044 122.549 120.400 0.176 0.000 2.379 244 K HA 0.331 4.649 4.320 -0.003 0.000 0.284 244 K C -0.278 176.506 176.600 0.306 0.000 1.044 244 K CA 0.017 56.404 56.287 0.166 0.000 0.974 244 K CB 0.478 33.066 32.500 0.147 0.000 0.962 244 K HN 0.473 nan 8.250 nan 0.000 0.474 245 V N 3.646 123.684 119.914 0.208 0.000 2.408 245 V HA 0.267 4.385 4.120 -0.003 0.000 0.267 245 V C 0.920 177.149 176.094 0.226 0.000 1.047 245 V CA -0.511 61.958 62.300 0.281 0.000 0.937 245 V CB 0.920 32.889 31.823 0.243 0.000 0.999 245 V HN 0.907 nan 8.190 nan 0.000 0.472 246 G N 5.903 114.850 108.800 0.245 0.000 2.557 246 G HA2 0.536 4.494 3.960 -0.003 0.000 0.292 246 G HA3 0.536 4.494 3.960 -0.003 0.000 0.292 246 G C -2.721 172.276 174.900 0.161 0.000 1.237 246 G CA -1.496 43.710 45.100 0.176 0.000 0.978 246 G HN 0.572 nan 8.290 nan 0.000 0.498 247 P HA 0.053 nan 4.420 nan 0.000 0.265 247 P C -0.566 176.796 177.300 0.104 0.000 1.187 247 P CA 0.019 63.178 63.100 0.099 0.000 0.766 247 P CB 0.597 32.341 31.700 0.073 0.000 0.820 248 D N 2.308 122.765 120.400 0.094 0.000 2.325 248 D HA 0.038 4.676 4.640 -0.003 0.000 0.251 248 D C 0.523 176.857 176.300 0.056 0.000 1.196 248 D CA 0.069 54.120 54.000 0.086 0.000 0.866 248 D CB 0.089 40.939 40.800 0.083 0.000 1.101 248 D HN 0.112 nan 8.370 nan 0.000 0.476 249 N N 2.554 121.280 118.700 0.045 0.000 2.398 249 N HA 0.005 4.743 4.740 -0.003 0.000 0.188 249 N C -0.303 175.199 175.510 -0.014 0.000 1.122 249 N CA -0.028 53.027 53.050 0.009 0.000 0.866 249 N CB 0.147 38.629 38.487 -0.009 0.000 0.970 249 N HN 0.366 nan 8.380 nan 0.000 0.462 250 N N 1.223 119.934 118.700 0.017 0.000 2.497 250 N HA 0.089 4.827 4.740 -0.003 0.000 0.271 250 N C -0.071 175.457 175.510 0.030 0.000 1.142 250 N CA 0.121 53.185 53.050 0.023 0.000 0.965 250 N CB 0.839 39.389 38.487 0.105 0.000 1.077 250 N HN -0.012 nan 8.380 nan 0.000 0.462 251 R N 0.939 121.436 120.500 -0.005 0.000 2.536 251 R HA 0.186 4.524 4.340 -0.003 0.000 0.279 251 R C -0.639 175.740 176.300 0.130 0.000 1.001 251 R CA -0.572 55.544 56.100 0.027 0.000 1.027 251 R CB 0.359 30.638 30.300 -0.034 0.000 1.096 251 R HN 0.487 nan 8.270 nan 0.000 0.502 252 D N 0.754 121.213 120.400 0.099 0.000 2.973 252 D HA 0.099 4.737 4.640 -0.003 0.000 0.214 252 D C 1.151 177.557 176.300 0.175 0.000 1.079 252 D CA 2.543 56.606 54.000 0.106 0.000 0.797 252 D CB 0.253 41.091 40.800 0.064 0.000 1.168 252 D HN 0.697 nan 8.370 nan 0.000 0.515 253 G N 0.840 109.707 108.800 0.111 0.000 2.254 253 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.225 253 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.225 253 G C 0.685 175.494 174.900 -0.152 0.000 1.003 253 G CA -0.137 44.972 45.100 0.015 0.000 0.622 253 G HN 0.431 nan 8.290 nan 0.000 0.507 254 F N 1.292 121.229 119.950 -0.021 0.000 2.746 254 F HA 0.450 4.975 4.527 -0.003 0.000 0.320 254 F C 1.218 177.008 175.800 -0.017 0.000 1.097 254 F CA -0.246 57.740 58.000 -0.023 0.000 1.195 254 F CB 0.763 39.745 39.000 -0.031 0.000 1.056 254 F HN -0.072 nan 8.300 nan 0.000 0.562 255 K N 1.621 122.100 120.400 0.131 0.000 2.234 255 K HA 0.409 4.727 4.320 -0.003 0.000 0.282 255 K C 0.218 176.834 176.600 0.027 0.000 1.039 255 K CA -0.396 55.935 56.287 0.074 0.000 0.928 255 K CB 1.125 33.664 32.500 0.065 0.000 1.039 255 K HN 0.030 nan 8.250 nan 0.000 0.470 256 R N 0.734 121.241 120.500 0.011 0.000 2.500 256 R HA 0.125 4.464 4.340 -0.003 0.000 0.275 256 R C 0.435 176.737 176.300 0.002 0.000 1.051 256 R CA -0.443 55.648 56.100 -0.014 0.000 1.088 256 R CB 0.919 31.192 30.300 -0.045 0.000 1.063 256 R HN 0.680 nan 8.270 nan 0.000 0.511 257 T N -2.254 112.298 114.554 -0.002 0.000 2.802 257 T HA -0.030 4.318 4.350 -0.003 0.000 0.305 257 T C 1.180 175.898 174.700 0.030 0.000 1.053 257 T CA -0.545 61.563 62.100 0.012 0.000 1.058 257 T CB 1.072 69.942 68.868 0.004 0.000 0.988 257 T HN 0.762 nan 8.240 nan 0.000 0.539 258 E N 0.106 120.331 120.200 0.041 0.000 2.110 258 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 258 E C 1.955 178.593 176.600 0.064 0.000 0.988 258 E CA 1.465 57.902 56.400 0.062 0.000 0.804 258 E CB -0.083 29.649 29.700 0.054 0.000 0.745 258 E HN 0.884 nan 8.360 nan 0.000 0.458 259 E N 0.072 120.297 120.200 0.042 0.000 2.072 259 E HA -0.233 4.115 4.350 -0.003 0.000 0.191 259 E C 2.193 178.816 176.600 0.038 0.000 0.985 259 E CA 1.177 57.600 56.400 0.039 0.000 0.801 259 E CB 0.058 29.771 29.700 0.022 0.000 0.750 259 E HN 0.368 nan 8.360 nan 0.000 0.452 260 Q N 0.223 120.033 119.800 0.017 0.000 2.084 260 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 260 Q C 2.151 178.158 176.000 0.011 0.000 0.978 260 Q CA 1.419 57.218 55.803 -0.007 0.000 0.844 260 Q CB -0.013 28.702 28.738 -0.038 0.000 0.898 260 Q HN 0.162 nan 8.270 nan 0.000 0.426 261 K N 0.374 120.800 120.400 0.045 0.000 2.147 261 K HA -0.201 4.117 4.320 -0.003 0.000 0.205 261 K C 1.976 178.717 176.600 0.234 0.000 1.049 261 K CA 1.276 57.629 56.287 0.111 0.000 0.936 261 K CB 0.026 32.633 32.500 0.177 0.000 0.722 261 K HN 0.075 nan 8.250 nan 0.000 0.446 262 E N 1.777 122.094 120.200 0.194 0.000 2.072 262 E HA -0.168 4.180 4.350 -0.003 0.000 0.190 262 E C 1.794 178.516 176.600 0.203 0.000 0.982 262 E CA 1.484 58.019 56.400 0.224 0.000 0.803 262 E CB 0.048 29.828 29.700 0.133 0.000 0.755 262 E HN 0.113 nan 8.360 nan 0.000 0.453 263 K N -0.096 120.380 120.400 0.126 0.000 2.148 263 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 263 K C 1.207 177.872 176.600 0.110 0.000 1.050 263 K CA 1.503 57.851 56.287 0.102 0.000 0.942 263 K CB -0.050 32.480 32.500 0.049 0.000 0.724 263 K HN 0.100 nan 8.250 nan 0.000 0.446 264 D N -0.157 120.293 120.400 0.083 0.000 2.144 264 D HA -0.171 4.467 4.640 -0.003 0.000 0.199 264 D C 1.455 177.831 176.300 0.127 0.000 0.984 264 D CA 1.049 55.063 54.000 0.023 0.000 0.834 264 D CB -0.231 40.462 40.800 -0.179 0.000 0.955 264 D HN 0.371 nan 8.370 nan 0.000 0.465 265 W N 1.406 122.824 121.300 0.196 0.000 2.407 265 W HA -0.058 4.600 4.660 -0.003 0.000 0.305 265 W C 2.524 179.012 176.519 -0.051 0.000 1.196 265 W CA 0.452 57.791 57.345 -0.009 0.000 1.311 265 W CB -0.024 29.335 29.460 -0.168 0.000 1.135 265 W HN -0.010 nan 8.180 nan 0.000 0.514 266 E N 0.354 120.718 120.200 0.274 0.000 2.058 266 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 266 E C 1.912 178.625 176.600 0.188 0.000 0.997 266 E CA 1.800 58.348 56.400 0.247 0.000 0.801 266 E CB -0.506 29.328 29.700 0.224 0.000 0.746 266 E HN 0.344 nan 8.360 nan 0.000 0.450 267 I N 0.819 121.472 120.570 0.139 0.000 2.252 267 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 267 I C 2.394 178.592 176.117 0.136 0.000 1.102 267 I CA 0.671 62.038 61.300 0.111 0.000 1.385 267 I CB -0.192 37.894 38.000 0.143 0.000 1.064 267 I HN -0.002 nan 8.210 nan 0.000 0.414 268 S N 0.473 116.271 115.700 0.162 0.000 2.383 268 S HA -0.137 4.331 4.470 -0.003 0.000 0.229 268 S C 2.082 176.839 174.600 0.261 0.000 1.030 268 S CA 1.197 59.519 58.200 0.203 0.000 1.002 268 S CB -0.233 63.073 63.200 0.176 0.000 0.829 268 S HN 0.232 nan 8.310 nan 0.000 0.467 269 V N 1.713 121.735 119.914 0.180 0.000 2.379 269 V HA -0.121 3.997 4.120 -0.003 0.000 0.245 269 V C 2.186 178.318 176.094 0.062 0.000 1.044 269 V CA 1.461 63.852 62.300 0.152 0.000 1.036 269 V CB -0.473 31.330 31.823 -0.033 0.000 0.664 269 V HN 0.421 nan 8.190 nan 0.000 0.453 270 K N -0.411 119.969 120.400 -0.034 0.000 2.097 270 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 270 K C 2.161 178.644 176.600 -0.195 0.000 1.049 270 K CA 1.515 57.606 56.287 -0.327 0.000 0.933 270 K CB -0.265 31.916 32.500 -0.532 0.000 0.717 270 K HN 0.384 nan 8.250 nan 0.000 0.442 271 M N 0.368 119.958 119.600 -0.017 0.000 2.117 271 M HA -0.166 4.312 4.480 -0.003 0.000 0.262 271 M C 2.416 178.701 176.300 -0.025 0.000 1.065 271 M CA 1.608 56.949 55.300 0.068 0.000 1.114 271 M CB -0.334 32.294 32.600 0.048 0.000 1.361 271 M HN 0.219 nan 8.290 nan 0.000 0.408 272 A N 0.498 123.317 122.820 -0.001 0.000 1.902 272 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 272 A C 2.100 179.632 177.584 -0.087 0.000 1.181 272 A CA 1.401 53.412 52.037 -0.043 0.000 0.623 272 A CB -0.915 18.214 19.000 0.216 0.000 0.818 272 A HN 0.449 nan 8.150 nan 0.000 0.443 273 L N -0.691 120.509 121.223 -0.038 0.000 2.017 273 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 273 L C 2.525 179.285 176.870 -0.183 0.000 1.073 273 L CA 1.358 56.158 54.840 -0.067 0.000 0.745 273 L CB -0.572 41.443 42.059 -0.075 0.000 0.894 273 L HN 0.368 nan 8.230 nan 0.000 0.432 274 I N -0.047 120.356 120.570 -0.279 0.000 2.226 274 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 274 I C 2.836 178.694 176.117 -0.432 0.000 1.100 274 I CA 1.162 62.199 61.300 -0.439 0.000 1.374 274 I CB -0.478 37.051 38.000 -0.785 0.000 1.057 274 I HN 0.203 nan 8.210 nan 0.000 0.413 275 A N 0.722 123.350 122.820 -0.319 0.000 1.877 275 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 275 A C 2.476 179.911 177.584 -0.249 0.000 1.186 275 A CA 1.775 53.716 52.037 -0.161 0.000 0.620 275 A CB -0.669 18.156 19.000 -0.291 0.000 0.822 275 A HN 0.331 nan 8.150 nan 0.000 0.443 276 R N -0.494 119.781 120.500 -0.375 0.000 2.081 276 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 276 R C 1.424 177.532 176.300 -0.319 0.000 1.131 276 R CA 1.812 57.610 56.100 -0.503 0.000 0.960 276 R CB -0.388 29.544 30.300 -0.614 0.000 0.856 276 R HN 0.460 nan 8.270 nan 0.000 0.436 277 D N 0.686 120.946 120.400 -0.233 0.000 2.144 277 D HA -0.166 4.472 4.640 -0.003 0.000 0.199 277 D C 1.969 178.189 176.300 -0.132 0.000 0.984 277 D CA 0.970 54.875 54.000 -0.159 0.000 0.834 277 D CB -0.146 40.570 40.800 -0.140 0.000 0.955 277 D HN 0.277 nan 8.370 nan 0.000 0.465 278 L N -0.163 120.971 121.223 -0.148 0.000 2.093 278 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 278 L C 2.512 179.349 176.870 -0.055 0.000 1.085 278 L CA 0.773 55.557 54.840 -0.094 0.000 0.755 278 L CB -0.192 41.821 42.059 -0.076 0.000 0.904 278 L HN 0.039 nan 8.230 nan 0.000 0.435 279 M N -0.915 118.647 119.600 -0.063 0.000 2.098 279 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 279 M C 1.750 178.070 176.300 0.032 0.000 1.072 279 M CA 1.605 56.898 55.300 -0.010 0.000 1.133 279 M CB -0.073 32.529 32.600 0.002 0.000 1.344 279 M HN 0.240 nan 8.290 nan 0.000 0.414 280 V N -3.451 116.455 119.914 -0.012 0.000 3.380 280 V HA 0.582 4.700 4.120 -0.003 0.000 0.307 280 V C 0.610 176.692 176.094 -0.021 0.000 1.434 280 V CA -0.018 62.285 62.300 0.006 0.000 1.075 280 V CB -0.788 31.034 31.823 -0.001 0.000 0.954 280 V HN 0.597 nan 8.190 nan 0.000 0.444 281 G N 1.103 109.881 108.800 -0.037 0.000 2.782 281 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.228 281 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.228 281 G C -0.643 174.234 174.900 -0.038 0.000 1.372 281 G CA 0.104 45.185 45.100 -0.032 0.000 0.862 281 G HN 1.025 nan 8.290 nan 0.000 0.547 282 N N -0.508 118.178 118.700 -0.023 0.000 2.697 282 N HA 0.163 4.901 4.740 -0.003 0.000 0.271 282 N C 0.651 176.160 175.510 -0.002 0.000 1.149 282 N CA -0.185 52.856 53.050 -0.016 0.000 0.939 282 N CB 1.557 40.032 38.487 -0.020 0.000 1.534 282 N HN 0.771 nan 8.380 nan 0.000 0.556 283 K N 1.927 122.328 120.400 0.001 0.000 2.280 283 K HA -0.133 4.185 4.320 -0.003 0.000 0.202 283 K C 1.461 178.068 176.600 0.011 0.000 1.047 283 K CA 1.228 57.519 56.287 0.006 0.000 0.942 283 K CB 0.290 32.792 32.500 0.004 0.000 0.739 283 K HN 0.267 nan 8.250 nan 0.000 0.457 284 K N 1.118 121.526 120.400 0.013 0.000 2.147 284 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 284 K C 1.556 178.171 176.600 0.024 0.000 1.049 284 K CA 1.244 57.541 56.287 0.017 0.000 0.936 284 K CB -0.183 32.328 32.500 0.019 0.000 0.722 284 K HN 0.203 nan 8.250 nan 0.000 0.446 285 L N 0.412 121.653 121.223 0.030 0.000 2.275 285 L HA -0.121 4.217 4.340 -0.003 0.000 0.215 285 L C 2.056 178.974 176.870 0.079 0.000 1.119 285 L CA 1.157 56.036 54.840 0.066 0.000 0.790 285 L CB -0.351 41.742 42.059 0.058 0.000 0.919 285 L HN 0.316 nan 8.230 nan 0.000 0.443 286 E N 0.433 120.657 120.200 0.040 0.000 2.072 286 E HA -0.243 4.105 4.350 -0.003 0.000 0.191 286 E C 1.946 178.550 176.600 0.006 0.000 0.985 286 E CA 1.435 57.848 56.400 0.022 0.000 0.801 286 E CB -0.011 29.695 29.700 0.011 0.000 0.750 286 E HN 0.629 nan 8.360 nan 0.000 0.452 287 E N 0.511 120.716 120.200 0.008 0.000 2.347 287 E HA -0.133 4.215 4.350 -0.003 0.000 0.196 287 E C 1.722 178.319 176.600 -0.005 0.000 1.008 287 E CA 0.700 57.099 56.400 -0.002 0.000 0.852 287 E CB -0.127 29.573 29.700 0.001 0.000 0.783 287 E HN 0.259 nan 8.360 nan 0.000 0.505 288 M N 0.238 119.850 119.600 0.020 0.000 2.561 288 M HA 0.178 4.656 4.480 -0.003 0.000 0.238 288 M C 0.980 177.256 176.300 -0.042 0.000 1.131 288 M CA 0.819 56.143 55.300 0.040 0.000 1.046 288 M CB 0.721 33.398 32.600 0.129 0.000 1.532 288 M HN 0.409 nan 8.290 nan 0.000 0.497 289 G N 0.327 109.061 108.800 -0.109 0.000 2.132 289 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.234 289 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.234 289 G C -0.318 174.283 174.900 -0.499 0.000 0.989 289 G CA -0.426 44.501 45.100 -0.289 0.000 0.676 289 G HN 0.563 nan 8.290 nan 0.000 0.522 290 Y N 0.456 120.736 120.300 -0.034 0.000 2.553 290 Y HA 0.459 5.007 4.550 -0.003 0.000 0.369 290 Y C 1.915 177.799 175.900 -0.026 0.000 0.964 290 Y CA -0.075 58.006 58.100 -0.032 0.000 1.156 290 Y CB 0.790 39.224 38.460 -0.044 0.000 1.218 290 Y HN 0.149 nan 8.280 nan 0.000 0.630 291 G N 0.129 108.957 108.800 0.047 0.000 2.440 291 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 291 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 291 G C 1.489 176.415 174.900 0.043 0.000 1.154 291 G CA 1.138 46.258 45.100 0.034 0.000 0.767 291 G HN 0.564 nan 8.290 nan 0.000 0.552 292 E N 0.329 120.561 120.200 0.052 0.000 2.047 292 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 292 E C 2.344 178.970 176.600 0.044 0.000 0.987 292 E CA 1.231 57.658 56.400 0.044 0.000 0.799 292 E CB -0.046 29.682 29.700 0.046 0.000 0.752 292 E HN 0.423 nan 8.360 nan 0.000 0.449 293 E N 0.452 120.691 120.200 0.065 0.000 2.153 293 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 293 E C 1.792 178.399 176.600 0.011 0.000 0.988 293 E CA 1.109 57.526 56.400 0.027 0.000 0.811 293 E CB -0.237 29.469 29.700 0.011 0.000 0.746 293 E HN 0.395 nan 8.360 nan 0.000 0.466 294 A N 0.552 123.392 122.820 0.033 0.000 2.019 294 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 294 A C 2.082 179.671 177.584 0.007 0.000 1.164 294 A CA 0.995 53.043 52.037 0.018 0.000 0.644 294 A CB -0.593 18.425 19.000 0.029 0.000 0.805 294 A HN 0.202 nan 8.150 nan 0.000 0.449 295 L N -1.171 120.059 121.223 0.012 0.000 2.017 295 L HA 0.086 4.424 4.340 -0.003 0.000 0.208 295 L C 1.574 178.449 176.870 0.008 0.000 1.073 295 L CA 0.851 55.698 54.840 0.012 0.000 0.745 295 L CB -1.220 40.849 42.059 0.017 0.000 0.894 295 L HN 0.669 nan 8.230 nan 0.000 0.432 296 G N -0.558 108.242 108.800 0.000 0.000 2.756 296 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.678 296 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.678 296 G C -0.124 174.781 174.900 0.008 0.000 1.349 296 G CA -0.480 44.618 45.100 -0.004 0.000 0.847 296 G HN 0.155 nan 8.290 nan 0.000 0.548 297 R N 0.592 121.096 120.500 0.007 0.000 2.507 297 R HA 0.175 4.513 4.340 -0.003 0.000 0.298 297 R C 1.032 177.348 176.300 0.027 0.000 0.999 297 R CA -0.074 56.029 56.100 0.005 0.000 1.082 297 R CB -0.849 29.435 30.300 -0.027 0.000 1.246 297 R HN 0.990 nan 8.270 nan 0.000 0.553 298 N N 1.184 119.930 118.700 0.076 0.000 2.714 298 N HA -0.223 4.515 4.740 -0.003 0.000 0.252 298 N C -1.134 174.451 175.510 0.126 0.000 1.014 298 N CA 0.839 53.982 53.050 0.155 0.000 0.735 298 N CB -0.559 37.996 38.487 0.114 0.000 0.924 298 N HN 0.441 nan 8.380 nan 0.000 0.540 299 A N 0.431 123.319 122.820 0.114 0.000 2.260 299 A HA 0.541 4.859 4.320 -0.003 0.000 0.308 299 A C 1.224 178.854 177.584 0.078 0.000 1.254 299 A CA -0.597 51.452 52.037 0.020 0.000 0.874 299 A CB 0.559 19.519 19.000 -0.066 0.000 1.153 299 A HN 0.509 nan 8.150 nan 0.000 0.527 300 I N 2.707 123.199 120.570 -0.130 0.000 3.684 300 I HA 0.220 4.388 4.170 -0.003 0.000 0.304 300 I C -0.190 175.908 176.117 -0.032 0.000 1.278 300 I CA 0.506 61.680 61.300 -0.210 0.000 1.272 300 I CB 0.225 37.912 38.000 -0.521 0.000 1.029 300 I HN 0.443 nan 8.210 nan 0.000 0.458 301 V N 0.349 120.254 119.914 -0.015 0.000 3.077 301 V HA 0.822 4.940 4.120 -0.003 0.000 0.299 301 V C -1.481 174.476 176.094 -0.228 0.000 1.276 301 V CA 0.086 62.389 62.300 0.006 0.000 0.993 301 V CB 1.832 33.746 31.823 0.152 0.000 1.076 301 V HN 0.085 nan 8.190 nan 0.000 0.434 302 A N 3.427 126.070 122.820 -0.294 0.000 2.588 302 A HA 1.068 5.386 4.320 -0.003 0.000 0.290 302 A C -0.289 176.865 177.584 -0.717 0.000 1.136 302 A CA -0.228 51.396 52.037 -0.688 0.000 0.681 302 A CB 1.732 20.540 19.000 -0.319 0.000 1.282 302 A HN 2.205 nan 8.150 nan 0.000 0.421 303 G N -1.234 107.103 108.800 -0.772 0.000 2.690 303 G HA2 0.624 4.582 3.960 -0.003 0.000 0.293 303 G HA3 0.624 4.582 3.960 -0.003 0.000 0.293 303 G C -2.025 172.561 174.900 -0.523 0.000 1.399 303 G CA -0.417 44.311 45.100 -0.621 0.000 0.890 303 G HN 1.178 nan 8.290 nan 0.000 0.485 304 F N 1.271 120.862 119.950 -0.598 0.000 2.499 304 F HA 0.407 4.932 4.527 -0.003 0.000 0.333 304 F C 1.359 177.024 175.800 -0.224 0.000 1.138 304 F CA -0.852 56.941 58.000 -0.345 0.000 0.945 304 F CB 2.244 41.133 39.000 -0.184 0.000 1.181 304 F HN 0.615 nan 8.300 nan 0.000 0.435 305 Q N 4.629 124.034 119.800 -0.657 0.000 2.014 305 Q HA 0.009 4.347 4.340 -0.003 0.000 0.207 305 Q C 1.639 177.371 176.000 -0.447 0.000 0.993 305 Q CA 2.549 58.081 55.803 -0.452 0.000 0.850 305 Q CB -0.380 28.139 28.738 -0.365 0.000 0.916 305 Q HN 1.129 nan 8.270 nan 0.000 0.417 306 G N 0.097 108.395 108.800 -0.836 0.000 3.377 306 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.304 306 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.304 306 G C -0.477 174.468 174.900 0.075 0.000 1.366 306 G CA 0.437 45.407 45.100 -0.216 0.000 1.020 306 G HN 0.543 nan 8.290 nan 0.000 0.621 307 Q N 0.834 120.709 119.800 0.125 0.000 2.373 307 Q HA 0.550 4.888 4.340 -0.003 0.000 0.255 307 Q C 1.325 177.359 176.000 0.056 0.000 0.980 307 Q CA -0.313 55.572 55.803 0.136 0.000 0.882 307 Q CB 0.940 29.752 28.738 0.124 0.000 1.249 307 Q HN 0.448 nan 8.270 nan 0.000 0.438 308 R N 1.502 122.039 120.500 0.061 0.000 2.206 308 R HA -0.028 4.310 4.340 -0.003 0.000 0.198 308 R C 1.605 177.978 176.300 0.121 0.000 0.986 308 R CA 0.593 56.746 56.100 0.087 0.000 1.029 308 R CB 0.303 30.634 30.300 0.053 0.000 0.966 308 R HN 0.673 nan 8.270 nan 0.000 0.487 309 Q N -0.206 119.663 119.800 0.116 0.000 2.061 309 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 309 Q C 1.644 177.792 176.000 0.247 0.000 0.984 309 Q CA 1.689 57.579 55.803 0.145 0.000 0.846 309 Q CB -0.331 28.483 28.738 0.125 0.000 0.902 309 Q HN 0.401 nan 8.270 nan 0.000 0.421 310 W N 0.926 122.300 121.300 0.123 0.000 2.407 310 W HA -0.117 4.541 4.660 -0.003 0.000 0.305 310 W C 1.628 178.345 176.519 0.330 0.000 1.196 310 W CA 2.116 59.620 57.345 0.265 0.000 1.311 310 W CB -0.390 29.152 29.460 0.137 0.000 1.135 310 W HN 0.319 nan 8.180 nan 0.000 0.514 311 T N -1.659 113.150 114.554 0.424 0.000 3.035 311 T HA -0.142 4.206 4.350 -0.003 0.000 0.268 311 T C 1.059 175.882 174.700 0.204 0.000 1.109 311 T CA 1.348 63.662 62.100 0.356 0.000 1.119 311 T CB -0.498 68.685 68.868 0.526 0.000 0.900 311 T HN -0.114 nan 8.240 nan 0.000 0.503 312 D N -0.337 120.152 120.400 0.148 0.000 2.348 312 D HA 0.069 4.707 4.640 -0.003 0.000 0.216 312 D C 0.926 177.264 176.300 0.063 0.000 0.970 312 D CA 0.665 54.720 54.000 0.090 0.000 0.889 312 D CB 0.019 40.858 40.800 0.065 0.000 0.912 312 D HN 0.650 nan 8.370 nan 0.000 0.524 313 Y N -1.740 118.425 120.300 -0.224 0.000 2.731 313 Y HA 0.163 4.711 4.550 -0.003 0.000 0.269 313 Y C -0.077 175.429 175.900 -0.656 0.000 1.156 313 Y CA -0.304 57.507 58.100 -0.481 0.000 1.191 313 Y CB 0.700 38.745 38.460 -0.692 0.000 1.382 313 Y HN -0.300 nan 8.280 nan 0.000 0.477 314 F N 1.799 121.450 119.950 -0.498 0.000 2.457 314 F HA 0.510 5.035 4.527 -0.003 0.000 0.330 314 F C -2.203 173.427 175.800 -0.284 0.000 1.069 314 F CA -2.885 54.732 58.000 -0.638 0.000 1.009 314 F CB 0.100 38.282 39.000 -1.363 0.000 1.276 314 F HN -0.217 nan 8.300 nan 0.000 0.492 315 P HA 0.039 nan 4.420 nan 0.000 0.266 315 P C -0.935 176.543 177.300 0.297 0.000 1.195 315 P CA -0.164 63.006 63.100 0.116 0.000 0.768 315 P CB 0.294 32.051 31.700 0.095 0.000 0.838 316 N N 0.950 119.741 118.700 0.152 0.000 2.317 316 N HA 0.115 4.853 4.740 -0.003 0.000 0.245 316 N C 1.157 176.736 175.510 0.115 0.000 1.294 316 N CA -0.167 52.988 53.050 0.175 0.000 0.924 316 N CB -0.574 37.787 38.487 -0.211 0.000 1.186 316 N HN 0.391 nan 8.380 nan 0.000 0.495 317 G N -1.482 107.365 108.800 0.078 0.000 3.181 317 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.219 317 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.219 317 G C 0.432 175.288 174.900 -0.073 0.000 1.182 317 G CA -0.193 44.854 45.100 -0.088 0.000 0.791 317 G HN 0.554 nan 8.290 nan 0.000 0.537 318 D N 0.712 121.063 120.400 -0.083 0.000 2.106 318 D HA -0.199 4.439 4.640 -0.003 0.000 0.191 318 D C 1.774 178.118 176.300 0.073 0.000 0.997 318 D CA 0.820 54.778 54.000 -0.069 0.000 0.834 318 D CB -0.310 40.431 40.800 -0.099 0.000 0.956 318 D HN 0.364 nan 8.370 nan 0.000 0.448 319 F N 0.666 120.653 119.950 0.061 0.000 2.146 319 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 319 F C 2.432 178.285 175.800 0.089 0.000 1.096 319 F CA 1.271 59.382 58.000 0.184 0.000 1.275 319 F CB -0.167 38.988 39.000 0.259 0.000 1.008 319 F HN -0.136 nan 8.300 nan 0.000 0.480 320 M N 0.394 119.992 119.600 -0.005 0.000 2.065 320 M HA -0.262 4.216 4.480 -0.003 0.000 0.259 320 M C 1.931 178.014 176.300 -0.362 0.000 1.069 320 M CA 2.313 57.475 55.300 -0.231 0.000 1.110 320 M CB -0.408 32.015 32.600 -0.295 0.000 1.328 320 M HN 0.187 nan 8.290 nan 0.000 0.405 321 E N -0.548 119.520 120.200 -0.220 0.000 2.153 321 E HA -0.149 4.200 4.350 -0.003 0.000 0.194 321 E C 1.822 178.346 176.600 -0.126 0.000 0.988 321 E CA 1.827 58.168 56.400 -0.098 0.000 0.811 321 E CB -0.086 29.602 29.700 -0.020 0.000 0.746 321 E HN 0.577 nan 8.360 nan 0.000 0.466 322 T N 0.874 115.338 114.554 -0.150 0.000 2.732 322 T HA -0.112 4.236 4.350 -0.003 0.000 0.261 322 T C 1.886 176.458 174.700 -0.212 0.000 1.040 322 T CA 0.765 62.797 62.100 -0.114 0.000 1.145 322 T CB -0.162 68.703 68.868 -0.005 0.000 0.866 322 T HN 0.041 nan 8.240 nan 0.000 0.427 323 I N 0.817 121.145 120.570 -0.403 0.000 2.252 323 I HA -0.052 4.116 4.170 -0.003 0.000 0.245 323 I C 1.841 177.728 176.117 -0.384 0.000 1.102 323 I CA 0.995 62.016 61.300 -0.465 0.000 1.385 323 I CB -0.347 37.246 38.000 -0.679 0.000 1.064 323 I HN 0.087 nan 8.210 nan 0.000 0.414 324 L N 0.682 121.698 121.223 -0.344 0.000 2.042 324 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 324 L C 2.143 178.940 176.870 -0.123 0.000 1.076 324 L CA 1.718 56.418 54.840 -0.233 0.000 0.749 324 L CB -1.232 40.598 42.059 -0.381 0.000 0.893 324 L HN 0.329 nan 8.230 nan 0.000 0.432 325 N N -1.119 117.506 118.700 -0.126 0.000 2.512 325 N HA -0.011 4.727 4.740 -0.003 0.000 0.183 325 N C 0.662 176.088 175.510 -0.141 0.000 1.073 325 N CA 0.199 53.196 53.050 -0.089 0.000 0.911 325 N CB 0.119 38.598 38.487 -0.013 0.000 0.964 325 N HN 0.251 nan 8.380 nan 0.000 0.447 326 S N 0.014 115.575 115.700 -0.232 0.000 2.614 326 S HA 0.092 4.560 4.470 -0.003 0.000 0.265 326 S C 1.224 175.626 174.600 -0.329 0.000 1.303 326 S CA -0.590 57.406 58.200 -0.340 0.000 1.000 326 S CB 1.174 64.011 63.200 -0.605 0.000 0.935 326 S HN 0.332 nan 8.310 nan 0.000 0.551 327 S N 0.236 115.773 115.700 -0.272 0.000 2.660 327 S HA 0.393 4.861 4.470 -0.003 0.000 0.227 327 S C -0.135 174.494 174.600 0.047 0.000 0.948 327 S CA -0.588 57.581 58.200 -0.052 0.000 0.948 327 S CB -0.929 62.363 63.200 0.153 0.000 0.779 327 S HN 0.644 nan 8.310 nan 0.000 0.487 328 F N -1.236 118.638 119.950 -0.127 0.000 2.769 328 F HA 0.753 5.278 4.527 -0.003 0.000 0.313 328 F C -1.439 174.164 175.800 -0.329 0.000 1.146 328 F CA -1.174 56.719 58.000 -0.178 0.000 0.934 328 F CB 0.229 39.202 39.000 -0.045 0.000 1.283 328 F HN 0.122 nan 8.300 nan 0.000 0.443 329 D N 0.266 120.458 120.400 -0.348 0.000 3.376 329 D HA 0.206 4.844 4.640 -0.003 0.000 0.344 329 D C 0.178 175.631 176.300 -1.411 0.000 1.428 329 D CA -0.304 53.063 54.000 -1.055 0.000 0.949 329 D CB -0.194 39.676 40.800 -1.551 0.000 1.451 329 D HN 0.712 nan 8.370 nan 0.000 0.578 330 W N -0.217 120.188 121.300 -1.490 0.000 2.424 330 W HA 0.171 4.830 4.660 -0.003 0.000 0.264 330 W C 0.637 176.827 176.519 -0.548 0.000 1.229 330 W CA 0.638 57.195 57.345 -1.314 0.000 1.208 330 W CB -0.905 28.142 29.460 -0.688 0.000 1.127 330 W HN 0.085 nan 8.180 nan 0.000 0.588 331 N N 0.638 119.012 118.700 -0.544 0.000 2.270 331 N HA 0.287 5.025 4.740 -0.003 0.000 0.198 331 N C 0.944 176.347 175.510 -0.177 0.000 1.117 331 N CA 1.263 54.174 53.050 -0.232 0.000 0.845 331 N CB 0.383 38.741 38.487 -0.214 0.000 0.980 331 N HN 0.330 nan 8.380 nan 0.000 0.486 332 G N 1.432 110.109 108.800 -0.205 0.000 2.549 332 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.404 332 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.404 332 G C -0.840 174.041 174.900 -0.031 0.000 1.292 332 G CA -0.717 44.341 45.100 -0.069 0.000 0.935 332 G HN 0.356 nan 8.290 nan 0.000 0.512 333 K N -0.176 120.261 120.400 0.061 0.000 2.326 333 K HA 0.636 4.954 4.320 -0.003 0.000 0.275 333 K C 0.517 177.134 176.600 0.029 0.000 1.018 333 K CA 0.266 56.640 56.287 0.145 0.000 0.962 333 K CB 0.828 33.472 32.500 0.240 0.000 0.953 333 K HN 1.128 nan 8.250 nan 0.000 0.475 334 R N -0.047 120.341 120.500 -0.187 0.000 2.728 334 R HA 0.541 4.879 4.340 -0.003 0.000 0.274 334 R C -1.548 174.140 176.300 -1.021 0.000 1.030 334 R CA -1.033 54.637 56.100 -0.717 0.000 0.876 334 R CB 0.851 30.889 30.300 -0.436 0.000 1.259 334 R HN 0.625 nan 8.270 nan 0.000 0.468 335 A N 1.615 123.701 122.820 -1.223 0.000 2.462 335 A HA 0.468 4.786 4.320 -0.003 0.000 0.243 335 A C -2.139 175.134 177.584 -0.518 0.000 1.076 335 A CA -1.175 50.533 52.037 -0.548 0.000 0.773 335 A CB -0.296 18.661 19.000 -0.073 0.000 1.010 335 A HN 0.532 nan 8.150 nan 0.000 0.493 336 P HA 0.217 nan 4.420 nan 0.000 0.272 336 P C -1.127 175.792 177.300 -0.634 0.000 1.240 336 P CA 0.330 63.174 63.100 -0.426 0.000 0.791 336 P CB 0.211 31.726 31.700 -0.309 0.000 0.978 337 Y N 0.487 120.626 120.300 -0.269 0.000 2.388 337 Y HA 0.258 4.806 4.550 -0.003 0.000 0.328 337 Y C 0.271 176.088 175.900 -0.139 0.000 0.963 337 Y CA -0.800 57.181 58.100 -0.199 0.000 1.240 337 Y CB 0.444 38.803 38.460 -0.168 0.000 1.118 337 Y HN 0.117 nan 8.280 nan 0.000 0.484 338 I N 4.982 125.513 120.570 -0.064 0.000 2.578 338 I HA -0.085 4.083 4.170 -0.003 0.000 0.286 338 I C -0.372 175.843 176.117 0.164 0.000 1.126 338 I CA 0.432 61.728 61.300 -0.007 0.000 1.380 338 I CB -1.181 36.779 38.000 -0.068 0.000 1.408 338 I HN 0.467 nan 8.210 nan 0.000 0.532 339 F N 5.326 125.273 119.950 -0.005 0.000 2.507 339 F HA 0.644 5.170 4.527 -0.003 0.000 0.328 339 F C 0.055 175.880 175.800 0.042 0.000 1.136 339 F CA -0.670 57.327 58.000 -0.004 0.000 0.930 339 F CB 1.523 40.489 39.000 -0.056 0.000 1.166 339 F HN 0.507 nan 8.300 nan 0.000 0.436 340 A N 4.192 126.892 122.820 -0.201 0.000 2.301 340 A HA 0.555 4.873 4.320 -0.003 0.000 0.298 340 A C 0.003 177.430 177.584 -0.262 0.000 1.185 340 A CA -0.357 51.677 52.037 -0.005 0.000 0.830 340 A CB 0.351 19.470 19.000 0.199 0.000 1.112 340 A HN 0.711 nan 8.150 nan 0.000 0.508 341 T N 1.876 116.038 114.554 -0.653 0.000 2.926 341 T HA 0.258 4.606 4.350 -0.003 0.000 0.307 341 T C 0.488 174.988 174.700 -0.333 0.000 1.059 341 T CA 0.574 62.261 62.100 -0.689 0.000 1.122 341 T CB 0.169 68.243 68.868 -1.323 0.000 0.972 341 T HN 0.810 nan 8.240 nan 0.000 0.545 342 E N 1.119 121.224 120.200 -0.158 0.000 2.660 342 E HA -0.302 4.046 4.350 -0.003 0.000 0.260 342 E C 0.326 176.923 176.600 -0.006 0.000 1.122 342 E CA 0.405 56.783 56.400 -0.038 0.000 0.755 342 E CB -1.353 28.390 29.700 0.072 0.000 1.345 342 E HN 0.727 nan 8.360 nan 0.000 0.421 343 N N 0.637 119.305 118.700 -0.055 0.000 2.710 343 N HA -0.203 4.535 4.740 -0.003 0.000 0.249 343 N C -0.958 174.607 175.510 0.091 0.000 1.059 343 N CA 1.390 54.435 53.050 -0.008 0.000 0.720 343 N CB -0.506 37.953 38.487 -0.048 0.000 0.983 343 N HN 0.424 nan 8.380 nan 0.000 0.544 344 D N 0.208 120.704 120.400 0.159 0.000 2.470 344 D HA 0.103 4.741 4.640 -0.003 0.000 0.226 344 D C 1.370 177.752 176.300 0.136 0.000 1.196 344 D CA -0.046 54.071 54.000 0.195 0.000 0.979 344 D CB -0.426 40.611 40.800 0.395 0.000 1.059 344 D HN 0.593 nan 8.370 nan 0.000 0.515 345 N N 3.160 121.878 118.700 0.030 0.000 2.223 345 N HA -0.194 4.544 4.740 -0.003 0.000 0.185 345 N C 1.708 177.165 175.510 -0.087 0.000 1.016 345 N CA 0.994 53.956 53.050 -0.148 0.000 0.863 345 N CB -0.281 37.838 38.487 -0.614 0.000 0.983 345 N HN 0.390 nan 8.380 nan 0.000 0.429 346 L N -0.753 120.412 121.223 -0.097 0.000 2.141 346 L HA -0.040 4.298 4.340 -0.003 0.000 0.209 346 L C 1.965 178.731 176.870 -0.173 0.000 1.094 346 L CA 1.056 55.783 54.840 -0.190 0.000 0.763 346 L CB -0.537 41.385 42.059 -0.227 0.000 0.908 346 L HN 0.279 nan 8.230 nan 0.000 0.437 347 N N 0.235 118.872 118.700 -0.105 0.000 2.300 347 N HA -0.087 4.651 4.740 -0.003 0.000 0.179 347 N C 1.832 177.268 175.510 -0.123 0.000 1.016 347 N CA 1.075 54.012 53.050 -0.189 0.000 0.876 347 N CB -0.046 38.204 38.487 -0.395 0.000 0.979 347 N HN 0.203 nan 8.380 nan 0.000 0.432 348 G N 0.719 109.529 108.800 0.016 0.000 2.418 348 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.217 348 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.217 348 G C 1.325 176.233 174.900 0.013 0.000 1.158 348 G CA 0.500 45.662 45.100 0.103 0.000 0.771 348 G HN 0.221 nan 8.290 nan 0.000 0.545 349 I N 1.492 122.007 120.570 -0.091 0.000 2.353 349 I HA -0.070 4.098 4.170 -0.003 0.000 0.248 349 I C 2.859 178.628 176.117 -0.580 0.000 1.119 349 I CA 0.970 62.094 61.300 -0.294 0.000 1.417 349 I CB -0.996 36.797 38.000 -0.345 0.000 1.078 349 I HN 0.102 nan 8.210 nan 0.000 0.421 350 S N 0.853 116.304 115.700 -0.415 0.000 2.370 350 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 350 S C 2.036 176.565 174.600 -0.119 0.000 1.033 350 S CA 1.436 59.454 58.200 -0.302 0.000 1.011 350 S CB -0.231 62.867 63.200 -0.170 0.000 0.852 350 S HN 0.386 nan 8.310 nan 0.000 0.457 351 M N 0.337 119.891 119.600 -0.077 0.000 2.132 351 M HA -0.038 4.440 4.480 -0.003 0.000 0.263 351 M C 2.185 178.551 176.300 0.110 0.000 1.065 351 M CA 1.019 56.338 55.300 0.031 0.000 1.122 351 M CB -0.439 32.186 32.600 0.041 0.000 1.365 351 M HN 0.234 nan 8.290 nan 0.000 0.411 352 L N 0.174 121.437 121.223 0.067 0.000 2.079 352 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 352 L C 2.028 179.091 176.870 0.322 0.000 1.081 352 L CA 1.895 56.842 54.840 0.178 0.000 0.752 352 L CB -0.673 41.456 42.059 0.118 0.000 0.896 352 L HN 0.218 nan 8.230 nan 0.000 0.433 353 F N -0.759 119.257 119.950 0.109 0.000 2.069 353 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 353 F C 2.375 178.220 175.800 0.075 0.000 1.113 353 F CA 0.604 58.648 58.000 0.075 0.000 1.214 353 F CB -0.900 38.129 39.000 0.048 0.000 0.978 353 F HN 0.283 nan 8.300 nan 0.000 0.474 354 G N -1.069 107.911 108.800 0.300 0.000 2.422 354 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 354 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 354 G C 1.342 176.356 174.900 0.190 0.000 1.146 354 G CA 0.691 45.910 45.100 0.198 0.000 0.769 354 G HN 0.432 nan 8.290 nan 0.000 0.547 355 Y N 1.005 121.379 120.300 0.124 0.000 2.145 355 Y HA -0.001 4.547 4.550 -0.003 0.000 0.286 355 Y C 2.502 178.480 175.900 0.130 0.000 1.145 355 Y CA 1.309 59.478 58.100 0.114 0.000 1.148 355 Y CB -0.146 38.369 38.460 0.090 0.000 0.981 355 Y HN 0.077 nan 8.280 nan 0.000 0.507 356 L N 0.002 121.246 121.223 0.035 0.000 2.362 356 L HA -0.186 4.152 4.340 -0.003 0.000 0.219 356 L C 1.919 178.760 176.870 -0.048 0.000 1.134 356 L CA 0.751 55.566 54.840 -0.041 0.000 0.807 356 L CB -0.322 41.804 42.059 0.110 0.000 0.927 356 L HN 0.375 nan 8.230 nan 0.000 0.447 357 L N -1.135 120.078 121.223 -0.016 0.000 2.477 357 L HA -0.006 4.332 4.340 -0.003 0.000 0.220 357 L C 2.148 179.008 176.870 -0.015 0.000 1.106 357 L CA 1.115 55.944 54.840 -0.019 0.000 0.851 357 L CB -0.109 41.949 42.059 -0.002 0.000 0.994 357 L HN 0.375 nan 8.230 nan 0.000 0.462 358 T N -6.824 107.712 114.554 -0.031 0.000 2.966 358 T HA 0.132 4.480 4.350 -0.003 0.000 0.254 358 T C 0.807 175.487 174.700 -0.034 0.000 0.961 358 T CA -0.035 62.065 62.100 0.001 0.000 0.915 358 T CB 0.263 69.165 68.868 0.056 0.000 1.186 358 T HN 0.104 nan 8.240 nan 0.000 0.505 359 N N 2.069 120.644 118.700 -0.208 0.000 2.800 359 N HA -0.126 4.612 4.740 -0.003 0.000 0.250 359 N C -0.073 175.448 175.510 0.018 0.000 1.078 359 N CA 1.640 54.536 53.050 -0.257 0.000 0.804 359 N CB -2.023 36.510 38.487 0.077 0.000 1.135 359 N HN 0.942 nan 8.380 nan 0.000 0.565 360 T N -3.106 111.510 114.554 0.103 0.000 2.918 360 T HA 0.797 5.145 4.350 -0.003 0.000 0.286 360 T C 0.462 175.358 174.700 0.327 0.000 1.026 360 T CA -0.273 61.943 62.100 0.194 0.000 1.031 360 T CB 2.505 71.452 68.868 0.132 0.000 1.046 360 T HN 0.365 nan 8.240 nan 0.000 0.479 361 A N 2.794 125.747 122.820 0.221 0.000 2.531 361 A HA 0.416 4.734 4.320 -0.003 0.000 0.236 361 A C 0.389 178.063 177.584 0.150 0.000 1.062 361 A CA -0.266 51.861 52.037 0.149 0.000 0.760 361 A CB -0.088 18.948 19.000 0.059 0.000 0.995 361 A HN 0.783 nan 8.150 nan 0.000 0.501 362 Q N 1.107 120.985 119.800 0.129 0.000 2.309 362 Q HA 0.453 4.791 4.340 -0.003 0.000 0.264 362 Q C -0.749 175.315 176.000 0.107 0.000 1.008 362 Q CA -0.642 55.234 55.803 0.123 0.000 0.853 362 Q CB 1.929 30.746 28.738 0.130 0.000 1.314 362 Q HN 0.610 nan 8.270 nan 0.000 0.448 363 I N 2.369 122.999 120.570 0.101 0.000 2.315 363 I HA 0.245 4.413 4.170 -0.003 0.000 0.291 363 I C -0.008 176.173 176.117 0.108 0.000 1.006 363 I CA -0.752 60.621 61.300 0.121 0.000 1.265 363 I CB -0.151 37.926 38.000 0.129 0.000 1.387 363 I HN 0.472 nan 8.210 nan 0.000 0.475 364 F N 6.002 125.939 119.950 -0.022 0.000 2.427 364 F HA 0.616 5.141 4.527 -0.003 0.000 0.352 364 F C 0.231 175.968 175.800 -0.106 0.000 1.100 364 F CA -0.334 57.618 58.000 -0.079 0.000 1.191 364 F CB 0.910 39.841 39.000 -0.114 0.000 1.128 364 F HN 0.602 nan 8.300 nan 0.000 0.533 365 A N 4.254 127.118 122.820 0.072 0.000 2.612 365 A HA 0.547 4.865 4.320 -0.003 0.000 0.293 365 A C -1.752 175.881 177.584 0.082 0.000 1.075 365 A CA -0.942 51.145 52.037 0.083 0.000 0.680 365 A CB 1.074 20.073 19.000 -0.002 0.000 1.279 365 A HN 0.536 nan 8.150 nan 0.000 0.411 366 D N 0.510 120.985 120.400 0.125 0.000 2.175 366 D HA 0.450 5.088 4.640 -0.003 0.000 0.248 366 D C -0.277 176.058 176.300 0.059 0.000 1.047 366 D CA -0.050 54.071 54.000 0.201 0.000 0.883 366 D CB 1.767 42.682 40.800 0.192 0.000 1.180 366 D HN 0.157 nan 8.370 nan 0.000 0.438 367 V N 3.704 123.641 119.914 0.038 0.000 2.276 367 V HA 0.087 4.206 4.120 -0.003 0.000 0.249 367 V C 1.525 177.645 176.094 0.042 0.000 1.160 367 V CA -0.155 62.127 62.300 -0.029 0.000 1.042 367 V CB 0.476 32.224 31.823 -0.124 0.000 1.224 367 V HN 0.402 nan 8.190 nan 0.000 0.496 368 R N 3.314 123.844 120.500 0.050 0.000 2.055 368 R HA 0.042 4.380 4.340 -0.003 0.000 0.226 368 R C 0.582 176.947 176.300 0.110 0.000 1.135 368 R CA 1.368 57.508 56.100 0.066 0.000 0.959 368 R CB 0.153 30.441 30.300 -0.021 0.000 0.854 368 R HN 0.614 nan 8.270 nan 0.000 0.431 369 T N -0.713 113.955 114.554 0.189 0.000 2.956 369 T HA 0.222 4.570 4.350 -0.003 0.000 0.312 369 T C -1.916 172.928 174.700 0.240 0.000 1.151 369 T CA -0.521 61.670 62.100 0.153 0.000 1.024 369 T CB 1.398 70.326 68.868 0.100 0.000 1.140 369 T HN 0.126 nan 8.240 nan 0.000 0.473 370 Y N 1.364 121.681 120.300 0.028 0.000 2.353 370 Y HA 0.596 5.145 4.550 -0.003 0.000 0.340 370 Y C -1.604 174.311 175.900 0.026 0.000 0.972 370 Y CA -2.035 56.135 58.100 0.116 0.000 1.157 370 Y CB 0.624 39.162 38.460 0.130 0.000 1.157 370 Y HN 0.702 nan 8.280 nan 0.000 0.495 371 W N 6.362 127.424 121.300 -0.397 0.000 2.283 371 W HA 0.459 5.117 4.660 -0.003 0.000 0.317 371 W C 0.080 176.172 176.519 -0.711 0.000 1.042 371 W CA -0.571 56.520 57.345 -0.423 0.000 1.348 371 W CB 1.202 30.594 29.460 -0.114 0.000 1.216 371 W HN 0.703 nan 8.180 nan 0.000 0.404 372 S N 3.176 118.533 115.700 -0.572 0.000 2.617 372 S HA 0.328 4.796 4.470 -0.003 0.000 0.269 372 S C -1.790 172.805 174.600 -0.008 0.000 1.292 372 S CA -1.048 56.984 58.200 -0.279 0.000 1.010 372 S CB 1.629 64.780 63.200 -0.082 0.000 0.944 372 S HN 0.241 nan 8.310 nan 0.000 0.536 373 P HA -0.129 nan 4.420 nan 0.000 0.216 373 P C 1.605 178.918 177.300 0.021 0.000 1.150 373 P CA 0.981 64.092 63.100 0.018 0.000 0.837 373 P CB 0.040 31.748 31.700 0.013 0.000 0.786 374 E N 0.021 120.240 120.200 0.031 0.000 2.077 374 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 374 E C 1.858 178.495 176.600 0.061 0.000 0.989 374 E CA 1.640 58.059 56.400 0.032 0.000 0.800 374 E CB -0.527 29.189 29.700 0.027 0.000 0.746 374 E HN 0.066 nan 8.360 nan 0.000 0.452 375 A N 0.667 123.544 122.820 0.094 0.000 1.898 375 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 375 A C 2.569 180.332 177.584 0.298 0.000 1.181 375 A CA 1.485 53.638 52.037 0.192 0.000 0.620 375 A CB -0.671 18.431 19.000 0.171 0.000 0.819 375 A HN 0.191 nan 8.150 nan 0.000 0.442 376 V N 0.201 120.257 119.914 0.237 0.000 2.343 376 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 376 V C 2.567 178.674 176.094 0.023 0.000 1.051 376 V CA 2.413 64.739 62.300 0.043 0.000 1.036 376 V CB -0.614 31.179 31.823 -0.049 0.000 0.654 376 V HN 0.587 nan 8.190 nan 0.000 0.451 377 K N 0.750 121.166 120.400 0.028 0.000 2.026 377 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 377 K C 2.307 178.923 176.600 0.027 0.000 1.048 377 K CA 1.656 57.948 56.287 0.008 0.000 0.929 377 K CB -0.427 32.065 32.500 -0.013 0.000 0.713 377 K HN 0.335 nan 8.250 nan 0.000 0.439 378 R N -0.367 120.163 120.500 0.050 0.000 2.081 378 R HA -0.068 4.270 4.340 -0.003 0.000 0.235 378 R C 1.745 178.081 176.300 0.059 0.000 1.131 378 R CA 1.585 57.717 56.100 0.053 0.000 0.960 378 R CB -0.079 30.260 30.300 0.065 0.000 0.856 378 R HN 0.099 nan 8.270 nan 0.000 0.436 379 V N -0.246 119.718 119.914 0.084 0.000 2.788 379 V HA -0.083 4.035 4.120 -0.003 0.000 0.251 379 V C 1.916 178.012 176.094 0.003 0.000 1.068 379 V CA 1.900 64.241 62.300 0.068 0.000 1.090 379 V CB 0.531 32.437 31.823 0.139 0.000 0.710 379 V HN 0.673 nan 8.190 nan 0.000 0.467 380 T N -4.423 110.121 114.554 -0.017 0.000 2.975 380 T HA 0.346 4.694 4.350 -0.003 0.000 0.261 380 T C 1.534 176.243 174.700 0.015 0.000 0.984 380 T CA 0.925 63.006 62.100 -0.031 0.000 0.911 380 T CB 0.976 69.793 68.868 -0.085 0.000 1.127 380 T HN 0.819 nan 8.240 nan 0.000 0.514 381 G N 1.030 109.847 108.800 0.028 0.000 2.162 381 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.260 381 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.260 381 G C -0.146 174.794 174.900 0.067 0.000 0.976 381 G CA 0.432 45.552 45.100 0.033 0.000 0.655 381 G HN 0.864 nan 8.290 nan 0.000 0.533 382 Y N 1.419 121.675 120.300 -0.074 0.000 2.361 382 Y HA 0.613 5.161 4.550 -0.003 0.000 0.332 382 Y C 0.276 176.129 175.900 -0.078 0.000 1.101 382 Y CA -0.265 57.786 58.100 -0.082 0.000 1.137 382 Y CB 1.647 40.039 38.460 -0.115 0.000 1.207 382 Y HN 0.055 nan 8.280 nan 0.000 0.463 383 T N 7.524 121.610 114.554 -0.780 0.000 2.743 383 T HA 0.338 4.686 4.350 -0.003 0.000 0.292 383 T C -0.183 173.924 174.700 -0.988 0.000 0.972 383 T CA -0.571 61.148 62.100 -0.636 0.000 0.967 383 T CB 0.105 68.745 68.868 -0.380 0.000 0.926 383 T HN 0.536 nan 8.240 nan 0.000 0.459 384 L N 3.972 124.877 121.223 -0.530 0.000 2.514 384 L HA 0.181 4.520 4.340 -0.003 0.000 0.280 384 L C 0.890 177.622 176.870 -0.230 0.000 1.223 384 L CA 0.389 55.053 54.840 -0.293 0.000 0.864 384 L CB 0.154 42.156 42.059 -0.095 0.000 1.118 384 L HN 0.650 nan 8.230 nan 0.000 0.494 385 E N 0.993 121.124 120.200 -0.115 0.000 2.393 385 E HA 0.608 4.956 4.350 -0.003 0.000 0.265 385 E C 0.437 177.024 176.600 -0.021 0.000 0.941 385 E CA -0.423 55.936 56.400 -0.069 0.000 0.801 385 E CB 1.441 31.115 29.700 -0.043 0.000 1.313 385 E HN 0.674 nan 8.360 nan 0.000 0.435 386 G N 1.038 109.824 108.800 -0.023 0.000 2.634 386 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.309 386 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.309 386 G C 0.800 175.689 174.900 -0.019 0.000 1.265 386 G CA 0.696 45.783 45.100 -0.020 0.000 0.998 386 G HN 0.569 nan 8.290 nan 0.000 0.551 387 R N 0.524 121.010 120.500 -0.024 0.000 2.127 387 R HA 0.027 4.365 4.340 -0.003 0.000 0.238 387 R C 2.923 179.229 176.300 0.010 0.000 1.134 387 R CA 1.683 57.772 56.100 -0.019 0.000 0.975 387 R CB -0.523 29.752 30.300 -0.041 0.000 0.865 387 R HN 0.665 nan 8.270 nan 0.000 0.447 388 A N 0.600 123.429 122.820 0.015 0.000 2.238 388 A HA 0.187 4.505 4.320 -0.003 0.000 0.208 388 A C 2.123 179.718 177.584 0.018 0.000 1.177 388 A CA 0.777 52.829 52.037 0.026 0.000 0.804 388 A CB -0.106 18.903 19.000 0.015 0.000 0.823 388 A HN 0.307 nan 8.150 nan 0.000 0.482 389 A N 0.881 123.703 122.820 0.002 0.000 2.032 389 A HA -0.187 4.131 4.320 -0.003 0.000 0.221 389 A C 1.516 179.111 177.584 0.019 0.000 1.165 389 A CA 1.638 53.669 52.037 -0.011 0.000 0.645 389 A CB -0.392 18.597 19.000 -0.018 0.000 0.807 389 A HN 0.545 nan 8.150 nan 0.000 0.453 390 N N -0.381 118.351 118.700 0.053 0.000 2.235 390 N HA 0.330 5.069 4.740 -0.003 0.000 0.209 390 N C 0.572 176.182 175.510 0.166 0.000 1.122 390 N CA 0.999 54.105 53.050 0.093 0.000 0.845 390 N CB 0.608 39.149 38.487 0.090 0.000 1.004 390 N HN 0.646 nan 8.380 nan 0.000 0.499 391 G N 1.215 110.104 108.800 0.148 0.000 2.515 391 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.686 391 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.686 391 G C -1.006 174.033 174.900 0.231 0.000 1.274 391 G CA -0.714 44.514 45.100 0.215 0.000 0.874 391 G HN 0.191 nan 8.290 nan 0.000 0.631 392 I N -2.150 118.575 120.570 0.258 0.000 3.074 392 I HA 0.882 5.050 4.170 -0.003 0.000 0.310 392 I C -0.519 175.895 176.117 0.495 0.000 1.153 392 I CA -1.746 59.747 61.300 0.322 0.000 0.993 392 I CB 2.451 40.601 38.000 0.250 0.000 1.237 392 I HN 0.539 nan 8.210 nan 0.000 0.443 393 I N 2.330 123.223 120.570 0.538 0.000 2.406 393 I HA 0.308 4.476 4.170 -0.003 0.000 0.290 393 I C -0.477 176.022 176.117 0.637 0.000 0.999 393 I CA -0.440 61.202 61.300 0.569 0.000 1.124 393 I CB 1.608 39.895 38.000 0.477 0.000 1.289 393 I HN 0.651 nan 8.210 nan 0.000 0.441 394 H N 7.210 126.562 119.070 0.470 0.000 2.782 394 H HA 0.412 4.966 4.556 -0.003 0.000 0.285 394 H C -1.028 174.341 175.328 0.068 0.000 1.093 394 H CA -0.687 55.472 56.048 0.185 0.000 1.410 394 H CB 0.691 30.593 29.762 0.234 0.000 1.439 394 H HN 0.429 nan 8.280 nan 0.000 0.469 395 L N 7.979 129.290 121.223 0.146 0.000 2.265 395 L HA 0.384 4.722 4.340 -0.003 0.000 0.289 395 L C -0.408 176.412 176.870 -0.085 0.000 1.033 395 L CA -0.436 54.405 54.840 0.002 0.000 0.814 395 L CB 1.274 43.332 42.059 -0.002 0.000 1.203 395 L HN 0.647 nan 8.230 nan 0.000 0.423 396 I N 3.216 123.708 120.570 -0.131 0.000 2.637 396 I HA 0.260 4.428 4.170 -0.003 0.000 0.285 396 I C -0.951 175.152 176.117 -0.023 0.000 1.222 396 I CA -0.372 60.857 61.300 -0.119 0.000 1.067 396 I CB 1.471 39.290 38.000 -0.301 0.000 1.279 396 I HN 0.538 nan 8.210 nan 0.000 0.441 397 N N 3.641 122.308 118.700 -0.054 0.000 2.399 397 N HA 0.143 4.881 4.740 -0.003 0.000 0.250 397 N C 0.717 175.974 175.510 -0.421 0.000 1.272 397 N CA 0.429 53.405 53.050 -0.122 0.000 0.928 397 N CB 1.224 39.653 38.487 -0.096 0.000 1.158 397 N HN 0.560 nan 8.380 nan 0.000 0.463 398 S N 0.214 115.507 115.700 -0.678 0.000 3.048 398 S HA 0.263 4.731 4.470 -0.003 0.000 0.254 398 S C 1.104 174.708 174.600 -1.659 0.000 1.084 398 S CA 0.141 57.387 58.200 -1.591 0.000 1.195 398 S CB -1.048 61.631 63.200 -0.868 0.000 0.870 398 S HN 0.891 nan 8.310 nan 0.000 0.483 399 G N -0.819 107.233 108.800 -1.247 0.000 2.336 399 G HA2 0.131 4.089 3.960 -0.003 0.000 0.194 399 G HA3 0.131 4.089 3.960 -0.003 0.000 0.194 399 G C 0.027 174.713 174.900 -0.357 0.000 0.999 399 G CA -0.305 44.354 45.100 -0.736 0.000 0.669 399 G HN 1.295 nan 8.290 nan 0.000 0.482 400 A N -0.214 122.397 122.820 -0.349 0.000 2.365 400 A HA 1.122 5.440 4.320 -0.003 0.000 0.318 400 A C -0.047 177.446 177.584 -0.152 0.000 1.091 400 A CA 0.285 52.195 52.037 -0.212 0.000 0.763 400 A CB 1.762 20.629 19.000 -0.221 0.000 1.248 400 A HN 2.209 nan 8.150 nan 0.000 0.442 401 A N 0.598 123.390 122.820 -0.047 0.000 2.573 401 A HA 0.729 5.047 4.320 -0.003 0.000 0.299 401 A C -0.165 177.524 177.584 0.174 0.000 1.060 401 A CA -0.004 52.081 52.037 0.079 0.000 0.736 401 A CB 0.180 19.233 19.000 0.090 0.000 1.280 401 A HN 2.558 nan 8.150 nan 0.000 0.401 402 A N 1.376 124.279 122.820 0.138 0.000 2.540 402 A HA 0.442 4.761 4.320 -0.003 0.000 0.239 402 A C 1.103 178.752 177.584 0.107 0.000 1.061 402 A CA 0.158 52.231 52.037 0.060 0.000 0.758 402 A CB -0.335 18.676 19.000 0.018 0.000 0.991 402 A HN 1.265 nan 8.150 nan 0.000 0.502 403 L N 1.300 122.535 121.223 0.019 0.000 2.353 403 L HA -0.190 4.148 4.340 -0.003 0.000 0.220 403 L C 1.354 178.174 176.870 -0.083 0.000 1.133 403 L CA 1.382 56.237 54.840 0.025 0.000 0.798 403 L CB -0.619 41.500 42.059 0.100 0.000 0.922 403 L HN 0.741 nan 8.230 nan 0.000 0.445 404 D N 0.459 120.831 120.400 -0.046 0.000 2.218 404 D HA -0.139 4.499 4.640 -0.003 0.000 0.204 404 D C 2.165 178.388 176.300 -0.128 0.000 0.976 404 D CA 1.196 55.178 54.000 -0.030 0.000 0.853 404 D CB -0.225 40.580 40.800 0.009 0.000 0.939 404 D HN 0.327 nan 8.370 nan 0.000 0.481 405 G N 0.277 108.963 108.800 -0.189 0.000 2.535 405 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.218 405 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.218 405 G C 1.673 176.185 174.900 -0.646 0.000 1.122 405 G CA 1.391 46.350 45.100 -0.235 0.000 0.769 405 G HN 0.408 nan 8.290 nan 0.000 0.549 406 T N -2.223 111.780 114.554 -0.919 0.000 2.833 406 T HA 0.201 4.549 4.350 -0.003 0.000 0.269 406 T C 2.133 176.669 174.700 -0.273 0.000 1.054 406 T CA 1.188 62.845 62.100 -0.738 0.000 1.135 406 T CB -0.371 68.216 68.868 -0.468 0.000 0.869 406 T HN 1.323 nan 8.240 nan 0.000 0.466 407 G N 1.113 109.802 108.800 -0.184 0.000 2.143 407 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.248 407 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.248 407 G C 0.687 175.546 174.900 -0.067 0.000 0.991 407 G CA 0.365 45.418 45.100 -0.077 0.000 0.689 407 G HN 0.509 nan 8.290 nan 0.000 0.522 408 E N 0.124 120.274 120.200 -0.083 0.000 2.285 408 E HA -0.002 4.346 4.350 -0.003 0.000 0.194 408 E C 1.463 178.028 176.600 -0.059 0.000 0.997 408 E CA 0.433 56.798 56.400 -0.057 0.000 0.845 408 E CB 0.041 29.711 29.700 -0.050 0.000 0.782 408 E HN 0.807 nan 8.360 nan 0.000 0.491 409 Q N 0.819 120.577 119.800 -0.071 0.000 2.330 409 Q HA 0.101 4.439 4.340 -0.003 0.000 0.279 409 Q C -0.452 175.488 176.000 -0.100 0.000 1.024 409 Q CA 0.641 56.393 55.803 -0.085 0.000 0.900 409 Q CB 0.702 29.380 28.738 -0.100 0.000 1.221 409 Q HN -0.112 nan 8.270 nan 0.000 0.396 410 T N 2.731 117.229 114.554 -0.093 0.000 2.893 410 T HA 0.523 4.871 4.350 -0.003 0.000 0.293 410 T C -0.957 173.690 174.700 -0.088 0.000 1.027 410 T CA -0.884 61.166 62.100 -0.083 0.000 0.988 410 T CB 1.601 70.436 68.868 -0.055 0.000 1.043 410 T HN 0.397 nan 8.240 nan 0.000 0.461 411 K N 1.835 122.186 120.400 -0.082 0.000 2.535 411 K HA 0.365 4.683 4.320 -0.003 0.000 0.250 411 K C -1.060 175.517 176.600 -0.039 0.000 0.948 411 K CA -0.523 55.722 56.287 -0.070 0.000 0.796 411 K CB 0.989 33.433 32.500 -0.093 0.000 1.216 411 K HN 0.565 nan 8.250 nan 0.000 0.432 412 D N 3.170 123.552 120.400 -0.030 0.000 2.751 412 D HA -0.181 4.457 4.640 -0.003 0.000 0.233 412 D C 0.590 176.884 176.300 -0.009 0.000 1.149 412 D CA 1.934 55.925 54.000 -0.015 0.000 0.682 412 D CB -1.215 39.582 40.800 -0.006 0.000 1.068 412 D HN 1.106 nan 8.370 nan 0.000 0.429 413 G N -0.580 108.211 108.800 -0.015 0.000 2.179 413 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.257 413 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.257 413 G C 0.180 175.080 174.900 -0.002 0.000 1.010 413 G CA 0.991 46.085 45.100 -0.010 0.000 0.736 413 G HN 0.526 nan 8.290 nan 0.000 0.513 414 K N 0.584 120.982 120.400 -0.003 0.000 2.318 414 K HA 0.546 4.864 4.320 -0.003 0.000 0.249 414 K C -2.661 173.937 176.600 -0.003 0.000 0.942 414 K CA -2.241 54.055 56.287 0.016 0.000 0.808 414 K CB 2.887 35.411 32.500 0.041 0.000 1.189 414 K HN -0.009 nan 8.250 nan 0.000 0.428 415 P HA 0.038 nan 4.420 nan 0.000 0.276 415 P C -0.613 176.666 177.300 -0.036 0.000 1.243 415 P CA -0.204 62.895 63.100 -0.001 0.000 0.768 415 P CB 0.905 32.632 31.700 0.044 0.000 0.856 416 V N 1.554 121.356 119.914 -0.187 0.000 3.203 416 V HA 0.634 4.752 4.120 -0.003 0.000 0.305 416 V C -1.068 174.752 176.094 -0.458 0.000 1.361 416 V CA -1.150 60.813 62.300 -0.562 0.000 1.066 416 V CB 2.045 33.377 31.823 -0.818 0.000 1.085 416 V HN 0.297 nan 8.190 nan 0.000 0.456 417 I N 1.237 121.403 120.570 -0.674 0.000 2.478 417 I HA 0.549 4.717 4.170 -0.003 0.000 0.287 417 I C -0.429 175.499 176.117 -0.316 0.000 1.042 417 I CA -0.520 60.614 61.300 -0.276 0.000 1.067 417 I CB 2.032 40.008 38.000 -0.039 0.000 1.233 417 I HN 0.727 nan 8.210 nan 0.000 0.431 418 K N 6.173 126.442 120.400 -0.218 0.000 2.238 418 K HA 0.618 4.936 4.320 -0.003 0.000 0.239 418 K C -2.678 173.800 176.600 -0.202 0.000 0.987 418 K CA -1.865 54.286 56.287 -0.227 0.000 0.857 418 K CB 0.947 33.303 32.500 -0.239 0.000 1.154 418 K HN 0.152 nan 8.250 nan 0.000 0.439 419 P HA -0.064 nan 4.420 nan 0.000 0.269 419 P C -0.065 176.930 177.300 -0.508 0.000 1.209 419 P CA -0.075 62.727 63.100 -0.497 0.000 0.776 419 P CB 0.173 31.190 31.700 -1.139 0.000 0.876 420 Y N 2.107 122.258 120.300 -0.248 0.000 2.193 420 Y HA -0.271 4.277 4.550 -0.004 0.000 0.285 420 Y C 1.740 177.582 175.900 -0.098 0.000 1.166 420 Y CA 1.144 59.188 58.100 -0.093 0.000 1.181 420 Y CB -2.075 36.407 38.460 0.037 0.000 0.976 420 Y HN 0.400 nan 8.280 nan 0.000 0.520 421 Y N 0.248 119.962 120.300 -0.978 0.000 2.680 421 Y HA 0.163 4.711 4.550 -0.003 0.000 0.303 421 Y C 1.159 176.863 175.900 -0.326 0.000 1.166 421 Y CA 0.482 58.164 58.100 -0.696 0.000 1.344 421 Y CB -0.815 37.181 38.460 -0.774 0.000 1.002 421 Y HN 0.303 nan 8.280 nan 0.000 0.537 422 E N 0.559 120.512 120.200 -0.412 0.000 2.526 422 E HA 0.222 4.570 4.350 -0.003 0.000 0.208 422 E C -0.003 176.497 176.600 -0.167 0.000 0.997 422 E CA -0.231 56.019 56.400 -0.250 0.000 0.961 422 E CB 0.365 29.875 29.700 -0.316 0.000 1.030 422 E HN 0.377 nan 8.360 nan 0.000 0.483 423 L N 2.382 123.523 121.223 -0.137 0.000 2.456 423 L HA 0.062 4.400 4.340 -0.003 0.000 0.272 423 L C 0.911 177.741 176.870 -0.066 0.000 1.189 423 L CA 0.152 54.944 54.840 -0.079 0.000 0.846 423 L CB 0.358 42.406 42.059 -0.018 0.000 1.111 423 L HN 0.070 nan 8.230 nan 0.000 0.475 424 T N -2.736 111.775 114.554 -0.072 0.000 2.944 424 T HA 0.210 4.558 4.350 -0.003 0.000 0.284 424 T C 0.634 175.290 174.700 -0.074 0.000 1.010 424 T CA -0.938 61.124 62.100 -0.064 0.000 1.025 424 T CB 1.592 70.423 68.868 -0.061 0.000 1.079 424 T HN 0.479 nan 8.240 nan 0.000 0.516 425 D N 0.131 120.493 120.400 -0.063 0.000 2.178 425 D HA -0.113 4.525 4.640 -0.003 0.000 0.201 425 D C 1.700 177.947 176.300 -0.089 0.000 0.980 425 D CA 1.203 55.159 54.000 -0.073 0.000 0.842 425 D CB 0.005 40.778 40.800 -0.046 0.000 0.948 425 D HN 0.850 nan 8.370 nan 0.000 0.472 426 E N 0.541 120.698 120.200 -0.072 0.000 2.106 426 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 426 E C 1.335 177.884 176.600 -0.084 0.000 0.984 426 E CA 0.817 57.176 56.400 -0.069 0.000 0.806 426 E CB 0.257 29.925 29.700 -0.052 0.000 0.750 426 E HN 0.110 nan 8.360 nan 0.000 0.458 427 D N 0.593 120.937 120.400 -0.092 0.000 2.104 427 D HA -0.186 4.452 4.640 -0.003 0.000 0.194 427 D C 2.067 178.287 176.300 -0.134 0.000 0.994 427 D CA 1.137 55.081 54.000 -0.094 0.000 0.830 427 D CB -0.210 40.539 40.800 -0.086 0.000 0.959 427 D HN 0.325 nan 8.370 nan 0.000 0.452 428 I N 0.871 121.300 120.570 -0.236 0.000 2.179 428 I HA -0.229 3.939 4.170 -0.003 0.000 0.242 428 I C 2.577 178.495 176.117 -0.332 0.000 1.088 428 I CA 0.944 61.939 61.300 -0.508 0.000 1.357 428 I CB -0.258 37.326 38.000 -0.693 0.000 1.051 428 I HN -0.056 nan 8.210 nan 0.000 0.409 429 K N 1.697 121.982 120.400 -0.193 0.000 2.063 429 K HA -0.226 4.092 4.320 -0.003 0.000 0.208 429 K C 2.084 178.648 176.600 -0.060 0.000 1.048 429 K CA 1.717 57.940 56.287 -0.107 0.000 0.928 429 K CB -0.037 32.417 32.500 -0.077 0.000 0.713 429 K HN 0.278 nan 8.250 nan 0.000 0.442 430 K N -0.012 120.353 120.400 -0.057 0.000 2.097 430 K HA -0.122 4.196 4.320 -0.003 0.000 0.206 430 K C 2.327 178.924 176.600 -0.004 0.000 1.049 430 K CA 1.488 57.758 56.287 -0.028 0.000 0.933 430 K CB -0.179 32.299 32.500 -0.036 0.000 0.717 430 K HN 0.208 nan 8.250 nan 0.000 0.442 431 C N 0.919 120.222 119.300 0.005 0.000 2.429 431 C HA -0.084 4.374 4.460 -0.003 0.000 0.277 431 C C 2.509 177.583 174.990 0.139 0.000 1.262 431 C CA 0.609 59.670 59.018 0.072 0.000 1.733 431 C CB -0.775 27.088 27.740 0.206 0.000 2.010 431 C HN 0.414 nan 8.230 nan 0.000 0.483 432 L N 0.277 121.596 121.223 0.159 0.000 2.056 432 L HA -0.132 4.207 4.340 -0.003 0.000 0.207 432 L C 2.609 179.558 176.870 0.131 0.000 1.078 432 L CA 1.508 56.467 54.840 0.199 0.000 0.749 432 L CB -0.680 41.459 42.059 0.134 0.000 0.901 432 L HN 0.412 nan 8.230 nan 0.000 0.433 433 E N 0.004 120.243 120.200 0.066 0.000 2.204 433 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 433 E C 1.895 178.533 176.600 0.065 0.000 0.989 433 E CA 0.923 57.353 56.400 0.051 0.000 0.824 433 E CB -0.049 29.663 29.700 0.019 0.000 0.756 433 E HN 0.472 nan 8.360 nan 0.000 0.477 434 A N 0.851 123.710 122.820 0.065 0.000 2.251 434 A HA 0.067 4.385 4.320 -0.003 0.000 0.209 434 A C 0.663 178.315 177.584 0.113 0.000 1.187 434 A CA 0.207 52.284 52.037 0.067 0.000 0.823 434 A CB 0.296 19.312 19.000 0.026 0.000 0.846 434 A HN -0.011 nan 8.150 nan 0.000 0.486 435 T N 0.384 115.014 114.554 0.126 0.000 2.856 435 T HA 0.534 4.882 4.350 -0.003 0.000 0.283 435 T C -0.603 174.136 174.700 0.065 0.000 1.008 435 T CA -0.354 61.814 62.100 0.114 0.000 0.997 435 T CB 1.642 70.568 68.868 0.096 0.000 0.992 435 T HN 0.364 nan 8.240 nan 0.000 0.454 436 Q N 1.323 121.110 119.800 -0.021 0.000 2.337 436 Q HA 0.469 4.807 4.340 -0.003 0.000 0.270 436 Q C -1.466 174.490 176.000 -0.073 0.000 1.043 436 Q CA -0.641 55.197 55.803 0.058 0.000 0.794 436 Q CB 1.973 30.776 28.738 0.108 0.000 1.281 436 Q HN 0.540 nan 8.270 nan 0.000 0.446 437 F N 2.465 122.565 119.950 0.251 0.000 2.405 437 F HA 0.421 4.946 4.527 -0.003 0.000 0.355 437 F C 0.330 176.315 175.800 0.308 0.000 1.121 437 F CA -0.691 57.498 58.000 0.314 0.000 1.112 437 F CB 0.800 40.061 39.000 0.435 0.000 1.126 437 F HN 0.127 nan 8.300 nan 0.000 0.481 438 R N 3.185 123.918 120.500 0.389 0.000 2.514 438 R HA 0.439 4.777 4.340 -0.003 0.000 0.301 438 R C -2.863 173.608 176.300 0.286 0.000 0.962 438 R CA -2.619 53.669 56.100 0.313 0.000 0.882 438 R CB 0.926 31.348 30.300 0.203 0.000 1.143 438 R HN 0.257 nan 8.270 nan 0.000 0.452 439 P HA -0.041 nan 4.420 nan 0.000 0.265 439 P C -0.366 176.918 177.300 -0.026 0.000 1.193 439 P CA 0.354 63.412 63.100 -0.070 0.000 0.765 439 P CB 0.493 32.192 31.700 -0.002 0.000 0.823 440 A N 3.476 126.221 122.820 -0.126 0.000 2.483 440 A HA 0.165 4.483 4.320 -0.003 0.000 0.238 440 A C 0.342 178.056 177.584 0.216 0.000 1.070 440 A CA 0.205 52.286 52.037 0.074 0.000 0.770 440 A CB -0.287 18.696 19.000 -0.028 0.000 1.008 440 A HN 0.496 nan 8.150 nan 0.000 0.497 441 S N 1.366 117.314 115.700 0.413 0.000 2.429 441 S HA 0.191 4.659 4.470 -0.003 0.000 0.292 441 S C 1.668 176.468 174.600 0.334 0.000 1.183 441 S CA 0.255 58.639 58.200 0.308 0.000 1.088 441 S CB 0.391 63.766 63.200 0.291 0.000 1.018 441 S HN 0.968 nan 8.310 nan 0.000 0.511 442 T N 0.285 114.994 114.554 0.259 0.000 2.977 442 T HA -0.181 4.167 4.350 -0.003 0.000 0.271 442 T C 1.520 176.374 174.700 0.257 0.000 1.105 442 T CA 1.095 63.347 62.100 0.254 0.000 1.116 442 T CB -0.383 68.602 68.868 0.195 0.000 0.878 442 T HN 0.803 nan 8.240 nan 0.000 0.509 443 E N -0.433 119.919 120.200 0.253 0.000 2.204 443 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 443 E C 1.417 178.010 176.600 -0.011 0.000 0.989 443 E CA 0.854 57.344 56.400 0.150 0.000 0.824 443 E CB -0.363 29.250 29.700 -0.145 0.000 0.756 443 E HN 0.591 nan 8.360 nan 0.000 0.477 444 Y N -0.430 119.828 120.300 -0.070 0.000 2.464 444 Y HA 0.248 4.796 4.550 -0.003 0.000 0.288 444 Y C 0.368 175.947 175.900 -0.535 0.000 1.133 444 Y CA -0.291 57.579 58.100 -0.385 0.000 1.223 444 Y CB 0.493 38.548 38.460 -0.674 0.000 1.187 444 Y HN -0.063 nan 8.280 nan 0.000 0.539 445 F N 0.337 120.459 119.950 0.286 0.000 2.366 445 F HA 0.422 4.947 4.527 -0.003 0.000 0.357 445 F C 1.030 176.889 175.800 0.098 0.000 1.107 445 F CA -1.077 57.029 58.000 0.175 0.000 1.208 445 F CB 0.526 39.624 39.000 0.163 0.000 1.464 445 F HN -0.208 nan 8.300 nan 0.000 0.501 446 R N 0.791 121.398 120.500 0.178 0.000 2.159 446 R HA -0.124 4.214 4.340 -0.003 0.000 0.237 446 R C 2.177 178.492 176.300 0.025 0.000 1.131 446 R CA 1.301 57.448 56.100 0.078 0.000 0.982 446 R CB -0.287 30.035 30.300 0.036 0.000 0.868 446 R HN 0.759 nan 8.270 nan 0.000 0.453 447 G N -0.147 108.674 108.800 0.035 0.000 2.744 447 G HA2 0.271 4.229 3.960 -0.003 0.000 0.211 447 G HA3 0.271 4.229 3.960 -0.003 0.000 0.211 447 G C 0.623 175.481 174.900 -0.069 0.000 1.143 447 G CA 0.340 45.393 45.100 -0.080 0.000 0.788 447 G HN 0.591 nan 8.290 nan 0.000 0.534 448 G N -1.369 107.425 108.800 -0.010 0.000 2.568 448 G HA2 0.449 4.407 3.960 -0.003 0.000 0.222 448 G HA3 0.449 4.407 3.960 -0.003 0.000 0.222 448 G C 0.390 175.184 174.900 -0.177 0.000 1.321 448 G CA 0.151 45.185 45.100 -0.111 0.000 0.893 448 G HN 2.194 nan 8.290 nan 0.000 0.569 449 G N -2.950 105.597 108.800 -0.421 0.000 2.343 449 G HA2 0.535 4.493 3.960 -0.003 0.000 0.562 449 G HA3 0.535 4.493 3.960 -0.003 0.000 0.562 449 G C -1.304 173.096 174.900 -0.832 0.000 1.269 449 G CA 0.192 45.012 45.100 -0.466 0.000 1.011 449 G HN 1.886 nan 8.290 nan 0.000 0.498 450 Y N 0.669 120.822 120.300 -0.245 0.000 2.354 450 Y HA 0.640 5.188 4.550 -0.003 0.000 0.330 450 Y C 0.761 176.688 175.900 0.046 0.000 1.011 450 Y CA -0.188 57.815 58.100 -0.161 0.000 1.099 450 Y CB 2.277 40.465 38.460 -0.454 0.000 1.179 450 Y HN 0.952 nan 8.280 nan 0.000 0.442 451 S N 0.743 116.562 115.700 0.198 0.000 2.632 451 S HA 0.556 5.024 4.470 -0.003 0.000 0.271 451 S C -0.179 174.502 174.600 0.135 0.000 1.260 451 S CA -0.756 57.530 58.200 0.142 0.000 1.010 451 S CB 1.325 64.652 63.200 0.212 0.000 0.965 451 S HN 0.516 nan 8.310 nan 0.000 0.534 452 T N 2.267 116.817 114.554 -0.007 0.000 2.728 452 T HA 0.345 4.693 4.350 -0.003 0.000 0.296 452 T C -0.860 173.703 174.700 -0.228 0.000 0.940 452 T CA -0.208 61.777 62.100 -0.192 0.000 1.013 452 T CB 0.447 69.219 68.868 -0.160 0.000 0.912 452 T HN 0.715 nan 8.240 nan 0.000 0.484 453 D N 3.921 124.203 120.400 -0.197 0.000 2.453 453 D HA 0.506 5.144 4.640 -0.003 0.000 0.238 453 D C -0.791 175.507 176.300 -0.003 0.000 1.088 453 D CA -0.681 53.257 54.000 -0.103 0.000 0.854 453 D CB 0.196 41.008 40.800 0.021 0.000 1.076 453 D HN 0.343 nan 8.370 nan 0.000 0.533 454 F N 2.138 122.105 119.950 0.029 0.000 2.745 454 F HA 0.691 5.215 4.527 -0.003 0.000 0.316 454 F C -2.366 173.462 175.800 0.046 0.000 1.155 454 F CA -1.594 56.423 58.000 0.028 0.000 0.937 454 F CB 0.793 39.797 39.000 0.006 0.000 1.361 454 F HN 0.084 nan 8.300 nan 0.000 0.472 455 L N 1.910 123.411 121.223 0.464 0.000 2.406 455 L HA 0.592 4.930 4.340 -0.003 0.000 0.270 455 L C -0.555 176.447 176.870 0.221 0.000 0.982 455 L CA -0.138 54.857 54.840 0.259 0.000 0.843 455 L CB 1.347 43.412 42.059 0.010 0.000 1.225 455 L HN 0.811 nan 8.230 nan 0.000 0.412 456 T N 4.397 119.104 114.554 0.256 0.000 2.867 456 T HA 0.110 4.458 4.350 -0.003 0.000 0.297 456 T C 0.312 175.081 174.700 0.115 0.000 0.989 456 T CA 0.019 62.203 62.100 0.139 0.000 1.159 456 T CB -0.061 68.918 68.868 0.185 0.000 0.928 456 T HN 0.490 nan 8.240 nan 0.000 0.538 457 K N 2.065 122.505 120.400 0.067 0.000 2.414 457 K HA 0.290 4.608 4.320 -0.003 0.000 0.272 457 K C 1.096 177.766 176.600 0.118 0.000 0.993 457 K CA -0.338 55.992 56.287 0.072 0.000 0.964 457 K CB 0.441 32.965 32.500 0.040 0.000 0.925 457 K HN 0.733 nan 8.250 nan 0.000 0.487 458 G N -0.391 108.480 108.800 0.118 0.000 2.562 458 G HA2 0.411 4.369 3.960 -0.003 0.000 0.275 458 G HA3 0.411 4.369 3.960 -0.003 0.000 0.275 458 G C 0.696 175.682 174.900 0.142 0.000 1.196 458 G CA -0.074 45.115 45.100 0.148 0.000 0.908 458 G HN 0.749 nan 8.290 nan 0.000 0.524 459 G N -1.114 107.791 108.800 0.175 0.000 2.159 459 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.256 459 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.256 459 G C 0.404 175.474 174.900 0.282 0.000 0.977 459 G CA 0.684 45.891 45.100 0.178 0.000 0.652 459 G HN 0.867 nan 8.290 nan 0.000 0.531 460 M N 2.595 122.371 119.600 0.293 0.000 2.144 460 M HA 0.493 4.971 4.480 -0.003 0.000 0.356 460 M C -2.107 174.324 176.300 0.217 0.000 1.217 460 M CA -2.310 53.158 55.300 0.279 0.000 1.087 460 M CB 1.477 34.226 32.600 0.247 0.000 1.609 460 M HN 0.000 nan 8.290 nan 0.000 0.467 461 P HA 0.208 nan 4.420 nan 0.000 0.276 461 P C -1.329 175.753 177.300 -0.364 0.000 1.230 461 P CA -0.186 62.546 63.100 -0.613 0.000 0.776 461 P CB 0.775 31.872 31.700 -1.006 0.000 0.888 462 V N 0.066 119.896 119.914 -0.140 0.000 3.181 462 V HA 0.811 4.929 4.120 -0.003 0.000 0.308 462 V C -0.781 175.386 176.094 0.122 0.000 1.214 462 V CA -0.762 61.541 62.300 0.005 0.000 1.053 462 V CB 1.949 33.828 31.823 0.094 0.000 1.069 462 V HN 0.460 nan 8.190 nan 0.000 0.441 463 T N 3.173 117.756 114.554 0.048 0.000 2.928 463 T HA 0.671 5.019 4.350 -0.003 0.000 0.296 463 T C -0.449 174.238 174.700 -0.022 0.000 1.000 463 T CA -0.179 61.956 62.100 0.058 0.000 0.989 463 T CB 1.134 70.042 68.868 0.067 0.000 1.005 463 T HN 1.084 nan 8.240 nan 0.000 0.442 464 I N 0.881 121.401 120.570 -0.085 0.000 2.525 464 I HA 0.920 5.088 4.170 -0.003 0.000 0.301 464 I C -0.046 176.188 176.117 0.195 0.000 0.992 464 I CA -0.615 60.609 61.300 -0.126 0.000 1.162 464 I CB 1.853 39.533 38.000 -0.532 0.000 1.332 464 I HN 0.668 nan 8.210 nan 0.000 0.458 465 S N 3.974 119.844 115.700 0.283 0.000 2.607 465 S HA 0.865 5.333 4.470 -0.003 0.000 0.273 465 S C -0.813 173.992 174.600 0.342 0.000 1.148 465 S CA -0.953 57.474 58.200 0.378 0.000 0.833 465 S CB 2.234 65.558 63.200 0.207 0.000 1.130 465 S HN 0.963 nan 8.310 nan 0.000 0.470 466 R N 0.243 120.801 120.500 0.096 0.000 2.536 466 R HA 0.658 4.996 4.340 -0.003 0.000 0.269 466 R C -2.407 173.769 176.300 -0.206 0.000 1.113 466 R CA -0.623 55.432 56.100 -0.074 0.000 0.948 466 R CB 1.199 31.396 30.300 -0.172 0.000 1.237 466 R HN 0.841 nan 8.270 nan 0.000 0.441 467 L N 3.802 124.901 121.223 -0.206 0.000 2.295 467 L HA 0.656 4.994 4.340 -0.003 0.000 0.285 467 L C -1.111 175.574 176.870 -0.308 0.000 1.035 467 L CA -0.037 54.651 54.840 -0.255 0.000 0.806 467 L CB 1.308 43.183 42.059 -0.307 0.000 1.214 467 L HN 0.731 nan 8.230 nan 0.000 0.426 468 N N 5.094 123.603 118.700 -0.320 0.000 2.321 468 N HA 0.551 5.289 4.740 -0.003 0.000 0.290 468 N C -1.348 173.959 175.510 -0.338 0.000 1.212 468 N CA -0.399 52.470 53.050 -0.302 0.000 0.767 468 N CB 2.438 40.772 38.487 -0.256 0.000 1.494 468 N HN 0.493 nan 8.380 nan 0.000 0.479 469 I N 1.488 121.877 120.570 -0.302 0.000 2.382 469 I HA 0.320 4.488 4.170 -0.003 0.000 0.286 469 I C -0.685 175.325 176.117 -0.178 0.000 1.002 469 I CA -0.804 60.322 61.300 -0.290 0.000 1.135 469 I CB 1.827 39.636 38.000 -0.319 0.000 1.288 469 I HN -0.002 nan 8.210 nan 0.000 0.448 470 V N 5.928 125.757 119.914 -0.141 0.000 2.448 470 V HA 0.295 4.413 4.120 -0.003 0.000 0.295 470 V C 0.142 176.201 176.094 -0.058 0.000 1.025 470 V CA -1.006 61.240 62.300 -0.089 0.000 0.859 470 V CB 1.777 33.556 31.823 -0.073 0.000 0.988 470 V HN 0.574 nan 8.190 nan 0.000 0.431 471 K N 3.344 123.718 120.400 -0.045 0.000 2.484 471 K HA 0.373 4.691 4.320 -0.003 0.000 0.280 471 K C 1.122 177.713 176.600 -0.015 0.000 1.013 471 K CA 1.431 57.703 56.287 -0.025 0.000 1.029 471 K CB -0.005 32.482 32.500 -0.021 0.000 0.902 471 K HN 1.158 nan 8.250 nan 0.000 0.481 472 G N 2.688 111.487 108.800 -0.002 0.000 2.176 472 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.253 472 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.253 472 G C 0.168 175.078 174.900 0.017 0.000 0.979 472 G CA 0.341 45.444 45.100 0.006 0.000 0.641 472 G HN 0.607 nan 8.290 nan 0.000 0.530 473 L N -1.354 119.879 121.223 0.016 0.000 2.567 473 L HA 0.651 4.989 4.340 -0.003 0.000 0.228 473 L C 1.537 178.419 176.870 0.020 0.000 1.046 473 L CA 2.502 57.364 54.840 0.037 0.000 1.013 473 L CB 0.214 42.301 42.059 0.047 0.000 1.944 473 L HN 1.920 nan 8.230 nan 0.000 0.510 474 G N 0.258 109.040 108.800 -0.029 0.000 2.482 474 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.214 474 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.214 474 G C -2.643 172.128 174.900 -0.214 0.000 1.271 474 G CA -0.276 44.774 45.100 -0.084 0.000 0.944 474 G HN 0.345 nan 8.290 nan 0.000 0.568 475 P HA 0.487 nan 4.420 nan 0.000 0.271 475 P C -0.593 176.536 177.300 -0.286 0.000 1.216 475 P CA 0.212 63.019 63.100 -0.489 0.000 0.776 475 P CB 1.787 33.050 31.700 -0.730 0.000 0.881 476 V N 4.652 124.416 119.914 -0.248 0.000 2.851 476 V HA 0.450 4.568 4.120 -0.003 0.000 0.307 476 V C -1.435 174.566 176.094 -0.155 0.000 1.129 476 V CA -0.968 61.236 62.300 -0.161 0.000 0.932 476 V CB 2.202 33.965 31.823 -0.101 0.000 1.024 476 V HN 0.385 nan 8.190 nan 0.000 0.426 477 L N 6.333 127.497 121.223 -0.098 0.000 2.329 477 L HA 0.714 5.052 4.340 -0.003 0.000 0.279 477 L C -0.261 176.566 176.870 -0.070 0.000 1.014 477 L CA 0.268 55.066 54.840 -0.070 0.000 0.814 477 L CB 1.901 43.975 42.059 0.025 0.000 1.257 477 L HN 0.832 nan 8.230 nan 0.000 0.424 478 Q N 4.517 124.229 119.800 -0.147 0.000 2.365 478 Q HA 0.762 5.100 4.340 -0.003 0.000 0.269 478 Q C -1.437 174.578 176.000 0.026 0.000 1.061 478 Q CA -0.820 54.898 55.803 -0.141 0.000 0.816 478 Q CB 2.589 31.041 28.738 -0.475 0.000 1.325 478 Q HN 0.615 nan 8.270 nan 0.000 0.446 479 I N 0.727 121.448 120.570 0.252 0.000 2.730 479 I HA 0.738 4.906 4.170 -0.003 0.000 0.298 479 I C -1.199 175.242 176.117 0.540 0.000 1.089 479 I CA -1.121 60.399 61.300 0.366 0.000 1.041 479 I CB 2.509 40.647 38.000 0.229 0.000 1.235 479 I HN 0.857 nan 8.210 nan 0.000 0.423 480 A N 4.610 127.728 122.820 0.496 0.000 2.599 480 A HA 0.506 4.824 4.320 -0.003 0.000 0.281 480 A C -0.776 177.026 177.584 0.364 0.000 1.137 480 A CA -0.573 51.785 52.037 0.534 0.000 0.767 480 A CB 0.606 20.031 19.000 0.708 0.000 1.266 480 A HN 0.726 nan 8.150 nan 0.000 0.420 481 E N 0.754 121.051 120.200 0.162 0.000 2.349 481 E HA 0.612 4.960 4.350 -0.003 0.000 0.265 481 E C 0.678 177.353 176.600 0.125 0.000 1.064 481 E CA 0.419 56.833 56.400 0.023 0.000 0.886 481 E CB 1.535 31.019 29.700 -0.361 0.000 1.036 481 E HN 0.900 nan 8.360 nan 0.000 0.413 482 G N 0.729 109.639 108.800 0.182 0.000 2.411 482 G HA2 0.315 4.273 3.960 -0.003 0.000 0.269 482 G HA3 0.315 4.273 3.960 -0.003 0.000 0.269 482 G C -1.976 173.005 174.900 0.136 0.000 1.220 482 G CA -0.666 44.554 45.100 0.201 0.000 0.908 482 G HN 0.387 nan 8.290 nan 0.000 0.483 483 Y N -0.378 120.062 120.300 0.233 0.000 2.588 483 Y HA 0.634 5.182 4.550 -0.003 0.000 0.343 483 Y C 0.677 176.740 175.900 0.272 0.000 1.065 483 Y CA -0.242 58.005 58.100 0.245 0.000 1.038 483 Y CB 2.211 40.761 38.460 0.151 0.000 1.297 483 Y HN 0.766 nan 8.280 nan 0.000 0.467 484 T N -0.354 114.463 114.554 0.438 0.000 2.899 484 T HA 0.723 5.071 4.350 -0.003 0.000 0.284 484 T C -0.403 174.485 174.700 0.314 0.000 1.004 484 T CA -0.562 61.768 62.100 0.384 0.000 1.043 484 T CB 1.108 70.163 68.868 0.312 0.000 1.013 484 T HN 0.805 nan 8.240 nan 0.000 0.518 485 V N -1.561 118.534 119.914 0.301 0.000 3.078 485 V HA 0.689 4.807 4.120 -0.003 0.000 0.311 485 V C -1.369 174.836 176.094 0.184 0.000 1.138 485 V CA -1.171 61.250 62.300 0.203 0.000 1.007 485 V CB 2.229 34.141 31.823 0.148 0.000 1.045 485 V HN 0.898 nan 8.190 nan 0.000 0.432 486 D N 2.335 122.789 120.400 0.090 0.000 2.168 486 D HA 0.681 5.319 4.640 -0.003 0.000 0.246 486 D C -0.564 175.702 176.300 -0.057 0.000 1.050 486 D CA 0.012 54.036 54.000 0.040 0.000 0.857 486 D CB 2.265 43.079 40.800 0.023 0.000 1.169 486 D HN 0.566 nan 8.370 nan 0.000 0.453 487 L N 2.174 123.310 121.223 -0.145 0.000 2.322 487 L HA 0.430 4.768 4.340 -0.003 0.000 0.269 487 L C -2.184 174.539 176.870 -0.245 0.000 1.012 487 L CA -1.988 52.685 54.840 -0.278 0.000 0.815 487 L CB 1.662 43.425 42.059 -0.494 0.000 1.295 487 L HN 0.034 nan 8.230 nan 0.000 0.438 488 P HA -0.026 nan 4.420 nan 0.000 0.267 488 P C 0.411 177.594 177.300 -0.196 0.000 1.200 488 P CA 0.025 62.943 63.100 -0.303 0.000 0.772 488 P CB 0.638 32.041 31.700 -0.494 0.000 0.855 489 E N 1.847 121.987 120.200 -0.099 0.000 2.114 489 E HA -0.311 4.037 4.350 -0.003 0.000 0.199 489 E C 0.995 177.579 176.600 -0.026 0.000 1.008 489 E CA 1.745 58.135 56.400 -0.018 0.000 0.810 489 E CB 0.048 29.745 29.700 -0.005 0.000 0.739 489 E HN 0.448 nan 8.360 nan 0.000 0.456 490 E N -0.038 120.107 120.200 -0.091 0.000 2.150 490 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 490 E C 2.109 178.620 176.600 -0.149 0.000 0.985 490 E CA 1.171 57.511 56.400 -0.100 0.000 0.814 490 E CB -0.191 29.447 29.700 -0.104 0.000 0.752 490 E HN 0.162 nan 8.360 nan 0.000 0.466 491 V N 0.795 120.565 119.914 -0.240 0.000 2.283 491 V HA -0.252 3.866 4.120 -0.003 0.000 0.243 491 V C 2.329 178.258 176.094 -0.275 0.000 1.039 491 V CA 2.098 64.205 62.300 -0.322 0.000 1.016 491 V CB -0.658 30.835 31.823 -0.551 0.000 0.650 491 V HN 0.343 nan 8.190 nan 0.000 0.449 492 H N 0.878 119.788 119.070 -0.266 0.000 2.319 492 H HA -0.194 4.360 4.556 -0.003 0.000 0.299 492 H C 2.019 177.337 175.328 -0.018 0.000 1.092 492 H CA 2.238 58.218 56.048 -0.113 0.000 1.302 492 H CB -0.350 29.433 29.762 0.034 0.000 1.373 492 H HN 0.386 nan 8.280 nan 0.000 0.497 493 D N -0.196 120.093 120.400 -0.186 0.000 2.123 493 D HA -0.144 4.494 4.640 -0.003 0.000 0.196 493 D C 2.434 178.624 176.300 -0.183 0.000 0.992 493 D CA 1.457 55.342 54.000 -0.192 0.000 0.833 493 D CB -0.313 40.452 40.800 -0.058 0.000 0.954 493 D HN 0.330 nan 8.370 nan 0.000 0.455 494 V N 1.045 120.858 119.914 -0.169 0.000 2.358 494 V HA -0.180 3.938 4.120 -0.003 0.000 0.246 494 V C 2.612 178.621 176.094 -0.141 0.000 1.047 494 V CA 1.036 63.254 62.300 -0.136 0.000 1.035 494 V CB -0.387 31.353 31.823 -0.139 0.000 0.658 494 V HN 0.195 nan 8.190 nan 0.000 0.452 495 L N -0.023 121.057 121.223 -0.238 0.000 2.156 495 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 495 L C 2.345 179.233 176.870 0.031 0.000 1.095 495 L CA 1.732 56.452 54.840 -0.200 0.000 0.770 495 L CB -0.663 41.095 42.059 -0.503 0.000 0.914 495 L HN 0.390 nan 8.230 nan 0.000 0.439 496 D N 0.374 120.713 120.400 -0.102 0.000 2.097 496 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 496 D C 2.132 178.424 176.300 -0.014 0.000 0.984 496 D CA 1.160 55.116 54.000 -0.072 0.000 0.826 496 D CB 0.208 40.772 40.800 -0.393 0.000 0.973 496 D HN -0.072 nan 8.370 nan 0.000 0.460 497 K N 0.403 120.772 120.400 -0.052 0.000 2.147 497 K HA -0.121 4.197 4.320 -0.003 0.000 0.205 497 K C 2.035 178.632 176.600 -0.004 0.000 1.049 497 K CA 0.995 57.263 56.287 -0.032 0.000 0.936 497 K CB -0.461 32.017 32.500 -0.038 0.000 0.722 497 K HN 0.473 nan 8.250 nan 0.000 0.446 498 R N 0.057 120.582 120.500 0.042 0.000 2.320 498 R HA 0.124 4.462 4.340 -0.003 0.000 0.211 498 R C 0.800 177.161 176.300 0.102 0.000 0.931 498 R CA 0.524 56.669 56.100 0.074 0.000 1.071 498 R CB 0.004 30.379 30.300 0.126 0.000 1.025 498 R HN -0.091 nan 8.270 nan 0.000 0.495 499 T N -0.444 114.171 114.554 0.102 0.000 3.330 499 T HA 0.157 4.505 4.350 -0.003 0.000 0.185 499 T C -0.292 174.367 174.700 -0.067 0.000 0.874 499 T CA 0.024 62.186 62.100 0.103 0.000 1.268 499 T CB 0.409 69.445 68.868 0.280 0.000 1.866 499 T HN 0.082 nan 8.240 nan 0.000 0.395 500 D N 1.378 121.710 120.400 -0.114 0.000 2.752 500 D HA 0.202 4.840 4.640 -0.003 0.000 0.242 500 D C -2.146 174.017 176.300 -0.229 0.000 1.295 500 D CA -0.907 52.858 54.000 -0.392 0.000 0.846 500 D CB 1.727 41.980 40.800 -0.913 0.000 1.454 500 D HN 0.121 nan 8.370 nan 0.000 0.535 501 P HA -0.128 nan 4.420 nan 0.000 0.226 501 P C 1.103 178.402 177.300 -0.002 0.000 1.146 501 P CA 1.001 64.082 63.100 -0.032 0.000 0.773 501 P CB 0.026 31.707 31.700 -0.031 0.000 0.772 502 T N -7.052 107.467 114.554 -0.059 0.000 3.086 502 T HA 0.094 4.443 4.350 -0.003 0.000 0.250 502 T C 0.275 175.138 174.700 0.271 0.000 1.074 502 T CA -0.486 61.658 62.100 0.074 0.000 0.988 502 T CB -0.315 68.606 68.868 0.088 0.000 0.988 502 T HN -0.116 nan 8.240 nan 0.000 0.530 503 W N 2.513 123.801 121.300 -0.020 0.000 2.497 503 W HA 0.550 5.209 4.660 -0.003 0.000 0.359 503 W C -2.675 173.728 176.519 -0.192 0.000 1.131 503 W CA -3.214 54.076 57.345 -0.092 0.000 1.280 503 W CB 0.201 29.627 29.460 -0.056 0.000 1.319 503 W HN -0.148 nan 8.180 nan 0.000 0.626 504 P HA 0.129 nan 4.420 nan 0.000 0.281 504 P C -0.390 176.772 177.300 -0.230 0.000 1.252 504 P CA 0.125 62.906 63.100 -0.531 0.000 0.778 504 P CB 1.208 32.241 31.700 -1.112 0.000 0.895 505 T N 2.757 117.252 114.554 -0.098 0.000 2.823 505 T HA 0.472 4.820 4.350 -0.003 0.000 0.279 505 T C -0.283 174.421 174.700 0.005 0.000 0.998 505 T CA -0.049 62.052 62.100 0.003 0.000 0.994 505 T CB 0.742 69.658 68.868 0.079 0.000 0.960 505 T HN 0.272 nan 8.240 nan 0.000 0.448 506 T N 3.027 117.551 114.554 -0.050 0.000 2.881 506 T HA 0.339 4.687 4.350 -0.003 0.000 0.291 506 T C -1.065 173.644 174.700 0.015 0.000 0.990 506 T CA -0.620 61.511 62.100 0.051 0.000 0.976 506 T CB 0.601 69.555 68.868 0.144 0.000 0.970 506 T HN 0.513 nan 8.240 nan 0.000 0.438 507 W N 3.642 125.101 121.300 0.265 0.000 2.332 507 W HA 0.610 5.268 4.660 -0.003 0.000 0.306 507 W C -0.327 176.384 176.519 0.320 0.000 1.149 507 W CA -0.920 56.578 57.345 0.254 0.000 1.271 507 W CB 0.605 30.150 29.460 0.141 0.000 1.243 507 W HN 0.538 nan 8.180 nan 0.000 0.459 508 F N 4.501 124.686 119.950 0.392 0.000 2.469 508 F HA 0.730 5.255 4.527 -0.003 0.000 0.332 508 F C -1.000 174.968 175.800 0.280 0.000 1.103 508 F CA -1.418 56.750 58.000 0.280 0.000 0.979 508 F CB 1.119 40.226 39.000 0.178 0.000 1.137 508 F HN -0.063 nan 8.300 nan 0.000 0.463 509 V N 7.806 127.386 119.914 -0.557 0.000 2.443 509 V HA 0.407 4.525 4.120 -0.003 0.000 0.293 509 V C -2.265 173.309 176.094 -0.865 0.000 1.021 509 V CA -1.611 60.398 62.300 -0.486 0.000 0.848 509 V CB 1.669 33.439 31.823 -0.087 0.000 0.998 509 V HN 0.640 nan 8.190 nan 0.000 0.424 510 P HA 0.241 nan 4.420 nan 0.000 0.277 510 P C -0.770 176.529 177.300 -0.002 0.000 1.240 510 P CA -0.583 62.323 63.100 -0.323 0.000 0.798 510 P CB 0.934 32.684 31.700 0.084 0.000 0.979 511 N N 1.757 120.498 118.700 0.069 0.000 2.513 511 N HA 0.172 4.910 4.740 -0.003 0.000 0.268 511 N C 0.096 175.667 175.510 0.102 0.000 1.180 511 N CA 0.081 53.171 53.050 0.067 0.000 0.948 511 N CB 0.115 38.597 38.487 -0.007 0.000 1.083 511 N HN 0.376 nan 8.380 nan 0.000 0.455 512 L N 0.699 121.986 121.223 0.106 0.000 2.344 512 L HA 0.394 4.732 4.340 -0.003 0.000 0.272 512 L C 1.582 178.506 176.870 0.090 0.000 1.035 512 L CA -0.426 54.507 54.840 0.155 0.000 0.807 512 L CB 1.506 43.645 42.059 0.134 0.000 1.237 512 L HN 0.655 nan 8.230 nan 0.000 0.442 513 T N -3.737 110.891 114.554 0.123 0.000 2.975 513 T HA 0.202 4.550 4.350 -0.003 0.000 0.261 513 T C 1.114 175.862 174.700 0.080 0.000 0.984 513 T CA 0.393 62.532 62.100 0.066 0.000 0.911 513 T CB 0.637 69.523 68.868 0.029 0.000 1.127 513 T HN 0.932 nan 8.240 nan 0.000 0.514 514 G N 2.119 110.982 108.800 0.105 0.000 2.153 514 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.252 514 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.252 514 G C -0.213 174.734 174.900 0.079 0.000 0.994 514 G CA 0.611 45.760 45.100 0.081 0.000 0.698 514 G HN 1.105 nan 8.290 nan 0.000 0.521 515 E N -2.309 117.954 120.200 0.105 0.000 2.456 515 E HA 0.628 4.976 4.350 -0.003 0.000 0.278 515 E C 1.089 177.765 176.600 0.128 0.000 1.034 515 E CA -0.388 56.067 56.400 0.091 0.000 0.846 515 E CB 0.790 30.532 29.700 0.069 0.000 1.460 515 E HN 1.688 nan 8.360 nan 0.000 0.463 516 G N 0.836 109.692 108.800 0.092 0.000 2.652 516 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.318 516 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.318 516 G C 0.816 175.751 174.900 0.058 0.000 1.295 516 G CA 1.342 46.498 45.100 0.093 0.000 0.999 516 G HN 1.339 nan 8.290 nan 0.000 0.548 517 A N -1.054 121.777 122.820 0.019 0.000 2.379 517 A HA 0.662 4.981 4.320 -0.003 0.000 0.236 517 A C 0.903 178.239 177.584 -0.413 0.000 1.272 517 A CA 0.673 52.586 52.037 -0.207 0.000 0.886 517 A CB -0.096 18.716 19.000 -0.313 0.000 0.962 517 A HN 0.666 nan 8.150 nan 0.000 0.504 518 F N -0.507 119.460 119.950 0.028 0.000 2.855 518 F HA 0.279 4.804 4.527 -0.004 0.000 0.317 518 F C 1.592 177.411 175.800 0.032 0.000 1.169 518 F CA -0.295 57.727 58.000 0.037 0.000 1.299 518 F CB 0.486 39.511 39.000 0.041 0.000 0.962 518 F HN 0.196 nan 8.300 nan 0.000 0.506 519 K N 0.786 121.257 120.400 0.118 0.000 2.103 519 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 519 K C -0.354 176.298 176.600 0.087 0.000 1.052 519 K CA 1.600 57.944 56.287 0.095 0.000 0.945 519 K CB 0.142 32.680 32.500 0.064 0.000 0.722 519 K HN 0.473 nan 8.250 nan 0.000 0.443 520 D N -2.973 117.469 120.400 0.070 0.000 2.615 520 D HA 0.068 4.706 4.640 -0.003 0.000 0.267 520 D C 0.606 176.929 176.300 0.038 0.000 1.236 520 D CA -0.779 53.265 54.000 0.072 0.000 0.839 520 D CB 1.294 42.141 40.800 0.079 0.000 1.380 520 D HN -0.246 nan 8.370 nan 0.000 0.433 521 V N -0.281 119.668 119.914 0.059 0.000 2.407 521 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 521 V C 1.943 177.912 176.094 -0.208 0.000 1.055 521 V CA 1.703 64.020 62.300 0.029 0.000 1.049 521 V CB -1.042 30.906 31.823 0.208 0.000 0.662 521 V HN 0.650 nan 8.190 nan 0.000 0.455 522 Y N 1.709 121.669 120.300 -0.567 0.000 2.128 522 Y HA -0.290 4.258 4.550 -0.003 0.000 0.284 522 Y C 2.709 178.373 175.900 -0.394 0.000 1.154 522 Y CA 1.996 59.568 58.100 -0.879 0.000 1.149 522 Y CB -0.454 37.598 38.460 -0.680 0.000 0.976 522 Y HN 0.218 nan 8.280 nan 0.000 0.505 523 S N -0.496 115.034 115.700 -0.283 0.000 2.400 523 S HA -0.188 4.280 4.470 -0.003 0.000 0.232 523 S C 2.087 176.478 174.600 -0.349 0.000 1.025 523 S CA 1.326 59.345 58.200 -0.303 0.000 0.993 523 S CB -0.659 62.470 63.200 -0.118 0.000 0.808 523 S HN 0.366 nan 8.310 nan 0.000 0.478 524 V N 1.785 121.512 119.914 -0.312 0.000 2.295 524 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 524 V C 2.243 178.263 176.094 -0.122 0.000 1.049 524 V CA 2.066 64.201 62.300 -0.276 0.000 1.024 524 V CB -0.546 31.195 31.823 -0.138 0.000 0.648 524 V HN 0.521 nan 8.190 nan 0.000 0.447 525 M N 0.523 120.011 119.600 -0.187 0.000 2.156 525 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 525 M C 2.018 178.223 176.300 -0.159 0.000 1.067 525 M CA 1.977 57.206 55.300 -0.119 0.000 1.131 525 M CB -0.345 32.192 32.600 -0.105 0.000 1.368 525 M HN 0.391 nan 8.290 nan 0.000 0.416 526 N N 0.766 119.206 118.700 -0.433 0.000 2.289 526 N HA -0.140 4.598 4.740 -0.003 0.000 0.184 526 N C 0.971 176.372 175.510 -0.182 0.000 1.016 526 N CA 1.342 54.151 53.050 -0.402 0.000 0.872 526 N CB -0.167 37.880 38.487 -0.734 0.000 0.973 526 N HN 0.445 nan 8.380 nan 0.000 0.433 527 N N -0.792 117.821 118.700 -0.145 0.000 2.336 527 N HA -0.068 4.670 4.740 -0.003 0.000 0.189 527 N C -0.497 175.009 175.510 -0.008 0.000 1.113 527 N CA -0.097 52.901 53.050 -0.087 0.000 0.858 527 N CB 0.072 38.479 38.487 -0.134 0.000 0.970 527 N HN 0.349 nan 8.380 nan 0.000 0.471 528 W N 1.177 122.395 121.300 -0.137 0.000 2.210 528 W HA 0.081 4.740 4.660 -0.002 0.000 0.330 528 W C 1.112 177.582 176.519 -0.081 0.000 1.334 528 W CA -0.103 57.189 57.345 -0.088 0.000 1.227 528 W CB 0.819 30.240 29.460 -0.065 0.000 1.178 528 W HN 0.042 nan 8.180 nan 0.000 0.560 529 G N 3.056 111.607 108.800 -0.416 0.000 3.088 529 G HA2 0.366 4.324 3.960 -0.003 0.000 0.212 529 G HA3 0.366 4.324 3.960 -0.003 0.000 0.212 529 G C -0.080 174.714 174.900 -0.176 0.000 1.173 529 G CA 0.549 45.491 45.100 -0.264 0.000 0.779 529 G HN 0.536 nan 8.290 nan 0.000 0.540 530 A N -0.152 122.617 122.820 -0.084 0.000 2.581 530 A HA 0.525 4.843 4.320 -0.003 0.000 0.290 530 A C 0.532 178.184 177.584 0.114 0.000 1.119 530 A CA -0.077 51.947 52.037 -0.021 0.000 0.670 530 A CB 0.073 19.029 19.000 -0.073 0.000 1.280 530 A HN 0.183 nan 8.150 nan 0.000 0.425 531 N N -0.822 117.862 118.700 -0.025 0.000 2.446 531 N HA 0.037 4.775 4.740 -0.003 0.000 0.179 531 N C 0.395 175.948 175.510 0.073 0.000 1.054 531 N CA 0.680 53.717 53.050 -0.022 0.000 0.905 531 N CB -0.178 38.212 38.487 -0.161 0.000 0.973 531 N HN 0.743 nan 8.380 nan 0.000 0.448 532 H N -0.807 118.320 119.070 0.095 0.000 2.567 532 H HA 0.634 5.188 4.556 -0.003 0.000 0.345 532 H C -0.420 174.947 175.328 0.064 0.000 1.169 532 H CA -1.231 54.815 56.048 -0.003 0.000 1.227 532 H CB 1.639 31.316 29.762 -0.143 0.000 1.607 532 H HN 0.337 nan 8.280 nan 0.000 0.534 533 C N -0.093 119.229 119.300 0.037 0.000 3.318 533 C HA 0.723 5.181 4.460 -0.003 0.000 0.322 533 C C -0.537 174.354 174.990 -0.165 0.000 1.398 533 C CA -0.893 58.163 59.018 0.063 0.000 1.339 533 C CB 1.305 29.030 27.740 -0.024 0.000 1.668 533 C HN 0.733 nan 8.230 nan 0.000 0.462 534 S N 0.421 116.073 115.700 -0.081 0.000 2.482 534 S HA 0.807 5.275 4.470 -0.003 0.000 0.303 534 S C -0.960 173.609 174.600 -0.052 0.000 1.091 534 S CA -0.567 57.574 58.200 -0.098 0.000 1.057 534 S CB 0.418 63.579 63.200 -0.065 0.000 1.031 534 S HN 0.680 nan 8.310 nan 0.000 0.485 535 I N 3.350 123.895 120.570 -0.041 0.000 2.404 535 I HA 0.458 4.626 4.170 -0.003 0.000 0.293 535 I C 0.080 176.217 176.117 0.033 0.000 0.992 535 I CA -0.530 60.746 61.300 -0.040 0.000 1.149 535 I CB 1.969 39.941 38.000 -0.047 0.000 1.315 535 I HN 0.532 nan 8.210 nan 0.000 0.446 536 S N 5.142 120.867 115.700 0.040 0.000 2.536 536 S HA 0.448 4.916 4.470 -0.003 0.000 0.298 536 S C -0.859 173.787 174.600 0.078 0.000 1.083 536 S CA -0.517 57.734 58.200 0.085 0.000 0.995 536 S CB 1.052 64.302 63.200 0.084 0.000 1.058 536 S HN 0.435 nan 8.310 nan 0.000 0.488 537 Y N 4.149 124.467 120.300 0.029 0.000 2.397 537 Y HA 0.471 5.019 4.550 -0.003 0.000 0.335 537 Y C 0.581 176.478 175.900 -0.006 0.000 1.213 537 Y CA 1.380 59.485 58.100 0.007 0.000 1.391 537 Y CB -0.016 38.443 38.460 -0.001 0.000 1.293 537 Y HN 1.226 nan 8.280 nan 0.000 0.557 538 G N 3.482 111.544 108.800 -1.229 0.000 2.756 538 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.678 538 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.678 538 G C -1.440 173.242 174.900 -0.363 0.000 1.349 538 G CA -0.515 43.995 45.100 -0.984 0.000 0.847 538 G HN 1.065 nan 8.290 nan 0.000 0.548 539 H N 0.238 119.128 119.070 -0.301 0.000 2.746 539 H HA 0.426 4.980 4.556 -0.003 0.000 0.269 539 H C 1.433 176.690 175.328 -0.118 0.000 1.248 539 H CA -0.071 55.869 56.048 -0.179 0.000 1.258 539 H CB 0.280 29.947 29.762 -0.157 0.000 1.441 539 H HN 0.576 nan 8.280 nan 0.000 0.508 540 I N -0.694 119.893 120.570 0.029 0.000 3.914 540 I HA 0.345 4.513 4.170 -0.003 0.000 0.333 540 I C 1.654 177.773 176.117 0.004 0.000 1.449 540 I CA -0.271 61.033 61.300 0.007 0.000 1.135 540 I CB 0.488 38.493 38.000 0.008 0.000 1.073 540 I HN 0.493 nan 8.210 nan 0.000 0.401 541 G N 1.594 110.392 108.800 -0.003 0.000 2.442 541 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 541 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 541 G C 1.668 176.530 174.900 -0.063 0.000 1.141 541 G CA 0.994 46.079 45.100 -0.025 0.000 0.763 541 G HN 0.565 nan 8.290 nan 0.000 0.554 542 A N 1.005 123.794 122.820 -0.053 0.000 1.898 542 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 542 A C 2.095 179.658 177.584 -0.035 0.000 1.181 542 A CA 2.011 54.018 52.037 -0.050 0.000 0.620 542 A CB -0.335 18.650 19.000 -0.024 0.000 0.819 542 A HN 0.277 nan 8.150 nan 0.000 0.442 543 D N 0.166 120.547 120.400 -0.032 0.000 2.117 543 D HA -0.110 4.528 4.640 -0.003 0.000 0.197 543 D C 1.947 178.205 176.300 -0.070 0.000 0.987 543 D CA 0.997 54.972 54.000 -0.043 0.000 0.829 543 D CB -0.368 40.410 40.800 -0.037 0.000 0.961 543 D HN 0.438 nan 8.370 nan 0.000 0.460 544 L N 0.477 121.667 121.223 -0.055 0.000 2.083 544 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 544 L C 2.536 179.343 176.870 -0.104 0.000 1.083 544 L CA 0.625 55.426 54.840 -0.066 0.000 0.752 544 L CB -0.217 41.844 42.059 0.003 0.000 0.899 544 L HN 0.013 nan 8.230 nan 0.000 0.433 545 I N -0.744 119.761 120.570 -0.109 0.000 2.226 545 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 545 I C 2.470 178.509 176.117 -0.131 0.000 1.100 545 I CA 1.482 62.699 61.300 -0.140 0.000 1.374 545 I CB -0.376 37.506 38.000 -0.198 0.000 1.057 545 I HN 0.253 nan 8.210 nan 0.000 0.413 546 T N 1.270 115.768 114.554 -0.093 0.000 2.708 546 T HA -0.200 4.148 4.350 -0.003 0.000 0.266 546 T C 1.944 176.570 174.700 -0.122 0.000 1.037 546 T CA 1.379 63.434 62.100 -0.075 0.000 1.146 546 T CB -0.377 68.461 68.868 -0.050 0.000 0.865 546 T HN 0.320 nan 8.240 nan 0.000 0.435 547 L N 0.837 121.954 121.223 -0.176 0.000 2.046 547 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 547 L C 2.691 179.412 176.870 -0.249 0.000 1.077 547 L CA 1.705 56.397 54.840 -0.247 0.000 0.747 547 L CB -0.574 41.285 42.059 -0.333 0.000 0.896 547 L HN 0.261 nan 8.230 nan 0.000 0.432 548 A N -0.212 122.475 122.820 -0.222 0.000 1.908 548 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 548 A C 2.490 180.021 177.584 -0.088 0.000 1.181 548 A CA 2.082 54.029 52.037 -0.150 0.000 0.627 548 A CB -1.066 17.877 19.000 -0.094 0.000 0.818 548 A HN 0.700 nan 8.150 nan 0.000 0.445 549 S N -0.037 115.565 115.700 -0.163 0.000 2.399 549 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 549 S C 1.837 176.323 174.600 -0.190 0.000 1.022 549 S CA 1.362 59.381 58.200 -0.301 0.000 0.983 549 S CB -0.725 62.009 63.200 -0.777 0.000 0.803 549 S HN 0.488 nan 8.310 nan 0.000 0.480 550 I N 1.176 121.696 120.570 -0.082 0.000 2.315 550 I HA -0.064 4.104 4.170 -0.003 0.000 0.248 550 I C 2.004 178.139 176.117 0.029 0.000 1.117 550 I CA 1.120 62.425 61.300 0.009 0.000 1.404 550 I CB -0.285 37.717 38.000 0.003 0.000 1.071 550 I HN 0.285 nan 8.210 nan 0.000 0.419 551 L N -0.081 121.152 121.223 0.016 0.000 2.554 551 L HA 0.045 4.383 4.340 -0.003 0.000 0.226 551 L C 0.682 177.677 176.870 0.209 0.000 1.137 551 L CA 0.018 54.914 54.840 0.093 0.000 0.863 551 L CB -0.137 41.967 42.059 0.076 0.000 0.985 551 L HN 0.207 nan 8.230 nan 0.000 0.451 552 R N 0.130 120.750 120.500 0.200 0.000 3.656 552 R HA -0.129 4.209 4.340 -0.003 0.000 0.297 552 R C -0.689 175.787 176.300 0.293 0.000 1.166 552 R CA 0.573 56.836 56.100 0.272 0.000 0.799 552 R CB -2.415 27.996 30.300 0.185 0.000 1.285 552 R HN 0.269 nan 8.270 nan 0.000 0.477 553 I N 2.066 122.757 120.570 0.201 0.000 2.330 553 I HA 0.311 4.479 4.170 -0.003 0.000 0.289 553 I C -1.658 174.457 176.117 -0.003 0.000 1.001 553 I CA -2.209 59.148 61.300 0.094 0.000 1.193 553 I CB 1.505 39.553 38.000 0.080 0.000 1.345 553 I HN -0.116 nan 8.210 nan 0.000 0.461 554 P HA 0.055 nan 4.420 nan 0.000 0.272 554 P C -0.601 176.570 177.300 -0.215 0.000 1.223 554 P CA -0.139 62.782 63.100 -0.298 0.000 0.784 554 P CB 1.321 32.536 31.700 -0.809 0.000 0.923 555 V N 4.068 123.897 119.914 -0.143 0.000 2.294 555 V HA 0.096 4.214 4.120 -0.003 0.000 0.272 555 V C 1.814 177.959 176.094 0.085 0.000 1.027 555 V CA -0.450 61.855 62.300 0.010 0.000 0.823 555 V CB 0.178 32.062 31.823 0.102 0.000 1.030 555 V HN 0.652 nan 8.190 nan 0.000 0.457 556 N N 4.692 123.442 118.700 0.084 0.000 2.459 556 N HA -0.008 4.730 4.740 -0.003 0.000 0.181 556 N C 0.276 175.872 175.510 0.143 0.000 1.046 556 N CA 0.536 53.701 53.050 0.193 0.000 0.904 556 N CB 0.765 39.343 38.487 0.152 0.000 0.964 556 N HN 0.621 nan 8.380 nan 0.000 0.444 557 M N 0.238 119.922 119.600 0.140 0.000 2.294 557 M HA 0.231 4.709 4.480 -0.003 0.000 0.280 557 M C -2.289 174.217 176.300 0.344 0.000 1.085 557 M CA -0.460 54.953 55.300 0.188 0.000 0.969 557 M CB 1.652 34.316 32.600 0.107 0.000 1.770 557 M HN 0.334 nan 8.290 nan 0.000 0.485 558 H N 1.943 121.227 119.070 0.357 0.000 3.060 558 H HA 0.475 5.029 4.556 -0.004 0.000 0.330 558 H C -1.798 173.409 175.328 -0.202 0.000 1.305 558 H CA -0.819 55.329 56.048 0.168 0.000 1.209 558 H CB 0.449 30.255 29.762 0.073 0.000 1.913 558 H HN 0.623 nan 8.280 nan 0.000 0.534 559 N N 1.574 120.036 118.700 -0.397 0.000 2.467 559 N HA 0.190 4.928 4.740 -0.003 0.000 0.278 559 N C -1.128 174.272 175.510 -0.183 0.000 1.306 559 N CA -0.353 52.291 53.050 -0.677 0.000 0.905 559 N CB 0.355 38.032 38.487 -1.350 0.000 1.236 559 N HN 0.327 nan 8.380 nan 0.000 0.509 560 V N 1.433 121.444 119.914 0.160 0.000 2.498 560 V HA 0.333 4.451 4.120 -0.003 0.000 0.279 560 V C -1.945 174.195 176.094 0.078 0.000 1.048 560 V CA -1.482 60.847 62.300 0.048 0.000 0.967 560 V CB 1.044 32.827 31.823 -0.065 0.000 0.988 560 V HN 0.138 nan 8.190 nan 0.000 0.473 561 P HA 0.032 nan 4.420 nan 0.000 0.264 561 P C 0.764 178.101 177.300 0.061 0.000 1.183 561 P CA 0.055 63.173 63.100 0.030 0.000 0.763 561 P CB 0.514 32.221 31.700 0.011 0.000 0.807 562 E N 3.255 123.501 120.200 0.077 0.000 2.130 562 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 562 E C 1.546 178.190 176.600 0.073 0.000 0.998 562 E CA 1.379 57.835 56.400 0.093 0.000 0.806 562 E CB -0.360 29.392 29.700 0.086 0.000 0.738 562 E HN 0.646 nan 8.360 nan 0.000 0.459 563 E N 0.853 121.084 120.200 0.051 0.000 2.333 563 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 563 E C 1.220 177.838 176.600 0.030 0.000 1.007 563 E CA 0.805 57.229 56.400 0.040 0.000 0.845 563 E CB -0.055 29.659 29.700 0.024 0.000 0.766 563 E HN 0.045 nan 8.360 nan 0.000 0.507 564 K N 0.724 121.140 120.400 0.027 0.000 2.374 564 K HA 0.278 4.596 4.320 -0.003 0.000 0.196 564 K C 0.807 177.432 176.600 0.042 0.000 1.023 564 K CA -0.219 56.076 56.287 0.014 0.000 1.103 564 K CB 0.350 32.848 32.500 -0.004 0.000 0.848 564 K HN 0.220 nan 8.250 nan 0.000 0.528 565 I N 1.863 122.470 120.570 0.061 0.000 2.517 565 I HA -0.050 4.118 4.170 -0.003 0.000 0.285 565 I C -0.273 175.959 176.117 0.191 0.000 1.106 565 I CA -0.059 61.284 61.300 0.072 0.000 1.402 565 I CB 0.059 38.099 38.000 0.066 0.000 1.399 565 I HN -0.160 nan 8.210 nan 0.000 0.535 566 F N 7.981 127.925 119.950 -0.010 0.000 2.610 566 F HA 0.539 5.065 4.527 -0.001 0.000 0.355 566 F C -0.332 175.538 175.800 0.116 0.000 1.140 566 F CA -0.693 57.344 58.000 0.061 0.000 1.037 566 F CB 0.486 39.525 39.000 0.065 0.000 1.287 566 F HN 0.363 nan 8.300 nan 0.000 0.457 567 R N 4.525 124.889 120.500 -0.227 0.000 2.912 567 R HA 0.578 4.916 4.340 -0.003 0.000 0.262 567 R C -2.687 172.958 176.300 -1.091 0.000 1.057 567 R CA -2.211 53.486 56.100 -0.671 0.000 0.981 567 R CB 1.557 31.369 30.300 -0.813 0.000 1.201 567 R HN 0.311 nan 8.270 nan 0.000 0.484 568 P HA -0.082 nan 4.420 nan 0.000 0.267 568 P C -0.159 176.891 177.300 -0.416 0.000 1.201 568 P CA 0.385 62.703 63.100 -1.303 0.000 0.775 568 P CB 0.532 31.686 31.700 -0.910 0.000 0.854 569 D N 2.391 122.642 120.400 -0.248 0.000 2.158 569 D HA -0.217 4.421 4.640 -0.003 0.000 0.197 569 D C 1.810 178.173 176.300 0.106 0.000 0.995 569 D CA 1.885 55.871 54.000 -0.024 0.000 0.846 569 D CB -0.316 40.481 40.800 -0.004 0.000 0.941 569 D HN 0.345 nan 8.370 nan 0.000 0.456 570 A N 0.007 122.931 122.820 0.173 0.000 1.978 570 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 570 A C 2.217 180.041 177.584 0.400 0.000 1.170 570 A CA 1.054 53.248 52.037 0.262 0.000 0.636 570 A CB -1.280 17.890 19.000 0.284 0.000 0.810 570 A HN 0.529 nan 8.150 nan 0.000 0.448 571 W N 0.940 122.284 121.300 0.073 0.000 2.342 571 W HA -0.238 4.422 4.660 0.001 0.000 0.297 571 W C 2.816 179.439 176.519 0.173 0.000 1.213 571 W CA 1.693 59.115 57.345 0.129 0.000 1.251 571 W CB -0.356 29.097 29.460 -0.013 0.000 1.136 571 W HN 0.616 nan 8.180 nan 0.000 0.526 572 S N -0.282 115.601 115.700 0.305 0.000 2.423 572 S HA -0.188 4.280 4.470 -0.003 0.000 0.231 572 S C 1.612 176.277 174.600 0.108 0.000 1.014 572 S CA 1.030 59.341 58.200 0.185 0.000 0.965 572 S CB -0.520 62.758 63.200 0.130 0.000 0.785 572 S HN 0.035 nan 8.310 nan 0.000 0.495 573 M N 0.306 119.942 119.600 0.060 0.000 2.460 573 M HA 0.197 4.675 4.480 -0.003 0.000 0.263 573 M C 0.650 176.776 176.300 -0.290 0.000 1.071 573 M CA 0.771 55.986 55.300 -0.141 0.000 1.096 573 M CB -1.327 31.116 32.600 -0.261 0.000 1.408 573 M HN 0.365 nan 8.290 nan 0.000 0.463 574 F N 0.155 120.081 119.950 -0.039 0.000 2.693 574 F HA 0.456 4.978 4.527 -0.008 0.000 0.303 574 F C 1.104 176.894 175.800 -0.016 0.000 1.097 574 F CA -0.089 57.874 58.000 -0.061 0.000 1.330 574 F CB 0.277 39.187 39.000 -0.151 0.000 1.067 574 F HN 0.187 nan 8.300 nan 0.000 0.565 575 G N -0.132 108.749 108.800 0.135 0.000 2.312 575 G HA2 0.202 4.160 3.960 -0.003 0.000 0.322 575 G HA3 0.202 4.160 3.960 -0.003 0.000 0.322 575 G C 0.141 175.113 174.900 0.119 0.000 1.645 575 G CA -0.238 44.928 45.100 0.111 0.000 0.919 575 G HN 0.053 nan 8.290 nan 0.000 0.699 576 T N -1.702 112.907 114.554 0.091 0.000 2.955 576 T HA 0.246 4.595 4.350 -0.003 0.000 0.251 576 T C 1.707 176.458 174.700 0.085 0.000 1.002 576 T CA 0.841 62.996 62.100 0.093 0.000 0.970 576 T CB 0.276 69.188 68.868 0.074 0.000 1.091 576 T HN 0.479 nan 8.240 nan 0.000 0.495 577 K N 1.145 121.589 120.400 0.073 0.000 2.137 577 K HA 0.102 4.420 4.320 -0.003 0.000 0.202 577 K C 0.235 176.879 176.600 0.074 0.000 1.052 577 K CA 0.974 57.300 56.287 0.065 0.000 0.961 577 K CB 0.098 32.628 32.500 0.051 0.000 0.741 577 K HN 0.248 nan 8.250 nan 0.000 0.452 578 D N 0.701 121.152 120.400 0.084 0.000 2.438 578 D HA 0.150 4.788 4.640 -0.003 0.000 0.257 578 D C 0.678 177.054 176.300 0.126 0.000 1.148 578 D CA -0.192 53.864 54.000 0.093 0.000 0.902 578 D CB 0.577 41.423 40.800 0.077 0.000 1.062 578 D HN -0.078 nan 8.370 nan 0.000 0.518 579 L N 1.965 123.273 121.223 0.143 0.000 2.131 579 L HA -0.055 4.283 4.340 -0.003 0.000 0.210 579 L C 2.195 179.194 176.870 0.215 0.000 1.092 579 L CA 0.884 55.836 54.840 0.186 0.000 0.759 579 L CB -0.151 42.021 42.059 0.188 0.000 0.903 579 L HN 0.513 nan 8.230 nan 0.000 0.435 580 E N 0.623 120.943 120.200 0.201 0.000 2.028 580 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 580 E C 2.218 179.005 176.600 0.311 0.000 0.988 580 E CA 1.247 57.798 56.400 0.252 0.000 0.799 580 E CB -0.187 29.638 29.700 0.208 0.000 0.755 580 E HN 0.404 nan 8.360 nan 0.000 0.447 581 G N 0.614 109.538 108.800 0.207 0.000 2.422 581 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 581 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 581 G C 1.654 176.656 174.900 0.170 0.000 1.146 581 G CA 0.971 46.174 45.100 0.172 0.000 0.769 581 G HN 0.426 nan 8.290 nan 0.000 0.547 582 A N 0.836 123.750 122.820 0.156 0.000 1.933 582 A HA -0.064 4.254 4.320 -0.003 0.000 0.218 582 A C 2.074 179.642 177.584 -0.027 0.000 1.175 582 A CA 2.186 54.294 52.037 0.119 0.000 0.628 582 A CB -0.499 18.611 19.000 0.183 0.000 0.814 582 A HN 0.370 nan 8.150 nan 0.000 0.444 583 D N -1.471 118.998 120.400 0.115 0.000 2.097 583 D HA -0.180 4.458 4.640 -0.003 0.000 0.195 583 D C 1.651 177.878 176.300 -0.122 0.000 0.989 583 D CA 1.515 55.580 54.000 0.109 0.000 0.827 583 D CB -0.323 40.606 40.800 0.216 0.000 0.966 583 D HN 0.529 nan 8.370 nan 0.000 0.456 584 Y N 0.653 120.920 120.300 -0.054 0.000 2.145 584 Y HA -0.062 4.485 4.550 -0.005 0.000 0.286 584 Y C 2.754 178.525 175.900 -0.215 0.000 1.145 584 Y CA 1.488 59.535 58.100 -0.089 0.000 1.148 584 Y CB -0.169 38.265 38.460 -0.043 0.000 0.981 584 Y HN -0.078 nan 8.280 nan 0.000 0.507 585 R N -0.426 120.014 120.500 -0.099 0.000 2.081 585 R HA -0.169 4.169 4.340 -0.003 0.000 0.235 585 R C 2.482 178.278 176.300 -0.839 0.000 1.131 585 R CA 1.207 57.139 56.100 -0.279 0.000 0.960 585 R CB -0.633 29.622 30.300 -0.075 0.000 0.856 585 R HN 0.336 nan 8.270 nan 0.000 0.436 586 A N 0.432 122.492 122.820 -1.266 0.000 1.930 586 A HA -0.148 4.171 4.320 -0.003 0.000 0.217 586 A C 2.370 179.258 177.584 -1.160 0.000 1.175 586 A CA 1.214 52.107 52.037 -1.907 0.000 0.627 586 A CB -0.679 16.853 19.000 -2.446 0.000 0.815 586 A HN 0.431 nan 8.150 nan 0.000 0.443 587 C N -0.859 118.030 119.300 -0.684 0.000 2.440 587 C HA -0.028 4.430 4.460 -0.003 0.000 0.278 587 C C 2.679 177.551 174.990 -0.196 0.000 1.295 587 C CA 1.381 60.234 59.018 -0.273 0.000 1.738 587 C CB -0.889 26.799 27.740 -0.087 0.000 1.987 587 C HN 0.727 nan 8.230 nan 0.000 0.492 588 K N 0.692 120.963 120.400 -0.216 0.000 2.044 588 K HA -0.084 4.234 4.320 -0.003 0.000 0.204 588 K C 2.107 178.625 176.600 -0.136 0.000 1.049 588 K CA 1.020 57.237 56.287 -0.116 0.000 0.945 588 K CB -0.003 32.456 32.500 -0.068 0.000 0.724 588 K HN 0.223 nan 8.250 nan 0.000 0.440 589 K N 0.752 121.016 120.400 -0.226 0.000 2.057 589 K HA -0.009 4.309 4.320 -0.003 0.000 0.206 589 K C 1.365 177.899 176.600 -0.111 0.000 1.050 589 K CA 0.841 57.048 56.287 -0.133 0.000 0.935 589 K CB -0.357 32.102 32.500 -0.069 0.000 0.715 589 K HN 0.189 nan 8.250 nan 0.000 0.439 590 L N 0.000 121.096 121.223 -0.212 0.000 2.949 590 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 590 L CA 0.000 54.767 54.840 -0.122 0.000 0.813 590 L CB 0.000 41.954 42.059 -0.175 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502