REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a9s_1_A 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 0.000 177.505 177.584 -0.131 0.000 1.274 2 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 3 K N 1.437 121.784 120.400 -0.089 0.000 2.350 3 K HA 0.285 4.640 4.320 0.058 0.000 0.279 3 K C -0.221 176.322 176.600 -0.096 0.000 1.027 3 K CA 0.023 56.267 56.287 -0.072 0.000 0.969 3 K CB 0.663 33.139 32.500 -0.040 0.000 0.954 3 K HN 0.636 nan 8.250 nan 0.000 0.474 4 D N 5.452 125.820 120.400 -0.054 0.000 2.371 4 D HA 0.041 4.716 4.640 0.058 0.000 0.256 4 D C -1.558 174.745 176.300 0.006 0.000 1.193 4 D CA -1.778 52.221 54.000 -0.001 0.000 0.881 4 D CB 1.232 42.117 40.800 0.140 0.000 1.143 4 D HN 0.414 nan 8.370 nan 0.000 0.473 5 P HA -0.041 nan 4.420 nan 0.000 0.226 5 P C 0.755 178.029 177.300 -0.043 0.000 1.153 5 P CA 0.739 63.824 63.100 -0.025 0.000 0.777 5 P CB 0.653 32.326 31.700 -0.044 0.000 0.794 6 R N -2.633 117.815 120.500 -0.086 0.000 2.383 6 R HA 0.212 4.587 4.340 0.058 0.000 0.205 6 R C 0.428 176.363 176.300 -0.608 0.000 0.875 6 R CA 0.149 56.010 56.100 -0.400 0.000 1.039 6 R CB 0.318 30.215 30.300 -0.671 0.000 1.267 6 R HN 0.212 nan 8.270 nan 0.000 0.635 7 Y N 0.010 120.374 120.300 0.106 0.000 2.567 7 Y HA 0.349 4.935 4.550 0.061 0.000 0.333 7 Y C 0.478 176.407 175.900 0.048 0.000 1.106 7 Y CA -1.360 56.781 58.100 0.069 0.000 1.157 7 Y CB 1.052 39.555 38.460 0.071 0.000 1.277 7 Y HN -0.361 nan 8.280 nan 0.000 0.490 8 V N 2.153 122.188 119.914 0.202 0.000 2.788 8 V HA 0.341 4.496 4.120 0.058 0.000 0.307 8 V C 0.744 176.899 176.094 0.101 0.000 1.069 8 V CA 1.027 63.394 62.300 0.113 0.000 1.173 8 V CB -0.091 31.788 31.823 0.092 0.000 0.925 8 V HN 1.069 nan 8.190 nan 0.000 0.492 9 G N 4.846 113.683 108.800 0.061 0.000 2.660 9 G HA2 -0.168 3.827 3.960 0.058 0.000 0.215 9 G HA3 -0.168 3.827 3.960 0.058 0.000 0.215 9 G C -0.625 174.290 174.900 0.025 0.000 1.345 9 G CA -0.332 44.794 45.100 0.042 0.000 0.877 9 G HN 0.747 nan 8.290 nan 0.000 0.549 10 N N -0.685 118.016 118.700 0.003 0.000 2.443 10 N HA 0.616 5.391 4.740 0.058 0.000 0.293 10 N C 0.330 175.795 175.510 -0.075 0.000 1.159 10 N CA -0.684 52.341 53.050 -0.042 0.000 0.904 10 N CB 1.323 39.785 38.487 -0.041 0.000 1.214 10 N HN 0.595 nan 8.380 nan 0.000 0.513 11 L N 1.600 122.701 121.223 -0.203 0.000 2.456 11 L HA 0.236 4.611 4.340 0.058 0.000 0.272 11 L C -1.875 174.889 176.870 -0.177 0.000 1.189 11 L CA -1.329 53.309 54.840 -0.336 0.000 0.846 11 L CB -0.050 41.387 42.059 -1.038 0.000 1.111 11 L HN 0.242 nan 8.230 nan 0.000 0.475 12 P HA 0.084 nan 4.420 nan 0.000 0.266 12 P C -1.036 176.341 177.300 0.129 0.000 1.195 12 P CA 0.088 63.221 63.100 0.054 0.000 0.768 12 P CB 0.521 32.263 31.700 0.070 0.000 0.838 13 K N 2.069 122.501 120.400 0.053 0.000 2.238 13 K HA 0.589 4.944 4.320 0.058 0.000 0.239 13 K C -0.229 176.333 176.600 -0.062 0.000 0.987 13 K CA -0.888 55.414 56.287 0.026 0.000 0.857 13 K CB 1.456 33.944 32.500 -0.020 0.000 1.154 13 K HN 0.359 nan 8.250 nan 0.000 0.439 14 I N 1.178 121.685 120.570 -0.106 0.000 2.339 14 I HA 0.249 4.454 4.170 0.058 0.000 0.290 14 I C 0.320 176.277 176.117 -0.265 0.000 0.994 14 I CA -0.572 60.642 61.300 -0.142 0.000 1.191 14 I CB 1.764 39.705 38.000 -0.097 0.000 1.343 14 I HN 0.630 nan 8.210 nan 0.000 0.458 15 G N 7.327 115.866 108.800 -0.435 0.000 2.332 15 G HA2 0.593 4.588 3.960 0.058 0.000 0.310 15 G HA3 0.593 4.588 3.960 0.058 0.000 0.310 15 G C -0.508 174.232 174.900 -0.267 0.000 1.123 15 G CA -0.368 44.179 45.100 -0.922 0.000 0.873 15 G HN 0.353 nan 8.290 nan 0.000 0.460 16 I N 1.943 122.501 120.570 -0.019 0.000 2.339 16 I HA 0.361 4.566 4.170 0.058 0.000 0.290 16 I C 0.128 176.449 176.117 0.339 0.000 0.994 16 I CA -0.834 60.571 61.300 0.174 0.000 1.191 16 I CB 1.567 39.635 38.000 0.113 0.000 1.343 16 I HN 0.436 nan 8.210 nan 0.000 0.458 17 R N 6.990 127.660 120.500 0.283 0.000 2.247 17 R HA 0.396 4.771 4.340 0.058 0.000 0.329 17 R C -2.512 173.838 176.300 0.083 0.000 1.014 17 R CA -1.579 54.638 56.100 0.194 0.000 0.907 17 R CB 0.876 31.287 30.300 0.184 0.000 1.146 17 R HN 0.298 nan 8.270 nan 0.000 0.499 18 P HA 0.052 nan 4.420 nan 0.000 0.280 18 P C -0.363 176.871 177.300 -0.111 0.000 1.386 18 P CA -0.341 62.736 63.100 -0.039 0.000 0.899 18 P CB 1.058 32.737 31.700 -0.035 0.000 1.098 19 T N 2.014 116.462 114.554 -0.176 0.000 2.909 19 T HA 0.718 5.103 4.350 0.058 0.000 0.286 19 T C -0.061 174.414 174.700 -0.374 0.000 1.002 19 T CA -0.688 61.230 62.100 -0.304 0.000 1.074 19 T CB 1.059 69.658 68.868 -0.448 0.000 0.984 19 T HN 0.260 nan 8.240 nan 0.000 0.495 20 I N 0.188 120.519 120.570 -0.398 0.000 3.102 20 I HA 0.354 4.559 4.170 0.058 0.000 0.310 20 I C -1.229 174.607 176.117 -0.470 0.000 1.246 20 I CA -1.061 60.018 61.300 -0.368 0.000 0.979 20 I CB 2.379 40.232 38.000 -0.245 0.000 1.267 20 I HN 0.703 nan 8.210 nan 0.000 0.451 21 D N 2.817 122.986 120.400 -0.385 0.000 2.390 21 D HA 0.138 4.813 4.640 0.058 0.000 0.249 21 D C 0.881 176.959 176.300 -0.370 0.000 1.144 21 D CA 0.501 54.242 54.000 -0.433 0.000 0.880 21 D CB 1.892 42.619 40.800 -0.123 0.000 1.182 21 D HN 0.730 nan 8.370 nan 0.000 0.451 22 G N 4.070 112.546 108.800 -0.539 0.000 2.534 22 G HA2 -0.146 3.849 3.960 0.058 0.000 0.217 22 G HA3 -0.146 3.849 3.960 0.058 0.000 0.217 22 G C 0.943 175.852 174.900 0.015 0.000 1.128 22 G CA -0.095 44.893 45.100 -0.187 0.000 0.784 22 G HN 0.435 nan 8.290 nan 0.000 0.542 23 R N 0.913 121.469 120.500 0.093 0.000 2.484 23 R HA 0.251 4.626 4.340 0.058 0.000 0.293 23 R C 0.888 177.213 176.300 0.042 0.000 1.023 23 R CA 0.116 56.280 56.100 0.106 0.000 1.037 23 R CB 0.560 30.948 30.300 0.146 0.000 0.951 23 R HN 0.282 nan 8.270 nan 0.000 0.418 24 R N 1.939 122.459 120.500 0.034 0.000 2.271 24 R HA 0.224 4.599 4.340 0.058 0.000 0.175 24 R C 0.194 176.505 176.300 0.018 0.000 1.055 24 R CA -0.805 55.303 56.100 0.014 0.000 1.336 24 R CB 0.203 30.508 30.300 0.008 0.000 1.733 24 R HN 0.415 nan 8.270 nan 0.000 0.565 25 K N -0.357 120.049 120.400 0.011 0.000 3.209 25 K HA -0.232 4.123 4.320 0.058 0.000 0.289 25 K C 0.585 177.191 176.600 0.010 0.000 1.191 25 K CA 1.093 57.387 56.287 0.011 0.000 0.851 25 K CB -1.617 30.893 32.500 0.017 0.000 1.242 25 K HN 1.062 nan 8.250 nan 0.000 0.480 26 G N -1.783 107.020 108.800 0.005 0.000 2.909 26 G HA2 -0.290 3.705 3.960 0.058 0.000 0.198 26 G HA3 -0.290 3.705 3.960 0.058 0.000 0.198 26 G C 0.807 175.708 174.900 0.001 0.000 1.124 26 G CA 0.063 45.165 45.100 0.003 0.000 0.796 26 G HN 0.057 nan 8.290 nan 0.000 0.489 27 V N 2.195 122.114 119.914 0.009 0.000 2.216 27 V HA -0.100 4.055 4.120 0.058 0.000 0.243 27 V C 2.696 178.780 176.094 -0.016 0.000 1.044 27 V CA 2.927 65.231 62.300 0.007 0.000 0.995 27 V CB -0.681 31.161 31.823 0.032 0.000 0.633 27 V HN 0.498 nan 8.190 nan 0.000 0.446 28 R N 0.089 120.575 120.500 -0.024 0.000 2.091 28 R HA -0.239 4.136 4.340 0.058 0.000 0.238 28 R C 2.233 178.504 176.300 -0.048 0.000 1.136 28 R CA 2.133 58.202 56.100 -0.052 0.000 0.959 28 R CB -0.275 29.990 30.300 -0.058 0.000 0.856 28 R HN 0.587 nan 8.270 nan 0.000 0.437 29 E N 0.223 120.403 120.200 -0.032 0.000 2.130 29 E HA -0.188 4.197 4.350 0.058 0.000 0.196 29 E C 1.899 178.479 176.600 -0.034 0.000 0.998 29 E CA 1.951 58.333 56.400 -0.030 0.000 0.806 29 E CB -0.093 29.596 29.700 -0.020 0.000 0.738 29 E HN 0.503 nan 8.360 nan 0.000 0.459 30 S N -0.647 115.034 115.700 -0.032 0.000 2.562 30 S HA 0.055 4.560 4.470 0.058 0.000 0.221 30 S C 1.542 176.112 174.600 -0.050 0.000 0.975 30 S CA 0.329 58.509 58.200 -0.034 0.000 0.918 30 S CB 0.076 63.261 63.200 -0.024 0.000 0.772 30 S HN 0.175 nan 8.310 nan 0.000 0.531 31 L N 0.058 121.243 121.223 -0.062 0.000 2.701 31 L HA 0.355 4.731 4.340 0.058 0.000 0.238 31 L C 2.302 179.113 176.870 -0.098 0.000 1.106 31 L CA 0.087 54.875 54.840 -0.087 0.000 0.898 31 L CB -0.047 41.955 42.059 -0.095 0.000 1.188 31 L HN 0.207 nan 8.230 nan 0.000 0.508 32 E N 0.798 120.949 120.200 -0.082 0.000 2.085 32 E HA -0.300 4.085 4.350 0.058 0.000 0.194 32 E C 1.774 178.328 176.600 -0.076 0.000 0.994 32 E CA 1.613 57.965 56.400 -0.080 0.000 0.801 32 E CB 0.092 29.754 29.700 -0.063 0.000 0.743 32 E HN 0.436 nan 8.360 nan 0.000 0.453 33 E N 0.205 120.365 120.200 -0.068 0.000 2.031 33 E HA -0.171 4.214 4.350 0.058 0.000 0.193 33 E C 1.976 178.528 176.600 -0.081 0.000 0.994 33 E CA 1.641 58.003 56.400 -0.063 0.000 0.800 33 E CB 0.088 29.757 29.700 -0.052 0.000 0.752 33 E HN 0.112 nan 8.360 nan 0.000 0.447 34 T N 0.157 114.647 114.554 -0.107 0.000 2.788 34 T HA -0.123 4.262 4.350 0.058 0.000 0.268 34 T C 1.854 176.449 174.700 -0.174 0.000 1.044 34 T CA 1.710 63.718 62.100 -0.153 0.000 1.139 34 T CB -0.404 68.346 68.868 -0.197 0.000 0.867 34 T HN 0.239 nan 8.240 nan 0.000 0.454 35 T N 2.203 116.662 114.554 -0.158 0.000 2.777 35 T HA 0.013 4.398 4.350 0.058 0.000 0.266 35 T C 2.018 176.654 174.700 -0.107 0.000 1.040 35 T CA 0.843 62.848 62.100 -0.159 0.000 1.141 35 T CB -0.209 68.567 68.868 -0.154 0.000 0.868 35 T HN 0.157 nan 8.240 nan 0.000 0.444 36 M N 1.567 121.120 119.600 -0.079 0.000 2.229 36 M HA -0.006 4.510 4.480 0.058 0.000 0.264 36 M C 1.948 178.230 176.300 -0.030 0.000 1.063 36 M CA 1.154 56.428 55.300 -0.043 0.000 1.114 36 M CB -1.343 31.236 32.600 -0.035 0.000 1.387 36 M HN 0.356 nan 8.290 nan 0.000 0.420 37 N N -0.344 118.328 118.700 -0.047 0.000 2.166 37 N HA -0.129 4.646 4.740 0.058 0.000 0.186 37 N C 1.768 177.276 175.510 -0.004 0.000 1.019 37 N CA 1.036 54.069 53.050 -0.029 0.000 0.856 37 N CB -0.009 38.449 38.487 -0.049 0.000 0.993 37 N HN 0.319 nan 8.380 nan 0.000 0.426 38 M N 0.572 120.149 119.600 -0.039 0.000 2.099 38 M HA -0.111 4.404 4.480 0.058 0.000 0.262 38 M C 2.414 178.779 176.300 0.109 0.000 1.067 38 M CA 1.150 56.457 55.300 0.012 0.000 1.124 38 M CB -0.198 32.307 32.600 -0.157 0.000 1.353 38 M HN 0.223 nan 8.290 nan 0.000 0.410 39 A N 0.536 123.389 122.820 0.056 0.000 1.908 39 A HA -0.204 4.151 4.320 0.058 0.000 0.218 39 A C 2.057 179.688 177.584 0.078 0.000 1.181 39 A CA 1.858 53.944 52.037 0.082 0.000 0.627 39 A CB -0.551 18.481 19.000 0.053 0.000 0.818 39 A HN 0.438 nan 8.150 nan 0.000 0.445 40 K N -0.415 120.016 120.400 0.052 0.000 2.097 40 K HA -0.000 4.355 4.320 0.058 0.000 0.205 40 K C 2.287 178.916 176.600 0.050 0.000 1.050 40 K CA 0.996 57.306 56.287 0.039 0.000 0.938 40 K CB -0.294 32.219 32.500 0.022 0.000 0.718 40 K HN 0.446 nan 8.250 nan 0.000 0.442 41 A N 0.961 123.830 122.820 0.081 0.000 1.902 41 A HA -0.116 4.239 4.320 0.058 0.000 0.217 41 A C 2.347 179.984 177.584 0.089 0.000 1.181 41 A CA 1.343 53.438 52.037 0.096 0.000 0.623 41 A CB -0.594 18.501 19.000 0.158 0.000 0.818 41 A HN 0.064 nan 8.150 nan 0.000 0.443 42 V N -0.162 119.834 119.914 0.135 0.000 2.358 42 V HA -0.221 3.934 4.120 0.058 0.000 0.246 42 V C 3.056 179.165 176.094 0.026 0.000 1.047 42 V CA 1.829 64.184 62.300 0.092 0.000 1.035 42 V CB -1.215 30.713 31.823 0.174 0.000 0.658 42 V HN 0.613 nan 8.190 nan 0.000 0.452 43 A N -0.030 122.806 122.820 0.026 0.000 1.883 43 A HA -0.300 4.055 4.320 0.058 0.000 0.217 43 A C 2.337 179.893 177.584 -0.045 0.000 1.186 43 A CA 2.375 54.402 52.037 -0.017 0.000 0.624 43 A CB -0.518 18.477 19.000 -0.008 0.000 0.822 43 A HN 0.541 nan 8.150 nan 0.000 0.444 44 K N -0.714 119.671 120.400 -0.025 0.000 2.026 44 K HA -0.156 4.199 4.320 0.058 0.000 0.208 44 K C 1.951 178.517 176.600 -0.057 0.000 1.048 44 K CA 1.618 57.882 56.287 -0.038 0.000 0.929 44 K CB -0.338 32.154 32.500 -0.013 0.000 0.713 44 K HN 0.339 nan 8.250 nan 0.000 0.439 45 L N 1.467 122.662 121.223 -0.047 0.000 2.012 45 L HA -0.165 4.210 4.340 0.058 0.000 0.210 45 L C 1.972 178.782 176.870 -0.101 0.000 1.073 45 L CA 1.611 56.412 54.840 -0.065 0.000 0.748 45 L CB -0.308 41.710 42.059 -0.068 0.000 0.891 45 L HN 0.242 nan 8.230 nan 0.000 0.431 46 L N -0.894 120.260 121.223 -0.114 0.000 2.093 46 L HA -0.172 4.203 4.340 0.058 0.000 0.208 46 L C 2.445 179.150 176.870 -0.274 0.000 1.085 46 L CA 1.332 56.072 54.840 -0.168 0.000 0.755 46 L CB -0.657 41.317 42.059 -0.141 0.000 0.904 46 L HN 0.331 nan 8.230 nan 0.000 0.435 47 E N 0.172 120.221 120.200 -0.252 0.000 2.268 47 E HA -0.194 4.191 4.350 0.058 0.000 0.195 47 E C 1.669 178.023 176.600 -0.410 0.000 0.995 47 E CA 0.899 57.093 56.400 -0.343 0.000 0.836 47 E CB 0.094 29.666 29.700 -0.213 0.000 0.763 47 E HN 0.550 nan 8.360 nan 0.000 0.491 48 E N -0.254 119.802 120.200 -0.240 0.000 2.472 48 E HA 0.081 4.466 4.350 0.058 0.000 0.196 48 E C 1.052 177.648 176.600 -0.007 0.000 1.033 48 E CA 0.070 56.411 56.400 -0.098 0.000 0.886 48 E CB 0.384 30.070 29.700 -0.023 0.000 0.944 48 E HN 0.167 nan 8.360 nan 0.000 0.492 49 N N 0.016 118.635 118.700 -0.135 0.000 2.211 49 N HA 0.078 4.853 4.740 0.058 0.000 0.216 49 N C -0.535 174.970 175.510 -0.008 0.000 1.240 49 N CA 0.257 53.323 53.050 0.027 0.000 0.895 49 N CB 2.040 40.517 38.487 -0.017 0.000 1.102 49 N HN -0.120 nan 8.380 nan 0.000 0.498 50 V N 2.287 121.993 119.914 -0.346 0.000 2.448 50 V HA 0.500 4.655 4.120 0.058 0.000 0.295 50 V C -1.040 174.661 176.094 -0.655 0.000 1.025 50 V CA -0.522 61.598 62.300 -0.300 0.000 0.859 50 V CB 1.095 32.748 31.823 -0.284 0.000 0.988 50 V HN -0.078 nan 8.190 nan 0.000 0.431 51 F N 2.587 122.412 119.950 -0.208 0.000 2.563 51 F HA 0.623 5.185 4.527 0.058 0.000 0.316 51 F C 0.075 175.756 175.800 -0.198 0.000 1.076 51 F CA -1.108 56.734 58.000 -0.263 0.000 0.921 51 F CB 1.292 40.186 39.000 -0.177 0.000 1.209 51 F HN 0.346 nan 8.300 nan 0.000 0.462 52 Y N 0.319 120.661 120.300 0.071 0.000 2.296 52 Y HA -0.035 4.550 4.550 0.058 0.000 0.343 52 Y C 1.561 177.516 175.900 0.092 0.000 1.292 52 Y CA -0.437 57.684 58.100 0.036 0.000 1.490 52 Y CB 0.286 38.702 38.460 -0.074 0.000 1.359 52 Y HN 0.706 nan 8.280 nan 0.000 0.599 53 Y N 0.180 120.662 120.300 0.302 0.000 2.483 53 Y HA -0.198 4.388 4.550 0.060 0.000 0.291 53 Y C 1.305 177.462 175.900 0.428 0.000 1.143 53 Y CA 0.957 59.227 58.100 0.284 0.000 1.289 53 Y CB -0.535 38.087 38.460 0.269 0.000 0.983 53 Y HN 0.532 nan 8.280 nan 0.000 0.556 54 N N 0.194 118.844 118.700 -0.083 0.000 2.268 54 N HA 0.181 4.956 4.740 0.058 0.000 0.204 54 N C 1.411 176.807 175.510 -0.190 0.000 1.124 54 N CA 0.496 53.563 53.050 0.030 0.000 0.838 54 N CB 0.231 38.587 38.487 -0.217 0.000 0.994 54 N HN 0.582 nan 8.380 nan 0.000 0.489 55 G N -0.326 108.199 108.800 -0.457 0.000 2.225 55 G HA2 -0.305 3.690 3.960 0.058 0.000 0.254 55 G HA3 -0.305 3.690 3.960 0.058 0.000 0.254 55 G C -0.203 174.499 174.900 -0.329 0.000 0.988 55 G CA 0.065 44.496 45.100 -1.114 0.000 0.625 55 G HN 0.492 nan 8.290 nan 0.000 0.527 56 Q N 1.858 121.615 119.800 -0.073 0.000 2.332 56 Q HA 0.343 4.718 4.340 0.058 0.000 0.263 56 Q C -2.036 174.004 176.000 0.066 0.000 0.979 56 Q CA -1.306 54.535 55.803 0.064 0.000 0.885 56 Q CB 1.177 29.993 28.738 0.130 0.000 1.218 56 Q HN 0.324 nan 8.270 nan 0.000 0.405 57 P HA -0.062 nan 4.420 nan 0.000 0.271 57 P C -0.181 176.753 177.300 -0.610 0.000 1.218 57 P CA -0.023 62.756 63.100 -0.535 0.000 0.780 57 P CB 0.749 32.187 31.700 -0.436 0.000 0.901 58 V N 2.922 122.293 119.914 -0.905 0.000 2.901 58 V HA -0.048 4.107 4.120 0.058 0.000 0.307 58 V C 0.473 176.326 176.094 -0.401 0.000 1.084 58 V CA 0.459 62.169 62.300 -0.982 0.000 1.184 58 V CB -0.198 31.194 31.823 -0.718 0.000 0.941 58 V HN 0.525 nan 8.190 nan 0.000 0.493 59 E N 4.604 124.729 120.200 -0.124 0.000 2.179 59 E HA 0.446 4.831 4.350 0.058 0.000 0.275 59 E C -1.009 175.558 176.600 -0.054 0.000 0.945 59 E CA -0.596 55.786 56.400 -0.030 0.000 0.792 59 E CB 1.568 31.314 29.700 0.077 0.000 1.125 59 E HN 0.741 nan 8.360 nan 0.000 0.397 60 C N 2.152 121.408 119.300 -0.074 0.000 2.454 60 C HA 0.636 5.131 4.460 0.058 0.000 0.336 60 C C -0.252 174.694 174.990 -0.075 0.000 1.189 60 C CA -0.699 58.267 59.018 -0.088 0.000 1.877 60 C CB 1.022 28.714 27.740 -0.079 0.000 2.348 60 C HN 0.457 nan 8.230 nan 0.000 0.508 61 V N 3.151 122.989 119.914 -0.127 0.000 2.483 61 V HA 0.482 4.637 4.120 0.058 0.000 0.297 61 V C -0.331 175.759 176.094 -0.006 0.000 1.027 61 V CA -0.175 62.079 62.300 -0.077 0.000 0.855 61 V CB 1.356 33.095 31.823 -0.140 0.000 0.995 61 V HN 0.699 nan 8.190 nan 0.000 0.424 62 I N 3.376 124.011 120.570 0.109 0.000 2.437 62 I HA 0.651 4.856 4.170 0.058 0.000 0.298 62 I C 0.890 177.162 176.117 0.258 0.000 0.984 62 I CA -0.647 60.760 61.300 0.180 0.000 1.214 62 I CB 1.825 39.882 38.000 0.095 0.000 1.365 62 I HN 0.712 nan 8.210 nan 0.000 0.469 63 A N 3.968 126.954 122.820 0.277 0.000 2.507 63 A HA 0.008 4.363 4.320 0.058 0.000 0.235 63 A C 0.856 178.473 177.584 0.054 0.000 1.070 63 A CA -0.052 52.051 52.037 0.110 0.000 0.768 63 A CB 0.052 19.037 19.000 -0.025 0.000 1.011 63 A HN 0.820 nan 8.150 nan 0.000 0.502 64 D N -0.345 120.064 120.400 0.016 0.000 2.264 64 D HA -0.011 4.664 4.640 0.058 0.000 0.208 64 D C 1.032 177.325 176.300 -0.011 0.000 0.966 64 D CA 1.980 55.984 54.000 0.007 0.000 0.864 64 D CB -0.022 40.777 40.800 -0.001 0.000 0.933 64 D HN 0.798 nan 8.370 nan 0.000 0.499 65 T N -2.996 111.540 114.554 -0.030 0.000 2.841 65 T HA 0.418 4.803 4.350 0.058 0.000 0.296 65 T C -0.074 174.593 174.700 -0.056 0.000 1.166 65 T CA -0.921 61.154 62.100 -0.041 0.000 1.007 65 T CB 1.503 70.341 68.868 -0.049 0.000 1.253 65 T HN -0.083 nan 8.240 nan 0.000 0.511 66 C N 1.009 120.268 119.300 -0.069 0.000 2.656 66 C HA 0.490 4.985 4.460 0.058 0.000 0.391 66 C C 0.623 175.545 174.990 -0.112 0.000 1.300 66 C CA -0.573 58.389 59.018 -0.093 0.000 2.302 66 C CB -1.008 26.666 27.740 -0.110 0.000 2.655 66 C HN 0.712 nan 8.230 nan 0.000 0.656 67 I N 2.502 122.989 120.570 -0.139 0.000 2.330 67 I HA 0.327 4.532 4.170 0.058 0.000 0.286 67 I C 1.122 177.111 176.117 -0.213 0.000 1.025 67 I CA 0.470 61.680 61.300 -0.150 0.000 1.197 67 I CB 0.813 38.735 38.000 -0.131 0.000 1.358 67 I HN 0.935 nan 8.210 nan 0.000 0.467 68 G N 3.942 112.622 108.800 -0.201 0.000 3.192 68 G HA2 0.559 4.554 3.960 0.058 0.000 0.239 68 G HA3 0.559 4.554 3.960 0.058 0.000 0.239 68 G C 0.342 175.110 174.900 -0.221 0.000 1.084 68 G CA 0.164 45.091 45.100 -0.287 0.000 0.784 68 G HN 0.736 nan 8.290 nan 0.000 0.540 69 G N -1.270 107.459 108.800 -0.118 0.000 2.606 69 G HA2 0.361 4.356 3.960 0.058 0.000 0.300 69 G HA3 0.361 4.356 3.960 0.058 0.000 0.300 69 G C 0.209 175.087 174.900 -0.036 0.000 1.360 69 G CA 0.373 45.453 45.100 -0.034 0.000 0.783 69 G HN 0.250 nan 8.290 nan 0.000 0.484 70 V N 0.040 119.947 119.914 -0.012 0.000 2.427 70 V HA -0.053 4.102 4.120 0.058 0.000 0.248 70 V C 2.803 178.879 176.094 -0.031 0.000 1.051 70 V CA 3.073 65.361 62.300 -0.020 0.000 1.048 70 V CB -0.299 31.518 31.823 -0.009 0.000 0.666 70 V HN 0.713 nan 8.190 nan 0.000 0.456 71 K N 0.793 121.177 120.400 -0.027 0.000 2.026 71 K HA -0.198 4.157 4.320 0.058 0.000 0.208 71 K C 1.964 178.535 176.600 -0.049 0.000 1.048 71 K CA 2.342 58.610 56.287 -0.032 0.000 0.929 71 K CB -0.441 32.044 32.500 -0.025 0.000 0.713 71 K HN 0.640 nan 8.250 nan 0.000 0.439 72 E N -0.559 119.606 120.200 -0.059 0.000 2.204 72 E HA -0.084 4.301 4.350 0.058 0.000 0.194 72 E C 1.864 178.403 176.600 -0.101 0.000 0.989 72 E CA 0.838 57.190 56.400 -0.079 0.000 0.824 72 E CB -0.107 29.543 29.700 -0.085 0.000 0.756 72 E HN 0.443 nan 8.360 nan 0.000 0.477 73 A N 1.448 124.215 122.820 -0.088 0.000 1.898 73 A HA -0.057 4.298 4.320 0.058 0.000 0.216 73 A C 2.382 179.903 177.584 -0.105 0.000 1.181 73 A CA 1.491 53.471 52.037 -0.095 0.000 0.620 73 A CB -0.550 18.414 19.000 -0.060 0.000 0.819 73 A HN 0.286 nan 8.150 nan 0.000 0.442 74 A N -0.382 122.392 122.820 -0.076 0.000 1.930 74 A HA -0.126 4.229 4.320 0.058 0.000 0.217 74 A C 1.931 179.462 177.584 -0.089 0.000 1.175 74 A CA 1.585 53.582 52.037 -0.067 0.000 0.627 74 A CB -0.394 18.581 19.000 -0.042 0.000 0.815 74 A HN 0.459 nan 8.150 nan 0.000 0.443 75 E N 0.052 120.194 120.200 -0.096 0.000 2.077 75 E HA -0.149 4.236 4.350 0.058 0.000 0.193 75 E C 2.349 178.845 176.600 -0.173 0.000 0.989 75 E CA 1.233 57.572 56.400 -0.102 0.000 0.800 75 E CB -0.543 29.107 29.700 -0.084 0.000 0.746 75 E HN 0.583 nan 8.360 nan 0.000 0.452 76 A N 1.584 124.243 122.820 -0.268 0.000 1.877 76 A HA -0.071 4.284 4.320 0.058 0.000 0.216 76 A C 2.456 179.641 177.584 -0.666 0.000 1.186 76 A CA 2.015 53.715 52.037 -0.562 0.000 0.620 76 A CB -0.618 18.019 19.000 -0.604 0.000 0.822 76 A HN 0.268 nan 8.150 nan 0.000 0.443 77 A N -0.164 122.445 122.820 -0.351 0.000 1.908 77 A HA -0.201 4.154 4.320 0.058 0.000 0.218 77 A C 1.984 179.532 177.584 -0.060 0.000 1.181 77 A CA 2.305 54.245 52.037 -0.162 0.000 0.627 77 A CB -0.520 18.441 19.000 -0.065 0.000 0.818 77 A HN 0.574 nan 8.150 nan 0.000 0.445 78 E N 0.262 120.422 120.200 -0.067 0.000 2.051 78 E HA -0.204 4.181 4.350 0.058 0.000 0.192 78 E C 2.011 178.627 176.600 0.027 0.000 0.991 78 E CA 1.945 58.340 56.400 -0.009 0.000 0.799 78 E CB -0.267 29.422 29.700 -0.019 0.000 0.748 78 E HN 0.608 nan 8.360 nan 0.000 0.449 79 K N -0.629 119.770 120.400 -0.002 0.000 2.057 79 K HA -0.117 4.238 4.320 0.058 0.000 0.207 79 K C 2.168 178.929 176.600 0.270 0.000 1.049 79 K CA 1.465 57.808 56.287 0.094 0.000 0.931 79 K CB -0.379 32.164 32.500 0.072 0.000 0.714 79 K HN 0.244 nan 8.250 nan 0.000 0.440 80 F N 0.601 120.569 119.950 0.030 0.000 2.171 80 F HA -0.176 4.385 4.527 0.058 0.000 0.300 80 F C 2.530 178.353 175.800 0.039 0.000 1.090 80 F CA 0.211 58.233 58.000 0.037 0.000 1.293 80 F CB -0.146 38.881 39.000 0.044 0.000 1.013 80 F HN 0.218 nan 8.300 nan 0.000 0.486 81 A N 0.368 123.329 122.820 0.234 0.000 1.898 81 A HA -0.156 4.199 4.320 0.058 0.000 0.216 81 A C 2.103 179.753 177.584 0.109 0.000 1.181 81 A CA 1.129 53.253 52.037 0.145 0.000 0.620 81 A CB -0.379 18.685 19.000 0.107 0.000 0.819 81 A HN 0.137 nan 8.150 nan 0.000 0.442 82 R N 0.033 120.596 120.500 0.105 0.000 2.193 82 R HA 0.037 4.412 4.340 0.058 0.000 0.213 82 R C 1.090 177.435 176.300 0.075 0.000 1.055 82 R CA 0.772 56.919 56.100 0.077 0.000 0.995 82 R CB -0.436 29.902 30.300 0.065 0.000 0.893 82 R HN 0.527 nan 8.270 nan 0.000 0.459 83 E N -0.242 120.016 120.200 0.097 0.000 2.479 83 E HA 0.098 4.483 4.350 0.058 0.000 0.193 83 E C 0.462 177.089 176.600 0.044 0.000 1.049 83 E CA 0.450 56.892 56.400 0.070 0.000 0.870 83 E CB 0.287 30.038 29.700 0.086 0.000 0.944 83 E HN 0.421 nan 8.360 nan 0.000 0.492 84 G N 1.478 110.310 108.800 0.054 0.000 2.212 84 G HA2 -0.253 3.742 3.960 0.058 0.000 0.255 84 G HA3 -0.253 3.742 3.960 0.058 0.000 0.255 84 G C 0.241 175.151 174.900 0.017 0.000 1.062 84 G CA 0.269 45.391 45.100 0.036 0.000 0.815 84 G HN 0.136 nan 8.290 nan 0.000 0.497 85 V N -0.150 119.771 119.914 0.012 0.000 2.555 85 V HA 0.585 4.740 4.120 0.058 0.000 0.286 85 V C 1.487 177.584 176.094 0.005 0.000 1.044 85 V CA 1.220 63.485 62.300 -0.058 0.000 1.026 85 V CB 1.561 33.261 31.823 -0.205 0.000 0.981 85 V HN 0.795 nan 8.190 nan 0.000 0.480 86 G N 3.619 112.414 108.800 -0.007 0.000 3.274 86 G HA2 0.427 4.422 3.960 0.058 0.000 0.250 86 G HA3 0.427 4.422 3.960 0.058 0.000 0.250 86 G C -0.257 174.650 174.900 0.013 0.000 1.024 86 G CA 0.125 45.238 45.100 0.022 0.000 0.840 86 G HN 0.515 nan 8.290 nan 0.000 0.522 87 V N 0.723 120.634 119.914 -0.006 0.000 2.851 87 V HA 0.689 4.844 4.120 0.058 0.000 0.307 87 V C -0.754 175.378 176.094 0.063 0.000 1.129 87 V CA -0.806 61.505 62.300 0.018 0.000 0.932 87 V CB 1.962 33.735 31.823 -0.082 0.000 1.024 87 V HN 0.313 nan 8.190 nan 0.000 0.426 88 S N 4.808 120.622 115.700 0.191 0.000 2.526 88 S HA 0.878 5.383 4.470 0.058 0.000 0.293 88 S C -1.199 173.534 174.600 0.223 0.000 1.092 88 S CA -0.612 57.701 58.200 0.189 0.000 0.980 88 S CB 1.783 65.132 63.200 0.248 0.000 1.048 88 S HN 0.583 nan 8.310 nan 0.000 0.483 89 I N 2.545 123.224 120.570 0.182 0.000 2.478 89 I HA 0.322 4.527 4.170 0.058 0.000 0.287 89 I C -0.427 175.791 176.117 0.168 0.000 1.042 89 I CA -0.495 60.886 61.300 0.136 0.000 1.067 89 I CB 2.523 40.616 38.000 0.156 0.000 1.233 89 I HN 0.607 nan 8.210 nan 0.000 0.431 90 T N 5.825 120.474 114.554 0.159 0.000 2.837 90 T HA 0.571 4.956 4.350 0.058 0.000 0.285 90 T C -0.297 174.517 174.700 0.190 0.000 0.984 90 T CA -0.497 61.714 62.100 0.184 0.000 1.049 90 T CB 1.634 70.639 68.868 0.229 0.000 0.947 90 T HN 0.440 nan 8.240 nan 0.000 0.472 91 V N 0.517 120.505 119.914 0.123 0.000 2.789 91 V HA 0.991 5.146 4.120 0.058 0.000 0.311 91 V C -0.501 175.537 176.094 -0.093 0.000 1.073 91 V CA -0.530 61.798 62.300 0.047 0.000 0.921 91 V CB 1.963 33.835 31.823 0.080 0.000 1.009 91 V HN 0.885 nan 8.190 nan 0.000 0.426 92 T N 3.950 118.391 114.554 -0.189 0.000 2.957 92 T HA 0.662 5.047 4.350 0.058 0.000 0.336 92 T C -2.901 171.671 174.700 -0.213 0.000 1.462 92 T CA -0.304 61.659 62.100 -0.229 0.000 1.073 92 T CB 2.659 71.342 68.868 -0.309 0.000 1.319 92 T HN 0.703 nan 8.240 nan 0.000 0.485 93 P HA 0.330 nan 4.420 nan 0.000 0.291 93 P C 0.183 177.467 177.300 -0.026 0.000 1.388 93 P CA 0.023 63.035 63.100 -0.146 0.000 1.061 93 P CB -0.330 31.145 31.700 -0.374 0.000 1.534 94 C N -3.737 115.533 119.300 -0.050 0.000 3.336 94 C HA 0.619 5.114 4.460 0.058 0.000 0.352 94 C C -0.392 174.639 174.990 0.068 0.000 1.567 94 C CA -1.308 57.725 59.018 0.025 0.000 1.328 94 C CB 0.806 28.529 27.740 -0.028 0.000 1.922 94 C HN 0.293 nan 8.230 nan 0.000 0.439 95 W N 1.169 122.452 121.300 -0.030 0.000 2.238 95 W HA 0.555 5.250 4.660 0.058 0.000 0.321 95 W C -1.026 175.421 176.519 -0.120 0.000 1.293 95 W CA 0.083 57.443 57.345 0.025 0.000 1.204 95 W CB 1.144 30.654 29.460 0.083 0.000 1.167 95 W HN 0.895 nan 8.180 nan 0.000 0.553 96 C N 5.161 123.784 119.300 -1.128 0.000 3.080 96 C HA 0.298 4.793 4.460 0.058 0.000 0.307 96 C C -0.401 173.948 174.990 -1.068 0.000 1.311 96 C CA -0.734 57.588 59.018 -1.160 0.000 1.533 96 C CB 1.237 28.202 27.740 -1.291 0.000 1.970 96 C HN 0.544 nan 8.230 nan 0.000 0.467 97 Y N 2.227 122.188 120.300 -0.565 0.000 2.851 97 Y HA 0.331 4.915 4.550 0.058 0.000 0.369 97 Y C 1.571 177.371 175.900 -0.167 0.000 1.226 97 Y CA 0.189 58.091 58.100 -0.329 0.000 1.949 97 Y CB -1.288 37.091 38.460 -0.135 0.000 2.059 97 Y HN 1.085 nan 8.280 nan 0.000 0.420 98 G N 1.674 110.456 108.800 -0.030 0.000 2.787 98 G HA2 -0.524 3.471 3.960 0.058 0.000 0.374 98 G HA3 -0.524 3.471 3.960 0.058 0.000 0.374 98 G C 1.744 176.615 174.900 -0.049 0.000 1.003 98 G CA 2.564 47.641 45.100 -0.039 0.000 0.833 98 G HN 0.555 nan 8.290 nan 0.000 0.824 99 T N -1.297 113.218 114.554 -0.065 0.000 2.849 99 T HA -0.051 4.334 4.350 0.058 0.000 0.270 99 T C 1.964 176.636 174.700 -0.046 0.000 1.066 99 T CA 2.159 64.206 62.100 -0.088 0.000 1.130 99 T CB -0.347 68.480 68.868 -0.067 0.000 0.864 99 T HN 0.713 nan 8.240 nan 0.000 0.481 100 E N 1.079 121.280 120.200 0.003 0.000 2.204 100 E HA -0.055 4.330 4.350 0.058 0.000 0.194 100 E C 2.166 178.761 176.600 -0.009 0.000 0.989 100 E CA 1.484 57.893 56.400 0.016 0.000 0.824 100 E CB -0.119 29.630 29.700 0.082 0.000 0.756 100 E HN 0.859 nan 8.360 nan 0.000 0.477 101 T N -2.369 112.178 114.554 -0.012 0.000 3.044 101 T HA 0.250 4.635 4.350 0.058 0.000 0.260 101 T C 0.718 175.433 174.700 0.026 0.000 1.019 101 T CA -0.340 61.748 62.100 -0.019 0.000 0.921 101 T CB 0.061 68.893 68.868 -0.060 0.000 1.053 101 T HN -0.134 nan 8.240 nan 0.000 0.533 102 M N 2.650 122.242 119.600 -0.014 0.000 2.250 102 M HA 0.208 4.723 4.480 0.058 0.000 0.325 102 M C 0.116 176.459 176.300 0.071 0.000 1.084 102 M CA -0.118 55.166 55.300 -0.027 0.000 1.161 102 M CB 0.316 32.748 32.600 -0.279 0.000 1.481 102 M HN 0.061 nan 8.290 nan 0.000 0.449 103 D N 2.745 123.284 120.400 0.232 0.000 2.339 103 D HA 0.139 4.814 4.640 0.058 0.000 0.241 103 D C 0.094 176.517 176.300 0.205 0.000 1.183 103 D CA -0.106 54.018 54.000 0.205 0.000 0.859 103 D CB 0.825 41.777 40.800 0.253 0.000 1.067 103 D HN 0.447 nan 8.370 nan 0.000 0.484 104 M N 1.831 121.487 119.600 0.095 0.000 2.494 104 M HA 0.047 4.562 4.480 0.058 0.000 0.232 104 M C 0.199 176.512 176.300 0.021 0.000 1.137 104 M CA -0.115 55.220 55.300 0.058 0.000 1.012 104 M CB -0.538 32.069 32.600 0.011 0.000 1.567 104 M HN 0.299 nan 8.290 nan 0.000 0.486 105 D N 2.252 122.670 120.400 0.029 0.000 2.338 105 D HA 0.122 4.797 4.640 0.058 0.000 0.255 105 D C -1.848 174.385 176.300 -0.111 0.000 1.237 105 D CA -1.701 52.268 54.000 -0.053 0.000 0.883 105 D CB 1.571 42.388 40.800 0.028 0.000 1.087 105 D HN 0.042 nan 8.370 nan 0.000 0.485 106 P HA -0.020 nan 4.420 nan 0.000 0.229 106 P C -0.013 177.195 177.300 -0.153 0.000 1.160 106 P CA 0.914 63.874 63.100 -0.234 0.000 0.777 106 P CB 0.097 31.635 31.700 -0.270 0.000 0.814 107 H N -1.696 117.412 119.070 0.062 0.000 2.519 107 H HA 0.352 4.944 4.556 0.059 0.000 0.289 107 H C 0.508 175.871 175.328 0.058 0.000 1.040 107 H CA -0.420 55.657 56.048 0.049 0.000 1.165 107 H CB 0.074 29.860 29.762 0.040 0.000 1.462 107 H HN 0.146 nan 8.280 nan 0.000 0.555 108 I N 1.583 122.228 120.570 0.125 0.000 2.466 108 I HA 0.340 4.545 4.170 0.058 0.000 0.289 108 I C -2.815 173.379 176.117 0.129 0.000 1.026 108 I CA -2.935 58.438 61.300 0.121 0.000 1.078 108 I CB 2.338 40.416 38.000 0.130 0.000 1.249 108 I HN -0.138 nan 8.210 nan 0.000 0.429 109 P HA 0.138 nan 4.420 nan 0.000 0.268 109 P C -1.760 175.764 177.300 0.372 0.000 1.204 109 P CA 0.022 63.249 63.100 0.213 0.000 0.768 109 P CB 0.342 32.073 31.700 0.051 0.000 0.842 110 K N 1.292 121.922 120.400 0.385 0.000 2.502 110 K HA 0.907 5.262 4.320 0.058 0.000 0.257 110 K C -1.615 174.857 176.600 -0.214 0.000 0.938 110 K CA -1.160 55.228 56.287 0.167 0.000 0.819 110 K CB 2.470 34.961 32.500 -0.014 0.000 1.333 110 K HN 0.311 nan 8.250 nan 0.000 0.434 111 A N 1.484 123.988 122.820 -0.526 0.000 2.527 111 A HA 0.757 5.112 4.320 0.058 0.000 0.293 111 A C -1.379 176.076 177.584 -0.214 0.000 1.117 111 A CA -0.837 50.827 52.037 -0.622 0.000 0.723 111 A CB 2.038 20.205 19.000 -1.388 0.000 1.313 111 A HN 0.394 nan 8.150 nan 0.000 0.411 112 V N 0.428 120.308 119.914 -0.057 0.000 2.577 112 V HA 0.486 4.641 4.120 0.058 0.000 0.303 112 V C -1.480 174.769 176.094 0.259 0.000 1.042 112 V CA -0.274 62.097 62.300 0.119 0.000 0.872 112 V CB 1.686 33.584 31.823 0.125 0.000 0.998 112 V HN 0.909 nan 8.190 nan 0.000 0.423 113 W N 4.494 125.856 121.300 0.103 0.000 2.318 113 W HA 0.783 5.477 4.660 0.058 0.000 0.315 113 W C 0.204 176.844 176.519 0.202 0.000 1.033 113 W CA -1.383 56.045 57.345 0.138 0.000 1.275 113 W CB 1.503 31.028 29.460 0.108 0.000 1.250 113 W HN 0.710 nan 8.180 nan 0.000 0.421 114 G N 5.515 114.440 108.800 0.207 0.000 2.370 114 G HA2 0.366 4.361 3.960 0.058 0.000 0.317 114 G HA3 0.366 4.361 3.960 0.058 0.000 0.317 114 G C -1.375 173.530 174.900 0.009 0.000 1.162 114 G CA -0.795 44.348 45.100 0.072 0.000 0.922 114 G HN 0.499 nan 8.290 nan 0.000 0.454 115 F N 3.148 122.871 119.950 -0.378 0.000 2.608 115 F HA 0.090 4.652 4.527 0.058 0.000 0.380 115 F C 0.861 176.709 175.800 0.080 0.000 1.083 115 F CA -0.390 57.464 58.000 -0.243 0.000 1.266 115 F CB 0.871 39.698 39.000 -0.289 0.000 1.076 115 F HN 0.428 nan 8.300 nan 0.000 0.574 116 N N 4.661 123.131 118.700 -0.383 0.000 2.968 116 N HA 0.247 5.022 4.740 0.058 0.000 0.271 116 N C -0.327 174.956 175.510 -0.377 0.000 1.174 116 N CA 0.106 53.036 53.050 -0.199 0.000 1.096 116 N CB -0.062 38.190 38.487 -0.391 0.000 1.403 116 N HN 0.769 nan 8.380 nan 0.000 0.522 117 G N -0.394 108.378 108.800 -0.046 0.000 2.511 117 G HA2 0.356 4.351 3.960 0.058 0.000 0.318 117 G HA3 0.356 4.351 3.960 0.058 0.000 0.318 117 G C 0.799 175.794 174.900 0.158 0.000 1.210 117 G CA -0.402 44.784 45.100 0.144 0.000 0.969 117 G HN 0.333 nan 8.290 nan 0.000 0.484 118 T N -2.260 112.375 114.554 0.136 0.000 3.033 118 T HA 0.059 4.444 4.350 0.058 0.000 0.248 118 T C 1.678 176.437 174.700 0.098 0.000 1.040 118 T CA 0.950 63.111 62.100 0.102 0.000 1.133 118 T CB -0.040 68.871 68.868 0.072 0.000 0.895 118 T HN 0.353 nan 8.240 nan 0.000 0.465 119 E N 1.299 121.561 120.200 0.104 0.000 2.130 119 E HA -0.002 4.383 4.350 0.058 0.000 0.196 119 E C 0.665 177.311 176.600 0.078 0.000 0.998 119 E CA 1.098 57.545 56.400 0.078 0.000 0.806 119 E CB 0.014 29.754 29.700 0.067 0.000 0.738 119 E HN 0.338 nan 8.360 nan 0.000 0.459 120 R N -0.635 119.928 120.500 0.104 0.000 2.750 120 R HA 0.293 4.668 4.340 0.058 0.000 0.281 120 R C -2.528 173.862 176.300 0.150 0.000 0.972 120 R CA -2.557 53.610 56.100 0.112 0.000 0.912 120 R CB 0.625 30.979 30.300 0.090 0.000 1.187 120 R HN -0.154 nan 8.270 nan 0.000 0.464 121 P HA 0.068 nan 4.420 nan 0.000 0.237 121 P C 0.887 178.364 177.300 0.295 0.000 1.701 121 P CA 0.276 63.499 63.100 0.206 0.000 0.955 121 P CB -0.248 31.556 31.700 0.173 0.000 1.937 122 G N 1.126 110.069 108.800 0.239 0.000 2.408 122 G HA2 -0.227 3.768 3.960 0.058 0.000 0.217 122 G HA3 -0.227 3.768 3.960 0.058 0.000 0.217 122 G C 1.426 176.474 174.900 0.247 0.000 1.150 122 G CA 0.683 45.927 45.100 0.239 0.000 0.776 122 G HN 0.400 nan 8.290 nan 0.000 0.542 123 A N 0.014 122.943 122.820 0.182 0.000 2.016 123 A HA 0.245 4.600 4.320 0.058 0.000 0.217 123 A C 2.499 180.104 177.584 0.034 0.000 1.162 123 A CA 1.313 53.354 52.037 0.006 0.000 0.662 123 A CB -0.265 18.624 19.000 -0.186 0.000 0.812 123 A HN 0.212 nan 8.150 nan 0.000 0.450 124 V N -1.277 118.735 119.914 0.163 0.000 2.427 124 V HA -0.255 3.900 4.120 0.058 0.000 0.248 124 V C 2.305 178.665 176.094 0.443 0.000 1.051 124 V CA 2.016 64.457 62.300 0.233 0.000 1.048 124 V CB -0.967 30.975 31.823 0.198 0.000 0.666 124 V HN 0.741 nan 8.190 nan 0.000 0.456 125 Y N 0.694 121.217 120.300 0.371 0.000 2.163 125 Y HA -0.212 4.373 4.550 0.059 0.000 0.288 125 Y C 2.224 178.176 175.900 0.086 0.000 1.136 125 Y CA 1.775 59.970 58.100 0.159 0.000 1.147 125 Y CB -0.400 38.043 38.460 -0.030 0.000 0.987 125 Y HN 0.206 nan 8.280 nan 0.000 0.509 126 L N 1.090 122.315 121.223 0.002 0.000 1.990 126 L HA -0.194 4.181 4.340 0.058 0.000 0.213 126 L C 2.429 179.227 176.870 -0.119 0.000 1.072 126 L CA 2.556 57.345 54.840 -0.084 0.000 0.755 126 L CB -1.473 40.614 42.059 0.047 0.000 0.889 126 L HN 0.291 nan 8.230 nan 0.000 0.432 127 A N -0.770 122.012 122.820 -0.063 0.000 1.930 127 A HA -0.026 4.329 4.320 0.058 0.000 0.217 127 A C 2.429 179.995 177.584 -0.030 0.000 1.175 127 A CA 1.788 53.800 52.037 -0.042 0.000 0.627 127 A CB -1.157 17.820 19.000 -0.038 0.000 0.815 127 A HN 0.633 nan 8.150 nan 0.000 0.443 128 A N -0.844 121.974 122.820 -0.003 0.000 1.873 128 A HA -0.015 4.340 4.320 0.058 0.000 0.215 128 A C 2.308 179.816 177.584 -0.127 0.000 1.186 128 A CA 1.742 53.795 52.037 0.026 0.000 0.616 128 A CB -1.049 18.106 19.000 0.259 0.000 0.823 128 A HN 0.658 nan 8.150 nan 0.000 0.442 129 V N -0.011 119.691 119.914 -0.353 0.000 2.548 129 V HA -0.144 4.011 4.120 0.058 0.000 0.249 129 V C 2.374 178.402 176.094 -0.110 0.000 1.055 129 V CA 1.741 63.813 62.300 -0.380 0.000 1.065 129 V CB -0.395 31.008 31.823 -0.699 0.000 0.681 129 V HN 0.574 nan 8.190 nan 0.000 0.462 130 L N -0.004 121.216 121.223 -0.006 0.000 2.083 130 L HA -0.100 4.275 4.340 0.058 0.000 0.209 130 L C 2.730 179.645 176.870 0.075 0.000 1.083 130 L CA 1.491 56.407 54.840 0.127 0.000 0.752 130 L CB -0.796 41.297 42.059 0.057 0.000 0.899 130 L HN 0.416 nan 8.230 nan 0.000 0.433 131 A N 0.259 123.082 122.820 0.005 0.000 1.972 131 A HA -0.119 4.236 4.320 0.058 0.000 0.219 131 A C 2.381 179.953 177.584 -0.021 0.000 1.169 131 A CA 1.695 53.731 52.037 -0.003 0.000 0.635 131 A CB -1.066 17.928 19.000 -0.009 0.000 0.810 131 A HN 0.446 nan 8.150 nan 0.000 0.446 132 G N -1.716 107.037 108.800 -0.079 0.000 2.402 132 G HA2 -0.168 3.827 3.960 0.058 0.000 0.216 132 G HA3 -0.168 3.827 3.960 0.058 0.000 0.216 132 G C 1.474 176.289 174.900 -0.142 0.000 1.162 132 G CA 1.045 46.055 45.100 -0.150 0.000 0.777 132 G HN 0.574 nan 8.290 nan 0.000 0.539 133 Y N 1.304 121.586 120.300 -0.029 0.000 2.181 133 Y HA -0.123 4.461 4.550 0.058 0.000 0.288 133 Y C 2.925 178.827 175.900 0.003 0.000 1.146 133 Y CA 1.226 59.320 58.100 -0.011 0.000 1.164 133 Y CB 0.001 38.453 38.460 -0.015 0.000 0.982 133 Y HN 0.121 nan 8.280 nan 0.000 0.515 134 N N -0.032 118.757 118.700 0.148 0.000 2.142 134 N HA -0.192 4.583 4.740 0.058 0.000 0.186 134 N C 1.771 177.310 175.510 0.050 0.000 1.023 134 N CA 1.210 54.316 53.050 0.094 0.000 0.852 134 N CB -0.537 37.984 38.487 0.057 0.000 0.998 134 N HN 0.461 nan 8.380 nan 0.000 0.424 135 Q N 0.795 120.607 119.800 0.019 0.000 2.167 135 Q HA 0.003 4.378 4.340 0.058 0.000 0.202 135 Q C 0.954 176.958 176.000 0.006 0.000 0.970 135 Q CA 1.145 56.947 55.803 -0.002 0.000 0.855 135 Q CB 0.183 28.910 28.738 -0.020 0.000 0.911 135 Q HN 0.268 nan 8.270 nan 0.000 0.438 136 K N -1.171 119.236 120.400 0.012 0.000 2.404 136 K HA 0.130 4.485 4.320 0.058 0.000 0.194 136 K C 0.599 177.226 176.600 0.046 0.000 1.023 136 K CA 0.486 56.782 56.287 0.015 0.000 1.094 136 K CB 0.666 33.161 32.500 -0.009 0.000 0.841 136 K HN 0.361 nan 8.250 nan 0.000 0.523 137 G N 1.917 110.759 108.800 0.070 0.000 2.160 137 G HA2 -0.246 3.749 3.960 0.058 0.000 0.244 137 G HA3 -0.246 3.749 3.960 0.058 0.000 0.244 137 G C -0.183 174.777 174.900 0.099 0.000 1.022 137 G CA -0.209 44.939 45.100 0.080 0.000 0.741 137 G HN 0.204 nan 8.290 nan 0.000 0.508 138 L N 0.785 122.096 121.223 0.148 0.000 2.356 138 L HA 0.343 4.718 4.340 0.058 0.000 0.264 138 L C -2.103 174.861 176.870 0.157 0.000 1.029 138 L CA -2.134 52.811 54.840 0.174 0.000 0.897 138 L CB 1.595 43.821 42.059 0.278 0.000 1.256 138 L HN -0.137 nan 8.230 nan 0.000 0.444 139 P HA 0.052 nan 4.420 nan 0.000 0.261 139 P C -0.643 176.585 177.300 -0.120 0.000 1.173 139 P CA 0.301 63.429 63.100 0.046 0.000 0.760 139 P CB 0.786 32.564 31.700 0.130 0.000 0.783 140 A N 3.390 126.060 122.820 -0.249 0.000 2.520 140 A HA 0.659 5.014 4.320 0.058 0.000 0.298 140 A C -1.216 176.154 177.584 -0.357 0.000 1.051 140 A CA -0.519 51.295 52.037 -0.371 0.000 0.690 140 A CB 0.778 19.278 19.000 -0.833 0.000 1.281 140 A HN 0.280 nan 8.150 nan 0.000 0.402 141 F N 1.044 120.771 119.950 -0.372 0.000 2.384 141 F HA 0.541 5.102 4.527 0.057 0.000 0.338 141 F C 1.234 176.915 175.800 -0.197 0.000 1.103 141 F CA 0.364 58.140 58.000 -0.374 0.000 1.157 141 F CB 1.740 40.386 39.000 -0.590 0.000 1.167 141 F HN 0.650 nan 8.300 nan 0.000 0.529 142 G N 3.589 112.460 108.800 0.118 0.000 2.372 142 G HA2 0.659 4.654 3.960 0.058 0.000 0.323 142 G HA3 0.659 4.654 3.960 0.058 0.000 0.323 142 G C -1.101 173.989 174.900 0.318 0.000 1.152 142 G CA -0.545 44.661 45.100 0.177 0.000 0.906 142 G HN 0.589 nan 8.290 nan 0.000 0.460 143 I N 2.291 123.048 120.570 0.312 0.000 2.411 143 I HA 0.248 4.453 4.170 0.058 0.000 0.284 143 I C -1.450 174.936 176.117 0.448 0.000 1.012 143 I CA -0.805 60.683 61.300 0.313 0.000 1.119 143 I CB 1.748 39.871 38.000 0.205 0.000 1.261 143 I HN 0.432 nan 8.210 nan 0.000 0.448 144 Y N 5.485 125.901 120.300 0.192 0.000 2.338 144 Y HA 0.669 5.254 4.550 0.058 0.000 0.333 144 Y C 0.311 176.279 175.900 0.114 0.000 0.968 144 Y CA -1.102 57.112 58.100 0.190 0.000 1.123 144 Y CB 1.877 40.418 38.460 0.135 0.000 1.165 144 Y HN 0.557 nan 8.280 nan 0.000 0.452 145 G N 5.097 113.772 108.800 -0.207 0.000 2.442 145 G HA2 0.182 4.177 3.960 0.058 0.000 0.249 145 G HA3 0.182 4.177 3.960 0.058 0.000 0.249 145 G C 0.432 175.017 174.900 -0.524 0.000 1.263 145 G CA -0.375 44.554 45.100 -0.286 0.000 0.846 145 G HN 0.880 nan 8.290 nan 0.000 0.555 146 K N 0.451 120.674 120.400 -0.295 0.000 2.217 146 K HA 0.018 4.373 4.320 0.058 0.000 0.202 146 K C -0.391 176.081 176.600 -0.213 0.000 1.051 146 K CA 0.637 56.782 56.287 -0.237 0.000 0.952 146 K CB 0.284 32.713 32.500 -0.118 0.000 0.736 146 K HN 0.302 nan 8.250 nan 0.000 0.453 147 D N 1.893 122.173 120.400 -0.201 0.000 2.256 147 D HA 0.174 4.849 4.640 0.058 0.000 0.240 147 D C -0.565 175.627 176.300 -0.181 0.000 1.062 147 D CA -0.601 53.309 54.000 -0.149 0.000 0.832 147 D CB 2.272 43.012 40.800 -0.100 0.000 1.135 147 D HN -0.180 nan 8.370 nan 0.000 0.484 148 V N 2.850 122.681 119.914 -0.139 0.000 2.617 148 V HA -0.082 4.073 4.120 0.058 0.000 0.304 148 V C 0.676 176.686 176.094 -0.140 0.000 1.040 148 V CA 0.488 62.703 62.300 -0.141 0.000 1.149 148 V CB 0.199 31.987 31.823 -0.058 0.000 0.914 148 V HN 0.375 nan 8.190 nan 0.000 0.487 149 Q N 2.642 122.301 119.800 -0.236 0.000 2.301 149 Q HA 0.384 4.759 4.340 0.058 0.000 0.267 149 Q C -1.033 175.007 176.000 0.067 0.000 1.035 149 Q CA -0.997 54.731 55.803 -0.126 0.000 0.856 149 Q CB 1.904 30.485 28.738 -0.261 0.000 1.337 149 Q HN 0.647 nan 8.270 nan 0.000 0.450 150 D N 1.015 121.510 120.400 0.159 0.000 2.341 150 D HA 0.221 4.896 4.640 0.058 0.000 0.245 150 D C -0.281 176.195 176.300 0.293 0.000 1.106 150 D CA -0.071 54.038 54.000 0.183 0.000 0.905 150 D CB 0.862 41.728 40.800 0.110 0.000 1.202 150 D HN 0.613 nan 8.370 nan 0.000 0.426 151 A N 0.729 123.673 122.820 0.206 0.000 2.567 151 A HA 0.399 4.754 4.320 0.058 0.000 0.240 151 A C 1.490 179.077 177.584 0.005 0.000 1.053 151 A CA 0.775 52.869 52.037 0.096 0.000 0.755 151 A CB -0.366 18.660 19.000 0.043 0.000 0.978 151 A HN 0.862 nan 8.150 nan 0.000 0.507 152 G N 1.586 110.296 108.800 -0.150 0.000 2.225 152 G HA2 -0.245 3.750 3.960 0.058 0.000 0.254 152 G HA3 -0.245 3.750 3.960 0.058 0.000 0.254 152 G C 0.220 175.092 174.900 -0.046 0.000 0.988 152 G CA 0.511 45.538 45.100 -0.122 0.000 0.625 152 G HN 1.117 nan 8.290 nan 0.000 0.527 153 D N 1.617 122.060 120.400 0.072 0.000 2.412 153 D HA 0.347 5.022 4.640 0.058 0.000 0.257 153 D C 1.907 178.307 176.300 0.166 0.000 1.217 153 D CA 0.959 55.054 54.000 0.159 0.000 0.897 153 D CB 0.713 41.677 40.800 0.273 0.000 1.132 153 D HN 0.425 nan 8.370 nan 0.000 0.493 154 T N 0.279 114.900 114.554 0.112 0.000 3.107 154 T HA 0.066 4.451 4.350 0.058 0.000 0.249 154 T C 0.698 175.498 174.700 0.167 0.000 1.096 154 T CA -0.527 61.647 62.100 0.124 0.000 1.012 154 T CB -0.042 68.866 68.868 0.066 0.000 0.977 154 T HN 0.175 nan 8.240 nan 0.000 0.527 155 N N 2.149 120.945 118.700 0.159 0.000 2.470 155 N HA 0.281 5.056 4.740 0.058 0.000 0.268 155 N C -0.437 175.173 175.510 0.166 0.000 1.136 155 N CA -0.103 53.022 53.050 0.125 0.000 0.961 155 N CB 0.939 39.478 38.487 0.087 0.000 1.067 155 N HN 0.443 nan 8.380 nan 0.000 0.468 156 I N 4.034 124.665 120.570 0.101 0.000 2.325 156 I HA 0.198 4.403 4.170 0.058 0.000 0.291 156 I C -1.904 174.191 176.117 -0.036 0.000 1.019 156 I CA -1.831 59.488 61.300 0.032 0.000 1.302 156 I CB 0.949 38.876 38.000 -0.122 0.000 1.401 156 I HN 0.146 nan 8.210 nan 0.000 0.485 157 P HA -0.040 nan 4.420 nan 0.000 0.268 157 P C 0.557 177.789 177.300 -0.113 0.000 1.208 157 P CA -0.002 63.058 63.100 -0.066 0.000 0.777 157 P CB 0.764 32.422 31.700 -0.070 0.000 0.875 158 E N 2.258 122.403 120.200 -0.092 0.000 2.085 158 E HA -0.252 4.133 4.350 0.058 0.000 0.194 158 E C 1.283 177.804 176.600 -0.131 0.000 0.994 158 E CA 2.043 58.383 56.400 -0.099 0.000 0.801 158 E CB -0.554 29.103 29.700 -0.072 0.000 0.743 158 E HN 0.508 nan 8.360 nan 0.000 0.453 159 D N -0.425 119.895 120.400 -0.134 0.000 2.144 159 D HA -0.130 4.545 4.640 0.058 0.000 0.200 159 D C 1.962 178.131 176.300 -0.218 0.000 0.978 159 D CA 1.112 55.018 54.000 -0.158 0.000 0.833 159 D CB -0.615 40.105 40.800 -0.133 0.000 0.961 159 D HN 0.244 nan 8.370 nan 0.000 0.470 160 V N 0.805 120.572 119.914 -0.246 0.000 2.358 160 V HA -0.193 3.962 4.120 0.058 0.000 0.246 160 V C 2.595 178.453 176.094 -0.393 0.000 1.047 160 V CA 1.656 63.730 62.300 -0.378 0.000 1.035 160 V CB -0.525 30.979 31.823 -0.532 0.000 0.658 160 V HN 0.160 nan 8.190 nan 0.000 0.452 161 K N -0.066 120.150 120.400 -0.307 0.000 2.063 161 K HA -0.260 4.095 4.320 0.058 0.000 0.208 161 K C 2.228 178.705 176.600 -0.204 0.000 1.048 161 K CA 1.897 58.037 56.287 -0.245 0.000 0.928 161 K CB -0.195 32.204 32.500 -0.169 0.000 0.713 161 K HN 0.532 nan 8.250 nan 0.000 0.442 162 E N 1.282 121.363 120.200 -0.199 0.000 2.077 162 E HA -0.209 4.176 4.350 0.058 0.000 0.193 162 E C 1.715 178.171 176.600 -0.240 0.000 0.989 162 E CA 1.400 57.688 56.400 -0.187 0.000 0.800 162 E CB 0.204 29.796 29.700 -0.180 0.000 0.746 162 E HN 0.187 nan 8.360 nan 0.000 0.452 163 K N 0.077 120.270 120.400 -0.346 0.000 2.057 163 K HA -0.082 4.273 4.320 0.058 0.000 0.206 163 K C 2.272 178.790 176.600 -0.137 0.000 1.050 163 K CA 0.897 56.892 56.287 -0.486 0.000 0.935 163 K CB -0.055 32.043 32.500 -0.670 0.000 0.715 163 K HN 0.169 nan 8.250 nan 0.000 0.439 164 L N 0.812 121.947 121.223 -0.147 0.000 2.046 164 L HA -0.197 4.178 4.340 0.058 0.000 0.208 164 L C 2.313 179.188 176.870 0.008 0.000 1.077 164 L CA 1.256 56.069 54.840 -0.046 0.000 0.747 164 L CB -0.350 41.613 42.059 -0.160 0.000 0.896 164 L HN 0.180 nan 8.230 nan 0.000 0.432 165 I N -0.715 119.817 120.570 -0.065 0.000 2.252 165 I HA -0.272 3.933 4.170 0.058 0.000 0.245 165 I C 2.793 178.877 176.117 -0.055 0.000 1.102 165 I CA 1.011 62.273 61.300 -0.064 0.000 1.385 165 I CB -0.273 37.681 38.000 -0.076 0.000 1.064 165 I HN 0.215 nan 8.210 nan 0.000 0.414 166 R N 0.905 121.383 120.500 -0.037 0.000 2.081 166 R HA -0.233 4.142 4.340 0.058 0.000 0.235 166 R C 2.416 178.700 176.300 -0.026 0.000 1.131 166 R CA 1.746 57.837 56.100 -0.015 0.000 0.960 166 R CB -0.454 29.860 30.300 0.022 0.000 0.856 166 R HN 0.265 nan 8.270 nan 0.000 0.436 167 F N 1.016 120.913 119.950 -0.088 0.000 2.102 167 F HA -0.067 4.495 4.527 0.058 0.000 0.298 167 F C 2.034 177.688 175.800 -0.242 0.000 1.105 167 F CA 1.497 59.326 58.000 -0.286 0.000 1.239 167 F CB -0.663 38.170 39.000 -0.279 0.000 0.991 167 F HN 0.123 nan 8.300 nan 0.000 0.474 168 A N 0.557 123.193 122.820 -0.307 0.000 1.877 168 A HA -0.210 4.145 4.320 0.058 0.000 0.216 168 A C 2.292 179.669 177.584 -0.346 0.000 1.186 168 A CA 1.980 53.802 52.037 -0.359 0.000 0.620 168 A CB -0.745 18.172 19.000 -0.138 0.000 0.822 168 A HN 0.484 nan 8.150 nan 0.000 0.443 169 K N -0.475 119.781 120.400 -0.240 0.000 2.057 169 K HA -0.045 4.310 4.320 0.058 0.000 0.207 169 K C 2.354 178.823 176.600 -0.218 0.000 1.049 169 K CA 1.114 57.292 56.287 -0.181 0.000 0.931 169 K CB -0.319 32.114 32.500 -0.112 0.000 0.714 169 K HN 0.440 nan 8.250 nan 0.000 0.440 170 A N 1.206 123.855 122.820 -0.284 0.000 1.898 170 A HA -0.079 4.276 4.320 0.058 0.000 0.216 170 A C 2.423 179.794 177.584 -0.355 0.000 1.181 170 A CA 1.891 53.750 52.037 -0.296 0.000 0.620 170 A CB -1.171 17.642 19.000 -0.311 0.000 0.819 170 A HN 0.425 nan 8.150 nan 0.000 0.442 171 G N -0.150 108.310 108.800 -0.567 0.000 2.418 171 G HA2 -0.154 3.841 3.960 0.058 0.000 0.217 171 G HA3 -0.154 3.841 3.960 0.058 0.000 0.217 171 G C 1.491 176.219 174.900 -0.287 0.000 1.158 171 G CA 1.243 46.021 45.100 -0.537 0.000 0.771 171 G HN 0.511 nan 8.290 nan 0.000 0.545 172 L N 1.416 122.492 121.223 -0.246 0.000 2.046 172 L HA 0.180 4.555 4.340 0.058 0.000 0.208 172 L C 3.014 179.856 176.870 -0.046 0.000 1.077 172 L CA 2.122 56.901 54.840 -0.103 0.000 0.747 172 L CB -0.796 41.217 42.059 -0.078 0.000 0.896 172 L HN 0.228 nan 8.230 nan 0.000 0.432 173 A N -1.039 121.736 122.820 -0.075 0.000 1.902 173 A HA -0.153 4.202 4.320 0.058 0.000 0.217 173 A C 2.269 179.838 177.584 -0.024 0.000 1.181 173 A CA 2.075 54.094 52.037 -0.029 0.000 0.623 173 A CB -1.134 17.832 19.000 -0.057 0.000 0.818 173 A HN 0.315 nan 8.150 nan 0.000 0.443 174 V N -0.210 119.656 119.914 -0.081 0.000 2.343 174 V HA -0.237 3.918 4.120 0.058 0.000 0.247 174 V C 3.051 179.135 176.094 -0.017 0.000 1.051 174 V CA 1.929 64.194 62.300 -0.059 0.000 1.036 174 V CB -1.202 30.567 31.823 -0.090 0.000 0.654 174 V HN 0.618 nan 8.190 nan 0.000 0.451 175 A N -0.730 122.076 122.820 -0.023 0.000 1.933 175 A HA -0.208 4.147 4.320 0.058 0.000 0.218 175 A C 2.215 179.814 177.584 0.025 0.000 1.175 175 A CA 1.802 53.841 52.037 0.004 0.000 0.628 175 A CB -0.457 18.545 19.000 0.002 0.000 0.814 175 A HN 0.399 nan 8.150 nan 0.000 0.444 176 M N -0.929 118.695 119.600 0.040 0.000 2.159 176 M HA -0.096 4.419 4.480 0.058 0.000 0.263 176 M C 2.166 178.480 176.300 0.022 0.000 1.063 176 M CA 1.506 56.840 55.300 0.058 0.000 1.110 176 M CB -1.074 31.584 32.600 0.096 0.000 1.374 176 M HN 0.487 nan 8.290 nan 0.000 0.411 177 M N -0.508 119.111 119.600 0.031 0.000 2.288 177 M HA -0.080 4.435 4.480 0.058 0.000 0.266 177 M C 0.435 176.740 176.300 0.007 0.000 1.072 177 M CA 0.689 56.004 55.300 0.025 0.000 1.132 177 M CB -0.254 32.395 32.600 0.082 0.000 1.386 177 M HN 0.040 nan 8.290 nan 0.000 0.432 178 K N 1.301 121.707 120.400 0.011 0.000 2.472 178 K HA 0.097 4.452 4.320 0.058 0.000 0.280 178 K C 1.027 177.627 176.600 -0.000 0.000 1.028 178 K CA 0.647 56.937 56.287 0.005 0.000 1.045 178 K CB -0.061 32.444 32.500 0.008 0.000 0.902 178 K HN 0.484 nan 8.250 nan 0.000 0.478 179 G N 2.045 110.845 108.800 0.000 0.000 2.225 179 G HA2 -0.242 3.753 3.960 0.058 0.000 0.254 179 G HA3 -0.242 3.753 3.960 0.058 0.000 0.254 179 G C 0.006 174.900 174.900 -0.009 0.000 0.988 179 G CA -0.002 45.099 45.100 0.002 0.000 0.625 179 G HN 0.469 nan 8.290 nan 0.000 0.527 180 K N 0.848 121.226 120.400 -0.037 0.000 2.090 180 K HA 0.685 5.040 4.320 0.058 0.000 0.250 180 K C 0.220 176.792 176.600 -0.048 0.000 1.004 180 K CA -0.204 56.029 56.287 -0.091 0.000 0.919 180 K CB 1.275 33.647 32.500 -0.214 0.000 1.045 180 K HN 0.204 nan 8.250 nan 0.000 0.471 181 S N 0.308 115.969 115.700 -0.064 0.000 2.638 181 S HA 0.334 4.839 4.470 0.058 0.000 0.298 181 S C -1.019 173.540 174.600 -0.068 0.000 1.111 181 S CA -0.700 57.464 58.200 -0.059 0.000 1.027 181 S CB 0.725 63.882 63.200 -0.071 0.000 1.064 181 S HN 0.521 nan 8.310 nan 0.000 0.525 182 Y N 2.133 122.293 120.300 -0.232 0.000 2.335 182 Y HA 0.635 5.224 4.550 0.066 0.000 0.338 182 Y C -1.115 174.586 175.900 -0.331 0.000 0.977 182 Y CA -1.191 56.737 58.100 -0.287 0.000 1.114 182 Y CB 0.721 38.846 38.460 -0.560 0.000 1.182 182 Y HN 0.520 nan 8.280 nan 0.000 0.463 183 L N 6.289 126.950 121.223 -0.938 0.000 2.265 183 L HA 0.494 4.869 4.340 0.058 0.000 0.289 183 L C -0.496 175.866 176.870 -0.847 0.000 1.033 183 L CA 0.002 54.444 54.840 -0.664 0.000 0.814 183 L CB 1.300 43.154 42.059 -0.342 0.000 1.203 183 L HN 0.656 nan 8.230 nan 0.000 0.423 184 S N 6.461 121.854 115.700 -0.511 0.000 2.411 184 S HA 0.538 5.043 4.470 0.058 0.000 0.294 184 S C -0.245 174.290 174.600 -0.108 0.000 1.115 184 S CA -0.582 57.490 58.200 -0.212 0.000 1.071 184 S CB -0.225 62.943 63.200 -0.054 0.000 0.967 184 S HN 0.552 nan 8.310 nan 0.000 0.488 185 I N 5.706 126.210 120.570 -0.110 0.000 2.306 185 I HA 0.560 4.765 4.170 0.058 0.000 0.288 185 I C 0.936 176.952 176.117 -0.169 0.000 1.036 185 I CA -0.083 61.192 61.300 -0.041 0.000 1.221 185 I CB 0.429 38.496 38.000 0.112 0.000 1.385 185 I HN 0.962 nan 8.210 nan 0.000 0.472 186 G N 4.113 112.847 108.800 -0.110 0.000 2.526 186 G HA2 -0.132 3.863 3.960 0.058 0.000 0.250 186 G HA3 -0.132 3.863 3.960 0.058 0.000 0.250 186 G C -0.536 174.336 174.900 -0.045 0.000 1.289 186 G CA -0.036 44.973 45.100 -0.152 0.000 0.947 186 G HN 0.615 nan 8.290 nan 0.000 0.517 187 S N -2.597 113.074 115.700 -0.049 0.000 3.206 187 S HA 0.740 5.245 4.470 0.058 0.000 0.261 187 S C 0.482 175.080 174.600 -0.003 0.000 1.020 187 S CA 0.458 58.662 58.200 0.006 0.000 1.078 187 S CB 0.912 64.116 63.200 0.007 0.000 1.301 187 S HN 1.505 nan 8.310 nan 0.000 0.677 188 V N 2.301 122.220 119.914 0.008 0.000 2.740 188 V HA 0.336 4.491 4.120 0.058 0.000 0.303 188 V C 0.325 176.415 176.094 -0.007 0.000 1.054 188 V CA 0.128 62.432 62.300 0.007 0.000 1.106 188 V CB 1.104 32.932 31.823 0.010 0.000 0.957 188 V HN 0.678 nan 8.190 nan 0.000 0.486 189 S N 6.014 121.713 115.700 -0.002 0.000 2.438 189 S HA 0.478 4.983 4.470 0.058 0.000 0.316 189 S C 0.285 174.889 174.600 0.007 0.000 1.084 189 S CA -0.614 57.584 58.200 -0.004 0.000 1.107 189 S CB -0.140 63.059 63.200 -0.001 0.000 0.981 189 S HN 0.721 nan 8.310 nan 0.000 0.466 190 M N 3.805 123.407 119.600 0.003 0.000 2.169 190 M HA -0.230 4.285 4.480 0.058 0.000 0.196 190 M C 1.027 177.325 176.300 -0.003 0.000 0.355 190 M CA 0.914 56.214 55.300 0.000 0.000 0.396 190 M CB -2.178 30.420 32.600 -0.004 0.000 1.125 190 M HN 1.120 nan 8.290 nan 0.000 0.939 191 G N 0.391 109.189 108.800 -0.003 0.000 2.203 191 G HA2 -0.278 3.717 3.960 0.058 0.000 0.263 191 G HA3 -0.278 3.717 3.960 0.058 0.000 0.263 191 G C 0.031 174.921 174.900 -0.017 0.000 1.012 191 G CA 0.403 45.498 45.100 -0.008 0.000 0.749 191 G HN 0.706 nan 8.290 nan 0.000 0.512 192 I N 0.773 121.335 120.570 -0.013 0.000 2.452 192 I HA 0.304 4.509 4.170 0.058 0.000 0.287 192 I C 1.932 178.033 176.117 -0.026 0.000 1.079 192 I CA 0.127 61.410 61.300 -0.027 0.000 1.387 192 I CB 1.008 39.007 38.000 -0.002 0.000 1.404 192 I HN 0.199 nan 8.210 nan 0.000 0.522 193 A N 5.775 128.566 122.820 -0.048 0.000 1.917 193 A HA -0.172 4.183 4.320 0.058 0.000 0.219 193 A C 2.223 179.777 177.584 -0.049 0.000 1.182 193 A CA 2.055 54.062 52.037 -0.050 0.000 0.633 193 A CB -1.018 17.941 19.000 -0.070 0.000 0.819 193 A HN 0.898 nan 8.150 nan 0.000 0.448 194 G N -0.577 108.191 108.800 -0.054 0.000 2.559 194 G HA2 -0.027 3.968 3.960 0.058 0.000 0.216 194 G HA3 -0.027 3.968 3.960 0.058 0.000 0.216 194 G C 1.527 176.422 174.900 -0.008 0.000 1.126 194 G CA 1.367 46.437 45.100 -0.050 0.000 0.778 194 G HN 0.897 nan 8.290 nan 0.000 0.543 195 S N -0.690 115.018 115.700 0.014 0.000 2.575 195 S HA 0.301 4.806 4.470 0.058 0.000 0.215 195 S C 0.515 175.136 174.600 0.035 0.000 0.966 195 S CA -0.375 57.845 58.200 0.034 0.000 0.911 195 S CB 0.438 63.662 63.200 0.040 0.000 0.780 195 S HN -0.052 nan 8.310 nan 0.000 0.514 196 V N 2.688 122.616 119.914 0.024 0.000 2.498 196 V HA 0.299 4.454 4.120 0.058 0.000 0.279 196 V C 0.047 176.181 176.094 0.068 0.000 1.048 196 V CA -0.572 61.753 62.300 0.042 0.000 0.967 196 V CB 1.379 33.215 31.823 0.021 0.000 0.988 196 V HN 0.311 nan 8.190 nan 0.000 0.473 197 V N 6.215 126.201 119.914 0.119 0.000 2.406 197 V HA 0.246 4.401 4.120 0.058 0.000 0.272 197 V C 0.243 176.465 176.094 0.213 0.000 1.043 197 V CA -0.404 62.000 62.300 0.172 0.000 0.915 197 V CB 1.128 33.067 31.823 0.193 0.000 0.988 197 V HN 0.880 nan 8.190 nan 0.000 0.466 198 Q N 4.142 124.109 119.800 0.279 0.000 2.466 198 Q HA 0.278 4.653 4.340 0.058 0.000 0.242 198 Q C 0.623 176.861 176.000 0.397 0.000 1.046 198 Q CA -0.314 55.638 55.803 0.249 0.000 0.841 198 Q CB 1.387 30.213 28.738 0.148 0.000 1.193 198 Q HN 0.726 nan 8.270 nan 0.000 0.508 199 E N 1.725 122.120 120.200 0.324 0.000 2.118 199 E HA -0.255 4.130 4.350 0.058 0.000 0.195 199 E C 1.260 178.037 176.600 0.296 0.000 0.992 199 E CA 1.056 57.654 56.400 0.328 0.000 0.804 199 E CB 0.210 30.044 29.700 0.225 0.000 0.741 199 E HN 0.624 nan 8.360 nan 0.000 0.458 200 D N 0.385 120.926 120.400 0.236 0.000 2.149 200 D HA -0.185 4.490 4.640 0.058 0.000 0.198 200 D C 1.832 178.281 176.300 0.248 0.000 0.990 200 D CA 0.789 54.910 54.000 0.203 0.000 0.839 200 D CB -0.043 40.864 40.800 0.177 0.000 0.948 200 D HN 0.102 nan 8.370 nan 0.000 0.460 201 F N 0.683 120.706 119.950 0.121 0.000 2.075 201 F HA -0.139 4.408 4.527 0.034 0.000 0.297 201 F C 1.989 177.789 175.800 0.000 0.000 1.113 201 F CA 1.322 59.331 58.000 0.015 0.000 1.218 201 F CB -0.944 37.884 39.000 -0.286 0.000 0.984 201 F HN -0.150 nan 8.300 nan 0.000 0.472 202 F N 0.917 120.754 119.950 -0.189 0.000 2.095 202 F HA -0.228 4.325 4.527 0.043 0.000 0.298 202 F C 2.821 178.517 175.800 -0.174 0.000 1.104 202 F CA 2.078 59.916 58.000 -0.270 0.000 1.232 202 F CB -1.165 37.799 39.000 -0.059 0.000 0.987 202 F HN 0.130 nan 8.300 nan 0.000 0.475 203 Q N 0.392 120.265 119.800 0.121 0.000 1.990 203 Q HA -0.192 4.183 4.340 0.058 0.000 0.200 203 Q C 1.841 177.837 176.000 -0.006 0.000 0.980 203 Q CA 1.788 57.628 55.803 0.062 0.000 0.832 203 Q CB -0.118 28.670 28.738 0.083 0.000 0.897 203 Q HN 0.315 nan 8.270 nan 0.000 0.427 204 N N -0.919 117.779 118.700 -0.003 0.000 2.376 204 N HA -0.068 4.707 4.740 0.058 0.000 0.177 204 N C 1.226 176.621 175.510 -0.191 0.000 1.024 204 N CA 0.925 53.929 53.050 -0.077 0.000 0.893 204 N CB -0.038 38.413 38.487 -0.060 0.000 0.980 204 N HN 0.339 nan 8.380 nan 0.000 0.439 205 Y N 0.464 120.632 120.300 -0.221 0.000 2.389 205 Y HA 0.263 4.836 4.550 0.039 0.000 0.292 205 Y C 1.985 177.738 175.900 -0.245 0.000 1.117 205 Y CA 0.516 58.475 58.100 -0.236 0.000 1.195 205 Y CB 0.185 38.447 38.460 -0.331 0.000 1.076 205 Y HN -0.103 nan 8.280 nan 0.000 0.548 206 L N -1.894 119.214 121.223 -0.192 0.000 2.638 206 L HA 0.355 4.730 4.340 0.058 0.000 0.232 206 L C 1.411 178.257 176.870 -0.040 0.000 1.099 206 L CA 0.566 55.342 54.840 -0.108 0.000 0.883 206 L CB -0.049 41.915 42.059 -0.159 0.000 1.136 206 L HN 0.310 nan 8.230 nan 0.000 0.492 207 G N 1.232 110.006 108.800 -0.044 0.000 2.198 207 G HA2 -0.297 3.698 3.960 0.058 0.000 0.260 207 G HA3 -0.297 3.698 3.960 0.058 0.000 0.260 207 G C 0.119 175.025 174.900 0.011 0.000 1.025 207 G CA 0.359 45.447 45.100 -0.019 0.000 0.769 207 G HN 0.256 nan 8.290 nan 0.000 0.507 208 M N -0.860 118.768 119.600 0.046 0.000 2.573 208 M HA 0.579 5.094 4.480 0.058 0.000 0.309 208 M C 0.951 177.296 176.300 0.076 0.000 1.202 208 M CA -0.636 54.711 55.300 0.079 0.000 0.975 208 M CB 1.308 34.010 32.600 0.171 0.000 1.600 208 M HN 0.147 nan 8.290 nan 0.000 0.479 209 R N 0.962 121.482 120.500 0.033 0.000 2.598 209 R HA 0.458 4.833 4.340 0.058 0.000 0.279 209 R C -0.871 175.389 176.300 -0.067 0.000 0.984 209 R CA -0.868 55.235 56.100 0.006 0.000 0.999 209 R CB 0.900 31.200 30.300 0.001 0.000 1.114 209 R HN 0.579 nan 8.270 nan 0.000 0.493 210 N N 1.885 120.535 118.700 -0.085 0.000 2.446 210 N HA 0.171 4.946 4.740 0.058 0.000 0.265 210 N C -0.990 174.359 175.510 -0.268 0.000 0.975 210 N CA -0.301 52.595 53.050 -0.256 0.000 0.928 210 N CB 1.858 40.216 38.487 -0.214 0.000 1.160 210 N HN 0.393 nan 8.380 nan 0.000 0.495 211 E N 1.777 121.726 120.200 -0.418 0.000 2.207 211 E HA 0.419 4.804 4.350 0.058 0.000 0.270 211 E C -0.992 175.307 176.600 -0.501 0.000 0.927 211 E CA -0.488 55.748 56.400 -0.274 0.000 0.799 211 E CB 1.854 31.466 29.700 -0.147 0.000 1.172 211 E HN 0.398 nan 8.360 nan 0.000 0.404 212 Y N -0.522 119.764 120.300 -0.023 0.000 2.442 212 Y HA 0.519 5.098 4.550 0.048 0.000 0.344 212 Y C -0.411 175.488 175.900 -0.002 0.000 0.976 212 Y CA -0.983 57.108 58.100 -0.015 0.000 1.040 212 Y CB 2.223 40.681 38.460 -0.003 0.000 1.228 212 Y HN 0.180 nan 8.280 nan 0.000 0.451 213 V N 3.591 123.594 119.914 0.148 0.000 2.655 213 V HA 0.268 4.423 4.120 0.058 0.000 0.301 213 V C -1.042 175.116 176.094 0.107 0.000 1.082 213 V CA -0.616 61.753 62.300 0.115 0.000 0.899 213 V CB 1.587 33.469 31.823 0.098 0.000 1.014 213 V HN 0.936 nan 8.190 nan 0.000 0.429 214 D N 5.273 125.733 120.400 0.099 0.000 2.399 214 D HA 0.145 4.820 4.640 0.058 0.000 0.241 214 D C 1.155 177.518 176.300 0.105 0.000 1.133 214 D CA -0.285 53.763 54.000 0.080 0.000 0.890 214 D CB 1.526 42.373 40.800 0.079 0.000 1.201 214 D HN 0.660 nan 8.370 nan 0.000 0.432 215 M N 1.827 121.457 119.600 0.049 0.000 2.446 215 M HA -0.163 4.352 4.480 0.058 0.000 0.263 215 M C 2.097 178.545 176.300 0.246 0.000 1.066 215 M CA 0.694 56.017 55.300 0.038 0.000 1.087 215 M CB -0.160 32.363 32.600 -0.129 0.000 1.406 215 M HN 0.375 nan 8.290 nan 0.000 0.459 216 S N -0.080 115.759 115.700 0.233 0.000 2.469 216 S HA -0.175 4.330 4.470 0.058 0.000 0.238 216 S C 1.558 176.296 174.600 0.230 0.000 0.998 216 S CA 1.411 59.760 58.200 0.248 0.000 0.957 216 S CB -0.327 62.977 63.200 0.173 0.000 0.764 216 S HN 0.466 nan 8.310 nan 0.000 0.514 217 E N 1.237 121.572 120.200 0.225 0.000 2.110 217 E HA -0.082 4.303 4.350 0.058 0.000 0.193 217 E C 1.293 177.983 176.600 0.150 0.000 0.988 217 E CA 1.188 57.684 56.400 0.160 0.000 0.804 217 E CB -0.598 29.186 29.700 0.140 0.000 0.745 217 E HN 0.575 nan 8.360 nan 0.000 0.458 218 F N -0.417 119.539 119.950 0.010 0.000 2.186 218 F HA -0.104 4.458 4.527 0.058 0.000 0.299 218 F C 2.247 178.087 175.800 0.068 0.000 1.090 218 F CA 0.847 58.833 58.000 -0.023 0.000 1.307 218 F CB -0.553 38.310 39.000 -0.228 0.000 1.019 218 F HN -0.038 nan 8.300 nan 0.000 0.489 219 V N 0.062 120.162 119.914 0.309 0.000 2.295 219 V HA -0.292 3.863 4.120 0.058 0.000 0.246 219 V C 2.550 178.720 176.094 0.127 0.000 1.049 219 V CA 2.105 64.511 62.300 0.177 0.000 1.024 219 V CB -0.696 31.243 31.823 0.194 0.000 0.648 219 V HN 0.230 nan 8.190 nan 0.000 0.447 220 R N 0.121 120.684 120.500 0.105 0.000 2.073 220 R HA -0.151 4.224 4.340 0.058 0.000 0.234 220 R C 2.573 178.873 176.300 0.001 0.000 1.134 220 R CA 1.655 57.787 56.100 0.054 0.000 0.952 220 R CB -0.199 30.126 30.300 0.041 0.000 0.850 220 R HN 0.417 nan 8.270 nan 0.000 0.433 221 R N 0.023 120.499 120.500 -0.040 0.000 2.115 221 R HA -0.077 4.298 4.340 0.058 0.000 0.230 221 R C 2.324 178.641 176.300 0.028 0.000 1.111 221 R CA 1.394 57.440 56.100 -0.091 0.000 0.976 221 R CB -0.265 29.929 30.300 -0.177 0.000 0.870 221 R HN 0.347 nan 8.270 nan 0.000 0.445 222 I N 0.781 121.386 120.570 0.059 0.000 2.233 222 I HA -0.209 3.996 4.170 0.058 0.000 0.243 222 I C 2.263 178.446 176.117 0.109 0.000 1.093 222 I CA 1.103 62.469 61.300 0.110 0.000 1.380 222 I CB -0.198 37.853 38.000 0.086 0.000 1.067 222 I HN 0.060 nan 8.210 nan 0.000 0.413 223 E N 0.819 121.068 120.200 0.081 0.000 2.077 223 E HA -0.132 4.253 4.350 0.058 0.000 0.193 223 E C 2.094 178.714 176.600 0.033 0.000 0.989 223 E CA 1.236 57.677 56.400 0.069 0.000 0.800 223 E CB -0.160 29.589 29.700 0.082 0.000 0.746 223 E HN 0.497 nan 8.360 nan 0.000 0.452 224 L N -0.348 120.875 121.223 0.000 0.000 2.592 224 L HA 0.204 4.579 4.340 0.058 0.000 0.227 224 L C 0.968 177.764 176.870 -0.123 0.000 1.127 224 L CA 0.217 55.039 54.840 -0.031 0.000 0.884 224 L CB -0.081 41.970 42.059 -0.014 0.000 1.065 224 L HN 0.142 nan 8.230 nan 0.000 0.457 225 G N 1.644 110.342 108.800 -0.170 0.000 2.295 225 G HA2 -0.289 3.706 3.960 0.058 0.000 0.287 225 G HA3 -0.289 3.706 3.960 0.058 0.000 0.287 225 G C 0.175 174.649 174.900 -0.710 0.000 1.055 225 G CA -0.110 44.684 45.100 -0.510 0.000 0.922 225 G HN 0.394 nan 8.290 nan 0.000 0.503 226 I N 1.171 121.447 120.570 -0.490 0.000 2.213 226 I HA 0.441 4.646 4.170 0.058 0.000 0.295 226 I C 0.487 176.440 176.117 -0.274 0.000 1.172 226 I CA -0.523 60.442 61.300 -0.559 0.000 1.443 226 I CB -0.607 36.976 38.000 -0.696 0.000 1.491 226 I HN 0.388 nan 8.210 nan 0.000 0.652 227 Y N 1.268 121.440 120.300 -0.214 0.000 2.774 227 Y HA 0.305 4.890 4.550 0.058 0.000 0.346 227 Y C -0.919 174.931 175.900 -0.084 0.000 1.222 227 Y CA -1.818 56.188 58.100 -0.156 0.000 1.088 227 Y CB 0.333 38.688 38.460 -0.174 0.000 1.354 227 Y HN 0.033 nan 8.280 nan 0.000 0.455 228 D N 2.082 122.584 120.400 0.170 0.000 2.348 228 D HA 0.125 4.800 4.640 0.058 0.000 0.259 228 D C 0.487 176.922 176.300 0.225 0.000 1.296 228 D CA 0.329 54.401 54.000 0.120 0.000 0.931 228 D CB 0.926 41.792 40.800 0.110 0.000 1.067 228 D HN 0.706 nan 8.370 nan 0.000 0.503 229 K N 2.425 122.884 120.400 0.098 0.000 2.097 229 K HA -0.145 4.210 4.320 0.058 0.000 0.206 229 K C 1.561 178.286 176.600 0.207 0.000 1.049 229 K CA 0.950 57.352 56.287 0.191 0.000 0.933 229 K CB 0.317 32.833 32.500 0.026 0.000 0.717 229 K HN 0.492 nan 8.250 nan 0.000 0.442 230 E N 0.684 120.951 120.200 0.111 0.000 2.072 230 E HA -0.205 4.180 4.350 0.058 0.000 0.191 230 E C 2.038 178.673 176.600 0.059 0.000 0.985 230 E CA 0.971 57.414 56.400 0.072 0.000 0.801 230 E CB 0.117 29.845 29.700 0.047 0.000 0.750 230 E HN 0.307 nan 8.360 nan 0.000 0.452 231 E N 0.138 120.388 120.200 0.083 0.000 2.072 231 E HA -0.230 4.155 4.350 0.058 0.000 0.191 231 E C 1.946 178.511 176.600 -0.060 0.000 0.985 231 E CA 0.814 57.243 56.400 0.049 0.000 0.801 231 E CB -0.167 29.602 29.700 0.116 0.000 0.750 231 E HN 0.360 nan 8.360 nan 0.000 0.452 232 Y N 1.619 121.874 120.300 -0.076 0.000 2.114 232 Y HA -0.261 4.324 4.550 0.058 0.000 0.282 232 Y C 2.132 177.916 175.900 -0.194 0.000 1.165 232 Y CA 2.068 60.069 58.100 -0.166 0.000 1.148 232 Y CB 0.029 38.490 38.460 0.001 0.000 0.972 232 Y HN 0.039 nan 8.280 nan 0.000 0.504 233 E N 0.605 120.636 120.200 -0.283 0.000 2.077 233 E HA -0.197 4.188 4.350 0.058 0.000 0.193 233 E C 2.252 178.663 176.600 -0.315 0.000 0.989 233 E CA 1.424 57.614 56.400 -0.350 0.000 0.800 233 E CB -0.335 29.304 29.700 -0.102 0.000 0.746 233 E HN 0.602 nan 8.360 nan 0.000 0.452 234 R N 0.412 120.781 120.500 -0.219 0.000 2.092 234 R HA -0.023 4.352 4.340 0.058 0.000 0.231 234 R C 2.352 178.509 176.300 -0.239 0.000 1.119 234 R CA 1.129 57.141 56.100 -0.147 0.000 0.970 234 R CB -0.307 29.966 30.300 -0.046 0.000 0.864 234 R HN 0.103 nan 8.270 nan 0.000 0.440 235 A N 1.313 123.781 122.820 -0.587 0.000 1.877 235 A HA -0.155 4.200 4.320 0.058 0.000 0.216 235 A C 2.084 179.334 177.584 -0.557 0.000 1.186 235 A CA 1.011 52.436 52.037 -1.021 0.000 0.620 235 A CB -0.470 17.333 19.000 -1.995 0.000 0.822 235 A HN 0.206 nan 8.150 nan 0.000 0.443 236 L N 0.013 120.866 121.223 -0.617 0.000 2.046 236 L HA -0.139 4.236 4.340 0.058 0.000 0.208 236 L C 2.317 178.974 176.870 -0.355 0.000 1.077 236 L CA 2.592 57.119 54.840 -0.521 0.000 0.747 236 L CB -0.532 41.134 42.059 -0.656 0.000 0.896 236 L HN 0.488 nan 8.230 nan 0.000 0.432 237 K N -1.751 118.492 120.400 -0.262 0.000 2.057 237 K HA -0.271 4.084 4.320 0.058 0.000 0.207 237 K C 2.149 178.693 176.600 -0.092 0.000 1.049 237 K CA 1.799 57.987 56.287 -0.165 0.000 0.931 237 K CB -0.571 31.866 32.500 -0.104 0.000 0.714 237 K HN 0.450 nan 8.250 nan 0.000 0.440 238 W N 0.953 122.147 121.300 -0.176 0.000 2.358 238 W HA -0.224 4.471 4.660 0.058 0.000 0.303 238 W C 1.574 178.022 176.519 -0.119 0.000 1.208 238 W CA 1.421 58.728 57.345 -0.062 0.000 1.274 238 W CB -0.285 29.242 29.460 0.112 0.000 1.138 238 W HN -0.152 nan 8.180 nan 0.000 0.515 239 V N 1.474 121.366 119.914 -0.036 0.000 2.295 239 V HA -0.330 3.825 4.120 0.058 0.000 0.246 239 V C 2.532 178.225 176.094 -0.668 0.000 1.049 239 V CA 2.166 64.221 62.300 -0.407 0.000 1.024 239 V CB -0.914 30.555 31.823 -0.590 0.000 0.648 239 V HN 0.043 nan 8.190 nan 0.000 0.447 240 K N 0.212 120.267 120.400 -0.575 0.000 2.147 240 K HA -0.170 4.185 4.320 0.058 0.000 0.205 240 K C 1.947 178.313 176.600 -0.391 0.000 1.049 240 K CA 1.418 57.395 56.287 -0.516 0.000 0.936 240 K CB -0.302 31.966 32.500 -0.386 0.000 0.722 240 K HN 0.641 nan 8.250 nan 0.000 0.446 241 E N 0.009 119.989 120.200 -0.366 0.000 2.190 241 E HA 0.016 4.401 4.350 0.058 0.000 0.191 241 E C 1.334 177.714 176.600 -0.366 0.000 0.978 241 E CA 0.411 56.625 56.400 -0.309 0.000 0.839 241 E CB 0.147 29.698 29.700 -0.249 0.000 0.787 241 E HN 0.286 nan 8.360 nan 0.000 0.473 242 N N -0.269 118.097 118.700 -0.556 0.000 2.273 242 N HA 0.064 4.839 4.740 0.058 0.000 0.192 242 N C -0.299 174.990 175.510 -0.368 0.000 1.132 242 N CA 0.179 52.901 53.050 -0.547 0.000 0.887 242 N CB 0.878 38.777 38.487 -0.980 0.000 1.048 242 N HN 0.016 nan 8.380 nan 0.000 0.490 243 C N 3.410 122.443 119.300 -0.444 0.000 2.200 243 C HA 0.328 4.823 4.460 0.058 0.000 0.328 243 C C 0.512 175.427 174.990 -0.124 0.000 1.148 243 C CA -1.217 57.610 59.018 -0.318 0.000 1.624 243 C CB -0.749 26.424 27.740 -0.945 0.000 2.167 243 C HN 0.088 nan 8.230 nan 0.000 0.484 244 K N 2.161 122.663 120.400 0.170 0.000 2.368 244 K HA 0.344 4.699 4.320 0.058 0.000 0.282 244 K C -0.365 176.411 176.600 0.295 0.000 1.035 244 K CA -0.239 56.140 56.287 0.155 0.000 0.973 244 K CB 0.734 33.318 32.500 0.140 0.000 0.957 244 K HN 0.411 nan 8.250 nan 0.000 0.474 245 V N 3.142 123.175 119.914 0.198 0.000 2.432 245 V HA 0.176 4.331 4.120 0.058 0.000 0.271 245 V C 0.942 177.168 176.094 0.219 0.000 1.046 245 V CA -0.396 62.067 62.300 0.271 0.000 0.945 245 V CB 1.055 33.019 31.823 0.235 0.000 0.992 245 V HN 0.947 nan 8.190 nan 0.000 0.471 246 G N 5.776 114.720 108.800 0.239 0.000 2.543 246 G HA2 0.553 4.548 3.960 0.058 0.000 0.290 246 G HA3 0.553 4.548 3.960 0.058 0.000 0.290 246 G C -2.737 172.256 174.900 0.154 0.000 1.310 246 G CA -1.447 43.755 45.100 0.170 0.000 1.025 246 G HN 0.574 nan 8.290 nan 0.000 0.502 247 P HA 0.084 nan 4.420 nan 0.000 0.267 247 P C -0.680 176.678 177.300 0.097 0.000 1.200 247 P CA -0.047 63.109 63.100 0.094 0.000 0.772 247 P CB 0.652 32.394 31.700 0.069 0.000 0.855 248 D N 2.013 122.464 120.400 0.086 0.000 2.313 248 D HA 0.069 4.744 4.640 0.058 0.000 0.239 248 D C 0.397 176.725 176.300 0.047 0.000 1.142 248 D CA -0.068 53.977 54.000 0.075 0.000 0.847 248 D CB 0.149 40.994 40.800 0.075 0.000 1.082 248 D HN 0.093 nan 8.370 nan 0.000 0.480 249 N N 2.520 121.239 118.700 0.032 0.000 2.412 249 N HA -0.009 4.766 4.740 0.058 0.000 0.184 249 N C -0.155 175.341 175.510 -0.022 0.000 1.101 249 N CA 0.046 53.095 53.050 -0.001 0.000 0.881 249 N CB 0.062 38.536 38.487 -0.022 0.000 0.969 249 N HN 0.402 nan 8.380 nan 0.000 0.459 250 N N 1.497 120.199 118.700 0.003 0.000 2.483 250 N HA 0.024 4.799 4.740 0.058 0.000 0.264 250 N C -0.092 175.438 175.510 0.033 0.000 1.197 250 N CA 0.314 53.369 53.050 0.008 0.000 0.927 250 N CB 0.782 39.315 38.487 0.076 0.000 1.065 250 N HN 0.072 nan 8.380 nan 0.000 0.461 251 R N 2.129 122.640 120.500 0.019 0.000 2.216 251 R HA 0.040 4.415 4.340 0.058 0.000 0.332 251 R C 0.807 177.192 176.300 0.143 0.000 1.056 251 R CA -0.485 55.650 56.100 0.057 0.000 0.901 251 R CB 0.656 30.965 30.300 0.014 0.000 1.039 251 R HN 0.563 nan 8.270 nan 0.000 0.456 252 D N 2.975 123.431 120.400 0.093 0.000 4.408 252 D HA -0.333 4.342 4.640 0.058 0.000 0.497 252 D C 1.599 177.954 176.300 0.091 0.000 1.446 252 D CA 2.583 56.630 54.000 0.078 0.000 1.381 252 D CB -0.595 40.238 40.800 0.054 0.000 0.329 252 D HN 0.849 nan 8.370 nan 0.000 0.833 253 G N -0.776 108.097 108.800 0.122 0.000 2.479 253 G HA2 -0.170 3.825 3.960 0.058 0.000 0.220 253 G HA3 -0.170 3.825 3.960 0.058 0.000 0.220 253 G C 1.212 176.063 174.900 -0.082 0.000 1.115 253 G CA 0.674 45.791 45.100 0.029 0.000 0.757 253 G HN 0.307 nan 8.290 nan 0.000 0.560 254 F N 0.064 120.001 119.950 -0.022 0.000 2.682 254 F HA 0.390 4.952 4.527 0.058 0.000 0.308 254 F C 1.196 176.983 175.800 -0.021 0.000 1.093 254 F CA -0.626 57.359 58.000 -0.025 0.000 1.244 254 F CB 0.533 39.514 39.000 -0.032 0.000 1.052 254 F HN -0.164 nan 8.300 nan 0.000 0.573 255 K N 1.669 122.150 120.400 0.136 0.000 2.368 255 K HA 0.260 4.615 4.320 0.058 0.000 0.282 255 K C 0.368 176.987 176.600 0.031 0.000 1.035 255 K CA -0.181 56.151 56.287 0.075 0.000 0.973 255 K CB 0.836 33.373 32.500 0.061 0.000 0.957 255 K HN 0.072 nan 8.250 nan 0.000 0.474 256 R N 0.862 121.371 120.500 0.016 0.000 2.500 256 R HA 0.098 4.473 4.340 0.058 0.000 0.275 256 R C 0.540 176.841 176.300 0.002 0.000 1.051 256 R CA -0.379 55.715 56.100 -0.011 0.000 1.088 256 R CB 0.883 31.158 30.300 -0.041 0.000 1.063 256 R HN 0.690 nan 8.270 nan 0.000 0.511 257 T N -2.250 112.302 114.554 -0.003 0.000 2.766 257 T HA -0.026 4.359 4.350 0.058 0.000 0.295 257 T C 1.194 175.911 174.700 0.028 0.000 1.024 257 T CA -0.542 61.564 62.100 0.011 0.000 1.018 257 T CB 1.017 69.887 68.868 0.003 0.000 1.002 257 T HN 0.757 nan 8.240 nan 0.000 0.532 258 E N -0.009 120.214 120.200 0.038 0.000 2.077 258 E HA -0.232 4.153 4.350 0.058 0.000 0.193 258 E C 1.992 178.629 176.600 0.060 0.000 0.989 258 E CA 1.438 57.873 56.400 0.057 0.000 0.800 258 E CB -0.114 29.616 29.700 0.049 0.000 0.746 258 E HN 0.877 nan 8.360 nan 0.000 0.452 259 E N 0.130 120.354 120.200 0.040 0.000 2.077 259 E HA -0.251 4.135 4.350 0.058 0.000 0.193 259 E C 2.191 178.815 176.600 0.039 0.000 0.989 259 E CA 1.275 57.698 56.400 0.039 0.000 0.800 259 E CB 0.026 29.739 29.700 0.023 0.000 0.746 259 E HN 0.373 nan 8.360 nan 0.000 0.452 260 Q N 0.290 120.100 119.800 0.017 0.000 2.050 260 Q HA -0.168 4.207 4.340 0.058 0.000 0.202 260 Q C 2.210 178.218 176.000 0.014 0.000 0.980 260 Q CA 1.546 57.345 55.803 -0.006 0.000 0.840 260 Q CB -0.045 28.670 28.738 -0.040 0.000 0.898 260 Q HN 0.179 nan 8.270 nan 0.000 0.424 261 K N 0.394 120.821 120.400 0.045 0.000 2.152 261 K HA -0.217 4.138 4.320 0.058 0.000 0.206 261 K C 2.002 178.745 176.600 0.238 0.000 1.048 261 K CA 1.363 57.718 56.287 0.113 0.000 0.933 261 K CB -0.003 32.603 32.500 0.178 0.000 0.721 261 K HN 0.080 nan 8.250 nan 0.000 0.447 262 E N 1.666 121.985 120.200 0.199 0.000 2.072 262 E HA -0.166 4.219 4.350 0.058 0.000 0.190 262 E C 1.791 178.515 176.600 0.208 0.000 0.982 262 E CA 1.475 58.013 56.400 0.230 0.000 0.803 262 E CB 0.050 29.832 29.700 0.137 0.000 0.755 262 E HN 0.124 nan 8.360 nan 0.000 0.453 263 K N -0.052 120.428 120.400 0.132 0.000 2.097 263 K HA -0.148 4.207 4.320 0.058 0.000 0.205 263 K C 1.291 177.963 176.600 0.119 0.000 1.050 263 K CA 1.559 57.913 56.287 0.110 0.000 0.938 263 K CB -0.078 32.456 32.500 0.058 0.000 0.718 263 K HN 0.089 nan 8.250 nan 0.000 0.442 264 D N -0.108 120.342 120.400 0.084 0.000 2.149 264 D HA -0.183 4.492 4.640 0.058 0.000 0.198 264 D C 1.468 177.838 176.300 0.116 0.000 0.990 264 D CA 1.113 55.126 54.000 0.022 0.000 0.839 264 D CB -0.260 40.430 40.800 -0.183 0.000 0.948 264 D HN 0.377 nan 8.370 nan 0.000 0.460 265 W N 1.363 122.780 121.300 0.194 0.000 2.379 265 W HA -0.065 4.630 4.660 0.059 0.000 0.307 265 W C 2.526 179.021 176.519 -0.041 0.000 1.200 265 W CA 0.536 57.876 57.345 -0.008 0.000 1.297 265 W CB -0.032 29.330 29.460 -0.164 0.000 1.140 265 W HN 0.005 nan 8.180 nan 0.000 0.507 266 E N 0.276 120.648 120.200 0.287 0.000 2.058 266 E HA -0.248 4.137 4.350 0.058 0.000 0.194 266 E C 1.925 178.649 176.600 0.206 0.000 0.997 266 E CA 1.662 58.223 56.400 0.267 0.000 0.801 266 E CB -0.491 29.361 29.700 0.252 0.000 0.746 266 E HN 0.351 nan 8.360 nan 0.000 0.450 267 I N 0.866 121.530 120.570 0.156 0.000 2.315 267 I HA -0.215 3.990 4.170 0.058 0.000 0.248 267 I C 2.361 178.570 176.117 0.153 0.000 1.117 267 I CA 0.617 61.995 61.300 0.130 0.000 1.404 267 I CB -0.139 37.963 38.000 0.170 0.000 1.071 267 I HN -0.002 nan 8.210 nan 0.000 0.419 268 S N 0.444 116.249 115.700 0.175 0.000 2.368 268 S HA -0.136 4.369 4.470 0.058 0.000 0.225 268 S C 2.098 176.872 174.600 0.291 0.000 1.030 268 S CA 1.176 59.506 58.200 0.217 0.000 0.999 268 S CB -0.215 63.086 63.200 0.168 0.000 0.844 268 S HN 0.222 nan 8.310 nan 0.000 0.459 269 V N 1.840 121.887 119.914 0.222 0.000 2.358 269 V HA -0.151 4.004 4.120 0.058 0.000 0.246 269 V C 2.204 178.337 176.094 0.065 0.000 1.047 269 V CA 1.543 63.953 62.300 0.185 0.000 1.035 269 V CB -0.506 31.322 31.823 0.007 0.000 0.658 269 V HN 0.426 nan 8.190 nan 0.000 0.452 270 K N -0.461 119.919 120.400 -0.034 0.000 2.097 270 K HA -0.150 4.205 4.320 0.058 0.000 0.206 270 K C 2.156 178.638 176.600 -0.197 0.000 1.049 270 K CA 1.581 57.673 56.287 -0.325 0.000 0.933 270 K CB -0.281 31.901 32.500 -0.529 0.000 0.717 270 K HN 0.387 nan 8.250 nan 0.000 0.442 271 M N 0.344 119.931 119.600 -0.021 0.000 2.159 271 M HA -0.168 4.347 4.480 0.058 0.000 0.263 271 M C 2.411 178.686 176.300 -0.041 0.000 1.063 271 M CA 1.595 56.926 55.300 0.052 0.000 1.110 271 M CB -0.332 32.288 32.600 0.034 0.000 1.374 271 M HN 0.227 nan 8.290 nan 0.000 0.411 272 A N 0.569 123.379 122.820 -0.017 0.000 1.877 272 A HA -0.129 4.226 4.320 0.058 0.000 0.216 272 A C 2.095 179.616 177.584 -0.105 0.000 1.186 272 A CA 1.414 53.412 52.037 -0.064 0.000 0.620 272 A CB -0.942 18.165 19.000 0.178 0.000 0.822 272 A HN 0.451 nan 8.150 nan 0.000 0.443 273 L N -0.680 120.514 121.223 -0.047 0.000 2.017 273 L HA -0.187 4.188 4.340 0.058 0.000 0.208 273 L C 2.529 179.283 176.870 -0.193 0.000 1.073 273 L CA 1.383 56.178 54.840 -0.074 0.000 0.745 273 L CB -0.608 41.412 42.059 -0.065 0.000 0.894 273 L HN 0.368 nan 8.230 nan 0.000 0.432 274 I N -0.011 120.384 120.570 -0.292 0.000 2.179 274 I HA -0.285 3.920 4.170 0.058 0.000 0.242 274 I C 2.847 178.696 176.117 -0.447 0.000 1.088 274 I CA 1.197 62.220 61.300 -0.462 0.000 1.357 274 I CB -0.478 37.016 38.000 -0.843 0.000 1.051 274 I HN 0.202 nan 8.210 nan 0.000 0.409 275 A N 0.705 123.326 122.820 -0.332 0.000 1.883 275 A HA -0.258 4.097 4.320 0.058 0.000 0.217 275 A C 2.475 179.898 177.584 -0.268 0.000 1.186 275 A CA 1.828 53.764 52.037 -0.169 0.000 0.624 275 A CB -0.681 18.129 19.000 -0.317 0.000 0.822 275 A HN 0.342 nan 8.150 nan 0.000 0.444 276 R N -0.498 119.763 120.500 -0.399 0.000 2.081 276 R HA -0.166 4.209 4.340 0.058 0.000 0.235 276 R C 1.389 177.480 176.300 -0.349 0.000 1.131 276 R CA 1.818 57.594 56.100 -0.540 0.000 0.960 276 R CB -0.398 29.511 30.300 -0.653 0.000 0.856 276 R HN 0.449 nan 8.270 nan 0.000 0.436 277 D N 0.685 120.934 120.400 -0.252 0.000 2.144 277 D HA -0.160 4.515 4.640 0.058 0.000 0.199 277 D C 1.963 178.178 176.300 -0.141 0.000 0.984 277 D CA 0.957 54.854 54.000 -0.172 0.000 0.834 277 D CB -0.118 40.593 40.800 -0.150 0.000 0.955 277 D HN 0.282 nan 8.370 nan 0.000 0.465 278 L N -0.187 120.945 121.223 -0.151 0.000 2.093 278 L HA -0.099 4.276 4.340 0.058 0.000 0.208 278 L C 2.525 179.363 176.870 -0.052 0.000 1.085 278 L CA 0.766 55.552 54.840 -0.091 0.000 0.755 278 L CB -0.208 41.813 42.059 -0.063 0.000 0.904 278 L HN 0.030 nan 8.230 nan 0.000 0.435 279 M N -0.835 118.728 119.600 -0.063 0.000 2.099 279 M HA -0.117 4.398 4.480 0.058 0.000 0.262 279 M C 1.705 178.029 176.300 0.040 0.000 1.067 279 M CA 1.617 56.917 55.300 0.000 0.000 1.124 279 M CB -0.075 32.531 32.600 0.010 0.000 1.353 279 M HN 0.263 nan 8.290 nan 0.000 0.410 280 V N -3.572 116.321 119.914 -0.034 0.000 3.346 280 V HA 0.587 4.742 4.120 0.058 0.000 0.309 280 V C 0.564 176.626 176.094 -0.053 0.000 1.457 280 V CA -0.036 62.239 62.300 -0.042 0.000 1.069 280 V CB -0.731 31.046 31.823 -0.078 0.000 0.944 280 V HN 0.589 nan 8.190 nan 0.000 0.449 281 G N 1.134 109.901 108.800 -0.054 0.000 2.828 281 G HA2 -0.100 3.895 3.960 0.058 0.000 0.463 281 G HA3 -0.100 3.895 3.960 0.058 0.000 0.463 281 G C -0.647 174.224 174.900 -0.049 0.000 1.394 281 G CA 0.126 45.200 45.100 -0.044 0.000 0.862 281 G HN 1.080 nan 8.290 nan 0.000 0.540 282 N N -0.645 118.037 118.700 -0.031 0.000 2.697 282 N HA 0.257 5.032 4.740 0.058 0.000 0.271 282 N C 0.708 176.215 175.510 -0.005 0.000 1.149 282 N CA -0.324 52.713 53.050 -0.022 0.000 0.939 282 N CB 1.720 40.191 38.487 -0.027 0.000 1.534 282 N HN 0.654 nan 8.380 nan 0.000 0.556 283 K N 2.568 122.966 120.400 -0.002 0.000 2.152 283 K HA -0.095 4.260 4.320 0.058 0.000 0.206 283 K C 1.505 178.112 176.600 0.011 0.000 1.048 283 K CA 1.681 57.971 56.287 0.005 0.000 0.933 283 K CB 0.165 32.666 32.500 0.003 0.000 0.721 283 K HN 0.418 nan 8.250 nan 0.000 0.447 284 K N 0.544 120.951 120.400 0.012 0.000 2.152 284 K HA -0.051 4.304 4.320 0.058 0.000 0.206 284 K C 1.711 178.327 176.600 0.027 0.000 1.048 284 K CA 1.435 57.733 56.287 0.018 0.000 0.933 284 K CB -0.294 32.218 32.500 0.020 0.000 0.721 284 K HN 0.258 nan 8.250 nan 0.000 0.447 285 L N 0.299 121.540 121.223 0.030 0.000 2.131 285 L HA -0.135 4.240 4.340 0.058 0.000 0.210 285 L C 2.539 179.467 176.870 0.097 0.000 1.092 285 L CA 1.658 56.538 54.840 0.067 0.000 0.759 285 L CB -0.470 41.614 42.059 0.040 0.000 0.903 285 L HN 0.416 nan 8.230 nan 0.000 0.435 286 E N 0.769 121.000 120.200 0.052 0.000 2.072 286 E HA -0.236 4.149 4.350 0.058 0.000 0.191 286 E C 1.898 178.507 176.600 0.016 0.000 0.985 286 E CA 1.284 57.704 56.400 0.033 0.000 0.801 286 E CB 0.081 29.792 29.700 0.017 0.000 0.750 286 E HN 0.508 nan 8.360 nan 0.000 0.452 287 E N -0.029 120.181 120.200 0.016 0.000 2.204 287 E HA -0.173 4.212 4.350 0.058 0.000 0.195 287 E C 1.893 178.495 176.600 0.003 0.000 0.990 287 E CA 1.079 57.482 56.400 0.005 0.000 0.821 287 E CB -0.110 29.595 29.700 0.007 0.000 0.750 287 E HN 0.426 nan 8.360 nan 0.000 0.477 288 M N -0.603 119.015 119.600 0.031 0.000 2.618 288 M HA 0.104 4.619 4.480 0.058 0.000 0.240 288 M C 0.996 177.274 176.300 -0.038 0.000 1.123 288 M CA 0.685 56.012 55.300 0.046 0.000 1.060 288 M CB 0.727 33.410 32.600 0.139 0.000 1.535 288 M HN 0.287 nan 8.290 nan 0.000 0.507 289 G N 0.124 108.869 108.800 -0.093 0.000 2.134 289 G HA2 -0.262 3.733 3.960 0.058 0.000 0.209 289 G HA3 -0.262 3.733 3.960 0.058 0.000 0.209 289 G C -0.374 174.256 174.900 -0.450 0.000 0.993 289 G CA -0.572 44.370 45.100 -0.264 0.000 0.669 289 G HN 0.537 nan 8.290 nan 0.000 0.519 290 Y N 0.637 120.917 120.300 -0.033 0.000 2.638 290 Y HA 0.468 5.053 4.550 0.058 0.000 0.367 290 Y C 1.872 177.757 175.900 -0.026 0.000 1.001 290 Y CA -0.053 58.028 58.100 -0.032 0.000 1.133 290 Y CB 0.862 39.296 38.460 -0.043 0.000 1.199 290 Y HN 0.144 nan 8.280 nan 0.000 0.642 291 G N 0.143 108.974 108.800 0.052 0.000 2.442 291 G HA2 -0.283 3.712 3.960 0.058 0.000 0.219 291 G HA3 -0.283 3.712 3.960 0.058 0.000 0.219 291 G C 1.482 176.408 174.900 0.044 0.000 1.141 291 G CA 1.079 46.200 45.100 0.036 0.000 0.763 291 G HN 0.572 nan 8.290 nan 0.000 0.554 292 E N 0.329 120.562 120.200 0.054 0.000 2.047 292 E HA -0.130 4.255 4.350 0.058 0.000 0.191 292 E C 2.341 178.967 176.600 0.043 0.000 0.987 292 E CA 1.207 57.634 56.400 0.045 0.000 0.799 292 E CB -0.039 29.689 29.700 0.048 0.000 0.752 292 E HN 0.409 nan 8.360 nan 0.000 0.449 293 E N 0.444 120.682 120.200 0.063 0.000 2.153 293 E HA -0.135 4.250 4.350 0.058 0.000 0.194 293 E C 1.766 178.371 176.600 0.008 0.000 0.988 293 E CA 1.092 57.506 56.400 0.023 0.000 0.811 293 E CB -0.226 29.476 29.700 0.002 0.000 0.746 293 E HN 0.392 nan 8.360 nan 0.000 0.466 294 A N 0.473 123.312 122.820 0.031 0.000 2.070 294 A HA -0.129 4.226 4.320 0.058 0.000 0.220 294 A C 2.042 179.628 177.584 0.004 0.000 1.159 294 A CA 0.889 52.936 52.037 0.016 0.000 0.656 294 A CB -0.526 18.491 19.000 0.028 0.000 0.800 294 A HN 0.204 nan 8.150 nan 0.000 0.453 295 L N -1.226 120.003 121.223 0.010 0.000 2.056 295 L HA 0.128 4.503 4.340 0.058 0.000 0.207 295 L C 1.562 178.435 176.870 0.005 0.000 1.078 295 L CA 0.682 55.528 54.840 0.010 0.000 0.749 295 L CB -1.150 40.919 42.059 0.016 0.000 0.901 295 L HN 0.643 nan 8.230 nan 0.000 0.433 296 G N -0.198 108.601 108.800 -0.002 0.000 2.796 296 G HA2 -0.215 3.780 3.960 0.058 0.000 0.571 296 G HA3 -0.215 3.780 3.960 0.058 0.000 0.571 296 G C -0.063 174.843 174.900 0.011 0.000 1.370 296 G CA -0.496 44.600 45.100 -0.006 0.000 0.856 296 G HN 0.157 nan 8.290 nan 0.000 0.538 297 R N 0.540 121.048 120.500 0.014 0.000 2.546 297 R HA 0.175 4.550 4.340 0.058 0.000 0.320 297 R C 1.005 177.331 176.300 0.044 0.000 1.021 297 R CA -0.061 56.048 56.100 0.014 0.000 1.088 297 R CB -0.740 29.549 30.300 -0.018 0.000 1.278 297 R HN 0.946 nan 8.270 nan 0.000 0.557 298 N N 1.315 120.076 118.700 0.102 0.000 2.714 298 N HA -0.223 4.552 4.740 0.058 0.000 0.252 298 N C -1.125 174.493 175.510 0.179 0.000 1.014 298 N CA 0.831 54.008 53.050 0.212 0.000 0.735 298 N CB -0.518 38.059 38.487 0.151 0.000 0.924 298 N HN 0.430 nan 8.380 nan 0.000 0.540 299 A N 0.539 123.469 122.820 0.185 0.000 2.260 299 A HA 0.520 4.875 4.320 0.058 0.000 0.308 299 A C 1.260 178.901 177.584 0.094 0.000 1.254 299 A CA -0.598 51.471 52.037 0.052 0.000 0.874 299 A CB 0.515 19.494 19.000 -0.034 0.000 1.153 299 A HN 0.527 nan 8.150 nan 0.000 0.527 300 I N 2.731 123.181 120.570 -0.201 0.000 3.578 300 I HA 0.196 4.401 4.170 0.058 0.000 0.295 300 I C -0.122 175.979 176.117 -0.025 0.000 1.280 300 I CA 0.584 61.715 61.300 -0.283 0.000 1.347 300 I CB 0.246 37.939 38.000 -0.511 0.000 1.051 300 I HN 0.442 nan 8.210 nan 0.000 0.460 301 V N 0.296 120.210 119.914 0.001 0.000 3.077 301 V HA 0.823 4.978 4.120 0.058 0.000 0.299 301 V C -1.477 174.515 176.094 -0.170 0.000 1.276 301 V CA 0.090 62.413 62.300 0.039 0.000 0.993 301 V CB 1.851 33.776 31.823 0.170 0.000 1.076 301 V HN 0.094 nan 8.190 nan 0.000 0.434 302 A N 3.314 125.990 122.820 -0.241 0.000 2.588 302 A HA 1.063 5.418 4.320 0.058 0.000 0.290 302 A C -0.308 176.863 177.584 -0.688 0.000 1.136 302 A CA -0.211 51.431 52.037 -0.659 0.000 0.681 302 A CB 1.678 20.497 19.000 -0.302 0.000 1.282 302 A HN 2.199 nan 8.150 nan 0.000 0.421 303 G N -1.250 107.092 108.800 -0.763 0.000 2.690 303 G HA2 0.635 4.630 3.960 0.058 0.000 0.293 303 G HA3 0.635 4.630 3.960 0.058 0.000 0.293 303 G C -2.023 172.565 174.900 -0.521 0.000 1.399 303 G CA -0.430 44.288 45.100 -0.636 0.000 0.890 303 G HN 1.178 nan 8.290 nan 0.000 0.485 304 F N 1.012 120.606 119.950 -0.594 0.000 2.499 304 F HA 0.416 4.979 4.527 0.060 0.000 0.333 304 F C 1.338 177.003 175.800 -0.225 0.000 1.138 304 F CA -0.835 56.959 58.000 -0.344 0.000 0.945 304 F CB 2.358 41.242 39.000 -0.193 0.000 1.181 304 F HN 0.606 nan 8.300 nan 0.000 0.435 305 Q N 4.564 123.984 119.800 -0.634 0.000 2.002 305 Q HA 0.040 4.415 4.340 0.058 0.000 0.204 305 Q C 1.627 177.405 176.000 -0.370 0.000 0.988 305 Q CA 2.409 57.963 55.803 -0.414 0.000 0.843 305 Q CB -0.380 28.149 28.738 -0.349 0.000 0.908 305 Q HN 1.134 nan 8.270 nan 0.000 0.420 306 G N 0.179 108.564 108.800 -0.692 0.000 2.889 306 G HA2 -0.390 3.605 3.960 0.058 0.000 0.308 306 G HA3 -0.390 3.605 3.960 0.058 0.000 0.308 306 G C -0.480 174.486 174.900 0.110 0.000 1.248 306 G CA 0.447 45.484 45.100 -0.104 0.000 0.982 306 G HN 0.540 nan 8.290 nan 0.000 0.571 307 Q N 0.905 120.788 119.800 0.140 0.000 2.364 307 Q HA 0.493 4.868 4.340 0.058 0.000 0.267 307 Q C 1.371 177.400 176.000 0.049 0.000 0.999 307 Q CA -0.296 55.578 55.803 0.118 0.000 0.886 307 Q CB 0.903 29.683 28.738 0.070 0.000 1.243 307 Q HN 0.458 nan 8.270 nan 0.000 0.415 308 R N 1.681 122.212 120.500 0.052 0.000 2.206 308 R HA -0.035 4.340 4.340 0.058 0.000 0.198 308 R C 1.657 178.026 176.300 0.114 0.000 0.986 308 R CA 0.580 56.725 56.100 0.075 0.000 1.029 308 R CB 0.211 30.538 30.300 0.045 0.000 0.966 308 R HN 0.658 nan 8.270 nan 0.000 0.487 309 Q N -0.034 119.830 119.800 0.107 0.000 2.045 309 Q HA -0.197 4.178 4.340 0.058 0.000 0.206 309 Q C 1.639 177.781 176.000 0.236 0.000 0.991 309 Q CA 1.853 57.738 55.803 0.137 0.000 0.851 309 Q CB -0.395 28.413 28.738 0.118 0.000 0.911 309 Q HN 0.415 nan 8.270 nan 0.000 0.418 310 W N 0.775 122.143 121.300 0.113 0.000 2.407 310 W HA -0.142 4.553 4.660 0.059 0.000 0.305 310 W C 1.805 178.525 176.519 0.333 0.000 1.196 310 W CA 2.199 59.699 57.345 0.258 0.000 1.311 310 W CB -0.494 29.049 29.460 0.137 0.000 1.135 310 W HN 0.344 nan 8.180 nan 0.000 0.514 311 T N -1.665 113.140 114.554 0.418 0.000 3.007 311 T HA -0.163 4.222 4.350 0.058 0.000 0.270 311 T C 1.094 175.906 174.700 0.187 0.000 1.107 311 T CA 1.465 63.776 62.100 0.350 0.000 1.118 311 T CB -0.530 68.648 68.868 0.516 0.000 0.889 311 T HN -0.113 nan 8.240 nan 0.000 0.506 312 D N -0.379 120.101 120.400 0.134 0.000 2.348 312 D HA 0.062 4.737 4.640 0.058 0.000 0.216 312 D C 0.934 177.263 176.300 0.049 0.000 0.970 312 D CA 0.681 54.730 54.000 0.082 0.000 0.889 312 D CB 0.007 40.847 40.800 0.068 0.000 0.912 312 D HN 0.659 nan 8.370 nan 0.000 0.524 313 Y N -1.745 118.417 120.300 -0.230 0.000 2.619 313 Y HA 0.180 4.765 4.550 0.058 0.000 0.273 313 Y C -0.195 175.309 175.900 -0.661 0.000 1.175 313 Y CA -0.276 57.535 58.100 -0.482 0.000 1.157 313 Y CB 0.674 38.722 38.460 -0.688 0.000 1.329 313 Y HN -0.304 nan 8.280 nan 0.000 0.503 314 F N 1.869 121.543 119.950 -0.460 0.000 2.497 314 F HA 0.536 5.098 4.527 0.058 0.000 0.331 314 F C -2.206 173.439 175.800 -0.257 0.000 1.060 314 F CA -2.953 54.694 58.000 -0.588 0.000 0.989 314 F CB 0.228 38.447 39.000 -1.301 0.000 1.245 314 F HN -0.227 nan 8.300 nan 0.000 0.486 315 P HA 0.028 nan 4.420 nan 0.000 0.266 315 P C -0.862 176.629 177.300 0.317 0.000 1.195 315 P CA -0.125 63.054 63.100 0.132 0.000 0.768 315 P CB 0.275 32.039 31.700 0.108 0.000 0.838 316 N N 1.218 120.014 118.700 0.160 0.000 2.288 316 N HA 0.084 4.859 4.740 0.058 0.000 0.237 316 N C 1.164 176.748 175.510 0.124 0.000 1.311 316 N CA -0.037 53.129 53.050 0.192 0.000 0.909 316 N CB -0.569 37.785 38.487 -0.221 0.000 1.167 316 N HN 0.393 nan 8.380 nan 0.000 0.476 317 G N -1.518 107.334 108.800 0.086 0.000 3.181 317 G HA2 -0.052 3.943 3.960 0.058 0.000 0.219 317 G HA3 -0.052 3.943 3.960 0.058 0.000 0.219 317 G C 0.465 175.313 174.900 -0.087 0.000 1.182 317 G CA -0.199 44.847 45.100 -0.089 0.000 0.791 317 G HN 0.563 nan 8.290 nan 0.000 0.537 318 D N 0.629 120.969 120.400 -0.100 0.000 2.104 318 D HA -0.176 4.499 4.640 0.058 0.000 0.194 318 D C 1.772 178.108 176.300 0.060 0.000 0.994 318 D CA 0.724 54.672 54.000 -0.087 0.000 0.830 318 D CB -0.243 40.476 40.800 -0.136 0.000 0.959 318 D HN 0.377 nan 8.370 nan 0.000 0.452 319 F N 0.816 120.784 119.950 0.029 0.000 2.113 319 F HA -0.158 4.404 4.527 0.059 0.000 0.297 319 F C 2.488 178.327 175.800 0.065 0.000 1.103 319 F CA 1.311 59.399 58.000 0.148 0.000 1.248 319 F CB -0.157 38.968 39.000 0.207 0.000 0.999 319 F HN -0.154 nan 8.300 nan 0.000 0.475 320 M N 0.391 119.971 119.600 -0.033 0.000 2.080 320 M HA -0.280 4.235 4.480 0.058 0.000 0.260 320 M C 1.859 177.939 176.300 -0.367 0.000 1.068 320 M CA 2.327 57.476 55.300 -0.252 0.000 1.109 320 M CB -0.415 31.997 32.600 -0.313 0.000 1.342 320 M HN 0.200 nan 8.290 nan 0.000 0.405 321 E N -0.553 119.511 120.200 -0.228 0.000 2.204 321 E HA -0.132 4.253 4.350 0.058 0.000 0.194 321 E C 1.801 178.322 176.600 -0.132 0.000 0.989 321 E CA 1.759 58.093 56.400 -0.110 0.000 0.824 321 E CB -0.040 29.642 29.700 -0.031 0.000 0.756 321 E HN 0.582 nan 8.360 nan 0.000 0.477 322 T N 0.901 115.363 114.554 -0.154 0.000 2.732 322 T HA -0.106 4.279 4.350 0.058 0.000 0.261 322 T C 1.879 176.451 174.700 -0.212 0.000 1.040 322 T CA 0.740 62.773 62.100 -0.112 0.000 1.145 322 T CB -0.156 68.714 68.868 0.003 0.000 0.866 322 T HN 0.048 nan 8.240 nan 0.000 0.427 323 I N 0.811 121.143 120.570 -0.396 0.000 2.252 323 I HA -0.033 4.172 4.170 0.058 0.000 0.245 323 I C 1.870 177.748 176.117 -0.398 0.000 1.102 323 I CA 0.994 62.015 61.300 -0.465 0.000 1.385 323 I CB -0.368 37.242 38.000 -0.649 0.000 1.064 323 I HN 0.083 nan 8.210 nan 0.000 0.414 324 L N 0.705 121.713 121.223 -0.357 0.000 2.046 324 L HA -0.219 4.156 4.340 0.058 0.000 0.208 324 L C 2.142 178.925 176.870 -0.144 0.000 1.077 324 L CA 1.710 56.396 54.840 -0.258 0.000 0.747 324 L CB -1.072 40.742 42.059 -0.408 0.000 0.896 324 L HN 0.315 nan 8.230 nan 0.000 0.432 325 N N -1.141 117.477 118.700 -0.137 0.000 2.494 325 N HA -0.006 4.769 4.740 0.058 0.000 0.182 325 N C 0.620 176.041 175.510 -0.149 0.000 1.076 325 N CA 0.200 53.192 53.050 -0.097 0.000 0.908 325 N CB 0.103 38.580 38.487 -0.017 0.000 0.967 325 N HN 0.243 nan 8.380 nan 0.000 0.449 326 S N -0.028 115.528 115.700 -0.240 0.000 2.614 326 S HA 0.096 4.601 4.470 0.058 0.000 0.265 326 S C 1.233 175.636 174.600 -0.328 0.000 1.303 326 S CA -0.606 57.389 58.200 -0.343 0.000 1.000 326 S CB 1.212 64.038 63.200 -0.623 0.000 0.935 326 S HN 0.332 nan 8.310 nan 0.000 0.551 327 S N 0.259 115.810 115.700 -0.250 0.000 2.660 327 S HA 0.370 4.875 4.470 0.058 0.000 0.227 327 S C -0.105 174.529 174.600 0.057 0.000 0.948 327 S CA -0.556 57.620 58.200 -0.040 0.000 0.948 327 S CB -0.920 62.375 63.200 0.159 0.000 0.779 327 S HN 0.641 nan 8.310 nan 0.000 0.487 328 F N -1.169 118.703 119.950 -0.131 0.000 2.770 328 F HA 0.768 5.330 4.527 0.059 0.000 0.313 328 F C -1.431 174.172 175.800 -0.329 0.000 1.154 328 F CA -1.138 56.755 58.000 -0.179 0.000 0.923 328 F CB 0.279 39.251 39.000 -0.047 0.000 1.301 328 F HN 0.122 nan 8.300 nan 0.000 0.449 329 D N 0.050 120.243 120.400 -0.345 0.000 3.145 329 D HA 0.197 4.872 4.640 0.058 0.000 0.345 329 D C 0.107 175.593 176.300 -1.358 0.000 1.391 329 D CA -0.348 53.035 54.000 -1.029 0.000 0.930 329 D CB -0.181 39.688 40.800 -1.551 0.000 1.451 329 D HN 0.720 nan 8.370 nan 0.000 0.555 330 W N -0.254 120.147 121.300 -1.500 0.000 2.480 330 W HA 0.181 4.876 4.660 0.058 0.000 0.257 330 W C 0.598 176.783 176.519 -0.556 0.000 1.235 330 W CA 0.598 57.120 57.345 -1.371 0.000 1.218 330 W CB -0.886 28.117 29.460 -0.760 0.000 1.131 330 W HN 0.091 nan 8.180 nan 0.000 0.606 331 N N 0.586 118.965 118.700 -0.535 0.000 2.280 331 N HA 0.292 5.067 4.740 0.058 0.000 0.192 331 N C 0.939 176.344 175.510 -0.174 0.000 1.109 331 N CA 1.235 54.149 53.050 -0.226 0.000 0.855 331 N CB 0.451 38.811 38.487 -0.211 0.000 0.974 331 N HN 0.322 nan 8.380 nan 0.000 0.482 332 G N 1.504 110.184 108.800 -0.201 0.000 2.549 332 G HA2 -0.212 3.783 3.960 0.058 0.000 0.404 332 G HA3 -0.212 3.783 3.960 0.058 0.000 0.404 332 G C -0.808 174.075 174.900 -0.030 0.000 1.292 332 G CA -0.709 44.352 45.100 -0.064 0.000 0.935 332 G HN 0.352 nan 8.290 nan 0.000 0.512 333 K N -0.191 120.246 120.400 0.060 0.000 2.355 333 K HA 0.631 4.986 4.320 0.058 0.000 0.270 333 K C 0.507 177.116 176.600 0.016 0.000 1.003 333 K CA 0.362 56.732 56.287 0.138 0.000 0.957 333 K CB 0.798 33.438 32.500 0.234 0.000 0.939 333 K HN 1.193 nan 8.250 nan 0.000 0.482 334 R N -0.251 120.134 120.500 -0.192 0.000 2.741 334 R HA 0.513 4.888 4.340 0.058 0.000 0.276 334 R C -1.627 174.049 176.300 -1.040 0.000 1.028 334 R CA -0.958 54.694 56.100 -0.747 0.000 0.865 334 R CB 0.703 30.735 30.300 -0.448 0.000 1.268 334 R HN 0.639 nan 8.270 nan 0.000 0.475 335 A N 1.522 123.602 122.820 -1.233 0.000 2.445 335 A HA 0.501 4.856 4.320 0.058 0.000 0.242 335 A C -2.152 175.125 177.584 -0.512 0.000 1.075 335 A CA -1.193 50.525 52.037 -0.532 0.000 0.777 335 A CB -0.268 18.703 19.000 -0.047 0.000 1.013 335 A HN 0.537 nan 8.150 nan 0.000 0.493 336 P HA 0.240 nan 4.420 nan 0.000 0.273 336 P C -1.150 175.773 177.300 -0.627 0.000 1.250 336 P CA 0.270 63.105 63.100 -0.441 0.000 0.793 336 P CB 0.222 31.712 31.700 -0.349 0.000 1.011 337 Y N 0.431 120.566 120.300 -0.276 0.000 2.388 337 Y HA 0.257 4.841 4.550 0.057 0.000 0.328 337 Y C 0.276 176.096 175.900 -0.134 0.000 0.963 337 Y CA -0.800 57.182 58.100 -0.196 0.000 1.240 337 Y CB 0.404 38.762 38.460 -0.170 0.000 1.118 337 Y HN 0.117 nan 8.280 nan 0.000 0.484 338 I N 4.919 125.459 120.570 -0.050 0.000 2.671 338 I HA -0.098 4.107 4.170 0.058 0.000 0.285 338 I C -0.362 175.865 176.117 0.183 0.000 1.148 338 I CA 0.473 61.776 61.300 0.007 0.000 1.386 338 I CB -1.106 36.867 38.000 -0.045 0.000 1.406 338 I HN 0.474 nan 8.210 nan 0.000 0.540 339 F N 5.386 125.337 119.950 0.002 0.000 2.536 339 F HA 0.631 5.195 4.527 0.063 0.000 0.322 339 F C 0.017 175.845 175.800 0.047 0.000 1.144 339 F CA -0.681 57.322 58.000 0.004 0.000 0.924 339 F CB 1.492 40.460 39.000 -0.053 0.000 1.181 339 F HN 0.507 nan 8.300 nan 0.000 0.438 340 A N 4.211 126.916 122.820 -0.191 0.000 2.320 340 A HA 0.552 4.907 4.320 0.058 0.000 0.287 340 A C 0.041 177.474 177.584 -0.251 0.000 1.181 340 A CA -0.309 51.728 52.037 -0.001 0.000 0.831 340 A CB 0.304 19.417 19.000 0.188 0.000 1.102 340 A HN 0.709 nan 8.150 nan 0.000 0.513 341 T N 1.829 116.005 114.554 -0.630 0.000 2.898 341 T HA 0.271 4.656 4.350 0.058 0.000 0.301 341 T C 0.526 175.022 174.700 -0.340 0.000 1.049 341 T CA 0.540 62.224 62.100 -0.693 0.000 1.095 341 T CB 0.227 68.286 68.868 -1.349 0.000 0.976 341 T HN 0.817 nan 8.240 nan 0.000 0.539 342 E N 1.081 121.187 120.200 -0.158 0.000 2.660 342 E HA -0.295 4.090 4.350 0.058 0.000 0.260 342 E C 0.372 176.976 176.600 0.007 0.000 1.122 342 E CA 0.434 56.818 56.400 -0.028 0.000 0.755 342 E CB -1.282 28.465 29.700 0.079 0.000 1.345 342 E HN 0.727 nan 8.360 nan 0.000 0.421 343 N N 0.605 119.280 118.700 -0.042 0.000 2.696 343 N HA -0.208 4.567 4.740 0.058 0.000 0.249 343 N C -0.930 174.637 175.510 0.095 0.000 1.090 343 N CA 1.396 54.445 53.050 -0.002 0.000 0.716 343 N CB -0.543 37.919 38.487 -0.041 0.000 1.020 343 N HN 0.430 nan 8.380 nan 0.000 0.548 344 D N 0.240 120.736 120.400 0.160 0.000 2.455 344 D HA 0.092 4.767 4.640 0.058 0.000 0.234 344 D C 1.379 177.751 176.300 0.121 0.000 1.224 344 D CA 0.027 54.140 54.000 0.188 0.000 0.999 344 D CB -0.435 40.598 40.800 0.388 0.000 1.072 344 D HN 0.590 nan 8.370 nan 0.000 0.514 345 N N 3.213 121.916 118.700 0.006 0.000 2.289 345 N HA -0.185 4.590 4.740 0.058 0.000 0.184 345 N C 1.670 177.109 175.510 -0.120 0.000 1.016 345 N CA 0.962 53.891 53.050 -0.201 0.000 0.872 345 N CB -0.259 37.824 38.487 -0.673 0.000 0.973 345 N HN 0.400 nan 8.380 nan 0.000 0.433 346 L N -0.818 120.335 121.223 -0.117 0.000 2.156 346 L HA -0.005 4.370 4.340 0.058 0.000 0.208 346 L C 1.905 178.666 176.870 -0.182 0.000 1.095 346 L CA 0.924 55.640 54.840 -0.207 0.000 0.770 346 L CB -0.501 41.411 42.059 -0.246 0.000 0.914 346 L HN 0.265 nan 8.230 nan 0.000 0.439 347 N N 0.266 118.902 118.700 -0.107 0.000 2.300 347 N HA -0.084 4.691 4.740 0.058 0.000 0.179 347 N C 1.841 177.285 175.510 -0.110 0.000 1.016 347 N CA 1.068 54.012 53.050 -0.177 0.000 0.876 347 N CB -0.033 38.231 38.487 -0.372 0.000 0.979 347 N HN 0.198 nan 8.380 nan 0.000 0.432 348 G N 0.723 109.530 108.800 0.012 0.000 2.418 348 G HA2 -0.166 3.829 3.960 0.058 0.000 0.217 348 G HA3 -0.166 3.829 3.960 0.058 0.000 0.217 348 G C 1.320 176.220 174.900 -0.001 0.000 1.158 348 G CA 0.490 45.644 45.100 0.090 0.000 0.771 348 G HN 0.220 nan 8.290 nan 0.000 0.545 349 I N 1.510 122.014 120.570 -0.110 0.000 2.353 349 I HA -0.068 4.137 4.170 0.058 0.000 0.248 349 I C 2.845 178.602 176.117 -0.601 0.000 1.119 349 I CA 0.960 62.068 61.300 -0.320 0.000 1.417 349 I CB -0.969 36.810 38.000 -0.368 0.000 1.078 349 I HN 0.103 nan 8.210 nan 0.000 0.421 350 S N 0.841 116.294 115.700 -0.412 0.000 2.368 350 S HA -0.166 4.339 4.470 0.058 0.000 0.225 350 S C 2.037 176.573 174.600 -0.107 0.000 1.030 350 S CA 1.408 59.435 58.200 -0.288 0.000 0.999 350 S CB -0.227 62.878 63.200 -0.159 0.000 0.844 350 S HN 0.380 nan 8.310 nan 0.000 0.459 351 M N 0.364 119.924 119.600 -0.067 0.000 2.132 351 M HA -0.043 4.472 4.480 0.058 0.000 0.263 351 M C 2.182 178.551 176.300 0.115 0.000 1.065 351 M CA 1.042 56.365 55.300 0.039 0.000 1.122 351 M CB -0.422 32.208 32.600 0.051 0.000 1.365 351 M HN 0.234 nan 8.290 nan 0.000 0.411 352 L N 0.105 121.371 121.223 0.072 0.000 2.046 352 L HA -0.137 4.238 4.340 0.058 0.000 0.208 352 L C 2.029 179.092 176.870 0.321 0.000 1.077 352 L CA 1.884 56.835 54.840 0.184 0.000 0.747 352 L CB -0.666 41.467 42.059 0.124 0.000 0.896 352 L HN 0.219 nan 8.230 nan 0.000 0.432 353 F N -0.687 119.329 119.950 0.111 0.000 2.069 353 F HA -0.222 4.338 4.527 0.055 0.000 0.298 353 F C 2.379 178.224 175.800 0.076 0.000 1.113 353 F CA 0.625 58.670 58.000 0.075 0.000 1.214 353 F CB -0.935 38.096 39.000 0.051 0.000 0.978 353 F HN 0.288 nan 8.300 nan 0.000 0.474 354 G N -1.057 107.924 108.800 0.301 0.000 2.418 354 G HA2 -0.332 3.663 3.960 0.058 0.000 0.217 354 G HA3 -0.332 3.663 3.960 0.058 0.000 0.217 354 G C 1.347 176.364 174.900 0.194 0.000 1.158 354 G CA 0.735 45.955 45.100 0.201 0.000 0.771 354 G HN 0.441 nan 8.290 nan 0.000 0.545 355 Y N 1.006 121.379 120.300 0.123 0.000 2.145 355 Y HA -0.020 4.564 4.550 0.057 0.000 0.286 355 Y C 2.524 178.499 175.900 0.126 0.000 1.145 355 Y CA 1.334 59.501 58.100 0.111 0.000 1.148 355 Y CB -0.150 38.362 38.460 0.087 0.000 0.981 355 Y HN 0.079 nan 8.280 nan 0.000 0.507 356 L N 0.040 121.266 121.223 0.005 0.000 2.362 356 L HA -0.191 4.184 4.340 0.058 0.000 0.219 356 L C 1.894 178.728 176.870 -0.061 0.000 1.134 356 L CA 0.782 55.579 54.840 -0.072 0.000 0.807 356 L CB -0.327 41.788 42.059 0.092 0.000 0.927 356 L HN 0.374 nan 8.230 nan 0.000 0.447 357 L N -1.127 120.083 121.223 -0.021 0.000 2.529 357 L HA 0.004 4.379 4.340 0.058 0.000 0.223 357 L C 2.062 178.922 176.870 -0.017 0.000 1.113 357 L CA 1.003 55.831 54.840 -0.020 0.000 0.861 357 L CB -0.106 41.952 42.059 -0.002 0.000 1.012 357 L HN 0.376 nan 8.230 nan 0.000 0.461 358 T N -7.008 107.527 114.554 -0.033 0.000 2.966 358 T HA 0.135 4.520 4.350 0.058 0.000 0.254 358 T C 0.819 175.498 174.700 -0.034 0.000 0.961 358 T CA 0.017 62.117 62.100 0.000 0.000 0.915 358 T CB 0.274 69.177 68.868 0.060 0.000 1.186 358 T HN 0.081 nan 8.240 nan 0.000 0.505 359 N N 1.929 120.510 118.700 -0.199 0.000 2.800 359 N HA -0.126 4.649 4.740 0.058 0.000 0.250 359 N C -0.042 175.494 175.510 0.044 0.000 1.078 359 N CA 1.667 54.580 53.050 -0.227 0.000 0.804 359 N CB -1.993 36.531 38.487 0.061 0.000 1.135 359 N HN 0.950 nan 8.380 nan 0.000 0.565 360 T N -2.985 111.644 114.554 0.125 0.000 2.925 360 T HA 0.801 5.186 4.350 0.058 0.000 0.285 360 T C 0.479 175.379 174.700 0.334 0.000 1.021 360 T CA -0.278 61.946 62.100 0.206 0.000 1.042 360 T CB 2.443 71.393 68.868 0.137 0.000 1.037 360 T HN 0.367 nan 8.240 nan 0.000 0.481 361 A N 2.783 125.730 122.820 0.212 0.000 2.531 361 A HA 0.423 4.778 4.320 0.058 0.000 0.236 361 A C 0.390 178.059 177.584 0.141 0.000 1.062 361 A CA -0.322 51.795 52.037 0.134 0.000 0.760 361 A CB -0.072 18.958 19.000 0.050 0.000 0.995 361 A HN 0.785 nan 8.150 nan 0.000 0.501 362 Q N 1.138 121.010 119.800 0.119 0.000 2.309 362 Q HA 0.442 4.817 4.340 0.058 0.000 0.264 362 Q C -0.754 175.310 176.000 0.107 0.000 1.008 362 Q CA -0.657 55.219 55.803 0.121 0.000 0.853 362 Q CB 1.909 30.724 28.738 0.128 0.000 1.314 362 Q HN 0.603 nan 8.270 nan 0.000 0.448 363 I N 2.434 123.066 120.570 0.104 0.000 2.304 363 I HA 0.231 4.436 4.170 0.058 0.000 0.291 363 I C 0.003 176.187 176.117 0.112 0.000 1.018 363 I CA -0.764 60.610 61.300 0.124 0.000 1.260 363 I CB -0.262 37.815 38.000 0.128 0.000 1.390 363 I HN 0.470 nan 8.210 nan 0.000 0.475 364 F N 6.171 126.111 119.950 -0.018 0.000 2.427 364 F HA 0.604 5.166 4.527 0.057 0.000 0.352 364 F C 0.211 175.949 175.800 -0.103 0.000 1.100 364 F CA -0.393 57.564 58.000 -0.072 0.000 1.191 364 F CB 0.844 39.782 39.000 -0.105 0.000 1.128 364 F HN 0.592 nan 8.300 nan 0.000 0.533 365 A N 4.433 127.277 122.820 0.040 0.000 2.606 365 A HA 0.544 4.899 4.320 0.058 0.000 0.293 365 A C -1.638 175.971 177.584 0.043 0.000 1.082 365 A CA -0.899 51.174 52.037 0.061 0.000 0.685 365 A CB 1.102 20.094 19.000 -0.015 0.000 1.284 365 A HN 0.547 nan 8.150 nan 0.000 0.408 366 D N 0.460 120.914 120.400 0.088 0.000 2.210 366 D HA 0.450 5.125 4.640 0.058 0.000 0.249 366 D C -0.324 176.010 176.300 0.058 0.000 1.062 366 D CA 0.038 54.142 54.000 0.172 0.000 0.891 366 D CB 1.759 42.656 40.800 0.162 0.000 1.186 366 D HN 0.147 nan 8.370 nan 0.000 0.432 367 V N 4.049 123.994 119.914 0.051 0.000 2.267 367 V HA 0.110 4.265 4.120 0.058 0.000 0.254 367 V C 1.461 177.586 176.094 0.053 0.000 1.144 367 V CA -0.213 62.077 62.300 -0.017 0.000 0.992 367 V CB 0.616 32.374 31.823 -0.108 0.000 1.199 367 V HN 0.396 nan 8.190 nan 0.000 0.493 368 R N 3.346 123.881 120.500 0.058 0.000 2.055 368 R HA 0.059 4.434 4.340 0.058 0.000 0.226 368 R C 0.559 176.932 176.300 0.122 0.000 1.135 368 R CA 1.343 57.488 56.100 0.074 0.000 0.959 368 R CB 0.173 30.460 30.300 -0.020 0.000 0.854 368 R HN 0.611 nan 8.270 nan 0.000 0.431 369 T N -0.520 114.159 114.554 0.208 0.000 2.956 369 T HA 0.217 4.602 4.350 0.058 0.000 0.312 369 T C -1.898 172.961 174.700 0.264 0.000 1.151 369 T CA -0.530 61.673 62.100 0.172 0.000 1.024 369 T CB 1.370 70.313 68.868 0.126 0.000 1.140 369 T HN 0.135 nan 8.240 nan 0.000 0.473 370 Y N 1.453 121.784 120.300 0.052 0.000 2.335 370 Y HA 0.602 5.188 4.550 0.059 0.000 0.339 370 Y C -1.596 174.336 175.900 0.055 0.000 0.987 370 Y CA -2.000 56.183 58.100 0.138 0.000 1.140 370 Y CB 0.659 39.202 38.460 0.138 0.000 1.173 370 Y HN 0.707 nan 8.280 nan 0.000 0.486 371 W N 6.389 127.431 121.300 -0.430 0.000 2.278 371 W HA 0.468 5.163 4.660 0.059 0.000 0.317 371 W C 0.004 176.080 176.519 -0.738 0.000 1.030 371 W CA -0.582 56.492 57.345 -0.451 0.000 1.334 371 W CB 1.241 30.622 29.460 -0.132 0.000 1.215 371 W HN 0.717 nan 8.180 nan 0.000 0.405 372 S N 3.071 118.407 115.700 -0.607 0.000 2.614 372 S HA 0.318 4.823 4.470 0.058 0.000 0.265 372 S C -1.803 172.789 174.600 -0.014 0.000 1.303 372 S CA -0.989 57.041 58.200 -0.284 0.000 1.000 372 S CB 1.569 64.721 63.200 -0.079 0.000 0.935 372 S HN 0.239 nan 8.310 nan 0.000 0.551 373 P HA -0.122 nan 4.420 nan 0.000 0.216 373 P C 1.646 178.958 177.300 0.020 0.000 1.150 373 P CA 0.951 64.061 63.100 0.017 0.000 0.837 373 P CB 0.034 31.742 31.700 0.013 0.000 0.786 374 E N 0.161 120.378 120.200 0.029 0.000 2.058 374 E HA -0.204 4.181 4.350 0.058 0.000 0.194 374 E C 1.861 178.495 176.600 0.056 0.000 0.997 374 E CA 1.801 58.218 56.400 0.029 0.000 0.801 374 E CB -0.640 29.074 29.700 0.024 0.000 0.746 374 E HN 0.064 nan 8.360 nan 0.000 0.450 375 A N 0.656 123.526 122.820 0.083 0.000 1.898 375 A HA -0.104 4.251 4.320 0.058 0.000 0.216 375 A C 2.612 180.373 177.584 0.296 0.000 1.181 375 A CA 1.552 53.693 52.037 0.174 0.000 0.620 375 A CB -0.688 18.388 19.000 0.127 0.000 0.819 375 A HN 0.192 nan 8.150 nan 0.000 0.442 376 V N 0.162 120.220 119.914 0.241 0.000 2.407 376 V HA -0.229 3.926 4.120 0.058 0.000 0.248 376 V C 2.562 178.680 176.094 0.039 0.000 1.055 376 V CA 2.406 64.747 62.300 0.069 0.000 1.049 376 V CB -0.602 31.199 31.823 -0.037 0.000 0.662 376 V HN 0.590 nan 8.190 nan 0.000 0.455 377 K N 0.690 121.112 120.400 0.036 0.000 2.057 377 K HA -0.170 4.185 4.320 0.058 0.000 0.207 377 K C 2.292 178.912 176.600 0.033 0.000 1.049 377 K CA 1.599 57.896 56.287 0.015 0.000 0.931 377 K CB -0.392 32.103 32.500 -0.008 0.000 0.714 377 K HN 0.357 nan 8.250 nan 0.000 0.440 378 R N -0.294 120.239 120.500 0.055 0.000 2.073 378 R HA -0.084 4.291 4.340 0.058 0.000 0.234 378 R C 1.851 178.189 176.300 0.064 0.000 1.134 378 R CA 1.770 57.904 56.100 0.056 0.000 0.952 378 R CB -0.283 30.056 30.300 0.066 0.000 0.850 378 R HN 0.086 nan 8.270 nan 0.000 0.433 379 V N 0.066 120.039 119.914 0.098 0.000 2.548 379 V HA -0.137 4.018 4.120 0.058 0.000 0.249 379 V C 2.078 178.183 176.094 0.019 0.000 1.055 379 V CA 2.063 64.416 62.300 0.087 0.000 1.065 379 V CB 0.094 32.026 31.823 0.181 0.000 0.681 379 V HN 0.733 nan 8.190 nan 0.000 0.462 380 T N -4.805 109.748 114.554 -0.002 0.000 2.958 380 T HA 0.371 4.756 4.350 0.058 0.000 0.256 380 T C 1.544 176.256 174.700 0.021 0.000 0.983 380 T CA 1.048 63.137 62.100 -0.020 0.000 0.924 380 T CB 1.066 69.892 68.868 -0.070 0.000 1.136 380 T HN 0.872 nan 8.240 nan 0.000 0.506 381 G N 0.931 109.752 108.800 0.035 0.000 2.179 381 G HA2 -0.274 3.721 3.960 0.058 0.000 0.260 381 G HA3 -0.274 3.721 3.960 0.058 0.000 0.260 381 G C -0.148 174.793 174.900 0.069 0.000 0.977 381 G CA 0.276 45.398 45.100 0.038 0.000 0.641 381 G HN 0.867 nan 8.290 nan 0.000 0.533 382 Y N 1.747 122.006 120.300 -0.068 0.000 2.323 382 Y HA 0.615 5.200 4.550 0.058 0.000 0.331 382 Y C 0.292 176.148 175.900 -0.074 0.000 1.092 382 Y CA -0.204 57.850 58.100 -0.077 0.000 1.150 382 Y CB 1.599 39.994 38.460 -0.107 0.000 1.200 382 Y HN 0.055 nan 8.280 nan 0.000 0.472 383 T N 7.688 121.804 114.554 -0.731 0.000 2.733 383 T HA 0.323 4.708 4.350 0.058 0.000 0.294 383 T C -0.123 174.011 174.700 -0.943 0.000 0.956 383 T CA -0.540 61.198 62.100 -0.604 0.000 0.987 383 T CB 0.049 68.697 68.868 -0.368 0.000 0.920 383 T HN 0.542 nan 8.240 nan 0.000 0.470 384 L N 4.054 124.974 121.223 -0.506 0.000 2.525 384 L HA 0.159 4.534 4.340 0.058 0.000 0.278 384 L C 0.907 177.636 176.870 -0.234 0.000 1.218 384 L CA 0.382 55.047 54.840 -0.292 0.000 0.878 384 L CB 0.140 42.141 42.059 -0.097 0.000 1.127 384 L HN 0.652 nan 8.230 nan 0.000 0.492 385 E N 1.118 121.243 120.200 -0.124 0.000 2.355 385 E HA 0.609 4.994 4.350 0.058 0.000 0.261 385 E C 0.502 177.087 176.600 -0.025 0.000 0.943 385 E CA -0.415 55.940 56.400 -0.074 0.000 0.806 385 E CB 1.359 31.034 29.700 -0.042 0.000 1.286 385 E HN 0.673 nan 8.360 nan 0.000 0.424 386 G N 1.053 109.837 108.800 -0.026 0.000 2.652 386 G HA2 -0.404 3.591 3.960 0.058 0.000 0.318 386 G HA3 -0.404 3.591 3.960 0.058 0.000 0.318 386 G C 0.801 175.688 174.900 -0.022 0.000 1.295 386 G CA 0.713 45.799 45.100 -0.023 0.000 0.999 386 G HN 0.583 nan 8.290 nan 0.000 0.548 387 R N 0.526 121.009 120.500 -0.029 0.000 2.159 387 R HA 0.011 4.386 4.340 0.058 0.000 0.237 387 R C 2.903 179.207 176.300 0.006 0.000 1.131 387 R CA 1.670 57.755 56.100 -0.025 0.000 0.982 387 R CB -0.496 29.773 30.300 -0.051 0.000 0.868 387 R HN 0.648 nan 8.270 nan 0.000 0.453 388 A N 0.499 123.326 122.820 0.011 0.000 2.218 388 A HA 0.197 4.552 4.320 0.058 0.000 0.209 388 A C 2.130 179.722 177.584 0.014 0.000 1.168 388 A CA 0.745 52.795 52.037 0.022 0.000 0.804 388 A CB -0.064 18.943 19.000 0.012 0.000 0.834 388 A HN 0.300 nan 8.150 nan 0.000 0.482 389 A N 0.960 123.779 122.820 -0.002 0.000 2.032 389 A HA -0.194 4.161 4.320 0.058 0.000 0.221 389 A C 1.473 179.066 177.584 0.016 0.000 1.165 389 A CA 1.672 53.700 52.037 -0.015 0.000 0.645 389 A CB -0.404 18.583 19.000 -0.022 0.000 0.807 389 A HN 0.552 nan 8.150 nan 0.000 0.453 390 N N -0.426 118.304 118.700 0.051 0.000 2.235 390 N HA 0.343 5.118 4.740 0.058 0.000 0.209 390 N C 0.560 176.170 175.510 0.167 0.000 1.122 390 N CA 0.973 54.078 53.050 0.093 0.000 0.845 390 N CB 0.640 39.181 38.487 0.090 0.000 1.004 390 N HN 0.650 nan 8.380 nan 0.000 0.499 391 G N 1.246 110.134 108.800 0.147 0.000 2.515 391 G HA2 -0.001 3.994 3.960 0.058 0.000 0.686 391 G HA3 -0.001 3.994 3.960 0.058 0.000 0.686 391 G C -1.022 174.014 174.900 0.227 0.000 1.274 391 G CA -0.741 44.488 45.100 0.216 0.000 0.874 391 G HN 0.193 nan 8.290 nan 0.000 0.631 392 I N -2.191 118.533 120.570 0.257 0.000 3.074 392 I HA 0.883 5.088 4.170 0.058 0.000 0.310 392 I C -0.523 175.891 176.117 0.495 0.000 1.153 392 I CA -1.736 59.753 61.300 0.315 0.000 0.993 392 I CB 2.464 40.604 38.000 0.233 0.000 1.237 392 I HN 0.538 nan 8.210 nan 0.000 0.443 393 I N 2.147 123.044 120.570 0.544 0.000 2.436 393 I HA 0.310 4.515 4.170 0.058 0.000 0.289 393 I C -0.486 176.021 176.117 0.649 0.000 1.010 393 I CA -0.440 61.209 61.300 0.581 0.000 1.098 393 I CB 1.677 39.967 38.000 0.483 0.000 1.266 393 I HN 0.650 nan 8.210 nan 0.000 0.434 394 H N 7.145 126.511 119.070 0.493 0.000 2.782 394 H HA 0.414 5.005 4.556 0.059 0.000 0.285 394 H C -1.046 174.331 175.328 0.081 0.000 1.093 394 H CA -0.651 55.524 56.048 0.211 0.000 1.410 394 H CB 0.688 30.620 29.762 0.282 0.000 1.439 394 H HN 0.417 nan 8.280 nan 0.000 0.469 395 L N 7.954 129.267 121.223 0.149 0.000 2.265 395 L HA 0.405 4.780 4.340 0.058 0.000 0.289 395 L C -0.461 176.362 176.870 -0.078 0.000 1.033 395 L CA -0.499 54.343 54.840 0.004 0.000 0.814 395 L CB 1.386 43.444 42.059 -0.002 0.000 1.203 395 L HN 0.652 nan 8.230 nan 0.000 0.423 396 I N 3.121 123.618 120.570 -0.121 0.000 2.675 396 I HA 0.247 4.452 4.170 0.058 0.000 0.284 396 I C -0.965 175.135 176.117 -0.027 0.000 1.285 396 I CA -0.353 60.881 61.300 -0.109 0.000 1.079 396 I CB 1.494 39.331 38.000 -0.272 0.000 1.318 396 I HN 0.544 nan 8.210 nan 0.000 0.439 397 N N 3.645 122.307 118.700 -0.063 0.000 2.399 397 N HA 0.166 4.941 4.740 0.058 0.000 0.250 397 N C 0.497 175.726 175.510 -0.468 0.000 1.272 397 N CA 0.375 53.338 53.050 -0.146 0.000 0.928 397 N CB 1.126 39.543 38.487 -0.116 0.000 1.158 397 N HN 0.547 nan 8.380 nan 0.000 0.463 398 S N 0.070 115.324 115.700 -0.744 0.000 3.305 398 S HA 0.308 4.813 4.470 0.058 0.000 0.248 398 S C 1.097 174.744 174.600 -1.589 0.000 1.288 398 S CA -0.006 57.196 58.200 -1.664 0.000 1.249 398 S CB -1.097 61.558 63.200 -0.910 0.000 1.116 398 S HN 0.915 nan 8.310 nan 0.000 0.465 399 G N -0.757 107.235 108.800 -1.347 0.000 2.201 399 G HA2 0.069 4.064 3.960 0.058 0.000 0.212 399 G HA3 0.069 4.064 3.960 0.058 0.000 0.212 399 G C 0.041 174.725 174.900 -0.360 0.000 0.994 399 G CA -0.334 44.330 45.100 -0.727 0.000 0.644 399 G HN 1.426 nan 8.290 nan 0.000 0.508 400 A N -0.443 122.163 122.820 -0.356 0.000 2.386 400 A HA 1.130 5.485 4.320 0.058 0.000 0.311 400 A C -0.075 177.412 177.584 -0.161 0.000 1.068 400 A CA 0.202 52.106 52.037 -0.220 0.000 0.743 400 A CB 1.796 20.658 19.000 -0.230 0.000 1.258 400 A HN 2.232 nan 8.150 nan 0.000 0.429 401 A N 0.691 123.477 122.820 -0.056 0.000 2.583 401 A HA 0.753 5.108 4.320 0.058 0.000 0.298 401 A C -0.133 177.560 177.584 0.181 0.000 1.055 401 A CA -0.006 52.076 52.037 0.076 0.000 0.714 401 A CB 0.233 19.284 19.000 0.084 0.000 1.277 401 A HN 2.581 nan 8.150 nan 0.000 0.406 402 A N 1.346 124.253 122.820 0.145 0.000 2.565 402 A HA 0.425 4.780 4.320 0.058 0.000 0.237 402 A C 1.096 178.757 177.584 0.129 0.000 1.053 402 A CA 0.202 52.280 52.037 0.068 0.000 0.755 402 A CB -0.334 18.682 19.000 0.026 0.000 0.980 402 A HN 1.254 nan 8.150 nan 0.000 0.506 403 L N 1.293 122.539 121.223 0.038 0.000 2.353 403 L HA -0.182 4.193 4.340 0.058 0.000 0.220 403 L C 1.335 178.175 176.870 -0.051 0.000 1.133 403 L CA 1.348 56.224 54.840 0.060 0.000 0.798 403 L CB -0.610 41.528 42.059 0.131 0.000 0.922 403 L HN 0.741 nan 8.230 nan 0.000 0.445 404 D N 0.442 120.829 120.400 -0.022 0.000 2.218 404 D HA -0.138 4.537 4.640 0.058 0.000 0.204 404 D C 2.164 178.390 176.300 -0.122 0.000 0.976 404 D CA 1.185 55.175 54.000 -0.015 0.000 0.853 404 D CB -0.228 40.583 40.800 0.018 0.000 0.939 404 D HN 0.319 nan 8.370 nan 0.000 0.481 405 G N 0.296 108.988 108.800 -0.180 0.000 2.535 405 G HA2 -0.236 3.759 3.960 0.058 0.000 0.218 405 G HA3 -0.236 3.759 3.960 0.058 0.000 0.218 405 G C 1.666 176.172 174.900 -0.655 0.000 1.122 405 G CA 1.400 46.358 45.100 -0.236 0.000 0.769 405 G HN 0.410 nan 8.290 nan 0.000 0.549 406 T N -2.247 111.751 114.554 -0.928 0.000 2.915 406 T HA 0.210 4.595 4.350 0.058 0.000 0.269 406 T C 2.132 176.661 174.700 -0.284 0.000 1.071 406 T CA 1.161 62.811 62.100 -0.751 0.000 1.132 406 T CB -0.344 68.237 68.868 -0.479 0.000 0.878 406 T HN 1.314 nan 8.240 nan 0.000 0.479 407 G N 1.177 109.861 108.800 -0.192 0.000 2.148 407 G HA2 -0.252 3.743 3.960 0.058 0.000 0.254 407 G HA3 -0.252 3.743 3.960 0.058 0.000 0.254 407 G C 0.694 175.550 174.900 -0.073 0.000 0.981 407 G CA 0.361 45.410 45.100 -0.085 0.000 0.670 407 G HN 0.511 nan 8.290 nan 0.000 0.528 408 E N 0.138 120.286 120.200 -0.088 0.000 2.358 408 E HA -0.008 4.377 4.350 0.058 0.000 0.195 408 E C 1.451 178.014 176.600 -0.062 0.000 1.010 408 E CA 0.482 56.845 56.400 -0.062 0.000 0.856 408 E CB 0.047 29.714 29.700 -0.054 0.000 0.795 408 E HN 0.808 nan 8.360 nan 0.000 0.504 409 Q N 0.723 120.478 119.800 -0.075 0.000 2.364 409 Q HA 0.120 4.495 4.340 0.058 0.000 0.267 409 Q C -0.450 175.490 176.000 -0.101 0.000 0.999 409 Q CA 0.609 56.359 55.803 -0.089 0.000 0.886 409 Q CB 0.794 29.469 28.738 -0.104 0.000 1.243 409 Q HN -0.126 nan 8.270 nan 0.000 0.415 410 T N 2.651 117.150 114.554 -0.092 0.000 2.893 410 T HA 0.516 4.901 4.350 0.058 0.000 0.293 410 T C -0.994 173.655 174.700 -0.085 0.000 1.027 410 T CA -0.863 61.189 62.100 -0.081 0.000 0.988 410 T CB 1.467 70.303 68.868 -0.053 0.000 1.043 410 T HN 0.394 nan 8.240 nan 0.000 0.461 411 K N 2.044 122.398 120.400 -0.077 0.000 2.601 411 K HA 0.319 4.674 4.320 0.058 0.000 0.249 411 K C -1.023 175.557 176.600 -0.033 0.000 0.966 411 K CA -0.526 55.723 56.287 -0.064 0.000 0.827 411 K CB 0.819 33.267 32.500 -0.087 0.000 1.178 411 K HN 0.625 nan 8.250 nan 0.000 0.437 412 D N 3.426 123.811 120.400 -0.025 0.000 2.723 412 D HA -0.179 4.496 4.640 0.058 0.000 0.236 412 D C 0.584 176.880 176.300 -0.006 0.000 1.138 412 D CA 1.768 55.761 54.000 -0.012 0.000 0.676 412 D CB -1.136 39.662 40.800 -0.003 0.000 1.069 412 D HN 1.135 nan 8.370 nan 0.000 0.430 413 G N -0.435 108.358 108.800 -0.012 0.000 2.166 413 G HA2 -0.368 3.627 3.960 0.058 0.000 0.260 413 G HA3 -0.368 3.627 3.960 0.058 0.000 0.260 413 G C 0.249 175.149 174.900 0.001 0.000 0.986 413 G CA 1.068 46.163 45.100 -0.007 0.000 0.683 413 G HN 0.509 nan 8.290 nan 0.000 0.527 414 K N 0.651 121.051 120.400 0.001 0.000 2.328 414 K HA 0.545 4.900 4.320 0.058 0.000 0.246 414 K C -2.646 173.954 176.600 0.000 0.000 0.955 414 K CA -2.165 54.133 56.287 0.019 0.000 0.817 414 K CB 2.829 35.356 32.500 0.045 0.000 1.208 414 K HN -0.004 nan 8.250 nan 0.000 0.432 415 P HA 0.082 nan 4.420 nan 0.000 0.281 415 P C -0.710 176.568 177.300 -0.036 0.000 1.252 415 P CA -0.270 62.828 63.100 -0.004 0.000 0.778 415 P CB 1.018 32.741 31.700 0.037 0.000 0.895 416 V N 1.253 121.056 119.914 -0.185 0.000 3.203 416 V HA 0.618 4.773 4.120 0.058 0.000 0.305 416 V C -1.077 174.738 176.094 -0.465 0.000 1.361 416 V CA -1.137 60.830 62.300 -0.555 0.000 1.066 416 V CB 2.004 33.345 31.823 -0.803 0.000 1.085 416 V HN 0.301 nan 8.190 nan 0.000 0.456 417 I N 1.315 121.473 120.570 -0.687 0.000 2.447 417 I HA 0.544 4.749 4.170 0.058 0.000 0.287 417 I C -0.378 175.541 176.117 -0.329 0.000 1.023 417 I CA -0.539 60.589 61.300 -0.286 0.000 1.083 417 I CB 1.979 39.948 38.000 -0.051 0.000 1.245 417 I HN 0.715 nan 8.210 nan 0.000 0.434 418 K N 6.299 126.566 120.400 -0.221 0.000 2.166 418 K HA 0.593 4.948 4.320 0.058 0.000 0.245 418 K C -2.660 173.820 176.600 -0.200 0.000 0.967 418 K CA -1.862 54.291 56.287 -0.223 0.000 0.863 418 K CB 1.002 33.366 32.500 -0.226 0.000 1.107 418 K HN 0.161 nan 8.250 nan 0.000 0.436 419 P HA -0.069 nan 4.420 nan 0.000 0.269 419 P C -0.027 176.948 177.300 -0.541 0.000 1.209 419 P CA -0.045 62.747 63.100 -0.513 0.000 0.776 419 P CB 0.168 31.205 31.700 -1.106 0.000 0.876 420 Y N 2.448 122.573 120.300 -0.292 0.000 2.193 420 Y HA -0.279 4.306 4.550 0.058 0.000 0.285 420 Y C 1.718 177.549 175.900 -0.115 0.000 1.166 420 Y CA 1.159 59.187 58.100 -0.121 0.000 1.181 420 Y CB -2.074 36.393 38.460 0.013 0.000 0.976 420 Y HN 0.408 nan 8.280 nan 0.000 0.520 421 Y N 0.227 119.950 120.300 -0.962 0.000 2.680 421 Y HA 0.166 4.750 4.550 0.058 0.000 0.303 421 Y C 1.148 176.863 175.900 -0.308 0.000 1.166 421 Y CA 0.499 58.198 58.100 -0.668 0.000 1.344 421 Y CB -0.788 37.223 38.460 -0.748 0.000 1.002 421 Y HN 0.301 nan 8.280 nan 0.000 0.537 422 E N 0.594 120.591 120.200 -0.337 0.000 2.526 422 E HA 0.224 4.609 4.350 0.058 0.000 0.208 422 E C -0.025 176.492 176.600 -0.138 0.000 0.997 422 E CA -0.229 56.055 56.400 -0.194 0.000 0.961 422 E CB 0.372 29.921 29.700 -0.251 0.000 1.030 422 E HN 0.381 nan 8.360 nan 0.000 0.483 423 L N 2.373 123.527 121.223 -0.116 0.000 2.456 423 L HA 0.081 4.456 4.340 0.058 0.000 0.272 423 L C 0.896 177.731 176.870 -0.057 0.000 1.189 423 L CA 0.082 54.880 54.840 -0.070 0.000 0.846 423 L CB 0.374 42.422 42.059 -0.019 0.000 1.111 423 L HN 0.066 nan 8.230 nan 0.000 0.475 424 T N -2.771 111.743 114.554 -0.067 0.000 2.944 424 T HA 0.213 4.598 4.350 0.058 0.000 0.284 424 T C 0.626 175.283 174.700 -0.073 0.000 1.010 424 T CA -0.930 61.134 62.100 -0.059 0.000 1.025 424 T CB 1.592 70.426 68.868 -0.057 0.000 1.079 424 T HN 0.479 nan 8.240 nan 0.000 0.516 425 D N 0.084 120.447 120.400 -0.061 0.000 2.178 425 D HA -0.117 4.558 4.640 0.058 0.000 0.201 425 D C 1.710 177.956 176.300 -0.089 0.000 0.980 425 D CA 1.185 55.142 54.000 -0.072 0.000 0.842 425 D CB -0.035 40.739 40.800 -0.043 0.000 0.948 425 D HN 0.872 nan 8.370 nan 0.000 0.472 426 E N 0.732 120.889 120.200 -0.072 0.000 2.072 426 E HA -0.177 4.208 4.350 0.058 0.000 0.191 426 E C 1.301 177.849 176.600 -0.087 0.000 0.985 426 E CA 0.962 57.320 56.400 -0.069 0.000 0.801 426 E CB 0.216 29.884 29.700 -0.052 0.000 0.750 426 E HN 0.074 nan 8.360 nan 0.000 0.452 427 D N 0.706 121.049 120.400 -0.095 0.000 2.092 427 D HA -0.187 4.488 4.640 0.058 0.000 0.193 427 D C 2.114 178.326 176.300 -0.148 0.000 0.994 427 D CA 1.264 55.203 54.000 -0.101 0.000 0.828 427 D CB -0.261 40.483 40.800 -0.093 0.000 0.963 427 D HN 0.331 nan 8.370 nan 0.000 0.450 428 I N 0.884 121.304 120.570 -0.251 0.000 2.179 428 I HA -0.255 3.950 4.170 0.058 0.000 0.242 428 I C 2.546 178.450 176.117 -0.356 0.000 1.088 428 I CA 1.027 62.004 61.300 -0.538 0.000 1.357 428 I CB -0.263 37.324 38.000 -0.689 0.000 1.051 428 I HN -0.021 nan 8.210 nan 0.000 0.409 429 K N 1.685 121.963 120.400 -0.202 0.000 2.063 429 K HA -0.231 4.124 4.320 0.058 0.000 0.208 429 K C 2.088 178.648 176.600 -0.066 0.000 1.048 429 K CA 1.682 57.902 56.287 -0.112 0.000 0.928 429 K CB -0.013 32.440 32.500 -0.079 0.000 0.713 429 K HN 0.237 nan 8.250 nan 0.000 0.442 430 K N 0.020 120.382 120.400 -0.064 0.000 2.148 430 K HA -0.091 4.264 4.320 0.058 0.000 0.204 430 K C 2.257 178.853 176.600 -0.008 0.000 1.050 430 K CA 1.269 57.537 56.287 -0.033 0.000 0.942 430 K CB -0.118 32.359 32.500 -0.039 0.000 0.724 430 K HN 0.257 nan 8.250 nan 0.000 0.446 431 C N 1.022 120.322 119.300 -0.000 0.000 2.429 431 C HA -0.067 4.428 4.460 0.058 0.000 0.277 431 C C 2.537 177.615 174.990 0.147 0.000 1.262 431 C CA 0.566 59.628 59.018 0.073 0.000 1.733 431 C CB -0.762 27.103 27.740 0.208 0.000 2.010 431 C HN 0.407 nan 8.230 nan 0.000 0.483 432 L N 0.363 121.685 121.223 0.165 0.000 2.056 432 L HA -0.141 4.234 4.340 0.058 0.000 0.207 432 L C 2.615 179.570 176.870 0.140 0.000 1.078 432 L CA 1.546 56.512 54.840 0.211 0.000 0.749 432 L CB -0.690 41.456 42.059 0.146 0.000 0.901 432 L HN 0.402 nan 8.230 nan 0.000 0.433 433 E N 0.053 120.295 120.200 0.070 0.000 2.153 433 E HA -0.197 4.188 4.350 0.058 0.000 0.194 433 E C 1.980 178.619 176.600 0.065 0.000 0.988 433 E CA 1.057 57.488 56.400 0.052 0.000 0.811 433 E CB -0.118 29.593 29.700 0.019 0.000 0.746 433 E HN 0.487 nan 8.360 nan 0.000 0.466 434 A N 0.803 123.661 122.820 0.063 0.000 2.238 434 A HA 0.041 4.396 4.320 0.058 0.000 0.208 434 A C 0.686 178.335 177.584 0.109 0.000 1.177 434 A CA 0.313 52.388 52.037 0.064 0.000 0.804 434 A CB 0.209 19.221 19.000 0.021 0.000 0.823 434 A HN 0.011 nan 8.150 nan 0.000 0.482 435 T N 0.312 114.940 114.554 0.122 0.000 2.855 435 T HA 0.532 4.917 4.350 0.058 0.000 0.281 435 T C -0.578 174.145 174.700 0.038 0.000 1.007 435 T CA -0.363 61.796 62.100 0.097 0.000 1.009 435 T CB 1.677 70.593 68.868 0.079 0.000 0.983 435 T HN 0.367 nan 8.240 nan 0.000 0.455 436 Q N 1.246 121.011 119.800 -0.057 0.000 2.356 436 Q HA 0.489 4.864 4.340 0.058 0.000 0.270 436 Q C -1.475 174.452 176.000 -0.121 0.000 1.058 436 Q CA -0.661 55.160 55.803 0.030 0.000 0.802 436 Q CB 1.915 30.708 28.738 0.091 0.000 1.303 436 Q HN 0.544 nan 8.270 nan 0.000 0.444 437 F N 2.450 122.543 119.950 0.239 0.000 2.385 437 F HA 0.416 4.978 4.527 0.058 0.000 0.360 437 F C 0.249 176.226 175.800 0.294 0.000 1.122 437 F CA -0.774 57.403 58.000 0.294 0.000 1.090 437 F CB 0.810 40.048 39.000 0.396 0.000 1.150 437 F HN 0.126 nan 8.300 nan 0.000 0.472 438 R N 3.240 123.959 120.500 0.365 0.000 2.407 438 R HA 0.415 4.790 4.340 0.058 0.000 0.303 438 R C -2.832 173.626 176.300 0.263 0.000 0.981 438 R CA -2.634 53.642 56.100 0.294 0.000 0.905 438 R CB 0.763 31.174 30.300 0.185 0.000 1.099 438 R HN 0.252 nan 8.270 nan 0.000 0.459 439 P HA -0.044 nan 4.420 nan 0.000 0.264 439 P C -0.355 176.910 177.300 -0.059 0.000 1.193 439 P CA 0.368 63.411 63.100 -0.095 0.000 0.763 439 P CB 0.481 32.175 31.700 -0.010 0.000 0.810 440 A N 3.726 126.448 122.820 -0.163 0.000 2.520 440 A HA 0.125 4.480 4.320 0.058 0.000 0.235 440 A C 0.423 178.114 177.584 0.177 0.000 1.065 440 A CA 0.252 52.307 52.037 0.029 0.000 0.764 440 A CB -0.305 18.638 19.000 -0.095 0.000 1.002 440 A HN 0.496 nan 8.150 nan 0.000 0.502 441 S N 1.500 117.415 115.700 0.357 0.000 2.457 441 S HA 0.171 4.676 4.470 0.058 0.000 0.294 441 S C 1.706 176.479 174.600 0.287 0.000 1.201 441 S CA 0.304 58.652 58.200 0.248 0.000 1.112 441 S CB 0.311 63.645 63.200 0.223 0.000 1.018 441 S HN 0.973 nan 8.310 nan 0.000 0.511 442 T N 0.360 115.032 114.554 0.197 0.000 3.007 442 T HA -0.179 4.206 4.350 0.058 0.000 0.270 442 T C 1.551 176.383 174.700 0.221 0.000 1.107 442 T CA 1.073 63.309 62.100 0.227 0.000 1.118 442 T CB -0.360 68.642 68.868 0.224 0.000 0.889 442 T HN 0.808 nan 8.240 nan 0.000 0.506 443 E N -0.349 119.917 120.200 0.110 0.000 2.204 443 E HA -0.177 4.208 4.350 0.058 0.000 0.194 443 E C 1.460 178.042 176.600 -0.029 0.000 0.989 443 E CA 0.900 57.309 56.400 0.014 0.000 0.824 443 E CB -0.374 29.125 29.700 -0.335 0.000 0.756 443 E HN 0.583 nan 8.360 nan 0.000 0.477 444 Y N -0.326 119.939 120.300 -0.060 0.000 2.422 444 Y HA 0.235 4.821 4.550 0.060 0.000 0.291 444 Y C 0.473 176.123 175.900 -0.416 0.000 1.144 444 Y CA -0.222 57.697 58.100 -0.302 0.000 1.208 444 Y CB 0.349 38.497 38.460 -0.519 0.000 1.195 444 Y HN -0.068 nan 8.280 nan 0.000 0.535 445 F N 0.617 120.734 119.950 0.277 0.000 2.319 445 F HA 0.405 4.966 4.527 0.057 0.000 0.356 445 F C 1.087 176.945 175.800 0.097 0.000 1.100 445 F CA -0.951 57.151 58.000 0.171 0.000 1.220 445 F CB 0.499 39.593 39.000 0.156 0.000 1.506 445 F HN -0.178 nan 8.300 nan 0.000 0.512 446 R N 0.879 121.493 120.500 0.190 0.000 2.127 446 R HA -0.114 4.261 4.340 0.058 0.000 0.238 446 R C 2.133 178.449 176.300 0.027 0.000 1.134 446 R CA 1.246 57.404 56.100 0.096 0.000 0.975 446 R CB -0.275 30.058 30.300 0.055 0.000 0.865 446 R HN 0.749 nan 8.270 nan 0.000 0.447 447 G N -0.098 108.718 108.800 0.026 0.000 2.920 447 G HA2 0.292 4.287 3.960 0.058 0.000 0.208 447 G HA3 0.292 4.287 3.960 0.058 0.000 0.208 447 G C 0.629 175.486 174.900 -0.072 0.000 1.159 447 G CA 0.299 45.342 45.100 -0.094 0.000 0.784 447 G HN 0.569 nan 8.290 nan 0.000 0.535 448 G N -1.062 107.730 108.800 -0.014 0.000 2.542 448 G HA2 0.414 4.409 3.960 0.058 0.000 0.235 448 G HA3 0.414 4.409 3.960 0.058 0.000 0.235 448 G C 0.515 175.297 174.900 -0.198 0.000 1.286 448 G CA 0.238 45.266 45.100 -0.119 0.000 0.904 448 G HN 2.218 nan 8.290 nan 0.000 0.577 449 G N -2.991 105.540 108.800 -0.447 0.000 2.373 449 G HA2 0.513 4.508 3.960 0.058 0.000 0.634 449 G HA3 0.513 4.508 3.960 0.058 0.000 0.634 449 G C -1.169 173.192 174.900 -0.898 0.000 1.267 449 G CA 0.227 45.025 45.100 -0.504 0.000 1.008 449 G HN 1.920 nan 8.290 nan 0.000 0.497 450 Y N 0.645 120.774 120.300 -0.285 0.000 2.354 450 Y HA 0.635 5.220 4.550 0.058 0.000 0.330 450 Y C 0.746 176.646 175.900 -0.000 0.000 1.011 450 Y CA -0.178 57.804 58.100 -0.196 0.000 1.099 450 Y CB 2.310 40.494 38.460 -0.460 0.000 1.179 450 Y HN 0.954 nan 8.280 nan 0.000 0.442 451 S N 0.587 116.382 115.700 0.159 0.000 2.646 451 S HA 0.563 5.068 4.470 0.058 0.000 0.276 451 S C -0.216 174.459 174.600 0.125 0.000 1.222 451 S CA -0.791 57.480 58.200 0.118 0.000 1.014 451 S CB 1.354 64.679 63.200 0.207 0.000 0.991 451 S HN 0.517 nan 8.310 nan 0.000 0.533 452 T N 2.291 116.840 114.554 -0.008 0.000 2.728 452 T HA 0.336 4.721 4.350 0.058 0.000 0.296 452 T C -0.808 173.750 174.700 -0.236 0.000 0.940 452 T CA -0.245 61.742 62.100 -0.188 0.000 1.013 452 T CB 0.382 69.151 68.868 -0.165 0.000 0.912 452 T HN 0.721 nan 8.240 nan 0.000 0.484 453 D N 4.045 124.326 120.400 -0.200 0.000 2.441 453 D HA 0.496 5.171 4.640 0.058 0.000 0.231 453 D C -0.695 175.598 176.300 -0.011 0.000 1.073 453 D CA -0.715 53.222 54.000 -0.105 0.000 0.850 453 D CB 0.172 40.981 40.800 0.016 0.000 1.062 453 D HN 0.333 nan 8.370 nan 0.000 0.524 454 F N 2.128 122.091 119.950 0.022 0.000 2.715 454 F HA 0.718 5.280 4.527 0.058 0.000 0.318 454 F C -2.358 173.464 175.800 0.037 0.000 1.141 454 F CA -1.650 56.362 58.000 0.019 0.000 0.950 454 F CB 0.791 39.791 39.000 0.000 0.000 1.374 454 F HN 0.098 nan 8.300 nan 0.000 0.477 455 L N 1.734 123.238 121.223 0.468 0.000 2.446 455 L HA 0.597 4.972 4.340 0.058 0.000 0.268 455 L C -0.642 176.346 176.870 0.196 0.000 0.975 455 L CA -0.102 54.892 54.840 0.256 0.000 0.848 455 L CB 1.474 43.530 42.059 -0.004 0.000 1.225 455 L HN 0.812 nan 8.230 nan 0.000 0.410 456 T N 4.180 118.870 114.554 0.227 0.000 2.902 456 T HA 0.127 4.512 4.350 0.058 0.000 0.301 456 T C 0.268 175.029 174.700 0.102 0.000 1.012 456 T CA -0.001 62.166 62.100 0.111 0.000 1.151 456 T CB -0.002 68.965 68.868 0.165 0.000 0.946 456 T HN 0.494 nan 8.240 nan 0.000 0.542 457 K N 2.006 122.439 120.400 0.056 0.000 2.436 457 K HA 0.316 4.671 4.320 0.058 0.000 0.275 457 K C 1.070 177.738 176.600 0.115 0.000 0.999 457 K CA -0.373 55.954 56.287 0.066 0.000 0.980 457 K CB 0.484 33.005 32.500 0.035 0.000 0.919 457 K HN 0.733 nan 8.250 nan 0.000 0.484 458 G N -0.377 108.494 108.800 0.119 0.000 2.562 458 G HA2 0.414 4.409 3.960 0.058 0.000 0.275 458 G HA3 0.414 4.409 3.960 0.058 0.000 0.275 458 G C 0.703 175.690 174.900 0.144 0.000 1.196 458 G CA -0.050 45.141 45.100 0.151 0.000 0.908 458 G HN 0.743 nan 8.290 nan 0.000 0.524 459 G N -1.075 107.833 108.800 0.181 0.000 2.176 459 G HA2 -0.260 3.735 3.960 0.058 0.000 0.253 459 G HA3 -0.260 3.735 3.960 0.058 0.000 0.253 459 G C 0.429 175.499 174.900 0.284 0.000 0.979 459 G CA 0.619 45.830 45.100 0.184 0.000 0.641 459 G HN 0.828 nan 8.290 nan 0.000 0.530 460 M N 2.788 122.560 119.600 0.287 0.000 2.144 460 M HA 0.459 4.974 4.480 0.058 0.000 0.356 460 M C -2.051 174.374 176.300 0.207 0.000 1.217 460 M CA -2.233 53.230 55.300 0.272 0.000 1.087 460 M CB 1.344 34.093 32.600 0.248 0.000 1.609 460 M HN 0.004 nan 8.290 nan 0.000 0.467 461 P HA 0.196 nan 4.420 nan 0.000 0.276 461 P C -1.316 175.783 177.300 -0.335 0.000 1.235 461 P CA -0.169 62.584 63.100 -0.578 0.000 0.772 461 P CB 0.703 31.828 31.700 -0.957 0.000 0.871 462 V N 0.134 119.982 119.914 -0.110 0.000 3.181 462 V HA 0.812 4.967 4.120 0.058 0.000 0.308 462 V C -0.768 175.404 176.094 0.131 0.000 1.214 462 V CA -0.774 61.541 62.300 0.025 0.000 1.053 462 V CB 1.934 33.822 31.823 0.107 0.000 1.069 462 V HN 0.455 nan 8.190 nan 0.000 0.441 463 T N 3.031 117.620 114.554 0.058 0.000 2.928 463 T HA 0.671 5.056 4.350 0.058 0.000 0.296 463 T C -0.448 174.244 174.700 -0.014 0.000 1.000 463 T CA -0.175 61.963 62.100 0.062 0.000 0.989 463 T CB 1.126 70.034 68.868 0.067 0.000 1.005 463 T HN 1.082 nan 8.240 nan 0.000 0.442 464 I N 0.850 121.375 120.570 -0.075 0.000 2.525 464 I HA 0.925 5.130 4.170 0.058 0.000 0.301 464 I C -0.064 176.165 176.117 0.187 0.000 0.992 464 I CA -0.620 60.609 61.300 -0.118 0.000 1.162 464 I CB 1.880 39.572 38.000 -0.514 0.000 1.332 464 I HN 0.672 nan 8.210 nan 0.000 0.458 465 S N 3.788 119.650 115.700 0.270 0.000 2.607 465 S HA 0.852 5.357 4.470 0.058 0.000 0.273 465 S C -0.828 173.968 174.600 0.326 0.000 1.148 465 S CA -0.968 57.448 58.200 0.360 0.000 0.833 465 S CB 2.180 65.501 63.200 0.201 0.000 1.130 465 S HN 0.960 nan 8.310 nan 0.000 0.470 466 R N 0.290 120.846 120.500 0.093 0.000 2.522 466 R HA 0.643 5.018 4.340 0.058 0.000 0.273 466 R C -2.369 173.807 176.300 -0.206 0.000 1.133 466 R CA -0.610 55.441 56.100 -0.081 0.000 0.969 466 R CB 1.169 31.342 30.300 -0.211 0.000 1.235 466 R HN 0.837 nan 8.270 nan 0.000 0.433 467 L N 3.870 124.970 121.223 -0.205 0.000 2.289 467 L HA 0.645 5.020 4.340 0.058 0.000 0.285 467 L C -1.085 175.596 176.870 -0.315 0.000 1.049 467 L CA -0.007 54.681 54.840 -0.253 0.000 0.804 467 L CB 1.225 43.101 42.059 -0.305 0.000 1.195 467 L HN 0.718 nan 8.230 nan 0.000 0.428 468 N N 5.138 123.643 118.700 -0.325 0.000 2.312 468 N HA 0.546 5.321 4.740 0.058 0.000 0.296 468 N C -1.316 173.987 175.510 -0.345 0.000 1.193 468 N CA -0.384 52.480 53.050 -0.311 0.000 0.773 468 N CB 2.439 40.767 38.487 -0.265 0.000 1.435 468 N HN 0.502 nan 8.380 nan 0.000 0.484 469 I N 1.534 121.916 120.570 -0.312 0.000 2.382 469 I HA 0.310 4.515 4.170 0.058 0.000 0.286 469 I C -0.642 175.364 176.117 -0.184 0.000 1.002 469 I CA -0.800 60.321 61.300 -0.298 0.000 1.135 469 I CB 1.755 39.556 38.000 -0.332 0.000 1.288 469 I HN -0.008 nan 8.210 nan 0.000 0.448 470 V N 5.962 125.789 119.914 -0.145 0.000 2.417 470 V HA 0.294 4.449 4.120 0.058 0.000 0.291 470 V C 0.166 176.224 176.094 -0.060 0.000 1.024 470 V CA -0.988 61.257 62.300 -0.092 0.000 0.861 470 V CB 1.786 33.564 31.823 -0.074 0.000 0.985 470 V HN 0.572 nan 8.190 nan 0.000 0.436 471 K N 3.316 123.688 120.400 -0.047 0.000 2.484 471 K HA 0.394 4.749 4.320 0.058 0.000 0.280 471 K C 1.110 177.701 176.600 -0.015 0.000 1.013 471 K CA 1.390 57.661 56.287 -0.026 0.000 1.029 471 K CB 0.036 32.523 32.500 -0.023 0.000 0.902 471 K HN 1.123 nan 8.250 nan 0.000 0.481 472 G N 2.693 111.492 108.800 -0.002 0.000 2.175 472 G HA2 -0.271 3.724 3.960 0.058 0.000 0.244 472 G HA3 -0.271 3.724 3.960 0.058 0.000 0.244 472 G C 0.200 175.111 174.900 0.018 0.000 0.982 472 G CA 0.356 45.460 45.100 0.006 0.000 0.641 472 G HN 0.606 nan 8.290 nan 0.000 0.527 473 L N -1.152 120.081 121.223 0.016 0.000 2.658 473 L HA 0.663 5.038 4.340 0.058 0.000 0.222 473 L C 1.545 178.426 176.870 0.019 0.000 1.033 473 L CA 2.471 57.333 54.840 0.037 0.000 0.949 473 L CB 0.252 42.340 42.059 0.048 0.000 1.698 473 L HN 1.912 nan 8.230 nan 0.000 0.498 474 G N 0.185 108.968 108.800 -0.030 0.000 2.482 474 G HA2 -0.123 3.872 3.960 0.058 0.000 0.214 474 G HA3 -0.123 3.872 3.960 0.058 0.000 0.214 474 G C -2.644 172.130 174.900 -0.210 0.000 1.271 474 G CA -0.281 44.769 45.100 -0.083 0.000 0.944 474 G HN 0.346 nan 8.290 nan 0.000 0.568 475 P HA 0.484 nan 4.420 nan 0.000 0.271 475 P C -0.583 176.554 177.300 -0.271 0.000 1.216 475 P CA 0.235 63.056 63.100 -0.465 0.000 0.776 475 P CB 1.779 33.079 31.700 -0.667 0.000 0.881 476 V N 4.614 124.383 119.914 -0.241 0.000 2.891 476 V HA 0.449 4.604 4.120 0.058 0.000 0.304 476 V C -1.493 174.508 176.094 -0.154 0.000 1.171 476 V CA -0.952 61.252 62.300 -0.159 0.000 0.943 476 V CB 2.170 33.930 31.823 -0.105 0.000 1.037 476 V HN 0.386 nan 8.190 nan 0.000 0.427 477 L N 6.412 127.578 121.223 -0.096 0.000 2.329 477 L HA 0.725 5.100 4.340 0.058 0.000 0.279 477 L C -0.275 176.556 176.870 -0.065 0.000 1.014 477 L CA 0.269 55.069 54.840 -0.067 0.000 0.814 477 L CB 1.903 43.979 42.059 0.027 0.000 1.257 477 L HN 0.835 nan 8.230 nan 0.000 0.424 478 Q N 4.639 124.357 119.800 -0.137 0.000 2.365 478 Q HA 0.760 5.135 4.340 0.058 0.000 0.269 478 Q C -1.446 174.576 176.000 0.037 0.000 1.061 478 Q CA -0.808 54.918 55.803 -0.129 0.000 0.816 478 Q CB 2.564 31.026 28.738 -0.460 0.000 1.325 478 Q HN 0.626 nan 8.270 nan 0.000 0.446 479 I N 0.849 121.573 120.570 0.257 0.000 2.647 479 I HA 0.728 4.933 4.170 0.058 0.000 0.295 479 I C -1.190 175.243 176.117 0.525 0.000 1.078 479 I CA -1.128 60.390 61.300 0.363 0.000 1.048 479 I CB 2.481 40.620 38.000 0.232 0.000 1.239 479 I HN 0.854 nan 8.210 nan 0.000 0.421 480 A N 4.840 127.952 122.820 0.486 0.000 2.569 480 A HA 0.522 4.877 4.320 0.058 0.000 0.282 480 A C -0.729 177.064 177.584 0.348 0.000 1.165 480 A CA -0.572 51.777 52.037 0.519 0.000 0.747 480 A CB 0.623 20.034 19.000 0.685 0.000 1.215 480 A HN 0.729 nan 8.150 nan 0.000 0.431 481 E N 0.831 121.115 120.200 0.140 0.000 2.349 481 E HA 0.609 4.994 4.350 0.058 0.000 0.265 481 E C 0.662 177.309 176.600 0.078 0.000 1.064 481 E CA 0.364 56.757 56.400 -0.012 0.000 0.886 481 E CB 1.571 31.039 29.700 -0.387 0.000 1.036 481 E HN 0.880 nan 8.360 nan 0.000 0.413 482 G N 0.818 109.693 108.800 0.125 0.000 2.450 482 G HA2 0.319 4.314 3.960 0.058 0.000 0.273 482 G HA3 0.319 4.314 3.960 0.058 0.000 0.273 482 G C -1.957 172.990 174.900 0.078 0.000 1.221 482 G CA -0.644 44.550 45.100 0.157 0.000 0.900 482 G HN 0.390 nan 8.290 nan 0.000 0.483 483 Y N -0.334 120.103 120.300 0.229 0.000 2.588 483 Y HA 0.624 5.210 4.550 0.059 0.000 0.343 483 Y C 0.627 176.690 175.900 0.271 0.000 1.065 483 Y CA -0.275 57.971 58.100 0.244 0.000 1.038 483 Y CB 2.204 40.754 38.460 0.150 0.000 1.297 483 Y HN 0.756 nan 8.280 nan 0.000 0.467 484 T N -0.299 114.516 114.554 0.434 0.000 2.913 484 T HA 0.725 5.110 4.350 0.058 0.000 0.287 484 T C -0.370 174.519 174.700 0.315 0.000 1.008 484 T CA -0.563 61.766 62.100 0.382 0.000 1.067 484 T CB 1.057 70.111 68.868 0.309 0.000 0.996 484 T HN 0.774 nan 8.240 nan 0.000 0.513 485 V N -1.474 118.621 119.914 0.301 0.000 3.102 485 V HA 0.707 4.862 4.120 0.058 0.000 0.312 485 V C -1.294 174.914 176.094 0.190 0.000 1.135 485 V CA -1.177 61.246 62.300 0.205 0.000 1.022 485 V CB 2.206 34.118 31.823 0.150 0.000 1.056 485 V HN 0.900 nan 8.190 nan 0.000 0.436 486 D N 1.975 122.433 120.400 0.097 0.000 2.192 486 D HA 0.688 5.363 4.640 0.058 0.000 0.246 486 D C -0.644 175.631 176.300 -0.041 0.000 1.042 486 D CA -0.023 54.008 54.000 0.051 0.000 0.847 486 D CB 2.336 43.154 40.800 0.030 0.000 1.186 486 D HN 0.552 nan 8.370 nan 0.000 0.461 487 L N 2.082 123.233 121.223 -0.119 0.000 2.330 487 L HA 0.426 4.801 4.340 0.058 0.000 0.271 487 L C -2.185 174.550 176.870 -0.224 0.000 1.013 487 L CA -1.958 52.732 54.840 -0.250 0.000 0.816 487 L CB 1.675 43.462 42.059 -0.453 0.000 1.287 487 L HN 0.035 nan 8.230 nan 0.000 0.435 488 P HA -0.018 nan 4.420 nan 0.000 0.266 488 P C 0.465 177.650 177.300 -0.191 0.000 1.195 488 P CA 0.038 62.962 63.100 -0.293 0.000 0.768 488 P CB 0.655 32.063 31.700 -0.487 0.000 0.838 489 E N 1.857 121.998 120.200 -0.098 0.000 2.086 489 E HA -0.337 4.048 4.350 0.058 0.000 0.200 489 E C 1.519 178.109 176.600 -0.017 0.000 1.012 489 E CA 1.356 57.744 56.400 -0.021 0.000 0.812 489 E CB -0.001 29.693 29.700 -0.010 0.000 0.743 489 E HN 0.402 nan 8.360 nan 0.000 0.453 490 E N 0.109 120.261 120.200 -0.080 0.000 2.150 490 E HA -0.124 4.261 4.350 0.058 0.000 0.193 490 E C 2.109 178.627 176.600 -0.138 0.000 0.985 490 E CA 0.719 57.066 56.400 -0.088 0.000 0.814 490 E CB 0.018 29.663 29.700 -0.092 0.000 0.752 490 E HN 0.192 nan 8.360 nan 0.000 0.466 491 V N 0.360 120.137 119.914 -0.228 0.000 2.307 491 V HA -0.246 3.909 4.120 0.058 0.000 0.245 491 V C 2.447 178.376 176.094 -0.274 0.000 1.045 491 V CA 2.168 64.281 62.300 -0.311 0.000 1.024 491 V CB -0.759 30.744 31.823 -0.534 0.000 0.651 491 V HN 0.386 nan 8.190 nan 0.000 0.449 492 H N 0.838 119.750 119.070 -0.262 0.000 2.319 492 H HA -0.197 4.394 4.556 0.058 0.000 0.299 492 H C 2.043 177.358 175.328 -0.022 0.000 1.092 492 H CA 2.273 58.252 56.048 -0.116 0.000 1.302 492 H CB -0.369 29.417 29.762 0.039 0.000 1.373 492 H HN 0.377 nan 8.280 nan 0.000 0.497 493 D N -0.145 120.163 120.400 -0.154 0.000 2.133 493 D HA -0.156 4.519 4.640 0.058 0.000 0.195 493 D C 2.454 178.649 176.300 -0.175 0.000 0.997 493 D CA 1.546 55.447 54.000 -0.165 0.000 0.840 493 D CB -0.385 40.393 40.800 -0.037 0.000 0.947 493 D HN 0.329 nan 8.370 nan 0.000 0.452 494 V N 1.009 120.825 119.914 -0.164 0.000 2.307 494 V HA -0.194 3.961 4.120 0.058 0.000 0.245 494 V C 2.656 178.665 176.094 -0.141 0.000 1.045 494 V CA 1.080 63.300 62.300 -0.133 0.000 1.024 494 V CB -0.452 31.291 31.823 -0.132 0.000 0.651 494 V HN 0.198 nan 8.190 nan 0.000 0.449 495 L N 0.087 121.156 121.223 -0.256 0.000 2.083 495 L HA -0.179 4.196 4.340 0.058 0.000 0.209 495 L C 2.389 179.267 176.870 0.014 0.000 1.083 495 L CA 1.984 56.679 54.840 -0.242 0.000 0.752 495 L CB -0.737 40.959 42.059 -0.604 0.000 0.899 495 L HN 0.408 nan 8.230 nan 0.000 0.433 496 D N 0.323 120.656 120.400 -0.112 0.000 2.097 496 D HA -0.175 4.500 4.640 0.058 0.000 0.197 496 D C 2.141 178.434 176.300 -0.012 0.000 0.984 496 D CA 1.195 55.148 54.000 -0.077 0.000 0.826 496 D CB 0.175 40.721 40.800 -0.423 0.000 0.973 496 D HN -0.060 nan 8.370 nan 0.000 0.460 497 K N 0.280 120.650 120.400 -0.050 0.000 2.147 497 K HA -0.115 4.240 4.320 0.058 0.000 0.205 497 K C 1.996 178.596 176.600 -0.000 0.000 1.049 497 K CA 0.924 57.195 56.287 -0.026 0.000 0.936 497 K CB -0.365 32.115 32.500 -0.033 0.000 0.722 497 K HN 0.478 nan 8.250 nan 0.000 0.446 498 R N -0.049 120.478 120.500 0.046 0.000 2.320 498 R HA 0.132 4.507 4.340 0.058 0.000 0.211 498 R C 0.795 177.156 176.300 0.103 0.000 0.931 498 R CA 0.428 56.572 56.100 0.074 0.000 1.071 498 R CB 0.064 30.438 30.300 0.122 0.000 1.025 498 R HN -0.114 nan 8.270 nan 0.000 0.495 499 T N -0.435 114.183 114.554 0.106 0.000 3.479 499 T HA 0.157 4.542 4.350 0.058 0.000 0.197 499 T C -0.278 174.387 174.700 -0.057 0.000 0.912 499 T CA 0.062 62.229 62.100 0.111 0.000 1.281 499 T CB 0.393 69.438 68.868 0.295 0.000 1.588 499 T HN 0.085 nan 8.240 nan 0.000 0.389 500 D N 1.306 121.646 120.400 -0.099 0.000 2.752 500 D HA 0.201 4.876 4.640 0.058 0.000 0.242 500 D C -2.145 174.030 176.300 -0.209 0.000 1.295 500 D CA -0.894 52.888 54.000 -0.364 0.000 0.846 500 D CB 1.741 42.033 40.800 -0.845 0.000 1.454 500 D HN 0.114 nan 8.370 nan 0.000 0.535 501 P HA -0.128 nan 4.420 nan 0.000 0.226 501 P C 1.119 178.420 177.300 0.001 0.000 1.146 501 P CA 0.999 64.084 63.100 -0.025 0.000 0.773 501 P CB 0.029 31.716 31.700 -0.023 0.000 0.772 502 T N -6.941 107.578 114.554 -0.059 0.000 3.107 502 T HA 0.078 4.463 4.350 0.058 0.000 0.249 502 T C 0.296 175.155 174.700 0.265 0.000 1.096 502 T CA -0.438 61.702 62.100 0.067 0.000 1.012 502 T CB -0.342 68.570 68.868 0.074 0.000 0.977 502 T HN -0.104 nan 8.240 nan 0.000 0.527 503 W N 2.412 123.698 121.300 -0.023 0.000 2.576 503 W HA 0.544 5.240 4.660 0.060 0.000 0.360 503 W C -2.693 173.712 176.519 -0.190 0.000 1.109 503 W CA -3.240 54.048 57.345 -0.095 0.000 1.237 503 W CB 0.225 29.650 29.460 -0.059 0.000 1.369 503 W HN -0.157 nan 8.180 nan 0.000 0.609 504 P HA 0.123 nan 4.420 nan 0.000 0.282 504 P C -0.351 176.819 177.300 -0.216 0.000 1.262 504 P CA 0.123 62.913 63.100 -0.517 0.000 0.773 504 P CB 1.165 32.174 31.700 -1.152 0.000 0.879 505 T N 2.833 117.345 114.554 -0.071 0.000 2.824 505 T HA 0.466 4.851 4.350 0.058 0.000 0.280 505 T C -0.186 174.521 174.700 0.012 0.000 0.995 505 T CA -0.003 62.098 62.100 0.001 0.000 1.009 505 T CB 0.672 69.566 68.868 0.043 0.000 0.955 505 T HN 0.276 nan 8.240 nan 0.000 0.452 506 T N 2.984 117.505 114.554 -0.055 0.000 2.937 506 T HA 0.328 4.713 4.350 0.058 0.000 0.297 506 T C -1.079 173.631 174.700 0.016 0.000 0.991 506 T CA -0.613 61.518 62.100 0.051 0.000 0.990 506 T CB 0.586 69.540 68.868 0.144 0.000 0.991 506 T HN 0.519 nan 8.240 nan 0.000 0.440 507 W N 3.704 125.166 121.300 0.269 0.000 2.332 507 W HA 0.611 5.306 4.660 0.059 0.000 0.306 507 W C -0.326 176.385 176.519 0.320 0.000 1.149 507 W CA -0.928 56.569 57.345 0.255 0.000 1.271 507 W CB 0.615 30.162 29.460 0.145 0.000 1.243 507 W HN 0.540 nan 8.180 nan 0.000 0.459 508 F N 4.532 124.719 119.950 0.396 0.000 2.469 508 F HA 0.732 5.295 4.527 0.059 0.000 0.332 508 F C -1.013 174.954 175.800 0.279 0.000 1.103 508 F CA -1.383 56.786 58.000 0.281 0.000 0.979 508 F CB 1.119 40.227 39.000 0.180 0.000 1.137 508 F HN -0.066 nan 8.300 nan 0.000 0.463 509 V N 7.721 127.299 119.914 -0.561 0.000 2.443 509 V HA 0.411 4.566 4.120 0.058 0.000 0.293 509 V C -2.282 173.287 176.094 -0.876 0.000 1.021 509 V CA -1.622 60.380 62.300 -0.496 0.000 0.848 509 V CB 1.678 33.448 31.823 -0.089 0.000 0.998 509 V HN 0.637 nan 8.190 nan 0.000 0.424 510 P HA 0.245 nan 4.420 nan 0.000 0.282 510 P C -0.735 176.563 177.300 -0.003 0.000 1.249 510 P CA -0.582 62.329 63.100 -0.316 0.000 0.806 510 P CB 0.933 32.683 31.700 0.083 0.000 0.984 511 N N 1.902 120.635 118.700 0.055 0.000 2.492 511 N HA 0.155 4.930 4.740 0.058 0.000 0.262 511 N C 0.077 175.636 175.510 0.082 0.000 1.202 511 N CA 0.159 53.240 53.050 0.052 0.000 0.926 511 N CB -0.001 38.470 38.487 -0.027 0.000 1.078 511 N HN 0.374 nan 8.380 nan 0.000 0.454 512 L N 0.671 121.952 121.223 0.096 0.000 2.344 512 L HA 0.407 4.782 4.340 0.058 0.000 0.272 512 L C 1.579 178.498 176.870 0.082 0.000 1.035 512 L CA -0.451 54.477 54.840 0.147 0.000 0.807 512 L CB 1.560 43.698 42.059 0.132 0.000 1.237 512 L HN 0.652 nan 8.230 nan 0.000 0.442 513 T N -3.671 110.953 114.554 0.116 0.000 2.975 513 T HA 0.226 4.611 4.350 0.058 0.000 0.257 513 T C 1.154 175.901 174.700 0.079 0.000 1.003 513 T CA 0.419 62.557 62.100 0.064 0.000 0.932 513 T CB 0.724 69.613 68.868 0.035 0.000 1.087 513 T HN 0.936 nan 8.240 nan 0.000 0.512 514 G N 1.081 109.943 108.800 0.104 0.000 2.179 514 G HA2 -0.195 3.800 3.960 0.058 0.000 0.260 514 G HA3 -0.195 3.800 3.960 0.058 0.000 0.260 514 G C -0.210 174.737 174.900 0.079 0.000 0.977 514 G CA 0.376 45.524 45.100 0.081 0.000 0.641 514 G HN 0.707 nan 8.290 nan 0.000 0.533 515 E N -1.401 118.860 120.200 0.101 0.000 2.445 515 E HA 0.565 4.950 4.350 0.058 0.000 0.273 515 E C 1.018 177.688 176.600 0.117 0.000 0.961 515 E CA -0.635 55.817 56.400 0.087 0.000 0.807 515 E CB 1.416 31.157 29.700 0.068 0.000 1.362 515 E HN 1.294 nan 8.360 nan 0.000 0.453 516 G N 0.942 109.791 108.800 0.081 0.000 2.614 516 G HA2 -0.381 3.614 3.960 0.058 0.000 0.303 516 G HA3 -0.381 3.614 3.960 0.058 0.000 0.303 516 G C 0.701 175.622 174.900 0.035 0.000 1.270 516 G CA 0.531 45.675 45.100 0.073 0.000 0.988 516 G HN 0.761 nan 8.290 nan 0.000 0.551 517 A N -1.010 121.800 122.820 -0.016 0.000 2.278 517 A HA 0.615 4.970 4.320 0.058 0.000 0.212 517 A C 1.053 178.358 177.584 -0.466 0.000 1.213 517 A CA 1.084 52.972 52.037 -0.248 0.000 0.840 517 A CB -0.215 18.570 19.000 -0.359 0.000 0.866 517 A HN 0.716 nan 8.150 nan 0.000 0.489 518 F N -0.510 119.455 119.950 0.026 0.000 2.855 518 F HA 0.285 4.846 4.527 0.057 0.000 0.317 518 F C 1.398 177.216 175.800 0.030 0.000 1.169 518 F CA -0.289 57.731 58.000 0.034 0.000 1.299 518 F CB 0.491 39.513 39.000 0.036 0.000 0.962 518 F HN 0.053 nan 8.300 nan 0.000 0.506 519 K N 0.411 120.879 120.400 0.115 0.000 2.155 519 K HA -0.018 4.337 4.320 0.058 0.000 0.203 519 K C -0.226 176.427 176.600 0.088 0.000 1.052 519 K CA 1.191 57.535 56.287 0.094 0.000 0.948 519 K CB -0.025 32.513 32.500 0.063 0.000 0.728 519 K HN 0.411 nan 8.250 nan 0.000 0.448 520 D N -3.156 117.288 120.400 0.073 0.000 2.639 520 D HA 0.057 4.732 4.640 0.058 0.000 0.271 520 D C 0.557 176.881 176.300 0.041 0.000 1.254 520 D CA -0.757 53.288 54.000 0.075 0.000 0.810 520 D CB 0.965 41.814 40.800 0.081 0.000 1.351 520 D HN -0.309 nan 8.370 nan 0.000 0.427 521 V N -0.171 119.780 119.914 0.062 0.000 2.407 521 V HA -0.248 3.907 4.120 0.058 0.000 0.248 521 V C 1.975 177.943 176.094 -0.210 0.000 1.055 521 V CA 1.852 64.170 62.300 0.030 0.000 1.049 521 V CB -1.048 30.899 31.823 0.205 0.000 0.662 521 V HN 0.663 nan 8.190 nan 0.000 0.455 522 Y N 1.647 121.601 120.300 -0.576 0.000 2.128 522 Y HA -0.284 4.302 4.550 0.060 0.000 0.284 522 Y C 2.696 178.352 175.900 -0.406 0.000 1.154 522 Y CA 1.991 59.538 58.100 -0.921 0.000 1.149 522 Y CB -0.435 37.598 38.460 -0.711 0.000 0.976 522 Y HN 0.216 nan 8.280 nan 0.000 0.505 523 S N -0.471 115.062 115.700 -0.278 0.000 2.399 523 S HA -0.183 4.322 4.470 0.058 0.000 0.231 523 S C 2.077 176.471 174.600 -0.343 0.000 1.022 523 S CA 1.303 59.325 58.200 -0.296 0.000 0.983 523 S CB -0.639 62.496 63.200 -0.108 0.000 0.803 523 S HN 0.368 nan 8.310 nan 0.000 0.480 524 V N 1.792 121.525 119.914 -0.302 0.000 2.295 524 V HA -0.180 3.975 4.120 0.058 0.000 0.246 524 V C 2.238 178.265 176.094 -0.112 0.000 1.049 524 V CA 2.066 64.213 62.300 -0.255 0.000 1.024 524 V CB -0.536 31.220 31.823 -0.111 0.000 0.648 524 V HN 0.527 nan 8.190 nan 0.000 0.447 525 M N 0.485 119.973 119.600 -0.185 0.000 2.200 525 M HA -0.122 4.393 4.480 0.058 0.000 0.265 525 M C 2.001 178.205 176.300 -0.161 0.000 1.066 525 M CA 1.889 57.118 55.300 -0.119 0.000 1.127 525 M CB -0.335 32.198 32.600 -0.111 0.000 1.379 525 M HN 0.386 nan 8.290 nan 0.000 0.420 526 N N 0.835 119.273 118.700 -0.436 0.000 2.289 526 N HA -0.136 4.639 4.740 0.058 0.000 0.184 526 N C 0.880 176.280 175.510 -0.182 0.000 1.016 526 N CA 1.294 54.098 53.050 -0.411 0.000 0.872 526 N CB -0.182 37.858 38.487 -0.745 0.000 0.973 526 N HN 0.450 nan 8.380 nan 0.000 0.433 527 N N -0.797 117.818 118.700 -0.141 0.000 2.280 527 N HA -0.057 4.718 4.740 0.058 0.000 0.192 527 N C -0.632 174.876 175.510 -0.003 0.000 1.109 527 N CA -0.116 52.884 53.050 -0.083 0.000 0.855 527 N CB 0.129 38.536 38.487 -0.132 0.000 0.974 527 N HN 0.342 nan 8.380 nan 0.000 0.482 528 W N 1.065 122.283 121.300 -0.137 0.000 2.253 528 W HA 0.127 4.826 4.660 0.064 0.000 0.322 528 W C 1.054 177.523 176.519 -0.083 0.000 1.342 528 W CA -0.249 57.042 57.345 -0.090 0.000 1.218 528 W CB 0.925 30.345 29.460 -0.066 0.000 1.205 528 W HN 0.047 nan 8.180 nan 0.000 0.551 529 G N 3.211 111.753 108.800 -0.430 0.000 3.088 529 G HA2 0.355 4.350 3.960 0.058 0.000 0.212 529 G HA3 0.355 4.350 3.960 0.058 0.000 0.212 529 G C -0.056 174.724 174.900 -0.200 0.000 1.173 529 G CA 0.517 45.449 45.100 -0.280 0.000 0.779 529 G HN 0.522 nan 8.290 nan 0.000 0.540 530 A N 0.041 122.793 122.820 -0.114 0.000 2.581 530 A HA 0.524 4.879 4.320 0.058 0.000 0.290 530 A C 0.630 178.272 177.584 0.097 0.000 1.119 530 A CA -0.238 51.772 52.037 -0.046 0.000 0.670 530 A CB 0.417 19.354 19.000 -0.105 0.000 1.280 530 A HN 0.054 nan 8.150 nan 0.000 0.425 531 N N 0.040 118.709 118.700 -0.052 0.000 2.467 531 N HA 0.015 4.790 4.740 0.058 0.000 0.184 531 N C 0.204 175.750 175.510 0.060 0.000 1.106 531 N CA 0.794 53.819 53.050 -0.041 0.000 0.892 531 N CB -0.228 38.156 38.487 -0.170 0.000 0.969 531 N HN 0.772 nan 8.380 nan 0.000 0.454 532 H N -0.908 118.216 119.070 0.089 0.000 2.771 532 H HA 0.645 5.236 4.556 0.058 0.000 0.367 532 H C -0.353 175.012 175.328 0.063 0.000 1.172 532 H CA -1.178 54.859 56.048 -0.017 0.000 1.186 532 H CB 2.161 31.811 29.762 -0.187 0.000 1.790 532 H HN 0.319 nan 8.280 nan 0.000 0.556 533 C N -0.377 118.943 119.300 0.034 0.000 3.318 533 C HA 0.749 5.244 4.460 0.058 0.000 0.322 533 C C -0.574 174.322 174.990 -0.156 0.000 1.398 533 C CA -0.896 58.164 59.018 0.071 0.000 1.339 533 C CB 1.307 29.044 27.740 -0.004 0.000 1.668 533 C HN 0.734 nan 8.230 nan 0.000 0.462 534 S N 0.278 115.935 115.700 -0.073 0.000 2.482 534 S HA 0.809 5.314 4.470 0.058 0.000 0.303 534 S C -0.959 173.614 174.600 -0.046 0.000 1.091 534 S CA -0.575 57.572 58.200 -0.088 0.000 1.057 534 S CB 0.407 63.575 63.200 -0.053 0.000 1.031 534 S HN 0.677 nan 8.310 nan 0.000 0.485 535 I N 3.367 123.916 120.570 -0.035 0.000 2.404 535 I HA 0.455 4.660 4.170 0.058 0.000 0.293 535 I C 0.077 176.218 176.117 0.041 0.000 0.992 535 I CA -0.546 60.734 61.300 -0.033 0.000 1.149 535 I CB 1.940 39.916 38.000 -0.041 0.000 1.315 535 I HN 0.531 nan 8.210 nan 0.000 0.446 536 S N 5.209 120.939 115.700 0.050 0.000 2.536 536 S HA 0.452 4.957 4.470 0.058 0.000 0.298 536 S C -0.847 173.810 174.600 0.096 0.000 1.083 536 S CA -0.511 57.746 58.200 0.096 0.000 0.995 536 S CB 1.075 64.332 63.200 0.094 0.000 1.058 536 S HN 0.440 nan 8.310 nan 0.000 0.488 537 Y N 4.118 124.439 120.300 0.035 0.000 2.397 537 Y HA 0.470 5.055 4.550 0.058 0.000 0.335 537 Y C 0.604 176.506 175.900 0.003 0.000 1.213 537 Y CA 1.407 59.516 58.100 0.015 0.000 1.391 537 Y CB -0.004 38.458 38.460 0.004 0.000 1.293 537 Y HN 1.231 nan 8.280 nan 0.000 0.557 538 G N 3.415 111.526 108.800 -1.149 0.000 2.756 538 G HA2 -0.227 3.768 3.960 0.058 0.000 0.678 538 G HA3 -0.227 3.768 3.960 0.058 0.000 0.678 538 G C -1.428 173.276 174.900 -0.327 0.000 1.349 538 G CA -0.500 44.042 45.100 -0.930 0.000 0.847 538 G HN 1.059 nan 8.290 nan 0.000 0.548 539 H N 0.243 119.137 119.070 -0.293 0.000 2.746 539 H HA 0.423 5.014 4.556 0.058 0.000 0.269 539 H C 1.438 176.697 175.328 -0.115 0.000 1.248 539 H CA -0.062 55.881 56.048 -0.176 0.000 1.258 539 H CB 0.286 29.954 29.762 -0.156 0.000 1.441 539 H HN 0.575 nan 8.280 nan 0.000 0.508 540 I N -0.661 119.929 120.570 0.033 0.000 3.914 540 I HA 0.339 4.544 4.170 0.058 0.000 0.333 540 I C 1.687 177.808 176.117 0.007 0.000 1.449 540 I CA -0.267 61.039 61.300 0.010 0.000 1.135 540 I CB 0.469 38.476 38.000 0.012 0.000 1.073 540 I HN 0.494 nan 8.210 nan 0.000 0.401 541 G N 1.690 110.490 108.800 0.000 0.000 2.440 541 G HA2 -0.264 3.731 3.960 0.058 0.000 0.218 541 G HA3 -0.264 3.731 3.960 0.058 0.000 0.218 541 G C 1.683 176.551 174.900 -0.054 0.000 1.154 541 G CA 1.048 46.136 45.100 -0.020 0.000 0.767 541 G HN 0.568 nan 8.290 nan 0.000 0.552 542 A N 0.927 123.719 122.820 -0.046 0.000 1.933 542 A HA -0.037 4.318 4.320 0.058 0.000 0.218 542 A C 2.101 179.667 177.584 -0.031 0.000 1.175 542 A CA 2.079 54.089 52.037 -0.044 0.000 0.628 542 A CB -0.355 18.632 19.000 -0.021 0.000 0.814 542 A HN 0.287 nan 8.150 nan 0.000 0.444 543 D N 0.080 120.463 120.400 -0.029 0.000 2.117 543 D HA -0.092 4.583 4.640 0.058 0.000 0.198 543 D C 1.930 178.190 176.300 -0.065 0.000 0.982 543 D CA 0.932 54.908 54.000 -0.040 0.000 0.828 543 D CB -0.341 40.438 40.800 -0.036 0.000 0.967 543 D HN 0.443 nan 8.370 nan 0.000 0.464 544 L N 0.427 121.620 121.223 -0.051 0.000 2.083 544 L HA -0.102 4.273 4.340 0.058 0.000 0.209 544 L C 2.496 179.307 176.870 -0.098 0.000 1.083 544 L CA 0.575 55.378 54.840 -0.062 0.000 0.752 544 L CB -0.188 41.876 42.059 0.008 0.000 0.899 544 L HN 0.014 nan 8.230 nan 0.000 0.433 545 I N -0.701 119.808 120.570 -0.101 0.000 2.252 545 I HA -0.274 3.931 4.170 0.058 0.000 0.245 545 I C 2.465 178.508 176.117 -0.122 0.000 1.102 545 I CA 1.477 62.698 61.300 -0.132 0.000 1.385 545 I CB -0.357 37.530 38.000 -0.188 0.000 1.064 545 I HN 0.248 nan 8.210 nan 0.000 0.414 546 T N 1.297 115.802 114.554 -0.082 0.000 2.746 546 T HA -0.193 4.192 4.350 0.058 0.000 0.267 546 T C 1.936 176.571 174.700 -0.109 0.000 1.039 546 T CA 1.351 63.415 62.100 -0.059 0.000 1.142 546 T CB -0.367 68.484 68.868 -0.028 0.000 0.866 546 T HN 0.323 nan 8.240 nan 0.000 0.444 547 L N 0.889 122.012 121.223 -0.166 0.000 2.046 547 L HA -0.068 4.307 4.340 0.058 0.000 0.208 547 L C 2.678 179.404 176.870 -0.240 0.000 1.077 547 L CA 1.711 56.408 54.840 -0.238 0.000 0.747 547 L CB -0.574 41.290 42.059 -0.325 0.000 0.896 547 L HN 0.251 nan 8.230 nan 0.000 0.432 548 A N -0.187 122.505 122.820 -0.213 0.000 1.902 548 A HA -0.239 4.116 4.320 0.058 0.000 0.217 548 A C 2.497 180.038 177.584 -0.073 0.000 1.181 548 A CA 2.056 54.008 52.037 -0.142 0.000 0.623 548 A CB -1.058 17.889 19.000 -0.088 0.000 0.818 548 A HN 0.704 nan 8.150 nan 0.000 0.443 549 S N -0.033 115.582 115.700 -0.143 0.000 2.402 549 S HA -0.090 4.415 4.470 0.058 0.000 0.229 549 S C 1.847 176.353 174.600 -0.156 0.000 1.021 549 S CA 1.333 59.374 58.200 -0.266 0.000 0.974 549 S CB -0.725 62.026 63.200 -0.749 0.000 0.800 549 S HN 0.480 nan 8.310 nan 0.000 0.484 550 I N 1.227 121.761 120.570 -0.061 0.000 2.315 550 I HA -0.071 4.134 4.170 0.058 0.000 0.248 550 I C 1.954 178.097 176.117 0.044 0.000 1.117 550 I CA 1.142 62.460 61.300 0.029 0.000 1.404 550 I CB -0.284 37.728 38.000 0.019 0.000 1.071 550 I HN 0.287 nan 8.210 nan 0.000 0.419 551 L N -0.105 121.134 121.223 0.027 0.000 2.599 551 L HA 0.079 4.454 4.340 0.058 0.000 0.230 551 L C 0.720 177.718 176.870 0.213 0.000 1.141 551 L CA 0.154 55.053 54.840 0.098 0.000 0.877 551 L CB -0.243 41.862 42.059 0.077 0.000 1.009 551 L HN 0.210 nan 8.230 nan 0.000 0.447 552 R N 0.186 120.812 120.500 0.210 0.000 3.531 552 R HA -0.150 4.225 4.340 0.058 0.000 0.280 552 R C -0.473 176.001 176.300 0.290 0.000 1.130 552 R CA 0.459 56.725 56.100 0.276 0.000 0.757 552 R CB -1.802 28.607 30.300 0.182 0.000 1.218 552 R HN 0.279 nan 8.270 nan 0.000 0.454 553 I N 1.971 122.664 120.570 0.205 0.000 2.330 553 I HA 0.289 4.494 4.170 0.058 0.000 0.289 553 I C -1.655 174.464 176.117 0.003 0.000 1.001 553 I CA -2.308 59.051 61.300 0.099 0.000 1.193 553 I CB 1.280 39.330 38.000 0.085 0.000 1.345 553 I HN -0.155 nan 8.210 nan 0.000 0.461 554 P HA 0.067 nan 4.420 nan 0.000 0.272 554 P C -0.615 176.557 177.300 -0.213 0.000 1.223 554 P CA -0.150 62.777 63.100 -0.288 0.000 0.784 554 P CB 1.385 32.614 31.700 -0.784 0.000 0.923 555 V N 4.107 123.938 119.914 -0.137 0.000 2.294 555 V HA 0.101 4.256 4.120 0.058 0.000 0.272 555 V C 1.813 177.960 176.094 0.088 0.000 1.027 555 V CA -0.458 61.848 62.300 0.010 0.000 0.823 555 V CB 0.238 32.117 31.823 0.094 0.000 1.030 555 V HN 0.654 nan 8.190 nan 0.000 0.457 556 N N 4.724 123.476 118.700 0.087 0.000 2.396 556 N HA -0.008 4.767 4.740 0.058 0.000 0.180 556 N C 0.283 175.884 175.510 0.151 0.000 1.028 556 N CA 0.548 53.717 53.050 0.200 0.000 0.893 556 N CB 0.762 39.343 38.487 0.157 0.000 0.967 556 N HN 0.624 nan 8.380 nan 0.000 0.440 557 M N 0.273 119.962 119.600 0.148 0.000 2.294 557 M HA 0.238 4.753 4.480 0.058 0.000 0.280 557 M C -2.275 174.236 176.300 0.352 0.000 1.085 557 M CA -0.476 54.940 55.300 0.193 0.000 0.969 557 M CB 1.657 34.317 32.600 0.101 0.000 1.770 557 M HN 0.331 nan 8.290 nan 0.000 0.485 558 H N 1.959 121.253 119.070 0.374 0.000 3.060 558 H HA 0.480 5.070 4.556 0.057 0.000 0.330 558 H C -1.777 173.468 175.328 -0.138 0.000 1.305 558 H CA -0.834 55.333 56.048 0.199 0.000 1.209 558 H CB 0.476 30.291 29.762 0.088 0.000 1.913 558 H HN 0.627 nan 8.280 nan 0.000 0.534 559 N N 1.692 120.167 118.700 -0.376 0.000 2.467 559 N HA 0.182 4.957 4.740 0.058 0.000 0.278 559 N C -1.100 174.298 175.510 -0.187 0.000 1.306 559 N CA -0.351 52.285 53.050 -0.691 0.000 0.905 559 N CB 0.360 38.001 38.487 -1.409 0.000 1.236 559 N HN 0.322 nan 8.380 nan 0.000 0.509 560 V N 1.509 121.528 119.914 0.174 0.000 2.498 560 V HA 0.322 4.477 4.120 0.058 0.000 0.279 560 V C -1.922 174.226 176.094 0.090 0.000 1.048 560 V CA -1.429 60.911 62.300 0.065 0.000 0.967 560 V CB 1.028 32.831 31.823 -0.033 0.000 0.988 560 V HN 0.140 nan 8.190 nan 0.000 0.473 561 P HA 0.055 nan 4.420 nan 0.000 0.264 561 P C 0.785 178.126 177.300 0.068 0.000 1.183 561 P CA 0.168 63.289 63.100 0.035 0.000 0.763 561 P CB 0.489 32.198 31.700 0.015 0.000 0.807 562 E N 2.388 122.640 120.200 0.086 0.000 2.209 562 E HA -0.223 4.162 4.350 0.058 0.000 0.196 562 E C 1.531 178.176 176.600 0.075 0.000 0.993 562 E CA 0.902 57.363 56.400 0.102 0.000 0.819 562 E CB 0.063 29.824 29.700 0.102 0.000 0.745 562 E HN 0.634 nan 8.360 nan 0.000 0.477 563 E N 0.914 121.145 120.200 0.053 0.000 2.338 563 E HA -0.164 4.221 4.350 0.058 0.000 0.197 563 E C 1.310 177.928 176.600 0.029 0.000 1.007 563 E CA 0.797 57.221 56.400 0.040 0.000 0.849 563 E CB 0.014 29.729 29.700 0.025 0.000 0.774 563 E HN 0.055 nan 8.360 nan 0.000 0.506 564 K N 0.758 121.174 120.400 0.027 0.000 2.374 564 K HA 0.272 4.627 4.320 0.058 0.000 0.196 564 K C 0.830 177.454 176.600 0.040 0.000 1.023 564 K CA -0.192 56.103 56.287 0.012 0.000 1.103 564 K CB 0.406 32.904 32.500 -0.003 0.000 0.848 564 K HN 0.220 nan 8.250 nan 0.000 0.528 565 I N 1.879 122.484 120.570 0.059 0.000 2.517 565 I HA -0.044 4.161 4.170 0.058 0.000 0.285 565 I C -0.289 175.940 176.117 0.186 0.000 1.106 565 I CA -0.060 61.281 61.300 0.068 0.000 1.402 565 I CB 0.044 38.079 38.000 0.059 0.000 1.399 565 I HN -0.164 nan 8.210 nan 0.000 0.535 566 F N 7.974 127.915 119.950 -0.015 0.000 2.577 566 F HA 0.536 5.099 4.527 0.060 0.000 0.344 566 F C -0.317 175.541 175.800 0.096 0.000 1.145 566 F CA -0.675 57.358 58.000 0.055 0.000 0.996 566 F CB 0.503 39.544 39.000 0.070 0.000 1.248 566 F HN 0.367 nan 8.300 nan 0.000 0.447 567 R N 4.483 124.833 120.500 -0.249 0.000 2.912 567 R HA 0.576 4.951 4.340 0.058 0.000 0.262 567 R C -2.695 172.929 176.300 -1.128 0.000 1.057 567 R CA -2.208 53.465 56.100 -0.711 0.000 0.981 567 R CB 1.593 31.375 30.300 -0.864 0.000 1.201 567 R HN 0.308 nan 8.270 nan 0.000 0.484 568 P HA -0.068 nan 4.420 nan 0.000 0.268 568 P C -0.171 176.876 177.300 -0.421 0.000 1.208 568 P CA 0.355 62.688 63.100 -1.279 0.000 0.777 568 P CB 0.537 31.703 31.700 -0.891 0.000 0.875 569 D N 2.358 122.607 120.400 -0.251 0.000 2.190 569 D HA -0.210 4.465 4.640 0.058 0.000 0.200 569 D C 1.809 178.175 176.300 0.111 0.000 0.992 569 D CA 1.821 55.806 54.000 -0.027 0.000 0.854 569 D CB -0.308 40.489 40.800 -0.006 0.000 0.936 569 D HN 0.344 nan 8.370 nan 0.000 0.462 570 A N -0.013 122.915 122.820 0.181 0.000 1.978 570 A HA -0.183 4.172 4.320 0.058 0.000 0.220 570 A C 2.199 180.036 177.584 0.422 0.000 1.170 570 A CA 1.020 53.223 52.037 0.277 0.000 0.636 570 A CB -1.259 17.921 19.000 0.299 0.000 0.810 570 A HN 0.526 nan 8.150 nan 0.000 0.448 571 W N 0.936 122.282 121.300 0.077 0.000 2.342 571 W HA -0.230 4.463 4.660 0.056 0.000 0.297 571 W C 2.794 179.418 176.519 0.176 0.000 1.213 571 W CA 1.651 59.074 57.345 0.130 0.000 1.251 571 W CB -0.344 29.110 29.460 -0.009 0.000 1.136 571 W HN 0.611 nan 8.180 nan 0.000 0.526 572 S N -0.339 115.550 115.700 0.314 0.000 2.423 572 S HA -0.185 4.320 4.470 0.058 0.000 0.231 572 S C 1.615 176.284 174.600 0.116 0.000 1.014 572 S CA 0.973 59.288 58.200 0.191 0.000 0.965 572 S CB -0.528 62.752 63.200 0.133 0.000 0.785 572 S HN 0.045 nan 8.310 nan 0.000 0.495 573 M N 0.305 119.949 119.600 0.074 0.000 2.476 573 M HA 0.200 4.715 4.480 0.058 0.000 0.262 573 M C 0.630 176.763 176.300 -0.277 0.000 1.079 573 M CA 0.797 56.020 55.300 -0.127 0.000 1.104 573 M CB -1.247 31.209 32.600 -0.239 0.000 1.409 573 M HN 0.366 nan 8.290 nan 0.000 0.467 574 F N 0.097 120.032 119.950 -0.026 0.000 2.693 574 F HA 0.447 5.012 4.527 0.062 0.000 0.303 574 F C 1.089 176.884 175.800 -0.008 0.000 1.097 574 F CA -0.098 57.872 58.000 -0.050 0.000 1.330 574 F CB 0.294 39.213 39.000 -0.135 0.000 1.067 574 F HN 0.176 nan 8.300 nan 0.000 0.565 575 G N -0.114 108.771 108.800 0.142 0.000 2.326 575 G HA2 0.203 4.198 3.960 0.058 0.000 0.299 575 G HA3 0.203 4.198 3.960 0.058 0.000 0.299 575 G C 0.148 175.121 174.900 0.123 0.000 1.643 575 G CA -0.235 44.935 45.100 0.116 0.000 0.916 575 G HN 0.054 nan 8.290 nan 0.000 0.700 576 T N -1.218 113.392 114.554 0.093 0.000 2.971 576 T HA 0.200 4.585 4.350 0.058 0.000 0.252 576 T C 1.840 176.592 174.700 0.086 0.000 1.022 576 T CA 1.226 63.382 62.100 0.094 0.000 0.980 576 T CB 0.372 69.285 68.868 0.075 0.000 1.044 576 T HN 0.597 nan 8.240 nan 0.000 0.501 577 K N 2.366 122.811 120.400 0.075 0.000 2.044 577 K HA 0.045 4.400 4.320 0.058 0.000 0.204 577 K C 0.288 176.934 176.600 0.076 0.000 1.049 577 K CA 1.128 57.455 56.287 0.066 0.000 0.945 577 K CB -0.206 32.326 32.500 0.052 0.000 0.724 577 K HN 0.333 nan 8.250 nan 0.000 0.440 578 D N 0.332 120.783 120.400 0.086 0.000 2.462 578 D HA 0.139 4.814 4.640 0.058 0.000 0.249 578 D C 0.608 176.986 176.300 0.130 0.000 1.117 578 D CA -0.183 53.874 54.000 0.096 0.000 0.900 578 D CB 0.493 41.341 40.800 0.079 0.000 1.039 578 D HN 0.163 nan 8.370 nan 0.000 0.516 579 L N 2.182 123.493 121.223 0.147 0.000 2.131 579 L HA -0.065 4.310 4.340 0.058 0.000 0.210 579 L C 2.199 179.202 176.870 0.222 0.000 1.092 579 L CA 0.923 55.877 54.840 0.190 0.000 0.759 579 L CB -0.203 41.970 42.059 0.191 0.000 0.903 579 L HN 0.535 nan 8.230 nan 0.000 0.435 580 E N 0.650 120.976 120.200 0.209 0.000 2.028 580 E HA -0.181 4.204 4.350 0.058 0.000 0.191 580 E C 2.221 179.011 176.600 0.316 0.000 0.988 580 E CA 1.248 57.805 56.400 0.263 0.000 0.799 580 E CB -0.184 29.648 29.700 0.221 0.000 0.755 580 E HN 0.403 nan 8.360 nan 0.000 0.447 581 G N 0.666 109.591 108.800 0.209 0.000 2.418 581 G HA2 -0.274 3.721 3.960 0.058 0.000 0.217 581 G HA3 -0.274 3.721 3.960 0.058 0.000 0.217 581 G C 1.666 176.669 174.900 0.171 0.000 1.158 581 G CA 0.992 46.195 45.100 0.171 0.000 0.771 581 G HN 0.428 nan 8.290 nan 0.000 0.545 582 A N 0.794 123.710 122.820 0.160 0.000 1.933 582 A HA -0.069 4.286 4.320 0.058 0.000 0.218 582 A C 2.077 179.651 177.584 -0.017 0.000 1.175 582 A CA 2.197 54.311 52.037 0.128 0.000 0.628 582 A CB -0.486 18.631 19.000 0.196 0.000 0.814 582 A HN 0.370 nan 8.150 nan 0.000 0.444 583 D N -1.473 119.001 120.400 0.123 0.000 2.097 583 D HA -0.173 4.502 4.640 0.058 0.000 0.195 583 D C 1.644 177.870 176.300 -0.123 0.000 0.989 583 D CA 1.464 55.529 54.000 0.109 0.000 0.827 583 D CB -0.318 40.618 40.800 0.227 0.000 0.966 583 D HN 0.527 nan 8.370 nan 0.000 0.456 584 Y N 0.643 120.908 120.300 -0.058 0.000 2.181 584 Y HA -0.031 4.551 4.550 0.054 0.000 0.288 584 Y C 2.713 178.484 175.900 -0.215 0.000 1.146 584 Y CA 1.350 59.394 58.100 -0.093 0.000 1.164 584 Y CB -0.117 38.317 38.460 -0.044 0.000 0.982 584 Y HN -0.072 nan 8.280 nan 0.000 0.515 585 R N -0.469 119.968 120.500 -0.105 0.000 2.075 585 R HA -0.136 4.239 4.340 0.058 0.000 0.232 585 R C 2.486 178.271 176.300 -0.860 0.000 1.126 585 R CA 1.111 57.041 56.100 -0.284 0.000 0.963 585 R CB -0.590 29.670 30.300 -0.066 0.000 0.858 585 R HN 0.322 nan 8.270 nan 0.000 0.435 586 A N 0.617 122.682 122.820 -1.259 0.000 1.898 586 A HA -0.153 4.202 4.320 0.058 0.000 0.216 586 A C 2.387 179.279 177.584 -1.153 0.000 1.181 586 A CA 1.265 52.182 52.037 -1.867 0.000 0.620 586 A CB -0.768 16.768 19.000 -2.440 0.000 0.819 586 A HN 0.430 nan 8.150 nan 0.000 0.442 587 C N -0.752 118.116 119.300 -0.720 0.000 2.422 587 C HA -0.044 4.451 4.460 0.058 0.000 0.279 587 C C 2.704 177.566 174.990 -0.214 0.000 1.305 587 C CA 1.552 60.389 59.018 -0.303 0.000 1.757 587 C CB -0.784 26.891 27.740 -0.108 0.000 1.962 587 C HN 0.703 nan 8.230 nan 0.000 0.499 588 K N 1.337 121.596 120.400 -0.235 0.000 2.031 588 K HA -0.048 4.307 4.320 0.058 0.000 0.205 588 K C 2.084 178.598 176.600 -0.144 0.000 1.049 588 K CA 1.566 57.776 56.287 -0.128 0.000 0.939 588 K CB -0.164 32.288 32.500 -0.080 0.000 0.717 588 K HN 0.194 nan 8.250 nan 0.000 0.438 589 K N 0.515 120.773 120.400 -0.238 0.000 2.031 589 K HA 0.059 4.414 4.320 0.058 0.000 0.205 589 K C 1.149 177.677 176.600 -0.120 0.000 1.049 589 K CA 0.712 56.916 56.287 -0.140 0.000 0.939 589 K CB -0.525 31.933 32.500 -0.069 0.000 0.717 589 K HN 0.174 nan 8.250 nan 0.000 0.438 590 L N 0.000 121.086 121.223 -0.228 0.000 2.949 590 L HA 0.000 4.375 4.340 0.058 0.000 0.249 590 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 590 L CB 0.000 41.938 42.059 -0.201 0.000 0.961 590 L HN 0.000 nan 8.230 nan 0.000 0.502