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 1ibq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKGSAVTTPQ NNDEEYLTPV TVGKSTLHLD FDTGSADLWV FSDELPSSEQ DATA SEQUENCE TGHDLYTPSS SATKLSGYSW DISYGDGSSA SGDVYRDTVT VGGVTTNKQA DATA SEQUENCE VEAASKISSE FVQDTANDGL LGLAFSSINT VQPKAQTTFF DTVKSQLDSP DATA SEQUENCE LFAVQLKHDA PGVYDFGYID DSKYTGSITY TDADSSQGYW GFSTDGYSIG DATA SEQUENCE DGSSSSSGFS AIADTGTTLI LLDDEIVSAY YEQVSGAQES YEAGGYVFSc DATA SEQUENCE STDLPDFTVV IGDYKAVVPG KYINYAPVST GSSTcYGGIQ SNSGLGLSIL DATA SEQUENCE GDVFLKSQYV VFNSEGPKLG FAAQA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.649 174.600 0.081 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.218 63.200 0.029 0.000 0.593 2 K N 1.736 122.182 120.400 0.078 0.000 2.533 2 K HA 0.907 5.243 4.320 0.028 0.000 0.272 2 K C -0.455 176.240 176.600 0.159 0.000 0.985 2 K CA -0.949 55.428 56.287 0.151 0.000 0.876 2 K CB 1.568 34.072 32.500 0.007 0.000 1.452 2 K HN 0.837 nan 8.250 nan 0.000 0.439 3 G N -0.078 108.924 108.800 0.337 0.000 2.632 3 G HA2 0.488 4.464 3.960 0.028 0.000 0.292 3 G HA3 0.488 4.464 3.960 0.028 0.000 0.292 3 G C -1.691 173.514 174.900 0.510 0.000 1.465 3 G CA -0.642 44.657 45.100 0.331 0.000 0.824 3 G HN 0.881 nan 8.290 nan 0.000 0.509 4 S N -0.911 115.019 115.700 0.383 0.000 2.547 4 S HA 0.906 5.393 4.470 0.028 0.000 0.281 4 S C -0.376 174.381 174.600 0.261 0.000 1.118 4 S CA -0.101 58.321 58.200 0.369 0.000 0.947 4 S CB 1.947 65.360 63.200 0.356 0.000 1.053 4 S HN 2.183 nan 8.310 nan 0.000 0.482 5 A N 2.359 125.333 122.820 0.257 0.000 2.401 5 A HA 0.813 5.150 4.320 0.028 0.000 0.310 5 A C -0.632 177.020 177.584 0.113 0.000 1.075 5 A CA -0.851 51.282 52.037 0.160 0.000 0.746 5 A CB 1.534 20.623 19.000 0.147 0.000 1.277 5 A HN 0.974 nan 8.150 nan 0.000 0.425 6 V N 1.003 120.953 119.914 0.059 0.000 2.607 6 V HA 0.593 4.729 4.120 0.028 0.000 0.289 6 V C 0.626 176.732 176.094 0.021 0.000 1.053 6 V CA -0.054 62.274 62.300 0.046 0.000 0.996 6 V CB 1.586 33.433 31.823 0.039 0.000 0.995 6 V HN 0.934 nan 8.190 nan 0.000 0.476 7 T N 3.101 117.684 114.554 0.048 0.000 2.812 7 T HA 0.558 4.924 4.350 0.028 0.000 0.282 7 T C -0.312 174.459 174.700 0.119 0.000 0.990 7 T CA -0.385 61.761 62.100 0.076 0.000 0.960 7 T CB 0.870 69.825 68.868 0.144 0.000 0.948 7 T HN 0.970 nan 8.240 nan 0.000 0.438 8 T N 4.239 118.826 114.554 0.055 0.000 2.797 8 T HA 0.709 5.076 4.350 0.028 0.000 0.279 8 T C -2.850 171.741 174.700 -0.180 0.000 0.991 8 T CA -2.015 60.065 62.100 -0.034 0.000 0.979 8 T CB 1.575 70.416 68.868 -0.045 0.000 0.943 8 T HN 0.389 nan 8.240 nan 0.000 0.444 9 P HA 0.235 nan 4.420 nan 0.000 0.277 9 P C -0.831 176.242 177.300 -0.378 0.000 1.240 9 P CA -0.550 62.086 63.100 -0.772 0.000 0.798 9 P CB 0.742 31.759 31.700 -1.138 0.000 0.979 10 Q N 2.522 122.150 119.800 -0.287 0.000 2.274 10 Q HA 0.176 4.533 4.340 0.028 0.000 0.256 10 Q C 0.596 176.513 176.000 -0.139 0.000 0.927 10 Q CA -0.057 55.652 55.803 -0.156 0.000 0.939 10 Q CB 0.615 29.306 28.738 -0.079 0.000 1.201 10 Q HN 0.447 nan 8.270 nan 0.000 0.426 11 N N 1.803 120.428 118.700 -0.126 0.000 1.758 11 N HA -0.290 4.467 4.740 0.028 0.000 0.152 11 N C -0.161 175.259 175.510 -0.149 0.000 0.558 11 N CA 1.887 54.868 53.050 -0.115 0.000 1.229 11 N CB -0.958 37.481 38.487 -0.080 0.000 1.337 11 N HN 0.655 nan 8.380 nan 0.000 0.432 12 N N 3.197 121.815 118.700 -0.136 0.000 2.994 12 N HA 0.090 4.846 4.740 0.028 0.000 0.306 12 N C -1.126 174.337 175.510 -0.079 0.000 1.348 12 N CA 0.057 53.001 53.050 -0.177 0.000 1.109 12 N CB -0.315 37.992 38.487 -0.301 0.000 1.415 12 N HN 0.407 nan 8.380 nan 0.000 0.529 13 D N 1.115 121.434 120.400 -0.135 0.000 2.812 13 D HA -0.178 4.478 4.640 0.028 0.000 0.237 13 D C 0.737 177.132 176.300 0.158 0.000 1.162 13 D CA 0.799 54.737 54.000 -0.105 0.000 0.740 13 D CB -1.035 39.799 40.800 0.056 0.000 1.000 13 D HN 0.681 nan 8.370 nan 0.000 0.416 14 E N 0.165 120.427 120.200 0.103 0.000 2.431 14 E HA 0.093 4.460 4.350 0.028 0.000 0.200 14 E C 0.197 176.904 176.600 0.179 0.000 0.995 14 E CA 0.009 56.537 56.400 0.212 0.000 0.915 14 E CB 0.319 30.130 29.700 0.185 0.000 0.930 14 E HN 0.571 nan 8.360 nan 0.000 0.496 15 E N 0.496 120.768 120.200 0.120 0.000 2.522 15 E HA 0.210 4.577 4.350 0.028 0.000 0.315 15 E C -1.681 174.989 176.600 0.116 0.000 0.917 15 E CA -0.751 55.752 56.400 0.171 0.000 0.796 15 E CB 0.287 30.065 29.700 0.131 0.000 1.323 15 E HN -0.023 nan 8.360 nan 0.000 0.397 16 Y N 2.454 122.798 120.300 0.073 0.000 2.350 16 Y HA 0.338 4.902 4.550 0.024 0.000 0.340 16 Y C 0.259 176.174 175.900 0.026 0.000 1.006 16 Y CA -0.521 57.607 58.100 0.047 0.000 1.166 16 Y CB 0.845 39.342 38.460 0.062 0.000 1.168 16 Y HN 0.421 nan 8.280 nan 0.000 0.502 17 L N 3.387 124.668 121.223 0.097 0.000 2.334 17 L HA 0.680 5.037 4.340 0.028 0.000 0.275 17 L C -0.229 176.625 176.870 -0.027 0.000 1.036 17 L CA -0.614 54.253 54.840 0.045 0.000 0.807 17 L CB 1.702 43.798 42.059 0.061 0.000 1.231 17 L HN 0.540 nan 8.230 nan 0.000 0.438 18 T N 1.579 116.046 114.554 -0.144 0.000 2.921 18 T HA 0.363 4.730 4.350 0.028 0.000 0.297 18 T C -2.723 171.850 174.700 -0.212 0.000 1.013 18 T CA -1.241 60.688 62.100 -0.285 0.000 0.990 18 T CB 2.067 70.404 68.868 -0.885 0.000 1.023 18 T HN 0.342 nan 8.240 nan 0.000 0.447 19 P HA 0.350 nan 4.420 nan 0.000 0.271 19 P C -1.034 176.139 177.300 -0.212 0.000 1.216 19 P CA -0.272 62.623 63.100 -0.342 0.000 0.771 19 P CB 0.710 32.247 31.700 -0.271 0.000 0.864 20 V N 3.143 122.922 119.914 -0.225 0.000 2.668 20 V HA 0.220 4.357 4.120 0.028 0.000 0.304 20 V C 0.093 176.080 176.094 -0.179 0.000 1.071 20 V CA -0.483 61.710 62.300 -0.178 0.000 0.894 20 V CB 2.184 33.907 31.823 -0.166 0.000 1.008 20 V HN 0.429 nan 8.190 nan 0.000 0.425 21 T N 4.389 118.850 114.554 -0.155 0.000 2.723 21 T HA 0.438 4.805 4.350 0.028 0.000 0.297 21 T C -0.127 174.510 174.700 -0.105 0.000 0.925 21 T CA -0.166 61.871 62.100 -0.105 0.000 1.030 21 T CB 0.735 69.560 68.868 -0.071 0.000 0.905 21 T HN 0.414 nan 8.240 nan 0.000 0.502 22 V N 3.845 123.720 119.914 -0.064 0.000 2.334 22 V HA 0.710 4.847 4.120 0.028 0.000 0.281 22 V C 1.117 177.296 176.094 0.142 0.000 1.016 22 V CA -0.046 62.227 62.300 -0.045 0.000 0.832 22 V CB 0.260 31.984 31.823 -0.164 0.000 0.999 22 V HN 1.174 nan 8.190 nan 0.000 0.439 23 G N 5.321 114.207 108.800 0.143 0.000 2.536 23 G HA2 -0.281 3.695 3.960 0.028 0.000 0.280 23 G HA3 -0.281 3.695 3.960 0.028 0.000 0.280 23 G C 0.862 175.801 174.900 0.063 0.000 1.152 23 G CA 0.565 45.766 45.100 0.167 0.000 0.970 23 G HN 0.897 nan 8.290 nan 0.000 0.549 24 K N 0.675 121.093 120.400 0.029 0.000 2.354 24 K HA 0.307 4.643 4.320 0.028 0.000 0.194 24 K C 1.256 177.858 176.600 0.004 0.000 1.045 24 K CA 1.249 57.538 56.287 0.004 0.000 1.026 24 K CB 0.261 32.752 32.500 -0.015 0.000 0.866 24 K HN 1.208 nan 8.250 nan 0.000 0.530 25 S N 1.050 116.761 115.700 0.019 0.000 2.562 25 S HA 0.283 4.769 4.470 0.028 0.000 0.275 25 S C -0.266 174.343 174.600 0.016 0.000 1.281 25 S CA -0.568 57.645 58.200 0.021 0.000 1.045 25 S CB 1.360 64.581 63.200 0.035 0.000 0.962 25 S HN 0.111 nan 8.310 nan 0.000 0.503 26 T N 3.965 118.516 114.554 -0.005 0.000 2.771 26 T HA 0.504 4.870 4.350 0.028 0.000 0.291 26 T C -0.149 174.514 174.700 -0.062 0.000 0.954 26 T CA -0.449 61.617 62.100 -0.057 0.000 1.045 26 T CB 0.012 68.836 68.868 -0.073 0.000 0.917 26 T HN 0.534 nan 8.240 nan 0.000 0.484 27 L N 2.585 123.733 121.223 -0.125 0.000 2.286 27 L HA 0.573 4.930 4.340 0.028 0.000 0.265 27 L C -0.518 176.181 176.870 -0.285 0.000 1.012 27 L CA -1.225 53.567 54.840 -0.079 0.000 0.818 27 L CB 1.479 43.523 42.059 -0.025 0.000 1.337 27 L HN 0.652 nan 8.230 nan 0.000 0.438 28 H N 1.227 120.277 119.070 -0.034 0.000 2.725 28 H HA 0.513 5.086 4.556 0.027 0.000 0.283 28 H C -0.763 174.541 175.328 -0.039 0.000 1.110 28 H CA -0.248 55.776 56.048 -0.039 0.000 1.289 28 H CB 0.695 30.436 29.762 -0.036 0.000 1.400 28 H HN 0.229 nan 8.280 nan 0.000 0.493 29 L N 1.109 122.342 121.223 0.018 0.000 2.375 29 L HA 0.324 4.681 4.340 0.028 0.000 0.268 29 L C 0.217 177.138 176.870 0.085 0.000 1.058 29 L CA -0.901 53.948 54.840 0.014 0.000 0.803 29 L CB 1.133 43.192 42.059 -0.001 0.000 1.212 29 L HN 0.484 nan 8.230 nan 0.000 0.451 30 D N 0.951 121.388 120.400 0.062 0.000 2.359 30 D HA 0.240 4.897 4.640 0.028 0.000 0.230 30 D C -0.865 175.571 176.300 0.227 0.000 1.118 30 D CA -0.324 53.751 54.000 0.126 0.000 0.844 30 D CB 0.507 41.344 40.800 0.062 0.000 1.059 30 D HN -0.008 nan 8.370 nan 0.000 0.493 31 F N 2.576 122.460 119.950 -0.111 0.000 2.471 31 F HA 0.214 4.758 4.527 0.029 0.000 0.365 31 F C 0.746 176.503 175.800 -0.071 0.000 1.095 31 F CA -0.722 57.144 58.000 -0.224 0.000 1.174 31 F CB 0.564 39.199 39.000 -0.609 0.000 1.105 31 F HN 0.245 nan 8.300 nan 0.000 0.535 32 D N 1.852 122.281 120.400 0.048 0.000 2.453 32 D HA 0.144 4.801 4.640 0.028 0.000 0.238 32 D C 0.849 177.209 176.300 0.101 0.000 1.088 32 D CA -0.272 53.797 54.000 0.115 0.000 0.854 32 D CB 1.013 41.906 40.800 0.155 0.000 1.076 32 D HN 0.525 nan 8.370 nan 0.000 0.533 33 T N -0.040 114.585 114.554 0.118 0.000 3.215 33 T HA 0.140 4.506 4.350 0.028 0.000 0.254 33 T C 1.449 176.375 174.700 0.375 0.000 1.149 33 T CA 0.276 62.471 62.100 0.159 0.000 1.042 33 T CB 0.150 69.000 68.868 -0.030 0.000 0.966 33 T HN 0.299 nan 8.240 nan 0.000 0.534 34 G N 0.807 109.803 108.800 0.327 0.000 2.921 34 G HA2 0.372 4.349 3.960 0.028 0.000 0.213 34 G HA3 0.372 4.349 3.960 0.028 0.000 0.213 34 G C 0.464 175.626 174.900 0.438 0.000 1.143 34 G CA 0.183 45.501 45.100 0.363 0.000 0.764 34 G HN 0.735 nan 8.290 nan 0.000 0.542 35 S N -1.804 114.115 115.700 0.364 0.000 2.667 35 S HA 0.727 5.213 4.470 0.028 0.000 0.292 35 S C -0.057 174.686 174.600 0.238 0.000 1.126 35 S CA -0.053 58.343 58.200 0.327 0.000 0.881 35 S CB 2.077 65.496 63.200 0.365 0.000 1.132 35 S HN 0.617 nan 8.310 nan 0.000 0.492 36 A N 0.195 123.127 122.820 0.188 0.000 2.609 36 A HA 0.537 4.874 4.320 0.028 0.000 0.286 36 A C -0.739 176.896 177.584 0.085 0.000 1.138 36 A CA -0.330 51.786 52.037 0.131 0.000 0.960 36 A CB -0.322 18.756 19.000 0.131 0.000 1.208 36 A HN 0.694 nan 8.150 nan 0.000 0.541 37 D N -0.448 120.011 120.400 0.097 0.000 2.198 37 D HA 0.492 5.148 4.640 0.028 0.000 0.247 37 D C -0.773 175.504 176.300 -0.038 0.000 1.010 37 D CA 0.027 54.054 54.000 0.045 0.000 0.880 37 D CB 1.957 42.829 40.800 0.121 0.000 1.209 37 D HN 0.177 nan 8.370 nan 0.000 0.451 38 L N 4.026 125.160 121.223 -0.148 0.000 2.313 38 L HA 0.446 4.803 4.340 0.028 0.000 0.273 38 L C -1.294 175.385 176.870 -0.318 0.000 1.028 38 L CA -0.594 54.092 54.840 -0.257 0.000 0.871 38 L CB 0.124 42.032 42.059 -0.252 0.000 1.242 38 L HN 0.449 nan 8.230 nan 0.000 0.434 39 W N 5.632 126.670 121.300 -0.438 0.000 2.761 39 W HA 0.747 5.424 4.660 0.028 0.000 0.340 39 W C -1.508 174.823 176.519 -0.314 0.000 1.072 39 W CA -0.938 56.067 57.345 -0.566 0.000 1.215 39 W CB 0.971 29.868 29.460 -0.938 0.000 1.420 39 W HN 0.227 nan 8.180 nan 0.000 0.519 40 V N -0.568 119.364 119.914 0.030 0.000 3.141 40 V HA 0.617 4.753 4.120 0.028 0.000 0.312 40 V C -1.047 175.252 176.094 0.342 0.000 1.157 40 V CA -1.389 60.941 62.300 0.050 0.000 1.041 40 V CB 1.938 33.724 31.823 -0.062 0.000 1.071 40 V HN 0.461 nan 8.190 nan 0.000 0.441 41 F N 2.424 122.489 119.950 0.193 0.000 2.456 41 F HA 0.613 5.156 4.527 0.027 0.000 0.358 41 F C 1.139 177.063 175.800 0.206 0.000 1.095 41 F CA 0.712 58.841 58.000 0.214 0.000 1.216 41 F CB 1.306 40.372 39.000 0.110 0.000 1.125 41 F HN 0.865 nan 8.300 nan 0.000 0.549 42 S N 0.463 116.362 115.700 0.331 0.000 2.664 42 S HA 0.318 4.804 4.470 0.028 0.000 0.304 42 S C 0.458 175.167 174.600 0.182 0.000 1.099 42 S CA -0.476 57.870 58.200 0.244 0.000 1.003 42 S CB 1.437 64.775 63.200 0.228 0.000 1.092 42 S HN 0.629 nan 8.310 nan 0.000 0.525 43 D N -0.129 120.334 120.400 0.105 0.000 2.309 43 D HA -0.130 4.527 4.640 0.028 0.000 0.212 43 D C 1.026 177.381 176.300 0.091 0.000 0.968 43 D CA 0.905 54.953 54.000 0.080 0.000 0.882 43 D CB -0.333 40.484 40.800 0.029 0.000 0.918 43 D HN 0.748 nan 8.370 nan 0.000 0.503 44 E N -0.153 120.110 120.200 0.104 0.000 2.511 44 E HA 0.067 4.433 4.350 0.028 0.000 0.196 44 E C 0.406 177.058 176.600 0.086 0.000 1.066 44 E CA -0.060 56.395 56.400 0.091 0.000 0.871 44 E CB 0.140 29.900 29.700 0.099 0.000 0.863 44 E HN 0.449 nan 8.360 nan 0.000 0.520 45 L N 1.422 122.713 121.223 0.112 0.000 2.456 45 L HA 0.238 4.594 4.340 0.028 0.000 0.257 45 L C -2.147 174.788 176.870 0.108 0.000 1.162 45 L CA -2.257 52.653 54.840 0.117 0.000 0.808 45 L CB 0.150 42.319 42.059 0.184 0.000 1.136 45 L HN -0.235 nan 8.230 nan 0.000 0.466 46 P HA 0.024 nan 4.420 nan 0.000 0.271 46 P C 0.365 177.728 177.300 0.105 0.000 1.220 46 P CA -0.181 62.972 63.100 0.089 0.000 0.768 46 P CB 0.916 32.664 31.700 0.081 0.000 0.848 47 S N 2.122 117.872 115.700 0.083 0.000 2.380 47 S HA -0.234 4.252 4.470 0.028 0.000 0.229 47 S C 1.674 176.326 174.600 0.087 0.000 1.043 47 S CA 1.981 60.228 58.200 0.079 0.000 1.038 47 S CB -1.606 61.627 63.200 0.056 0.000 0.872 47 S HN 0.511 nan 8.310 nan 0.000 0.456 48 S N 1.316 117.065 115.700 0.081 0.000 2.515 48 S HA 0.061 4.548 4.470 0.028 0.000 0.231 48 S C 1.537 176.210 174.600 0.121 0.000 0.987 48 S CA 0.675 58.925 58.200 0.082 0.000 0.936 48 S CB -0.373 62.867 63.200 0.065 0.000 0.766 48 S HN 0.722 nan 8.310 nan 0.000 0.528 49 E N 1.117 121.411 120.200 0.157 0.000 2.216 49 E HA 0.018 4.384 4.350 0.028 0.000 0.192 49 E C 2.155 178.943 176.600 0.313 0.000 0.973 49 E CA 0.318 56.861 56.400 0.238 0.000 0.851 49 E CB -0.096 29.742 29.700 0.231 0.000 0.804 49 E HN 0.608 nan 8.360 nan 0.000 0.477 50 Q N 0.683 120.625 119.800 0.237 0.000 2.079 50 Q HA -0.028 4.329 4.340 0.028 0.000 0.200 50 Q C 0.490 176.583 176.000 0.154 0.000 0.974 50 Q CA 0.727 56.655 55.803 0.209 0.000 0.840 50 Q CB -0.057 28.771 28.738 0.150 0.000 0.898 50 Q HN 0.064 nan 8.270 nan 0.000 0.430 51 T N 0.331 114.945 114.554 0.100 0.000 2.819 51 T HA 0.075 4.441 4.350 0.028 0.000 0.282 51 T C 0.933 175.575 174.700 -0.097 0.000 1.013 51 T CA 1.124 63.233 62.100 0.014 0.000 1.159 51 T CB 0.233 69.111 68.868 0.017 0.000 1.007 51 T HN 0.686 nan 8.240 nan 0.000 0.514 52 G N 2.791 111.476 108.800 -0.191 0.000 2.157 52 G HA2 -0.180 3.797 3.960 0.028 0.000 0.248 52 G HA3 -0.180 3.797 3.960 0.028 0.000 0.248 52 G C -0.087 174.442 174.900 -0.619 0.000 0.979 52 G CA -0.128 44.739 45.100 -0.389 0.000 0.650 52 G HN 0.890 nan 8.290 nan 0.000 0.529 53 H N 0.310 119.270 119.070 -0.182 0.000 2.865 53 H HA 0.287 4.859 4.556 0.027 0.000 0.362 53 H C -1.004 174.224 175.328 -0.168 0.000 1.114 53 H CA -0.873 55.009 56.048 -0.277 0.000 1.208 53 H CB 1.466 30.843 29.762 -0.642 0.000 1.727 53 H HN 0.233 nan 8.280 nan 0.000 0.534 54 D N 3.275 123.683 120.400 0.014 0.000 2.389 54 D HA 0.141 4.798 4.640 0.028 0.000 0.247 54 D C 0.297 176.639 176.300 0.070 0.000 1.128 54 D CA -0.225 53.803 54.000 0.047 0.000 0.884 54 D CB 1.414 42.267 40.800 0.089 0.000 1.194 54 D HN 0.193 nan 8.370 nan 0.000 0.441 55 L N 0.717 121.995 121.223 0.091 0.000 2.334 55 L HA 0.404 4.760 4.340 0.028 0.000 0.272 55 L C -0.259 176.702 176.870 0.152 0.000 1.020 55 L CA -1.423 53.508 54.840 0.153 0.000 0.812 55 L CB -0.040 42.104 42.059 0.142 0.000 1.264 55 L HN 0.184 nan 8.230 nan 0.000 0.439 56 Y N 0.495 120.826 120.300 0.050 0.000 2.465 56 Y HA 0.505 5.072 4.550 0.028 0.000 0.331 56 Y C -0.377 175.494 175.900 -0.048 0.000 1.102 56 Y CA -0.090 58.002 58.100 -0.014 0.000 1.358 56 Y CB 0.538 38.977 38.460 -0.035 0.000 1.213 56 Y HN 0.736 nan 8.280 nan 0.000 0.525 57 T N 9.682 123.941 114.554 -0.490 0.000 2.833 57 T HA 0.329 4.696 4.350 0.028 0.000 0.297 57 T C -2.683 171.611 174.700 -0.677 0.000 1.015 57 T CA -1.450 60.323 62.100 -0.545 0.000 0.963 57 T CB 1.257 69.996 68.868 -0.215 0.000 0.955 57 T HN 0.448 nan 8.240 nan 0.000 0.449 58 P HA 0.150 nan 4.420 nan 0.000 0.267 58 P C -0.041 177.166 177.300 -0.155 0.000 1.201 58 P CA -0.064 62.762 63.100 -0.457 0.000 0.775 58 P CB 0.502 32.020 31.700 -0.304 0.000 0.854 59 S N 0.184 115.871 115.700 -0.022 0.000 2.645 59 S HA 0.115 4.602 4.470 0.028 0.000 0.266 59 S C 1.407 176.013 174.600 0.010 0.000 1.258 59 S CA -0.166 58.037 58.200 0.005 0.000 0.990 59 S CB 0.262 63.485 63.200 0.038 0.000 0.967 59 S HN 0.515 nan 8.310 nan 0.000 0.556 60 S N 0.609 116.314 115.700 0.009 0.000 2.515 60 S HA -0.063 4.424 4.470 0.028 0.000 0.231 60 S C 1.423 176.037 174.600 0.023 0.000 0.987 60 S CA 0.791 58.998 58.200 0.012 0.000 0.936 60 S CB -0.260 62.944 63.200 0.007 0.000 0.766 60 S HN 0.687 nan 8.310 nan 0.000 0.528 61 S N 0.814 116.531 115.700 0.029 0.000 2.512 61 S HA 0.612 5.098 4.470 0.028 0.000 0.216 61 S C 0.852 175.480 174.600 0.047 0.000 1.006 61 S CA -0.032 58.186 58.200 0.031 0.000 0.915 61 S CB -0.278 62.936 63.200 0.024 0.000 0.824 61 S HN 0.637 nan 8.310 nan 0.000 0.497 62 A N 1.641 124.504 122.820 0.070 0.000 2.536 62 A HA 0.491 4.828 4.320 0.028 0.000 0.234 62 A C 0.216 177.865 177.584 0.107 0.000 1.076 62 A CA 0.346 52.452 52.037 0.115 0.000 0.769 62 A CB -0.143 18.965 19.000 0.180 0.000 1.020 62 A HN 0.365 nan 8.150 nan 0.000 0.508 63 T N 1.528 116.145 114.554 0.106 0.000 3.011 63 T HA 0.327 4.693 4.350 0.028 0.000 0.303 63 T C -0.408 174.274 174.700 -0.031 0.000 0.997 63 T CA -0.621 61.502 62.100 0.037 0.000 1.007 63 T CB 1.139 70.005 68.868 -0.004 0.000 1.017 63 T HN 0.699 nan 8.240 nan 0.000 0.443 64 K N 3.800 124.118 120.400 -0.137 0.000 2.383 64 K HA 0.267 4.604 4.320 0.028 0.000 0.286 64 K C -0.150 176.278 176.600 -0.285 0.000 1.051 64 K CA -0.412 55.614 56.287 -0.435 0.000 0.974 64 K CB 0.218 32.423 32.500 -0.492 0.000 0.968 64 K HN 0.549 nan 8.250 nan 0.000 0.475 65 L N 4.780 125.815 121.223 -0.314 0.000 2.462 65 L HA 0.066 4.422 4.340 0.028 0.000 0.283 65 L C 0.015 176.821 176.870 -0.106 0.000 1.166 65 L CA -0.297 54.366 54.840 -0.296 0.000 0.964 65 L CB 0.216 41.958 42.059 -0.528 0.000 1.294 65 L HN 0.634 nan 8.230 nan 0.000 0.449 66 S N 1.910 117.592 115.700 -0.031 0.000 2.549 66 S HA 0.311 4.797 4.470 0.028 0.000 0.286 66 S C 1.300 176.030 174.600 0.216 0.000 1.314 66 S CA 0.335 58.570 58.200 0.057 0.000 1.062 66 S CB 1.264 64.480 63.200 0.028 0.000 0.865 66 S HN 0.980 nan 8.310 nan 0.000 0.498 67 G N 1.272 110.167 108.800 0.158 0.000 2.253 67 G HA2 -0.251 3.726 3.960 0.028 0.000 0.251 67 G HA3 -0.251 3.726 3.960 0.028 0.000 0.251 67 G C -0.173 174.788 174.900 0.102 0.000 0.998 67 G CA -0.052 45.115 45.100 0.112 0.000 0.621 67 G HN 0.605 nan 8.290 nan 0.000 0.524 68 Y N 1.582 121.888 120.300 0.011 0.000 2.354 68 Y HA 0.650 5.216 4.550 0.027 0.000 0.322 68 Y C 0.876 176.818 175.900 0.070 0.000 1.253 68 Y CA -0.683 57.442 58.100 0.041 0.000 1.272 68 Y CB 1.849 40.340 38.460 0.051 0.000 1.255 68 Y HN 0.674 nan 8.280 nan 0.000 0.500 69 S N 1.850 117.694 115.700 0.240 0.000 2.588 69 S HA 0.756 5.243 4.470 0.028 0.000 0.269 69 S C -1.914 172.843 174.600 0.261 0.000 1.157 69 S CA -1.003 57.306 58.200 0.181 0.000 0.824 69 S CB 1.820 65.033 63.200 0.023 0.000 1.126 69 S HN 0.893 nan 8.310 nan 0.000 0.464 70 W N 1.433 122.748 121.300 0.026 0.000 3.256 70 W HA 0.757 5.434 4.660 0.027 0.000 0.324 70 W C -2.222 174.272 176.519 -0.041 0.000 1.196 70 W CA -0.495 56.854 57.345 0.007 0.000 1.206 70 W CB 1.063 30.541 29.460 0.029 0.000 1.385 70 W HN 0.841 nan 8.180 nan 0.000 0.522 71 D N 2.918 123.349 120.400 0.053 0.000 2.966 71 D HA 0.568 5.225 4.640 0.028 0.000 0.222 71 D C -1.837 174.476 176.300 0.022 0.000 1.292 71 D CA -0.247 53.672 54.000 -0.134 0.000 0.907 71 D CB 2.774 43.474 40.800 -0.166 0.000 1.621 71 D HN 0.576 nan 8.370 nan 0.000 0.557 72 I N 1.527 122.100 120.570 0.005 0.000 2.894 72 I HA 0.529 4.716 4.170 0.028 0.000 0.302 72 I C -1.643 174.454 176.117 -0.033 0.000 1.188 72 I CA -0.343 60.952 61.300 -0.008 0.000 1.014 72 I CB 2.121 40.145 38.000 0.041 0.000 1.242 72 I HN 0.295 nan 8.210 nan 0.000 0.430 73 S N 3.717 119.333 115.700 -0.139 0.000 2.549 73 S HA 0.712 5.198 4.470 0.028 0.000 0.280 73 S C -1.547 172.965 174.600 -0.147 0.000 1.109 73 S CA -0.292 57.905 58.200 -0.004 0.000 0.905 73 S CB 1.248 64.471 63.200 0.037 0.000 1.081 73 S HN 0.521 nan 8.310 nan 0.000 0.477 74 Y N 1.176 121.590 120.300 0.191 0.000 2.876 74 Y HA 0.547 5.114 4.550 0.028 0.000 0.318 74 Y C 1.919 177.898 175.900 0.133 0.000 1.275 74 Y CA -0.178 58.037 58.100 0.193 0.000 1.144 74 Y CB -0.076 38.542 38.460 0.264 0.000 1.376 74 Y HN 0.731 nan 8.280 nan 0.000 0.589 75 G N -0.098 108.894 108.800 0.319 0.000 2.663 75 G HA2 -0.311 3.666 3.960 0.028 0.000 0.222 75 G HA3 -0.311 3.666 3.960 0.028 0.000 0.222 75 G C 0.084 175.068 174.900 0.139 0.000 1.146 75 G CA 2.049 47.263 45.100 0.189 0.000 0.764 75 G HN 0.744 nan 8.290 nan 0.000 0.608 76 D N -2.516 117.966 120.400 0.137 0.000 2.616 76 D HA 0.484 5.140 4.640 0.028 0.000 0.260 76 D C 0.955 177.303 176.300 0.080 0.000 1.158 76 D CA -0.304 53.745 54.000 0.081 0.000 1.085 76 D CB 0.557 41.381 40.800 0.040 0.000 1.222 76 D HN 0.042 nan 8.370 nan 0.000 0.626 77 G N -0.585 108.240 108.800 0.041 0.000 3.084 77 G HA2 0.291 4.268 3.960 0.028 0.000 0.254 77 G HA3 0.291 4.268 3.960 0.028 0.000 0.254 77 G C -0.046 174.867 174.900 0.021 0.000 0.834 77 G CA -0.107 45.014 45.100 0.035 0.000 1.999 77 G HN 0.532 nan 8.290 nan 0.000 0.611 78 S N -0.140 115.599 115.700 0.066 0.000 2.594 78 S HA 0.701 5.188 4.470 0.028 0.000 0.322 78 S C 0.082 174.869 174.600 0.312 0.000 1.085 78 S CA -0.239 57.981 58.200 0.033 0.000 1.116 78 S CB 1.635 64.758 63.200 -0.129 0.000 0.979 78 S HN 0.588 nan 8.310 nan 0.000 0.465 79 S N 2.564 118.424 115.700 0.268 0.000 2.766 79 S HA 0.996 5.482 4.470 0.028 0.000 0.307 79 S C -0.323 174.420 174.600 0.238 0.000 1.121 79 S CA -0.589 57.758 58.200 0.244 0.000 0.980 79 S CB 1.458 64.693 63.200 0.059 0.000 1.159 79 S HN 2.107 nan 8.310 nan 0.000 0.546 80 A N 0.451 123.222 122.820 -0.080 0.000 2.573 80 A HA 0.706 5.042 4.320 0.028 0.000 0.299 80 A C -0.459 176.670 177.584 -0.758 0.000 1.060 80 A CA -0.234 51.530 52.037 -0.454 0.000 0.736 80 A CB 0.530 18.967 19.000 -0.937 0.000 1.280 80 A HN 2.060 nan 8.150 nan 0.000 0.401 81 S N 0.327 115.385 115.700 -1.070 0.000 2.688 81 S HA 1.036 5.522 4.470 0.028 0.000 0.275 81 S C 0.114 173.782 174.600 -1.553 0.000 1.175 81 S CA 0.109 57.343 58.200 -1.610 0.000 0.818 81 S CB 1.155 63.874 63.200 -0.801 0.000 1.157 81 S HN 2.817 nan 8.310 nan 0.000 0.482 82 G N 0.196 108.144 108.800 -1.420 0.000 2.356 82 G HA2 0.384 4.361 3.960 0.028 0.000 0.266 82 G HA3 0.384 4.361 3.960 0.028 0.000 0.266 82 G C -2.201 172.623 174.900 -0.126 0.000 1.312 82 G CA -0.441 44.358 45.100 -0.501 0.000 0.922 82 G HN 0.797 nan 8.290 nan 0.000 0.480 83 D N -1.491 119.142 120.400 0.389 0.000 2.549 83 D HA 0.678 5.334 4.640 0.028 0.000 0.270 83 D C -0.188 176.469 176.300 0.595 0.000 1.181 83 D CA -0.231 54.022 54.000 0.422 0.000 1.070 83 D CB 1.905 42.888 40.800 0.305 0.000 1.154 83 D HN 0.399 nan 8.370 nan 0.000 0.602 84 V N 0.311 120.424 119.914 0.332 0.000 2.760 84 V HA 0.440 4.577 4.120 0.028 0.000 0.309 84 V C -1.341 174.789 176.094 0.060 0.000 1.077 84 V CA -0.785 61.657 62.300 0.238 0.000 0.910 84 V CB 1.181 33.096 31.823 0.154 0.000 1.008 84 V HN 0.468 nan 8.190 nan 0.000 0.424 85 Y N 2.094 122.414 120.300 0.033 0.000 2.536 85 Y HA 0.621 5.187 4.550 0.028 0.000 0.347 85 Y C 0.440 176.330 175.900 -0.018 0.000 1.000 85 Y CA -1.047 57.078 58.100 0.041 0.000 1.051 85 Y CB 2.277 40.833 38.460 0.161 0.000 1.259 85 Y HN 0.331 nan 8.280 nan 0.000 0.468 86 R N 2.414 122.985 120.500 0.119 0.000 2.278 86 R HA 0.235 4.592 4.340 0.028 0.000 0.322 86 R C -1.325 175.031 176.300 0.093 0.000 1.058 86 R CA -0.105 56.026 56.100 0.051 0.000 0.991 86 R CB 0.484 30.776 30.300 -0.014 0.000 1.140 86 R HN 0.771 nan 8.270 nan 0.000 0.518 87 D N 0.210 120.662 120.400 0.088 0.000 2.654 87 D HA 0.340 4.997 4.640 0.028 0.000 0.255 87 D C -0.612 175.714 176.300 0.044 0.000 1.101 87 D CA -0.367 53.690 54.000 0.096 0.000 1.116 87 D CB 2.010 42.913 40.800 0.171 0.000 1.348 87 D HN 0.088 nan 8.370 nan 0.000 0.609 88 T N 0.431 115.012 114.554 0.045 0.000 2.806 88 T HA 0.490 4.857 4.350 0.028 0.000 0.290 88 T C -0.397 174.302 174.700 -0.001 0.000 0.966 88 T CA -0.360 61.755 62.100 0.025 0.000 1.060 88 T CB 0.828 69.711 68.868 0.025 0.000 0.927 88 T HN 0.051 nan 8.240 nan 0.000 0.485 89 V N 3.722 123.631 119.914 -0.009 0.000 2.588 89 V HA 0.516 4.653 4.120 0.028 0.000 0.304 89 V C -0.061 175.990 176.094 -0.072 0.000 1.042 89 V CA -0.804 61.442 62.300 -0.090 0.000 0.877 89 V CB 2.348 34.061 31.823 -0.183 0.000 0.996 89 V HN 0.929 nan 8.190 nan 0.000 0.425 90 T N 4.039 118.512 114.554 -0.135 0.000 2.815 90 T HA 0.579 4.946 4.350 0.028 0.000 0.289 90 T C -0.614 173.976 174.700 -0.184 0.000 1.000 90 T CA -0.384 61.659 62.100 -0.094 0.000 0.958 90 T CB 1.465 70.307 68.868 -0.044 0.000 0.944 90 T HN 0.342 nan 8.240 nan 0.000 0.442 91 V N 2.808 122.609 119.914 -0.188 0.000 2.380 91 V HA 0.605 4.742 4.120 0.028 0.000 0.286 91 V C 1.010 177.109 176.094 0.009 0.000 1.015 91 V CA -0.425 61.762 62.300 -0.188 0.000 0.834 91 V CB 0.973 32.491 31.823 -0.509 0.000 1.009 91 V HN 1.191 nan 8.190 nan 0.000 0.428 92 G N 3.610 112.446 108.800 0.060 0.000 2.225 92 G HA2 0.032 4.008 3.960 0.028 0.000 0.267 92 G HA3 0.032 4.008 3.960 0.028 0.000 0.267 92 G C 1.174 176.141 174.900 0.112 0.000 1.024 92 G CA 0.925 46.101 45.100 0.127 0.000 0.784 92 G HN 2.184 nan 8.290 nan 0.000 0.507 93 G N -3.108 105.731 108.800 0.066 0.000 2.254 93 G HA2 -0.051 3.926 3.960 0.028 0.000 0.225 93 G HA3 -0.051 3.926 3.960 0.028 0.000 0.225 93 G C 0.463 175.400 174.900 0.061 0.000 1.003 93 G CA 0.288 45.423 45.100 0.058 0.000 0.622 93 G HN 1.707 nan 8.290 nan 0.000 0.507 94 V N 2.716 122.681 119.914 0.085 0.000 2.427 94 V HA 0.573 4.710 4.120 0.028 0.000 0.268 94 V C 0.584 176.741 176.094 0.104 0.000 1.046 94 V CA 0.487 62.835 62.300 0.080 0.000 0.970 94 V CB 0.965 32.831 31.823 0.072 0.000 1.001 94 V HN 0.333 nan 8.190 nan 0.000 0.476 95 T N 3.590 118.180 114.554 0.060 0.000 2.918 95 T HA 0.653 5.020 4.350 0.028 0.000 0.286 95 T C -0.069 174.656 174.700 0.042 0.000 1.026 95 T CA -0.416 61.722 62.100 0.064 0.000 1.031 95 T CB 1.906 70.792 68.868 0.030 0.000 1.046 95 T HN 0.797 nan 8.240 nan 0.000 0.479 96 T N 1.310 115.901 114.554 0.063 0.000 2.956 96 T HA 0.386 4.752 4.350 0.028 0.000 0.312 96 T C -0.303 174.413 174.700 0.027 0.000 1.151 96 T CA -0.829 61.284 62.100 0.022 0.000 1.024 96 T CB 0.802 69.666 68.868 -0.006 0.000 1.140 96 T HN 0.626 nan 8.240 nan 0.000 0.473 97 N N 2.704 121.408 118.700 0.006 0.000 2.204 97 N HA 0.116 4.872 4.740 0.028 0.000 0.219 97 N C 0.243 175.755 175.510 0.003 0.000 1.151 97 N CA -0.469 52.586 53.050 0.009 0.000 0.867 97 N CB 0.315 38.806 38.487 0.006 0.000 1.043 97 N HN 0.695 nan 8.380 nan 0.000 0.516 98 K N -0.354 120.043 120.400 -0.006 0.000 2.592 98 K HA 0.159 4.495 4.320 0.028 0.000 0.203 98 K C -0.103 176.486 176.600 -0.018 0.000 1.070 98 K CA -0.501 55.777 56.287 -0.016 0.000 1.062 98 K CB 0.555 33.039 32.500 -0.027 0.000 0.814 98 K HN -0.066 nan 8.250 nan 0.000 0.502 99 Q N 2.250 122.049 119.800 -0.002 0.000 2.286 99 Q HA 0.347 4.704 4.340 0.028 0.000 0.257 99 Q C -0.845 175.139 176.000 -0.026 0.000 0.941 99 Q CA -0.052 55.752 55.803 0.001 0.000 0.912 99 Q CB 1.255 30.023 28.738 0.050 0.000 1.192 99 Q HN 0.371 nan 8.270 nan 0.000 0.410 100 A N 3.997 126.792 122.820 -0.041 0.000 2.362 100 A HA 0.526 4.863 4.320 0.028 0.000 0.276 100 A C -0.835 176.688 177.584 -0.103 0.000 1.153 100 A CA -0.534 51.468 52.037 -0.058 0.000 0.813 100 A CB 0.555 19.521 19.000 -0.056 0.000 1.081 100 A HN 0.564 nan 8.150 nan 0.000 0.507 101 V N 3.720 123.575 119.914 -0.100 0.000 2.384 101 V HA 0.220 4.357 4.120 0.028 0.000 0.287 101 V C -0.022 175.966 176.094 -0.176 0.000 1.020 101 V CA -0.428 61.742 62.300 -0.218 0.000 0.850 101 V CB 1.354 32.954 31.823 -0.373 0.000 0.987 101 V HN 0.976 nan 8.190 nan 0.000 0.436 102 E N 3.841 123.831 120.200 -0.349 0.000 2.001 102 E HA 0.529 4.896 4.350 0.028 0.000 0.279 102 E C 0.061 176.511 176.600 -0.250 0.000 1.045 102 E CA -0.274 55.761 56.400 -0.609 0.000 0.833 102 E CB 1.284 30.092 29.700 -1.487 0.000 1.077 102 E HN 0.808 nan 8.360 nan 0.000 0.397 103 A N 2.887 125.874 122.820 0.279 0.000 2.409 103 A HA 0.539 4.875 4.320 0.028 0.000 0.262 103 A C 0.074 178.105 177.584 0.745 0.000 1.113 103 A CA -0.350 51.954 52.037 0.446 0.000 0.790 103 A CB 0.576 19.836 19.000 0.434 0.000 1.046 103 A HN 0.631 nan 8.150 nan 0.000 0.496 104 A N 2.071 125.234 122.820 0.572 0.000 2.301 104 A HA 0.614 4.951 4.320 0.028 0.000 0.312 104 A C 0.806 178.447 177.584 0.096 0.000 1.182 104 A CA 0.104 52.340 52.037 0.333 0.000 0.826 104 A CB 0.534 19.588 19.000 0.090 0.000 1.134 104 A HN 1.766 nan 8.150 nan 0.000 0.501 105 S N 0.528 116.205 115.700 -0.039 0.000 2.937 105 S HA 0.424 4.910 4.470 0.028 0.000 0.252 105 S C -0.235 174.323 174.600 -0.070 0.000 1.022 105 S CA -0.331 57.860 58.200 -0.014 0.000 1.079 105 S CB -0.141 63.069 63.200 0.017 0.000 1.035 105 S HN 0.698 nan 8.310 nan 0.000 0.594 106 K N 1.236 121.551 120.400 -0.143 0.000 2.578 106 K HA 0.433 4.769 4.320 0.028 0.000 0.263 106 K C -1.832 174.655 176.600 -0.189 0.000 0.973 106 K CA -0.367 55.837 56.287 -0.139 0.000 0.909 106 K CB 1.284 33.693 32.500 -0.152 0.000 1.326 106 K HN 0.492 nan 8.250 nan 0.000 0.440 107 I N -0.787 119.727 120.570 -0.093 0.000 3.195 107 I HA 0.567 4.753 4.170 0.028 0.000 0.313 107 I C -0.133 176.046 176.117 0.103 0.000 1.237 107 I CA -0.890 60.398 61.300 -0.021 0.000 0.963 107 I CB 1.993 39.961 38.000 -0.054 0.000 1.278 107 I HN 0.505 nan 8.210 nan 0.000 0.460 108 S N 1.082 116.914 115.700 0.220 0.000 2.652 108 S HA 0.250 4.737 4.470 0.028 0.000 0.270 108 S C 1.176 175.804 174.600 0.046 0.000 1.243 108 S CA 0.185 58.425 58.200 0.066 0.000 0.999 108 S CB 1.578 64.747 63.200 -0.052 0.000 0.973 108 S HN 0.960 nan 8.310 nan 0.000 0.544 109 S N 0.702 116.402 115.700 0.000 0.000 2.369 109 S HA -0.320 4.167 4.470 0.028 0.000 0.225 109 S C 1.778 176.383 174.600 0.009 0.000 1.043 109 S CA 2.257 60.471 58.200 0.022 0.000 1.074 109 S CB -1.250 61.949 63.200 -0.003 0.000 0.962 109 S HN 0.922 nan 8.310 nan 0.000 0.433 110 E N -0.413 119.707 120.200 -0.134 0.000 2.136 110 E HA -0.228 4.138 4.350 0.028 0.000 0.202 110 E C 1.724 178.306 176.600 -0.030 0.000 1.019 110 E CA 2.070 58.364 56.400 -0.178 0.000 0.819 110 E CB -0.412 29.047 29.700 -0.402 0.000 0.739 110 E HN 0.802 nan 8.360 nan 0.000 0.458 111 F N -0.353 119.707 119.950 0.183 0.000 2.074 111 F HA -0.151 4.393 4.527 0.027 0.000 0.293 111 F C 2.480 178.506 175.800 0.378 0.000 1.116 111 F CA 0.558 58.730 58.000 0.287 0.000 1.212 111 F CB -0.458 38.703 39.000 0.268 0.000 0.998 111 F HN -0.082 nan 8.300 nan 0.000 0.471 112 V N 0.263 120.484 119.914 0.512 0.000 2.250 112 V HA -0.351 3.786 4.120 0.028 0.000 0.250 112 V C 1.750 178.114 176.094 0.451 0.000 1.060 112 V CA 2.050 64.637 62.300 0.478 0.000 1.030 112 V CB -0.891 31.119 31.823 0.312 0.000 0.643 112 V HN 0.416 nan 8.190 nan 0.000 0.445 113 Q N -0.496 119.474 119.800 0.282 0.000 2.373 113 Q HA 0.000 4.357 4.340 0.028 0.000 0.206 113 Q C 0.322 176.427 176.000 0.174 0.000 0.942 113 Q CA 0.138 56.051 55.803 0.183 0.000 0.953 113 Q CB -0.026 28.774 28.738 0.104 0.000 1.022 113 Q HN 0.491 nan 8.270 nan 0.000 0.502 114 D N 1.250 121.823 120.400 0.289 0.000 2.781 114 D HA 0.061 4.717 4.640 0.028 0.000 0.254 114 D C -0.630 175.827 176.300 0.262 0.000 1.213 114 D CA -0.190 53.957 54.000 0.245 0.000 0.994 114 D CB 0.179 41.149 40.800 0.282 0.000 1.019 114 D HN -0.098 nan 8.370 nan 0.000 0.514 115 T N 1.185 115.716 114.554 -0.037 0.000 2.946 115 T HA 0.348 4.715 4.350 0.028 0.000 0.312 115 T C 1.125 175.698 174.700 -0.212 0.000 1.066 115 T CA 0.861 62.703 62.100 -0.431 0.000 1.138 115 T CB 1.003 69.672 68.868 -0.332 0.000 1.014 115 T HN 0.563 nan 8.240 nan 0.000 0.544 116 A N 3.619 126.284 122.820 -0.258 0.000 1.528 116 A HA -0.175 4.161 4.320 0.028 0.000 0.214 116 A C 0.900 178.512 177.584 0.046 0.000 0.567 116 A CA 0.348 52.319 52.037 -0.110 0.000 1.144 116 A CB -1.835 17.098 19.000 -0.112 0.000 1.446 116 A HN 0.736 nan 8.150 nan 0.000 0.716 117 N N 1.958 120.736 118.700 0.130 0.000 2.365 117 N HA 0.145 4.902 4.740 0.028 0.000 0.265 117 N C -0.525 175.078 175.510 0.155 0.000 1.288 117 N CA 1.186 54.330 53.050 0.157 0.000 0.869 117 N CB 0.351 38.959 38.487 0.202 0.000 1.071 117 N HN 0.453 nan 8.380 nan 0.000 0.480 118 D N 2.498 122.945 120.400 0.079 0.000 2.395 118 D HA 0.291 4.948 4.640 0.028 0.000 0.213 118 D C 0.917 177.280 176.300 0.106 0.000 1.110 118 D CA 0.239 54.272 54.000 0.056 0.000 0.835 118 D CB 0.322 41.160 40.800 0.063 0.000 0.965 118 D HN 0.741 nan 8.370 nan 0.000 0.505 119 G N -0.213 108.473 108.800 -0.190 0.000 2.325 119 G HA2 0.179 4.155 3.960 0.028 0.000 0.285 119 G HA3 0.179 4.155 3.960 0.028 0.000 0.285 119 G C -1.951 172.444 174.900 -0.840 0.000 1.303 119 G CA -0.994 43.543 45.100 -0.938 0.000 0.970 119 G HN 0.033 nan 8.290 nan 0.000 0.490 120 L N -0.518 120.006 121.223 -1.165 0.000 2.354 120 L HA 0.849 5.205 4.340 0.028 0.000 0.264 120 L C -0.412 176.175 176.870 -0.472 0.000 1.008 120 L CA -0.717 53.746 54.840 -0.628 0.000 0.819 120 L CB 2.055 43.811 42.059 -0.506 0.000 1.339 120 L HN 0.698 nan 8.230 nan 0.000 0.420 121 L N 1.428 122.450 121.223 -0.335 0.000 2.353 121 L HA 0.717 5.074 4.340 0.028 0.000 0.270 121 L C 0.122 176.783 176.870 -0.348 0.000 1.003 121 L CA -0.197 54.379 54.840 -0.441 0.000 0.862 121 L CB 1.078 42.657 42.059 -0.800 0.000 1.221 121 L HN 0.668 nan 8.230 nan 0.000 0.430 122 G N 4.577 113.263 108.800 -0.190 0.000 2.390 122 G HA2 0.443 4.420 3.960 0.028 0.000 0.270 122 G HA3 0.443 4.420 3.960 0.028 0.000 0.270 122 G C 0.050 174.908 174.900 -0.070 0.000 1.211 122 G CA -0.379 44.688 45.100 -0.055 0.000 0.842 122 G HN 0.692 nan 8.290 nan 0.000 0.519 123 L N 1.737 122.949 121.223 -0.017 0.000 3.267 123 L HA 0.326 4.683 4.340 0.028 0.000 0.289 123 L C 1.414 178.469 176.870 0.308 0.000 1.260 123 L CA -0.334 54.508 54.840 0.003 0.000 1.034 123 L CB 0.185 42.044 42.059 -0.333 0.000 1.413 123 L HN 0.616 nan 8.230 nan 0.000 0.594 124 A N -0.231 122.779 122.820 0.317 0.000 2.336 124 A HA 0.570 4.907 4.320 0.028 0.000 0.278 124 A C -0.400 177.268 177.584 0.140 0.000 1.371 124 A CA -0.237 52.030 52.037 0.383 0.000 0.842 124 A CB 0.072 19.321 19.000 0.416 0.000 1.363 124 A HN 0.072 nan 8.150 nan 0.000 0.517 125 F N 0.261 120.236 119.950 0.041 0.000 2.495 125 F HA 0.182 4.725 4.527 0.027 0.000 0.365 125 F C 1.819 177.634 175.800 0.025 0.000 1.090 125 F CA 0.655 58.648 58.000 -0.012 0.000 1.235 125 F CB 0.776 39.685 39.000 -0.151 0.000 1.119 125 F HN 0.466 nan 8.300 nan 0.000 0.562 126 S N 0.829 116.642 115.700 0.190 0.000 2.440 126 S HA -0.231 4.255 4.470 0.028 0.000 0.240 126 S C 2.214 176.872 174.600 0.096 0.000 1.014 126 S CA 1.442 59.715 58.200 0.121 0.000 0.980 126 S CB -0.451 62.804 63.200 0.092 0.000 0.775 126 S HN 0.801 nan 8.310 nan 0.000 0.499 127 S N 2.114 117.872 115.700 0.098 0.000 2.440 127 S HA -0.086 4.400 4.470 0.028 0.000 0.238 127 S C 1.542 176.156 174.600 0.024 0.000 1.010 127 S CA 1.123 59.346 58.200 0.039 0.000 0.972 127 S CB -0.845 62.353 63.200 -0.002 0.000 0.774 127 S HN 0.823 nan 8.310 nan 0.000 0.501 128 I N -0.988 119.603 120.570 0.035 0.000 3.928 128 I HA 0.278 4.465 4.170 0.028 0.000 0.335 128 I C 0.474 176.624 176.117 0.055 0.000 1.325 128 I CA -0.706 60.606 61.300 0.020 0.000 1.107 128 I CB -0.415 37.573 38.000 -0.021 0.000 1.014 128 I HN 0.106 nan 8.210 nan 0.000 0.400 129 N N 2.866 121.607 118.700 0.069 0.000 2.305 129 N HA -0.096 4.660 4.740 0.028 0.000 0.232 129 N C 0.871 176.431 175.510 0.083 0.000 1.274 129 N CA 1.486 54.583 53.050 0.078 0.000 0.870 129 N CB 0.955 39.484 38.487 0.070 0.000 1.105 129 N HN 0.399 nan 8.380 nan 0.000 0.436 130 T N -1.385 113.235 114.554 0.110 0.000 3.085 130 T HA 0.166 4.533 4.350 0.028 0.000 0.264 130 T C 0.664 175.461 174.700 0.161 0.000 1.019 130 T CA -0.449 61.726 62.100 0.124 0.000 0.910 130 T CB -0.210 68.745 68.868 0.145 0.000 1.059 130 T HN 0.150 nan 8.240 nan 0.000 0.542 131 V N 2.290 122.306 119.914 0.170 0.000 2.872 131 V HA 0.246 4.382 4.120 0.028 0.000 0.307 131 V C 0.096 176.284 176.094 0.157 0.000 1.072 131 V CA 0.130 62.562 62.300 0.219 0.000 1.148 131 V CB 0.964 32.920 31.823 0.222 0.000 0.954 131 V HN 0.558 nan 8.190 nan 0.000 0.490 132 Q N 4.975 124.858 119.800 0.138 0.000 2.389 132 Q HA 0.344 4.701 4.340 0.028 0.000 0.277 132 Q C -2.079 173.789 176.000 -0.220 0.000 1.082 132 Q CA -1.645 54.150 55.803 -0.013 0.000 0.810 132 Q CB 2.840 31.566 28.738 -0.019 0.000 1.374 132 Q HN 0.416 nan 8.270 nan 0.000 0.422 133 P HA -0.013 nan 4.420 nan 0.000 0.240 133 P C -0.559 176.639 177.300 -0.170 0.000 1.190 133 P CA 0.660 63.595 63.100 -0.276 0.000 0.781 133 P CB 0.640 32.117 31.700 -0.371 0.000 0.931 134 K N 0.413 120.764 120.400 -0.081 0.000 2.323 134 K HA 0.585 4.922 4.320 0.028 0.000 0.259 134 K C 0.031 176.722 176.600 0.152 0.000 0.947 134 K CA -0.815 55.522 56.287 0.084 0.000 0.819 134 K CB 2.183 34.777 32.500 0.157 0.000 1.109 134 K HN -0.119 nan 8.250 nan 0.000 0.429 135 A N 2.987 125.863 122.820 0.094 0.000 2.492 135 A HA 0.028 4.364 4.320 0.028 0.000 0.236 135 A C -0.112 177.529 177.584 0.094 0.000 1.078 135 A CA 0.252 52.344 52.037 0.092 0.000 0.773 135 A CB 0.271 19.309 19.000 0.063 0.000 1.023 135 A HN 0.607 nan 8.150 nan 0.000 0.504 136 Q N -0.369 119.477 119.800 0.077 0.000 2.445 136 Q HA 0.514 4.871 4.340 0.028 0.000 0.281 136 Q C -0.211 175.809 176.000 0.034 0.000 1.101 136 Q CA -0.458 55.374 55.803 0.049 0.000 0.833 136 Q CB 1.544 30.301 28.738 0.032 0.000 1.416 136 Q HN 0.882 nan 8.270 nan 0.000 0.451 137 T N -1.684 112.879 114.554 0.015 0.000 2.909 137 T HA 0.364 4.730 4.350 0.028 0.000 0.289 137 T C 0.713 175.419 174.700 0.010 0.000 1.005 137 T CA -0.582 61.525 62.100 0.010 0.000 1.084 137 T CB 0.706 69.563 68.868 -0.018 0.000 0.975 137 T HN 0.645 nan 8.240 nan 0.000 0.509 138 T N 0.749 115.323 114.554 0.033 0.000 2.667 138 T HA 0.175 4.541 4.350 0.028 0.000 0.305 138 T C 0.859 175.585 174.700 0.042 0.000 1.022 138 T CA -0.553 61.575 62.100 0.047 0.000 0.995 138 T CB 0.044 68.967 68.868 0.092 0.000 1.026 138 T HN 0.549 nan 8.240 nan 0.000 0.527 139 F N 0.638 120.522 119.950 -0.109 0.000 2.084 139 F HA 0.033 4.576 4.527 0.027 0.000 0.296 139 F C 1.959 177.708 175.800 -0.085 0.000 1.111 139 F CA 1.102 59.010 58.000 -0.154 0.000 1.224 139 F CB -0.819 38.015 39.000 -0.275 0.000 0.991 139 F HN 0.615 nan 8.300 nan 0.000 0.471 140 F N 1.560 121.365 119.950 -0.242 0.000 2.087 140 F HA -0.275 4.269 4.527 0.029 0.000 0.299 140 F C 2.367 178.075 175.800 -0.154 0.000 1.100 140 F CA 2.381 60.269 58.000 -0.186 0.000 1.226 140 F CB -1.118 37.941 39.000 0.099 0.000 0.983 140 F HN 0.106 nan 8.300 nan 0.000 0.479 141 D N -0.515 119.748 120.400 -0.229 0.000 2.144 141 D HA -0.153 4.504 4.640 0.028 0.000 0.199 141 D C 2.081 178.199 176.300 -0.302 0.000 0.984 141 D CA 1.856 55.675 54.000 -0.302 0.000 0.834 141 D CB -0.185 40.574 40.800 -0.068 0.000 0.955 141 D HN 0.363 nan 8.370 nan 0.000 0.465 142 T N -0.318 114.072 114.554 -0.274 0.000 2.951 142 T HA -0.067 4.300 4.350 0.028 0.000 0.268 142 T C 1.749 176.260 174.700 -0.315 0.000 1.073 142 T CA 1.252 63.206 62.100 -0.244 0.000 1.134 142 T CB 0.182 68.940 68.868 -0.183 0.000 0.884 142 T HN 0.196 nan 8.240 nan 0.000 0.479 143 V N -1.429 118.198 119.914 -0.479 0.000 3.483 143 V HA 0.409 4.546 4.120 0.028 0.000 0.301 143 V C 1.871 177.767 176.094 -0.330 0.000 1.389 143 V CA -0.247 61.798 62.300 -0.425 0.000 1.101 143 V CB -0.239 31.202 31.823 -0.637 0.000 0.971 143 V HN 0.162 nan 8.190 nan 0.000 0.434 144 K N 2.409 122.566 120.400 -0.405 0.000 2.059 144 K HA -0.213 4.123 4.320 0.028 0.000 0.212 144 K C 2.053 178.541 176.600 -0.186 0.000 1.050 144 K CA 2.341 58.386 56.287 -0.403 0.000 0.927 144 K CB -0.268 31.943 32.500 -0.482 0.000 0.714 144 K HN 0.772 nan 8.250 nan 0.000 0.447 145 S N -0.099 115.512 115.700 -0.148 0.000 2.650 145 S HA 0.007 4.493 4.470 0.028 0.000 0.219 145 S C 1.132 175.696 174.600 -0.059 0.000 0.960 145 S CA 0.127 58.278 58.200 -0.082 0.000 0.925 145 S CB 0.191 63.349 63.200 -0.071 0.000 0.775 145 S HN 0.347 nan 8.310 nan 0.000 0.525 146 Q N 0.261 120.020 119.800 -0.069 0.000 2.317 146 Q HA 0.390 4.747 4.340 0.028 0.000 0.220 146 Q C -0.086 175.914 176.000 -0.000 0.000 0.873 146 Q CA -0.046 55.733 55.803 -0.041 0.000 0.936 146 Q CB 0.295 28.995 28.738 -0.063 0.000 1.105 146 Q HN 0.505 nan 8.270 nan 0.000 0.520 147 L N 2.021 123.255 121.223 0.017 0.000 2.371 147 L HA 0.088 4.445 4.340 0.028 0.000 0.272 147 L C 0.630 177.557 176.870 0.095 0.000 1.124 147 L CA -0.556 54.340 54.840 0.094 0.000 0.816 147 L CB 0.690 42.846 42.059 0.161 0.000 1.129 147 L HN 0.017 nan 8.230 nan 0.000 0.448 148 D N 0.531 121.001 120.400 0.117 0.000 2.182 148 D HA -0.084 4.572 4.640 0.028 0.000 0.201 148 D C 0.159 176.524 176.300 0.107 0.000 0.986 148 D CA 1.253 55.312 54.000 0.098 0.000 0.847 148 D CB 0.189 41.051 40.800 0.103 0.000 0.942 148 D HN 0.442 nan 8.370 nan 0.000 0.467 149 S N -0.076 115.713 115.700 0.148 0.000 2.541 149 S HA 0.344 4.831 4.470 0.028 0.000 0.280 149 S C -2.680 172.035 174.600 0.192 0.000 1.112 149 S CA -1.190 57.096 58.200 0.143 0.000 0.925 149 S CB 3.027 66.312 63.200 0.142 0.000 1.067 149 S HN -0.077 nan 8.310 nan 0.000 0.479 150 P HA 0.273 nan 4.420 nan 0.000 0.230 150 P C -1.014 176.567 177.300 0.468 0.000 1.791 150 P CA -0.143 63.098 63.100 0.235 0.000 1.020 150 P CB -0.864 30.915 31.700 0.133 0.000 1.977 151 L N -0.406 121.131 121.223 0.524 0.000 2.765 151 L HA 0.844 5.201 4.340 0.028 0.000 0.263 151 L C -0.990 176.008 176.870 0.213 0.000 1.068 151 L CA -1.588 53.428 54.840 0.293 0.000 0.903 151 L CB 1.018 43.112 42.059 0.060 0.000 1.512 151 L HN -0.002 nan 8.230 nan 0.000 0.404 152 F N -1.513 118.258 119.950 -0.299 0.000 2.631 152 F HA 1.031 5.574 4.527 0.027 0.000 0.308 152 F C -0.770 174.769 175.800 -0.436 0.000 1.097 152 F CA -0.716 57.010 58.000 -0.456 0.000 0.952 152 F CB 1.302 39.783 39.000 -0.866 0.000 1.307 152 F HN 0.880 nan 8.300 nan 0.000 0.450 153 A N 1.598 124.251 122.820 -0.277 0.000 2.423 153 A HA 0.906 5.242 4.320 0.028 0.000 0.304 153 A C -1.190 176.185 177.584 -0.349 0.000 1.104 153 A CA -0.409 51.348 52.037 -0.467 0.000 0.757 153 A CB 1.784 20.391 19.000 -0.656 0.000 1.313 153 A HN 2.025 nan 8.150 nan 0.000 0.423 154 V N -0.754 118.872 119.914 -0.480 0.000 2.735 154 V HA 0.782 4.918 4.120 0.028 0.000 0.310 154 V C -0.810 175.058 176.094 -0.378 0.000 1.061 154 V CA -0.447 61.560 62.300 -0.487 0.000 0.913 154 V CB 1.753 33.264 31.823 -0.520 0.000 1.005 154 V HN 0.944 nan 8.190 nan 0.000 0.428 155 Q N 4.320 123.955 119.800 -0.275 0.000 2.616 155 Q HA 0.491 4.848 4.340 0.028 0.000 0.250 155 Q C -1.681 174.224 176.000 -0.159 0.000 0.991 155 Q CA -0.456 55.302 55.803 -0.075 0.000 0.707 155 Q CB 1.506 30.317 28.738 0.121 0.000 1.247 155 Q HN 0.934 nan 8.270 nan 0.000 0.491 156 L N 2.959 124.055 121.223 -0.212 0.000 2.326 156 L HA 0.474 4.830 4.340 0.028 0.000 0.278 156 L C 0.164 177.018 176.870 -0.027 0.000 1.092 156 L CA -0.371 54.321 54.840 -0.247 0.000 0.810 156 L CB 0.677 42.432 42.059 -0.505 0.000 1.153 156 L HN 0.211 nan 8.230 nan 0.000 0.439 157 K N 0.936 121.406 120.400 0.116 0.000 2.208 157 K HA 0.315 4.651 4.320 0.028 0.000 0.247 157 K C -0.825 175.903 176.600 0.213 0.000 0.953 157 K CA -0.947 55.434 56.287 0.157 0.000 0.837 157 K CB 1.728 34.298 32.500 0.117 0.000 1.131 157 K HN 0.455 nan 8.250 nan 0.000 0.431 158 H N 2.361 121.449 119.070 0.030 0.000 2.800 158 H HA 0.071 4.645 4.556 0.030 0.000 0.291 158 H C -0.516 174.782 175.328 -0.049 0.000 1.076 158 H CA 0.551 56.550 56.048 -0.082 0.000 1.452 158 H CB 0.127 29.646 29.762 -0.404 0.000 1.461 158 H HN 0.520 nan 8.280 nan 0.000 0.488 159 D N 2.527 122.539 120.400 -0.648 0.000 2.751 159 D HA -0.200 4.456 4.640 0.028 0.000 0.233 159 D C -0.964 175.199 176.300 -0.228 0.000 1.149 159 D CA 1.365 55.058 54.000 -0.511 0.000 0.682 159 D CB -1.228 39.181 40.800 -0.650 0.000 1.068 159 D HN 0.786 nan 8.370 nan 0.000 0.429 160 A N -0.476 122.266 122.820 -0.131 0.000 2.594 160 A HA 0.603 4.940 4.320 0.028 0.000 0.296 160 A C -2.796 174.795 177.584 0.013 0.000 1.056 160 A CA -1.135 50.875 52.037 -0.045 0.000 0.693 160 A CB 1.755 20.753 19.000 -0.003 0.000 1.278 160 A HN -0.105 nan 8.150 nan 0.000 0.408 161 P HA 0.313 nan 4.420 nan 0.000 0.267 161 P C 0.462 177.805 177.300 0.071 0.000 1.205 161 P CA 0.792 63.920 63.100 0.047 0.000 0.765 161 P CB 1.137 32.851 31.700 0.024 0.000 0.828 162 G N 1.723 110.582 108.800 0.098 0.000 2.945 162 G HA2 0.585 4.562 3.960 0.028 0.000 0.156 162 G HA3 0.585 4.562 3.960 0.028 0.000 0.156 162 G C -0.902 173.999 174.900 0.002 0.000 1.375 162 G CA -0.561 44.561 45.100 0.037 0.000 1.039 162 G HN 0.560 nan 8.290 nan 0.000 0.586 163 V N -1.628 118.236 119.914 -0.082 0.000 3.108 163 V HA 0.556 4.693 4.120 0.028 0.000 0.287 163 V C -2.193 173.790 176.094 -0.185 0.000 1.436 163 V CA -0.943 61.331 62.300 -0.044 0.000 1.001 163 V CB 2.017 33.859 31.823 0.032 0.000 1.141 163 V HN 0.601 nan 8.190 nan 0.000 0.443 164 Y N 3.171 123.462 120.300 -0.016 0.000 2.328 164 Y HA 0.600 5.168 4.550 0.030 0.000 0.333 164 Y C -0.091 175.788 175.900 -0.035 0.000 0.958 164 Y CA -0.619 57.443 58.100 -0.063 0.000 1.167 164 Y CB 1.602 40.050 38.460 -0.021 0.000 1.151 164 Y HN 0.575 nan 8.280 nan 0.000 0.470 165 D N 3.858 124.250 120.400 -0.013 0.000 2.233 165 D HA 0.266 4.922 4.640 0.028 0.000 0.240 165 D C -1.080 175.170 176.300 -0.083 0.000 1.074 165 D CA -0.124 53.863 54.000 -0.021 0.000 0.838 165 D CB 1.013 41.627 40.800 -0.311 0.000 1.124 165 D HN 0.241 nan 8.370 nan 0.000 0.475 166 F N 0.477 120.622 119.950 0.325 0.000 2.388 166 F HA 0.405 4.949 4.527 0.029 0.000 0.358 166 F C 1.424 177.470 175.800 0.410 0.000 1.122 166 F CA -0.392 57.822 58.000 0.356 0.000 1.056 166 F CB 1.866 41.067 39.000 0.334 0.000 1.155 166 F HN 0.561 nan 8.300 nan 0.000 0.461 167 G N 2.992 112.090 108.800 0.497 0.000 2.143 167 G HA2 -0.271 3.705 3.960 0.028 0.000 0.249 167 G HA3 -0.271 3.705 3.960 0.028 0.000 0.249 167 G C -0.605 174.551 174.900 0.428 0.000 0.981 167 G CA 0.352 45.707 45.100 0.424 0.000 0.665 167 G HN 1.128 nan 8.290 nan 0.000 0.528 168 Y N -2.127 118.276 120.300 0.172 0.000 2.702 168 Y HA 0.718 5.285 4.550 0.028 0.000 0.336 168 Y C -1.161 174.827 175.900 0.147 0.000 1.203 168 Y CA -2.533 55.651 58.100 0.140 0.000 1.072 168 Y CB 0.713 39.252 38.460 0.132 0.000 1.327 168 Y HN 0.203 nan 8.280 nan 0.000 0.456 169 I N 2.868 123.439 120.570 0.003 0.000 2.362 169 I HA 0.251 4.437 4.170 0.028 0.000 0.289 169 I C -0.893 175.262 176.117 0.062 0.000 0.994 169 I CA -0.578 60.710 61.300 -0.021 0.000 1.158 169 I CB 1.417 39.492 38.000 0.125 0.000 1.315 169 I HN 0.596 nan 8.210 nan 0.000 0.451 170 D N 6.119 126.490 120.400 -0.048 0.000 2.393 170 D HA 0.048 4.705 4.640 0.028 0.000 0.232 170 D C 0.730 177.015 176.300 -0.026 0.000 1.192 170 D CA -0.001 54.035 54.000 0.061 0.000 0.882 170 D CB 0.824 41.654 40.800 0.051 0.000 1.038 170 D HN 0.422 nan 8.370 nan 0.000 0.499 171 D N 1.538 121.941 120.400 0.005 0.000 2.309 171 D HA -0.153 4.504 4.640 0.028 0.000 0.212 171 D C 1.511 177.584 176.300 -0.377 0.000 0.968 171 D CA 0.749 54.637 54.000 -0.186 0.000 0.882 171 D CB 0.260 40.984 40.800 -0.126 0.000 0.918 171 D HN 0.473 nan 8.370 nan 0.000 0.503 172 S N -0.483 115.090 115.700 -0.211 0.000 2.603 172 S HA 0.053 4.540 4.470 0.028 0.000 0.220 172 S C 1.415 175.886 174.600 -0.215 0.000 0.967 172 S CA 0.059 58.141 58.200 -0.196 0.000 0.920 172 S CB 0.174 63.317 63.200 -0.095 0.000 0.773 172 S HN 0.091 nan 8.310 nan 0.000 0.529 173 K N 0.167 120.390 120.400 -0.295 0.000 2.367 173 K HA 0.225 4.562 4.320 0.028 0.000 0.194 173 K C -0.341 176.117 176.600 -0.237 0.000 1.027 173 K CA 0.032 56.141 56.287 -0.297 0.000 1.075 173 K CB 0.370 32.573 32.500 -0.494 0.000 0.845 173 K HN 0.731 nan 8.250 nan 0.000 0.529 174 Y N -1.794 118.281 120.300 -0.375 0.000 2.615 174 Y HA 0.496 5.062 4.550 0.026 0.000 0.341 174 Y C -0.785 175.031 175.900 -0.140 0.000 1.089 174 Y CA -1.622 56.340 58.100 -0.230 0.000 1.049 174 Y CB 0.870 39.189 38.460 -0.235 0.000 1.296 174 Y HN -0.139 nan 8.280 nan 0.000 0.470 175 T N -0.549 113.979 114.554 -0.044 0.000 2.887 175 T HA 0.779 5.145 4.350 0.028 0.000 0.288 175 T C 0.332 175.064 174.700 0.053 0.000 1.021 175 T CA -0.202 61.842 62.100 -0.093 0.000 1.000 175 T CB 1.036 69.878 68.868 -0.045 0.000 1.034 175 T HN 2.277 nan 8.240 nan 0.000 0.467 176 G N 1.401 110.208 108.800 0.011 0.000 2.693 176 G HA2 0.003 3.979 3.960 0.028 0.000 0.226 176 G HA3 0.003 3.979 3.960 0.028 0.000 0.226 176 G C -0.062 174.934 174.900 0.159 0.000 1.354 176 G CA -0.217 44.924 45.100 0.069 0.000 0.873 176 G HN 1.550 nan 8.290 nan 0.000 0.562 177 S N -1.320 114.446 115.700 0.110 0.000 2.646 177 S HA 0.682 5.168 4.470 0.028 0.000 0.276 177 S C 0.680 175.244 174.600 -0.059 0.000 1.222 177 S CA -0.570 57.688 58.200 0.097 0.000 1.014 177 S CB 0.562 63.789 63.200 0.044 0.000 0.991 177 S HN 0.765 nan 8.310 nan 0.000 0.533 178 I N 3.177 123.655 120.570 -0.154 0.000 2.416 178 I HA 0.175 4.361 4.170 0.028 0.000 0.288 178 I C 0.198 176.078 176.117 -0.395 0.000 1.051 178 I CA -0.104 60.931 61.300 -0.441 0.000 1.375 178 I CB 1.283 38.934 38.000 -0.580 0.000 1.407 178 I HN 0.540 nan 8.210 nan 0.000 0.516 179 T N 5.887 120.139 114.554 -0.503 0.000 2.795 179 T HA 0.423 4.790 4.350 0.028 0.000 0.282 179 T C -0.672 173.807 174.700 -0.368 0.000 0.980 179 T CA -0.271 61.649 62.100 -0.299 0.000 1.012 179 T CB 0.513 69.248 68.868 -0.220 0.000 0.936 179 T HN 0.165 nan 8.240 nan 0.000 0.457 180 Y N 1.381 121.619 120.300 -0.103 0.000 2.420 180 Y HA 0.556 5.123 4.550 0.030 0.000 0.334 180 Y C 0.957 176.838 175.900 -0.032 0.000 1.094 180 Y CA -0.603 57.425 58.100 -0.120 0.000 1.126 180 Y CB 1.891 40.280 38.460 -0.117 0.000 1.217 180 Y HN 0.580 nan 8.280 nan 0.000 0.462 181 T N 1.323 115.957 114.554 0.133 0.000 2.906 181 T HA 0.270 4.637 4.350 0.028 0.000 0.295 181 T C -1.430 173.353 174.700 0.139 0.000 1.061 181 T CA -1.157 61.032 62.100 0.149 0.000 1.000 181 T CB 1.368 70.364 68.868 0.214 0.000 1.103 181 T HN 0.299 nan 8.240 nan 0.000 0.486 182 D N 1.880 122.362 120.400 0.137 0.000 2.351 182 D HA 0.465 5.121 4.640 0.028 0.000 0.251 182 D C -0.013 176.390 176.300 0.172 0.000 1.137 182 D CA -0.051 54.024 54.000 0.125 0.000 0.879 182 D CB 1.004 41.857 40.800 0.088 0.000 1.181 182 D HN 0.714 nan 8.370 nan 0.000 0.448 183 A N 2.180 125.108 122.820 0.181 0.000 2.331 183 A HA 0.252 4.589 4.320 0.028 0.000 0.283 183 A C -0.046 177.620 177.584 0.137 0.000 1.142 183 A CA -0.555 51.626 52.037 0.240 0.000 0.812 183 A CB 0.613 19.823 19.000 0.351 0.000 1.074 183 A HN 0.392 nan 8.150 nan 0.000 0.497 184 D N 1.783 122.269 120.400 0.143 0.000 2.412 184 D HA 0.289 4.946 4.640 0.028 0.000 0.224 184 D C 0.899 177.167 176.300 -0.052 0.000 1.093 184 D CA 0.200 54.221 54.000 0.035 0.000 0.850 184 D CB 0.893 41.733 40.800 0.067 0.000 1.046 184 D HN 0.365 nan 8.370 nan 0.000 0.507 185 S N 1.710 117.236 115.700 -0.290 0.000 2.597 185 S HA -0.012 4.474 4.470 0.028 0.000 0.224 185 S C 1.727 176.073 174.600 -0.422 0.000 0.955 185 S CA -0.125 57.695 58.200 -0.634 0.000 0.933 185 S CB 0.205 62.413 63.200 -1.653 0.000 0.788 185 S HN 0.251 nan 8.310 nan 0.000 0.488 186 S N 2.077 117.646 115.700 -0.217 0.000 2.402 186 S HA -0.159 4.327 4.470 0.028 0.000 0.233 186 S C 1.633 176.141 174.600 -0.154 0.000 1.030 186 S CA 1.435 59.541 58.200 -0.156 0.000 1.003 186 S CB -0.292 62.863 63.200 -0.074 0.000 0.813 186 S HN 0.816 nan 8.310 nan 0.000 0.477 187 Q N -0.833 118.878 119.800 -0.148 0.000 2.198 187 Q HA 0.356 4.712 4.340 0.028 0.000 0.209 187 Q C 1.135 176.821 176.000 -0.525 0.000 0.848 187 Q CA 0.327 55.992 55.803 -0.229 0.000 0.974 187 Q CB 0.771 29.474 28.738 -0.058 0.000 1.115 187 Q HN 0.592 nan 8.270 nan 0.000 0.494 188 G N 0.464 109.032 108.800 -0.388 0.000 2.176 188 G HA2 -0.274 3.702 3.960 0.028 0.000 0.253 188 G HA3 -0.274 3.702 3.960 0.028 0.000 0.253 188 G C -0.309 174.537 174.900 -0.091 0.000 0.979 188 G CA -0.031 44.895 45.100 -0.289 0.000 0.641 188 G HN 0.277 nan 8.290 nan 0.000 0.530 189 Y N -1.578 118.838 120.300 0.193 0.000 2.568 189 Y HA 0.681 5.248 4.550 0.028 0.000 0.327 189 Y C 0.236 176.338 175.900 0.336 0.000 1.163 189 Y CA -2.141 56.142 58.100 0.306 0.000 1.219 189 Y CB 0.542 39.174 38.460 0.286 0.000 1.308 189 Y HN 0.075 nan 8.280 nan 0.000 0.503 190 W N 1.477 123.163 121.300 0.644 0.000 1.864 190 W HA 0.505 5.182 4.660 0.029 0.000 0.425 190 W C 0.574 177.384 176.519 0.485 0.000 0.791 190 W CA -0.595 57.090 57.345 0.565 0.000 1.650 190 W CB -0.081 29.708 29.460 0.548 0.000 1.791 190 W HN 0.573 nan 8.180 nan 0.000 0.266 191 G N 1.704 110.827 108.800 0.540 0.000 2.507 191 G HA2 0.597 4.573 3.960 0.028 0.000 0.271 191 G HA3 0.597 4.573 3.960 0.028 0.000 0.271 191 G C -1.172 174.033 174.900 0.508 0.000 1.189 191 G CA -0.282 45.084 45.100 0.443 0.000 0.859 191 G HN 0.341 nan 8.290 nan 0.000 0.542 192 F N -1.977 118.061 119.950 0.146 0.000 2.773 192 F HA 0.706 5.249 4.527 0.026 0.000 0.314 192 F C -0.762 175.033 175.800 -0.008 0.000 1.160 192 F CA -1.637 56.420 58.000 0.094 0.000 0.920 192 F CB 1.221 40.311 39.000 0.149 0.000 1.323 192 F HN 0.328 nan 8.300 nan 0.000 0.457 193 S N 1.289 116.959 115.700 -0.049 0.000 2.622 193 S HA 0.417 4.904 4.470 0.028 0.000 0.283 193 S C -0.391 174.053 174.600 -0.260 0.000 1.197 193 S CA -0.454 57.595 58.200 -0.252 0.000 1.146 193 S CB 0.559 63.699 63.200 -0.099 0.000 1.007 193 S HN 0.978 nan 8.310 nan 0.000 0.478 194 T N 0.319 114.510 114.554 -0.605 0.000 2.928 194 T HA 0.086 4.453 4.350 0.028 0.000 0.305 194 T C 0.628 175.120 174.700 -0.348 0.000 1.035 194 T CA -0.178 61.639 62.100 -0.473 0.000 1.145 194 T CB 0.438 68.826 68.868 -0.799 0.000 0.963 194 T HN 0.434 nan 8.240 nan 0.000 0.545 195 D N 2.476 122.781 120.400 -0.159 0.000 2.317 195 D HA 0.194 4.850 4.640 0.028 0.000 0.211 195 D C 1.111 177.378 176.300 -0.055 0.000 0.966 195 D CA 0.953 54.900 54.000 -0.088 0.000 0.876 195 D CB 0.172 40.946 40.800 -0.044 0.000 0.927 195 D HN 0.882 nan 8.370 nan 0.000 0.519 196 G N -0.278 108.497 108.800 -0.042 0.000 2.341 196 G HA2 0.399 4.376 3.960 0.028 0.000 0.299 196 G HA3 0.399 4.376 3.960 0.028 0.000 0.299 196 G C -2.017 172.980 174.900 0.163 0.000 1.274 196 G CA -0.737 44.397 45.100 0.056 0.000 0.853 196 G HN 0.134 nan 8.290 nan 0.000 0.493 197 Y N -2.142 118.162 120.300 0.007 0.000 2.655 197 Y HA 0.878 5.443 4.550 0.026 0.000 0.336 197 Y C -0.554 175.259 175.900 -0.144 0.000 1.154 197 Y CA -1.264 56.754 58.100 -0.137 0.000 1.055 197 Y CB 1.670 40.083 38.460 -0.078 0.000 1.295 197 Y HN 0.903 nan 8.280 nan 0.000 0.465 198 S N 1.290 116.920 115.700 -0.117 0.000 2.614 198 S HA 0.625 5.112 4.470 0.028 0.000 0.275 198 S C -1.458 173.175 174.600 0.055 0.000 1.161 198 S CA -0.637 57.508 58.200 -0.091 0.000 0.969 198 S CB 0.496 63.615 63.200 -0.135 0.000 1.059 198 S HN 0.640 nan 8.310 nan 0.000 0.482 199 I N 4.594 125.265 120.570 0.168 0.000 2.325 199 I HA 0.446 4.633 4.170 0.028 0.000 0.291 199 I C 1.439 177.630 176.117 0.124 0.000 1.019 199 I CA 0.117 61.571 61.300 0.258 0.000 1.302 199 I CB 0.591 38.776 38.000 0.307 0.000 1.401 199 I HN 0.957 nan 8.210 nan 0.000 0.485 200 G N 6.079 114.954 108.800 0.125 0.000 2.651 200 G HA2 -0.322 3.654 3.960 0.028 0.000 0.315 200 G HA3 -0.322 3.654 3.960 0.028 0.000 0.315 200 G C 0.434 175.340 174.900 0.010 0.000 1.258 200 G CA 0.572 45.703 45.100 0.051 0.000 1.002 200 G HN 0.678 nan 8.290 nan 0.000 0.551 201 D N 2.218 122.615 120.400 -0.004 0.000 2.340 201 D HA 0.318 4.974 4.640 0.028 0.000 0.217 201 D C 1.594 177.882 176.300 -0.021 0.000 1.081 201 D CA 0.856 54.846 54.000 -0.018 0.000 0.842 201 D CB -0.371 40.418 40.800 -0.019 0.000 0.934 201 D HN 0.683 nan 8.370 nan 0.000 0.511 202 G N 0.435 109.228 108.800 -0.012 0.000 2.661 202 G HA2 0.126 4.103 3.960 0.028 0.000 0.272 202 G HA3 0.126 4.103 3.960 0.028 0.000 0.272 202 G C 0.144 175.019 174.900 -0.042 0.000 1.296 202 G CA -0.264 44.825 45.100 -0.019 0.000 0.998 202 G HN 0.064 nan 8.290 nan 0.000 0.553 203 S N -0.867 114.801 115.700 -0.054 0.000 2.480 203 S HA 0.421 4.908 4.470 0.028 0.000 0.286 203 S C 0.574 175.103 174.600 -0.118 0.000 1.180 203 S CA -0.441 57.715 58.200 -0.073 0.000 1.075 203 S CB 1.479 64.642 63.200 -0.061 0.000 0.996 203 S HN 0.860 nan 8.310 nan 0.000 0.487 204 S N 2.436 118.057 115.700 -0.132 0.000 2.559 204 S HA 0.068 4.555 4.470 0.028 0.000 0.282 204 S C 0.305 174.758 174.600 -0.245 0.000 1.336 204 S CA -0.288 57.796 58.200 -0.193 0.000 1.037 204 S CB 0.427 63.537 63.200 -0.151 0.000 0.853 204 S HN 0.655 nan 8.310 nan 0.000 0.523 205 S N 3.115 118.570 115.700 -0.408 0.000 2.410 205 S HA 0.302 4.789 4.470 0.028 0.000 0.304 205 S C 1.193 175.667 174.600 -0.210 0.000 1.095 205 S CA -0.694 57.264 58.200 -0.403 0.000 1.089 205 S CB 0.369 63.059 63.200 -0.849 0.000 0.968 205 S HN 0.760 nan 8.310 nan 0.000 0.480 206 S N 3.552 119.181 115.700 -0.120 0.000 2.383 206 S HA -0.087 4.400 4.470 0.028 0.000 0.229 206 S C 1.120 175.707 174.600 -0.022 0.000 1.030 206 S CA 0.721 58.884 58.200 -0.061 0.000 1.002 206 S CB -0.260 62.914 63.200 -0.043 0.000 0.829 206 S HN 0.770 nan 8.310 nan 0.000 0.467 207 S N 1.532 117.229 115.700 -0.004 0.000 2.670 207 S HA 0.336 4.823 4.470 0.028 0.000 0.308 207 S C 0.610 175.301 174.600 0.151 0.000 1.232 207 S CA -0.314 57.927 58.200 0.068 0.000 1.126 207 S CB -0.173 63.082 63.200 0.092 0.000 0.897 207 S HN 0.431 nan 8.310 nan 0.000 0.508 208 G N 3.310 112.179 108.800 0.116 0.000 2.532 208 G HA2 0.738 4.714 3.960 0.028 0.000 0.291 208 G HA3 0.738 4.714 3.960 0.028 0.000 0.291 208 G C -0.692 174.349 174.900 0.234 0.000 1.349 208 G CA -0.713 44.448 45.100 0.101 0.000 1.038 208 G HN 0.907 nan 8.290 nan 0.000 0.518 209 F N -2.346 117.586 119.950 -0.030 0.000 2.770 209 F HA 0.606 5.148 4.527 0.026 0.000 0.313 209 F C -0.371 175.354 175.800 -0.125 0.000 1.154 209 F CA -1.270 56.695 58.000 -0.058 0.000 0.923 209 F CB 1.121 40.089 39.000 -0.054 0.000 1.301 209 F HN 0.625 nan 8.300 nan 0.000 0.449 210 S N 1.435 117.149 115.700 0.023 0.000 2.457 210 S HA 0.911 5.397 4.470 0.028 0.000 0.289 210 S C -0.562 174.014 174.600 -0.041 0.000 1.163 210 S CA 0.127 58.273 58.200 -0.089 0.000 1.078 210 S CB 0.979 64.178 63.200 -0.002 0.000 0.987 210 S HN 1.584 nan 8.310 nan 0.000 0.482 211 A N 3.462 126.130 122.820 -0.254 0.000 2.515 211 A HA 0.828 5.165 4.320 0.028 0.000 0.296 211 A C -0.326 177.227 177.584 -0.052 0.000 1.094 211 A CA -1.176 50.754 52.037 -0.178 0.000 0.718 211 A CB 1.161 19.950 19.000 -0.352 0.000 1.307 211 A HN 1.318 nan 8.150 nan 0.000 0.408 212 I N -1.220 119.425 120.570 0.126 0.000 2.562 212 I HA 0.845 5.032 4.170 0.028 0.000 0.301 212 I C 0.055 176.418 176.117 0.410 0.000 1.003 212 I CA -1.007 60.483 61.300 0.317 0.000 1.127 212 I CB 2.227 40.359 38.000 0.219 0.000 1.304 212 I HN 0.662 nan 8.210 nan 0.000 0.446 213 A N 3.601 126.763 122.820 0.571 0.000 2.316 213 A HA 0.379 4.716 4.320 0.028 0.000 0.311 213 A C -0.772 177.092 177.584 0.467 0.000 1.339 213 A CA -0.206 52.162 52.037 0.551 0.000 0.960 213 A CB -0.142 19.193 19.000 0.558 0.000 1.152 213 A HN 0.727 nan 8.150 nan 0.000 0.547 214 D N 2.812 123.419 120.400 0.345 0.000 2.454 214 D HA 0.239 4.895 4.640 0.028 0.000 0.247 214 D C 1.484 177.926 176.300 0.236 0.000 1.129 214 D CA 0.305 54.469 54.000 0.272 0.000 0.877 214 D CB 1.090 42.007 40.800 0.194 0.000 1.082 214 D HN 0.469 nan 8.370 nan 0.000 0.537 215 T N -0.044 114.641 114.554 0.219 0.000 2.881 215 T HA -0.063 4.304 4.350 0.028 0.000 0.270 215 T C 1.861 176.666 174.700 0.175 0.000 1.068 215 T CA 0.921 63.124 62.100 0.172 0.000 1.131 215 T CB -0.199 68.777 68.868 0.180 0.000 0.871 215 T HN 0.321 nan 8.240 nan 0.000 0.479 216 G N 0.650 109.565 108.800 0.192 0.000 2.776 216 G HA2 0.180 4.157 3.960 0.028 0.000 0.209 216 G HA3 0.180 4.157 3.960 0.028 0.000 0.209 216 G C 0.373 175.382 174.900 0.182 0.000 1.145 216 G CA 0.217 45.431 45.100 0.191 0.000 0.791 216 G HN 0.532 nan 8.290 nan 0.000 0.530 217 T N -0.116 114.542 114.554 0.173 0.000 2.807 217 T HA 0.372 4.738 4.350 0.028 0.000 0.279 217 T C 1.282 176.067 174.700 0.142 0.000 0.993 217 T CA -0.400 61.789 62.100 0.149 0.000 0.970 217 T CB 1.918 70.865 68.868 0.132 0.000 0.950 217 T HN -0.039 nan 8.240 nan 0.000 0.441 218 T N 3.189 117.814 114.554 0.117 0.000 2.777 218 T HA 0.107 4.474 4.350 0.028 0.000 0.266 218 T C 0.901 175.612 174.700 0.018 0.000 1.040 218 T CA 1.087 63.242 62.100 0.092 0.000 1.141 218 T CB -0.088 68.803 68.868 0.039 0.000 0.868 218 T HN 0.307 nan 8.240 nan 0.000 0.444 219 L N -0.317 120.895 121.223 -0.019 0.000 2.421 219 L HA 0.545 4.902 4.340 0.028 0.000 0.267 219 L C -0.356 176.519 176.870 0.007 0.000 1.036 219 L CA -1.081 53.727 54.840 -0.054 0.000 0.829 219 L CB 1.039 43.037 42.059 -0.102 0.000 1.437 219 L HN 0.007 nan 8.230 nan 0.000 0.488 220 I N 2.030 122.578 120.570 -0.037 0.000 2.306 220 I HA 0.241 4.428 4.170 0.028 0.000 0.288 220 I C -0.829 175.216 176.117 -0.119 0.000 1.036 220 I CA -0.115 61.148 61.300 -0.062 0.000 1.221 220 I CB 0.634 38.562 38.000 -0.120 0.000 1.385 220 I HN 0.222 nan 8.210 nan 0.000 0.472 221 L N 7.937 129.113 121.223 -0.078 0.000 2.264 221 L HA 0.523 4.880 4.340 0.028 0.000 0.287 221 L C -0.277 176.512 176.870 -0.135 0.000 1.039 221 L CA -0.209 54.581 54.840 -0.084 0.000 0.829 221 L CB 0.482 42.527 42.059 -0.024 0.000 1.211 221 L HN 0.474 nan 8.230 nan 0.000 0.427 222 L N 1.090 122.185 121.223 -0.213 0.000 2.260 222 L HA 0.557 4.914 4.340 0.028 0.000 0.265 222 L C -0.345 176.386 176.870 -0.232 0.000 1.015 222 L CA -1.241 53.420 54.840 -0.298 0.000 0.826 222 L CB 1.342 43.099 42.059 -0.504 0.000 1.373 222 L HN 0.368 nan 8.230 nan 0.000 0.450 223 D N 0.434 120.676 120.400 -0.263 0.000 2.414 223 D HA 0.003 4.659 4.640 0.028 0.000 0.242 223 D C 0.363 176.573 176.300 -0.149 0.000 1.129 223 D CA -0.038 53.863 54.000 -0.165 0.000 0.885 223 D CB 1.067 41.777 40.800 -0.149 0.000 1.198 223 D HN 0.417 nan 8.370 nan 0.000 0.437 224 D N 1.825 122.185 120.400 -0.068 0.000 2.158 224 D HA -0.187 4.470 4.640 0.028 0.000 0.197 224 D C 1.540 177.818 176.300 -0.036 0.000 0.995 224 D CA 1.331 55.317 54.000 -0.023 0.000 0.846 224 D CB 0.040 40.856 40.800 0.028 0.000 0.941 224 D HN 0.507 nan 8.370 nan 0.000 0.456 225 E N 0.094 120.266 120.200 -0.046 0.000 2.153 225 E HA -0.124 4.242 4.350 0.028 0.000 0.194 225 E C 2.007 178.570 176.600 -0.062 0.000 0.988 225 E CA 0.593 56.977 56.400 -0.028 0.000 0.811 225 E CB -0.024 29.669 29.700 -0.012 0.000 0.746 225 E HN 0.313 nan 8.360 nan 0.000 0.466 226 I N 0.229 120.695 120.570 -0.173 0.000 2.339 226 I HA -0.131 4.056 4.170 0.028 0.000 0.245 226 I C 2.235 178.194 176.117 -0.264 0.000 1.096 226 I CA 0.659 61.779 61.300 -0.299 0.000 1.408 226 I CB -1.169 36.455 38.000 -0.628 0.000 1.092 226 I HN 0.005 nan 8.210 nan 0.000 0.423 227 V N 1.180 120.933 119.914 -0.268 0.000 2.252 227 V HA -0.299 3.838 4.120 0.028 0.000 0.249 227 V C 2.679 178.690 176.094 -0.139 0.000 1.056 227 V CA 2.308 64.462 62.300 -0.245 0.000 1.022 227 V CB -1.206 30.500 31.823 -0.195 0.000 0.641 227 V HN 0.358 nan 8.190 nan 0.000 0.445 228 S N 0.237 115.905 115.700 -0.053 0.000 2.387 228 S HA -0.211 4.275 4.470 0.028 0.000 0.230 228 S C 2.139 176.760 174.600 0.035 0.000 1.035 228 S CA 1.539 59.765 58.200 0.044 0.000 1.014 228 S CB -0.541 62.709 63.200 0.083 0.000 0.836 228 S HN 0.699 nan 8.310 nan 0.000 0.466 229 A N 0.064 122.893 122.820 0.015 0.000 1.968 229 A HA -0.001 4.335 4.320 0.028 0.000 0.217 229 A C 1.889 179.490 177.584 0.029 0.000 1.169 229 A CA 1.051 53.115 52.037 0.045 0.000 0.638 229 A CB -0.663 18.397 19.000 0.100 0.000 0.812 229 A HN 0.553 nan 8.150 nan 0.000 0.446 230 Y N -0.683 119.514 120.300 -0.171 0.000 2.092 230 Y HA -0.199 4.365 4.550 0.023 0.000 0.282 230 Y C 2.059 177.782 175.900 -0.295 0.000 1.126 230 Y CA 1.747 59.673 58.100 -0.291 0.000 1.111 230 Y CB -0.796 37.321 38.460 -0.573 0.000 0.987 230 Y HN 0.330 nan 8.280 nan 0.000 0.489 231 Y N 0.820 120.915 120.300 -0.340 0.000 2.465 231 Y HA -0.157 4.409 4.550 0.027 0.000 0.289 231 Y C 2.324 178.095 175.900 -0.214 0.000 1.150 231 Y CA 1.551 59.438 58.100 -0.356 0.000 1.293 231 Y CB -0.628 37.701 38.460 -0.219 0.000 0.977 231 Y HN 0.268 nan 8.280 nan 0.000 0.556 232 E N -0.079 120.103 120.200 -0.029 0.000 2.333 232 E HA -0.162 4.204 4.350 0.028 0.000 0.198 232 E C 1.488 178.042 176.600 -0.077 0.000 1.007 232 E CA 0.929 57.321 56.400 -0.013 0.000 0.845 232 E CB 0.020 29.724 29.700 0.006 0.000 0.766 232 E HN 0.368 nan 8.360 nan 0.000 0.507 233 Q N -0.673 119.013 119.800 -0.190 0.000 2.319 233 Q HA 0.135 4.491 4.340 0.028 0.000 0.202 233 Q C -0.435 175.411 176.000 -0.256 0.000 0.896 233 Q CA 0.085 55.763 55.803 -0.208 0.000 0.942 233 Q CB 1.302 29.900 28.738 -0.233 0.000 1.083 233 Q HN 0.057 nan 8.270 nan 0.000 0.510 234 V N 1.960 121.714 119.914 -0.266 0.000 2.311 234 V HA 0.191 4.328 4.120 0.028 0.000 0.275 234 V C 0.191 176.237 176.094 -0.079 0.000 1.022 234 V CA -0.467 61.688 62.300 -0.241 0.000 0.830 234 V CB 1.390 33.017 31.823 -0.327 0.000 1.012 234 V HN 0.048 nan 8.190 nan 0.000 0.452 235 S N 3.810 119.473 115.700 -0.062 0.000 2.525 235 S HA 0.390 4.876 4.470 0.028 0.000 0.285 235 S C 1.352 175.982 174.600 0.050 0.000 1.283 235 S CA 0.686 58.885 58.200 -0.002 0.000 1.072 235 S CB 0.608 63.805 63.200 -0.005 0.000 0.867 235 S HN 1.494 nan 8.310 nan 0.000 0.492 236 G N 1.852 110.692 108.800 0.066 0.000 2.179 236 G HA2 -0.178 3.798 3.960 0.028 0.000 0.260 236 G HA3 -0.178 3.798 3.960 0.028 0.000 0.260 236 G C 0.228 175.208 174.900 0.133 0.000 0.977 236 G CA -0.113 45.042 45.100 0.091 0.000 0.641 236 G HN 1.199 nan 8.290 nan 0.000 0.533 237 A N -0.668 122.250 122.820 0.164 0.000 2.445 237 A HA 0.676 5.012 4.320 0.028 0.000 0.242 237 A C 0.304 177.960 177.584 0.121 0.000 1.075 237 A CA 1.293 53.463 52.037 0.222 0.000 0.777 237 A CB 0.829 20.008 19.000 0.299 0.000 1.013 237 A HN 1.119 nan 8.150 nan 0.000 0.493 238 Q N 0.081 119.907 119.800 0.042 0.000 2.340 238 Q HA 0.299 4.655 4.340 0.028 0.000 0.276 238 Q C -0.800 175.006 176.000 -0.323 0.000 1.048 238 Q CA -0.290 55.459 55.803 -0.091 0.000 0.832 238 Q CB 1.585 30.294 28.738 -0.048 0.000 1.373 238 Q HN 0.754 nan 8.270 nan 0.000 0.409 239 E N 1.458 121.340 120.200 -0.531 0.000 2.614 239 E HA 0.060 4.426 4.350 0.028 0.000 0.321 239 E C -0.676 175.758 176.600 -0.278 0.000 1.354 239 E CA -0.027 55.943 56.400 -0.717 0.000 1.469 239 E CB -0.122 29.191 29.700 -0.644 0.000 1.197 239 E HN 0.489 nan 8.360 nan 0.000 0.497 240 S N 3.370 118.964 115.700 -0.177 0.000 2.898 240 S HA -0.100 4.386 4.470 0.028 0.000 0.324 240 S C -0.011 174.583 174.600 -0.011 0.000 1.171 240 S CA -0.491 57.674 58.200 -0.059 0.000 1.288 240 S CB -0.292 62.884 63.200 -0.040 0.000 1.490 240 S HN 0.402 nan 8.310 nan 0.000 0.570 241 Y N 3.579 123.828 120.300 -0.085 0.000 2.321 241 Y HA 0.090 4.656 4.550 0.028 0.000 0.353 241 Y C 1.215 177.091 175.900 -0.041 0.000 1.276 241 Y CA 1.142 59.209 58.100 -0.054 0.000 1.545 241 Y CB 0.232 38.662 38.460 -0.050 0.000 1.377 241 Y HN 0.847 nan 8.280 nan 0.000 0.650 242 E N 0.305 120.088 120.200 -0.696 0.000 2.586 242 E HA -0.293 4.074 4.350 0.028 0.000 0.259 242 E C -0.250 176.203 176.600 -0.244 0.000 1.107 242 E CA 0.549 56.734 56.400 -0.357 0.000 0.754 242 E CB -1.362 28.299 29.700 -0.064 0.000 1.335 242 E HN 0.741 nan 8.360 nan 0.000 0.411 243 A N -2.151 120.497 122.820 -0.286 0.000 2.679 243 A HA 0.497 4.834 4.320 0.028 0.000 0.168 243 A C 1.229 178.684 177.584 -0.215 0.000 1.561 243 A CA 0.892 52.806 52.037 -0.206 0.000 1.139 243 A CB 0.416 19.346 19.000 -0.117 0.000 1.395 243 A HN 0.992 nan 8.150 nan 0.000 0.483 244 G N -1.128 107.556 108.800 -0.192 0.000 3.349 244 G HA2 0.320 4.297 3.960 0.028 0.000 0.202 244 G HA3 0.320 4.297 3.960 0.028 0.000 0.202 244 G C 1.199 176.178 174.900 0.131 0.000 1.588 244 G CA 0.884 45.955 45.100 -0.049 0.000 1.198 244 G HN 2.029 nan 8.290 nan 0.000 0.588 245 G N -1.185 107.803 108.800 0.313 0.000 2.933 245 G HA2 0.575 4.551 3.960 0.028 0.000 0.203 245 G HA3 0.575 4.551 3.960 0.028 0.000 0.203 245 G C -0.883 174.078 174.900 0.102 0.000 1.170 245 G CA -0.315 44.926 45.100 0.235 0.000 0.880 245 G HN 0.603 nan 8.290 nan 0.000 0.573 246 Y N 0.111 120.313 120.300 -0.163 0.000 2.397 246 Y HA 0.410 4.976 4.550 0.027 0.000 0.335 246 Y C 0.956 176.713 175.900 -0.237 0.000 1.213 246 Y CA 0.050 57.928 58.100 -0.370 0.000 1.391 246 Y CB 1.389 39.146 38.460 -1.172 0.000 1.293 246 Y HN 0.397 nan 8.280 nan 0.000 0.557 247 V N 1.022 120.919 119.914 -0.028 0.000 3.130 247 V HA 0.878 5.014 4.120 0.028 0.000 0.310 247 V C -1.134 174.957 176.094 -0.005 0.000 1.158 247 V CA -1.248 60.974 62.300 -0.130 0.000 1.029 247 V CB 2.141 33.927 31.823 -0.061 0.000 1.057 247 V HN 0.721 nan 8.190 nan 0.000 0.436 248 F N -0.711 119.293 119.950 0.090 0.000 2.817 248 F HA 0.785 5.326 4.527 0.023 0.000 0.317 248 F C -0.130 175.718 175.800 0.079 0.000 1.168 248 F CA -0.678 57.371 58.000 0.082 0.000 0.911 248 F CB 0.902 39.968 39.000 0.110 0.000 1.337 248 F HN 0.743 nan 8.300 nan 0.000 0.464 249 S N 0.053 115.951 115.700 0.329 0.000 2.537 249 S HA 0.071 4.558 4.470 0.028 0.000 0.286 249 S C 0.951 175.712 174.600 0.269 0.000 1.299 249 S CA -0.286 58.039 58.200 0.208 0.000 1.067 249 S CB 0.404 63.700 63.200 0.159 0.000 0.864 249 S HN 0.786 nan 8.310 nan 0.000 0.494 250 c N 3.896 122.580 118.600 0.141 0.000 2.411 250 c HA -0.080 4.507 4.570 0.028 0.000 0.279 250 c C 3.030 177.217 174.090 0.162 0.000 1.288 250 c CA 1.288 57.702 56.329 0.142 0.000 1.764 250 c CB -1.899 40.653 42.510 0.071 0.000 1.974 250 c HN 1.051 nan 8.230 nan 0.000 0.498 251 S N 0.593 116.371 115.700 0.130 0.000 2.447 251 S HA -0.092 4.395 4.470 0.028 0.000 0.233 251 S C 0.881 175.548 174.600 0.112 0.000 1.006 251 S CA 1.260 59.522 58.200 0.102 0.000 0.957 251 S CB -0.971 62.274 63.200 0.075 0.000 0.773 251 S HN 0.752 nan 8.310 nan 0.000 0.507 252 T N 0.613 115.261 114.554 0.157 0.000 2.884 252 T HA 0.381 4.748 4.350 0.028 0.000 0.298 252 T C -0.729 174.030 174.700 0.098 0.000 0.998 252 T CA -0.584 61.583 62.100 0.113 0.000 1.124 252 T CB 1.052 69.986 68.868 0.110 0.000 0.931 252 T HN 0.180 nan 8.240 nan 0.000 0.531 253 D N 3.350 123.769 120.400 0.031 0.000 2.392 253 D HA 0.366 5.023 4.640 0.028 0.000 0.228 253 D C 0.419 176.689 176.300 -0.051 0.000 1.074 253 D CA -0.802 53.210 54.000 0.020 0.000 0.838 253 D CB 0.386 41.202 40.800 0.026 0.000 1.067 253 D HN 0.668 nan 8.370 nan 0.000 0.511 254 L N 2.498 123.671 121.223 -0.084 0.000 2.439 254 L HA 0.673 5.029 4.340 0.028 0.000 0.261 254 L C -1.984 174.864 176.870 -0.037 0.000 1.153 254 L CA -1.816 52.926 54.840 -0.163 0.000 0.808 254 L CB 0.129 42.038 42.059 -0.249 0.000 1.126 254 L HN 0.224 nan 8.230 nan 0.000 0.460 255 P HA 0.143 nan 4.420 nan 0.000 0.276 255 P C -1.126 176.267 177.300 0.155 0.000 1.244 255 P CA -0.439 62.686 63.100 0.042 0.000 0.801 255 P CB 0.632 32.337 31.700 0.008 0.000 1.006 256 D N 0.421 120.878 120.400 0.094 0.000 2.368 256 D HA 0.096 4.752 4.640 0.028 0.000 0.240 256 D C -0.490 175.917 176.300 0.177 0.000 1.169 256 D CA 0.655 54.707 54.000 0.088 0.000 0.906 256 D CB 0.183 40.988 40.800 0.008 0.000 1.187 256 D HN 0.260 nan 8.370 nan 0.000 0.435 257 F N 0.786 120.707 119.950 -0.047 0.000 2.403 257 F HA 0.228 4.769 4.527 0.024 0.000 0.355 257 F C -0.469 175.312 175.800 -0.031 0.000 1.119 257 F CA -0.532 57.416 58.000 -0.088 0.000 1.007 257 F CB 1.148 39.978 39.000 -0.283 0.000 1.194 257 F HN -0.055 nan 8.300 nan 0.000 0.443 258 T N 5.782 120.024 114.554 -0.519 0.000 2.799 258 T HA 0.492 4.858 4.350 0.028 0.000 0.286 258 T C -0.696 173.623 174.700 -0.634 0.000 0.973 258 T CA -0.475 61.357 62.100 -0.447 0.000 1.035 258 T CB 1.494 70.205 68.868 -0.262 0.000 0.932 258 T HN 0.306 nan 8.240 nan 0.000 0.469 259 V N 4.577 124.242 119.914 -0.415 0.000 2.313 259 V HA 0.264 4.400 4.120 0.028 0.000 0.278 259 V C 0.025 175.992 176.094 -0.212 0.000 1.017 259 V CA -0.714 61.409 62.300 -0.296 0.000 0.823 259 V CB 1.381 33.052 31.823 -0.254 0.000 1.010 259 V HN 0.717 nan 8.190 nan 0.000 0.443 260 V N 7.321 127.136 119.914 -0.165 0.000 2.455 260 V HA 0.381 4.518 4.120 0.028 0.000 0.273 260 V C 0.079 176.127 176.094 -0.077 0.000 1.045 260 V CA -0.003 62.218 62.300 -0.132 0.000 0.976 260 V CB 1.119 32.877 31.823 -0.108 0.000 0.993 260 V HN 0.675 nan 8.190 nan 0.000 0.475 261 I N 5.279 125.843 120.570 -0.010 0.000 2.502 261 I HA 0.586 4.772 4.170 0.028 0.000 0.276 261 I C 1.046 177.237 176.117 0.123 0.000 1.057 261 I CA 0.088 61.441 61.300 0.088 0.000 1.163 261 I CB 0.943 39.045 38.000 0.170 0.000 1.288 261 I HN 0.835 nan 8.210 nan 0.000 0.479 262 G N 5.431 114.276 108.800 0.074 0.000 2.601 262 G HA2 -0.360 3.617 3.960 0.028 0.000 0.306 262 G HA3 -0.360 3.617 3.960 0.028 0.000 0.306 262 G C 0.619 175.554 174.900 0.058 0.000 1.172 262 G CA 0.679 45.820 45.100 0.069 0.000 0.966 262 G HN 0.735 nan 8.290 nan 0.000 0.542 263 D N -0.163 120.287 120.400 0.084 0.000 2.369 263 D HA 0.233 4.890 4.640 0.028 0.000 0.211 263 D C 0.598 176.963 176.300 0.109 0.000 1.077 263 D CA 0.078 54.119 54.000 0.069 0.000 0.842 263 D CB 0.052 40.889 40.800 0.062 0.000 0.947 263 D HN 0.470 nan 8.370 nan 0.000 0.509 264 Y N 1.976 122.274 120.300 -0.003 0.000 2.310 264 Y HA 0.396 4.962 4.550 0.027 0.000 0.326 264 Y C -0.307 175.577 175.900 -0.026 0.000 1.151 264 Y CA -0.926 57.169 58.100 -0.008 0.000 1.195 264 Y CB 1.029 39.493 38.460 0.006 0.000 1.210 264 Y HN -0.319 nan 8.280 nan 0.000 0.483 265 K N 5.226 125.156 120.400 -0.783 0.000 2.389 265 K HA 0.614 4.950 4.320 0.028 0.000 0.261 265 K C -0.985 174.958 176.600 -1.095 0.000 1.014 265 K CA -0.704 55.156 56.287 -0.711 0.000 0.920 265 K CB 1.188 33.470 32.500 -0.363 0.000 1.149 265 K HN 0.709 nan 8.250 nan 0.000 0.444 266 A N 3.557 125.895 122.820 -0.803 0.000 2.666 266 A HA 0.226 4.562 4.320 0.028 0.000 0.312 266 A C 0.031 177.530 177.584 -0.141 0.000 1.471 266 A CA -0.522 51.303 52.037 -0.352 0.000 1.134 266 A CB -0.162 18.879 19.000 0.069 0.000 1.129 266 A HN 0.463 nan 8.150 nan 0.000 0.539 267 V N 4.017 123.831 119.914 -0.167 0.000 2.408 267 V HA 0.120 4.257 4.120 0.028 0.000 0.267 267 V C 0.279 176.333 176.094 -0.066 0.000 1.047 267 V CA -0.387 61.845 62.300 -0.114 0.000 0.937 267 V CB 1.102 32.849 31.823 -0.126 0.000 0.999 267 V HN 0.511 nan 8.190 nan 0.000 0.472 268 V N 8.502 128.423 119.914 0.012 0.000 2.405 268 V HA 0.210 4.346 4.120 0.028 0.000 0.264 268 V C -2.046 174.007 176.094 -0.068 0.000 1.048 268 V CA -1.762 60.554 62.300 0.026 0.000 0.966 268 V CB 0.758 32.710 31.823 0.215 0.000 1.015 268 V HN 0.723 nan 8.190 nan 0.000 0.477 269 P HA 0.052 nan 4.420 nan 0.000 0.265 269 P C 1.230 178.462 177.300 -0.114 0.000 1.187 269 P CA 0.391 63.331 63.100 -0.268 0.000 0.766 269 P CB 0.746 32.096 31.700 -0.583 0.000 0.820 270 G N 3.341 112.125 108.800 -0.026 0.000 2.475 270 G HA2 -0.300 3.676 3.960 0.028 0.000 0.220 270 G HA3 -0.300 3.676 3.960 0.028 0.000 0.220 270 G C 1.377 176.330 174.900 0.088 0.000 1.125 270 G CA 0.549 45.680 45.100 0.052 0.000 0.755 270 G HN 0.523 nan 8.290 nan 0.000 0.565 271 K N -0.320 120.115 120.400 0.058 0.000 2.152 271 K HA -0.089 4.247 4.320 0.028 0.000 0.206 271 K C 1.874 178.653 176.600 0.299 0.000 1.048 271 K CA 1.012 57.387 56.287 0.146 0.000 0.933 271 K CB -0.302 32.270 32.500 0.120 0.000 0.721 271 K HN 0.601 nan 8.250 nan 0.000 0.447 272 Y N -0.265 120.046 120.300 0.018 0.000 2.519 272 Y HA 0.039 4.598 4.550 0.015 0.000 0.287 272 Y C 1.722 177.703 175.900 0.135 0.000 1.128 272 Y CA -0.201 57.922 58.100 0.037 0.000 1.282 272 Y CB 0.284 38.766 38.460 0.037 0.000 1.027 272 Y HN -0.005 nan 8.280 nan 0.000 0.551 273 I N -0.003 120.739 120.570 0.288 0.000 3.578 273 I HA -0.125 4.061 4.170 0.028 0.000 0.295 273 I C 0.781 177.136 176.117 0.398 0.000 1.280 273 I CA 0.348 61.798 61.300 0.250 0.000 1.347 273 I CB -0.214 37.861 38.000 0.126 0.000 1.051 273 I HN 0.095 nan 8.210 nan 0.000 0.460 274 N N 1.152 120.092 118.700 0.401 0.000 3.124 274 N HA -0.068 4.689 4.740 0.028 0.000 0.284 274 N C 0.722 176.440 175.510 0.348 0.000 1.209 274 N CA -0.090 53.243 53.050 0.472 0.000 1.149 274 N CB -0.070 38.653 38.487 0.394 0.000 1.434 274 N HN 0.149 nan 8.380 nan 0.000 0.529 275 Y N 2.737 123.165 120.300 0.214 0.000 1.978 275 Y HA -0.042 4.524 4.550 0.027 0.000 0.247 275 Y C 0.627 176.624 175.900 0.161 0.000 1.102 275 Y CA 1.841 60.049 58.100 0.179 0.000 1.069 275 Y CB -0.324 38.251 38.460 0.191 0.000 0.954 275 Y HN 0.410 nan 8.280 nan 0.000 0.488 276 A N -1.813 121.016 122.820 0.014 0.000 2.586 276 A HA 0.531 4.868 4.320 0.028 0.000 0.291 276 A C -2.892 174.688 177.584 -0.006 0.000 1.062 276 A CA -1.273 50.688 52.037 -0.125 0.000 0.666 276 A CB 0.540 19.287 19.000 -0.422 0.000 1.281 276 A HN 0.069 nan 8.150 nan 0.000 0.421 277 P HA 0.200 nan 4.420 nan 0.000 0.268 277 P C 1.257 178.539 177.300 -0.029 0.000 1.204 277 P CA 0.201 63.285 63.100 -0.027 0.000 0.768 277 P CB 0.536 32.217 31.700 -0.032 0.000 0.842 278 V N 0.136 120.030 119.914 -0.032 0.000 2.867 278 V HA -0.041 4.096 4.120 0.028 0.000 0.260 278 V C 0.609 176.660 176.094 -0.071 0.000 1.099 278 V CA 1.312 63.571 62.300 -0.069 0.000 1.122 278 V CB -0.710 31.069 31.823 -0.073 0.000 0.708 278 V HN 0.442 nan 8.190 nan 0.000 0.490 279 S N -1.295 114.374 115.700 -0.052 0.000 2.565 279 S HA 0.430 4.916 4.470 0.028 0.000 0.269 279 S C -0.271 174.306 174.600 -0.039 0.000 1.153 279 S CA -0.014 58.158 58.200 -0.047 0.000 0.835 279 S CB 1.735 64.910 63.200 -0.043 0.000 1.122 279 S HN 0.600 nan 8.310 nan 0.000 0.462 280 T N 0.873 115.405 114.554 -0.036 0.000 2.822 280 T HA 0.379 4.746 4.350 0.028 0.000 0.288 280 T C 1.409 176.094 174.700 -0.025 0.000 0.991 280 T CA 1.679 63.760 62.100 -0.032 0.000 1.176 280 T CB -0.706 68.144 68.868 -0.030 0.000 0.951 280 T HN 1.731 nan 8.240 nan 0.000 0.526 281 G N 3.547 112.334 108.800 -0.022 0.000 2.166 281 G HA2 -0.299 3.678 3.960 0.028 0.000 0.260 281 G HA3 -0.299 3.678 3.960 0.028 0.000 0.260 281 G C 0.394 175.286 174.900 -0.013 0.000 0.986 281 G CA 0.664 45.755 45.100 -0.015 0.000 0.683 281 G HN 1.365 nan 8.290 nan 0.000 0.527 282 S N -0.195 115.495 115.700 -0.018 0.000 2.576 282 S HA 0.455 4.942 4.470 0.028 0.000 0.272 282 S C 1.969 176.564 174.600 -0.008 0.000 1.352 282 S CA 0.919 59.109 58.200 -0.016 0.000 1.021 282 S CB 0.790 63.975 63.200 -0.025 0.000 0.887 282 S HN 1.354 nan 8.310 nan 0.000 0.542 283 S N 1.866 117.563 115.700 -0.005 0.000 2.439 283 S HA 0.082 4.569 4.470 0.028 0.000 0.224 283 S C 1.026 175.631 174.600 0.007 0.000 1.029 283 S CA 0.551 58.754 58.200 0.006 0.000 0.946 283 S CB -0.861 62.345 63.200 0.009 0.000 0.797 283 S HN 0.988 nan 8.310 nan 0.000 0.504 284 T N -0.720 113.828 114.554 -0.011 0.000 2.927 284 T HA 0.644 5.011 4.350 0.028 0.000 0.281 284 T C -0.442 174.214 174.700 -0.073 0.000 0.998 284 T CA -0.827 61.252 62.100 -0.035 0.000 1.019 284 T CB 1.244 70.088 68.868 -0.039 0.000 1.061 284 T HN 0.267 nan 8.240 nan 0.000 0.518 285 c N 2.018 120.506 118.600 -0.187 0.000 2.498 285 c HA 0.569 5.156 4.570 0.028 0.000 0.316 285 c C -0.848 172.997 174.090 -0.409 0.000 1.209 285 c CA -0.919 55.268 56.329 -0.237 0.000 1.518 285 c CB 0.641 43.035 42.510 -0.194 0.000 2.147 285 c HN 0.936 nan 8.230 nan 0.000 0.483 286 Y N 2.017 122.172 120.300 -0.243 0.000 2.319 286 Y HA 0.489 5.056 4.550 0.027 0.000 0.328 286 Y C 0.742 176.657 175.900 0.025 0.000 1.133 286 Y CA 0.392 58.426 58.100 -0.110 0.000 1.265 286 Y CB 0.696 39.203 38.460 0.079 0.000 1.218 286 Y HN 0.821 nan 8.280 nan 0.000 0.508 287 G N 2.605 111.209 108.800 -0.328 0.000 2.467 287 G HA2 0.360 4.337 3.960 0.028 0.000 0.257 287 G HA3 0.360 4.337 3.960 0.028 0.000 0.257 287 G C 0.851 175.718 174.900 -0.056 0.000 1.227 287 G CA -0.213 44.986 45.100 0.165 0.000 0.835 287 G HN 1.017 nan 8.290 nan 0.000 0.556 288 G N 0.446 109.328 108.800 0.137 0.000 2.572 288 G HA2 0.063 4.039 3.960 0.028 0.000 0.216 288 G HA3 0.063 4.039 3.960 0.028 0.000 0.216 288 G C 0.622 175.464 174.900 -0.098 0.000 1.133 288 G CA 0.106 45.213 45.100 0.012 0.000 0.791 288 G HN 0.535 nan 8.290 nan 0.000 0.538 289 I N 0.873 121.378 120.570 -0.109 0.000 2.362 289 I HA 0.361 4.548 4.170 0.028 0.000 0.289 289 I C -0.427 175.659 176.117 -0.051 0.000 0.994 289 I CA -0.617 60.545 61.300 -0.229 0.000 1.158 289 I CB 1.747 39.391 38.000 -0.594 0.000 1.315 289 I HN -0.015 nan 8.210 nan 0.000 0.451 290 Q N 3.032 122.788 119.800 -0.074 0.000 3.017 290 Q HA 0.471 4.827 4.340 0.028 0.000 0.299 290 Q C -0.581 175.415 176.000 -0.007 0.000 1.046 290 Q CA -0.762 55.055 55.803 0.025 0.000 0.821 290 Q CB 1.827 30.596 28.738 0.050 0.000 1.481 290 Q HN 0.580 nan 8.270 nan 0.000 0.494 291 S N -0.206 115.533 115.700 0.065 0.000 2.554 291 S HA 0.189 4.675 4.470 0.028 0.000 0.278 291 S C 0.450 175.064 174.600 0.023 0.000 1.242 291 S CA -0.260 57.963 58.200 0.038 0.000 1.051 291 S CB 0.112 63.374 63.200 0.102 0.000 0.986 291 S HN 0.671 nan 8.310 nan 0.000 0.502 292 N N 2.292 120.987 118.700 -0.008 0.000 2.322 292 N HA 0.051 4.808 4.740 0.028 0.000 0.194 292 N C -0.343 175.180 175.510 0.023 0.000 1.126 292 N CA -0.486 52.565 53.050 0.002 0.000 0.845 292 N CB 0.157 38.631 38.487 -0.023 0.000 0.976 292 N HN 0.318 nan 8.380 nan 0.000 0.475 293 S N 0.347 116.067 115.700 0.033 0.000 2.596 293 S HA 0.292 4.779 4.470 0.028 0.000 0.298 293 S C 1.338 175.969 174.600 0.051 0.000 1.255 293 S CA 0.506 58.731 58.200 0.041 0.000 1.083 293 S CB 0.624 63.855 63.200 0.051 0.000 0.837 293 S HN 0.712 nan 8.310 nan 0.000 0.499 294 G N 2.133 110.961 108.800 0.046 0.000 2.255 294 G HA2 -0.184 3.792 3.960 0.028 0.000 0.196 294 G HA3 -0.184 3.792 3.960 0.028 0.000 0.196 294 G C 0.407 175.338 174.900 0.052 0.000 0.998 294 G CA 0.075 45.206 45.100 0.051 0.000 0.656 294 G HN 0.603 nan 8.290 nan 0.000 0.490 295 L N -0.112 121.140 121.223 0.048 0.000 2.685 295 L HA 0.528 4.885 4.340 0.028 0.000 0.235 295 L C 2.209 179.108 176.870 0.047 0.000 1.070 295 L CA 0.505 55.375 54.840 0.050 0.000 0.888 295 L CB 0.069 42.155 42.059 0.045 0.000 1.203 295 L HN 0.937 nan 8.230 nan 0.000 0.499 296 G N 1.706 110.528 108.800 0.038 0.000 2.180 296 G HA2 -0.300 3.676 3.960 0.028 0.000 0.263 296 G HA3 -0.300 3.676 3.960 0.028 0.000 0.263 296 G C -0.290 174.632 174.900 0.037 0.000 0.989 296 G CA 0.813 45.934 45.100 0.035 0.000 0.692 296 G HN 0.187 nan 8.290 nan 0.000 0.526 297 L N 0.630 121.872 121.223 0.033 0.000 2.408 297 L HA 0.796 5.153 4.340 0.028 0.000 0.268 297 L C 0.087 176.966 176.870 0.015 0.000 0.986 297 L CA -0.925 53.936 54.840 0.035 0.000 0.820 297 L CB 2.034 44.119 42.059 0.044 0.000 1.303 297 L HN 0.054 nan 8.230 nan 0.000 0.411 298 S N 5.520 121.232 115.700 0.020 0.000 2.528 298 S HA 0.645 5.131 4.470 0.028 0.000 0.277 298 S C -0.184 174.428 174.600 0.021 0.000 1.297 298 S CA -0.153 58.049 58.200 0.003 0.000 1.052 298 S CB 0.071 63.295 63.200 0.040 0.000 0.917 298 S HN 0.457 nan 8.310 nan 0.000 0.492 299 I N 3.467 124.042 120.570 0.008 0.000 2.498 299 I HA 0.339 4.526 4.170 0.028 0.000 0.290 299 I C -0.821 175.328 176.117 0.053 0.000 1.032 299 I CA -0.573 60.753 61.300 0.044 0.000 1.073 299 I CB 1.627 39.653 38.000 0.043 0.000 1.251 299 I HN 0.323 nan 8.210 nan 0.000 0.426 300 L N 5.937 127.226 121.223 0.110 0.000 2.297 300 L HA 0.484 4.841 4.340 0.028 0.000 0.277 300 L C 0.740 177.777 176.870 0.278 0.000 1.040 300 L CA -0.247 54.673 54.840 0.134 0.000 0.867 300 L CB 0.889 42.941 42.059 -0.010 0.000 1.244 300 L HN 0.747 nan 8.230 nan 0.000 0.433 301 G N 0.955 109.891 108.800 0.226 0.000 2.543 301 G HA2 0.116 4.093 3.960 0.028 0.000 0.267 301 G HA3 0.116 4.093 3.960 0.028 0.000 0.267 301 G C 0.471 175.510 174.900 0.231 0.000 1.406 301 G CA -0.276 44.953 45.100 0.214 0.000 1.048 301 G HN 0.534 nan 8.290 nan 0.000 0.548 302 D N -0.860 119.643 120.400 0.172 0.000 2.172 302 D HA -0.166 4.490 4.640 0.028 0.000 0.196 302 D C 2.657 179.064 176.300 0.178 0.000 0.999 302 D CA 1.054 55.136 54.000 0.137 0.000 0.856 302 D CB -0.424 40.485 40.800 0.182 0.000 0.934 302 D HN 0.055 nan 8.370 nan 0.000 0.453 303 V N 0.773 120.808 119.914 0.202 0.000 2.469 303 V HA -0.245 3.892 4.120 0.028 0.000 0.251 303 V C 2.093 178.368 176.094 0.302 0.000 1.064 303 V CA 1.415 63.859 62.300 0.240 0.000 1.066 303 V CB -0.541 31.392 31.823 0.183 0.000 0.667 303 V HN 0.120 nan 8.190 nan 0.000 0.461 304 F N 0.187 120.229 119.950 0.152 0.000 2.219 304 F HA 0.026 4.570 4.527 0.028 0.000 0.294 304 F C 1.897 177.788 175.800 0.152 0.000 1.086 304 F CA 1.342 59.433 58.000 0.153 0.000 1.330 304 F CB -0.200 38.887 39.000 0.145 0.000 1.047 304 F HN 0.027 nan 8.300 nan 0.000 0.495 305 L N 0.298 121.488 121.223 -0.054 0.000 2.362 305 L HA -0.120 4.236 4.340 0.028 0.000 0.219 305 L C 2.004 178.807 176.870 -0.111 0.000 1.134 305 L CA 0.964 55.703 54.840 -0.169 0.000 0.807 305 L CB -0.656 41.401 42.059 -0.004 0.000 0.927 305 L HN 0.052 nan 8.230 nan 0.000 0.447 306 K N -0.104 120.310 120.400 0.025 0.000 2.515 306 K HA -0.068 4.268 4.320 0.028 0.000 0.196 306 K C 1.693 178.420 176.600 0.212 0.000 1.038 306 K CA 1.189 57.554 56.287 0.130 0.000 0.967 306 K CB 0.056 32.673 32.500 0.195 0.000 0.780 306 K HN 0.351 nan 8.250 nan 0.000 0.483 307 S N -1.066 114.673 115.700 0.065 0.000 2.666 307 S HA 0.172 4.659 4.470 0.028 0.000 0.239 307 S C 0.184 174.753 174.600 -0.051 0.000 1.031 307 S CA -0.666 57.548 58.200 0.022 0.000 1.015 307 S CB 0.474 63.640 63.200 -0.057 0.000 0.981 307 S HN -0.068 nan 8.310 nan 0.000 0.547 308 Q N 0.706 120.434 119.800 -0.120 0.000 2.399 308 Q HA 0.417 4.774 4.340 0.028 0.000 0.276 308 Q C -1.824 174.178 176.000 0.003 0.000 1.098 308 Q CA -0.681 55.083 55.803 -0.065 0.000 0.827 308 Q CB 1.581 30.222 28.738 -0.162 0.000 1.386 308 Q HN 0.438 nan 8.270 nan 0.000 0.443 309 Y N 0.977 121.209 120.300 -0.113 0.000 2.385 309 Y HA 0.418 4.984 4.550 0.026 0.000 0.341 309 Y C -1.029 174.693 175.900 -0.296 0.000 0.965 309 Y CA -0.623 57.367 58.100 -0.183 0.000 1.180 309 Y CB 0.665 39.024 38.460 -0.168 0.000 1.139 309 Y HN 0.270 nan 8.280 nan 0.000 0.502 310 V N 7.087 126.602 119.914 -0.665 0.000 2.435 310 V HA 0.440 4.577 4.120 0.028 0.000 0.290 310 V C -0.593 174.930 176.094 -0.952 0.000 1.030 310 V CA -0.987 60.842 62.300 -0.784 0.000 0.881 310 V CB 1.546 33.048 31.823 -0.533 0.000 0.983 310 V HN 0.524 nan 8.190 nan 0.000 0.445 311 V N 4.952 124.213 119.914 -1.087 0.000 2.398 311 V HA 0.473 4.609 4.120 0.028 0.000 0.286 311 V C -0.747 174.740 176.094 -1.012 0.000 1.026 311 V CA -0.394 61.384 62.300 -0.871 0.000 0.868 311 V CB 1.194 32.621 31.823 -0.660 0.000 0.982 311 V HN 0.670 nan 8.190 nan 0.000 0.443 312 F N 3.636 122.908 119.950 -1.129 0.000 2.293 312 F HA 0.436 4.979 4.527 0.026 0.000 0.370 312 F C 0.514 175.815 175.800 -0.830 0.000 1.090 312 F CA -0.727 56.440 58.000 -1.387 0.000 1.133 312 F CB 0.748 38.188 39.000 -2.600 0.000 1.360 312 F HN 0.408 nan 8.300 nan 0.000 0.489 313 N N 1.311 119.922 118.700 -0.149 0.000 2.437 313 N HA 0.059 4.816 4.740 0.028 0.000 0.259 313 N C 0.941 176.646 175.510 0.326 0.000 0.983 313 N CA -0.006 53.094 53.050 0.085 0.000 0.937 313 N CB 1.467 39.981 38.487 0.045 0.000 1.122 313 N HN 0.505 nan 8.380 nan 0.000 0.499 314 S N 1.970 117.919 115.700 0.415 0.000 2.507 314 S HA -0.034 4.452 4.470 0.028 0.000 0.235 314 S C 0.329 175.080 174.600 0.252 0.000 0.988 314 S CA 0.610 59.068 58.200 0.429 0.000 0.944 314 S CB -0.186 63.282 63.200 0.447 0.000 0.762 314 S HN 0.616 nan 8.310 nan 0.000 0.526 315 E N 1.230 121.531 120.200 0.168 0.000 1.996 315 E HA 0.487 4.853 4.350 0.028 0.000 0.280 315 E C 0.845 177.480 176.600 0.058 0.000 1.092 315 E CA 0.035 56.486 56.400 0.085 0.000 0.862 315 E CB 0.574 30.294 29.700 0.033 0.000 1.066 315 E HN 0.497 nan 8.360 nan 0.000 0.396 316 G N 4.463 113.302 108.800 0.065 0.000 3.532 316 G HA2 -0.151 3.826 3.960 0.028 0.000 0.196 316 G HA3 -0.151 3.826 3.960 0.028 0.000 0.196 316 G C -2.087 172.847 174.900 0.057 0.000 2.074 316 G CA -0.694 44.434 45.100 0.048 0.000 1.323 316 G HN 0.506 nan 8.290 nan 0.000 0.439 317 P HA 0.590 nan 4.420 nan 0.000 0.278 317 P C -0.924 176.490 177.300 0.190 0.000 1.258 317 P CA -0.072 63.139 63.100 0.185 0.000 0.811 317 P CB 1.409 33.275 31.700 0.276 0.000 1.063 318 K N -0.223 120.318 120.400 0.234 0.000 2.556 318 K HA 0.634 4.971 4.320 0.028 0.000 0.274 318 K C -1.468 175.185 176.600 0.089 0.000 0.966 318 K CA -1.028 55.359 56.287 0.167 0.000 0.865 318 K CB 1.098 33.664 32.500 0.109 0.000 1.444 318 K HN 0.246 nan 8.250 nan 0.000 0.433 319 L N 0.996 122.157 121.223 -0.103 0.000 2.329 319 L HA 0.635 4.992 4.340 0.028 0.000 0.279 319 L C 0.051 176.422 176.870 -0.832 0.000 1.014 319 L CA -0.844 53.621 54.840 -0.626 0.000 0.814 319 L CB 2.164 43.711 42.059 -0.853 0.000 1.257 319 L HN 0.953 nan 8.230 nan 0.000 0.424 320 G N 1.691 109.755 108.800 -1.228 0.000 2.448 320 G HA2 0.748 4.724 3.960 0.028 0.000 0.324 320 G HA3 0.748 4.724 3.960 0.028 0.000 0.324 320 G C -1.466 172.552 174.900 -1.470 0.000 1.203 320 G CA -0.288 43.946 45.100 -1.443 0.000 0.954 320 G HN 0.315 nan 8.290 nan 0.000 0.480 321 F N 0.505 120.017 119.950 -0.731 0.000 2.547 321 F HA 0.720 5.263 4.527 0.027 0.000 0.316 321 F C 0.310 175.662 175.800 -0.746 0.000 1.121 321 F CA -0.677 56.969 58.000 -0.590 0.000 0.911 321 F CB 2.918 41.714 39.000 -0.340 0.000 1.179 321 F HN 0.723 nan 8.300 nan 0.000 0.443 322 A N 1.605 124.243 122.820 -0.304 0.000 2.520 322 A HA 0.813 5.149 4.320 0.028 0.000 0.298 322 A C -1.099 176.530 177.584 0.075 0.000 1.051 322 A CA -0.829 51.067 52.037 -0.236 0.000 0.690 322 A CB 1.090 19.906 19.000 -0.307 0.000 1.281 322 A HN 1.070 nan 8.150 nan 0.000 0.402 323 A N 1.685 124.614 122.820 0.182 0.000 2.537 323 A HA 0.369 4.705 4.320 0.028 0.000 0.260 323 A C 0.585 178.256 177.584 0.146 0.000 1.082 323 A CA 0.265 52.414 52.037 0.187 0.000 0.765 323 A CB -0.368 18.736 19.000 0.173 0.000 1.019 323 A HN 0.852 nan 8.150 nan 0.000 0.507 324 Q N 1.246 121.116 119.800 0.117 0.000 2.304 324 Q HA 0.232 4.589 4.340 0.028 0.000 0.301 324 Q C 0.864 176.901 176.000 0.062 0.000 1.063 324 Q CA 0.407 56.271 55.803 0.102 0.000 0.947 324 Q CB 0.449 29.239 28.738 0.088 0.000 1.201 324 Q HN 0.924 nan 8.270 nan 0.000 0.389 325 A N 0.000 122.836 122.820 0.026 0.000 2.254 325 A HA 0.000 4.337 4.320 0.028 0.000 0.244 325 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 325 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486