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 3fa4_1_G DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT XXXXXXXGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA G 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.304 177.300 0.007 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 M N 1.032 120.637 119.600 0.008 0.000 2.239 3 M HA 0.337 4.816 4.480 -0.001 0.000 0.348 3 M C -0.572 175.735 176.300 0.011 0.000 1.239 3 M CA 0.244 55.549 55.300 0.008 0.000 1.114 3 M CB 0.554 33.159 32.600 0.008 0.000 1.641 3 M HN -0.082 nan 8.290 nan 0.000 0.453 4 V N 2.077 121.997 119.914 0.011 0.000 2.769 4 V HA 0.506 4.626 4.120 -0.001 0.000 0.312 4 V C -0.050 176.053 176.094 0.016 0.000 1.061 4 V CA -0.715 61.593 62.300 0.014 0.000 0.931 4 V CB 2.181 34.012 31.823 0.013 0.000 1.010 4 V HN 0.857 nan 8.190 nan 0.000 0.433 5 T N 2.000 116.566 114.554 0.021 0.000 2.918 5 T HA 0.590 4.939 4.350 -0.001 0.000 0.286 5 T C 1.094 175.809 174.700 0.025 0.000 1.026 5 T CA 0.229 62.344 62.100 0.024 0.000 1.031 5 T CB 1.742 70.630 68.868 0.034 0.000 1.046 5 T HN 0.897 nan 8.240 nan 0.000 0.479 6 A N 2.815 125.650 122.820 0.024 0.000 2.125 6 A HA 0.197 4.516 4.320 -0.001 0.000 0.219 6 A C 2.468 180.070 177.584 0.030 0.000 1.156 6 A CA 1.884 53.936 52.037 0.025 0.000 0.671 6 A CB -1.110 17.904 19.000 0.023 0.000 0.794 6 A HN 1.122 nan 8.150 nan 0.000 0.459 7 A N -0.707 122.137 122.820 0.039 0.000 1.908 7 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 7 A C 2.291 179.894 177.584 0.032 0.000 1.181 7 A CA 2.322 54.385 52.037 0.043 0.000 0.627 7 A CB -1.222 17.815 19.000 0.062 0.000 0.818 7 A HN 0.428 nan 8.150 nan 0.000 0.445 8 T N 0.405 114.977 114.554 0.030 0.000 2.746 8 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 8 T C 2.291 177.004 174.700 0.021 0.000 1.039 8 T CA 2.034 64.149 62.100 0.025 0.000 1.142 8 T CB -0.371 68.511 68.868 0.024 0.000 0.866 8 T HN 0.801 nan 8.240 nan 0.000 0.444 9 S N 0.965 116.677 115.700 0.020 0.000 2.446 9 S HA 0.100 4.569 4.470 -0.001 0.000 0.225 9 S C 1.970 176.579 174.600 0.014 0.000 1.016 9 S CA 0.125 58.336 58.200 0.018 0.000 0.943 9 S CB -0.452 62.759 63.200 0.018 0.000 0.786 9 S HN 0.280 nan 8.310 nan 0.000 0.508 10 L N 2.300 123.531 121.223 0.013 0.000 2.044 10 L HA 0.206 4.546 4.340 -0.001 0.000 0.205 10 L C 2.666 179.535 176.870 -0.001 0.000 1.075 10 L CA 1.775 56.617 54.840 0.003 0.000 0.747 10 L CB -0.834 41.226 42.059 0.002 0.000 0.903 10 L HN 0.337 nan 8.230 nan 0.000 0.435 11 R N -0.576 119.926 120.500 0.004 0.000 2.096 11 R HA -0.188 4.151 4.340 -0.001 0.000 0.240 11 R C 2.433 178.738 176.300 0.008 0.000 1.139 11 R CA 1.888 57.990 56.100 0.004 0.000 0.952 11 R CB -0.233 30.074 30.300 0.012 0.000 0.854 11 R HN 0.344 nan 8.270 nan 0.000 0.436 12 R N -0.189 120.319 120.500 0.013 0.000 2.092 12 R HA -0.053 4.286 4.340 -0.001 0.000 0.231 12 R C 2.401 178.711 176.300 0.016 0.000 1.119 12 R CA 1.157 57.266 56.100 0.016 0.000 0.970 12 R CB -0.368 29.942 30.300 0.017 0.000 0.864 12 R HN 0.314 nan 8.270 nan 0.000 0.440 13 A N 1.406 124.234 122.820 0.013 0.000 1.917 13 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 13 A C 2.126 179.717 177.584 0.011 0.000 1.182 13 A CA 1.321 53.367 52.037 0.014 0.000 0.633 13 A CB -0.581 18.424 19.000 0.008 0.000 0.819 13 A HN 0.215 nan 8.150 nan 0.000 0.448 14 L N -0.700 120.523 121.223 -0.000 0.000 2.376 14 L HA -0.125 4.214 4.340 -0.001 0.000 0.219 14 L C 2.247 179.122 176.870 0.008 0.000 1.133 14 L CA 1.016 55.851 54.840 -0.009 0.000 0.816 14 L CB -0.394 41.645 42.059 -0.034 0.000 0.933 14 L HN 0.531 nan 8.230 nan 0.000 0.449 15 E N -0.691 119.519 120.200 0.018 0.000 2.299 15 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 15 E C 0.607 177.225 176.600 0.030 0.000 0.998 15 E CA -0.045 56.372 56.400 0.028 0.000 0.851 15 E CB -0.041 29.675 29.700 0.028 0.000 0.795 15 E HN 0.231 nan 8.360 nan 0.000 0.492 16 N N 2.251 120.969 118.700 0.029 0.000 2.402 16 N HA 0.019 4.758 4.740 -0.001 0.000 0.252 16 N C -1.768 173.768 175.510 0.042 0.000 1.118 16 N CA -2.059 51.011 53.050 0.034 0.000 0.945 16 N CB 1.012 39.519 38.487 0.033 0.000 1.147 16 N HN -0.137 nan 8.380 nan 0.000 0.495 17 P HA -0.059 nan 4.420 nan 0.000 0.226 17 P C -0.156 177.181 177.300 0.061 0.000 1.146 17 P CA 0.956 64.086 63.100 0.049 0.000 0.773 17 P CB 0.510 32.233 31.700 0.038 0.000 0.772 18 D N -1.047 119.387 120.400 0.057 0.000 2.349 18 D HA 0.055 4.694 4.640 -0.001 0.000 0.214 18 D C 0.206 176.559 176.300 0.089 0.000 1.063 18 D CA 0.415 54.451 54.000 0.060 0.000 0.847 18 D CB 0.173 40.997 40.800 0.041 0.000 0.933 18 D HN 0.086 nan 8.370 nan 0.000 0.513 19 S N 0.835 116.593 115.700 0.097 0.000 2.452 19 S HA 0.332 4.802 4.470 -0.001 0.000 0.284 19 S C -0.496 174.212 174.600 0.181 0.000 1.171 19 S CA -0.554 57.716 58.200 0.116 0.000 1.064 19 S CB 0.736 63.976 63.200 0.068 0.000 0.967 19 S HN 0.077 nan 8.310 nan 0.000 0.484 20 F N 3.976 123.942 119.950 0.026 0.000 2.477 20 F HA 0.594 5.121 4.527 -0.001 0.000 0.335 20 F C -1.063 174.758 175.800 0.035 0.000 1.130 20 F CA -1.300 56.717 58.000 0.030 0.000 0.948 20 F CB 0.535 39.560 39.000 0.042 0.000 1.154 20 F HN 0.345 nan 8.300 nan 0.000 0.439 21 I N 6.580 126.849 120.570 -0.500 0.000 2.342 21 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 21 I C -0.680 175.132 176.117 -0.509 0.000 1.010 21 I CA -0.436 60.648 61.300 -0.359 0.000 1.308 21 I CB 1.383 39.226 38.000 -0.261 0.000 1.400 21 I HN 0.280 nan 8.210 nan 0.000 0.488 22 V N 6.427 126.239 119.914 -0.170 0.000 2.326 22 V HA 0.706 4.826 4.120 -0.001 0.000 0.281 22 V C 0.091 176.213 176.094 0.047 0.000 1.015 22 V CA -0.589 61.702 62.300 -0.015 0.000 0.823 22 V CB 1.140 33.131 31.823 0.281 0.000 1.009 22 V HN 0.810 nan 8.190 nan 0.000 0.436 23 A N 8.094 130.882 122.820 -0.053 0.000 2.360 23 A HA 0.817 5.136 4.320 -0.001 0.000 0.309 23 A C -2.611 174.970 177.584 -0.006 0.000 1.311 23 A CA -1.703 50.314 52.037 -0.033 0.000 0.805 23 A CB 0.951 19.942 19.000 -0.015 0.000 1.144 23 A HN 0.540 nan 8.150 nan 0.000 0.486 24 P HA 0.160 nan 4.420 nan 0.000 0.269 24 P C 0.455 177.787 177.300 0.053 0.000 1.209 24 P CA 0.370 63.410 63.100 -0.100 0.000 0.776 24 P CB 0.985 32.369 31.700 -0.526 0.000 0.876 25 G N 1.712 110.615 108.800 0.172 0.000 2.349 25 G HA2 0.482 4.441 3.960 -0.001 0.000 0.281 25 G HA3 0.482 4.441 3.960 -0.001 0.000 0.281 25 G C -0.083 174.887 174.900 0.116 0.000 1.182 25 G CA -0.363 44.886 45.100 0.248 0.000 0.899 25 G HN 0.495 nan 8.290 nan 0.000 0.455 26 V N 1.493 121.433 119.914 0.045 0.000 2.960 26 V HA 0.816 4.935 4.120 -0.001 0.000 0.315 26 V C 0.067 176.186 176.094 0.041 0.000 1.087 26 V CA -0.978 61.329 62.300 0.011 0.000 0.982 26 V CB 1.761 33.534 31.823 -0.084 0.000 1.039 26 V HN 0.971 nan 8.190 nan 0.000 0.437 27 Y N 0.147 120.392 120.300 -0.091 0.000 2.648 27 Y HA 0.632 5.182 4.550 -0.001 0.000 0.270 27 Y C -0.175 175.675 175.900 -0.085 0.000 1.043 27 Y CA -0.041 58.003 58.100 -0.093 0.000 1.238 27 Y CB 0.226 38.636 38.460 -0.083 0.000 1.385 27 Y HN 0.796 nan 8.280 nan 0.000 0.569 28 D N -0.548 119.584 120.400 -0.446 0.000 2.768 28 D HA 0.248 4.887 4.640 -0.001 0.000 0.327 28 D C 1.184 177.317 176.300 -0.279 0.000 1.302 28 D CA -0.210 53.596 54.000 -0.324 0.000 0.897 28 D CB 0.797 41.393 40.800 -0.339 0.000 1.420 28 D HN 0.055 nan 8.370 nan 0.000 0.494 29 G N -0.192 108.495 108.800 -0.188 0.000 2.442 29 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 29 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 29 G C 1.527 176.343 174.900 -0.139 0.000 1.141 29 G CA 0.972 45.990 45.100 -0.136 0.000 0.763 29 G HN 0.356 nan 8.290 nan 0.000 0.554 30 L N 1.233 122.353 121.223 -0.173 0.000 2.005 30 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 30 L C 3.404 180.181 176.870 -0.155 0.000 1.072 30 L CA 1.641 56.397 54.840 -0.139 0.000 0.744 30 L CB -0.444 41.535 42.059 -0.133 0.000 0.895 30 L HN 0.400 nan 8.230 nan 0.000 0.433 31 S N 0.046 115.583 115.700 -0.272 0.000 2.370 31 S HA -0.250 4.220 4.470 -0.001 0.000 0.226 31 S C 2.147 176.660 174.600 -0.146 0.000 1.033 31 S CA 0.999 59.059 58.200 -0.233 0.000 1.011 31 S CB -0.812 62.143 63.200 -0.409 0.000 0.852 31 S HN 0.388 nan 8.310 nan 0.000 0.457 32 A N 2.956 125.679 122.820 -0.161 0.000 1.892 32 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 32 A C 2.437 179.995 177.584 -0.043 0.000 1.188 32 A CA 1.548 53.531 52.037 -0.090 0.000 0.631 32 A CB -0.597 18.346 19.000 -0.095 0.000 0.822 32 A HN 0.469 nan 8.150 nan 0.000 0.447 33 R N -0.687 119.785 120.500 -0.047 0.000 2.075 33 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 33 R C 2.150 178.453 176.300 0.005 0.000 1.126 33 R CA 1.311 57.402 56.100 -0.016 0.000 0.963 33 R CB -1.113 29.176 30.300 -0.018 0.000 0.858 33 R HN 0.432 nan 8.270 nan 0.000 0.435 34 V N 1.543 121.455 119.914 -0.004 0.000 2.287 34 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 34 V C 2.592 178.727 176.094 0.069 0.000 1.053 34 V CA 2.052 64.363 62.300 0.020 0.000 1.027 34 V CB -0.851 30.974 31.823 0.003 0.000 0.646 34 V HN 0.346 nan 8.190 nan 0.000 0.447 35 A N -0.344 122.521 122.820 0.075 0.000 1.845 35 A HA -0.174 4.146 4.320 -0.001 0.000 0.215 35 A C 2.118 179.860 177.584 0.264 0.000 1.195 35 A CA 1.815 53.957 52.037 0.175 0.000 0.616 35 A CB -0.763 18.261 19.000 0.040 0.000 0.832 35 A HN 0.372 nan 8.150 nan 0.000 0.443 36 L N 0.351 121.663 121.223 0.148 0.000 2.034 36 L HA -0.230 4.110 4.340 -0.001 0.000 0.217 36 L C 2.772 179.691 176.870 0.081 0.000 1.077 36 L CA 2.378 57.286 54.840 0.114 0.000 0.769 36 L CB -1.266 40.828 42.059 0.057 0.000 0.890 36 L HN 0.376 nan 8.230 nan 0.000 0.435 37 S N -1.148 114.589 115.700 0.061 0.000 2.419 37 S HA -0.080 4.389 4.470 -0.001 0.000 0.233 37 S C 1.824 176.436 174.600 0.021 0.000 1.016 37 S CA 0.886 59.105 58.200 0.032 0.000 0.974 37 S CB -0.266 62.949 63.200 0.025 0.000 0.786 37 S HN 0.531 nan 8.310 nan 0.000 0.492 38 A N 0.171 123.023 122.820 0.053 0.000 2.238 38 A HA 0.478 4.797 4.320 -0.001 0.000 0.208 38 A C 1.581 179.053 177.584 -0.187 0.000 1.177 38 A CA 0.798 52.825 52.037 -0.016 0.000 0.804 38 A CB -0.713 18.340 19.000 0.088 0.000 0.823 38 A HN 0.815 nan 8.150 nan 0.000 0.482 39 G N -1.978 106.748 108.800 -0.123 0.000 2.157 39 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.239 39 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.239 39 G C 0.002 174.770 174.900 -0.220 0.000 0.982 39 G CA -0.070 44.922 45.100 -0.181 0.000 0.650 39 G HN 0.334 nan 8.290 nan 0.000 0.527 40 F N 1.002 120.964 119.950 0.021 0.000 2.471 40 F HA 0.409 4.936 4.527 -0.001 0.000 0.353 40 F C 1.202 177.017 175.800 0.025 0.000 1.113 40 F CA 0.073 58.091 58.000 0.030 0.000 1.262 40 F CB 0.808 39.831 39.000 0.039 0.000 1.146 40 F HN -0.068 nan 8.300 nan 0.000 0.578 41 D N 1.754 122.293 120.400 0.232 0.000 2.431 41 D HA 0.345 4.985 4.640 -0.001 0.000 0.213 41 D C -0.051 176.315 176.300 0.110 0.000 1.130 41 D CA 0.335 54.411 54.000 0.126 0.000 0.834 41 D CB 0.714 41.567 40.800 0.088 0.000 0.985 41 D HN 0.471 nan 8.370 nan 0.000 0.504 42 A N 0.230 123.133 122.820 0.139 0.000 2.609 42 A HA 0.755 5.074 4.320 -0.001 0.000 0.291 42 A C -1.647 175.975 177.584 0.063 0.000 1.096 42 A CA -0.558 51.524 52.037 0.076 0.000 0.684 42 A CB 1.301 20.324 19.000 0.037 0.000 1.282 42 A HN 0.050 nan 8.150 nan 0.000 0.412 43 L N 0.396 121.648 121.223 0.048 0.000 2.409 43 L HA 0.527 4.867 4.340 -0.001 0.000 0.262 43 L C -1.449 175.483 176.870 0.105 0.000 0.992 43 L CA -0.680 54.184 54.840 0.041 0.000 0.817 43 L CB 2.277 44.341 42.059 0.009 0.000 1.350 43 L HN 0.811 nan 8.230 nan 0.000 0.411 44 Y N 3.242 123.527 120.300 -0.025 0.000 2.328 44 Y HA 0.464 5.014 4.550 -0.001 0.000 0.333 44 Y C -0.335 175.587 175.900 0.036 0.000 0.958 44 Y CA -0.939 57.166 58.100 0.007 0.000 1.167 44 Y CB 1.684 40.143 38.460 -0.002 0.000 1.151 44 Y HN 0.569 nan 8.280 nan 0.000 0.470 45 M N 7.360 126.614 119.600 -0.577 0.000 2.201 45 M HA 0.137 4.617 4.480 -0.001 0.000 0.345 45 M C -0.090 175.726 176.300 -0.807 0.000 1.352 45 M CA -0.070 54.920 55.300 -0.516 0.000 1.218 45 M CB 0.141 32.584 32.600 -0.262 0.000 1.512 45 M HN 0.883 nan 8.290 nan 0.000 0.447 46 T N 3.202 117.407 114.554 -0.581 0.000 2.853 46 T HA 0.201 4.550 4.350 -0.001 0.000 0.298 46 T C 1.292 175.968 174.700 -0.040 0.000 0.978 46 T CA 0.494 62.461 62.100 -0.222 0.000 1.152 46 T CB 0.767 69.683 68.868 0.079 0.000 0.914 46 T HN 0.873 nan 8.240 nan 0.000 0.539 47 G N 3.299 112.144 108.800 0.075 0.000 2.448 47 G HA2 0.071 4.031 3.960 -0.001 0.000 0.218 47 G HA3 0.071 4.031 3.960 -0.001 0.000 0.218 47 G C 1.721 176.695 174.900 0.122 0.000 1.135 47 G CA 0.615 45.786 45.100 0.119 0.000 0.784 47 G HN 0.950 nan 8.290 nan 0.000 0.543 48 A N 0.871 123.777 122.820 0.143 0.000 1.930 48 A HA 0.206 4.525 4.320 -0.001 0.000 0.217 48 A C 2.627 180.239 177.584 0.046 0.000 1.175 48 A CA 1.934 54.043 52.037 0.121 0.000 0.627 48 A CB -0.793 18.309 19.000 0.170 0.000 0.815 48 A HN 0.439 nan 8.150 nan 0.000 0.443 49 G N -1.253 107.552 108.800 0.008 0.000 2.421 49 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 49 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 49 G C 1.684 176.547 174.900 -0.063 0.000 1.143 49 G CA 1.748 46.762 45.100 -0.143 0.000 0.784 49 G HN 0.566 nan 8.290 nan 0.000 0.541 50 T N 0.295 114.876 114.554 0.045 0.000 2.867 50 T HA 0.174 4.523 4.350 -0.001 0.000 0.268 50 T C 2.579 177.297 174.700 0.029 0.000 1.057 50 T CA 1.877 64.007 62.100 0.050 0.000 1.136 50 T CB -0.302 68.586 68.868 0.033 0.000 0.874 50 T HN 0.253 nan 8.240 nan 0.000 0.466 51 A N 1.251 124.113 122.820 0.071 0.000 1.898 51 A HA 0.382 4.702 4.320 -0.001 0.000 0.216 51 A C 2.844 180.475 177.584 0.078 0.000 1.181 51 A CA 1.782 53.899 52.037 0.133 0.000 0.620 51 A CB -1.447 17.641 19.000 0.146 0.000 0.819 51 A HN 0.739 nan 8.150 nan 0.000 0.442 52 A N -0.894 121.934 122.820 0.012 0.000 1.892 52 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 52 A C 2.508 180.072 177.584 -0.034 0.000 1.188 52 A CA 2.405 54.422 52.037 -0.034 0.000 0.631 52 A CB -0.918 18.005 19.000 -0.129 0.000 0.822 52 A HN 0.495 nan 8.150 nan 0.000 0.447 53 S N -1.218 114.463 115.700 -0.031 0.000 2.371 53 S HA -0.073 4.396 4.470 -0.001 0.000 0.221 53 S C 2.016 176.601 174.600 -0.026 0.000 1.036 53 S CA 1.476 59.698 58.200 0.036 0.000 0.965 53 S CB -0.483 62.852 63.200 0.225 0.000 0.845 53 S HN 0.936 nan 8.310 nan 0.000 0.475 54 V N -0.450 119.390 119.914 -0.122 0.000 2.871 54 V HA 0.117 4.236 4.120 -0.001 0.000 0.256 54 V C 1.425 177.276 176.094 -0.405 0.000 1.082 54 V CA 1.532 63.652 62.300 -0.300 0.000 1.105 54 V CB -0.636 30.940 31.823 -0.412 0.000 0.713 54 V HN 0.589 nan 8.190 nan 0.000 0.473 55 H N 0.344 119.425 119.070 0.017 0.000 3.241 55 H HA 0.390 4.945 4.556 -0.001 0.000 0.260 55 H C 1.848 177.182 175.328 0.011 0.000 1.084 55 H CA 0.336 56.392 56.048 0.013 0.000 1.203 55 H CB 0.693 30.463 29.762 0.015 0.000 1.524 55 H HN 0.594 nan 8.280 nan 0.000 0.521 56 G N 1.887 110.742 108.800 0.092 0.000 2.295 56 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.287 56 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.287 56 G C -0.010 174.929 174.900 0.064 0.000 1.055 56 G CA 0.762 45.896 45.100 0.057 0.000 0.922 56 G HN 0.431 nan 8.290 nan 0.000 0.503 57 Q N -1.119 118.729 119.800 0.080 0.000 2.528 57 Q HA 0.832 5.172 4.340 -0.001 0.000 0.289 57 Q C 0.369 176.405 176.000 0.059 0.000 1.091 57 Q CA 0.146 55.989 55.803 0.068 0.000 0.797 57 Q CB 1.568 30.356 28.738 0.083 0.000 1.466 57 Q HN 1.096 nan 8.270 nan 0.000 0.436 58 A N 0.515 123.365 122.820 0.050 0.000 2.280 58 A HA 0.257 4.577 4.320 -0.001 0.000 0.268 58 A C -0.493 177.130 177.584 0.064 0.000 1.111 58 A CA -0.059 52.011 52.037 0.054 0.000 0.814 58 A CB 0.075 19.102 19.000 0.045 0.000 1.093 58 A HN 0.719 nan 8.150 nan 0.000 0.498 59 D N 0.282 120.725 120.400 0.072 0.000 2.517 59 D HA 0.360 4.999 4.640 -0.001 0.000 0.220 59 D C -0.015 176.326 176.300 0.067 0.000 1.158 59 D CA 0.422 54.471 54.000 0.083 0.000 0.992 59 D CB -0.407 40.452 40.800 0.098 0.000 1.058 59 D HN 0.364 nan 8.370 nan 0.000 0.516 60 L N 1.276 122.535 121.223 0.059 0.000 3.333 60 L HA 0.302 4.641 4.340 -0.001 0.000 0.299 60 L C 1.186 178.081 176.870 0.042 0.000 1.256 60 L CA -0.128 54.737 54.840 0.042 0.000 1.037 60 L CB 0.662 42.739 42.059 0.030 0.000 1.423 60 L HN 0.526 nan 8.230 nan 0.000 0.605 61 G N 1.643 110.480 108.800 0.062 0.000 2.142 61 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.225 61 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.225 61 G C 0.676 175.613 174.900 0.062 0.000 1.015 61 G CA 0.325 45.467 45.100 0.070 0.000 0.716 61 G HN 0.407 nan 8.290 nan 0.000 0.508 62 I N -2.170 118.428 120.570 0.046 0.000 3.956 62 I HA 0.364 4.533 4.170 -0.001 0.000 0.333 62 I C 0.486 176.580 176.117 -0.039 0.000 1.302 62 I CA -0.091 61.193 61.300 -0.027 0.000 1.122 62 I CB -0.436 37.502 38.000 -0.104 0.000 1.013 62 I HN 0.125 nan 8.210 nan 0.000 0.405 63 C N 3.515 122.877 119.300 0.102 0.000 2.369 63 C HA 0.529 4.989 4.460 -0.001 0.000 0.358 63 C C 1.387 176.431 174.990 0.089 0.000 1.274 63 C CA -0.200 58.921 59.018 0.171 0.000 1.935 63 C CB 0.742 28.603 27.740 0.201 0.000 2.431 63 C HN 0.605 nan 8.230 nan 0.000 0.545 64 T N 0.939 115.500 114.554 0.012 0.000 2.824 64 T HA 0.289 4.639 4.350 -0.001 0.000 0.277 64 T C 1.084 175.541 174.700 -0.405 0.000 0.975 64 T CA -0.669 61.363 62.100 -0.113 0.000 0.966 64 T CB 0.486 69.317 68.868 -0.061 0.000 1.054 64 T HN 0.417 nan 8.240 nan 0.000 0.533 65 L N 1.386 122.241 121.223 -0.612 0.000 2.079 65 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 65 L C 1.972 178.654 176.870 -0.313 0.000 1.081 65 L CA 1.906 56.296 54.840 -0.750 0.000 0.752 65 L CB -1.738 40.058 42.059 -0.439 0.000 0.896 65 L HN 0.713 nan 8.230 nan 0.000 0.433 66 N N 0.151 118.742 118.700 -0.182 0.000 2.061 66 N HA -0.194 4.546 4.740 -0.001 0.000 0.193 66 N C 1.492 176.953 175.510 -0.083 0.000 1.030 66 N CA 1.782 54.773 53.050 -0.097 0.000 0.856 66 N CB -0.441 38.011 38.487 -0.058 0.000 1.023 66 N HN 0.477 nan 8.380 nan 0.000 0.424 67 D N -0.013 120.345 120.400 -0.070 0.000 2.091 67 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 67 D C 1.954 178.216 176.300 -0.064 0.000 0.980 67 D CA 0.879 54.854 54.000 -0.040 0.000 0.831 67 D CB -0.166 40.668 40.800 0.057 0.000 0.987 67 D HN 0.178 nan 8.370 nan 0.000 0.460 68 M N 0.521 120.079 119.600 -0.070 0.000 2.086 68 M HA -0.094 4.385 4.480 -0.001 0.000 0.261 68 M C 2.166 178.418 176.300 -0.080 0.000 1.067 68 M CA 0.966 56.250 55.300 -0.026 0.000 1.116 68 M CB -0.901 31.726 32.600 0.046 0.000 1.348 68 M HN -0.002 nan 8.290 nan 0.000 0.407 69 R N 0.701 121.162 120.500 -0.064 0.000 2.092 69 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 69 R C 1.951 178.145 176.300 -0.177 0.000 1.119 69 R CA 1.697 57.712 56.100 -0.142 0.000 0.970 69 R CB -0.418 29.881 30.300 -0.002 0.000 0.864 69 R HN 0.332 nan 8.270 nan 0.000 0.440 70 A N 1.112 123.861 122.820 -0.119 0.000 1.898 70 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 70 A C 2.004 179.515 177.584 -0.121 0.000 1.181 70 A CA 1.645 53.619 52.037 -0.106 0.000 0.620 70 A CB -0.672 18.281 19.000 -0.080 0.000 0.819 70 A HN 0.424 nan 8.150 nan 0.000 0.442 71 N N 0.177 118.802 118.700 -0.124 0.000 2.142 71 N HA -0.046 4.693 4.740 -0.001 0.000 0.186 71 N C 1.742 177.158 175.510 -0.157 0.000 1.023 71 N CA 1.695 54.672 53.050 -0.121 0.000 0.852 71 N CB -0.374 38.056 38.487 -0.096 0.000 0.998 71 N HN 0.356 nan 8.380 nan 0.000 0.424 72 A N 0.396 123.078 122.820 -0.230 0.000 1.930 72 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 72 A C 2.098 179.538 177.584 -0.241 0.000 1.175 72 A CA 1.578 53.440 52.037 -0.292 0.000 0.627 72 A CB -0.689 17.980 19.000 -0.552 0.000 0.815 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 E N -0.438 119.626 120.200 -0.226 0.000 2.110 73 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 73 E C 1.949 178.483 176.600 -0.110 0.000 0.988 73 E CA 1.895 58.204 56.400 -0.152 0.000 0.804 73 E CB -0.191 29.435 29.700 -0.123 0.000 0.745 73 E HN 0.692 nan 8.360 nan 0.000 0.458 74 M N -0.089 119.447 119.600 -0.107 0.000 2.287 74 M HA 0.061 4.540 4.480 -0.001 0.000 0.266 74 M C 1.751 178.001 176.300 -0.083 0.000 1.079 74 M CA 1.391 56.639 55.300 -0.086 0.000 1.146 74 M CB -0.421 32.131 32.600 -0.080 0.000 1.374 74 M HN 0.114 nan 8.290 nan 0.000 0.435 75 I N 0.484 120.996 120.570 -0.097 0.000 2.208 75 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 75 I C 2.105 178.181 176.117 -0.069 0.000 1.097 75 I CA 1.555 62.802 61.300 -0.089 0.000 1.363 75 I CB -0.707 37.230 38.000 -0.104 0.000 1.051 75 I HN 0.393 nan 8.210 nan 0.000 0.413 76 S N 0.445 116.099 115.700 -0.076 0.000 2.402 76 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 76 S C 1.490 176.068 174.600 -0.037 0.000 1.021 76 S CA 1.027 59.195 58.200 -0.053 0.000 0.974 76 S CB -0.232 62.931 63.200 -0.062 0.000 0.800 76 S HN 0.460 nan 8.310 nan 0.000 0.484 77 N N 0.507 119.180 118.700 -0.044 0.000 2.230 77 N HA 0.295 5.035 4.740 -0.001 0.000 0.202 77 N C 1.064 176.556 175.510 -0.030 0.000 1.119 77 N CA 0.035 53.065 53.050 -0.034 0.000 0.851 77 N CB 0.201 38.666 38.487 -0.037 0.000 0.990 77 N HN 0.351 nan 8.380 nan 0.000 0.497 78 I N -0.164 120.387 120.570 -0.032 0.000 2.133 78 I HA -0.143 4.027 4.170 -0.001 0.000 0.238 78 I C 1.108 177.217 176.117 -0.013 0.000 1.074 78 I CA 1.113 62.397 61.300 -0.025 0.000 1.342 78 I CB 0.081 38.063 38.000 -0.029 0.000 1.053 78 I HN -0.057 nan 8.210 nan 0.000 0.404 79 S N 0.683 116.378 115.700 -0.008 0.000 2.532 79 S HA 0.346 4.816 4.470 -0.001 0.000 0.256 79 S C -1.897 172.704 174.600 0.001 0.000 1.298 79 S CA -1.576 56.625 58.200 0.001 0.000 1.166 79 S CB 0.686 63.892 63.200 0.011 0.000 1.022 79 S HN -0.110 nan 8.310 nan 0.000 0.480 80 P HA -0.050 nan 4.420 nan 0.000 0.225 80 P C 1.254 178.558 177.300 0.007 0.000 1.148 80 P CA 0.756 63.855 63.100 -0.001 0.000 0.779 80 P CB -0.054 31.645 31.700 -0.003 0.000 0.780 81 S N -2.997 112.709 115.700 0.010 0.000 2.558 81 S HA 0.050 4.520 4.470 -0.001 0.000 0.217 81 S C 0.854 175.465 174.600 0.019 0.000 0.975 81 S CA 0.067 58.276 58.200 0.014 0.000 0.912 81 S CB -1.214 61.994 63.200 0.014 0.000 0.776 81 S HN -0.016 nan 8.310 nan 0.000 0.526 82 T N 5.162 119.729 114.554 0.021 0.000 2.749 82 T HA 0.391 4.741 4.350 -0.001 0.000 0.295 82 T C -2.807 171.908 174.700 0.026 0.000 0.936 82 T CA -1.254 60.863 62.100 0.029 0.000 1.060 82 T CB 1.027 69.917 68.868 0.036 0.000 0.904 82 T HN 0.133 nan 8.240 nan 0.000 0.500 83 P HA 0.102 nan 4.420 nan 0.000 0.260 83 P C -0.870 176.450 177.300 0.033 0.000 1.185 83 P CA -0.054 63.063 63.100 0.029 0.000 0.763 83 P CB 0.259 31.973 31.700 0.024 0.000 0.776 84 V N 6.216 126.150 119.914 0.033 0.000 2.384 84 V HA 0.319 4.438 4.120 -0.001 0.000 0.287 84 V C 0.477 176.615 176.094 0.073 0.000 1.020 84 V CA -0.525 61.795 62.300 0.034 0.000 0.850 84 V CB 1.296 33.115 31.823 -0.008 0.000 0.987 84 V HN 0.353 nan 8.190 nan 0.000 0.436 85 I N 4.595 125.237 120.570 0.121 0.000 2.312 85 I HA 0.619 4.788 4.170 -0.001 0.000 0.291 85 I C 0.556 176.795 176.117 0.203 0.000 1.031 85 I CA 0.044 61.471 61.300 0.211 0.000 1.293 85 I CB 1.195 39.354 38.000 0.265 0.000 1.403 85 I HN 0.675 nan 8.210 nan 0.000 0.484 86 A N 4.927 127.860 122.820 0.188 0.000 2.330 86 A HA 0.423 4.743 4.320 -0.001 0.000 0.327 86 A C -0.496 177.141 177.584 0.087 0.000 1.155 86 A CA -0.646 51.443 52.037 0.086 0.000 0.803 86 A CB 0.940 19.974 19.000 0.058 0.000 1.208 86 A HN 0.650 nan 8.150 nan 0.000 0.477 87 D N 1.459 121.807 120.400 -0.086 0.000 2.423 87 D HA 0.399 5.038 4.640 -0.001 0.000 0.238 87 D C 0.590 176.946 176.300 0.093 0.000 1.142 87 D CA 1.083 54.955 54.000 -0.214 0.000 0.884 87 D CB 1.093 41.932 40.800 0.064 0.000 1.199 87 D HN 0.585 nan 8.370 nan 0.000 0.438 88 A N 3.005 125.861 122.820 0.060 0.000 2.622 88 A HA 0.223 4.542 4.320 -0.001 0.000 0.283 88 A C 0.582 178.088 177.584 -0.131 0.000 0.998 88 A CA 0.112 52.198 52.037 0.081 0.000 0.985 88 A CB 0.200 19.098 19.000 -0.171 0.000 1.236 88 A HN 0.624 nan 8.150 nan 0.000 0.559 89 D N -0.107 120.293 120.400 0.001 0.000 3.685 89 D HA -0.216 4.423 4.640 -0.001 0.000 0.152 89 D C 1.056 177.262 176.300 -0.156 0.000 0.966 89 D CA 2.737 56.684 54.000 -0.089 0.000 1.085 89 D CB -1.167 39.522 40.800 -0.184 0.000 0.521 89 D HN 0.759 nan 8.370 nan 0.000 0.543 90 T N -1.709 112.656 114.554 -0.315 0.000 3.176 90 T HA 0.491 4.841 4.350 -0.001 0.000 0.263 90 T C 1.266 175.796 174.700 -0.283 0.000 1.021 90 T CA 0.983 62.965 62.100 -0.196 0.000 0.905 90 T CB 0.343 69.140 68.868 -0.118 0.000 1.057 90 T HN 1.239 nan 8.240 nan 0.000 0.558 91 G N 1.594 110.065 108.800 -0.547 0.000 2.148 91 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.254 91 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.254 91 G C 0.402 175.119 174.900 -0.304 0.000 0.981 91 G CA 0.049 44.900 45.100 -0.414 0.000 0.670 91 G HN 0.771 nan 8.290 nan 0.000 0.528 92 Y N -2.362 117.920 120.300 -0.029 0.000 4.272 92 Y HA -0.044 4.505 4.550 -0.001 0.000 0.232 92 Y C 1.769 177.660 175.900 -0.015 0.000 1.149 92 Y CA 1.798 59.885 58.100 -0.022 0.000 1.961 92 Y CB -1.530 36.909 38.460 -0.034 0.000 1.611 92 Y HN 1.968 nan 8.280 nan 0.000 0.682 93 G N -1.530 107.282 108.800 0.021 0.000 2.366 93 G HA2 0.413 4.372 3.960 -0.001 0.000 0.190 93 G HA3 0.413 4.372 3.960 -0.001 0.000 0.190 93 G C 0.256 175.162 174.900 0.009 0.000 1.299 93 G CA -0.227 44.889 45.100 0.027 0.000 1.056 93 G HN 0.800 nan 8.290 nan 0.000 0.468 94 G N 0.152 108.961 108.800 0.015 0.000 2.583 94 G HA2 0.458 4.417 3.960 -0.001 0.000 0.275 94 G HA3 0.458 4.417 3.960 -0.001 0.000 0.275 94 G C -0.818 174.086 174.900 0.007 0.000 1.342 94 G CA 0.383 45.489 45.100 0.010 0.000 1.030 94 G HN 0.478 nan 8.290 nan 0.000 0.520 95 P HA -0.099 nan 4.420 nan 0.000 0.216 95 P C 2.053 179.357 177.300 0.007 0.000 1.150 95 P CA 0.547 63.650 63.100 0.004 0.000 0.837 95 P CB 0.126 31.828 31.700 0.002 0.000 0.786 96 I N -1.520 119.055 120.570 0.009 0.000 2.208 96 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 96 I C 2.060 178.184 176.117 0.011 0.000 1.097 96 I CA 1.868 63.174 61.300 0.010 0.000 1.363 96 I CB -1.239 36.767 38.000 0.010 0.000 1.051 96 I HN 0.066 nan 8.210 nan 0.000 0.413 97 M N -0.485 119.126 119.600 0.017 0.000 2.388 97 M HA -0.026 4.454 4.480 -0.001 0.000 0.265 97 M C 2.357 178.667 176.300 0.017 0.000 1.088 97 M CA 0.892 56.209 55.300 0.028 0.000 1.134 97 M CB -0.761 31.873 32.600 0.056 0.000 1.384 97 M HN 0.045 nan 8.290 nan 0.000 0.447 98 V N 0.379 120.293 119.914 -0.000 0.000 2.548 98 V HA -0.152 3.967 4.120 -0.001 0.000 0.249 98 V C 2.672 178.747 176.094 -0.031 0.000 1.055 98 V CA 1.595 63.879 62.300 -0.026 0.000 1.065 98 V CB -1.331 30.488 31.823 -0.006 0.000 0.681 98 V HN 0.427 nan 8.190 nan 0.000 0.462 99 A N 1.247 124.063 122.820 -0.006 0.000 1.873 99 A HA -0.203 4.116 4.320 -0.001 0.000 0.215 99 A C 2.429 180.006 177.584 -0.012 0.000 1.186 99 A CA 1.778 53.816 52.037 0.002 0.000 0.616 99 A CB -0.521 18.485 19.000 0.011 0.000 0.823 99 A HN 0.580 nan 8.150 nan 0.000 0.442 100 R N -0.705 119.787 120.500 -0.012 0.000 2.115 100 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 100 R C 1.718 177.992 176.300 -0.044 0.000 1.111 100 R CA 1.984 58.075 56.100 -0.014 0.000 0.976 100 R CB -1.007 29.291 30.300 -0.003 0.000 0.870 100 R HN 0.344 nan 8.270 nan 0.000 0.445 101 T N 0.800 115.300 114.554 -0.090 0.000 2.708 101 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 101 T C 1.687 176.159 174.700 -0.380 0.000 1.037 101 T CA 2.064 64.021 62.100 -0.238 0.000 1.146 101 T CB -0.375 68.321 68.868 -0.288 0.000 0.865 101 T HN 0.408 nan 8.240 nan 0.000 0.435 102 T N 1.986 116.360 114.554 -0.299 0.000 2.720 102 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 102 T C 1.949 176.649 174.700 -0.001 0.000 1.037 102 T CA 1.395 63.391 62.100 -0.173 0.000 1.144 102 T CB -0.262 68.641 68.868 0.059 0.000 0.864 102 T HN 0.534 nan 8.240 nan 0.000 0.444 103 E N 0.696 120.902 120.200 0.009 0.000 2.046 103 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 103 E C 2.621 179.256 176.600 0.058 0.000 0.982 103 E CA 0.773 57.199 56.400 0.043 0.000 0.800 103 E CB -0.067 29.649 29.700 0.027 0.000 0.756 103 E HN 0.519 nan 8.360 nan 0.000 0.449 104 Q N -0.270 119.564 119.800 0.056 0.000 2.050 104 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 104 Q C 1.952 178.034 176.000 0.137 0.000 0.980 104 Q CA 1.321 57.172 55.803 0.079 0.000 0.840 104 Q CB -0.177 28.606 28.738 0.075 0.000 0.898 104 Q HN 0.325 nan 8.270 nan 0.000 0.424 105 Y N 0.727 120.974 120.300 -0.089 0.000 2.207 105 Y HA -0.230 4.320 4.550 -0.001 0.000 0.287 105 Y C 2.675 178.580 175.900 0.008 0.000 1.156 105 Y CA 1.097 59.155 58.100 -0.070 0.000 1.182 105 Y CB -0.496 37.857 38.460 -0.179 0.000 0.979 105 Y HN 0.041 nan 8.280 nan 0.000 0.521 106 S N -0.246 115.567 115.700 0.189 0.000 2.344 106 S HA -0.207 4.263 4.470 -0.001 0.000 0.217 106 S C 2.097 176.746 174.600 0.082 0.000 1.033 106 S CA 1.374 59.658 58.200 0.140 0.000 1.017 106 S CB -0.270 63.003 63.200 0.122 0.000 0.941 106 S HN 0.395 nan 8.310 nan 0.000 0.430 107 R N 1.019 121.555 120.500 0.060 0.000 2.119 107 R HA -0.080 4.259 4.340 -0.001 0.000 0.246 107 R C 2.443 178.750 176.300 0.011 0.000 1.146 107 R CA 1.629 57.748 56.100 0.031 0.000 0.962 107 R CB -0.656 29.659 30.300 0.024 0.000 0.863 107 R HN 0.268 nan 8.270 nan 0.000 0.442 108 S N -0.914 114.785 115.700 -0.002 0.000 2.469 108 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 108 S C 1.322 175.898 174.600 -0.040 0.000 0.998 108 S CA 1.082 59.256 58.200 -0.043 0.000 0.957 108 S CB 0.267 63.404 63.200 -0.106 0.000 0.764 108 S HN 0.731 nan 8.310 nan 0.000 0.514 109 G N 0.445 109.240 108.800 -0.008 0.000 2.148 109 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.203 109 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.203 109 G C 0.058 174.965 174.900 0.011 0.000 0.993 109 G CA -0.128 44.975 45.100 0.004 0.000 0.661 109 G HN 0.374 nan 8.290 nan 0.000 0.518 110 V N 0.811 120.736 119.914 0.017 0.000 2.655 110 V HA 0.432 4.551 4.120 -0.001 0.000 0.300 110 V C 1.768 177.931 176.094 0.114 0.000 1.044 110 V CA 1.023 63.350 62.300 0.046 0.000 1.095 110 V CB 1.225 33.071 31.823 0.037 0.000 0.952 110 V HN 0.879 nan 8.190 nan 0.000 0.485 111 A N 3.798 126.676 122.820 0.098 0.000 2.021 111 A HA 0.644 4.963 4.320 -0.001 0.000 0.216 111 A C 0.968 178.614 177.584 0.104 0.000 1.163 111 A CA 1.057 53.147 52.037 0.088 0.000 0.676 111 A CB 0.030 19.063 19.000 0.055 0.000 0.818 111 A HN 1.420 nan 8.150 nan 0.000 0.453 112 A N -1.438 121.477 122.820 0.157 0.000 2.599 112 A HA 0.620 4.939 4.320 -0.001 0.000 0.294 112 A C -1.012 176.727 177.584 0.258 0.000 1.055 112 A CA -0.316 51.779 52.037 0.097 0.000 0.683 112 A CB 0.276 19.294 19.000 0.030 0.000 1.278 112 A HN 1.289 nan 8.150 nan 0.000 0.412 113 F N -1.044 118.997 119.950 0.151 0.000 2.693 113 F HA 0.831 5.357 4.527 -0.002 0.000 0.309 113 F C -0.789 175.098 175.800 0.146 0.000 1.129 113 F CA -0.889 57.194 58.000 0.138 0.000 0.948 113 F CB 0.850 39.952 39.000 0.170 0.000 1.315 113 F HN 0.889 nan 8.300 nan 0.000 0.447 114 H N 0.460 119.777 119.070 0.412 0.000 2.569 114 H HA 0.840 5.395 4.556 -0.001 0.000 0.357 114 H C -1.452 174.061 175.328 0.309 0.000 1.153 114 H CA -1.415 54.805 56.048 0.287 0.000 1.193 114 H CB 1.912 31.899 29.762 0.376 0.000 1.602 114 H HN 0.840 nan 8.280 nan 0.000 0.523 115 I N 2.374 123.181 120.570 0.395 0.000 2.545 115 I HA 0.253 4.422 4.170 -0.001 0.000 0.292 115 I C -0.300 175.995 176.117 0.297 0.000 1.040 115 I CA -0.809 60.670 61.300 0.298 0.000 1.068 115 I CB 2.046 40.195 38.000 0.249 0.000 1.251 115 I HN 0.865 nan 8.210 nan 0.000 0.424 116 E N 4.167 124.486 120.200 0.198 0.000 2.316 116 E HA 0.349 4.698 4.350 -0.001 0.000 0.258 116 E C -1.142 175.452 176.600 -0.009 0.000 0.952 116 E CA -0.675 55.749 56.400 0.040 0.000 0.818 116 E CB 1.694 31.346 29.700 -0.079 0.000 1.260 116 E HN 0.538 nan 8.360 nan 0.000 0.416 117 D N 0.216 120.415 120.400 -0.335 0.000 2.491 117 D HA 0.044 4.684 4.640 -0.001 0.000 0.228 117 D C -0.188 176.021 176.300 -0.152 0.000 1.183 117 D CA -0.253 53.519 54.000 -0.380 0.000 0.827 117 D CB 0.036 40.277 40.800 -0.931 0.000 0.989 117 D HN 0.293 nan 8.370 nan 0.000 0.494 118 Q N 0.531 120.277 119.800 -0.090 0.000 2.312 118 Q HA 0.338 4.677 4.340 -0.001 0.000 0.236 118 Q C 0.580 176.566 176.000 -0.023 0.000 0.965 118 Q CA -0.935 54.836 55.803 -0.053 0.000 0.894 118 Q CB 2.337 31.047 28.738 -0.047 0.000 1.225 118 Q HN 0.225 nan 8.270 nan 0.000 0.478 119 V N -0.579 119.327 119.914 -0.014 0.000 2.999 119 V HA -0.094 4.026 4.120 -0.001 0.000 0.307 119 V C 1.143 177.232 176.094 -0.008 0.000 1.084 119 V CA 0.009 62.306 62.300 -0.004 0.000 1.155 119 V CB 0.641 32.464 31.823 0.000 0.000 0.975 119 V HN 0.876 nan 8.190 nan 0.000 0.490 120 Q N 1.022 120.819 119.800 -0.004 0.000 2.124 120 Q HA -0.033 4.307 4.340 -0.001 0.000 0.202 120 Q C 0.933 176.938 176.000 0.008 0.000 0.977 120 Q CA 1.756 57.556 55.803 -0.005 0.000 0.850 120 Q CB 0.141 28.881 28.738 0.004 0.000 0.901 120 Q HN 0.992 nan 8.270 nan 0.000 0.429 130 K N 0.815 121.195 120.400 -0.034 0.000 2.144 130 K HA 0.684 5.004 4.320 -0.001 0.000 0.270 130 K C -0.158 176.421 176.600 -0.034 0.000 1.005 130 K CA -0.390 55.877 56.287 -0.033 0.000 0.932 130 K CB 1.782 34.257 32.500 -0.041 0.000 1.021 130 K HN 0.357 nan 8.250 nan 0.000 0.462 131 I N 2.738 123.294 120.570 -0.023 0.000 2.509 131 I HA 0.348 4.518 4.170 -0.001 0.000 0.293 131 I C -0.646 175.467 176.117 -0.007 0.000 1.020 131 I CA -0.585 60.707 61.300 -0.013 0.000 1.088 131 I CB 1.255 39.250 38.000 -0.007 0.000 1.267 131 I HN 0.295 nan 8.210 nan 0.000 0.430 132 L N 5.455 126.688 121.223 0.016 0.000 2.323 132 L HA 0.653 4.992 4.340 -0.001 0.000 0.265 132 L C -0.648 176.231 176.870 0.015 0.000 1.012 132 L CA -1.050 53.798 54.840 0.013 0.000 0.820 132 L CB 2.440 44.547 42.059 0.081 0.000 1.334 132 L HN 0.273 nan 8.230 nan 0.000 0.427 133 V N 1.058 120.966 119.914 -0.009 0.000 2.975 133 V HA 0.247 4.366 4.120 -0.001 0.000 0.318 133 V C -0.604 175.491 176.094 0.001 0.000 1.077 133 V CA -0.662 61.643 62.300 0.008 0.000 1.000 133 V CB 2.229 34.065 31.823 0.022 0.000 1.066 133 V HN 0.897 nan 8.190 nan 0.000 0.452 134 D N 2.036 122.442 120.400 0.009 0.000 2.368 134 D HA -0.014 4.625 4.640 -0.001 0.000 0.240 134 D C 0.766 177.083 176.300 0.029 0.000 1.169 134 D CA 0.102 54.099 54.000 -0.004 0.000 0.906 134 D CB 1.466 42.265 40.800 -0.003 0.000 1.187 134 D HN 0.523 nan 8.370 nan 0.000 0.435 135 T N 1.746 116.310 114.554 0.017 0.000 2.720 135 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 135 T C 1.073 175.826 174.700 0.089 0.000 1.037 135 T CA 2.056 64.204 62.100 0.080 0.000 1.144 135 T CB -0.414 68.473 68.868 0.032 0.000 0.864 135 T HN 0.543 nan 8.240 nan 0.000 0.444 136 D N 0.951 121.372 120.400 0.036 0.000 2.149 136 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 136 D C 2.197 178.511 176.300 0.024 0.000 0.990 136 D CA 1.322 55.332 54.000 0.017 0.000 0.839 136 D CB -0.551 40.251 40.800 0.003 0.000 0.948 136 D HN 0.302 nan 8.370 nan 0.000 0.460 137 T N -0.319 114.262 114.554 0.044 0.000 2.708 137 T HA -0.215 4.134 4.350 -0.001 0.000 0.266 137 T C 1.623 176.375 174.700 0.086 0.000 1.037 137 T CA 1.084 63.215 62.100 0.051 0.000 1.146 137 T CB -0.530 68.368 68.868 0.050 0.000 0.865 137 T HN 0.220 nan 8.240 nan 0.000 0.435 138 Y N 2.276 122.566 120.300 -0.017 0.000 2.097 138 Y HA -0.169 4.381 4.550 -0.001 0.000 0.282 138 Y C 2.321 178.218 175.900 -0.004 0.000 1.152 138 Y CA 0.670 58.763 58.100 -0.012 0.000 1.136 138 Y CB -0.928 37.521 38.460 -0.018 0.000 0.975 138 Y HN -0.018 nan 8.280 nan 0.000 0.498 139 V N -0.345 119.470 119.914 -0.166 0.000 2.380 139 V HA -0.366 3.753 4.120 -0.001 0.000 0.251 139 V C 2.443 178.445 176.094 -0.152 0.000 1.063 139 V CA 2.410 64.569 62.300 -0.234 0.000 1.055 139 V CB -1.321 30.433 31.823 -0.115 0.000 0.657 139 V HN 0.511 nan 8.190 nan 0.000 0.455 140 T N -0.496 114.011 114.554 -0.077 0.000 2.699 140 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 140 T C 2.066 176.735 174.700 -0.051 0.000 1.036 140 T CA 1.903 63.975 62.100 -0.047 0.000 1.147 140 T CB -0.202 68.655 68.868 -0.017 0.000 0.862 140 T HN 0.497 nan 8.240 nan 0.000 0.446 141 R N 0.327 120.790 120.500 -0.062 0.000 2.080 141 R HA -0.053 4.286 4.340 -0.001 0.000 0.236 141 R C 2.381 178.638 176.300 -0.072 0.000 1.137 141 R CA 1.433 57.501 56.100 -0.053 0.000 0.943 141 R CB -0.417 29.872 30.300 -0.018 0.000 0.846 141 R HN 0.346 nan 8.270 nan 0.000 0.431 142 I N 0.673 121.139 120.570 -0.174 0.000 2.286 142 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 142 I C 2.427 178.507 176.117 -0.061 0.000 1.115 142 I CA 1.303 62.524 61.300 -0.132 0.000 1.392 142 I CB -0.966 36.894 38.000 -0.233 0.000 1.065 142 I HN 0.203 nan 8.210 nan 0.000 0.418 143 R N 0.836 121.293 120.500 -0.071 0.000 2.073 143 R HA -0.141 4.199 4.340 -0.001 0.000 0.234 143 R C 2.426 178.720 176.300 -0.009 0.000 1.134 143 R CA 1.679 57.757 56.100 -0.037 0.000 0.952 143 R CB -0.153 30.122 30.300 -0.043 0.000 0.850 143 R HN 0.345 nan 8.270 nan 0.000 0.433 144 A N 0.654 123.471 122.820 -0.005 0.000 1.883 144 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 144 A C 2.325 179.932 177.584 0.038 0.000 1.186 144 A CA 1.867 53.912 52.037 0.012 0.000 0.624 144 A CB -0.831 18.173 19.000 0.008 0.000 0.822 144 A HN 0.518 nan 8.150 nan 0.000 0.444 145 A N -0.561 122.297 122.820 0.065 0.000 1.883 145 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 145 A C 2.253 179.903 177.584 0.110 0.000 1.186 145 A CA 1.968 54.087 52.037 0.137 0.000 0.624 145 A CB -1.070 18.070 19.000 0.233 0.000 0.822 145 A HN 0.453 nan 8.150 nan 0.000 0.444 146 V N -0.060 119.890 119.914 0.060 0.000 2.295 146 V HA -0.332 3.787 4.120 -0.001 0.000 0.246 146 V C 2.639 178.757 176.094 0.041 0.000 1.049 146 V CA 2.340 64.665 62.300 0.041 0.000 1.024 146 V CB -1.030 30.804 31.823 0.019 0.000 0.648 146 V HN 0.654 nan 8.190 nan 0.000 0.447 147 Q N -0.255 119.564 119.800 0.032 0.000 2.119 147 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 147 Q C 2.401 178.422 176.000 0.035 0.000 0.972 147 Q CA 1.568 57.387 55.803 0.026 0.000 0.847 147 Q CB -0.369 28.379 28.738 0.016 0.000 0.903 147 Q HN 0.676 nan 8.270 nan 0.000 0.433 148 A N 1.886 124.733 122.820 0.045 0.000 1.897 148 A HA -0.200 4.119 4.320 -0.001 0.000 0.215 148 A C 2.087 179.706 177.584 0.059 0.000 1.181 148 A CA 1.482 53.547 52.037 0.047 0.000 0.620 148 A CB -0.521 18.508 19.000 0.049 0.000 0.821 148 A HN 0.365 nan 8.150 nan 0.000 0.443 149 R N -0.231 120.317 120.500 0.080 0.000 2.096 149 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 149 R C 1.953 178.289 176.300 0.060 0.000 1.127 149 R CA 1.847 57.998 56.100 0.085 0.000 0.968 149 R CB -0.516 29.851 30.300 0.112 0.000 0.861 149 R HN 0.589 nan 8.270 nan 0.000 0.440 150 Q N 0.205 120.034 119.800 0.048 0.000 2.119 150 Q HA -0.072 4.267 4.340 -0.001 0.000 0.201 150 Q C 2.270 178.289 176.000 0.031 0.000 0.972 150 Q CA 1.445 57.269 55.803 0.036 0.000 0.847 150 Q CB -0.061 28.694 28.738 0.029 0.000 0.903 150 Q HN 0.377 nan 8.270 nan 0.000 0.433 151 R N 0.636 121.155 120.500 0.031 0.000 2.096 151 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 151 R C 2.025 178.341 176.300 0.026 0.000 1.127 151 R CA 1.455 57.571 56.100 0.025 0.000 0.968 151 R CB -0.104 30.210 30.300 0.024 0.000 0.861 151 R HN 0.407 nan 8.270 nan 0.000 0.440 152 I N -4.563 116.026 120.570 0.033 0.000 4.018 152 I HA 0.405 4.574 4.170 -0.001 0.000 0.337 152 I C 0.770 176.907 176.117 0.034 0.000 1.327 152 I CA 0.444 61.764 61.300 0.032 0.000 1.100 152 I CB 1.054 39.075 38.000 0.036 0.000 1.025 152 I HN 0.170 nan 8.210 nan 0.000 0.396 153 G N 1.655 110.476 108.800 0.035 0.000 2.143 153 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.249 153 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.249 153 G C 0.335 175.259 174.900 0.040 0.000 0.981 153 G CA 0.369 45.489 45.100 0.033 0.000 0.665 153 G HN 0.626 nan 8.290 nan 0.000 0.528 154 S N -0.248 115.483 115.700 0.052 0.000 2.564 154 S HA 0.443 4.912 4.470 -0.001 0.000 0.278 154 S C 0.958 175.596 174.600 0.063 0.000 1.333 154 S CA 0.208 58.446 58.200 0.064 0.000 1.048 154 S CB 0.725 63.979 63.200 0.089 0.000 0.900 154 S HN 0.177 nan 8.310 nan 0.000 0.505 155 D N 3.110 123.546 120.400 0.059 0.000 2.339 155 D HA 0.128 4.767 4.640 -0.001 0.000 0.217 155 D C 0.630 176.964 176.300 0.056 0.000 1.050 155 D CA 0.007 54.037 54.000 0.050 0.000 0.856 155 D CB -0.214 40.609 40.800 0.040 0.000 0.922 155 D HN 0.609 nan 8.370 nan 0.000 0.518 156 I N 1.476 122.100 120.570 0.090 0.000 2.906 156 I HA -0.168 4.001 4.170 -0.001 0.000 0.302 156 I C -0.140 175.994 176.117 0.028 0.000 1.220 156 I CA 0.179 61.548 61.300 0.116 0.000 1.441 156 I CB 0.676 38.836 38.000 0.267 0.000 1.336 156 I HN -0.328 nan 8.210 nan 0.000 0.565 157 V N 8.588 128.482 119.914 -0.033 0.000 2.455 157 V HA 0.101 4.221 4.120 -0.001 0.000 0.273 157 V C 0.098 176.006 176.094 -0.311 0.000 1.045 157 V CA -0.447 61.786 62.300 -0.113 0.000 0.976 157 V CB 1.093 32.871 31.823 -0.074 0.000 0.993 157 V HN 0.428 nan 8.190 nan 0.000 0.475 158 V N 7.468 127.199 119.914 -0.305 0.000 2.348 158 V HA 0.377 4.497 4.120 -0.001 0.000 0.270 158 V C 0.126 176.086 176.094 -0.224 0.000 1.037 158 V CA -0.217 61.819 62.300 -0.438 0.000 0.872 158 V CB 1.029 32.699 31.823 -0.255 0.000 1.002 158 V HN 0.636 nan 8.190 nan 0.000 0.464 159 I N 4.522 124.970 120.570 -0.202 0.000 2.312 159 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 159 I C 0.748 176.931 176.117 0.110 0.000 1.008 159 I CA -0.397 60.888 61.300 -0.025 0.000 1.226 159 I CB 1.430 39.475 38.000 0.074 0.000 1.371 159 I HN 0.623 nan 8.210 nan 0.000 0.468 160 A N 7.433 130.338 122.820 0.142 0.000 2.410 160 A HA 0.326 4.646 4.320 -0.001 0.000 0.292 160 A C 0.223 177.970 177.584 0.271 0.000 1.232 160 A CA -0.248 51.956 52.037 0.277 0.000 0.893 160 A CB 0.022 19.269 19.000 0.411 0.000 1.131 160 A HN 0.826 nan 8.150 nan 0.000 0.530 161 R N 1.906 122.522 120.500 0.194 0.000 2.428 161 R HA 0.535 4.875 4.340 -0.001 0.000 0.294 161 R C -0.543 175.659 176.300 -0.163 0.000 1.000 161 R CA -0.067 55.948 56.100 -0.143 0.000 0.960 161 R CB 1.095 31.088 30.300 -0.511 0.000 1.076 161 R HN 0.588 nan 8.270 nan 0.000 0.475 162 T N 1.433 115.839 114.554 -0.246 0.000 2.861 162 T HA 0.240 4.589 4.350 -0.001 0.000 0.287 162 T C -0.605 173.940 174.700 -0.257 0.000 1.003 162 T CA -0.681 61.242 62.100 -0.294 0.000 0.977 162 T CB 1.171 69.900 68.868 -0.232 0.000 0.996 162 T HN 0.657 nan 8.240 nan 0.000 0.448 163 D N 2.720 122.979 120.400 -0.236 0.000 2.525 163 D HA 0.099 4.739 4.640 -0.001 0.000 0.229 163 D C 1.322 177.569 176.300 -0.089 0.000 1.202 163 D CA 0.086 53.992 54.000 -0.158 0.000 0.828 163 D CB 0.637 41.350 40.800 -0.146 0.000 1.008 163 D HN 0.608 nan 8.370 nan 0.000 0.493 164 S N -0.262 115.395 115.700 -0.072 0.000 2.548 164 S HA -0.036 4.434 4.470 -0.001 0.000 0.215 164 S C 1.838 176.463 174.600 0.041 0.000 0.976 164 S CA -0.234 57.980 58.200 0.023 0.000 0.908 164 S CB 0.220 63.428 63.200 0.012 0.000 0.781 164 S HN 0.142 nan 8.310 nan 0.000 0.519 165 L N 1.987 123.217 121.223 0.011 0.000 1.989 165 L HA -0.096 4.243 4.340 -0.001 0.000 0.211 165 L C 2.723 179.613 176.870 0.033 0.000 1.071 165 L CA 2.180 57.045 54.840 0.041 0.000 0.749 165 L CB -1.000 41.094 42.059 0.059 0.000 0.890 165 L HN 0.399 nan 8.230 nan 0.000 0.431 166 Q N -1.419 118.384 119.800 0.004 0.000 2.030 166 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 166 Q C 1.925 177.894 176.000 -0.051 0.000 0.986 166 Q CA 2.953 58.745 55.803 -0.017 0.000 0.843 166 Q CB -0.157 28.563 28.738 -0.029 0.000 0.904 166 Q HN 0.668 nan 8.270 nan 0.000 0.420 167 T N -1.289 113.205 114.554 -0.100 0.000 2.732 167 T HA -0.116 4.233 4.350 -0.001 0.000 0.261 167 T C 1.098 175.621 174.700 -0.294 0.000 1.040 167 T CA 1.746 63.702 62.100 -0.239 0.000 1.145 167 T CB -0.297 68.327 68.868 -0.406 0.000 0.866 167 T HN 0.456 nan 8.240 nan 0.000 0.427 168 H N 0.055 119.114 119.070 -0.019 0.000 2.750 168 H HA 0.485 5.040 4.556 -0.001 0.000 0.263 168 H C 1.202 176.529 175.328 -0.001 0.000 0.964 168 H CA 0.192 56.231 56.048 -0.016 0.000 1.205 168 H CB 0.592 30.336 29.762 -0.031 0.000 1.454 168 H HN 0.583 nan 8.280 nan 0.000 0.503 169 G N -0.144 108.722 108.800 0.111 0.000 2.712 169 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.683 169 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.683 169 G C 0.039 175.008 174.900 0.114 0.000 1.320 169 G CA -0.092 45.072 45.100 0.107 0.000 0.847 169 G HN 0.230 nan 8.290 nan 0.000 0.553 170 Y N 0.503 120.823 120.300 0.033 0.000 1.993 170 Y HA -0.179 4.370 4.550 -0.001 0.000 0.267 170 Y C 2.876 178.795 175.900 0.031 0.000 1.155 170 Y CA 3.042 61.162 58.100 0.033 0.000 1.105 170 Y CB -0.321 38.156 38.460 0.029 0.000 0.960 170 Y HN 0.740 nan 8.280 nan 0.000 0.486 171 E N -0.706 119.486 120.200 -0.012 0.000 2.160 171 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 171 E C 2.044 178.568 176.600 -0.126 0.000 0.991 171 E CA 1.315 57.657 56.400 -0.097 0.000 0.810 171 E CB -0.124 29.610 29.700 0.057 0.000 0.742 171 E HN 0.488 nan 8.360 nan 0.000 0.466 172 E N 0.567 120.722 120.200 -0.075 0.000 2.072 172 E HA -0.097 4.253 4.350 -0.001 0.000 0.190 172 E C 1.943 178.474 176.600 -0.114 0.000 0.982 172 E CA 1.291 57.642 56.400 -0.081 0.000 0.803 172 E CB -0.102 29.569 29.700 -0.049 0.000 0.755 172 E HN -0.032 nan 8.360 nan 0.000 0.453 173 S N -0.249 115.375 115.700 -0.127 0.000 2.359 173 S HA -0.189 4.280 4.470 -0.001 0.000 0.223 173 S C 2.014 176.513 174.600 -0.168 0.000 1.039 173 S CA 1.569 59.683 58.200 -0.143 0.000 1.042 173 S CB -0.561 62.547 63.200 -0.154 0.000 0.915 173 S HN 0.222 nan 8.310 nan 0.000 0.439 174 V N 2.032 121.763 119.914 -0.304 0.000 2.407 174 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 174 V C 2.602 178.625 176.094 -0.118 0.000 1.055 174 V CA 1.560 63.724 62.300 -0.227 0.000 1.049 174 V CB -1.352 30.265 31.823 -0.343 0.000 0.662 174 V HN 0.546 nan 8.190 nan 0.000 0.455 175 A N 0.112 122.864 122.820 -0.114 0.000 1.902 175 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 175 A C 2.411 179.967 177.584 -0.047 0.000 1.181 175 A CA 1.916 53.907 52.037 -0.076 0.000 0.623 175 A CB -0.490 18.466 19.000 -0.072 0.000 0.818 175 A HN 0.491 nan 8.150 nan 0.000 0.443 176 R N -0.690 119.792 120.500 -0.030 0.000 2.096 176 R HA 0.006 4.345 4.340 -0.001 0.000 0.235 176 R C 2.054 178.438 176.300 0.139 0.000 1.127 176 R CA 1.329 57.461 56.100 0.052 0.000 0.968 176 R CB -0.415 29.885 30.300 -0.000 0.000 0.861 176 R HN 0.513 nan 8.270 nan 0.000 0.440 177 L N -0.039 121.246 121.223 0.104 0.000 2.056 177 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 177 L C 2.578 179.422 176.870 -0.042 0.000 1.078 177 L CA 1.278 56.231 54.840 0.187 0.000 0.749 177 L CB -0.334 41.885 42.059 0.266 0.000 0.901 177 L HN 0.177 nan 8.230 nan 0.000 0.433 178 R N -0.125 120.310 120.500 -0.109 0.000 2.081 178 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 178 R C 2.396 178.566 176.300 -0.217 0.000 1.131 178 R CA 1.397 57.359 56.100 -0.229 0.000 0.960 178 R CB -0.433 29.778 30.300 -0.149 0.000 0.856 178 R HN 0.343 nan 8.270 nan 0.000 0.436 179 A N 1.044 123.799 122.820 -0.107 0.000 1.933 179 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 179 A C 2.319 179.837 177.584 -0.109 0.000 1.175 179 A CA 1.735 53.720 52.037 -0.086 0.000 0.628 179 A CB -0.496 18.490 19.000 -0.025 0.000 0.814 179 A HN 0.419 nan 8.150 nan 0.000 0.444 180 A N -0.430 122.345 122.820 -0.076 0.000 1.898 180 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 180 A C 2.230 179.762 177.584 -0.087 0.000 1.181 180 A CA 1.558 53.555 52.037 -0.068 0.000 0.620 180 A CB -0.502 18.565 19.000 0.112 0.000 0.819 180 A HN 0.543 nan 8.150 nan 0.000 0.442 181 R N -0.161 120.119 120.500 -0.366 0.000 2.094 181 R HA -0.197 4.142 4.340 -0.001 0.000 0.239 181 R C 1.346 177.435 176.300 -0.352 0.000 1.137 181 R CA 2.048 57.736 56.100 -0.686 0.000 0.943 181 R CB -0.406 29.017 30.300 -1.462 0.000 0.850 181 R HN 0.444 nan 8.270 nan 0.000 0.433 182 D N -0.116 120.112 120.400 -0.287 0.000 2.218 182 D HA -0.120 4.520 4.640 -0.001 0.000 0.204 182 D C 1.400 177.631 176.300 -0.114 0.000 0.976 182 D CA 1.348 55.241 54.000 -0.178 0.000 0.853 182 D CB -0.060 40.649 40.800 -0.151 0.000 0.939 182 D HN 0.417 nan 8.370 nan 0.000 0.481 183 A N -0.486 122.271 122.820 -0.105 0.000 2.208 183 A HA 0.414 4.734 4.320 -0.001 0.000 0.209 183 A C 1.728 179.287 177.584 -0.042 0.000 1.161 183 A CA 1.117 53.110 52.037 -0.074 0.000 0.782 183 A CB 0.115 19.059 19.000 -0.094 0.000 0.816 183 A HN 0.259 nan 8.150 nan 0.000 0.477 184 G N -2.243 106.541 108.800 -0.027 0.000 2.159 184 G HA2 0.205 4.165 3.960 -0.001 0.000 0.170 184 G HA3 0.205 4.165 3.960 -0.001 0.000 0.170 184 G C 0.372 175.328 174.900 0.092 0.000 1.007 184 G CA 0.039 45.152 45.100 0.021 0.000 0.672 184 G HN 1.422 nan 8.290 nan 0.000 0.507 185 A N 0.225 123.137 122.820 0.154 0.000 2.483 185 A HA 0.507 4.827 4.320 -0.001 0.000 0.238 185 A C 1.181 179.007 177.584 0.404 0.000 1.070 185 A CA 0.980 53.168 52.037 0.251 0.000 0.770 185 A CB 0.301 19.533 19.000 0.387 0.000 1.008 185 A HN 0.246 nan 8.150 nan 0.000 0.497 186 D N -0.112 120.386 120.400 0.162 0.000 2.301 186 D HA 0.143 4.782 4.640 -0.001 0.000 0.206 186 D C -0.014 176.094 176.300 -0.320 0.000 0.979 186 D CA 1.041 55.077 54.000 0.060 0.000 0.874 186 D CB 0.323 41.108 40.800 -0.025 0.000 0.968 186 D HN 0.244 nan 8.370 nan 0.000 0.510 187 V N 0.169 119.786 119.914 -0.495 0.000 2.925 187 V HA 0.602 4.721 4.120 -0.001 0.000 0.311 187 V C 0.255 175.733 176.094 -1.028 0.000 1.104 187 V CA -1.172 60.617 62.300 -0.851 0.000 0.954 187 V CB 2.162 33.738 31.823 -0.411 0.000 1.022 187 V HN 0.043 nan 8.190 nan 0.000 0.427 188 G N 1.500 109.515 108.800 -1.308 0.000 2.410 188 G HA2 0.683 4.642 3.960 -0.001 0.000 0.330 188 G HA3 0.683 4.642 3.960 -0.001 0.000 0.330 188 G C -1.541 173.316 174.900 -0.072 0.000 1.142 188 G CA -0.282 44.472 45.100 -0.576 0.000 0.902 188 G HN 0.529 nan 8.290 nan 0.000 0.491 189 F N 2.863 122.767 119.950 -0.077 0.000 3.034 189 F HA 0.354 4.880 4.527 -0.001 0.000 0.371 189 F C -1.156 174.626 175.800 -0.031 0.000 1.233 189 F CA -1.813 56.136 58.000 -0.085 0.000 1.134 189 F CB 1.012 39.926 39.000 -0.144 0.000 1.495 189 F HN 0.308 nan 8.300 nan 0.000 0.563 190 L N 5.191 126.608 121.223 0.324 0.000 2.312 190 L HA 0.263 4.603 4.340 -0.001 0.000 0.287 190 L C 0.013 176.991 176.870 0.180 0.000 1.091 190 L CA -0.360 54.585 54.840 0.175 0.000 0.846 190 L CB 0.518 42.685 42.059 0.180 0.000 1.219 190 L HN 0.591 nan 8.230 nan 0.000 0.439 191 E N 3.782 123.987 120.200 0.008 0.000 2.324 191 E HA 0.338 4.687 4.350 -0.001 0.000 0.271 191 E C 0.740 177.353 176.600 0.021 0.000 1.028 191 E CA 0.774 57.169 56.400 -0.010 0.000 0.890 191 E CB 0.647 30.200 29.700 -0.244 0.000 1.004 191 E HN 0.747 nan 8.360 nan 0.000 0.431 192 G N 4.526 113.352 108.800 0.043 0.000 2.130 192 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.216 192 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.216 192 G C 0.292 175.219 174.900 0.044 0.000 0.999 192 G CA -0.152 44.963 45.100 0.025 0.000 0.686 192 G HN 0.596 nan 8.290 nan 0.000 0.515 193 I N 1.665 122.276 120.570 0.068 0.000 2.906 193 I HA -0.010 4.159 4.170 -0.001 0.000 0.301 193 I C 2.055 178.206 176.117 0.057 0.000 1.221 193 I CA 1.559 62.914 61.300 0.093 0.000 1.435 193 I CB 0.674 38.747 38.000 0.121 0.000 1.345 193 I HN 0.384 nan 8.210 nan 0.000 0.558 194 T N 0.432 115.019 114.554 0.056 0.000 3.044 194 T HA 0.152 4.501 4.350 -0.001 0.000 0.250 194 T C 0.463 175.176 174.700 0.022 0.000 1.081 194 T CA 0.263 62.382 62.100 0.032 0.000 1.040 194 T CB 0.069 68.954 68.868 0.028 0.000 0.962 194 T HN 0.690 nan 8.240 nan 0.000 0.506 195 S N -0.754 114.962 115.700 0.027 0.000 2.615 195 S HA 0.548 5.018 4.470 -0.001 0.000 0.269 195 S C 0.298 174.920 174.600 0.036 0.000 1.161 195 S CA -1.192 57.020 58.200 0.019 0.000 0.817 195 S CB 1.991 65.192 63.200 0.001 0.000 1.131 195 S HN 0.047 nan 8.310 nan 0.000 0.467 196 R N 0.820 121.340 120.500 0.033 0.000 2.083 196 R HA -0.096 4.244 4.340 -0.001 0.000 0.237 196 R C 2.253 178.573 176.300 0.033 0.000 1.137 196 R CA 1.954 58.082 56.100 0.047 0.000 0.951 196 R CB -0.515 29.807 30.300 0.037 0.000 0.851 196 R HN 0.900 nan 8.270 nan 0.000 0.434 197 E N 0.543 120.745 120.200 0.003 0.000 2.147 197 E HA -0.295 4.055 4.350 -0.001 0.000 0.199 197 E C 1.938 178.509 176.600 -0.048 0.000 1.005 197 E CA 1.633 58.018 56.400 -0.024 0.000 0.810 197 E CB -0.049 29.627 29.700 -0.040 0.000 0.736 197 E HN 0.302 nan 8.360 nan 0.000 0.460 198 M N -0.265 119.309 119.600 -0.044 0.000 2.236 198 M HA -0.042 4.437 4.480 -0.001 0.000 0.266 198 M C 2.194 178.527 176.300 0.054 0.000 1.070 198 M CA 1.389 56.649 55.300 -0.066 0.000 1.137 198 M CB 0.000 32.575 32.600 -0.041 0.000 1.378 198 M HN 0.225 nan 8.290 nan 0.000 0.426 199 A N 1.201 124.090 122.820 0.115 0.000 1.908 199 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 199 A C 2.094 179.703 177.584 0.042 0.000 1.181 199 A CA 1.824 53.992 52.037 0.218 0.000 0.627 199 A CB -0.655 18.543 19.000 0.331 0.000 0.818 199 A HN 0.602 nan 8.150 nan 0.000 0.445 200 R N -1.318 119.186 120.500 0.007 0.000 2.090 200 R HA -0.102 4.238 4.340 -0.001 0.000 0.228 200 R C 2.427 178.705 176.300 -0.038 0.000 1.110 200 R CA 1.339 57.411 56.100 -0.047 0.000 0.973 200 R CB -0.315 29.968 30.300 -0.028 0.000 0.869 200 R HN 0.598 nan 8.270 nan 0.000 0.440 201 Q N 1.178 120.964 119.800 -0.023 0.000 2.050 201 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 201 Q C 2.043 178.102 176.000 0.098 0.000 0.980 201 Q CA 1.532 57.333 55.803 -0.004 0.000 0.840 201 Q CB -0.419 28.249 28.738 -0.117 0.000 0.898 201 Q HN 0.164 nan 8.270 nan 0.000 0.424 202 V N -0.195 119.819 119.914 0.166 0.000 2.407 202 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 202 V C 2.025 178.160 176.094 0.068 0.000 1.055 202 V CA 1.679 64.113 62.300 0.222 0.000 1.049 202 V CB -0.297 31.693 31.823 0.279 0.000 0.662 202 V HN 0.467 nan 8.190 nan 0.000 0.455 203 I N -0.331 120.195 120.570 -0.074 0.000 2.208 203 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 203 I C 2.564 178.656 176.117 -0.043 0.000 1.097 203 I CA 1.846 63.058 61.300 -0.147 0.000 1.363 203 I CB -0.347 37.464 38.000 -0.316 0.000 1.051 203 I HN 0.339 nan 8.210 nan 0.000 0.413 204 Q N 0.608 120.397 119.800 -0.018 0.000 2.050 204 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 204 Q C 1.721 177.743 176.000 0.038 0.000 0.980 204 Q CA 1.823 57.632 55.803 0.010 0.000 0.840 204 Q CB -0.203 28.540 28.738 0.009 0.000 0.898 204 Q HN 0.427 nan 8.270 nan 0.000 0.424 205 D N -0.907 119.535 120.400 0.070 0.000 2.183 205 D HA -0.042 4.597 4.640 -0.001 0.000 0.203 205 D C 0.260 176.597 176.300 0.062 0.000 0.969 205 D CA 0.735 54.781 54.000 0.077 0.000 0.842 205 D CB 0.215 41.091 40.800 0.127 0.000 0.957 205 D HN 0.240 nan 8.370 nan 0.000 0.484 206 L N 0.737 122.014 121.223 0.090 0.000 3.084 206 L HA 0.369 4.708 4.340 -0.001 0.000 0.238 206 L C 0.137 177.087 176.870 0.133 0.000 1.327 206 L CA -0.562 54.356 54.840 0.131 0.000 1.094 206 L CB 0.476 42.691 42.059 0.259 0.000 1.477 206 L HN -0.173 nan 8.230 nan 0.000 0.514 207 A N -0.313 122.551 122.820 0.073 0.000 2.450 207 A HA 0.506 4.825 4.320 -0.001 0.000 0.255 207 A C 1.407 179.036 177.584 0.076 0.000 1.096 207 A CA 0.711 52.782 52.037 0.056 0.000 0.778 207 A CB 0.198 19.215 19.000 0.028 0.000 1.031 207 A HN 0.730 nan 8.150 nan 0.000 0.494 208 G N 0.390 109.241 108.800 0.085 0.000 2.225 208 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 208 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 208 G C -0.055 174.962 174.900 0.194 0.000 0.988 208 G CA 0.530 45.693 45.100 0.105 0.000 0.625 208 G HN 1.327 nan 8.290 nan 0.000 0.527 209 W N 3.049 124.347 121.300 -0.003 0.000 2.376 209 W HA 0.679 5.339 4.660 -0.000 0.000 0.312 209 W C -2.238 174.286 176.519 0.009 0.000 1.060 209 W CA -2.962 54.385 57.345 0.003 0.000 1.221 209 W CB 1.084 30.547 29.460 0.005 0.000 1.281 209 W HN -0.004 nan 8.180 nan 0.000 0.456 210 P HA 0.063 nan 4.420 nan 0.000 0.264 210 P C -0.780 176.320 177.300 -0.333 0.000 1.183 210 P CA 0.507 63.488 63.100 -0.199 0.000 0.763 210 P CB 0.493 32.073 31.700 -0.200 0.000 0.807 211 L N 2.842 123.988 121.223 -0.128 0.000 2.362 211 L HA 0.491 4.831 4.340 -0.001 0.000 0.271 211 L C 0.011 176.914 176.870 0.054 0.000 1.002 211 L CA -1.081 53.731 54.840 -0.048 0.000 0.818 211 L CB 1.905 44.010 42.059 0.077 0.000 1.298 211 L HN 0.259 nan 8.230 nan 0.000 0.420 212 L N 3.529 124.701 121.223 -0.086 0.000 2.264 212 L HA 0.392 4.732 4.340 -0.001 0.000 0.289 212 L C -0.715 175.913 176.870 -0.403 0.000 1.044 212 L CA -0.656 53.999 54.840 -0.308 0.000 0.807 212 L CB 1.371 43.075 42.059 -0.592 0.000 1.192 212 L HN 0.433 nan 8.230 nan 0.000 0.425 213 L N 5.730 126.558 121.223 -0.657 0.000 2.260 213 L HA 0.353 4.693 4.340 -0.001 0.000 0.289 213 L C -0.223 176.227 176.870 -0.700 0.000 1.057 213 L CA 0.064 54.382 54.840 -0.870 0.000 0.811 213 L CB 0.829 42.081 42.059 -1.346 0.000 1.184 213 L HN 0.579 nan 8.230 nan 0.000 0.429 214 N N 5.088 123.463 118.700 -0.542 0.000 2.402 214 N HA 0.166 4.905 4.740 -0.001 0.000 0.252 214 N C -0.693 174.631 175.510 -0.310 0.000 1.118 214 N CA -0.170 52.622 53.050 -0.430 0.000 0.945 214 N CB 0.467 38.858 38.487 -0.159 0.000 1.147 214 N HN 0.574 nan 8.380 nan 0.000 0.495 215 M N 5.350 124.725 119.600 -0.376 0.000 2.495 215 M HA 0.311 4.791 4.480 -0.001 0.000 0.346 215 M C -1.609 174.664 176.300 -0.045 0.000 1.251 215 M CA -0.793 54.373 55.300 -0.223 0.000 1.249 215 M CB 0.196 32.625 32.600 -0.284 0.000 1.229 215 M HN 0.102 nan 8.290 nan 0.000 0.450 216 V N 4.486 124.373 119.914 -0.044 0.000 2.350 216 V HA 0.349 4.468 4.120 -0.001 0.000 0.276 216 V C 0.331 176.366 176.094 -0.097 0.000 1.028 216 V CA -0.825 61.464 62.300 -0.019 0.000 0.860 216 V CB 0.927 32.727 31.823 -0.038 0.000 0.990 216 V HN 0.670 nan 8.190 nan 0.000 0.453 217 E N 3.466 123.574 120.200 -0.154 0.000 2.410 217 E HA 0.203 4.553 4.350 -0.001 0.000 0.255 217 E C 0.487 176.827 176.600 -0.434 0.000 1.194 217 E CA -0.230 55.922 56.400 -0.413 0.000 0.955 217 E CB 0.093 29.385 29.700 -0.680 0.000 0.988 217 E HN 0.832 nan 8.360 nan 0.000 0.461 218 H N -1.603 117.450 119.070 -0.028 0.000 2.921 218 H HA -0.188 4.367 4.556 -0.001 0.000 0.281 218 H C 0.491 175.788 175.328 -0.052 0.000 1.165 218 H CA 0.655 56.681 56.048 -0.038 0.000 1.151 218 H CB -1.929 27.807 29.762 -0.043 0.000 1.311 218 H HN 0.650 nan 8.280 nan 0.000 0.361 219 G N -0.452 108.335 108.800 -0.021 0.000 3.075 219 G HA2 0.549 4.508 3.960 -0.001 0.000 0.156 219 G HA3 0.549 4.508 3.960 -0.001 0.000 0.156 219 G C 1.117 176.008 174.900 -0.014 0.000 1.403 219 G CA 0.144 45.229 45.100 -0.024 0.000 1.033 219 G HN 0.305 nan 8.290 nan 0.000 0.589 220 A N -1.103 121.707 122.820 -0.016 0.000 2.067 220 A HA 0.305 4.625 4.320 -0.001 0.000 0.217 220 A C 1.254 178.835 177.584 -0.005 0.000 1.156 220 A CA 1.193 53.227 52.037 -0.006 0.000 0.683 220 A CB -0.446 18.553 19.000 -0.002 0.000 0.808 220 A HN 0.423 nan 8.150 nan 0.000 0.455 221 T N 2.958 117.502 114.554 -0.018 0.000 2.806 221 T HA 0.462 4.811 4.350 -0.001 0.000 0.290 221 T C -2.411 172.272 174.700 -0.028 0.000 0.966 221 T CA -1.108 60.980 62.100 -0.020 0.000 1.060 221 T CB 1.385 70.229 68.868 -0.040 0.000 0.927 221 T HN 0.230 nan 8.240 nan 0.000 0.485 222 P HA 0.176 nan 4.420 nan 0.000 0.273 222 P C -0.559 176.728 177.300 -0.022 0.000 1.250 222 P CA -0.537 62.556 63.100 -0.011 0.000 0.793 222 P CB 0.480 32.184 31.700 0.006 0.000 1.011 223 S N 0.678 116.366 115.700 -0.021 0.000 2.448 223 S HA 0.328 4.798 4.470 -0.001 0.000 0.279 223 S C 0.359 174.968 174.600 0.016 0.000 1.195 223 S CA -0.190 58.001 58.200 -0.015 0.000 1.051 223 S CB -0.742 62.442 63.200 -0.025 0.000 0.948 223 S HN 0.227 nan 8.310 nan 0.000 0.493 224 I N 3.170 123.757 120.570 0.029 0.000 2.439 224 I HA 0.241 4.410 4.170 -0.001 0.000 0.285 224 I C 0.570 176.744 176.117 0.096 0.000 1.021 224 I CA -0.449 60.876 61.300 0.042 0.000 1.091 224 I CB 1.863 39.872 38.000 0.016 0.000 1.242 224 I HN 0.591 nan 8.210 nan 0.000 0.439 225 S N 4.579 120.343 115.700 0.106 0.000 2.608 225 S HA 0.406 4.875 4.470 -0.001 0.000 0.261 225 S C 1.384 176.099 174.600 0.193 0.000 1.314 225 S CA 0.018 58.314 58.200 0.161 0.000 0.992 225 S CB 1.485 64.742 63.200 0.095 0.000 0.935 225 S HN 0.708 nan 8.310 nan 0.000 0.564 226 A N 1.259 124.256 122.820 0.295 0.000 1.933 226 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 226 A C 2.375 179.982 177.584 0.038 0.000 1.175 226 A CA 1.824 54.077 52.037 0.360 0.000 0.628 226 A CB -1.661 17.633 19.000 0.490 0.000 0.814 226 A HN 1.323 nan 8.150 nan 0.000 0.444 227 A N -0.741 122.084 122.820 0.008 0.000 1.929 227 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 227 A C 2.004 179.518 177.584 -0.118 0.000 1.176 227 A CA 1.545 53.523 52.037 -0.097 0.000 0.628 227 A CB -0.455 18.528 19.000 -0.029 0.000 0.816 227 A HN 0.625 nan 8.150 nan 0.000 0.444 228 E N -0.080 120.097 120.200 -0.038 0.000 2.051 228 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 228 E C 2.225 178.825 176.600 0.000 0.000 0.991 228 E CA 1.015 57.407 56.400 -0.013 0.000 0.799 228 E CB -0.236 29.481 29.700 0.028 0.000 0.748 228 E HN 0.541 nan 8.360 nan 0.000 0.449 229 A N 1.575 124.416 122.820 0.035 0.000 1.908 229 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 229 A C 2.089 179.692 177.584 0.031 0.000 1.181 229 A CA 1.935 54.083 52.037 0.185 0.000 0.627 229 A CB -0.532 18.587 19.000 0.198 0.000 0.818 229 A HN 0.191 nan 8.150 nan 0.000 0.445 230 K N -0.245 119.834 120.400 -0.537 0.000 2.025 230 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 230 K C 1.880 178.316 176.600 -0.273 0.000 1.049 230 K CA 1.675 57.461 56.287 -0.835 0.000 0.933 230 K CB -0.206 31.452 32.500 -1.403 0.000 0.714 230 K HN 0.613 nan 8.250 nan 0.000 0.438 231 E N 0.354 120.443 120.200 -0.186 0.000 2.110 231 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 231 E C 2.082 178.650 176.600 -0.054 0.000 0.988 231 E CA 1.411 57.755 56.400 -0.093 0.000 0.804 231 E CB -0.066 29.592 29.700 -0.070 0.000 0.745 231 E HN 0.345 nan 8.360 nan 0.000 0.458 232 M N -1.044 118.541 119.600 -0.025 0.000 2.149 232 M HA -0.110 4.369 4.480 -0.001 0.000 0.261 232 M C 1.461 177.697 176.300 -0.107 0.000 1.064 232 M CA 1.673 56.953 55.300 -0.034 0.000 1.102 232 M CB 0.109 32.736 32.600 0.044 0.000 1.369 232 M HN 0.403 nan 8.290 nan 0.000 0.408 233 G N -0.975 107.779 108.800 -0.077 0.000 2.183 233 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.168 233 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.168 233 G C -0.055 174.806 174.900 -0.064 0.000 1.008 233 G CA -0.795 44.256 45.100 -0.082 0.000 0.677 233 G HN 0.293 nan 8.290 nan 0.000 0.498 234 F N 0.662 120.665 119.950 0.089 0.000 2.490 234 F HA 0.491 5.018 4.527 -0.001 0.000 0.336 234 F C 1.923 177.872 175.800 0.249 0.000 1.178 234 F CA -0.104 57.977 58.000 0.135 0.000 1.301 234 F CB 0.665 39.760 39.000 0.158 0.000 1.175 234 F HN -0.136 nan 8.300 nan 0.000 0.593 235 R N 1.349 122.020 120.500 0.285 0.000 2.250 235 R HA 0.358 4.697 4.340 -0.001 0.000 0.194 235 R C -0.267 175.908 176.300 -0.209 0.000 0.927 235 R CA 0.425 56.602 56.100 0.129 0.000 1.052 235 R CB 0.184 30.496 30.300 0.020 0.000 1.055 235 R HN 0.491 nan 8.270 nan 0.000 0.537 236 I N 0.811 121.212 120.570 -0.281 0.000 2.582 236 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 236 I C -0.779 175.023 176.117 -0.525 0.000 1.066 236 I CA -0.754 60.239 61.300 -0.512 0.000 1.053 236 I CB 2.980 40.755 38.000 -0.376 0.000 1.241 236 I HN -0.188 nan 8.210 nan 0.000 0.421 237 I N 6.881 127.059 120.570 -0.653 0.000 2.436 237 I HA 0.516 4.685 4.170 -0.001 0.000 0.289 237 I C -0.637 175.059 176.117 -0.701 0.000 1.010 237 I CA -0.713 60.207 61.300 -0.633 0.000 1.098 237 I CB 1.293 39.017 38.000 -0.459 0.000 1.266 237 I HN 0.520 nan 8.210 nan 0.000 0.434 238 I N 3.540 123.636 120.570 -0.790 0.000 2.525 238 I HA 0.502 4.671 4.170 -0.001 0.000 0.301 238 I C -1.558 174.120 176.117 -0.732 0.000 0.992 238 I CA -0.479 60.416 61.300 -0.674 0.000 1.162 238 I CB 1.851 39.315 38.000 -0.894 0.000 1.332 238 I HN 0.442 nan 8.210 nan 0.000 0.458 239 F N 4.370 124.245 119.950 -0.125 0.000 2.449 239 F HA 0.432 4.958 4.527 -0.001 0.000 0.344 239 F C -1.953 173.902 175.800 0.091 0.000 1.180 239 F CA -1.584 56.395 58.000 -0.035 0.000 1.209 239 F CB 0.834 39.812 39.000 -0.036 0.000 1.440 239 F HN 0.349 nan 8.300 nan 0.000 0.526 240 P HA -0.181 nan 4.420 nan 0.000 0.219 240 P C 1.229 178.758 177.300 0.382 0.000 1.146 240 P CA 1.324 64.673 63.100 0.416 0.000 0.808 240 P CB 0.043 31.994 31.700 0.419 0.000 0.779 241 F N -0.923 119.121 119.950 0.156 0.000 2.693 241 F HA 0.345 4.871 4.527 -0.001 0.000 0.303 241 F C 1.937 177.800 175.800 0.105 0.000 1.097 241 F CA -0.340 57.727 58.000 0.113 0.000 1.330 241 F CB -0.604 38.453 39.000 0.094 0.000 1.067 241 F HN -0.138 nan 8.300 nan 0.000 0.565 242 A N -0.360 122.568 122.820 0.181 0.000 2.015 242 A HA 0.056 4.376 4.320 -0.001 0.000 0.219 242 A C 2.272 179.878 177.584 0.036 0.000 1.163 242 A CA 1.738 53.831 52.037 0.094 0.000 0.646 242 A CB -0.634 18.389 19.000 0.038 0.000 0.806 242 A HN 0.318 nan 8.150 nan 0.000 0.448 243 A N -0.900 121.933 122.820 0.023 0.000 1.963 243 A HA 0.360 4.680 4.320 -0.001 0.000 0.207 243 A C 1.976 179.555 177.584 -0.008 0.000 1.243 243 A CA 0.545 52.613 52.037 0.051 0.000 0.728 243 A CB -0.359 18.721 19.000 0.134 0.000 0.895 243 A HN 0.340 nan 8.150 nan 0.000 0.467 244 L N -0.003 121.085 121.223 -0.225 0.000 2.012 244 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 244 L C 2.810 179.379 176.870 -0.502 0.000 1.073 244 L CA 1.423 55.935 54.840 -0.545 0.000 0.748 244 L CB -0.759 40.650 42.059 -1.084 0.000 0.891 244 L HN 0.474 nan 8.230 nan 0.000 0.431 245 G N 0.063 108.552 108.800 -0.520 0.000 2.453 245 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.215 245 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.215 245 G C -0.643 174.252 174.900 -0.008 0.000 1.201 245 G CA 0.744 45.788 45.100 -0.093 0.000 0.784 245 G HN 0.311 nan 8.290 nan 0.000 0.545 246 P HA -0.074 nan 4.420 nan 0.000 0.215 246 P C 2.285 179.590 177.300 0.009 0.000 1.157 246 P CA 2.092 65.204 63.100 0.020 0.000 0.874 246 P CB -0.197 31.520 31.700 0.028 0.000 0.790 247 A N -0.549 122.272 122.820 0.001 0.000 1.873 247 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 247 A C 2.390 179.974 177.584 0.000 0.000 1.193 247 A CA 2.353 54.402 52.037 0.020 0.000 0.629 247 A CB -1.808 17.233 19.000 0.069 0.000 0.826 247 A HN 0.030 nan 8.150 nan 0.000 0.447 248 V N -0.243 119.651 119.914 -0.034 0.000 2.233 248 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 248 V C 3.094 179.192 176.094 0.006 0.000 1.050 248 V CA 2.300 64.587 62.300 -0.021 0.000 1.010 248 V CB -1.352 30.452 31.823 -0.031 0.000 0.637 248 V HN 0.665 nan 8.190 nan 0.000 0.444 249 A N -0.242 122.588 122.820 0.018 0.000 1.902 249 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 249 A C 2.414 180.009 177.584 0.018 0.000 1.181 249 A CA 2.251 54.302 52.037 0.024 0.000 0.623 249 A CB -0.876 18.144 19.000 0.033 0.000 0.818 249 A HN 0.609 nan 8.150 nan 0.000 0.443 250 A N -0.535 122.294 122.820 0.016 0.000 1.902 250 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 250 A C 2.285 179.876 177.584 0.011 0.000 1.181 250 A CA 1.872 53.918 52.037 0.014 0.000 0.623 250 A CB -0.541 18.467 19.000 0.014 0.000 0.818 250 A HN 0.553 nan 8.150 nan 0.000 0.443 251 M N -1.321 118.286 119.600 0.012 0.000 2.077 251 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 251 M C 2.423 178.729 176.300 0.010 0.000 1.070 251 M CA 1.887 57.194 55.300 0.011 0.000 1.125 251 M CB -0.463 32.146 32.600 0.014 0.000 1.339 251 M HN 0.543 nan 8.290 nan 0.000 0.409 252 R N 1.051 121.557 120.500 0.011 0.000 2.115 252 R HA -0.254 4.085 4.340 -0.001 0.000 0.239 252 R C 1.989 178.294 176.300 0.010 0.000 1.133 252 R CA 2.374 58.480 56.100 0.011 0.000 0.935 252 R CB -0.536 29.771 30.300 0.013 0.000 0.853 252 R HN 0.437 nan 8.270 nan 0.000 0.433 253 E N -0.583 119.623 120.200 0.010 0.000 2.130 253 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 253 E C 1.637 178.241 176.600 0.006 0.000 0.998 253 E CA 1.407 57.813 56.400 0.009 0.000 0.806 253 E CB -0.086 29.619 29.700 0.010 0.000 0.738 253 E HN 0.577 nan 8.360 nan 0.000 0.459 254 A N 0.112 122.936 122.820 0.006 0.000 2.072 254 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 254 A C 1.990 179.577 177.584 0.004 0.000 1.156 254 A CA 0.467 52.507 52.037 0.004 0.000 0.701 254 A CB -0.053 18.949 19.000 0.003 0.000 0.816 254 A HN 0.203 nan 8.150 nan 0.000 0.458 255 M N -0.210 119.393 119.600 0.006 0.000 2.319 255 M HA -0.028 4.451 4.480 -0.001 0.000 0.265 255 M C 1.562 177.865 176.300 0.005 0.000 1.068 255 M CA 1.011 56.314 55.300 0.006 0.000 1.118 255 M CB -0.986 31.618 32.600 0.007 0.000 1.395 255 M HN 0.352 nan 8.290 nan 0.000 0.435 256 E N 0.311 120.514 120.200 0.005 0.000 2.076 256 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 256 E C 1.955 178.557 176.600 0.004 0.000 0.979 256 E CA 0.721 57.123 56.400 0.005 0.000 0.807 256 E CB -0.201 29.502 29.700 0.005 0.000 0.761 256 E HN 0.471 nan 8.360 nan 0.000 0.454 257 K N 0.774 121.176 120.400 0.003 0.000 2.001 257 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 257 K C 2.271 178.872 176.600 0.001 0.000 1.050 257 K CA 1.222 57.510 56.287 0.002 0.000 0.934 257 K CB -0.261 32.240 32.500 0.001 0.000 0.718 257 K HN -0.002 nan 8.250 nan 0.000 0.443 258 L N 1.907 123.131 121.223 0.001 0.000 2.013 258 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 258 L C 2.045 178.917 176.870 0.002 0.000 1.073 258 L CA 1.917 56.757 54.840 0.001 0.000 0.753 258 L CB -0.532 41.528 42.059 0.001 0.000 0.890 258 L HN 0.095 nan 8.230 nan 0.000 0.432 259 K N 0.103 120.504 120.400 0.003 0.000 2.113 259 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 259 K C 2.264 178.866 176.600 0.002 0.000 1.047 259 K CA 2.091 58.380 56.287 0.003 0.000 0.928 259 K CB -0.304 32.198 32.500 0.004 0.000 0.716 259 K HN 0.652 nan 8.250 nan 0.000 0.446 260 R N -0.477 120.024 120.500 0.002 0.000 2.123 260 R HA 0.038 4.378 4.340 -0.001 0.000 0.209 260 R C 1.127 177.427 176.300 0.001 0.000 1.078 260 R CA 0.929 57.030 56.100 0.002 0.000 1.028 260 R CB -0.187 30.114 30.300 0.002 0.000 0.939 260 R HN -0.119 nan 8.270 nan 0.000 0.463 261 D N 0.272 120.672 120.400 0.001 0.000 2.249 261 D HA 0.081 4.721 4.640 -0.001 0.000 0.205 261 D C 1.107 177.407 176.300 -0.000 0.000 0.962 261 D CA 1.660 55.660 54.000 -0.000 0.000 0.860 261 D CB 0.287 41.087 40.800 -0.001 0.000 0.955 261 D HN 0.587 nan 8.370 nan 0.000 0.505 262 G N 0.732 109.532 108.800 0.000 0.000 2.157 262 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 262 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 262 G C 0.279 175.178 174.900 -0.001 0.000 0.979 262 G CA 0.367 45.467 45.100 0.000 0.000 0.650 262 G HN 0.419 nan 8.290 nan 0.000 0.529 263 I N -0.955 119.614 120.570 -0.001 0.000 2.842 263 I HA 0.485 4.655 4.170 -0.001 0.000 0.297 263 I C -1.977 174.138 176.117 -0.003 0.000 1.380 263 I CA -2.213 59.086 61.300 -0.003 0.000 1.018 263 I CB 1.762 39.760 38.000 -0.003 0.000 1.311 263 I HN -0.089 nan 8.210 nan 0.000 0.439 264 P HA 0.046 nan 4.420 nan 0.000 0.216 264 P C 0.694 177.990 177.300 -0.006 0.000 1.150 264 P CA 1.719 64.816 63.100 -0.005 0.000 0.837 264 P CB 0.101 31.797 31.700 -0.007 0.000 0.786 265 G N -0.851 107.945 108.800 -0.008 0.000 2.246 265 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.273 265 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.273 265 G C -0.101 174.793 174.900 -0.009 0.000 1.055 265 G CA -0.232 44.863 45.100 -0.008 0.000 0.851 265 G HN 0.259 nan 8.290 nan 0.000 0.500 266 L N -0.140 121.075 121.223 -0.013 0.000 2.461 266 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 266 L C 0.733 177.593 176.870 -0.017 0.000 1.197 266 L CA -0.624 54.206 54.840 -0.016 0.000 0.836 266 L CB 0.223 42.269 42.059 -0.021 0.000 1.105 266 L HN 0.136 nan 8.230 nan 0.000 0.477 267 D N 1.487 121.876 120.400 -0.017 0.000 2.449 267 D HA -0.023 4.617 4.640 -0.001 0.000 0.236 267 D C 0.948 177.235 176.300 -0.023 0.000 1.149 267 D CA 0.163 54.153 54.000 -0.017 0.000 0.878 267 D CB 0.628 41.418 40.800 -0.016 0.000 1.198 267 D HN 0.399 nan 8.370 nan 0.000 0.446 268 K N 1.718 122.105 120.400 -0.021 0.000 2.281 268 K HA -0.212 4.107 4.320 -0.001 0.000 0.203 268 K C 1.986 178.568 176.600 -0.030 0.000 1.046 268 K CA 1.413 57.685 56.287 -0.024 0.000 0.938 268 K CB -0.138 32.350 32.500 -0.019 0.000 0.737 268 K HN 0.619 nan 8.250 nan 0.000 0.458 269 E N 1.251 121.434 120.200 -0.029 0.000 2.208 269 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 269 E C 1.340 177.911 176.600 -0.048 0.000 0.988 269 E CA 0.740 57.120 56.400 -0.034 0.000 0.828 269 E CB -0.586 29.098 29.700 -0.027 0.000 0.763 269 E HN 0.319 nan 8.360 nan 0.000 0.478 270 M N 2.928 122.499 119.600 -0.048 0.000 3.722 270 M HA 0.105 4.584 4.480 -0.001 0.000 0.183 270 M C 0.563 176.813 176.300 -0.084 0.000 1.485 270 M CA 0.197 55.459 55.300 -0.062 0.000 1.685 270 M CB -0.448 32.123 32.600 -0.048 0.000 1.198 270 M HN 0.361 nan 8.290 nan 0.000 0.494 271 T N -2.496 111.999 114.554 -0.099 0.000 2.726 271 T HA 0.218 4.567 4.350 -0.001 0.000 0.294 271 T C -1.587 172.983 174.700 -0.216 0.000 1.013 271 T CA -1.365 60.659 62.100 -0.126 0.000 0.996 271 T CB 0.295 69.097 68.868 -0.110 0.000 1.016 271 T HN 0.141 nan 8.240 nan 0.000 0.529 272 P HA -0.085 nan 4.420 nan 0.000 0.217 272 P C 1.748 178.515 177.300 -0.888 0.000 1.151 272 P CA 0.934 63.713 63.100 -0.535 0.000 0.828 272 P CB -0.066 31.425 31.700 -0.348 0.000 0.788 273 Q N -0.918 118.616 119.800 -0.444 0.000 2.297 273 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 273 Q C 1.999 177.879 176.000 -0.200 0.000 0.962 273 Q CA 0.914 56.562 55.803 -0.259 0.000 0.879 273 Q CB -1.054 27.651 28.738 -0.055 0.000 0.947 273 Q HN 0.310 nan 8.270 nan 0.000 0.462 274 M N 0.486 119.957 119.600 -0.215 0.000 2.254 274 M HA -0.031 4.449 4.480 -0.001 0.000 0.265 274 M C 1.935 178.150 176.300 -0.141 0.000 1.066 274 M CA 0.781 55.997 55.300 -0.140 0.000 1.123 274 M CB -0.018 32.519 32.600 -0.106 0.000 1.388 274 M HN 0.312 nan 8.290 nan 0.000 0.425 275 L N 0.009 121.073 121.223 -0.265 0.000 2.056 275 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 275 L C 1.990 178.890 176.870 0.050 0.000 1.078 275 L CA 1.648 56.398 54.840 -0.150 0.000 0.749 275 L CB -0.709 41.218 42.059 -0.219 0.000 0.901 275 L HN 0.282 nan 8.230 nan 0.000 0.433 276 F N -0.081 119.860 119.950 -0.015 0.000 2.171 276 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 276 F C 2.784 178.575 175.800 -0.015 0.000 1.090 276 F CA 0.453 58.444 58.000 -0.016 0.000 1.293 276 F CB -0.325 38.667 39.000 -0.013 0.000 1.013 276 F HN 0.071 nan 8.300 nan 0.000 0.486 277 R N 0.367 120.952 120.500 0.142 0.000 2.075 277 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 277 R C 2.172 178.502 176.300 0.050 0.000 1.126 277 R CA 1.243 57.386 56.100 0.073 0.000 0.963 277 R CB -0.716 29.603 30.300 0.032 0.000 0.858 277 R HN 0.154 nan 8.270 nan 0.000 0.435 278 V N 0.027 119.962 119.914 0.036 0.000 2.568 278 V HA -0.254 3.866 4.120 -0.001 0.000 0.253 278 V C 1.672 177.786 176.094 0.034 0.000 1.072 278 V CA 1.247 63.562 62.300 0.024 0.000 1.084 278 V CB -0.229 31.598 31.823 0.007 0.000 0.676 278 V HN 0.448 nan 8.190 nan 0.000 0.469 279 C N 0.718 120.058 119.300 0.066 0.000 2.589 279 C HA 0.537 4.996 4.460 -0.001 0.000 0.307 279 C C 1.763 176.779 174.990 0.043 0.000 1.328 279 C CA 0.002 59.055 59.018 0.060 0.000 1.742 279 C CB -1.201 26.600 27.740 0.102 0.000 2.037 279 C HN 0.816 nan 8.230 nan 0.000 0.592 280 G N 1.301 110.125 108.800 0.040 0.000 2.147 280 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 280 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 280 G C 0.764 175.678 174.900 0.023 0.000 1.005 280 G CA 0.547 45.661 45.100 0.023 0.000 0.713 280 G HN 0.523 nan 8.290 nan 0.000 0.515 281 L N 0.330 121.582 121.223 0.048 0.000 2.089 281 L HA -0.075 4.265 4.340 -0.001 0.000 0.213 281 L C 2.224 179.109 176.870 0.025 0.000 1.079 281 L CA 3.075 57.940 54.840 0.041 0.000 0.758 281 L CB -0.261 41.862 42.059 0.107 0.000 0.891 281 L HN 0.380 nan 8.230 nan 0.000 0.433 282 D N -0.847 119.570 120.400 0.029 0.000 2.144 282 D HA -0.172 4.468 4.640 -0.001 0.000 0.200 282 D C 1.977 178.283 176.300 0.009 0.000 0.978 282 D CA 1.260 55.271 54.000 0.019 0.000 0.833 282 D CB 0.111 40.923 40.800 0.020 0.000 0.961 282 D HN 0.436 nan 8.370 nan 0.000 0.470 283 E N 0.529 120.732 120.200 0.006 0.000 2.152 283 E HA -0.031 4.318 4.350 -0.001 0.000 0.192 283 E C 2.125 178.721 176.600 -0.007 0.000 0.983 283 E CA 0.410 56.810 56.400 -0.000 0.000 0.818 283 E CB -0.013 29.687 29.700 -0.001 0.000 0.758 283 E HN 0.008 nan 8.360 nan 0.000 0.467 284 S N -0.009 115.685 115.700 -0.010 0.000 2.423 284 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 284 S C 1.771 176.358 174.600 -0.022 0.000 1.014 284 S CA 1.002 59.189 58.200 -0.022 0.000 0.965 284 S CB -0.105 63.073 63.200 -0.036 0.000 0.785 284 S HN 0.294 nan 8.310 nan 0.000 0.495 285 M N 0.703 120.295 119.600 -0.014 0.000 2.447 285 M HA 0.094 4.574 4.480 -0.001 0.000 0.264 285 M C 1.939 178.234 176.300 -0.008 0.000 1.095 285 M CA 0.746 56.039 55.300 -0.011 0.000 1.125 285 M CB -0.252 32.346 32.600 -0.004 0.000 1.389 285 M HN 0.095 nan 8.290 nan 0.000 0.459 286 K N 0.657 121.054 120.400 -0.005 0.000 2.026 286 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 286 K C 2.009 178.604 176.600 -0.007 0.000 1.048 286 K CA 1.326 57.610 56.287 -0.005 0.000 0.929 286 K CB -0.414 32.084 32.500 -0.003 0.000 0.713 286 K HN 0.157 nan 8.250 nan 0.000 0.439 287 V N 2.171 122.079 119.914 -0.010 0.000 2.332 287 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 287 V C 2.180 178.265 176.094 -0.014 0.000 1.055 287 V CA 1.903 64.196 62.300 -0.012 0.000 1.038 287 V CB -0.414 31.400 31.823 -0.016 0.000 0.651 287 V HN 0.403 nan 8.190 nan 0.000 0.450 288 D N -0.205 120.186 120.400 -0.016 0.000 2.097 288 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 288 D C 2.216 178.509 176.300 -0.012 0.000 0.984 288 D CA 1.541 55.531 54.000 -0.016 0.000 0.826 288 D CB 0.210 40.998 40.800 -0.020 0.000 0.973 288 D HN 0.407 nan 8.370 nan 0.000 0.460 289 A N 0.877 123.691 122.820 -0.010 0.000 1.883 289 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 289 A C 2.180 179.760 177.584 -0.007 0.000 1.186 289 A CA 1.474 53.507 52.037 -0.007 0.000 0.624 289 A CB -0.711 18.286 19.000 -0.005 0.000 0.822 289 A HN 0.307 nan 8.150 nan 0.000 0.444 290 Q N -0.873 118.923 119.800 -0.007 0.000 2.124 290 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 290 Q C 2.318 178.314 176.000 -0.007 0.000 0.977 290 Q CA 1.278 57.078 55.803 -0.006 0.000 0.850 290 Q CB -0.367 28.368 28.738 -0.006 0.000 0.901 290 Q HN 0.704 nan 8.270 nan 0.000 0.429 291 A N 0.345 123.160 122.820 -0.008 0.000 2.067 291 A HA 0.203 4.523 4.320 -0.001 0.000 0.219 291 A C 1.051 178.630 177.584 -0.008 0.000 1.158 291 A CA 1.275 53.306 52.037 -0.009 0.000 0.661 291 A CB -0.379 18.615 19.000 -0.011 0.000 0.801 291 A HN 0.460 nan 8.150 nan 0.000 0.452 292 G N 0.000 108.795 108.800 -0.008 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925