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 3l72_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.321 62.300 0.036 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 H N 1.764 120.838 119.070 0.006 0.000 2.518 2 H HA -0.049 4.507 4.556 -0.000 0.000 0.292 2 H C 1.142 176.475 175.328 0.008 0.000 1.068 2 H CA 2.084 58.136 56.048 0.008 0.000 1.275 2 H CB -0.286 29.480 29.762 0.008 0.000 1.375 2 H HN 0.795 nan 8.280 nan 0.000 0.563 3 N N 1.068 119.365 118.700 -0.672 0.000 2.331 3 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 3 N C 0.529 175.916 175.510 -0.204 0.000 1.019 3 N CA 1.016 53.766 53.050 -0.499 0.000 0.881 3 N CB -0.004 38.261 38.487 -0.369 0.000 0.972 3 N HN 0.415 nan 8.380 nan 0.000 0.435 4 D N 0.888 121.209 120.400 -0.133 0.000 2.363 4 D HA 0.039 4.678 4.640 -0.000 0.000 0.226 4 D C 0.356 176.634 176.300 -0.037 0.000 1.020 4 D CA 0.183 54.144 54.000 -0.065 0.000 0.892 4 D CB 0.319 41.094 40.800 -0.042 0.000 0.900 4 D HN -0.020 nan 8.370 nan 0.000 0.531 5 V N 1.275 121.169 119.914 -0.032 0.000 2.546 5 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 5 V C 0.471 176.570 176.094 0.008 0.000 1.050 5 V CA -0.190 62.112 62.300 0.003 0.000 0.981 5 V CB 1.459 33.304 31.823 0.035 0.000 0.990 5 V HN 0.103 nan 8.190 nan 0.000 0.474 6 T N 1.194 115.758 114.554 0.016 0.000 2.952 6 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 6 T C -0.712 174.011 174.700 0.038 0.000 1.064 6 T CA -0.733 61.380 62.100 0.022 0.000 1.008 6 T CB 1.442 70.315 68.868 0.009 0.000 1.078 6 T HN 0.231 nan 8.240 nan 0.000 0.459 7 V N 4.313 124.264 119.914 0.062 0.000 2.450 7 V HA 0.171 4.291 4.120 -0.000 0.000 0.281 7 V C -1.452 174.688 176.094 0.077 0.000 1.019 7 V CA -0.877 61.487 62.300 0.106 0.000 1.062 7 V CB -0.590 31.321 31.823 0.147 0.000 0.979 7 V HN 0.803 nan 8.190 nan 0.000 0.477 8 P HA -0.005 nan 4.420 nan 0.000 0.272 8 P C -0.441 176.729 177.300 -0.217 0.000 1.239 8 P CA -0.220 62.796 63.100 -0.139 0.000 0.807 8 P CB 0.309 31.858 31.700 -0.250 0.000 0.951 9 D N -0.379 119.869 120.400 -0.255 0.000 2.317 9 D HA 0.143 4.783 4.640 -0.000 0.000 0.252 9 D C -0.578 175.526 176.300 -0.328 0.000 1.174 9 D CA 0.011 53.904 54.000 -0.179 0.000 0.866 9 D CB -0.185 40.552 40.800 -0.106 0.000 1.127 9 D HN 0.155 nan 8.370 nan 0.000 0.467 10 F N 2.162 122.166 119.950 0.090 0.000 2.730 10 F HA 0.155 4.682 4.527 -0.000 0.000 0.295 10 F C 2.044 177.906 175.800 0.103 0.000 1.143 10 F CA -0.300 57.803 58.000 0.172 0.000 1.367 10 F CB 0.289 39.387 39.000 0.164 0.000 0.970 10 F HN 0.309 nan 8.300 nan 0.000 0.514 11 S N 0.692 116.446 115.700 0.089 0.000 2.359 11 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 11 S C 2.503 177.071 174.600 -0.053 0.000 1.035 11 S CA 1.344 59.559 58.200 0.025 0.000 1.018 11 S CB -0.414 62.771 63.200 -0.024 0.000 0.876 11 S HN 0.483 nan 8.310 nan 0.000 0.448 12 A N 0.007 122.699 122.820 -0.212 0.000 2.093 12 A HA -0.150 4.170 4.320 -0.000 0.000 0.222 12 A C 1.526 178.773 177.584 -0.561 0.000 1.162 12 A CA 1.664 53.410 52.037 -0.486 0.000 0.655 12 A CB -0.618 17.897 19.000 -0.809 0.000 0.805 12 A HN 0.688 nan 8.150 nan 0.000 0.461 13 Y N -2.012 118.352 120.300 0.106 0.000 2.423 13 Y HA 0.300 4.850 4.550 -0.000 0.000 0.257 13 Y C 1.092 177.040 175.900 0.081 0.000 1.087 13 Y CA -0.772 57.393 58.100 0.109 0.000 1.258 13 Y CB 0.107 38.673 38.460 0.176 0.000 1.237 13 Y HN 0.043 nan 8.280 nan 0.000 0.517 14 R N 1.726 122.359 120.500 0.221 0.000 2.734 14 R HA 0.153 4.493 4.340 -0.000 0.000 0.266 14 R C 0.339 176.682 176.300 0.071 0.000 1.044 14 R CA -0.116 56.062 56.100 0.130 0.000 1.128 14 R CB 0.488 30.855 30.300 0.111 0.000 1.010 14 R HN 0.158 nan 8.270 nan 0.000 0.461 15 R N 1.184 121.709 120.500 0.041 0.000 2.726 15 R HA -0.056 4.284 4.340 -0.000 0.000 0.272 15 R C 1.377 177.677 176.300 0.000 0.000 1.097 15 R CA -0.304 55.804 56.100 0.012 0.000 1.198 15 R CB 0.306 30.602 30.300 -0.006 0.000 1.114 15 R HN 0.736 nan 8.270 nan 0.000 0.550 16 E N 1.214 121.402 120.200 -0.019 0.000 2.021 16 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 16 E C 0.840 177.430 176.600 -0.017 0.000 1.015 16 E CA 1.983 58.369 56.400 -0.023 0.000 0.824 16 E CB 0.019 29.695 29.700 -0.040 0.000 0.762 16 E HN 0.500 nan 8.360 nan 0.000 0.454 17 D N 0.362 120.748 120.400 -0.023 0.000 2.123 17 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 17 D C 1.799 178.094 176.300 -0.008 0.000 0.992 17 D CA 1.716 55.705 54.000 -0.018 0.000 0.833 17 D CB -0.189 40.596 40.800 -0.025 0.000 0.954 17 D HN 0.306 nan 8.370 nan 0.000 0.455 18 V N -0.896 119.017 119.914 -0.003 0.000 3.272 18 V HA 0.217 4.337 4.120 -0.000 0.000 0.361 18 V C 1.469 177.574 176.094 0.018 0.000 1.288 18 V CA 0.031 62.335 62.300 0.006 0.000 1.315 18 V CB 0.030 31.856 31.823 0.004 0.000 1.235 18 V HN -0.118 nan 8.190 nan 0.000 0.465 19 M N 0.983 120.592 119.600 0.014 0.000 2.435 19 M HA 0.343 4.823 4.480 -0.000 0.000 0.265 19 M C 0.703 177.014 176.300 0.018 0.000 1.104 19 M CA 0.917 56.230 55.300 0.021 0.000 1.140 19 M CB 0.115 32.722 32.600 0.011 0.000 1.372 19 M HN 0.498 nan 8.290 nan 0.000 0.456 20 D N 0.433 120.839 120.400 0.011 0.000 2.365 20 D HA 0.367 5.007 4.640 -0.000 0.000 0.237 20 D C 0.787 177.094 176.300 0.012 0.000 1.190 20 D CA 0.206 54.211 54.000 0.009 0.000 0.867 20 D CB 1.164 41.965 40.800 0.003 0.000 1.050 20 D HN 0.319 nan 8.370 nan 0.000 0.491 21 A N 3.102 125.931 122.820 0.016 0.000 2.272 21 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 21 A C 1.405 178.997 177.584 0.013 0.000 1.183 21 A CA 1.422 53.470 52.037 0.019 0.000 0.719 21 A CB -0.537 18.476 19.000 0.021 0.000 0.771 21 A HN 0.598 nan 8.150 nan 0.000 0.484 22 T N -4.667 109.892 114.554 0.009 0.000 3.231 22 T HA 0.326 4.676 4.350 -0.000 0.000 0.292 22 T C 0.036 174.739 174.700 0.005 0.000 1.001 22 T CA 0.108 62.212 62.100 0.007 0.000 0.920 22 T CB 0.102 68.973 68.868 0.005 0.000 1.140 22 T HN 0.056 nan 8.240 nan 0.000 0.525 23 T N 1.898 116.455 114.554 0.005 0.000 2.841 23 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 23 T C -0.196 174.505 174.700 0.003 0.000 0.991 23 T CA -0.558 61.544 62.100 0.003 0.000 0.966 23 T CB 1.673 70.541 68.868 0.001 0.000 0.962 23 T HN 0.218 nan 8.240 nan 0.000 0.438 24 S N 2.513 118.215 115.700 0.002 0.000 2.811 24 S HA -0.021 4.448 4.470 -0.000 0.000 0.325 24 S C 1.720 176.320 174.600 -0.000 0.000 1.224 24 S CA 0.012 58.214 58.200 0.002 0.000 1.125 24 S CB -0.173 63.028 63.200 0.001 0.000 0.867 24 S HN 0.835 nan 8.310 nan 0.000 0.512 25 S N 4.491 120.191 115.700 0.000 0.000 2.500 25 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 25 S C 1.512 176.109 174.600 -0.005 0.000 0.989 25 S CA 0.373 58.571 58.200 -0.003 0.000 0.951 25 S CB -0.196 63.002 63.200 -0.003 0.000 0.759 25 S HN 0.805 nan 8.310 nan 0.000 0.523 26 Q N 1.524 121.323 119.800 -0.003 0.000 2.437 26 Q HA -0.042 4.298 4.340 -0.000 0.000 0.210 26 Q C 2.270 178.268 176.000 -0.002 0.000 0.972 26 Q CA 1.674 57.476 55.803 -0.002 0.000 0.903 26 Q CB -0.853 27.885 28.738 0.000 0.000 0.967 26 Q HN 0.967 nan 8.270 nan 0.000 0.486 27 T N -2.174 112.378 114.554 -0.003 0.000 2.894 27 T HA -0.044 4.306 4.350 -0.000 0.000 0.258 27 T C 1.951 176.648 174.700 -0.005 0.000 1.043 27 T CA 1.078 63.176 62.100 -0.002 0.000 1.141 27 T CB -0.290 68.576 68.868 -0.003 0.000 0.873 27 T HN 0.256 nan 8.240 nan 0.000 0.449 28 S N 2.115 117.810 115.700 -0.009 0.000 2.603 28 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 28 S C 2.161 176.752 174.600 -0.014 0.000 0.967 28 S CA 0.494 58.686 58.200 -0.013 0.000 0.920 28 S CB -0.645 62.544 63.200 -0.018 0.000 0.773 28 S HN 0.724 nan 8.310 nan 0.000 0.529 29 S N 3.197 118.890 115.700 -0.012 0.000 2.351 29 S HA -0.238 4.231 4.470 -0.000 0.000 0.220 29 S C 1.737 176.327 174.600 -0.017 0.000 1.035 29 S CA 1.265 59.456 58.200 -0.016 0.000 1.031 29 S CB -0.861 62.334 63.200 -0.010 0.000 0.928 29 S HN 0.640 nan 8.310 nan 0.000 0.433 30 E N 1.114 121.312 120.200 -0.003 0.000 2.209 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 30 E C 1.679 178.285 176.600 0.010 0.000 0.993 30 E CA 1.287 57.691 56.400 0.008 0.000 0.819 30 E CB -0.337 29.374 29.700 0.018 0.000 0.745 30 E HN 0.588 nan 8.360 nan 0.000 0.477 31 D N 0.575 120.979 120.400 0.005 0.000 2.091 31 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 31 D C 1.967 178.279 176.300 0.021 0.000 0.980 31 D CA 0.875 54.883 54.000 0.013 0.000 0.831 31 D CB 0.031 40.826 40.800 -0.007 0.000 0.987 31 D HN -0.001 nan 8.370 nan 0.000 0.460 32 R N 0.247 120.743 120.500 -0.006 0.000 2.105 32 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 32 R C 2.128 178.409 176.300 -0.031 0.000 1.135 32 R CA 1.103 57.200 56.100 -0.005 0.000 0.967 32 R CB 0.018 30.300 30.300 -0.028 0.000 0.861 32 R HN 0.162 nan 8.270 nan 0.000 0.442 33 K N -0.686 119.645 120.400 -0.115 0.000 2.137 33 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 33 K C 2.159 178.591 176.600 -0.279 0.000 1.052 33 K CA 0.973 57.053 56.287 -0.346 0.000 0.961 33 K CB -0.048 32.228 32.500 -0.373 0.000 0.741 33 K HN 0.239 nan 8.250 nan 0.000 0.452 34 G N 1.071 109.849 108.800 -0.037 0.000 2.450 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 34 G C 1.295 176.260 174.900 0.108 0.000 1.130 34 G CA 0.490 45.636 45.100 0.076 0.000 0.760 34 G HN 0.210 nan 8.290 nan 0.000 0.557 35 F N 2.160 122.085 119.950 -0.042 0.000 2.098 35 F HA -0.012 4.515 4.527 -0.000 0.000 0.294 35 F C 2.888 178.679 175.800 -0.015 0.000 1.107 35 F CA 1.754 59.741 58.000 -0.022 0.000 1.234 35 F CB -0.435 38.545 39.000 -0.032 0.000 1.002 35 F HN 0.142 nan 8.300 nan 0.000 0.472 36 S N -0.496 115.130 115.700 -0.124 0.000 2.368 36 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 36 S C 2.008 176.561 174.600 -0.079 0.000 1.030 36 S CA 1.470 59.549 58.200 -0.201 0.000 0.999 36 S CB -0.930 62.193 63.200 -0.130 0.000 0.844 36 S HN 0.542 nan 8.310 nan 0.000 0.459 37 Y N 0.634 120.882 120.300 -0.087 0.000 2.352 37 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 37 Y C 2.361 178.201 175.900 -0.100 0.000 1.136 37 Y CA 0.182 58.238 58.100 -0.073 0.000 1.227 37 Y CB -0.130 38.310 38.460 -0.032 0.000 0.991 37 Y HN 0.215 nan 8.280 nan 0.000 0.545 38 L N -0.458 120.776 121.223 0.018 0.000 2.027 38 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 38 L C 2.127 178.922 176.870 -0.124 0.000 1.074 38 L CA 1.310 56.116 54.840 -0.056 0.000 0.745 38 L CB -0.790 41.220 42.059 -0.083 0.000 0.898 38 L HN -0.062 nan 8.230 nan 0.000 0.433 39 V N -0.389 119.376 119.914 -0.249 0.000 2.233 39 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 39 V C 2.487 178.518 176.094 -0.104 0.000 1.050 39 V CA 2.440 64.605 62.300 -0.226 0.000 1.010 39 V CB -1.431 30.207 31.823 -0.307 0.000 0.637 39 V HN 0.572 nan 8.190 nan 0.000 0.444 40 T N 0.599 115.118 114.554 -0.058 0.000 2.635 40 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 40 T C 2.073 176.754 174.700 -0.032 0.000 1.040 40 T CA 1.968 64.054 62.100 -0.023 0.000 1.156 40 T CB -0.639 68.242 68.868 0.022 0.000 0.863 40 T HN 0.596 nan 8.240 nan 0.000 0.430 41 A N 1.179 123.981 122.820 -0.030 0.000 1.948 41 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 41 A C 2.562 180.127 177.584 -0.032 0.000 1.177 41 A CA 2.299 54.316 52.037 -0.034 0.000 0.636 41 A CB -1.326 17.658 19.000 -0.027 0.000 0.815 41 A HN 0.512 nan 8.150 nan 0.000 0.449 42 T N 0.160 114.691 114.554 -0.040 0.000 2.701 42 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 42 T C 2.270 176.951 174.700 -0.031 0.000 1.040 42 T CA 1.619 63.696 62.100 -0.038 0.000 1.147 42 T CB -0.531 68.305 68.868 -0.053 0.000 0.865 42 T HN 0.631 nan 8.240 nan 0.000 0.426 43 A N 0.571 123.371 122.820 -0.034 0.000 1.948 43 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 43 A C 2.701 180.277 177.584 -0.014 0.000 1.177 43 A CA 1.694 53.717 52.037 -0.024 0.000 0.636 43 A CB -1.404 17.581 19.000 -0.025 0.000 0.815 43 A HN 0.641 nan 8.150 nan 0.000 0.449 44 C N -1.490 117.799 119.300 -0.018 0.000 2.432 44 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 44 C C 2.752 177.741 174.990 -0.000 0.000 1.249 44 C CA 1.042 60.052 59.018 -0.013 0.000 1.725 44 C CB -1.242 26.484 27.740 -0.023 0.000 2.028 44 C HN 0.482 nan 8.230 nan 0.000 0.477 45 V N 1.513 121.427 119.914 -0.001 0.000 2.295 45 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 45 V C 2.719 178.837 176.094 0.041 0.000 1.049 45 V CA 2.260 64.570 62.300 0.015 0.000 1.024 45 V CB -1.353 30.470 31.823 0.001 0.000 0.648 45 V HN 0.605 nan 8.190 nan 0.000 0.447 46 A N -0.155 122.677 122.820 0.020 0.000 1.908 46 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 46 A C 2.407 180.041 177.584 0.084 0.000 1.181 46 A CA 2.695 54.752 52.037 0.034 0.000 0.627 46 A CB -1.032 17.969 19.000 0.001 0.000 0.818 46 A HN 0.521 nan 8.150 nan 0.000 0.445 47 T N 0.291 114.871 114.554 0.044 0.000 2.701 47 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 47 T C 2.279 176.998 174.700 0.032 0.000 1.040 47 T CA 1.686 63.805 62.100 0.031 0.000 1.147 47 T CB -0.614 68.257 68.868 0.005 0.000 0.865 47 T HN 0.633 nan 8.240 nan 0.000 0.426 48 A N 0.722 123.561 122.820 0.031 0.000 1.927 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 48 A C 2.063 179.662 177.584 0.025 0.000 1.185 48 A CA 2.051 54.098 52.037 0.018 0.000 0.639 48 A CB -1.127 17.887 19.000 0.023 0.000 0.820 48 A HN 0.619 nan 8.150 nan 0.000 0.451 49 Y N 0.350 120.628 120.300 -0.037 0.000 2.060 49 Y HA -0.086 4.463 4.550 -0.000 0.000 0.276 49 Y C 2.758 178.629 175.900 -0.048 0.000 1.127 49 Y CA 1.666 59.743 58.100 -0.037 0.000 1.104 49 Y CB -0.897 37.544 38.460 -0.031 0.000 0.983 49 Y HN 0.318 nan 8.280 nan 0.000 0.483 50 A N 0.910 123.746 122.820 0.026 0.000 1.869 50 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 50 A C 2.461 179.938 177.584 -0.178 0.000 1.203 50 A CA 2.898 54.887 52.037 -0.079 0.000 0.638 50 A CB -1.804 17.214 19.000 0.029 0.000 0.831 50 A HN 0.738 nan 8.150 nan 0.000 0.450 51 A N -0.319 122.428 122.820 -0.122 0.000 1.873 51 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 51 A C 2.199 179.677 177.584 -0.176 0.000 1.193 51 A CA 2.442 54.398 52.037 -0.137 0.000 0.629 51 A CB -0.565 18.383 19.000 -0.086 0.000 0.826 51 A HN 0.481 nan 8.150 nan 0.000 0.447 52 K N 0.217 120.512 120.400 -0.174 0.000 2.020 52 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 52 K C 1.708 178.174 176.600 -0.224 0.000 1.050 52 K CA 2.136 58.317 56.287 -0.176 0.000 0.929 52 K CB -0.710 31.692 32.500 -0.163 0.000 0.714 52 K HN 0.544 nan 8.250 nan 0.000 0.443 53 N N 0.669 119.176 118.700 -0.323 0.000 2.069 53 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 53 N C 2.048 177.398 175.510 -0.266 0.000 1.031 53 N CA 1.547 54.414 53.050 -0.304 0.000 0.852 53 N CB -0.443 37.803 38.487 -0.402 0.000 1.018 53 N HN 0.025 nan 8.380 nan 0.000 0.423 54 V N 1.447 121.167 119.914 -0.324 0.000 2.287 54 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 54 V C 2.577 178.359 176.094 -0.520 0.000 1.053 54 V CA 1.278 63.274 62.300 -0.506 0.000 1.027 54 V CB -0.585 30.891 31.823 -0.578 0.000 0.646 54 V HN 0.056 nan 8.190 nan 0.000 0.447 55 V N -0.225 119.496 119.914 -0.322 0.000 2.332 55 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 55 V C 2.543 178.586 176.094 -0.086 0.000 1.055 55 V CA 2.664 64.862 62.300 -0.171 0.000 1.038 55 V CB -1.057 30.700 31.823 -0.110 0.000 0.651 55 V HN 0.637 nan 8.190 nan 0.000 0.450 56 T N -0.367 114.123 114.554 -0.107 0.000 2.580 56 T HA -0.316 4.034 4.350 -0.000 0.000 0.265 56 T C 1.910 176.603 174.700 -0.012 0.000 1.063 56 T CA 2.145 64.209 62.100 -0.061 0.000 1.170 56 T CB -0.349 68.466 68.868 -0.088 0.000 0.863 56 T HN 0.580 nan 8.240 nan 0.000 0.418 57 Q N 0.059 119.843 119.800 -0.027 0.000 2.029 57 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 57 Q C 2.225 178.367 176.000 0.238 0.000 0.999 57 Q CA 1.885 57.731 55.803 0.073 0.000 0.857 57 Q CB -0.504 28.267 28.738 0.055 0.000 0.926 57 Q HN 0.568 nan 8.270 nan 0.000 0.415 58 F N 0.187 120.117 119.950 -0.034 0.000 2.095 58 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 58 F C 2.293 178.076 175.800 -0.028 0.000 1.104 58 F CA 0.003 57.986 58.000 -0.029 0.000 1.232 58 F CB -0.135 38.848 39.000 -0.028 0.000 0.987 58 F HN 0.134 nan 8.300 nan 0.000 0.475 59 I N 0.618 121.290 120.570 0.170 0.000 2.208 59 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 59 I C 2.678 178.822 176.117 0.045 0.000 1.097 59 I CA 1.900 63.245 61.300 0.076 0.000 1.363 59 I CB -1.529 36.494 38.000 0.039 0.000 1.051 59 I HN 0.132 nan 8.210 nan 0.000 0.413 60 S N -0.102 115.626 115.700 0.046 0.000 2.481 60 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 60 S C 2.160 176.772 174.600 0.020 0.000 0.996 60 S CA 0.966 59.180 58.200 0.024 0.000 0.942 60 S CB -0.637 62.574 63.200 0.019 0.000 0.768 60 S HN 0.524 nan 8.310 nan 0.000 0.520 61 S N 2.458 118.178 115.700 0.033 0.000 2.387 61 S HA -0.070 4.399 4.470 -0.000 0.000 0.230 61 S C 1.770 176.359 174.600 -0.017 0.000 1.035 61 S CA 1.254 59.455 58.200 0.000 0.000 1.014 61 S CB -0.866 62.315 63.200 -0.031 0.000 0.836 61 S HN 0.627 nan 8.310 nan 0.000 0.466 62 L N 2.047 123.263 121.223 -0.013 0.000 2.376 62 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 62 L C 1.595 178.452 176.870 -0.022 0.000 1.133 62 L CA 0.438 55.266 54.840 -0.021 0.000 0.816 62 L CB -0.668 41.381 42.059 -0.017 0.000 0.933 62 L HN 0.477 nan 8.230 nan 0.000 0.449 63 S N 0.179 115.869 115.700 -0.017 0.000 2.645 63 S HA 0.531 5.001 4.470 -0.000 0.000 0.266 63 S C 0.498 175.083 174.600 -0.025 0.000 1.258 63 S CA -0.561 57.627 58.200 -0.020 0.000 0.990 63 S CB 1.316 64.507 63.200 -0.016 0.000 0.967 63 S HN 0.141 nan 8.310 nan 0.000 0.556 64 A N 2.051 124.854 122.820 -0.030 0.000 2.598 64 A HA 0.373 4.692 4.320 -0.000 0.000 0.239 64 A C 0.898 178.466 177.584 -0.028 0.000 1.032 64 A CA 0.190 52.207 52.037 -0.034 0.000 0.760 64 A CB -1.088 17.889 19.000 -0.038 0.000 0.946 64 A HN 1.349 nan 8.150 nan 0.000 0.512 65 S N 2.243 117.925 115.700 -0.029 0.000 2.652 65 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 65 S C 1.496 176.082 174.600 -0.023 0.000 1.243 65 S CA -0.285 57.900 58.200 -0.024 0.000 0.999 65 S CB 1.338 64.522 63.200 -0.026 0.000 0.973 65 S HN 1.744 nan 8.310 nan 0.000 0.544 66 A N 1.890 124.700 122.820 -0.017 0.000 1.915 66 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 66 A C 1.957 179.531 177.584 -0.017 0.000 1.198 66 A CA 2.303 54.331 52.037 -0.015 0.000 0.647 66 A CB -1.404 17.589 19.000 -0.011 0.000 0.825 66 A HN 1.016 nan 8.150 nan 0.000 0.456 67 D N -0.148 120.241 120.400 -0.019 0.000 2.097 67 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 67 D C 1.820 178.103 176.300 -0.028 0.000 0.989 67 D CA 1.758 55.746 54.000 -0.021 0.000 0.827 67 D CB -1.110 39.677 40.800 -0.022 0.000 0.966 67 D HN 0.282 nan 8.370 nan 0.000 0.456 68 V N 0.853 120.746 119.914 -0.035 0.000 2.594 68 V HA -0.156 3.964 4.120 -0.000 0.000 0.253 68 V C 2.691 178.757 176.094 -0.048 0.000 1.069 68 V CA 0.925 63.196 62.300 -0.047 0.000 1.082 68 V CB -0.495 31.297 31.823 -0.052 0.000 0.680 68 V HN 0.202 nan 8.190 nan 0.000 0.469 69 L N -0.199 121.003 121.223 -0.034 0.000 2.341 69 L HA 0.035 4.375 4.340 -0.000 0.000 0.214 69 L C 2.574 179.434 176.870 -0.017 0.000 1.115 69 L CA 0.979 55.803 54.840 -0.027 0.000 0.820 69 L CB -0.524 41.524 42.059 -0.019 0.000 0.944 69 L HN 0.348 nan 8.230 nan 0.000 0.452 70 A N -0.103 122.708 122.820 -0.015 0.000 2.067 70 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 70 A C 1.977 179.561 177.584 -0.001 0.000 1.158 70 A CA 1.003 53.037 52.037 -0.005 0.000 0.661 70 A CB -0.316 18.681 19.000 -0.006 0.000 0.801 70 A HN 0.415 nan 8.150 nan 0.000 0.452 71 L N -0.648 120.565 121.223 -0.017 0.000 2.607 71 L HA 0.054 4.394 4.340 -0.000 0.000 0.228 71 L C 2.408 179.255 176.870 -0.039 0.000 1.123 71 L CA 0.628 55.455 54.840 -0.022 0.000 0.890 71 L CB -0.105 41.923 42.059 -0.051 0.000 1.103 71 L HN 0.460 nan 8.230 nan 0.000 0.468 72 S N 1.317 117.002 115.700 -0.026 0.000 2.374 72 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 72 S C 0.910 175.574 174.600 0.108 0.000 1.037 72 S CA 1.218 59.406 58.200 -0.019 0.000 1.024 72 S CB 0.037 63.236 63.200 -0.000 0.000 0.861 72 S HN 0.556 nan 8.310 nan 0.000 0.456 73 K N -0.451 120.052 120.400 0.170 0.000 2.482 73 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 73 K C -1.202 175.535 176.600 0.229 0.000 0.969 73 K CA -1.014 55.457 56.287 0.307 0.000 0.842 73 K CB 1.625 34.211 32.500 0.142 0.000 1.359 73 K HN 0.291 nan 8.250 nan 0.000 0.441 74 I N 0.877 121.536 120.570 0.149 0.000 2.647 74 I HA 0.266 4.435 4.170 -0.000 0.000 0.295 74 I C -1.533 174.469 176.117 -0.192 0.000 1.078 74 I CA -0.688 60.604 61.300 -0.013 0.000 1.048 74 I CB 2.307 40.309 38.000 0.004 0.000 1.239 74 I HN 0.920 nan 8.210 nan 0.000 0.421 75 E N 7.633 127.713 120.200 -0.200 0.000 2.199 75 E HA 0.588 4.938 4.350 -0.000 0.000 0.265 75 E C -1.623 174.772 176.600 -0.342 0.000 0.882 75 E CA -0.748 55.495 56.400 -0.261 0.000 0.759 75 E CB 2.215 31.809 29.700 -0.177 0.000 1.148 75 E HN 0.505 nan 8.360 nan 0.000 0.412 76 I N 2.470 122.767 120.570 -0.454 0.000 2.493 76 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 76 I C -0.054 175.831 176.117 -0.387 0.000 0.998 76 I CA -1.179 59.796 61.300 -0.541 0.000 1.137 76 I CB 1.950 39.477 38.000 -0.790 0.000 1.310 76 I HN 0.510 nan 8.210 nan 0.000 0.445 77 K N 5.706 125.952 120.400 -0.256 0.000 2.284 77 K HA 0.319 4.639 4.320 -0.000 0.000 0.287 77 K C 0.733 177.231 176.600 -0.170 0.000 1.081 77 K CA -0.338 55.852 56.287 -0.162 0.000 0.910 77 K CB 0.713 33.181 32.500 -0.053 0.000 1.088 77 K HN 0.659 nan 8.250 nan 0.000 0.478 78 L N 2.338 123.406 121.223 -0.258 0.000 2.131 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 78 L C 1.472 178.453 176.870 0.184 0.000 1.092 78 L CA 0.990 55.641 54.840 -0.315 0.000 0.759 78 L CB -0.359 41.505 42.059 -0.326 0.000 0.903 78 L HN 0.601 nan 8.230 nan 0.000 0.435 79 S N -1.699 114.075 115.700 0.123 0.000 2.967 79 S HA 0.070 4.540 4.470 -0.000 0.000 0.254 79 S C 0.132 174.819 174.600 0.145 0.000 1.089 79 S CA -0.001 58.293 58.200 0.157 0.000 1.183 79 S CB -0.060 63.201 63.200 0.102 0.000 0.848 79 S HN 0.367 nan 8.310 nan 0.000 0.477 80 D N -0.094 120.416 120.400 0.183 0.000 2.601 80 D HA 0.252 4.892 4.640 -0.000 0.000 0.350 80 D C -0.709 175.727 176.300 0.226 0.000 1.386 80 D CA -0.198 53.904 54.000 0.170 0.000 0.929 80 D CB 0.465 41.339 40.800 0.123 0.000 1.456 80 D HN 0.417 nan 8.370 nan 0.000 0.430 81 I N 3.276 124.050 120.570 0.340 0.000 2.337 81 I HA 0.314 4.484 4.170 -0.000 0.000 0.285 81 I C -2.104 174.306 176.117 0.489 0.000 1.041 81 I CA -1.899 59.655 61.300 0.424 0.000 1.199 81 I CB 1.107 39.452 38.000 0.576 0.000 1.370 81 I HN -0.199 nan 8.210 nan 0.000 0.470 82 P HA -0.041 nan 4.420 nan 0.000 0.270 82 P C -0.206 177.125 177.300 0.052 0.000 1.221 82 P CA -0.056 63.145 63.100 0.167 0.000 0.788 82 P CB 0.784 32.535 31.700 0.084 0.000 0.904 83 E N -0.280 119.795 120.200 -0.208 0.000 2.384 83 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 83 E C 1.364 177.842 176.600 -0.203 0.000 1.012 83 E CA 0.895 57.026 56.400 -0.448 0.000 0.901 83 E CB -0.266 29.178 29.700 -0.426 0.000 0.967 83 E HN 0.742 nan 8.360 nan 0.000 0.435 84 G N 4.348 113.041 108.800 -0.178 0.000 2.609 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.235 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.235 84 G C 0.065 174.944 174.900 -0.036 0.000 1.177 84 G CA 0.241 45.287 45.100 -0.090 0.000 0.707 84 G HN 0.465 nan 8.290 nan 0.000 0.513 85 K N 1.670 122.063 120.400 -0.011 0.000 2.412 85 K HA 0.269 4.589 4.320 -0.000 0.000 0.281 85 K C 0.093 176.732 176.600 0.066 0.000 1.027 85 K CA -0.227 56.070 56.287 0.016 0.000 0.989 85 K CB 0.851 33.368 32.500 0.029 0.000 0.935 85 K HN 0.491 nan 8.250 nan 0.000 0.475 86 N N 1.216 119.928 118.700 0.021 0.000 2.473 86 N HA 0.310 5.050 4.740 -0.000 0.000 0.291 86 N C -1.434 174.105 175.510 0.048 0.000 1.083 86 N CA -0.538 52.536 53.050 0.040 0.000 0.951 86 N CB 1.006 39.442 38.487 -0.085 0.000 1.164 86 N HN 0.138 nan 8.380 nan 0.000 0.480 87 V N 1.128 121.115 119.914 0.121 0.000 2.686 87 V HA 0.799 4.918 4.120 -0.000 0.000 0.306 87 V C -0.608 175.578 176.094 0.153 0.000 1.065 87 V CA -1.059 61.280 62.300 0.063 0.000 0.894 87 V CB 1.342 33.203 31.823 0.063 0.000 1.004 87 V HN 0.859 nan 8.190 nan 0.000 0.424 88 A N 4.245 127.097 122.820 0.052 0.000 2.318 88 A HA 0.954 5.274 4.320 -0.000 0.000 0.317 88 A C -1.196 176.373 177.584 -0.026 0.000 1.159 88 A CA -0.279 51.922 52.037 0.274 0.000 0.799 88 A CB 0.687 19.999 19.000 0.519 0.000 1.194 88 A HN 0.574 nan 8.150 nan 0.000 0.479 89 F N 0.613 120.651 119.950 0.146 0.000 2.557 89 F HA 0.575 5.102 4.527 -0.000 0.000 0.336 89 F C 0.567 176.426 175.800 0.098 0.000 1.058 89 F CA -0.807 57.251 58.000 0.096 0.000 0.988 89 F CB 1.758 40.794 39.000 0.059 0.000 1.275 89 F HN 0.532 nan 8.300 nan 0.000 0.488 90 K N 0.924 121.496 120.400 0.287 0.000 2.227 90 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 90 K C -1.897 174.872 176.600 0.281 0.000 1.041 90 K CA -0.336 56.073 56.287 0.203 0.000 0.905 90 K CB 0.752 33.326 32.500 0.124 0.000 1.068 90 K HN 0.664 nan 8.250 nan 0.000 0.470 91 W N 5.388 126.693 121.300 0.009 0.000 2.830 91 W HA 0.324 4.984 4.660 -0.000 0.000 0.335 91 W C -0.712 175.784 176.519 -0.039 0.000 1.043 91 W CA -0.674 56.660 57.345 -0.018 0.000 1.239 91 W CB 0.907 30.348 29.460 -0.030 0.000 1.378 91 W HN 0.786 nan 8.180 nan 0.000 0.456 92 R N 4.566 124.764 120.500 -0.503 0.000 3.322 92 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 92 R C 1.219 177.354 176.300 -0.274 0.000 0.987 92 R CA 1.366 57.146 56.100 -0.534 0.000 0.666 92 R CB -1.544 28.195 30.300 -0.936 0.000 1.072 92 R HN 1.403 nan 8.270 nan 0.000 0.447 93 G N -0.726 107.985 108.800 -0.147 0.000 2.353 93 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.258 93 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.258 93 G C 0.247 175.108 174.900 -0.065 0.000 1.013 93 G CA 1.233 46.279 45.100 -0.091 0.000 0.622 93 G HN 0.436 nan 8.290 nan 0.000 0.535 94 K N 1.011 121.367 120.400 -0.074 0.000 2.123 94 K HA 0.554 4.874 4.320 -0.000 0.000 0.248 94 K C -2.628 173.963 176.600 -0.016 0.000 0.969 94 K CA -2.191 54.061 56.287 -0.058 0.000 0.882 94 K CB 1.526 33.980 32.500 -0.078 0.000 1.080 94 K HN -0.012 nan 8.250 nan 0.000 0.441 95 P HA 0.043 nan 4.420 nan 0.000 0.272 95 P C -1.329 175.885 177.300 -0.143 0.000 1.223 95 P CA -0.341 62.690 63.100 -0.116 0.000 0.784 95 P CB 0.466 32.006 31.700 -0.266 0.000 0.923 96 L N 3.425 124.633 121.223 -0.025 0.000 2.372 96 L HA 0.510 4.850 4.340 -0.000 0.000 0.273 96 L C -1.626 175.366 176.870 0.204 0.000 0.989 96 L CA -0.420 54.440 54.840 0.035 0.000 0.841 96 L CB 0.218 42.347 42.059 0.117 0.000 1.225 96 L HN 0.064 nan 8.230 nan 0.000 0.414 97 F N 5.239 125.245 119.950 0.093 0.000 2.411 97 F HA 0.524 5.051 4.527 -0.000 0.000 0.355 97 F C 0.231 176.119 175.800 0.147 0.000 1.117 97 F CA -0.875 57.206 58.000 0.135 0.000 1.139 97 F CB 1.532 40.569 39.000 0.061 0.000 1.120 97 F HN 0.118 nan 8.300 nan 0.000 0.493 98 V N 5.183 125.342 119.914 0.409 0.000 2.380 98 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 98 V C 0.006 176.321 176.094 0.368 0.000 1.011 98 V CA -0.824 61.643 62.300 0.279 0.000 0.826 98 V CB 1.159 33.042 31.823 0.101 0.000 1.040 98 V HN 0.688 nan 8.190 nan 0.000 0.441 99 R N 2.177 122.917 120.500 0.401 0.000 2.486 99 R HA 0.481 4.821 4.340 -0.000 0.000 0.286 99 R C -0.535 176.077 176.300 0.519 0.000 0.999 99 R CA -0.638 55.697 56.100 0.392 0.000 0.993 99 R CB 1.107 31.569 30.300 0.269 0.000 1.084 99 R HN 0.804 nan 8.270 nan 0.000 0.487 100 H N 4.008 123.229 119.070 0.252 0.000 2.724 100 H HA 0.239 4.795 4.556 -0.000 0.000 0.278 100 H C -0.418 174.814 175.328 -0.159 0.000 1.159 100 H CA -0.736 55.226 56.048 -0.144 0.000 1.254 100 H CB 0.426 30.039 29.762 -0.249 0.000 1.412 100 H HN 0.397 nan 8.280 nan 0.000 0.488 101 R N 3.019 123.540 120.500 0.035 0.000 2.458 101 R HA -0.036 4.304 4.340 -0.000 0.000 0.303 101 R C 1.303 177.508 176.300 -0.158 0.000 1.013 101 R CA 0.493 56.569 56.100 -0.039 0.000 1.026 101 R CB 0.890 31.190 30.300 0.001 0.000 0.948 101 R HN 0.764 nan 8.270 nan 0.000 0.417 102 T N 1.491 115.944 114.554 -0.169 0.000 2.504 102 T HA -0.203 4.147 4.350 -0.000 0.000 0.243 102 T C 0.970 175.582 174.700 -0.146 0.000 1.206 102 T CA 1.086 63.066 62.100 -0.201 0.000 1.356 102 T CB -0.015 68.764 68.868 -0.147 0.000 0.910 102 T HN 0.619 nan 8.240 nan 0.000 0.393 103 Q N -0.223 119.518 119.800 -0.099 0.000 2.225 103 Q HA 0.536 4.876 4.340 -0.000 0.000 0.230 103 Q C 1.285 177.254 176.000 -0.051 0.000 0.729 103 Q CA 0.385 56.144 55.803 -0.074 0.000 0.918 103 Q CB 0.439 29.135 28.738 -0.071 0.000 1.262 103 Q HN 0.609 nan 8.270 nan 0.000 0.473 104 A N 0.780 123.570 122.820 -0.050 0.000 2.988 104 A HA 0.285 4.605 4.320 -0.000 0.000 0.288 104 A C 0.402 177.971 177.584 -0.025 0.000 1.385 104 A CA 0.038 52.053 52.037 -0.036 0.000 1.001 104 A CB -0.096 18.880 19.000 -0.039 0.000 1.071 104 A HN 0.228 nan 8.150 nan 0.000 0.608 105 E N -1.042 119.146 120.200 -0.019 0.000 2.603 105 E HA 0.247 4.597 4.350 -0.000 0.000 0.224 105 E C 0.727 177.338 176.600 0.018 0.000 0.896 105 E CA 0.135 56.537 56.400 0.003 0.000 1.224 105 E CB 0.489 30.188 29.700 -0.001 0.000 1.206 105 E HN 0.655 nan 8.360 nan 0.000 0.576 106 I N 0.851 121.423 120.570 0.004 0.000 4.057 106 I HA 0.098 4.268 4.170 -0.000 0.000 0.334 106 I C 1.279 177.399 176.117 0.005 0.000 1.308 106 I CA 0.227 61.533 61.300 0.009 0.000 1.125 106 I CB 0.271 38.269 38.000 -0.004 0.000 1.034 106 I HN 0.029 nan 8.210 nan 0.000 0.401 107 N N 0.070 118.770 118.700 0.000 0.000 2.557 107 N HA -0.018 4.722 4.740 -0.000 0.000 0.217 107 N C 1.645 177.157 175.510 0.003 0.000 1.062 107 N CA 0.290 53.338 53.050 -0.002 0.000 0.863 107 N CB 0.235 38.715 38.487 -0.011 0.000 1.390 107 N HN 0.262 nan 8.380 nan 0.000 0.445 108 Q N 0.629 120.431 119.800 0.003 0.000 2.137 108 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 108 Q C -0.206 175.813 176.000 0.031 0.000 0.960 108 Q CA 1.119 56.926 55.803 0.006 0.000 0.847 108 Q CB 0.462 29.197 28.738 -0.006 0.000 0.915 108 Q HN 0.069 nan 8.270 nan 0.000 0.448 109 E N -1.236 118.990 120.200 0.044 0.000 4.044 109 E HA 0.325 4.675 4.350 -0.000 0.000 0.216 109 E C -1.072 175.569 176.600 0.068 0.000 1.104 109 E CA 0.013 56.459 56.400 0.077 0.000 1.383 109 E CB 1.562 31.326 29.700 0.105 0.000 1.195 109 E HN 0.290 nan 8.360 nan 0.000 0.442 110 A N 0.135 122.982 122.820 0.045 0.000 2.504 110 A HA 0.173 4.493 4.320 -0.000 0.000 0.233 110 A C 0.802 178.393 177.584 0.012 0.000 1.079 110 A CA -0.196 51.859 52.037 0.031 0.000 1.080 110 A CB 0.401 19.418 19.000 0.028 0.000 1.144 110 A HN 0.093 nan 8.150 nan 0.000 0.491 111 E N 0.071 120.282 120.200 0.017 0.000 2.572 111 E HA 0.154 4.504 4.350 -0.000 0.000 0.220 111 E C 0.288 176.897 176.600 0.015 0.000 0.945 111 E CA 0.401 56.806 56.400 0.008 0.000 1.070 111 E CB 1.288 30.992 29.700 0.007 0.000 1.090 111 E HN 0.599 nan 8.360 nan 0.000 0.506 112 V N 1.191 121.124 119.914 0.033 0.000 2.742 112 V HA -0.106 4.014 4.120 -0.000 0.000 0.302 112 V C 0.377 176.487 176.094 0.027 0.000 1.133 112 V CA 0.589 62.917 62.300 0.047 0.000 1.284 112 V CB 0.448 32.315 31.823 0.073 0.000 0.850 112 V HN 0.087 nan 8.190 nan 0.000 0.494 113 D N 3.971 124.388 120.400 0.030 0.000 3.110 113 D HA 0.229 4.869 4.640 -0.000 0.000 0.254 113 D C -0.251 176.062 176.300 0.021 0.000 1.283 113 D CA -0.197 53.814 54.000 0.018 0.000 0.944 113 D CB 0.739 41.549 40.800 0.016 0.000 1.066 113 D HN 0.569 nan 8.370 nan 0.000 0.496 114 V N 2.359 122.284 119.914 0.018 0.000 2.353 114 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 114 V C 1.516 177.613 176.094 0.004 0.000 1.049 114 V CA -0.355 61.954 62.300 0.014 0.000 0.896 114 V CB 1.013 32.840 31.823 0.007 0.000 1.025 114 V HN 0.246 nan 8.190 nan 0.000 0.475 115 S N 4.382 120.085 115.700 0.006 0.000 2.534 115 S HA -0.126 4.344 4.470 -0.000 0.000 0.217 115 S C 0.729 175.328 174.600 -0.001 0.000 1.097 115 S CA 1.087 59.289 58.200 0.003 0.000 1.288 115 S CB -0.225 62.978 63.200 0.005 0.000 1.109 115 S HN 0.763 nan 8.310 nan 0.000 0.398 116 K N 1.988 122.385 120.400 -0.004 0.000 2.294 116 K HA 0.337 4.657 4.320 -0.000 0.000 0.288 116 K C -0.888 175.700 176.600 -0.020 0.000 1.072 116 K CA 0.084 56.364 56.287 -0.011 0.000 0.960 116 K CB -0.109 32.383 32.500 -0.012 0.000 1.043 116 K HN 0.091 nan 8.250 nan 0.000 0.455 117 L N 2.959 124.169 121.223 -0.022 0.000 2.275 117 L HA 0.300 4.640 4.340 -0.000 0.000 0.288 117 L C 1.442 178.280 176.870 -0.052 0.000 1.046 117 L CA -0.038 54.782 54.840 -0.033 0.000 0.805 117 L CB 1.014 43.060 42.059 -0.021 0.000 1.193 117 L HN 0.619 nan 8.230 nan 0.000 0.426 118 R N 1.940 122.396 120.500 -0.072 0.000 2.094 118 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 118 R C 0.097 176.313 176.300 -0.141 0.000 1.137 118 R CA 1.700 57.738 56.100 -0.103 0.000 0.943 118 R CB 0.082 30.314 30.300 -0.112 0.000 0.850 118 R HN 0.759 nan 8.270 nan 0.000 0.433 119 D N 0.317 120.645 120.400 -0.120 0.000 2.349 119 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 119 D C -2.315 173.958 176.300 -0.044 0.000 1.071 119 D CA -2.289 51.633 54.000 -0.130 0.000 0.832 119 D CB 1.676 42.427 40.800 -0.081 0.000 1.086 119 D HN 0.111 nan 8.370 nan 0.000 0.504 120 P HA -0.044 nan 4.420 nan 0.000 0.229 120 P C -0.421 176.919 177.300 0.066 0.000 1.485 120 P CA 0.092 63.204 63.100 0.021 0.000 1.217 120 P CB -0.388 31.323 31.700 0.018 0.000 1.852 121 Q N 2.331 122.172 119.800 0.067 0.000 2.421 121 Q HA 0.164 4.503 4.340 -0.000 0.000 0.242 121 Q C -0.893 175.175 176.000 0.114 0.000 1.024 121 Q CA -0.282 55.579 55.803 0.097 0.000 0.891 121 Q CB 0.070 28.859 28.738 0.085 0.000 1.222 121 Q HN 0.310 nan 8.270 nan 0.000 0.483 122 H N 3.937 123.038 119.070 0.051 0.000 2.762 122 H HA 0.189 4.745 4.556 -0.000 0.000 0.310 122 H C -0.307 175.057 175.328 0.060 0.000 1.004 122 H CA -0.485 55.592 56.048 0.049 0.000 1.267 122 H CB 1.084 30.869 29.762 0.038 0.000 1.437 122 H HN 0.743 nan 8.280 nan 0.000 0.498 123 D N 4.137 124.659 120.400 0.203 0.000 2.133 123 D HA -0.197 4.443 4.640 -0.000 0.000 0.192 123 D C 2.189 178.617 176.300 0.212 0.000 1.001 123 D CA 1.186 55.296 54.000 0.184 0.000 0.844 123 D CB 0.223 41.095 40.800 0.119 0.000 0.944 123 D HN 0.599 nan 8.370 nan 0.000 0.447 124 L N 0.474 121.876 121.223 0.298 0.000 2.349 124 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 124 L C 1.685 178.607 176.870 0.087 0.000 1.130 124 L CA 0.789 55.735 54.840 0.176 0.000 0.791 124 L CB -0.301 41.864 42.059 0.177 0.000 0.918 124 L HN -0.036 nan 8.230 nan 0.000 0.444 125 D N 0.466 120.918 120.400 0.087 0.000 2.110 125 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 125 D C 0.839 177.182 176.300 0.071 0.000 0.975 125 D CA 1.165 55.185 54.000 0.033 0.000 0.839 125 D CB 0.209 41.021 40.800 0.021 0.000 0.996 125 D HN 0.212 nan 8.370 nan 0.000 0.464 126 R N -0.045 120.520 120.500 0.109 0.000 2.718 126 R HA 0.456 4.796 4.340 -0.000 0.000 0.266 126 R C -1.038 175.366 176.300 0.172 0.000 1.776 126 R CA -0.137 56.035 56.100 0.120 0.000 1.567 126 R CB 1.749 32.105 30.300 0.093 0.000 1.336 126 R HN -0.121 nan 8.270 nan 0.000 0.619 127 V N 0.123 120.157 119.914 0.199 0.000 3.257 127 V HA 0.519 4.639 4.120 -0.000 0.000 0.313 127 V C -0.793 175.430 176.094 0.217 0.000 1.630 127 V CA -0.786 61.658 62.300 0.239 0.000 0.960 127 V CB 2.217 34.147 31.823 0.178 0.000 1.001 127 V HN 0.406 nan 8.190 nan 0.000 0.485 128 K N -0.690 119.792 120.400 0.138 0.000 2.181 128 K HA 0.301 4.621 4.320 -0.000 0.000 0.341 128 K C -1.137 175.462 176.600 -0.001 0.000 0.699 128 K CA -0.488 55.841 56.287 0.070 0.000 0.468 128 K CB -0.289 32.270 32.500 0.099 0.000 2.330 128 K HN 0.398 nan 8.250 nan 0.000 0.838 129 K N 2.654 122.993 120.400 -0.101 0.000 2.579 129 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 129 K C -1.917 174.696 176.600 0.020 0.000 0.985 129 K CA 0.444 56.668 56.287 -0.105 0.000 1.088 129 K CB 0.152 32.600 32.500 -0.087 0.000 0.836 129 K HN 0.344 nan 8.250 nan 0.000 0.487 130 P HA -0.165 nan 4.420 nan 0.000 0.206 130 P C 0.793 178.069 177.300 -0.040 0.000 1.209 130 P CA 1.307 64.392 63.100 -0.025 0.000 0.923 130 P CB -0.021 31.646 31.700 -0.054 0.000 0.761 131 E N -0.418 119.688 120.200 -0.156 0.000 2.516 131 E HA -0.130 4.219 4.350 -0.000 0.000 0.199 131 E C -0.182 176.242 176.600 -0.294 0.000 1.069 131 E CA 0.269 56.540 56.400 -0.216 0.000 0.876 131 E CB -0.991 28.557 29.700 -0.253 0.000 0.843 131 E HN 0.458 nan 8.360 nan 0.000 0.530 132 W N 0.509 121.832 121.300 0.039 0.000 2.417 132 W HA 0.452 5.112 4.660 -0.000 0.000 0.315 132 W C -0.850 175.694 176.519 0.042 0.000 1.045 132 W CA -1.150 56.210 57.345 0.024 0.000 1.221 132 W CB 1.862 31.323 29.460 0.002 0.000 1.309 132 W HN -0.244 nan 8.180 nan 0.000 0.453 133 V N 7.044 127.195 119.914 0.395 0.000 2.409 133 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 133 V C -0.707 175.539 176.094 0.254 0.000 1.017 133 V CA -0.714 61.751 62.300 0.275 0.000 0.841 133 V CB 0.751 32.737 31.823 0.272 0.000 1.003 133 V HN 0.467 nan 8.190 nan 0.000 0.426 134 I N 7.839 128.516 120.570 0.178 0.000 2.362 134 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 134 I C -0.450 175.785 176.117 0.196 0.000 0.994 134 I CA -0.374 61.022 61.300 0.159 0.000 1.158 134 I CB 1.619 39.658 38.000 0.065 0.000 1.315 134 I HN 0.455 nan 8.210 nan 0.000 0.451 135 L N 6.052 127.370 121.223 0.157 0.000 2.230 135 L HA 0.623 4.963 4.340 -0.000 0.000 0.255 135 L C -0.807 176.058 176.870 -0.009 0.000 1.039 135 L CA -1.130 53.757 54.840 0.079 0.000 0.846 135 L CB 2.250 44.332 42.059 0.039 0.000 1.419 135 L HN 0.126 nan 8.230 nan 0.000 0.435 136 V N 0.643 120.509 119.914 -0.081 0.000 2.275 136 V HA 0.239 4.359 4.120 -0.000 0.000 0.272 136 V C 0.802 176.705 176.094 -0.319 0.000 1.028 136 V CA -0.527 61.702 62.300 -0.118 0.000 0.810 136 V CB 0.973 32.785 31.823 -0.018 0.000 1.043 136 V HN 0.898 nan 8.190 nan 0.000 0.453 137 G N 4.331 112.742 108.800 -0.649 0.000 2.809 137 G HA2 0.202 4.162 3.960 -0.000 0.000 0.260 137 G HA3 0.202 4.162 3.960 -0.000 0.000 0.260 137 G C -0.032 174.580 174.900 -0.480 0.000 0.734 137 G CA 0.373 44.847 45.100 -1.042 0.000 2.020 137 G HN 0.548 nan 8.290 nan 0.000 0.578 138 V N 0.890 120.617 119.914 -0.311 0.000 2.577 138 V HA 0.131 4.251 4.120 -0.000 0.000 0.294 138 V C 0.352 176.366 176.094 -0.133 0.000 1.052 138 V CA -1.517 60.677 62.300 -0.176 0.000 0.891 138 V CB 1.245 32.994 31.823 -0.123 0.000 1.017 138 V HN 0.443 nan 8.190 nan 0.000 0.436 139 C N 4.637 123.889 119.300 -0.081 0.000 2.611 139 C HA 0.160 4.620 4.460 -0.000 0.000 0.416 139 C C 2.112 177.163 174.990 0.102 0.000 1.366 139 C CA 0.930 59.972 59.018 0.039 0.000 1.761 139 C CB 0.357 28.188 27.740 0.153 0.000 2.619 139 C HN 1.083 nan 8.230 nan 0.000 0.606 140 T N 1.793 116.460 114.554 0.188 0.000 3.194 140 T HA -0.015 4.335 4.350 -0.000 0.000 0.251 140 T C 1.276 176.088 174.700 0.187 0.000 1.132 140 T CA 1.214 63.400 62.100 0.144 0.000 1.028 140 T CB -0.544 68.423 68.868 0.165 0.000 0.976 140 T HN 0.949 nan 8.240 nan 0.000 0.535 141 H N 1.031 120.159 119.070 0.098 0.000 2.275 141 H HA 0.303 4.859 4.556 -0.000 0.000 0.315 141 H C 0.652 175.996 175.328 0.026 0.000 1.058 141 H CA 0.458 56.541 56.048 0.059 0.000 1.387 141 H CB 0.119 29.924 29.762 0.070 0.000 1.435 141 H HN 0.281 nan 8.280 nan 0.000 0.530 142 L N 1.316 122.441 121.223 -0.164 0.000 3.083 142 L HA 0.258 4.597 4.340 -0.000 0.000 0.286 142 L C 0.673 177.506 176.870 -0.061 0.000 1.307 142 L CA 0.157 54.868 54.840 -0.214 0.000 0.897 142 L CB 1.241 43.110 42.059 -0.317 0.000 1.306 142 L HN 0.719 nan 8.230 nan 0.000 0.569 143 G N 0.171 108.956 108.800 -0.025 0.000 2.402 143 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.300 143 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.300 143 G C 0.476 175.363 174.900 -0.022 0.000 0.987 143 G CA 0.377 45.461 45.100 -0.026 0.000 0.881 143 G HN 0.498 nan 8.290 nan 0.000 0.512 144 c N -1.543 117.060 118.600 0.006 0.000 2.480 144 c HA 0.590 5.159 4.570 -0.000 0.000 0.344 144 c C 1.098 175.178 174.090 -0.017 0.000 1.380 144 c CA -0.380 55.948 56.329 -0.001 0.000 2.386 144 c CB 1.357 43.877 42.510 0.015 0.000 2.210 144 c HN 0.462 nan 8.230 nan 0.000 0.640 145 V N 3.076 122.984 119.914 -0.010 0.000 2.326 145 V HA 0.270 4.390 4.120 -0.000 0.000 0.281 145 V C -1.975 174.168 176.094 0.081 0.000 1.015 145 V CA -0.988 61.310 62.300 -0.004 0.000 0.823 145 V CB 0.754 32.576 31.823 -0.001 0.000 1.009 145 V HN 0.785 nan 8.190 nan 0.000 0.436 146 P HA 0.186 nan 4.420 nan 0.000 0.273 146 P C -0.488 177.022 177.300 0.350 0.000 1.252 146 P CA 0.168 63.404 63.100 0.227 0.000 0.809 146 P CB 0.579 32.405 31.700 0.210 0.000 1.017 147 I N -1.171 119.603 120.570 0.340 0.000 2.689 147 I HA 0.386 4.556 4.170 -0.000 0.000 0.299 147 I C 0.839 177.058 176.117 0.170 0.000 1.059 147 I CA -0.802 60.651 61.300 0.255 0.000 1.055 147 I CB 2.165 40.303 38.000 0.230 0.000 1.243 147 I HN 0.252 nan 8.210 nan 0.000 0.425 148 A N 3.955 126.768 122.820 -0.013 0.000 1.975 148 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 148 A C 1.578 179.070 177.584 -0.154 0.000 1.170 148 A CA 0.956 52.864 52.037 -0.215 0.000 0.656 148 A CB -0.611 18.239 19.000 -0.250 0.000 0.821 148 A HN 0.885 nan 8.150 nan 0.000 0.449 149 N N 0.493 119.167 118.700 -0.044 0.000 2.024 149 N HA -0.165 4.575 4.740 -0.000 0.000 0.189 149 N C 2.088 177.587 175.510 -0.019 0.000 1.095 149 N CA 1.887 54.921 53.050 -0.027 0.000 0.890 149 N CB -0.205 38.289 38.487 0.012 0.000 1.050 149 N HN 0.552 nan 8.380 nan 0.000 0.429 150 S N 0.170 115.887 115.700 0.029 0.000 2.532 150 S HA -0.115 4.355 4.470 -0.000 0.000 0.254 150 S C 1.080 175.689 174.600 0.016 0.000 1.196 150 S CA 0.824 59.026 58.200 0.004 0.000 1.786 150 S CB -1.472 61.728 63.200 0.000 0.000 1.079 150 S HN 0.823 nan 8.310 nan 0.000 0.389 151 G N 1.368 110.240 108.800 0.120 0.000 3.341 151 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.374 151 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.374 151 G C -0.129 174.816 174.900 0.074 0.000 0.885 151 G CA 0.403 45.629 45.100 0.211 0.000 0.740 151 G HN 0.783 nan 8.290 nan 0.000 0.390 152 D N 1.252 121.659 120.400 0.012 0.000 2.158 152 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 152 D C 1.559 177.794 176.300 -0.108 0.000 0.995 152 D CA 1.410 55.294 54.000 -0.193 0.000 0.846 152 D CB -0.091 40.380 40.800 -0.549 0.000 0.941 152 D HN 0.404 nan 8.370 nan 0.000 0.456 153 F N -0.787 119.136 119.950 -0.045 0.000 2.983 153 F HA 0.394 4.921 4.527 -0.000 0.000 0.307 153 F C 1.842 177.643 175.800 0.001 0.000 1.218 153 F CA -0.009 57.988 58.000 -0.004 0.000 1.323 153 F CB 0.650 39.681 39.000 0.052 0.000 0.989 153 F HN 0.046 nan 8.300 nan 0.000 0.509 154 G N 0.111 108.955 108.800 0.073 0.000 2.343 154 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 154 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 154 G C 1.394 176.269 174.900 -0.043 0.000 0.989 154 G CA 0.581 45.681 45.100 0.001 0.000 0.627 154 G HN 0.699 nan 8.290 nan 0.000 0.549 155 G N -0.525 108.300 108.800 0.042 0.000 2.586 155 G HA2 0.437 4.397 3.960 -0.000 0.000 0.199 155 G HA3 0.437 4.397 3.960 -0.000 0.000 0.199 155 G C 0.246 174.906 174.900 -0.401 0.000 1.614 155 G CA 0.765 45.792 45.100 -0.122 0.000 0.921 155 G HN 0.564 nan 8.290 nan 0.000 0.428 156 Y N -2.451 118.004 120.300 0.258 0.000 2.576 156 Y HA 0.622 5.172 4.550 -0.000 0.000 0.346 156 Y C -1.337 174.836 175.900 0.454 0.000 1.018 156 Y CA -1.362 56.896 58.100 0.263 0.000 1.050 156 Y CB 1.947 40.516 38.460 0.183 0.000 1.280 156 Y HN 0.382 nan 8.280 nan 0.000 0.474 157 Y N 1.109 121.651 120.300 0.404 0.000 2.354 157 Y HA 0.465 5.014 4.550 -0.000 0.000 0.330 157 Y C -1.148 174.930 175.900 0.297 0.000 1.011 157 Y CA -1.868 56.458 58.100 0.376 0.000 1.099 157 Y CB 1.296 39.946 38.460 0.317 0.000 1.179 157 Y HN 0.872 nan 8.280 nan 0.000 0.442 158 C N 10.692 129.913 119.300 -0.132 0.000 2.218 158 C HA 0.343 4.803 4.460 -0.000 0.000 0.353 158 C C -1.029 173.579 174.990 -0.636 0.000 1.070 158 C CA -1.944 56.947 59.018 -0.212 0.000 1.497 158 C CB -0.642 27.126 27.740 0.046 0.000 1.951 158 C HN 0.779 nan 8.230 nan 0.000 0.493 159 P HA -0.075 nan 4.420 nan 0.000 0.231 159 P C 1.367 178.486 177.300 -0.301 0.000 1.154 159 P CA 1.133 63.916 63.100 -0.529 0.000 0.762 159 P CB -0.169 31.437 31.700 -0.156 0.000 0.790 160 c N -1.074 117.345 118.600 -0.301 0.000 2.489 160 c HA -0.047 4.523 4.570 -0.000 0.000 0.279 160 c C 1.815 175.501 174.090 -0.674 0.000 1.266 160 c CA 1.100 57.166 56.329 -0.438 0.000 1.707 160 c CB -1.857 40.444 42.510 -0.348 0.000 2.059 160 c HN 0.407 nan 8.230 nan 0.000 0.481 161 H N -1.587 117.484 119.070 0.003 0.000 2.985 161 H HA 0.412 4.968 4.556 -0.000 0.000 0.246 161 H C 0.981 176.293 175.328 -0.028 0.000 1.181 161 H CA 0.616 56.685 56.048 0.035 0.000 0.972 161 H CB 0.195 30.037 29.762 0.133 0.000 2.016 161 H HN 0.517 nan 8.280 nan 0.000 0.672 162 G N 0.423 109.203 108.800 -0.034 0.000 3.662 162 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.251 162 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.251 162 G C 0.078 174.819 174.900 -0.265 0.000 1.815 162 G CA -0.386 44.667 45.100 -0.078 0.000 1.373 162 G HN 0.412 nan 8.290 nan 0.000 0.571 163 S N 2.466 118.015 115.700 -0.251 0.000 3.964 163 S HA -0.126 4.344 4.470 -0.000 0.000 0.265 163 S C -0.011 174.530 174.600 -0.099 0.000 0.774 163 S CA 1.176 59.247 58.200 -0.215 0.000 1.337 163 S CB -0.968 62.239 63.200 0.012 0.000 1.768 163 S HN 0.832 nan 8.310 nan 0.000 0.414 164 H N 2.430 121.550 119.070 0.083 0.000 2.652 164 H HA 0.313 4.869 4.556 -0.000 0.000 0.298 164 H C -0.253 175.065 175.328 -0.018 0.000 1.076 164 H CA -0.127 56.057 56.048 0.227 0.000 1.360 164 H CB 0.271 30.199 29.762 0.276 0.000 1.421 164 H HN 0.460 nan 8.280 nan 0.000 0.464 165 Y N 2.181 122.658 120.300 0.296 0.000 2.328 165 Y HA 0.063 4.612 4.550 -0.000 0.000 0.337 165 Y C 0.993 177.060 175.900 0.277 0.000 1.008 165 Y CA -0.975 57.263 58.100 0.230 0.000 1.129 165 Y CB 0.750 39.385 38.460 0.290 0.000 1.185 165 Y HN 0.641 nan 8.280 nan 0.000 0.476 166 D N 1.211 121.768 120.400 0.262 0.000 2.223 166 D HA 0.084 4.723 4.640 -0.000 0.000 0.250 166 D C 1.329 177.817 176.300 0.314 0.000 1.287 166 D CA 0.296 54.460 54.000 0.273 0.000 0.977 166 D CB 0.409 41.314 40.800 0.174 0.000 1.177 166 D HN 0.498 nan 8.370 nan 0.000 0.536 167 A N -0.933 122.020 122.820 0.222 0.000 2.015 167 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 167 A C 2.086 179.823 177.584 0.256 0.000 1.163 167 A CA 1.638 53.779 52.037 0.175 0.000 0.646 167 A CB -0.870 18.192 19.000 0.103 0.000 0.806 167 A HN 0.432 nan 8.150 nan 0.000 0.448 168 S N -0.939 114.907 115.700 0.243 0.000 2.634 168 S HA 0.366 4.836 4.470 -0.000 0.000 0.221 168 S C 1.021 175.782 174.600 0.268 0.000 0.952 168 S CA 0.910 59.249 58.200 0.230 0.000 0.930 168 S CB -0.848 62.449 63.200 0.160 0.000 0.780 168 S HN 1.801 nan 8.310 nan 0.000 0.498 169 G N 2.001 111.022 108.800 0.369 0.000 2.326 169 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.286 169 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.286 169 G C -0.280 174.825 174.900 0.340 0.000 1.096 169 G CA -0.093 45.186 45.100 0.298 0.000 1.003 169 G HN 0.564 nan 8.290 nan 0.000 0.503 170 R N -0.969 119.757 120.500 0.376 0.000 2.686 170 R HA 0.586 4.926 4.340 -0.000 0.000 0.283 170 R C -0.036 176.298 176.300 0.057 0.000 0.978 170 R CA -1.238 55.011 56.100 0.249 0.000 0.897 170 R CB 1.692 32.060 30.300 0.114 0.000 1.192 170 R HN 0.275 nan 8.270 nan 0.000 0.457 171 I N 2.729 123.202 120.570 -0.162 0.000 2.598 171 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 171 I C 0.463 176.356 176.117 -0.375 0.000 1.140 171 I CA 0.664 61.629 61.300 -0.560 0.000 1.420 171 I CB 0.223 37.976 38.000 -0.412 0.000 1.387 171 I HN 0.593 nan 8.210 nan 0.000 0.553 172 R N 5.388 125.612 120.500 -0.459 0.000 1.972 172 R HA 0.280 4.620 4.340 -0.000 0.000 0.125 172 R C -0.121 175.998 176.300 -0.301 0.000 1.931 172 R CA -0.445 55.356 56.100 -0.498 0.000 1.656 172 R CB -0.616 28.991 30.300 -1.155 0.000 1.368 172 R HN 0.508 nan 8.270 nan 0.000 0.479 173 K N 1.019 121.306 120.400 -0.189 0.000 2.285 173 K HA 0.391 4.710 4.320 -0.000 0.000 0.286 173 K C -0.600 175.971 176.600 -0.049 0.000 1.072 173 K CA 0.321 56.650 56.287 0.069 0.000 0.913 173 K CB 0.515 33.282 32.500 0.444 0.000 1.067 173 K HN 0.595 nan 8.250 nan 0.000 0.479 174 G N 3.960 112.696 108.800 -0.107 0.000 2.361 174 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.305 174 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.305 174 G C -2.562 172.230 174.900 -0.180 0.000 1.367 174 G CA -0.811 44.187 45.100 -0.169 0.000 0.951 174 G HN 0.423 nan 8.290 nan 0.000 0.615 175 P HA 0.172 nan 4.420 nan 0.000 0.213 175 P C 1.263 178.370 177.300 -0.321 0.000 1.169 175 P CA 1.448 64.337 63.100 -0.352 0.000 0.885 175 P CB -0.196 31.118 31.700 -0.643 0.000 0.779 176 A N 2.814 125.479 122.820 -0.258 0.000 2.573 176 A HA -0.038 4.282 4.320 -0.000 0.000 0.266 176 A C -0.850 176.741 177.584 0.012 0.000 1.007 176 A CA -0.232 51.810 52.037 0.008 0.000 0.878 176 A CB -1.072 18.040 19.000 0.186 0.000 0.886 176 A HN 0.275 nan 8.150 nan 0.000 0.507 177 P HA -0.158 nan 4.420 nan 0.000 0.199 177 P C 0.532 177.921 177.300 0.149 0.000 1.118 177 P CA 1.100 64.272 63.100 0.120 0.000 0.913 177 P CB -0.189 31.669 31.700 0.263 0.000 0.738 178 Y N 0.001 120.330 120.300 0.048 0.000 2.245 178 Y HA 0.041 4.590 4.550 -0.000 0.000 0.355 178 Y C 1.686 177.663 175.900 0.129 0.000 1.278 178 Y CA 0.015 58.156 58.100 0.068 0.000 1.593 178 Y CB -0.957 37.544 38.460 0.067 0.000 1.393 178 Y HN 0.054 nan 8.280 nan 0.000 0.662 179 N N 0.373 119.268 118.700 0.327 0.000 2.508 179 N HA 0.251 4.991 4.740 -0.000 0.000 0.285 179 N C -0.793 174.896 175.510 0.297 0.000 1.144 179 N CA -0.657 52.601 53.050 0.346 0.000 0.978 179 N CB 0.829 39.459 38.487 0.238 0.000 1.180 179 N HN 0.439 nan 8.380 nan 0.000 0.484 180 L N 0.846 122.215 121.223 0.242 0.000 2.640 180 L HA -0.095 4.245 4.340 -0.000 0.000 0.280 180 L C 1.375 178.265 176.870 0.033 0.000 1.229 180 L CA 0.463 55.289 54.840 -0.024 0.000 0.919 180 L CB -0.152 41.742 42.059 -0.276 0.000 1.168 180 L HN 0.516 nan 8.230 nan 0.000 0.496 181 E N 3.053 123.261 120.200 0.013 0.000 2.442 181 E HA 0.095 4.444 4.350 -0.000 0.000 0.262 181 E C -1.099 175.522 176.600 0.035 0.000 1.004 181 E CA -0.435 55.982 56.400 0.029 0.000 0.928 181 E CB 0.878 30.583 29.700 0.008 0.000 0.937 181 E HN 0.331 nan 8.360 nan 0.000 0.446 182 V N 7.629 127.572 119.914 0.048 0.000 2.334 182 V HA 0.322 4.442 4.120 -0.000 0.000 0.281 182 V C -1.610 174.455 176.094 -0.049 0.000 1.016 182 V CA -1.316 61.015 62.300 0.051 0.000 0.832 182 V CB 0.897 32.785 31.823 0.108 0.000 0.999 182 V HN 0.785 nan 8.190 nan 0.000 0.439 183 P HA 0.306 nan 4.420 nan 0.000 0.293 183 P C -0.208 176.767 177.300 -0.540 0.000 1.304 183 P CA -0.343 62.641 63.100 -0.194 0.000 0.767 183 P CB 0.709 32.306 31.700 -0.170 0.000 1.247 184 T N 0.966 115.285 114.554 -0.392 0.000 2.869 184 T HA 0.429 4.779 4.350 -0.000 0.000 0.295 184 T C -0.253 174.159 174.700 -0.480 0.000 0.987 184 T CA 0.467 62.293 62.100 -0.457 0.000 1.109 184 T CB -0.263 68.504 68.868 -0.167 0.000 0.932 184 T HN 0.401 nan 8.240 nan 0.000 0.518 185 Y N -0.547 119.666 120.300 -0.145 0.000 2.967 185 Y HA 0.739 5.289 4.550 -0.000 0.000 0.311 185 Y C -0.729 175.054 175.900 -0.195 0.000 1.555 185 Y CA -1.692 56.262 58.100 -0.244 0.000 1.084 185 Y CB 0.901 39.159 38.460 -0.337 0.000 1.508 185 Y HN 0.689 nan 8.280 nan 0.000 0.457 186 Q N -0.469 119.300 119.800 -0.052 0.000 2.994 186 Q HA 0.356 4.696 4.340 -0.000 0.000 0.287 186 Q C -2.396 173.369 176.000 -0.392 0.000 0.916 186 Q CA -0.662 55.114 55.803 -0.045 0.000 0.806 186 Q CB 0.746 29.498 28.738 0.023 0.000 1.711 186 Q HN 0.618 nan 8.270 nan 0.000 0.477 187 F N 0.663 120.591 119.950 -0.038 0.000 2.739 187 F HA 0.333 4.859 4.527 -0.000 0.000 0.345 187 F C 0.795 176.573 175.800 -0.037 0.000 1.373 187 F CA -0.553 57.409 58.000 -0.064 0.000 1.160 187 F CB 1.328 40.287 39.000 -0.068 0.000 1.137 187 F HN 0.417 nan 8.300 nan 0.000 0.524 188 V N 0.550 120.507 119.914 0.071 0.000 3.383 188 V HA 0.087 4.207 4.120 -0.000 0.000 0.272 188 V C 1.246 177.363 176.094 0.039 0.000 1.181 188 V CA 0.992 63.323 62.300 0.052 0.000 1.171 188 V CB -0.843 30.991 31.823 0.019 0.000 0.800 188 V HN 0.604 nan 8.190 nan 0.000 0.515 189 G N -0.924 107.902 108.800 0.043 0.000 2.562 189 G HA2 0.222 4.182 3.960 -0.000 0.000 0.298 189 G HA3 0.222 4.182 3.960 -0.000 0.000 0.298 189 G C -0.038 174.896 174.900 0.057 0.000 1.499 189 G CA -0.386 44.732 45.100 0.029 0.000 1.036 189 G HN 0.027 nan 8.290 nan 0.000 0.543 190 D N 1.983 122.451 120.400 0.114 0.000 2.192 190 D HA -0.184 4.456 4.640 -0.000 0.000 0.189 190 D C 1.759 178.129 176.300 0.117 0.000 1.007 190 D CA 2.022 56.125 54.000 0.173 0.000 0.859 190 D CB 0.190 41.061 40.800 0.118 0.000 0.936 190 D HN 0.615 nan 8.370 nan 0.000 0.447 191 D N -0.015 120.420 120.400 0.060 0.000 2.368 191 D HA -0.012 4.628 4.640 -0.000 0.000 0.250 191 D C 0.496 176.770 176.300 -0.044 0.000 1.142 191 D CA 0.219 54.236 54.000 0.028 0.000 0.925 191 D CB -0.438 40.380 40.800 0.031 0.000 0.896 191 D HN 0.251 nan 8.370 nan 0.000 0.525 192 L N -0.697 120.477 121.223 -0.081 0.000 2.545 192 L HA 0.432 4.772 4.340 -0.000 0.000 0.258 192 L C -1.522 175.161 176.870 -0.312 0.000 0.942 192 L CA -1.165 53.566 54.840 -0.180 0.000 0.855 192 L CB 2.884 44.866 42.059 -0.128 0.000 1.374 192 L HN -0.180 nan 8.230 nan 0.000 0.411 193 V N 3.235 122.881 119.914 -0.446 0.000 2.623 193 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 193 V C -1.237 174.581 176.094 -0.460 0.000 1.054 193 V CA -0.348 61.564 62.300 -0.648 0.000 0.882 193 V CB 2.350 33.641 31.823 -0.888 0.000 1.002 193 V HN 0.412 nan 8.190 nan 0.000 0.424 194 V N 7.618 127.306 119.914 -0.377 0.000 2.311 194 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 194 V C -0.169 175.772 176.094 -0.254 0.000 1.022 194 V CA -0.387 61.755 62.300 -0.264 0.000 0.830 194 V CB 1.793 33.516 31.823 -0.166 0.000 1.012 194 V HN 0.700 nan 8.190 nan 0.000 0.452 195 V N 5.186 124.896 119.914 -0.339 0.000 2.383 195 V HA 0.959 5.079 4.120 -0.000 0.000 0.275 195 V C 0.702 176.664 176.094 -0.219 0.000 1.036 195 V CA 0.517 62.535 62.300 -0.470 0.000 0.889 195 V CB 0.522 31.760 31.823 -0.975 0.000 0.985 195 V HN 1.165 nan 8.190 nan 0.000 0.459 196 G N 0.000 108.814 108.800 0.023 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.295 45.100 0.325 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925