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 3eca_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.854 176.870 -0.026 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 2 P HA 0.341 nan 4.420 nan 0.000 0.272 2 P C -0.988 176.279 177.300 -0.055 0.000 1.240 2 P CA -0.379 62.695 63.100 -0.044 0.000 0.791 2 P CB 0.408 32.080 31.700 -0.047 0.000 0.978 3 N N 0.667 119.325 118.700 -0.070 0.000 2.422 3 N HA 0.329 5.069 4.740 -0.001 0.000 0.266 3 N C -0.653 174.781 175.510 -0.127 0.000 1.007 3 N CA -0.232 52.765 53.050 -0.089 0.000 0.941 3 N CB 0.310 38.740 38.487 -0.094 0.000 1.115 3 N HN 0.222 nan 8.380 nan 0.000 0.492 4 I N 1.626 122.125 120.570 -0.118 0.000 2.465 4 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 4 I C 0.061 176.095 176.117 -0.138 0.000 1.014 4 I CA -0.506 60.712 61.300 -0.136 0.000 1.093 4 I CB 1.569 39.517 38.000 -0.086 0.000 1.267 4 I HN 0.351 nan 8.210 nan 0.000 0.431 5 T N 6.383 120.818 114.554 -0.200 0.000 2.795 5 T HA 0.540 4.890 4.350 -0.001 0.000 0.282 5 T C 0.081 174.778 174.700 -0.005 0.000 0.980 5 T CA -0.379 61.645 62.100 -0.126 0.000 1.012 5 T CB 1.261 69.993 68.868 -0.226 0.000 0.936 5 T HN 0.128 nan 8.240 nan 0.000 0.457 6 I N 4.373 124.961 120.570 0.031 0.000 2.312 6 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 6 I C -0.111 176.057 176.117 0.086 0.000 1.008 6 I CA -1.140 60.196 61.300 0.060 0.000 1.226 6 I CB 0.659 38.684 38.000 0.041 0.000 1.371 6 I HN 0.500 nan 8.210 nan 0.000 0.468 7 L N 5.945 127.238 121.223 0.117 0.000 2.262 7 L HA 0.653 4.992 4.340 -0.001 0.000 0.288 7 L C 0.528 177.449 176.870 0.084 0.000 1.035 7 L CA -0.568 54.338 54.840 0.109 0.000 0.820 7 L CB 1.305 43.446 42.059 0.138 0.000 1.204 7 L HN 0.660 nan 8.230 nan 0.000 0.424 8 A N 1.804 124.662 122.820 0.063 0.000 2.293 8 A HA 0.641 4.961 4.320 -0.001 0.000 0.302 8 A C 0.755 178.360 177.584 0.035 0.000 1.119 8 A CA 0.014 52.081 52.037 0.050 0.000 0.823 8 A CB 0.867 19.890 19.000 0.039 0.000 1.097 8 A HN 0.819 nan 8.150 nan 0.000 0.491 9 T N -2.138 112.424 114.554 0.013 0.000 3.041 9 T HA 0.542 4.892 4.350 -0.001 0.000 0.276 9 T C 0.887 175.549 174.700 -0.064 0.000 0.948 9 T CA 1.101 63.183 62.100 -0.031 0.000 0.885 9 T CB -0.176 68.650 68.868 -0.070 0.000 1.175 9 T HN 2.534 nan 8.240 nan 0.000 0.529 10 G N 0.239 109.018 108.800 -0.036 0.000 2.301 10 G HA2 0.451 4.410 3.960 -0.001 0.000 0.194 10 G HA3 0.451 4.410 3.960 -0.001 0.000 0.194 10 G C 0.205 175.103 174.900 -0.004 0.000 1.266 10 G CA 0.102 45.184 45.100 -0.029 0.000 1.210 10 G HN 1.927 nan 8.290 nan 0.000 0.524 11 G N -2.929 105.873 108.800 0.005 0.000 2.610 11 G HA2 0.299 4.258 3.960 -0.001 0.000 0.304 11 G HA3 0.299 4.258 3.960 -0.001 0.000 0.304 11 G C 0.686 175.662 174.900 0.127 0.000 1.309 11 G CA 0.736 45.877 45.100 0.068 0.000 0.906 11 G HN 1.815 nan 8.290 nan 0.000 0.521 12 T N 0.153 114.820 114.554 0.190 0.000 3.067 12 T HA 0.106 4.456 4.350 -0.001 0.000 0.261 12 T C 2.340 177.144 174.700 0.174 0.000 1.110 12 T CA 1.215 63.483 62.100 0.279 0.000 1.113 12 T CB -0.093 68.962 68.868 0.311 0.000 0.917 12 T HN 0.596 nan 8.240 nan 0.000 0.499 13 I N 0.535 121.182 120.570 0.129 0.000 3.176 13 I HA 0.039 4.208 4.170 -0.001 0.000 0.275 13 I C 1.739 177.908 176.117 0.087 0.000 1.298 13 I CA 0.558 61.916 61.300 0.096 0.000 1.445 13 I CB -0.040 38.013 38.000 0.088 0.000 1.075 13 I HN 0.176 nan 8.210 nan 0.000 0.482 14 A N -0.256 122.623 122.820 0.098 0.000 2.427 14 A HA 0.379 4.698 4.320 -0.001 0.000 0.225 14 A C 1.473 179.124 177.584 0.112 0.000 1.257 14 A CA 0.357 52.444 52.037 0.083 0.000 0.985 14 A CB -0.338 18.698 19.000 0.060 0.000 1.136 14 A HN 0.340 nan 8.150 nan 0.000 0.538 15 G N 1.397 110.302 108.800 0.175 0.000 2.472 15 G HA2 0.392 4.352 3.960 -0.001 0.000 0.291 15 G HA3 0.392 4.352 3.960 -0.001 0.000 0.291 15 G C 0.577 175.688 174.900 0.352 0.000 0.898 15 G CA 0.386 45.684 45.100 0.330 0.000 1.645 15 G HN 0.671 nan 8.290 nan 0.000 0.459 16 G N 1.965 110.912 108.800 0.245 0.000 2.367 16 G HA2 0.483 4.442 3.960 -0.001 0.000 0.282 16 G HA3 0.483 4.442 3.960 -0.001 0.000 0.282 16 G C 0.842 175.909 174.900 0.279 0.000 1.140 16 G CA 0.166 45.376 45.100 0.183 0.000 1.088 16 G HN 0.748 nan 8.290 nan 0.000 0.431 17 G N 1.648 110.565 108.800 0.195 0.000 2.614 17 G HA2 0.185 4.144 3.960 -0.001 0.000 0.239 17 G HA3 0.185 4.144 3.960 -0.001 0.000 0.239 17 G C 0.627 175.607 174.900 0.134 0.000 1.240 17 G CA -0.402 44.783 45.100 0.141 0.000 0.842 17 G HN 0.512 nan 8.290 nan 0.000 0.584 18 D N -0.924 119.555 120.400 0.131 0.000 2.194 18 D HA 0.047 4.687 4.640 -0.001 0.000 0.204 18 D C 1.369 177.697 176.300 0.046 0.000 0.964 18 D CA 1.622 55.673 54.000 0.085 0.000 0.846 18 D CB 0.370 41.221 40.800 0.085 0.000 0.962 18 D HN 0.484 nan 8.370 nan 0.000 0.490 19 S N -1.822 113.895 115.700 0.029 0.000 2.671 19 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 19 S C 0.713 175.306 174.600 -0.012 0.000 1.166 19 S CA -0.188 58.018 58.200 0.009 0.000 0.868 19 S CB 1.181 64.386 63.200 0.010 0.000 1.190 19 S HN -0.060 nan 8.310 nan 0.000 0.494 20 A N 0.761 123.574 122.820 -0.012 0.000 1.873 20 A HA 0.141 4.461 4.320 -0.001 0.000 0.215 20 A C 1.870 179.439 177.584 -0.024 0.000 1.186 20 A CA 2.205 54.231 52.037 -0.020 0.000 0.616 20 A CB -1.490 17.502 19.000 -0.013 0.000 0.823 20 A HN 0.867 nan 8.150 nan 0.000 0.442 21 T N -0.325 114.220 114.554 -0.016 0.000 3.065 21 T HA 0.128 4.478 4.350 -0.001 0.000 0.252 21 T C 0.610 175.302 174.700 -0.013 0.000 1.099 21 T CA 0.333 62.425 62.100 -0.014 0.000 1.063 21 T CB 0.025 68.889 68.868 -0.007 0.000 0.948 21 T HN 0.287 nan 8.240 nan 0.000 0.506 22 K N 1.687 122.079 120.400 -0.013 0.000 2.281 22 K HA 0.379 4.698 4.320 -0.001 0.000 0.272 22 K C 0.332 176.914 176.600 -0.030 0.000 1.048 22 K CA -0.223 56.062 56.287 -0.003 0.000 0.898 22 K CB 1.302 33.814 32.500 0.021 0.000 1.128 22 K HN -0.022 nan 8.250 nan 0.000 0.460 23 S N 1.461 117.150 115.700 -0.018 0.000 2.496 23 S HA -0.060 4.409 4.470 -0.001 0.000 0.224 23 S C 0.667 175.334 174.600 0.113 0.000 0.996 23 S CA 0.057 58.234 58.200 -0.039 0.000 0.927 23 S CB -0.146 63.046 63.200 -0.013 0.000 0.774 23 S HN 0.692 nan 8.310 nan 0.000 0.524 24 N N 1.672 120.457 118.700 0.142 0.000 2.520 24 N HA 0.289 5.029 4.740 -0.001 0.000 0.273 24 N C -0.531 175.188 175.510 0.347 0.000 1.155 24 N CA -0.018 53.161 53.050 0.215 0.000 0.967 24 N CB 0.686 39.237 38.487 0.107 0.000 1.092 24 N HN 0.379 nan 8.380 nan 0.000 0.457 25 Y N -2.189 118.115 120.300 0.008 0.000 2.972 25 Y HA 0.413 4.962 4.550 -0.001 0.000 0.387 25 Y C -1.854 174.051 175.900 0.008 0.000 1.212 25 Y CA -1.146 56.960 58.100 0.009 0.000 1.147 25 Y CB 0.324 38.791 38.460 0.013 0.000 1.561 25 Y HN 0.437 nan 8.280 nan 0.000 0.454 26 T N 1.767 116.154 114.554 -0.278 0.000 2.863 26 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 26 T C -1.296 173.231 174.700 -0.289 0.000 1.009 26 T CA -0.653 61.236 62.100 -0.353 0.000 0.989 26 T CB 1.851 70.627 68.868 -0.153 0.000 1.004 26 T HN 0.635 nan 8.240 nan 0.000 0.455 27 V N 2.483 122.216 119.914 -0.301 0.000 2.465 27 V HA 0.684 4.803 4.120 -0.001 0.000 0.279 27 V C 0.753 176.813 176.094 -0.056 0.000 1.045 27 V CA 0.175 62.403 62.300 -0.121 0.000 0.938 27 V CB 0.899 32.649 31.823 -0.122 0.000 0.986 27 V HN 1.240 nan 8.190 nan 0.000 0.467 28 G N 4.778 113.576 108.800 -0.004 0.000 2.884 28 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.261 28 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.261 28 G C -0.046 174.856 174.900 0.002 0.000 1.025 28 G CA 0.129 45.227 45.100 -0.004 0.000 1.228 28 G HN 0.705 nan 8.290 nan 0.000 0.558 29 K N -0.480 119.933 120.400 0.022 0.000 2.431 29 K HA 0.382 4.702 4.320 -0.001 0.000 0.213 29 K C 1.674 178.289 176.600 0.024 0.000 1.258 29 K CA 0.815 57.115 56.287 0.023 0.000 0.845 29 K CB 0.212 32.735 32.500 0.038 0.000 1.498 29 K HN 0.919 nan 8.250 nan 0.000 0.451 30 V N -0.249 119.684 119.914 0.032 0.000 3.295 30 V HA 0.742 4.861 4.120 -0.001 0.000 0.308 30 V C 0.099 176.210 176.094 0.027 0.000 1.068 30 V CA -0.454 61.864 62.300 0.030 0.000 1.062 30 V CB 1.263 33.108 31.823 0.036 0.000 1.162 30 V HN 0.311 nan 8.190 nan 0.000 0.456 31 G N -0.812 108.003 108.800 0.026 0.000 2.667 31 G HA2 0.560 4.519 3.960 -0.001 0.000 0.298 31 G HA3 0.560 4.519 3.960 -0.001 0.000 0.298 31 G C 0.316 175.232 174.900 0.027 0.000 1.377 31 G CA -0.083 45.032 45.100 0.025 0.000 0.964 31 G HN 1.862 nan 8.290 nan 0.000 0.493 32 V N -0.143 119.789 119.914 0.029 0.000 2.365 32 V HA -0.371 3.749 4.120 -0.001 0.000 0.267 32 V C 2.123 178.233 176.094 0.027 0.000 1.150 32 V CA 2.938 65.256 62.300 0.031 0.000 1.119 32 V CB -0.960 30.883 31.823 0.032 0.000 0.776 32 V HN 0.674 nan 8.190 nan 0.000 0.455 33 E N 2.171 122.385 120.200 0.023 0.000 2.152 33 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 33 E C 1.698 178.311 176.600 0.022 0.000 0.983 33 E CA 1.176 57.587 56.400 0.020 0.000 0.818 33 E CB -0.543 29.167 29.700 0.017 0.000 0.758 33 E HN 1.039 nan 8.360 nan 0.000 0.467 34 N N 0.087 118.801 118.700 0.024 0.000 2.276 34 N HA 0.045 4.784 4.740 -0.001 0.000 0.212 34 N C 0.845 176.374 175.510 0.031 0.000 1.127 34 N CA 0.147 53.212 53.050 0.026 0.000 0.834 34 N CB -0.078 38.423 38.487 0.024 0.000 1.014 34 N HN 0.161 nan 8.380 nan 0.000 0.491 35 L N -0.752 120.491 121.223 0.034 0.000 2.130 35 L HA 0.126 4.465 4.340 -0.001 0.000 0.200 35 L C 2.095 178.991 176.870 0.044 0.000 1.075 35 L CA 0.375 55.239 54.840 0.041 0.000 0.768 35 L CB -0.443 41.641 42.059 0.042 0.000 0.933 35 L HN 0.150 nan 8.230 nan 0.000 0.451 36 V N 0.478 120.415 119.914 0.038 0.000 2.720 36 V HA -0.211 3.908 4.120 -0.001 0.000 0.256 36 V C 2.034 178.152 176.094 0.040 0.000 1.082 36 V CA 1.747 64.072 62.300 0.041 0.000 1.101 36 V CB -0.500 31.342 31.823 0.031 0.000 0.693 36 V HN 0.484 nan 8.190 nan 0.000 0.479 37 N N 0.659 119.379 118.700 0.033 0.000 2.300 37 N HA 0.050 4.789 4.740 -0.001 0.000 0.179 37 N C 1.766 177.294 175.510 0.030 0.000 1.016 37 N CA 1.450 54.517 53.050 0.028 0.000 0.876 37 N CB -0.169 38.331 38.487 0.023 0.000 0.979 37 N HN 0.599 nan 8.380 nan 0.000 0.432 38 A N 0.183 123.025 122.820 0.035 0.000 2.021 38 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 38 A C 1.109 178.720 177.584 0.044 0.000 1.163 38 A CA 0.504 52.563 52.037 0.036 0.000 0.676 38 A CB 0.212 19.235 19.000 0.038 0.000 0.818 38 A HN 0.094 nan 8.150 nan 0.000 0.453 39 V N 0.427 120.376 119.914 0.058 0.000 2.315 39 V HA 0.375 4.495 4.120 -0.001 0.000 0.265 39 V C -2.518 173.627 176.094 0.085 0.000 1.019 39 V CA -1.663 60.685 62.300 0.080 0.000 0.824 39 V CB 1.444 33.335 31.823 0.113 0.000 1.072 39 V HN 0.153 nan 8.190 nan 0.000 0.448 40 P HA -0.106 nan 4.420 nan 0.000 0.222 40 P C 1.211 178.558 177.300 0.078 0.000 1.147 40 P CA 1.115 64.248 63.100 0.054 0.000 0.790 40 P CB 0.293 32.012 31.700 0.033 0.000 0.780 41 Q N -1.072 118.790 119.800 0.104 0.000 2.291 41 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 41 Q C 1.842 177.992 176.000 0.250 0.000 0.976 41 Q CA 0.898 56.801 55.803 0.167 0.000 0.875 41 Q CB -1.223 27.584 28.738 0.116 0.000 0.927 41 Q HN 0.163 nan 8.270 nan 0.000 0.450 42 L N 0.811 122.158 121.223 0.206 0.000 2.043 42 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 42 L C 1.651 178.561 176.870 0.066 0.000 1.075 42 L CA 1.849 56.759 54.840 0.118 0.000 0.752 42 L CB -0.633 41.473 42.059 0.079 0.000 0.891 42 L HN 0.180 nan 8.230 nan 0.000 0.432 43 K N -0.556 119.883 120.400 0.064 0.000 2.442 43 K HA -0.138 4.182 4.320 -0.001 0.000 0.198 43 K C 1.096 177.721 176.600 0.041 0.000 1.044 43 K CA 0.971 57.281 56.287 0.039 0.000 0.948 43 K CB -0.116 32.404 32.500 0.034 0.000 0.762 43 K HN 0.403 nan 8.250 nan 0.000 0.472 44 D N 0.196 120.636 120.400 0.067 0.000 2.354 44 D HA 0.011 4.650 4.640 -0.001 0.000 0.209 44 D C 1.614 177.941 176.300 0.045 0.000 1.015 44 D CA 0.692 54.729 54.000 0.062 0.000 0.867 44 D CB 0.381 41.233 40.800 0.086 0.000 0.933 44 D HN 0.400 nan 8.370 nan 0.000 0.520 45 I N -3.560 117.025 120.570 0.024 0.000 4.471 45 I HA 0.480 4.649 4.170 -0.001 0.000 0.326 45 I C 0.504 176.597 176.117 -0.040 0.000 1.300 45 I CA -0.326 60.959 61.300 -0.025 0.000 1.237 45 I CB 0.760 38.701 38.000 -0.098 0.000 1.195 45 I HN -0.205 nan 8.210 nan 0.000 0.427 46 A N 1.585 124.386 122.820 -0.032 0.000 2.587 46 A HA 0.589 4.909 4.320 -0.001 0.000 0.293 46 A C -1.423 176.146 177.584 -0.025 0.000 1.087 46 A CA -0.562 51.452 52.037 -0.038 0.000 0.692 46 A CB 1.182 20.149 19.000 -0.056 0.000 1.291 46 A HN 0.188 nan 8.150 nan 0.000 0.407 47 N N 1.186 119.867 118.700 -0.031 0.000 2.602 47 N HA 0.370 5.109 4.740 -0.001 0.000 0.238 47 N C -1.073 174.416 175.510 -0.035 0.000 1.084 47 N CA 0.000 53.035 53.050 -0.026 0.000 0.952 47 N CB 0.435 38.906 38.487 -0.027 0.000 1.244 47 N HN 0.332 nan 8.380 nan 0.000 0.512 48 V N 3.744 123.642 119.914 -0.026 0.000 2.461 48 V HA 0.247 4.367 4.120 -0.001 0.000 0.275 48 V C 0.542 176.622 176.094 -0.023 0.000 1.047 48 V CA -0.506 61.778 62.300 -0.027 0.000 0.955 48 V CB 0.843 32.659 31.823 -0.012 0.000 0.988 48 V HN 0.515 nan 8.190 nan 0.000 0.471 49 K N 3.640 124.021 120.400 -0.031 0.000 2.292 49 K HA 0.713 5.033 4.320 -0.001 0.000 0.257 49 K C -0.236 176.358 176.600 -0.009 0.000 0.940 49 K CA -0.448 55.825 56.287 -0.023 0.000 0.811 49 K CB 1.857 34.334 32.500 -0.038 0.000 1.120 49 K HN 0.845 nan 8.250 nan 0.000 0.428 50 G N 3.465 112.269 108.800 0.007 0.000 2.590 50 G HA2 0.412 4.371 3.960 -0.001 0.000 0.310 50 G HA3 0.412 4.371 3.960 -0.001 0.000 0.310 50 G C -1.346 173.572 174.900 0.029 0.000 1.347 50 G CA -0.530 44.583 45.100 0.022 0.000 0.963 50 G HN 0.671 nan 8.290 nan 0.000 0.494 51 E N 0.883 121.109 120.200 0.043 0.000 2.312 51 E HA 0.378 4.728 4.350 -0.001 0.000 0.267 51 E C -1.069 175.558 176.600 0.046 0.000 0.894 51 E CA -0.998 55.428 56.400 0.043 0.000 0.773 51 E CB 2.635 32.366 29.700 0.052 0.000 1.241 51 E HN 0.362 nan 8.360 nan 0.000 0.432 52 Q N 1.621 121.443 119.800 0.037 0.000 2.331 52 Q HA 0.190 4.529 4.340 -0.001 0.000 0.257 52 Q C -0.251 175.767 176.000 0.031 0.000 0.957 52 Q CA -0.162 55.660 55.803 0.031 0.000 0.923 52 Q CB 1.629 30.380 28.738 0.022 0.000 1.212 52 Q HN 0.530 nan 8.270 nan 0.000 0.443 53 V N 4.210 124.144 119.914 0.033 0.000 2.795 53 V HA 0.353 4.472 4.120 -0.001 0.000 0.243 53 V C 0.250 176.353 176.094 0.016 0.000 1.069 53 V CA 1.452 63.771 62.300 0.032 0.000 1.089 53 V CB 0.592 32.442 31.823 0.045 0.000 0.756 53 V HN 0.615 nan 8.190 nan 0.000 0.471 54 V N -1.309 118.609 119.914 0.007 0.000 3.258 54 V HA 0.660 4.780 4.120 -0.001 0.000 0.298 54 V C -1.401 174.684 176.094 -0.016 0.000 1.489 54 V CA -0.504 61.790 62.300 -0.010 0.000 1.062 54 V CB 1.496 33.307 31.823 -0.021 0.000 1.116 54 V HN 0.405 nan 8.190 nan 0.000 0.464 55 N N 0.530 119.215 118.700 -0.026 0.000 2.653 55 N HA 0.728 5.467 4.740 -0.001 0.000 0.261 55 N C -0.993 174.492 175.510 -0.042 0.000 1.216 55 N CA -0.230 52.804 53.050 -0.028 0.000 0.784 55 N CB 0.984 39.463 38.487 -0.014 0.000 1.327 55 N HN 1.077 nan 8.380 nan 0.000 0.539 56 I N -1.446 119.087 120.570 -0.062 0.000 3.264 56 I HA 0.837 5.007 4.170 -0.001 0.000 0.315 56 I C 0.337 176.408 176.117 -0.077 0.000 1.154 56 I CA -1.509 59.749 61.300 -0.070 0.000 0.962 56 I CB 1.792 39.745 38.000 -0.078 0.000 1.265 56 I HN 0.290 nan 8.210 nan 0.000 0.463 57 G N 0.882 109.641 108.800 -0.069 0.000 2.364 57 G HA2 0.328 4.287 3.960 -0.001 0.000 0.267 57 G HA3 0.328 4.287 3.960 -0.001 0.000 0.267 57 G C 0.842 175.707 174.900 -0.057 0.000 1.233 57 G CA 0.087 45.152 45.100 -0.058 0.000 0.885 57 G HN 0.912 nan 8.290 nan 0.000 0.490 58 S N 1.690 117.367 115.700 -0.039 0.000 2.500 58 S HA -0.183 4.286 4.470 -0.001 0.000 0.239 58 S C 1.954 176.582 174.600 0.047 0.000 0.989 58 S CA 1.213 59.408 58.200 -0.009 0.000 0.951 58 S CB -0.097 63.162 63.200 0.098 0.000 0.759 58 S HN 0.755 nan 8.310 nan 0.000 0.523 59 Q N 1.173 120.988 119.800 0.026 0.000 2.364 59 Q HA -0.111 4.229 4.340 -0.001 0.000 0.209 59 Q C 0.186 176.174 176.000 -0.019 0.000 0.977 59 Q CA 1.380 57.192 55.803 0.015 0.000 0.885 59 Q CB -0.542 28.197 28.738 0.000 0.000 0.941 59 Q HN 0.512 nan 8.270 nan 0.000 0.464 60 D N 0.345 120.720 120.400 -0.041 0.000 2.363 60 D HA 0.123 4.762 4.640 -0.001 0.000 0.214 60 D C 0.218 176.455 176.300 -0.105 0.000 1.093 60 D CA -0.245 53.713 54.000 -0.070 0.000 0.837 60 D CB 0.019 40.776 40.800 -0.070 0.000 0.948 60 D HN 0.202 nan 8.370 nan 0.000 0.507 61 M N 2.168 121.713 119.600 -0.092 0.000 2.246 61 M HA 0.004 4.483 4.480 -0.001 0.000 0.327 61 M C -0.003 176.094 176.300 -0.339 0.000 1.090 61 M CA 0.347 55.554 55.300 -0.156 0.000 1.087 61 M CB 0.214 32.825 32.600 0.019 0.000 1.587 61 M HN 0.050 nan 8.290 nan 0.000 0.444 62 N N 0.695 119.080 118.700 -0.524 0.000 2.934 62 N HA 0.395 5.134 4.740 -0.001 0.000 0.253 62 N C -0.685 174.320 175.510 -0.841 0.000 1.466 62 N CA -0.714 51.962 53.050 -0.624 0.000 0.858 62 N CB 0.320 38.602 38.487 -0.342 0.000 1.459 62 N HN 0.491 nan 8.380 nan 0.000 0.532 63 D N -0.243 119.761 120.400 -0.660 0.000 2.149 63 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 63 D C 0.803 176.933 176.300 -0.284 0.000 0.990 63 D CA 1.473 55.175 54.000 -0.496 0.000 0.839 63 D CB -0.452 40.186 40.800 -0.271 0.000 0.948 63 D HN 0.614 nan 8.370 nan 0.000 0.460 64 N N -0.087 118.479 118.700 -0.224 0.000 2.058 64 N HA -0.115 4.624 4.740 -0.001 0.000 0.191 64 N C 1.915 177.376 175.510 -0.081 0.000 1.037 64 N CA 1.020 54.001 53.050 -0.115 0.000 0.848 64 N CB -0.010 38.420 38.487 -0.095 0.000 1.021 64 N HN -0.045 nan 8.380 nan 0.000 0.422 65 V N 0.205 120.048 119.914 -0.119 0.000 2.392 65 V HA -0.222 3.897 4.120 -0.001 0.000 0.249 65 V C 1.734 177.888 176.094 0.100 0.000 1.059 65 V CA 1.359 63.647 62.300 -0.020 0.000 1.051 65 V CB -0.662 31.144 31.823 -0.029 0.000 0.658 65 V HN 0.463 nan 8.190 nan 0.000 0.455 66 W N 0.039 121.193 121.300 -0.242 0.000 2.355 66 W HA -0.063 4.597 4.660 -0.001 0.000 0.309 66 W C 2.328 178.730 176.519 -0.195 0.000 1.206 66 W CA 0.776 57.855 57.345 -0.443 0.000 1.284 66 W CB -1.329 27.419 29.460 -1.186 0.000 1.145 66 W HN 0.209 nan 8.180 nan 0.000 0.502 67 L N -0.184 121.089 121.223 0.084 0.000 2.017 67 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 67 L C 2.758 179.707 176.870 0.133 0.000 1.073 67 L CA 2.168 57.110 54.840 0.169 0.000 0.745 67 L CB -1.519 40.599 42.059 0.097 0.000 0.894 67 L HN 0.078 nan 8.230 nan 0.000 0.432 68 T N -0.879 113.725 114.554 0.084 0.000 2.708 68 T HA -0.218 4.132 4.350 -0.001 0.000 0.266 68 T C 1.922 176.666 174.700 0.073 0.000 1.037 68 T CA 1.226 63.365 62.100 0.064 0.000 1.146 68 T CB -0.275 68.617 68.868 0.040 0.000 0.865 68 T HN 0.099 nan 8.240 nan 0.000 0.435 69 L N 1.597 122.877 121.223 0.094 0.000 2.043 69 L HA 0.100 4.440 4.340 -0.001 0.000 0.212 69 L C 2.914 179.812 176.870 0.046 0.000 1.075 69 L CA 2.048 56.937 54.840 0.080 0.000 0.752 69 L CB -1.275 40.863 42.059 0.132 0.000 0.891 69 L HN 0.466 nan 8.230 nan 0.000 0.432 70 A N -1.153 121.732 122.820 0.109 0.000 1.872 70 A HA -0.192 4.127 4.320 -0.001 0.000 0.214 70 A C 2.301 179.889 177.584 0.007 0.000 1.187 70 A CA 1.674 53.748 52.037 0.061 0.000 0.614 70 A CB -0.395 18.705 19.000 0.168 0.000 0.826 70 A HN 0.446 nan 8.150 nan 0.000 0.442 71 K N -0.208 120.217 120.400 0.043 0.000 2.026 71 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 71 K C 2.150 178.756 176.600 0.009 0.000 1.048 71 K CA 1.284 57.586 56.287 0.024 0.000 0.929 71 K CB -0.152 32.373 32.500 0.042 0.000 0.713 71 K HN 0.153 nan 8.250 nan 0.000 0.439 72 K N 1.270 121.678 120.400 0.014 0.000 2.015 72 K HA -0.181 4.139 4.320 -0.001 0.000 0.216 72 K C 2.084 178.674 176.600 -0.018 0.000 1.052 72 K CA 1.706 58.007 56.287 0.023 0.000 0.937 72 K CB -0.532 31.988 32.500 0.033 0.000 0.719 72 K HN 0.159 nan 8.250 nan 0.000 0.446 73 I N 1.501 121.967 120.570 -0.173 0.000 2.264 73 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 73 I C 2.020 178.009 176.117 -0.213 0.000 1.111 73 I CA 1.015 62.016 61.300 -0.499 0.000 1.382 73 I CB -0.377 37.181 38.000 -0.738 0.000 1.060 73 I HN 0.180 nan 8.210 nan 0.000 0.418 74 N N 0.534 119.167 118.700 -0.112 0.000 2.043 74 N HA -0.179 4.561 4.740 -0.001 0.000 0.193 74 N C 2.063 177.586 175.510 0.021 0.000 1.037 74 N CA 2.339 55.365 53.050 -0.041 0.000 0.851 74 N CB -0.753 37.714 38.487 -0.033 0.000 1.027 74 N HN 0.485 nan 8.380 nan 0.000 0.422 75 T N -1.497 113.078 114.554 0.035 0.000 2.904 75 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 75 T C 1.047 175.807 174.700 0.101 0.000 1.059 75 T CA 0.984 63.119 62.100 0.058 0.000 1.137 75 T CB -0.100 68.794 68.868 0.044 0.000 0.879 75 T HN -0.055 nan 8.240 nan 0.000 0.467 76 D N 0.192 120.696 120.400 0.173 0.000 2.340 76 D HA 0.146 4.785 4.640 -0.001 0.000 0.220 76 D C 1.957 178.450 176.300 0.321 0.000 1.039 76 D CA -0.062 54.079 54.000 0.233 0.000 0.866 76 D CB -0.513 40.462 40.800 0.292 0.000 0.913 76 D HN 0.439 nan 8.370 nan 0.000 0.523 77 c N 2.303 121.107 118.600 0.339 0.000 2.349 77 c HA -0.235 4.335 4.570 -0.001 0.000 0.274 77 c C 2.270 176.463 174.090 0.172 0.000 1.178 77 c CA 1.954 58.492 56.329 0.349 0.000 1.769 77 c CB -0.672 41.948 42.510 0.183 0.000 2.047 77 c HN 0.476 nan 8.230 nan 0.000 0.448 78 D N -0.238 120.220 120.400 0.097 0.000 2.310 78 D HA -0.136 4.503 4.640 -0.001 0.000 0.212 78 D C 1.570 177.876 176.300 0.009 0.000 0.965 78 D CA 0.993 55.018 54.000 0.041 0.000 0.879 78 D CB -0.634 40.187 40.800 0.034 0.000 0.921 78 D HN 0.585 nan 8.370 nan 0.000 0.510 79 K N -0.520 119.881 120.400 0.000 0.000 2.417 79 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 79 K C 0.388 176.924 176.600 -0.106 0.000 1.023 79 K CA 0.087 56.352 56.287 -0.037 0.000 1.122 79 K CB 0.737 33.228 32.500 -0.014 0.000 0.850 79 K HN 0.001 nan 8.250 nan 0.000 0.521 80 T N -0.888 113.571 114.554 -0.159 0.000 2.739 80 T HA 0.125 4.475 4.350 -0.001 0.000 0.303 80 T C -1.083 173.492 174.700 -0.209 0.000 1.389 80 T CA -0.705 61.242 62.100 -0.255 0.000 1.001 80 T CB 1.457 70.007 68.868 -0.530 0.000 1.436 80 T HN -0.136 nan 8.240 nan 0.000 0.500 81 D N 0.260 120.544 120.400 -0.193 0.000 2.369 81 D HA 0.387 5.027 4.640 -0.001 0.000 0.211 81 D C 0.669 176.909 176.300 -0.101 0.000 1.077 81 D CA 0.534 54.466 54.000 -0.114 0.000 0.842 81 D CB 0.820 41.573 40.800 -0.078 0.000 0.947 81 D HN 0.821 nan 8.370 nan 0.000 0.509 82 G N -0.121 108.567 108.800 -0.186 0.000 2.377 82 G HA2 0.381 4.340 3.960 -0.001 0.000 0.297 82 G HA3 0.381 4.340 3.960 -0.001 0.000 0.297 82 G C -1.751 173.066 174.900 -0.138 0.000 1.547 82 G CA -0.945 44.124 45.100 -0.051 0.000 0.833 82 G HN -0.081 nan 8.290 nan 0.000 0.583 83 F N -0.486 119.452 119.950 -0.021 0.000 2.579 83 F HA 0.813 5.340 4.527 -0.001 0.000 0.324 83 F C 0.201 175.989 175.800 -0.021 0.000 1.058 83 F CA -1.129 56.862 58.000 -0.015 0.000 0.944 83 F CB 2.692 41.687 39.000 -0.008 0.000 1.245 83 F HN 0.337 nan 8.300 nan 0.000 0.477 84 V N 3.323 123.346 119.914 0.181 0.000 2.638 84 V HA 0.487 4.607 4.120 -0.001 0.000 0.306 84 V C -0.565 175.591 176.094 0.103 0.000 1.052 84 V CA -0.729 61.625 62.300 0.091 0.000 0.885 84 V CB 2.070 33.916 31.823 0.038 0.000 0.999 84 V HN 0.536 nan 8.190 nan 0.000 0.424 85 I N 3.898 124.515 120.570 0.077 0.000 2.406 85 I HA 0.448 4.617 4.170 -0.001 0.000 0.290 85 I C 0.360 176.532 176.117 0.091 0.000 0.999 85 I CA -0.438 60.917 61.300 0.092 0.000 1.124 85 I CB 2.317 40.371 38.000 0.091 0.000 1.289 85 I HN 0.707 nan 8.210 nan 0.000 0.441 86 T N 2.196 116.809 114.554 0.098 0.000 2.806 86 T HA 0.449 4.798 4.350 -0.001 0.000 0.290 86 T C -0.513 174.275 174.700 0.147 0.000 0.966 86 T CA -0.415 61.744 62.100 0.097 0.000 1.060 86 T CB 1.270 70.180 68.868 0.071 0.000 0.927 86 T HN 0.600 nan 8.240 nan 0.000 0.485 87 H N 0.928 120.021 119.070 0.039 0.000 3.037 87 H HA 0.479 5.035 4.556 -0.001 0.000 0.355 87 H C 0.246 175.618 175.328 0.073 0.000 1.263 87 H CA -0.271 55.810 56.048 0.056 0.000 1.129 87 H CB 1.697 31.488 29.762 0.047 0.000 1.861 87 H HN 1.035 nan 8.280 nan 0.000 0.546 88 G N 0.196 109.067 108.800 0.118 0.000 2.614 88 G HA2 0.159 4.118 3.960 -0.001 0.000 0.239 88 G HA3 0.159 4.118 3.960 -0.001 0.000 0.239 88 G C 1.075 176.203 174.900 0.380 0.000 1.240 88 G CA 0.351 45.568 45.100 0.194 0.000 0.842 88 G HN 0.674 nan 8.290 nan 0.000 0.584 89 T N -1.903 112.839 114.554 0.314 0.000 3.054 89 T HA -0.023 4.326 4.350 -0.001 0.000 0.259 89 T C 1.454 176.387 174.700 0.389 0.000 1.092 89 T CA 1.219 63.570 62.100 0.420 0.000 1.121 89 T CB -0.017 69.127 68.868 0.461 0.000 0.912 89 T HN 0.326 nan 8.240 nan 0.000 0.489 90 D N 2.778 123.337 120.400 0.265 0.000 2.116 90 D HA -0.085 4.554 4.640 -0.001 0.000 0.193 90 D C 2.000 178.426 176.300 0.211 0.000 0.998 90 D CA 2.208 56.321 54.000 0.189 0.000 0.836 90 D CB -0.465 40.413 40.800 0.130 0.000 0.951 90 D HN 0.720 nan 8.370 nan 0.000 0.449 91 T N -2.887 111.833 114.554 0.277 0.000 3.200 91 T HA 0.246 4.596 4.350 -0.001 0.000 0.284 91 T C 1.430 176.280 174.700 0.251 0.000 1.009 91 T CA -0.243 62.030 62.100 0.288 0.000 0.907 91 T CB -0.037 69.016 68.868 0.310 0.000 1.120 91 T HN -0.044 nan 8.240 nan 0.000 0.534 92 M N 2.549 122.256 119.600 0.178 0.000 2.106 92 M HA -0.185 4.295 4.480 -0.001 0.000 0.259 92 M C 2.365 178.604 176.300 -0.102 0.000 1.068 92 M CA 2.434 57.612 55.300 -0.204 0.000 1.100 92 M CB -0.247 32.291 32.600 -0.103 0.000 1.351 92 M HN 0.508 nan 8.290 nan 0.000 0.404 93 E N -0.397 119.873 120.200 0.116 0.000 2.209 93 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 93 E C 1.400 178.055 176.600 0.091 0.000 0.993 93 E CA 1.667 58.136 56.400 0.114 0.000 0.819 93 E CB -0.491 29.320 29.700 0.185 0.000 0.745 93 E HN 0.722 nan 8.360 nan 0.000 0.477 94 E N 0.700 120.979 120.200 0.132 0.000 2.033 94 E HA -0.069 4.281 4.350 -0.001 0.000 0.189 94 E C 2.182 178.716 176.600 -0.110 0.000 0.979 94 E CA 1.513 58.012 56.400 0.165 0.000 0.802 94 E CB -0.100 29.869 29.700 0.448 0.000 0.763 94 E HN 0.210 nan 8.360 nan 0.000 0.449 95 T N 1.455 115.956 114.554 -0.087 0.000 2.684 95 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 95 T C 2.082 176.602 174.700 -0.300 0.000 1.036 95 T CA 1.382 63.261 62.100 -0.369 0.000 1.148 95 T CB -0.370 68.485 68.868 -0.021 0.000 0.863 95 T HN 0.255 nan 8.240 nan 0.000 0.436 96 A N 0.547 123.252 122.820 -0.193 0.000 1.917 96 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 96 A C 2.138 179.681 177.584 -0.068 0.000 1.182 96 A CA 1.900 53.858 52.037 -0.132 0.000 0.633 96 A CB -0.998 17.938 19.000 -0.107 0.000 0.819 96 A HN 0.589 nan 8.150 nan 0.000 0.448 97 Y N -1.199 118.985 120.300 -0.193 0.000 2.220 97 Y HA -0.072 4.478 4.550 -0.001 0.000 0.291 97 Y C 1.970 177.716 175.900 -0.257 0.000 1.129 97 Y CA 1.045 59.038 58.100 -0.178 0.000 1.161 97 Y CB -0.779 37.608 38.460 -0.122 0.000 0.997 97 Y HN 0.335 nan 8.280 nan 0.000 0.522 98 F N 0.400 119.991 119.950 -0.597 0.000 2.065 98 F HA -0.298 4.228 4.527 -0.001 0.000 0.298 98 F C 1.995 177.476 175.800 -0.531 0.000 1.112 98 F CA 2.105 59.642 58.000 -0.772 0.000 1.212 98 F CB -0.681 37.526 39.000 -1.323 0.000 0.975 98 F HN 0.034 nan 8.300 nan 0.000 0.476 99 L N -0.177 120.847 121.223 -0.332 0.000 2.083 99 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 99 L C 2.181 178.859 176.870 -0.320 0.000 1.083 99 L CA 1.579 56.245 54.840 -0.291 0.000 0.752 99 L CB -0.947 41.027 42.059 -0.141 0.000 0.899 99 L HN 0.142 nan 8.230 nan 0.000 0.433 100 D N 0.084 120.322 120.400 -0.269 0.000 2.190 100 D HA -0.195 4.444 4.640 -0.001 0.000 0.200 100 D C 1.925 178.125 176.300 -0.167 0.000 0.992 100 D CA 1.290 55.188 54.000 -0.171 0.000 0.854 100 D CB 0.207 40.986 40.800 -0.036 0.000 0.936 100 D HN 0.069 nan 8.370 nan 0.000 0.462 101 L N -0.588 120.423 121.223 -0.354 0.000 2.253 101 L HA 0.117 4.456 4.340 -0.001 0.000 0.205 101 L C 2.474 179.163 176.870 -0.302 0.000 1.078 101 L CA 1.438 56.077 54.840 -0.335 0.000 0.805 101 L CB -0.834 40.858 42.059 -0.611 0.000 0.963 101 L HN 0.212 nan 8.230 nan 0.000 0.459 102 T N -4.910 109.362 114.554 -0.470 0.000 3.015 102 T HA 0.160 4.509 4.350 -0.001 0.000 0.250 102 T C 0.798 175.355 174.700 -0.239 0.000 1.057 102 T CA -0.059 61.802 62.100 -0.398 0.000 1.066 102 T CB -0.209 68.218 68.868 -0.735 0.000 0.959 102 T HN -0.126 nan 8.240 nan 0.000 0.488 103 V N 3.108 122.892 119.914 -0.216 0.000 2.572 103 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 103 V C 0.980 177.010 176.094 -0.107 0.000 1.039 103 V CA -0.152 62.054 62.300 -0.157 0.000 1.055 103 V CB 1.066 32.782 31.823 -0.177 0.000 0.969 103 V HN 0.351 nan 8.190 nan 0.000 0.482 104 K N 2.096 122.447 120.400 -0.082 0.000 2.358 104 K HA 0.157 4.477 4.320 -0.001 0.000 0.197 104 K C 0.336 176.920 176.600 -0.027 0.000 1.025 104 K CA 0.121 56.379 56.287 -0.049 0.000 1.104 104 K CB 0.193 32.667 32.500 -0.043 0.000 0.855 104 K HN 0.641 nan 8.250 nan 0.000 0.531 105 c N 2.666 121.246 118.600 -0.034 0.000 2.482 105 c HA 0.225 4.794 4.570 -0.001 0.000 0.378 105 c C 0.937 175.034 174.090 0.011 0.000 1.284 105 c CA -0.408 55.924 56.329 0.005 0.000 1.826 105 c CB -0.384 42.127 42.510 0.002 0.000 2.473 105 c HN 0.326 nan 8.230 nan 0.000 0.562 106 D N 3.027 123.445 120.400 0.029 0.000 2.342 106 D HA 0.112 4.752 4.640 -0.001 0.000 0.221 106 D C 0.498 176.815 176.300 0.028 0.000 1.101 106 D CA 0.414 54.430 54.000 0.026 0.000 0.837 106 D CB 0.316 41.135 40.800 0.031 0.000 0.938 106 D HN 0.625 nan 8.370 nan 0.000 0.508 107 K N 1.057 121.493 120.400 0.061 0.000 2.126 107 K HA 0.282 4.601 4.320 -0.001 0.000 0.257 107 K C -2.471 174.179 176.600 0.082 0.000 1.007 107 K CA -1.607 54.723 56.287 0.073 0.000 0.928 107 K CB 0.461 33.025 32.500 0.106 0.000 1.013 107 K HN -0.189 nan 8.250 nan 0.000 0.473 108 P HA -0.063 nan 4.420 nan 0.000 0.261 108 P C -1.158 176.204 177.300 0.104 0.000 1.183 108 P CA 0.151 63.281 63.100 0.049 0.000 0.761 108 P CB 0.422 32.144 31.700 0.036 0.000 0.785 109 V N 5.517 125.455 119.914 0.041 0.000 2.376 109 V HA 0.277 4.396 4.120 -0.001 0.000 0.287 109 V C -0.030 176.060 176.094 -0.006 0.000 1.015 109 V CA -0.500 61.819 62.300 0.032 0.000 0.834 109 V CB 1.952 33.735 31.823 -0.067 0.000 1.001 109 V HN 0.189 nan 8.190 nan 0.000 0.428 110 V N 5.874 125.798 119.914 0.017 0.000 2.487 110 V HA 0.516 4.636 4.120 -0.001 0.000 0.298 110 V C 0.017 176.094 176.094 -0.028 0.000 1.028 110 V CA -0.517 61.771 62.300 -0.020 0.000 0.860 110 V CB 1.935 33.750 31.823 -0.014 0.000 0.991 110 V HN 0.777 nan 8.190 nan 0.000 0.427 111 M N 5.061 124.619 119.600 -0.069 0.000 2.318 111 M HA 0.758 5.238 4.480 -0.001 0.000 0.347 111 M C -0.777 175.463 176.300 -0.099 0.000 1.175 111 M CA -0.600 54.653 55.300 -0.078 0.000 1.075 111 M CB 1.833 34.348 32.600 -0.142 0.000 1.614 111 M HN 0.539 nan 8.290 nan 0.000 0.456 112 V N -0.308 119.572 119.914 -0.056 0.000 3.147 112 V HA 1.061 5.180 4.120 -0.001 0.000 0.306 112 V C -0.273 175.819 176.094 -0.003 0.000 1.209 112 V CA -0.759 61.507 62.300 -0.058 0.000 1.023 112 V CB 1.553 33.365 31.823 -0.018 0.000 1.059 112 V HN 1.056 nan 8.190 nan 0.000 0.435 113 G N -0.287 108.515 108.800 0.002 0.000 2.634 113 G HA2 0.964 4.923 3.960 -0.001 0.000 0.309 113 G HA3 0.964 4.923 3.960 -0.001 0.000 0.309 113 G C -1.448 173.506 174.900 0.089 0.000 1.299 113 G CA -0.161 44.981 45.100 0.071 0.000 0.798 113 G HN 1.741 nan 8.290 nan 0.000 0.490 114 A N -0.863 122.033 122.820 0.127 0.000 2.520 114 A HA 0.647 4.966 4.320 -0.001 0.000 0.298 114 A C 0.314 177.980 177.584 0.136 0.000 1.051 114 A CA -0.473 51.635 52.037 0.118 0.000 0.690 114 A CB 1.711 20.765 19.000 0.090 0.000 1.281 114 A HN 0.500 nan 8.150 nan 0.000 0.402 115 M N 0.307 119.977 119.600 0.116 0.000 2.466 115 M HA 0.154 4.633 4.480 -0.001 0.000 0.265 115 M C 0.749 177.057 176.300 0.013 0.000 1.122 115 M CA 1.113 56.470 55.300 0.096 0.000 1.157 115 M CB -0.533 32.124 32.600 0.095 0.000 1.352 115 M HN 0.722 nan 8.290 nan 0.000 0.464 116 R N 1.272 121.761 120.500 -0.019 0.000 2.474 116 R HA 0.327 4.666 4.340 -0.001 0.000 0.295 116 R C -2.284 173.912 176.300 -0.175 0.000 0.980 116 R CA -1.718 54.314 56.100 -0.113 0.000 0.934 116 R CB 0.557 30.819 30.300 -0.063 0.000 1.101 116 R HN -0.009 nan 8.270 nan 0.000 0.469 117 P HA -0.084 nan 4.420 nan 0.000 0.265 117 P C 0.232 177.452 177.300 -0.133 0.000 1.193 117 P CA 0.219 63.078 63.100 -0.402 0.000 0.765 117 P CB 1.003 32.280 31.700 -0.706 0.000 0.823 118 S N 1.926 117.608 115.700 -0.031 0.000 2.428 118 S HA -0.247 4.223 4.470 -0.001 0.000 0.240 118 S C 1.717 176.316 174.600 -0.002 0.000 1.036 118 S CA 2.151 60.357 58.200 0.010 0.000 1.009 118 S CB -1.836 61.390 63.200 0.044 0.000 0.803 118 S HN 0.707 nan 8.310 nan 0.000 0.486 119 T N -1.343 113.202 114.554 -0.015 0.000 3.054 119 T HA 0.201 4.550 4.350 -0.001 0.000 0.259 119 T C 0.951 175.635 174.700 -0.028 0.000 1.092 119 T CA 0.358 62.452 62.100 -0.011 0.000 1.121 119 T CB -0.462 68.409 68.868 0.005 0.000 0.912 119 T HN 0.258 nan 8.240 nan 0.000 0.489 120 S N 1.368 117.035 115.700 -0.056 0.000 2.569 120 S HA 0.262 4.731 4.470 -0.001 0.000 0.274 120 S C 0.199 174.780 174.600 -0.033 0.000 1.353 120 S CA -0.444 57.724 58.200 -0.054 0.000 1.023 120 S CB 0.125 63.278 63.200 -0.079 0.000 0.876 120 S HN 0.586 nan 8.310 nan 0.000 0.540 121 M N 1.968 121.551 119.600 -0.029 0.000 2.248 121 M HA 0.038 4.518 4.480 -0.001 0.000 0.337 121 M C 0.569 176.856 176.300 -0.022 0.000 1.121 121 M CA 0.517 55.803 55.300 -0.022 0.000 1.155 121 M CB 0.105 32.693 32.600 -0.020 0.000 1.514 121 M HN 0.798 nan 8.290 nan 0.000 0.452 122 S N 1.513 117.201 115.700 -0.020 0.000 3.581 122 S HA -0.178 4.292 4.470 -0.001 0.000 0.354 122 S C -0.004 174.592 174.600 -0.006 0.000 1.059 122 S CA 0.469 58.660 58.200 -0.015 0.000 1.060 122 S CB -1.919 61.273 63.200 -0.013 0.000 0.908 122 S HN 0.970 nan 8.310 nan 0.000 0.475 123 A N 1.472 124.288 122.820 -0.006 0.000 2.546 123 A HA 0.317 4.636 4.320 -0.001 0.000 0.243 123 A C 1.327 178.933 177.584 0.036 0.000 1.063 123 A CA 0.380 52.418 52.037 0.003 0.000 0.757 123 A CB 0.256 19.256 19.000 0.000 0.000 0.991 123 A HN 0.579 nan 8.150 nan 0.000 0.503 124 D N 2.968 123.400 120.400 0.052 0.000 2.305 124 D HA -0.038 4.602 4.640 -0.001 0.000 0.206 124 D C 1.565 177.937 176.300 0.121 0.000 0.974 124 D CA 1.020 55.079 54.000 0.099 0.000 0.871 124 D CB -0.815 40.042 40.800 0.095 0.000 0.947 124 D HN 0.569 nan 8.370 nan 0.000 0.516 125 G N 2.301 111.156 108.800 0.092 0.000 2.599 125 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 125 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 125 G C -0.560 174.410 174.900 0.117 0.000 1.193 125 G CA 1.303 46.459 45.100 0.094 0.000 0.778 125 G HN 0.353 nan 8.290 nan 0.000 0.589 126 P HA -0.106 nan 4.420 nan 0.000 0.214 126 P C 1.648 179.100 177.300 0.254 0.000 1.163 126 P CA 0.822 64.014 63.100 0.153 0.000 0.883 126 P CB -0.152 31.614 31.700 0.110 0.000 0.788 127 F N 0.235 120.219 119.950 0.058 0.000 2.234 127 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 127 F C 1.774 177.649 175.800 0.126 0.000 1.087 127 F CA 1.162 59.212 58.000 0.083 0.000 1.340 127 F CB -0.950 38.073 39.000 0.038 0.000 1.031 127 F HN -0.158 nan 8.300 nan 0.000 0.500 128 N N 0.478 119.249 118.700 0.118 0.000 2.120 128 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 128 N C 2.255 177.759 175.510 -0.011 0.000 1.024 128 N CA 1.126 54.178 53.050 0.003 0.000 0.852 128 N CB -0.711 37.803 38.487 0.045 0.000 1.003 128 N HN 0.339 nan 8.380 nan 0.000 0.424 129 L N -0.324 120.935 121.223 0.060 0.000 2.056 129 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 129 L C 2.210 179.100 176.870 0.033 0.000 1.078 129 L CA 1.293 56.162 54.840 0.049 0.000 0.749 129 L CB -0.397 41.713 42.059 0.084 0.000 0.901 129 L HN 0.143 nan 8.230 nan 0.000 0.433 130 Y N 1.361 121.647 120.300 -0.023 0.000 2.053 130 Y HA -0.375 4.175 4.550 -0.001 0.000 0.277 130 Y C 2.308 178.136 175.900 -0.119 0.000 1.159 130 Y CA 2.515 60.596 58.100 -0.032 0.000 1.125 130 Y CB -0.689 37.808 38.460 0.062 0.000 0.969 130 Y HN 0.292 nan 8.280 nan 0.000 0.492 131 N N -0.308 118.260 118.700 -0.220 0.000 2.149 131 N HA -0.232 4.508 4.740 -0.001 0.000 0.188 131 N C 1.908 177.284 175.510 -0.223 0.000 1.019 131 N CA 0.873 53.742 53.050 -0.302 0.000 0.857 131 N CB -0.354 37.910 38.487 -0.372 0.000 0.997 131 N HN 0.516 nan 8.380 nan 0.000 0.426 132 A N 0.484 123.210 122.820 -0.158 0.000 1.930 132 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 132 A C 2.333 179.849 177.584 -0.114 0.000 1.175 132 A CA 1.016 52.987 52.037 -0.110 0.000 0.627 132 A CB -0.445 18.514 19.000 -0.067 0.000 0.815 132 A HN 0.099 nan 8.150 nan 0.000 0.443 133 V N -0.646 119.175 119.914 -0.156 0.000 2.323 133 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 133 V C 2.534 178.511 176.094 -0.195 0.000 1.041 133 V CA 1.693 63.900 62.300 -0.155 0.000 1.025 133 V CB -0.732 30.999 31.823 -0.154 0.000 0.656 133 V HN 0.337 nan 8.190 nan 0.000 0.451 134 V N 0.334 120.067 119.914 -0.302 0.000 2.324 134 V HA -0.314 3.806 4.120 -0.001 0.000 0.250 134 V C 2.586 178.595 176.094 -0.142 0.000 1.060 134 V CA 2.774 64.920 62.300 -0.258 0.000 1.042 134 V CB -1.004 30.631 31.823 -0.312 0.000 0.650 134 V HN 0.634 nan 8.190 nan 0.000 0.450 135 T N 0.171 114.650 114.554 -0.125 0.000 2.737 135 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 135 T C 2.028 176.719 174.700 -0.015 0.000 1.038 135 T CA 1.475 63.543 62.100 -0.053 0.000 1.144 135 T CB -0.422 68.413 68.868 -0.053 0.000 0.866 135 T HN 0.573 nan 8.240 nan 0.000 0.434 136 A N 1.144 123.943 122.820 -0.035 0.000 2.019 136 A HA 0.240 4.560 4.320 -0.001 0.000 0.219 136 A C 2.387 179.956 177.584 -0.025 0.000 1.164 136 A CA 1.586 53.614 52.037 -0.015 0.000 0.644 136 A CB -0.675 18.319 19.000 -0.011 0.000 0.805 136 A HN 0.503 nan 8.150 nan 0.000 0.449 137 A N -1.059 121.734 122.820 -0.046 0.000 2.195 137 A HA 0.157 4.476 4.320 -0.001 0.000 0.210 137 A C 0.708 178.278 177.584 -0.022 0.000 1.165 137 A CA 0.331 52.341 52.037 -0.045 0.000 0.806 137 A CB -0.094 18.865 19.000 -0.069 0.000 0.847 137 A HN 0.356 nan 8.150 nan 0.000 0.482 138 D N 0.218 120.617 120.400 -0.002 0.000 2.317 138 D HA 0.210 4.850 4.640 -0.001 0.000 0.252 138 D C 0.612 176.936 176.300 0.041 0.000 1.174 138 D CA -0.141 53.878 54.000 0.032 0.000 0.866 138 D CB 0.944 41.785 40.800 0.069 0.000 1.127 138 D HN -0.145 nan 8.370 nan 0.000 0.467 139 K N 2.762 123.179 120.400 0.029 0.000 2.365 139 K HA 0.031 4.350 4.320 -0.001 0.000 0.199 139 K C 1.455 178.060 176.600 0.009 0.000 1.045 139 K CA 0.416 56.712 56.287 0.014 0.000 0.962 139 K CB -0.275 32.228 32.500 0.005 0.000 0.759 139 K HN 0.461 nan 8.250 nan 0.000 0.469 140 A N 0.498 123.341 122.820 0.040 0.000 2.168 140 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 140 A C 1.911 179.432 177.584 -0.105 0.000 1.152 140 A CA 1.224 53.266 52.037 0.009 0.000 0.716 140 A CB -0.244 18.834 19.000 0.131 0.000 0.794 140 A HN 0.175 nan 8.150 nan 0.000 0.465 141 S N -0.134 115.561 115.700 -0.007 0.000 2.562 141 S HA 0.379 4.849 4.470 -0.001 0.000 0.221 141 S C 1.058 175.595 174.600 -0.104 0.000 0.975 141 S CA 0.266 58.430 58.200 -0.060 0.000 0.918 141 S CB -0.247 63.023 63.200 0.116 0.000 0.772 141 S HN 0.726 nan 8.310 nan 0.000 0.531 142 A N 2.131 124.906 122.820 -0.075 0.000 2.425 142 A HA 0.397 4.716 4.320 -0.001 0.000 0.242 142 A C 0.821 178.360 177.584 -0.075 0.000 1.077 142 A CA -0.359 51.646 52.037 -0.053 0.000 0.781 142 A CB -0.081 18.903 19.000 -0.027 0.000 1.020 142 A HN 0.423 nan 8.150 nan 0.000 0.494 143 N N -0.255 118.421 118.700 -0.039 0.000 2.741 143 N HA -0.163 4.577 4.740 -0.001 0.000 0.250 143 N C 0.347 175.847 175.510 -0.017 0.000 1.115 143 N CA 1.402 54.457 53.050 0.008 0.000 0.724 143 N CB -0.582 37.908 38.487 0.005 0.000 1.090 143 N HN 0.791 nan 8.380 nan 0.000 0.558 144 R N 0.398 120.795 120.500 -0.172 0.000 2.472 144 R HA 0.328 4.667 4.340 -0.001 0.000 0.279 144 R C 1.246 177.202 176.300 -0.574 0.000 0.953 144 R CA 0.473 56.414 56.100 -0.264 0.000 1.088 144 R CB 0.810 30.963 30.300 -0.245 0.000 1.197 144 R HN 0.314 nan 8.270 nan 0.000 0.536 145 G N 0.844 109.168 108.800 -0.793 0.000 2.725 145 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 145 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 145 G C -0.359 174.341 174.900 -0.333 0.000 1.357 145 G CA -0.735 43.875 45.100 -0.817 0.000 0.866 145 G HN -0.002 nan 8.290 nan 0.000 0.548 146 V N 1.056 120.836 119.914 -0.223 0.000 2.637 146 V HA 0.420 4.540 4.120 -0.001 0.000 0.296 146 V C 1.207 177.228 176.094 -0.121 0.000 1.046 146 V CA 0.162 62.376 62.300 -0.143 0.000 1.066 146 V CB 0.783 32.530 31.823 -0.128 0.000 0.968 146 V HN 0.643 nan 8.190 nan 0.000 0.483 147 L N 4.884 126.051 121.223 -0.094 0.000 2.334 147 L HA 0.675 5.014 4.340 -0.001 0.000 0.272 147 L C -0.567 176.244 176.870 -0.098 0.000 1.020 147 L CA -0.863 53.931 54.840 -0.077 0.000 0.812 147 L CB 1.841 43.877 42.059 -0.038 0.000 1.264 147 L HN 0.299 nan 8.230 nan 0.000 0.439 148 V N 2.688 122.531 119.914 -0.118 0.000 2.444 148 V HA 0.371 4.491 4.120 -0.001 0.000 0.294 148 V C -0.235 175.762 176.094 -0.161 0.000 1.022 148 V CA -0.555 61.634 62.300 -0.185 0.000 0.850 148 V CB 2.152 33.817 31.823 -0.262 0.000 0.992 148 V HN 0.430 nan 8.190 nan 0.000 0.426 149 V N 6.624 126.444 119.914 -0.157 0.000 2.378 149 V HA 0.651 4.771 4.120 -0.001 0.000 0.288 149 V C -0.179 175.839 176.094 -0.126 0.000 1.016 149 V CA -0.259 61.965 62.300 -0.127 0.000 0.840 149 V CB 1.501 33.256 31.823 -0.113 0.000 0.994 149 V HN 0.764 nan 8.190 nan 0.000 0.431 150 M N 3.421 122.967 119.600 -0.089 0.000 2.413 150 M HA 0.417 4.897 4.480 -0.001 0.000 0.287 150 M C 0.059 176.383 176.300 0.040 0.000 1.186 150 M CA -0.719 54.570 55.300 -0.019 0.000 0.927 150 M CB 1.479 34.083 32.600 0.007 0.000 1.715 150 M HN 0.673 nan 8.290 nan 0.000 0.478 151 N N 2.458 121.202 118.700 0.073 0.000 2.699 151 N HA -0.196 4.543 4.740 -0.001 0.000 0.256 151 N C -0.740 174.827 175.510 0.093 0.000 0.993 151 N CA 1.517 54.632 53.050 0.107 0.000 0.759 151 N CB -0.854 37.714 38.487 0.134 0.000 0.906 151 N HN 0.771 nan 8.380 nan 0.000 0.541 152 D N -2.197 118.221 120.400 0.031 0.000 2.945 152 D HA -0.179 4.460 4.640 -0.001 0.000 0.225 152 D C -0.571 175.751 176.300 0.037 0.000 1.158 152 D CA 1.780 55.793 54.000 0.020 0.000 0.805 152 D CB -1.690 39.190 40.800 0.133 0.000 1.098 152 D HN 0.562 nan 8.370 nan 0.000 0.426 153 T N -0.719 113.818 114.554 -0.029 0.000 2.876 153 T HA 0.601 4.950 4.350 -0.001 0.000 0.289 153 T C 0.133 174.731 174.700 -0.171 0.000 1.014 153 T CA -0.687 61.324 62.100 -0.149 0.000 0.986 153 T CB 2.752 71.550 68.868 -0.117 0.000 1.021 153 T HN -0.145 nan 8.240 nan 0.000 0.458 154 V N 4.026 123.803 119.914 -0.229 0.000 2.370 154 V HA 0.528 4.647 4.120 -0.001 0.000 0.279 154 V C -0.358 175.675 176.094 -0.103 0.000 1.029 154 V CA -0.667 61.553 62.300 -0.134 0.000 0.870 154 V CB 0.743 32.492 31.823 -0.124 0.000 0.984 154 V HN 0.665 nan 8.190 nan 0.000 0.451 155 L N 4.405 125.584 121.223 -0.074 0.000 2.341 155 L HA 0.600 4.939 4.340 -0.001 0.000 0.267 155 L C 0.054 176.902 176.870 -0.037 0.000 1.009 155 L CA -0.767 54.044 54.840 -0.048 0.000 0.819 155 L CB 1.983 44.022 42.059 -0.033 0.000 1.323 155 L HN 0.723 nan 8.230 nan 0.000 0.425 156 D N 0.884 121.271 120.400 -0.022 0.000 2.313 156 D HA 0.051 4.690 4.640 -0.001 0.000 0.247 156 D C 0.889 177.171 176.300 -0.031 0.000 1.094 156 D CA -0.293 53.685 54.000 -0.036 0.000 0.925 156 D CB 2.111 42.894 40.800 -0.029 0.000 1.188 156 D HN 0.644 nan 8.370 nan 0.000 0.430 157 G N 1.254 110.034 108.800 -0.033 0.000 2.509 157 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 157 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 157 G C 1.531 176.439 174.900 0.015 0.000 1.124 157 G CA 0.294 45.391 45.100 -0.005 0.000 0.776 157 G HN 0.614 nan 8.290 nan 0.000 0.547 158 R N -0.007 120.489 120.500 -0.007 0.000 2.062 158 R HA -0.029 4.311 4.340 -0.001 0.000 0.229 158 R C 1.848 178.014 176.300 -0.222 0.000 1.128 158 R CA 1.654 57.617 56.100 -0.229 0.000 0.960 158 R CB -0.196 30.038 30.300 -0.110 0.000 0.855 158 R HN 0.235 nan 8.270 nan 0.000 0.432 159 D N -0.189 120.172 120.400 -0.065 0.000 2.305 159 D HA -0.012 4.627 4.640 -0.001 0.000 0.206 159 D C 0.017 176.328 176.300 0.019 0.000 0.974 159 D CA 0.064 54.061 54.000 -0.004 0.000 0.871 159 D CB 0.346 41.196 40.800 0.082 0.000 0.947 159 D HN -0.041 nan 8.370 nan 0.000 0.516 160 V N 0.314 120.246 119.914 0.030 0.000 2.694 160 V HA 0.251 4.371 4.120 -0.001 0.000 0.306 160 V C 0.222 176.396 176.094 0.133 0.000 1.054 160 V CA 0.863 63.221 62.300 0.097 0.000 1.161 160 V CB 1.031 32.908 31.823 0.090 0.000 0.916 160 V HN 0.178 nan 8.190 nan 0.000 0.490 161 T N 5.720 120.378 114.554 0.172 0.000 2.843 161 T HA 0.345 4.695 4.350 -0.001 0.000 0.302 161 T C -0.890 173.815 174.700 0.008 0.000 1.232 161 T CA -0.791 61.382 62.100 0.121 0.000 1.009 161 T CB 1.466 70.362 68.868 0.047 0.000 1.254 161 T HN 0.831 nan 8.240 nan 0.000 0.504 162 K N 2.165 122.463 120.400 -0.170 0.000 2.267 162 K HA 0.390 4.709 4.320 -0.001 0.000 0.282 162 K C 0.514 176.960 176.600 -0.256 0.000 1.078 162 K CA -0.199 55.771 56.287 -0.529 0.000 0.903 162 K CB 0.575 32.743 32.500 -0.553 0.000 1.111 162 K HN 0.603 nan 8.250 nan 0.000 0.475 163 T N 2.522 116.932 114.554 -0.239 0.000 3.010 163 T HA 0.007 4.356 4.350 -0.001 0.000 0.252 163 T C 0.287 174.929 174.700 -0.096 0.000 1.047 163 T CA 0.379 62.407 62.100 -0.120 0.000 1.140 163 T CB 0.044 68.859 68.868 -0.089 0.000 0.885 163 T HN 0.573 nan 8.240 nan 0.000 0.464 164 N N 0.191 118.818 118.700 -0.122 0.000 2.269 164 N HA 0.181 4.920 4.740 -0.001 0.000 0.304 164 N C 0.364 175.818 175.510 -0.093 0.000 1.072 164 N CA -0.039 52.963 53.050 -0.081 0.000 0.802 164 N CB 2.199 40.654 38.487 -0.054 0.000 1.348 164 N HN -0.166 nan 8.380 nan 0.000 0.484 165 T N 0.364 114.885 114.554 -0.055 0.000 3.023 165 T HA -0.046 4.303 4.350 -0.001 0.000 0.266 165 T C 1.381 176.070 174.700 -0.018 0.000 1.093 165 T CA 2.240 64.318 62.100 -0.037 0.000 1.129 165 T CB 0.093 68.947 68.868 -0.023 0.000 0.899 165 T HN 0.823 nan 8.240 nan 0.000 0.491 166 T N -2.995 111.549 114.554 -0.017 0.000 3.029 166 T HA 0.192 4.541 4.350 -0.001 0.000 0.256 166 T C 0.328 175.028 174.700 -0.000 0.000 0.914 166 T CA -0.390 61.710 62.100 -0.001 0.000 0.880 166 T CB -0.061 68.809 68.868 0.003 0.000 1.246 166 T HN 0.053 nan 8.240 nan 0.000 0.523 167 D N 2.621 123.017 120.400 -0.007 0.000 2.443 167 D HA 0.077 4.716 4.640 -0.001 0.000 0.239 167 D C 1.893 178.207 176.300 0.024 0.000 1.136 167 D CA 0.445 54.448 54.000 0.005 0.000 0.879 167 D CB 1.940 42.739 40.800 -0.002 0.000 1.195 167 D HN 0.187 nan 8.370 nan 0.000 0.443 168 V N 2.392 122.332 119.914 0.044 0.000 2.515 168 V HA -0.065 4.055 4.120 -0.001 0.000 0.250 168 V C 1.666 177.822 176.094 0.102 0.000 1.058 168 V CA 1.650 63.996 62.300 0.076 0.000 1.064 168 V CB -0.947 30.922 31.823 0.075 0.000 0.675 168 V HN 0.545 nan 8.190 nan 0.000 0.461 169 A N -0.191 122.676 122.820 0.079 0.000 2.291 169 A HA 0.126 4.446 4.320 -0.001 0.000 0.220 169 A C 2.030 179.655 177.584 0.068 0.000 1.262 169 A CA 0.947 53.039 52.037 0.092 0.000 0.867 169 A CB -1.009 18.035 19.000 0.075 0.000 0.888 169 A HN 0.546 nan 8.150 nan 0.000 0.487 170 T N -0.464 114.101 114.554 0.019 0.000 2.699 170 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 170 T C 0.256 174.852 174.700 -0.174 0.000 1.036 170 T CA 1.105 63.138 62.100 -0.112 0.000 1.147 170 T CB -0.547 68.177 68.868 -0.240 0.000 0.862 170 T HN 0.342 nan 8.240 nan 0.000 0.446 171 F N 2.772 122.739 119.950 0.029 0.000 2.471 171 F HA 0.397 4.924 4.527 -0.001 0.000 0.365 171 F C 0.638 176.447 175.800 0.016 0.000 1.095 171 F CA -0.188 57.824 58.000 0.019 0.000 1.174 171 F CB 0.565 39.573 39.000 0.013 0.000 1.105 171 F HN -0.137 nan 8.300 nan 0.000 0.535 172 K N 1.819 122.315 120.400 0.160 0.000 2.469 172 K HA 0.334 4.654 4.320 -0.001 0.000 0.254 172 K C -0.867 175.788 176.600 0.091 0.000 0.939 172 K CA -0.835 55.514 56.287 0.103 0.000 0.812 172 K CB 2.095 34.630 32.500 0.058 0.000 1.301 172 K HN 0.229 nan 8.250 nan 0.000 0.433 173 S N 1.737 117.479 115.700 0.069 0.000 2.642 173 S HA 0.039 4.509 4.470 -0.001 0.000 0.309 173 S C 1.577 176.205 174.600 0.047 0.000 1.125 173 S CA -0.493 57.745 58.200 0.063 0.000 1.055 173 S CB -0.254 62.983 63.200 0.061 0.000 1.157 173 S HN 0.462 nan 8.310 nan 0.000 0.513 174 V N 1.787 121.720 119.914 0.031 0.000 2.594 174 V HA -0.128 3.991 4.120 -0.001 0.000 0.253 174 V C 1.467 177.535 176.094 -0.043 0.000 1.069 174 V CA 1.441 63.741 62.300 0.001 0.000 1.082 174 V CB -0.407 31.415 31.823 -0.001 0.000 0.680 174 V HN 0.636 nan 8.190 nan 0.000 0.469 175 N N -0.624 118.037 118.700 -0.066 0.000 2.428 175 N HA 0.079 4.818 4.740 -0.001 0.000 0.181 175 N C 1.423 176.668 175.510 -0.441 0.000 1.028 175 N CA 1.529 54.423 53.050 -0.260 0.000 0.877 175 N CB -0.008 38.322 38.487 -0.261 0.000 1.064 175 N HN 0.648 nan 8.380 nan 0.000 0.434 176 Y N 0.286 120.592 120.300 0.010 0.000 2.500 176 Y HA 0.400 4.949 4.550 -0.001 0.000 0.246 176 Y C 1.295 177.206 175.900 0.018 0.000 1.146 176 Y CA 0.070 58.178 58.100 0.013 0.000 1.230 176 Y CB 0.683 39.148 38.460 0.008 0.000 1.214 176 Y HN 0.039 nan 8.280 nan 0.000 0.526 177 G N 1.259 110.126 108.800 0.113 0.000 2.756 177 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.678 177 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.678 177 G C -2.978 171.956 174.900 0.057 0.000 1.349 177 G CA -1.111 44.038 45.100 0.082 0.000 0.847 177 G HN -0.020 nan 8.290 nan 0.000 0.548 178 P HA 0.542 nan 4.420 nan 0.000 0.278 178 P C 0.770 178.032 177.300 -0.064 0.000 1.266 178 P CA -0.644 62.399 63.100 -0.095 0.000 0.807 178 P CB 0.920 32.439 31.700 -0.301 0.000 1.094 179 L N -0.511 120.686 121.223 -0.044 0.000 2.202 179 L HA 0.367 4.706 4.340 -0.001 0.000 0.205 179 L C 1.417 178.356 176.870 0.114 0.000 1.083 179 L CA 1.539 56.433 54.840 0.090 0.000 0.790 179 L CB -1.137 41.018 42.059 0.160 0.000 0.942 179 L HN 0.665 nan 8.230 nan 0.000 0.452 180 G N -3.322 105.392 108.800 -0.143 0.000 2.608 180 G HA2 0.452 4.411 3.960 -0.001 0.000 0.291 180 G HA3 0.452 4.411 3.960 -0.001 0.000 0.291 180 G C -2.091 172.517 174.900 -0.487 0.000 1.425 180 G CA -0.390 44.550 45.100 -0.265 0.000 0.787 180 G HN -0.210 nan 8.290 nan 0.000 0.484 181 Y N -0.750 119.467 120.300 -0.137 0.000 2.462 181 Y HA 0.657 5.207 4.550 -0.001 0.000 0.346 181 Y C 0.315 176.154 175.900 -0.102 0.000 0.976 181 Y CA -0.702 57.349 58.100 -0.083 0.000 1.044 181 Y CB 2.345 40.788 38.460 -0.028 0.000 1.230 181 Y HN 0.379 nan 8.280 nan 0.000 0.455 182 I N 3.377 123.999 120.570 0.087 0.000 2.377 182 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 182 I C -0.620 175.587 176.117 0.150 0.000 0.987 182 I CA -0.530 60.788 61.300 0.030 0.000 1.185 182 I CB 1.277 39.233 38.000 -0.073 0.000 1.341 182 I HN 0.582 nan 8.210 nan 0.000 0.455 183 H N 7.016 126.112 119.070 0.044 0.000 3.108 183 H HA 0.150 4.705 4.556 -0.001 0.000 0.329 183 H C -0.359 175.018 175.328 0.081 0.000 0.978 183 H CA -0.393 55.699 56.048 0.073 0.000 1.413 183 H CB 1.118 30.912 29.762 0.054 0.000 1.670 183 H HN 0.787 nan 8.280 nan 0.000 0.512 184 N N 3.368 121.860 118.700 -0.347 0.000 2.758 184 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 184 N C 0.872 176.379 175.510 -0.004 0.000 1.076 184 N CA 1.872 54.797 53.050 -0.208 0.000 0.696 184 N CB -1.409 36.887 38.487 -0.318 0.000 0.979 184 N HN 1.146 nan 8.380 nan 0.000 0.550 185 G N -0.974 107.856 108.800 0.050 0.000 2.187 185 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.261 185 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.261 185 G C -0.140 174.759 174.900 -0.002 0.000 1.000 185 G CA 1.022 46.144 45.100 0.037 0.000 0.718 185 G HN 0.692 nan 8.290 nan 0.000 0.519 186 K N -0.086 120.320 120.400 0.011 0.000 2.292 186 K HA 0.673 4.993 4.320 -0.001 0.000 0.257 186 K C 0.218 176.812 176.600 -0.010 0.000 0.940 186 K CA -0.814 55.481 56.287 0.014 0.000 0.811 186 K CB 1.856 34.387 32.500 0.052 0.000 1.120 186 K HN 0.210 nan 8.250 nan 0.000 0.428 187 I N 1.602 122.131 120.570 -0.070 0.000 2.354 187 I HA 0.153 4.323 4.170 -0.001 0.000 0.292 187 I C -0.444 175.587 176.117 -0.142 0.000 0.989 187 I CA -0.726 60.458 61.300 -0.194 0.000 1.188 187 I CB 1.439 39.156 38.000 -0.472 0.000 1.342 187 I HN 0.570 nan 8.210 nan 0.000 0.457 188 D N 6.322 126.668 120.400 -0.091 0.000 2.485 188 D HA 0.191 4.831 4.640 -0.001 0.000 0.221 188 D C -1.069 175.246 176.300 0.025 0.000 1.112 188 D CA -0.226 53.785 54.000 0.020 0.000 0.911 188 D CB 0.203 41.047 40.800 0.073 0.000 1.019 188 D HN 0.152 nan 8.370 nan 0.000 0.516 189 Y N 1.959 122.286 120.300 0.045 0.000 2.350 189 Y HA 0.248 4.798 4.550 -0.001 0.000 0.340 189 Y C 1.257 177.177 175.900 0.034 0.000 1.006 189 Y CA -0.041 58.073 58.100 0.024 0.000 1.166 189 Y CB 1.572 40.035 38.460 0.005 0.000 1.168 189 Y HN 0.374 nan 8.280 nan 0.000 0.502 190 Q N 3.137 123.065 119.800 0.213 0.000 2.118 190 Q HA 0.314 4.653 4.340 -0.001 0.000 0.219 190 Q C -0.215 175.848 176.000 0.104 0.000 0.794 190 Q CA -0.086 55.799 55.803 0.136 0.000 1.035 190 Q CB 1.102 29.913 28.738 0.122 0.000 1.177 190 Q HN 0.493 nan 8.270 nan 0.000 0.478 191 R N -0.532 120.032 120.500 0.108 0.000 2.716 191 R HA 0.556 4.895 4.340 -0.001 0.000 0.271 191 R C -1.099 175.213 176.300 0.020 0.000 1.028 191 R CA -0.450 55.687 56.100 0.060 0.000 0.883 191 R CB 1.588 31.929 30.300 0.068 0.000 1.250 191 R HN -0.083 nan 8.270 nan 0.000 0.465 192 T N 1.653 116.204 114.554 -0.006 0.000 2.982 192 T HA 0.496 4.846 4.350 -0.001 0.000 0.321 192 T C -2.722 171.972 174.700 -0.010 0.000 1.229 192 T CA -1.269 60.813 62.100 -0.031 0.000 1.044 192 T CB 1.497 70.333 68.868 -0.053 0.000 1.184 192 T HN 0.350 nan 8.240 nan 0.000 0.477 193 P HA 0.336 nan 4.420 nan 0.000 0.271 193 P C 0.312 177.617 177.300 0.009 0.000 1.216 193 P CA -0.296 62.808 63.100 0.007 0.000 0.771 193 P CB 0.947 32.672 31.700 0.043 0.000 0.864 194 A N 3.476 126.252 122.820 -0.074 0.000 1.975 194 A HA -0.010 4.310 4.320 -0.001 0.000 0.215 194 A C 1.373 178.891 177.584 -0.110 0.000 1.170 194 A CA 0.593 52.572 52.037 -0.096 0.000 0.656 194 A CB -0.407 18.512 19.000 -0.135 0.000 0.821 194 A HN 0.438 nan 8.150 nan 0.000 0.449 195 R N 1.085 121.525 120.500 -0.099 0.000 2.679 195 R HA 0.259 4.599 4.340 -0.001 0.000 0.268 195 R C -0.329 175.912 176.300 -0.098 0.000 1.044 195 R CA 0.318 56.355 56.100 -0.104 0.000 1.105 195 R CB 0.150 30.415 30.300 -0.058 0.000 0.989 195 R HN 0.319 nan 8.270 nan 0.000 0.447 196 K N 2.627 122.917 120.400 -0.183 0.000 2.326 196 K HA 0.132 4.451 4.320 -0.001 0.000 0.275 196 K C -0.511 176.114 176.600 0.041 0.000 1.018 196 K CA 0.040 56.211 56.287 -0.194 0.000 0.962 196 K CB 0.470 32.855 32.500 -0.190 0.000 0.953 196 K HN 0.708 nan 8.250 nan 0.000 0.475 197 H N -1.107 118.004 119.070 0.069 0.000 2.960 197 H HA 0.359 4.914 4.556 -0.001 0.000 0.338 197 H C 0.634 175.961 175.328 -0.002 0.000 1.261 197 H CA -0.365 55.713 56.048 0.049 0.000 1.136 197 H CB 0.345 30.114 29.762 0.012 0.000 1.875 197 H HN 0.654 nan 8.280 nan 0.000 0.550 198 T N -1.801 112.865 114.554 0.186 0.000 9.697 198 T HA -0.386 3.964 4.350 -0.001 0.000 0.301 198 T C 1.758 176.467 174.700 0.015 0.000 1.577 198 T CA 2.634 64.771 62.100 0.061 0.000 1.753 198 T CB -2.114 66.803 68.868 0.082 0.000 2.069 198 T HN 0.726 nan 8.240 nan 0.000 0.499 199 S N 1.824 117.536 115.700 0.021 0.000 2.419 199 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 199 S C 1.566 176.138 174.600 -0.047 0.000 1.019 199 S CA 1.485 59.672 58.200 -0.021 0.000 0.982 199 S CB -0.515 62.676 63.200 -0.014 0.000 0.789 199 S HN 0.686 nan 8.310 nan 0.000 0.490 200 D N 1.477 121.846 120.400 -0.053 0.000 2.340 200 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 200 D C 0.956 177.255 176.300 -0.001 0.000 1.039 200 D CA 0.386 54.353 54.000 -0.055 0.000 0.866 200 D CB 0.172 40.909 40.800 -0.105 0.000 0.913 200 D HN 0.497 nan 8.370 nan 0.000 0.523 201 T N -1.497 113.031 114.554 -0.044 0.000 2.944 201 T HA 0.356 4.706 4.350 -0.001 0.000 0.284 201 T C -2.083 172.398 174.700 -0.365 0.000 1.010 201 T CA -1.514 60.473 62.100 -0.189 0.000 1.025 201 T CB 2.825 71.584 68.868 -0.182 0.000 1.079 201 T HN -0.238 nan 8.240 nan 0.000 0.516 202 P HA 0.261 nan 4.420 nan 0.000 0.267 202 P C -0.532 176.383 177.300 -0.642 0.000 1.289 202 P CA -0.365 62.374 63.100 -0.601 0.000 0.866 202 P CB -0.084 31.249 31.700 -0.611 0.000 1.309 203 F N 1.378 121.181 119.950 -0.244 0.000 2.438 203 F HA 0.419 4.945 4.527 -0.001 0.000 0.356 203 F C 0.847 176.537 175.800 -0.183 0.000 1.099 203 F CA -0.375 57.488 58.000 -0.229 0.000 1.185 203 F CB 0.321 39.135 39.000 -0.311 0.000 1.115 203 F HN -0.194 nan 8.300 nan 0.000 0.526 204 D N 2.428 122.845 120.400 0.029 0.000 2.549 204 D HA 0.311 4.950 4.640 -0.001 0.000 0.251 204 D C 0.263 176.577 176.300 0.024 0.000 1.153 204 D CA -0.435 53.562 54.000 -0.006 0.000 0.861 204 D CB 1.840 42.627 40.800 -0.021 0.000 1.207 204 D HN 0.312 nan 8.370 nan 0.000 0.543 205 V N 1.739 121.665 119.914 0.021 0.000 3.660 205 V HA 0.079 4.198 4.120 -0.001 0.000 0.276 205 V C 2.013 178.140 176.094 0.056 0.000 1.317 205 V CA 0.866 63.205 62.300 0.065 0.000 1.097 205 V CB -0.335 31.566 31.823 0.130 0.000 0.863 205 V HN 0.515 nan 8.190 nan 0.000 0.438 206 S N 2.080 117.798 115.700 0.030 0.000 2.399 206 S HA -0.342 4.128 4.470 -0.001 0.000 0.235 206 S C 1.727 176.343 174.600 0.027 0.000 1.063 206 S CA 2.341 60.555 58.200 0.024 0.000 1.070 206 S CB -0.661 62.545 63.200 0.010 0.000 0.904 206 S HN 0.769 nan 8.310 nan 0.000 0.456 207 K N -0.141 120.275 120.400 0.027 0.000 2.358 207 K HA 0.354 4.674 4.320 -0.001 0.000 0.200 207 K C -0.660 175.958 176.600 0.030 0.000 1.030 207 K CA -0.345 55.956 56.287 0.024 0.000 1.097 207 K CB 0.185 32.696 32.500 0.017 0.000 0.862 207 K HN 0.264 nan 8.250 nan 0.000 0.534 208 L N 1.137 122.386 121.223 0.043 0.000 2.326 208 L HA 0.127 4.467 4.340 -0.001 0.000 0.278 208 L C 0.451 177.348 176.870 0.045 0.000 1.092 208 L CA 0.444 55.313 54.840 0.049 0.000 0.810 208 L CB 1.091 43.194 42.059 0.073 0.000 1.153 208 L HN 0.031 nan 8.230 nan 0.000 0.439 209 N N 0.966 119.684 118.700 0.030 0.000 2.171 209 N HA 0.187 4.927 4.740 -0.001 0.000 0.212 209 N C -0.621 174.894 175.510 0.009 0.000 1.184 209 N CA -0.119 52.943 53.050 0.020 0.000 0.888 209 N CB 0.770 39.263 38.487 0.011 0.000 1.038 209 N HN 0.639 nan 8.380 nan 0.000 0.517 210 E N -0.077 120.132 120.200 0.014 0.000 2.445 210 E HA 0.451 4.801 4.350 -0.001 0.000 0.279 210 E C -1.909 174.701 176.600 0.018 0.000 1.018 210 E CA -0.719 55.680 56.400 -0.001 0.000 0.816 210 E CB 1.282 30.975 29.700 -0.012 0.000 1.356 210 E HN -0.210 nan 8.360 nan 0.000 0.462 211 L N 1.909 123.135 121.223 0.005 0.000 2.371 211 L HA 0.568 4.908 4.340 -0.001 0.000 0.262 211 L C -2.453 174.415 176.870 -0.003 0.000 1.006 211 L CA -2.182 52.676 54.840 0.030 0.000 0.818 211 L CB 1.359 43.454 42.059 0.060 0.000 1.354 211 L HN 0.491 nan 8.230 nan 0.000 0.415 212 P HA 0.068 nan 4.420 nan 0.000 0.266 212 P C -0.992 176.285 177.300 -0.038 0.000 1.193 212 P CA -0.129 62.963 63.100 -0.014 0.000 0.770 212 P CB 0.331 32.042 31.700 0.019 0.000 0.836 213 K N 2.172 122.496 120.400 -0.126 0.000 2.276 213 K HA 0.358 4.678 4.320 -0.001 0.000 0.285 213 K C -0.749 175.859 176.600 0.013 0.000 1.062 213 K CA -0.301 55.850 56.287 -0.227 0.000 0.918 213 K CB 0.655 32.737 32.500 -0.698 0.000 1.055 213 K HN 0.164 nan 8.250 nan 0.000 0.477 214 V N 2.162 122.197 119.914 0.201 0.000 2.525 214 V HA 0.483 4.603 4.120 -0.001 0.000 0.299 214 V C 0.512 176.784 176.094 0.298 0.000 1.034 214 V CA -1.035 61.427 62.300 0.269 0.000 0.863 214 V CB 1.910 33.837 31.823 0.172 0.000 0.999 214 V HN 0.848 nan 8.190 nan 0.000 0.423 215 G N 3.846 112.783 108.800 0.229 0.000 2.552 215 G HA2 0.847 4.807 3.960 -0.001 0.000 0.324 215 G HA3 0.847 4.807 3.960 -0.001 0.000 0.324 215 G C -1.052 173.856 174.900 0.013 0.000 1.217 215 G CA -0.693 44.413 45.100 0.010 0.000 0.989 215 G HN 0.586 nan 8.290 nan 0.000 0.490 216 I N 0.406 120.973 120.570 -0.005 0.000 2.499 216 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 216 I C -0.222 175.909 176.117 0.022 0.000 1.048 216 I CA -1.021 60.294 61.300 0.026 0.000 1.062 216 I CB 2.208 40.248 38.000 0.067 0.000 1.238 216 I HN 0.377 nan 8.210 nan 0.000 0.426 217 V N 2.950 122.880 119.914 0.027 0.000 2.667 217 V HA 0.527 4.647 4.120 -0.001 0.000 0.308 217 V C -1.112 175.066 176.094 0.140 0.000 1.048 217 V CA -0.799 61.535 62.300 0.057 0.000 0.928 217 V CB 1.800 33.625 31.823 0.003 0.000 1.004 217 V HN 0.591 nan 8.190 nan 0.000 0.444 218 Y N 2.770 123.102 120.300 0.054 0.000 2.387 218 Y HA 0.628 5.178 4.550 -0.001 0.000 0.330 218 Y C 0.021 176.005 175.900 0.140 0.000 1.133 218 Y CA -0.484 57.679 58.100 0.105 0.000 1.152 218 Y CB 1.942 40.481 38.460 0.132 0.000 1.215 218 Y HN 0.902 nan 8.280 nan 0.000 0.466 219 N N 3.468 122.061 118.700 -0.179 0.000 2.319 219 N HA 0.573 5.312 4.740 -0.001 0.000 0.305 219 N C -1.852 173.601 175.510 -0.096 0.000 1.103 219 N CA -0.434 52.509 53.050 -0.179 0.000 0.815 219 N CB 1.844 40.236 38.487 -0.159 0.000 1.288 219 N HN 0.546 nan 8.380 nan 0.000 0.493 220 Y N -1.968 118.258 120.300 -0.122 0.000 2.851 220 Y HA 0.632 5.182 4.550 -0.001 0.000 0.359 220 Y C -1.302 174.520 175.900 -0.131 0.000 1.231 220 Y CA -1.894 56.154 58.100 -0.087 0.000 1.106 220 Y CB 0.153 38.619 38.460 0.009 0.000 1.409 220 Y HN 0.512 nan 8.280 nan 0.000 0.454 221 A N 1.800 124.656 122.820 0.060 0.000 2.540 221 A HA 0.186 4.505 4.320 -0.001 0.000 0.239 221 A C 0.820 178.258 177.584 -0.243 0.000 1.061 221 A CA 0.755 52.758 52.037 -0.057 0.000 0.758 221 A CB -0.894 18.134 19.000 0.047 0.000 0.991 221 A HN 1.214 nan 8.150 nan 0.000 0.502 222 N N -0.384 117.987 118.700 -0.549 0.000 2.721 222 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 222 N C 0.307 175.286 175.510 -0.884 0.000 1.072 222 N CA 0.017 52.673 53.050 -0.656 0.000 0.710 222 N CB -0.867 37.525 38.487 -0.159 0.000 0.993 222 N HN 1.269 nan 8.380 nan 0.000 0.547 223 A N 0.606 122.482 122.820 -1.573 0.000 2.546 223 A HA 0.265 4.584 4.320 -0.001 0.000 0.243 223 A C 0.666 177.876 177.584 -0.622 0.000 1.063 223 A CA 0.707 51.826 52.037 -1.531 0.000 0.757 223 A CB 0.677 18.910 19.000 -1.278 0.000 0.991 223 A HN 0.460 nan 8.150 nan 0.000 0.503 224 S N 0.437 116.004 115.700 -0.222 0.000 2.580 224 S HA 0.283 4.753 4.470 -0.001 0.000 0.274 224 S C 0.803 175.405 174.600 0.005 0.000 1.329 224 S CA 0.043 58.227 58.200 -0.027 0.000 1.036 224 S CB 0.523 63.758 63.200 0.058 0.000 0.919 224 S HN 0.759 nan 8.310 nan 0.000 0.515 225 D N 3.560 123.985 120.400 0.041 0.000 2.369 225 D HA 0.002 4.642 4.640 -0.001 0.000 0.211 225 D C 1.588 177.906 176.300 0.031 0.000 1.077 225 D CA -0.078 53.950 54.000 0.047 0.000 0.842 225 D CB -0.199 40.641 40.800 0.067 0.000 0.947 225 D HN 0.374 nan 8.370 nan 0.000 0.509 226 L N 1.034 122.275 121.223 0.030 0.000 1.990 226 L HA -0.056 4.284 4.340 -0.001 0.000 0.213 226 L C -0.423 176.450 176.870 0.006 0.000 1.072 226 L CA 1.881 56.733 54.840 0.020 0.000 0.755 226 L CB -1.879 40.194 42.059 0.023 0.000 0.889 226 L HN 0.084 nan 8.230 nan 0.000 0.432 227 P HA -0.161 nan 4.420 nan 0.000 0.215 227 P C 1.556 178.830 177.300 -0.044 0.000 1.153 227 P CA 1.980 65.069 63.100 -0.018 0.000 0.853 227 P CB -0.052 31.653 31.700 0.009 0.000 0.788 228 A N -0.237 122.570 122.820 -0.023 0.000 1.873 228 A HA -0.193 4.126 4.320 -0.001 0.000 0.215 228 A C 2.124 179.695 177.584 -0.020 0.000 1.186 228 A CA 1.606 53.624 52.037 -0.031 0.000 0.616 228 A CB -1.027 17.965 19.000 -0.015 0.000 0.823 228 A HN 0.088 nan 8.150 nan 0.000 0.442 229 K N -0.275 120.124 120.400 -0.001 0.000 2.032 229 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 229 K C 2.295 178.896 176.600 0.001 0.000 1.048 229 K CA 1.270 57.563 56.287 0.010 0.000 0.927 229 K CB -0.368 32.143 32.500 0.018 0.000 0.712 229 K HN 0.441 nan 8.250 nan 0.000 0.441 230 A N 1.294 124.104 122.820 -0.017 0.000 1.933 230 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 230 A C 2.096 179.648 177.584 -0.052 0.000 1.175 230 A CA 1.320 53.341 52.037 -0.027 0.000 0.628 230 A CB -0.546 18.430 19.000 -0.041 0.000 0.814 230 A HN 0.169 nan 8.150 nan 0.000 0.444 231 L N -0.949 120.198 121.223 -0.125 0.000 2.131 231 L HA -0.082 4.258 4.340 -0.001 0.000 0.206 231 L C 2.445 179.343 176.870 0.046 0.000 1.087 231 L CA 0.634 55.326 54.840 -0.247 0.000 0.767 231 L CB -0.566 41.214 42.059 -0.465 0.000 0.917 231 L HN 0.206 nan 8.230 nan 0.000 0.441 232 V N -0.077 119.861 119.914 0.040 0.000 2.295 232 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 232 V C 2.140 178.289 176.094 0.091 0.000 1.049 232 V CA 1.856 64.206 62.300 0.082 0.000 1.024 232 V CB -0.478 31.379 31.823 0.057 0.000 0.648 232 V HN 0.405 nan 8.190 nan 0.000 0.447 233 D N 0.748 121.189 120.400 0.068 0.000 2.117 233 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 233 D C 2.078 178.430 176.300 0.087 0.000 0.987 233 D CA 1.710 55.748 54.000 0.064 0.000 0.829 233 D CB -0.350 40.477 40.800 0.045 0.000 0.961 233 D HN 0.452 nan 8.370 nan 0.000 0.460 234 A N -0.153 122.743 122.820 0.127 0.000 2.248 234 A HA 0.284 4.604 4.320 -0.001 0.000 0.210 234 A C 1.684 179.378 177.584 0.183 0.000 1.174 234 A CA 1.254 53.397 52.037 0.177 0.000 0.750 234 A CB -0.529 18.635 19.000 0.273 0.000 0.780 234 A HN 0.298 nan 8.150 nan 0.000 0.478 235 G N -2.258 106.639 108.800 0.162 0.000 2.160 235 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 235 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 235 G C -0.070 174.878 174.900 0.080 0.000 1.022 235 G CA 0.114 45.273 45.100 0.099 0.000 0.741 235 G HN 0.396 nan 8.290 nan 0.000 0.508 236 Y N 0.808 121.118 120.300 0.017 0.000 2.702 236 Y HA 0.118 4.668 4.550 -0.001 0.000 0.336 236 Y C 1.783 177.697 175.900 0.023 0.000 1.235 236 Y CA 0.592 58.702 58.100 0.017 0.000 1.492 236 Y CB 0.547 39.017 38.460 0.015 0.000 1.308 236 Y HN 0.235 nan 8.280 nan 0.000 0.589 237 D N 1.495 121.913 120.400 0.029 0.000 2.277 237 D HA 0.071 4.710 4.640 -0.001 0.000 0.208 237 D C 0.658 177.013 176.300 0.092 0.000 0.962 237 D CA 1.075 55.101 54.000 0.043 0.000 0.865 237 D CB 0.431 41.236 40.800 0.008 0.000 0.939 237 D HN 0.677 nan 8.370 nan 0.000 0.510 238 G N 0.215 109.100 108.800 0.142 0.000 2.732 238 G HA2 0.490 4.449 3.960 -0.001 0.000 0.296 238 G HA3 0.490 4.449 3.960 -0.001 0.000 0.296 238 G C -1.365 173.617 174.900 0.137 0.000 1.448 238 G CA -0.571 44.601 45.100 0.120 0.000 0.911 238 G HN -0.072 nan 8.290 nan 0.000 0.528 239 I N 1.506 122.113 120.570 0.061 0.000 2.498 239 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 239 I C 0.025 176.124 176.117 -0.030 0.000 1.032 239 I CA -1.122 60.186 61.300 0.013 0.000 1.073 239 I CB 1.646 39.627 38.000 -0.033 0.000 1.251 239 I HN 0.447 nan 8.210 nan 0.000 0.426 240 V N 3.286 123.195 119.914 -0.008 0.000 2.435 240 V HA 0.606 4.726 4.120 -0.001 0.000 0.290 240 V C -0.089 175.972 176.094 -0.055 0.000 1.030 240 V CA -0.189 62.098 62.300 -0.021 0.000 0.881 240 V CB 1.761 33.612 31.823 0.048 0.000 0.983 240 V HN 0.836 nan 8.190 nan 0.000 0.445 241 S N 5.017 120.647 115.700 -0.116 0.000 2.442 241 S HA 0.732 5.201 4.470 -0.001 0.000 0.297 241 S C 0.262 174.813 174.600 -0.080 0.000 1.131 241 S CA -0.035 58.089 58.200 -0.127 0.000 1.092 241 S CB 0.886 63.939 63.200 -0.244 0.000 0.998 241 S HN 1.903 nan 8.310 nan 0.000 0.478 242 A N 4.974 127.770 122.820 -0.040 0.000 2.923 242 A HA 0.602 4.922 4.320 -0.001 0.000 0.306 242 A C 0.909 178.394 177.584 -0.165 0.000 1.542 242 A CA -0.298 51.713 52.037 -0.043 0.000 1.225 242 A CB -0.828 18.217 19.000 0.076 0.000 1.147 242 A HN 1.009 nan 8.150 nan 0.000 0.542 243 G N 0.386 109.102 108.800 -0.140 0.000 2.653 243 G HA2 0.463 4.422 3.960 -0.001 0.000 0.265 243 G HA3 0.463 4.422 3.960 -0.001 0.000 0.265 243 G C 0.280 175.089 174.900 -0.153 0.000 1.237 243 G CA 0.228 45.239 45.100 -0.147 0.000 0.946 243 G HN 1.342 nan 8.290 nan 0.000 0.522 244 V N -1.278 118.569 119.914 -0.111 0.000 2.716 244 V HA 0.829 4.948 4.120 -0.001 0.000 0.304 244 V C 1.308 177.377 176.094 -0.042 0.000 1.053 244 V CA 0.203 62.452 62.300 -0.085 0.000 0.984 244 V CB 0.319 32.112 31.823 -0.051 0.000 1.021 244 V HN 2.169 nan 8.190 nan 0.000 0.467 245 G N 2.747 111.530 108.800 -0.029 0.000 2.614 245 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.303 245 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.303 245 G C 0.436 175.330 174.900 -0.010 0.000 1.270 245 G CA 0.800 45.894 45.100 -0.010 0.000 0.988 245 G HN 1.421 nan 8.290 nan 0.000 0.551 246 N N 2.732 121.432 118.700 0.001 0.000 3.254 246 N HA 0.423 5.162 4.740 -0.001 0.000 0.308 246 N C 1.305 176.815 175.510 0.000 0.000 1.281 246 N CA 1.445 54.499 53.050 0.005 0.000 1.212 246 N CB -1.001 37.496 38.487 0.016 0.000 1.478 246 N HN 2.020 nan 8.380 nan 0.000 0.548 247 G N 1.159 109.946 108.800 -0.021 0.000 2.221 247 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.265 247 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.265 247 G C -0.195 174.670 174.900 -0.059 0.000 1.041 247 G CA -0.228 44.842 45.100 -0.049 0.000 0.807 247 G HN 0.540 nan 8.290 nan 0.000 0.502 248 N N -0.205 118.477 118.700 -0.029 0.000 2.525 248 N HA 0.548 5.287 4.740 -0.001 0.000 0.271 248 N C 0.391 175.887 175.510 -0.024 0.000 1.194 248 N CA 0.002 53.055 53.050 0.005 0.000 0.964 248 N CB 1.106 39.619 38.487 0.043 0.000 1.126 248 N HN 0.132 nan 8.380 nan 0.000 0.452 249 L N 1.494 122.726 121.223 0.016 0.000 2.333 249 L HA 0.355 4.695 4.340 -0.001 0.000 0.269 249 L C -0.036 176.910 176.870 0.127 0.000 1.010 249 L CA -0.816 54.029 54.840 0.008 0.000 0.818 249 L CB 0.571 42.557 42.059 -0.121 0.000 1.306 249 L HN 0.508 nan 8.230 nan 0.000 0.430 250 Y N 2.171 122.452 120.300 -0.031 0.000 2.346 250 Y HA 0.032 4.582 4.550 -0.001 0.000 0.330 250 Y C 1.666 177.588 175.900 0.036 0.000 1.178 250 Y CA -0.268 57.809 58.100 -0.038 0.000 1.331 250 Y CB 0.943 39.315 38.460 -0.147 0.000 1.253 250 Y HN 0.700 nan 8.280 nan 0.000 0.529 251 K N 0.908 120.865 120.400 -0.738 0.000 2.030 251 K HA -0.287 4.033 4.320 -0.001 0.000 0.222 251 K C 1.811 178.277 176.600 -0.224 0.000 1.056 251 K CA 2.518 58.526 56.287 -0.465 0.000 0.957 251 K CB -0.924 31.276 32.500 -0.499 0.000 0.727 251 K HN 0.593 nan 8.250 nan 0.000 0.452 252 S N 0.796 116.373 115.700 -0.205 0.000 2.383 252 S HA -0.101 4.368 4.470 -0.001 0.000 0.229 252 S C 2.140 176.795 174.600 0.090 0.000 1.030 252 S CA 1.439 59.655 58.200 0.027 0.000 1.002 252 S CB -0.317 62.981 63.200 0.164 0.000 0.829 252 S HN 0.253 nan 8.310 nan 0.000 0.467 253 V N 0.973 120.968 119.914 0.135 0.000 2.323 253 V HA -0.102 4.017 4.120 -0.001 0.000 0.244 253 V C 1.885 178.034 176.094 0.093 0.000 1.041 253 V CA 1.485 63.839 62.300 0.090 0.000 1.025 253 V CB -0.733 31.133 31.823 0.072 0.000 0.656 253 V HN 0.429 nan 8.190 nan 0.000 0.451 254 F N 1.330 121.247 119.950 -0.055 0.000 2.091 254 F HA -0.258 4.269 4.527 -0.001 0.000 0.299 254 F C 2.325 178.111 175.800 -0.024 0.000 1.103 254 F CA 2.049 60.017 58.000 -0.053 0.000 1.228 254 F CB -0.597 38.337 39.000 -0.109 0.000 0.984 254 F HN 0.252 nan 8.300 nan 0.000 0.477 255 D N -0.824 119.743 120.400 0.278 0.000 2.087 255 D HA -0.179 4.460 4.640 -0.001 0.000 0.192 255 D C 2.039 178.423 176.300 0.140 0.000 0.993 255 D CA 2.325 56.418 54.000 0.156 0.000 0.828 255 D CB -0.045 40.786 40.800 0.051 0.000 0.968 255 D HN 0.290 nan 8.370 nan 0.000 0.448 256 T N 1.222 115.838 114.554 0.103 0.000 2.720 256 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 256 T C 1.935 176.692 174.700 0.095 0.000 1.037 256 T CA 0.544 62.693 62.100 0.081 0.000 1.144 256 T CB -0.178 68.722 68.868 0.054 0.000 0.864 256 T HN 0.025 nan 8.240 nan 0.000 0.444 257 L N 0.988 122.266 121.223 0.090 0.000 2.141 257 L HA 0.165 4.505 4.340 -0.001 0.000 0.209 257 L C 2.739 179.793 176.870 0.306 0.000 1.094 257 L CA 1.198 56.090 54.840 0.087 0.000 0.763 257 L CB -1.189 40.791 42.059 -0.132 0.000 0.908 257 L HN 0.247 nan 8.230 nan 0.000 0.437 258 A N -1.254 121.789 122.820 0.373 0.000 1.933 258 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 258 A C 2.452 180.188 177.584 0.253 0.000 1.175 258 A CA 2.214 54.455 52.037 0.340 0.000 0.628 258 A CB -0.925 18.224 19.000 0.247 0.000 0.814 258 A HN 0.498 nan 8.150 nan 0.000 0.444 259 T N -2.714 111.955 114.554 0.191 0.000 2.978 259 T HA 0.236 4.585 4.350 -0.001 0.000 0.262 259 T C 1.937 176.713 174.700 0.126 0.000 1.063 259 T CA 1.446 63.628 62.100 0.137 0.000 1.140 259 T CB -0.398 68.532 68.868 0.103 0.000 0.886 259 T HN 0.491 nan 8.240 nan 0.000 0.470 260 A N 1.821 124.720 122.820 0.131 0.000 1.902 260 A HA 0.298 4.618 4.320 -0.001 0.000 0.217 260 A C 2.846 180.507 177.584 0.127 0.000 1.181 260 A CA 2.019 54.122 52.037 0.109 0.000 0.623 260 A CB -1.495 17.556 19.000 0.086 0.000 0.818 260 A HN 0.813 nan 8.150 nan 0.000 0.443 261 A N -0.442 122.489 122.820 0.185 0.000 1.902 261 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 261 A C 2.121 179.786 177.584 0.135 0.000 1.181 261 A CA 1.956 54.111 52.037 0.195 0.000 0.623 261 A CB -0.442 18.761 19.000 0.338 0.000 0.818 261 A HN 0.543 nan 8.150 nan 0.000 0.443 262 K N -1.074 119.401 120.400 0.124 0.000 2.057 262 K HA -0.087 4.233 4.320 -0.001 0.000 0.207 262 K C 1.378 178.019 176.600 0.069 0.000 1.049 262 K CA 1.647 57.984 56.287 0.083 0.000 0.931 262 K CB -0.278 32.269 32.500 0.077 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.440 263 T N -0.202 114.397 114.554 0.075 0.000 3.284 263 T HA 0.061 4.410 4.350 -0.001 0.000 0.252 263 T C 0.802 175.540 174.700 0.063 0.000 1.144 263 T CA 0.787 62.925 62.100 0.063 0.000 1.021 263 T CB -0.002 68.904 68.868 0.062 0.000 0.984 263 T HN 0.586 nan 8.240 nan 0.000 0.545 264 G N 1.255 110.096 108.800 0.069 0.000 2.176 264 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.253 264 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.253 264 G C 0.319 175.262 174.900 0.072 0.000 0.979 264 G CA 0.112 45.252 45.100 0.066 0.000 0.641 264 G HN 0.510 nan 8.290 nan 0.000 0.530 265 T N 1.903 116.506 114.554 0.083 0.000 2.752 265 T HA 0.572 4.921 4.350 -0.001 0.000 0.295 265 T C 0.815 175.566 174.700 0.086 0.000 0.923 265 T CA 0.523 62.674 62.100 0.085 0.000 1.112 265 T CB 1.292 70.213 68.868 0.089 0.000 0.884 265 T HN 1.334 nan 8.240 nan 0.000 0.525 266 A N 4.170 127.036 122.820 0.077 0.000 2.522 266 A HA 0.390 4.709 4.320 -0.001 0.000 0.256 266 A C 0.203 177.807 177.584 0.033 0.000 1.086 266 A CA -0.295 51.782 52.037 0.067 0.000 0.763 266 A CB -0.037 19.004 19.000 0.068 0.000 1.024 266 A HN 0.688 nan 8.150 nan 0.000 0.502 267 V N 4.577 124.498 119.914 0.012 0.000 2.384 267 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 267 V C -0.203 175.765 176.094 -0.210 0.000 1.020 267 V CA -0.451 61.772 62.300 -0.129 0.000 0.850 267 V CB 1.472 33.160 31.823 -0.224 0.000 0.987 267 V HN 0.613 nan 8.190 nan 0.000 0.436 268 V N 6.021 125.793 119.914 -0.237 0.000 2.384 268 V HA 0.470 4.589 4.120 -0.001 0.000 0.287 268 V C 0.240 176.170 176.094 -0.273 0.000 1.020 268 V CA -0.810 61.324 62.300 -0.276 0.000 0.850 268 V CB 1.733 33.398 31.823 -0.264 0.000 0.987 268 V HN 0.769 nan 8.190 nan 0.000 0.436 269 R N 2.741 123.068 120.500 -0.287 0.000 2.216 269 R HA 0.558 4.898 4.340 -0.001 0.000 0.332 269 R C 0.090 176.313 176.300 -0.129 0.000 1.056 269 R CA 0.061 56.012 56.100 -0.247 0.000 0.901 269 R CB 1.403 31.568 30.300 -0.224 0.000 1.039 269 R HN 0.752 nan 8.270 nan 0.000 0.456 270 S N 1.215 116.860 115.700 -0.093 0.000 2.874 270 S HA 0.571 5.040 4.470 -0.001 0.000 0.318 270 S C -0.976 173.601 174.600 -0.037 0.000 1.109 270 S CA -0.572 57.613 58.200 -0.024 0.000 0.878 270 S CB 1.955 65.172 63.200 0.027 0.000 1.307 270 S HN 0.431 nan 8.310 nan 0.000 0.592 271 S N -0.837 114.855 115.700 -0.013 0.000 2.541 271 S HA 0.416 4.885 4.470 -0.001 0.000 0.280 271 S C 0.316 174.904 174.600 -0.020 0.000 1.112 271 S CA -0.743 57.437 58.200 -0.033 0.000 0.925 271 S CB 1.159 64.349 63.200 -0.017 0.000 1.067 271 S HN 0.732 nan 8.310 nan 0.000 0.479 272 R N 1.995 122.457 120.500 -0.064 0.000 2.316 272 R HA 0.128 4.467 4.340 -0.001 0.000 0.202 272 R C 0.875 177.189 176.300 0.023 0.000 1.029 272 R CA 0.523 56.621 56.100 -0.003 0.000 1.018 272 R CB -0.856 29.355 30.300 -0.147 0.000 0.888 272 R HN 0.332 nan 8.270 nan 0.000 0.471 273 V N 1.294 121.209 119.914 0.001 0.000 2.555 273 V HA 0.189 4.308 4.120 -0.001 0.000 0.286 273 V C -1.367 174.738 176.094 0.018 0.000 1.044 273 V CA -1.852 60.454 62.300 0.011 0.000 1.026 273 V CB 1.253 33.077 31.823 0.002 0.000 0.981 273 V HN 0.091 nan 8.190 nan 0.000 0.480 274 P HA -0.047 nan 4.420 nan 0.000 0.218 274 P C 0.592 177.896 177.300 0.006 0.000 1.148 274 P CA 1.728 64.838 63.100 0.016 0.000 0.822 274 P CB -0.097 31.610 31.700 0.012 0.000 0.784 275 T N -4.811 109.742 114.554 -0.002 0.000 2.901 275 T HA 0.635 4.984 4.350 -0.001 0.000 0.293 275 T C 0.010 174.699 174.700 -0.018 0.000 1.084 275 T CA -0.045 62.046 62.100 -0.015 0.000 1.008 275 T CB 1.984 70.835 68.868 -0.028 0.000 1.170 275 T HN 0.360 nan 8.240 nan 0.000 0.509 276 G N 0.039 108.820 108.800 -0.032 0.000 2.730 276 G HA2 0.442 4.401 3.960 -0.001 0.000 0.686 276 G HA3 0.442 4.401 3.960 -0.001 0.000 0.686 276 G C -0.148 174.753 174.900 0.002 0.000 1.343 276 G CA -0.300 44.783 45.100 -0.028 0.000 0.826 276 G HN 1.702 nan 8.290 nan 0.000 0.582 277 A N 0.106 122.935 122.820 0.015 0.000 2.302 277 A HA 0.827 5.146 4.320 -0.001 0.000 0.285 277 A C 0.706 178.311 177.584 0.036 0.000 1.105 277 A CA 0.601 52.663 52.037 0.042 0.000 0.816 277 A CB 0.897 19.934 19.000 0.062 0.000 1.067 277 A HN 1.546 nan 8.150 nan 0.000 0.489 278 T N 2.527 117.107 114.554 0.044 0.000 2.747 278 T HA 0.381 4.730 4.350 -0.001 0.000 0.301 278 T C 0.268 174.993 174.700 0.042 0.000 0.952 278 T CA 0.337 62.456 62.100 0.031 0.000 0.983 278 T CB 0.135 69.012 68.868 0.015 0.000 0.930 278 T HN 0.643 nan 8.240 nan 0.000 0.494 279 T N 4.011 118.589 114.554 0.039 0.000 2.918 279 T HA 0.348 4.698 4.350 -0.001 0.000 0.283 279 T C 0.423 175.151 174.700 0.047 0.000 1.001 279 T CA -0.673 61.454 62.100 0.046 0.000 1.041 279 T CB 0.978 69.869 68.868 0.040 0.000 1.028 279 T HN 0.525 nan 8.240 nan 0.000 0.511 280 Q N 0.669 120.499 119.800 0.051 0.000 2.185 280 Q HA 0.331 4.670 4.340 -0.001 0.000 0.225 280 Q C -0.436 175.594 176.000 0.051 0.000 0.983 280 Q CA -0.881 54.955 55.803 0.054 0.000 0.950 280 Q CB 0.611 29.381 28.738 0.053 0.000 1.176 280 Q HN 0.634 nan 8.270 nan 0.000 0.510 281 D N -1.188 119.244 120.400 0.053 0.000 2.746 281 D HA -0.200 4.439 4.640 -0.001 0.000 0.236 281 D C -0.484 175.845 176.300 0.047 0.000 1.129 281 D CA 1.016 55.044 54.000 0.047 0.000 0.691 281 D CB -1.319 39.503 40.800 0.037 0.000 1.077 281 D HN 0.586 nan 8.370 nan 0.000 0.432 282 A N 0.201 123.055 122.820 0.057 0.000 3.411 282 A HA 0.454 4.774 4.320 -0.001 0.000 0.197 282 A C 1.390 179.012 177.584 0.064 0.000 1.630 282 A CA -0.071 51.998 52.037 0.053 0.000 1.807 282 A CB 0.440 19.470 19.000 0.049 0.000 1.519 282 A HN 0.029 nan 8.150 nan 0.000 0.502 283 E N -0.763 119.483 120.200 0.076 0.000 2.400 283 E HA 0.210 4.559 4.350 -0.001 0.000 0.195 283 E C -0.696 175.990 176.600 0.145 0.000 1.012 283 E CA 0.054 56.509 56.400 0.092 0.000 0.875 283 E CB 0.604 30.355 29.700 0.085 0.000 0.859 283 E HN 0.188 nan 8.360 nan 0.000 0.498 284 V N 2.324 122.340 119.914 0.169 0.000 2.394 284 V HA 0.073 4.193 4.120 -0.001 0.000 0.282 284 V C -0.413 175.819 176.094 0.231 0.000 1.031 284 V CA -0.754 61.703 62.300 0.261 0.000 0.881 284 V CB 1.521 33.493 31.823 0.249 0.000 0.982 284 V HN 0.018 nan 8.190 nan 0.000 0.451 285 D N 3.721 124.296 120.400 0.291 0.000 2.483 285 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 285 D C 0.952 177.361 176.300 0.181 0.000 1.173 285 D CA -0.061 54.047 54.000 0.180 0.000 0.964 285 D CB 0.612 41.479 40.800 0.112 0.000 1.046 285 D HN 0.500 nan 8.370 nan 0.000 0.517 286 D N 2.577 123.064 120.400 0.145 0.000 2.097 286 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 286 D C 1.784 178.098 176.300 0.024 0.000 0.989 286 D CA 1.211 55.288 54.000 0.129 0.000 0.827 286 D CB 0.047 40.934 40.800 0.145 0.000 0.966 286 D HN 0.548 nan 8.370 nan 0.000 0.456 287 A N 1.234 124.053 122.820 -0.002 0.000 1.940 287 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 287 A C 2.110 179.617 177.584 -0.128 0.000 1.176 287 A CA 1.928 53.940 52.037 -0.042 0.000 0.631 287 A CB -0.509 18.473 19.000 -0.030 0.000 0.814 287 A HN 0.177 nan 8.150 nan 0.000 0.446 288 K N -1.778 118.491 120.400 -0.218 0.000 2.026 288 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 288 K C 1.692 177.913 176.600 -0.632 0.000 1.048 288 K CA 1.865 57.883 56.287 -0.447 0.000 0.929 288 K CB -0.290 31.820 32.500 -0.649 0.000 0.713 288 K HN 0.559 nan 8.250 nan 0.000 0.439 289 Y N -1.204 118.918 120.300 -0.296 0.000 2.397 289 Y HA 0.200 4.749 4.550 -0.001 0.000 0.292 289 Y C 1.555 177.212 175.900 -0.405 0.000 1.115 289 Y CA 0.715 58.501 58.100 -0.525 0.000 1.208 289 Y CB 0.632 38.317 38.460 -1.291 0.000 1.046 289 Y HN 0.349 nan 8.280 nan 0.000 0.552 290 G N -1.090 107.638 108.800 -0.121 0.000 2.138 290 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.193 290 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.193 290 G C -0.204 174.842 174.900 0.243 0.000 0.998 290 G CA -0.627 44.503 45.100 0.051 0.000 0.668 290 G HN 0.038 nan 8.290 nan 0.000 0.516 291 F N 0.143 120.114 119.950 0.035 0.000 2.382 291 F HA 0.691 5.217 4.527 -0.001 0.000 0.331 291 F C 0.803 176.566 175.800 -0.062 0.000 1.121 291 F CA -1.818 56.162 58.000 -0.033 0.000 1.183 291 F CB 1.480 40.446 39.000 -0.058 0.000 1.207 291 F HN -0.059 nan 8.300 nan 0.000 0.555 292 V N 1.748 121.689 119.914 0.044 0.000 2.495 292 V HA 0.666 4.786 4.120 -0.001 0.000 0.298 292 V C -0.157 175.826 176.094 -0.185 0.000 1.031 292 V CA -1.193 61.030 62.300 -0.128 0.000 0.871 292 V CB 1.466 33.100 31.823 -0.314 0.000 0.988 292 V HN 0.906 nan 8.190 nan 0.000 0.432 293 A N 3.091 125.839 122.820 -0.121 0.000 2.320 293 A HA 0.510 4.830 4.320 -0.001 0.000 0.287 293 A C 1.202 178.737 177.584 -0.081 0.000 1.181 293 A CA 0.247 52.241 52.037 -0.072 0.000 0.831 293 A CB 0.703 19.708 19.000 0.008 0.000 1.102 293 A HN 1.159 nan 8.150 nan 0.000 0.513 294 S N 2.643 118.323 115.700 -0.033 0.000 2.515 294 S HA 0.343 4.813 4.470 -0.001 0.000 0.231 294 S C 1.309 176.070 174.600 0.268 0.000 0.987 294 S CA 0.819 59.122 58.200 0.172 0.000 0.936 294 S CB -0.898 62.423 63.200 0.201 0.000 0.766 294 S HN 2.569 nan 8.310 nan 0.000 0.528 295 G N 0.902 109.797 108.800 0.159 0.000 2.539 295 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.256 295 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.256 295 G C 0.626 175.600 174.900 0.122 0.000 1.233 295 G CA 0.221 45.409 45.100 0.147 0.000 0.936 295 G HN 0.338 nan 8.290 nan 0.000 0.571 296 T N 1.215 115.842 114.554 0.122 0.000 2.962 296 T HA 0.106 4.455 4.350 -0.001 0.000 0.270 296 T C 1.427 176.164 174.700 0.062 0.000 1.088 296 T CA 1.129 63.286 62.100 0.095 0.000 1.127 296 T CB -0.398 68.569 68.868 0.165 0.000 0.883 296 T HN 0.438 nan 8.240 nan 0.000 0.493 297 L N 3.609 124.875 121.223 0.071 0.000 2.513 297 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 297 L C 0.776 177.689 176.870 0.071 0.000 1.187 297 L CA -0.753 54.110 54.840 0.038 0.000 0.895 297 L CB -0.016 42.093 42.059 0.084 0.000 1.147 297 L HN 0.337 nan 8.230 nan 0.000 0.483 298 N N 4.967 123.693 118.700 0.042 0.000 2.347 298 N HA 0.216 4.956 4.740 -0.001 0.000 0.253 298 N C -2.074 173.492 175.510 0.094 0.000 1.274 298 N CA -1.680 51.408 53.050 0.062 0.000 0.941 298 N CB -0.139 38.377 38.487 0.048 0.000 1.200 298 N HN 0.125 nan 8.380 nan 0.000 0.514 299 P HA -0.204 nan 4.420 nan 0.000 0.214 299 P C 0.994 178.377 177.300 0.139 0.000 1.169 299 P CA 1.946 65.113 63.100 0.112 0.000 0.908 299 P CB 0.022 31.787 31.700 0.108 0.000 0.791 300 Q N 0.348 120.234 119.800 0.142 0.000 2.045 300 Q HA -0.162 4.177 4.340 -0.001 0.000 0.206 300 Q C 2.092 178.219 176.000 0.212 0.000 0.991 300 Q CA 1.791 57.699 55.803 0.175 0.000 0.851 300 Q CB -1.209 27.629 28.738 0.168 0.000 0.911 300 Q HN 0.336 nan 8.270 nan 0.000 0.418 301 K N 0.042 120.542 120.400 0.167 0.000 2.148 301 K HA 0.048 4.367 4.320 -0.001 0.000 0.204 301 K C 2.059 178.813 176.600 0.257 0.000 1.050 301 K CA 0.910 57.311 56.287 0.190 0.000 0.942 301 K CB -0.173 32.286 32.500 -0.068 0.000 0.724 301 K HN 0.236 nan 8.250 nan 0.000 0.446 302 A N 1.676 124.634 122.820 0.230 0.000 1.898 302 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 302 A C 2.083 179.863 177.584 0.327 0.000 1.181 302 A CA 1.445 53.685 52.037 0.338 0.000 0.620 302 A CB -0.462 18.737 19.000 0.331 0.000 0.819 302 A HN 0.258 nan 8.150 nan 0.000 0.442 303 R N 0.029 120.683 120.500 0.256 0.000 2.091 303 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 303 R C 2.024 178.468 176.300 0.238 0.000 1.136 303 R CA 2.101 58.343 56.100 0.236 0.000 0.959 303 R CB -0.617 29.813 30.300 0.216 0.000 0.856 303 R HN 0.471 nan 8.270 nan 0.000 0.437 304 V N 0.427 120.495 119.914 0.256 0.000 2.515 304 V HA -0.116 4.003 4.120 -0.001 0.000 0.250 304 V C 1.849 177.927 176.094 -0.028 0.000 1.058 304 V CA 1.710 64.121 62.300 0.185 0.000 1.064 304 V CB -0.249 31.651 31.823 0.128 0.000 0.675 304 V HN 0.410 nan 8.190 nan 0.000 0.461 305 L N -0.506 120.696 121.223 -0.035 0.000 2.179 305 L HA 0.166 4.505 4.340 -0.001 0.000 0.208 305 L C 2.118 178.902 176.870 -0.144 0.000 1.096 305 L CA 2.000 56.659 54.840 -0.302 0.000 0.779 305 L CB -0.604 41.133 42.059 -0.537 0.000 0.922 305 L HN 0.416 nan 8.230 nan 0.000 0.443 306 L N -0.600 120.719 121.223 0.160 0.000 2.056 306 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 306 L C 2.442 179.373 176.870 0.102 0.000 1.078 306 L CA 1.679 56.672 54.840 0.255 0.000 0.749 306 L CB -0.651 41.592 42.059 0.307 0.000 0.901 306 L HN 0.396 nan 8.230 nan 0.000 0.433 307 Q N -1.101 118.744 119.800 0.075 0.000 2.061 307 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 307 Q C 2.151 178.135 176.000 -0.026 0.000 0.984 307 Q CA 1.603 57.442 55.803 0.059 0.000 0.846 307 Q CB -0.334 28.477 28.738 0.121 0.000 0.902 307 Q HN 0.353 nan 8.270 nan 0.000 0.421 308 L N 0.397 121.506 121.223 -0.191 0.000 2.017 308 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 308 L C 2.336 179.000 176.870 -0.343 0.000 1.073 308 L CA 2.033 56.591 54.840 -0.469 0.000 0.745 308 L CB -1.381 40.008 42.059 -1.116 0.000 0.894 308 L HN 0.177 nan 8.230 nan 0.000 0.432 309 A N -0.846 121.823 122.820 -0.251 0.000 1.877 309 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 309 A C 2.216 179.871 177.584 0.117 0.000 1.186 309 A CA 1.494 53.583 52.037 0.086 0.000 0.620 309 A CB -0.875 18.235 19.000 0.183 0.000 0.822 309 A HN 0.406 nan 8.150 nan 0.000 0.443 310 L N 0.506 121.777 121.223 0.080 0.000 2.549 310 L HA -0.115 4.225 4.340 -0.001 0.000 0.230 310 L C 2.400 179.313 176.870 0.071 0.000 1.162 310 L CA 1.384 56.272 54.840 0.080 0.000 0.834 310 L CB -0.594 41.507 42.059 0.070 0.000 0.947 310 L HN 0.699 nan 8.230 nan 0.000 0.452 311 T N -5.069 109.533 114.554 0.079 0.000 3.081 311 T HA 0.036 4.385 4.350 -0.001 0.000 0.250 311 T C 1.444 176.203 174.700 0.097 0.000 1.100 311 T CA 0.059 62.209 62.100 0.083 0.000 1.038 311 T CB 0.339 69.259 68.868 0.087 0.000 0.962 311 T HN 0.308 nan 8.240 nan 0.000 0.516 312 Q N 0.085 119.956 119.800 0.118 0.000 2.384 312 Q HA 0.278 4.617 4.340 -0.001 0.000 0.264 312 Q C 0.590 176.639 176.000 0.082 0.000 0.825 312 Q CA 0.412 56.273 55.803 0.096 0.000 0.984 312 Q CB 1.259 30.066 28.738 0.115 0.000 1.183 312 Q HN 0.488 nan 8.270 nan 0.000 0.537 313 T N -0.375 114.238 114.554 0.097 0.000 2.853 313 T HA 0.460 4.809 4.350 -0.001 0.000 0.311 313 T C -1.044 173.707 174.700 0.085 0.000 1.307 313 T CA -0.343 61.808 62.100 0.085 0.000 1.019 313 T CB 2.041 70.965 68.868 0.094 0.000 1.264 313 T HN -0.072 nan 8.240 nan 0.000 0.497 314 K N 1.330 121.773 120.400 0.072 0.000 2.402 314 K HA 0.321 4.640 4.320 -0.001 0.000 0.204 314 K C -0.315 176.327 176.600 0.070 0.000 1.056 314 K CA -0.202 56.126 56.287 0.069 0.000 1.069 314 K CB 0.434 32.968 32.500 0.057 0.000 0.888 314 K HN 0.530 nan 8.250 nan 0.000 0.546 315 D N 0.618 121.061 120.400 0.071 0.000 2.336 315 D HA 0.112 4.751 4.640 -0.001 0.000 0.249 315 D C -1.895 174.451 176.300 0.076 0.000 1.213 315 D CA -2.279 51.761 54.000 0.067 0.000 0.870 315 D CB 1.523 42.359 40.800 0.060 0.000 1.076 315 D HN -0.072 nan 8.370 nan 0.000 0.483 316 P HA -0.216 nan 4.420 nan 0.000 0.216 316 P C 0.936 178.276 177.300 0.067 0.000 1.154 316 P CA 1.597 64.738 63.100 0.068 0.000 0.865 316 P CB 0.212 31.953 31.700 0.068 0.000 0.789 317 Q N -1.402 118.435 119.800 0.062 0.000 2.119 317 Q HA -0.207 4.133 4.340 -0.001 0.000 0.201 317 Q C 2.323 178.373 176.000 0.083 0.000 0.972 317 Q CA 1.162 57.002 55.803 0.061 0.000 0.847 317 Q CB -0.404 28.362 28.738 0.047 0.000 0.903 317 Q HN 0.215 nan 8.270 nan 0.000 0.433 318 Q N 0.725 120.578 119.800 0.089 0.000 2.046 318 Q HA -0.056 4.283 4.340 -0.001 0.000 0.200 318 Q C 1.864 177.962 176.000 0.163 0.000 0.975 318 Q CA 1.291 57.160 55.803 0.110 0.000 0.836 318 Q CB -0.036 28.761 28.738 0.098 0.000 0.896 318 Q HN 0.383 nan 8.270 nan 0.000 0.428 319 I N 0.211 120.884 120.570 0.171 0.000 2.208 319 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 319 I C 2.257 178.557 176.117 0.305 0.000 1.097 319 I CA 1.375 62.822 61.300 0.246 0.000 1.363 319 I CB -0.375 37.732 38.000 0.178 0.000 1.051 319 I HN 0.303 nan 8.210 nan 0.000 0.413 320 Q N 1.197 121.100 119.800 0.172 0.000 2.124 320 Q HA -0.257 4.083 4.340 -0.001 0.000 0.202 320 Q C 2.078 178.215 176.000 0.230 0.000 0.977 320 Q CA 1.768 57.660 55.803 0.150 0.000 0.850 320 Q CB -0.197 28.586 28.738 0.075 0.000 0.901 320 Q HN 0.466 nan 8.270 nan 0.000 0.429 321 Q N -0.553 119.369 119.800 0.203 0.000 2.046 321 Q HA -0.056 4.284 4.340 -0.001 0.000 0.200 321 Q C 2.036 178.177 176.000 0.235 0.000 0.975 321 Q CA 1.649 57.556 55.803 0.174 0.000 0.836 321 Q CB -0.112 28.706 28.738 0.133 0.000 0.896 321 Q HN 0.485 nan 8.270 nan 0.000 0.428 322 I N -0.276 120.497 120.570 0.338 0.000 2.163 322 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 322 I C 1.599 177.971 176.117 0.426 0.000 1.085 322 I CA 1.127 62.715 61.300 0.480 0.000 1.347 322 I CB -0.166 38.113 38.000 0.464 0.000 1.044 322 I HN 0.211 nan 8.210 nan 0.000 0.408 323 F N 0.885 120.976 119.950 0.234 0.000 2.373 323 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 323 F C 1.906 177.777 175.800 0.118 0.000 1.080 323 F CA 1.484 59.591 58.000 0.179 0.000 1.417 323 F CB -0.686 38.393 39.000 0.131 0.000 1.070 323 F HN 0.188 nan 8.300 nan 0.000 0.546 324 N N -1.178 117.658 118.700 0.227 0.000 2.236 324 N HA 0.027 4.766 4.740 -0.001 0.000 0.196 324 N C 1.191 176.691 175.510 -0.017 0.000 1.114 324 N CA 0.052 53.165 53.050 0.105 0.000 0.859 324 N CB 0.226 38.770 38.487 0.096 0.000 0.982 324 N HN 0.396 nan 8.380 nan 0.000 0.493 325 Q N -0.897 118.839 119.800 -0.106 0.000 2.254 325 Q HA 0.151 4.490 4.340 -0.001 0.000 0.259 325 Q C -0.463 175.120 176.000 -0.695 0.000 0.815 325 Q CA 0.243 55.795 55.803 -0.418 0.000 0.961 325 Q CB 0.907 29.277 28.738 -0.613 0.000 1.140 325 Q HN 0.218 nan 8.270 nan 0.000 0.502 326 Y N 0.000 120.320 120.300 0.033 0.000 2.660 326 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 326 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 326 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758