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_B 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 -0.027 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 0.188 nan 4.420 nan 0.000 0.272 2 P C -0.908 176.358 177.300 -0.057 0.000 1.223 2 P CA -0.357 62.715 63.100 -0.046 0.000 0.784 2 P CB 0.596 32.267 31.700 -0.048 0.000 0.923 3 N N 1.630 120.287 118.700 -0.072 0.000 2.408 3 N HA 0.289 5.029 4.740 -0.000 0.000 0.257 3 N C -0.079 175.353 175.510 -0.130 0.000 1.064 3 N CA -0.124 52.871 53.050 -0.091 0.000 0.952 3 N CB 0.048 38.476 38.487 -0.098 0.000 1.093 3 N HN 0.398 nan 8.380 nan 0.000 0.490 4 I N -0.794 119.705 120.570 -0.120 0.000 2.436 4 I HA 0.446 4.615 4.170 -0.000 0.000 0.289 4 I C -0.330 175.700 176.117 -0.145 0.000 1.010 4 I CA -0.345 60.865 61.300 -0.149 0.000 1.098 4 I CB 1.793 39.729 38.000 -0.108 0.000 1.266 4 I HN 0.101 nan 8.210 nan 0.000 0.434 5 T N 7.687 122.110 114.554 -0.219 0.000 2.799 5 T HA 0.579 4.929 4.350 -0.000 0.000 0.286 5 T C 0.130 174.830 174.700 -0.001 0.000 0.973 5 T CA -0.114 61.913 62.100 -0.122 0.000 1.035 5 T CB 0.698 69.440 68.868 -0.209 0.000 0.932 5 T HN 0.465 nan 8.240 nan 0.000 0.469 6 I N 3.852 124.444 120.570 0.036 0.000 2.312 6 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 6 I C -0.802 175.371 176.117 0.093 0.000 1.008 6 I CA -0.867 60.474 61.300 0.068 0.000 1.226 6 I CB 1.226 39.251 38.000 0.042 0.000 1.371 6 I HN 0.231 nan 8.210 nan 0.000 0.468 7 L N 6.779 128.077 121.223 0.124 0.000 2.264 7 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 7 L C 0.412 177.336 176.870 0.089 0.000 1.039 7 L CA -0.268 54.641 54.840 0.115 0.000 0.829 7 L CB 0.912 43.059 42.059 0.147 0.000 1.211 7 L HN 0.624 nan 8.230 nan 0.000 0.427 8 A N 2.249 125.110 122.820 0.068 0.000 2.331 8 A HA 0.596 4.915 4.320 -0.000 0.000 0.283 8 A C 0.861 178.469 177.584 0.041 0.000 1.142 8 A CA 0.304 52.373 52.037 0.055 0.000 0.812 8 A CB 0.398 19.423 19.000 0.043 0.000 1.074 8 A HN 0.804 nan 8.150 nan 0.000 0.497 9 T N -1.072 113.496 114.554 0.024 0.000 3.087 9 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 9 T C 0.896 175.562 174.700 -0.057 0.000 0.956 9 T CA 1.132 63.219 62.100 -0.021 0.000 0.894 9 T CB -0.257 68.587 68.868 -0.040 0.000 1.160 9 T HN 2.502 nan 8.240 nan 0.000 0.532 10 G N 0.401 109.184 108.800 -0.028 0.000 2.317 10 G HA2 0.424 4.384 3.960 -0.000 0.000 0.196 10 G HA3 0.424 4.384 3.960 -0.000 0.000 0.196 10 G C 0.362 175.267 174.900 0.008 0.000 1.255 10 G CA 0.145 45.236 45.100 -0.014 0.000 1.243 10 G HN 1.924 nan 8.290 nan 0.000 0.535 11 G N -2.585 106.227 108.800 0.021 0.000 2.760 11 G HA2 0.205 4.165 3.960 -0.000 0.000 0.246 11 G HA3 0.205 4.165 3.960 -0.000 0.000 0.246 11 G C 0.898 175.866 174.900 0.113 0.000 1.359 11 G CA 0.815 45.961 45.100 0.076 0.000 0.861 11 G HN 1.904 nan 8.290 nan 0.000 0.541 12 T N 0.129 114.770 114.554 0.145 0.000 2.881 12 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 12 T C 2.466 177.186 174.700 0.034 0.000 1.068 12 T CA 1.590 63.751 62.100 0.102 0.000 1.131 12 T CB -0.167 68.698 68.868 -0.005 0.000 0.871 12 T HN 0.604 nan 8.240 nan 0.000 0.479 13 I N 0.826 121.429 120.570 0.054 0.000 2.335 13 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 13 I C 1.825 177.967 176.117 0.041 0.000 1.129 13 I CA 1.056 62.382 61.300 0.043 0.000 1.402 13 I CB -0.070 37.964 38.000 0.057 0.000 1.069 13 I HN 0.182 nan 8.210 nan 0.000 0.424 14 A N 0.211 123.061 122.820 0.051 0.000 2.630 14 A HA 0.517 4.837 4.320 -0.000 0.000 0.290 14 A C 0.765 178.388 177.584 0.064 0.000 1.267 14 A CA 0.074 52.140 52.037 0.049 0.000 0.950 14 A CB -0.669 18.357 19.000 0.043 0.000 1.144 14 A HN 0.373 nan 8.150 nan 0.000 0.527 15 G N -0.491 108.353 108.800 0.073 0.000 2.356 15 G HA2 0.469 4.429 3.960 -0.000 0.000 0.298 15 G HA3 0.469 4.429 3.960 -0.000 0.000 0.298 15 G C 0.173 175.132 174.900 0.100 0.000 1.145 15 G CA 0.034 45.212 45.100 0.130 0.000 0.850 15 G HN 0.591 nan 8.290 nan 0.000 0.487 16 G N 0.763 109.653 108.800 0.150 0.000 2.655 16 G HA2 0.544 4.504 3.960 -0.000 0.000 0.334 16 G HA3 0.544 4.504 3.960 -0.000 0.000 0.334 16 G C 0.461 175.457 174.900 0.160 0.000 1.099 16 G CA 0.008 45.177 45.100 0.115 0.000 1.075 16 G HN 0.808 nan 8.290 nan 0.000 0.463 17 G N 1.054 109.927 108.800 0.120 0.000 2.442 17 G HA2 0.235 4.195 3.960 -0.000 0.000 0.249 17 G HA3 0.235 4.195 3.960 -0.000 0.000 0.249 17 G C 0.541 175.499 174.900 0.096 0.000 1.263 17 G CA -0.410 44.774 45.100 0.139 0.000 0.846 17 G HN 0.524 nan 8.290 nan 0.000 0.555 18 D N -0.664 119.796 120.400 0.100 0.000 2.312 18 D HA 0.013 4.653 4.640 -0.000 0.000 0.211 18 D C 1.070 177.398 176.300 0.046 0.000 0.964 18 D CA 1.279 55.316 54.000 0.060 0.000 0.877 18 D CB 0.569 41.400 40.800 0.051 0.000 0.924 18 D HN 0.306 nan 8.370 nan 0.000 0.515 19 S N -2.316 113.415 115.700 0.051 0.000 2.703 19 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 19 S C -0.159 174.458 174.600 0.029 0.000 1.178 19 S CA 0.065 58.286 58.200 0.034 0.000 0.838 19 S CB 1.141 64.359 63.200 0.030 0.000 1.178 19 S HN -0.076 nan 8.310 nan 0.000 0.494 20 A N 0.504 123.335 122.820 0.018 0.000 1.901 20 A HA 0.163 4.483 4.320 -0.000 0.000 0.210 20 A C 1.953 179.542 177.584 0.009 0.000 1.208 20 A CA 1.808 53.850 52.037 0.009 0.000 0.644 20 A CB -1.386 17.617 19.000 0.005 0.000 0.863 20 A HN 1.102 nan 8.150 nan 0.000 0.454 21 T N -2.006 112.556 114.554 0.012 0.000 2.978 21 T HA 0.096 4.446 4.350 -0.000 0.000 0.262 21 T C 0.951 175.663 174.700 0.020 0.000 1.063 21 T CA 0.899 63.007 62.100 0.013 0.000 1.140 21 T CB -0.170 68.704 68.868 0.011 0.000 0.886 21 T HN 0.151 nan 8.240 nan 0.000 0.470 22 K N 3.002 123.418 120.400 0.028 0.000 2.349 22 K HA 0.296 4.615 4.320 -0.000 0.000 0.288 22 K C 1.236 177.876 176.600 0.066 0.000 1.058 22 K CA -0.118 56.195 56.287 0.042 0.000 0.953 22 K CB 0.797 33.321 32.500 0.040 0.000 0.997 22 K HN 0.246 nan 8.250 nan 0.000 0.477 23 S N 2.112 117.861 115.700 0.081 0.000 2.481 23 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 23 S C 0.238 174.994 174.600 0.261 0.000 0.996 23 S CA -0.019 58.262 58.200 0.136 0.000 0.942 23 S CB -0.492 62.772 63.200 0.107 0.000 0.768 23 S HN 0.619 nan 8.310 nan 0.000 0.520 24 N N 2.048 120.849 118.700 0.168 0.000 2.479 24 N HA 0.487 5.227 4.740 -0.000 0.000 0.257 24 N C -0.532 175.131 175.510 0.255 0.000 1.232 24 N CA -0.032 53.095 53.050 0.127 0.000 0.920 24 N CB 0.177 38.690 38.487 0.043 0.000 1.105 24 N HN 0.648 nan 8.380 nan 0.000 0.444 25 Y N -3.130 117.175 120.300 0.008 0.000 2.732 25 Y HA 0.510 5.060 4.550 -0.000 0.000 0.342 25 Y C -1.552 174.353 175.900 0.009 0.000 1.203 25 Y CA -1.216 56.890 58.100 0.011 0.000 1.092 25 Y CB 0.595 39.065 38.460 0.015 0.000 1.345 25 Y HN 0.315 nan 8.280 nan 0.000 0.458 26 T N 2.209 116.825 114.554 0.103 0.000 2.829 26 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 26 T C -0.973 173.824 174.700 0.162 0.000 0.999 26 T CA -0.681 61.431 62.100 0.020 0.000 0.983 26 T CB 1.814 70.689 68.868 0.010 0.000 0.968 26 T HN 0.635 nan 8.240 nan 0.000 0.446 27 V N 1.781 121.753 119.914 0.097 0.000 2.713 27 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 27 V C 0.957 177.095 176.094 0.073 0.000 1.052 27 V CA -0.028 62.357 62.300 0.143 0.000 0.967 27 V CB 1.434 33.353 31.823 0.160 0.000 1.019 27 V HN 1.223 nan 8.190 nan 0.000 0.459 28 G N 3.684 112.526 108.800 0.071 0.000 2.352 28 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.283 28 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.283 28 G C 0.178 175.097 174.900 0.032 0.000 0.946 28 G CA 0.890 46.012 45.100 0.037 0.000 1.317 28 G HN 0.994 nan 8.290 nan 0.000 0.478 29 K N -1.747 118.677 120.400 0.040 0.000 2.491 29 K HA 0.470 4.790 4.320 -0.000 0.000 0.211 29 K C 0.406 177.023 176.600 0.028 0.000 1.210 29 K CA 0.086 56.392 56.287 0.031 0.000 1.003 29 K CB 0.693 33.213 32.500 0.034 0.000 1.009 29 K HN 0.371 nan 8.250 nan 0.000 0.577 30 V N 1.773 121.706 119.914 0.032 0.000 2.481 30 V HA 0.601 4.721 4.120 -0.000 0.000 0.286 30 V C 0.758 176.868 176.094 0.026 0.000 1.042 30 V CA -0.770 61.548 62.300 0.029 0.000 0.928 30 V CB 1.231 33.073 31.823 0.032 0.000 0.986 30 V HN 0.361 nan 8.190 nan 0.000 0.462 31 G N 1.635 110.449 108.800 0.023 0.000 2.572 31 G HA2 0.352 4.312 3.960 -0.000 0.000 0.261 31 G HA3 0.352 4.312 3.960 -0.000 0.000 0.261 31 G C 0.980 175.895 174.900 0.026 0.000 1.197 31 G CA 0.015 45.128 45.100 0.022 0.000 0.870 31 G HN 0.642 nan 8.290 nan 0.000 0.548 32 V N -0.003 119.928 119.914 0.027 0.000 2.490 32 V HA -0.082 4.038 4.120 -0.000 0.000 0.250 32 V C 2.367 178.477 176.094 0.028 0.000 1.061 32 V CA 2.230 64.548 62.300 0.030 0.000 1.064 32 V CB -0.274 31.569 31.823 0.033 0.000 0.670 32 V HN 0.679 nan 8.190 nan 0.000 0.461 33 E N 0.288 120.502 120.200 0.024 0.000 2.274 33 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 33 E C 1.895 178.509 176.600 0.023 0.000 0.996 33 E CA 1.209 57.622 56.400 0.022 0.000 0.840 33 E CB -0.426 29.285 29.700 0.018 0.000 0.772 33 E HN 0.798 nan 8.360 nan 0.000 0.491 34 N N -0.140 118.574 118.700 0.024 0.000 2.216 34 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 34 N C 1.522 177.049 175.510 0.028 0.000 1.017 34 N CA 0.440 53.505 53.050 0.024 0.000 0.861 34 N CB 0.059 38.560 38.487 0.023 0.000 0.986 34 N HN -0.007 nan 8.380 nan 0.000 0.428 35 L N 0.441 121.684 121.223 0.032 0.000 2.044 35 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 35 L C 2.171 179.067 176.870 0.043 0.000 1.075 35 L CA 1.028 55.891 54.840 0.039 0.000 0.747 35 L CB -0.864 41.220 42.059 0.042 0.000 0.903 35 L HN 0.005 nan 8.230 nan 0.000 0.435 36 V N 0.398 120.335 119.914 0.039 0.000 2.220 36 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 36 V C 2.051 178.170 176.094 0.041 0.000 1.056 36 V CA 2.495 64.819 62.300 0.040 0.000 1.016 36 V CB -1.038 30.803 31.823 0.031 0.000 0.639 36 V HN 0.563 nan 8.190 nan 0.000 0.446 37 N N 0.548 119.268 118.700 0.032 0.000 2.348 37 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 37 N C 1.654 177.181 175.510 0.029 0.000 1.019 37 N CA 1.015 54.082 53.050 0.028 0.000 0.880 37 N CB -0.309 38.191 38.487 0.022 0.000 0.965 37 N HN 0.539 nan 8.380 nan 0.000 0.437 38 A N 0.494 123.334 122.820 0.033 0.000 2.168 38 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 38 A C 0.698 178.305 177.584 0.039 0.000 1.152 38 A CA 0.621 52.677 52.037 0.031 0.000 0.716 38 A CB 0.312 19.331 19.000 0.032 0.000 0.794 38 A HN 0.088 nan 8.150 nan 0.000 0.465 39 V N 0.684 120.631 119.914 0.054 0.000 2.383 39 V HA 0.189 4.308 4.120 -0.000 0.000 0.261 39 V C -1.932 174.209 176.094 0.079 0.000 0.987 39 V CA -0.929 61.415 62.300 0.074 0.000 0.853 39 V CB 1.080 32.976 31.823 0.122 0.000 1.095 39 V HN 0.206 nan 8.190 nan 0.000 0.461 40 P HA -0.180 nan 4.420 nan 0.000 0.218 40 P C 1.197 178.538 177.300 0.069 0.000 1.148 40 P CA 1.214 64.343 63.100 0.047 0.000 0.822 40 P CB 0.451 32.167 31.700 0.026 0.000 0.784 41 Q N -0.306 119.544 119.800 0.083 0.000 2.297 41 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 41 Q C 2.321 178.467 176.000 0.242 0.000 0.981 41 Q CA 0.946 56.830 55.803 0.134 0.000 0.876 41 Q CB -1.128 27.642 28.738 0.052 0.000 0.921 41 Q HN 0.297 nan 8.270 nan 0.000 0.446 42 L N 1.047 122.405 121.223 0.224 0.000 2.079 42 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 42 L C 2.360 179.276 176.870 0.076 0.000 1.081 42 L CA 1.699 56.628 54.840 0.149 0.000 0.752 42 L CB -0.754 41.366 42.059 0.103 0.000 0.896 42 L HN 0.393 nan 8.230 nan 0.000 0.433 43 K N -0.422 120.019 120.400 0.068 0.000 2.281 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 43 K C 0.720 177.343 176.600 0.038 0.000 1.046 43 K CA 1.683 57.994 56.287 0.040 0.000 0.938 43 K CB -0.187 32.333 32.500 0.033 0.000 0.737 43 K HN 0.349 nan 8.250 nan 0.000 0.458 44 D N 1.076 121.512 120.400 0.060 0.000 2.339 44 D HA 0.057 4.696 4.640 -0.000 0.000 0.217 44 D C 1.786 178.112 176.300 0.043 0.000 1.050 44 D CA 0.600 54.631 54.000 0.052 0.000 0.856 44 D CB 0.282 41.123 40.800 0.067 0.000 0.922 44 D HN 0.586 nan 8.370 nan 0.000 0.518 45 I N -3.631 116.958 120.570 0.032 0.000 4.312 45 I HA 0.491 4.660 4.170 -0.000 0.000 0.324 45 I C 0.650 176.747 176.117 -0.034 0.000 1.298 45 I CA -0.317 60.977 61.300 -0.010 0.000 1.231 45 I CB 0.674 38.636 38.000 -0.063 0.000 1.152 45 I HN -0.189 nan 8.210 nan 0.000 0.421 46 A N 1.030 123.834 122.820 -0.027 0.000 2.588 46 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 46 A C -1.435 176.134 177.584 -0.025 0.000 1.136 46 A CA -0.659 51.355 52.037 -0.038 0.000 0.681 46 A CB 0.966 19.930 19.000 -0.060 0.000 1.282 46 A HN 0.149 nan 8.150 nan 0.000 0.421 47 N N 1.208 119.888 118.700 -0.033 0.000 2.801 47 N HA 0.350 5.090 4.740 -0.000 0.000 0.235 47 N C -0.561 174.928 175.510 -0.037 0.000 1.069 47 N CA 0.002 53.035 53.050 -0.029 0.000 0.946 47 N CB 1.289 39.757 38.487 -0.032 0.000 1.212 47 N HN 0.711 nan 8.380 nan 0.000 0.509 48 V N 0.788 120.687 119.914 -0.025 0.000 2.465 48 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 48 V C 0.096 176.178 176.094 -0.021 0.000 1.045 48 V CA -0.463 61.821 62.300 -0.028 0.000 0.938 48 V CB 1.232 33.046 31.823 -0.015 0.000 0.986 48 V HN 0.353 nan 8.190 nan 0.000 0.467 49 K N 4.767 125.150 120.400 -0.029 0.000 2.292 49 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 49 K C -0.196 176.403 176.600 -0.002 0.000 0.940 49 K CA -0.295 55.982 56.287 -0.016 0.000 0.811 49 K CB 1.718 34.200 32.500 -0.030 0.000 1.120 49 K HN 1.015 nan 8.250 nan 0.000 0.428 50 G N 3.399 112.207 108.800 0.012 0.000 2.416 50 G HA2 0.397 4.357 3.960 -0.000 0.000 0.324 50 G HA3 0.397 4.357 3.960 -0.000 0.000 0.324 50 G C -1.190 173.730 174.900 0.033 0.000 1.194 50 G CA -0.485 44.631 45.100 0.026 0.000 0.922 50 G HN 0.664 nan 8.290 nan 0.000 0.467 51 E N 1.064 121.292 120.200 0.047 0.000 2.248 51 E HA 0.273 4.623 4.350 -0.000 0.000 0.267 51 E C -1.020 175.609 176.600 0.049 0.000 0.877 51 E CA -0.923 55.506 56.400 0.047 0.000 0.759 51 E CB 2.599 32.333 29.700 0.057 0.000 1.182 51 E HN 0.377 nan 8.360 nan 0.000 0.418 52 Q N 2.005 121.828 119.800 0.039 0.000 2.314 52 Q HA 0.151 4.491 4.340 -0.000 0.000 0.257 52 Q C -0.138 175.882 176.000 0.034 0.000 0.975 52 Q CA 0.046 55.869 55.803 0.033 0.000 0.933 52 Q CB 1.236 29.988 28.738 0.025 0.000 1.195 52 Q HN 0.523 nan 8.270 nan 0.000 0.426 53 V N 3.915 123.851 119.914 0.037 0.000 2.426 53 V HA 0.122 4.242 4.120 -0.000 0.000 0.242 53 V C 0.589 176.695 176.094 0.020 0.000 1.036 53 V CA 1.129 63.451 62.300 0.035 0.000 1.044 53 V CB 0.042 31.894 31.823 0.049 0.000 0.688 53 V HN 0.701 nan 8.190 nan 0.000 0.462 54 V N -3.045 116.876 119.914 0.011 0.000 3.230 54 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 54 V C -1.610 174.480 176.094 -0.008 0.000 1.421 54 V CA -0.948 61.350 62.300 -0.004 0.000 1.065 54 V CB 2.206 34.019 31.823 -0.016 0.000 1.097 54 V HN 0.137 nan 8.190 nan 0.000 0.460 55 N N 1.159 119.850 118.700 -0.015 0.000 2.675 55 N HA 0.676 5.415 4.740 -0.000 0.000 0.254 55 N C -1.006 174.491 175.510 -0.021 0.000 1.224 55 N CA -0.231 52.812 53.050 -0.012 0.000 0.777 55 N CB 0.864 39.352 38.487 0.000 0.000 1.256 55 N HN 1.034 nan 8.380 nan 0.000 0.531 56 I N -1.934 118.613 120.570 -0.038 0.000 3.174 56 I HA 0.840 5.010 4.170 -0.000 0.000 0.313 56 I C 0.460 176.553 176.117 -0.039 0.000 1.155 56 I CA -1.387 59.889 61.300 -0.041 0.000 0.977 56 I CB 1.813 39.779 38.000 -0.057 0.000 1.248 56 I HN 0.216 nan 8.210 nan 0.000 0.453 57 G N 0.891 109.677 108.800 -0.025 0.000 2.432 57 G HA2 0.306 4.266 3.960 -0.000 0.000 0.257 57 G HA3 0.306 4.266 3.960 -0.000 0.000 0.257 57 G C 0.864 175.753 174.900 -0.018 0.000 1.238 57 G CA 0.060 45.159 45.100 -0.002 0.000 0.838 57 G HN 0.922 nan 8.290 nan 0.000 0.547 58 S N 1.149 116.850 115.700 0.002 0.000 2.500 58 S HA -0.184 4.286 4.470 -0.000 0.000 0.239 58 S C 1.938 176.576 174.600 0.064 0.000 0.989 58 S CA 1.298 59.512 58.200 0.022 0.000 0.951 58 S CB -0.137 63.154 63.200 0.152 0.000 0.759 58 S HN 0.766 nan 8.310 nan 0.000 0.523 59 Q N 1.080 120.907 119.800 0.045 0.000 2.364 59 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 59 Q C 0.191 176.187 176.000 -0.007 0.000 0.977 59 Q CA 1.393 57.212 55.803 0.028 0.000 0.885 59 Q CB -0.511 28.234 28.738 0.012 0.000 0.941 59 Q HN 0.525 nan 8.270 nan 0.000 0.464 60 D N 0.377 120.762 120.400 -0.026 0.000 2.363 60 D HA 0.122 4.762 4.640 -0.000 0.000 0.214 60 D C 0.233 176.479 176.300 -0.091 0.000 1.093 60 D CA -0.278 53.688 54.000 -0.056 0.000 0.837 60 D CB 0.059 40.826 40.800 -0.055 0.000 0.948 60 D HN 0.206 nan 8.370 nan 0.000 0.507 61 M N 2.291 121.844 119.600 -0.078 0.000 2.246 61 M HA 0.020 4.500 4.480 -0.000 0.000 0.327 61 M C -0.033 176.083 176.300 -0.306 0.000 1.090 61 M CA 0.264 55.490 55.300 -0.124 0.000 1.087 61 M CB 0.157 32.789 32.600 0.053 0.000 1.587 61 M HN 0.065 nan 8.290 nan 0.000 0.444 62 N N 0.783 119.185 118.700 -0.497 0.000 3.277 62 N HA 0.404 5.144 4.740 -0.000 0.000 0.278 62 N C -0.581 174.399 175.510 -0.883 0.000 1.544 62 N CA -0.679 51.990 53.050 -0.636 0.000 0.869 62 N CB 0.225 38.504 38.487 -0.347 0.000 1.584 62 N HN 0.484 nan 8.380 nan 0.000 0.564 63 D N -0.392 119.596 120.400 -0.688 0.000 2.123 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 63 D C 0.840 176.976 176.300 -0.273 0.000 0.992 63 D CA 1.561 55.259 54.000 -0.504 0.000 0.833 63 D CB -0.462 40.161 40.800 -0.295 0.000 0.954 63 D HN 0.600 nan 8.370 nan 0.000 0.455 64 N N -0.316 118.256 118.700 -0.214 0.000 2.084 64 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 64 N C 1.898 177.370 175.510 -0.064 0.000 1.030 64 N CA 0.853 53.841 53.050 -0.103 0.000 0.849 64 N CB 0.010 38.446 38.487 -0.086 0.000 1.012 64 N HN -0.037 nan 8.380 nan 0.000 0.423 65 V N 0.325 120.175 119.914 -0.106 0.000 2.332 65 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 65 V C 1.770 177.935 176.094 0.118 0.000 1.055 65 V CA 1.385 63.682 62.300 -0.006 0.000 1.038 65 V CB -0.629 31.180 31.823 -0.024 0.000 0.651 65 V HN 0.455 nan 8.190 nan 0.000 0.450 66 W N 0.060 121.246 121.300 -0.189 0.000 2.354 66 W HA -0.076 4.584 4.660 -0.000 0.000 0.315 66 W C 2.347 178.831 176.519 -0.059 0.000 1.206 66 W CA 0.773 57.923 57.345 -0.324 0.000 1.290 66 W CB -1.537 27.276 29.460 -1.078 0.000 1.152 66 W HN 0.212 nan 8.180 nan 0.000 0.489 67 L N -0.323 121.008 121.223 0.181 0.000 2.042 67 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 67 L C 2.363 179.325 176.870 0.153 0.000 1.076 67 L CA 1.875 56.843 54.840 0.213 0.000 0.749 67 L CB -1.502 40.632 42.059 0.125 0.000 0.893 67 L HN -0.046 nan 8.230 nan 0.000 0.432 68 T N 0.058 114.675 114.554 0.105 0.000 2.684 68 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 68 T C 1.859 176.609 174.700 0.083 0.000 1.036 68 T CA 1.309 63.456 62.100 0.077 0.000 1.148 68 T CB -0.236 68.665 68.868 0.054 0.000 0.863 68 T HN 0.053 nan 8.240 nan 0.000 0.436 69 L N 0.972 122.263 121.223 0.113 0.000 2.083 69 L HA 0.087 4.426 4.340 -0.000 0.000 0.209 69 L C 2.636 179.525 176.870 0.033 0.000 1.083 69 L CA 1.590 56.477 54.840 0.079 0.000 0.752 69 L CB -1.085 41.054 42.059 0.135 0.000 0.899 69 L HN 0.242 nan 8.230 nan 0.000 0.433 70 A N -1.008 121.875 122.820 0.105 0.000 1.873 70 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 70 A C 2.330 179.905 177.584 -0.015 0.000 1.186 70 A CA 1.713 53.768 52.037 0.030 0.000 0.616 70 A CB -0.392 18.656 19.000 0.079 0.000 0.823 70 A HN 0.390 nan 8.150 nan 0.000 0.442 71 K N -0.329 120.089 120.400 0.030 0.000 2.032 71 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 71 K C 2.244 178.845 176.600 0.001 0.000 1.048 71 K CA 1.834 58.133 56.287 0.019 0.000 0.927 71 K CB -0.156 32.367 32.500 0.039 0.000 0.712 71 K HN 0.470 nan 8.250 nan 0.000 0.441 72 K N 1.024 121.424 120.400 0.001 0.000 2.025 72 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 72 K C 2.005 178.571 176.600 -0.058 0.000 1.049 72 K CA 1.208 57.498 56.287 0.005 0.000 0.933 72 K CB -0.023 32.496 32.500 0.032 0.000 0.714 72 K HN 0.034 nan 8.250 nan 0.000 0.438 73 I N 1.208 121.645 120.570 -0.222 0.000 2.315 73 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 73 I C 1.667 177.642 176.117 -0.237 0.000 1.117 73 I CA 1.445 62.417 61.300 -0.547 0.000 1.404 73 I CB -0.355 37.199 38.000 -0.743 0.000 1.071 73 I HN 0.281 nan 8.210 nan 0.000 0.419 74 N N -0.130 118.495 118.700 -0.126 0.000 2.120 74 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 74 N C 1.664 177.182 175.510 0.013 0.000 1.024 74 N CA 1.757 54.778 53.050 -0.049 0.000 0.852 74 N CB -0.120 38.341 38.487 -0.043 0.000 1.003 74 N HN 0.273 nan 8.380 nan 0.000 0.424 75 T N 0.464 115.034 114.554 0.026 0.000 2.821 75 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 75 T C 0.651 175.410 174.700 0.098 0.000 1.046 75 T CA 1.108 63.239 62.100 0.052 0.000 1.139 75 T CB -0.120 68.776 68.868 0.047 0.000 0.871 75 T HN 0.193 nan 8.240 nan 0.000 0.454 76 D N 0.072 120.576 120.400 0.174 0.000 2.342 76 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 76 D C 1.717 178.222 176.300 0.340 0.000 1.101 76 D CA -0.129 54.018 54.000 0.244 0.000 0.837 76 D CB -0.578 40.422 40.800 0.334 0.000 0.938 76 D HN 0.301 nan 8.370 nan 0.000 0.508 77 c N 1.962 120.748 118.600 0.310 0.000 2.393 77 c HA -0.190 4.379 4.570 -0.000 0.000 0.276 77 c C 2.120 176.307 174.090 0.162 0.000 1.215 77 c CA 1.700 58.227 56.329 0.330 0.000 1.743 77 c CB -0.546 42.072 42.510 0.180 0.000 2.044 77 c HN 0.421 nan 8.230 nan 0.000 0.464 78 D N -0.240 120.217 120.400 0.094 0.000 2.363 78 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 78 D C 1.596 177.903 176.300 0.013 0.000 1.020 78 D CA 0.743 54.767 54.000 0.040 0.000 0.892 78 D CB -0.669 40.151 40.800 0.032 0.000 0.900 78 D HN 0.576 nan 8.370 nan 0.000 0.531 79 K N -0.854 119.553 120.400 0.011 0.000 2.367 79 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 79 K C 0.627 177.174 176.600 -0.088 0.000 1.027 79 K CA 0.172 56.445 56.287 -0.024 0.000 1.075 79 K CB 0.815 33.312 32.500 -0.005 0.000 0.845 79 K HN 0.017 nan 8.250 nan 0.000 0.529 80 T N -0.721 113.742 114.554 -0.152 0.000 2.804 80 T HA 0.163 4.513 4.350 -0.000 0.000 0.290 80 T C -0.818 173.746 174.700 -0.227 0.000 1.099 80 T CA -0.721 61.221 62.100 -0.263 0.000 1.011 80 T CB 1.535 70.066 68.868 -0.562 0.000 1.291 80 T HN -0.160 nan 8.240 nan 0.000 0.523 81 D N 0.060 120.327 120.400 -0.221 0.000 2.379 81 D HA 0.361 5.001 4.640 -0.000 0.000 0.208 81 D C 0.646 176.866 176.300 -0.132 0.000 1.065 81 D CA 0.506 54.424 54.000 -0.137 0.000 0.848 81 D CB 0.805 41.550 40.800 -0.092 0.000 0.949 81 D HN 0.778 nan 8.370 nan 0.000 0.509 82 G N -0.174 108.483 108.800 -0.237 0.000 2.377 82 G HA2 0.393 4.352 3.960 -0.000 0.000 0.297 82 G HA3 0.393 4.352 3.960 -0.000 0.000 0.297 82 G C -1.794 172.968 174.900 -0.230 0.000 1.547 82 G CA -0.922 44.118 45.100 -0.099 0.000 0.833 82 G HN -0.075 nan 8.290 nan 0.000 0.583 83 F N -0.388 119.550 119.950 -0.021 0.000 2.546 83 F HA 0.736 5.263 4.527 -0.000 0.000 0.320 83 F C 0.173 175.960 175.800 -0.022 0.000 1.076 83 F CA -1.042 56.949 58.000 -0.015 0.000 0.928 83 F CB 2.789 41.784 39.000 -0.009 0.000 1.189 83 F HN 0.296 nan 8.300 nan 0.000 0.465 84 V N 4.075 124.091 119.914 0.170 0.000 2.443 84 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 84 V C -0.726 175.429 176.094 0.102 0.000 1.021 84 V CA -0.565 61.786 62.300 0.086 0.000 0.848 84 V CB 1.422 33.266 31.823 0.034 0.000 0.998 84 V HN 0.442 nan 8.190 nan 0.000 0.424 85 I N 4.521 125.140 120.570 0.082 0.000 2.321 85 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 85 I C 0.804 176.975 176.117 0.090 0.000 0.998 85 I CA 0.024 61.380 61.300 0.093 0.000 1.227 85 I CB 1.893 39.949 38.000 0.094 0.000 1.368 85 I HN 0.724 nan 8.210 nan 0.000 0.466 86 T N 3.595 118.209 114.554 0.100 0.000 2.771 86 T HA 0.532 4.882 4.350 -0.000 0.000 0.291 86 T C -0.446 174.351 174.700 0.160 0.000 0.954 86 T CA -0.402 61.757 62.100 0.099 0.000 1.045 86 T CB 0.784 69.694 68.868 0.069 0.000 0.917 86 T HN 0.620 nan 8.240 nan 0.000 0.484 87 H N 1.122 120.211 119.070 0.031 0.000 3.037 87 H HA 0.496 5.052 4.556 -0.000 0.000 0.355 87 H C 0.109 175.478 175.328 0.069 0.000 1.263 87 H CA -0.291 55.788 56.048 0.052 0.000 1.129 87 H CB 1.730 31.516 29.762 0.040 0.000 1.861 87 H HN 1.021 nan 8.280 nan 0.000 0.546 88 G N 0.190 109.090 108.800 0.168 0.000 2.527 88 G HA2 0.209 4.169 3.960 -0.000 0.000 0.248 88 G HA3 0.209 4.169 3.960 -0.000 0.000 0.248 88 G C 1.080 176.229 174.900 0.415 0.000 1.231 88 G CA 0.296 45.534 45.100 0.231 0.000 0.838 88 G HN 0.674 nan 8.290 nan 0.000 0.570 89 T N -1.486 113.272 114.554 0.340 0.000 3.014 89 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 89 T C 1.519 176.468 174.700 0.414 0.000 1.078 89 T CA 1.333 63.712 62.100 0.465 0.000 1.135 89 T CB -0.121 69.056 68.868 0.516 0.000 0.895 89 T HN 0.331 nan 8.240 nan 0.000 0.480 90 D N 2.699 123.264 120.400 0.275 0.000 2.154 90 D HA -0.116 4.524 4.640 -0.000 0.000 0.190 90 D C 2.070 178.505 176.300 0.225 0.000 1.003 90 D CA 2.387 56.506 54.000 0.198 0.000 0.849 90 D CB -0.614 40.271 40.800 0.142 0.000 0.942 90 D HN 0.727 nan 8.370 nan 0.000 0.446 91 T N -3.017 111.709 114.554 0.288 0.000 3.132 91 T HA 0.256 4.606 4.350 -0.000 0.000 0.274 91 T C 1.506 176.377 174.700 0.285 0.000 1.011 91 T CA -0.250 62.030 62.100 0.300 0.000 0.899 91 T CB -0.041 69.014 68.868 0.311 0.000 1.089 91 T HN -0.031 nan 8.240 nan 0.000 0.543 92 M N 2.212 121.928 119.600 0.193 0.000 2.143 92 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 92 M C 2.390 178.628 176.300 -0.104 0.000 1.071 92 M CA 2.316 57.496 55.300 -0.201 0.000 1.088 92 M CB -0.161 32.338 32.600 -0.168 0.000 1.360 92 M HN 0.590 nan 8.290 nan 0.000 0.404 93 E N -0.835 119.434 120.200 0.115 0.000 2.347 93 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 93 E C 1.314 177.971 176.600 0.096 0.000 1.008 93 E CA 1.058 57.523 56.400 0.108 0.000 0.852 93 E CB -0.266 29.554 29.700 0.199 0.000 0.783 93 E HN 0.661 nan 8.360 nan 0.000 0.505 94 E N 0.729 121.008 120.200 0.132 0.000 2.060 94 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 94 E C 1.985 178.504 176.600 -0.135 0.000 0.974 94 E CA 1.453 57.948 56.400 0.158 0.000 0.808 94 E CB 0.090 30.043 29.700 0.420 0.000 0.768 94 E HN 0.225 nan 8.360 nan 0.000 0.453 95 T N 1.285 115.766 114.554 -0.122 0.000 2.708 95 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 95 T C 2.051 176.583 174.700 -0.279 0.000 1.037 95 T CA 1.311 63.194 62.100 -0.361 0.000 1.146 95 T CB -0.283 68.543 68.868 -0.069 0.000 0.865 95 T HN 0.211 nan 8.240 nan 0.000 0.435 96 A N 0.382 123.090 122.820 -0.186 0.000 1.978 96 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 96 A C 2.116 179.663 177.584 -0.061 0.000 1.170 96 A CA 1.439 53.398 52.037 -0.131 0.000 0.636 96 A CB -0.859 18.068 19.000 -0.121 0.000 0.810 96 A HN 0.544 nan 8.150 nan 0.000 0.448 97 Y N -1.023 119.167 120.300 -0.185 0.000 2.153 97 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 97 Y C 1.982 177.748 175.900 -0.224 0.000 1.127 97 Y CA 1.022 59.024 58.100 -0.163 0.000 1.131 97 Y CB -1.001 37.394 38.460 -0.109 0.000 0.995 97 Y HN 0.346 nan 8.280 nan 0.000 0.505 98 F N -0.016 119.572 119.950 -0.603 0.000 2.087 98 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 98 F C 1.959 177.458 175.800 -0.501 0.000 1.100 98 F CA 1.703 59.264 58.000 -0.732 0.000 1.226 98 F CB -0.693 37.558 39.000 -1.248 0.000 0.983 98 F HN 0.086 nan 8.300 nan 0.000 0.479 99 L N 0.502 121.537 121.223 -0.314 0.000 2.141 99 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 99 L C 2.032 178.727 176.870 -0.292 0.000 1.094 99 L CA 1.863 56.535 54.840 -0.281 0.000 0.763 99 L CB -1.470 40.504 42.059 -0.143 0.000 0.908 99 L HN 0.182 nan 8.230 nan 0.000 0.437 100 D N -1.033 119.221 120.400 -0.244 0.000 2.263 100 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 100 D C 2.147 178.355 176.300 -0.152 0.000 0.971 100 D CA 1.060 54.973 54.000 -0.144 0.000 0.867 100 D CB 0.174 40.957 40.800 -0.028 0.000 0.929 100 D HN 0.312 nan 8.370 nan 0.000 0.492 101 L N -0.972 120.047 121.223 -0.340 0.000 2.357 101 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 101 L C 2.187 178.902 176.870 -0.258 0.000 1.075 101 L CA 1.173 55.835 54.840 -0.297 0.000 0.830 101 L CB -0.071 41.645 42.059 -0.571 0.000 0.996 101 L HN 0.092 nan 8.230 nan 0.000 0.467 102 T N -4.097 110.196 114.554 -0.435 0.000 3.014 102 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 102 T C 0.689 175.243 174.700 -0.243 0.000 1.060 102 T CA -0.109 61.764 62.100 -0.378 0.000 1.040 102 T CB 0.006 68.460 68.868 -0.689 0.000 0.971 102 T HN -0.101 nan 8.240 nan 0.000 0.497 103 V N 3.009 122.795 119.914 -0.213 0.000 2.555 103 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 103 V C 0.716 176.750 176.094 -0.101 0.000 1.044 103 V CA -0.209 61.998 62.300 -0.156 0.000 1.026 103 V CB 1.091 32.814 31.823 -0.166 0.000 0.981 103 V HN 0.332 nan 8.190 nan 0.000 0.480 104 K N 2.608 122.960 120.400 -0.080 0.000 2.414 104 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 104 K C 0.044 176.629 176.600 -0.024 0.000 1.026 104 K CA 0.015 56.273 56.287 -0.048 0.000 1.108 104 K CB 0.520 32.991 32.500 -0.048 0.000 0.855 104 K HN 0.613 nan 8.250 nan 0.000 0.517 105 c N 2.105 120.690 118.600 -0.025 0.000 2.347 105 c HA 0.311 4.881 4.570 -0.000 0.000 0.353 105 c C 0.832 174.938 174.090 0.027 0.000 1.273 105 c CA -0.432 55.908 56.329 0.018 0.000 1.861 105 c CB -0.171 42.351 42.510 0.019 0.000 2.420 105 c HN 0.362 nan 8.230 nan 0.000 0.542 106 D N 3.101 123.524 120.400 0.039 0.000 2.368 106 D HA 0.096 4.735 4.640 -0.000 0.000 0.218 106 D C 0.350 176.671 176.300 0.036 0.000 1.112 106 D CA 0.255 54.277 54.000 0.036 0.000 0.834 106 D CB 0.373 41.195 40.800 0.037 0.000 0.953 106 D HN 0.606 nan 8.370 nan 0.000 0.505 107 K N 1.605 122.045 120.400 0.066 0.000 2.237 107 K HA 0.207 4.527 4.320 -0.000 0.000 0.270 107 K C -2.469 174.183 176.600 0.087 0.000 1.015 107 K CA -1.516 54.818 56.287 0.078 0.000 0.949 107 K CB 0.578 33.153 32.500 0.126 0.000 0.976 107 K HN -0.169 nan 8.250 nan 0.000 0.472 108 P HA -0.067 nan 4.420 nan 0.000 0.262 108 P C -1.122 176.244 177.300 0.109 0.000 1.182 108 P CA 0.103 63.231 63.100 0.048 0.000 0.761 108 P CB 0.453 32.172 31.700 0.031 0.000 0.795 109 V N 5.109 125.060 119.914 0.062 0.000 2.380 109 V HA 0.266 4.386 4.120 -0.000 0.000 0.286 109 V C 0.000 176.098 176.094 0.006 0.000 1.015 109 V CA -0.531 61.805 62.300 0.060 0.000 0.834 109 V CB 1.964 33.770 31.823 -0.029 0.000 1.009 109 V HN 0.202 nan 8.190 nan 0.000 0.428 110 V N 5.899 125.827 119.914 0.023 0.000 2.555 110 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 110 V C -0.016 176.061 176.094 -0.028 0.000 1.038 110 V CA -0.509 61.781 62.300 -0.018 0.000 0.887 110 V CB 2.041 33.855 31.823 -0.015 0.000 0.991 110 V HN 0.781 nan 8.190 nan 0.000 0.434 111 M N 4.561 124.116 119.600 -0.074 0.000 2.404 111 M HA 0.751 5.230 4.480 -0.000 0.000 0.338 111 M C -0.954 175.279 176.300 -0.111 0.000 1.150 111 M CA -0.750 54.495 55.300 -0.091 0.000 1.016 111 M CB 2.123 34.626 32.600 -0.161 0.000 1.672 111 M HN 0.478 nan 8.290 nan 0.000 0.448 112 V N 1.329 121.204 119.914 -0.065 0.000 3.120 112 V HA 0.992 5.112 4.120 -0.000 0.000 0.303 112 V C -0.886 175.199 176.094 -0.015 0.000 1.238 112 V CA -0.092 62.166 62.300 -0.070 0.000 1.008 112 V CB 2.456 34.252 31.823 -0.045 0.000 1.064 112 V HN 1.007 nan 8.190 nan 0.000 0.434 113 G N 2.417 111.210 108.800 -0.011 0.000 2.782 113 G HA2 0.974 4.934 3.960 -0.000 0.000 0.304 113 G HA3 0.974 4.934 3.960 -0.000 0.000 0.304 113 G C -1.199 173.742 174.900 0.069 0.000 1.315 113 G CA -0.191 44.945 45.100 0.060 0.000 0.791 113 G HN 1.675 nan 8.290 nan 0.000 0.519 114 A N -0.850 122.024 122.820 0.091 0.000 2.486 114 A HA 0.640 4.960 4.320 -0.000 0.000 0.300 114 A C 0.347 177.974 177.584 0.072 0.000 1.048 114 A CA -0.511 51.567 52.037 0.068 0.000 0.696 114 A CB 1.728 20.745 19.000 0.028 0.000 1.278 114 A HN 0.478 nan 8.150 nan 0.000 0.405 115 M N 0.327 119.963 119.600 0.061 0.000 2.486 115 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 115 M C 0.630 176.892 176.300 -0.064 0.000 1.125 115 M CA 1.122 56.446 55.300 0.039 0.000 1.144 115 M CB -0.490 32.148 32.600 0.063 0.000 1.353 115 M HN 0.708 nan 8.290 nan 0.000 0.466 116 R N 1.057 121.505 120.500 -0.088 0.000 2.589 116 R HA 0.383 4.723 4.340 -0.000 0.000 0.293 116 R C -2.359 173.807 176.300 -0.223 0.000 0.963 116 R CA -1.730 54.269 56.100 -0.169 0.000 0.905 116 R CB 0.958 31.209 30.300 -0.082 0.000 1.144 116 R HN -0.035 nan 8.270 nan 0.000 0.459 117 P HA -0.047 nan 4.420 nan 0.000 0.271 117 P C 0.299 177.531 177.300 -0.113 0.000 1.218 117 P CA -0.027 62.904 63.100 -0.282 0.000 0.780 117 P CB 1.095 32.581 31.700 -0.358 0.000 0.901 118 S N 1.481 117.147 115.700 -0.056 0.000 2.423 118 S HA -0.217 4.253 4.470 -0.000 0.000 0.238 118 S C 1.655 176.248 174.600 -0.011 0.000 1.028 118 S CA 2.118 60.308 58.200 -0.016 0.000 1.000 118 S CB -1.987 61.215 63.200 0.004 0.000 0.797 118 S HN 0.690 nan 8.310 nan 0.000 0.487 119 T N -1.035 113.511 114.554 -0.013 0.000 3.043 119 T HA 0.150 4.500 4.350 -0.000 0.000 0.263 119 T C 1.001 175.696 174.700 -0.009 0.000 1.094 119 T CA 0.543 62.642 62.100 -0.003 0.000 1.127 119 T CB -0.438 68.438 68.868 0.013 0.000 0.905 119 T HN 0.359 nan 8.240 nan 0.000 0.490 120 S N 0.012 115.696 115.700 -0.027 0.000 2.589 120 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 120 S C 1.280 175.871 174.600 -0.016 0.000 1.342 120 S CA -0.517 57.667 58.200 -0.026 0.000 1.005 120 S CB 0.497 63.665 63.200 -0.053 0.000 0.909 120 S HN 0.446 nan 8.310 nan 0.000 0.555 121 M N 2.240 121.833 119.600 -0.011 0.000 2.159 121 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 121 M C 0.219 176.514 176.300 -0.009 0.000 1.063 121 M CA 1.283 56.578 55.300 -0.008 0.000 1.110 121 M CB -0.036 32.561 32.600 -0.005 0.000 1.374 121 M HN 0.554 nan 8.290 nan 0.000 0.411 122 S N 0.690 116.385 115.700 -0.008 0.000 2.300 122 S HA 0.460 4.930 4.470 -0.000 0.000 0.172 122 S C -0.420 174.183 174.600 0.005 0.000 1.484 122 S CA -0.686 57.512 58.200 -0.003 0.000 1.265 122 S CB 0.627 63.826 63.200 -0.002 0.000 1.313 122 S HN 0.436 nan 8.310 nan 0.000 0.387 123 A N 2.310 125.129 122.820 -0.000 0.000 2.580 123 A HA 0.094 4.414 4.320 -0.000 0.000 0.244 123 A C 1.374 178.977 177.584 0.033 0.000 1.045 123 A CA 0.239 52.277 52.037 0.002 0.000 0.761 123 A CB 0.147 19.146 19.000 -0.002 0.000 0.962 123 A HN 0.670 nan 8.150 nan 0.000 0.512 124 D N 3.196 123.621 120.400 0.042 0.000 2.289 124 D HA -0.040 4.599 4.640 -0.000 0.000 0.207 124 D C 1.595 177.954 176.300 0.098 0.000 0.966 124 D CA 1.034 55.084 54.000 0.085 0.000 0.868 124 D CB -0.867 39.980 40.800 0.079 0.000 0.943 124 D HN 0.566 nan 8.370 nan 0.000 0.514 125 G N 2.243 111.084 108.800 0.068 0.000 2.599 125 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 125 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 125 G C -0.522 174.435 174.900 0.095 0.000 1.193 125 G CA 1.191 46.331 45.100 0.068 0.000 0.778 125 G HN 0.344 nan 8.290 nan 0.000 0.589 126 P HA -0.132 nan 4.420 nan 0.000 0.215 126 P C 1.631 179.077 177.300 0.244 0.000 1.157 126 P CA 0.933 64.117 63.100 0.140 0.000 0.874 126 P CB -0.138 31.622 31.700 0.101 0.000 0.790 127 F N 0.052 120.028 119.950 0.044 0.000 2.186 127 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 127 F C 1.829 177.701 175.800 0.119 0.000 1.090 127 F CA 1.207 59.250 58.000 0.071 0.000 1.307 127 F CB -0.910 38.103 39.000 0.022 0.000 1.019 127 F HN -0.161 nan 8.300 nan 0.000 0.489 128 N N 0.524 119.238 118.700 0.023 0.000 2.058 128 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 128 N C 1.981 177.465 175.510 -0.044 0.000 1.037 128 N CA 1.503 54.519 53.050 -0.057 0.000 0.848 128 N CB -1.002 37.487 38.487 0.005 0.000 1.021 128 N HN 0.310 nan 8.380 nan 0.000 0.422 129 L N 0.285 121.528 121.223 0.035 0.000 2.042 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 129 L C 2.175 179.072 176.870 0.045 0.000 1.076 129 L CA 1.595 56.459 54.840 0.041 0.000 0.749 129 L CB -1.059 41.044 42.059 0.074 0.000 0.893 129 L HN 0.221 nan 8.230 nan 0.000 0.432 130 Y N 0.293 120.576 120.300 -0.028 0.000 2.181 130 Y HA -0.248 4.302 4.550 -0.000 0.000 0.288 130 Y C 2.375 178.212 175.900 -0.105 0.000 1.146 130 Y CA 2.252 60.338 58.100 -0.023 0.000 1.164 130 Y CB -0.464 38.045 38.460 0.082 0.000 0.982 130 Y HN 0.397 nan 8.280 nan 0.000 0.515 131 N N -0.278 118.323 118.700 -0.164 0.000 2.166 131 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 131 N C 1.948 177.321 175.510 -0.228 0.000 1.019 131 N CA 0.825 53.707 53.050 -0.280 0.000 0.856 131 N CB -0.288 37.970 38.487 -0.382 0.000 0.993 131 N HN 0.478 nan 8.380 nan 0.000 0.426 132 A N 0.632 123.351 122.820 -0.167 0.000 1.933 132 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 132 A C 2.331 179.841 177.584 -0.124 0.000 1.175 132 A CA 1.451 53.416 52.037 -0.119 0.000 0.628 132 A CB -0.759 18.194 19.000 -0.077 0.000 0.814 132 A HN 0.272 nan 8.150 nan 0.000 0.444 133 V N -1.310 118.503 119.914 -0.167 0.000 2.591 133 V HA -0.086 4.033 4.120 -0.000 0.000 0.249 133 V C 2.089 178.057 176.094 -0.210 0.000 1.053 133 V CA 2.022 64.224 62.300 -0.164 0.000 1.068 133 V CB -0.533 31.206 31.823 -0.140 0.000 0.689 133 V HN 0.208 nan 8.190 nan 0.000 0.462 134 V N 1.444 121.174 119.914 -0.306 0.000 2.287 134 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 134 V C 2.795 178.808 176.094 -0.135 0.000 1.053 134 V CA 2.986 65.132 62.300 -0.255 0.000 1.027 134 V CB -1.287 30.359 31.823 -0.294 0.000 0.646 134 V HN 0.691 nan 8.190 nan 0.000 0.447 135 T N 0.340 114.822 114.554 -0.120 0.000 2.746 135 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 135 T C 1.964 176.656 174.700 -0.013 0.000 1.039 135 T CA 1.535 63.605 62.100 -0.050 0.000 1.142 135 T CB -0.434 68.399 68.868 -0.059 0.000 0.866 135 T HN 0.568 nan 8.240 nan 0.000 0.444 136 A N 0.847 123.644 122.820 -0.038 0.000 2.121 136 A HA 0.353 4.673 4.320 -0.000 0.000 0.218 136 A C 2.297 179.865 177.584 -0.027 0.000 1.154 136 A CA 1.411 53.438 52.037 -0.018 0.000 0.679 136 A CB -0.530 18.460 19.000 -0.017 0.000 0.795 136 A HN 0.499 nan 8.150 nan 0.000 0.458 137 A N -1.164 121.630 122.820 -0.044 0.000 2.303 137 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 137 A C 0.562 178.133 177.584 -0.022 0.000 1.205 137 A CA 0.154 52.165 52.037 -0.044 0.000 0.875 137 A CB 0.002 18.961 19.000 -0.067 0.000 0.910 137 A HN 0.327 nan 8.150 nan 0.000 0.501 138 D N 0.406 120.805 120.400 -0.001 0.000 2.312 138 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 138 D C 0.774 177.096 176.300 0.037 0.000 1.150 138 D CA 0.096 54.115 54.000 0.031 0.000 0.870 138 D CB 1.061 41.904 40.800 0.072 0.000 1.153 138 D HN 0.153 nan 8.370 nan 0.000 0.457 139 K N 2.252 122.667 120.400 0.025 0.000 2.211 139 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 139 K C 1.634 178.235 176.600 0.001 0.000 1.050 139 K CA 0.972 57.265 56.287 0.010 0.000 0.945 139 K CB 0.132 32.634 32.500 0.005 0.000 0.732 139 K HN 0.428 nan 8.250 nan 0.000 0.451 140 A N 0.513 123.349 122.820 0.027 0.000 2.168 140 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 140 A C 1.811 179.301 177.584 -0.157 0.000 1.152 140 A CA 1.169 53.194 52.037 -0.020 0.000 0.716 140 A CB -0.160 18.897 19.000 0.095 0.000 0.794 140 A HN 0.114 nan 8.150 nan 0.000 0.465 141 S N -0.285 115.395 115.700 -0.033 0.000 2.496 141 S HA 0.359 4.829 4.470 -0.000 0.000 0.224 141 S C 1.124 175.659 174.600 -0.109 0.000 0.996 141 S CA 0.325 58.487 58.200 -0.064 0.000 0.927 141 S CB -0.203 63.060 63.200 0.105 0.000 0.774 141 S HN 0.733 nan 8.310 nan 0.000 0.524 142 A N 1.545 124.319 122.820 -0.076 0.000 2.386 142 A HA 0.501 4.821 4.320 -0.000 0.000 0.248 142 A C 0.683 178.220 177.584 -0.078 0.000 1.082 142 A CA -0.301 51.705 52.037 -0.052 0.000 0.789 142 A CB -0.261 18.724 19.000 -0.024 0.000 1.025 142 A HN 0.487 nan 8.150 nan 0.000 0.490 143 N N -1.018 117.658 118.700 -0.039 0.000 2.800 143 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 143 N C 0.468 175.963 175.510 -0.025 0.000 1.078 143 N CA 1.271 54.324 53.050 0.005 0.000 0.804 143 N CB -0.768 37.718 38.487 -0.001 0.000 1.135 143 N HN 0.724 nan 8.380 nan 0.000 0.565 144 R N 0.342 120.743 120.500 -0.164 0.000 2.437 144 R HA 0.329 4.669 4.340 -0.000 0.000 0.257 144 R C 1.247 177.212 176.300 -0.558 0.000 0.927 144 R CA 0.412 56.349 56.100 -0.273 0.000 1.078 144 R CB 0.757 30.895 30.300 -0.269 0.000 1.161 144 R HN 0.308 nan 8.270 nan 0.000 0.529 145 G N 0.875 109.283 108.800 -0.653 0.000 2.681 145 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 145 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 145 G C -0.384 174.345 174.900 -0.285 0.000 1.353 145 G CA -0.656 44.049 45.100 -0.658 0.000 0.872 145 G HN 0.003 nan 8.290 nan 0.000 0.557 146 V N 1.072 120.866 119.914 -0.200 0.000 2.521 146 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 146 V C 0.674 176.699 176.094 -0.116 0.000 1.034 146 V CA -0.188 62.035 62.300 -0.129 0.000 1.045 146 V CB 0.898 32.650 31.823 -0.118 0.000 0.974 146 V HN 0.661 nan 8.190 nan 0.000 0.480 147 L N 5.661 126.828 121.223 -0.093 0.000 2.334 147 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 147 L C -0.062 176.748 176.870 -0.101 0.000 1.018 147 L CA -0.390 54.403 54.840 -0.078 0.000 0.811 147 L CB 1.976 44.011 42.059 -0.041 0.000 1.271 147 L HN 0.381 nan 8.230 nan 0.000 0.443 148 V N 2.042 121.884 119.914 -0.121 0.000 2.531 148 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 148 V C -0.677 175.321 176.094 -0.160 0.000 1.034 148 V CA -0.717 61.470 62.300 -0.187 0.000 0.865 148 V CB 2.260 33.916 31.823 -0.279 0.000 0.995 148 V HN 0.398 nan 8.190 nan 0.000 0.424 149 V N 6.505 126.326 119.914 -0.156 0.000 2.378 149 V HA 0.658 4.777 4.120 -0.000 0.000 0.288 149 V C -0.245 175.777 176.094 -0.121 0.000 1.016 149 V CA -0.279 61.945 62.300 -0.127 0.000 0.840 149 V CB 1.526 33.279 31.823 -0.117 0.000 0.994 149 V HN 0.753 nan 8.190 nan 0.000 0.431 150 M N 3.256 122.807 119.600 -0.083 0.000 2.421 150 M HA 0.415 4.894 4.480 -0.000 0.000 0.287 150 M C 0.276 176.593 176.300 0.027 0.000 1.183 150 M CA -0.455 54.834 55.300 -0.018 0.000 0.916 150 M CB 1.613 34.230 32.600 0.027 0.000 1.701 150 M HN 0.820 nan 8.290 nan 0.000 0.470 151 N N 2.467 121.198 118.700 0.052 0.000 2.699 151 N HA -0.197 4.542 4.740 -0.000 0.000 0.256 151 N C -0.859 174.695 175.510 0.073 0.000 0.993 151 N CA 0.987 54.087 53.050 0.083 0.000 0.759 151 N CB -0.461 38.095 38.487 0.115 0.000 0.906 151 N HN 0.795 nan 8.380 nan 0.000 0.541 152 D N -1.284 119.118 120.400 0.004 0.000 2.983 152 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 152 D C 0.202 176.528 176.300 0.042 0.000 1.174 152 D CA 1.837 55.843 54.000 0.010 0.000 0.831 152 D CB -1.484 39.389 40.800 0.121 0.000 1.104 152 D HN 0.695 nan 8.370 nan 0.000 0.421 153 T N -2.219 112.326 114.554 -0.014 0.000 2.876 153 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 153 T C -0.558 174.048 174.700 -0.156 0.000 1.014 153 T CA -0.687 61.350 62.100 -0.105 0.000 0.986 153 T CB 2.127 70.963 68.868 -0.053 0.000 1.021 153 T HN -0.114 nan 8.240 nan 0.000 0.458 154 V N 5.585 125.361 119.914 -0.230 0.000 2.370 154 V HA 0.535 4.655 4.120 -0.000 0.000 0.279 154 V C -0.126 175.902 176.094 -0.110 0.000 1.029 154 V CA -0.703 61.510 62.300 -0.145 0.000 0.870 154 V CB 0.802 32.547 31.823 -0.132 0.000 0.984 154 V HN 0.799 nan 8.190 nan 0.000 0.451 155 L N 4.633 125.811 121.223 -0.075 0.000 2.334 155 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 155 L C 0.159 177.005 176.870 -0.040 0.000 1.013 155 L CA -0.710 54.101 54.840 -0.049 0.000 0.816 155 L CB 1.852 43.890 42.059 -0.036 0.000 1.278 155 L HN 0.736 nan 8.230 nan 0.000 0.431 156 D N 1.231 121.615 120.400 -0.026 0.000 2.313 156 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 156 D C 0.921 177.199 176.300 -0.037 0.000 1.094 156 D CA -0.325 53.650 54.000 -0.041 0.000 0.925 156 D CB 2.127 42.906 40.800 -0.036 0.000 1.188 156 D HN 0.638 nan 8.370 nan 0.000 0.430 157 G N 1.385 110.161 108.800 -0.040 0.000 2.448 157 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 157 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 157 G C 1.549 176.457 174.900 0.013 0.000 1.127 157 G CA 0.356 45.448 45.100 -0.012 0.000 0.766 157 G HN 0.597 nan 8.290 nan 0.000 0.552 158 R N 0.011 120.509 120.500 -0.002 0.000 2.064 158 R HA -0.078 4.262 4.340 -0.000 0.000 0.228 158 R C 2.043 178.229 176.300 -0.191 0.000 1.144 158 R CA 1.851 57.840 56.100 -0.185 0.000 0.932 158 R CB -0.340 29.911 30.300 -0.081 0.000 0.833 158 R HN 0.250 nan 8.270 nan 0.000 0.429 159 D N -0.171 120.195 120.400 -0.056 0.000 2.289 159 D HA -0.032 4.608 4.640 -0.000 0.000 0.207 159 D C 0.099 176.414 176.300 0.025 0.000 0.966 159 D CA 0.107 54.110 54.000 0.004 0.000 0.868 159 D CB 0.231 41.084 40.800 0.088 0.000 0.943 159 D HN -0.044 nan 8.370 nan 0.000 0.514 160 V N 0.024 119.958 119.914 0.035 0.000 2.763 160 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 160 V C 0.170 176.356 176.094 0.154 0.000 1.059 160 V CA 0.821 63.181 62.300 0.100 0.000 1.138 160 V CB 1.118 32.986 31.823 0.075 0.000 0.940 160 V HN 0.178 nan 8.190 nan 0.000 0.489 161 T N 5.520 120.207 114.554 0.221 0.000 2.853 161 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 161 T C -1.017 173.701 174.700 0.030 0.000 1.307 161 T CA -0.783 61.417 62.100 0.166 0.000 1.019 161 T CB 1.404 70.310 68.868 0.064 0.000 1.264 161 T HN 0.865 nan 8.240 nan 0.000 0.497 162 K N 2.255 122.545 120.400 -0.183 0.000 2.284 162 K HA 0.407 4.726 4.320 -0.000 0.000 0.287 162 K C 0.673 177.122 176.600 -0.253 0.000 1.081 162 K CA -0.173 55.770 56.287 -0.574 0.000 0.910 162 K CB 0.520 32.630 32.500 -0.650 0.000 1.088 162 K HN 0.589 nan 8.250 nan 0.000 0.478 163 T N 2.660 117.076 114.554 -0.231 0.000 3.009 163 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 163 T C 0.224 174.865 174.700 -0.098 0.000 1.063 163 T CA 0.429 62.459 62.100 -0.116 0.000 1.139 163 T CB 0.015 68.838 68.868 -0.076 0.000 0.890 163 T HN 0.581 nan 8.240 nan 0.000 0.471 164 N N 0.377 119.001 118.700 -0.126 0.000 2.229 164 N HA 0.121 4.861 4.740 -0.000 0.000 0.298 164 N C 0.900 176.357 175.510 -0.088 0.000 1.114 164 N CA 0.066 53.067 53.050 -0.081 0.000 0.776 164 N CB 2.277 40.731 38.487 -0.054 0.000 1.501 164 N HN 0.094 nan 8.380 nan 0.000 0.474 165 T N -1.734 112.791 114.554 -0.049 0.000 2.904 165 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 165 T C 1.390 176.084 174.700 -0.010 0.000 1.059 165 T CA 1.945 64.027 62.100 -0.031 0.000 1.137 165 T CB -0.292 68.568 68.868 -0.015 0.000 0.879 165 T HN 0.665 nan 8.240 nan 0.000 0.467 166 T N -2.660 111.890 114.554 -0.007 0.000 3.041 166 T HA 0.210 4.560 4.350 -0.000 0.000 0.276 166 T C 0.084 174.788 174.700 0.008 0.000 0.948 166 T CA -0.389 61.719 62.100 0.013 0.000 0.885 166 T CB 0.036 68.918 68.868 0.024 0.000 1.175 166 T HN 0.224 nan 8.240 nan 0.000 0.529 167 D N 2.443 122.840 120.400 -0.004 0.000 2.382 167 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 167 D C 1.899 178.212 176.300 0.022 0.000 1.120 167 D CA 0.080 54.084 54.000 0.007 0.000 0.890 167 D CB 2.025 42.826 40.800 0.000 0.000 1.201 167 D HN 0.105 nan 8.370 nan 0.000 0.433 168 V N 2.294 122.231 119.914 0.039 0.000 2.594 168 V HA -0.100 4.020 4.120 -0.000 0.000 0.253 168 V C 1.631 177.777 176.094 0.088 0.000 1.069 168 V CA 1.746 64.086 62.300 0.066 0.000 1.082 168 V CB -1.107 30.755 31.823 0.066 0.000 0.680 168 V HN 0.548 nan 8.190 nan 0.000 0.469 169 A N -0.352 122.508 122.820 0.067 0.000 2.327 169 A HA 0.164 4.484 4.320 -0.000 0.000 0.228 169 A C 1.997 179.616 177.584 0.059 0.000 1.275 169 A CA 0.850 52.934 52.037 0.079 0.000 0.875 169 A CB -0.885 18.157 19.000 0.069 0.000 0.925 169 A HN 0.511 nan 8.150 nan 0.000 0.493 170 T N -0.759 113.803 114.554 0.013 0.000 2.929 170 T HA -0.028 4.322 4.350 -0.000 0.000 0.271 170 T C 0.051 174.658 174.700 -0.155 0.000 1.085 170 T CA 0.884 62.921 62.100 -0.106 0.000 1.125 170 T CB -0.594 68.129 68.868 -0.241 0.000 0.874 170 T HN 0.309 nan 8.240 nan 0.000 0.494 171 F N 1.985 121.950 119.950 0.026 0.000 2.420 171 F HA 0.549 5.076 4.527 -0.000 0.000 0.352 171 F C 0.478 176.288 175.800 0.017 0.000 1.108 171 F CA -0.420 57.591 58.000 0.018 0.000 1.162 171 F CB 1.052 40.058 39.000 0.010 0.000 1.118 171 F HN -0.168 nan 8.300 nan 0.000 0.510 172 K N 1.083 121.592 120.400 0.181 0.000 2.527 172 K HA 0.366 4.686 4.320 -0.000 0.000 0.260 172 K C -1.008 175.650 176.600 0.097 0.000 0.937 172 K CA -0.850 55.504 56.287 0.112 0.000 0.826 172 K CB 2.187 34.726 32.500 0.065 0.000 1.359 172 K HN 0.298 nan 8.250 nan 0.000 0.434 173 S N 1.989 117.732 115.700 0.073 0.000 2.955 173 S HA 0.017 4.487 4.470 -0.000 0.000 0.294 173 S C 1.333 175.959 174.600 0.044 0.000 1.198 173 S CA -0.535 57.703 58.200 0.062 0.000 1.008 173 S CB 0.105 63.340 63.200 0.058 0.000 1.279 173 S HN 0.522 nan 8.310 nan 0.000 0.508 174 V N 1.452 121.383 119.914 0.027 0.000 2.720 174 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 174 V C 1.404 177.464 176.094 -0.057 0.000 1.082 174 V CA 1.433 63.730 62.300 -0.005 0.000 1.101 174 V CB -0.414 31.408 31.823 -0.002 0.000 0.693 174 V HN 0.617 nan 8.190 nan 0.000 0.479 175 N N -0.719 117.926 118.700 -0.091 0.000 2.508 175 N HA 0.097 4.837 4.740 -0.000 0.000 0.186 175 N C 1.458 176.660 175.510 -0.514 0.000 1.034 175 N CA 1.453 54.322 53.050 -0.302 0.000 0.885 175 N CB 0.002 38.327 38.487 -0.270 0.000 1.135 175 N HN 0.624 nan 8.380 nan 0.000 0.435 176 Y N 0.353 120.659 120.300 0.011 0.000 2.445 176 Y HA 0.401 4.950 4.550 -0.000 0.000 0.247 176 Y C 1.211 177.121 175.900 0.018 0.000 1.129 176 Y CA 0.161 58.270 58.100 0.014 0.000 1.251 176 Y CB 0.658 39.123 38.460 0.008 0.000 1.176 176 Y HN 0.047 nan 8.280 nan 0.000 0.522 177 G N 1.412 110.275 108.800 0.106 0.000 2.699 177 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 177 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 177 G C -2.802 172.130 174.900 0.054 0.000 1.301 177 G CA -1.007 44.142 45.100 0.081 0.000 0.816 177 G HN -0.013 nan 8.290 nan 0.000 0.595 178 P HA 0.321 nan 4.420 nan 0.000 0.274 178 P C 1.114 178.367 177.300 -0.080 0.000 1.256 178 P CA -0.478 62.564 63.100 -0.097 0.000 0.795 178 P CB 0.850 32.382 31.700 -0.279 0.000 1.038 179 L N -0.590 120.594 121.223 -0.064 0.000 2.202 179 L HA 0.265 4.604 4.340 -0.000 0.000 0.205 179 L C 1.449 178.346 176.870 0.046 0.000 1.083 179 L CA 1.144 56.022 54.840 0.064 0.000 0.790 179 L CB -0.509 41.649 42.059 0.164 0.000 0.942 179 L HN 0.592 nan 8.230 nan 0.000 0.452 180 G N -2.147 106.510 108.800 -0.238 0.000 2.576 180 G HA2 0.460 4.420 3.960 -0.000 0.000 0.290 180 G HA3 0.460 4.420 3.960 -0.000 0.000 0.290 180 G C -2.232 172.321 174.900 -0.578 0.000 1.442 180 G CA -0.459 44.408 45.100 -0.389 0.000 0.792 180 G HN -0.235 nan 8.290 nan 0.000 0.491 181 Y N -0.430 119.789 120.300 -0.136 0.000 2.429 181 Y HA 0.687 5.237 4.550 -0.000 0.000 0.342 181 Y C 0.572 176.416 175.900 -0.094 0.000 1.004 181 Y CA -0.761 57.290 58.100 -0.081 0.000 1.075 181 Y CB 2.056 40.498 38.460 -0.030 0.000 1.214 181 Y HN 0.369 nan 8.280 nan 0.000 0.455 182 I N 3.539 124.164 120.570 0.092 0.000 2.441 182 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 182 I C -0.621 175.594 176.117 0.164 0.000 0.994 182 I CA -0.601 60.725 61.300 0.043 0.000 1.144 182 I CB 1.503 39.473 38.000 -0.051 0.000 1.314 182 I HN 0.578 nan 8.210 nan 0.000 0.445 183 H N 6.679 125.786 119.070 0.060 0.000 2.966 183 H HA 0.166 4.722 4.556 -0.000 0.000 0.347 183 H C -0.497 174.888 175.328 0.096 0.000 1.048 183 H CA -0.443 55.660 56.048 0.092 0.000 1.295 183 H CB 1.421 31.223 29.762 0.066 0.000 1.744 183 H HN 0.755 nan 8.280 nan 0.000 0.513 184 N N 3.046 121.579 118.700 -0.278 0.000 2.738 184 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 184 N C 0.915 176.449 175.510 0.041 0.000 1.047 184 N CA 1.882 54.846 53.050 -0.143 0.000 0.707 184 N CB -1.364 37.035 38.487 -0.146 0.000 0.937 184 N HN 1.134 nan 8.380 nan 0.000 0.545 185 G N -0.964 107.892 108.800 0.094 0.000 2.233 185 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 185 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 185 G C -0.036 174.883 174.900 0.032 0.000 1.011 185 G CA 1.158 46.304 45.100 0.076 0.000 0.762 185 G HN 0.652 nan 8.290 nan 0.000 0.511 186 K N -0.435 119.993 120.400 0.047 0.000 2.270 186 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 186 K C 0.170 176.775 176.600 0.007 0.000 0.936 186 K CA -0.764 55.545 56.287 0.037 0.000 0.809 186 K CB 1.866 34.407 32.500 0.069 0.000 1.131 186 K HN 0.204 nan 8.250 nan 0.000 0.427 187 I N 1.670 122.205 120.570 -0.057 0.000 2.339 187 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 187 I C -0.482 175.557 176.117 -0.131 0.000 0.994 187 I CA -0.677 60.510 61.300 -0.188 0.000 1.191 187 I CB 1.360 39.080 38.000 -0.467 0.000 1.343 187 I HN 0.540 nan 8.210 nan 0.000 0.458 188 D N 6.496 126.842 120.400 -0.089 0.000 2.479 188 D HA 0.165 4.805 4.640 -0.000 0.000 0.218 188 D C -1.020 175.278 176.300 -0.004 0.000 1.131 188 D CA -0.243 53.764 54.000 0.012 0.000 0.916 188 D CB 0.200 41.044 40.800 0.073 0.000 1.022 188 D HN 0.165 nan 8.370 nan 0.000 0.515 189 Y N 2.007 122.324 120.300 0.028 0.000 2.365 189 Y HA 0.219 4.769 4.550 -0.000 0.000 0.340 189 Y C 1.430 177.341 175.900 0.017 0.000 1.016 189 Y CA 0.094 58.196 58.100 0.003 0.000 1.196 189 Y CB 1.486 39.941 38.460 -0.009 0.000 1.167 189 Y HN 0.399 nan 8.280 nan 0.000 0.509 190 Q N 2.464 122.379 119.800 0.192 0.000 2.164 190 Q HA 0.262 4.602 4.340 -0.000 0.000 0.226 190 Q C -0.045 176.012 176.000 0.096 0.000 0.813 190 Q CA 0.013 55.892 55.803 0.125 0.000 0.978 190 Q CB 1.096 29.901 28.738 0.112 0.000 1.149 190 Q HN 0.469 nan 8.270 nan 0.000 0.489 191 R N -0.443 120.116 120.500 0.100 0.000 2.799 191 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 191 R C -0.975 175.337 176.300 0.020 0.000 1.010 191 R CA -0.429 55.705 56.100 0.056 0.000 0.916 191 R CB 1.731 32.066 30.300 0.060 0.000 1.228 191 R HN -0.154 nan 8.270 nan 0.000 0.469 192 T N 1.783 116.333 114.554 -0.007 0.000 2.956 192 T HA 0.499 4.849 4.350 -0.000 0.000 0.312 192 T C -2.656 172.034 174.700 -0.018 0.000 1.151 192 T CA -1.357 60.721 62.100 -0.035 0.000 1.024 192 T CB 1.400 70.235 68.868 -0.055 0.000 1.140 192 T HN 0.289 nan 8.240 nan 0.000 0.473 193 P HA 0.313 nan 4.420 nan 0.000 0.266 193 P C 0.126 177.433 177.300 0.012 0.000 1.195 193 P CA -0.219 62.882 63.100 0.002 0.000 0.768 193 P CB 0.675 32.393 31.700 0.030 0.000 0.838 194 A N 3.648 126.432 122.820 -0.060 0.000 1.984 194 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 194 A C 1.096 178.633 177.584 -0.079 0.000 1.173 194 A CA 0.416 52.407 52.037 -0.076 0.000 0.673 194 A CB -0.149 18.780 19.000 -0.119 0.000 0.830 194 A HN 0.361 nan 8.150 nan 0.000 0.453 195 R N 1.723 122.183 120.500 -0.067 0.000 2.590 195 R HA 0.158 4.498 4.340 -0.000 0.000 0.274 195 R C -0.366 175.911 176.300 -0.038 0.000 1.061 195 R CA 0.116 56.175 56.100 -0.068 0.000 1.081 195 R CB 0.124 30.415 30.300 -0.016 0.000 0.984 195 R HN 0.391 nan 8.270 nan 0.000 0.448 196 K N 4.246 124.569 120.400 -0.130 0.000 2.448 196 K HA 0.040 4.359 4.320 -0.000 0.000 0.278 196 K C 0.460 177.118 176.600 0.097 0.000 1.009 196 K CA 0.369 56.578 56.287 -0.130 0.000 0.995 196 K CB 0.355 32.774 32.500 -0.135 0.000 0.917 196 K HN 0.720 nan 8.250 nan 0.000 0.481 197 H N -0.625 118.508 119.070 0.105 0.000 2.960 197 H HA 0.218 4.774 4.556 -0.000 0.000 0.338 197 H C 0.640 175.976 175.328 0.012 0.000 1.261 197 H CA -0.293 55.796 56.048 0.069 0.000 1.136 197 H CB 0.643 30.420 29.762 0.025 0.000 1.875 197 H HN 0.748 nan 8.280 nan 0.000 0.550 198 T N -0.314 114.344 114.554 0.174 0.000 9.697 198 T HA -0.419 3.931 4.350 -0.000 0.000 0.301 198 T C 1.855 176.555 174.700 0.000 0.000 1.577 198 T CA 3.530 65.670 62.100 0.067 0.000 1.753 198 T CB -2.188 66.750 68.868 0.117 0.000 2.069 198 T HN 1.090 nan 8.240 nan 0.000 0.499 199 S N 1.772 117.475 115.700 0.004 0.000 2.515 199 S HA 0.034 4.503 4.470 -0.000 0.000 0.231 199 S C 1.158 175.719 174.600 -0.064 0.000 0.987 199 S CA 1.206 59.384 58.200 -0.037 0.000 0.936 199 S CB -0.338 62.848 63.200 -0.024 0.000 0.766 199 S HN 0.718 nan 8.310 nan 0.000 0.528 200 D N 2.120 122.472 120.400 -0.081 0.000 2.328 200 D HA 0.137 4.777 4.640 -0.000 0.000 0.221 200 D C 0.827 177.116 176.300 -0.018 0.000 1.072 200 D CA 0.487 54.441 54.000 -0.077 0.000 0.850 200 D CB 0.367 41.092 40.800 -0.125 0.000 0.922 200 D HN 0.674 nan 8.370 nan 0.000 0.516 201 T N -2.096 112.412 114.554 -0.076 0.000 2.945 201 T HA 0.423 4.773 4.350 -0.000 0.000 0.286 201 T C -2.151 172.299 174.700 -0.416 0.000 1.025 201 T CA -1.750 60.197 62.100 -0.255 0.000 1.039 201 T CB 2.993 71.703 68.868 -0.263 0.000 1.068 201 T HN -0.262 nan 8.240 nan 0.000 0.497 202 P HA 0.219 nan 4.420 nan 0.000 0.255 202 P C -0.415 176.514 177.300 -0.618 0.000 1.248 202 P CA -0.300 62.446 63.100 -0.590 0.000 0.807 202 P CB -0.174 31.146 31.700 -0.634 0.000 1.150 203 F N 1.389 121.181 119.950 -0.264 0.000 2.427 203 F HA 0.403 4.930 4.527 -0.000 0.000 0.352 203 F C 0.817 176.501 175.800 -0.193 0.000 1.100 203 F CA -0.440 57.415 58.000 -0.241 0.000 1.191 203 F CB 0.267 39.075 39.000 -0.321 0.000 1.128 203 F HN -0.195 nan 8.300 nan 0.000 0.533 204 D N 2.191 122.605 120.400 0.023 0.000 2.696 204 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 204 D C -0.392 175.911 176.300 0.006 0.000 1.188 204 D CA -0.327 53.662 54.000 -0.017 0.000 0.876 204 D CB 1.953 42.735 40.800 -0.030 0.000 1.334 204 D HN 0.323 nan 8.370 nan 0.000 0.540 205 V N 3.131 123.042 119.914 -0.005 0.000 3.578 205 V HA -0.015 4.105 4.120 -0.000 0.000 0.290 205 V C 1.996 178.115 176.094 0.043 0.000 1.376 205 V CA 1.122 63.446 62.300 0.041 0.000 1.083 205 V CB -0.066 31.786 31.823 0.048 0.000 0.911 205 V HN 0.737 nan 8.190 nan 0.000 0.433 206 S N 0.352 116.063 115.700 0.018 0.000 2.392 206 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 206 S C 1.785 176.398 174.600 0.022 0.000 1.041 206 S CA 1.477 59.687 58.200 0.017 0.000 1.026 206 S CB -0.218 62.983 63.200 0.003 0.000 0.845 206 S HN 0.435 nan 8.310 nan 0.000 0.465 207 K N 0.487 120.900 120.400 0.021 0.000 2.358 207 K HA 0.441 4.761 4.320 -0.000 0.000 0.200 207 K C 0.141 176.757 176.600 0.026 0.000 1.030 207 K CA -0.128 56.171 56.287 0.020 0.000 1.097 207 K CB 0.066 32.573 32.500 0.013 0.000 0.862 207 K HN 0.451 nan 8.250 nan 0.000 0.534 208 L N 0.951 122.197 121.223 0.037 0.000 2.350 208 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 208 L C 0.681 177.577 176.870 0.043 0.000 1.099 208 L CA 0.050 54.916 54.840 0.043 0.000 0.808 208 L CB 0.789 42.886 42.059 0.063 0.000 1.149 208 L HN 0.090 nan 8.230 nan 0.000 0.442 209 N N 0.218 118.936 118.700 0.029 0.000 2.257 209 N HA 0.035 4.775 4.740 -0.000 0.000 0.200 209 N C -0.717 174.799 175.510 0.010 0.000 1.163 209 N CA -0.196 52.865 53.050 0.020 0.000 0.891 209 N CB 0.891 39.384 38.487 0.009 0.000 1.067 209 N HN 0.688 nan 8.380 nan 0.000 0.497 210 E N -0.040 120.167 120.200 0.011 0.000 2.429 210 E HA 0.478 4.828 4.350 -0.000 0.000 0.276 210 E C -1.428 175.178 176.600 0.010 0.000 0.953 210 E CA -0.843 55.553 56.400 -0.007 0.000 0.787 210 E CB 1.617 31.302 29.700 -0.024 0.000 1.307 210 E HN -0.135 nan 8.360 nan 0.000 0.458 211 L N 1.026 122.246 121.223 -0.004 0.000 2.319 211 L HA 0.567 4.907 4.340 -0.000 0.000 0.267 211 L C -2.239 174.624 176.870 -0.012 0.000 1.011 211 L CA -2.575 52.280 54.840 0.025 0.000 0.818 211 L CB 1.930 44.027 42.059 0.064 0.000 1.316 211 L HN 0.524 nan 8.230 nan 0.000 0.432 212 P HA 0.000 nan 4.420 nan 0.000 0.266 212 P C -1.202 176.060 177.300 -0.064 0.000 1.193 212 P CA 0.029 63.116 63.100 -0.022 0.000 0.770 212 P CB 0.296 32.007 31.700 0.017 0.000 0.836 213 K N 1.614 121.917 120.400 -0.161 0.000 2.276 213 K HA 0.383 4.702 4.320 -0.000 0.000 0.285 213 K C -0.802 175.755 176.600 -0.071 0.000 1.062 213 K CA -0.500 55.594 56.287 -0.321 0.000 0.918 213 K CB 0.747 32.700 32.500 -0.912 0.000 1.055 213 K HN 0.181 nan 8.250 nan 0.000 0.477 214 V N 2.131 122.131 119.914 0.143 0.000 2.525 214 V HA 0.435 4.554 4.120 -0.000 0.000 0.299 214 V C 0.336 176.638 176.094 0.346 0.000 1.034 214 V CA -0.914 61.554 62.300 0.279 0.000 0.863 214 V CB 1.813 33.744 31.823 0.179 0.000 0.999 214 V HN 0.953 nan 8.190 nan 0.000 0.423 215 G N 3.687 112.665 108.800 0.297 0.000 2.597 215 G HA2 0.854 4.814 3.960 -0.000 0.000 0.317 215 G HA3 0.854 4.814 3.960 -0.000 0.000 0.317 215 G C -1.181 173.750 174.900 0.051 0.000 1.230 215 G CA -0.730 44.423 45.100 0.088 0.000 0.996 215 G HN 0.578 nan 8.290 nan 0.000 0.490 216 I N 0.232 120.822 120.570 0.033 0.000 2.465 216 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 216 I C -0.138 176.004 176.117 0.043 0.000 1.014 216 I CA -1.093 60.238 61.300 0.052 0.000 1.093 216 I CB 2.259 40.313 38.000 0.089 0.000 1.267 216 I HN 0.382 nan 8.210 nan 0.000 0.431 217 V N 3.137 123.080 119.914 0.048 0.000 2.581 217 V HA 0.524 4.643 4.120 -0.000 0.000 0.303 217 V C -1.239 174.946 176.094 0.151 0.000 1.041 217 V CA -0.724 61.623 62.300 0.078 0.000 0.907 217 V CB 1.677 33.515 31.823 0.026 0.000 0.994 217 V HN 0.592 nan 8.190 nan 0.000 0.442 218 Y N 3.406 123.746 120.300 0.067 0.000 2.334 218 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 218 Y C 0.193 176.211 175.900 0.197 0.000 1.130 218 Y CA -0.341 57.830 58.100 0.117 0.000 1.163 218 Y CB 1.697 40.222 38.460 0.107 0.000 1.207 218 Y HN 0.897 nan 8.280 nan 0.000 0.471 219 N N 4.254 122.862 118.700 -0.154 0.000 2.405 219 N HA 0.506 5.246 4.740 -0.000 0.000 0.299 219 N C -1.739 173.778 175.510 0.012 0.000 1.075 219 N CA -0.361 52.631 53.050 -0.096 0.000 0.884 219 N CB 1.468 39.885 38.487 -0.118 0.000 1.194 219 N HN 0.525 nan 8.380 nan 0.000 0.491 220 Y N -1.340 118.892 120.300 -0.113 0.000 2.779 220 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 220 Y C -1.258 174.558 175.900 -0.140 0.000 1.252 220 Y CA -1.888 56.164 58.100 -0.079 0.000 1.072 220 Y CB 0.220 38.690 38.460 0.017 0.000 1.343 220 Y HN 0.468 nan 8.280 nan 0.000 0.450 221 A N 1.656 124.456 122.820 -0.034 0.000 2.520 221 A HA 0.296 4.616 4.320 -0.000 0.000 0.245 221 A C 0.609 177.948 177.584 -0.409 0.000 1.072 221 A CA 0.758 52.708 52.037 -0.145 0.000 0.761 221 A CB -1.113 17.895 19.000 0.013 0.000 1.004 221 A HN 1.159 nan 8.150 nan 0.000 0.499 222 N N -0.736 117.514 118.700 -0.749 0.000 2.741 222 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 222 N C 0.241 175.131 175.510 -1.033 0.000 1.115 222 N CA 0.472 53.057 53.050 -0.776 0.000 0.724 222 N CB -1.222 37.131 38.487 -0.223 0.000 1.090 222 N HN 1.324 nan 8.380 nan 0.000 0.558 223 A N 0.108 121.925 122.820 -1.672 0.000 2.561 223 A HA 0.308 4.627 4.320 -0.000 0.000 0.234 223 A C 0.746 177.963 177.584 -0.611 0.000 1.055 223 A CA 0.882 52.013 52.037 -1.510 0.000 0.756 223 A CB 0.443 18.713 19.000 -1.217 0.000 0.986 223 A HN 0.432 nan 8.150 nan 0.000 0.505 224 S N 0.174 115.744 115.700 -0.217 0.000 2.584 224 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 224 S C 0.833 175.432 174.600 -0.001 0.000 1.311 224 S CA 0.016 58.193 58.200 -0.039 0.000 1.034 224 S CB 0.536 63.761 63.200 0.041 0.000 0.939 224 S HN 0.768 nan 8.310 nan 0.000 0.513 225 D N 4.236 124.655 120.400 0.033 0.000 2.340 225 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 225 D C 1.503 177.818 176.300 0.025 0.000 1.081 225 D CA 0.100 54.124 54.000 0.040 0.000 0.842 225 D CB -0.166 40.670 40.800 0.059 0.000 0.934 225 D HN 0.517 nan 8.370 nan 0.000 0.511 226 L N 0.195 121.432 121.223 0.023 0.000 2.005 226 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 226 L C -0.298 176.572 176.870 0.001 0.000 1.072 226 L CA 1.382 56.230 54.840 0.014 0.000 0.744 226 L CB -1.713 40.355 42.059 0.017 0.000 0.895 226 L HN 0.053 nan 8.230 nan 0.000 0.433 227 P HA -0.235 nan 4.420 nan 0.000 0.216 227 P C 1.461 178.737 177.300 -0.041 0.000 1.157 227 P CA 2.049 65.141 63.100 -0.013 0.000 0.880 227 P CB -0.026 31.687 31.700 0.021 0.000 0.791 228 A N -0.668 122.138 122.820 -0.024 0.000 1.898 228 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 228 A C 2.144 179.707 177.584 -0.034 0.000 1.181 228 A CA 1.774 53.789 52.037 -0.037 0.000 0.620 228 A CB -1.028 17.959 19.000 -0.022 0.000 0.819 228 A HN 0.117 nan 8.150 nan 0.000 0.442 229 K N -0.359 120.031 120.400 -0.016 0.000 2.057 229 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 229 K C 2.321 178.911 176.600 -0.017 0.000 1.050 229 K CA 1.007 57.290 56.287 -0.006 0.000 0.935 229 K CB -0.311 32.193 32.500 0.007 0.000 0.715 229 K HN 0.430 nan 8.250 nan 0.000 0.439 230 A N 1.364 124.164 122.820 -0.033 0.000 1.883 230 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 230 A C 2.092 179.630 177.584 -0.077 0.000 1.186 230 A CA 1.449 53.459 52.037 -0.045 0.000 0.624 230 A CB -0.739 18.225 19.000 -0.059 0.000 0.822 230 A HN 0.185 nan 8.150 nan 0.000 0.444 231 L N -0.292 120.839 121.223 -0.155 0.000 2.093 231 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 231 L C 2.696 179.542 176.870 -0.040 0.000 1.085 231 L CA 1.429 56.100 54.840 -0.282 0.000 0.755 231 L CB -0.571 41.209 42.059 -0.465 0.000 0.904 231 L HN 0.475 nan 8.230 nan 0.000 0.435 232 V N -2.248 117.662 119.914 -0.007 0.000 2.488 232 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 232 V C 1.923 178.053 176.094 0.060 0.000 1.046 232 V CA 1.706 64.035 62.300 0.048 0.000 1.053 232 V CB -0.391 31.456 31.823 0.039 0.000 0.679 232 V HN 0.307 nan 8.190 nan 0.000 0.458 233 D N 1.805 122.228 120.400 0.039 0.000 2.144 233 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 233 D C 2.046 178.386 176.300 0.066 0.000 0.984 233 D CA 1.932 55.958 54.000 0.043 0.000 0.834 233 D CB -0.376 40.441 40.800 0.028 0.000 0.955 233 D HN 0.641 nan 8.370 nan 0.000 0.465 234 A N -0.047 122.830 122.820 0.093 0.000 2.252 234 A HA 0.362 4.682 4.320 -0.000 0.000 0.207 234 A C 1.671 179.368 177.584 0.189 0.000 1.194 234 A CA 0.941 53.068 52.037 0.150 0.000 0.809 234 A CB -0.581 18.543 19.000 0.206 0.000 0.814 234 A HN 0.243 nan 8.150 nan 0.000 0.482 235 G N -1.732 107.163 108.800 0.158 0.000 2.198 235 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 235 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 235 G C 0.016 175.016 174.900 0.166 0.000 1.025 235 G CA 0.275 45.452 45.100 0.129 0.000 0.769 235 G HN 0.405 nan 8.290 nan 0.000 0.507 236 Y N 0.667 120.977 120.300 0.017 0.000 2.788 236 Y HA 0.067 4.617 4.550 -0.000 0.000 0.341 236 Y C 1.855 177.770 175.900 0.025 0.000 1.258 236 Y CA 0.461 58.573 58.100 0.019 0.000 1.503 236 Y CB 0.482 38.953 38.460 0.019 0.000 1.325 236 Y HN 0.256 nan 8.280 nan 0.000 0.614 237 D N 1.003 121.444 120.400 0.069 0.000 2.234 237 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 237 D C 0.720 177.083 176.300 0.105 0.000 0.962 237 D CA 1.191 55.230 54.000 0.064 0.000 0.855 237 D CB 0.399 41.213 40.800 0.023 0.000 0.951 237 D HN 0.636 nan 8.370 nan 0.000 0.500 238 G N 0.056 108.946 108.800 0.151 0.000 2.704 238 G HA2 0.598 4.557 3.960 -0.000 0.000 0.293 238 G HA3 0.598 4.557 3.960 -0.000 0.000 0.293 238 G C -1.455 173.542 174.900 0.161 0.000 1.421 238 G CA -0.576 44.607 45.100 0.138 0.000 0.870 238 G HN -0.021 nan 8.290 nan 0.000 0.492 239 I N 0.417 121.041 120.570 0.090 0.000 2.582 239 I HA 0.433 4.602 4.170 -0.000 0.000 0.292 239 I C -0.616 175.506 176.117 0.009 0.000 1.066 239 I CA -1.141 60.185 61.300 0.045 0.000 1.053 239 I CB 2.606 40.603 38.000 -0.004 0.000 1.241 239 I HN 0.183 nan 8.210 nan 0.000 0.421 240 V N 3.840 123.767 119.914 0.022 0.000 2.459 240 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 240 V C 0.073 176.153 176.094 -0.023 0.000 1.029 240 V CA -0.551 61.755 62.300 0.010 0.000 0.874 240 V CB 1.733 33.602 31.823 0.077 0.000 0.985 240 V HN 0.782 nan 8.190 nan 0.000 0.438 241 S N 4.041 119.695 115.700 -0.078 0.000 2.429 241 S HA 0.659 5.128 4.470 -0.000 0.000 0.302 241 S C 0.165 174.731 174.600 -0.057 0.000 1.115 241 S CA -0.255 57.890 58.200 -0.092 0.000 1.095 241 S CB 1.133 64.218 63.200 -0.192 0.000 0.987 241 S HN 1.130 nan 8.310 nan 0.000 0.474 242 A N 4.986 127.790 122.820 -0.026 0.000 2.922 242 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 242 A C 0.943 178.429 177.584 -0.164 0.000 1.588 242 A CA -0.272 51.740 52.037 -0.041 0.000 1.288 242 A CB -0.868 18.183 19.000 0.086 0.000 1.130 242 A HN 1.051 nan 8.150 nan 0.000 0.557 243 G N 0.123 108.849 108.800 -0.124 0.000 2.611 243 G HA2 0.420 4.380 3.960 -0.000 0.000 0.273 243 G HA3 0.420 4.380 3.960 -0.000 0.000 0.273 243 G C -0.180 174.637 174.900 -0.137 0.000 1.305 243 G CA -0.276 44.750 45.100 -0.123 0.000 1.010 243 G HN 0.624 nan 8.290 nan 0.000 0.509 244 V N 0.118 119.979 119.914 -0.088 0.000 2.532 244 V HA 0.636 4.755 4.120 -0.000 0.000 0.295 244 V C 1.322 177.396 176.094 -0.033 0.000 1.041 244 V CA 1.093 63.352 62.300 -0.068 0.000 0.926 244 V CB 0.799 32.595 31.823 -0.045 0.000 0.992 244 V HN 1.743 nan 8.190 nan 0.000 0.457 245 G N 4.996 113.783 108.800 -0.022 0.000 2.627 245 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.312 245 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.312 245 G C 0.589 175.486 174.900 -0.005 0.000 1.299 245 G CA 0.677 45.773 45.100 -0.007 0.000 0.989 245 G HN 0.923 nan 8.290 nan 0.000 0.547 246 N N 2.922 121.626 118.700 0.006 0.000 3.167 246 N HA 0.371 5.110 4.740 -0.000 0.000 0.318 246 N C 1.423 176.941 175.510 0.013 0.000 1.268 246 N CA 1.655 54.712 53.050 0.013 0.000 1.197 246 N CB -1.195 37.305 38.487 0.021 0.000 1.464 246 N HN 1.992 nan 8.380 nan 0.000 0.555 247 G N 0.971 109.768 108.800 -0.004 0.000 2.249 247 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.273 247 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.273 247 G C -0.102 174.788 174.900 -0.017 0.000 1.036 247 G CA 0.123 45.210 45.100 -0.021 0.000 0.824 247 G HN 0.623 nan 8.290 nan 0.000 0.504 248 N N -1.116 117.584 118.700 0.000 0.000 2.483 248 N HA 0.660 5.400 4.740 -0.000 0.000 0.269 248 N C -0.003 175.519 175.510 0.021 0.000 1.209 248 N CA -0.325 52.745 53.050 0.033 0.000 0.969 248 N CB 0.777 39.283 38.487 0.033 0.000 1.173 248 N HN 0.209 nan 8.380 nan 0.000 0.475 249 L N 1.348 122.621 121.223 0.084 0.000 2.354 249 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 249 L C -0.581 176.363 176.870 0.123 0.000 1.005 249 L CA -0.815 54.075 54.840 0.083 0.000 0.819 249 L CB 0.840 42.950 42.059 0.085 0.000 1.311 249 L HN 0.465 nan 8.230 nan 0.000 0.423 250 Y N 1.914 122.192 120.300 -0.037 0.000 2.480 250 Y HA 0.016 4.566 4.550 -0.000 0.000 0.338 250 Y C 1.619 177.516 175.900 -0.005 0.000 1.220 250 Y CA 0.086 58.149 58.100 -0.062 0.000 1.430 250 Y CB 0.666 39.035 38.460 -0.152 0.000 1.311 250 Y HN 0.614 nan 8.280 nan 0.000 0.575 251 K N 1.608 121.496 120.400 -0.853 0.000 2.023 251 K HA -0.317 4.003 4.320 -0.000 0.000 0.227 251 K C 2.045 178.504 176.600 -0.235 0.000 1.054 251 K CA 2.757 58.703 56.287 -0.570 0.000 0.977 251 K CB -0.518 31.569 32.500 -0.688 0.000 0.733 251 K HN 0.867 nan 8.250 nan 0.000 0.451 252 S N 0.125 115.725 115.700 -0.168 0.000 2.374 252 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 252 S C 2.014 176.672 174.600 0.097 0.000 1.037 252 S CA 1.552 59.783 58.200 0.053 0.000 1.024 252 S CB -0.214 63.103 63.200 0.196 0.000 0.861 252 S HN 0.201 nan 8.310 nan 0.000 0.456 253 V N 1.023 121.018 119.914 0.135 0.000 2.270 253 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 253 V C 1.847 177.970 176.094 0.048 0.000 1.043 253 V CA 1.732 64.075 62.300 0.072 0.000 1.014 253 V CB -0.826 31.037 31.823 0.066 0.000 0.645 253 V HN 0.416 nan 8.190 nan 0.000 0.447 254 F N 1.881 121.788 119.950 -0.073 0.000 2.027 254 F HA -0.282 4.245 4.527 0.000 0.000 0.297 254 F C 2.351 178.124 175.800 -0.045 0.000 1.129 254 F CA 2.333 60.280 58.000 -0.087 0.000 1.195 254 F CB -0.627 38.295 39.000 -0.130 0.000 0.960 254 F HN 0.245 nan 8.300 nan 0.000 0.485 255 D N -0.707 119.867 120.400 0.289 0.000 2.116 255 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 255 D C 2.258 178.619 176.300 0.103 0.000 0.998 255 D CA 2.224 56.335 54.000 0.184 0.000 0.836 255 D CB -0.978 39.884 40.800 0.105 0.000 0.951 255 D HN 0.325 nan 8.370 nan 0.000 0.449 256 T N 1.079 115.673 114.554 0.066 0.000 2.777 256 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 256 T C 2.173 176.889 174.700 0.026 0.000 1.040 256 T CA 0.504 62.629 62.100 0.041 0.000 1.141 256 T CB -0.128 68.757 68.868 0.028 0.000 0.868 256 T HN 0.136 nan 8.240 nan 0.000 0.444 257 L N 0.570 121.783 121.223 -0.016 0.000 2.240 257 L HA 0.119 4.458 4.340 -0.000 0.000 0.211 257 L C 2.999 179.957 176.870 0.146 0.000 1.106 257 L CA 0.671 55.503 54.840 -0.013 0.000 0.793 257 L CB -0.644 41.292 42.059 -0.205 0.000 0.927 257 L HN 0.220 nan 8.230 nan 0.000 0.446 258 A N 0.164 123.054 122.820 0.117 0.000 1.933 258 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 258 A C 2.367 180.017 177.584 0.109 0.000 1.175 258 A CA 2.230 54.328 52.037 0.103 0.000 0.628 258 A CB -0.727 18.248 19.000 -0.042 0.000 0.814 258 A HN 0.363 nan 8.150 nan 0.000 0.444 259 T N 0.237 114.848 114.554 0.096 0.000 2.770 259 T HA 0.072 4.422 4.350 -0.000 0.000 0.263 259 T C 2.279 177.022 174.700 0.072 0.000 1.039 259 T CA 1.374 63.521 62.100 0.078 0.000 1.142 259 T CB -0.490 68.417 68.868 0.064 0.000 0.868 259 T HN 0.568 nan 8.240 nan 0.000 0.435 260 A N 1.751 124.616 122.820 0.075 0.000 1.908 260 A HA 0.083 4.403 4.320 -0.000 0.000 0.218 260 A C 2.667 180.304 177.584 0.090 0.000 1.181 260 A CA 1.982 54.062 52.037 0.072 0.000 0.627 260 A CB -1.234 17.802 19.000 0.060 0.000 0.818 260 A HN 0.510 nan 8.150 nan 0.000 0.445 261 A N 0.513 123.413 122.820 0.133 0.000 1.883 261 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 261 A C 2.149 179.777 177.584 0.073 0.000 1.186 261 A CA 2.282 54.405 52.037 0.143 0.000 0.624 261 A CB -0.576 18.563 19.000 0.232 0.000 0.822 261 A HN 0.686 nan 8.150 nan 0.000 0.444 262 K N -0.839 119.593 120.400 0.053 0.000 2.152 262 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 262 K C 0.547 177.166 176.600 0.032 0.000 1.048 262 K CA 1.849 58.154 56.287 0.030 0.000 0.933 262 K CB -0.361 32.158 32.500 0.032 0.000 0.721 262 K HN 0.330 nan 8.250 nan 0.000 0.447 263 T N -0.034 114.546 114.554 0.043 0.000 3.251 263 T HA 0.258 4.608 4.350 -0.000 0.000 0.259 263 T C 0.720 175.446 174.700 0.044 0.000 0.998 263 T CA 0.194 62.318 62.100 0.040 0.000 0.905 263 T CB 0.646 69.537 68.868 0.039 0.000 1.067 263 T HN 0.594 nan 8.240 nan 0.000 0.569 264 G N 1.523 110.351 108.800 0.047 0.000 2.217 264 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 264 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 264 G C 0.374 175.312 174.900 0.062 0.000 0.990 264 G CA -0.006 45.125 45.100 0.051 0.000 0.627 264 G HN 0.525 nan 8.290 nan 0.000 0.522 265 T N 1.913 116.509 114.554 0.071 0.000 2.901 265 T HA 0.550 4.900 4.350 -0.000 0.000 0.301 265 T C 0.741 175.492 174.700 0.084 0.000 1.012 265 T CA 0.544 62.692 62.100 0.080 0.000 1.135 265 T CB 1.503 70.420 68.868 0.082 0.000 0.936 265 T HN 1.354 nan 8.240 nan 0.000 0.539 266 A N 3.406 126.276 122.820 0.084 0.000 2.409 266 A HA 0.517 4.837 4.320 -0.000 0.000 0.267 266 A C -0.093 177.530 177.584 0.065 0.000 1.127 266 A CA -0.477 51.609 52.037 0.081 0.000 0.795 266 A CB 0.179 19.230 19.000 0.086 0.000 1.061 266 A HN 0.682 nan 8.150 nan 0.000 0.502 267 V N 4.270 124.218 119.914 0.056 0.000 2.409 267 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 267 V C -0.349 175.686 176.094 -0.099 0.000 1.020 267 V CA -0.415 61.870 62.300 -0.024 0.000 0.848 267 V CB 1.553 33.364 31.823 -0.019 0.000 0.990 267 V HN 0.654 nan 8.190 nan 0.000 0.430 268 V N 5.899 125.726 119.914 -0.145 0.000 2.495 268 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 268 V C 0.086 176.052 176.094 -0.214 0.000 1.031 268 V CA -0.862 61.313 62.300 -0.209 0.000 0.871 268 V CB 2.090 33.791 31.823 -0.205 0.000 0.988 268 V HN 0.776 nan 8.190 nan 0.000 0.432 269 R N 2.557 122.921 120.500 -0.227 0.000 2.196 269 R HA 0.558 4.898 4.340 -0.000 0.000 0.340 269 R C 0.021 176.261 176.300 -0.100 0.000 1.043 269 R CA 0.031 56.011 56.100 -0.201 0.000 0.883 269 R CB 1.439 31.619 30.300 -0.200 0.000 1.078 269 R HN 0.754 nan 8.270 nan 0.000 0.462 270 S N 1.228 116.889 115.700 -0.066 0.000 2.795 270 S HA 0.573 5.043 4.470 -0.000 0.000 0.308 270 S C -0.755 173.833 174.600 -0.020 0.000 1.098 270 S CA -0.557 57.641 58.200 -0.004 0.000 0.934 270 S CB 1.777 65.004 63.200 0.045 0.000 1.300 270 S HN 0.428 nan 8.310 nan 0.000 0.566 271 S N -0.975 114.724 115.700 -0.001 0.000 2.541 271 S HA 0.426 4.896 4.470 -0.000 0.000 0.280 271 S C 0.416 175.011 174.600 -0.009 0.000 1.112 271 S CA -0.716 57.471 58.200 -0.020 0.000 0.925 271 S CB 1.262 64.458 63.200 -0.007 0.000 1.067 271 S HN 0.758 nan 8.310 nan 0.000 0.479 272 R N 2.051 122.518 120.500 -0.055 0.000 2.236 272 R HA 0.213 4.552 4.340 -0.000 0.000 0.208 272 R C 0.141 176.457 176.300 0.027 0.000 1.036 272 R CA 0.348 56.437 56.100 -0.017 0.000 1.001 272 R CB -0.731 29.444 30.300 -0.209 0.000 0.896 272 R HN 0.333 nan 8.270 nan 0.000 0.464 273 V N 3.961 123.878 119.914 0.005 0.000 2.585 273 V HA 0.035 4.154 4.120 -0.000 0.000 0.296 273 V C -1.042 175.065 176.094 0.022 0.000 1.035 273 V CA -1.191 61.118 62.300 0.014 0.000 1.084 273 V CB 1.190 33.014 31.823 0.003 0.000 0.953 273 V HN 0.240 nan 8.190 nan 0.000 0.483 274 P HA -0.042 nan 4.420 nan 0.000 0.219 274 P C 0.552 177.857 177.300 0.009 0.000 1.150 274 P CA 1.074 64.185 63.100 0.019 0.000 0.814 274 P CB 0.149 31.858 31.700 0.014 0.000 0.787 275 T N -4.447 110.107 114.554 0.000 0.000 2.916 275 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 275 T C 0.045 174.736 174.700 -0.014 0.000 1.064 275 T CA -0.070 62.022 62.100 -0.013 0.000 1.011 275 T CB 1.997 70.849 68.868 -0.026 0.000 1.152 275 T HN 0.341 nan 8.240 nan 0.000 0.510 276 G N 0.036 108.820 108.800 -0.027 0.000 2.699 276 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 276 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 276 G C -0.165 174.741 174.900 0.010 0.000 1.301 276 G CA -0.326 44.762 45.100 -0.020 0.000 0.816 276 G HN 1.677 nan 8.290 nan 0.000 0.595 277 A N 0.110 122.944 122.820 0.024 0.000 2.316 277 A HA 0.795 5.115 4.320 -0.000 0.000 0.284 277 A C 0.770 178.381 177.584 0.044 0.000 1.115 277 A CA 0.664 52.732 52.037 0.051 0.000 0.812 277 A CB 0.687 19.728 19.000 0.068 0.000 1.064 277 A HN 1.577 nan 8.150 nan 0.000 0.489 278 T N 2.696 117.281 114.554 0.051 0.000 2.794 278 T HA 0.422 4.772 4.350 -0.000 0.000 0.304 278 T C 0.723 175.452 174.700 0.049 0.000 0.973 278 T CA 0.267 62.390 62.100 0.038 0.000 0.972 278 T CB -0.292 68.590 68.868 0.025 0.000 0.952 278 T HN 0.901 nan 8.240 nan 0.000 0.509 279 T N 2.028 116.610 114.554 0.047 0.000 2.881 279 T HA 0.481 4.831 4.350 -0.000 0.000 0.278 279 T C 0.141 174.875 174.700 0.056 0.000 0.982 279 T CA -0.973 61.159 62.100 0.054 0.000 0.989 279 T CB 1.021 69.918 68.868 0.049 0.000 1.058 279 T HN 0.433 nan 8.240 nan 0.000 0.529 280 Q N 0.096 119.932 119.800 0.059 0.000 2.256 280 Q HA 0.276 4.616 4.340 -0.000 0.000 0.232 280 Q C -0.600 175.436 176.000 0.059 0.000 0.965 280 Q CA -0.473 55.368 55.803 0.063 0.000 0.908 280 Q CB 0.523 29.297 28.738 0.060 0.000 1.209 280 Q HN 0.819 nan 8.270 nan 0.000 0.489 281 D N -0.532 119.906 120.400 0.063 0.000 2.737 281 D HA -0.193 4.447 4.640 -0.000 0.000 0.243 281 D C -0.688 175.644 176.300 0.053 0.000 1.109 281 D CA 0.918 54.950 54.000 0.054 0.000 0.702 281 D CB -1.206 39.619 40.800 0.042 0.000 1.068 281 D HN 0.579 nan 8.370 nan 0.000 0.432 282 A N 0.223 123.081 122.820 0.064 0.000 2.611 282 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 282 A C 1.215 178.835 177.584 0.061 0.000 1.958 282 A CA -0.116 51.954 52.037 0.055 0.000 1.718 282 A CB 0.598 19.629 19.000 0.053 0.000 1.357 282 A HN 0.051 nan 8.150 nan 0.000 0.428 283 E N -0.534 119.710 120.200 0.074 0.000 2.511 283 E HA 0.284 4.633 4.350 -0.000 0.000 0.209 283 E C -0.958 175.720 176.600 0.131 0.000 0.986 283 E CA -0.009 56.437 56.400 0.077 0.000 0.974 283 E CB 1.150 30.881 29.700 0.052 0.000 1.030 283 E HN 0.239 nan 8.360 nan 0.000 0.490 284 V N 1.898 121.921 119.914 0.182 0.000 2.459 284 V HA 0.149 4.269 4.120 -0.000 0.000 0.295 284 V C -0.337 175.924 176.094 0.277 0.000 1.029 284 V CA -0.948 61.539 62.300 0.312 0.000 0.874 284 V CB 1.731 33.788 31.823 0.390 0.000 0.985 284 V HN -0.020 nan 8.190 nan 0.000 0.438 285 D N 3.137 123.740 120.400 0.338 0.000 2.483 285 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 285 D C 0.919 177.353 176.300 0.224 0.000 1.173 285 D CA -0.093 54.027 54.000 0.199 0.000 0.964 285 D CB 0.635 41.497 40.800 0.102 0.000 1.046 285 D HN 0.503 nan 8.370 nan 0.000 0.517 286 D N 2.531 123.050 120.400 0.199 0.000 2.106 286 D HA -0.213 4.426 4.640 -0.000 0.000 0.191 286 D C 1.822 178.142 176.300 0.034 0.000 0.997 286 D CA 1.486 55.599 54.000 0.188 0.000 0.834 286 D CB -0.070 40.831 40.800 0.169 0.000 0.956 286 D HN 0.547 nan 8.370 nan 0.000 0.448 287 A N 1.071 123.891 122.820 0.001 0.000 1.948 287 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 287 A C 2.092 179.589 177.584 -0.144 0.000 1.177 287 A CA 2.053 54.059 52.037 -0.052 0.000 0.636 287 A CB -0.552 18.427 19.000 -0.036 0.000 0.815 287 A HN 0.215 nan 8.150 nan 0.000 0.449 288 K N -1.935 118.317 120.400 -0.247 0.000 2.103 288 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 288 K C 1.412 177.634 176.600 -0.630 0.000 1.052 288 K CA 1.426 57.437 56.287 -0.461 0.000 0.945 288 K CB -0.194 31.957 32.500 -0.582 0.000 0.722 288 K HN 0.558 nan 8.250 nan 0.000 0.443 289 Y N -0.535 119.546 120.300 -0.365 0.000 2.510 289 Y HA 0.239 4.789 4.550 -0.001 0.000 0.273 289 Y C 1.292 176.852 175.900 -0.568 0.000 1.119 289 Y CA 0.456 58.138 58.100 -0.697 0.000 1.286 289 Y CB 0.707 38.163 38.460 -1.674 0.000 1.061 289 Y HN 0.303 nan 8.280 nan 0.000 0.542 290 G N -0.092 108.572 108.800 -0.227 0.000 2.149 290 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.235 290 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.235 290 G C -0.252 174.689 174.900 0.069 0.000 1.018 290 G CA -0.403 44.659 45.100 -0.063 0.000 0.728 290 G HN 0.079 nan 8.290 nan 0.000 0.508 291 F N -0.679 119.293 119.950 0.037 0.000 2.370 291 F HA 0.676 5.202 4.527 -0.000 0.000 0.324 291 F C 0.851 176.620 175.800 -0.052 0.000 1.116 291 F CA -1.715 56.270 58.000 -0.025 0.000 1.123 291 F CB 1.473 40.447 39.000 -0.043 0.000 1.238 291 F HN -0.023 nan 8.300 nan 0.000 0.536 292 V N 1.424 121.385 119.914 0.077 0.000 2.555 292 V HA 0.708 4.827 4.120 -0.000 0.000 0.302 292 V C -0.236 175.767 176.094 -0.151 0.000 1.038 292 V CA -1.149 61.092 62.300 -0.098 0.000 0.887 292 V CB 1.440 33.085 31.823 -0.296 0.000 0.991 292 V HN 0.887 nan 8.190 nan 0.000 0.434 293 A N 2.811 125.567 122.820 -0.107 0.000 2.274 293 A HA 0.549 4.869 4.320 -0.000 0.000 0.309 293 A C 1.092 178.623 177.584 -0.088 0.000 1.226 293 A CA 0.180 52.177 52.037 -0.065 0.000 0.853 293 A CB 0.934 19.943 19.000 0.015 0.000 1.146 293 A HN 1.140 nan 8.150 nan 0.000 0.518 294 S N 2.493 118.167 115.700 -0.043 0.000 2.515 294 S HA 0.357 4.827 4.470 -0.000 0.000 0.231 294 S C 1.285 176.046 174.600 0.269 0.000 0.987 294 S CA 0.888 59.191 58.200 0.171 0.000 0.936 294 S CB -0.850 62.479 63.200 0.214 0.000 0.766 294 S HN 2.598 nan 8.310 nan 0.000 0.528 295 G N 0.842 109.736 108.800 0.158 0.000 2.512 295 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 295 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 295 G C 0.617 175.593 174.900 0.126 0.000 1.199 295 G CA 0.185 45.375 45.100 0.151 0.000 0.941 295 G HN 0.340 nan 8.290 nan 0.000 0.569 296 T N 1.214 115.844 114.554 0.127 0.000 3.007 296 T HA 0.152 4.501 4.350 -0.000 0.000 0.270 296 T C 1.389 176.131 174.700 0.069 0.000 1.107 296 T CA 1.015 63.175 62.100 0.099 0.000 1.118 296 T CB -0.395 68.572 68.868 0.165 0.000 0.889 296 T HN 0.423 nan 8.240 nan 0.000 0.506 297 L N 3.803 125.074 121.223 0.080 0.000 2.477 297 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 297 L C 0.773 177.691 176.870 0.081 0.000 1.157 297 L CA -0.805 54.064 54.840 0.049 0.000 0.889 297 L CB 0.014 42.130 42.059 0.095 0.000 1.158 297 L HN 0.340 nan 8.230 nan 0.000 0.473 298 N N 5.186 123.915 118.700 0.049 0.000 2.288 298 N HA 0.102 4.842 4.740 -0.000 0.000 0.237 298 N C -2.083 173.488 175.510 0.102 0.000 1.311 298 N CA -1.462 51.629 53.050 0.069 0.000 0.909 298 N CB -0.117 38.404 38.487 0.056 0.000 1.167 298 N HN 0.142 nan 8.380 nan 0.000 0.476 299 P HA -0.215 nan 4.420 nan 0.000 0.215 299 P C 1.328 178.719 177.300 0.152 0.000 1.157 299 P CA 1.869 65.043 63.100 0.123 0.000 0.868 299 P CB -0.064 31.706 31.700 0.117 0.000 0.788 300 Q N 0.342 120.233 119.800 0.151 0.000 2.167 300 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 300 Q C 1.707 177.837 176.000 0.217 0.000 0.970 300 Q CA 1.584 57.496 55.803 0.182 0.000 0.855 300 Q CB -0.841 28.001 28.738 0.173 0.000 0.911 300 Q HN 0.281 nan 8.270 nan 0.000 0.438 301 K N 0.751 121.258 120.400 0.178 0.000 2.116 301 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 301 K C 2.262 179.027 176.600 0.275 0.000 1.052 301 K CA 0.864 57.273 56.287 0.204 0.000 0.952 301 K CB -0.080 32.409 32.500 -0.018 0.000 0.729 301 K HN 0.267 nan 8.250 nan 0.000 0.446 302 A N 1.806 124.778 122.820 0.254 0.000 1.933 302 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 302 A C 2.087 179.882 177.584 0.351 0.000 1.175 302 A CA 1.558 53.822 52.037 0.378 0.000 0.628 302 A CB -0.483 18.739 19.000 0.369 0.000 0.814 302 A HN 0.252 nan 8.150 nan 0.000 0.444 303 R N -0.300 120.362 120.500 0.270 0.000 2.091 303 R HA -0.111 4.228 4.340 -0.000 0.000 0.238 303 R C 1.847 178.291 176.300 0.240 0.000 1.136 303 R CA 1.897 58.143 56.100 0.243 0.000 0.959 303 R CB -0.516 29.921 30.300 0.227 0.000 0.856 303 R HN 0.273 nan 8.270 nan 0.000 0.437 304 V N 1.289 121.354 119.914 0.252 0.000 2.237 304 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 304 V C 2.321 178.398 176.094 -0.028 0.000 1.046 304 V CA 1.807 64.213 62.300 0.176 0.000 1.007 304 V CB -0.624 31.261 31.823 0.104 0.000 0.638 304 V HN 0.359 nan 8.190 nan 0.000 0.445 305 L N -0.621 120.554 121.223 -0.080 0.000 2.046 305 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 305 L C 2.213 178.985 176.870 -0.163 0.000 1.077 305 L CA 1.747 56.386 54.840 -0.336 0.000 0.747 305 L CB -0.671 41.081 42.059 -0.512 0.000 0.896 305 L HN 0.202 nan 8.230 nan 0.000 0.432 306 L N -0.716 120.601 121.223 0.156 0.000 1.994 306 L HA -0.271 4.068 4.340 -0.000 0.000 0.208 306 L C 2.506 179.443 176.870 0.112 0.000 1.071 306 L CA 1.970 56.971 54.840 0.268 0.000 0.745 306 L CB -0.748 41.501 42.059 0.318 0.000 0.892 306 L HN 0.490 nan 8.230 nan 0.000 0.431 307 Q N -0.457 119.399 119.800 0.095 0.000 2.096 307 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 307 Q C 2.272 178.273 176.000 0.001 0.000 0.993 307 Q CA 2.018 57.866 55.803 0.075 0.000 0.862 307 Q CB -0.185 28.632 28.738 0.131 0.000 0.915 307 Q HN 0.542 nan 8.270 nan 0.000 0.416 308 L N -0.445 120.693 121.223 -0.143 0.000 2.044 308 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 308 L C 2.523 179.242 176.870 -0.252 0.000 1.075 308 L CA 0.831 55.454 54.840 -0.363 0.000 0.747 308 L CB -0.616 40.864 42.059 -0.964 0.000 0.903 308 L HN 0.211 nan 8.230 nan 0.000 0.435 309 A N 0.200 122.913 122.820 -0.178 0.000 1.940 309 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 309 A C 2.153 179.817 177.584 0.132 0.000 1.176 309 A CA 1.408 53.511 52.037 0.109 0.000 0.631 309 A CB -0.754 18.372 19.000 0.211 0.000 0.814 309 A HN 0.404 nan 8.150 nan 0.000 0.446 310 L N 0.262 121.540 121.223 0.092 0.000 2.551 310 L HA -0.077 4.263 4.340 -0.000 0.000 0.228 310 L C 2.415 179.329 176.870 0.074 0.000 1.153 310 L CA 1.291 56.182 54.840 0.086 0.000 0.851 310 L CB -0.484 41.620 42.059 0.075 0.000 0.959 310 L HN 0.650 nan 8.230 nan 0.000 0.451 311 T N -4.882 109.721 114.554 0.080 0.000 3.100 311 T HA 0.020 4.369 4.350 -0.000 0.000 0.253 311 T C 1.485 176.236 174.700 0.086 0.000 1.118 311 T CA 0.170 62.316 62.100 0.077 0.000 1.058 311 T CB 0.270 69.185 68.868 0.078 0.000 0.953 311 T HN 0.241 nan 8.240 nan 0.000 0.515 312 Q N -0.027 119.838 119.800 0.108 0.000 2.288 312 Q HA 0.326 4.666 4.340 -0.000 0.000 0.256 312 Q C 0.430 176.477 176.000 0.079 0.000 0.835 312 Q CA 0.330 56.186 55.803 0.090 0.000 0.958 312 Q CB 1.456 30.260 28.738 0.109 0.000 1.125 312 Q HN 0.501 nan 8.270 nan 0.000 0.513 313 T N -0.612 113.997 114.554 0.092 0.000 2.830 313 T HA 0.347 4.697 4.350 -0.000 0.000 0.322 313 T C -0.831 173.920 174.700 0.086 0.000 1.501 313 T CA -0.337 61.812 62.100 0.083 0.000 1.036 313 T CB 1.299 70.225 68.868 0.097 0.000 1.379 313 T HN -0.278 nan 8.240 nan 0.000 0.493 314 K N 1.285 121.728 120.400 0.072 0.000 2.438 314 K HA 0.211 4.531 4.320 -0.000 0.000 0.206 314 K C -0.371 176.269 176.600 0.068 0.000 1.081 314 K CA -0.143 56.186 56.287 0.069 0.000 1.053 314 K CB 0.583 33.117 32.500 0.055 0.000 0.908 314 K HN 0.608 nan 8.250 nan 0.000 0.556 315 D N 1.822 122.264 120.400 0.069 0.000 2.325 315 D HA 0.104 4.744 4.640 -0.000 0.000 0.251 315 D C -1.806 174.539 176.300 0.074 0.000 1.196 315 D CA -2.151 51.887 54.000 0.062 0.000 0.866 315 D CB 1.671 42.503 40.800 0.054 0.000 1.101 315 D HN -0.142 nan 8.370 nan 0.000 0.476 316 P HA -0.185 nan 4.420 nan 0.000 0.217 316 P C 1.166 178.505 177.300 0.066 0.000 1.148 316 P CA 1.120 64.258 63.100 0.064 0.000 0.828 316 P CB 0.212 31.944 31.700 0.053 0.000 0.783 317 Q N -0.660 119.175 119.800 0.059 0.000 2.172 317 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 317 Q C 2.234 178.282 176.000 0.081 0.000 0.964 317 Q CA 1.235 57.073 55.803 0.058 0.000 0.855 317 Q CB -0.168 28.595 28.738 0.042 0.000 0.918 317 Q HN 0.304 nan 8.270 nan 0.000 0.444 318 Q N -0.221 119.633 119.800 0.090 0.000 2.096 318 Q HA -0.042 4.297 4.340 -0.000 0.000 0.197 318 Q C 2.070 178.170 176.000 0.168 0.000 0.964 318 Q CA 0.975 56.845 55.803 0.112 0.000 0.838 318 Q CB 0.148 28.944 28.738 0.096 0.000 0.906 318 Q HN 0.435 nan 8.270 nan 0.000 0.444 319 I N 0.701 121.373 120.570 0.170 0.000 2.286 319 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 319 I C 2.491 178.790 176.117 0.303 0.000 1.115 319 I CA 1.000 62.450 61.300 0.250 0.000 1.392 319 I CB -0.143 37.973 38.000 0.194 0.000 1.065 319 I HN 0.215 nan 8.210 nan 0.000 0.418 320 Q N 1.183 121.089 119.800 0.176 0.000 2.084 320 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 320 Q C 2.165 178.303 176.000 0.230 0.000 0.978 320 Q CA 1.770 57.666 55.803 0.156 0.000 0.844 320 Q CB -0.349 28.439 28.738 0.084 0.000 0.898 320 Q HN 0.453 nan 8.270 nan 0.000 0.426 321 Q N -0.060 119.854 119.800 0.189 0.000 2.029 321 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 321 Q C 2.101 178.238 176.000 0.228 0.000 0.999 321 Q CA 2.289 58.191 55.803 0.164 0.000 0.857 321 Q CB -0.397 28.421 28.738 0.133 0.000 0.926 321 Q HN 0.584 nan 8.270 nan 0.000 0.415 322 I N 0.089 120.857 120.570 0.331 0.000 2.087 322 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 322 I C 2.207 178.569 176.117 0.408 0.000 1.054 322 I CA 1.515 63.099 61.300 0.472 0.000 1.311 322 I CB -0.434 37.852 38.000 0.477 0.000 1.024 322 I HN 0.206 nan 8.210 nan 0.000 0.402 323 F N 1.089 121.176 119.950 0.229 0.000 2.346 323 F HA -0.215 4.312 4.527 0.000 0.000 0.301 323 F C 2.073 177.947 175.800 0.124 0.000 1.070 323 F CA 1.217 59.326 58.000 0.182 0.000 1.407 323 F CB -0.616 38.466 39.000 0.136 0.000 1.072 323 F HN 0.199 nan 8.300 nan 0.000 0.543 324 N N -0.814 118.037 118.700 0.251 0.000 2.353 324 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 324 N C 1.355 176.860 175.510 -0.009 0.000 1.098 324 N CA 0.464 53.584 53.050 0.116 0.000 0.872 324 N CB 0.114 38.656 38.487 0.092 0.000 0.970 324 N HN 0.432 nan 8.380 nan 0.000 0.467 325 Q N -1.314 118.433 119.800 -0.089 0.000 2.322 325 Q HA 0.184 4.524 4.340 -0.000 0.000 0.250 325 Q C -0.300 175.307 176.000 -0.654 0.000 0.853 325 Q CA 0.199 55.755 55.803 -0.412 0.000 0.951 325 Q CB 0.846 29.197 28.738 -0.645 0.000 1.114 325 Q HN 0.220 nan 8.270 nan 0.000 0.523 326 Y N 0.000 120.334 120.300 0.057 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 326 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 326 Y CB 0.000 38.529 38.460 0.115 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758