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 3ccv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 R N 0.293 120.783 120.500 -0.017 0.000 2.803 2 R HA 0.559 4.899 4.340 -0.000 0.000 0.276 2 R C -0.177 176.108 176.300 -0.024 0.000 0.978 2 R CA -0.998 55.093 56.100 -0.014 0.000 0.939 2 R CB 1.635 31.934 30.300 -0.002 0.000 1.179 2 R HN 0.400 nan 8.270 nan 0.000 0.472 3 R N 2.711 123.196 120.500 -0.025 0.000 2.585 3 R HA 0.048 4.388 4.340 -0.000 0.000 0.275 3 R C 0.755 177.035 176.300 -0.032 0.000 1.018 3 R CA 0.115 56.191 56.100 -0.039 0.000 1.072 3 R CB -0.343 29.934 30.300 -0.039 0.000 0.953 3 R HN 0.614 nan 8.270 nan 0.000 0.419 4 I N -0.992 119.548 120.570 -0.050 0.000 3.269 4 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 4 I C 1.690 177.799 176.117 -0.013 0.000 1.152 4 I CA -0.535 60.753 61.300 -0.020 0.000 1.263 4 I CB 0.429 38.395 38.000 -0.058 0.000 1.439 4 I HN 0.564 nan 8.210 nan 0.000 0.637 5 Q N 1.840 121.658 119.800 0.031 0.000 2.096 5 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 5 Q C 1.960 177.907 176.000 -0.090 0.000 0.982 5 Q CA 2.282 58.097 55.803 0.020 0.000 0.850 5 Q CB -0.469 28.319 28.738 0.083 0.000 0.901 5 Q HN 1.039 nan 8.270 nan 0.000 0.422 6 G N -0.083 108.675 108.800 -0.070 0.000 2.470 6 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 6 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 6 G C 1.107 175.907 174.900 -0.167 0.000 1.121 6 G CA 0.622 45.653 45.100 -0.115 0.000 0.766 6 G HN 0.424 nan 8.290 nan 0.000 0.553 7 Q N -0.568 119.144 119.800 -0.147 0.000 2.212 7 Q HA 0.066 4.406 4.340 -0.000 0.000 0.199 7 Q C 2.790 178.675 176.000 -0.191 0.000 0.950 7 Q CA 0.374 56.093 55.803 -0.140 0.000 0.863 7 Q CB 0.010 28.691 28.738 -0.095 0.000 0.944 7 Q HN 0.198 nan 8.270 nan 0.000 0.465 8 R N 0.898 121.254 120.500 -0.240 0.000 2.081 8 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 8 R C 2.089 178.012 176.300 -0.629 0.000 1.131 8 R CA 1.167 57.091 56.100 -0.293 0.000 0.960 8 R CB -0.271 29.937 30.300 -0.154 0.000 0.856 8 R HN 0.149 nan 8.270 nan 0.000 0.436 9 R N -0.779 119.129 120.500 -0.988 0.000 2.143 9 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 9 R C 2.259 178.313 176.300 -0.409 0.000 1.126 9 R CA 1.857 57.347 56.100 -1.016 0.000 0.927 9 R CB -1.058 28.898 30.300 -0.573 0.000 0.860 9 R HN 0.448 nan 8.270 nan 0.000 0.433 10 G N 0.802 109.451 108.800 -0.252 0.000 2.517 10 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 10 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 10 G C 1.292 176.139 174.900 -0.088 0.000 1.109 10 G CA 0.839 45.861 45.100 -0.130 0.000 0.746 10 G HN 0.360 nan 8.290 nan 0.000 0.576 11 R N 0.009 120.449 120.500 -0.100 0.000 2.241 11 R HA 0.078 4.418 4.340 -0.000 0.000 0.224 11 R C 1.912 178.215 176.300 0.004 0.000 1.101 11 R CA 0.465 56.542 56.100 -0.038 0.000 0.995 11 R CB -0.276 30.009 30.300 -0.025 0.000 0.870 11 R HN 0.408 nan 8.270 nan 0.000 0.463 12 G N 2.015 110.824 108.800 0.016 0.000 2.249 12 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.273 12 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.273 12 G C 0.337 175.303 174.900 0.111 0.000 1.036 12 G CA 0.594 45.736 45.100 0.071 0.000 0.824 12 G HN 0.487 nan 8.290 nan 0.000 0.504 13 T N -2.886 111.777 114.554 0.180 0.000 2.766 13 T HA 0.552 4.902 4.350 -0.000 0.000 0.295 13 T C 1.680 176.449 174.700 0.114 0.000 1.024 13 T CA 0.772 62.959 62.100 0.146 0.000 1.018 13 T CB 1.482 70.451 68.868 0.170 0.000 1.002 13 T HN 0.800 nan 8.240 nan 0.000 0.532 14 S N 0.517 116.239 115.700 0.037 0.000 2.368 14 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 14 S C 2.118 176.687 174.600 -0.052 0.000 1.044 14 S CA 2.337 60.530 58.200 -0.011 0.000 1.062 14 S CB -1.475 61.706 63.200 -0.032 0.000 0.931 14 S HN 0.860 nan 8.310 nan 0.000 0.440 15 T N 0.967 115.442 114.554 -0.132 0.000 2.699 15 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 15 T C 1.274 175.728 174.700 -0.411 0.000 1.036 15 T CA 1.930 63.829 62.100 -0.334 0.000 1.147 15 T CB -0.524 68.001 68.868 -0.571 0.000 0.862 15 T HN 0.549 nan 8.240 nan 0.000 0.446 16 F N 0.508 120.464 119.950 0.009 0.000 2.743 16 F HA 0.254 4.781 4.527 -0.000 0.000 0.297 16 F C 1.585 177.392 175.800 0.010 0.000 1.131 16 F CA -0.136 57.873 58.000 0.014 0.000 1.426 16 F CB -0.091 38.916 39.000 0.012 0.000 1.116 16 F HN -0.170 nan 8.300 nan 0.000 0.583 17 R N 0.625 121.196 120.500 0.118 0.000 2.637 17 R HA 0.538 4.878 4.340 -0.000 0.000 0.269 17 R C -0.004 176.310 176.300 0.024 0.000 1.089 17 R CA -0.250 55.890 56.100 0.067 0.000 1.177 17 R CB 0.516 30.835 30.300 0.031 0.000 1.091 17 R HN 0.072 nan 8.270 nan 0.000 0.540 18 A N 2.475 125.294 122.820 -0.002 0.000 2.310 18 A HA 0.345 4.665 4.320 -0.000 0.000 0.299 18 A C -2.031 175.429 177.584 -0.207 0.000 1.147 18 A CA -1.592 50.403 52.037 -0.071 0.000 0.818 18 A CB 0.487 19.479 19.000 -0.014 0.000 1.096 18 A HN 0.529 nan 8.150 nan 0.000 0.495 19 P HA 0.076 nan 4.420 nan 0.000 0.231 19 P C 0.502 177.446 177.300 -0.593 0.000 1.756 19 P CA 0.141 63.094 63.100 -0.245 0.000 0.990 19 P CB 0.045 31.628 31.700 -0.196 0.000 1.973 20 S N 1.496 116.934 115.700 -0.436 0.000 2.387 20 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 20 S C 1.748 176.270 174.600 -0.130 0.000 1.035 20 S CA 1.528 59.500 58.200 -0.379 0.000 1.014 20 S CB -0.994 62.148 63.200 -0.097 0.000 0.836 20 S HN 0.648 nan 8.310 nan 0.000 0.466 21 H N 0.781 119.759 119.070 -0.154 0.000 2.560 21 H HA 0.130 4.686 4.556 -0.000 0.000 0.283 21 H C 1.350 176.659 175.328 -0.032 0.000 1.028 21 H CA 0.795 56.805 56.048 -0.064 0.000 1.221 21 H CB -0.311 29.419 29.762 -0.052 0.000 1.363 21 H HN 0.355 nan 8.280 nan 0.000 0.594 22 R N -0.365 119.834 120.500 -0.502 0.000 2.437 22 R HA 0.179 4.519 4.340 -0.000 0.000 0.257 22 R C -0.260 176.074 176.300 0.057 0.000 0.927 22 R CA -0.241 55.678 56.100 -0.302 0.000 1.078 22 R CB 0.611 30.677 30.300 -0.389 0.000 1.161 22 R HN 0.305 nan 8.270 nan 0.000 0.529 23 Y N 1.016 121.259 120.300 -0.096 0.000 2.299 23 Y HA 0.087 4.637 4.550 -0.000 0.000 0.326 23 Y C 1.430 177.304 175.900 -0.043 0.000 1.164 23 Y CA -0.581 57.484 58.100 -0.058 0.000 1.234 23 Y CB 1.443 39.880 38.460 -0.037 0.000 1.219 23 Y HN -0.141 nan 8.280 nan 0.000 0.497 24 K N 2.466 122.910 120.400 0.073 0.000 1.991 24 K HA 0.145 4.465 4.320 -0.000 0.000 0.208 24 K C -0.020 176.591 176.600 0.018 0.000 1.038 24 K CA 0.919 57.220 56.287 0.024 0.000 0.943 24 K CB 0.073 32.562 32.500 -0.017 0.000 0.736 24 K HN 0.633 nan 8.250 nan 0.000 0.440 25 A N 1.010 123.821 122.820 -0.014 0.000 2.549 25 A HA 0.235 4.555 4.320 -0.000 0.000 0.297 25 A C -1.784 175.782 177.584 -0.030 0.000 1.061 25 A CA -0.695 51.336 52.037 -0.009 0.000 0.690 25 A CB 1.581 20.576 19.000 -0.007 0.000 1.287 25 A HN 0.193 nan 8.150 nan 0.000 0.402 26 D N 2.154 122.544 120.400 -0.016 0.000 2.508 26 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 26 D C -0.124 176.147 176.300 -0.048 0.000 1.171 26 D CA 0.009 53.990 54.000 -0.031 0.000 1.006 26 D CB -0.473 40.318 40.800 -0.015 0.000 1.073 26 D HN 0.417 nan 8.370 nan 0.000 0.513 27 L N 3.320 124.503 121.223 -0.066 0.000 2.698 27 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 27 L C 0.699 177.500 176.870 -0.116 0.000 1.154 27 L CA 0.666 55.462 54.840 -0.074 0.000 0.964 27 L CB -0.210 41.800 42.059 -0.081 0.000 1.272 27 L HN 0.314 nan 8.230 nan 0.000 0.483 28 E N 1.610 121.748 120.200 -0.103 0.000 2.393 28 E HA 0.408 4.758 4.350 -0.000 0.000 0.273 28 E C -0.970 175.570 176.600 -0.100 0.000 0.918 28 E CA -1.116 55.185 56.400 -0.165 0.000 0.773 28 E CB 1.762 31.400 29.700 -0.104 0.000 1.275 28 E HN 0.395 nan 8.360 nan 0.000 0.451 29 H N 1.372 120.429 119.070 -0.021 0.000 2.815 29 H HA 0.132 4.688 4.556 -0.000 0.000 0.350 29 H C 0.302 175.599 175.328 -0.051 0.000 1.080 29 H CA 0.341 56.376 56.048 -0.022 0.000 1.433 29 H CB 0.476 30.226 29.762 -0.020 0.000 1.432 29 H HN 0.205 nan 8.280 nan 0.000 0.592 30 R N 1.728 122.257 120.500 0.049 0.000 2.738 30 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 30 R C -0.018 176.238 176.300 -0.073 0.000 1.062 30 R CA -0.078 55.961 56.100 -0.102 0.000 1.158 30 R CB 0.600 30.707 30.300 -0.323 0.000 1.046 30 R HN 0.545 nan 8.270 nan 0.000 0.493 31 K N 1.298 121.640 120.400 -0.097 0.000 2.185 31 K HA 0.365 4.685 4.320 -0.000 0.000 0.269 31 K C -1.064 175.487 176.600 -0.083 0.000 0.987 31 K CA -0.552 55.695 56.287 -0.066 0.000 0.865 31 K CB 1.925 34.395 32.500 -0.049 0.000 1.090 31 K HN 0.176 nan 8.250 nan 0.000 0.450 32 V N 2.801 122.679 119.914 -0.061 0.000 2.789 32 V HA 0.101 4.221 4.120 -0.000 0.000 0.311 32 V C 0.326 176.399 176.094 -0.035 0.000 1.073 32 V CA -0.780 61.487 62.300 -0.055 0.000 0.921 32 V CB 1.864 33.654 31.823 -0.055 0.000 1.009 32 V HN 0.737 nan 8.190 nan 0.000 0.426 33 E N 1.583 121.765 120.200 -0.029 0.000 2.047 33 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 33 E C 0.272 176.862 176.600 -0.016 0.000 0.987 33 E CA 1.340 57.728 56.400 -0.020 0.000 0.799 33 E CB 0.110 29.800 29.700 -0.017 0.000 0.752 33 E HN 0.846 nan 8.360 nan 0.000 0.449 34 D N -5.160 115.230 120.400 -0.017 0.000 3.035 34 D HA 0.288 4.928 4.640 -0.000 0.000 0.341 34 D C 0.463 176.756 176.300 -0.012 0.000 1.425 34 D CA 0.635 54.627 54.000 -0.013 0.000 0.767 34 D CB -0.302 40.492 40.800 -0.009 0.000 1.360 34 D HN 0.162 nan 8.370 nan 0.000 0.469 35 G N 0.546 109.341 108.800 -0.008 0.000 2.779 35 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.230 35 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.230 35 G C 0.866 175.764 174.900 -0.004 0.000 1.243 35 G CA 1.809 46.905 45.100 -0.006 0.000 0.769 35 G HN 1.695 nan 8.290 nan 0.000 0.516 36 D N -2.584 117.813 120.400 -0.006 0.000 1.921 36 D HA -0.223 4.417 4.640 -0.000 0.000 0.182 36 D C 1.043 177.347 176.300 0.006 0.000 1.254 36 D CA 2.015 56.013 54.000 -0.003 0.000 1.227 36 D CB -1.928 38.872 40.800 -0.000 0.000 1.296 36 D HN 1.842 nan 8.370 nan 0.000 0.577 37 V N 0.165 120.084 119.914 0.007 0.000 2.359 37 V HA 0.217 4.337 4.120 -0.000 0.000 0.222 37 V C 0.370 176.480 176.094 0.026 0.000 1.437 37 V CA 0.272 62.582 62.300 0.016 0.000 1.486 37 V CB -1.030 30.800 31.823 0.012 0.000 1.457 37 V HN 0.305 nan 8.190 nan 0.000 0.490 38 I N 2.548 123.143 120.570 0.043 0.000 2.586 38 I HA 0.854 5.024 4.170 -0.000 0.000 0.288 38 I C -0.039 176.170 176.117 0.155 0.000 1.147 38 I CA -0.253 61.094 61.300 0.078 0.000 1.047 38 I CB 1.568 39.573 38.000 0.009 0.000 1.244 38 I HN 0.631 nan 8.210 nan 0.000 0.429 39 A N 4.125 127.079 122.820 0.223 0.000 2.594 39 A HA 1.024 5.344 4.320 -0.000 0.000 0.291 39 A C -0.664 177.024 177.584 0.173 0.000 1.105 39 A CA -0.358 51.795 52.037 0.194 0.000 0.694 39 A CB 2.236 21.286 19.000 0.082 0.000 1.291 39 A HN 0.854 nan 8.150 nan 0.000 0.410 40 G N -0.737 108.016 108.800 -0.079 0.000 2.692 40 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 40 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 40 G C -1.140 173.598 174.900 -0.269 0.000 1.423 40 G CA -0.314 44.574 45.100 -0.354 0.000 0.843 40 G HN 0.792 nan 8.290 nan 0.000 0.486 41 T N 0.592 115.003 114.554 -0.239 0.000 2.824 41 T HA 0.457 4.807 4.350 -0.000 0.000 0.280 41 T C 0.267 174.867 174.700 -0.168 0.000 0.995 41 T CA -0.316 61.691 62.100 -0.155 0.000 1.009 41 T CB 1.719 70.530 68.868 -0.095 0.000 0.955 41 T HN 0.416 nan 8.240 nan 0.000 0.452 42 V N 4.479 124.318 119.914 -0.125 0.000 2.485 42 V HA 0.029 4.149 4.120 -0.000 0.000 0.287 42 V C 1.220 177.268 176.094 -0.077 0.000 1.022 42 V CA 0.250 62.489 62.300 -0.103 0.000 1.067 42 V CB 0.723 32.504 31.823 -0.070 0.000 0.967 42 V HN 0.848 nan 8.190 nan 0.000 0.479 43 V N 2.994 122.863 119.914 -0.074 0.000 3.125 43 V HA 0.209 4.329 4.120 -0.000 0.000 0.249 43 V C 0.387 176.460 176.094 -0.034 0.000 1.113 43 V CA 0.989 63.258 62.300 -0.051 0.000 1.106 43 V CB 0.103 31.896 31.823 -0.049 0.000 0.768 43 V HN 1.008 nan 8.190 nan 0.000 0.468 44 D N -1.655 118.726 120.400 -0.033 0.000 2.728 44 D HA 0.315 4.955 4.640 -0.000 0.000 0.249 44 D C -1.892 174.398 176.300 -0.017 0.000 1.225 44 D CA -0.416 53.572 54.000 -0.020 0.000 0.748 44 D CB 1.680 42.472 40.800 -0.013 0.000 1.326 44 D HN -0.177 nan 8.370 nan 0.000 0.426 45 I N 2.211 122.775 120.570 -0.009 0.000 2.389 45 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 45 I C 0.337 176.458 176.117 0.008 0.000 0.999 45 I CA -0.377 60.921 61.300 -0.004 0.000 1.129 45 I CB 1.191 39.190 38.000 -0.003 0.000 1.288 45 I HN 0.362 nan 8.210 nan 0.000 0.444 46 E N 3.271 123.478 120.200 0.011 0.000 2.316 46 E HA 0.382 4.732 4.350 -0.000 0.000 0.258 46 E C -1.152 175.480 176.600 0.053 0.000 0.952 46 E CA -0.899 55.520 56.400 0.031 0.000 0.818 46 E CB 2.278 31.987 29.700 0.016 0.000 1.260 46 E HN 0.503 nan 8.360 nan 0.000 0.416 47 H N 0.536 119.591 119.070 -0.025 0.000 2.488 47 H HA 0.186 4.742 4.556 -0.000 0.000 0.322 47 H C -1.282 174.024 175.328 -0.037 0.000 1.078 47 H CA -0.562 55.468 56.048 -0.030 0.000 1.260 47 H CB 0.929 30.675 29.762 -0.026 0.000 1.425 47 H HN 0.212 nan 8.280 nan 0.000 0.471 48 D N 5.680 125.744 120.400 -0.561 0.000 2.359 48 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 48 D C -1.832 174.069 176.300 -0.664 0.000 1.118 48 D CA -2.630 51.094 54.000 -0.460 0.000 0.844 48 D CB 1.784 42.403 40.800 -0.303 0.000 1.059 48 D HN 0.409 nan 8.370 nan 0.000 0.493 49 P HA -0.079 nan 4.420 nan 0.000 0.217 49 P C 0.913 178.054 177.300 -0.266 0.000 1.150 49 P CA 1.150 64.131 63.100 -0.199 0.000 0.832 49 P CB 0.245 31.965 31.700 0.034 0.000 0.787 50 A N -0.264 122.198 122.820 -0.597 0.000 2.015 50 A HA -0.125 4.194 4.320 -0.000 0.000 0.219 50 A C 1.945 179.298 177.584 -0.385 0.000 1.163 50 A CA 1.364 52.886 52.037 -0.859 0.000 0.646 50 A CB -0.673 17.559 19.000 -1.279 0.000 0.806 50 A HN 0.161 nan 8.150 nan 0.000 0.448 51 R N -1.859 118.460 120.500 -0.303 0.000 2.509 51 R HA 0.276 4.616 4.340 -0.000 0.000 0.297 51 R C 0.286 176.508 176.300 -0.130 0.000 0.951 51 R CA 0.536 56.527 56.100 -0.182 0.000 1.103 51 R CB 0.398 30.599 30.300 -0.164 0.000 1.283 51 R HN 0.239 nan 8.270 nan 0.000 0.534 52 S N 0.112 115.714 115.700 -0.163 0.000 3.587 52 S HA -0.212 4.258 4.470 -0.000 0.000 0.337 52 S C -0.152 174.433 174.600 -0.025 0.000 1.119 52 S CA 0.852 59.029 58.200 -0.039 0.000 0.976 52 S CB -1.046 62.181 63.200 0.044 0.000 0.922 52 S HN 0.636 nan 8.310 nan 0.000 0.503 53 A N 0.760 123.514 122.820 -0.111 0.000 2.515 53 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 53 A C -2.861 174.678 177.584 -0.075 0.000 1.094 53 A CA -1.809 50.196 52.037 -0.053 0.000 0.718 53 A CB 1.412 20.380 19.000 -0.054 0.000 1.307 53 A HN 0.115 nan 8.150 nan 0.000 0.408 54 P HA 0.361 nan 4.420 nan 0.000 0.275 54 P C -0.739 176.539 177.300 -0.036 0.000 1.228 54 P CA -0.025 63.069 63.100 -0.011 0.000 0.786 54 P CB 1.521 33.228 31.700 0.013 0.000 0.927 55 V N 1.897 121.789 119.914 -0.036 0.000 2.709 55 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 55 V C -0.817 175.266 176.094 -0.019 0.000 1.062 55 V CA -0.931 61.347 62.300 -0.036 0.000 0.901 55 V CB 1.768 33.556 31.823 -0.059 0.000 1.003 55 V HN 0.751 nan 8.190 nan 0.000 0.425 56 A N 5.540 128.352 122.820 -0.014 0.000 2.301 56 A HA 0.877 5.197 4.320 -0.000 0.000 0.298 56 A C 0.313 177.887 177.584 -0.017 0.000 1.185 56 A CA 0.077 52.105 52.037 -0.015 0.000 0.830 56 A CB 0.966 19.955 19.000 -0.018 0.000 1.112 56 A HN 1.904 nan 8.150 nan 0.000 0.508 57 A N 2.665 125.471 122.820 -0.023 0.000 2.309 57 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 57 A C -0.214 177.332 177.584 -0.064 0.000 1.206 57 A CA -0.250 51.772 52.037 -0.025 0.000 0.850 57 A CB 0.131 19.120 19.000 -0.018 0.000 1.118 57 A HN 0.966 nan 8.150 nan 0.000 0.523 58 V N 2.315 122.174 119.914 -0.092 0.000 2.769 58 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 58 V C -0.056 175.871 176.094 -0.278 0.000 1.061 58 V CA -0.633 61.521 62.300 -0.244 0.000 0.931 58 V CB 1.931 33.508 31.823 -0.411 0.000 1.010 58 V HN 0.972 nan 8.190 nan 0.000 0.433 59 E N 2.458 122.457 120.200 -0.335 0.000 2.182 59 E HA 0.496 4.846 4.350 -0.000 0.000 0.258 59 E C -1.458 174.970 176.600 -0.286 0.000 0.879 59 E CA -0.459 55.819 56.400 -0.203 0.000 0.754 59 E CB 0.950 30.596 29.700 -0.090 0.000 1.162 59 E HN 0.495 nan 8.360 nan 0.000 0.419 60 F N 1.955 121.908 119.950 0.005 0.000 2.380 60 F HA 0.166 4.693 4.527 -0.000 0.000 0.325 60 F C 1.771 177.573 175.800 0.003 0.000 1.136 60 F CA -0.219 57.783 58.000 0.004 0.000 1.171 60 F CB 0.740 39.744 39.000 0.006 0.000 1.230 60 F HN 0.581 nan 8.300 nan 0.000 0.554 61 E N 0.390 120.715 120.200 0.207 0.000 2.097 61 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 61 E C 0.814 177.470 176.600 0.095 0.000 1.000 61 E CA 1.587 58.054 56.400 0.112 0.000 0.804 61 E CB -0.256 29.501 29.700 0.094 0.000 0.740 61 E HN 0.576 nan 8.360 nan 0.000 0.454 62 D N -0.624 119.842 120.400 0.111 0.000 2.676 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.239 62 D C 1.072 177.416 176.300 0.073 0.000 1.213 62 D CA 0.596 54.638 54.000 0.069 0.000 0.835 62 D CB 0.132 40.955 40.800 0.039 0.000 1.009 62 D HN 0.282 nan 8.370 nan 0.000 0.479 63 G N 0.810 109.661 108.800 0.085 0.000 2.220 63 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.269 63 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.269 63 G C -0.029 174.928 174.900 0.096 0.000 0.977 63 G CA 0.285 45.429 45.100 0.073 0.000 0.634 63 G HN 0.490 nan 8.290 nan 0.000 0.539 64 D N 0.164 120.651 120.400 0.145 0.000 2.382 64 D HA 0.462 5.102 4.640 -0.000 0.000 0.259 64 D C 0.709 177.154 176.300 0.242 0.000 1.224 64 D CA 0.131 54.237 54.000 0.177 0.000 0.894 64 D CB 0.411 41.304 40.800 0.154 0.000 1.127 64 D HN 0.321 nan 8.370 nan 0.000 0.487 65 R N 3.066 123.653 120.500 0.146 0.000 2.239 65 R HA 0.422 4.762 4.340 -0.000 0.000 0.332 65 R C -1.068 175.302 176.300 0.117 0.000 0.988 65 R CA -0.499 55.665 56.100 0.108 0.000 0.859 65 R CB 0.243 30.576 30.300 0.054 0.000 1.148 65 R HN 0.387 nan 8.270 nan 0.000 0.482 66 R N 3.672 124.269 120.500 0.161 0.000 2.725 66 R HA 0.464 4.804 4.340 -0.000 0.000 0.277 66 R C -0.682 175.683 176.300 0.109 0.000 0.987 66 R CA -0.998 55.188 56.100 0.143 0.000 0.901 66 R CB 1.882 32.301 30.300 0.199 0.000 1.207 66 R HN 0.333 nan 8.270 nan 0.000 0.463 67 L N 2.579 123.841 121.223 0.065 0.000 2.395 67 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 67 L C -0.042 176.857 176.870 0.049 0.000 1.133 67 L CA -0.369 54.492 54.840 0.036 0.000 0.812 67 L CB 0.824 42.888 42.059 0.008 0.000 1.125 67 L HN 0.498 nan 8.230 nan 0.000 0.452 68 I N 2.424 123.016 120.570 0.037 0.000 2.730 68 I HA 0.207 4.377 4.170 -0.000 0.000 0.298 68 I C -0.735 175.393 176.117 0.018 0.000 1.089 68 I CA -0.987 60.344 61.300 0.051 0.000 1.041 68 I CB 2.281 40.338 38.000 0.096 0.000 1.235 68 I HN 0.331 nan 8.210 nan 0.000 0.423 69 L N 7.271 128.501 121.223 0.010 0.000 2.617 69 L HA 0.331 4.671 4.340 -0.000 0.000 0.282 69 L C 0.220 177.098 176.870 0.014 0.000 1.174 69 L CA 0.063 54.898 54.840 -0.008 0.000 1.016 69 L CB -0.573 41.471 42.059 -0.026 0.000 1.337 69 L HN 0.587 nan 8.230 nan 0.000 0.460 70 A N 7.809 130.630 122.820 0.003 0.000 2.492 70 A HA 0.560 4.880 4.320 -0.000 0.000 0.254 70 A C -2.183 175.405 177.584 0.008 0.000 1.091 70 A CA -0.797 51.244 52.037 0.007 0.000 0.768 70 A CB -0.461 18.537 19.000 -0.003 0.000 1.028 70 A HN 0.682 nan 8.150 nan 0.000 0.498 71 P HA 0.281 nan 4.420 nan 0.000 0.302 71 P C -0.259 177.045 177.300 0.007 0.000 1.307 71 P CA -0.682 62.426 63.100 0.015 0.000 0.754 71 P CB 0.500 32.212 31.700 0.021 0.000 1.298 72 E N -0.348 119.856 120.200 0.007 0.000 2.301 72 E HA 0.404 4.754 4.350 -0.000 0.000 0.275 72 E C 0.001 176.602 176.600 0.002 0.000 1.030 72 E CA -0.290 56.111 56.400 0.003 0.000 0.852 72 E CB -0.189 29.512 29.700 0.002 0.000 1.060 72 E HN 0.678 nan 8.360 nan 0.000 0.401 73 G N 2.361 111.160 108.800 -0.001 0.000 2.341 73 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.278 73 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.278 73 G C -0.624 174.274 174.900 -0.003 0.000 1.111 73 G CA 0.099 45.198 45.100 -0.002 0.000 0.982 73 G HN 0.400 nan 8.290 nan 0.000 0.502 74 V N 0.118 120.029 119.914 -0.005 0.000 2.482 74 V HA 0.851 4.971 4.120 -0.000 0.000 0.295 74 V C 0.788 176.875 176.094 -0.012 0.000 1.026 74 V CA 0.055 62.350 62.300 -0.008 0.000 0.856 74 V CB 1.592 33.411 31.823 -0.007 0.000 1.001 74 V HN 0.978 nan 8.190 nan 0.000 0.424 75 G N 2.844 111.635 108.800 -0.015 0.000 2.644 75 G HA2 0.647 4.607 3.960 -0.000 0.000 0.307 75 G HA3 0.647 4.607 3.960 -0.000 0.000 0.307 75 G C -0.626 174.260 174.900 -0.023 0.000 1.250 75 G CA -0.797 44.293 45.100 -0.017 0.000 0.996 75 G HN 0.505 nan 8.290 nan 0.000 0.489 76 V N 0.584 120.484 119.914 -0.023 0.000 2.763 76 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 76 V C 1.675 177.752 176.094 -0.028 0.000 1.059 76 V CA 1.867 64.150 62.300 -0.028 0.000 1.138 76 V CB 0.449 32.258 31.823 -0.023 0.000 0.940 76 V HN 1.913 nan 8.190 nan 0.000 0.489 77 G N 3.678 112.456 108.800 -0.036 0.000 2.345 77 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 77 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 77 G C -0.050 174.828 174.900 -0.036 0.000 1.058 77 G CA 0.028 45.108 45.100 -0.033 0.000 0.632 77 G HN 0.714 nan 8.290 nan 0.000 0.508 78 D N 1.465 121.844 120.400 -0.035 0.000 2.478 78 D HA 0.418 5.058 4.640 -0.000 0.000 0.234 78 D C 0.472 176.745 176.300 -0.046 0.000 1.154 78 D CA 0.603 54.583 54.000 -0.033 0.000 0.874 78 D CB 0.692 41.475 40.800 -0.028 0.000 1.198 78 D HN 0.529 nan 8.370 nan 0.000 0.455 79 E N 1.763 121.942 120.200 -0.036 0.000 2.113 79 E HA 0.309 4.659 4.350 -0.000 0.000 0.273 79 E C -0.948 175.635 176.600 -0.029 0.000 0.924 79 E CA -0.587 55.788 56.400 -0.041 0.000 0.764 79 E CB 0.533 30.218 29.700 -0.026 0.000 1.104 79 E HN 0.336 nan 8.360 nan 0.000 0.406 80 L N 3.670 124.867 121.223 -0.042 0.000 2.322 80 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 80 L C 0.013 176.908 176.870 0.042 0.000 1.036 80 L CA -0.688 54.150 54.840 -0.004 0.000 0.807 80 L CB 1.635 43.688 42.059 -0.009 0.000 1.226 80 L HN 0.535 nan 8.230 nan 0.000 0.433 81 Q N 1.601 121.438 119.800 0.062 0.000 2.387 81 Q HA 0.721 5.061 4.340 -0.000 0.000 0.273 81 Q C -1.442 174.610 176.000 0.087 0.000 1.089 81 Q CA -0.765 55.088 55.803 0.084 0.000 0.824 81 Q CB 3.351 32.117 28.738 0.047 0.000 1.367 81 Q HN 0.331 nan 8.270 nan 0.000 0.443 82 V N 0.709 120.676 119.914 0.088 0.000 2.668 82 V HA 0.926 5.046 4.120 -0.000 0.000 0.304 82 V C -0.125 175.970 176.094 0.002 0.000 1.071 82 V CA -0.384 61.938 62.300 0.037 0.000 0.894 82 V CB 1.540 33.388 31.823 0.041 0.000 1.008 82 V HN 0.953 nan 8.190 nan 0.000 0.425 83 G N 2.386 111.174 108.800 -0.019 0.000 2.353 83 G HA2 0.271 4.231 3.960 -0.000 0.000 0.308 83 G HA3 0.271 4.231 3.960 -0.000 0.000 0.308 83 G C -0.000 174.889 174.900 -0.017 0.000 1.418 83 G CA -0.059 45.029 45.100 -0.021 0.000 0.966 83 G HN 0.594 nan 8.290 nan 0.000 0.638 84 V N 0.305 120.210 119.914 -0.015 0.000 2.380 84 V HA -0.130 3.990 4.120 -0.000 0.000 0.251 84 V C 2.467 178.558 176.094 -0.006 0.000 1.063 84 V CA 2.677 64.971 62.300 -0.010 0.000 1.055 84 V CB -0.454 31.364 31.823 -0.008 0.000 0.657 84 V HN 0.742 nan 8.190 nan 0.000 0.455 85 S N 0.050 115.748 115.700 -0.004 0.000 2.679 85 S HA 0.491 4.961 4.470 -0.000 0.000 0.233 85 S C 0.752 175.354 174.600 0.003 0.000 0.951 85 S CA 0.205 58.404 58.200 -0.001 0.000 0.973 85 S CB -0.228 62.971 63.200 -0.000 0.000 0.778 85 S HN 0.559 nan 8.310 nan 0.000 0.477 86 A N 1.874 124.696 122.820 0.003 0.000 2.462 86 A HA 0.207 4.527 4.320 -0.000 0.000 0.243 86 A C 0.382 177.971 177.584 0.007 0.000 1.076 86 A CA -0.272 51.769 52.037 0.007 0.000 0.773 86 A CB 0.103 19.106 19.000 0.005 0.000 1.010 86 A HN 0.472 nan 8.150 nan 0.000 0.493 87 E N 1.813 122.019 120.200 0.010 0.000 2.324 87 E HA 0.164 4.514 4.350 -0.000 0.000 0.271 87 E C -0.449 176.156 176.600 0.009 0.000 1.028 87 E CA -0.203 56.202 56.400 0.008 0.000 0.890 87 E CB 0.174 29.879 29.700 0.008 0.000 1.004 87 E HN 0.540 nan 8.360 nan 0.000 0.431 88 I N 4.621 125.196 120.570 0.009 0.000 2.906 88 I HA -0.027 4.143 4.170 -0.000 0.000 0.312 88 I C 0.244 176.368 176.117 0.011 0.000 1.169 88 I CA 0.218 61.525 61.300 0.012 0.000 2.267 88 I CB -0.723 37.285 38.000 0.014 0.000 1.624 88 I HN 0.352 nan 8.210 nan 0.000 1.067 89 A N 6.523 129.349 122.820 0.011 0.000 2.469 89 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 89 A C -2.718 174.872 177.584 0.011 0.000 1.098 89 A CA -1.819 50.224 52.037 0.010 0.000 0.737 89 A CB 1.161 20.165 19.000 0.008 0.000 1.312 89 A HN 0.155 nan 8.150 nan 0.000 0.414 90 P HA 0.317 nan 4.420 nan 0.000 0.263 90 P C 0.991 178.299 177.300 0.014 0.000 1.195 90 P CA 2.117 65.224 63.100 0.012 0.000 0.762 90 P CB 0.687 32.392 31.700 0.009 0.000 0.799 91 G N 2.446 111.258 108.800 0.020 0.000 2.284 91 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 91 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 91 G C 0.365 175.285 174.900 0.033 0.000 1.009 91 G CA -0.484 44.631 45.100 0.025 0.000 0.625 91 G HN 0.501 nan 8.290 nan 0.000 0.501 92 N N 1.208 119.922 118.700 0.024 0.000 2.503 92 N HA 0.578 5.318 4.740 -0.000 0.000 0.267 92 N C -0.233 175.281 175.510 0.007 0.000 1.214 92 N CA 0.633 53.697 53.050 0.024 0.000 0.959 92 N CB 1.078 39.576 38.487 0.018 0.000 1.142 92 N HN 0.206 nan 8.380 nan 0.000 0.455 93 T N 2.018 116.565 114.554 -0.013 0.000 2.812 93 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 93 T C -0.439 174.205 174.700 -0.093 0.000 0.990 93 T CA -0.653 61.393 62.100 -0.090 0.000 0.960 93 T CB 0.290 69.047 68.868 -0.185 0.000 0.948 93 T HN 0.415 nan 8.240 nan 0.000 0.438 94 L N 0.952 122.118 121.223 -0.095 0.000 2.582 94 L HA 0.743 5.083 4.340 -0.000 0.000 0.257 94 L C -3.028 173.813 176.870 -0.049 0.000 0.974 94 L CA -2.777 52.027 54.840 -0.061 0.000 0.851 94 L CB 1.679 43.725 42.059 -0.022 0.000 1.424 94 L HN 0.248 nan 8.230 nan 0.000 0.412 95 P HA 0.051 nan 4.420 nan 0.000 0.265 95 P C 0.935 178.255 177.300 0.033 0.000 1.187 95 P CA -0.042 63.058 63.100 0.000 0.000 0.766 95 P CB 1.032 32.739 31.700 0.010 0.000 0.820 96 L N 2.034 123.281 121.223 0.041 0.000 2.197 96 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 96 L C 2.578 179.550 176.870 0.170 0.000 1.095 96 L CA 1.973 56.843 54.840 0.051 0.000 0.764 96 L CB -0.927 41.136 42.059 0.006 0.000 0.897 96 L HN 0.434 nan 8.230 nan 0.000 0.436 97 A N -0.058 122.880 122.820 0.197 0.000 1.883 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 97 A C 2.147 179.840 177.584 0.182 0.000 1.186 97 A CA 1.644 53.854 52.037 0.288 0.000 0.624 97 A CB -0.332 18.733 19.000 0.108 0.000 0.822 97 A HN 0.401 nan 8.150 nan 0.000 0.444 98 E N 0.094 120.348 120.200 0.090 0.000 2.274 98 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 98 E C 0.392 177.033 176.600 0.068 0.000 0.996 98 E CA 0.163 56.586 56.400 0.038 0.000 0.840 98 E CB -0.311 29.401 29.700 0.018 0.000 0.772 98 E HN 0.519 nan 8.360 nan 0.000 0.491 99 I N 4.748 125.391 120.570 0.121 0.000 2.471 99 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 99 I C -2.002 174.232 176.117 0.196 0.000 1.079 99 I CA -1.943 59.423 61.300 0.110 0.000 1.398 99 I CB 0.094 38.136 38.000 0.070 0.000 1.403 99 I HN -0.217 nan 8.210 nan 0.000 0.530 100 P HA 0.120 nan 4.420 nan 0.000 0.271 100 P C -0.252 177.122 177.300 0.123 0.000 1.218 100 P CA -0.298 62.883 63.100 0.135 0.000 0.780 100 P CB 0.806 32.545 31.700 0.064 0.000 0.901 101 E N 0.611 120.899 120.200 0.147 0.000 2.442 101 E HA 0.198 4.548 4.350 -0.000 0.000 0.260 101 E C 1.221 177.841 176.600 0.034 0.000 1.148 101 E CA 0.463 56.904 56.400 0.068 0.000 0.976 101 E CB -0.297 29.456 29.700 0.089 0.000 0.967 101 E HN 0.776 nan 8.360 nan 0.000 0.454 102 G N 0.150 108.956 108.800 0.009 0.000 2.175 102 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 102 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 102 G C 0.087 174.992 174.900 0.008 0.000 0.979 102 G CA 0.355 45.459 45.100 0.007 0.000 0.663 102 G HN 0.307 nan 8.290 nan 0.000 0.533 103 V N 1.437 121.356 119.914 0.009 0.000 2.394 103 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 103 V C -1.847 174.252 176.094 0.007 0.000 1.031 103 V CA -1.750 60.556 62.300 0.011 0.000 0.881 103 V CB 1.911 33.746 31.823 0.020 0.000 0.982 103 V HN 0.050 nan 8.190 nan 0.000 0.451 104 P HA 0.238 nan 4.420 nan 0.000 0.271 104 P C -0.660 176.650 177.300 0.017 0.000 1.226 104 P CA 0.188 63.294 63.100 0.010 0.000 0.765 104 P CB 0.762 32.468 31.700 0.010 0.000 0.835 105 V N 1.695 121.622 119.914 0.022 0.000 3.113 105 V HA 0.884 5.004 4.120 -0.000 0.000 0.316 105 V C -0.268 175.854 176.094 0.048 0.000 1.125 105 V CA -1.027 61.293 62.300 0.034 0.000 1.026 105 V CB 1.697 33.541 31.823 0.035 0.000 1.080 105 V HN 0.781 nan 8.190 nan 0.000 0.444 106 C N 0.210 119.549 119.300 0.065 0.000 3.173 106 C HA 0.818 5.278 4.460 -0.000 0.000 0.310 106 C C -0.081 174.974 174.990 0.107 0.000 1.306 106 C CA -0.235 58.828 59.018 0.075 0.000 1.426 106 C CB 0.786 28.558 27.740 0.054 0.000 1.800 106 C HN 1.678 nan 8.230 nan 0.000 0.470 107 N N 0.265 119.020 118.700 0.092 0.000 2.708 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.255 107 N C -0.535 175.067 175.510 0.153 0.000 1.046 107 N CA 0.832 53.923 53.050 0.069 0.000 0.715 107 N CB -0.993 37.518 38.487 0.040 0.000 0.895 107 N HN 0.916 nan 8.380 nan 0.000 0.545 108 V N 1.103 121.112 119.914 0.158 0.000 2.530 108 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 108 V C 1.154 177.328 176.094 0.133 0.000 1.048 108 V CA -0.438 61.983 62.300 0.201 0.000 0.997 108 V CB 1.225 33.205 31.823 0.262 0.000 0.987 108 V HN 0.249 nan 8.190 nan 0.000 0.477 109 E N 2.199 122.480 120.200 0.135 0.000 2.390 109 E HA 0.151 4.501 4.350 -0.000 0.000 0.261 109 E C 0.738 177.387 176.600 0.081 0.000 1.076 109 E CA -0.050 56.377 56.400 0.046 0.000 0.905 109 E CB 1.032 30.786 29.700 0.089 0.000 0.984 109 E HN 0.664 nan 8.360 nan 0.000 0.427 110 S N 0.928 116.615 115.700 -0.021 0.000 2.460 110 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 110 S C 0.616 175.278 174.600 0.103 0.000 1.057 110 S CA 0.126 58.404 58.200 0.130 0.000 0.948 110 S CB 0.417 63.604 63.200 -0.022 0.000 0.822 110 S HN 0.362 nan 8.310 nan 0.000 0.512 111 S N 2.544 118.268 115.700 0.039 0.000 2.605 111 S HA 0.524 4.994 4.470 -0.000 0.000 0.308 111 S C -3.006 171.612 174.600 0.029 0.000 1.113 111 S CA -1.857 56.365 58.200 0.036 0.000 1.049 111 S CB 1.532 64.744 63.200 0.020 0.000 1.001 111 S HN 0.182 nan 8.310 nan 0.000 0.480 112 P HA 0.105 nan 4.420 nan 0.000 0.255 112 P C 0.832 178.147 177.300 0.025 0.000 1.161 112 P CA 1.399 64.519 63.100 0.033 0.000 0.768 112 P CB -0.044 31.672 31.700 0.028 0.000 0.746 113 G N 3.930 112.750 108.800 0.034 0.000 2.184 113 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.206 113 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.206 113 G C 0.540 175.450 174.900 0.016 0.000 0.995 113 G CA 0.310 45.425 45.100 0.025 0.000 0.651 113 G HN 0.564 nan 8.290 nan 0.000 0.511 114 D N 0.320 120.723 120.400 0.006 0.000 2.363 114 D HA 0.362 5.002 4.640 -0.000 0.000 0.220 114 D C 1.892 178.162 176.300 -0.049 0.000 0.994 114 D CA 1.103 55.087 54.000 -0.027 0.000 0.890 114 D CB -0.596 40.173 40.800 -0.051 0.000 0.906 114 D HN 1.662 nan 8.370 nan 0.000 0.530 115 G N -0.922 107.870 108.800 -0.014 0.000 2.136 115 G HA2 0.142 4.102 3.960 -0.000 0.000 0.242 115 G HA3 0.142 4.102 3.960 -0.000 0.000 0.242 115 G C 0.686 175.390 174.900 -0.328 0.000 0.989 115 G CA 0.168 45.209 45.100 -0.098 0.000 0.682 115 G HN 1.377 nan 8.290 nan 0.000 0.522 116 G N -1.612 107.072 108.800 -0.193 0.000 3.039 116 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 116 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 116 G C 0.087 174.833 174.900 -0.257 0.000 1.066 116 G CA 0.516 45.475 45.100 -0.236 0.000 0.774 116 G HN 0.774 nan 8.290 nan 0.000 0.591 117 K N 0.795 120.995 120.400 -0.333 0.000 2.625 117 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 117 K C 1.023 177.356 176.600 -0.446 0.000 1.412 117 K CA 0.545 56.518 56.287 -0.523 0.000 0.989 117 K CB 0.031 31.938 32.500 -0.989 0.000 1.682 117 K HN 0.458 nan 8.250 nan 0.000 0.496 118 F N 1.755 121.703 119.950 -0.004 0.000 2.380 118 F HA 0.437 4.964 4.527 -0.000 0.000 0.325 118 F C 0.878 176.678 175.800 -0.000 0.000 1.136 118 F CA -0.495 57.504 58.000 -0.001 0.000 1.171 118 F CB 0.455 39.458 39.000 0.004 0.000 1.230 118 F HN 0.202 nan 8.300 nan 0.000 0.554 119 A N 1.693 124.638 122.820 0.207 0.000 2.136 119 A HA -0.236 4.084 4.320 -0.000 0.000 0.274 119 A C 0.824 178.444 177.584 0.060 0.000 1.388 119 A CA 0.819 52.920 52.037 0.108 0.000 0.741 119 A CB -1.424 17.636 19.000 0.100 0.000 1.173 119 A HN 0.925 nan 8.150 nan 0.000 0.329 120 R N -0.065 120.455 120.500 0.034 0.000 2.513 120 R HA 0.405 4.745 4.340 -0.000 0.000 0.245 120 R C 1.120 177.414 176.300 -0.010 0.000 0.908 120 R CA 0.479 56.578 56.100 -0.002 0.000 1.023 120 R CB 0.470 30.750 30.300 -0.033 0.000 1.338 120 R HN 1.053 nan 8.270 nan 0.000 0.575 121 A N 1.227 124.048 122.820 0.001 0.000 2.327 121 A HA 0.288 4.608 4.320 -0.000 0.000 0.255 121 A C 0.164 177.745 177.584 -0.005 0.000 1.099 121 A CA -0.157 51.877 52.037 -0.006 0.000 0.801 121 A CB 0.313 19.317 19.000 0.006 0.000 1.062 121 A HN 0.158 nan 8.150 nan 0.000 0.496 122 S N -0.083 115.612 115.700 -0.010 0.000 2.575 122 S HA 0.351 4.821 4.470 -0.000 0.000 0.295 122 S C 1.526 176.124 174.600 -0.003 0.000 1.267 122 S CA 1.030 59.225 58.200 -0.009 0.000 1.074 122 S CB -0.083 63.111 63.200 -0.011 0.000 0.829 122 S HN 2.158 nan 8.310 nan 0.000 0.497 123 G N 1.694 110.492 108.800 -0.002 0.000 2.228 123 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.270 123 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.270 123 G C 0.447 175.350 174.900 0.006 0.000 0.976 123 G CA 0.582 45.682 45.100 0.001 0.000 0.636 123 G HN 1.316 nan 8.290 nan 0.000 0.542 124 V N -1.367 118.553 119.914 0.010 0.000 3.489 124 V HA 0.795 4.915 4.120 -0.000 0.000 0.297 124 V C -0.011 176.095 176.094 0.019 0.000 1.071 124 V CA 0.080 62.389 62.300 0.015 0.000 1.074 124 V CB 1.472 33.307 31.823 0.021 0.000 1.188 124 V HN 1.747 nan 8.190 nan 0.000 0.458 125 N N -1.048 117.665 118.700 0.022 0.000 3.340 125 N HA 0.615 5.355 4.740 -0.000 0.000 0.234 125 N C -1.019 174.504 175.510 0.022 0.000 1.196 125 N CA -0.139 52.926 53.050 0.026 0.000 0.958 125 N CB 1.081 39.580 38.487 0.019 0.000 1.608 125 N HN 1.215 nan 8.380 nan 0.000 0.515 126 A N 0.386 123.223 122.820 0.028 0.000 2.264 126 A HA 0.722 5.042 4.320 -0.000 0.000 0.304 126 A C -0.561 177.025 177.584 0.003 0.000 1.100 126 A CA -0.320 51.726 52.037 0.014 0.000 0.839 126 A CB 1.180 20.198 19.000 0.030 0.000 1.121 126 A HN 0.716 nan 8.150 nan 0.000 0.496 127 Q N 0.394 120.186 119.800 -0.013 0.000 2.327 127 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 127 Q C -1.474 174.507 176.000 -0.032 0.000 1.022 127 Q CA -0.440 55.353 55.803 -0.017 0.000 0.773 127 Q CB 1.340 30.068 28.738 -0.017 0.000 1.251 127 Q HN 0.674 nan 8.270 nan 0.000 0.457 128 L N 5.556 126.757 121.223 -0.036 0.000 2.361 128 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 128 L C -0.753 176.074 176.870 -0.071 0.000 1.113 128 L CA 0.740 55.538 54.840 -0.070 0.000 0.849 128 L CB 0.196 42.206 42.059 -0.080 0.000 1.155 128 L HN 0.980 nan 8.230 nan 0.000 0.452 129 L N 2.452 123.624 121.223 -0.085 0.000 2.590 129 L HA 0.285 4.625 4.340 -0.000 0.000 0.181 129 L C 0.500 177.332 176.870 -0.063 0.000 1.134 129 L CA 0.066 54.871 54.840 -0.059 0.000 0.850 129 L CB -0.204 41.828 42.059 -0.043 0.000 1.172 129 L HN 0.499 nan 8.230 nan 0.000 0.498 130 T N -0.802 113.702 114.554 -0.083 0.000 2.895 130 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 130 T C -1.016 173.619 174.700 -0.108 0.000 1.014 130 T CA -0.301 61.767 62.100 -0.053 0.000 1.037 130 T CB 1.829 70.682 68.868 -0.026 0.000 1.006 130 T HN 0.080 nan 8.240 nan 0.000 0.468 131 H N 0.074 119.145 119.070 0.000 0.000 2.737 131 H HA 0.681 5.237 4.556 -0.000 0.000 0.358 131 H C -0.491 174.838 175.328 0.001 0.000 1.187 131 H CA -0.435 55.614 56.048 0.001 0.000 1.221 131 H CB 1.959 31.722 29.762 0.001 0.000 1.799 131 H HN 0.764 nan 8.280 nan 0.000 0.568 132 D N -1.751 118.774 120.400 0.208 0.000 2.893 132 D HA 0.176 4.816 4.640 -0.000 0.000 0.346 132 D C -0.143 176.205 176.300 0.080 0.000 1.402 132 D CA -0.541 53.518 54.000 0.098 0.000 0.815 132 D CB 0.989 41.827 40.800 0.064 0.000 1.403 132 D HN 0.467 nan 8.370 nan 0.000 0.484 133 R N -0.261 120.267 120.500 0.046 0.000 2.308 133 R HA 0.374 4.714 4.340 -0.000 0.000 0.202 133 R C 1.020 177.340 176.300 0.034 0.000 0.898 133 R CA 0.178 56.297 56.100 0.032 0.000 1.046 133 R CB 0.309 30.619 30.300 0.017 0.000 1.026 133 R HN 0.265 nan 8.270 nan 0.000 0.512 134 N N -0.278 118.443 118.700 0.035 0.000 2.564 134 N HA 0.045 4.785 4.740 -0.000 0.000 0.202 134 N C -0.336 175.192 175.510 0.030 0.000 1.052 134 N CA 0.422 53.489 53.050 0.028 0.000 0.872 134 N CB 1.393 39.892 38.487 0.021 0.000 1.303 134 N HN -0.118 nan 8.380 nan 0.000 0.440 135 V N 0.785 120.718 119.914 0.032 0.000 2.760 135 V HA 0.715 4.834 4.120 -0.000 0.000 0.309 135 V C -1.643 174.458 176.094 0.012 0.000 1.077 135 V CA -0.656 61.657 62.300 0.021 0.000 0.910 135 V CB 1.704 33.533 31.823 0.009 0.000 1.008 135 V HN 0.140 nan 8.190 nan 0.000 0.424 136 A N 6.157 128.970 122.820 -0.011 0.000 2.267 136 A HA 0.746 5.066 4.320 -0.000 0.000 0.315 136 A C -0.610 176.929 177.584 -0.075 0.000 1.297 136 A CA -0.451 51.542 52.037 -0.074 0.000 0.865 136 A CB 1.066 20.007 19.000 -0.098 0.000 1.165 136 A HN 1.016 nan 8.150 nan 0.000 0.513 137 V N 3.537 123.401 119.914 -0.083 0.000 2.488 137 V HA 0.305 4.425 4.120 -0.000 0.000 0.277 137 V C 0.069 176.113 176.094 -0.083 0.000 1.046 137 V CA 0.027 62.285 62.300 -0.070 0.000 0.986 137 V CB 1.118 32.909 31.823 -0.054 0.000 0.989 137 V HN 0.599 nan 8.190 nan 0.000 0.475 138 V N 5.099 124.967 119.914 -0.076 0.000 2.656 138 V HA 0.426 4.546 4.120 -0.000 0.000 0.307 138 V C -0.063 175.983 176.094 -0.080 0.000 1.051 138 V CA -1.080 61.176 62.300 -0.073 0.000 0.893 138 V CB 2.034 33.820 31.823 -0.061 0.000 0.999 138 V HN 0.826 nan 8.190 nan 0.000 0.426 139 K N 4.879 125.241 120.400 -0.064 0.000 2.266 139 K HA 0.524 4.844 4.320 -0.000 0.000 0.274 139 K C -0.539 176.024 176.600 -0.062 0.000 1.090 139 K CA -0.455 55.795 56.287 -0.062 0.000 0.925 139 K CB 0.427 32.902 32.500 -0.043 0.000 1.225 139 K HN 0.591 nan 8.250 nan 0.000 0.458 140 L N 5.605 126.772 121.223 -0.094 0.000 2.473 140 L HA 0.109 4.449 4.340 -0.000 0.000 0.268 140 L C -0.982 175.861 176.870 -0.045 0.000 1.215 140 L CA -1.518 53.268 54.840 -0.090 0.000 0.823 140 L CB 0.279 42.230 42.059 -0.180 0.000 1.099 140 L HN 0.563 nan 8.230 nan 0.000 0.483 141 P HA -0.166 nan 4.420 nan 0.000 0.224 141 P C 1.024 178.321 177.300 -0.006 0.000 1.142 141 P CA 1.231 64.330 63.100 -0.002 0.000 0.778 141 P CB 0.063 31.774 31.700 0.017 0.000 0.764 142 S N -2.362 113.328 115.700 -0.017 0.000 2.575 142 S HA 0.344 4.814 4.470 -0.000 0.000 0.215 142 S C 1.638 176.226 174.600 -0.020 0.000 0.966 142 S CA 0.468 58.660 58.200 -0.014 0.000 0.911 142 S CB -0.707 62.484 63.200 -0.016 0.000 0.780 142 S HN 0.293 nan 8.310 nan 0.000 0.514 143 G N 0.992 109.775 108.800 -0.028 0.000 2.175 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 143 G C -0.193 174.684 174.900 -0.039 0.000 0.982 143 G CA 0.141 45.224 45.100 -0.028 0.000 0.641 143 G HN 0.684 nan 8.290 nan 0.000 0.527 144 E N 0.798 120.965 120.200 -0.055 0.000 2.338 144 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 144 E C 0.530 177.080 176.600 -0.083 0.000 1.029 144 E CA -0.707 55.653 56.400 -0.068 0.000 0.872 144 E CB 0.177 29.826 29.700 -0.085 0.000 1.015 144 E HN 0.119 nan 8.360 nan 0.000 0.417 145 M N 4.283 123.841 119.600 -0.070 0.000 2.319 145 M HA 0.156 4.636 4.480 -0.000 0.000 0.343 145 M C -0.391 175.856 176.300 -0.088 0.000 1.364 145 M CA -0.333 54.925 55.300 -0.071 0.000 1.292 145 M CB -0.108 32.463 32.600 -0.049 0.000 1.432 145 M HN 0.206 nan 8.290 nan 0.000 0.448 146 K N 3.845 124.172 120.400 -0.121 0.000 2.267 146 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 146 K C -0.445 176.098 176.600 -0.096 0.000 1.078 146 K CA -0.114 56.086 56.287 -0.145 0.000 0.903 146 K CB 0.603 32.939 32.500 -0.273 0.000 1.111 146 K HN 0.424 nan 8.250 nan 0.000 0.475 147 R N 4.735 125.197 120.500 -0.064 0.000 2.248 147 R HA 0.331 4.671 4.340 -0.000 0.000 0.328 147 R C -0.374 175.915 176.300 -0.018 0.000 1.067 147 R CA -0.266 55.812 56.100 -0.037 0.000 0.924 147 R CB 0.341 30.627 30.300 -0.024 0.000 1.013 147 R HN 0.440 nan 8.270 nan 0.000 0.454 148 L N 0.987 122.205 121.223 -0.009 0.000 2.301 148 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 148 L C 0.020 176.904 176.870 0.025 0.000 1.016 148 L CA -1.146 53.707 54.840 0.022 0.000 0.821 148 L CB 1.880 43.965 42.059 0.044 0.000 1.346 148 L HN 0.501 nan 8.230 nan 0.000 0.429 149 D N 2.992 123.415 120.400 0.039 0.000 2.401 149 D HA 0.051 4.691 4.640 -0.000 0.000 0.254 149 D C -1.607 174.716 176.300 0.039 0.000 1.192 149 D CA -1.335 52.687 54.000 0.036 0.000 0.885 149 D CB 1.633 42.456 40.800 0.038 0.000 1.147 149 D HN 0.253 nan 8.370 nan 0.000 0.478 150 P HA -0.178 nan 4.420 nan 0.000 0.224 150 P C 0.919 178.251 177.300 0.054 0.000 1.142 150 P CA 0.819 63.954 63.100 0.058 0.000 0.778 150 P CB 0.493 32.246 31.700 0.090 0.000 0.764 151 Q N -0.750 119.075 119.800 0.041 0.000 2.432 151 Q HA 0.052 4.392 4.340 -0.000 0.000 0.205 151 Q C 0.265 176.283 176.000 0.030 0.000 0.945 151 Q CA 0.138 55.959 55.803 0.031 0.000 0.924 151 Q CB -0.914 27.839 28.738 0.025 0.000 1.016 151 Q HN 0.157 nan 8.270 nan 0.000 0.503 152 C N 2.642 121.966 119.300 0.041 0.000 2.657 152 C HA 0.199 4.659 4.460 -0.000 0.000 0.404 152 C C 0.536 175.550 174.990 0.040 0.000 1.369 152 C CA -0.514 58.535 59.018 0.052 0.000 1.665 152 C CB -0.951 26.835 27.740 0.077 0.000 2.453 152 C HN 0.383 nan 8.230 nan 0.000 0.599 153 R N 2.255 122.769 120.500 0.023 0.000 2.707 153 R HA 0.611 4.951 4.340 -0.000 0.000 0.270 153 R C 0.026 176.310 176.300 -0.027 0.000 1.083 153 R CA -0.040 56.027 56.100 -0.055 0.000 1.182 153 R CB 0.428 30.624 30.300 -0.174 0.000 1.084 153 R HN 0.842 nan 8.270 nan 0.000 0.528 154 A N 0.472 123.229 122.820 -0.106 0.000 2.608 154 A HA 0.446 4.766 4.320 -0.000 0.000 0.292 154 A C -1.087 176.471 177.584 -0.042 0.000 1.066 154 A CA -0.744 51.297 52.037 0.008 0.000 0.676 154 A CB 1.919 20.952 19.000 0.056 0.000 1.277 154 A HN 0.532 nan 8.150 nan 0.000 0.413 155 T N 1.446 116.035 114.554 0.058 0.000 2.867 155 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 155 T C 0.085 174.811 174.700 0.043 0.000 1.000 155 T CA -0.084 62.047 62.100 0.051 0.000 1.042 155 T CB 0.641 69.578 68.868 0.114 0.000 0.973 155 T HN 0.437 nan 8.240 nan 0.000 0.465 156 I N 2.687 123.274 120.570 0.028 0.000 2.474 156 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 156 I C 1.091 177.224 176.117 0.026 0.000 1.048 156 I CA 0.547 61.862 61.300 0.025 0.000 1.383 156 I CB 0.472 38.484 38.000 0.019 0.000 1.412 156 I HN 0.935 nan 8.210 nan 0.000 0.531 157 G N 4.311 113.125 108.800 0.023 0.000 2.462 157 G HA2 0.036 3.996 3.960 -0.000 0.000 0.685 157 G HA3 0.036 3.996 3.960 -0.000 0.000 0.685 157 G C -0.874 174.039 174.900 0.022 0.000 1.295 157 G CA -0.511 44.601 45.100 0.019 0.000 0.941 157 G HN 0.845 nan 8.290 nan 0.000 0.554 158 V N -1.798 118.126 119.914 0.017 0.000 2.834 158 V HA 0.858 4.978 4.120 -0.000 0.000 0.313 158 V C 1.107 177.210 176.094 0.015 0.000 1.060 158 V CA -0.690 61.620 62.300 0.016 0.000 0.989 158 V CB 1.446 33.276 31.823 0.011 0.000 1.041 158 V HN 1.456 nan 8.190 nan 0.000 0.459 159 V N 2.585 122.508 119.914 0.015 0.000 2.872 159 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 159 V C 1.220 177.316 176.094 0.003 0.000 1.072 159 V CA 0.534 62.840 62.300 0.009 0.000 1.148 159 V CB 0.461 32.287 31.823 0.005 0.000 0.954 159 V HN 1.400 nan 8.190 nan 0.000 0.490 160 A N 3.165 125.985 122.820 -0.001 0.000 2.366 160 A HA 0.550 4.870 4.320 -0.000 0.000 0.250 160 A C 1.495 179.076 177.584 -0.006 0.000 1.099 160 A CA 0.300 52.335 52.037 -0.003 0.000 0.794 160 A CB -0.496 18.502 19.000 -0.004 0.000 1.056 160 A HN 2.336 nan 8.150 nan 0.000 0.499 161 G N -0.901 107.897 108.800 -0.004 0.000 2.198 161 G HA2 0.083 4.043 3.960 -0.000 0.000 0.260 161 G HA3 0.083 4.043 3.960 -0.000 0.000 0.260 161 G C 0.840 175.735 174.900 -0.009 0.000 1.025 161 G CA 0.706 45.803 45.100 -0.005 0.000 0.769 161 G HN 1.946 nan 8.290 nan 0.000 0.507 162 G N -1.367 107.428 108.800 -0.008 0.000 2.559 162 G HA2 0.511 4.471 3.960 -0.000 0.000 0.235 162 G HA3 0.511 4.471 3.960 -0.000 0.000 0.235 162 G C 1.499 176.390 174.900 -0.014 0.000 1.266 162 G CA 1.314 46.408 45.100 -0.009 0.000 0.847 162 G HN 1.952 nan 8.290 nan 0.000 0.583 163 G N 0.702 109.492 108.800 -0.016 0.000 2.148 163 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 163 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 163 G C 1.325 176.202 174.900 -0.038 0.000 0.981 163 G CA 0.861 45.947 45.100 -0.023 0.000 0.670 163 G HN 0.871 nan 8.290 nan 0.000 0.528 164 R N -0.107 120.370 120.500 -0.039 0.000 2.120 164 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 164 R C 2.410 178.653 176.300 -0.094 0.000 1.123 164 R CA 2.061 58.123 56.100 -0.062 0.000 0.975 164 R CB -0.466 29.808 30.300 -0.045 0.000 0.866 164 R HN 0.401 nan 8.270 nan 0.000 0.446 165 T N 1.145 115.662 114.554 -0.063 0.000 2.915 165 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 165 T C 0.933 175.592 174.700 -0.068 0.000 1.071 165 T CA 1.229 63.294 62.100 -0.059 0.000 1.132 165 T CB -0.202 68.656 68.868 -0.016 0.000 0.878 165 T HN 0.332 nan 8.240 nan 0.000 0.479 166 D N 1.104 121.469 120.400 -0.059 0.000 2.182 166 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 166 D C 1.083 177.344 176.300 -0.065 0.000 0.986 166 D CA 1.071 55.041 54.000 -0.049 0.000 0.847 166 D CB -0.002 40.775 40.800 -0.038 0.000 0.942 166 D HN 0.392 nan 8.370 nan 0.000 0.467 167 K N 1.736 122.074 120.400 -0.104 0.000 2.201 167 K HA 0.221 4.541 4.320 -0.000 0.000 0.278 167 K C -2.402 174.095 176.600 -0.172 0.000 1.027 167 K CA -1.504 54.712 56.287 -0.117 0.000 0.909 167 K CB 1.461 33.885 32.500 -0.127 0.000 1.062 167 K HN -0.135 nan 8.250 nan 0.000 0.465 168 P HA 0.054 nan 4.420 nan 0.000 0.277 168 P C 0.016 177.267 177.300 -0.082 0.000 1.240 168 P CA -0.196 62.869 63.100 -0.059 0.000 0.798 168 P CB 0.488 32.200 31.700 0.021 0.000 0.979 169 F N 0.681 120.639 119.950 0.012 0.000 2.365 169 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 169 F C 2.178 177.992 175.800 0.023 0.000 1.090 169 F CA 0.939 58.945 58.000 0.010 0.000 1.408 169 F CB -0.329 38.669 39.000 -0.002 0.000 1.060 169 F HN 0.060 nan 8.300 nan 0.000 0.534 170 V N -1.580 118.450 119.914 0.194 0.000 0.524 170 V HA -0.444 3.676 4.120 -0.000 0.000 0.092 170 V C 0.403 176.574 176.094 0.129 0.000 2.204 170 V CA 2.331 64.707 62.300 0.126 0.000 3.556 170 V CB -1.471 30.402 31.823 0.084 0.000 0.846 170 V HN 0.471 nan 8.190 nan 0.000 0.884 171 K N 0.084 120.571 120.400 0.145 0.000 2.385 171 K HA 0.901 5.221 4.320 -0.000 0.000 0.248 171 K C 0.727 177.406 176.600 0.132 0.000 0.955 171 K CA -0.160 56.200 56.287 0.122 0.000 0.816 171 K CB 2.443 35.000 32.500 0.096 0.000 1.250 171 K HN 0.366 nan 8.250 nan 0.000 0.434 172 A N 2.193 125.098 122.820 0.141 0.000 1.948 172 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 172 A C 2.049 179.721 177.584 0.146 0.000 1.177 172 A CA 2.210 54.379 52.037 0.219 0.000 0.636 172 A CB -1.466 17.697 19.000 0.271 0.000 0.815 172 A HN 0.994 nan 8.150 nan 0.000 0.449 173 G N 0.049 108.898 108.800 0.082 0.000 2.440 173 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 173 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 173 G C 1.356 176.275 174.900 0.032 0.000 1.154 173 G CA 1.214 46.313 45.100 -0.001 0.000 0.767 173 G HN 0.578 nan 8.290 nan 0.000 0.552 174 N N 0.401 119.183 118.700 0.136 0.000 2.244 174 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 174 N C 2.071 177.635 175.510 0.090 0.000 1.016 174 N CA 0.637 53.827 53.050 0.235 0.000 0.866 174 N CB -0.193 38.480 38.487 0.310 0.000 0.980 174 N HN 0.123 nan 8.380 nan 0.000 0.430 175 K N 0.727 120.990 120.400 -0.229 0.000 2.001 175 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 175 K C 1.914 177.989 176.600 -0.875 0.000 1.048 175 K CA 1.023 56.809 56.287 -0.834 0.000 0.932 175 K CB -0.708 31.167 32.500 -1.041 0.000 0.715 175 K HN 0.352 nan 8.250 nan 0.000 0.437 176 H N 0.347 118.896 119.070 -0.869 0.000 2.292 176 H HA -0.193 4.363 4.556 -0.000 0.000 0.292 176 H C 2.010 177.121 175.328 -0.360 0.000 1.100 176 H CA 2.438 58.132 56.048 -0.589 0.000 1.238 176 H CB -0.037 29.557 29.762 -0.281 0.000 1.355 176 H HN 0.319 nan 8.280 nan 0.000 0.484 177 H N 0.086 119.104 119.070 -0.086 0.000 2.353 177 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 177 H C 2.377 177.640 175.328 -0.108 0.000 1.090 177 H CA 1.491 57.504 56.048 -0.058 0.000 1.327 177 H CB -0.211 29.590 29.762 0.066 0.000 1.383 177 H HN 0.435 nan 8.280 nan 0.000 0.508 178 K N 0.147 120.546 120.400 -0.002 0.000 2.025 178 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 178 K C 2.096 178.633 176.600 -0.106 0.000 1.049 178 K CA 0.980 57.265 56.287 -0.003 0.000 0.933 178 K CB 0.054 32.592 32.500 0.063 0.000 0.714 178 K HN -0.010 nan 8.250 nan 0.000 0.438 179 M N 1.561 120.988 119.600 -0.288 0.000 2.149 179 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 179 M C 1.839 178.048 176.300 -0.151 0.000 1.064 179 M CA 1.570 56.707 55.300 -0.270 0.000 1.102 179 M CB -0.204 32.119 32.600 -0.462 0.000 1.369 179 M HN 0.010 nan 8.290 nan 0.000 0.408 180 K N -0.662 119.625 120.400 -0.189 0.000 2.442 180 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 180 K C 1.020 177.604 176.600 -0.027 0.000 1.042 180 K CA 1.136 57.349 56.287 -0.123 0.000 0.958 180 K CB 0.004 32.408 32.500 -0.161 0.000 0.766 180 K HN 0.330 nan 8.250 nan 0.000 0.474 181 A N 0.536 123.363 122.820 0.011 0.000 2.423 181 A HA 0.214 4.534 4.320 -0.000 0.000 0.246 181 A C -0.149 177.534 177.584 0.165 0.000 1.278 181 A CA -0.373 51.723 52.037 0.098 0.000 0.903 181 A CB 0.209 19.280 19.000 0.118 0.000 0.997 181 A HN 0.011 nan 8.150 nan 0.000 0.510 182 R N -1.562 118.994 120.500 0.093 0.000 2.867 182 R HA 0.473 4.813 4.340 -0.000 0.000 0.268 182 R C 0.019 176.367 176.300 0.081 0.000 1.014 182 R CA -0.340 55.834 56.100 0.124 0.000 0.946 182 R CB 0.968 31.312 30.300 0.073 0.000 1.208 182 R HN 0.122 nan 8.270 nan 0.000 0.477 183 G N 0.858 109.719 108.800 0.102 0.000 3.064 183 G HA2 0.339 4.299 3.960 -0.000 0.000 0.286 183 G HA3 0.339 4.299 3.960 -0.000 0.000 0.286 183 G C -0.714 174.249 174.900 0.106 0.000 0.834 183 G CA 0.221 45.373 45.100 0.088 0.000 1.856 183 G HN 0.302 nan 8.290 nan 0.000 0.559 184 T N 0.370 114.978 114.554 0.090 0.000 3.041 184 T HA 0.309 4.659 4.350 -0.000 0.000 0.321 184 T C -0.632 174.128 174.700 0.101 0.000 1.184 184 T CA -0.870 61.303 62.100 0.122 0.000 1.050 184 T CB 2.299 71.230 68.868 0.105 0.000 1.159 184 T HN 0.367 nan 8.240 nan 0.000 0.469 185 K N 1.936 122.413 120.400 0.128 0.000 2.297 185 K HA 0.551 4.871 4.320 -0.000 0.000 0.286 185 K C -1.464 175.238 176.600 0.170 0.000 1.053 185 K CA -0.494 55.816 56.287 0.037 0.000 0.940 185 K CB 0.568 33.050 32.500 -0.029 0.000 1.019 185 K HN 0.680 nan 8.250 nan 0.000 0.475 186 W N 6.562 127.825 121.300 -0.061 0.000 3.167 186 W HA 0.453 5.113 4.660 -0.000 0.000 0.324 186 W C -2.307 174.186 176.519 -0.044 0.000 1.230 186 W CA -1.502 55.814 57.345 -0.048 0.000 1.184 186 W CB 1.060 30.479 29.460 -0.067 0.000 1.414 186 W HN 0.632 nan 8.180 nan 0.000 0.551 187 P HA 0.246 nan 4.420 nan 0.000 0.275 187 P C -1.131 175.806 177.300 -0.605 0.000 1.270 187 P CA -0.084 62.074 63.100 -1.570 0.000 0.791 187 P CB 0.763 31.603 31.700 -1.434 0.000 1.089 188 N N -0.404 118.025 118.700 -0.451 0.000 2.444 188 N HA 0.267 5.007 4.740 -0.000 0.000 0.262 188 N C -0.773 174.646 175.510 -0.152 0.000 0.974 188 N CA -0.382 52.562 53.050 -0.177 0.000 0.933 188 N CB 1.711 40.166 38.487 -0.053 0.000 1.137 188 N HN 0.095 nan 8.380 nan 0.000 0.498 189 V N 3.194 123.037 119.914 -0.119 0.000 2.432 189 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 189 V C 0.765 176.804 176.094 -0.091 0.000 1.043 189 V CA -0.663 61.576 62.300 -0.101 0.000 0.925 189 V CB 0.796 32.566 31.823 -0.087 0.000 0.985 189 V HN 0.477 nan 8.190 nan 0.000 0.466 190 R N 3.131 123.583 120.500 -0.079 0.000 2.590 190 R HA 0.230 4.570 4.340 -0.000 0.000 0.274 190 R C 1.600 177.821 176.300 -0.132 0.000 1.061 190 R CA 0.641 56.693 56.100 -0.079 0.000 1.081 190 R CB 0.344 30.623 30.300 -0.036 0.000 0.984 190 R HN 0.912 nan 8.270 nan 0.000 0.448 191 G N 1.334 109.978 108.800 -0.260 0.000 2.440 191 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 191 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 191 G C 1.162 176.010 174.900 -0.087 0.000 1.154 191 G CA 0.471 45.268 45.100 -0.505 0.000 0.767 191 G HN 0.419 nan 8.290 nan 0.000 0.552 192 V N 1.095 121.033 119.914 0.039 0.000 2.828 192 V HA -0.034 4.086 4.120 -0.000 0.000 0.260 192 V C 2.885 178.994 176.094 0.025 0.000 1.101 192 V CA 1.690 64.028 62.300 0.065 0.000 1.123 192 V CB -0.241 31.599 31.823 0.029 0.000 0.704 192 V HN 0.486 nan 8.190 nan 0.000 0.493 193 A N -1.376 121.443 122.820 -0.002 0.000 2.267 193 A HA 0.368 4.688 4.320 -0.000 0.000 0.213 193 A C 1.075 178.659 177.584 -0.001 0.000 1.192 193 A CA 0.069 52.103 52.037 -0.005 0.000 0.851 193 A CB -0.089 18.898 19.000 -0.021 0.000 0.881 193 A HN 0.498 nan 8.150 nan 0.000 0.494 194 M N -0.041 119.562 119.600 0.005 0.000 2.513 194 M HA 0.300 4.780 4.480 -0.000 0.000 0.291 194 M C -0.341 175.982 176.300 0.039 0.000 1.190 194 M CA -0.837 54.475 55.300 0.019 0.000 0.960 194 M CB 0.277 32.894 32.600 0.027 0.000 1.517 194 M HN 0.034 nan 8.290 nan 0.000 0.499 195 N N 0.350 119.072 118.700 0.036 0.000 2.513 195 N HA 0.233 4.973 4.740 -0.000 0.000 0.274 195 N C 0.560 176.098 175.510 0.047 0.000 1.189 195 N CA 0.023 53.094 53.050 0.034 0.000 0.975 195 N CB 1.163 39.664 38.487 0.023 0.000 1.157 195 N HN 0.786 nan 8.380 nan 0.000 0.465 196 A N 1.240 124.083 122.820 0.038 0.000 1.986 196 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 196 A C 2.077 179.675 177.584 0.024 0.000 1.171 196 A CA 1.474 53.533 52.037 0.036 0.000 0.640 196 A CB -0.651 18.363 19.000 0.023 0.000 0.811 196 A HN 0.500 nan 8.150 nan 0.000 0.451 197 V N 0.126 120.052 119.914 0.019 0.000 2.490 197 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 197 V C 1.617 177.717 176.094 0.010 0.000 1.061 197 V CA 2.671 64.977 62.300 0.009 0.000 1.064 197 V CB -0.502 31.326 31.823 0.009 0.000 0.670 197 V HN 0.577 nan 8.190 nan 0.000 0.461 198 D N -1.833 118.585 120.400 0.031 0.000 2.305 198 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 198 D C 0.493 176.843 176.300 0.083 0.000 0.974 198 D CA 0.666 54.694 54.000 0.047 0.000 0.871 198 D CB 0.313 41.147 40.800 0.055 0.000 0.947 198 D HN 0.684 nan 8.370 nan 0.000 0.516 199 H N -1.870 117.180 119.070 -0.033 0.000 3.085 199 H HA 0.195 4.751 4.556 -0.000 0.000 0.356 199 H C -2.193 173.097 175.328 -0.063 0.000 1.178 199 H CA -1.065 54.943 56.048 -0.067 0.000 1.214 199 H CB 2.271 31.997 29.762 -0.060 0.000 1.881 199 H HN -0.338 nan 8.280 nan 0.000 0.538 200 P HA -0.146 nan 4.420 nan 0.000 0.218 200 P C 0.526 177.914 177.300 0.148 0.000 1.146 200 P CA 1.548 64.504 63.100 -0.240 0.000 0.820 200 P CB 0.088 31.488 31.700 -0.499 0.000 0.778 201 F N -1.914 118.176 119.950 0.233 0.000 2.727 201 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 201 F C 1.707 177.545 175.800 0.063 0.000 1.097 201 F CA -0.870 57.221 58.000 0.151 0.000 1.330 201 F CB 0.080 39.189 39.000 0.182 0.000 1.084 201 F HN -0.129 nan 8.300 nan 0.000 0.578 202 G N 0.478 109.434 108.800 0.261 0.000 2.539 202 G HA2 0.464 4.424 3.960 -0.000 0.000 0.258 202 G HA3 0.464 4.424 3.960 -0.000 0.000 0.258 202 G C 0.202 175.139 174.900 0.062 0.000 1.202 202 G CA 0.479 45.657 45.100 0.130 0.000 0.851 202 G HN 0.455 nan 8.290 nan 0.000 0.556 203 G N -1.130 107.692 108.800 0.037 0.000 2.447 203 G HA2 0.564 4.524 3.960 -0.000 0.000 0.220 203 G HA3 0.564 4.524 3.960 -0.000 0.000 0.220 203 G C 0.512 175.422 174.900 0.017 0.000 1.261 203 G CA 0.445 45.558 45.100 0.022 0.000 1.000 203 G HN 2.867 nan 8.290 nan 0.000 0.515 204 G N -2.027 106.791 108.800 0.030 0.000 2.846 204 G HA2 0.403 4.363 3.960 -0.000 0.000 0.660 204 G HA3 0.403 4.363 3.960 -0.000 0.000 0.660 204 G C 1.296 176.243 174.900 0.078 0.000 1.464 204 G CA 0.911 46.056 45.100 0.075 0.000 0.891 204 G HN 2.428 nan 8.290 nan 0.000 0.552 205 G N -0.303 108.551 108.800 0.089 0.000 2.880 205 G HA2 0.466 4.426 3.960 -0.000 0.000 0.209 205 G HA3 0.466 4.426 3.960 -0.000 0.000 0.209 205 G C 0.728 175.661 174.900 0.056 0.000 1.157 205 G CA 1.272 46.406 45.100 0.056 0.000 0.779 205 G HN 1.242 nan 8.290 nan 0.000 0.539 206 R N -0.996 119.562 120.500 0.096 0.000 2.734 206 R HA 0.450 4.790 4.340 -0.000 0.000 0.271 206 R C -1.464 174.941 176.300 0.176 0.000 1.021 206 R CA -0.886 55.266 56.100 0.087 0.000 0.893 206 R CB 0.878 31.195 30.300 0.028 0.000 1.244 206 R HN -0.006 nan 8.270 nan 0.000 0.464 207 Q N 1.481 121.354 119.800 0.122 0.000 2.314 207 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 207 Q C -1.044 175.066 176.000 0.183 0.000 0.975 207 Q CA -0.108 55.767 55.803 0.119 0.000 0.933 207 Q CB 0.832 29.601 28.738 0.052 0.000 1.195 207 Q HN 0.775 nan 8.270 nan 0.000 0.426 208 H N -0.147 118.898 119.070 -0.042 0.000 3.060 208 H HA 0.436 4.992 4.556 -0.000 0.000 0.330 208 H C -3.040 172.209 175.328 -0.132 0.000 1.305 208 H CA -2.085 53.912 56.048 -0.086 0.000 1.209 208 H CB 0.760 30.481 29.762 -0.069 0.000 1.913 208 H HN 0.294 nan 8.280 nan 0.000 0.534 209 P HA 0.086 nan 4.420 nan 0.000 0.275 209 P C 0.757 177.799 177.300 -0.430 0.000 1.228 209 P CA 0.266 62.999 63.100 -0.612 0.000 0.786 209 P CB 1.505 32.587 31.700 -1.030 0.000 0.927 210 G N 2.832 111.481 108.800 -0.252 0.000 2.404 210 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 210 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 210 G C 0.598 175.468 174.900 -0.049 0.000 1.174 210 G CA 0.699 45.720 45.100 -0.132 0.000 0.780 210 G HN 0.482 nan 8.290 nan 0.000 0.537 211 K N -0.183 120.215 120.400 -0.004 0.000 2.246 211 K HA 0.406 4.726 4.320 -0.000 0.000 0.239 211 K C -2.590 174.004 176.600 -0.010 0.000 1.089 211 K CA -1.832 54.468 56.287 0.022 0.000 0.892 211 K CB 1.096 33.639 32.500 0.073 0.000 1.334 211 K HN -0.094 nan 8.250 nan 0.000 0.507 212 P HA 0.086 nan 4.420 nan 0.000 0.272 212 P C -0.577 176.763 177.300 0.066 0.000 1.223 212 P CA -0.039 63.069 63.100 0.012 0.000 0.784 212 P CB 0.786 32.502 31.700 0.026 0.000 0.923 213 K N 0.172 120.602 120.400 0.050 0.000 2.217 213 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 213 K C 0.608 177.316 176.600 0.180 0.000 1.051 213 K CA 0.682 57.079 56.287 0.183 0.000 0.952 213 K CB -0.096 32.473 32.500 0.115 0.000 0.736 213 K HN 0.360 nan 8.250 nan 0.000 0.453 214 S N 1.935 117.696 115.700 0.102 0.000 2.437 214 S HA 0.095 4.565 4.470 -0.000 0.000 0.304 214 S C -0.161 174.481 174.600 0.070 0.000 1.167 214 S CA -0.372 57.874 58.200 0.077 0.000 1.106 214 S CB -0.045 63.186 63.200 0.050 0.000 1.099 214 S HN 0.105 nan 8.310 nan 0.000 0.524 215 I N 3.206 123.816 120.570 0.066 0.000 2.499 215 I HA 0.316 4.486 4.170 -0.000 0.000 0.296 215 I C 0.566 176.698 176.117 0.025 0.000 0.992 215 I CA -0.090 61.236 61.300 0.042 0.000 1.297 215 I CB 1.542 39.558 38.000 0.026 0.000 1.410 215 I HN 0.513 nan 8.210 nan 0.000 0.507 216 S N 5.950 121.660 115.700 0.016 0.000 2.572 216 S HA 0.154 4.624 4.470 -0.000 0.000 0.279 216 S C 1.416 176.019 174.600 0.004 0.000 1.341 216 S CA -0.136 58.070 58.200 0.010 0.000 1.043 216 S CB 0.556 63.760 63.200 0.006 0.000 0.887 216 S HN 0.690 nan 8.310 nan 0.000 0.516 217 R N 2.247 122.749 120.500 0.004 0.000 2.120 217 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 217 R C 1.126 177.423 176.300 -0.004 0.000 1.123 217 R CA 1.276 57.377 56.100 0.001 0.000 0.975 217 R CB -0.766 29.535 30.300 0.003 0.000 0.866 217 R HN 0.691 nan 8.270 nan 0.000 0.446 218 N N 0.739 119.437 118.700 -0.004 0.000 2.571 218 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 218 N C 0.266 175.769 175.510 -0.012 0.000 1.154 218 N CA 0.344 53.390 53.050 -0.007 0.000 0.907 218 N CB -0.051 38.433 38.487 -0.005 0.000 0.977 218 N HN 0.103 nan 8.380 nan 0.000 0.449 219 A N 2.816 125.628 122.820 -0.014 0.000 2.511 219 A HA 0.190 4.510 4.320 -0.000 0.000 0.242 219 A C -1.832 175.733 177.584 -0.030 0.000 1.069 219 A CA -0.766 51.257 52.037 -0.023 0.000 0.763 219 A CB -0.129 18.856 19.000 -0.026 0.000 1.001 219 A HN 0.052 nan 8.150 nan 0.000 0.498 220 P HA 0.246 nan 4.420 nan 0.000 0.274 220 P C -2.803 174.465 177.300 -0.054 0.000 1.231 220 P CA -1.503 61.573 63.100 -0.040 0.000 0.790 220 P CB 0.240 31.917 31.700 -0.039 0.000 0.951 221 P HA 0.060 nan 4.420 nan 0.000 0.267 221 P C 0.828 178.082 177.300 -0.078 0.000 1.205 221 P CA 0.885 63.947 63.100 -0.064 0.000 0.765 221 P CB 0.247 31.913 31.700 -0.056 0.000 0.828 222 G N 3.528 112.266 108.800 -0.102 0.000 2.352 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G C 1.087 175.888 174.900 -0.165 0.000 1.004 222 G CA 0.162 45.188 45.100 -0.123 0.000 0.648 222 G HN 0.603 nan 8.290 nan 0.000 0.491 223 R N 0.791 121.207 120.500 -0.140 0.000 2.316 223 R HA 0.289 4.629 4.340 -0.000 0.000 0.201 223 R C 0.936 177.143 176.300 -0.154 0.000 0.888 223 R CA 0.372 56.380 56.100 -0.154 0.000 1.041 223 R CB 0.113 30.355 30.300 -0.097 0.000 1.115 223 R HN 0.149 nan 8.270 nan 0.000 0.559 224 K N 2.321 122.649 120.400 -0.120 0.000 2.228 224 K HA 0.134 4.454 4.320 -0.000 0.000 0.284 224 K C -0.859 175.673 176.600 -0.115 0.000 1.088 224 K CA -0.175 56.057 56.287 -0.092 0.000 0.941 224 K CB 0.467 32.933 32.500 -0.057 0.000 1.158 224 K HN 0.086 nan 8.250 nan 0.000 0.438 225 V N 0.086 119.913 119.914 -0.144 0.000 3.202 225 V HA 0.837 4.957 4.120 -0.000 0.000 0.306 225 V C 0.387 176.444 176.094 -0.062 0.000 1.283 225 V CA -0.160 62.047 62.300 -0.155 0.000 1.065 225 V CB 0.908 32.517 31.823 -0.357 0.000 1.079 225 V HN 0.872 nan 8.190 nan 0.000 0.448 226 G N 1.095 109.920 108.800 0.041 0.000 2.514 226 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.265 226 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.265 226 G C -0.662 174.328 174.900 0.151 0.000 1.150 226 G CA 0.447 45.697 45.100 0.249 0.000 0.959 226 G HN 1.183 nan 8.290 nan 0.000 0.556 227 D N 1.836 122.327 120.400 0.151 0.000 2.422 227 D HA 0.438 5.078 4.640 -0.000 0.000 0.227 227 D C 0.763 177.104 176.300 0.068 0.000 1.190 227 D CA -0.006 54.050 54.000 0.094 0.000 0.905 227 D CB 0.179 41.029 40.800 0.084 0.000 1.034 227 D HN 0.535 nan 8.370 nan 0.000 0.507 228 I N 1.463 122.063 120.570 0.050 0.000 2.581 228 I HA 0.020 4.190 4.170 -0.000 0.000 0.285 228 I C 1.283 177.417 176.117 0.028 0.000 1.129 228 I CA -0.233 61.087 61.300 0.032 0.000 1.397 228 I CB 0.298 38.311 38.000 0.022 0.000 1.399 228 I HN 0.417 nan 8.210 nan 0.000 0.537 229 A N 4.584 127.419 122.820 0.025 0.000 2.744 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.300 229 A C 0.955 178.553 177.584 0.023 0.000 1.512 229 A CA 0.876 52.925 52.037 0.021 0.000 0.851 229 A CB -2.223 16.786 19.000 0.015 0.000 0.987 229 A HN 0.973 nan 8.150 nan 0.000 0.507 230 S N -0.872 114.845 115.700 0.028 0.000 2.575 230 S HA 0.212 4.682 4.470 -0.000 0.000 0.295 230 S C 0.841 175.455 174.600 0.022 0.000 1.267 230 S CA 0.481 58.697 58.200 0.027 0.000 1.074 230 S CB 0.737 63.957 63.200 0.033 0.000 0.829 230 S HN 0.531 nan 8.310 nan 0.000 0.497 231 K N 2.350 122.761 120.400 0.019 0.000 2.366 231 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 231 K C 0.856 177.465 176.600 0.015 0.000 1.044 231 K CA 0.654 56.950 56.287 0.015 0.000 0.973 231 K CB -0.132 32.376 32.500 0.012 0.000 0.767 231 K HN 0.901 nan 8.250 nan 0.000 0.475 232 R N -1.057 119.453 120.500 0.017 0.000 2.829 232 R HA 0.212 4.552 4.340 -0.000 0.000 0.283 232 R C -1.346 174.966 176.300 0.020 0.000 1.013 232 R CA -0.892 55.218 56.100 0.017 0.000 0.848 232 R CB 0.725 31.033 30.300 0.014 0.000 1.291 232 R HN -0.034 nan 8.270 nan 0.000 0.496 233 T N -2.147 112.418 114.554 0.019 0.000 2.841 233 T HA 0.820 5.170 4.350 -0.000 0.000 0.296 233 T C 0.483 175.193 174.700 0.017 0.000 1.166 233 T CA -0.278 61.834 62.100 0.021 0.000 1.007 233 T CB 1.411 70.293 68.868 0.023 0.000 1.253 233 T HN 1.767 nan 8.240 nan 0.000 0.511 234 G N 0.684 109.494 108.800 0.017 0.000 2.796 234 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.571 234 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.571 234 G C 0.141 175.050 174.900 0.014 0.000 1.370 234 G CA 0.074 45.183 45.100 0.015 0.000 0.856 234 G HN 0.927 nan 8.290 nan 0.000 0.538 235 R N 0.075 120.583 120.500 0.013 0.000 2.164 235 R HA 0.293 4.633 4.340 -0.000 0.000 0.198 235 R C 1.839 178.145 176.300 0.010 0.000 1.028 235 R CA 0.469 56.577 56.100 0.012 0.000 1.083 235 R CB -0.086 30.221 30.300 0.012 0.000 1.026 235 R HN 0.889 nan 8.270 nan 0.000 0.514 236 G N 0.446 109.251 108.800 0.009 0.000 2.651 236 G HA2 0.418 4.378 3.960 -0.000 0.000 0.260 236 G HA3 0.418 4.378 3.960 -0.000 0.000 0.260 236 G C 0.192 175.096 174.900 0.007 0.000 1.216 236 G CA 0.331 45.435 45.100 0.007 0.000 0.913 236 G HN 0.425 nan 8.290 nan 0.000 0.535 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.103 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925