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 1xfg_1_B DATA FIRST_RESID 1 DATA SEQUENCE CGIVGAIAQR DVAEILLEGL RRLEYRGYDS AGLAVVDAEG HMTRLRRLGK DATA SEQUENCE VQMLAQAAEE HPLHGGTGIA HTRWATHGEP SEVNAHPHVS EHIVVVHNGI DATA SEQUENCE IENHEPLREE LKARGYTFVS ETDTEVIAHL VNWELKQGGT LREAVLRAIP DATA SEQUENCE QLRGAYGTVI MDSRHPDTLL AARSGSPLVI GLGMGENFIA SDQLALLPVT DATA SEQUENCE RRFIFLEEGD IAEITRRSVN IFDKTGAEVK RQDIESNLQ 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.856 174.990 -0.223 0.000 1.270 1 C CA 0.000 58.916 59.018 -0.169 0.000 1.963 1 C CB 0.000 27.714 27.740 -0.044 0.000 2.134 2 G N 1.485 110.066 108.800 -0.365 0.000 2.461 2 G HA2 0.725 4.685 3.960 -0.000 0.000 0.323 2 G HA3 0.725 4.685 3.960 -0.000 0.000 0.323 2 G C -1.275 173.513 174.900 -0.187 0.000 1.229 2 G CA -0.157 44.791 45.100 -0.252 0.000 0.941 2 G HN 0.477 nan 8.290 nan 0.000 0.477 3 I N 1.420 121.968 120.570 -0.036 0.000 2.509 3 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 3 I C -0.631 175.512 176.117 0.044 0.000 1.020 3 I CA -1.006 60.333 61.300 0.066 0.000 1.088 3 I CB 2.494 40.572 38.000 0.130 0.000 1.267 3 I HN 0.121 nan 8.210 nan 0.000 0.430 4 V N 3.693 123.645 119.914 0.063 0.000 2.841 4 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 4 V C -0.039 176.115 176.094 0.100 0.000 1.090 4 V CA -0.514 61.830 62.300 0.073 0.000 0.930 4 V CB 1.930 33.783 31.823 0.049 0.000 1.014 4 V HN 0.932 nan 8.190 nan 0.000 0.425 5 G N 1.283 110.161 108.800 0.130 0.000 2.690 5 G HA2 0.958 4.918 3.960 -0.000 0.000 0.291 5 G HA3 0.958 4.918 3.960 -0.000 0.000 0.291 5 G C -1.388 173.613 174.900 0.168 0.000 1.403 5 G CA -0.194 44.980 45.100 0.123 0.000 0.864 5 G HN 1.354 nan 8.290 nan 0.000 0.480 6 A N -0.273 122.610 122.820 0.105 0.000 2.589 6 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 6 A C -1.679 175.855 177.584 -0.084 0.000 1.062 6 A CA -0.494 51.568 52.037 0.042 0.000 0.686 6 A CB 1.628 20.770 19.000 0.236 0.000 1.282 6 A HN 1.572 nan 8.150 nan 0.000 0.404 7 I N 1.094 121.514 120.570 -0.250 0.000 2.500 7 I HA 0.737 4.907 4.170 -0.000 0.000 0.286 7 I C -0.357 175.625 176.117 -0.224 0.000 1.063 7 I CA -0.064 61.136 61.300 -0.166 0.000 1.062 7 I CB 1.312 39.244 38.000 -0.114 0.000 1.223 7 I HN 1.224 nan 8.210 nan 0.000 0.435 8 A N 5.298 128.044 122.820 -0.123 0.000 2.583 8 A HA 0.409 4.729 4.320 -0.000 0.000 0.289 8 A C -0.124 177.440 177.584 -0.034 0.000 1.151 8 A CA -0.512 51.464 52.037 -0.103 0.000 0.695 8 A CB 1.848 20.817 19.000 -0.052 0.000 1.290 8 A HN 0.717 nan 8.150 nan 0.000 0.419 9 Q N -0.185 119.608 119.800 -0.013 0.000 2.165 9 Q HA 0.006 4.345 4.340 -0.000 0.000 0.197 9 Q C 0.885 176.903 176.000 0.029 0.000 0.952 9 Q CA 0.697 56.504 55.803 0.007 0.000 0.848 9 Q CB -0.061 28.681 28.738 0.006 0.000 0.931 9 Q HN 0.720 nan 8.270 nan 0.000 0.470 10 R N 1.110 121.636 120.500 0.043 0.000 2.679 10 R HA 0.170 4.510 4.340 -0.000 0.000 0.269 10 R C -0.649 175.698 176.300 0.078 0.000 1.076 10 R CA -0.523 55.615 56.100 0.063 0.000 1.160 10 R CB 0.195 30.539 30.300 0.072 0.000 1.054 10 R HN -0.098 nan 8.270 nan 0.000 0.507 11 D N 1.188 121.646 120.400 0.096 0.000 2.455 11 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 11 D C 0.978 177.333 176.300 0.092 0.000 1.138 11 D CA 0.056 54.119 54.000 0.106 0.000 0.877 11 D CB 1.450 42.331 40.800 0.135 0.000 1.187 11 D HN 0.524 nan 8.370 nan 0.000 0.451 12 V N 0.079 120.045 119.914 0.086 0.000 3.578 12 V HA 0.268 4.388 4.120 -0.000 0.000 0.290 12 V C 1.725 177.866 176.094 0.078 0.000 1.376 12 V CA 0.555 62.918 62.300 0.105 0.000 1.083 12 V CB 0.120 32.018 31.823 0.125 0.000 0.911 12 V HN 0.472 nan 8.190 nan 0.000 0.433 13 A N 0.940 123.787 122.820 0.046 0.000 1.908 13 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 13 A C 2.172 179.770 177.584 0.023 0.000 1.181 13 A CA 2.072 54.124 52.037 0.024 0.000 0.627 13 A CB -0.439 18.556 19.000 -0.009 0.000 0.818 13 A HN 0.568 nan 8.150 nan 0.000 0.445 14 E N -0.329 119.886 120.200 0.024 0.000 2.150 14 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 14 E C 1.980 178.591 176.600 0.019 0.000 0.985 14 E CA 0.965 57.376 56.400 0.018 0.000 0.814 14 E CB -0.283 29.428 29.700 0.020 0.000 0.752 14 E HN 0.746 nan 8.360 nan 0.000 0.466 15 I N 0.988 121.579 120.570 0.035 0.000 2.252 15 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 15 I C 2.430 178.560 176.117 0.022 0.000 1.102 15 I CA 0.818 62.130 61.300 0.021 0.000 1.385 15 I CB -0.217 37.820 38.000 0.063 0.000 1.064 15 I HN 0.052 nan 8.210 nan 0.000 0.414 16 L N 0.099 121.350 121.223 0.047 0.000 2.046 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 16 L C 2.505 179.381 176.870 0.010 0.000 1.077 16 L CA 1.297 56.160 54.840 0.040 0.000 0.747 16 L CB -0.507 41.580 42.059 0.047 0.000 0.896 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 L N -0.415 120.812 121.223 0.006 0.000 2.093 17 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 17 L C 2.629 179.491 176.870 -0.013 0.000 1.085 17 L CA 0.923 55.759 54.840 -0.007 0.000 0.755 17 L CB -0.334 41.725 42.059 -0.001 0.000 0.904 17 L HN 0.244 nan 8.230 nan 0.000 0.435 18 E N 0.554 120.748 120.200 -0.010 0.000 2.106 18 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 18 E C 2.112 178.700 176.600 -0.020 0.000 0.984 18 E CA 1.403 57.795 56.400 -0.014 0.000 0.806 18 E CB -0.371 29.319 29.700 -0.017 0.000 0.750 18 E HN 0.304 nan 8.360 nan 0.000 0.458 19 G N 0.804 109.590 108.800 -0.023 0.000 2.418 19 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 19 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 19 G C 1.596 176.472 174.900 -0.041 0.000 1.158 19 G CA 0.919 46.005 45.100 -0.025 0.000 0.771 19 G HN 0.308 nan 8.290 nan 0.000 0.545 20 L N -0.370 120.819 121.223 -0.058 0.000 2.093 20 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 20 L C 3.158 179.954 176.870 -0.123 0.000 1.085 20 L CA 0.823 55.592 54.840 -0.119 0.000 0.755 20 L CB -0.352 41.630 42.059 -0.128 0.000 0.904 20 L HN 0.178 nan 8.230 nan 0.000 0.435 21 R N -0.018 120.445 120.500 -0.062 0.000 2.127 21 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 21 R C 2.267 178.571 176.300 0.005 0.000 1.134 21 R CA 1.188 57.271 56.100 -0.028 0.000 0.975 21 R CB -0.224 30.075 30.300 -0.001 0.000 0.865 21 R HN 0.353 nan 8.270 nan 0.000 0.447 22 R N 0.120 120.628 120.500 0.013 0.000 2.276 22 R HA 0.029 4.369 4.340 -0.000 0.000 0.203 22 R C 1.553 177.937 176.300 0.140 0.000 1.017 22 R CA 0.623 56.767 56.100 0.073 0.000 1.010 22 R CB 0.142 30.470 30.300 0.046 0.000 0.900 22 R HN 0.207 nan 8.270 nan 0.000 0.469 23 L N -0.304 120.911 121.223 -0.012 0.000 2.640 23 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 23 L C 1.542 178.219 176.870 -0.323 0.000 1.123 23 L CA 0.143 54.890 54.840 -0.156 0.000 0.900 23 L CB 0.160 42.100 42.059 -0.198 0.000 1.146 23 L HN 0.123 nan 8.230 nan 0.000 0.484 24 E N 0.420 120.508 120.200 -0.185 0.000 2.051 24 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 24 E C 1.987 178.577 176.600 -0.017 0.000 0.991 24 E CA 1.791 58.095 56.400 -0.160 0.000 0.799 24 E CB -0.236 29.491 29.700 0.045 0.000 0.748 24 E HN 0.613 nan 8.360 nan 0.000 0.449 25 Y N 1.173 121.505 120.300 0.054 0.000 2.172 25 Y HA -0.292 4.258 4.550 -0.001 0.000 0.280 25 Y C 1.901 177.866 175.900 0.108 0.000 1.209 25 Y CA 1.434 59.577 58.100 0.072 0.000 1.171 25 Y CB -0.790 37.694 38.460 0.040 0.000 0.965 25 Y HN -0.138 nan 8.280 nan 0.000 0.520 26 R N 1.405 121.494 120.500 -0.683 0.000 2.159 26 R HA 0.118 4.458 4.340 -0.000 0.000 0.237 26 R C 1.127 177.499 176.300 0.119 0.000 1.131 26 R CA 0.810 56.706 56.100 -0.339 0.000 0.982 26 R CB -0.715 29.325 30.300 -0.433 0.000 0.868 26 R HN 0.675 nan 8.270 nan 0.000 0.453 27 G N -0.102 108.802 108.800 0.174 0.000 2.705 27 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 27 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 27 G C -0.964 174.121 174.900 0.309 0.000 1.285 27 G CA -0.395 44.846 45.100 0.236 0.000 0.800 27 G HN 0.366 nan 8.290 nan 0.000 0.611 28 Y N -2.298 117.818 120.300 -0.307 0.000 2.879 28 Y HA 0.518 5.068 4.550 -0.000 0.000 0.385 28 Y C 0.067 175.792 175.900 -0.291 0.000 1.153 28 Y CA -0.358 57.577 58.100 -0.274 0.000 1.245 28 Y CB -0.065 38.311 38.460 -0.140 0.000 1.472 28 Y HN 0.745 nan 8.280 nan 0.000 0.490 29 D N -0.027 120.228 120.400 -0.241 0.000 2.454 29 D HA 0.437 5.076 4.640 -0.000 0.000 0.214 29 D C -0.043 176.196 176.300 -0.101 0.000 1.088 29 D CA 0.730 54.569 54.000 -0.268 0.000 0.855 29 D CB 0.819 41.501 40.800 -0.196 0.000 1.025 29 D HN 0.754 nan 8.370 nan 0.000 0.502 30 S N -1.236 114.526 115.700 0.103 0.000 2.636 30 S HA 0.839 5.309 4.470 -0.000 0.000 0.268 30 S C -1.335 173.386 174.600 0.201 0.000 1.159 30 S CA -0.744 57.537 58.200 0.135 0.000 0.815 30 S CB 1.606 64.855 63.200 0.082 0.000 1.130 30 S HN 0.551 nan 8.310 nan 0.000 0.471 31 A N -0.669 122.230 122.820 0.131 0.000 2.612 31 A HA 1.004 5.324 4.320 -0.000 0.000 0.293 31 A C -0.310 177.312 177.584 0.062 0.000 1.075 31 A CA -0.298 51.784 52.037 0.075 0.000 0.680 31 A CB 1.086 20.110 19.000 0.041 0.000 1.279 31 A HN 2.193 nan 8.150 nan 0.000 0.411 32 G N -0.725 108.110 108.800 0.057 0.000 2.646 32 G HA2 0.770 4.729 3.960 -0.000 0.000 0.291 32 G HA3 0.770 4.729 3.960 -0.000 0.000 0.291 32 G C -1.308 173.612 174.900 0.034 0.000 1.445 32 G CA 0.116 45.237 45.100 0.035 0.000 0.814 32 G HN 2.020 nan 8.290 nan 0.000 0.495 33 L N -2.030 119.197 121.223 0.007 0.000 2.568 33 L HA 1.023 5.363 4.340 -0.000 0.000 0.257 33 L C -0.731 176.135 176.870 -0.006 0.000 1.024 33 L CA -1.301 53.547 54.840 0.012 0.000 0.854 33 L CB 1.995 44.061 42.059 0.011 0.000 1.460 33 L HN 1.389 nan 8.230 nan 0.000 0.409 34 A N 1.487 124.310 122.820 0.004 0.000 2.455 34 A HA 0.844 5.164 4.320 -0.000 0.000 0.300 34 A C -0.914 176.678 177.584 0.013 0.000 1.040 34 A CA -0.219 51.816 52.037 -0.003 0.000 0.697 34 A CB 1.927 20.922 19.000 -0.008 0.000 1.265 34 A HN 1.579 nan 8.150 nan 0.000 0.407 35 V N -0.371 119.552 119.914 0.016 0.000 2.962 35 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 35 V C -0.802 175.316 176.094 0.041 0.000 1.099 35 V CA -0.820 61.499 62.300 0.031 0.000 0.971 35 V CB 1.520 33.362 31.823 0.032 0.000 1.028 35 V HN 0.847 nan 8.190 nan 0.000 0.430 36 V N 3.168 123.110 119.914 0.046 0.000 2.588 36 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 36 V C -0.535 175.595 176.094 0.060 0.000 1.042 36 V CA -0.341 61.990 62.300 0.051 0.000 0.877 36 V CB 1.677 33.518 31.823 0.030 0.000 0.996 36 V HN 1.227 nan 8.190 nan 0.000 0.425 37 D N 3.866 124.316 120.400 0.084 0.000 2.506 37 D HA 0.467 5.107 4.640 -0.000 0.000 0.272 37 D C 1.174 177.497 176.300 0.037 0.000 1.214 37 D CA -0.039 54.013 54.000 0.087 0.000 1.067 37 D CB 1.255 42.145 40.800 0.150 0.000 1.117 37 D HN 0.500 nan 8.370 nan 0.000 0.578 38 A N -0.655 122.186 122.820 0.034 0.000 2.067 38 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 38 A C 1.593 179.155 177.584 -0.037 0.000 1.158 38 A CA 1.175 53.215 52.037 0.005 0.000 0.661 38 A CB -0.741 18.267 19.000 0.013 0.000 0.801 38 A HN 0.627 nan 8.150 nan 0.000 0.452 39 E N -1.450 118.704 120.200 -0.076 0.000 2.465 39 E HA 0.336 4.686 4.350 -0.000 0.000 0.191 39 E C 1.008 177.370 176.600 -0.396 0.000 1.053 39 E CA 0.457 56.725 56.400 -0.220 0.000 0.869 39 E CB 0.087 29.646 29.700 -0.235 0.000 0.977 39 E HN 0.656 nan 8.360 nan 0.000 0.483 40 G N 1.272 109.922 108.800 -0.250 0.000 2.136 40 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 40 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 40 G C -0.424 174.356 174.900 -0.200 0.000 0.989 40 G CA -0.171 44.802 45.100 -0.211 0.000 0.682 40 G HN 0.465 nan 8.290 nan 0.000 0.522 41 H N -0.213 118.864 119.070 0.012 0.000 2.668 41 H HA 0.569 5.125 4.556 -0.000 0.000 0.303 41 H C 0.593 175.934 175.328 0.023 0.000 1.074 41 H CA -0.257 55.802 56.048 0.019 0.000 1.406 41 H CB 1.044 30.823 29.762 0.028 0.000 1.442 41 H HN 0.206 nan 8.280 nan 0.000 0.482 42 M N 3.016 122.695 119.600 0.131 0.000 2.268 42 M HA 0.271 4.751 4.480 -0.000 0.000 0.344 42 M C -0.911 175.425 176.300 0.061 0.000 1.106 42 M CA -0.303 55.041 55.300 0.074 0.000 1.010 42 M CB 1.277 33.904 32.600 0.044 0.000 1.649 42 M HN 0.560 nan 8.290 nan 0.000 0.443 43 T N 5.305 119.882 114.554 0.039 0.000 2.792 43 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 43 T C -0.607 174.078 174.700 -0.024 0.000 0.990 43 T CA -0.604 61.499 62.100 0.006 0.000 0.960 43 T CB 1.584 70.454 68.868 0.004 0.000 0.939 43 T HN 0.690 nan 8.240 nan 0.000 0.439 44 R N 2.892 123.364 120.500 -0.047 0.000 2.599 44 R HA 0.730 5.069 4.340 -0.000 0.000 0.295 44 R C -1.883 174.360 176.300 -0.096 0.000 0.963 44 R CA -0.842 55.223 56.100 -0.058 0.000 0.883 44 R CB 0.881 31.151 30.300 -0.049 0.000 1.171 44 R HN 0.376 nan 8.270 nan 0.000 0.450 45 L N 3.912 125.078 121.223 -0.095 0.000 2.438 45 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 45 L C -1.120 175.712 176.870 -0.064 0.000 0.972 45 L CA -0.312 54.457 54.840 -0.117 0.000 0.831 45 L CB 1.894 43.859 42.059 -0.158 0.000 1.273 45 L HN 0.704 nan 8.230 nan 0.000 0.405 46 R N 4.115 124.586 120.500 -0.048 0.000 2.795 46 R HA 0.811 5.151 4.340 -0.000 0.000 0.275 46 R C -1.094 175.204 176.300 -0.002 0.000 0.981 46 R CA -1.163 54.926 56.100 -0.018 0.000 0.917 46 R CB 2.406 32.693 30.300 -0.021 0.000 1.202 46 R HN 0.320 nan 8.270 nan 0.000 0.469 47 R N 1.453 121.964 120.500 0.019 0.000 2.604 47 R HA 0.289 4.629 4.340 -0.000 0.000 0.281 47 R C -1.289 175.031 176.300 0.034 0.000 1.020 47 R CA -1.183 54.931 56.100 0.024 0.000 0.899 47 R CB 1.820 32.136 30.300 0.026 0.000 1.205 47 R HN 0.428 nan 8.270 nan 0.000 0.450 48 L N 2.002 123.239 121.223 0.022 0.000 2.410 48 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 48 L C 0.628 177.495 176.870 -0.005 0.000 1.144 48 L CA 1.478 56.325 54.840 0.011 0.000 0.863 48 L CB 0.435 42.495 42.059 0.003 0.000 1.140 48 L HN 0.909 nan 8.230 nan 0.000 0.463 49 G N 3.874 112.660 108.800 -0.025 0.000 2.270 49 G HA2 0.001 3.961 3.960 -0.000 0.000 0.268 49 G HA3 0.001 3.961 3.960 -0.000 0.000 0.268 49 G C -1.289 173.599 174.900 -0.020 0.000 1.312 49 G CA -0.860 44.209 45.100 -0.052 0.000 1.050 49 G HN 0.590 nan 8.290 nan 0.000 0.474 50 K N -0.161 120.241 120.400 0.002 0.000 2.090 50 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 50 K C 1.739 178.460 176.600 0.202 0.000 0.995 50 K CA -0.352 56.004 56.287 0.116 0.000 0.914 50 K CB 1.417 33.944 32.500 0.044 0.000 1.057 50 K HN 0.361 nan 8.250 nan 0.000 0.462 51 V N 1.237 121.315 119.914 0.274 0.000 2.469 51 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 51 V C 2.453 178.588 176.094 0.068 0.000 1.064 51 V CA 1.924 64.285 62.300 0.102 0.000 1.066 51 V CB -0.470 31.360 31.823 0.012 0.000 0.667 51 V HN 0.700 nan 8.190 nan 0.000 0.461 52 Q N -0.035 119.809 119.800 0.074 0.000 2.135 52 Q HA -0.241 4.098 4.340 -0.000 0.000 0.204 52 Q C 2.111 178.133 176.000 0.037 0.000 0.981 52 Q CA 2.264 58.094 55.803 0.046 0.000 0.856 52 Q CB -0.490 28.272 28.738 0.040 0.000 0.902 52 Q HN 0.637 nan 8.270 nan 0.000 0.425 53 M N -1.022 118.602 119.600 0.040 0.000 2.117 53 M HA -0.140 4.339 4.480 -0.000 0.000 0.262 53 M C 1.707 178.027 176.300 0.034 0.000 1.065 53 M CA 1.324 56.643 55.300 0.032 0.000 1.114 53 M CB -0.113 32.503 32.600 0.026 0.000 1.361 53 M HN 0.430 nan 8.290 nan 0.000 0.408 54 L N 0.692 121.937 121.223 0.037 0.000 2.046 54 L HA -0.048 4.291 4.340 -0.000 0.000 0.208 54 L C 2.433 179.317 176.870 0.024 0.000 1.077 54 L CA 2.204 57.060 54.840 0.027 0.000 0.747 54 L CB -0.984 41.091 42.059 0.026 0.000 0.896 54 L HN 0.313 nan 8.230 nan 0.000 0.432 55 A N -1.183 121.652 122.820 0.025 0.000 1.933 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 55 A C 2.197 179.798 177.584 0.028 0.000 1.175 55 A CA 1.806 53.856 52.037 0.022 0.000 0.628 55 A CB -0.541 18.471 19.000 0.019 0.000 0.814 55 A HN 0.663 nan 8.150 nan 0.000 0.444 56 Q N -0.767 119.052 119.800 0.031 0.000 2.119 56 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 56 Q C 2.414 178.445 176.000 0.051 0.000 0.972 56 Q CA 1.181 57.004 55.803 0.033 0.000 0.847 56 Q CB -0.351 28.404 28.738 0.027 0.000 0.903 56 Q HN 0.683 nan 8.270 nan 0.000 0.433 57 A N 1.127 123.985 122.820 0.063 0.000 1.933 57 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 57 A C 2.277 179.966 177.584 0.176 0.000 1.175 57 A CA 1.544 53.649 52.037 0.113 0.000 0.628 57 A CB -0.700 18.346 19.000 0.076 0.000 0.814 57 A HN 0.390 nan 8.150 nan 0.000 0.444 58 A N -0.439 122.435 122.820 0.090 0.000 1.969 58 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 58 A C 1.846 179.481 177.584 0.085 0.000 1.169 58 A CA 1.617 53.703 52.037 0.081 0.000 0.635 58 A CB -0.454 18.560 19.000 0.023 0.000 0.810 58 A HN 0.616 nan 8.150 nan 0.000 0.445 59 E N -0.084 120.151 120.200 0.058 0.000 2.204 59 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 59 E C 1.488 178.097 176.600 0.015 0.000 0.990 59 E CA 1.216 57.633 56.400 0.029 0.000 0.821 59 E CB -0.018 29.694 29.700 0.020 0.000 0.750 59 E HN 0.924 nan 8.360 nan 0.000 0.477 60 E N -1.094 119.116 120.200 0.017 0.000 2.394 60 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 60 E C 0.047 176.505 176.600 -0.236 0.000 1.044 60 E CA 0.148 56.494 56.400 -0.090 0.000 0.939 60 E CB 0.229 29.858 29.700 -0.120 0.000 1.089 60 E HN 0.322 nan 8.360 nan 0.000 0.456 61 H N -0.191 118.865 119.070 -0.024 0.000 3.124 61 H HA 0.206 4.761 4.556 -0.000 0.000 0.250 61 H C -2.384 172.902 175.328 -0.070 0.000 1.184 61 H CA -1.304 54.725 56.048 -0.031 0.000 1.013 61 H CB 0.411 30.157 29.762 -0.027 0.000 1.891 61 H HN 0.147 nan 8.280 nan 0.000 0.687 62 P HA -0.188 nan 4.420 nan 0.000 0.224 62 P C -0.629 176.463 177.300 -0.347 0.000 1.015 62 P CA 0.745 63.741 63.100 -0.173 0.000 0.910 62 P CB -0.263 31.362 31.700 -0.125 0.000 0.849 63 L N 4.971 126.053 121.223 -0.235 0.000 2.485 63 L HA 0.086 4.426 4.340 -0.000 0.000 0.279 63 L C 1.368 178.079 176.870 -0.264 0.000 1.124 63 L CA 0.327 55.066 54.840 -0.167 0.000 0.888 63 L CB -0.349 41.668 42.059 -0.070 0.000 1.217 63 L HN 0.379 nan 8.230 nan 0.000 0.464 64 H N 2.576 121.677 119.070 0.050 0.000 2.472 64 H HA 0.801 5.357 4.556 -0.000 0.000 0.335 64 H C 0.459 175.818 175.328 0.052 0.000 1.136 64 H CA -0.226 55.850 56.048 0.048 0.000 1.264 64 H CB 2.045 31.833 29.762 0.044 0.000 1.486 64 H HN 0.704 nan 8.280 nan 0.000 0.517 65 G N -0.343 108.562 108.800 0.175 0.000 2.307 65 G HA2 0.130 4.090 3.960 -0.000 0.000 0.348 65 G HA3 0.130 4.090 3.960 -0.000 0.000 0.348 65 G C 0.318 175.268 174.900 0.084 0.000 1.603 65 G CA -0.257 44.912 45.100 0.115 0.000 0.961 65 G HN 0.734 nan 8.290 nan 0.000 0.686 66 G N -0.664 108.173 108.800 0.062 0.000 3.126 66 G HA2 0.450 4.410 3.960 -0.000 0.000 0.224 66 G HA3 0.450 4.410 3.960 -0.000 0.000 0.224 66 G C 0.434 175.348 174.900 0.024 0.000 1.142 66 G CA 1.016 46.142 45.100 0.043 0.000 0.759 66 G HN 0.876 nan 8.290 nan 0.000 0.550 67 T N 0.116 114.688 114.554 0.029 0.000 2.824 67 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 67 T C -0.064 174.656 174.700 0.032 0.000 0.993 67 T CA -0.105 62.007 62.100 0.019 0.000 0.967 67 T CB 2.017 70.895 68.868 0.016 0.000 0.960 67 T HN 0.355 nan 8.240 nan 0.000 0.441 68 G N 1.814 110.636 108.800 0.037 0.000 2.646 68 G HA2 0.724 4.684 3.960 -0.000 0.000 0.291 68 G HA3 0.724 4.684 3.960 -0.000 0.000 0.291 68 G C -1.666 173.266 174.900 0.054 0.000 1.445 68 G CA -0.861 44.265 45.100 0.044 0.000 0.814 68 G HN 0.940 nan 8.290 nan 0.000 0.495 69 I N -2.472 118.129 120.570 0.052 0.000 2.894 69 I HA 0.956 5.125 4.170 -0.000 0.000 0.302 69 I C -0.379 175.778 176.117 0.067 0.000 1.188 69 I CA -1.434 59.905 61.300 0.066 0.000 1.014 69 I CB 2.209 40.247 38.000 0.064 0.000 1.242 69 I HN 1.090 nan 8.210 nan 0.000 0.430 70 A N 2.704 125.576 122.820 0.087 0.000 2.609 70 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 70 A C -1.752 175.917 177.584 0.143 0.000 1.096 70 A CA -0.436 51.653 52.037 0.086 0.000 0.684 70 A CB 1.860 20.887 19.000 0.045 0.000 1.282 70 A HN 1.018 nan 8.150 nan 0.000 0.412 71 H N 0.357 119.412 119.070 -0.025 0.000 3.085 71 H HA 0.578 5.133 4.556 -0.001 0.000 0.356 71 H C -1.430 173.830 175.328 -0.113 0.000 1.178 71 H CA 0.406 56.419 56.048 -0.058 0.000 1.214 71 H CB 2.094 31.841 29.762 -0.024 0.000 1.881 71 H HN 0.926 nan 8.280 nan 0.000 0.538 72 T N 2.030 116.233 114.554 -0.585 0.000 2.823 72 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 72 T C 0.047 174.310 174.700 -0.728 0.000 0.998 72 T CA -1.048 60.741 62.100 -0.519 0.000 0.994 72 T CB 2.219 70.699 68.868 -0.647 0.000 0.960 72 T HN 0.548 nan 8.240 nan 0.000 0.448 73 R N 2.000 122.361 120.500 -0.232 0.000 2.514 73 R HA 0.398 4.738 4.340 -0.000 0.000 0.301 73 R C -1.451 174.929 176.300 0.133 0.000 0.962 73 R CA -0.899 55.168 56.100 -0.054 0.000 0.882 73 R CB 1.033 31.395 30.300 0.104 0.000 1.143 73 R HN 0.777 nan 8.270 nan 0.000 0.452 74 W N 5.349 126.631 121.300 -0.032 0.000 2.322 74 W HA 0.447 5.106 4.660 -0.000 0.000 0.321 74 W C -1.026 175.511 176.519 0.031 0.000 0.991 74 W CA -1.211 56.139 57.345 0.008 0.000 1.448 74 W CB 0.751 30.204 29.460 -0.012 0.000 1.239 74 W HN 0.761 nan 8.180 nan 0.000 0.399 75 A N 3.629 126.633 122.820 0.306 0.000 2.567 75 A HA 0.259 4.579 4.320 -0.000 0.000 0.240 75 A C 1.166 178.935 177.584 0.309 0.000 1.053 75 A CA 1.311 53.504 52.037 0.261 0.000 0.755 75 A CB 0.285 19.375 19.000 0.151 0.000 0.978 75 A HN 0.752 nan 8.150 nan 0.000 0.507 76 T N -0.597 114.121 114.554 0.273 0.000 3.058 76 T HA 0.219 4.568 4.350 -0.000 0.000 0.247 76 T C 0.266 175.020 174.700 0.089 0.000 0.987 76 T CA 0.556 62.795 62.100 0.231 0.000 1.062 76 T CB -0.097 68.966 68.868 0.325 0.000 1.048 76 T HN 0.638 nan 8.240 nan 0.000 0.468 77 H N 1.163 120.265 119.070 0.052 0.000 2.792 77 H HA 0.672 5.228 4.556 -0.000 0.000 0.298 77 H C 0.422 175.765 175.328 0.025 0.000 1.042 77 H CA -0.034 56.010 56.048 -0.006 0.000 1.300 77 H CB 0.883 30.570 29.762 -0.126 0.000 1.431 77 H HN 0.837 nan 8.280 nan 0.000 0.496 78 G N 2.619 111.466 108.800 0.078 0.000 2.907 78 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.686 78 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.686 78 G C -0.236 174.714 174.900 0.084 0.000 1.115 78 G CA -0.649 44.501 45.100 0.083 0.000 0.760 78 G HN 0.771 nan 8.290 nan 0.000 0.620 79 E N 2.246 122.483 120.200 0.061 0.000 2.404 79 E HA 0.397 4.746 4.350 -0.000 0.000 0.261 79 E C -2.233 174.404 176.600 0.061 0.000 1.074 79 E CA -1.432 54.997 56.400 0.049 0.000 0.917 79 E CB 0.579 30.299 29.700 0.033 0.000 0.965 79 E HN 0.231 nan 8.360 nan 0.000 0.433 80 P HA -0.041 nan 4.420 nan 0.000 0.260 80 P C -0.952 176.369 177.300 0.036 0.000 1.185 80 P CA 0.564 63.685 63.100 0.036 0.000 0.763 80 P CB 0.564 32.256 31.700 -0.013 0.000 0.776 81 S N 0.661 116.395 115.700 0.057 0.000 2.595 81 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 81 S C 0.825 175.461 174.600 0.060 0.000 1.145 81 S CA -0.787 57.443 58.200 0.049 0.000 0.825 81 S CB 1.285 64.518 63.200 0.055 0.000 1.107 81 S HN 0.368 nan 8.310 nan 0.000 0.461 82 E N 0.324 120.551 120.200 0.045 0.000 2.110 82 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 82 E C 1.522 178.152 176.600 0.051 0.000 0.988 82 E CA 1.579 58.003 56.400 0.040 0.000 0.804 82 E CB -0.189 29.527 29.700 0.026 0.000 0.745 82 E HN 0.516 nan 8.360 nan 0.000 0.458 83 V N 1.748 121.703 119.914 0.068 0.000 2.490 83 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 83 V C 1.674 177.870 176.094 0.169 0.000 1.061 83 V CA 1.695 64.052 62.300 0.094 0.000 1.064 83 V CB -0.405 31.474 31.823 0.092 0.000 0.670 83 V HN 0.323 nan 8.190 nan 0.000 0.461 84 N N -0.181 118.629 118.700 0.183 0.000 2.373 84 N HA 0.179 4.918 4.740 -0.000 0.000 0.181 84 N C 0.738 176.459 175.510 0.352 0.000 1.082 84 N CA 0.626 53.854 53.050 0.297 0.000 0.885 84 N CB -0.035 38.581 38.487 0.215 0.000 0.977 84 N HN 0.461 nan 8.380 nan 0.000 0.462 85 A N 0.687 123.612 122.820 0.175 0.000 2.466 85 A HA 0.098 4.418 4.320 -0.000 0.000 0.238 85 A C 0.266 177.844 177.584 -0.011 0.000 1.074 85 A CA -0.005 52.125 52.037 0.155 0.000 0.774 85 A CB -0.012 19.035 19.000 0.079 0.000 1.015 85 A HN 0.330 nan 8.150 nan 0.000 0.498 86 H N 0.805 119.773 119.070 -0.170 0.000 2.490 86 H HA 0.245 4.801 4.556 -0.001 0.000 0.354 86 H C -2.114 173.086 175.328 -0.214 0.000 1.365 86 H CA -2.013 53.824 56.048 -0.353 0.000 1.413 86 H CB -0.128 29.349 29.762 -0.475 0.000 1.631 86 H HN 0.425 nan 8.280 nan 0.000 0.607 87 P HA -0.123 nan 4.420 nan 0.000 0.263 87 P C -0.533 176.551 177.300 -0.359 0.000 1.168 87 P CA 0.929 63.943 63.100 -0.143 0.000 0.759 87 P CB 0.384 32.044 31.700 -0.067 0.000 0.782 88 H N 0.426 119.383 119.070 -0.188 0.000 2.483 88 H HA 0.448 5.004 4.556 -0.001 0.000 0.338 88 H C 0.250 175.450 175.328 -0.213 0.000 1.152 88 H CA -0.500 55.416 56.048 -0.221 0.000 1.264 88 H CB 1.452 31.020 29.762 -0.323 0.000 1.510 88 H HN 0.203 nan 8.280 nan 0.000 0.530 89 V N -0.667 119.195 119.914 -0.087 0.000 3.001 89 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 89 V C -0.041 175.919 176.094 -0.223 0.000 1.099 89 V CA -0.846 61.374 62.300 -0.133 0.000 0.989 89 V CB 2.110 33.887 31.823 -0.076 0.000 1.040 89 V HN 0.672 nan 8.190 nan 0.000 0.434 90 S N 1.272 116.850 115.700 -0.204 0.000 2.381 90 S HA 0.429 4.899 4.470 -0.000 0.000 0.193 90 S C 0.047 174.564 174.600 -0.139 0.000 1.287 90 S CA 0.250 58.374 58.200 -0.128 0.000 1.199 90 S CB -0.380 62.707 63.200 -0.189 0.000 1.214 90 S HN 1.176 nan 8.310 nan 0.000 0.444 91 E N 2.182 122.352 120.200 -0.051 0.000 3.296 91 E HA -0.338 4.012 4.350 -0.000 0.000 0.422 91 E C 0.290 176.843 176.600 -0.077 0.000 1.557 91 E CA 2.090 58.471 56.400 -0.032 0.000 1.302 91 E CB -1.231 28.492 29.700 0.038 0.000 1.497 91 E HN 0.947 nan 8.360 nan 0.000 0.467 92 H N 0.832 119.905 119.070 0.006 0.000 2.548 92 H HA 0.199 4.755 4.556 -0.000 0.000 0.268 92 H C 0.899 176.214 175.328 -0.022 0.000 0.975 92 H CA 0.346 56.381 56.048 -0.022 0.000 1.195 92 H CB 0.101 29.833 29.762 -0.049 0.000 1.397 92 H HN 0.099 nan 8.280 nan 0.000 0.572 93 I N 3.009 123.383 120.570 -0.327 0.000 2.371 93 I HA 0.129 4.298 4.170 -0.000 0.000 0.290 93 I C 0.023 176.065 176.117 -0.125 0.000 1.028 93 I CA -0.671 60.524 61.300 -0.175 0.000 1.345 93 I CB 1.474 39.339 38.000 -0.225 0.000 1.407 93 I HN -0.112 nan 8.210 nan 0.000 0.501 94 V N 7.312 127.185 119.914 -0.069 0.000 2.588 94 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 94 V C -0.134 175.928 176.094 -0.052 0.000 1.042 94 V CA -0.682 61.580 62.300 -0.063 0.000 0.877 94 V CB 2.590 34.395 31.823 -0.031 0.000 0.996 94 V HN 0.442 nan 8.190 nan 0.000 0.425 95 V N 4.330 124.203 119.914 -0.068 0.000 2.841 95 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 95 V C -0.497 175.575 176.094 -0.037 0.000 1.090 95 V CA -0.713 61.557 62.300 -0.051 0.000 0.930 95 V CB 2.363 34.125 31.823 -0.102 0.000 1.014 95 V HN 0.811 nan 8.190 nan 0.000 0.425 96 V N 0.287 120.223 119.914 0.037 0.000 2.864 96 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 96 V C -0.717 175.509 176.094 0.221 0.000 1.073 96 V CA -0.465 61.894 62.300 0.098 0.000 0.956 96 V CB 1.889 33.792 31.823 0.134 0.000 1.023 96 V HN 1.105 nan 8.190 nan 0.000 0.435 97 H N 2.494 121.673 119.070 0.181 0.000 2.947 97 H HA 0.530 5.085 4.556 -0.000 0.000 0.354 97 H C -1.702 173.818 175.328 0.320 0.000 1.085 97 H CA -0.702 55.468 56.048 0.204 0.000 1.253 97 H CB 2.286 32.101 29.762 0.089 0.000 1.757 97 H HN 0.797 nan 8.280 nan 0.000 0.523 98 N N 1.918 120.645 118.700 0.045 0.000 2.361 98 N HA 0.510 5.250 4.740 -0.000 0.000 0.302 98 N C 0.356 175.727 175.510 -0.231 0.000 1.074 98 N CA 0.979 53.973 53.050 -0.092 0.000 0.850 98 N CB 1.978 40.489 38.487 0.040 0.000 1.228 98 N HN 1.080 nan 8.380 nan 0.000 0.491 99 G N 0.602 109.267 108.800 -0.225 0.000 2.512 99 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.210 99 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.210 99 G C -1.136 173.751 174.900 -0.023 0.000 1.295 99 G CA -0.680 44.396 45.100 -0.039 0.000 0.934 99 G HN 0.508 nan 8.290 nan 0.000 0.554 100 I N 0.329 121.023 120.570 0.207 0.000 2.569 100 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 100 I C -0.426 175.785 176.117 0.155 0.000 1.088 100 I CA -0.927 60.454 61.300 0.136 0.000 1.047 100 I CB 2.014 40.075 38.000 0.101 0.000 1.237 100 I HN 0.382 nan 8.210 nan 0.000 0.421 101 I N 6.071 126.639 120.570 -0.003 0.000 2.281 101 I HA 0.150 4.319 4.170 -0.000 0.000 0.293 101 I C 1.387 177.553 176.117 0.082 0.000 1.085 101 I CA -0.073 61.190 61.300 -0.061 0.000 1.257 101 I CB 0.570 38.440 38.000 -0.217 0.000 1.430 101 I HN 0.637 nan 8.210 nan 0.000 0.489 102 E N 4.273 124.538 120.200 0.108 0.000 2.118 102 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 102 E C 0.960 177.603 176.600 0.072 0.000 0.992 102 E CA 1.191 57.672 56.400 0.135 0.000 0.804 102 E CB 0.027 29.786 29.700 0.099 0.000 0.741 102 E HN 0.657 nan 8.360 nan 0.000 0.458 103 N N 1.127 119.835 118.700 0.014 0.000 2.451 103 N HA -0.060 4.680 4.740 -0.000 0.000 0.264 103 N C 1.077 176.513 175.510 -0.123 0.000 1.167 103 N CA -0.028 52.976 53.050 -0.077 0.000 0.898 103 N CB -0.706 37.753 38.487 -0.046 0.000 1.176 103 N HN 0.333 nan 8.380 nan 0.000 0.507 104 H N -0.255 118.774 119.070 -0.068 0.000 2.456 104 H HA 0.043 4.599 4.556 -0.000 0.000 0.296 104 H C 0.649 175.914 175.328 -0.105 0.000 1.079 104 H CA 0.742 56.734 56.048 -0.093 0.000 1.322 104 H CB 0.118 29.818 29.762 -0.103 0.000 1.388 104 H HN 0.310 nan 8.280 nan 0.000 0.538 105 E N 1.504 121.386 120.200 -0.529 0.000 2.007 105 E HA -0.089 4.260 4.350 -0.000 0.000 0.194 105 E C -0.269 176.206 176.600 -0.209 0.000 0.999 105 E CA 1.061 57.264 56.400 -0.328 0.000 0.811 105 E CB -0.877 28.623 29.700 -0.334 0.000 0.762 105 E HN 0.492 nan 8.360 nan 0.000 0.450 106 P HA -0.159 nan 4.420 nan 0.000 0.216 106 P C 1.715 178.945 177.300 -0.116 0.000 1.150 106 P CA 1.247 64.272 63.100 -0.127 0.000 0.837 106 P CB -0.108 31.530 31.700 -0.103 0.000 0.786 107 L N -0.716 120.442 121.223 -0.109 0.000 2.056 107 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 107 L C 3.126 179.942 176.870 -0.089 0.000 1.078 107 L CA 1.388 56.180 54.840 -0.079 0.000 0.749 107 L CB -0.675 41.355 42.059 -0.048 0.000 0.901 107 L HN -0.098 nan 8.230 nan 0.000 0.433 108 R N 0.071 120.467 120.500 -0.173 0.000 2.091 108 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 108 R C 2.219 178.317 176.300 -0.336 0.000 1.136 108 R CA 1.399 57.237 56.100 -0.437 0.000 0.959 108 R CB -0.023 29.880 30.300 -0.663 0.000 0.856 108 R HN 0.272 nan 8.270 nan 0.000 0.437 109 E N 0.956 121.019 120.200 -0.229 0.000 2.070 109 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 109 E C 1.843 178.378 176.600 -0.108 0.000 1.004 109 E CA 1.829 58.138 56.400 -0.151 0.000 0.805 109 E CB -0.212 29.412 29.700 -0.125 0.000 0.744 109 E HN 0.594 nan 8.360 nan 0.000 0.451 110 E N 0.608 120.743 120.200 -0.109 0.000 2.051 110 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 110 E C 2.419 178.939 176.600 -0.132 0.000 0.991 110 E CA 0.884 57.206 56.400 -0.130 0.000 0.799 110 E CB -0.315 29.293 29.700 -0.153 0.000 0.748 110 E HN 0.205 nan 8.360 nan 0.000 0.449 111 L N 0.983 122.175 121.223 -0.053 0.000 2.093 111 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 111 L C 2.445 179.424 176.870 0.182 0.000 1.085 111 L CA 1.084 55.951 54.840 0.045 0.000 0.755 111 L CB -0.292 41.829 42.059 0.103 0.000 0.904 111 L HN 0.024 nan 8.230 nan 0.000 0.435 112 K N 0.289 120.774 120.400 0.142 0.000 2.032 112 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 112 K C 2.260 178.866 176.600 0.010 0.000 1.048 112 K CA 1.479 57.825 56.287 0.098 0.000 0.927 112 K CB -0.318 32.191 32.500 0.015 0.000 0.712 112 K HN 0.293 nan 8.250 nan 0.000 0.441 113 A N 1.495 124.291 122.820 -0.039 0.000 1.978 113 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 113 A C 1.829 179.354 177.584 -0.097 0.000 1.170 113 A CA 1.369 53.364 52.037 -0.069 0.000 0.636 113 A CB -0.382 18.567 19.000 -0.085 0.000 0.810 113 A HN 0.255 nan 8.150 nan 0.000 0.448 114 R N -1.508 118.914 120.500 -0.130 0.000 2.307 114 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 114 R C 1.156 177.352 176.300 -0.173 0.000 1.000 114 R CA 0.563 56.541 56.100 -0.204 0.000 1.023 114 R CB -0.079 29.931 30.300 -0.483 0.000 0.908 114 R HN 0.716 nan 8.270 nan 0.000 0.473 115 G N -0.033 108.684 108.800 -0.138 0.000 2.154 115 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.186 115 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.186 115 G C -0.470 174.237 174.900 -0.321 0.000 1.000 115 G CA -0.659 44.317 45.100 -0.207 0.000 0.664 115 G HN 0.225 nan 8.290 nan 0.000 0.513 116 Y N 1.540 121.754 120.300 -0.142 0.000 2.313 116 Y HA 0.544 5.094 4.550 -0.000 0.000 0.332 116 Y C 1.088 176.855 175.900 -0.222 0.000 1.071 116 Y CA 0.048 57.956 58.100 -0.320 0.000 1.169 116 Y CB 1.431 39.521 38.460 -0.616 0.000 1.192 116 Y HN 0.049 nan 8.280 nan 0.000 0.487 117 T N 5.118 119.605 114.554 -0.113 0.000 2.743 117 T HA 0.316 4.666 4.350 -0.000 0.000 0.293 117 T C -0.614 174.089 174.700 0.004 0.000 0.945 117 T CA -0.530 61.585 62.100 0.026 0.000 1.030 117 T CB -0.149 68.731 68.868 0.021 0.000 0.912 117 T HN 0.177 nan 8.240 nan 0.000 0.483 118 F N 2.791 122.760 119.950 0.032 0.000 2.438 118 F HA 0.255 4.782 4.527 -0.000 0.000 0.356 118 F C 1.463 177.318 175.800 0.091 0.000 1.099 118 F CA -0.920 57.150 58.000 0.116 0.000 1.185 118 F CB 0.844 39.889 39.000 0.074 0.000 1.115 118 F HN 0.419 nan 8.300 nan 0.000 0.526 119 V N -0.390 119.641 119.914 0.195 0.000 3.471 119 V HA 0.145 4.265 4.120 -0.000 0.000 0.258 119 V C 0.669 176.849 176.094 0.142 0.000 1.192 119 V CA 0.733 63.119 62.300 0.143 0.000 1.116 119 V CB -0.335 31.553 31.823 0.108 0.000 0.792 119 V HN 0.604 nan 8.190 nan 0.000 0.459 120 S N 0.244 116.033 115.700 0.149 0.000 2.739 120 S HA 0.538 5.008 4.470 -0.000 0.000 0.306 120 S C 0.123 174.791 174.600 0.112 0.000 1.115 120 S CA -0.318 57.953 58.200 0.119 0.000 0.985 120 S CB 1.882 65.124 63.200 0.070 0.000 1.133 120 S HN 0.285 nan 8.310 nan 0.000 0.541 121 E N 0.810 121.062 120.200 0.086 0.000 2.444 121 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 121 E C 0.291 176.920 176.600 0.048 0.000 1.041 121 E CA -0.054 56.389 56.400 0.070 0.000 0.883 121 E CB 0.258 29.999 29.700 0.068 0.000 1.024 121 E HN 0.783 nan 8.360 nan 0.000 0.470 122 T N -1.325 113.226 114.554 -0.005 0.000 2.913 122 T HA 0.041 4.391 4.350 -0.000 0.000 0.287 122 T C 1.014 175.635 174.700 -0.132 0.000 1.008 122 T CA -0.677 61.397 62.100 -0.044 0.000 1.067 122 T CB 1.353 70.146 68.868 -0.125 0.000 0.996 122 T HN -0.003 nan 8.240 nan 0.000 0.513 123 D N 1.499 121.744 120.400 -0.259 0.000 2.144 123 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 123 D C 1.694 177.860 176.300 -0.223 0.000 0.978 123 D CA 1.266 55.048 54.000 -0.362 0.000 0.833 123 D CB -1.352 39.033 40.800 -0.691 0.000 0.961 123 D HN 0.609 nan 8.370 nan 0.000 0.470 124 T N 0.889 115.332 114.554 -0.184 0.000 2.721 124 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 124 T C 1.678 176.153 174.700 -0.374 0.000 1.038 124 T CA 1.779 63.721 62.100 -0.263 0.000 1.145 124 T CB -0.354 68.358 68.868 -0.261 0.000 0.858 124 T HN 0.426 nan 8.240 nan 0.000 0.459 125 E N 0.795 120.743 120.200 -0.421 0.000 2.268 125 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 125 E C 2.320 178.756 176.600 -0.275 0.000 0.995 125 E CA 0.995 57.127 56.400 -0.446 0.000 0.836 125 E CB -0.104 29.379 29.700 -0.363 0.000 0.763 125 E HN 0.531 nan 8.360 nan 0.000 0.491 126 V N -0.772 119.143 119.914 0.003 0.000 2.407 126 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 126 V C 2.120 178.142 176.094 -0.120 0.000 1.055 126 V CA 1.502 63.867 62.300 0.108 0.000 1.049 126 V CB -0.644 31.253 31.823 0.122 0.000 0.662 126 V HN 0.233 nan 8.190 nan 0.000 0.455 127 I N 1.408 121.837 120.570 -0.236 0.000 2.163 127 I HA -0.211 3.958 4.170 -0.000 0.000 0.243 127 I C 3.007 178.985 176.117 -0.233 0.000 1.085 127 I CA 1.897 63.044 61.300 -0.255 0.000 1.347 127 I CB -0.826 36.975 38.000 -0.331 0.000 1.044 127 I HN 0.418 nan 8.210 nan 0.000 0.408 128 A N 0.231 122.862 122.820 -0.315 0.000 1.873 128 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 128 A C 2.223 179.595 177.584 -0.353 0.000 1.186 128 A CA 1.565 53.395 52.037 -0.344 0.000 0.616 128 A CB -0.871 17.856 19.000 -0.454 0.000 0.823 128 A HN 0.404 nan 8.150 nan 0.000 0.442 129 H N -1.101 117.744 119.070 -0.375 0.000 2.389 129 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 129 H C 2.040 177.054 175.328 -0.524 0.000 1.081 129 H CA 1.631 57.305 56.048 -0.623 0.000 1.345 129 H CB -0.476 28.762 29.762 -0.873 0.000 1.393 129 H HN 0.413 nan 8.280 nan 0.000 0.520 130 L N 0.508 121.632 121.223 -0.166 0.000 2.056 130 L HA -0.099 4.240 4.340 -0.000 0.000 0.207 130 L C 2.287 179.178 176.870 0.035 0.000 1.078 130 L CA 1.061 55.880 54.840 -0.034 0.000 0.749 130 L CB -0.598 41.443 42.059 -0.029 0.000 0.901 130 L HN -0.046 nan 8.230 nan 0.000 0.433 131 V N 0.394 120.286 119.914 -0.036 0.000 2.427 131 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 131 V C 2.528 178.632 176.094 0.017 0.000 1.051 131 V CA 1.769 64.063 62.300 -0.010 0.000 1.048 131 V CB -1.044 30.756 31.823 -0.038 0.000 0.666 131 V HN 0.630 nan 8.190 nan 0.000 0.456 132 N N -0.339 118.356 118.700 -0.009 0.000 2.069 132 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 132 N C 1.944 177.572 175.510 0.197 0.000 1.031 132 N CA 2.109 55.195 53.050 0.060 0.000 0.852 132 N CB -0.241 38.280 38.487 0.057 0.000 1.018 132 N HN 0.751 nan 8.380 nan 0.000 0.423 133 W N 1.798 123.099 121.300 0.002 0.000 2.332 133 W HA -0.161 4.499 4.660 0.000 0.000 0.321 133 W C 1.654 178.214 176.519 0.070 0.000 1.219 133 W CA 1.097 58.498 57.345 0.094 0.000 1.277 133 W CB -0.122 29.342 29.460 0.007 0.000 1.161 133 W HN 0.075 nan 8.180 nan 0.000 0.476 134 E N 0.802 120.967 120.200 -0.058 0.000 2.097 134 E HA -0.255 4.094 4.350 -0.000 0.000 0.196 134 E C 2.017 178.516 176.600 -0.169 0.000 1.000 134 E CA 1.367 57.665 56.400 -0.171 0.000 0.804 134 E CB -0.975 28.713 29.700 -0.020 0.000 0.740 134 E HN 0.295 nan 8.360 nan 0.000 0.454 135 L N 1.428 122.611 121.223 -0.066 0.000 2.141 135 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 135 L C 1.996 178.826 176.870 -0.066 0.000 1.094 135 L CA 1.654 56.479 54.840 -0.025 0.000 0.763 135 L CB -0.311 41.794 42.059 0.077 0.000 0.908 135 L HN -0.057 nan 8.230 nan 0.000 0.437 136 K N -0.993 119.340 120.400 -0.113 0.000 2.209 136 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 136 K C 1.695 178.143 176.600 -0.254 0.000 1.048 136 K CA 0.944 57.134 56.287 -0.161 0.000 0.940 136 K CB 0.017 32.405 32.500 -0.187 0.000 0.729 136 K HN 0.353 nan 8.250 nan 0.000 0.451 137 Q N -0.218 119.372 119.800 -0.351 0.000 2.515 137 Q HA 0.090 4.430 4.340 -0.000 0.000 0.212 137 Q C 0.642 176.544 176.000 -0.164 0.000 0.970 137 Q CA 0.707 56.334 55.803 -0.293 0.000 0.941 137 Q CB 0.380 28.920 28.738 -0.330 0.000 0.998 137 Q HN 0.381 nan 8.270 nan 0.000 0.518 138 G N -1.178 107.546 108.800 -0.127 0.000 2.570 138 G HA2 0.352 4.312 3.960 -0.000 0.000 0.686 138 G HA3 0.352 4.312 3.960 -0.000 0.000 0.686 138 G C -0.074 174.782 174.900 -0.073 0.000 1.257 138 G CA -0.356 44.693 45.100 -0.085 0.000 0.846 138 G HN 0.748 nan 8.290 nan 0.000 0.627 139 G N -1.310 107.453 108.800 -0.062 0.000 2.566 139 G HA2 0.518 4.477 3.960 -0.000 0.000 0.599 139 G HA3 0.518 4.477 3.960 -0.000 0.000 0.599 139 G C 0.391 175.254 174.900 -0.061 0.000 1.292 139 G CA 0.555 45.617 45.100 -0.064 0.000 0.922 139 G HN 2.824 nan 8.290 nan 0.000 0.514 140 T N -1.484 113.026 114.554 -0.073 0.000 2.788 140 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 140 T C 1.758 176.431 174.700 -0.045 0.000 0.984 140 T CA 0.405 62.459 62.100 -0.075 0.000 0.972 140 T CB 1.274 70.087 68.868 -0.093 0.000 1.039 140 T HN 1.646 nan 8.240 nan 0.000 0.530 141 L N 0.300 121.512 121.223 -0.019 0.000 2.042 141 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 141 L C 2.893 179.751 176.870 -0.021 0.000 1.076 141 L CA 1.775 56.621 54.840 0.010 0.000 0.749 141 L CB -0.926 41.159 42.059 0.043 0.000 0.893 141 L HN 0.823 nan 8.230 nan 0.000 0.432 142 R N -0.401 120.068 120.500 -0.051 0.000 2.083 142 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 142 R C 2.166 178.396 176.300 -0.116 0.000 1.137 142 R CA 2.114 58.158 56.100 -0.093 0.000 0.951 142 R CB -0.265 29.938 30.300 -0.162 0.000 0.851 142 R HN 0.551 nan 8.270 nan 0.000 0.434 143 E N -0.250 119.880 120.200 -0.116 0.000 2.077 143 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 143 E C 1.991 178.550 176.600 -0.067 0.000 0.989 143 E CA 1.115 57.452 56.400 -0.106 0.000 0.800 143 E CB -0.129 29.513 29.700 -0.096 0.000 0.746 143 E HN 0.477 nan 8.360 nan 0.000 0.452 144 A N 0.977 123.767 122.820 -0.049 0.000 1.908 144 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 144 A C 2.500 180.075 177.584 -0.015 0.000 1.181 144 A CA 1.286 53.305 52.037 -0.031 0.000 0.627 144 A CB -0.686 18.304 19.000 -0.017 0.000 0.818 144 A HN 0.125 nan 8.150 nan 0.000 0.445 145 V N -0.002 119.905 119.914 -0.013 0.000 2.427 145 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 145 V C 2.518 178.617 176.094 0.008 0.000 1.051 145 V CA 1.761 64.064 62.300 0.004 0.000 1.048 145 V CB -0.713 31.118 31.823 0.013 0.000 0.666 145 V HN 0.563 nan 8.190 nan 0.000 0.456 146 L N -0.571 120.641 121.223 -0.018 0.000 2.127 146 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 146 L C 2.768 179.640 176.870 0.003 0.000 1.089 146 L CA 1.625 56.458 54.840 -0.013 0.000 0.757 146 L CB -0.483 41.541 42.059 -0.057 0.000 0.899 146 L HN 0.264 nan 8.230 nan 0.000 0.434 147 R N -0.567 119.931 120.500 -0.002 0.000 2.093 147 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 147 R C 2.422 178.742 176.300 0.033 0.000 1.101 147 R CA 1.052 57.161 56.100 0.014 0.000 0.979 147 R CB -0.333 29.971 30.300 0.006 0.000 0.877 147 R HN 0.317 nan 8.270 nan 0.000 0.441 148 A N 1.630 124.468 122.820 0.031 0.000 1.873 148 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 148 A C 2.071 179.675 177.584 0.035 0.000 1.186 148 A CA 1.021 53.078 52.037 0.033 0.000 0.616 148 A CB -0.325 18.684 19.000 0.016 0.000 0.823 148 A HN 0.061 nan 8.150 nan 0.000 0.442 149 I N 0.227 120.829 120.570 0.054 0.000 2.163 149 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 149 I C -0.529 175.651 176.117 0.104 0.000 1.085 149 I CA 1.555 62.915 61.300 0.100 0.000 1.347 149 I CB -2.347 35.732 38.000 0.131 0.000 1.044 149 I HN 0.189 nan 8.210 nan 0.000 0.408 150 P HA -0.141 nan 4.420 nan 0.000 0.222 150 P C 1.508 178.843 177.300 0.057 0.000 1.147 150 P CA 1.173 64.314 63.100 0.068 0.000 0.790 150 P CB -0.105 31.625 31.700 0.051 0.000 0.780 151 Q N -1.056 118.771 119.800 0.045 0.000 2.369 151 Q HA 0.028 4.367 4.340 -0.000 0.000 0.206 151 Q C 0.433 176.440 176.000 0.011 0.000 0.963 151 Q CA 0.378 56.197 55.803 0.027 0.000 0.894 151 Q CB -0.244 28.510 28.738 0.026 0.000 0.965 151 Q HN 0.322 nan 8.270 nan 0.000 0.475 152 L N 1.726 122.958 121.223 0.015 0.000 2.326 152 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 152 L C 0.126 177.043 176.870 0.079 0.000 1.092 152 L CA -0.552 54.271 54.840 -0.028 0.000 0.810 152 L CB 0.713 42.657 42.059 -0.193 0.000 1.153 152 L HN -0.026 nan 8.230 nan 0.000 0.439 153 R N 2.096 122.631 120.500 0.058 0.000 2.637 153 R HA 0.857 5.197 4.340 -0.000 0.000 0.291 153 R C -0.058 176.342 176.300 0.167 0.000 0.963 153 R CA -0.546 55.626 56.100 0.120 0.000 0.901 153 R CB 1.915 32.254 30.300 0.066 0.000 1.160 153 R HN 0.870 nan 8.270 nan 0.000 0.457 154 G N -0.019 108.918 108.800 0.228 0.000 2.346 154 G HA2 0.252 4.212 3.960 -0.000 0.000 0.294 154 G HA3 0.252 4.212 3.960 -0.000 0.000 0.294 154 G C -1.810 173.259 174.900 0.282 0.000 1.294 154 G CA -0.374 44.872 45.100 0.244 0.000 0.962 154 G HN 0.616 nan 8.290 nan 0.000 0.508 155 A N 0.346 123.305 122.820 0.232 0.000 2.277 155 A HA 0.892 5.211 4.320 -0.000 0.000 0.318 155 A C -0.543 177.165 177.584 0.207 0.000 1.339 155 A CA 0.043 52.150 52.037 0.117 0.000 0.875 155 A CB -0.147 18.890 19.000 0.061 0.000 1.158 155 A HN 2.152 nan 8.150 nan 0.000 0.514 156 Y N -0.317 120.047 120.300 0.106 0.000 2.670 156 Y HA 0.828 5.378 4.550 -0.000 0.000 0.334 156 Y C -0.117 175.870 175.900 0.145 0.000 1.185 156 Y CA -1.041 57.164 58.100 0.176 0.000 1.053 156 Y CB 0.880 39.530 38.460 0.318 0.000 1.298 156 Y HN 0.760 nan 8.280 nan 0.000 0.459 157 G N 0.210 109.223 108.800 0.354 0.000 2.662 157 G HA2 0.531 4.491 3.960 -0.000 0.000 0.302 157 G HA3 0.531 4.491 3.960 -0.000 0.000 0.302 157 G C -1.781 173.346 174.900 0.379 0.000 1.389 157 G CA -0.842 44.396 45.100 0.230 0.000 0.998 157 G HN 0.823 nan 8.290 nan 0.000 0.502 158 T N -0.083 114.657 114.554 0.309 0.000 2.923 158 T HA 0.619 4.969 4.350 -0.000 0.000 0.311 158 T C -1.312 173.488 174.700 0.166 0.000 1.183 158 T CA -0.311 61.946 62.100 0.261 0.000 1.020 158 T CB 1.865 70.870 68.868 0.228 0.000 1.165 158 T HN 0.583 nan 8.240 nan 0.000 0.482 159 V N 5.159 125.153 119.914 0.134 0.000 2.588 159 V HA 0.667 4.787 4.120 -0.000 0.000 0.304 159 V C -0.527 175.607 176.094 0.066 0.000 1.042 159 V CA -0.717 61.641 62.300 0.096 0.000 0.877 159 V CB 1.633 33.514 31.823 0.096 0.000 0.996 159 V HN 0.814 nan 8.190 nan 0.000 0.425 160 I N 5.469 126.069 120.570 0.051 0.000 2.608 160 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 160 I C -0.278 175.858 176.117 0.031 0.000 1.049 160 I CA -0.545 60.771 61.300 0.026 0.000 1.063 160 I CB 2.060 40.071 38.000 0.018 0.000 1.248 160 I HN 0.725 nan 8.210 nan 0.000 0.424 161 M N 2.560 122.174 119.600 0.023 0.000 2.631 161 M HA 0.648 5.128 4.480 -0.000 0.000 0.288 161 M C -1.916 174.409 176.300 0.043 0.000 1.260 161 M CA -0.694 54.628 55.300 0.036 0.000 0.842 161 M CB 2.577 35.197 32.600 0.033 0.000 1.743 161 M HN 0.322 nan 8.290 nan 0.000 0.461 162 D N 1.001 121.443 120.400 0.071 0.000 2.440 162 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 162 D C 0.660 176.991 176.300 0.051 0.000 1.084 162 D CA -0.217 53.845 54.000 0.105 0.000 0.843 162 D CB 1.810 42.708 40.800 0.164 0.000 1.097 162 D HN 0.774 nan 8.370 nan 0.000 0.531 163 S N 3.715 119.442 115.700 0.045 0.000 2.469 163 S HA -0.153 4.316 4.470 -0.000 0.000 0.238 163 S C 1.536 176.092 174.600 -0.074 0.000 0.998 163 S CA 0.554 58.756 58.200 0.004 0.000 0.957 163 S CB -0.079 63.135 63.200 0.022 0.000 0.764 163 S HN 0.511 nan 8.310 nan 0.000 0.514 164 R N 0.354 120.752 120.500 -0.171 0.000 2.193 164 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 164 R C 0.086 176.089 176.300 -0.496 0.000 1.055 164 R CA 0.979 56.837 56.100 -0.402 0.000 0.995 164 R CB -0.140 29.762 30.300 -0.664 0.000 0.893 164 R HN 0.644 nan 8.270 nan 0.000 0.459 165 H N 0.064 119.120 119.070 -0.023 0.000 2.448 165 H HA 0.156 4.712 4.556 0.000 0.000 0.237 165 H C -2.031 173.291 175.328 -0.011 0.000 1.391 165 H CA -1.833 54.201 56.048 -0.023 0.000 1.477 165 H CB 1.304 31.053 29.762 -0.022 0.000 1.520 165 H HN -0.010 nan 8.280 nan 0.000 0.502 166 P HA -0.044 nan 4.420 nan 0.000 0.253 166 P C 0.013 177.334 177.300 0.035 0.000 1.281 166 P CA 0.346 63.470 63.100 0.040 0.000 0.792 166 P CB 0.102 31.812 31.700 0.016 0.000 1.193 167 D N -2.095 118.333 120.400 0.047 0.000 2.339 167 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 167 D C 0.001 176.309 176.300 0.013 0.000 1.050 167 D CA 0.105 54.117 54.000 0.020 0.000 0.856 167 D CB -0.178 40.631 40.800 0.015 0.000 0.922 167 D HN -0.101 nan 8.370 nan 0.000 0.518 168 T N 0.044 114.615 114.554 0.028 0.000 2.933 168 T HA 0.486 4.835 4.350 -0.000 0.000 0.305 168 T C -0.895 173.824 174.700 0.031 0.000 1.092 168 T CA -0.722 61.393 62.100 0.024 0.000 1.008 168 T CB 1.886 70.770 68.868 0.026 0.000 1.102 168 T HN -0.010 nan 8.240 nan 0.000 0.469 169 L N 2.816 124.055 121.223 0.027 0.000 2.346 169 L HA 0.627 4.967 4.340 -0.000 0.000 0.274 169 L C -0.936 175.962 176.870 0.046 0.000 1.007 169 L CA -1.166 53.695 54.840 0.035 0.000 0.818 169 L CB 1.586 43.662 42.059 0.028 0.000 1.284 169 L HN 0.245 nan 8.230 nan 0.000 0.424 170 L N 2.131 123.385 121.223 0.052 0.000 2.334 170 L HA 0.826 5.166 4.340 -0.000 0.000 0.276 170 L C -0.231 176.682 176.870 0.072 0.000 1.014 170 L CA -0.278 54.600 54.840 0.063 0.000 0.815 170 L CB 1.804 43.894 42.059 0.052 0.000 1.268 170 L HN 0.769 nan 8.230 nan 0.000 0.428 171 A N 2.735 125.606 122.820 0.085 0.000 2.515 171 A HA 0.916 5.236 4.320 -0.000 0.000 0.298 171 A C -1.242 176.403 177.584 0.102 0.000 1.059 171 A CA -0.375 51.718 52.037 0.093 0.000 0.698 171 A CB 1.943 20.993 19.000 0.083 0.000 1.289 171 A HN 0.795 nan 8.150 nan 0.000 0.404 172 A N 1.378 124.267 122.820 0.116 0.000 2.398 172 A HA 0.781 5.101 4.320 -0.000 0.000 0.301 172 A C -0.469 177.154 177.584 0.065 0.000 1.041 172 A CA -0.563 51.537 52.037 0.105 0.000 0.711 172 A CB 1.126 20.217 19.000 0.152 0.000 1.240 172 A HN 0.991 nan 8.150 nan 0.000 0.420 173 R N 1.399 121.904 120.500 0.008 0.000 2.295 173 R HA 0.623 4.963 4.340 -0.000 0.000 0.324 173 R C -0.672 175.535 176.300 -0.155 0.000 0.968 173 R CA 0.090 56.160 56.100 -0.049 0.000 0.837 173 R CB 1.116 31.413 30.300 -0.004 0.000 1.133 173 R HN 0.662 nan 8.270 nan 0.000 0.450 174 S N 2.873 118.371 115.700 -0.336 0.000 2.593 174 S HA 0.338 4.808 4.470 -0.000 0.000 0.178 174 S C 0.118 174.463 174.600 -0.424 0.000 1.114 174 S CA 0.290 58.213 58.200 -0.462 0.000 1.199 174 S CB 0.403 63.077 63.200 -0.877 0.000 1.564 174 S HN 1.034 nan 8.310 nan 0.000 0.407 175 G N 0.760 109.439 108.800 -0.201 0.000 2.192 175 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.193 175 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.193 175 G C -0.054 174.812 174.900 -0.057 0.000 0.999 175 G CA 0.155 45.192 45.100 -0.104 0.000 0.659 175 G HN 1.032 nan 8.290 nan 0.000 0.503 176 S N 0.703 116.369 115.700 -0.057 0.000 2.540 176 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 176 S C -3.004 171.598 174.600 0.004 0.000 1.123 176 S CA -1.023 57.172 58.200 -0.009 0.000 0.907 176 S CB 2.330 65.546 63.200 0.027 0.000 1.081 176 S HN 0.066 nan 8.310 nan 0.000 0.476 177 P HA 0.513 nan 4.420 nan 0.000 0.275 177 P C -1.224 176.100 177.300 0.040 0.000 1.228 177 P CA -0.337 62.785 63.100 0.038 0.000 0.786 177 P CB 0.460 32.189 31.700 0.048 0.000 0.927 178 L N 1.591 122.841 121.223 0.044 0.000 2.472 178 L HA 0.667 5.007 4.340 -0.000 0.000 0.260 178 L C -0.898 175.968 176.870 -0.007 0.000 0.963 178 L CA -1.038 53.819 54.840 0.027 0.000 0.829 178 L CB 2.535 44.620 42.059 0.045 0.000 1.348 178 L HN 0.123 nan 8.230 nan 0.000 0.408 179 V N 3.568 123.439 119.914 -0.072 0.000 2.841 179 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 179 V C -0.948 175.105 176.094 -0.069 0.000 1.090 179 V CA -0.346 61.825 62.300 -0.214 0.000 0.930 179 V CB 2.464 33.940 31.823 -0.578 0.000 1.014 179 V HN 0.580 nan 8.190 nan 0.000 0.425 180 I N 5.267 125.821 120.570 -0.027 0.000 2.392 180 I HA 0.633 4.803 4.170 -0.000 0.000 0.295 180 I C 0.790 177.006 176.117 0.165 0.000 0.985 180 I CA -0.194 61.150 61.300 0.073 0.000 1.221 180 I CB 1.732 39.755 38.000 0.039 0.000 1.366 180 I HN 0.771 nan 8.210 nan 0.000 0.467 181 G N 6.733 115.664 108.800 0.218 0.000 2.372 181 G HA2 0.647 4.606 3.960 -0.000 0.000 0.323 181 G HA3 0.647 4.606 3.960 -0.000 0.000 0.323 181 G C -0.809 174.156 174.900 0.109 0.000 1.152 181 G CA -0.565 44.603 45.100 0.112 0.000 0.906 181 G HN 0.428 nan 8.290 nan 0.000 0.460 182 L N 2.556 123.749 121.223 -0.049 0.000 2.264 182 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 182 L C 1.037 177.929 176.870 0.036 0.000 1.044 182 L CA -0.497 54.336 54.840 -0.011 0.000 0.807 182 L CB 1.393 43.419 42.059 -0.055 0.000 1.192 182 L HN 0.639 nan 8.230 nan 0.000 0.425 183 G N 3.564 112.413 108.800 0.082 0.000 2.887 183 G HA2 0.584 4.544 3.960 -0.000 0.000 0.277 183 G HA3 0.584 4.544 3.960 -0.000 0.000 0.277 183 G C -0.440 174.482 174.900 0.036 0.000 1.346 183 G CA -0.806 44.370 45.100 0.127 0.000 1.058 183 G HN 0.341 nan 8.290 nan 0.000 0.535 184 M N 1.413 121.040 119.600 0.044 0.000 2.111 184 M HA 0.320 4.800 4.480 -0.000 0.000 0.351 184 M C 1.052 177.355 176.300 0.004 0.000 1.214 184 M CA 0.248 55.557 55.300 0.015 0.000 1.120 184 M CB 0.335 32.947 32.600 0.019 0.000 1.443 184 M HN 1.193 nan 8.290 nan 0.000 0.429 185 G N 3.079 111.868 108.800 -0.017 0.000 2.168 185 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 185 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 185 G C -0.208 174.655 174.900 -0.060 0.000 0.997 185 G CA 0.806 45.888 45.100 -0.030 0.000 0.708 185 G HN 0.799 nan 8.290 nan 0.000 0.520 186 E N -1.212 118.929 120.200 -0.099 0.000 2.390 186 E HA 0.666 5.015 4.350 -0.000 0.000 0.280 186 E C -1.257 175.115 176.600 -0.381 0.000 0.992 186 E CA -1.293 54.959 56.400 -0.247 0.000 0.790 186 E CB 1.146 30.694 29.700 -0.254 0.000 1.248 186 E HN 0.042 nan 8.360 nan 0.000 0.447 187 N N 0.444 118.778 118.700 -0.610 0.000 2.357 187 N HA 0.611 5.350 4.740 -0.000 0.000 0.284 187 N C -1.549 173.444 175.510 -0.861 0.000 1.236 187 N CA -0.408 52.326 53.050 -0.527 0.000 0.774 187 N CB 1.615 39.978 38.487 -0.206 0.000 1.534 187 N HN 0.362 nan 8.380 nan 0.000 0.478 188 F N 0.155 120.109 119.950 0.006 0.000 2.650 188 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 188 F C -0.209 175.611 175.800 0.034 0.000 1.091 188 F CA -0.837 57.177 58.000 0.024 0.000 0.962 188 F CB 1.891 40.910 39.000 0.031 0.000 1.363 188 F HN 0.198 nan 8.300 nan 0.000 0.482 189 I N 0.704 121.418 120.570 0.239 0.000 2.827 189 I HA 0.847 5.017 4.170 -0.000 0.000 0.298 189 I C -1.686 174.505 176.117 0.124 0.000 1.235 189 I CA -0.415 60.971 61.300 0.143 0.000 1.021 189 I CB 1.833 39.889 38.000 0.094 0.000 1.259 189 I HN 0.781 nan 8.210 nan 0.000 0.427 190 A N 3.108 125.971 122.820 0.072 0.000 2.602 190 A HA 0.551 4.870 4.320 -0.000 0.000 0.290 190 A C 0.035 177.627 177.584 0.012 0.000 1.114 190 A CA 0.089 52.151 52.037 0.042 0.000 0.683 190 A CB 1.293 20.308 19.000 0.025 0.000 1.281 190 A HN 0.825 nan 8.150 nan 0.000 0.416 191 S N -0.458 115.247 115.700 0.008 0.000 2.558 191 S HA 0.204 4.673 4.470 -0.000 0.000 0.217 191 S C 0.077 174.670 174.600 -0.012 0.000 0.975 191 S CA 0.908 59.110 58.200 0.003 0.000 0.912 191 S CB -0.053 63.148 63.200 0.002 0.000 0.776 191 S HN 0.733 nan 8.310 nan 0.000 0.526 192 D N 0.763 121.144 120.400 -0.032 0.000 2.977 192 D HA 0.080 4.719 4.640 -0.000 0.000 0.220 192 D C 0.726 176.959 176.300 -0.111 0.000 1.267 192 D CA -0.265 53.713 54.000 -0.037 0.000 0.884 192 D CB 1.808 42.617 40.800 0.015 0.000 1.667 192 D HN 0.242 nan 8.370 nan 0.000 0.536 193 Q N 2.537 122.195 119.800 -0.237 0.000 2.248 193 Q HA -0.143 4.197 4.340 -0.000 0.000 0.208 193 Q C 1.495 177.351 176.000 -0.240 0.000 0.984 193 Q CA 1.213 56.697 55.803 -0.532 0.000 0.875 193 Q CB -0.115 28.067 28.738 -0.928 0.000 0.910 193 Q HN 0.562 nan 8.270 nan 0.000 0.433 194 L N 0.744 121.908 121.223 -0.097 0.000 2.127 194 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 194 L C 2.683 179.557 176.870 0.006 0.000 1.089 194 L CA 0.908 55.736 54.840 -0.019 0.000 0.757 194 L CB -0.689 41.386 42.059 0.027 0.000 0.899 194 L HN 0.350 nan 8.230 nan 0.000 0.434 195 A N -0.057 122.763 122.820 0.001 0.000 2.019 195 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 195 A C 2.130 179.708 177.584 -0.010 0.000 1.164 195 A CA 1.294 53.331 52.037 0.000 0.000 0.644 195 A CB -0.382 18.615 19.000 -0.005 0.000 0.805 195 A HN 0.442 nan 8.150 nan 0.000 0.449 196 L N -0.942 120.295 121.223 0.023 0.000 2.590 196 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 196 L C 1.854 178.736 176.870 0.020 0.000 1.099 196 L CA -0.122 54.723 54.840 0.008 0.000 0.872 196 L CB -0.169 41.989 42.059 0.166 0.000 1.088 196 L HN 0.286 nan 8.230 nan 0.000 0.479 197 L N 0.780 122.059 121.223 0.094 0.000 2.089 197 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 197 L C -0.303 176.561 176.870 -0.010 0.000 1.079 197 L CA 1.553 56.443 54.840 0.084 0.000 0.758 197 L CB -1.716 40.389 42.059 0.076 0.000 0.891 197 L HN 0.275 nan 8.230 nan 0.000 0.433 198 P HA -0.116 nan 4.420 nan 0.000 0.225 198 P C 1.354 178.589 177.300 -0.109 0.000 1.148 198 P CA 1.147 64.208 63.100 -0.066 0.000 0.779 198 P CB 0.064 31.725 31.700 -0.066 0.000 0.780 199 V N -7.191 112.608 119.914 -0.191 0.000 3.562 199 V HA 0.346 4.466 4.120 -0.000 0.000 0.270 199 V C 0.575 176.537 176.094 -0.220 0.000 1.418 199 V CA 0.493 62.638 62.300 -0.258 0.000 1.033 199 V CB 0.362 31.859 31.823 -0.545 0.000 0.820 199 V HN 0.035 nan 8.190 nan 0.000 0.441 200 T N -0.080 114.346 114.554 -0.213 0.000 2.840 200 T HA 0.530 4.880 4.350 -0.000 0.000 0.317 200 T C -0.724 173.815 174.700 -0.268 0.000 1.401 200 T CA -0.471 61.501 62.100 -0.215 0.000 1.028 200 T CB 2.068 70.797 68.868 -0.232 0.000 1.317 200 T HN 0.122 nan 8.240 nan 0.000 0.495 201 R N 1.620 121.942 120.500 -0.297 0.000 2.565 201 R HA 0.339 4.679 4.340 -0.000 0.000 0.347 201 R C 0.272 176.300 176.300 -0.454 0.000 1.010 201 R CA -0.186 55.769 56.100 -0.241 0.000 1.126 201 R CB 0.266 30.542 30.300 -0.039 0.000 1.331 201 R HN 0.396 nan 8.270 nan 0.000 0.552 202 R N 0.406 120.483 120.500 -0.705 0.000 2.437 202 R HA 0.476 4.816 4.340 -0.000 0.000 0.310 202 R C -1.192 174.676 176.300 -0.721 0.000 0.955 202 R CA -0.415 55.401 56.100 -0.473 0.000 0.851 202 R CB 1.057 31.224 30.300 -0.221 0.000 1.161 202 R HN -0.197 nan 8.270 nan 0.000 0.446 203 F N 3.068 123.017 119.950 -0.001 0.000 2.576 203 F HA 0.539 5.066 4.527 0.000 0.000 0.313 203 F C 0.118 175.881 175.800 -0.061 0.000 1.078 203 F CA -0.774 57.167 58.000 -0.099 0.000 0.921 203 F CB 1.712 40.553 39.000 -0.265 0.000 1.232 203 F HN 0.212 nan 8.300 nan 0.000 0.459 204 I N 2.844 123.460 120.570 0.077 0.000 2.389 204 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 204 I C -1.127 174.972 176.117 -0.030 0.000 0.999 204 I CA -0.582 60.765 61.300 0.079 0.000 1.129 204 I CB 1.139 39.170 38.000 0.052 0.000 1.288 204 I HN 0.328 nan 8.210 nan 0.000 0.444 205 F N 6.298 126.299 119.950 0.084 0.000 2.438 205 F HA 0.329 4.856 4.527 -0.001 0.000 0.356 205 F C 0.515 176.334 175.800 0.032 0.000 1.099 205 F CA -0.269 57.758 58.000 0.046 0.000 1.185 205 F CB 0.513 39.524 39.000 0.020 0.000 1.115 205 F HN 0.177 nan 8.300 nan 0.000 0.526 206 L N 3.449 124.751 121.223 0.132 0.000 2.436 206 L HA 0.235 4.574 4.340 -0.000 0.000 0.265 206 L C 0.385 177.316 176.870 0.102 0.000 1.168 206 L CA -0.290 54.605 54.840 0.093 0.000 0.815 206 L CB 0.625 42.720 42.059 0.059 0.000 1.109 206 L HN 0.617 nan 8.230 nan 0.000 0.462 207 E N 0.577 120.816 120.200 0.066 0.000 2.232 207 E HA 0.180 4.530 4.350 -0.000 0.000 0.265 207 E C -0.830 175.785 176.600 0.024 0.000 1.001 207 E CA -0.890 55.538 56.400 0.046 0.000 0.870 207 E CB 1.297 31.018 29.700 0.035 0.000 1.175 207 E HN 0.365 nan 8.360 nan 0.000 0.407 208 E N -0.064 120.141 120.200 0.009 0.000 2.480 208 E HA 0.082 4.431 4.350 -0.000 0.000 0.258 208 E C 0.561 177.157 176.600 -0.008 0.000 0.984 208 E CA 1.442 57.835 56.400 -0.011 0.000 0.930 208 E CB 0.077 29.767 29.700 -0.016 0.000 0.936 208 E HN 0.678 nan 8.360 nan 0.000 0.466 209 G N 3.849 112.637 108.800 -0.020 0.000 2.175 209 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 209 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 209 G C -0.230 174.686 174.900 0.026 0.000 0.982 209 G CA 0.029 45.128 45.100 -0.002 0.000 0.641 209 G HN 0.614 nan 8.290 nan 0.000 0.527 210 D N 0.281 120.698 120.400 0.029 0.000 2.345 210 D HA 0.579 5.218 4.640 -0.000 0.000 0.247 210 D C 0.610 176.956 176.300 0.076 0.000 1.108 210 D CA 0.353 54.384 54.000 0.053 0.000 0.894 210 D CB 1.107 41.932 40.800 0.042 0.000 1.203 210 D HN 0.328 nan 8.370 nan 0.000 0.430 211 I N 1.224 121.867 120.570 0.123 0.000 2.466 211 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 211 I C -0.414 175.824 176.117 0.202 0.000 1.026 211 I CA -0.746 60.644 61.300 0.151 0.000 1.078 211 I CB 1.899 39.996 38.000 0.161 0.000 1.249 211 I HN 0.285 nan 8.210 nan 0.000 0.429 212 A N 5.324 128.238 122.820 0.156 0.000 2.331 212 A HA 0.585 4.905 4.320 -0.000 0.000 0.320 212 A C -0.717 176.962 177.584 0.159 0.000 1.138 212 A CA -0.522 51.605 52.037 0.150 0.000 0.790 212 A CB 1.277 20.325 19.000 0.080 0.000 1.206 212 A HN 0.735 nan 8.150 nan 0.000 0.470 213 E N 2.568 122.892 120.200 0.207 0.000 2.134 213 E HA 0.558 4.907 4.350 -0.000 0.000 0.278 213 E C -1.377 175.281 176.600 0.097 0.000 0.959 213 E CA -0.306 56.188 56.400 0.156 0.000 0.783 213 E CB 0.662 30.495 29.700 0.222 0.000 1.095 213 E HN 0.585 nan 8.360 nan 0.000 0.399 214 I N 4.143 124.746 120.570 0.055 0.000 2.406 214 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 214 I C 0.361 176.478 176.117 -0.000 0.000 0.999 214 I CA -0.453 60.858 61.300 0.019 0.000 1.124 214 I CB 1.941 39.944 38.000 0.006 0.000 1.289 214 I HN 0.543 nan 8.210 nan 0.000 0.441 215 T N 1.272 115.817 114.554 -0.015 0.000 2.762 215 T HA 0.465 4.815 4.350 -0.000 0.000 0.272 215 T C 0.990 175.653 174.700 -0.061 0.000 0.982 215 T CA -0.786 61.297 62.100 -0.028 0.000 1.013 215 T CB 1.440 70.300 68.868 -0.014 0.000 1.309 215 T HN 0.479 nan 8.240 nan 0.000 0.572 216 R N -0.281 120.181 120.500 -0.064 0.000 2.152 216 R HA 0.098 4.437 4.340 -0.000 0.000 0.232 216 R C 2.025 178.283 176.300 -0.071 0.000 1.117 216 R CA 0.954 57.001 56.100 -0.088 0.000 0.981 216 R CB -0.030 30.231 30.300 -0.065 0.000 0.870 216 R HN 0.418 nan 8.270 nan 0.000 0.451 217 R N -0.296 120.177 120.500 -0.046 0.000 2.446 217 R HA 0.147 4.487 4.340 -0.000 0.000 0.254 217 R C 0.069 176.353 176.300 -0.026 0.000 0.918 217 R CA 0.274 56.354 56.100 -0.034 0.000 1.069 217 R CB 1.297 31.584 30.300 -0.023 0.000 1.194 217 R HN 0.100 nan 8.270 nan 0.000 0.534 218 S N -0.972 114.713 115.700 -0.024 0.000 2.550 218 S HA 0.545 5.014 4.470 -0.000 0.000 0.270 218 S C -0.811 173.782 174.600 -0.011 0.000 1.145 218 S CA -0.745 57.447 58.200 -0.015 0.000 0.852 218 S CB 2.705 65.903 63.200 -0.002 0.000 1.119 218 S HN -0.159 nan 8.310 nan 0.000 0.465 219 V N 2.604 122.510 119.914 -0.014 0.000 2.483 219 V HA 0.595 4.715 4.120 -0.000 0.000 0.297 219 V C -1.274 174.801 176.094 -0.032 0.000 1.027 219 V CA -0.662 61.632 62.300 -0.011 0.000 0.855 219 V CB 1.717 33.530 31.823 -0.016 0.000 0.995 219 V HN 0.942 nan 8.190 nan 0.000 0.424 220 N N 5.458 124.147 118.700 -0.019 0.000 2.346 220 N HA 0.661 5.401 4.740 -0.000 0.000 0.289 220 N C -1.119 174.221 175.510 -0.283 0.000 1.027 220 N CA -0.335 52.624 53.050 -0.152 0.000 0.864 220 N CB 2.820 41.327 38.487 0.034 0.000 1.370 220 N HN 0.504 nan 8.380 nan 0.000 0.481 221 I N 1.632 121.877 120.570 -0.541 0.000 2.530 221 I HA 0.548 4.718 4.170 -0.000 0.000 0.297 221 I C -0.847 174.849 176.117 -0.701 0.000 1.011 221 I CA -0.706 60.374 61.300 -0.367 0.000 1.107 221 I CB 1.224 39.129 38.000 -0.158 0.000 1.285 221 I HN 0.252 nan 8.210 nan 0.000 0.436 222 F N 1.973 121.934 119.950 0.017 0.000 2.613 222 F HA 0.363 4.890 4.527 -0.001 0.000 0.314 222 F C -0.077 175.733 175.800 0.017 0.000 1.075 222 F CA -0.850 57.160 58.000 0.015 0.000 0.945 222 F CB 1.423 40.431 39.000 0.014 0.000 1.310 222 F HN 0.482 nan 8.300 nan 0.000 0.467 223 D N -0.205 120.311 120.400 0.194 0.000 2.511 223 D HA 0.226 4.866 4.640 -0.000 0.000 0.276 223 D C 0.668 177.044 176.300 0.127 0.000 1.220 223 D CA -0.660 53.415 54.000 0.126 0.000 1.077 223 D CB 0.469 41.316 40.800 0.078 0.000 1.126 223 D HN 0.619 nan 8.370 nan 0.000 0.583 224 K N -1.754 118.695 120.400 0.083 0.000 2.362 224 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 224 K C 1.384 178.017 176.600 0.054 0.000 1.046 224 K CA 1.468 57.794 56.287 0.066 0.000 0.952 224 K CB -0.677 31.856 32.500 0.054 0.000 0.753 224 K HN 0.487 nan 8.250 nan 0.000 0.466 225 T N -3.167 111.423 114.554 0.059 0.000 3.129 225 T HA 0.239 4.589 4.350 -0.000 0.000 0.251 225 T C 1.424 176.155 174.700 0.052 0.000 1.117 225 T CA 0.144 62.272 62.100 0.047 0.000 1.034 225 T CB 0.045 68.940 68.868 0.045 0.000 0.968 225 T HN 0.492 nan 8.240 nan 0.000 0.526 226 G N 1.017 109.865 108.800 0.079 0.000 2.159 226 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.256 226 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.256 226 G C 0.286 175.314 174.900 0.213 0.000 0.977 226 G CA -0.132 45.013 45.100 0.074 0.000 0.652 226 G HN 1.216 nan 8.290 nan 0.000 0.531 227 A N -0.007 122.927 122.820 0.191 0.000 2.440 227 A HA 0.594 4.914 4.320 -0.000 0.000 0.251 227 A C 0.469 178.183 177.584 0.217 0.000 1.089 227 A CA 0.441 52.587 52.037 0.180 0.000 0.779 227 A CB 0.332 19.388 19.000 0.094 0.000 1.022 227 A HN 0.539 nan 8.150 nan 0.000 0.492 228 E N 0.467 120.745 120.200 0.132 0.000 2.354 228 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 228 E C -0.201 176.327 176.600 -0.120 0.000 1.036 228 E CA -0.200 56.111 56.400 -0.149 0.000 0.876 228 E CB 0.896 30.512 29.700 -0.140 0.000 1.009 228 E HN 0.647 nan 8.360 nan 0.000 0.416 229 V N 0.632 120.431 119.914 -0.191 0.000 2.960 229 V HA 0.585 4.704 4.120 -0.000 0.000 0.315 229 V C -0.823 175.200 176.094 -0.118 0.000 1.087 229 V CA -1.001 61.235 62.300 -0.105 0.000 0.982 229 V CB 1.852 33.640 31.823 -0.058 0.000 1.039 229 V HN 0.600 nan 8.190 nan 0.000 0.437 230 K N 2.360 122.720 120.400 -0.067 0.000 2.274 230 K HA 0.629 4.949 4.320 -0.000 0.000 0.262 230 K C -0.945 175.638 176.600 -0.029 0.000 0.961 230 K CA -0.757 55.497 56.287 -0.054 0.000 0.833 230 K CB 1.190 33.669 32.500 -0.036 0.000 1.102 230 K HN 0.802 nan 8.250 nan 0.000 0.436 231 R N 2.674 123.162 120.500 -0.021 0.000 2.670 231 R HA 0.275 4.615 4.340 -0.000 0.000 0.289 231 R C -0.621 175.694 176.300 0.025 0.000 0.965 231 R CA -0.841 55.266 56.100 0.012 0.000 0.899 231 R CB 1.861 32.176 30.300 0.026 0.000 1.173 231 R HN 0.688 nan 8.270 nan 0.000 0.456 232 Q N 1.882 121.710 119.800 0.048 0.000 2.235 232 Q HA 0.178 4.518 4.340 -0.000 0.000 0.250 232 Q C -0.144 175.905 176.000 0.083 0.000 0.909 232 Q CA -0.484 55.350 55.803 0.051 0.000 0.910 232 Q CB 1.798 30.565 28.738 0.048 0.000 1.223 232 Q HN 0.529 nan 8.270 nan 0.000 0.432 233 D N 1.751 122.191 120.400 0.066 0.000 2.283 233 D HA 0.519 5.159 4.640 -0.000 0.000 0.248 233 D C 0.114 176.476 176.300 0.103 0.000 1.072 233 D CA -0.515 53.536 54.000 0.086 0.000 0.929 233 D CB 1.406 42.229 40.800 0.038 0.000 1.182 233 D HN 0.526 nan 8.370 nan 0.000 0.433 234 I N -3.187 117.475 120.570 0.154 0.000 2.769 234 I HA 0.524 4.694 4.170 -0.000 0.000 0.298 234 I C -1.000 175.215 176.117 0.164 0.000 1.128 234 I CA -1.264 60.132 61.300 0.159 0.000 1.031 234 I CB 2.491 40.617 38.000 0.211 0.000 1.235 234 I HN 0.235 nan 8.210 nan 0.000 0.423 235 E N 3.371 123.641 120.200 0.118 0.000 2.259 235 E HA 0.331 4.681 4.350 -0.000 0.000 0.281 235 E C -0.726 175.975 176.600 0.170 0.000 1.027 235 E CA -0.271 56.187 56.400 0.098 0.000 0.838 235 E CB 1.433 31.163 29.700 0.050 0.000 1.066 235 E HN 0.661 nan 8.360 nan 0.000 0.401 236 S N 3.300 119.143 115.700 0.238 0.000 2.489 236 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 236 S C 0.392 175.086 174.600 0.156 0.000 1.230 236 S CA -0.481 57.883 58.200 0.273 0.000 1.053 236 S CB 0.173 63.660 63.200 0.477 0.000 0.955 236 S HN 0.640 nan 8.310 nan 0.000 0.488 237 N N 5.028 123.795 118.700 0.111 0.000 2.398 237 N HA 0.101 4.841 4.740 -0.000 0.000 0.188 237 N C 0.186 175.731 175.510 0.059 0.000 1.122 237 N CA 0.087 53.178 53.050 0.069 0.000 0.866 237 N CB -0.370 38.145 38.487 0.048 0.000 0.970 237 N HN 0.490 nan 8.380 nan 0.000 0.462 238 L N -0.032 121.237 121.223 0.076 0.000 2.464 238 L HA 0.231 4.571 4.340 -0.000 0.000 0.264 238 L C 0.093 176.992 176.870 0.047 0.000 1.199 238 L CA -0.325 54.546 54.840 0.052 0.000 0.818 238 L CB 0.387 42.475 42.059 0.049 0.000 1.102 238 L HN 0.176 nan 8.230 nan 0.000 0.473 239 Q N 0.000 119.814 119.800 0.024 0.000 2.315 239 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 239 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 239 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481