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 1uk8_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLEIGKSILA AGVLTNYHDV GEGQPVILIH GSGPGVSAYA NWRLTIPALS DATA SEQUENCE KFYRVIAPDM VGFGFTDRPE NYNYSKDSWV DHIIGIMDAL EIEKAHIVGN DATA SEQUENCE AFGGGLAIAT ALRYSERVDR MVLMGAAGTR FDVTEGLNAV WGYTPSIENM DATA SEQUENCE RNLLDIFAYD RSLVTDELAR LRYEASIQPG FQESFSSMFP EPRQRWIDAL DATA SEQUENCE ASSDEDIKTL PNETLIIHGR EDQVVPLSSS LRLGELIDRA QLHVFGRCGH DATA SEQUENCE WTQIEQTDRF NRLVVEFFNE A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.375 175.510 -0.225 0.000 1.280 3 N CA 0.000 52.950 53.050 -0.167 0.000 0.885 3 N CB 0.000 38.351 38.487 -0.226 0.000 1.341 4 L N 1.857 122.930 121.223 -0.250 0.000 2.456 4 L HA -0.001 4.336 4.340 -0.005 0.000 0.224 4 L C 1.590 178.120 176.870 -0.567 0.000 1.148 4 L CA 0.905 55.466 54.840 -0.464 0.000 0.825 4 L CB 0.035 41.697 42.059 -0.661 0.000 0.937 4 L HN 0.550 nan 8.230 nan 0.000 0.450 5 E N 0.253 120.310 120.200 -0.238 0.000 2.358 5 E HA 0.032 4.378 4.350 -0.005 0.000 0.195 5 E C 0.550 177.230 176.600 0.133 0.000 1.010 5 E CA 0.283 56.754 56.400 0.118 0.000 0.856 5 E CB 0.250 30.206 29.700 0.428 0.000 0.795 5 E HN 0.470 nan 8.360 nan 0.000 0.504 6 I N 0.852 121.286 120.570 -0.225 0.000 2.342 6 I HA 0.170 4.337 4.170 -0.005 0.000 0.291 6 I C 0.826 176.814 176.117 -0.215 0.000 1.010 6 I CA -0.417 60.701 61.300 -0.305 0.000 1.308 6 I CB 1.529 39.232 38.000 -0.495 0.000 1.400 6 I HN -0.024 nan 8.210 nan 0.000 0.488 7 G N 6.021 114.627 108.800 -0.324 0.000 3.267 7 G HA2 0.398 4.355 3.960 -0.005 0.000 0.200 7 G HA3 0.398 4.355 3.960 -0.005 0.000 0.200 7 G C -0.336 174.345 174.900 -0.365 0.000 1.603 7 G CA -0.377 44.439 45.100 -0.473 0.000 0.753 7 G HN 0.428 nan 8.290 nan 0.000 0.755 8 K N -0.253 119.832 120.400 -0.525 0.000 2.132 8 K HA 0.625 4.942 4.320 -0.005 0.000 0.241 8 K C -0.826 175.669 176.600 -0.176 0.000 1.000 8 K CA -0.297 55.734 56.287 -0.427 0.000 0.911 8 K CB 1.724 33.786 32.500 -0.730 0.000 1.093 8 K HN 0.303 nan 8.250 nan 0.000 0.460 9 S N 0.968 116.707 115.700 0.064 0.000 2.526 9 S HA 0.692 5.159 4.470 -0.005 0.000 0.293 9 S C -1.299 173.483 174.600 0.304 0.000 1.092 9 S CA -0.769 57.560 58.200 0.216 0.000 0.980 9 S CB 0.545 63.810 63.200 0.107 0.000 1.048 9 S HN 0.557 nan 8.310 nan 0.000 0.483 10 I N 3.477 124.202 120.570 0.258 0.000 2.842 10 I HA 0.460 4.627 4.170 -0.005 0.000 0.297 10 I C -1.833 174.323 176.117 0.065 0.000 1.380 10 I CA -1.029 60.344 61.300 0.122 0.000 1.018 10 I CB 1.731 39.724 38.000 -0.012 0.000 1.311 10 I HN 0.655 nan 8.210 nan 0.000 0.439 11 L N 6.964 128.213 121.223 0.044 0.000 2.313 11 L HA 0.736 5.072 4.340 -0.005 0.000 0.282 11 L C -0.436 176.452 176.870 0.030 0.000 1.092 11 L CA 0.337 55.203 54.840 0.044 0.000 0.831 11 L CB 0.790 42.870 42.059 0.034 0.000 1.159 11 L HN 0.610 nan 8.230 nan 0.000 0.442 12 A N 4.837 127.699 122.820 0.070 0.000 2.375 12 A HA 0.711 5.028 4.320 -0.005 0.000 0.295 12 A C 0.548 178.224 177.584 0.152 0.000 1.066 12 A CA -0.188 51.898 52.037 0.082 0.000 0.722 12 A CB 1.110 20.145 19.000 0.058 0.000 1.206 12 A HN 1.975 nan 8.150 nan 0.000 0.435 13 A N 1.486 124.368 122.820 0.102 0.000 2.799 13 A HA 0.238 4.555 4.320 -0.005 0.000 0.287 13 A C 2.047 179.678 177.584 0.079 0.000 1.484 13 A CA 1.926 54.026 52.037 0.105 0.000 0.813 13 A CB -1.707 17.400 19.000 0.178 0.000 1.009 13 A HN 3.133 nan 8.150 nan 0.000 0.545 14 G N -3.904 104.929 108.800 0.055 0.000 2.162 14 G HA2 0.006 3.963 3.960 -0.005 0.000 0.260 14 G HA3 0.006 3.963 3.960 -0.005 0.000 0.260 14 G C 0.288 175.199 174.900 0.018 0.000 0.976 14 G CA 0.645 45.766 45.100 0.036 0.000 0.655 14 G HN 1.894 nan 8.290 nan 0.000 0.533 15 V N 1.039 120.963 119.914 0.017 0.000 2.495 15 V HA 0.630 4.747 4.120 -0.005 0.000 0.298 15 V C 0.446 176.565 176.094 0.041 0.000 1.031 15 V CA -1.028 61.252 62.300 -0.032 0.000 0.871 15 V CB 1.769 33.476 31.823 -0.194 0.000 0.988 15 V HN 0.365 nan 8.190 nan 0.000 0.432 16 L N 5.188 126.432 121.223 0.036 0.000 2.500 16 L HA 0.348 4.685 4.340 -0.005 0.000 0.272 16 L C 0.383 177.329 176.870 0.127 0.000 1.149 16 L CA 1.258 56.145 54.840 0.077 0.000 0.897 16 L CB 0.495 42.592 42.059 0.064 0.000 1.178 16 L HN 0.815 nan 8.230 nan 0.000 0.473 17 T N 4.394 119.056 114.554 0.180 0.000 2.797 17 T HA 0.302 4.649 4.350 -0.005 0.000 0.279 17 T C -0.319 174.564 174.700 0.305 0.000 0.991 17 T CA -0.556 61.701 62.100 0.261 0.000 0.979 17 T CB 1.001 70.042 68.868 0.287 0.000 0.943 17 T HN 0.594 nan 8.240 nan 0.000 0.444 18 N N 2.352 121.244 118.700 0.321 0.000 2.472 18 N HA 0.490 5.227 4.740 -0.005 0.000 0.277 18 N C -1.106 174.625 175.510 0.369 0.000 1.081 18 N CA -0.368 52.859 53.050 0.295 0.000 0.973 18 N CB 0.345 39.013 38.487 0.302 0.000 1.105 18 N HN 0.685 nan 8.380 nan 0.000 0.470 19 Y N -0.366 119.932 120.300 -0.004 0.000 2.689 19 Y HA 0.507 5.054 4.550 -0.005 0.000 0.333 19 Y C -1.690 174.081 175.900 -0.214 0.000 1.208 19 Y CA -1.189 56.919 58.100 0.013 0.000 1.055 19 Y CB 0.642 39.145 38.460 0.073 0.000 1.304 19 Y HN 0.503 nan 8.280 nan 0.000 0.455 20 H N 0.626 119.749 119.070 0.089 0.000 2.524 20 H HA 0.594 5.147 4.556 -0.005 0.000 0.353 20 H C -1.502 173.869 175.328 0.073 0.000 1.136 20 H CA -0.770 55.269 56.048 -0.015 0.000 1.193 20 H CB 1.866 31.709 29.762 0.136 0.000 1.558 20 H HN 0.638 nan 8.280 nan 0.000 0.515 21 D N 2.434 122.889 120.400 0.091 0.000 2.479 21 D HA 0.330 4.967 4.640 -0.005 0.000 0.246 21 D C -1.465 174.893 176.300 0.097 0.000 1.336 21 D CA -0.363 53.724 54.000 0.145 0.000 0.967 21 D CB 1.024 41.936 40.800 0.187 0.000 1.275 21 D HN 0.268 nan 8.370 nan 0.000 0.577 22 V N 2.032 122.010 119.914 0.106 0.000 2.760 22 V HA 0.970 5.087 4.120 -0.005 0.000 0.309 22 V C 0.664 176.799 176.094 0.068 0.000 1.077 22 V CA -0.035 62.312 62.300 0.079 0.000 0.910 22 V CB 1.291 33.167 31.823 0.088 0.000 1.008 22 V HN 0.858 nan 8.190 nan 0.000 0.424 23 G N 4.051 112.876 108.800 0.042 0.000 2.603 23 G HA2 0.012 3.969 3.960 -0.005 0.000 0.686 23 G HA3 0.012 3.969 3.960 -0.005 0.000 0.686 23 G C -1.102 173.814 174.900 0.026 0.000 1.286 23 G CA -0.512 44.605 45.100 0.028 0.000 0.871 23 G HN 0.775 nan 8.290 nan 0.000 0.568 24 E N -0.730 119.475 120.200 0.008 0.000 2.393 24 E HA 0.710 5.057 4.350 -0.005 0.000 0.273 24 E C 0.504 177.100 176.600 -0.007 0.000 0.918 24 E CA -0.242 56.160 56.400 0.002 0.000 0.773 24 E CB 2.110 31.802 29.700 -0.013 0.000 1.275 24 E HN 2.272 nan 8.360 nan 0.000 0.451 25 G N 1.337 110.134 108.800 -0.005 0.000 2.418 25 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.206 25 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.206 25 G C -0.709 174.200 174.900 0.016 0.000 1.202 25 G CA -0.339 44.751 45.100 -0.016 0.000 1.061 25 G HN 0.529 nan 8.290 nan 0.000 0.563 26 Q N 2.817 122.643 119.800 0.044 0.000 2.263 26 Q HA 0.443 4.780 4.340 -0.005 0.000 0.289 26 Q C -1.783 174.279 176.000 0.104 0.000 1.061 26 Q CA -0.579 55.274 55.803 0.083 0.000 0.927 26 Q CB 0.721 29.588 28.738 0.215 0.000 1.154 26 Q HN 0.536 nan 8.270 nan 0.000 0.378 27 P HA 0.092 nan 4.420 nan 0.000 0.275 27 P C -1.117 176.082 177.300 -0.168 0.000 1.227 27 P CA -0.223 62.836 63.100 -0.067 0.000 0.781 27 P CB 1.088 32.736 31.700 -0.086 0.000 0.906 28 V N 4.683 124.521 119.914 -0.126 0.000 2.525 28 V HA 0.291 4.408 4.120 -0.005 0.000 0.299 28 V C 0.111 176.126 176.094 -0.131 0.000 1.034 28 V CA -0.654 61.522 62.300 -0.206 0.000 0.863 28 V CB 1.909 33.588 31.823 -0.240 0.000 0.999 28 V HN 0.384 nan 8.190 nan 0.000 0.423 29 I N 5.762 126.252 120.570 -0.133 0.000 2.336 29 I HA 0.451 4.618 4.170 -0.005 0.000 0.292 29 I C -0.184 175.830 176.117 -0.171 0.000 0.991 29 I CA -0.453 60.780 61.300 -0.113 0.000 1.227 29 I CB 1.460 39.410 38.000 -0.085 0.000 1.366 29 I HN 0.398 nan 8.210 nan 0.000 0.466 30 L N 6.453 127.516 121.223 -0.267 0.000 2.282 30 L HA 0.509 4.846 4.340 -0.005 0.000 0.288 30 L C -0.393 176.358 176.870 -0.197 0.000 1.033 30 L CA -0.562 53.933 54.840 -0.574 0.000 0.807 30 L CB 1.577 42.844 42.059 -1.319 0.000 1.209 30 L HN 0.315 nan 8.230 nan 0.000 0.423 31 I N 2.876 123.467 120.570 0.035 0.000 2.355 31 I HA 0.228 4.395 4.170 -0.005 0.000 0.288 31 I C 0.301 176.690 176.117 0.454 0.000 0.999 31 I CA -0.649 60.751 61.300 0.167 0.000 1.163 31 I CB 0.986 38.983 38.000 -0.006 0.000 1.316 31 I HN 0.646 nan 8.210 nan 0.000 0.454 32 H N 4.197 123.612 119.070 0.575 0.000 2.703 32 H HA 0.573 5.126 4.556 -0.006 0.000 0.377 32 H C 0.698 176.156 175.328 0.217 0.000 1.392 32 H CA -0.321 55.920 56.048 0.322 0.000 1.458 32 H CB 0.211 30.082 29.762 0.182 0.000 1.529 32 H HN 0.612 nan 8.280 nan 0.000 0.619 33 G N -1.201 107.817 108.800 0.363 0.000 2.510 33 G HA2 0.348 4.305 3.960 -0.005 0.000 0.280 33 G HA3 0.348 4.305 3.960 -0.005 0.000 0.280 33 G C -0.143 174.890 174.900 0.222 0.000 1.386 33 G CA -0.397 44.908 45.100 0.342 0.000 1.047 33 G HN 0.977 nan 8.290 nan 0.000 0.527 34 S N -1.088 114.712 115.700 0.167 0.000 2.661 34 S HA 0.490 4.957 4.470 -0.005 0.000 0.245 34 S C 0.634 175.528 174.600 0.490 0.000 1.117 34 S CA -0.004 58.217 58.200 0.036 0.000 1.091 34 S CB 0.349 63.480 63.200 -0.115 0.000 0.887 34 S HN 0.880 nan 8.310 nan 0.000 0.491 35 G N 2.325 111.296 108.800 0.285 0.000 2.528 35 G HA2 0.583 4.540 3.960 -0.005 0.000 0.289 35 G HA3 0.583 4.540 3.960 -0.005 0.000 0.289 35 G C -2.804 171.935 174.900 -0.268 0.000 1.192 35 G CA -1.978 43.195 45.100 0.122 0.000 0.921 35 G HN 0.303 nan 8.290 nan 0.000 0.512 36 P HA 0.163 nan 4.420 nan 0.000 0.271 36 P C 0.786 177.728 177.300 -0.597 0.000 1.220 36 P CA 1.120 63.493 63.100 -1.211 0.000 0.768 36 P CB 1.108 31.947 31.700 -1.436 0.000 0.848 37 G N 1.736 110.360 108.800 -0.293 0.000 2.179 37 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.260 37 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.260 37 G C 0.155 175.028 174.900 -0.045 0.000 0.977 37 G CA 0.041 45.089 45.100 -0.087 0.000 0.641 37 G HN 0.653 nan 8.290 nan 0.000 0.533 38 V N 1.227 121.090 119.914 -0.085 0.000 2.999 38 V HA 0.601 4.718 4.120 -0.005 0.000 0.307 38 V C 0.720 176.746 176.094 -0.112 0.000 1.084 38 V CA 1.242 63.482 62.300 -0.100 0.000 1.155 38 V CB 1.585 33.334 31.823 -0.124 0.000 0.975 38 V HN 1.762 nan 8.190 nan 0.000 0.490 39 S N 3.931 119.555 115.700 -0.127 0.000 2.596 39 S HA 0.711 5.178 4.470 -0.005 0.000 0.270 39 S C 0.484 175.097 174.600 0.021 0.000 1.155 39 S CA -0.168 58.007 58.200 -0.042 0.000 0.827 39 S CB 1.378 64.727 63.200 0.248 0.000 1.130 39 S HN 1.510 nan 8.310 nan 0.000 0.467 40 A N 0.760 123.745 122.820 0.275 0.000 1.902 40 A HA -0.006 4.311 4.320 -0.005 0.000 0.217 40 A C 1.827 179.618 177.584 0.344 0.000 1.181 40 A CA 1.892 54.236 52.037 0.512 0.000 0.623 40 A CB -1.440 17.969 19.000 0.681 0.000 0.818 40 A HN 1.080 nan 8.150 nan 0.000 0.443 41 Y N 0.545 120.919 120.300 0.124 0.000 2.145 41 Y HA -0.082 4.464 4.550 -0.005 0.000 0.286 41 Y C 2.698 178.596 175.900 -0.005 0.000 1.145 41 Y CA 1.206 59.267 58.100 -0.064 0.000 1.148 41 Y CB -0.567 37.840 38.460 -0.088 0.000 0.981 41 Y HN 0.313 nan 8.280 nan 0.000 0.507 42 A N 0.209 123.078 122.820 0.081 0.000 1.940 42 A HA -0.260 4.057 4.320 -0.005 0.000 0.219 42 A C 2.130 179.644 177.584 -0.117 0.000 1.176 42 A CA 2.155 54.197 52.037 0.008 0.000 0.631 42 A CB -0.941 18.111 19.000 0.088 0.000 0.814 42 A HN 0.703 nan 8.150 nan 0.000 0.446 43 N N -2.018 116.528 118.700 -0.257 0.000 2.207 43 N HA -0.112 4.625 4.740 -0.005 0.000 0.182 43 N C 0.993 175.922 175.510 -0.968 0.000 1.020 43 N CA 1.209 53.820 53.050 -0.732 0.000 0.858 43 N CB -0.073 37.769 38.487 -1.077 0.000 0.991 43 N HN 0.760 nan 8.380 nan 0.000 0.427 44 W N 1.549 122.716 121.300 -0.222 0.000 3.123 44 W HA 0.247 4.904 4.660 -0.006 0.000 0.383 44 W C 1.643 177.974 176.519 -0.314 0.000 1.102 44 W CA -0.795 56.411 57.345 -0.231 0.000 1.865 44 W CB 0.219 29.625 29.460 -0.090 0.000 1.111 44 W HN 0.012 nan 8.180 nan 0.000 0.621 45 R N 0.906 121.178 120.500 -0.379 0.000 2.139 45 R HA -0.142 4.194 4.340 -0.005 0.000 0.243 45 R C 1.142 177.306 176.300 -0.226 0.000 1.145 45 R CA 1.343 57.106 56.100 -0.562 0.000 0.976 45 R CB -0.873 28.868 30.300 -0.931 0.000 0.866 45 R HN 0.316 nan 8.270 nan 0.000 0.449 46 L N 0.548 121.673 121.223 -0.163 0.000 2.640 46 L HA 0.166 4.503 4.340 -0.005 0.000 0.230 46 L C 1.155 178.030 176.870 0.008 0.000 1.123 46 L CA 0.230 55.021 54.840 -0.081 0.000 0.900 46 L CB 0.424 42.410 42.059 -0.120 0.000 1.146 46 L HN 0.201 nan 8.230 nan 0.000 0.484 47 T N -0.449 114.149 114.554 0.074 0.000 3.021 47 T HA 0.114 4.461 4.350 -0.005 0.000 0.245 47 T C 1.952 176.742 174.700 0.149 0.000 1.028 47 T CA 0.441 62.654 62.100 0.189 0.000 1.139 47 T CB 0.215 69.313 68.868 0.384 0.000 0.884 47 T HN 0.064 nan 8.240 nan 0.000 0.457 48 I N 1.901 122.544 120.570 0.121 0.000 2.151 48 I HA -0.142 4.024 4.170 -0.005 0.000 0.243 48 I C -0.801 175.370 176.117 0.090 0.000 1.080 48 I CA 1.493 62.852 61.300 0.098 0.000 1.339 48 I CB -1.290 36.767 38.000 0.095 0.000 1.039 48 I HN 0.177 nan 8.210 nan 0.000 0.409 49 P HA -0.197 nan 4.420 nan 0.000 0.215 49 P C 1.442 178.775 177.300 0.056 0.000 1.153 49 P CA 1.972 65.105 63.100 0.055 0.000 0.853 49 P CB -0.015 31.711 31.700 0.044 0.000 0.788 50 A N -1.128 121.745 122.820 0.089 0.000 1.872 50 A HA -0.126 4.191 4.320 -0.005 0.000 0.214 50 A C 2.017 179.714 177.584 0.188 0.000 1.187 50 A CA 1.439 53.552 52.037 0.126 0.000 0.614 50 A CB -1.559 17.527 19.000 0.143 0.000 0.826 50 A HN 0.063 nan 8.150 nan 0.000 0.442 51 L N 0.855 122.203 121.223 0.208 0.000 2.156 51 L HA -0.098 4.239 4.340 -0.005 0.000 0.208 51 L C 2.776 179.817 176.870 0.284 0.000 1.095 51 L CA 2.039 57.065 54.840 0.310 0.000 0.770 51 L CB -0.596 41.612 42.059 0.248 0.000 0.914 51 L HN 0.546 nan 8.230 nan 0.000 0.439 52 S N -1.508 114.278 115.700 0.144 0.000 2.547 52 S HA -0.115 4.352 4.470 -0.005 0.000 0.235 52 S C 1.777 176.352 174.600 -0.041 0.000 0.980 52 S CA 0.503 58.752 58.200 0.080 0.000 0.941 52 S CB -0.344 62.889 63.200 0.056 0.000 0.763 52 S HN 0.292 nan 8.310 nan 0.000 0.532 53 K N 0.281 120.582 120.400 -0.166 0.000 2.366 53 K HA 0.175 4.492 4.320 -0.005 0.000 0.198 53 K C 0.240 176.344 176.600 -0.826 0.000 1.044 53 K CA 0.672 56.631 56.287 -0.545 0.000 0.973 53 K CB -0.245 31.769 32.500 -0.809 0.000 0.767 53 K HN 0.614 nan 8.250 nan 0.000 0.475 54 F N -2.103 117.838 119.950 -0.016 0.000 2.871 54 F HA 0.246 4.770 4.527 -0.005 0.000 0.344 54 F C 0.068 175.526 175.800 -0.569 0.000 1.078 54 F CA -0.659 57.195 58.000 -0.243 0.000 1.149 54 F CB 0.495 39.356 39.000 -0.232 0.000 1.087 54 F HN -0.211 nan 8.300 nan 0.000 0.557 55 Y N -0.557 119.839 120.300 0.161 0.000 2.644 55 Y HA 0.488 5.035 4.550 -0.005 0.000 0.338 55 Y C -0.044 175.882 175.900 0.044 0.000 1.119 55 Y CA -1.932 56.227 58.100 0.097 0.000 1.060 55 Y CB 1.195 39.722 38.460 0.112 0.000 1.294 55 Y HN -0.323 nan 8.280 nan 0.000 0.472 56 R N 1.602 122.215 120.500 0.188 0.000 2.196 56 R HA 0.611 4.948 4.340 -0.005 0.000 0.340 56 R C -1.875 174.487 176.300 0.103 0.000 1.043 56 R CA -0.294 55.869 56.100 0.105 0.000 0.883 56 R CB 0.290 30.628 30.300 0.062 0.000 1.078 56 R HN 0.521 nan 8.270 nan 0.000 0.462 57 V N 7.318 127.292 119.914 0.100 0.000 2.370 57 V HA 0.355 4.471 4.120 -0.005 0.000 0.279 57 V C 0.229 176.373 176.094 0.083 0.000 1.029 57 V CA -0.559 61.783 62.300 0.070 0.000 0.870 57 V CB 1.389 33.256 31.823 0.074 0.000 0.984 57 V HN 0.700 nan 8.190 nan 0.000 0.451 58 I N 4.246 124.850 120.570 0.057 0.000 2.362 58 I HA 0.700 4.867 4.170 -0.005 0.000 0.289 58 I C 0.185 176.362 176.117 0.100 0.000 0.994 58 I CA -0.468 60.906 61.300 0.123 0.000 1.158 58 I CB 1.770 39.820 38.000 0.083 0.000 1.315 58 I HN 0.665 nan 8.210 nan 0.000 0.451 59 A N 9.185 132.139 122.820 0.224 0.000 2.483 59 A HA 0.710 5.027 4.320 -0.005 0.000 0.308 59 A C -2.772 175.074 177.584 0.436 0.000 1.291 59 A CA -1.368 50.823 52.037 0.256 0.000 0.774 59 A CB 0.605 19.766 19.000 0.268 0.000 1.134 59 A HN 0.358 nan 8.150 nan 0.000 0.471 60 P HA 0.434 nan 4.420 nan 0.000 0.287 60 P C -1.260 176.334 177.300 0.489 0.000 1.279 60 P CA -0.378 62.954 63.100 0.386 0.000 0.867 60 P CB 1.639 33.442 31.700 0.170 0.000 1.127 61 D N 2.334 123.042 120.400 0.513 0.000 2.316 61 D HA 0.234 4.871 4.640 -0.005 0.000 0.245 61 D C 0.592 177.285 176.300 0.654 0.000 1.171 61 D CA 0.005 54.370 54.000 0.610 0.000 0.856 61 D CB 0.364 41.438 40.800 0.456 0.000 1.090 61 D HN 0.155 nan 8.370 nan 0.000 0.476 62 M N 1.320 121.410 119.600 0.817 0.000 2.245 62 M HA 0.027 4.504 4.480 -0.005 0.000 0.344 62 M C 0.545 177.341 176.300 0.826 0.000 1.170 62 M CA -0.458 55.303 55.300 0.768 0.000 1.135 62 M CB 0.607 33.527 32.600 0.533 0.000 1.574 62 M HN 0.099 nan 8.290 nan 0.000 0.452 63 V N 4.012 124.342 119.914 0.693 0.000 2.584 63 V HA 0.268 4.385 4.120 -0.005 0.000 0.303 63 V C 1.221 177.626 176.094 0.518 0.000 1.035 63 V CA 2.046 64.508 62.300 0.270 0.000 1.172 63 V CB 0.133 31.759 31.823 -0.328 0.000 0.896 63 V HN 1.132 nan 8.190 nan 0.000 0.486 64 G N 4.679 113.560 108.800 0.135 0.000 2.195 64 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.224 64 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.224 64 G C -0.229 174.226 174.900 -0.742 0.000 0.990 64 G CA 0.168 45.067 45.100 -0.336 0.000 0.639 64 G HN 0.811 nan 8.290 nan 0.000 0.514 65 F N -0.133 119.794 119.950 -0.037 0.000 2.611 65 F HA 0.663 5.188 4.527 -0.004 0.000 0.324 65 F C 1.339 176.987 175.800 -0.252 0.000 1.061 65 F CA 0.226 58.133 58.000 -0.154 0.000 0.954 65 F CB 1.292 40.326 39.000 0.057 0.000 1.301 65 F HN 0.873 nan 8.300 nan 0.000 0.482 66 G N 0.877 109.547 108.800 -0.217 0.000 2.614 66 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.303 66 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.303 66 G C 0.077 174.688 174.900 -0.482 0.000 1.270 66 G CA 0.663 45.612 45.100 -0.251 0.000 0.988 66 G HN 0.563 nan 8.290 nan 0.000 0.551 67 F N 2.094 122.156 119.950 0.187 0.000 2.641 67 F HA 0.369 4.893 4.527 -0.005 0.000 0.302 67 F C 1.798 177.671 175.800 0.121 0.000 1.098 67 F CA 0.525 58.628 58.000 0.173 0.000 1.318 67 F CB 0.426 39.543 39.000 0.196 0.000 1.035 67 F HN 0.294 nan 8.300 nan 0.000 0.551 68 T N 0.264 114.946 114.554 0.213 0.000 2.899 68 T HA 0.070 4.416 4.350 -0.005 0.000 0.295 68 T C -0.109 174.634 174.700 0.071 0.000 1.033 68 T CA -0.402 61.810 62.100 0.187 0.000 1.084 68 T CB 0.475 69.497 68.868 0.256 0.000 0.979 68 T HN -0.088 nan 8.240 nan 0.000 0.532 69 D N 1.644 122.070 120.400 0.044 0.000 2.472 69 D HA 0.093 4.730 4.640 -0.005 0.000 0.237 69 D C 0.380 176.623 176.300 -0.096 0.000 1.141 69 D CA 0.508 54.498 54.000 -0.017 0.000 0.875 69 D CB 0.459 41.246 40.800 -0.022 0.000 1.192 69 D HN 0.258 nan 8.370 nan 0.000 0.450 70 R N 2.779 123.226 120.500 -0.090 0.000 2.423 70 R HA 0.282 4.618 4.340 -0.005 0.000 0.293 70 R C -2.176 174.071 176.300 -0.088 0.000 1.196 70 R CA -1.547 54.493 56.100 -0.099 0.000 1.262 70 R CB 0.766 31.017 30.300 -0.080 0.000 1.116 70 R HN 0.257 nan 8.270 nan 0.000 0.566 71 P HA -0.139 nan 4.420 nan 0.000 0.264 71 P C -0.348 176.943 177.300 -0.015 0.000 1.183 71 P CA 0.095 63.147 63.100 -0.081 0.000 0.763 71 P CB 0.564 32.211 31.700 -0.088 0.000 0.807 72 E N 3.068 123.264 120.200 -0.007 0.000 2.415 72 E HA -0.081 4.266 4.350 -0.005 0.000 0.263 72 E C 0.005 176.600 176.600 -0.008 0.000 0.995 72 E CA 0.104 56.502 56.400 -0.004 0.000 0.915 72 E CB -0.497 29.199 29.700 -0.007 0.000 0.951 72 E HN 0.428 nan 8.360 nan 0.000 0.449 73 N N 2.060 120.750 118.700 -0.015 0.000 2.741 73 N HA -0.308 4.429 4.740 -0.005 0.000 0.250 73 N C -0.980 174.470 175.510 -0.101 0.000 1.115 73 N CA 0.221 53.242 53.050 -0.049 0.000 0.724 73 N CB -1.229 37.226 38.487 -0.053 0.000 1.090 73 N HN 0.497 nan 8.380 nan 0.000 0.558 74 Y N 2.103 122.240 120.300 -0.272 0.000 2.511 74 Y HA 0.117 4.663 4.550 -0.006 0.000 0.332 74 Y C 0.630 176.167 175.900 -0.606 0.000 1.177 74 Y CA -0.044 57.767 58.100 -0.480 0.000 1.422 74 Y CB 0.418 38.461 38.460 -0.696 0.000 1.271 74 Y HN 0.078 nan 8.280 nan 0.000 0.550 75 N N 5.156 123.235 118.700 -1.034 0.000 2.521 75 N HA 0.125 4.862 4.740 -0.005 0.000 0.236 75 N C -1.890 173.077 175.510 -0.905 0.000 1.067 75 N CA -0.247 52.356 53.050 -0.746 0.000 0.939 75 N CB -0.213 37.960 38.487 -0.523 0.000 1.201 75 N HN 0.422 nan 8.380 nan 0.000 0.511 76 Y N 1.828 121.832 120.300 -0.493 0.000 2.377 76 Y HA 0.296 4.844 4.550 -0.004 0.000 0.330 76 Y C 0.959 176.446 175.900 -0.688 0.000 1.108 76 Y CA -0.016 57.671 58.100 -0.688 0.000 1.308 76 Y CB 0.725 38.812 38.460 -0.622 0.000 1.216 76 Y HN 0.542 nan 8.280 nan 0.000 0.518 77 S N 1.302 116.587 115.700 -0.691 0.000 2.587 77 S HA 0.284 4.750 4.470 -0.005 0.000 0.269 77 S C 0.336 174.948 174.600 0.021 0.000 1.154 77 S CA -1.170 56.892 58.200 -0.230 0.000 0.824 77 S CB 1.624 64.755 63.200 -0.114 0.000 1.118 77 S HN 0.664 nan 8.310 nan 0.000 0.462 78 K N 0.464 121.068 120.400 0.341 0.000 2.032 78 K HA -0.180 4.136 4.320 -0.005 0.000 0.209 78 K C 0.990 177.784 176.600 0.325 0.000 1.048 78 K CA 2.286 58.856 56.287 0.471 0.000 0.927 78 K CB -0.495 32.217 32.500 0.352 0.000 0.712 78 K HN 0.646 nan 8.250 nan 0.000 0.441 79 D N -0.082 120.431 120.400 0.187 0.000 2.144 79 D HA -0.128 4.509 4.640 -0.005 0.000 0.199 79 D C 1.955 178.333 176.300 0.129 0.000 0.984 79 D CA 1.016 55.105 54.000 0.148 0.000 0.834 79 D CB -0.146 40.707 40.800 0.088 0.000 0.955 79 D HN 0.221 nan 8.370 nan 0.000 0.465 80 S N -0.420 115.295 115.700 0.025 0.000 2.368 80 S HA -0.129 4.338 4.470 -0.005 0.000 0.224 80 S C 1.789 176.479 174.600 0.152 0.000 1.029 80 S CA 0.702 58.882 58.200 -0.034 0.000 0.988 80 S CB -0.230 62.786 63.200 -0.308 0.000 0.838 80 S HN 0.311 nan 8.310 nan 0.000 0.462 81 W N 1.343 122.810 121.300 0.279 0.000 2.388 81 W HA 0.037 4.696 4.660 -0.002 0.000 0.294 81 W C 2.321 178.975 176.519 0.225 0.000 1.212 81 W CA 0.319 57.855 57.345 0.318 0.000 1.271 81 W CB -1.171 28.485 29.460 0.327 0.000 1.126 81 W HN 0.175 nan 8.180 nan 0.000 0.535 82 V N 0.631 120.776 119.914 0.385 0.000 2.343 82 V HA -0.274 3.843 4.120 -0.005 0.000 0.247 82 V C 1.972 178.186 176.094 0.199 0.000 1.051 82 V CA 2.118 64.574 62.300 0.260 0.000 1.036 82 V CB -0.797 31.187 31.823 0.268 0.000 0.654 82 V HN -0.037 nan 8.190 nan 0.000 0.451 83 D N -1.213 119.316 120.400 0.215 0.000 2.178 83 D HA -0.192 4.445 4.640 -0.005 0.000 0.201 83 D C 2.001 178.408 176.300 0.179 0.000 0.980 83 D CA 1.501 55.593 54.000 0.153 0.000 0.842 83 D CB -0.302 40.584 40.800 0.143 0.000 0.948 83 D HN 0.627 nan 8.370 nan 0.000 0.472 84 H N 0.222 119.382 119.070 0.150 0.000 2.357 84 H HA -0.017 4.537 4.556 -0.004 0.000 0.301 84 H C 2.360 177.741 175.328 0.089 0.000 1.082 84 H CA 0.624 56.762 56.048 0.151 0.000 1.342 84 H CB 0.108 30.034 29.762 0.273 0.000 1.389 84 H HN 0.054 nan 8.280 nan 0.000 0.511 85 I N 0.876 121.485 120.570 0.064 0.000 2.163 85 I HA -0.293 3.874 4.170 -0.005 0.000 0.243 85 I C 2.258 178.304 176.117 -0.119 0.000 1.085 85 I CA 0.757 62.014 61.300 -0.071 0.000 1.347 85 I CB -0.143 37.850 38.000 -0.012 0.000 1.044 85 I HN 0.346 nan 8.210 nan 0.000 0.408 86 I N 0.931 121.417 120.570 -0.140 0.000 2.286 86 I HA -0.175 3.992 4.170 -0.005 0.000 0.248 86 I C 2.669 178.689 176.117 -0.163 0.000 1.115 86 I CA 1.651 62.798 61.300 -0.256 0.000 1.392 86 I CB -1.911 35.766 38.000 -0.538 0.000 1.065 86 I HN 0.247 nan 8.210 nan 0.000 0.418 87 G N 1.019 109.772 108.800 -0.078 0.000 2.422 87 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.218 87 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.218 87 G C 1.820 176.675 174.900 -0.074 0.000 1.146 87 G CA 0.391 45.472 45.100 -0.032 0.000 0.769 87 G HN 0.336 nan 8.290 nan 0.000 0.547 88 I N 0.311 120.802 120.570 -0.132 0.000 2.202 88 I HA -0.174 3.993 4.170 -0.005 0.000 0.242 88 I C 2.942 178.955 176.117 -0.173 0.000 1.091 88 I CA 1.069 62.250 61.300 -0.198 0.000 1.368 88 I CB -0.199 37.637 38.000 -0.273 0.000 1.058 88 I HN 0.168 nan 8.210 nan 0.000 0.410 89 M N 0.148 119.659 119.600 -0.148 0.000 2.117 89 M HA -0.224 4.253 4.480 -0.005 0.000 0.262 89 M C 1.818 178.055 176.300 -0.106 0.000 1.065 89 M CA 1.708 56.933 55.300 -0.125 0.000 1.114 89 M CB -0.532 31.992 32.600 -0.126 0.000 1.361 89 M HN 0.168 nan 8.290 nan 0.000 0.408 90 D N 0.656 120.995 120.400 -0.102 0.000 2.097 90 D HA -0.102 4.535 4.640 -0.005 0.000 0.195 90 D C 2.010 178.271 176.300 -0.064 0.000 0.989 90 D CA 1.701 55.656 54.000 -0.074 0.000 0.827 90 D CB -0.294 40.468 40.800 -0.063 0.000 0.966 90 D HN 0.342 nan 8.370 nan 0.000 0.456 91 A N 0.253 123.027 122.820 -0.077 0.000 1.978 91 A HA -0.095 4.222 4.320 -0.005 0.000 0.220 91 A C 2.100 179.638 177.584 -0.076 0.000 1.170 91 A CA 0.920 52.913 52.037 -0.073 0.000 0.636 91 A CB -0.511 18.433 19.000 -0.095 0.000 0.810 91 A HN 0.260 nan 8.150 nan 0.000 0.448 92 L N -1.235 119.931 121.223 -0.094 0.000 2.628 92 L HA 0.138 4.474 4.340 -0.005 0.000 0.229 92 L C 0.631 177.474 176.870 -0.045 0.000 1.137 92 L CA -0.014 54.784 54.840 -0.070 0.000 0.909 92 L CB 0.119 42.122 42.059 -0.093 0.000 1.137 92 L HN 0.332 nan 8.230 nan 0.000 0.470 93 E N 1.524 121.696 120.200 -0.046 0.000 2.476 93 E HA -0.229 4.118 4.350 -0.005 0.000 0.251 93 E C -0.313 176.262 176.600 -0.042 0.000 1.130 93 E CA 0.388 56.766 56.400 -0.037 0.000 0.736 93 E CB -0.702 28.984 29.700 -0.023 0.000 1.298 93 E HN 0.216 nan 8.360 nan 0.000 0.400 94 I N 1.605 122.141 120.570 -0.056 0.000 2.281 94 I HA 0.076 4.243 4.170 -0.005 0.000 0.293 94 I C 1.710 177.788 176.117 -0.066 0.000 1.085 94 I CA 0.134 61.396 61.300 -0.064 0.000 1.257 94 I CB 0.683 38.637 38.000 -0.076 0.000 1.430 94 I HN 0.098 nan 8.210 nan 0.000 0.489 95 E N 4.394 124.560 120.200 -0.057 0.000 2.112 95 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 95 E C 0.623 177.189 176.600 -0.055 0.000 0.979 95 E CA 0.837 57.208 56.400 -0.049 0.000 0.814 95 E CB 0.524 30.202 29.700 -0.036 0.000 0.762 95 E HN 0.413 nan 8.360 nan 0.000 0.460 96 K N -0.284 120.068 120.400 -0.079 0.000 2.525 96 K HA 0.586 4.903 4.320 -0.005 0.000 0.254 96 K C -1.961 174.541 176.600 -0.162 0.000 0.934 96 K CA -0.440 55.788 56.287 -0.098 0.000 0.802 96 K CB 2.086 34.533 32.500 -0.088 0.000 1.295 96 K HN 0.037 nan 8.250 nan 0.000 0.433 97 A N 2.413 125.123 122.820 -0.184 0.000 2.594 97 A HA 0.570 4.887 4.320 -0.005 0.000 0.291 97 A C -1.601 175.810 177.584 -0.289 0.000 1.105 97 A CA -0.801 51.069 52.037 -0.279 0.000 0.694 97 A CB 0.889 19.776 19.000 -0.188 0.000 1.291 97 A HN 0.741 nan 8.150 nan 0.000 0.410 98 H N -0.157 118.729 119.070 -0.307 0.000 2.505 98 H HA 0.629 5.182 4.556 -0.005 0.000 0.355 98 H C -0.650 174.530 175.328 -0.247 0.000 1.179 98 H CA -0.064 55.751 56.048 -0.387 0.000 1.343 98 H CB 1.011 30.134 29.762 -1.065 0.000 1.501 98 H HN 0.479 nan 8.280 nan 0.000 0.569 99 I N 1.610 122.213 120.570 0.056 0.000 2.533 99 I HA 0.155 4.322 4.170 -0.005 0.000 0.290 99 I C -0.609 175.584 176.117 0.127 0.000 1.056 99 I CA -0.848 60.478 61.300 0.044 0.000 1.057 99 I CB 2.385 40.407 38.000 0.036 0.000 1.240 99 I HN 0.085 nan 8.210 nan 0.000 0.423 100 V N 4.582 124.530 119.914 0.057 0.000 2.357 100 V HA 0.594 4.710 4.120 -0.005 0.000 0.284 100 V C 0.412 176.550 176.094 0.073 0.000 1.018 100 V CA -0.429 61.916 62.300 0.076 0.000 0.841 100 V CB 1.442 33.239 31.823 -0.043 0.000 0.991 100 V HN 0.901 nan 8.190 nan 0.000 0.437 101 G N 2.815 111.706 108.800 0.152 0.000 2.422 101 G HA2 0.434 4.391 3.960 -0.005 0.000 0.317 101 G HA3 0.434 4.391 3.960 -0.005 0.000 0.317 101 G C -0.635 174.407 174.900 0.238 0.000 1.210 101 G CA -0.561 44.643 45.100 0.173 0.000 0.930 101 G HN 0.584 nan 8.290 nan 0.000 0.468 102 N N 1.918 120.811 118.700 0.321 0.000 2.439 102 N HA 0.508 5.244 4.740 -0.005 0.000 0.249 102 N C 0.979 176.562 175.510 0.123 0.000 1.003 102 N CA 0.814 53.978 53.050 0.189 0.000 0.942 102 N CB 1.114 39.651 38.487 0.083 0.000 1.115 102 N HN 1.024 nan 8.380 nan 0.000 0.505 103 A N 3.897 126.762 122.820 0.074 0.000 5.175 103 A HA -0.381 3.936 4.320 -0.005 0.000 0.332 103 A C 1.526 179.245 177.584 0.226 0.000 1.800 103 A CA 1.751 53.880 52.037 0.153 0.000 0.707 103 A CB -2.040 17.073 19.000 0.188 0.000 1.405 103 A HN 0.845 nan 8.150 nan 0.000 0.388 104 F N 1.817 121.842 119.950 0.125 0.000 2.087 104 F HA -0.037 4.487 4.527 -0.006 0.000 0.299 104 F C 2.314 178.135 175.800 0.035 0.000 1.100 104 F CA 3.090 61.150 58.000 0.099 0.000 1.226 104 F CB -0.976 38.051 39.000 0.045 0.000 0.983 104 F HN 0.706 nan 8.300 nan 0.000 0.479 105 G N -0.623 108.135 108.800 -0.069 0.000 2.448 105 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.219 105 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.219 105 G C 1.874 176.724 174.900 -0.083 0.000 1.127 105 G CA 0.621 45.605 45.100 -0.194 0.000 0.766 105 G HN 0.691 nan 8.290 nan 0.000 0.552 106 G N 0.751 109.564 108.800 0.022 0.000 2.408 106 G HA2 0.087 4.044 3.960 -0.005 0.000 0.217 106 G HA3 0.087 4.044 3.960 -0.005 0.000 0.217 106 G C 1.731 176.656 174.900 0.042 0.000 1.150 106 G CA 1.236 46.372 45.100 0.059 0.000 0.776 106 G HN 0.519 nan 8.290 nan 0.000 0.542 107 G N 0.871 109.687 108.800 0.027 0.000 2.408 107 G HA2 -0.114 3.842 3.960 -0.005 0.000 0.217 107 G HA3 -0.114 3.842 3.960 -0.005 0.000 0.217 107 G C 1.773 176.676 174.900 0.005 0.000 1.150 107 G CA 0.603 45.735 45.100 0.054 0.000 0.776 107 G HN 0.413 nan 8.290 nan 0.000 0.542 108 L N 0.543 121.690 121.223 -0.126 0.000 2.093 108 L HA -0.020 4.317 4.340 -0.005 0.000 0.208 108 L C 3.393 180.264 176.870 0.000 0.000 1.085 108 L CA 0.886 55.671 54.840 -0.091 0.000 0.755 108 L CB -0.451 41.449 42.059 -0.265 0.000 0.904 108 L HN 0.311 nan 8.230 nan 0.000 0.435 109 A N 0.626 123.445 122.820 -0.002 0.000 1.877 109 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 109 A C 2.210 179.836 177.584 0.069 0.000 1.186 109 A CA 1.514 53.575 52.037 0.040 0.000 0.620 109 A CB -0.624 18.407 19.000 0.052 0.000 0.822 109 A HN 0.321 nan 8.150 nan 0.000 0.443 110 I N -0.242 120.372 120.570 0.072 0.000 2.179 110 I HA -0.298 3.869 4.170 -0.005 0.000 0.242 110 I C 2.967 179.139 176.117 0.092 0.000 1.088 110 I CA 1.158 62.508 61.300 0.084 0.000 1.357 110 I CB -0.349 37.704 38.000 0.087 0.000 1.051 110 I HN 0.363 nan 8.210 nan 0.000 0.409 111 A N 0.127 123.007 122.820 0.099 0.000 1.972 111 A HA -0.186 4.131 4.320 -0.005 0.000 0.219 111 A C 2.357 180.025 177.584 0.140 0.000 1.169 111 A CA 2.330 54.438 52.037 0.118 0.000 0.635 111 A CB -0.975 18.108 19.000 0.139 0.000 0.810 111 A HN 0.399 nan 8.150 nan 0.000 0.446 112 T N 0.111 114.753 114.554 0.146 0.000 2.812 112 T HA 0.057 4.404 4.350 -0.005 0.000 0.264 112 T C 2.211 177.026 174.700 0.192 0.000 1.042 112 T CA 1.327 63.546 62.100 0.200 0.000 1.140 112 T CB -0.361 68.587 68.868 0.132 0.000 0.870 112 T HN 0.574 nan 8.240 nan 0.000 0.445 113 A N 1.001 123.898 122.820 0.128 0.000 1.972 113 A HA 0.073 4.389 4.320 -0.005 0.000 0.219 113 A C 2.242 179.878 177.584 0.087 0.000 1.169 113 A CA 1.034 53.135 52.037 0.107 0.000 0.635 113 A CB -0.696 18.359 19.000 0.091 0.000 0.810 113 A HN 0.465 nan 8.150 nan 0.000 0.446 114 L N -1.598 119.671 121.223 0.078 0.000 2.095 114 L HA -0.064 4.273 4.340 -0.005 0.000 0.204 114 L C 2.799 179.666 176.870 -0.005 0.000 1.080 114 L CA 1.112 55.978 54.840 0.042 0.000 0.759 114 L CB -0.320 41.768 42.059 0.047 0.000 0.914 114 L HN 0.302 nan 8.230 nan 0.000 0.439 115 R N -1.314 119.177 120.500 -0.015 0.000 2.161 115 R HA -0.008 4.329 4.340 -0.005 0.000 0.213 115 R C -0.011 175.992 176.300 -0.496 0.000 1.055 115 R CA 0.679 56.642 56.100 -0.228 0.000 0.996 115 R CB 0.293 30.464 30.300 -0.214 0.000 0.901 115 R HN 0.231 nan 8.270 nan 0.000 0.456 116 Y N -0.726 119.593 120.300 0.032 0.000 2.473 116 Y HA 0.192 4.738 4.550 -0.006 0.000 0.345 116 Y C 1.083 176.995 175.900 0.019 0.000 0.932 116 Y CA -0.476 57.638 58.100 0.023 0.000 1.124 116 Y CB 1.056 39.529 38.460 0.022 0.000 1.162 116 Y HN -0.117 nan 8.280 nan 0.000 0.629 117 S N 1.063 116.816 115.700 0.090 0.000 2.387 117 S HA -0.224 4.243 4.470 -0.005 0.000 0.230 117 S C 2.143 176.785 174.600 0.069 0.000 1.035 117 S CA 2.239 60.481 58.200 0.070 0.000 1.014 117 S CB 0.079 63.301 63.200 0.038 0.000 0.836 117 S HN 0.738 nan 8.310 nan 0.000 0.466 118 E N 0.438 120.682 120.200 0.073 0.000 2.478 118 E HA -0.075 4.272 4.350 -0.005 0.000 0.198 118 E C 1.338 177.967 176.600 0.049 0.000 1.046 118 E CA 0.502 56.935 56.400 0.054 0.000 0.870 118 E CB -0.290 29.440 29.700 0.050 0.000 0.818 118 E HN 0.435 nan 8.360 nan 0.000 0.527 119 R N 0.572 121.117 120.500 0.075 0.000 2.334 119 R HA 0.268 4.605 4.340 -0.005 0.000 0.212 119 R C 0.188 176.491 176.300 0.005 0.000 0.897 119 R CA 0.029 56.148 56.100 0.033 0.000 1.056 119 R CB 0.690 31.010 30.300 0.035 0.000 1.046 119 R HN 0.007 nan 8.270 nan 0.000 0.513 120 V N 1.533 121.466 119.914 0.031 0.000 2.495 120 V HA 0.167 4.284 4.120 -0.005 0.000 0.298 120 V C 0.424 176.535 176.094 0.029 0.000 1.031 120 V CA -0.668 61.647 62.300 0.025 0.000 0.871 120 V CB 2.486 34.346 31.823 0.062 0.000 0.988 120 V HN -0.033 nan 8.190 nan 0.000 0.432 121 D N 3.298 123.710 120.400 0.020 0.000 2.556 121 D HA 0.228 4.865 4.640 -0.005 0.000 0.260 121 D C 0.659 177.061 176.300 0.170 0.000 1.329 121 D CA 0.164 54.206 54.000 0.070 0.000 1.088 121 D CB 0.712 41.504 40.800 -0.013 0.000 0.925 121 D HN 0.434 nan 8.370 nan 0.000 0.247 122 R N -0.122 120.582 120.500 0.340 0.000 2.500 122 R HA 0.560 4.897 4.340 -0.005 0.000 0.277 122 R C -0.201 176.292 176.300 0.322 0.000 1.026 122 R CA -0.340 55.891 56.100 0.218 0.000 1.058 122 R CB 1.767 31.992 30.300 -0.125 0.000 1.078 122 R HN 0.331 nan 8.270 nan 0.000 0.509 123 M N 1.326 121.157 119.600 0.385 0.000 2.530 123 M HA 0.394 4.870 4.480 -0.005 0.000 0.307 123 M C -1.151 175.322 176.300 0.289 0.000 1.161 123 M CA -1.027 54.460 55.300 0.311 0.000 0.903 123 M CB 2.723 35.434 32.600 0.185 0.000 1.711 123 M HN 0.208 nan 8.290 nan 0.000 0.451 124 V N 4.303 124.336 119.914 0.198 0.000 2.444 124 V HA 0.517 4.634 4.120 -0.005 0.000 0.294 124 V C -0.745 175.392 176.094 0.073 0.000 1.022 124 V CA -0.598 61.716 62.300 0.023 0.000 0.850 124 V CB 1.859 33.659 31.823 -0.039 0.000 0.992 124 V HN 0.682 nan 8.190 nan 0.000 0.426 125 L N 6.136 127.383 121.223 0.040 0.000 2.316 125 L HA 0.632 4.969 4.340 -0.005 0.000 0.280 125 L C -0.483 176.439 176.870 0.086 0.000 1.006 125 L CA -0.359 54.528 54.840 0.079 0.000 0.836 125 L CB 1.514 43.614 42.059 0.069 0.000 1.221 125 L HN 0.538 nan 8.230 nan 0.000 0.418 126 M N 2.377 122.043 119.600 0.111 0.000 2.149 126 M HA 0.395 4.872 4.480 -0.005 0.000 0.342 126 M C 1.028 177.295 176.300 -0.055 0.000 1.068 126 M CA -0.437 54.903 55.300 0.067 0.000 0.991 126 M CB 1.678 34.347 32.600 0.116 0.000 1.596 126 M HN 0.759 nan 8.290 nan 0.000 0.439 127 G N 2.474 111.161 108.800 -0.188 0.000 2.450 127 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.302 127 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.302 127 G C 0.242 175.130 174.900 -0.019 0.000 0.957 127 G CA 0.427 45.306 45.100 -0.368 0.000 1.005 127 G HN 1.041 nan 8.290 nan 0.000 0.514 128 A N -0.456 122.404 122.820 0.067 0.000 2.407 128 A HA 0.808 5.125 4.320 -0.005 0.000 0.248 128 A C 1.034 178.724 177.584 0.177 0.000 1.082 128 A CA 0.717 52.826 52.037 0.121 0.000 0.785 128 A CB 0.576 19.643 19.000 0.113 0.000 1.020 128 A HN 2.056 nan 8.150 nan 0.000 0.489 129 A N 0.485 123.437 122.820 0.221 0.000 2.280 129 A HA 0.662 4.979 4.320 -0.005 0.000 0.268 129 A C 1.279 179.004 177.584 0.235 0.000 1.111 129 A CA 0.411 52.636 52.037 0.315 0.000 0.814 129 A CB 0.217 19.410 19.000 0.321 0.000 1.093 129 A HN 2.514 nan 8.150 nan 0.000 0.498 130 G N -1.930 107.017 108.800 0.244 0.000 2.813 130 G HA2 0.080 4.037 3.960 -0.005 0.000 0.194 130 G HA3 0.080 4.037 3.960 -0.005 0.000 0.194 130 G C 0.265 175.268 174.900 0.171 0.000 1.010 130 G CA 0.589 45.797 45.100 0.179 0.000 0.771 130 G HN 1.364 nan 8.290 nan 0.000 0.485 131 T N 0.590 115.275 114.554 0.219 0.000 2.906 131 T HA 0.613 4.960 4.350 -0.005 0.000 0.295 131 T C -0.621 174.201 174.700 0.205 0.000 1.075 131 T CA -0.601 61.612 62.100 0.188 0.000 1.005 131 T CB 1.183 70.155 68.868 0.173 0.000 1.136 131 T HN 0.259 nan 8.240 nan 0.000 0.498 132 R N 2.831 123.399 120.500 0.114 0.000 2.288 132 R HA 0.402 4.739 4.340 -0.005 0.000 0.330 132 R C -0.658 175.692 176.300 0.082 0.000 1.069 132 R CA -0.125 55.988 56.100 0.021 0.000 0.941 132 R CB -0.195 30.109 30.300 0.005 0.000 0.998 132 R HN 0.479 nan 8.270 nan 0.000 0.452 133 F N -0.950 119.022 119.950 0.037 0.000 2.561 133 F HA 0.433 4.958 4.527 -0.005 0.000 0.321 133 F C -0.306 175.501 175.800 0.012 0.000 1.065 133 F CA -1.762 56.247 58.000 0.016 0.000 0.934 133 F CB 0.876 39.881 39.000 0.009 0.000 1.215 133 F HN 0.148 nan 8.300 nan 0.000 0.471 134 D N 2.041 122.546 120.400 0.174 0.000 2.425 134 D HA 0.083 4.720 4.640 -0.005 0.000 0.247 134 D C -0.021 176.359 176.300 0.133 0.000 1.147 134 D CA 0.059 54.103 54.000 0.074 0.000 0.879 134 D CB 1.962 42.806 40.800 0.073 0.000 1.179 134 D HN 0.594 nan 8.370 nan 0.000 0.456 135 V N 3.315 123.236 119.914 0.010 0.000 2.720 135 V HA 0.008 4.125 4.120 -0.005 0.000 0.307 135 V C 0.501 176.648 176.094 0.088 0.000 1.071 135 V CA 0.484 62.810 62.300 0.043 0.000 1.199 135 V CB 0.425 32.257 31.823 0.015 0.000 0.900 135 V HN 0.751 nan 8.190 nan 0.000 0.494 136 T N 2.657 117.269 114.554 0.096 0.000 2.934 136 T HA 0.393 4.740 4.350 -0.005 0.000 0.283 136 T C 0.788 175.495 174.700 0.012 0.000 1.005 136 T CA 0.013 62.137 62.100 0.041 0.000 1.041 136 T CB 1.536 70.404 68.868 -0.000 0.000 1.042 136 T HN 0.726 nan 8.240 nan 0.000 0.505 137 E N 1.444 121.650 120.200 0.009 0.000 2.150 137 E HA 0.020 4.367 4.350 -0.005 0.000 0.193 137 E C 2.158 178.761 176.600 0.005 0.000 0.985 137 E CA 1.907 58.317 56.400 0.017 0.000 0.814 137 E CB -1.086 28.625 29.700 0.018 0.000 0.752 137 E HN 0.875 nan 8.360 nan 0.000 0.466 138 G N 0.848 109.632 108.800 -0.028 0.000 2.421 138 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.216 138 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.216 138 G C 1.502 176.356 174.900 -0.078 0.000 1.171 138 G CA 0.990 46.059 45.100 -0.050 0.000 0.775 138 G HN 0.380 nan 8.290 nan 0.000 0.543 139 L N 1.128 122.264 121.223 -0.146 0.000 2.056 139 L HA 0.061 4.398 4.340 -0.005 0.000 0.207 139 L C 2.231 179.016 176.870 -0.142 0.000 1.078 139 L CA 2.140 56.813 54.840 -0.277 0.000 0.749 139 L CB -0.833 41.010 42.059 -0.360 0.000 0.901 139 L HN 0.238 nan 8.230 nan 0.000 0.433 140 N N -0.383 118.315 118.700 -0.004 0.000 2.223 140 N HA -0.130 4.607 4.740 -0.005 0.000 0.185 140 N C 1.755 177.365 175.510 0.166 0.000 1.016 140 N CA 1.379 54.500 53.050 0.119 0.000 0.863 140 N CB -0.129 38.421 38.487 0.105 0.000 0.983 140 N HN 0.502 nan 8.380 nan 0.000 0.429 141 A N -0.357 122.536 122.820 0.121 0.000 1.897 141 A HA -0.018 4.299 4.320 -0.005 0.000 0.215 141 A C 2.368 180.098 177.584 0.243 0.000 1.181 141 A CA 1.260 53.393 52.037 0.161 0.000 0.620 141 A CB -0.752 18.316 19.000 0.112 0.000 0.821 141 A HN 0.142 nan 8.150 nan 0.000 0.443 142 V N -1.812 118.221 119.914 0.200 0.000 2.261 142 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 142 V C 2.323 178.767 176.094 0.583 0.000 1.047 142 V CA 1.728 64.197 62.300 0.283 0.000 1.015 142 V CB -0.900 31.025 31.823 0.170 0.000 0.642 142 V HN 0.788 nan 8.190 nan 0.000 0.446 143 W N 0.545 122.034 121.300 0.315 0.000 2.595 143 W HA 0.166 4.824 4.660 -0.003 0.000 0.257 143 W C 2.195 178.857 176.519 0.239 0.000 1.267 143 W CA 0.881 58.385 57.345 0.265 0.000 1.300 143 W CB -1.018 28.514 29.460 0.119 0.000 1.120 143 W HN 0.347 nan 8.180 nan 0.000 0.618 144 G N -1.497 107.591 108.800 0.479 0.000 3.284 144 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.236 144 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.236 144 G C -0.188 174.930 174.900 0.363 0.000 1.158 144 G CA -0.456 44.849 45.100 0.343 0.000 0.774 144 G HN 0.089 nan 8.290 nan 0.000 0.545 145 Y N 3.089 123.614 120.300 0.375 0.000 2.712 145 Y HA 0.303 4.850 4.550 -0.006 0.000 0.333 145 Y C 0.603 176.655 175.900 0.253 0.000 1.225 145 Y CA 0.214 58.489 58.100 0.292 0.000 1.499 145 Y CB 0.664 39.298 38.460 0.288 0.000 1.288 145 Y HN 0.069 nan 8.280 nan 0.000 0.575 146 T N 5.362 119.610 114.554 -0.510 0.000 2.876 146 T HA 0.522 4.869 4.350 -0.005 0.000 0.289 146 T C -2.995 171.129 174.700 -0.960 0.000 1.014 146 T CA -2.587 59.241 62.100 -0.454 0.000 0.986 146 T CB 1.824 70.588 68.868 -0.174 0.000 1.021 146 T HN 0.391 nan 8.240 nan 0.000 0.458 147 P HA 0.369 nan 4.420 nan 0.000 0.267 147 P C -0.514 176.808 177.300 0.037 0.000 1.205 147 P CA 0.313 63.278 63.100 -0.226 0.000 0.765 147 P CB 0.498 32.239 31.700 0.069 0.000 0.828 148 S N 1.910 117.716 115.700 0.177 0.000 2.715 148 S HA 0.131 4.598 4.470 -0.005 0.000 0.290 148 S C 0.694 175.194 174.600 -0.168 0.000 1.008 148 S CA -0.763 57.370 58.200 -0.112 0.000 0.850 148 S CB -0.277 62.859 63.200 -0.107 0.000 1.059 148 S HN 0.348 nan 8.310 nan 0.000 0.455 149 I N -0.733 119.552 120.570 -0.474 0.000 2.361 149 I HA 0.046 4.213 4.170 -0.005 0.000 0.251 149 I C 2.114 178.174 176.117 -0.094 0.000 1.133 149 I CA 1.923 63.058 61.300 -0.275 0.000 1.413 149 I CB -0.460 37.350 38.000 -0.315 0.000 1.073 149 I HN 0.802 nan 8.210 nan 0.000 0.424 150 E N 2.192 122.337 120.200 -0.092 0.000 2.072 150 E HA -0.181 4.165 4.350 -0.005 0.000 0.190 150 E C 1.950 178.555 176.600 0.008 0.000 0.982 150 E CA 1.491 57.866 56.400 -0.042 0.000 0.803 150 E CB -0.146 29.525 29.700 -0.048 0.000 0.755 150 E HN 0.466 nan 8.360 nan 0.000 0.453 151 N N -0.147 118.574 118.700 0.036 0.000 2.188 151 N HA -0.142 4.595 4.740 -0.005 0.000 0.184 151 N C 1.578 177.228 175.510 0.234 0.000 1.018 151 N CA 1.358 54.476 53.050 0.114 0.000 0.858 151 N CB -0.311 38.201 38.487 0.043 0.000 0.989 151 N HN 0.257 nan 8.380 nan 0.000 0.426 152 M N 1.114 120.874 119.600 0.268 0.000 2.200 152 M HA 0.002 4.479 4.480 -0.005 0.000 0.265 152 M C 1.966 178.263 176.300 -0.005 0.000 1.066 152 M CA 1.251 56.637 55.300 0.143 0.000 1.127 152 M CB -0.211 32.472 32.600 0.139 0.000 1.379 152 M HN 0.002 nan 8.290 nan 0.000 0.420 153 R N -0.317 120.183 120.500 0.001 0.000 2.091 153 R HA -0.213 4.124 4.340 -0.005 0.000 0.238 153 R C 2.071 178.354 176.300 -0.029 0.000 1.136 153 R CA 2.074 58.155 56.100 -0.032 0.000 0.959 153 R CB -0.586 29.697 30.300 -0.029 0.000 0.856 153 R HN 0.557 nan 8.270 nan 0.000 0.437 154 N N 0.334 119.035 118.700 0.002 0.000 2.120 154 N HA -0.140 4.597 4.740 -0.005 0.000 0.188 154 N C 1.758 177.272 175.510 0.008 0.000 1.024 154 N CA 1.497 54.554 53.050 0.012 0.000 0.852 154 N CB -0.143 38.366 38.487 0.037 0.000 1.003 154 N HN 0.267 nan 8.380 nan 0.000 0.424 155 L N -0.057 121.163 121.223 -0.005 0.000 2.093 155 L HA -0.107 4.229 4.340 -0.005 0.000 0.208 155 L C 2.177 178.972 176.870 -0.125 0.000 1.085 155 L CA 0.762 55.572 54.840 -0.050 0.000 0.755 155 L CB -0.484 41.481 42.059 -0.157 0.000 0.904 155 L HN 0.272 nan 8.230 nan 0.000 0.435 156 L N -0.520 120.591 121.223 -0.187 0.000 2.083 156 L HA -0.214 4.123 4.340 -0.005 0.000 0.209 156 L C 2.219 179.043 176.870 -0.077 0.000 1.083 156 L CA 0.992 55.701 54.840 -0.218 0.000 0.752 156 L CB -0.586 41.352 42.059 -0.202 0.000 0.899 156 L HN 0.276 nan 8.230 nan 0.000 0.433 157 D N 0.312 120.687 120.400 -0.041 0.000 2.144 157 D HA -0.138 4.499 4.640 -0.005 0.000 0.199 157 D C 2.282 178.595 176.300 0.021 0.000 0.984 157 D CA 1.243 55.234 54.000 -0.015 0.000 0.834 157 D CB -0.013 40.775 40.800 -0.019 0.000 0.955 157 D HN 0.325 nan 8.370 nan 0.000 0.465 158 I N -0.073 120.528 120.570 0.050 0.000 2.394 158 I HA -0.238 3.929 4.170 -0.005 0.000 0.251 158 I C 1.961 178.146 176.117 0.114 0.000 1.136 158 I CA 0.618 61.962 61.300 0.073 0.000 1.425 158 I CB -0.073 37.981 38.000 0.090 0.000 1.079 158 I HN -0.118 nan 8.210 nan 0.000 0.425 159 F N 0.977 120.858 119.950 -0.114 0.000 2.293 159 F HA 0.127 4.651 4.527 -0.005 0.000 0.297 159 F C 1.429 177.220 175.800 -0.015 0.000 1.089 159 F CA 0.299 58.236 58.000 -0.105 0.000 1.377 159 F CB -0.277 38.520 39.000 -0.338 0.000 1.051 159 F HN -0.089 nan 8.300 nan 0.000 0.511 160 A N -2.026 120.882 122.820 0.147 0.000 2.330 160 A HA 0.390 4.707 4.320 -0.005 0.000 0.329 160 A C 0.109 177.773 177.584 0.133 0.000 1.135 160 A CA -0.515 51.611 52.037 0.149 0.000 0.817 160 A CB 0.257 19.329 19.000 0.119 0.000 1.269 160 A HN 0.292 nan 8.150 nan 0.000 0.469 161 Y N 0.721 121.052 120.300 0.052 0.000 2.201 161 Y HA 0.057 4.604 4.550 -0.005 0.000 0.292 161 Y C 0.652 176.568 175.900 0.026 0.000 1.119 161 Y CA 1.724 59.845 58.100 0.035 0.000 1.127 161 Y CB 0.242 38.723 38.460 0.036 0.000 1.019 161 Y HN 0.573 nan 8.280 nan 0.000 0.514 162 D N 0.880 121.260 120.400 -0.033 0.000 2.453 162 D HA 0.118 4.754 4.640 -0.005 0.000 0.223 162 D C 0.741 176.996 176.300 -0.076 0.000 1.183 162 D CA 0.045 53.974 54.000 -0.120 0.000 0.933 162 D CB 0.273 41.109 40.800 0.060 0.000 1.038 162 D HN 0.285 nan 8.370 nan 0.000 0.513 163 R N 1.295 121.720 120.500 -0.126 0.000 2.241 163 R HA -0.101 4.236 4.340 -0.005 0.000 0.224 163 R C 1.932 178.201 176.300 -0.051 0.000 1.101 163 R CA 1.037 57.091 56.100 -0.076 0.000 0.995 163 R CB -0.045 30.203 30.300 -0.086 0.000 0.870 163 R HN 0.436 nan 8.270 nan 0.000 0.463 164 S N 0.523 116.194 115.700 -0.048 0.000 2.474 164 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 164 S C 1.824 176.415 174.600 -0.014 0.000 0.997 164 S CA 0.698 58.881 58.200 -0.028 0.000 0.949 164 S CB -0.198 62.989 63.200 -0.022 0.000 0.766 164 S HN 0.280 nan 8.310 nan 0.000 0.517 165 L N 1.182 122.401 121.223 -0.007 0.000 2.418 165 L HA 0.197 4.534 4.340 -0.005 0.000 0.218 165 L C 0.237 177.104 176.870 -0.005 0.000 1.125 165 L CA 0.050 54.895 54.840 0.007 0.000 0.835 165 L CB -0.233 41.845 42.059 0.033 0.000 0.953 165 L HN 0.190 nan 8.230 nan 0.000 0.454 166 V N 1.341 121.243 119.914 -0.021 0.000 2.338 166 V HA 0.090 4.207 4.120 -0.005 0.000 0.255 166 V C 0.689 176.765 176.094 -0.030 0.000 1.082 166 V CA -0.210 62.069 62.300 -0.035 0.000 0.951 166 V CB 0.135 31.931 31.823 -0.046 0.000 1.102 166 V HN 0.333 nan 8.190 nan 0.000 0.489 167 T N -0.154 114.385 114.554 -0.025 0.000 2.944 167 T HA 0.312 4.659 4.350 -0.005 0.000 0.284 167 T C 0.796 175.482 174.700 -0.023 0.000 1.010 167 T CA -0.780 61.308 62.100 -0.020 0.000 1.025 167 T CB 1.701 70.562 68.868 -0.012 0.000 1.079 167 T HN 0.425 nan 8.240 nan 0.000 0.516 168 D N 0.080 120.467 120.400 -0.021 0.000 2.144 168 D HA -0.121 4.516 4.640 -0.005 0.000 0.199 168 D C 1.731 178.021 176.300 -0.017 0.000 0.984 168 D CA 1.278 55.263 54.000 -0.024 0.000 0.834 168 D CB -0.023 40.764 40.800 -0.023 0.000 0.955 168 D HN 0.870 nan 8.370 nan 0.000 0.465 169 E N 0.238 120.432 120.200 -0.010 0.000 2.077 169 E HA -0.171 4.175 4.350 -0.005 0.000 0.193 169 E C 2.166 178.765 176.600 -0.001 0.000 0.989 169 E CA 0.449 56.848 56.400 -0.002 0.000 0.800 169 E CB -0.036 29.665 29.700 0.001 0.000 0.746 169 E HN 0.059 nan 8.360 nan 0.000 0.452 170 L N 0.913 122.130 121.223 -0.010 0.000 2.046 170 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 170 L C 2.285 179.137 176.870 -0.029 0.000 1.077 170 L CA 2.202 57.030 54.840 -0.020 0.000 0.747 170 L CB -0.766 41.275 42.059 -0.030 0.000 0.896 170 L HN 0.189 nan 8.230 nan 0.000 0.432 171 A N -0.431 122.371 122.820 -0.030 0.000 1.902 171 A HA -0.256 4.061 4.320 -0.005 0.000 0.217 171 A C 2.551 180.152 177.584 0.030 0.000 1.181 171 A CA 1.849 53.872 52.037 -0.022 0.000 0.623 171 A CB -0.669 18.312 19.000 -0.031 0.000 0.818 171 A HN 0.518 nan 8.150 nan 0.000 0.443 172 R N -0.359 120.158 120.500 0.028 0.000 2.073 172 R HA -0.067 4.270 4.340 -0.005 0.000 0.234 172 R C 2.021 178.388 176.300 0.111 0.000 1.134 172 R CA 1.615 57.761 56.100 0.076 0.000 0.952 172 R CB -0.403 29.920 30.300 0.037 0.000 0.850 172 R HN 0.523 nan 8.270 nan 0.000 0.433 173 L N 0.340 121.592 121.223 0.047 0.000 2.046 173 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 173 L C 2.629 179.496 176.870 -0.005 0.000 1.077 173 L CA 1.050 55.904 54.840 0.023 0.000 0.747 173 L CB -0.352 41.715 42.059 0.013 0.000 0.896 173 L HN 0.135 nan 8.230 nan 0.000 0.432 174 R N -0.778 119.709 120.500 -0.022 0.000 2.115 174 R HA -0.150 4.187 4.340 -0.005 0.000 0.226 174 R C 2.009 178.267 176.300 -0.069 0.000 1.100 174 R CA 0.993 57.041 56.100 -0.087 0.000 0.980 174 R CB -1.033 29.171 30.300 -0.160 0.000 0.875 174 R HN 0.390 nan 8.270 nan 0.000 0.445 175 Y N 2.123 122.376 120.300 -0.078 0.000 2.145 175 Y HA -0.153 4.394 4.550 -0.005 0.000 0.286 175 Y C 1.826 177.706 175.900 -0.034 0.000 1.145 175 Y CA 1.599 59.691 58.100 -0.014 0.000 1.148 175 Y CB -0.154 38.314 38.460 0.013 0.000 0.981 175 Y HN 0.083 nan 8.280 nan 0.000 0.507 176 E N 0.219 120.307 120.200 -0.186 0.000 2.118 176 E HA -0.216 4.131 4.350 -0.005 0.000 0.195 176 E C 2.360 178.770 176.600 -0.317 0.000 0.992 176 E CA 1.046 57.273 56.400 -0.288 0.000 0.804 176 E CB -0.340 29.310 29.700 -0.083 0.000 0.741 176 E HN 0.612 nan 8.360 nan 0.000 0.458 177 A N 1.299 123.970 122.820 -0.247 0.000 1.933 177 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 177 A C 2.293 179.609 177.584 -0.446 0.000 1.175 177 A CA 1.843 53.692 52.037 -0.312 0.000 0.628 177 A CB -0.587 18.305 19.000 -0.181 0.000 0.814 177 A HN 0.334 nan 8.150 nan 0.000 0.444 178 S N 0.279 115.786 115.700 -0.320 0.000 2.474 178 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 178 S C 1.435 175.924 174.600 -0.184 0.000 0.997 178 S CA 1.042 59.114 58.200 -0.214 0.000 0.949 178 S CB -0.719 62.404 63.200 -0.129 0.000 0.766 178 S HN 0.892 nan 8.310 nan 0.000 0.517 179 I N -1.385 118.979 120.570 -0.344 0.000 3.904 179 I HA 0.320 4.486 4.170 -0.005 0.000 0.333 179 I C 0.089 176.054 176.117 -0.253 0.000 1.361 179 I CA -0.805 60.334 61.300 -0.269 0.000 1.116 179 I CB -0.298 37.476 38.000 -0.377 0.000 1.028 179 I HN 0.088 nan 8.210 nan 0.000 0.398 180 Q N 2.568 122.099 119.800 -0.447 0.000 2.432 180 Q HA 0.205 4.541 4.340 -0.005 0.000 0.264 180 Q C -2.128 173.810 176.000 -0.103 0.000 1.035 180 Q CA -1.726 53.812 55.803 -0.443 0.000 0.908 180 Q CB -0.358 27.756 28.738 -1.040 0.000 1.280 180 Q HN 0.123 nan 8.270 nan 0.000 0.455 181 P HA -0.157 nan 4.420 nan 0.000 0.255 181 P C 0.474 177.908 177.300 0.223 0.000 1.161 181 P CA 1.684 64.850 63.100 0.111 0.000 0.768 181 P CB -0.054 31.707 31.700 0.101 0.000 0.746 182 G N 2.278 111.168 108.800 0.149 0.000 2.212 182 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.266 182 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.266 182 G C 0.899 175.865 174.900 0.110 0.000 0.978 182 G CA 0.072 45.236 45.100 0.107 0.000 0.632 182 G HN 0.372 nan 8.290 nan 0.000 0.537 183 F N 0.574 120.479 119.950 -0.075 0.000 2.051 183 F HA 0.026 4.550 4.527 -0.005 0.000 0.296 183 F C 2.807 178.594 175.800 -0.023 0.000 1.122 183 F CA 2.200 60.145 58.000 -0.092 0.000 1.201 183 F CB -0.688 38.229 39.000 -0.138 0.000 0.978 183 F HN 0.303 nan 8.300 nan 0.000 0.472 184 Q N 0.608 120.537 119.800 0.215 0.000 2.167 184 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 184 Q C 1.779 177.866 176.000 0.145 0.000 0.970 184 Q CA 1.601 57.528 55.803 0.206 0.000 0.855 184 Q CB -0.223 28.609 28.738 0.156 0.000 0.911 184 Q HN 0.337 nan 8.270 nan 0.000 0.438 185 E N -0.471 119.774 120.200 0.075 0.000 2.051 185 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 185 E C 1.966 178.543 176.600 -0.038 0.000 0.991 185 E CA 1.634 58.045 56.400 0.019 0.000 0.799 185 E CB -0.443 29.262 29.700 0.010 0.000 0.748 185 E HN 0.478 nan 8.360 nan 0.000 0.449 186 S N -0.420 115.231 115.700 -0.081 0.000 2.406 186 S HA -0.105 4.362 4.470 -0.005 0.000 0.228 186 S C 1.952 176.379 174.600 -0.289 0.000 1.020 186 S CA 0.442 58.512 58.200 -0.216 0.000 0.965 186 S CB -0.370 62.650 63.200 -0.300 0.000 0.798 186 S HN 0.268 nan 8.310 nan 0.000 0.488 187 F N 3.618 123.401 119.950 -0.277 0.000 2.084 187 F HA -0.024 4.500 4.527 -0.005 0.000 0.296 187 F C 2.708 178.414 175.800 -0.157 0.000 1.111 187 F CA 1.781 59.644 58.000 -0.228 0.000 1.224 187 F CB -0.834 38.148 39.000 -0.030 0.000 0.991 187 F HN 0.398 nan 8.300 nan 0.000 0.471 188 S N -0.729 114.937 115.700 -0.056 0.000 2.442 188 S HA -0.170 4.297 4.470 -0.005 0.000 0.236 188 S C 1.880 176.355 174.600 -0.209 0.000 1.007 188 S CA 1.117 59.256 58.200 -0.102 0.000 0.965 188 S CB -1.169 62.057 63.200 0.043 0.000 0.773 188 S HN 0.491 nan 8.310 nan 0.000 0.504 189 S N -0.354 115.191 115.700 -0.260 0.000 2.556 189 S HA 0.301 4.768 4.470 -0.005 0.000 0.216 189 S C 1.458 175.773 174.600 -0.475 0.000 0.970 189 S CA 0.118 58.157 58.200 -0.270 0.000 0.912 189 S CB -0.159 62.930 63.200 -0.185 0.000 0.790 189 S HN 0.342 nan 8.310 nan 0.000 0.504 190 M N 1.380 120.535 119.600 -0.742 0.000 2.160 190 M HA 0.359 4.836 4.480 -0.005 0.000 0.264 190 M C -0.448 174.910 176.300 -1.570 0.000 1.073 190 M CA 1.288 55.855 55.300 -1.222 0.000 1.142 190 M CB -0.258 31.396 32.600 -1.576 0.000 1.358 190 M HN 0.313 nan 8.290 nan 0.000 0.422 191 F N 0.957 120.374 119.950 -0.888 0.000 2.542 191 F HA 0.448 4.973 4.527 -0.003 0.000 0.323 191 F C -2.236 173.468 175.800 -0.158 0.000 1.411 191 F CA -3.031 54.398 58.000 -0.952 0.000 1.124 191 F CB -0.538 37.657 39.000 -1.341 0.000 1.331 191 F HN 0.036 nan 8.300 nan 0.000 0.560 192 P HA 0.018 nan 4.420 nan 0.000 0.272 192 P C 0.068 177.625 177.300 0.428 0.000 1.223 192 P CA -0.070 63.191 63.100 0.269 0.000 0.784 192 P CB 1.128 32.925 31.700 0.161 0.000 0.923 193 E N 2.223 122.572 120.200 0.249 0.000 2.413 193 E HA 0.085 4.432 4.350 -0.005 0.000 0.263 193 E C -1.618 175.050 176.600 0.113 0.000 1.015 193 E CA -0.983 55.523 56.400 0.177 0.000 0.916 193 E CB -0.388 29.387 29.700 0.126 0.000 0.947 193 E HN 0.420 nan 8.360 nan 0.000 0.440 194 P HA 0.188 nan 4.420 nan 0.000 0.282 194 P C 0.047 177.317 177.300 -0.050 0.000 1.262 194 P CA -0.196 62.904 63.100 0.000 0.000 0.773 194 P CB 0.749 32.419 31.700 -0.050 0.000 0.879 195 R N 1.689 122.253 120.500 0.108 0.000 2.280 195 R HA -0.118 4.218 4.340 -0.005 0.000 0.207 195 R C 1.911 178.278 176.300 0.112 0.000 1.043 195 R CA 0.639 56.890 56.100 0.251 0.000 1.006 195 R CB -0.163 30.464 30.300 0.546 0.000 0.885 195 R HN 0.485 nan 8.270 nan 0.000 0.467 196 Q N 1.672 121.456 119.800 -0.027 0.000 2.181 196 Q HA -0.134 4.203 4.340 -0.005 0.000 0.205 196 Q C 1.693 177.596 176.000 -0.161 0.000 0.980 196 Q CA 1.569 57.325 55.803 -0.078 0.000 0.862 196 Q CB -0.014 28.671 28.738 -0.088 0.000 0.905 196 Q HN 0.225 nan 8.270 nan 0.000 0.429 197 R N -1.198 119.077 120.500 -0.375 0.000 2.105 197 R HA -0.171 4.166 4.340 -0.005 0.000 0.239 197 R C 1.952 178.013 176.300 -0.400 0.000 1.135 197 R CA 1.866 57.622 56.100 -0.572 0.000 0.967 197 R CB -0.445 29.195 30.300 -1.100 0.000 0.861 197 R HN 0.470 nan 8.270 nan 0.000 0.442 198 W N 0.307 121.716 121.300 0.183 0.000 2.476 198 W HA 0.091 4.747 4.660 -0.006 0.000 0.281 198 W C 1.886 178.579 176.519 0.290 0.000 1.230 198 W CA -0.323 57.170 57.345 0.246 0.000 1.287 198 W CB -0.127 29.444 29.460 0.186 0.000 1.108 198 W HN -0.031 nan 8.180 nan 0.000 0.567 199 I N 0.756 121.545 120.570 0.365 0.000 2.179 199 I HA -0.284 3.882 4.170 -0.005 0.000 0.242 199 I C 1.843 178.007 176.117 0.077 0.000 1.088 199 I CA 1.387 62.757 61.300 0.117 0.000 1.357 199 I CB -0.513 37.281 38.000 -0.343 0.000 1.051 199 I HN -0.099 nan 8.210 nan 0.000 0.409 200 D N 1.163 121.585 120.400 0.036 0.000 2.117 200 D HA -0.132 4.504 4.640 -0.005 0.000 0.197 200 D C 2.236 178.613 176.300 0.128 0.000 0.987 200 D CA 1.505 55.529 54.000 0.040 0.000 0.829 200 D CB -0.240 40.552 40.800 -0.015 0.000 0.961 200 D HN 0.334 nan 8.370 nan 0.000 0.460 201 A N 0.397 123.345 122.820 0.214 0.000 1.969 201 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 201 A C 2.233 180.011 177.584 0.322 0.000 1.169 201 A CA 0.784 52.997 52.037 0.294 0.000 0.635 201 A CB -0.627 18.654 19.000 0.468 0.000 0.810 201 A HN 0.220 nan 8.150 nan 0.000 0.445 202 L N -0.763 120.678 121.223 0.363 0.000 2.492 202 L HA 0.121 4.458 4.340 -0.005 0.000 0.223 202 L C 1.507 178.522 176.870 0.242 0.000 1.132 202 L CA 0.051 55.100 54.840 0.348 0.000 0.850 202 L CB -0.416 41.897 42.059 0.423 0.000 0.966 202 L HN 0.401 nan 8.230 nan 0.000 0.454 203 A N -0.507 122.433 122.820 0.199 0.000 2.332 203 A HA 0.517 4.834 4.320 -0.005 0.000 0.258 203 A C 0.169 177.833 177.584 0.133 0.000 1.087 203 A CA -0.108 52.023 52.037 0.156 0.000 0.802 203 A CB 0.560 19.633 19.000 0.120 0.000 1.042 203 A HN 0.112 nan 8.150 nan 0.000 0.489 204 S N -0.174 115.595 115.700 0.115 0.000 2.568 204 S HA 0.578 5.045 4.470 -0.005 0.000 0.302 204 S C 0.321 174.968 174.600 0.079 0.000 1.082 204 S CA -0.253 58.004 58.200 0.095 0.000 1.009 204 S CB 1.505 64.760 63.200 0.091 0.000 1.069 204 S HN 1.160 nan 8.310 nan 0.000 0.500 205 S N 1.344 117.083 115.700 0.065 0.000 2.579 205 S HA 0.138 4.605 4.470 -0.005 0.000 0.275 205 S C 0.385 175.014 174.600 0.049 0.000 1.345 205 S CA -0.320 57.912 58.200 0.053 0.000 1.031 205 S CB 0.314 63.539 63.200 0.043 0.000 0.892 205 S HN 0.609 nan 8.310 nan 0.000 0.529 206 D N 1.713 122.139 120.400 0.044 0.000 2.123 206 D HA -0.104 4.533 4.640 -0.005 0.000 0.196 206 D C 1.795 178.116 176.300 0.034 0.000 0.992 206 D CA 1.746 55.769 54.000 0.039 0.000 0.833 206 D CB -0.406 40.414 40.800 0.033 0.000 0.954 206 D HN 0.741 nan 8.370 nan 0.000 0.455 207 E N 0.776 120.995 120.200 0.030 0.000 2.058 207 E HA -0.145 4.202 4.350 -0.005 0.000 0.194 207 E C 1.699 178.316 176.600 0.028 0.000 0.997 207 E CA 1.111 57.526 56.400 0.026 0.000 0.801 207 E CB -0.284 29.430 29.700 0.022 0.000 0.746 207 E HN 0.289 nan 8.360 nan 0.000 0.450 208 D N -0.106 120.313 120.400 0.033 0.000 2.117 208 D HA -0.062 4.575 4.640 -0.005 0.000 0.198 208 D C 2.016 178.339 176.300 0.039 0.000 0.982 208 D CA 0.677 54.697 54.000 0.034 0.000 0.828 208 D CB -0.215 40.608 40.800 0.039 0.000 0.967 208 D HN 0.175 nan 8.370 nan 0.000 0.464 209 I N 0.843 121.440 120.570 0.045 0.000 2.264 209 I HA -0.252 3.915 4.170 -0.005 0.000 0.248 209 I C 2.056 178.198 176.117 0.041 0.000 1.111 209 I CA 1.089 62.418 61.300 0.048 0.000 1.382 209 I CB -0.176 37.857 38.000 0.053 0.000 1.060 209 I HN -0.046 nan 8.210 nan 0.000 0.418 210 K N 0.279 120.700 120.400 0.035 0.000 2.280 210 K HA -0.140 4.177 4.320 -0.005 0.000 0.202 210 K C 1.942 178.559 176.600 0.028 0.000 1.047 210 K CA 1.808 58.112 56.287 0.029 0.000 0.942 210 K CB -0.269 32.245 32.500 0.024 0.000 0.739 210 K HN 0.505 nan 8.250 nan 0.000 0.457 211 T N -1.035 113.537 114.554 0.029 0.000 3.088 211 T HA 0.089 4.436 4.350 -0.005 0.000 0.259 211 T C 0.740 175.459 174.700 0.031 0.000 1.122 211 T CA -0.123 61.993 62.100 0.026 0.000 1.095 211 T CB -0.214 68.667 68.868 0.022 0.000 0.930 211 T HN -0.023 nan 8.240 nan 0.000 0.508 212 L N 3.351 124.597 121.223 0.038 0.000 2.534 212 L HA 0.183 4.520 4.340 -0.005 0.000 0.271 212 L C -0.921 175.976 176.870 0.046 0.000 1.178 212 L CA -1.201 53.666 54.840 0.046 0.000 0.907 212 L CB 0.542 42.634 42.059 0.056 0.000 1.164 212 L HN 0.155 nan 8.230 nan 0.000 0.482 213 P HA 0.034 nan 4.420 nan 0.000 0.257 213 P C -0.321 177.011 177.300 0.054 0.000 1.241 213 P CA -0.069 63.057 63.100 0.043 0.000 0.816 213 P CB 0.255 31.976 31.700 0.035 0.000 1.150 214 N N 1.580 120.321 118.700 0.069 0.000 2.492 214 N HA 0.053 4.790 4.740 -0.005 0.000 0.262 214 N C 0.328 175.907 175.510 0.114 0.000 1.202 214 N CA 0.139 53.243 53.050 0.090 0.000 0.926 214 N CB 0.136 38.688 38.487 0.107 0.000 1.078 214 N HN -0.026 nan 8.380 nan 0.000 0.454 215 E N 1.044 121.319 120.200 0.126 0.000 2.366 215 E HA 0.105 4.452 4.350 -0.005 0.000 0.266 215 E C -0.406 176.409 176.600 0.358 0.000 1.015 215 E CA 0.465 56.979 56.400 0.190 0.000 0.906 215 E CB 0.452 30.217 29.700 0.109 0.000 0.979 215 E HN 0.483 nan 8.360 nan 0.000 0.443 216 T N 3.036 117.772 114.554 0.304 0.000 2.886 216 T HA 0.408 4.755 4.350 -0.005 0.000 0.292 216 T C -0.742 173.885 174.700 -0.122 0.000 1.012 216 T CA -0.675 61.539 62.100 0.191 0.000 0.982 216 T CB 1.210 70.134 68.868 0.093 0.000 1.018 216 T HN 0.197 nan 8.240 nan 0.000 0.451 217 L N 4.168 125.109 121.223 -0.470 0.000 2.316 217 L HA 0.646 4.983 4.340 -0.005 0.000 0.280 217 L C -1.228 175.445 176.870 -0.328 0.000 1.006 217 L CA -0.555 53.862 54.840 -0.706 0.000 0.836 217 L CB 0.364 41.540 42.059 -1.471 0.000 1.221 217 L HN 0.628 nan 8.230 nan 0.000 0.418 218 I N 6.387 126.841 120.570 -0.193 0.000 2.315 218 I HA 0.403 4.570 4.170 -0.005 0.000 0.291 218 I C -0.329 175.759 176.117 -0.049 0.000 1.006 218 I CA -0.245 61.012 61.300 -0.073 0.000 1.265 218 I CB 1.142 39.123 38.000 -0.031 0.000 1.387 218 I HN 0.505 nan 8.210 nan 0.000 0.475 219 I N 5.583 126.168 120.570 0.023 0.000 2.569 219 I HA 0.464 4.630 4.170 -0.005 0.000 0.296 219 I C -0.719 175.487 176.117 0.147 0.000 1.028 219 I CA -0.577 60.775 61.300 0.086 0.000 1.082 219 I CB 2.009 40.125 38.000 0.192 0.000 1.264 219 I HN 0.594 nan 8.210 nan 0.000 0.429 220 H N 2.124 121.230 119.070 0.060 0.000 3.046 220 H HA 0.548 5.101 4.556 -0.005 0.000 0.361 220 H C -0.470 174.921 175.328 0.105 0.000 1.235 220 H CA -0.509 55.574 56.048 0.059 0.000 1.146 220 H CB 2.107 31.863 29.762 -0.011 0.000 1.859 220 H HN 0.686 nan 8.280 nan 0.000 0.548 221 G N 1.998 110.919 108.800 0.201 0.000 2.332 221 G HA2 0.180 4.137 3.960 -0.005 0.000 0.310 221 G HA3 0.180 4.137 3.960 -0.005 0.000 0.310 221 G C 0.609 175.640 174.900 0.217 0.000 1.123 221 G CA -0.565 44.658 45.100 0.206 0.000 0.873 221 G HN 0.797 nan 8.290 nan 0.000 0.460 222 R N 1.272 121.841 120.500 0.116 0.000 2.103 222 R HA -0.140 4.197 4.340 -0.005 0.000 0.242 222 R C 1.225 177.562 176.300 0.062 0.000 1.142 222 R CA 1.790 57.921 56.100 0.053 0.000 0.960 222 R CB 0.091 30.389 30.300 -0.004 0.000 0.858 222 R HN 0.536 nan 8.270 nan 0.000 0.439 223 E N 0.799 121.045 120.200 0.076 0.000 2.445 223 E HA 0.012 4.359 4.350 -0.005 0.000 0.189 223 E C -0.722 175.932 176.600 0.091 0.000 1.069 223 E CA -0.057 56.403 56.400 0.101 0.000 0.871 223 E CB 0.045 29.862 29.700 0.195 0.000 0.991 223 E HN 0.217 nan 8.360 nan 0.000 0.481 224 D N 1.249 121.707 120.400 0.098 0.000 2.502 224 D HA -0.093 4.544 4.640 -0.005 0.000 0.249 224 D C 0.357 176.637 176.300 -0.034 0.000 1.188 224 D CA 0.564 54.590 54.000 0.045 0.000 0.890 224 D CB 0.726 41.590 40.800 0.106 0.000 1.140 224 D HN 0.218 nan 8.370 nan 0.000 0.505 225 Q N 2.117 121.859 119.800 -0.097 0.000 2.408 225 Q HA 0.035 4.371 4.340 -0.005 0.000 0.205 225 Q C 1.600 177.472 176.000 -0.213 0.000 0.919 225 Q CA 0.134 55.869 55.803 -0.113 0.000 0.932 225 Q CB 0.861 29.558 28.738 -0.068 0.000 1.058 225 Q HN 0.382 nan 8.270 nan 0.000 0.517 226 V N -0.464 119.204 119.914 -0.411 0.000 2.403 226 V HA 0.037 4.153 4.120 -0.005 0.000 0.239 226 V C 0.788 176.585 176.094 -0.496 0.000 1.041 226 V CA 0.628 62.584 62.300 -0.573 0.000 1.051 226 V CB 0.536 31.655 31.823 -1.174 0.000 0.704 226 V HN -0.056 nan 8.190 nan 0.000 0.472 227 V N 3.469 123.057 119.914 -0.544 0.000 2.384 227 V HA 0.382 4.499 4.120 -0.005 0.000 0.287 227 V C -2.440 173.494 176.094 -0.266 0.000 1.020 227 V CA -1.908 60.061 62.300 -0.552 0.000 0.850 227 V CB 1.603 33.201 31.823 -0.374 0.000 0.987 227 V HN 0.312 nan 8.190 nan 0.000 0.436 228 P HA 0.047 nan 4.420 nan 0.000 0.271 228 P C 0.754 177.843 177.300 -0.352 0.000 1.216 228 P CA -0.241 62.717 63.100 -0.236 0.000 0.776 228 P CB 1.416 32.991 31.700 -0.209 0.000 0.881 229 L N 4.037 125.012 121.223 -0.414 0.000 2.129 229 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 229 L C 2.418 178.999 176.870 -0.480 0.000 1.087 229 L CA 2.648 57.038 54.840 -0.751 0.000 0.757 229 L CB -1.597 40.240 42.059 -0.371 0.000 0.896 229 L HN 0.489 nan 8.230 nan 0.000 0.434 230 S N -2.114 113.422 115.700 -0.273 0.000 2.402 230 S HA -0.252 4.215 4.470 -0.005 0.000 0.233 230 S C 2.158 176.674 174.600 -0.140 0.000 1.030 230 S CA 1.445 59.547 58.200 -0.163 0.000 1.003 230 S CB -1.125 62.020 63.200 -0.092 0.000 0.813 230 S HN 0.614 nan 8.310 nan 0.000 0.477 231 S N 1.251 116.842 115.700 -0.181 0.000 2.368 231 S HA -0.056 4.411 4.470 -0.005 0.000 0.224 231 S C 2.033 176.596 174.600 -0.062 0.000 1.029 231 S CA 1.455 59.605 58.200 -0.084 0.000 0.988 231 S CB -0.800 62.307 63.200 -0.155 0.000 0.838 231 S HN 0.605 nan 8.310 nan 0.000 0.462 232 S N 1.153 116.764 115.700 -0.148 0.000 2.428 232 S HA 0.182 4.649 4.470 -0.005 0.000 0.230 232 S C 1.697 176.251 174.600 -0.076 0.000 1.014 232 S CA 0.709 58.872 58.200 -0.062 0.000 0.957 232 S CB -0.325 62.862 63.200 -0.022 0.000 0.784 232 S HN 0.460 nan 8.310 nan 0.000 0.499 233 L N 0.811 121.962 121.223 -0.120 0.000 2.093 233 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 233 L C 2.679 179.521 176.870 -0.046 0.000 1.085 233 L CA 1.078 55.866 54.840 -0.086 0.000 0.755 233 L CB -0.383 41.618 42.059 -0.097 0.000 0.904 233 L HN 0.183 nan 8.230 nan 0.000 0.435 234 R N 0.887 121.368 120.500 -0.031 0.000 2.075 234 R HA -0.111 4.226 4.340 -0.005 0.000 0.232 234 R C 2.129 178.436 176.300 0.012 0.000 1.126 234 R CA 1.548 57.647 56.100 -0.001 0.000 0.963 234 R CB -0.734 29.578 30.300 0.021 0.000 0.858 234 R HN 0.244 nan 8.270 nan 0.000 0.435 235 L N -0.694 120.540 121.223 0.018 0.000 2.083 235 L HA -0.055 4.282 4.340 -0.005 0.000 0.209 235 L C 2.317 179.195 176.870 0.014 0.000 1.083 235 L CA 1.498 56.356 54.840 0.030 0.000 0.752 235 L CB -0.805 41.280 42.059 0.044 0.000 0.899 235 L HN 0.467 nan 8.230 nan 0.000 0.433 236 G N -0.520 108.277 108.800 -0.005 0.000 2.443 236 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.219 236 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.219 236 G C 1.411 176.305 174.900 -0.009 0.000 1.131 236 G CA 0.351 45.442 45.100 -0.015 0.000 0.775 236 G HN 0.441 nan 8.290 nan 0.000 0.547 237 E N -0.190 120.006 120.200 -0.006 0.000 2.216 237 E HA 0.082 4.429 4.350 -0.005 0.000 0.192 237 E C 2.387 178.991 176.600 0.007 0.000 0.988 237 E CA 0.205 56.603 56.400 -0.003 0.000 0.834 237 E CB -0.011 29.686 29.700 -0.003 0.000 0.772 237 E HN 0.400 nan 8.360 nan 0.000 0.479 238 L N 0.644 121.875 121.223 0.014 0.000 2.168 238 L HA 0.099 4.436 4.340 -0.005 0.000 0.203 238 L C 1.136 178.021 176.870 0.024 0.000 1.078 238 L CA 0.253 55.106 54.840 0.022 0.000 0.780 238 L CB 0.083 42.160 42.059 0.031 0.000 0.939 238 L HN 0.017 nan 8.230 nan 0.000 0.451 239 I N 0.823 121.408 120.570 0.025 0.000 2.396 239 I HA -0.051 4.116 4.170 -0.005 0.000 0.289 239 I C 0.948 177.081 176.117 0.025 0.000 1.056 239 I CA -0.064 61.254 61.300 0.031 0.000 1.365 239 I CB 1.242 39.263 38.000 0.036 0.000 1.407 239 I HN 0.068 nan 8.210 nan 0.000 0.509 240 D N 5.275 125.692 120.400 0.028 0.000 2.078 240 D HA -0.143 4.494 4.640 -0.005 0.000 0.193 240 D C 1.153 177.470 176.300 0.028 0.000 0.990 240 D CA 1.631 55.646 54.000 0.025 0.000 0.827 240 D CB 0.293 41.108 40.800 0.025 0.000 0.975 240 D HN 0.388 nan 8.370 nan 0.000 0.451 241 R N 0.153 120.678 120.500 0.041 0.000 4.496 241 R HA 0.510 4.847 4.340 -0.005 0.000 0.211 241 R C -0.665 175.673 176.300 0.063 0.000 1.738 241 R CA -0.385 55.747 56.100 0.053 0.000 1.528 241 R CB 0.596 30.935 30.300 0.065 0.000 1.414 241 R HN 0.068 nan 8.270 nan 0.000 0.812 242 A N 1.070 123.910 122.820 0.034 0.000 2.354 242 A HA 0.535 4.852 4.320 -0.005 0.000 0.321 242 A C -0.642 176.930 177.584 -0.019 0.000 1.125 242 A CA -0.642 51.401 52.037 0.009 0.000 0.799 242 A CB 1.426 20.425 19.000 -0.002 0.000 1.293 242 A HN 0.391 nan 8.150 nan 0.000 0.452 243 Q N -0.366 119.392 119.800 -0.070 0.000 2.372 243 Q HA 0.582 4.919 4.340 -0.005 0.000 0.273 243 Q C -1.813 174.115 176.000 -0.120 0.000 1.078 243 Q CA -0.756 54.991 55.803 -0.093 0.000 0.806 243 Q CB 2.757 31.420 28.738 -0.126 0.000 1.332 243 Q HN 0.624 nan 8.270 nan 0.000 0.435 244 L N 1.408 122.569 121.223 -0.102 0.000 2.362 244 L HA 0.520 4.857 4.340 -0.005 0.000 0.275 244 L C -1.701 175.093 176.870 -0.126 0.000 0.998 244 L CA -0.265 54.512 54.840 -0.106 0.000 0.820 244 L CB 1.583 43.584 42.059 -0.096 0.000 1.270 244 L HN 0.696 nan 8.230 nan 0.000 0.415 245 H N 3.441 122.365 119.070 -0.243 0.000 2.800 245 H HA 0.696 5.249 4.556 -0.005 0.000 0.322 245 H C -1.573 173.503 175.328 -0.418 0.000 0.979 245 H CA -0.516 55.312 56.048 -0.367 0.000 1.277 245 H CB 1.491 30.968 29.762 -0.476 0.000 1.484 245 H HN 0.469 nan 8.280 nan 0.000 0.512 246 V N 6.307 125.882 119.914 -0.564 0.000 2.398 246 V HA 0.260 4.377 4.120 -0.005 0.000 0.286 246 V C -0.563 175.295 176.094 -0.393 0.000 1.026 246 V CA -0.608 61.495 62.300 -0.328 0.000 0.868 246 V CB 0.727 32.433 31.823 -0.195 0.000 0.982 246 V HN 0.604 nan 8.190 nan 0.000 0.443 247 F N 2.876 122.828 119.950 0.003 0.000 2.405 247 F HA 0.641 5.165 4.527 -0.005 0.000 0.355 247 F C 1.107 176.868 175.800 -0.066 0.000 1.121 247 F CA -0.415 57.583 58.000 -0.003 0.000 1.112 247 F CB 1.238 40.269 39.000 0.050 0.000 1.126 247 F HN 0.589 nan 8.300 nan 0.000 0.481 248 G N 1.922 110.767 108.800 0.076 0.000 2.539 248 G HA2 0.388 4.345 3.960 -0.005 0.000 0.258 248 G HA3 0.388 4.345 3.960 -0.005 0.000 0.258 248 G C 0.029 174.823 174.900 -0.176 0.000 1.202 248 G CA -0.809 44.260 45.100 -0.052 0.000 0.851 248 G HN 0.804 nan 8.290 nan 0.000 0.556 249 R N -2.068 118.163 120.500 -0.448 0.000 3.336 249 R HA -0.186 4.151 4.340 -0.005 0.000 0.260 249 R C -0.419 175.416 176.300 -0.774 0.000 1.032 249 R CA 0.653 56.045 56.100 -1.180 0.000 0.693 249 R CB -2.212 27.615 30.300 -0.788 0.000 1.134 249 R HN 0.548 nan 8.270 nan 0.000 0.433 250 C N -1.144 117.946 119.300 -0.352 0.000 2.891 250 C HA 0.720 5.177 4.460 -0.005 0.000 0.342 250 C C 1.114 176.156 174.990 0.085 0.000 1.126 250 C CA 0.146 59.142 59.018 -0.037 0.000 1.322 250 C CB 1.507 29.261 27.740 0.022 0.000 1.763 250 C HN 0.633 nan 8.230 nan 0.000 0.491 251 G N 1.507 110.393 108.800 0.144 0.000 3.075 251 G HA2 0.248 4.205 3.960 -0.005 0.000 0.156 251 G HA3 0.248 4.205 3.960 -0.005 0.000 0.156 251 G C 0.296 175.246 174.900 0.084 0.000 1.403 251 G CA 0.280 45.460 45.100 0.133 0.000 1.033 251 G HN 0.881 nan 8.290 nan 0.000 0.589 252 H N -1.577 117.432 119.070 -0.102 0.000 2.526 252 H HA 0.189 4.742 4.556 -0.005 0.000 0.274 252 H C 0.258 175.575 175.328 -0.019 0.000 0.999 252 H CA -0.348 55.550 56.048 -0.249 0.000 1.157 252 H CB -0.018 29.371 29.762 -0.622 0.000 1.407 252 H HN 0.385 nan 8.280 nan 0.000 0.568 253 W N 1.134 122.316 121.300 -0.197 0.000 2.390 253 W HA 0.086 4.742 4.660 -0.005 0.000 0.397 253 W C 0.325 176.694 176.519 -0.251 0.000 0.839 253 W CA -0.171 57.060 57.345 -0.189 0.000 2.576 253 W CB 0.658 30.108 29.460 -0.016 0.000 1.346 253 W HN 0.105 nan 8.180 nan 0.000 0.708 254 T N 0.542 114.972 114.554 -0.206 0.000 2.649 254 T HA -0.374 3.973 4.350 -0.005 0.000 0.268 254 T C 2.196 176.533 174.700 -0.604 0.000 1.036 254 T CA 2.230 64.143 62.100 -0.310 0.000 1.157 254 T CB -0.178 68.607 68.868 -0.138 0.000 0.861 254 T HN 0.384 nan 8.240 nan 0.000 0.445 255 Q N 0.656 119.870 119.800 -0.977 0.000 2.364 255 Q HA -0.075 4.262 4.340 -0.005 0.000 0.209 255 Q C 1.911 177.469 176.000 -0.737 0.000 0.977 255 Q CA 1.237 56.305 55.803 -1.225 0.000 0.885 255 Q CB -0.316 27.652 28.738 -1.284 0.000 0.941 255 Q HN 0.458 nan 8.270 nan 0.000 0.464 256 I N 0.602 120.728 120.570 -0.740 0.000 3.172 256 I HA 0.029 4.196 4.170 -0.005 0.000 0.278 256 I C 1.959 177.932 176.117 -0.239 0.000 1.174 256 I CA 0.487 61.484 61.300 -0.506 0.000 1.445 256 I CB -0.511 37.080 38.000 -0.681 0.000 1.175 256 I HN 0.190 nan 8.210 nan 0.000 0.447 257 E N 0.947 121.031 120.200 -0.192 0.000 2.107 257 E HA -0.098 4.249 4.350 -0.005 0.000 0.191 257 E C 0.625 177.127 176.600 -0.164 0.000 0.982 257 E CA 0.755 57.105 56.400 -0.085 0.000 0.809 257 E CB 0.141 29.834 29.700 -0.011 0.000 0.756 257 E HN 0.421 nan 8.360 nan 0.000 0.459 258 Q N 0.431 120.055 119.800 -0.295 0.000 2.324 258 Q HA 0.185 4.522 4.340 -0.005 0.000 0.373 258 Q C 0.527 176.365 176.000 -0.270 0.000 0.909 258 Q CA -0.009 55.571 55.803 -0.371 0.000 1.135 258 Q CB 1.217 29.464 28.738 -0.817 0.000 1.313 258 Q HN 0.111 nan 8.270 nan 0.000 0.417 259 T N 1.106 115.551 114.554 -0.180 0.000 2.565 259 T HA -0.206 4.141 4.350 -0.005 0.000 0.265 259 T C 1.190 175.897 174.700 0.011 0.000 1.082 259 T CA 2.008 64.054 62.100 -0.090 0.000 1.173 259 T CB 0.013 68.829 68.868 -0.086 0.000 0.864 259 T HN 0.365 nan 8.240 nan 0.000 0.425 260 D N 0.655 121.047 120.400 -0.013 0.000 2.123 260 D HA -0.060 4.577 4.640 -0.005 0.000 0.196 260 D C 2.430 178.742 176.300 0.019 0.000 0.992 260 D CA 1.021 55.030 54.000 0.014 0.000 0.833 260 D CB -0.300 40.503 40.800 0.005 0.000 0.954 260 D HN 0.373 nan 8.370 nan 0.000 0.455 261 R N -0.374 120.120 120.500 -0.010 0.000 2.073 261 R HA -0.094 4.242 4.340 -0.005 0.000 0.234 261 R C 2.338 178.681 176.300 0.071 0.000 1.134 261 R CA 0.766 56.882 56.100 0.027 0.000 0.952 261 R CB -0.506 29.808 30.300 0.023 0.000 0.850 261 R HN 0.176 nan 8.270 nan 0.000 0.433 262 F N 2.428 122.312 119.950 -0.110 0.000 2.069 262 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 262 F C 1.861 177.635 175.800 -0.043 0.000 1.113 262 F CA 1.592 59.566 58.000 -0.042 0.000 1.214 262 F CB -0.221 38.712 39.000 -0.113 0.000 0.978 262 F HN -0.052 nan 8.300 nan 0.000 0.474 263 N N 0.569 119.337 118.700 0.114 0.000 2.120 263 N HA -0.155 4.581 4.740 -0.005 0.000 0.188 263 N C 1.991 177.456 175.510 -0.074 0.000 1.024 263 N CA 1.390 54.455 53.050 0.025 0.000 0.852 263 N CB -0.508 38.056 38.487 0.128 0.000 1.003 263 N HN 0.361 nan 8.380 nan 0.000 0.424 264 R N 0.496 120.966 120.500 -0.049 0.000 2.073 264 R HA 0.016 4.353 4.340 -0.005 0.000 0.234 264 R C 2.325 178.539 176.300 -0.143 0.000 1.134 264 R CA 0.806 56.867 56.100 -0.065 0.000 0.952 264 R CB -0.415 29.864 30.300 -0.036 0.000 0.850 264 R HN 0.199 nan 8.270 nan 0.000 0.433 265 L N 0.045 121.142 121.223 -0.209 0.000 2.017 265 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 265 L C 2.383 179.032 176.870 -0.368 0.000 1.073 265 L CA 1.174 55.836 54.840 -0.297 0.000 0.745 265 L CB -0.378 41.449 42.059 -0.388 0.000 0.894 265 L HN 0.072 nan 8.230 nan 0.000 0.432 266 V N -0.971 118.630 119.914 -0.522 0.000 2.307 266 V HA -0.237 3.880 4.120 -0.005 0.000 0.245 266 V C 2.377 178.146 176.094 -0.541 0.000 1.045 266 V CA 1.436 63.334 62.300 -0.670 0.000 1.024 266 V CB -0.187 31.156 31.823 -0.800 0.000 0.651 266 V HN 0.187 nan 8.190 nan 0.000 0.449 267 V N 0.015 119.777 119.914 -0.253 0.000 2.295 267 V HA -0.278 3.839 4.120 -0.005 0.000 0.246 267 V C 2.419 178.476 176.094 -0.061 0.000 1.049 267 V CA 2.177 64.450 62.300 -0.045 0.000 1.024 267 V CB -0.683 31.169 31.823 0.048 0.000 0.648 267 V HN 0.624 nan 8.190 nan 0.000 0.447 268 E N -0.695 119.439 120.200 -0.109 0.000 2.150 268 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 268 E C 2.036 178.604 176.600 -0.054 0.000 0.985 268 E CA 1.366 57.718 56.400 -0.081 0.000 0.814 268 E CB -0.220 29.431 29.700 -0.081 0.000 0.752 268 E HN 0.626 nan 8.360 nan 0.000 0.466 269 F N 0.836 120.610 119.950 -0.294 0.000 2.102 269 F HA -0.192 4.332 4.527 -0.005 0.000 0.298 269 F C 1.725 177.395 175.800 -0.217 0.000 1.105 269 F CA 1.259 59.069 58.000 -0.318 0.000 1.239 269 F CB -0.170 38.521 39.000 -0.515 0.000 0.991 269 F HN -0.094 nan 8.300 nan 0.000 0.474 270 F N 0.853 120.581 119.950 -0.371 0.000 2.259 270 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 270 F C 2.255 177.949 175.800 -0.176 0.000 1.088 270 F CA 1.092 58.758 58.000 -0.557 0.000 1.358 270 F CB -1.759 36.821 39.000 -0.701 0.000 1.040 270 F HN 0.081 nan 8.300 nan 0.000 0.505 271 N N -0.014 118.774 118.700 0.147 0.000 2.205 271 N HA -0.204 4.533 4.740 -0.005 0.000 0.186 271 N C 1.773 177.292 175.510 0.016 0.000 1.015 271 N CA 0.843 53.958 53.050 0.110 0.000 0.862 271 N CB -0.196 38.291 38.487 -0.000 0.000 0.986 271 N HN 0.386 nan 8.380 nan 0.000 0.429 272 E N 0.818 120.985 120.200 -0.054 0.000 2.153 272 E HA -0.085 4.261 4.350 -0.005 0.000 0.194 272 E C 0.751 177.314 176.600 -0.062 0.000 0.988 272 E CA 0.235 56.592 56.400 -0.072 0.000 0.811 272 E CB 0.088 29.721 29.700 -0.112 0.000 0.746 272 E HN 0.325 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.778 122.820 -0.070 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 273 A CB 0.000 19.027 19.000 0.044 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486