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 1iup_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 52.951 53.050 -0.165 0.000 0.885 3 N CB 0.000 38.350 38.487 -0.228 0.000 1.341 4 L N 1.968 123.063 121.223 -0.214 0.000 2.450 4 L HA -0.030 4.307 4.340 -0.006 0.000 0.224 4 L C 1.627 178.153 176.870 -0.573 0.000 1.149 4 L CA 0.995 55.593 54.840 -0.403 0.000 0.816 4 L CB 0.033 41.826 42.059 -0.444 0.000 0.932 4 L HN 0.561 nan 8.230 nan 0.000 0.449 5 E N 0.162 120.213 120.200 -0.249 0.000 2.347 5 E HA 0.021 4.368 4.350 -0.006 0.000 0.196 5 E C 0.519 177.148 176.600 0.048 0.000 1.008 5 E CA 0.238 56.670 56.400 0.053 0.000 0.852 5 E CB 0.218 30.142 29.700 0.372 0.000 0.783 5 E HN 0.470 nan 8.360 nan 0.000 0.505 6 I N 0.769 121.159 120.570 -0.300 0.000 2.342 6 I HA 0.170 4.336 4.170 -0.006 0.000 0.291 6 I C 0.849 176.804 176.117 -0.270 0.000 1.010 6 I CA -0.405 60.672 61.300 -0.370 0.000 1.308 6 I CB 1.509 39.188 38.000 -0.536 0.000 1.400 6 I HN -0.024 nan 8.210 nan 0.000 0.488 7 G N 5.868 114.435 108.800 -0.388 0.000 3.387 7 G HA2 0.412 4.369 3.960 -0.006 0.000 0.194 7 G HA3 0.412 4.369 3.960 -0.006 0.000 0.194 7 G C -0.428 174.234 174.900 -0.397 0.000 1.417 7 G CA -0.405 44.364 45.100 -0.551 0.000 0.777 7 G HN 0.434 nan 8.290 nan 0.000 0.721 8 K N -0.254 119.820 120.400 -0.542 0.000 2.132 8 K HA 0.624 4.940 4.320 -0.006 0.000 0.241 8 K C -0.748 175.755 176.600 -0.162 0.000 1.000 8 K CA -0.311 55.726 56.287 -0.416 0.000 0.911 8 K CB 1.744 33.840 32.500 -0.674 0.000 1.093 8 K HN 0.316 nan 8.250 nan 0.000 0.460 9 S N 0.987 116.732 115.700 0.075 0.000 2.513 9 S HA 0.699 5.165 4.470 -0.006 0.000 0.299 9 S C -1.251 173.528 174.600 0.298 0.000 1.087 9 S CA -0.771 57.560 58.200 0.218 0.000 1.012 9 S CB 0.530 63.796 63.200 0.109 0.000 1.044 9 S HN 0.554 nan 8.310 nan 0.000 0.485 10 I N 3.438 124.154 120.570 0.244 0.000 2.841 10 I HA 0.452 4.619 4.170 -0.006 0.000 0.298 10 I C -1.798 174.353 176.117 0.057 0.000 1.304 10 I CA -1.030 60.335 61.300 0.109 0.000 1.019 10 I CB 1.748 39.728 38.000 -0.034 0.000 1.282 10 I HN 0.661 nan 8.210 nan 0.000 0.432 11 L N 7.031 128.277 121.223 0.038 0.000 2.313 11 L HA 0.730 5.067 4.340 -0.006 0.000 0.282 11 L C -0.434 176.452 176.870 0.027 0.000 1.092 11 L CA 0.350 55.213 54.840 0.040 0.000 0.831 11 L CB 0.766 42.843 42.059 0.031 0.000 1.159 11 L HN 0.610 nan 8.230 nan 0.000 0.442 12 A N 4.840 127.700 122.820 0.066 0.000 2.375 12 A HA 0.709 5.026 4.320 -0.006 0.000 0.295 12 A C 0.542 178.215 177.584 0.149 0.000 1.066 12 A CA -0.199 51.885 52.037 0.078 0.000 0.722 12 A CB 1.110 20.142 19.000 0.053 0.000 1.206 12 A HN 1.984 nan 8.150 nan 0.000 0.435 13 A N 1.477 124.357 122.820 0.101 0.000 2.783 13 A HA 0.239 4.556 4.320 -0.006 0.000 0.292 13 A C 2.042 179.673 177.584 0.078 0.000 1.495 13 A CA 1.927 54.027 52.037 0.105 0.000 0.787 13 A CB -1.707 17.399 19.000 0.177 0.000 1.017 13 A HN 3.135 nan 8.150 nan 0.000 0.516 14 G N -3.894 104.938 108.800 0.054 0.000 2.162 14 G HA2 0.020 3.977 3.960 -0.006 0.000 0.260 14 G HA3 0.020 3.977 3.960 -0.006 0.000 0.260 14 G C 0.260 175.169 174.900 0.014 0.000 0.976 14 G CA 0.637 45.756 45.100 0.033 0.000 0.655 14 G HN 1.899 nan 8.290 nan 0.000 0.533 15 V N 0.863 120.787 119.914 0.016 0.000 2.487 15 V HA 0.618 4.734 4.120 -0.006 0.000 0.298 15 V C 0.415 176.533 176.094 0.039 0.000 1.028 15 V CA -1.056 61.225 62.300 -0.032 0.000 0.860 15 V CB 1.795 33.505 31.823 -0.187 0.000 0.991 15 V HN 0.336 nan 8.190 nan 0.000 0.427 16 L N 5.047 126.290 121.223 0.033 0.000 2.500 16 L HA 0.331 4.667 4.340 -0.006 0.000 0.272 16 L C 0.422 177.366 176.870 0.123 0.000 1.149 16 L CA 1.281 56.166 54.840 0.074 0.000 0.897 16 L CB 0.505 42.600 42.059 0.061 0.000 1.178 16 L HN 0.818 nan 8.230 nan 0.000 0.473 17 T N 4.251 118.911 114.554 0.177 0.000 2.797 17 T HA 0.289 4.636 4.350 -0.006 0.000 0.279 17 T C -0.284 174.597 174.700 0.302 0.000 0.991 17 T CA -0.570 61.685 62.100 0.258 0.000 0.979 17 T CB 0.980 70.020 68.868 0.287 0.000 0.943 17 T HN 0.566 nan 8.240 nan 0.000 0.444 18 N N 2.461 121.352 118.700 0.318 0.000 2.472 18 N HA 0.466 5.202 4.740 -0.006 0.000 0.277 18 N C -1.104 174.626 175.510 0.368 0.000 1.081 18 N CA -0.366 52.861 53.050 0.294 0.000 0.973 18 N CB 0.306 38.976 38.487 0.304 0.000 1.105 18 N HN 0.680 nan 8.380 nan 0.000 0.470 19 Y N -0.195 120.105 120.300 -0.000 0.000 2.656 19 Y HA 0.512 5.058 4.550 -0.006 0.000 0.334 19 Y C -1.657 174.126 175.900 -0.195 0.000 1.179 19 Y CA -1.199 56.916 58.100 0.025 0.000 1.050 19 Y CB 0.636 39.141 38.460 0.075 0.000 1.308 19 Y HN 0.494 nan 8.280 nan 0.000 0.456 20 H N 0.744 119.857 119.070 0.073 0.000 2.569 20 H HA 0.590 5.142 4.556 -0.006 0.000 0.357 20 H C -1.460 173.905 175.328 0.060 0.000 1.153 20 H CA -0.757 55.272 56.048 -0.031 0.000 1.193 20 H CB 1.830 31.668 29.762 0.126 0.000 1.602 20 H HN 0.640 nan 8.280 nan 0.000 0.523 21 D N 2.378 122.826 120.400 0.080 0.000 2.479 21 D HA 0.325 4.961 4.640 -0.006 0.000 0.246 21 D C -1.464 174.892 176.300 0.093 0.000 1.336 21 D CA -0.372 53.710 54.000 0.137 0.000 0.967 21 D CB 1.027 41.927 40.800 0.166 0.000 1.275 21 D HN 0.264 nan 8.370 nan 0.000 0.577 22 V N 2.068 122.046 119.914 0.107 0.000 2.638 22 V HA 0.964 5.081 4.120 -0.006 0.000 0.306 22 V C 0.672 176.807 176.094 0.069 0.000 1.052 22 V CA -0.055 62.292 62.300 0.079 0.000 0.885 22 V CB 1.250 33.128 31.823 0.091 0.000 0.999 22 V HN 0.855 nan 8.190 nan 0.000 0.424 23 G N 4.119 112.945 108.800 0.042 0.000 2.661 23 G HA2 0.003 3.960 3.960 -0.006 0.000 0.685 23 G HA3 0.003 3.960 3.960 -0.006 0.000 0.685 23 G C -1.084 173.833 174.900 0.028 0.000 1.298 23 G CA -0.516 44.602 45.100 0.029 0.000 0.855 23 G HN 0.769 nan 8.290 nan 0.000 0.560 24 E N -0.748 119.458 120.200 0.011 0.000 2.369 24 E HA 0.707 5.054 4.350 -0.006 0.000 0.270 24 E C 0.519 177.118 176.600 -0.001 0.000 0.909 24 E CA -0.195 56.209 56.400 0.007 0.000 0.775 24 E CB 2.094 31.790 29.700 -0.008 0.000 1.270 24 E HN 2.259 nan 8.360 nan 0.000 0.445 25 G N 1.319 110.119 108.800 -0.000 0.000 2.418 25 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.206 25 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.206 25 G C -0.692 174.220 174.900 0.020 0.000 1.202 25 G CA -0.320 44.773 45.100 -0.011 0.000 1.061 25 G HN 0.525 nan 8.290 nan 0.000 0.563 26 Q N 2.103 121.933 119.800 0.050 0.000 2.263 26 Q HA 0.474 4.810 4.340 -0.006 0.000 0.289 26 Q C -2.226 173.832 176.000 0.096 0.000 1.061 26 Q CA -0.445 55.408 55.803 0.083 0.000 0.927 26 Q CB 0.608 29.480 28.738 0.223 0.000 1.154 26 Q HN 0.408 nan 8.270 nan 0.000 0.378 27 P HA 0.125 nan 4.420 nan 0.000 0.276 27 P C -1.296 175.902 177.300 -0.171 0.000 1.230 27 P CA -0.227 62.828 63.100 -0.074 0.000 0.776 27 P CB 1.043 32.685 31.700 -0.095 0.000 0.888 28 V N 5.096 124.943 119.914 -0.113 0.000 2.525 28 V HA 0.328 4.444 4.120 -0.006 0.000 0.299 28 V C -0.246 175.788 176.094 -0.101 0.000 1.034 28 V CA -0.573 61.623 62.300 -0.173 0.000 0.863 28 V CB 1.834 33.547 31.823 -0.184 0.000 0.999 28 V HN 0.365 nan 8.190 nan 0.000 0.423 29 I N 5.755 126.262 120.570 -0.105 0.000 2.336 29 I HA 0.454 4.621 4.170 -0.006 0.000 0.292 29 I C -0.178 175.856 176.117 -0.137 0.000 0.991 29 I CA -0.472 60.776 61.300 -0.087 0.000 1.227 29 I CB 1.480 39.438 38.000 -0.069 0.000 1.366 29 I HN 0.398 nan 8.210 nan 0.000 0.466 30 L N 6.393 127.484 121.223 -0.220 0.000 2.272 30 L HA 0.510 4.846 4.340 -0.006 0.000 0.289 30 L C -0.378 176.398 176.870 -0.156 0.000 1.032 30 L CA -0.567 53.974 54.840 -0.499 0.000 0.810 30 L CB 1.582 42.944 42.059 -1.162 0.000 1.205 30 L HN 0.315 nan 8.230 nan 0.000 0.422 31 I N 2.938 123.536 120.570 0.048 0.000 2.355 31 I HA 0.223 4.389 4.170 -0.006 0.000 0.288 31 I C 0.317 176.702 176.117 0.448 0.000 0.999 31 I CA -0.632 60.763 61.300 0.158 0.000 1.163 31 I CB 0.950 38.945 38.000 -0.008 0.000 1.316 31 I HN 0.649 nan 8.210 nan 0.000 0.454 32 H N 4.173 123.581 119.070 0.562 0.000 2.703 32 H HA 0.555 5.107 4.556 -0.006 0.000 0.377 32 H C 0.726 176.150 175.328 0.160 0.000 1.392 32 H CA -0.308 55.916 56.048 0.293 0.000 1.458 32 H CB 0.198 30.037 29.762 0.129 0.000 1.529 32 H HN 0.611 nan 8.280 nan 0.000 0.619 33 G N -1.149 107.818 108.800 0.278 0.000 2.494 33 G HA2 0.337 4.293 3.960 -0.006 0.000 0.270 33 G HA3 0.337 4.293 3.960 -0.006 0.000 0.270 33 G C -0.057 174.938 174.900 0.158 0.000 1.423 33 G CA -0.369 44.895 45.100 0.272 0.000 1.055 33 G HN 0.968 nan 8.290 nan 0.000 0.536 34 S N -1.139 114.634 115.700 0.122 0.000 2.711 34 S HA 0.468 4.934 4.470 -0.006 0.000 0.247 34 S C 0.708 175.588 174.600 0.466 0.000 1.079 34 S CA 0.049 58.254 58.200 0.007 0.000 1.050 34 S CB 0.320 63.441 63.200 -0.132 0.000 0.885 34 S HN 0.872 nan 8.310 nan 0.000 0.498 35 G N 2.522 111.482 108.800 0.266 0.000 2.562 35 G HA2 0.539 4.495 3.960 -0.006 0.000 0.275 35 G HA3 0.539 4.495 3.960 -0.006 0.000 0.275 35 G C -2.737 172.040 174.900 -0.205 0.000 1.196 35 G CA -1.833 43.350 45.100 0.139 0.000 0.908 35 G HN 0.294 nan 8.290 nan 0.000 0.524 36 P HA 0.146 nan 4.420 nan 0.000 0.271 36 P C 0.818 177.809 177.300 -0.515 0.000 1.220 36 P CA 1.153 63.584 63.100 -1.114 0.000 0.768 36 P CB 1.072 31.945 31.700 -1.379 0.000 0.848 37 G N 1.715 110.377 108.800 -0.230 0.000 2.184 37 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.264 37 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.264 37 G C 0.166 175.062 174.900 -0.007 0.000 0.975 37 G CA 0.060 45.142 45.100 -0.029 0.000 0.642 37 G HN 0.656 nan 8.290 nan 0.000 0.536 38 V N 1.220 121.099 119.914 -0.059 0.000 2.999 38 V HA 0.610 4.727 4.120 -0.006 0.000 0.307 38 V C 0.700 176.703 176.094 -0.151 0.000 1.084 38 V CA 1.252 63.482 62.300 -0.117 0.000 1.155 38 V CB 1.591 33.317 31.823 -0.161 0.000 0.975 38 V HN 1.782 nan 8.190 nan 0.000 0.490 39 S N 3.880 119.463 115.700 -0.195 0.000 2.588 39 S HA 0.703 5.170 4.470 -0.006 0.000 0.269 39 S C 0.483 175.071 174.600 -0.021 0.000 1.157 39 S CA -0.164 57.971 58.200 -0.109 0.000 0.824 39 S CB 1.306 64.641 63.200 0.225 0.000 1.126 39 S HN 1.537 nan 8.310 nan 0.000 0.464 40 A N 0.715 123.699 122.820 0.274 0.000 1.908 40 A HA -0.010 4.306 4.320 -0.006 0.000 0.218 40 A C 1.831 179.631 177.584 0.361 0.000 1.181 40 A CA 1.935 54.287 52.037 0.525 0.000 0.627 40 A CB -1.424 17.972 19.000 0.660 0.000 0.818 40 A HN 1.077 nan 8.150 nan 0.000 0.445 41 Y N 0.440 120.806 120.300 0.111 0.000 2.200 41 Y HA -0.032 4.515 4.550 -0.006 0.000 0.290 41 Y C 2.703 178.588 175.900 -0.025 0.000 1.137 41 Y CA 1.080 59.132 58.100 -0.079 0.000 1.163 41 Y CB -0.551 37.810 38.460 -0.165 0.000 0.988 41 Y HN 0.312 nan 8.280 nan 0.000 0.518 42 A N 0.176 123.020 122.820 0.040 0.000 1.908 42 A HA -0.260 4.056 4.320 -0.006 0.000 0.218 42 A C 2.156 179.604 177.584 -0.228 0.000 1.181 42 A CA 2.138 54.129 52.037 -0.077 0.000 0.627 42 A CB -0.987 18.010 19.000 -0.004 0.000 0.818 42 A HN 0.686 nan 8.150 nan 0.000 0.445 43 N N -2.095 116.425 118.700 -0.299 0.000 2.250 43 N HA -0.118 4.618 4.740 -0.006 0.000 0.181 43 N C 1.021 176.089 175.510 -0.738 0.000 1.017 43 N CA 1.184 53.863 53.050 -0.618 0.000 0.866 43 N CB -0.062 37.876 38.487 -0.915 0.000 0.985 43 N HN 0.755 nan 8.380 nan 0.000 0.429 44 W N 1.188 122.414 121.300 -0.122 0.000 3.005 44 W HA 0.244 4.900 4.660 -0.007 0.000 0.374 44 W C 1.610 177.986 176.519 -0.238 0.000 1.076 44 W CA -0.762 56.506 57.345 -0.127 0.000 1.794 44 W CB 0.261 29.712 29.460 -0.015 0.000 1.113 44 W HN -0.009 nan 8.180 nan 0.000 0.584 45 R N 0.904 121.217 120.500 -0.311 0.000 2.170 45 R HA -0.145 4.192 4.340 -0.006 0.000 0.242 45 R C 1.177 177.351 176.300 -0.209 0.000 1.145 45 R CA 1.323 57.113 56.100 -0.516 0.000 0.984 45 R CB -0.942 28.789 30.300 -0.949 0.000 0.869 45 R HN 0.305 nan 8.270 nan 0.000 0.455 46 L N 0.639 121.779 121.223 -0.138 0.000 2.607 46 L HA 0.148 4.484 4.340 -0.006 0.000 0.228 46 L C 1.099 177.991 176.870 0.037 0.000 1.123 46 L CA 0.293 55.091 54.840 -0.071 0.000 0.890 46 L CB 0.367 42.349 42.059 -0.129 0.000 1.103 46 L HN 0.216 nan 8.230 nan 0.000 0.468 47 T N -0.763 113.865 114.554 0.125 0.000 3.046 47 T HA 0.139 4.486 4.350 -0.006 0.000 0.242 47 T C 1.928 176.729 174.700 0.169 0.000 1.018 47 T CA 0.258 62.498 62.100 0.234 0.000 1.131 47 T CB 0.269 69.411 68.868 0.457 0.000 0.904 47 T HN 0.055 nan 8.240 nan 0.000 0.459 48 I N 1.984 122.639 120.570 0.141 0.000 2.151 48 I HA -0.153 4.013 4.170 -0.006 0.000 0.243 48 I C -0.822 175.349 176.117 0.091 0.000 1.080 48 I CA 1.564 62.930 61.300 0.109 0.000 1.339 48 I CB -1.305 36.760 38.000 0.107 0.000 1.039 48 I HN 0.185 nan 8.210 nan 0.000 0.409 49 P HA -0.187 nan 4.420 nan 0.000 0.215 49 P C 1.477 178.800 177.300 0.040 0.000 1.153 49 P CA 1.951 65.079 63.100 0.046 0.000 0.853 49 P CB -0.021 31.700 31.700 0.034 0.000 0.788 50 A N -1.061 121.803 122.820 0.074 0.000 1.873 50 A HA -0.142 4.174 4.320 -0.006 0.000 0.215 50 A C 2.013 179.688 177.584 0.151 0.000 1.186 50 A CA 1.513 53.610 52.037 0.101 0.000 0.616 50 A CB -1.578 17.498 19.000 0.127 0.000 0.823 50 A HN 0.067 nan 8.150 nan 0.000 0.442 51 L N 0.763 122.095 121.223 0.183 0.000 2.156 51 L HA -0.090 4.246 4.340 -0.006 0.000 0.208 51 L C 2.783 179.807 176.870 0.258 0.000 1.095 51 L CA 2.049 57.060 54.840 0.285 0.000 0.770 51 L CB -0.629 41.571 42.059 0.233 0.000 0.914 51 L HN 0.549 nan 8.230 nan 0.000 0.439 52 S N -1.513 114.261 115.700 0.123 0.000 2.547 52 S HA -0.110 4.356 4.470 -0.006 0.000 0.235 52 S C 1.768 176.329 174.600 -0.065 0.000 0.980 52 S CA 0.488 58.727 58.200 0.065 0.000 0.941 52 S CB -0.325 62.904 63.200 0.048 0.000 0.763 52 S HN 0.274 nan 8.310 nan 0.000 0.532 53 K N 0.317 120.585 120.400 -0.219 0.000 2.366 53 K HA 0.187 4.503 4.320 -0.006 0.000 0.198 53 K C 0.219 176.306 176.600 -0.856 0.000 1.044 53 K CA 0.624 56.555 56.287 -0.594 0.000 0.973 53 K CB -0.279 31.694 32.500 -0.880 0.000 0.767 53 K HN 0.612 nan 8.250 nan 0.000 0.475 54 F N -2.135 117.805 119.950 -0.017 0.000 2.880 54 F HA 0.250 4.773 4.527 -0.006 0.000 0.346 54 F C 0.098 175.546 175.800 -0.587 0.000 1.054 54 F CA -0.697 57.150 58.000 -0.255 0.000 1.151 54 F CB 0.439 39.290 39.000 -0.248 0.000 1.066 54 F HN -0.213 nan 8.300 nan 0.000 0.566 55 Y N -0.581 119.816 120.300 0.162 0.000 2.638 55 Y HA 0.502 5.048 4.550 -0.006 0.000 0.339 55 Y C -0.006 175.924 175.900 0.048 0.000 1.084 55 Y CA -1.929 56.233 58.100 0.103 0.000 1.068 55 Y CB 1.165 39.700 38.460 0.125 0.000 1.294 55 Y HN -0.331 nan 8.280 nan 0.000 0.480 56 R N 1.556 122.174 120.500 0.197 0.000 2.196 56 R HA 0.608 4.945 4.340 -0.006 0.000 0.340 56 R C -1.878 174.489 176.300 0.112 0.000 1.043 56 R CA -0.305 55.862 56.100 0.112 0.000 0.883 56 R CB 0.313 30.653 30.300 0.067 0.000 1.078 56 R HN 0.525 nan 8.270 nan 0.000 0.462 57 V N 7.295 127.274 119.914 0.109 0.000 2.370 57 V HA 0.352 4.468 4.120 -0.006 0.000 0.279 57 V C 0.254 176.408 176.094 0.100 0.000 1.029 57 V CA -0.550 61.802 62.300 0.086 0.000 0.870 57 V CB 1.389 33.266 31.823 0.089 0.000 0.984 57 V HN 0.699 nan 8.190 nan 0.000 0.451 58 I N 4.281 124.897 120.570 0.077 0.000 2.362 58 I HA 0.687 4.853 4.170 -0.006 0.000 0.289 58 I C 0.192 176.382 176.117 0.122 0.000 0.994 58 I CA -0.466 60.917 61.300 0.139 0.000 1.158 58 I CB 1.746 39.803 38.000 0.095 0.000 1.315 58 I HN 0.666 nan 8.210 nan 0.000 0.451 59 A N 9.247 132.210 122.820 0.239 0.000 2.483 59 A HA 0.698 5.015 4.320 -0.006 0.000 0.308 59 A C -2.759 175.083 177.584 0.430 0.000 1.291 59 A CA -1.368 50.831 52.037 0.270 0.000 0.774 59 A CB 0.556 19.728 19.000 0.287 0.000 1.134 59 A HN 0.358 nan 8.150 nan 0.000 0.471 60 P HA 0.419 nan 4.420 nan 0.000 0.290 60 P C -1.251 176.331 177.300 0.470 0.000 1.283 60 P CA -0.368 62.959 63.100 0.377 0.000 0.869 60 P CB 1.658 33.459 31.700 0.167 0.000 1.100 61 D N 2.593 123.297 120.400 0.506 0.000 2.316 61 D HA 0.222 4.859 4.640 -0.006 0.000 0.245 61 D C 0.641 177.327 176.300 0.644 0.000 1.171 61 D CA 0.035 54.399 54.000 0.607 0.000 0.856 61 D CB 0.342 41.421 40.800 0.464 0.000 1.090 61 D HN 0.160 nan 8.370 nan 0.000 0.476 62 M N 1.313 121.382 119.600 0.782 0.000 2.252 62 M HA 0.023 4.499 4.480 -0.006 0.000 0.333 62 M C 0.568 177.356 176.300 0.813 0.000 1.111 62 M CA -0.417 55.329 55.300 0.744 0.000 1.140 62 M CB 0.594 33.488 32.600 0.490 0.000 1.538 62 M HN 0.099 nan 8.290 nan 0.000 0.448 63 V N 3.820 124.142 119.914 0.680 0.000 2.644 63 V HA 0.270 4.387 4.120 -0.006 0.000 0.305 63 V C 1.244 177.652 176.094 0.523 0.000 1.053 63 V CA 2.038 64.500 62.300 0.270 0.000 1.186 63 V CB 0.268 31.908 31.823 -0.306 0.000 0.895 63 V HN 1.130 nan 8.190 nan 0.000 0.490 64 G N 4.631 113.526 108.800 0.158 0.000 2.213 64 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.236 64 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.236 64 G C -0.206 174.301 174.900 -0.654 0.000 0.991 64 G CA 0.221 45.152 45.100 -0.281 0.000 0.629 64 G HN 0.802 nan 8.290 nan 0.000 0.517 65 F N -0.133 119.791 119.950 -0.043 0.000 2.611 65 F HA 0.656 5.181 4.527 -0.005 0.000 0.324 65 F C 1.354 176.999 175.800 -0.259 0.000 1.061 65 F CA 0.232 58.133 58.000 -0.164 0.000 0.954 65 F CB 1.294 40.321 39.000 0.046 0.000 1.301 65 F HN 0.860 nan 8.300 nan 0.000 0.482 66 G N 0.861 109.539 108.800 -0.202 0.000 2.614 66 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.303 66 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.303 66 G C 0.072 174.699 174.900 -0.456 0.000 1.270 66 G CA 0.655 45.632 45.100 -0.205 0.000 0.988 66 G HN 0.570 nan 8.290 nan 0.000 0.551 67 F N 2.031 122.090 119.950 0.181 0.000 2.641 67 F HA 0.366 4.890 4.527 -0.006 0.000 0.302 67 F C 1.790 177.662 175.800 0.120 0.000 1.098 67 F CA 0.506 58.608 58.000 0.170 0.000 1.318 67 F CB 0.471 39.584 39.000 0.190 0.000 1.035 67 F HN 0.296 nan 8.300 nan 0.000 0.551 68 T N 0.277 114.956 114.554 0.208 0.000 2.899 68 T HA 0.063 4.410 4.350 -0.006 0.000 0.295 68 T C -0.067 174.671 174.700 0.064 0.000 1.033 68 T CA -0.394 61.815 62.100 0.181 0.000 1.084 68 T CB 0.481 69.496 68.868 0.246 0.000 0.979 68 T HN -0.081 nan 8.240 nan 0.000 0.532 69 D N 1.488 121.910 120.400 0.037 0.000 2.449 69 D HA 0.110 4.747 4.640 -0.006 0.000 0.236 69 D C 0.358 176.596 176.300 -0.102 0.000 1.149 69 D CA 0.488 54.474 54.000 -0.023 0.000 0.878 69 D CB 0.461 41.244 40.800 -0.029 0.000 1.198 69 D HN 0.267 nan 8.370 nan 0.000 0.446 70 R N 2.412 122.855 120.500 -0.096 0.000 2.396 70 R HA 0.299 4.635 4.340 -0.006 0.000 0.292 70 R C -2.187 174.048 176.300 -0.108 0.000 1.240 70 R CA -1.525 54.510 56.100 -0.109 0.000 1.270 70 R CB 0.900 31.155 30.300 -0.075 0.000 1.108 70 R HN 0.254 nan 8.270 nan 0.000 0.573 71 P HA -0.119 nan 4.420 nan 0.000 0.264 71 P C -0.397 176.877 177.300 -0.045 0.000 1.183 71 P CA -0.047 62.987 63.100 -0.110 0.000 0.763 71 P CB 0.598 32.223 31.700 -0.124 0.000 0.807 72 E N 2.841 123.024 120.200 -0.027 0.000 2.376 72 E HA -0.067 4.279 4.350 -0.006 0.000 0.266 72 E C 0.030 176.610 176.600 -0.032 0.000 1.009 72 E CA 0.054 56.440 56.400 -0.023 0.000 0.902 72 E CB -0.443 29.245 29.700 -0.020 0.000 0.972 72 E HN 0.431 nan 8.360 nan 0.000 0.439 73 N N 1.836 120.509 118.700 -0.046 0.000 2.741 73 N HA -0.315 4.421 4.740 -0.006 0.000 0.251 73 N C -0.907 174.518 175.510 -0.142 0.000 1.112 73 N CA 0.293 53.294 53.050 -0.081 0.000 0.750 73 N CB -1.226 37.217 38.487 -0.073 0.000 1.119 73 N HN 0.509 nan 8.380 nan 0.000 0.561 74 Y N 2.163 122.272 120.300 -0.318 0.000 2.610 74 Y HA 0.077 4.623 4.550 -0.007 0.000 0.332 74 Y C 0.645 176.164 175.900 -0.635 0.000 1.201 74 Y CA 0.072 57.867 58.100 -0.509 0.000 1.465 74 Y CB 0.377 38.407 38.460 -0.717 0.000 1.283 74 Y HN 0.068 nan 8.280 nan 0.000 0.563 75 N N 5.222 123.248 118.700 -1.123 0.000 2.645 75 N HA 0.126 4.862 4.740 -0.006 0.000 0.233 75 N C -1.863 173.069 175.510 -0.964 0.000 1.058 75 N CA -0.280 52.280 53.050 -0.817 0.000 0.942 75 N CB -0.256 37.893 38.487 -0.562 0.000 1.210 75 N HN 0.413 nan 8.380 nan 0.000 0.512 76 Y N 1.743 121.700 120.300 -0.571 0.000 2.442 76 Y HA 0.272 4.820 4.550 -0.005 0.000 0.330 76 Y C 0.977 176.438 175.900 -0.732 0.000 1.129 76 Y CA -0.002 57.650 58.100 -0.748 0.000 1.365 76 Y CB 0.627 38.683 38.460 -0.673 0.000 1.233 76 Y HN 0.534 nan 8.280 nan 0.000 0.529 77 S N 1.168 116.445 115.700 -0.703 0.000 2.611 77 S HA 0.255 4.722 4.470 -0.006 0.000 0.270 77 S C 0.325 174.980 174.600 0.091 0.000 1.131 77 S CA -1.113 56.959 58.200 -0.213 0.000 0.826 77 S CB 1.473 64.600 63.200 -0.121 0.000 1.095 77 S HN 0.658 nan 8.310 nan 0.000 0.461 78 K N 0.569 121.192 120.400 0.372 0.000 2.020 78 K HA -0.200 4.117 4.320 -0.006 0.000 0.212 78 K C 1.046 177.844 176.600 0.330 0.000 1.050 78 K CA 2.385 58.952 56.287 0.467 0.000 0.929 78 K CB -0.527 32.178 32.500 0.340 0.000 0.714 78 K HN 0.650 nan 8.250 nan 0.000 0.443 79 D N -0.016 120.501 120.400 0.196 0.000 2.144 79 D HA -0.093 4.544 4.640 -0.006 0.000 0.199 79 D C 1.992 178.375 176.300 0.138 0.000 0.984 79 D CA 1.072 55.165 54.000 0.155 0.000 0.834 79 D CB -0.035 40.822 40.800 0.094 0.000 0.955 79 D HN 0.206 nan 8.370 nan 0.000 0.465 80 S N -0.063 115.662 115.700 0.042 0.000 2.383 80 S HA -0.105 4.362 4.470 -0.006 0.000 0.227 80 S C 1.689 176.395 174.600 0.177 0.000 1.026 80 S CA 0.367 58.564 58.200 -0.005 0.000 0.981 80 S CB -0.027 63.012 63.200 -0.269 0.000 0.818 80 S HN 0.391 nan 8.310 nan 0.000 0.472 81 W N 1.368 122.830 121.300 0.270 0.000 2.388 81 W HA 0.046 4.704 4.660 -0.003 0.000 0.294 81 W C 2.150 178.799 176.519 0.216 0.000 1.212 81 W CA 0.118 57.647 57.345 0.307 0.000 1.271 81 W CB -1.082 28.563 29.460 0.308 0.000 1.126 81 W HN 0.113 nan 8.180 nan 0.000 0.535 82 V N 0.583 120.726 119.914 0.382 0.000 2.343 82 V HA -0.271 3.845 4.120 -0.006 0.000 0.247 82 V C 1.975 178.183 176.094 0.190 0.000 1.051 82 V CA 2.108 64.560 62.300 0.253 0.000 1.036 82 V CB -0.779 31.201 31.823 0.262 0.000 0.654 82 V HN -0.051 nan 8.190 nan 0.000 0.451 83 D N -1.155 119.372 120.400 0.212 0.000 2.149 83 D HA -0.194 4.442 4.640 -0.006 0.000 0.198 83 D C 2.018 178.422 176.300 0.173 0.000 0.990 83 D CA 1.547 55.638 54.000 0.152 0.000 0.839 83 D CB -0.334 40.555 40.800 0.149 0.000 0.948 83 D HN 0.617 nan 8.370 nan 0.000 0.460 84 H N 0.211 119.369 119.070 0.146 0.000 2.357 84 H HA -0.034 4.519 4.556 -0.005 0.000 0.301 84 H C 2.351 177.730 175.328 0.084 0.000 1.082 84 H CA 0.710 56.846 56.048 0.146 0.000 1.342 84 H CB 0.070 29.993 29.762 0.267 0.000 1.389 84 H HN 0.069 nan 8.280 nan 0.000 0.511 85 I N 0.811 121.411 120.570 0.051 0.000 2.179 85 I HA -0.290 3.876 4.170 -0.006 0.000 0.242 85 I C 2.278 178.318 176.117 -0.129 0.000 1.088 85 I CA 0.721 61.972 61.300 -0.082 0.000 1.357 85 I CB -0.137 37.851 38.000 -0.020 0.000 1.051 85 I HN 0.340 nan 8.210 nan 0.000 0.409 86 I N 0.921 121.399 120.570 -0.153 0.000 2.315 86 I HA -0.171 3.995 4.170 -0.006 0.000 0.248 86 I C 2.675 178.690 176.117 -0.170 0.000 1.117 86 I CA 1.658 62.797 61.300 -0.268 0.000 1.404 86 I CB -1.903 35.759 38.000 -0.562 0.000 1.071 86 I HN 0.242 nan 8.210 nan 0.000 0.419 87 G N 0.935 109.684 108.800 -0.086 0.000 2.422 87 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.218 87 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.218 87 G C 1.821 176.673 174.900 -0.079 0.000 1.146 87 G CA 0.389 45.467 45.100 -0.038 0.000 0.769 87 G HN 0.341 nan 8.290 nan 0.000 0.547 88 I N 0.263 120.750 120.570 -0.140 0.000 2.252 88 I HA -0.149 4.018 4.170 -0.006 0.000 0.245 88 I C 2.923 178.935 176.117 -0.174 0.000 1.102 88 I CA 0.988 62.167 61.300 -0.201 0.000 1.385 88 I CB -0.181 37.654 38.000 -0.274 0.000 1.064 88 I HN 0.163 nan 8.210 nan 0.000 0.414 89 M N 0.149 119.659 119.600 -0.149 0.000 2.117 89 M HA -0.220 4.257 4.480 -0.006 0.000 0.262 89 M C 1.788 178.025 176.300 -0.105 0.000 1.065 89 M CA 1.682 56.907 55.300 -0.125 0.000 1.114 89 M CB -0.522 32.003 32.600 -0.125 0.000 1.361 89 M HN 0.163 nan 8.290 nan 0.000 0.408 90 D N 0.680 121.020 120.400 -0.101 0.000 2.097 90 D HA -0.098 4.539 4.640 -0.006 0.000 0.195 90 D C 2.023 178.284 176.300 -0.064 0.000 0.989 90 D CA 1.691 55.647 54.000 -0.073 0.000 0.827 90 D CB -0.291 40.473 40.800 -0.061 0.000 0.966 90 D HN 0.337 nan 8.370 nan 0.000 0.456 91 A N 0.283 123.056 122.820 -0.078 0.000 1.978 91 A HA -0.099 4.217 4.320 -0.006 0.000 0.220 91 A C 2.095 179.632 177.584 -0.078 0.000 1.170 91 A CA 0.939 52.931 52.037 -0.076 0.000 0.636 91 A CB -0.527 18.412 19.000 -0.101 0.000 0.810 91 A HN 0.262 nan 8.150 nan 0.000 0.448 92 L N -1.220 119.945 121.223 -0.096 0.000 2.628 92 L HA 0.141 4.477 4.340 -0.006 0.000 0.229 92 L C 0.634 177.477 176.870 -0.045 0.000 1.137 92 L CA -0.012 54.785 54.840 -0.071 0.000 0.909 92 L CB 0.099 42.103 42.059 -0.092 0.000 1.137 92 L HN 0.333 nan 8.230 nan 0.000 0.470 93 E N 1.468 121.641 120.200 -0.046 0.000 2.476 93 E HA -0.230 4.116 4.350 -0.006 0.000 0.251 93 E C -0.268 176.307 176.600 -0.041 0.000 1.130 93 E CA 0.387 56.766 56.400 -0.036 0.000 0.736 93 E CB -0.675 29.012 29.700 -0.023 0.000 1.298 93 E HN 0.222 nan 8.360 nan 0.000 0.400 94 I N 1.622 122.159 120.570 -0.055 0.000 2.281 94 I HA 0.065 4.231 4.170 -0.006 0.000 0.293 94 I C 1.706 177.784 176.117 -0.065 0.000 1.085 94 I CA 0.178 61.440 61.300 -0.062 0.000 1.257 94 I CB 0.640 38.595 38.000 -0.074 0.000 1.430 94 I HN 0.099 nan 8.210 nan 0.000 0.489 95 E N 4.374 124.540 120.200 -0.056 0.000 2.152 95 E HA -0.047 4.299 4.350 -0.006 0.000 0.192 95 E C 0.626 177.194 176.600 -0.053 0.000 0.983 95 E CA 0.844 57.216 56.400 -0.047 0.000 0.818 95 E CB 0.527 30.207 29.700 -0.035 0.000 0.758 95 E HN 0.423 nan 8.360 nan 0.000 0.467 96 K N -0.443 119.911 120.400 -0.077 0.000 2.542 96 K HA 0.597 4.913 4.320 -0.006 0.000 0.259 96 K C -1.997 174.507 176.600 -0.159 0.000 0.932 96 K CA -0.466 55.764 56.287 -0.095 0.000 0.820 96 K CB 2.124 34.572 32.500 -0.087 0.000 1.345 96 K HN 0.023 nan 8.250 nan 0.000 0.432 97 A N 2.223 124.933 122.820 -0.182 0.000 2.609 97 A HA 0.545 4.862 4.320 -0.006 0.000 0.291 97 A C -1.669 175.746 177.584 -0.281 0.000 1.096 97 A CA -0.809 51.061 52.037 -0.279 0.000 0.684 97 A CB 0.880 19.769 19.000 -0.185 0.000 1.282 97 A HN 0.732 nan 8.150 nan 0.000 0.412 98 H N -0.109 118.779 119.070 -0.302 0.000 2.547 98 H HA 0.637 5.190 4.556 -0.006 0.000 0.362 98 H C -0.584 174.609 175.328 -0.224 0.000 1.181 98 H CA -0.051 55.770 56.048 -0.379 0.000 1.376 98 H CB 0.952 30.088 29.762 -1.043 0.000 1.488 98 H HN 0.490 nan 8.280 nan 0.000 0.583 99 I N 1.525 122.139 120.570 0.074 0.000 2.533 99 I HA 0.180 4.347 4.170 -0.006 0.000 0.290 99 I C -0.633 175.569 176.117 0.142 0.000 1.056 99 I CA -0.869 60.468 61.300 0.062 0.000 1.057 99 I CB 2.396 40.424 38.000 0.047 0.000 1.240 99 I HN 0.080 nan 8.210 nan 0.000 0.423 100 V N 4.296 124.252 119.914 0.070 0.000 2.409 100 V HA 0.691 4.808 4.120 -0.006 0.000 0.291 100 V C 0.302 176.445 176.094 0.081 0.000 1.020 100 V CA -0.417 61.932 62.300 0.081 0.000 0.848 100 V CB 1.561 33.355 31.823 -0.048 0.000 0.990 100 V HN 0.911 nan 8.190 nan 0.000 0.430 101 G N 2.570 111.480 108.800 0.183 0.000 2.530 101 G HA2 0.453 4.409 3.960 -0.006 0.000 0.316 101 G HA3 0.453 4.409 3.960 -0.006 0.000 0.316 101 G C -0.885 174.191 174.900 0.294 0.000 1.298 101 G CA -0.598 44.635 45.100 0.220 0.000 0.948 101 G HN 0.548 nan 8.290 nan 0.000 0.486 102 N N 1.662 120.580 118.700 0.364 0.000 2.439 102 N HA 0.498 5.234 4.740 -0.006 0.000 0.249 102 N C 1.027 176.622 175.510 0.140 0.000 1.003 102 N CA 0.735 53.907 53.050 0.202 0.000 0.942 102 N CB 1.102 39.624 38.487 0.059 0.000 1.115 102 N HN 1.073 nan 8.380 nan 0.000 0.505 103 A N 4.207 127.092 122.820 0.108 0.000 5.123 103 A HA -0.380 3.936 4.320 -0.006 0.000 0.337 103 A C 1.534 179.260 177.584 0.236 0.000 1.775 103 A CA 1.839 53.991 52.037 0.190 0.000 0.704 103 A CB -2.065 17.095 19.000 0.268 0.000 1.426 103 A HN 0.807 nan 8.150 nan 0.000 0.391 104 F N 1.801 121.829 119.950 0.131 0.000 2.087 104 F HA -0.034 4.489 4.527 -0.007 0.000 0.299 104 F C 2.317 178.139 175.800 0.037 0.000 1.100 104 F CA 3.045 61.108 58.000 0.105 0.000 1.226 104 F CB -0.942 38.101 39.000 0.071 0.000 0.983 104 F HN 0.653 nan 8.300 nan 0.000 0.479 105 G N -0.670 108.110 108.800 -0.035 0.000 2.448 105 G HA2 -0.137 3.820 3.960 -0.006 0.000 0.219 105 G HA3 -0.137 3.820 3.960 -0.006 0.000 0.219 105 G C 1.867 176.729 174.900 -0.063 0.000 1.127 105 G CA 0.595 45.601 45.100 -0.156 0.000 0.766 105 G HN 0.673 nan 8.290 nan 0.000 0.552 106 G N 0.683 109.507 108.800 0.039 0.000 2.403 106 G HA2 0.114 4.071 3.960 -0.006 0.000 0.216 106 G HA3 0.114 4.071 3.960 -0.006 0.000 0.216 106 G C 1.713 176.640 174.900 0.045 0.000 1.154 106 G CA 1.208 46.350 45.100 0.071 0.000 0.784 106 G HN 0.512 nan 8.290 nan 0.000 0.538 107 G N 0.961 109.775 108.800 0.023 0.000 2.402 107 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.216 107 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.216 107 G C 1.764 176.659 174.900 -0.009 0.000 1.162 107 G CA 0.595 45.720 45.100 0.041 0.000 0.777 107 G HN 0.412 nan 8.290 nan 0.000 0.539 108 L N 0.568 121.706 121.223 -0.142 0.000 2.093 108 L HA -0.013 4.324 4.340 -0.006 0.000 0.208 108 L C 3.383 180.249 176.870 -0.007 0.000 1.085 108 L CA 0.841 55.616 54.840 -0.108 0.000 0.755 108 L CB -0.431 41.461 42.059 -0.278 0.000 0.904 108 L HN 0.309 nan 8.230 nan 0.000 0.435 109 A N 0.645 123.463 122.820 -0.004 0.000 1.877 109 A HA -0.184 4.132 4.320 -0.006 0.000 0.216 109 A C 2.214 179.840 177.584 0.069 0.000 1.186 109 A CA 1.511 53.573 52.037 0.041 0.000 0.620 109 A CB -0.613 18.421 19.000 0.057 0.000 0.822 109 A HN 0.320 nan 8.150 nan 0.000 0.443 110 I N -0.241 120.372 120.570 0.072 0.000 2.179 110 I HA -0.294 3.872 4.170 -0.006 0.000 0.242 110 I C 2.978 179.149 176.117 0.091 0.000 1.088 110 I CA 1.127 62.477 61.300 0.084 0.000 1.357 110 I CB -0.355 37.697 38.000 0.086 0.000 1.051 110 I HN 0.363 nan 8.210 nan 0.000 0.409 111 A N 0.189 123.067 122.820 0.096 0.000 1.933 111 A HA -0.199 4.117 4.320 -0.006 0.000 0.218 111 A C 2.362 180.031 177.584 0.141 0.000 1.175 111 A CA 2.419 54.526 52.037 0.117 0.000 0.628 111 A CB -1.015 18.065 19.000 0.134 0.000 0.814 111 A HN 0.405 nan 8.150 nan 0.000 0.444 112 T N 0.089 114.729 114.554 0.144 0.000 2.812 112 T HA 0.065 4.412 4.350 -0.006 0.000 0.264 112 T C 2.206 177.022 174.700 0.193 0.000 1.042 112 T CA 1.324 63.541 62.100 0.195 0.000 1.140 112 T CB -0.366 68.577 68.868 0.124 0.000 0.870 112 T HN 0.578 nan 8.240 nan 0.000 0.445 113 A N 1.007 123.905 122.820 0.130 0.000 2.015 113 A HA 0.080 4.396 4.320 -0.006 0.000 0.219 113 A C 2.233 179.872 177.584 0.092 0.000 1.163 113 A CA 1.021 53.125 52.037 0.110 0.000 0.646 113 A CB -0.692 18.363 19.000 0.093 0.000 0.806 113 A HN 0.468 nan 8.150 nan 0.000 0.448 114 L N -1.637 119.636 121.223 0.084 0.000 2.131 114 L HA -0.051 4.286 4.340 -0.006 0.000 0.206 114 L C 2.787 179.661 176.870 0.007 0.000 1.087 114 L CA 1.028 55.898 54.840 0.049 0.000 0.767 114 L CB -0.304 41.787 42.059 0.053 0.000 0.917 114 L HN 0.302 nan 8.230 nan 0.000 0.441 115 R N -1.287 119.218 120.500 0.007 0.000 2.173 115 R HA 0.003 4.339 4.340 -0.006 0.000 0.208 115 R C -0.001 176.034 176.300 -0.442 0.000 1.035 115 R CA 0.674 56.662 56.100 -0.186 0.000 1.004 115 R CB 0.305 30.519 30.300 -0.144 0.000 0.917 115 R HN 0.223 nan 8.270 nan 0.000 0.462 116 Y N -0.623 119.696 120.300 0.033 0.000 2.473 116 Y HA 0.194 4.740 4.550 -0.007 0.000 0.345 116 Y C 1.091 177.003 175.900 0.020 0.000 0.932 116 Y CA -0.452 57.663 58.100 0.024 0.000 1.124 116 Y CB 1.091 39.565 38.460 0.023 0.000 1.162 116 Y HN -0.111 nan 8.280 nan 0.000 0.629 117 S N 0.448 116.203 115.700 0.092 0.000 2.374 117 S HA -0.206 4.260 4.470 -0.006 0.000 0.227 117 S C 1.890 176.532 174.600 0.070 0.000 1.037 117 S CA 2.008 60.251 58.200 0.072 0.000 1.024 117 S CB 0.123 63.346 63.200 0.039 0.000 0.861 117 S HN 0.546 nan 8.310 nan 0.000 0.456 118 E N 0.498 120.740 120.200 0.070 0.000 2.418 118 E HA 0.036 4.382 4.350 -0.006 0.000 0.197 118 E C 1.873 178.502 176.600 0.048 0.000 1.026 118 E CA 0.344 56.775 56.400 0.052 0.000 0.862 118 E CB -0.106 29.621 29.700 0.045 0.000 0.799 118 E HN 0.430 nan 8.360 nan 0.000 0.518 119 R N 0.125 120.671 120.500 0.076 0.000 2.280 119 R HA 0.151 4.488 4.340 -0.006 0.000 0.195 119 R C 0.386 176.691 176.300 0.009 0.000 0.935 119 R CA 0.064 56.187 56.100 0.037 0.000 1.033 119 R CB 0.386 30.713 30.300 0.045 0.000 0.964 119 R HN -0.069 nan 8.270 nan 0.000 0.489 120 V N 1.535 121.470 119.914 0.034 0.000 2.459 120 V HA 0.151 4.267 4.120 -0.006 0.000 0.295 120 V C 0.477 176.589 176.094 0.031 0.000 1.029 120 V CA -0.655 61.661 62.300 0.028 0.000 0.874 120 V CB 2.446 34.307 31.823 0.063 0.000 0.985 120 V HN -0.024 nan 8.190 nan 0.000 0.438 121 D N 3.238 123.652 120.400 0.023 0.000 2.556 121 D HA 0.236 4.872 4.640 -0.006 0.000 0.260 121 D C 0.644 177.042 176.300 0.163 0.000 1.329 121 D CA 0.092 54.134 54.000 0.071 0.000 1.088 121 D CB 0.710 41.506 40.800 -0.008 0.000 0.925 121 D HN 0.424 nan 8.370 nan 0.000 0.247 122 R N -0.083 120.606 120.500 0.314 0.000 2.500 122 R HA 0.540 4.876 4.340 -0.006 0.000 0.277 122 R C -0.202 176.278 176.300 0.300 0.000 1.026 122 R CA -0.299 55.910 56.100 0.182 0.000 1.058 122 R CB 1.719 31.901 30.300 -0.196 0.000 1.078 122 R HN 0.339 nan 8.270 nan 0.000 0.509 123 M N 1.536 121.363 119.600 0.379 0.000 2.464 123 M HA 0.380 4.856 4.480 -0.006 0.000 0.308 123 M C -1.122 175.361 176.300 0.305 0.000 1.127 123 M CA -1.016 54.473 55.300 0.315 0.000 0.913 123 M CB 2.667 35.381 32.600 0.191 0.000 1.689 123 M HN 0.210 nan 8.290 nan 0.000 0.445 124 V N 4.611 124.657 119.914 0.221 0.000 2.407 124 V HA 0.488 4.605 4.120 -0.006 0.000 0.291 124 V C -0.662 175.493 176.094 0.102 0.000 1.018 124 V CA -0.571 61.762 62.300 0.054 0.000 0.842 124 V CB 1.747 33.563 31.823 -0.011 0.000 0.996 124 V HN 0.689 nan 8.190 nan 0.000 0.426 125 L N 5.754 127.018 121.223 0.069 0.000 2.294 125 L HA 0.608 4.944 4.340 -0.006 0.000 0.283 125 L C -0.256 176.686 176.870 0.119 0.000 1.015 125 L CA -0.154 54.749 54.840 0.105 0.000 0.831 125 L CB 1.474 43.584 42.059 0.085 0.000 1.217 125 L HN 0.595 nan 8.230 nan 0.000 0.420 126 M N 3.253 122.946 119.600 0.155 0.000 2.066 126 M HA 0.388 4.865 4.480 -0.006 0.000 0.340 126 M C 0.942 177.235 176.300 -0.012 0.000 1.053 126 M CA -0.022 55.348 55.300 0.117 0.000 0.983 126 M CB 1.126 33.843 32.600 0.195 0.000 1.520 126 M HN 0.807 nan 8.290 nan 0.000 0.428 127 G N 3.810 112.536 108.800 -0.123 0.000 2.379 127 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.297 127 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.297 127 G C 0.112 175.034 174.900 0.037 0.000 1.004 127 G CA 0.509 45.434 45.100 -0.291 0.000 0.921 127 G HN 1.078 nan 8.290 nan 0.000 0.511 128 A N -0.503 122.382 122.820 0.108 0.000 2.407 128 A HA 0.835 5.151 4.320 -0.006 0.000 0.248 128 A C 1.009 178.701 177.584 0.181 0.000 1.082 128 A CA 0.755 52.877 52.037 0.143 0.000 0.785 128 A CB 0.624 19.701 19.000 0.128 0.000 1.020 128 A HN 2.068 nan 8.150 nan 0.000 0.489 129 A N 0.304 123.252 122.820 0.214 0.000 2.259 129 A HA 0.689 5.006 4.320 -0.006 0.000 0.278 129 A C 1.239 178.955 177.584 0.220 0.000 1.107 129 A CA 0.355 52.566 52.037 0.291 0.000 0.828 129 A CB 0.304 19.491 19.000 0.312 0.000 1.111 129 A HN 2.508 nan 8.150 nan 0.000 0.498 130 G N -1.965 106.972 108.800 0.229 0.000 2.813 130 G HA2 0.073 4.029 3.960 -0.006 0.000 0.194 130 G HA3 0.073 4.029 3.960 -0.006 0.000 0.194 130 G C 0.246 175.243 174.900 0.163 0.000 1.010 130 G CA 0.573 45.775 45.100 0.170 0.000 0.771 130 G HN 1.439 nan 8.290 nan 0.000 0.485 131 T N 0.911 115.588 114.554 0.205 0.000 2.893 131 T HA 0.607 4.954 4.350 -0.006 0.000 0.293 131 T C -0.132 174.703 174.700 0.225 0.000 1.027 131 T CA -0.538 61.669 62.100 0.179 0.000 0.988 131 T CB 1.085 70.045 68.868 0.152 0.000 1.043 131 T HN 0.339 nan 8.240 nan 0.000 0.461 132 R N 2.854 123.431 120.500 0.129 0.000 2.489 132 R HA 0.466 4.803 4.340 -0.006 0.000 0.287 132 R C -0.570 175.810 176.300 0.133 0.000 1.053 132 R CA 0.084 56.213 56.100 0.048 0.000 1.036 132 R CB 0.080 30.387 30.300 0.013 0.000 0.966 132 R HN 0.560 nan 8.270 nan 0.000 0.432 133 F N -1.407 118.555 119.950 0.021 0.000 2.631 133 F HA 0.362 4.885 4.527 -0.005 0.000 0.308 133 F C -0.936 174.860 175.800 -0.007 0.000 1.097 133 F CA -1.709 56.290 58.000 -0.001 0.000 0.952 133 F CB 1.016 40.010 39.000 -0.011 0.000 1.307 133 F HN 0.203 nan 8.300 nan 0.000 0.450 134 D N 2.288 122.783 120.400 0.157 0.000 2.425 134 D HA 0.112 4.748 4.640 -0.006 0.000 0.247 134 D C 0.072 176.430 176.300 0.097 0.000 1.147 134 D CA 0.095 54.126 54.000 0.051 0.000 0.879 134 D CB 2.084 42.920 40.800 0.061 0.000 1.179 134 D HN 0.631 nan 8.370 nan 0.000 0.456 135 V N 3.448 123.339 119.914 -0.039 0.000 2.752 135 V HA -0.016 4.100 4.120 -0.006 0.000 0.306 135 V C 0.489 176.619 176.094 0.060 0.000 1.099 135 V CA 0.529 62.823 62.300 -0.011 0.000 1.240 135 V CB 0.359 32.163 31.823 -0.031 0.000 0.887 135 V HN 0.752 nan 8.190 nan 0.000 0.499 136 T N 2.672 117.271 114.554 0.075 0.000 2.944 136 T HA 0.404 4.750 4.350 -0.006 0.000 0.284 136 T C 0.778 175.473 174.700 -0.007 0.000 1.010 136 T CA 0.017 62.133 62.100 0.027 0.000 1.025 136 T CB 1.538 70.401 68.868 -0.007 0.000 1.079 136 T HN 0.724 nan 8.240 nan 0.000 0.516 137 E N 1.392 121.587 120.200 -0.009 0.000 2.153 137 E HA 0.018 4.364 4.350 -0.006 0.000 0.194 137 E C 2.163 178.754 176.600 -0.015 0.000 0.988 137 E CA 1.935 58.334 56.400 -0.001 0.000 0.811 137 E CB -1.079 28.623 29.700 0.003 0.000 0.746 137 E HN 0.877 nan 8.360 nan 0.000 0.466 138 G N 0.816 109.585 108.800 -0.052 0.000 2.421 138 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.216 138 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.216 138 G C 1.489 176.322 174.900 -0.112 0.000 1.171 138 G CA 0.958 46.009 45.100 -0.081 0.000 0.775 138 G HN 0.381 nan 8.290 nan 0.000 0.543 139 L N 1.170 122.286 121.223 -0.178 0.000 2.083 139 L HA 0.063 4.400 4.340 -0.006 0.000 0.209 139 L C 2.138 178.889 176.870 -0.199 0.000 1.083 139 L CA 2.127 56.778 54.840 -0.315 0.000 0.752 139 L CB -0.906 40.931 42.059 -0.370 0.000 0.899 139 L HN 0.206 nan 8.230 nan 0.000 0.433 140 N N -0.417 118.256 118.700 -0.045 0.000 2.244 140 N HA -0.081 4.655 4.740 -0.006 0.000 0.183 140 N C 1.743 177.343 175.510 0.150 0.000 1.016 140 N CA 1.223 54.326 53.050 0.088 0.000 0.866 140 N CB -0.099 38.439 38.487 0.086 0.000 0.980 140 N HN 0.515 nan 8.380 nan 0.000 0.430 141 A N -0.376 122.510 122.820 0.109 0.000 1.897 141 A HA -0.022 4.295 4.320 -0.006 0.000 0.215 141 A C 2.321 180.057 177.584 0.254 0.000 1.181 141 A CA 1.207 53.340 52.037 0.159 0.000 0.620 141 A CB -0.704 18.362 19.000 0.110 0.000 0.821 141 A HN 0.126 nan 8.150 nan 0.000 0.443 142 V N -1.801 118.241 119.914 0.214 0.000 2.261 142 V HA -0.245 3.871 4.120 -0.006 0.000 0.246 142 V C 2.341 178.810 176.094 0.624 0.000 1.047 142 V CA 1.723 64.217 62.300 0.323 0.000 1.015 142 V CB -0.968 30.981 31.823 0.210 0.000 0.642 142 V HN 0.782 nan 8.190 nan 0.000 0.446 143 W N 0.676 122.169 121.300 0.321 0.000 2.519 143 W HA 0.130 4.788 4.660 -0.004 0.000 0.266 143 W C 2.265 178.938 176.519 0.258 0.000 1.253 143 W CA 0.954 58.465 57.345 0.276 0.000 1.274 143 W CB -1.122 28.407 29.460 0.115 0.000 1.114 143 W HN 0.352 nan 8.180 nan 0.000 0.596 144 G N -1.605 107.488 108.800 0.488 0.000 3.233 144 G HA2 -0.081 3.876 3.960 -0.006 0.000 0.227 144 G HA3 -0.081 3.876 3.960 -0.006 0.000 0.227 144 G C -0.120 175.005 174.900 0.374 0.000 1.175 144 G CA -0.464 44.847 45.100 0.352 0.000 0.781 144 G HN 0.119 nan 8.290 nan 0.000 0.542 145 Y N 3.033 123.566 120.300 0.389 0.000 2.712 145 Y HA 0.318 4.864 4.550 -0.006 0.000 0.333 145 Y C 0.598 176.664 175.900 0.278 0.000 1.225 145 Y CA 0.250 58.535 58.100 0.308 0.000 1.499 145 Y CB 0.690 39.326 38.460 0.295 0.000 1.288 145 Y HN 0.066 nan 8.280 nan 0.000 0.575 146 T N 5.007 119.253 114.554 -0.513 0.000 2.893 146 T HA 0.526 4.872 4.350 -0.006 0.000 0.291 146 T C -3.007 171.121 174.700 -0.954 0.000 1.028 146 T CA -2.608 59.234 62.100 -0.431 0.000 0.995 146 T CB 1.835 70.612 68.868 -0.152 0.000 1.051 146 T HN 0.394 nan 8.240 nan 0.000 0.470 147 P HA 0.358 nan 4.420 nan 0.000 0.264 147 P C -0.520 176.810 177.300 0.051 0.000 1.193 147 P CA 0.355 63.366 63.100 -0.148 0.000 0.763 147 P CB 0.460 32.236 31.700 0.128 0.000 0.810 148 S N 1.930 117.736 115.700 0.177 0.000 2.715 148 S HA 0.125 4.591 4.470 -0.006 0.000 0.290 148 S C 0.680 175.167 174.600 -0.188 0.000 1.008 148 S CA -0.745 57.375 58.200 -0.133 0.000 0.850 148 S CB -0.313 62.818 63.200 -0.116 0.000 1.059 148 S HN 0.346 nan 8.310 nan 0.000 0.455 149 I N -0.557 119.714 120.570 -0.499 0.000 2.361 149 I HA 0.050 4.217 4.170 -0.006 0.000 0.251 149 I C 2.128 178.191 176.117 -0.090 0.000 1.133 149 I CA 1.919 63.051 61.300 -0.279 0.000 1.413 149 I CB -0.461 37.352 38.000 -0.312 0.000 1.073 149 I HN 0.806 nan 8.210 nan 0.000 0.424 150 E N 2.181 122.326 120.200 -0.091 0.000 2.106 150 E HA -0.186 4.160 4.350 -0.006 0.000 0.192 150 E C 1.942 178.548 176.600 0.010 0.000 0.984 150 E CA 1.511 57.887 56.400 -0.040 0.000 0.806 150 E CB -0.154 29.518 29.700 -0.047 0.000 0.750 150 E HN 0.471 nan 8.360 nan 0.000 0.458 151 N N -0.168 118.554 118.700 0.037 0.000 2.188 151 N HA -0.137 4.600 4.740 -0.006 0.000 0.184 151 N C 1.572 177.232 175.510 0.251 0.000 1.018 151 N CA 1.352 54.473 53.050 0.119 0.000 0.858 151 N CB -0.312 38.194 38.487 0.032 0.000 0.989 151 N HN 0.257 nan 8.380 nan 0.000 0.426 152 M N 1.131 120.903 119.600 0.286 0.000 2.200 152 M HA -0.004 4.472 4.480 -0.006 0.000 0.265 152 M C 1.966 178.271 176.300 0.009 0.000 1.066 152 M CA 1.275 56.676 55.300 0.169 0.000 1.127 152 M CB -0.210 32.493 32.600 0.171 0.000 1.379 152 M HN 0.008 nan 8.290 nan 0.000 0.420 153 R N -0.385 120.121 120.500 0.010 0.000 2.096 153 R HA -0.201 4.135 4.340 -0.006 0.000 0.235 153 R C 2.045 178.320 176.300 -0.041 0.000 1.127 153 R CA 2.019 58.100 56.100 -0.032 0.000 0.968 153 R CB -0.562 29.723 30.300 -0.026 0.000 0.861 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 N N 0.307 119.005 118.700 -0.003 0.000 2.120 154 N HA -0.126 4.611 4.740 -0.006 0.000 0.188 154 N C 1.752 177.259 175.510 -0.004 0.000 1.024 154 N CA 1.391 54.443 53.050 0.003 0.000 0.852 154 N CB -0.112 38.396 38.487 0.035 0.000 1.003 154 N HN 0.252 nan 8.380 nan 0.000 0.424 155 L N -0.020 121.200 121.223 -0.004 0.000 2.056 155 L HA -0.120 4.216 4.340 -0.006 0.000 0.207 155 L C 2.184 178.961 176.870 -0.154 0.000 1.078 155 L CA 0.850 55.669 54.840 -0.035 0.000 0.749 155 L CB -0.519 41.474 42.059 -0.109 0.000 0.901 155 L HN 0.272 nan 8.230 nan 0.000 0.433 156 L N -0.506 120.550 121.223 -0.278 0.000 2.083 156 L HA -0.235 4.102 4.340 -0.006 0.000 0.209 156 L C 2.232 178.906 176.870 -0.327 0.000 1.083 156 L CA 1.056 55.619 54.840 -0.462 0.000 0.752 156 L CB -0.609 41.218 42.059 -0.387 0.000 0.899 156 L HN 0.273 nan 8.230 nan 0.000 0.433 157 D N 0.249 120.551 120.400 -0.163 0.000 2.144 157 D HA -0.145 4.491 4.640 -0.006 0.000 0.199 157 D C 2.282 178.548 176.300 -0.058 0.000 0.984 157 D CA 1.235 55.175 54.000 -0.101 0.000 0.834 157 D CB -0.040 40.723 40.800 -0.061 0.000 0.955 157 D HN 0.328 nan 8.370 nan 0.000 0.465 158 I N -0.048 120.516 120.570 -0.011 0.000 2.286 158 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 158 I C 1.940 178.073 176.117 0.027 0.000 1.115 158 I CA 0.692 62.005 61.300 0.022 0.000 1.392 158 I CB -0.096 37.941 38.000 0.062 0.000 1.065 158 I HN -0.107 nan 8.210 nan 0.000 0.418 159 F N 1.065 120.859 119.950 -0.260 0.000 2.234 159 F HA 0.120 4.643 4.527 -0.006 0.000 0.296 159 F C 1.690 177.370 175.800 -0.199 0.000 1.089 159 F CA 0.192 58.019 58.000 -0.288 0.000 1.343 159 F CB -0.567 38.032 39.000 -0.667 0.000 1.040 159 F HN -0.115 nan 8.300 nan 0.000 0.498 160 A N -1.261 121.521 122.820 -0.062 0.000 2.316 160 A HA 0.255 4.571 4.320 -0.006 0.000 0.284 160 A C 0.422 178.089 177.584 0.138 0.000 1.115 160 A CA -0.386 51.710 52.037 0.097 0.000 0.812 160 A CB 0.066 19.087 19.000 0.036 0.000 1.064 160 A HN 0.413 nan 8.150 nan 0.000 0.489 161 Y N 0.993 121.358 120.300 0.108 0.000 2.266 161 Y HA 0.102 4.648 4.550 -0.006 0.000 0.294 161 Y C 0.571 176.508 175.900 0.061 0.000 1.127 161 Y CA 1.237 59.378 58.100 0.068 0.000 1.140 161 Y CB 0.403 38.906 38.460 0.070 0.000 1.071 161 Y HN 0.555 nan 8.280 nan 0.000 0.525 162 D N 1.087 121.497 120.400 0.017 0.000 2.411 162 D HA 0.135 4.771 4.640 -0.006 0.000 0.225 162 D C 0.528 176.828 176.300 0.001 0.000 1.156 162 D CA -0.075 53.884 54.000 -0.068 0.000 0.874 162 D CB 0.586 41.444 40.800 0.097 0.000 1.034 162 D HN 0.355 nan 8.370 nan 0.000 0.502 163 R N 1.266 121.726 120.500 -0.067 0.000 2.328 163 R HA -0.084 4.252 4.340 -0.006 0.000 0.207 163 R C 1.944 178.244 176.300 0.001 0.000 1.056 163 R CA 0.745 56.827 56.100 -0.031 0.000 1.016 163 R CB 0.053 30.317 30.300 -0.061 0.000 0.872 163 R HN 0.389 nan 8.270 nan 0.000 0.471 164 S N 0.439 116.143 115.700 0.007 0.000 2.474 164 S HA -0.045 4.422 4.470 -0.006 0.000 0.235 164 S C 1.823 176.453 174.600 0.049 0.000 0.997 164 S CA 0.663 58.873 58.200 0.018 0.000 0.949 164 S CB -0.179 63.028 63.200 0.013 0.000 0.766 164 S HN 0.282 nan 8.310 nan 0.000 0.517 165 L N 1.101 122.381 121.223 0.095 0.000 2.313 165 L HA 0.181 4.517 4.340 -0.006 0.000 0.214 165 L C 0.363 177.333 176.870 0.168 0.000 1.119 165 L CA 0.125 55.058 54.840 0.155 0.000 0.809 165 L CB -0.288 41.942 42.059 0.284 0.000 0.933 165 L HN 0.193 nan 8.230 nan 0.000 0.449 166 V N 1.532 121.508 119.914 0.103 0.000 2.352 166 V HA 0.063 4.180 4.120 -0.006 0.000 0.253 166 V C 0.702 176.814 176.094 0.029 0.000 1.083 166 V CA -0.166 62.162 62.300 0.045 0.000 0.993 166 V CB -0.102 31.702 31.823 -0.032 0.000 1.111 166 V HN 0.342 nan 8.190 nan 0.000 0.490 167 T N -0.193 114.386 114.554 0.042 0.000 2.927 167 T HA 0.295 4.642 4.350 -0.006 0.000 0.281 167 T C 0.826 175.535 174.700 0.014 0.000 0.998 167 T CA -0.788 61.327 62.100 0.025 0.000 1.019 167 T CB 1.667 70.552 68.868 0.030 0.000 1.061 167 T HN 0.431 nan 8.240 nan 0.000 0.518 168 D N 0.722 121.126 120.400 0.006 0.000 2.149 168 D HA -0.095 4.542 4.640 -0.006 0.000 0.198 168 D C 1.802 178.108 176.300 0.009 0.000 0.990 168 D CA 1.302 55.302 54.000 -0.000 0.000 0.839 168 D CB -0.023 40.774 40.800 -0.005 0.000 0.948 168 D HN 0.658 nan 8.370 nan 0.000 0.460 169 E N 0.597 120.807 120.200 0.016 0.000 2.051 169 E HA -0.123 4.223 4.350 -0.006 0.000 0.192 169 E C 1.988 178.607 176.600 0.032 0.000 0.991 169 E CA 0.201 56.615 56.400 0.023 0.000 0.799 169 E CB -0.426 29.286 29.700 0.021 0.000 0.748 169 E HN 0.153 nan 8.360 nan 0.000 0.449 170 L N 0.442 121.687 121.223 0.036 0.000 2.046 170 L HA -0.070 4.267 4.340 -0.006 0.000 0.208 170 L C 2.037 178.927 176.870 0.033 0.000 1.077 170 L CA 2.069 56.937 54.840 0.045 0.000 0.747 170 L CB -0.864 41.240 42.059 0.076 0.000 0.896 170 L HN 0.119 nan 8.230 nan 0.000 0.432 171 A N -0.420 122.413 122.820 0.021 0.000 1.933 171 A HA -0.247 4.070 4.320 -0.006 0.000 0.218 171 A C 2.545 180.168 177.584 0.066 0.000 1.175 171 A CA 1.786 53.834 52.037 0.018 0.000 0.628 171 A CB -0.653 18.346 19.000 -0.002 0.000 0.814 171 A HN 0.529 nan 8.150 nan 0.000 0.444 172 R N -0.312 120.224 120.500 0.061 0.000 2.075 172 R HA -0.026 4.310 4.340 -0.006 0.000 0.232 172 R C 1.930 178.311 176.300 0.136 0.000 1.126 172 R CA 1.448 57.611 56.100 0.106 0.000 0.963 172 R CB -0.378 29.959 30.300 0.062 0.000 0.858 172 R HN 0.507 nan 8.270 nan 0.000 0.435 173 L N 0.359 121.627 121.223 0.074 0.000 2.056 173 L HA -0.128 4.208 4.340 -0.006 0.000 0.207 173 L C 2.555 179.440 176.870 0.024 0.000 1.078 173 L CA 0.988 55.856 54.840 0.047 0.000 0.749 173 L CB -0.324 41.756 42.059 0.037 0.000 0.901 173 L HN 0.132 nan 8.230 nan 0.000 0.433 174 R N -0.822 119.691 120.500 0.022 0.000 2.119 174 R HA -0.135 4.202 4.340 -0.006 0.000 0.222 174 R C 2.005 178.290 176.300 -0.026 0.000 1.088 174 R CA 0.916 56.996 56.100 -0.034 0.000 0.984 174 R CB -1.012 29.241 30.300 -0.078 0.000 0.884 174 R HN 0.371 nan 8.270 nan 0.000 0.447 175 Y N 2.255 122.531 120.300 -0.040 0.000 2.145 175 Y HA -0.154 4.393 4.550 -0.006 0.000 0.286 175 Y C 1.814 177.705 175.900 -0.014 0.000 1.145 175 Y CA 1.591 59.699 58.100 0.013 0.000 1.148 175 Y CB -0.142 38.339 38.460 0.034 0.000 0.981 175 Y HN 0.082 nan 8.280 nan 0.000 0.507 176 E N 0.157 120.244 120.200 -0.188 0.000 2.110 176 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 176 E C 2.345 178.759 176.600 -0.310 0.000 0.988 176 E CA 1.001 57.228 56.400 -0.289 0.000 0.804 176 E CB -0.327 29.326 29.700 -0.079 0.000 0.745 176 E HN 0.609 nan 8.360 nan 0.000 0.458 177 A N 1.347 124.029 122.820 -0.231 0.000 1.930 177 A HA -0.177 4.140 4.320 -0.006 0.000 0.217 177 A C 2.294 179.626 177.584 -0.420 0.000 1.175 177 A CA 1.738 53.600 52.037 -0.291 0.000 0.627 177 A CB -0.503 18.410 19.000 -0.145 0.000 0.815 177 A HN 0.324 nan 8.150 nan 0.000 0.443 178 S N 0.345 115.868 115.700 -0.295 0.000 2.453 178 S HA -0.051 4.415 4.470 -0.006 0.000 0.231 178 S C 1.492 175.984 174.600 -0.181 0.000 1.005 178 S CA 1.017 59.102 58.200 -0.192 0.000 0.949 178 S CB -0.720 62.420 63.200 -0.099 0.000 0.774 178 S HN 0.872 nan 8.310 nan 0.000 0.510 179 I N -1.401 118.962 120.570 -0.345 0.000 3.904 179 I HA 0.298 4.465 4.170 -0.006 0.000 0.333 179 I C 0.170 176.131 176.117 -0.261 0.000 1.361 179 I CA -0.744 60.392 61.300 -0.273 0.000 1.116 179 I CB -0.352 37.421 38.000 -0.378 0.000 1.028 179 I HN 0.098 nan 8.210 nan 0.000 0.398 180 Q N 2.653 122.177 119.800 -0.461 0.000 2.432 180 Q HA 0.190 4.527 4.340 -0.006 0.000 0.264 180 Q C -2.124 173.793 176.000 -0.138 0.000 1.035 180 Q CA -1.671 53.849 55.803 -0.471 0.000 0.908 180 Q CB -0.290 27.798 28.738 -1.084 0.000 1.280 180 Q HN 0.133 nan 8.270 nan 0.000 0.455 181 P HA -0.142 nan 4.420 nan 0.000 0.258 181 P C 0.497 177.922 177.300 0.208 0.000 1.172 181 P CA 1.582 64.735 63.100 0.088 0.000 0.762 181 P CB 0.113 31.858 31.700 0.075 0.000 0.764 182 G N 2.220 111.107 108.800 0.146 0.000 2.267 182 G HA2 -0.385 3.571 3.960 -0.006 0.000 0.257 182 G HA3 -0.385 3.571 3.960 -0.006 0.000 0.257 182 G C 0.941 175.906 174.900 0.108 0.000 0.998 182 G CA 0.092 45.257 45.100 0.108 0.000 0.620 182 G HN 0.373 nan 8.290 nan 0.000 0.529 183 F N 0.820 120.721 119.950 -0.081 0.000 2.031 183 F HA 0.003 4.526 4.527 -0.006 0.000 0.295 183 F C 2.844 178.626 175.800 -0.031 0.000 1.133 183 F CA 2.279 60.220 58.000 -0.098 0.000 1.188 183 F CB -0.820 38.095 39.000 -0.141 0.000 0.974 183 F HN 0.300 nan 8.300 nan 0.000 0.473 184 Q N 0.544 120.473 119.800 0.215 0.000 2.226 184 Q HA -0.185 4.152 4.340 -0.006 0.000 0.204 184 Q C 1.741 177.834 176.000 0.154 0.000 0.975 184 Q CA 1.581 57.511 55.803 0.210 0.000 0.866 184 Q CB -0.231 28.607 28.738 0.166 0.000 0.915 184 Q HN 0.355 nan 8.270 nan 0.000 0.440 185 E N -0.539 119.709 120.200 0.081 0.000 2.031 185 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 185 E C 1.999 178.576 176.600 -0.039 0.000 0.994 185 E CA 1.708 58.122 56.400 0.023 0.000 0.800 185 E CB -0.405 29.304 29.700 0.015 0.000 0.752 185 E HN 0.529 nan 8.360 nan 0.000 0.447 186 S N -0.108 115.539 115.700 -0.088 0.000 2.402 186 S HA -0.131 4.335 4.470 -0.006 0.000 0.229 186 S C 2.015 176.408 174.600 -0.345 0.000 1.021 186 S CA 0.648 58.714 58.200 -0.224 0.000 0.974 186 S CB -0.515 62.504 63.200 -0.302 0.000 0.800 186 S HN 0.275 nan 8.310 nan 0.000 0.484 187 F N 3.850 123.593 119.950 -0.346 0.000 2.075 187 F HA -0.077 4.446 4.527 -0.006 0.000 0.297 187 F C 2.697 178.365 175.800 -0.220 0.000 1.113 187 F CA 1.710 59.524 58.000 -0.309 0.000 1.218 187 F CB -0.810 38.136 39.000 -0.091 0.000 0.984 187 F HN 0.372 nan 8.300 nan 0.000 0.472 188 S N -0.653 114.978 115.700 -0.115 0.000 2.419 188 S HA -0.166 4.300 4.470 -0.006 0.000 0.233 188 S C 1.971 176.423 174.600 -0.246 0.000 1.016 188 S CA 1.050 59.161 58.200 -0.149 0.000 0.974 188 S CB -1.213 62.009 63.200 0.036 0.000 0.786 188 S HN 0.504 nan 8.310 nan 0.000 0.492 189 S N -0.085 115.448 115.700 -0.279 0.000 2.558 189 S HA 0.242 4.709 4.470 -0.006 0.000 0.217 189 S C 1.549 175.860 174.600 -0.482 0.000 0.975 189 S CA 0.243 58.277 58.200 -0.276 0.000 0.912 189 S CB -0.288 62.805 63.200 -0.179 0.000 0.776 189 S HN 0.336 nan 8.310 nan 0.000 0.526 190 M N 1.311 120.447 119.600 -0.773 0.000 2.123 190 M HA 0.334 4.810 4.480 -0.006 0.000 0.263 190 M C -0.393 174.951 176.300 -1.593 0.000 1.069 190 M CA 1.256 55.791 55.300 -1.276 0.000 1.133 190 M CB -0.258 31.293 32.600 -1.749 0.000 1.356 190 M HN 0.343 nan 8.290 nan 0.000 0.415 191 F N 0.605 120.057 119.950 -0.829 0.000 2.597 191 F HA 0.437 4.961 4.527 -0.004 0.000 0.336 191 F C -2.229 173.519 175.800 -0.086 0.000 1.432 191 F CA -3.114 54.403 58.000 -0.805 0.000 1.120 191 F CB -0.665 37.657 39.000 -1.129 0.000 1.253 191 F HN 0.025 nan 8.300 nan 0.000 0.546 192 P HA 0.011 nan 4.420 nan 0.000 0.272 192 P C 0.083 177.641 177.300 0.429 0.000 1.223 192 P CA -0.044 63.218 63.100 0.272 0.000 0.784 192 P CB 1.145 32.941 31.700 0.161 0.000 0.923 193 E N 2.288 122.638 120.200 0.251 0.000 2.413 193 E HA 0.091 4.437 4.350 -0.006 0.000 0.263 193 E C -1.612 175.059 176.600 0.118 0.000 1.015 193 E CA -0.974 55.532 56.400 0.177 0.000 0.916 193 E CB -0.321 29.454 29.700 0.125 0.000 0.947 193 E HN 0.417 nan 8.360 nan 0.000 0.440 194 P HA 0.193 nan 4.420 nan 0.000 0.281 194 P C 0.048 177.316 177.300 -0.052 0.000 1.252 194 P CA -0.215 62.885 63.100 0.000 0.000 0.778 194 P CB 0.804 32.472 31.700 -0.053 0.000 0.895 195 R N 1.615 122.171 120.500 0.093 0.000 2.280 195 R HA -0.108 4.228 4.340 -0.006 0.000 0.207 195 R C 1.904 178.248 176.300 0.074 0.000 1.043 195 R CA 0.598 56.833 56.100 0.223 0.000 1.006 195 R CB -0.160 30.447 30.300 0.512 0.000 0.885 195 R HN 0.485 nan 8.270 nan 0.000 0.467 196 Q N 1.704 121.470 119.800 -0.058 0.000 2.181 196 Q HA -0.135 4.202 4.340 -0.006 0.000 0.205 196 Q C 1.705 177.591 176.000 -0.190 0.000 0.980 196 Q CA 1.569 57.308 55.803 -0.107 0.000 0.862 196 Q CB -0.024 28.648 28.738 -0.110 0.000 0.905 196 Q HN 0.223 nan 8.270 nan 0.000 0.429 197 R N -1.189 119.059 120.500 -0.418 0.000 2.105 197 R HA -0.175 4.162 4.340 -0.006 0.000 0.239 197 R C 1.939 177.965 176.300 -0.458 0.000 1.135 197 R CA 1.884 57.600 56.100 -0.639 0.000 0.967 197 R CB -0.448 29.118 30.300 -1.223 0.000 0.861 197 R HN 0.475 nan 8.270 nan 0.000 0.442 198 W N 0.214 121.626 121.300 0.187 0.000 2.518 198 W HA 0.104 4.760 4.660 -0.007 0.000 0.273 198 W C 1.870 178.562 176.519 0.289 0.000 1.247 198 W CA -0.358 57.138 57.345 0.252 0.000 1.288 198 W CB -0.112 29.488 29.460 0.234 0.000 1.107 198 W HN -0.028 nan 8.180 nan 0.000 0.586 199 I N 0.721 121.502 120.570 0.351 0.000 2.202 199 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 199 I C 1.852 178.017 176.117 0.079 0.000 1.091 199 I CA 1.361 62.736 61.300 0.124 0.000 1.368 199 I CB -0.475 37.343 38.000 -0.303 0.000 1.058 199 I HN -0.112 nan 8.210 nan 0.000 0.410 200 D N 1.149 121.568 120.400 0.032 0.000 2.117 200 D HA -0.137 4.499 4.640 -0.006 0.000 0.197 200 D C 2.230 178.601 176.300 0.119 0.000 0.987 200 D CA 1.541 55.562 54.000 0.034 0.000 0.829 200 D CB -0.225 40.562 40.800 -0.022 0.000 0.961 200 D HN 0.333 nan 8.370 nan 0.000 0.460 201 A N 0.320 123.260 122.820 0.201 0.000 1.969 201 A HA -0.048 4.269 4.320 -0.006 0.000 0.218 201 A C 2.245 180.012 177.584 0.304 0.000 1.169 201 A CA 0.726 52.928 52.037 0.275 0.000 0.635 201 A CB -0.592 18.669 19.000 0.435 0.000 0.810 201 A HN 0.210 nan 8.150 nan 0.000 0.445 202 L N -0.737 120.697 121.223 0.352 0.000 2.418 202 L HA 0.115 4.452 4.340 -0.006 0.000 0.218 202 L C 1.559 178.572 176.870 0.238 0.000 1.125 202 L CA 0.066 55.111 54.840 0.342 0.000 0.835 202 L CB -0.420 41.898 42.059 0.431 0.000 0.953 202 L HN 0.404 nan 8.230 nan 0.000 0.454 203 A N -0.481 122.457 122.820 0.196 0.000 2.313 203 A HA 0.491 4.807 4.320 -0.006 0.000 0.261 203 A C 0.200 177.863 177.584 0.131 0.000 1.090 203 A CA -0.097 52.032 52.037 0.154 0.000 0.807 203 A CB 0.517 19.590 19.000 0.122 0.000 1.055 203 A HN 0.122 nan 8.150 nan 0.000 0.492 204 S N -0.296 115.473 115.700 0.114 0.000 2.568 204 S HA 0.583 5.049 4.470 -0.006 0.000 0.302 204 S C 0.323 174.970 174.600 0.079 0.000 1.082 204 S CA -0.225 58.031 58.200 0.094 0.000 1.009 204 S CB 1.507 64.761 63.200 0.090 0.000 1.069 204 S HN 1.161 nan 8.310 nan 0.000 0.500 205 S N 1.178 116.917 115.700 0.065 0.000 2.585 205 S HA 0.154 4.621 4.470 -0.006 0.000 0.273 205 S C 0.356 174.986 174.600 0.049 0.000 1.339 205 S CA -0.320 57.911 58.200 0.053 0.000 1.028 205 S CB 0.326 63.552 63.200 0.043 0.000 0.906 205 S HN 0.604 nan 8.310 nan 0.000 0.528 206 D N 1.628 122.054 120.400 0.044 0.000 2.123 206 D HA -0.091 4.545 4.640 -0.006 0.000 0.196 206 D C 1.801 178.122 176.300 0.034 0.000 0.992 206 D CA 1.681 55.704 54.000 0.039 0.000 0.833 206 D CB -0.391 40.429 40.800 0.032 0.000 0.954 206 D HN 0.735 nan 8.370 nan 0.000 0.455 207 E N 0.788 121.007 120.200 0.031 0.000 2.058 207 E HA -0.146 4.200 4.350 -0.006 0.000 0.194 207 E C 1.703 178.320 176.600 0.029 0.000 0.997 207 E CA 1.108 57.524 56.400 0.026 0.000 0.801 207 E CB -0.288 29.426 29.700 0.023 0.000 0.746 207 E HN 0.277 nan 8.360 nan 0.000 0.450 208 D N -0.086 120.334 120.400 0.033 0.000 2.117 208 D HA -0.076 4.560 4.640 -0.006 0.000 0.198 208 D C 2.008 178.332 176.300 0.040 0.000 0.982 208 D CA 0.705 54.726 54.000 0.035 0.000 0.828 208 D CB -0.221 40.603 40.800 0.041 0.000 0.967 208 D HN 0.175 nan 8.370 nan 0.000 0.464 209 I N 0.764 121.362 120.570 0.045 0.000 2.335 209 I HA -0.248 3.918 4.170 -0.006 0.000 0.251 209 I C 2.044 178.186 176.117 0.042 0.000 1.129 209 I CA 1.081 62.410 61.300 0.049 0.000 1.402 209 I CB -0.144 37.888 38.000 0.053 0.000 1.069 209 I HN -0.050 nan 8.210 nan 0.000 0.424 210 K N 0.217 120.638 120.400 0.035 0.000 2.362 210 K HA -0.128 4.189 4.320 -0.006 0.000 0.200 210 K C 1.916 178.533 176.600 0.029 0.000 1.046 210 K CA 1.745 58.050 56.287 0.030 0.000 0.952 210 K CB -0.227 32.287 32.500 0.024 0.000 0.753 210 K HN 0.491 nan 8.250 nan 0.000 0.466 211 T N -1.140 113.433 114.554 0.030 0.000 3.100 211 T HA 0.102 4.448 4.350 -0.006 0.000 0.253 211 T C 0.703 175.423 174.700 0.033 0.000 1.118 211 T CA -0.155 61.962 62.100 0.028 0.000 1.058 211 T CB -0.193 68.689 68.868 0.024 0.000 0.953 211 T HN -0.028 nan 8.240 nan 0.000 0.515 212 L N 3.329 124.576 121.223 0.040 0.000 2.534 212 L HA 0.186 4.522 4.340 -0.006 0.000 0.271 212 L C -0.872 176.026 176.870 0.047 0.000 1.178 212 L CA -1.210 53.659 54.840 0.048 0.000 0.907 212 L CB 0.606 42.700 42.059 0.057 0.000 1.164 212 L HN 0.154 nan 8.230 nan 0.000 0.482 213 P HA 0.025 nan 4.420 nan 0.000 0.252 213 P C -0.295 177.039 177.300 0.056 0.000 1.218 213 P CA -0.040 63.087 63.100 0.045 0.000 0.807 213 P CB 0.248 31.971 31.700 0.037 0.000 1.072 214 N N 1.659 120.401 118.700 0.070 0.000 2.492 214 N HA 0.039 4.775 4.740 -0.006 0.000 0.262 214 N C 0.351 175.931 175.510 0.117 0.000 1.202 214 N CA 0.196 53.300 53.050 0.091 0.000 0.926 214 N CB 0.088 38.639 38.487 0.108 0.000 1.078 214 N HN -0.009 nan 8.380 nan 0.000 0.454 215 E N 1.020 121.298 120.200 0.129 0.000 2.366 215 E HA 0.104 4.450 4.350 -0.006 0.000 0.266 215 E C -0.407 176.412 176.600 0.365 0.000 1.015 215 E CA 0.487 57.006 56.400 0.197 0.000 0.906 215 E CB 0.465 30.236 29.700 0.118 0.000 0.979 215 E HN 0.491 nan 8.360 nan 0.000 0.443 216 T N 2.989 117.731 114.554 0.313 0.000 2.893 216 T HA 0.416 4.762 4.350 -0.006 0.000 0.293 216 T C -0.807 173.823 174.700 -0.118 0.000 1.027 216 T CA -0.675 61.545 62.100 0.201 0.000 0.988 216 T CB 1.242 70.171 68.868 0.101 0.000 1.043 216 T HN 0.196 nan 8.240 nan 0.000 0.461 217 L N 3.972 124.928 121.223 -0.444 0.000 2.316 217 L HA 0.646 4.982 4.340 -0.006 0.000 0.280 217 L C -1.265 175.424 176.870 -0.301 0.000 1.006 217 L CA -0.582 53.858 54.840 -0.666 0.000 0.836 217 L CB 0.444 41.667 42.059 -1.393 0.000 1.221 217 L HN 0.631 nan 8.230 nan 0.000 0.418 218 I N 6.424 126.889 120.570 -0.175 0.000 2.321 218 I HA 0.406 4.572 4.170 -0.006 0.000 0.291 218 I C -0.357 175.738 176.117 -0.037 0.000 0.998 218 I CA -0.259 61.006 61.300 -0.059 0.000 1.227 218 I CB 1.098 39.083 38.000 -0.025 0.000 1.368 218 I HN 0.494 nan 8.210 nan 0.000 0.466 219 I N 5.649 126.239 120.570 0.034 0.000 2.509 219 I HA 0.453 4.619 4.170 -0.006 0.000 0.293 219 I C -0.729 175.471 176.117 0.139 0.000 1.020 219 I CA -0.577 60.769 61.300 0.077 0.000 1.088 219 I CB 1.983 40.096 38.000 0.188 0.000 1.267 219 I HN 0.592 nan 8.210 nan 0.000 0.430 220 H N 2.302 121.392 119.070 0.034 0.000 3.046 220 H HA 0.545 5.098 4.556 -0.006 0.000 0.363 220 H C -0.399 174.984 175.328 0.092 0.000 1.203 220 H CA -0.483 55.595 56.048 0.049 0.000 1.169 220 H CB 2.121 31.873 29.762 -0.015 0.000 1.851 220 H HN 0.687 nan 8.280 nan 0.000 0.546 221 G N 2.244 111.141 108.800 0.163 0.000 2.325 221 G HA2 0.163 4.119 3.960 -0.006 0.000 0.298 221 G HA3 0.163 4.119 3.960 -0.006 0.000 0.298 221 G C 0.674 175.702 174.900 0.213 0.000 1.134 221 G CA -0.540 44.677 45.100 0.196 0.000 0.876 221 G HN 0.810 nan 8.290 nan 0.000 0.452 222 R N 1.409 121.981 120.500 0.120 0.000 2.103 222 R HA -0.149 4.187 4.340 -0.006 0.000 0.242 222 R C 1.303 177.640 176.300 0.062 0.000 1.142 222 R CA 1.872 58.007 56.100 0.059 0.000 0.960 222 R CB 0.066 30.367 30.300 0.002 0.000 0.858 222 R HN 0.537 nan 8.270 nan 0.000 0.439 223 E N 0.874 121.118 120.200 0.072 0.000 2.445 223 E HA 0.004 4.351 4.350 -0.006 0.000 0.189 223 E C -0.645 176.003 176.600 0.079 0.000 1.069 223 E CA -0.029 56.427 56.400 0.094 0.000 0.871 223 E CB -0.028 29.785 29.700 0.188 0.000 0.991 223 E HN 0.232 nan 8.360 nan 0.000 0.481 224 D N 1.280 121.731 120.400 0.084 0.000 2.570 224 D HA -0.112 4.525 4.640 -0.006 0.000 0.243 224 D C 0.320 176.587 176.300 -0.056 0.000 1.171 224 D CA 0.588 54.604 54.000 0.027 0.000 0.879 224 D CB 0.690 41.549 40.800 0.098 0.000 1.143 224 D HN 0.223 nan 8.370 nan 0.000 0.511 225 Q N 2.087 121.812 119.800 -0.125 0.000 2.392 225 Q HA 0.044 4.380 4.340 -0.006 0.000 0.203 225 Q C 1.533 177.387 176.000 -0.243 0.000 0.917 225 Q CA 0.084 55.801 55.803 -0.143 0.000 0.939 225 Q CB 0.878 29.554 28.738 -0.103 0.000 1.063 225 Q HN 0.374 nan 8.270 nan 0.000 0.516 226 V N -0.627 119.026 119.914 -0.434 0.000 2.490 226 V HA 0.054 4.170 4.120 -0.006 0.000 0.238 226 V C 0.732 176.533 176.094 -0.489 0.000 1.056 226 V CA 0.545 62.497 62.300 -0.579 0.000 1.075 226 V CB 0.643 31.785 31.823 -1.135 0.000 0.746 226 V HN -0.064 nan 8.190 nan 0.000 0.479 227 V N 3.603 123.198 119.914 -0.531 0.000 2.384 227 V HA 0.381 4.498 4.120 -0.006 0.000 0.287 227 V C -2.430 173.501 176.094 -0.273 0.000 1.020 227 V CA -1.931 60.068 62.300 -0.501 0.000 0.850 227 V CB 1.531 33.176 31.823 -0.295 0.000 0.987 227 V HN 0.311 nan 8.190 nan 0.000 0.436 228 P HA 0.029 nan 4.420 nan 0.000 0.268 228 P C 0.786 177.853 177.300 -0.388 0.000 1.205 228 P CA -0.217 62.711 63.100 -0.286 0.000 0.771 228 P CB 1.364 32.898 31.700 -0.275 0.000 0.858 229 L N 4.025 125.012 121.223 -0.394 0.000 2.081 229 L HA -0.230 4.107 4.340 -0.006 0.000 0.212 229 L C 2.436 179.010 176.870 -0.493 0.000 1.080 229 L CA 2.675 57.110 54.840 -0.675 0.000 0.754 229 L CB -1.603 40.266 42.059 -0.316 0.000 0.893 229 L HN 0.493 nan 8.230 nan 0.000 0.433 230 S N -2.131 113.392 115.700 -0.295 0.000 2.402 230 S HA -0.257 4.210 4.470 -0.006 0.000 0.233 230 S C 2.157 176.649 174.600 -0.181 0.000 1.030 230 S CA 1.459 59.544 58.200 -0.192 0.000 1.003 230 S CB -1.137 61.990 63.200 -0.121 0.000 0.813 230 S HN 0.610 nan 8.310 nan 0.000 0.477 231 S N 1.242 116.796 115.700 -0.244 0.000 2.368 231 S HA -0.060 4.407 4.470 -0.006 0.000 0.224 231 S C 2.043 176.579 174.600 -0.107 0.000 1.029 231 S CA 1.470 59.580 58.200 -0.150 0.000 0.988 231 S CB -0.786 62.272 63.200 -0.237 0.000 0.838 231 S HN 0.609 nan 8.310 nan 0.000 0.462 232 S N 1.136 116.715 115.700 -0.201 0.000 2.428 232 S HA 0.185 4.652 4.470 -0.006 0.000 0.230 232 S C 1.702 176.244 174.600 -0.096 0.000 1.014 232 S CA 0.703 58.847 58.200 -0.093 0.000 0.957 232 S CB -0.317 62.850 63.200 -0.055 0.000 0.784 232 S HN 0.461 nan 8.310 nan 0.000 0.499 233 L N 0.821 121.959 121.223 -0.142 0.000 2.093 233 L HA -0.068 4.268 4.340 -0.006 0.000 0.208 233 L C 2.668 179.503 176.870 -0.059 0.000 1.085 233 L CA 1.046 55.826 54.840 -0.100 0.000 0.755 233 L CB -0.383 41.610 42.059 -0.110 0.000 0.904 233 L HN 0.185 nan 8.230 nan 0.000 0.435 234 R N 0.957 121.428 120.500 -0.049 0.000 2.066 234 R HA -0.106 4.231 4.340 -0.006 0.000 0.232 234 R C 2.142 178.442 176.300 -0.000 0.000 1.131 234 R CA 1.548 57.639 56.100 -0.015 0.000 0.955 234 R CB -0.748 29.554 30.300 0.003 0.000 0.851 234 R HN 0.232 nan 8.270 nan 0.000 0.432 235 L N -0.568 120.658 121.223 0.005 0.000 2.127 235 L HA -0.064 4.272 4.340 -0.006 0.000 0.211 235 L C 2.292 179.166 176.870 0.007 0.000 1.089 235 L CA 1.487 56.340 54.840 0.021 0.000 0.757 235 L CB -0.797 41.283 42.059 0.035 0.000 0.899 235 L HN 0.468 nan 8.230 nan 0.000 0.434 236 G N -0.574 108.219 108.800 -0.012 0.000 2.471 236 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.219 236 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.219 236 G C 1.410 176.302 174.900 -0.014 0.000 1.125 236 G CA 0.343 45.431 45.100 -0.020 0.000 0.775 236 G HN 0.457 nan 8.290 nan 0.000 0.548 237 E N -0.324 119.870 120.200 -0.010 0.000 2.190 237 E HA 0.146 4.492 4.350 -0.006 0.000 0.191 237 E C 2.371 178.973 176.600 0.004 0.000 0.978 237 E CA -0.023 56.373 56.400 -0.006 0.000 0.839 237 E CB 0.046 29.742 29.700 -0.007 0.000 0.787 237 E HN 0.367 nan 8.360 nan 0.000 0.473 238 L N 0.838 122.068 121.223 0.011 0.000 2.127 238 L HA 0.080 4.416 4.340 -0.006 0.000 0.203 238 L C 1.163 178.047 176.870 0.023 0.000 1.080 238 L CA 0.396 55.248 54.840 0.020 0.000 0.768 238 L CB -0.005 42.071 42.059 0.028 0.000 0.924 238 L HN 0.028 nan 8.230 nan 0.000 0.444 239 I N 0.740 121.325 120.570 0.025 0.000 2.396 239 I HA -0.060 4.106 4.170 -0.006 0.000 0.289 239 I C 0.979 177.112 176.117 0.026 0.000 1.056 239 I CA -0.057 61.262 61.300 0.031 0.000 1.365 239 I CB 1.249 39.271 38.000 0.037 0.000 1.407 239 I HN 0.064 nan 8.210 nan 0.000 0.509 240 D N 5.177 125.594 120.400 0.029 0.000 2.077 240 D HA -0.130 4.506 4.640 -0.006 0.000 0.193 240 D C 1.121 177.440 176.300 0.030 0.000 0.989 240 D CA 1.595 55.611 54.000 0.026 0.000 0.831 240 D CB 0.290 41.106 40.800 0.026 0.000 0.979 240 D HN 0.383 nan 8.370 nan 0.000 0.449 241 R N 0.195 120.721 120.500 0.043 0.000 4.496 241 R HA 0.506 4.843 4.340 -0.006 0.000 0.211 241 R C -0.701 175.638 176.300 0.066 0.000 1.738 241 R CA -0.353 55.780 56.100 0.056 0.000 1.528 241 R CB 0.536 30.878 30.300 0.068 0.000 1.414 241 R HN 0.065 nan 8.270 nan 0.000 0.812 242 A N 1.162 124.004 122.820 0.036 0.000 2.356 242 A HA 0.507 4.823 4.320 -0.006 0.000 0.323 242 A C -0.675 176.899 177.584 -0.017 0.000 1.119 242 A CA -0.670 51.374 52.037 0.012 0.000 0.790 242 A CB 1.475 20.476 19.000 0.003 0.000 1.273 242 A HN 0.394 nan 8.150 nan 0.000 0.452 243 Q N -0.155 119.605 119.800 -0.067 0.000 2.375 243 Q HA 0.589 4.926 4.340 -0.006 0.000 0.271 243 Q C -1.743 174.191 176.000 -0.110 0.000 1.074 243 Q CA -0.787 54.962 55.803 -0.088 0.000 0.808 243 Q CB 2.756 31.420 28.738 -0.124 0.000 1.327 243 Q HN 0.616 nan 8.270 nan 0.000 0.441 244 L N 1.645 122.813 121.223 -0.091 0.000 2.362 244 L HA 0.495 4.831 4.340 -0.006 0.000 0.275 244 L C -1.685 175.118 176.870 -0.111 0.000 0.998 244 L CA -0.269 54.514 54.840 -0.094 0.000 0.820 244 L CB 1.472 43.477 42.059 -0.089 0.000 1.270 244 L HN 0.679 nan 8.230 nan 0.000 0.415 245 H N 3.424 122.358 119.070 -0.228 0.000 2.727 245 H HA 0.693 5.245 4.556 -0.006 0.000 0.330 245 H C -1.580 173.512 175.328 -0.392 0.000 0.986 245 H CA -0.509 55.337 56.048 -0.338 0.000 1.251 245 H CB 1.519 31.016 29.762 -0.441 0.000 1.493 245 H HN 0.454 nan 8.280 nan 0.000 0.515 246 V N 6.380 125.962 119.914 -0.554 0.000 2.398 246 V HA 0.255 4.371 4.120 -0.006 0.000 0.286 246 V C -0.597 175.284 176.094 -0.356 0.000 1.026 246 V CA -0.605 61.502 62.300 -0.322 0.000 0.868 246 V CB 0.685 32.396 31.823 -0.187 0.000 0.982 246 V HN 0.605 nan 8.190 nan 0.000 0.443 247 F N 2.997 122.948 119.950 0.002 0.000 2.405 247 F HA 0.637 5.160 4.527 -0.006 0.000 0.355 247 F C 1.109 176.869 175.800 -0.066 0.000 1.121 247 F CA -0.460 57.538 58.000 -0.003 0.000 1.112 247 F CB 1.187 40.215 39.000 0.048 0.000 1.126 247 F HN 0.575 nan 8.300 nan 0.000 0.481 248 G N 1.916 110.768 108.800 0.087 0.000 2.539 248 G HA2 0.402 4.359 3.960 -0.006 0.000 0.258 248 G HA3 0.402 4.359 3.960 -0.006 0.000 0.258 248 G C 0.017 174.810 174.900 -0.179 0.000 1.202 248 G CA -0.834 44.238 45.100 -0.046 0.000 0.851 248 G HN 0.795 nan 8.290 nan 0.000 0.556 249 R N -2.120 118.111 120.500 -0.449 0.000 3.336 249 R HA -0.187 4.150 4.340 -0.006 0.000 0.260 249 R C -0.443 175.335 176.300 -0.870 0.000 1.032 249 R CA 0.667 56.046 56.100 -1.202 0.000 0.693 249 R CB -2.204 27.650 30.300 -0.743 0.000 1.134 249 R HN 0.560 nan 8.270 nan 0.000 0.433 250 C N -1.010 118.040 119.300 -0.417 0.000 2.931 250 C HA 0.700 5.157 4.460 -0.006 0.000 0.370 250 C C 1.072 176.112 174.990 0.084 0.000 1.071 250 C CA 0.131 59.114 59.018 -0.057 0.000 1.266 250 C CB 1.397 29.142 27.740 0.008 0.000 1.691 250 C HN 0.635 nan 8.230 nan 0.000 0.511 251 G N 1.687 110.591 108.800 0.174 0.000 2.882 251 G HA2 0.256 4.213 3.960 -0.006 0.000 0.164 251 G HA3 0.256 4.213 3.960 -0.006 0.000 0.164 251 G C 0.288 175.247 174.900 0.097 0.000 1.429 251 G CA 0.166 45.355 45.100 0.148 0.000 1.059 251 G HN 0.897 nan 8.290 nan 0.000 0.581 252 H N -1.457 117.548 119.070 -0.109 0.000 2.533 252 H HA 0.131 4.683 4.556 -0.006 0.000 0.271 252 H C 0.179 175.492 175.328 -0.024 0.000 1.000 252 H CA -0.422 55.469 56.048 -0.261 0.000 1.149 252 H CB 0.067 29.425 29.762 -0.673 0.000 1.375 252 H HN 0.298 nan 8.280 nan 0.000 0.582 253 W N 1.047 122.297 121.300 -0.084 0.000 2.764 253 W HA 0.226 4.883 4.660 -0.006 0.000 0.427 253 W C 1.028 177.436 176.519 -0.185 0.000 0.896 253 W CA -0.494 56.806 57.345 -0.075 0.000 2.307 253 W CB -0.334 29.152 29.460 0.045 0.000 1.192 253 W HN 0.033 nan 8.180 nan 0.000 0.731 254 T N 0.360 114.863 114.554 -0.085 0.000 2.620 254 T HA -0.332 4.014 4.350 -0.006 0.000 0.267 254 T C 2.007 176.447 174.700 -0.434 0.000 1.044 254 T CA 2.301 64.280 62.100 -0.203 0.000 1.161 254 T CB -0.145 68.662 68.868 -0.102 0.000 0.862 254 T HN 0.320 nan 8.240 nan 0.000 0.438 255 Q N 0.639 120.045 119.800 -0.657 0.000 2.437 255 Q HA -0.042 4.294 4.340 -0.006 0.000 0.210 255 Q C 1.855 177.552 176.000 -0.505 0.000 0.972 255 Q CA 1.057 56.380 55.803 -0.800 0.000 0.903 255 Q CB -0.277 27.970 28.738 -0.818 0.000 0.967 255 Q HN 0.450 nan 8.270 nan 0.000 0.486 256 I N 0.476 120.711 120.570 -0.559 0.000 3.039 256 I HA 0.055 4.221 4.170 -0.006 0.000 0.270 256 I C 1.737 177.561 176.117 -0.487 0.000 1.150 256 I CA 0.578 61.469 61.300 -0.681 0.000 1.448 256 I CB -0.429 36.719 38.000 -1.420 0.000 1.197 256 I HN 0.191 nan 8.210 nan 0.000 0.450 257 E N 0.455 120.454 120.200 -0.336 0.000 2.447 257 E HA 0.009 4.355 4.350 -0.006 0.000 0.195 257 E C 0.457 176.926 176.600 -0.218 0.000 1.028 257 E CA 0.306 56.598 56.400 -0.180 0.000 0.876 257 E CB 0.487 30.191 29.700 0.008 0.000 0.885 257 E HN 0.334 nan 8.360 nan 0.000 0.500 258 Q N -0.221 119.387 119.800 -0.319 0.000 2.227 258 Q HA 0.143 4.479 4.340 -0.006 0.000 0.332 258 Q C 0.604 176.435 176.000 -0.280 0.000 0.878 258 Q CA 0.041 55.587 55.803 -0.428 0.000 1.120 258 Q CB 1.113 29.272 28.738 -0.964 0.000 1.315 258 Q HN 0.083 nan 8.270 nan 0.000 0.414 259 T N 0.928 115.369 114.554 -0.189 0.000 2.570 259 T HA -0.192 4.154 4.350 -0.006 0.000 0.266 259 T C 1.167 175.882 174.700 0.026 0.000 1.071 259 T CA 2.027 64.081 62.100 -0.077 0.000 1.172 259 T CB 0.050 68.855 68.868 -0.106 0.000 0.864 259 T HN 0.306 nan 8.240 nan 0.000 0.421 260 D N 0.570 120.960 120.400 -0.016 0.000 2.117 260 D HA -0.037 4.599 4.640 -0.006 0.000 0.197 260 D C 2.434 178.749 176.300 0.025 0.000 0.987 260 D CA 0.946 54.954 54.000 0.013 0.000 0.829 260 D CB -0.292 40.507 40.800 -0.003 0.000 0.961 260 D HN 0.348 nan 8.370 nan 0.000 0.460 261 R N -0.407 120.092 120.500 -0.003 0.000 2.081 261 R HA -0.094 4.243 4.340 -0.006 0.000 0.235 261 R C 2.300 178.670 176.300 0.117 0.000 1.131 261 R CA 0.771 56.898 56.100 0.046 0.000 0.960 261 R CB -0.472 29.848 30.300 0.033 0.000 0.856 261 R HN 0.172 nan 8.270 nan 0.000 0.436 262 F N 2.371 122.304 119.950 -0.029 0.000 2.075 262 F HA -0.217 4.306 4.527 -0.006 0.000 0.297 262 F C 1.830 177.634 175.800 0.006 0.000 1.113 262 F CA 1.578 59.608 58.000 0.050 0.000 1.218 262 F CB -0.246 38.756 39.000 0.003 0.000 0.984 262 F HN -0.053 nan 8.300 nan 0.000 0.472 263 N N 0.588 119.344 118.700 0.094 0.000 2.104 263 N HA -0.158 4.579 4.740 -0.006 0.000 0.190 263 N C 2.003 177.462 175.510 -0.085 0.000 1.024 263 N CA 1.413 54.461 53.050 -0.003 0.000 0.853 263 N CB -0.498 38.060 38.487 0.118 0.000 1.008 263 N HN 0.365 nan 8.380 nan 0.000 0.424 264 R N 0.435 120.906 120.500 -0.049 0.000 2.081 264 R HA 0.037 4.373 4.340 -0.006 0.000 0.235 264 R C 2.302 178.521 176.300 -0.136 0.000 1.131 264 R CA 0.741 56.807 56.100 -0.057 0.000 0.960 264 R CB -0.367 29.917 30.300 -0.027 0.000 0.856 264 R HN 0.203 nan 8.270 nan 0.000 0.436 265 L N 0.063 121.165 121.223 -0.202 0.000 2.017 265 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 265 L C 2.376 179.031 176.870 -0.358 0.000 1.073 265 L CA 1.115 55.783 54.840 -0.287 0.000 0.745 265 L CB -0.397 41.435 42.059 -0.378 0.000 0.894 265 L HN 0.059 nan 8.230 nan 0.000 0.432 266 V N -0.886 118.722 119.914 -0.510 0.000 2.295 266 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 266 V C 2.398 178.160 176.094 -0.552 0.000 1.049 266 V CA 1.543 63.441 62.300 -0.671 0.000 1.024 266 V CB -0.289 31.060 31.823 -0.790 0.000 0.648 266 V HN 0.187 nan 8.190 nan 0.000 0.447 267 V N 0.000 119.764 119.914 -0.250 0.000 2.287 267 V HA -0.283 3.834 4.120 -0.006 0.000 0.248 267 V C 2.435 178.506 176.094 -0.039 0.000 1.053 267 V CA 2.204 64.488 62.300 -0.026 0.000 1.027 267 V CB -0.693 31.184 31.823 0.089 0.000 0.646 267 V HN 0.629 nan 8.190 nan 0.000 0.447 268 E N -0.703 119.442 120.200 -0.091 0.000 2.106 268 E HA -0.225 4.122 4.350 -0.006 0.000 0.192 268 E C 2.049 178.632 176.600 -0.029 0.000 0.984 268 E CA 1.403 57.765 56.400 -0.063 0.000 0.806 268 E CB -0.227 29.432 29.700 -0.067 0.000 0.750 268 E HN 0.624 nan 8.360 nan 0.000 0.458 269 F N 0.832 120.618 119.950 -0.272 0.000 2.134 269 F HA -0.187 4.336 4.527 -0.006 0.000 0.299 269 F C 1.717 177.416 175.800 -0.170 0.000 1.097 269 F CA 1.235 59.063 58.000 -0.286 0.000 1.264 269 F CB -0.145 38.569 39.000 -0.477 0.000 1.001 269 F HN -0.091 nan 8.300 nan 0.000 0.479 270 F N 0.764 120.509 119.950 -0.343 0.000 2.259 270 F HA -0.033 4.490 4.527 -0.006 0.000 0.298 270 F C 2.222 177.940 175.800 -0.136 0.000 1.088 270 F CA 0.935 58.624 58.000 -0.519 0.000 1.358 270 F CB -1.775 36.812 39.000 -0.689 0.000 1.040 270 F HN 0.082 nan 8.300 nan 0.000 0.505 271 N N 0.208 119.011 118.700 0.170 0.000 2.272 271 N HA -0.183 4.554 4.740 -0.006 0.000 0.185 271 N C 1.544 177.072 175.510 0.029 0.000 1.014 271 N CA 0.960 54.082 53.050 0.120 0.000 0.870 271 N CB -0.168 38.321 38.487 0.003 0.000 0.975 271 N HN 0.420 nan 8.380 nan 0.000 0.433 272 E N 0.973 121.154 120.200 -0.032 0.000 2.153 272 E HA -0.073 4.274 4.350 -0.006 0.000 0.194 272 E C 0.940 177.516 176.600 -0.040 0.000 0.988 272 E CA 0.297 56.667 56.400 -0.050 0.000 0.811 272 E CB 0.035 29.685 29.700 -0.083 0.000 0.746 272 E HN 0.340 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.793 122.820 -0.045 0.000 2.254 273 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 273 A CA 0.000 52.038 52.037 0.002 0.000 0.836 273 A CB 0.000 19.036 19.000 0.060 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486