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 1uka_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 0.000 175.431 175.510 -0.132 0.000 1.280 3 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 3 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 4 L N 1.819 122.932 121.223 -0.183 0.000 2.450 4 L HA -0.042 4.295 4.340 -0.005 0.000 0.224 4 L C 1.654 178.203 176.870 -0.536 0.000 1.149 4 L CA 1.002 55.595 54.840 -0.412 0.000 0.816 4 L CB 0.046 41.741 42.059 -0.607 0.000 0.932 4 L HN 0.554 nan 8.230 nan 0.000 0.449 5 E N 0.164 120.266 120.200 -0.162 0.000 2.347 5 E HA 0.005 4.352 4.350 -0.005 0.000 0.196 5 E C 0.590 177.425 176.600 0.391 0.000 1.008 5 E CA 0.280 56.819 56.400 0.232 0.000 0.852 5 E CB 0.206 30.230 29.700 0.540 0.000 0.783 5 E HN 0.475 nan 8.360 nan 0.000 0.505 6 I N 1.039 121.644 120.570 0.058 0.000 2.371 6 I HA 0.124 4.291 4.170 -0.005 0.000 0.290 6 I C 0.880 176.919 176.117 -0.130 0.000 1.028 6 I CA -0.363 60.870 61.300 -0.112 0.000 1.345 6 I CB 1.412 39.191 38.000 -0.368 0.000 1.407 6 I HN -0.020 nan 8.210 nan 0.000 0.501 7 G N 6.177 114.810 108.800 -0.279 0.000 3.306 7 G HA2 0.410 4.367 3.960 -0.005 0.000 0.202 7 G HA3 0.410 4.367 3.960 -0.005 0.000 0.202 7 G C -0.359 174.325 174.900 -0.360 0.000 1.673 7 G CA -0.372 44.450 45.100 -0.464 0.000 0.776 7 G HN 0.434 nan 8.290 nan 0.000 0.740 8 K N -0.352 119.731 120.400 -0.529 0.000 2.168 8 K HA 0.633 4.950 4.320 -0.005 0.000 0.239 8 K C -0.875 175.612 176.600 -0.188 0.000 0.999 8 K CA -0.368 55.662 56.287 -0.428 0.000 0.900 8 K CB 1.835 33.917 32.500 -0.697 0.000 1.111 8 K HN 0.317 nan 8.250 nan 0.000 0.452 9 S N 1.045 116.778 115.700 0.056 0.000 2.500 9 S HA 0.696 5.163 4.470 -0.005 0.000 0.301 9 S C -1.249 173.526 174.600 0.291 0.000 1.092 9 S CA -0.751 57.572 58.200 0.204 0.000 1.030 9 S CB 0.511 63.769 63.200 0.098 0.000 1.031 9 S HN 0.558 nan 8.310 nan 0.000 0.483 10 I N 3.470 124.192 120.570 0.254 0.000 2.841 10 I HA 0.458 4.626 4.170 -0.005 0.000 0.298 10 I C -1.783 174.371 176.117 0.062 0.000 1.304 10 I CA -1.035 60.336 61.300 0.119 0.000 1.019 10 I CB 1.765 39.762 38.000 -0.005 0.000 1.282 10 I HN 0.660 nan 8.210 nan 0.000 0.432 11 L N 6.886 128.133 121.223 0.040 0.000 2.313 11 L HA 0.728 5.065 4.340 -0.005 0.000 0.282 11 L C -0.433 176.451 176.870 0.024 0.000 1.092 11 L CA 0.361 55.224 54.840 0.040 0.000 0.831 11 L CB 0.798 42.875 42.059 0.031 0.000 1.159 11 L HN 0.607 nan 8.230 nan 0.000 0.442 12 A N 4.845 127.702 122.820 0.062 0.000 2.375 12 A HA 0.708 5.025 4.320 -0.005 0.000 0.295 12 A C 0.538 178.207 177.584 0.142 0.000 1.066 12 A CA -0.187 51.891 52.037 0.068 0.000 0.722 12 A CB 1.110 20.129 19.000 0.032 0.000 1.206 12 A HN 1.966 nan 8.150 nan 0.000 0.435 13 A N 1.504 124.380 122.820 0.094 0.000 2.783 13 A HA 0.239 4.557 4.320 -0.005 0.000 0.292 13 A C 2.048 179.679 177.584 0.079 0.000 1.495 13 A CA 1.918 54.015 52.037 0.101 0.000 0.787 13 A CB -1.707 17.394 19.000 0.170 0.000 1.017 13 A HN 3.132 nan 8.150 nan 0.000 0.516 14 G N -3.884 104.949 108.800 0.055 0.000 2.162 14 G HA2 0.005 3.962 3.960 -0.005 0.000 0.260 14 G HA3 0.005 3.962 3.960 -0.005 0.000 0.260 14 G C 0.287 175.199 174.900 0.020 0.000 0.976 14 G CA 0.650 45.771 45.100 0.035 0.000 0.655 14 G HN 1.895 nan 8.290 nan 0.000 0.533 15 V N 1.025 120.954 119.914 0.026 0.000 2.448 15 V HA 0.620 4.737 4.120 -0.005 0.000 0.295 15 V C 0.454 176.577 176.094 0.048 0.000 1.025 15 V CA -1.040 61.250 62.300 -0.017 0.000 0.859 15 V CB 1.762 33.492 31.823 -0.156 0.000 0.988 15 V HN 0.345 nan 8.190 nan 0.000 0.431 16 L N 5.208 126.455 121.223 0.039 0.000 2.500 16 L HA 0.330 4.667 4.340 -0.005 0.000 0.272 16 L C 0.406 177.351 176.870 0.125 0.000 1.149 16 L CA 1.276 56.162 54.840 0.076 0.000 0.897 16 L CB 0.480 42.576 42.059 0.061 0.000 1.178 16 L HN 0.816 nan 8.230 nan 0.000 0.473 17 T N 4.306 118.967 114.554 0.178 0.000 2.797 17 T HA 0.296 4.643 4.350 -0.005 0.000 0.279 17 T C -0.315 174.567 174.700 0.303 0.000 0.991 17 T CA -0.575 61.680 62.100 0.259 0.000 0.979 17 T CB 1.012 70.057 68.868 0.294 0.000 0.943 17 T HN 0.569 nan 8.240 nan 0.000 0.444 18 N N 2.442 121.329 118.700 0.312 0.000 2.472 18 N HA 0.471 5.208 4.740 -0.005 0.000 0.277 18 N C -1.106 174.609 175.510 0.343 0.000 1.081 18 N CA -0.363 52.857 53.050 0.282 0.000 0.973 18 N CB 0.297 38.964 38.487 0.299 0.000 1.105 18 N HN 0.679 nan 8.380 nan 0.000 0.470 19 Y N -0.243 120.043 120.300 -0.024 0.000 2.638 19 Y HA 0.521 5.068 4.550 -0.005 0.000 0.335 19 Y C -1.622 174.135 175.900 -0.239 0.000 1.155 19 Y CA -1.204 56.887 58.100 -0.015 0.000 1.046 19 Y CB 0.663 39.155 38.460 0.053 0.000 1.303 19 Y HN 0.488 nan 8.280 nan 0.000 0.460 20 H N 0.656 119.773 119.070 0.078 0.000 2.524 20 H HA 0.573 5.126 4.556 -0.005 0.000 0.353 20 H C -1.478 173.889 175.328 0.064 0.000 1.136 20 H CA -0.769 55.266 56.048 -0.022 0.000 1.193 20 H CB 1.831 31.662 29.762 0.116 0.000 1.558 20 H HN 0.636 nan 8.280 nan 0.000 0.515 21 D N 2.638 123.087 120.400 0.082 0.000 2.386 21 D HA 0.313 4.950 4.640 -0.005 0.000 0.247 21 D C -1.427 174.926 176.300 0.089 0.000 1.336 21 D CA -0.358 53.723 54.000 0.134 0.000 0.976 21 D CB 0.948 41.849 40.800 0.169 0.000 1.257 21 D HN 0.263 nan 8.370 nan 0.000 0.570 22 V N 1.924 121.897 119.914 0.098 0.000 2.709 22 V HA 0.973 5.090 4.120 -0.005 0.000 0.308 22 V C 0.724 176.855 176.094 0.062 0.000 1.062 22 V CA -0.025 62.318 62.300 0.072 0.000 0.901 22 V CB 1.293 33.164 31.823 0.081 0.000 1.003 22 V HN 0.842 nan 8.190 nan 0.000 0.425 23 G N 3.912 112.734 108.800 0.037 0.000 2.655 23 G HA2 -0.002 3.956 3.960 -0.005 0.000 0.680 23 G HA3 -0.002 3.956 3.960 -0.005 0.000 0.680 23 G C -1.069 173.845 174.900 0.023 0.000 1.302 23 G CA -0.470 44.645 45.100 0.024 0.000 0.872 23 G HN 0.781 nan 8.290 nan 0.000 0.540 24 E N -0.785 119.420 120.200 0.008 0.000 2.393 24 E HA 0.694 5.041 4.350 -0.005 0.000 0.273 24 E C 0.472 177.069 176.600 -0.006 0.000 0.918 24 E CA -0.224 56.178 56.400 0.003 0.000 0.773 24 E CB 2.102 31.796 29.700 -0.011 0.000 1.275 24 E HN 2.278 nan 8.360 nan 0.000 0.451 25 G N 1.337 110.133 108.800 -0.005 0.000 2.418 25 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.206 25 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.206 25 G C -0.734 174.175 174.900 0.014 0.000 1.202 25 G CA -0.338 44.752 45.100 -0.017 0.000 1.061 25 G HN 0.526 nan 8.290 nan 0.000 0.563 26 Q N 2.763 122.589 119.800 0.043 0.000 2.263 26 Q HA 0.453 4.791 4.340 -0.005 0.000 0.289 26 Q C -1.826 174.234 176.000 0.101 0.000 1.061 26 Q CA -0.587 55.265 55.803 0.082 0.000 0.927 26 Q CB 0.769 29.638 28.738 0.219 0.000 1.154 26 Q HN 0.529 nan 8.270 nan 0.000 0.378 27 P HA 0.106 nan 4.420 nan 0.000 0.279 27 P C -1.136 176.066 177.300 -0.164 0.000 1.239 27 P CA -0.255 62.804 63.100 -0.068 0.000 0.789 27 P CB 1.119 32.765 31.700 -0.091 0.000 0.933 28 V N 4.681 124.522 119.914 -0.121 0.000 2.525 28 V HA 0.287 4.405 4.120 -0.005 0.000 0.299 28 V C 0.126 176.143 176.094 -0.128 0.000 1.034 28 V CA -0.675 61.508 62.300 -0.195 0.000 0.863 28 V CB 1.910 33.604 31.823 -0.215 0.000 0.999 28 V HN 0.382 nan 8.190 nan 0.000 0.423 29 I N 5.766 126.258 120.570 -0.131 0.000 2.321 29 I HA 0.435 4.602 4.170 -0.005 0.000 0.291 29 I C -0.151 175.867 176.117 -0.164 0.000 0.998 29 I CA -0.457 60.776 61.300 -0.113 0.000 1.227 29 I CB 1.383 39.329 38.000 -0.089 0.000 1.368 29 I HN 0.397 nan 8.210 nan 0.000 0.466 30 L N 6.506 127.578 121.223 -0.253 0.000 2.272 30 L HA 0.498 4.835 4.340 -0.005 0.000 0.289 30 L C -0.368 176.397 176.870 -0.174 0.000 1.032 30 L CA -0.545 53.974 54.840 -0.534 0.000 0.810 30 L CB 1.528 42.844 42.059 -1.239 0.000 1.205 30 L HN 0.316 nan 8.230 nan 0.000 0.422 31 I N 3.042 123.635 120.570 0.038 0.000 2.354 31 I HA 0.214 4.381 4.170 -0.005 0.000 0.286 31 I C 0.290 176.641 176.117 0.389 0.000 1.007 31 I CA -0.653 60.731 61.300 0.140 0.000 1.167 31 I CB 0.928 38.919 38.000 -0.015 0.000 1.320 31 I HN 0.637 nan 8.210 nan 0.000 0.458 32 H N 4.064 123.420 119.070 0.477 0.000 2.730 32 H HA 0.552 5.105 4.556 -0.005 0.000 0.376 32 H C 0.669 176.044 175.328 0.079 0.000 1.299 32 H CA -0.359 55.769 56.048 0.132 0.000 1.447 32 H CB 0.282 30.014 29.762 -0.051 0.000 1.493 32 H HN 0.618 nan 8.280 nan 0.000 0.619 33 G N -0.443 108.468 108.800 0.186 0.000 2.525 33 G HA2 0.426 4.383 3.960 -0.005 0.000 0.287 33 G HA3 0.426 4.383 3.960 -0.005 0.000 0.287 33 G C -0.613 174.428 174.900 0.235 0.000 1.350 33 G CA -0.410 44.888 45.100 0.330 0.000 1.039 33 G HN 0.977 nan 8.290 nan 0.000 0.513 34 S N -2.027 113.797 115.700 0.208 0.000 2.578 34 S HA 0.889 5.356 4.470 -0.005 0.000 0.301 34 S C -0.089 174.725 174.600 0.355 0.000 1.091 34 S CA 0.043 58.250 58.200 0.011 0.000 1.032 34 S CB 1.844 65.062 63.200 0.029 0.000 1.064 34 S HN 2.145 nan 8.310 nan 0.000 0.508 35 G N 0.834 109.827 108.800 0.322 0.000 2.347 35 G HA2 0.390 4.347 3.960 -0.005 0.000 0.303 35 G HA3 0.390 4.347 3.960 -0.005 0.000 0.303 35 G C -3.628 170.855 174.900 -0.694 0.000 1.481 35 G CA -0.895 44.191 45.100 -0.022 0.000 0.914 35 G HN 0.619 nan 8.290 nan 0.000 0.638 36 P HA 0.339 nan 4.420 nan 0.000 0.271 36 P C 1.106 178.108 177.300 -0.498 0.000 1.226 36 P CA 1.635 64.115 63.100 -1.033 0.000 0.765 36 P CB 0.992 32.053 31.700 -1.064 0.000 0.835 37 G N 1.943 110.610 108.800 -0.220 0.000 2.184 37 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.264 37 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.264 37 G C 0.154 175.033 174.900 -0.036 0.000 0.975 37 G CA 0.060 45.140 45.100 -0.033 0.000 0.642 37 G HN 0.654 nan 8.290 nan 0.000 0.536 38 V N 1.282 121.146 119.914 -0.083 0.000 2.843 38 V HA 0.631 4.748 4.120 -0.005 0.000 0.305 38 V C 0.699 176.655 176.094 -0.229 0.000 1.065 38 V CA 1.216 63.445 62.300 -0.118 0.000 1.116 38 V CB 1.575 33.324 31.823 -0.123 0.000 0.968 38 V HN 1.718 nan 8.190 nan 0.000 0.487 39 S N 4.009 119.516 115.700 -0.321 0.000 2.643 39 S HA 0.712 5.179 4.470 -0.005 0.000 0.270 39 S C 0.521 174.981 174.600 -0.232 0.000 1.166 39 S CA -0.168 57.850 58.200 -0.303 0.000 0.815 39 S CB 1.262 64.458 63.200 -0.007 0.000 1.139 39 S HN 1.466 nan 8.310 nan 0.000 0.472 40 A N 0.448 123.334 122.820 0.110 0.000 1.902 40 A HA 0.016 4.333 4.320 -0.005 0.000 0.217 40 A C 1.854 179.575 177.584 0.228 0.000 1.181 40 A CA 1.863 54.132 52.037 0.387 0.000 0.623 40 A CB -1.409 17.953 19.000 0.603 0.000 0.818 40 A HN 1.054 nan 8.150 nan 0.000 0.443 41 Y N 0.570 120.886 120.300 0.026 0.000 2.163 41 Y HA -0.044 4.503 4.550 -0.005 0.000 0.288 41 Y C 2.669 178.510 175.900 -0.098 0.000 1.136 41 Y CA 1.102 59.126 58.100 -0.127 0.000 1.147 41 Y CB -0.584 37.808 38.460 -0.113 0.000 0.987 41 Y HN 0.302 nan 8.280 nan 0.000 0.509 42 A N 0.146 122.908 122.820 -0.096 0.000 1.940 42 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 42 A C 2.166 179.506 177.584 -0.406 0.000 1.176 42 A CA 2.040 53.958 52.037 -0.198 0.000 0.631 42 A CB -0.903 18.058 19.000 -0.065 0.000 0.814 42 A HN 0.688 nan 8.150 nan 0.000 0.446 43 N N -2.085 116.265 118.700 -0.583 0.000 2.250 43 N HA -0.096 4.641 4.740 -0.005 0.000 0.181 43 N C 0.865 175.719 175.510 -1.094 0.000 1.017 43 N CA 1.070 53.435 53.050 -1.141 0.000 0.866 43 N CB -0.019 37.595 38.487 -1.456 0.000 0.985 43 N HN 0.750 nan 8.380 nan 0.000 0.429 44 W N 1.282 122.391 121.300 -0.319 0.000 2.991 44 W HA 0.257 4.914 4.660 -0.005 0.000 0.391 44 W C 1.578 177.934 176.519 -0.272 0.000 1.054 44 W CA -0.778 56.421 57.345 -0.243 0.000 1.856 44 W CB 0.259 29.649 29.460 -0.116 0.000 1.132 44 W HN -0.005 nan 8.180 nan 0.000 0.601 45 R N 0.854 121.164 120.500 -0.317 0.000 2.139 45 R HA -0.142 4.195 4.340 -0.005 0.000 0.243 45 R C 1.183 177.390 176.300 -0.155 0.000 1.145 45 R CA 1.359 57.191 56.100 -0.446 0.000 0.976 45 R CB -0.905 28.863 30.300 -0.888 0.000 0.866 45 R HN 0.305 nan 8.270 nan 0.000 0.449 46 L N 0.615 121.780 121.223 -0.097 0.000 2.607 46 L HA 0.156 4.493 4.340 -0.005 0.000 0.228 46 L C 1.143 178.056 176.870 0.072 0.000 1.123 46 L CA 0.303 55.133 54.840 -0.017 0.000 0.890 46 L CB 0.338 42.374 42.059 -0.038 0.000 1.103 46 L HN 0.220 nan 8.230 nan 0.000 0.468 47 T N -0.672 113.965 114.554 0.137 0.000 3.046 47 T HA 0.133 4.480 4.350 -0.005 0.000 0.242 47 T C 1.933 176.729 174.700 0.160 0.000 1.018 47 T CA 0.321 62.559 62.100 0.229 0.000 1.131 47 T CB 0.235 69.360 68.868 0.427 0.000 0.904 47 T HN 0.056 nan 8.240 nan 0.000 0.459 48 I N 1.951 122.601 120.570 0.133 0.000 2.151 48 I HA -0.146 4.021 4.170 -0.005 0.000 0.243 48 I C -0.823 175.347 176.117 0.087 0.000 1.080 48 I CA 1.518 62.877 61.300 0.099 0.000 1.339 48 I CB -1.256 36.804 38.000 0.101 0.000 1.039 48 I HN 0.182 nan 8.210 nan 0.000 0.409 49 P HA -0.209 nan 4.420 nan 0.000 0.215 49 P C 1.488 178.814 177.300 0.043 0.000 1.157 49 P CA 2.056 65.188 63.100 0.052 0.000 0.874 49 P CB -0.027 31.702 31.700 0.049 0.000 0.790 50 A N -1.119 121.747 122.820 0.076 0.000 1.873 50 A HA -0.148 4.169 4.320 -0.005 0.000 0.215 50 A C 2.050 179.720 177.584 0.143 0.000 1.186 50 A CA 1.530 53.626 52.037 0.099 0.000 0.616 50 A CB -1.615 17.463 19.000 0.130 0.000 0.823 50 A HN 0.063 nan 8.150 nan 0.000 0.442 51 L N 0.846 122.173 121.223 0.173 0.000 2.093 51 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 51 L C 2.807 179.825 176.870 0.246 0.000 1.085 51 L CA 2.110 57.112 54.840 0.269 0.000 0.755 51 L CB -0.640 41.545 42.059 0.210 0.000 0.904 51 L HN 0.557 nan 8.230 nan 0.000 0.435 52 S N -1.562 114.207 115.700 0.116 0.000 2.547 52 S HA -0.115 4.353 4.470 -0.005 0.000 0.235 52 S C 1.784 176.348 174.600 -0.061 0.000 0.980 52 S CA 0.488 58.725 58.200 0.061 0.000 0.941 52 S CB -0.337 62.889 63.200 0.043 0.000 0.763 52 S HN 0.288 nan 8.310 nan 0.000 0.532 53 K N 0.328 120.604 120.400 -0.206 0.000 2.366 53 K HA 0.174 4.491 4.320 -0.005 0.000 0.198 53 K C 0.315 176.434 176.600 -0.801 0.000 1.044 53 K CA 0.692 56.638 56.287 -0.568 0.000 0.973 53 K CB -0.268 31.712 32.500 -0.865 0.000 0.767 53 K HN 0.609 nan 8.250 nan 0.000 0.475 54 F N -2.074 117.865 119.950 -0.018 0.000 2.831 54 F HA 0.249 4.773 4.527 -0.005 0.000 0.334 54 F C 0.136 175.595 175.800 -0.568 0.000 1.071 54 F CA -0.665 57.186 58.000 -0.248 0.000 1.172 54 F CB 0.430 39.286 39.000 -0.240 0.000 1.054 54 F HN -0.209 nan 8.300 nan 0.000 0.572 55 Y N -0.608 119.786 120.300 0.157 0.000 2.638 55 Y HA 0.494 5.041 4.550 -0.005 0.000 0.339 55 Y C 0.008 175.933 175.900 0.041 0.000 1.084 55 Y CA -1.938 56.220 58.100 0.096 0.000 1.068 55 Y CB 1.157 39.685 38.460 0.114 0.000 1.294 55 Y HN -0.337 nan 8.280 nan 0.000 0.480 56 R N 1.537 122.149 120.500 0.187 0.000 2.202 56 R HA 0.602 4.939 4.340 -0.005 0.000 0.334 56 R C -1.863 174.498 176.300 0.101 0.000 1.036 56 R CA -0.290 55.872 56.100 0.103 0.000 0.878 56 R CB 0.310 30.646 30.300 0.060 0.000 1.067 56 R HN 0.524 nan 8.270 nan 0.000 0.457 57 V N 7.365 127.336 119.914 0.094 0.000 2.370 57 V HA 0.351 4.468 4.120 -0.005 0.000 0.279 57 V C 0.220 176.360 176.094 0.076 0.000 1.029 57 V CA -0.561 61.777 62.300 0.064 0.000 0.870 57 V CB 1.379 33.240 31.823 0.065 0.000 0.984 57 V HN 0.702 nan 8.190 nan 0.000 0.451 58 I N 4.302 124.903 120.570 0.050 0.000 2.362 58 I HA 0.699 4.866 4.170 -0.005 0.000 0.289 58 I C 0.201 176.373 176.117 0.091 0.000 0.994 58 I CA -0.447 60.921 61.300 0.113 0.000 1.158 58 I CB 1.740 39.784 38.000 0.072 0.000 1.315 58 I HN 0.667 nan 8.210 nan 0.000 0.451 59 A N 9.222 132.170 122.820 0.212 0.000 2.545 59 A HA 0.689 5.007 4.320 -0.005 0.000 0.300 59 A C -2.765 175.065 177.584 0.410 0.000 1.252 59 A CA -1.366 50.814 52.037 0.239 0.000 0.753 59 A CB 0.611 19.756 19.000 0.241 0.000 1.144 59 A HN 0.356 nan 8.150 nan 0.000 0.457 60 P HA 0.395 nan 4.420 nan 0.000 0.287 60 P C -1.212 176.356 177.300 0.447 0.000 1.270 60 P CA -0.326 62.986 63.100 0.354 0.000 0.844 60 P CB 1.546 33.332 31.700 0.142 0.000 1.068 61 D N 2.589 123.273 120.400 0.473 0.000 2.316 61 D HA 0.219 4.856 4.640 -0.005 0.000 0.245 61 D C 0.660 177.333 176.300 0.621 0.000 1.171 61 D CA 0.022 54.355 54.000 0.555 0.000 0.856 61 D CB 0.353 41.389 40.800 0.393 0.000 1.090 61 D HN 0.159 nan 8.370 nan 0.000 0.476 62 M N 1.309 121.365 119.600 0.760 0.000 2.252 62 M HA 0.046 4.523 4.480 -0.005 0.000 0.333 62 M C 0.239 177.002 176.300 0.771 0.000 1.111 62 M CA -0.389 55.351 55.300 0.733 0.000 1.140 62 M CB 0.303 33.201 32.600 0.496 0.000 1.538 62 M HN 0.055 nan 8.290 nan 0.000 0.448 63 V N 2.776 123.063 119.914 0.622 0.000 2.644 63 V HA 0.242 4.360 4.120 -0.005 0.000 0.305 63 V C 1.412 177.793 176.094 0.479 0.000 1.053 63 V CA 1.485 63.929 62.300 0.240 0.000 1.186 63 V CB -0.211 31.453 31.823 -0.265 0.000 0.895 63 V HN 1.166 nan 8.190 nan 0.000 0.490 64 G N 3.848 112.728 108.800 0.133 0.000 2.213 64 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.236 64 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.236 64 G C -0.239 174.275 174.900 -0.643 0.000 0.991 64 G CA -0.049 44.880 45.100 -0.286 0.000 0.629 64 G HN 0.539 nan 8.290 nan 0.000 0.517 65 F N 0.074 119.980 119.950 -0.074 0.000 2.598 65 F HA 0.658 5.183 4.527 -0.003 0.000 0.327 65 F C 1.347 176.961 175.800 -0.311 0.000 1.057 65 F CA 0.294 58.169 58.000 -0.207 0.000 0.957 65 F CB 1.370 40.371 39.000 0.001 0.000 1.278 65 F HN 0.860 nan 8.300 nan 0.000 0.484 66 G N 0.892 109.524 108.800 -0.280 0.000 2.594 66 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.297 66 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.297 66 G C 0.040 174.661 174.900 -0.464 0.000 1.273 66 G CA 0.555 45.456 45.100 -0.331 0.000 0.974 66 G HN 0.535 nan 8.290 nan 0.000 0.552 67 F N 2.185 122.239 119.950 0.173 0.000 2.641 67 F HA 0.361 4.885 4.527 -0.005 0.000 0.302 67 F C 1.859 177.727 175.800 0.112 0.000 1.098 67 F CA 0.478 58.577 58.000 0.165 0.000 1.318 67 F CB 0.179 39.288 39.000 0.181 0.000 1.035 67 F HN 0.300 nan 8.300 nan 0.000 0.551 68 T N 0.275 114.956 114.554 0.213 0.000 2.899 68 T HA 0.067 4.414 4.350 -0.005 0.000 0.295 68 T C -0.059 174.690 174.700 0.081 0.000 1.033 68 T CA -0.379 61.830 62.100 0.182 0.000 1.084 68 T CB 0.475 69.480 68.868 0.228 0.000 0.979 68 T HN -0.093 nan 8.240 nan 0.000 0.532 69 D N 1.574 122.003 120.400 0.049 0.000 2.423 69 D HA 0.109 4.747 4.640 -0.005 0.000 0.238 69 D C 0.349 176.599 176.300 -0.083 0.000 1.142 69 D CA 0.438 54.435 54.000 -0.005 0.000 0.884 69 D CB 0.462 41.253 40.800 -0.015 0.000 1.199 69 D HN 0.262 nan 8.370 nan 0.000 0.438 70 R N 2.674 123.131 120.500 -0.072 0.000 2.423 70 R HA 0.298 4.635 4.340 -0.005 0.000 0.293 70 R C -2.155 174.085 176.300 -0.099 0.000 1.196 70 R CA -1.531 54.514 56.100 -0.091 0.000 1.262 70 R CB 0.791 31.067 30.300 -0.040 0.000 1.116 70 R HN 0.242 nan 8.270 nan 0.000 0.566 71 P HA -0.125 nan 4.420 nan 0.000 0.264 71 P C -0.401 176.871 177.300 -0.046 0.000 1.183 71 P CA 0.001 63.036 63.100 -0.107 0.000 0.763 71 P CB 0.589 32.214 31.700 -0.126 0.000 0.807 72 E N 2.878 123.062 120.200 -0.026 0.000 2.376 72 E HA -0.051 4.296 4.350 -0.005 0.000 0.266 72 E C -0.016 176.564 176.600 -0.034 0.000 1.009 72 E CA -0.018 56.368 56.400 -0.023 0.000 0.902 72 E CB -0.390 29.299 29.700 -0.018 0.000 0.972 72 E HN 0.431 nan 8.360 nan 0.000 0.439 73 N N 1.928 120.597 118.700 -0.052 0.000 2.741 73 N HA -0.309 4.428 4.740 -0.005 0.000 0.250 73 N C -0.969 174.455 175.510 -0.143 0.000 1.115 73 N CA 0.252 53.249 53.050 -0.087 0.000 0.724 73 N CB -1.224 37.219 38.487 -0.074 0.000 1.090 73 N HN 0.490 nan 8.380 nan 0.000 0.558 74 Y N 2.058 122.165 120.300 -0.322 0.000 2.497 74 Y HA 0.160 4.707 4.550 -0.006 0.000 0.334 74 Y C 0.579 176.107 175.900 -0.620 0.000 1.199 74 Y CA -0.132 57.676 58.100 -0.487 0.000 1.425 74 Y CB 0.493 38.559 38.460 -0.657 0.000 1.291 74 Y HN 0.078 nan 8.280 nan 0.000 0.562 75 N N 4.801 122.790 118.700 -1.185 0.000 2.589 75 N HA 0.135 4.872 4.740 -0.005 0.000 0.232 75 N C -1.971 172.917 175.510 -1.037 0.000 1.015 75 N CA -0.347 52.180 53.050 -0.872 0.000 0.931 75 N CB -0.203 37.928 38.487 -0.592 0.000 1.150 75 N HN 0.417 nan 8.380 nan 0.000 0.512 76 Y N 1.970 121.902 120.300 -0.613 0.000 2.537 76 Y HA 0.214 4.762 4.550 -0.003 0.000 0.339 76 Y C 0.883 176.290 175.900 -0.822 0.000 1.066 76 Y CA -0.085 57.523 58.100 -0.820 0.000 1.357 76 Y CB 0.236 38.285 38.460 -0.686 0.000 1.175 76 Y HN 0.509 nan 8.280 nan 0.000 0.525 77 S N 1.618 116.857 115.700 -0.769 0.000 2.588 77 S HA 0.333 4.800 4.470 -0.005 0.000 0.269 77 S C 0.495 175.148 174.600 0.087 0.000 1.157 77 S CA -1.193 56.868 58.200 -0.232 0.000 0.824 77 S CB 1.801 64.922 63.200 -0.132 0.000 1.126 77 S HN 0.625 nan 8.310 nan 0.000 0.464 78 K N 0.554 121.192 120.400 0.396 0.000 2.020 78 K HA -0.192 4.125 4.320 -0.005 0.000 0.212 78 K C 1.003 177.809 176.600 0.342 0.000 1.050 78 K CA 2.325 58.908 56.287 0.493 0.000 0.929 78 K CB -0.504 32.214 32.500 0.362 0.000 0.714 78 K HN 0.674 nan 8.250 nan 0.000 0.443 79 D N -0.006 120.517 120.400 0.204 0.000 2.144 79 D HA -0.095 4.542 4.640 -0.005 0.000 0.199 79 D C 1.994 178.382 176.300 0.146 0.000 0.984 79 D CA 1.095 55.191 54.000 0.161 0.000 0.834 79 D CB -0.043 40.816 40.800 0.099 0.000 0.955 79 D HN 0.198 nan 8.370 nan 0.000 0.465 80 S N -0.022 115.708 115.700 0.050 0.000 2.383 80 S HA -0.107 4.360 4.470 -0.005 0.000 0.227 80 S C 1.711 176.430 174.600 0.198 0.000 1.026 80 S CA 0.379 58.586 58.200 0.010 0.000 0.981 80 S CB -0.038 63.003 63.200 -0.264 0.000 0.818 80 S HN 0.389 nan 8.310 nan 0.000 0.472 81 W N 1.404 122.872 121.300 0.281 0.000 2.388 81 W HA 0.035 4.694 4.660 -0.002 0.000 0.294 81 W C 2.182 178.839 176.519 0.230 0.000 1.212 81 W CA 0.142 57.680 57.345 0.322 0.000 1.271 81 W CB -1.116 28.543 29.460 0.332 0.000 1.126 81 W HN 0.110 nan 8.180 nan 0.000 0.535 82 V N 0.658 120.809 119.914 0.395 0.000 2.407 82 V HA -0.275 3.842 4.120 -0.005 0.000 0.248 82 V C 1.949 178.164 176.094 0.202 0.000 1.055 82 V CA 2.119 64.576 62.300 0.262 0.000 1.049 82 V CB -0.794 31.187 31.823 0.264 0.000 0.662 82 V HN -0.041 nan 8.190 nan 0.000 0.455 83 D N -1.203 119.331 120.400 0.224 0.000 2.144 83 D HA -0.188 4.449 4.640 -0.005 0.000 0.199 83 D C 2.012 178.420 176.300 0.180 0.000 0.984 83 D CA 1.495 55.592 54.000 0.163 0.000 0.834 83 D CB -0.326 40.569 40.800 0.158 0.000 0.955 83 D HN 0.619 nan 8.370 nan 0.000 0.465 84 H N 0.235 119.396 119.070 0.151 0.000 2.326 84 H HA -0.028 4.526 4.556 -0.004 0.000 0.301 84 H C 2.348 177.725 175.328 0.081 0.000 1.081 84 H CA 0.702 56.836 56.048 0.145 0.000 1.334 84 H CB 0.072 29.992 29.762 0.263 0.000 1.385 84 H HN 0.063 nan 8.280 nan 0.000 0.504 85 I N 0.862 121.464 120.570 0.054 0.000 2.163 85 I HA -0.295 3.872 4.170 -0.005 0.000 0.243 85 I C 2.307 178.344 176.117 -0.133 0.000 1.085 85 I CA 0.767 62.017 61.300 -0.083 0.000 1.347 85 I CB -0.155 37.834 38.000 -0.019 0.000 1.044 85 I HN 0.343 nan 8.210 nan 0.000 0.408 86 I N 0.930 121.407 120.570 -0.156 0.000 2.286 86 I HA -0.178 3.989 4.170 -0.005 0.000 0.248 86 I C 2.677 178.687 176.117 -0.179 0.000 1.115 86 I CA 1.682 62.817 61.300 -0.276 0.000 1.392 86 I CB -1.902 35.754 38.000 -0.573 0.000 1.065 86 I HN 0.247 nan 8.210 nan 0.000 0.418 87 G N 0.959 109.702 108.800 -0.095 0.000 2.422 87 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.218 87 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.218 87 G C 1.819 176.664 174.900 -0.091 0.000 1.146 87 G CA 0.400 45.471 45.100 -0.048 0.000 0.769 87 G HN 0.344 nan 8.290 nan 0.000 0.547 88 I N 0.284 120.761 120.570 -0.154 0.000 2.252 88 I HA -0.156 4.011 4.170 -0.005 0.000 0.245 88 I C 2.928 178.932 176.117 -0.189 0.000 1.102 88 I CA 1.008 62.177 61.300 -0.218 0.000 1.385 88 I CB -0.184 37.639 38.000 -0.296 0.000 1.064 88 I HN 0.160 nan 8.210 nan 0.000 0.414 89 M N 0.138 119.641 119.600 -0.161 0.000 2.117 89 M HA -0.219 4.258 4.480 -0.005 0.000 0.262 89 M C 1.815 178.047 176.300 -0.114 0.000 1.065 89 M CA 1.680 56.899 55.300 -0.136 0.000 1.114 89 M CB -0.524 31.995 32.600 -0.136 0.000 1.361 89 M HN 0.169 nan 8.290 nan 0.000 0.408 90 D N 0.689 121.024 120.400 -0.109 0.000 2.097 90 D HA -0.107 4.530 4.640 -0.005 0.000 0.195 90 D C 2.017 178.275 176.300 -0.070 0.000 0.989 90 D CA 1.730 55.682 54.000 -0.079 0.000 0.827 90 D CB -0.309 40.450 40.800 -0.068 0.000 0.966 90 D HN 0.340 nan 8.370 nan 0.000 0.456 91 A N 0.301 123.071 122.820 -0.084 0.000 1.978 91 A HA -0.103 4.214 4.320 -0.005 0.000 0.220 91 A C 2.113 179.647 177.584 -0.082 0.000 1.170 91 A CA 0.945 52.934 52.037 -0.080 0.000 0.636 91 A CB -0.531 18.407 19.000 -0.103 0.000 0.810 91 A HN 0.261 nan 8.150 nan 0.000 0.448 92 L N -1.254 119.908 121.223 -0.102 0.000 2.628 92 L HA 0.139 4.476 4.340 -0.005 0.000 0.229 92 L C 0.661 177.501 176.870 -0.051 0.000 1.137 92 L CA -0.001 54.793 54.840 -0.077 0.000 0.909 92 L CB 0.113 42.111 42.059 -0.101 0.000 1.137 92 L HN 0.336 nan 8.230 nan 0.000 0.470 93 E N 1.434 121.603 120.200 -0.051 0.000 2.586 93 E HA -0.230 4.117 4.350 -0.005 0.000 0.259 93 E C -0.258 176.314 176.600 -0.047 0.000 1.107 93 E CA 0.387 56.762 56.400 -0.041 0.000 0.754 93 E CB -0.684 29.000 29.700 -0.027 0.000 1.335 93 E HN 0.219 nan 8.360 nan 0.000 0.411 94 I N 1.621 122.154 120.570 -0.062 0.000 2.281 94 I HA 0.067 4.234 4.170 -0.005 0.000 0.293 94 I C 1.706 177.780 176.117 -0.072 0.000 1.085 94 I CA 0.181 61.439 61.300 -0.070 0.000 1.257 94 I CB 0.616 38.566 38.000 -0.083 0.000 1.430 94 I HN 0.097 nan 8.210 nan 0.000 0.489 95 E N 4.324 124.487 120.200 -0.062 0.000 2.152 95 E HA -0.045 4.302 4.350 -0.005 0.000 0.192 95 E C 0.631 177.195 176.600 -0.059 0.000 0.983 95 E CA 0.870 57.239 56.400 -0.052 0.000 0.818 95 E CB 0.523 30.199 29.700 -0.039 0.000 0.758 95 E HN 0.421 nan 8.360 nan 0.000 0.467 96 K N -0.463 119.887 120.400 -0.084 0.000 2.542 96 K HA 0.602 4.919 4.320 -0.005 0.000 0.259 96 K C -1.990 174.509 176.600 -0.167 0.000 0.932 96 K CA -0.476 55.749 56.287 -0.103 0.000 0.820 96 K CB 2.115 34.558 32.500 -0.095 0.000 1.345 96 K HN 0.025 nan 8.250 nan 0.000 0.432 97 A N 2.238 124.941 122.820 -0.194 0.000 2.609 97 A HA 0.535 4.852 4.320 -0.005 0.000 0.291 97 A C -1.671 175.729 177.584 -0.306 0.000 1.096 97 A CA -0.809 51.053 52.037 -0.291 0.000 0.684 97 A CB 0.879 19.761 19.000 -0.196 0.000 1.282 97 A HN 0.733 nan 8.150 nan 0.000 0.412 98 H N -0.071 118.806 119.070 -0.322 0.000 2.547 98 H HA 0.631 5.184 4.556 -0.005 0.000 0.362 98 H C -0.586 174.588 175.328 -0.256 0.000 1.181 98 H CA 0.007 55.808 56.048 -0.411 0.000 1.376 98 H CB 0.966 30.056 29.762 -1.120 0.000 1.488 98 H HN 0.487 nan 8.280 nan 0.000 0.583 99 I N 1.600 122.200 120.570 0.050 0.000 2.533 99 I HA 0.164 4.331 4.170 -0.005 0.000 0.290 99 I C -0.623 175.572 176.117 0.130 0.000 1.056 99 I CA -0.863 60.462 61.300 0.043 0.000 1.057 99 I CB 2.431 40.451 38.000 0.033 0.000 1.240 99 I HN 0.086 nan 8.210 nan 0.000 0.423 100 V N 4.360 124.310 119.914 0.059 0.000 2.378 100 V HA 0.636 4.753 4.120 -0.005 0.000 0.288 100 V C 0.348 176.485 176.094 0.073 0.000 1.016 100 V CA -0.420 61.926 62.300 0.077 0.000 0.840 100 V CB 1.539 33.333 31.823 -0.047 0.000 0.994 100 V HN 0.907 nan 8.190 nan 0.000 0.431 101 G N 2.715 111.604 108.800 0.149 0.000 2.487 101 G HA2 0.451 4.408 3.960 -0.005 0.000 0.314 101 G HA3 0.451 4.408 3.960 -0.005 0.000 0.314 101 G C -0.758 174.270 174.900 0.212 0.000 1.267 101 G CA -0.580 44.618 45.100 0.163 0.000 0.937 101 G HN 0.574 nan 8.290 nan 0.000 0.481 102 N N 1.802 120.659 118.700 0.262 0.000 2.426 102 N HA 0.514 5.252 4.740 -0.005 0.000 0.257 102 N C 0.996 176.567 175.510 0.101 0.000 1.002 102 N CA 0.835 53.950 53.050 0.107 0.000 0.942 102 N CB 1.190 39.595 38.487 -0.136 0.000 1.112 102 N HN 1.033 nan 8.380 nan 0.000 0.499 103 A N 3.918 126.790 122.820 0.087 0.000 5.123 103 A HA -0.384 3.934 4.320 -0.005 0.000 0.337 103 A C 1.554 179.286 177.584 0.248 0.000 1.775 103 A CA 1.855 54.006 52.037 0.191 0.000 0.704 103 A CB -2.030 17.147 19.000 0.296 0.000 1.426 103 A HN 0.858 nan 8.150 nan 0.000 0.391 104 F N 1.779 121.827 119.950 0.163 0.000 2.087 104 F HA -0.028 4.496 4.527 -0.005 0.000 0.299 104 F C 2.293 178.127 175.800 0.056 0.000 1.100 104 F CA 3.056 61.139 58.000 0.138 0.000 1.226 104 F CB -0.940 38.130 39.000 0.117 0.000 0.983 104 F HN 0.672 nan 8.300 nan 0.000 0.479 105 G N -0.636 108.136 108.800 -0.047 0.000 2.448 105 G HA2 -0.127 3.831 3.960 -0.005 0.000 0.219 105 G HA3 -0.127 3.831 3.960 -0.005 0.000 0.219 105 G C 1.854 176.703 174.900 -0.084 0.000 1.127 105 G CA 0.581 45.568 45.100 -0.187 0.000 0.766 105 G HN 0.678 nan 8.290 nan 0.000 0.552 106 G N 0.714 109.526 108.800 0.019 0.000 2.403 106 G HA2 0.108 4.065 3.960 -0.005 0.000 0.216 106 G HA3 0.108 4.065 3.960 -0.005 0.000 0.216 106 G C 1.715 176.639 174.900 0.040 0.000 1.154 106 G CA 1.205 46.338 45.100 0.056 0.000 0.784 106 G HN 0.505 nan 8.290 nan 0.000 0.538 107 G N 0.953 109.768 108.800 0.024 0.000 2.402 107 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.216 107 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.216 107 G C 1.770 176.670 174.900 0.000 0.000 1.162 107 G CA 0.618 45.748 45.100 0.049 0.000 0.777 107 G HN 0.412 nan 8.290 nan 0.000 0.539 108 L N 0.560 121.704 121.223 -0.131 0.000 2.093 108 L HA -0.014 4.323 4.340 -0.005 0.000 0.208 108 L C 3.396 180.265 176.870 -0.002 0.000 1.085 108 L CA 0.874 55.657 54.840 -0.094 0.000 0.755 108 L CB -0.446 41.456 42.059 -0.261 0.000 0.904 108 L HN 0.308 nan 8.230 nan 0.000 0.435 109 A N 0.615 123.433 122.820 -0.004 0.000 1.877 109 A HA -0.189 4.129 4.320 -0.005 0.000 0.216 109 A C 2.215 179.840 177.584 0.067 0.000 1.186 109 A CA 1.528 53.588 52.037 0.038 0.000 0.620 109 A CB -0.632 18.398 19.000 0.050 0.000 0.822 109 A HN 0.324 nan 8.150 nan 0.000 0.443 110 I N -0.252 120.360 120.570 0.071 0.000 2.179 110 I HA -0.301 3.866 4.170 -0.005 0.000 0.242 110 I C 2.979 179.150 176.117 0.091 0.000 1.088 110 I CA 1.153 62.503 61.300 0.083 0.000 1.357 110 I CB -0.354 37.697 38.000 0.086 0.000 1.051 110 I HN 0.366 nan 8.210 nan 0.000 0.409 111 A N 0.172 123.050 122.820 0.098 0.000 1.933 111 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 111 A C 2.364 180.033 177.584 0.141 0.000 1.175 111 A CA 2.393 54.501 52.037 0.117 0.000 0.628 111 A CB -1.013 18.068 19.000 0.136 0.000 0.814 111 A HN 0.402 nan 8.150 nan 0.000 0.444 112 T N 0.176 114.817 114.554 0.145 0.000 2.777 112 T HA 0.040 4.387 4.350 -0.005 0.000 0.266 112 T C 2.204 177.020 174.700 0.192 0.000 1.040 112 T CA 1.387 63.605 62.100 0.196 0.000 1.141 112 T CB -0.394 68.548 68.868 0.124 0.000 0.868 112 T HN 0.580 nan 8.240 nan 0.000 0.444 113 A N 0.893 123.790 122.820 0.128 0.000 2.019 113 A HA 0.079 4.396 4.320 -0.005 0.000 0.219 113 A C 2.226 179.864 177.584 0.090 0.000 1.164 113 A CA 1.023 53.125 52.037 0.108 0.000 0.644 113 A CB -0.684 18.370 19.000 0.090 0.000 0.805 113 A HN 0.472 nan 8.150 nan 0.000 0.449 114 L N -1.744 119.528 121.223 0.082 0.000 2.162 114 L HA -0.026 4.311 4.340 -0.005 0.000 0.205 114 L C 2.773 179.645 176.870 0.003 0.000 1.086 114 L CA 0.928 55.797 54.840 0.047 0.000 0.778 114 L CB -0.276 41.813 42.059 0.051 0.000 0.928 114 L HN 0.295 nan 8.230 nan 0.000 0.446 115 R N -1.269 119.230 120.500 -0.003 0.000 2.173 115 R HA 0.002 4.339 4.340 -0.005 0.000 0.208 115 R C 0.032 176.056 176.300 -0.460 0.000 1.035 115 R CA 0.687 56.662 56.100 -0.208 0.000 1.004 115 R CB 0.305 30.493 30.300 -0.186 0.000 0.917 115 R HN 0.222 nan 8.270 nan 0.000 0.462 116 Y N -0.638 119.680 120.300 0.031 0.000 2.473 116 Y HA 0.195 4.742 4.550 -0.005 0.000 0.345 116 Y C 1.135 177.045 175.900 0.017 0.000 0.932 116 Y CA -0.463 57.650 58.100 0.022 0.000 1.124 116 Y CB 1.032 39.504 38.460 0.020 0.000 1.162 116 Y HN -0.106 nan 8.280 nan 0.000 0.629 117 S N 0.429 116.184 115.700 0.091 0.000 2.392 117 S HA -0.211 4.256 4.470 -0.005 0.000 0.232 117 S C 1.886 176.526 174.600 0.067 0.000 1.041 117 S CA 2.031 60.273 58.200 0.070 0.000 1.026 117 S CB 0.124 63.346 63.200 0.038 0.000 0.845 117 S HN 0.533 nan 8.310 nan 0.000 0.465 118 E N 0.540 120.781 120.200 0.068 0.000 2.418 118 E HA 0.034 4.381 4.350 -0.005 0.000 0.197 118 E C 1.899 178.526 176.600 0.044 0.000 1.026 118 E CA 0.369 56.798 56.400 0.049 0.000 0.862 118 E CB -0.127 29.599 29.700 0.044 0.000 0.799 118 E HN 0.447 nan 8.360 nan 0.000 0.518 119 R N 0.181 120.724 120.500 0.071 0.000 2.280 119 R HA 0.149 4.487 4.340 -0.005 0.000 0.195 119 R C 0.382 176.682 176.300 0.000 0.000 0.935 119 R CA 0.070 56.188 56.100 0.030 0.000 1.033 119 R CB 0.364 30.686 30.300 0.037 0.000 0.964 119 R HN -0.064 nan 8.270 nan 0.000 0.489 120 V N 1.497 121.427 119.914 0.026 0.000 2.459 120 V HA 0.153 4.270 4.120 -0.005 0.000 0.295 120 V C 0.487 176.593 176.094 0.019 0.000 1.029 120 V CA -0.669 61.642 62.300 0.018 0.000 0.874 120 V CB 2.461 34.317 31.823 0.056 0.000 0.985 120 V HN -0.027 nan 8.190 nan 0.000 0.438 121 D N 3.231 123.633 120.400 0.004 0.000 2.556 121 D HA 0.229 4.867 4.640 -0.005 0.000 0.260 121 D C 0.643 177.035 176.300 0.152 0.000 1.329 121 D CA 0.107 54.136 54.000 0.048 0.000 1.088 121 D CB 0.719 41.487 40.800 -0.053 0.000 0.925 121 D HN 0.430 nan 8.370 nan 0.000 0.247 122 R N -0.077 120.615 120.500 0.319 0.000 2.500 122 R HA 0.542 4.879 4.340 -0.005 0.000 0.277 122 R C -0.184 176.303 176.300 0.312 0.000 1.026 122 R CA -0.297 55.932 56.100 0.215 0.000 1.058 122 R CB 1.750 31.979 30.300 -0.119 0.000 1.078 122 R HN 0.332 nan 8.270 nan 0.000 0.509 123 M N 1.512 121.339 119.600 0.379 0.000 2.464 123 M HA 0.387 4.864 4.480 -0.005 0.000 0.308 123 M C -1.142 175.343 176.300 0.308 0.000 1.127 123 M CA -1.021 54.467 55.300 0.314 0.000 0.913 123 M CB 2.680 35.393 32.600 0.188 0.000 1.689 123 M HN 0.215 nan 8.290 nan 0.000 0.445 124 V N 4.510 124.556 119.914 0.220 0.000 2.444 124 V HA 0.509 4.626 4.120 -0.005 0.000 0.294 124 V C -0.705 175.446 176.094 0.095 0.000 1.022 124 V CA -0.579 61.757 62.300 0.060 0.000 0.850 124 V CB 1.821 33.648 31.823 0.006 0.000 0.992 124 V HN 0.690 nan 8.190 nan 0.000 0.426 125 L N 6.207 127.467 121.223 0.061 0.000 2.319 125 L HA 0.637 4.974 4.340 -0.005 0.000 0.281 125 L C -0.464 176.462 176.870 0.094 0.000 1.005 125 L CA -0.350 54.543 54.840 0.088 0.000 0.828 125 L CB 1.554 43.658 42.059 0.074 0.000 1.227 125 L HN 0.541 nan 8.230 nan 0.000 0.415 126 M N 2.320 121.984 119.600 0.108 0.000 2.167 126 M HA 0.398 4.875 4.480 -0.005 0.000 0.333 126 M C 1.030 177.299 176.300 -0.052 0.000 1.030 126 M CA -0.463 54.871 55.300 0.057 0.000 0.963 126 M CB 1.716 34.360 32.600 0.073 0.000 1.589 126 M HN 0.753 nan 8.290 nan 0.000 0.431 127 G N 2.395 111.088 108.800 -0.179 0.000 2.449 127 G HA2 -0.181 3.777 3.960 -0.005 0.000 0.304 127 G HA3 -0.181 3.777 3.960 -0.005 0.000 0.304 127 G C 0.279 175.173 174.900 -0.011 0.000 0.962 127 G CA 0.435 45.321 45.100 -0.358 0.000 0.943 127 G HN 1.059 nan 8.290 nan 0.000 0.514 128 A N -0.514 122.347 122.820 0.069 0.000 2.462 128 A HA 0.752 5.069 4.320 -0.005 0.000 0.243 128 A C 1.059 178.744 177.584 0.167 0.000 1.076 128 A CA 0.818 52.927 52.037 0.120 0.000 0.773 128 A CB 0.489 19.556 19.000 0.112 0.000 1.010 128 A HN 2.048 nan 8.150 nan 0.000 0.493 129 A N 0.791 123.744 122.820 0.220 0.000 2.259 129 A HA 0.699 5.016 4.320 -0.005 0.000 0.278 129 A C 1.293 179.022 177.584 0.242 0.000 1.107 129 A CA 0.356 52.590 52.037 0.328 0.000 0.828 129 A CB 0.296 19.506 19.000 0.350 0.000 1.111 129 A HN 2.526 nan 8.150 nan 0.000 0.498 130 G N -1.845 107.107 108.800 0.253 0.000 2.813 130 G HA2 0.099 4.056 3.960 -0.005 0.000 0.194 130 G HA3 0.099 4.056 3.960 -0.005 0.000 0.194 130 G C 0.344 175.348 174.900 0.175 0.000 1.010 130 G CA 0.827 46.036 45.100 0.182 0.000 0.771 130 G HN 1.929 nan 8.290 nan 0.000 0.485 131 T N -1.261 113.429 114.554 0.226 0.000 2.924 131 T HA 0.722 5.069 4.350 -0.005 0.000 0.291 131 T C -0.312 174.516 174.700 0.213 0.000 1.045 131 T CA -0.745 61.472 62.100 0.195 0.000 1.015 131 T CB 2.128 71.106 68.868 0.183 0.000 1.103 131 T HN 0.274 nan 8.240 nan 0.000 0.496 132 R N 1.691 122.264 120.500 0.122 0.000 2.248 132 R HA 0.431 4.768 4.340 -0.005 0.000 0.337 132 R C -0.700 175.643 176.300 0.072 0.000 1.106 132 R CA -0.426 55.689 56.100 0.025 0.000 0.959 132 R CB -0.209 30.096 30.300 0.008 0.000 1.075 132 R HN 0.668 nan 8.270 nan 0.000 0.480 133 F N -0.942 119.025 119.950 0.029 0.000 2.538 133 F HA 0.434 4.958 4.527 -0.004 0.000 0.325 133 F C -0.108 175.692 175.800 0.000 0.000 1.066 133 F CA -1.699 56.305 58.000 0.008 0.000 0.946 133 F CB 0.801 39.801 39.000 -0.001 0.000 1.199 133 F HN 0.133 nan 8.300 nan 0.000 0.473 134 D N 2.007 122.494 120.400 0.144 0.000 2.455 134 D HA 0.052 4.689 4.640 -0.005 0.000 0.241 134 D C 0.001 176.352 176.300 0.085 0.000 1.138 134 D CA 0.096 54.125 54.000 0.048 0.000 0.877 134 D CB 1.930 42.767 40.800 0.061 0.000 1.187 134 D HN 0.594 nan 8.370 nan 0.000 0.451 135 V N 3.250 123.147 119.914 -0.029 0.000 2.720 135 V HA 0.030 4.147 4.120 -0.005 0.000 0.307 135 V C 0.440 176.567 176.094 0.054 0.000 1.071 135 V CA 0.481 62.777 62.300 -0.007 0.000 1.199 135 V CB 0.459 32.270 31.823 -0.020 0.000 0.900 135 V HN 0.747 nan 8.190 nan 0.000 0.494 136 T N 2.526 117.119 114.554 0.064 0.000 2.943 136 T HA 0.417 4.764 4.350 -0.005 0.000 0.284 136 T C 0.760 175.457 174.700 -0.005 0.000 1.015 136 T CA 0.021 62.137 62.100 0.026 0.000 1.042 136 T CB 1.587 70.453 68.868 -0.004 0.000 1.055 136 T HN 0.727 nan 8.240 nan 0.000 0.500 137 E N 1.541 121.739 120.200 -0.004 0.000 2.153 137 E HA 0.013 4.360 4.350 -0.005 0.000 0.194 137 E C 2.158 178.753 176.600 -0.008 0.000 0.988 137 E CA 1.978 58.381 56.400 0.005 0.000 0.811 137 E CB -1.091 28.615 29.700 0.009 0.000 0.746 137 E HN 0.877 nan 8.360 nan 0.000 0.466 138 G N 1.115 109.889 108.800 -0.043 0.000 2.421 138 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.216 138 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.216 138 G C 1.663 176.504 174.900 -0.099 0.000 1.171 138 G CA 0.902 45.961 45.100 -0.069 0.000 0.775 138 G HN 0.387 nan 8.290 nan 0.000 0.543 139 L N 0.268 121.392 121.223 -0.165 0.000 2.056 139 L HA 0.012 4.349 4.340 -0.005 0.000 0.207 139 L C 2.497 179.256 176.870 -0.185 0.000 1.078 139 L CA 1.752 56.412 54.840 -0.300 0.000 0.749 139 L CB -0.292 41.547 42.059 -0.366 0.000 0.901 139 L HN 0.231 nan 8.230 nan 0.000 0.433 140 N N -0.110 118.568 118.700 -0.037 0.000 2.244 140 N HA -0.132 4.605 4.740 -0.005 0.000 0.183 140 N C 1.709 177.313 175.510 0.156 0.000 1.016 140 N CA 1.306 54.414 53.050 0.097 0.000 0.866 140 N CB -0.058 38.485 38.487 0.094 0.000 0.980 140 N HN 0.490 nan 8.380 nan 0.000 0.430 141 A N -0.408 122.480 122.820 0.114 0.000 1.929 141 A HA -0.022 4.295 4.320 -0.005 0.000 0.216 141 A C 2.317 180.050 177.584 0.248 0.000 1.176 141 A CA 1.225 53.357 52.037 0.159 0.000 0.628 141 A CB -0.661 18.404 19.000 0.109 0.000 0.816 141 A HN 0.141 nan 8.150 nan 0.000 0.444 142 V N -1.918 118.125 119.914 0.214 0.000 2.270 142 V HA -0.225 3.892 4.120 -0.005 0.000 0.245 142 V C 2.326 178.799 176.094 0.632 0.000 1.043 142 V CA 1.621 64.110 62.300 0.316 0.000 1.014 142 V CB -0.953 31.005 31.823 0.225 0.000 0.645 142 V HN 0.778 nan 8.190 nan 0.000 0.447 143 W N 0.756 122.254 121.300 0.331 0.000 2.465 143 W HA 0.102 4.760 4.660 -0.003 0.000 0.268 143 W C 2.231 178.879 176.519 0.215 0.000 1.242 143 W CA 1.019 58.528 57.345 0.274 0.000 1.248 143 W CB -1.088 28.459 29.460 0.146 0.000 1.118 143 W HN 0.348 nan 8.180 nan 0.000 0.587 144 G N -1.743 107.334 108.800 0.462 0.000 3.284 144 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.236 144 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.236 144 G C -0.205 174.898 174.900 0.339 0.000 1.158 144 G CA -0.475 44.820 45.100 0.324 0.000 0.774 144 G HN 0.102 nan 8.290 nan 0.000 0.545 145 Y N 2.968 123.468 120.300 0.333 0.000 2.702 145 Y HA 0.332 4.878 4.550 -0.005 0.000 0.336 145 Y C 0.561 176.607 175.900 0.243 0.000 1.235 145 Y CA 0.242 58.508 58.100 0.277 0.000 1.492 145 Y CB 0.746 39.392 38.460 0.311 0.000 1.308 145 Y HN 0.069 nan 8.280 nan 0.000 0.589 146 T N 4.960 119.214 114.554 -0.500 0.000 2.876 146 T HA 0.505 4.852 4.350 -0.005 0.000 0.289 146 T C -3.007 171.124 174.700 -0.947 0.000 1.014 146 T CA -2.559 59.281 62.100 -0.434 0.000 0.986 146 T CB 1.795 70.565 68.868 -0.163 0.000 1.021 146 T HN 0.390 nan 8.240 nan 0.000 0.458 147 P HA 0.348 nan 4.420 nan 0.000 0.264 147 P C -0.494 176.833 177.300 0.045 0.000 1.193 147 P CA 0.373 63.376 63.100 -0.162 0.000 0.763 147 P CB 0.417 32.195 31.700 0.131 0.000 0.810 148 S N 1.876 117.680 115.700 0.174 0.000 2.715 148 S HA 0.131 4.598 4.470 -0.005 0.000 0.290 148 S C 0.711 175.216 174.600 -0.158 0.000 1.008 148 S CA -0.772 57.356 58.200 -0.119 0.000 0.850 148 S CB -0.274 62.858 63.200 -0.112 0.000 1.059 148 S HN 0.344 nan 8.310 nan 0.000 0.455 149 I N -0.734 119.560 120.570 -0.461 0.000 2.286 149 I HA 0.015 4.182 4.170 -0.005 0.000 0.248 149 I C 2.141 178.211 176.117 -0.078 0.000 1.115 149 I CA 1.979 63.129 61.300 -0.250 0.000 1.392 149 I CB -0.498 37.329 38.000 -0.288 0.000 1.065 149 I HN 0.815 nan 8.210 nan 0.000 0.418 150 E N 2.156 122.306 120.200 -0.083 0.000 2.106 150 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 150 E C 1.943 178.552 176.600 0.015 0.000 0.984 150 E CA 1.481 57.859 56.400 -0.035 0.000 0.806 150 E CB -0.131 29.543 29.700 -0.044 0.000 0.750 150 E HN 0.468 nan 8.360 nan 0.000 0.458 151 N N -0.195 118.531 118.700 0.043 0.000 2.188 151 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 151 N C 1.548 177.208 175.510 0.250 0.000 1.018 151 N CA 1.291 54.414 53.050 0.122 0.000 0.858 151 N CB -0.290 38.219 38.487 0.036 0.000 0.989 151 N HN 0.254 nan 8.380 nan 0.000 0.426 152 M N 1.094 120.865 119.600 0.285 0.000 2.200 152 M HA 0.006 4.483 4.480 -0.005 0.000 0.265 152 M C 1.958 178.264 176.300 0.009 0.000 1.066 152 M CA 1.260 56.658 55.300 0.163 0.000 1.127 152 M CB -0.219 32.483 32.600 0.170 0.000 1.379 152 M HN -0.001 nan 8.290 nan 0.000 0.420 153 R N -0.368 120.140 120.500 0.013 0.000 2.096 153 R HA -0.206 4.131 4.340 -0.005 0.000 0.235 153 R C 2.045 178.329 176.300 -0.026 0.000 1.127 153 R CA 2.023 58.109 56.100 -0.023 0.000 0.968 153 R CB -0.547 29.741 30.300 -0.021 0.000 0.861 153 R HN 0.542 nan 8.270 nan 0.000 0.440 154 N N 0.346 119.048 118.700 0.004 0.000 2.120 154 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 154 N C 1.764 177.272 175.510 -0.002 0.000 1.024 154 N CA 1.424 54.479 53.050 0.009 0.000 0.852 154 N CB -0.129 38.379 38.487 0.036 0.000 1.003 154 N HN 0.249 nan 8.380 nan 0.000 0.424 155 L N -0.004 121.206 121.223 -0.021 0.000 2.046 155 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 155 L C 2.194 178.943 176.870 -0.202 0.000 1.077 155 L CA 0.845 55.626 54.840 -0.098 0.000 0.747 155 L CB -0.526 41.400 42.059 -0.222 0.000 0.896 155 L HN 0.267 nan 8.230 nan 0.000 0.432 156 L N -0.539 120.546 121.223 -0.230 0.000 2.083 156 L HA -0.221 4.116 4.340 -0.005 0.000 0.209 156 L C 2.261 179.082 176.870 -0.081 0.000 1.083 156 L CA 1.025 55.724 54.840 -0.235 0.000 0.752 156 L CB -0.619 41.330 42.059 -0.183 0.000 0.899 156 L HN 0.273 nan 8.230 nan 0.000 0.433 157 D N 0.350 120.722 120.400 -0.047 0.000 2.117 157 D HA -0.158 4.480 4.640 -0.005 0.000 0.197 157 D C 2.283 178.592 176.300 0.014 0.000 0.987 157 D CA 1.283 55.271 54.000 -0.020 0.000 0.829 157 D CB -0.066 40.720 40.800 -0.022 0.000 0.961 157 D HN 0.321 nan 8.370 nan 0.000 0.460 158 I N 0.025 120.622 120.570 0.045 0.000 2.286 158 I HA -0.261 3.906 4.170 -0.005 0.000 0.248 158 I C 1.982 178.164 176.117 0.109 0.000 1.115 158 I CA 0.743 62.086 61.300 0.071 0.000 1.392 158 I CB -0.099 37.958 38.000 0.095 0.000 1.065 158 I HN -0.104 nan 8.210 nan 0.000 0.418 159 F N 1.005 120.851 119.950 -0.174 0.000 2.234 159 F HA 0.144 4.668 4.527 -0.005 0.000 0.296 159 F C 1.650 177.393 175.800 -0.095 0.000 1.089 159 F CA 0.065 57.947 58.000 -0.198 0.000 1.343 159 F CB -0.611 38.138 39.000 -0.419 0.000 1.040 159 F HN -0.122 nan 8.300 nan 0.000 0.498 160 A N -1.192 121.696 122.820 0.114 0.000 2.316 160 A HA 0.262 4.579 4.320 -0.005 0.000 0.284 160 A C 0.467 178.099 177.584 0.080 0.000 1.115 160 A CA -0.412 51.675 52.037 0.083 0.000 0.812 160 A CB 0.054 19.075 19.000 0.034 0.000 1.064 160 A HN 0.407 nan 8.150 nan 0.000 0.489 161 Y N 1.299 121.605 120.300 0.010 0.000 2.262 161 Y HA 0.070 4.617 4.550 -0.005 0.000 0.295 161 Y C 0.593 176.494 175.900 0.003 0.000 1.121 161 Y CA 1.353 59.456 58.100 0.006 0.000 1.144 161 Y CB 0.380 38.846 38.460 0.009 0.000 1.043 161 Y HN 0.555 nan 8.280 nan 0.000 0.528 162 D N 1.030 121.365 120.400 -0.107 0.000 2.441 162 D HA 0.132 4.769 4.640 -0.005 0.000 0.221 162 D C 0.605 176.844 176.300 -0.100 0.000 1.156 162 D CA -0.065 53.834 54.000 -0.169 0.000 0.896 162 D CB 0.542 41.350 40.800 0.013 0.000 1.028 162 D HN 0.341 nan 8.370 nan 0.000 0.509 163 R N 1.269 121.688 120.500 -0.136 0.000 2.293 163 R HA -0.092 4.245 4.340 -0.005 0.000 0.219 163 R C 1.926 178.192 176.300 -0.058 0.000 1.091 163 R CA 0.865 56.915 56.100 -0.083 0.000 1.004 163 R CB 0.041 30.288 30.300 -0.088 0.000 0.865 163 R HN 0.399 nan 8.270 nan 0.000 0.469 164 S N 0.400 116.067 115.700 -0.055 0.000 2.507 164 S HA -0.037 4.430 4.470 -0.005 0.000 0.235 164 S C 1.805 176.391 174.600 -0.024 0.000 0.988 164 S CA 0.638 58.817 58.200 -0.036 0.000 0.944 164 S CB -0.166 63.016 63.200 -0.030 0.000 0.762 164 S HN 0.278 nan 8.310 nan 0.000 0.526 165 L N 1.144 122.355 121.223 -0.021 0.000 2.418 165 L HA 0.188 4.525 4.340 -0.005 0.000 0.218 165 L C 0.285 177.144 176.870 -0.019 0.000 1.125 165 L CA 0.104 54.937 54.840 -0.012 0.000 0.835 165 L CB -0.174 41.885 42.059 0.001 0.000 0.953 165 L HN 0.200 nan 8.230 nan 0.000 0.454 166 V N 1.329 121.225 119.914 -0.029 0.000 2.276 166 V HA 0.062 4.179 4.120 -0.005 0.000 0.249 166 V C 0.759 176.835 176.094 -0.030 0.000 1.160 166 V CA -0.224 62.054 62.300 -0.036 0.000 1.042 166 V CB -0.224 31.572 31.823 -0.044 0.000 1.224 166 V HN 0.335 nan 8.190 nan 0.000 0.496 167 T N -0.480 114.059 114.554 -0.025 0.000 2.902 167 T HA 0.264 4.611 4.350 -0.005 0.000 0.280 167 T C 0.859 175.547 174.700 -0.019 0.000 0.992 167 T CA -0.728 61.360 62.100 -0.020 0.000 1.015 167 T CB 1.568 70.428 68.868 -0.013 0.000 1.044 167 T HN 0.421 nan 8.240 nan 0.000 0.520 168 D N 0.138 120.528 120.400 -0.017 0.000 2.144 168 D HA -0.101 4.536 4.640 -0.005 0.000 0.199 168 D C 1.829 178.123 176.300 -0.009 0.000 0.984 168 D CA 1.302 55.292 54.000 -0.017 0.000 0.834 168 D CB -0.081 40.709 40.800 -0.018 0.000 0.955 168 D HN 0.799 nan 8.370 nan 0.000 0.465 169 E N 0.842 121.039 120.200 -0.005 0.000 2.051 169 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 169 E C 2.015 178.618 176.600 0.006 0.000 0.991 169 E CA 0.528 56.930 56.400 0.003 0.000 0.799 169 E CB -0.397 29.305 29.700 0.004 0.000 0.748 169 E HN 0.135 nan 8.360 nan 0.000 0.449 170 L N 0.300 121.521 121.223 -0.004 0.000 2.046 170 L HA 0.003 4.340 4.340 -0.005 0.000 0.208 170 L C 2.223 179.086 176.870 -0.011 0.000 1.077 170 L CA 2.260 57.093 54.840 -0.010 0.000 0.747 170 L CB -1.068 40.978 42.059 -0.023 0.000 0.896 170 L HN 0.202 nan 8.230 nan 0.000 0.432 171 A N -0.462 122.351 122.820 -0.013 0.000 1.902 171 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 171 A C 2.558 180.173 177.584 0.051 0.000 1.181 171 A CA 1.848 53.884 52.037 -0.002 0.000 0.623 171 A CB -0.670 18.322 19.000 -0.014 0.000 0.818 171 A HN 0.508 nan 8.150 nan 0.000 0.443 172 R N -0.403 120.124 120.500 0.046 0.000 2.073 172 R HA -0.057 4.280 4.340 -0.005 0.000 0.234 172 R C 2.029 178.404 176.300 0.125 0.000 1.134 172 R CA 1.554 57.710 56.100 0.093 0.000 0.952 172 R CB -0.391 29.940 30.300 0.051 0.000 0.850 172 R HN 0.535 nan 8.270 nan 0.000 0.433 173 L N 0.379 121.638 121.223 0.061 0.000 2.046 173 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 173 L C 2.627 179.507 176.870 0.016 0.000 1.077 173 L CA 1.042 55.905 54.840 0.038 0.000 0.747 173 L CB -0.340 41.733 42.059 0.024 0.000 0.896 173 L HN 0.117 nan 8.230 nan 0.000 0.432 174 R N -0.762 119.743 120.500 0.008 0.000 2.115 174 R HA -0.157 4.180 4.340 -0.005 0.000 0.226 174 R C 2.030 178.318 176.300 -0.021 0.000 1.100 174 R CA 1.068 57.142 56.100 -0.043 0.000 0.980 174 R CB -1.078 29.163 30.300 -0.097 0.000 0.875 174 R HN 0.379 nan 8.270 nan 0.000 0.445 175 Y N 2.287 122.565 120.300 -0.038 0.000 2.145 175 Y HA -0.169 4.379 4.550 -0.005 0.000 0.286 175 Y C 1.831 177.731 175.900 -0.001 0.000 1.145 175 Y CA 1.633 59.746 58.100 0.022 0.000 1.148 175 Y CB -0.172 38.311 38.460 0.038 0.000 0.981 175 Y HN 0.096 nan 8.280 nan 0.000 0.507 176 E N 0.192 120.282 120.200 -0.184 0.000 2.118 176 E HA -0.221 4.126 4.350 -0.005 0.000 0.195 176 E C 2.352 178.773 176.600 -0.299 0.000 0.992 176 E CA 1.025 57.255 56.400 -0.284 0.000 0.804 176 E CB -0.342 29.312 29.700 -0.077 0.000 0.741 176 E HN 0.613 nan 8.360 nan 0.000 0.458 177 A N 1.410 124.098 122.820 -0.221 0.000 1.930 177 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 177 A C 2.308 179.681 177.584 -0.351 0.000 1.175 177 A CA 1.764 53.639 52.037 -0.270 0.000 0.627 177 A CB -0.541 18.368 19.000 -0.151 0.000 0.815 177 A HN 0.327 nan 8.150 nan 0.000 0.443 178 S N 0.361 115.912 115.700 -0.247 0.000 2.447 178 S HA -0.059 4.408 4.470 -0.005 0.000 0.233 178 S C 1.456 175.982 174.600 -0.122 0.000 1.006 178 S CA 1.062 59.181 58.200 -0.135 0.000 0.957 178 S CB -0.729 62.444 63.200 -0.044 0.000 0.773 178 S HN 0.881 nan 8.310 nan 0.000 0.507 179 I N -1.416 118.975 120.570 -0.299 0.000 3.904 179 I HA 0.311 4.478 4.170 -0.005 0.000 0.333 179 I C 0.106 176.082 176.117 -0.235 0.000 1.361 179 I CA -0.779 60.379 61.300 -0.238 0.000 1.116 179 I CB -0.332 37.460 38.000 -0.346 0.000 1.028 179 I HN 0.094 nan 8.210 nan 0.000 0.398 180 Q N 2.596 122.135 119.800 -0.434 0.000 2.432 180 Q HA 0.208 4.545 4.340 -0.005 0.000 0.264 180 Q C -2.139 173.781 176.000 -0.134 0.000 1.035 180 Q CA -1.714 53.805 55.803 -0.473 0.000 0.908 180 Q CB -0.287 27.780 28.738 -1.119 0.000 1.280 180 Q HN 0.124 nan 8.270 nan 0.000 0.455 181 P HA -0.153 nan 4.420 nan 0.000 0.257 181 P C 0.491 177.951 177.300 0.266 0.000 1.162 181 P CA 1.651 64.825 63.100 0.124 0.000 0.762 181 P CB 0.026 31.791 31.700 0.109 0.000 0.753 182 G N 2.348 111.263 108.800 0.192 0.000 2.245 182 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.264 182 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.264 182 G C 0.946 175.952 174.900 0.176 0.000 0.985 182 G CA 0.102 45.299 45.100 0.161 0.000 0.625 182 G HN 0.369 nan 8.290 nan 0.000 0.536 183 F N 0.775 120.709 119.950 -0.026 0.000 2.051 183 F HA -0.006 4.519 4.527 -0.005 0.000 0.296 183 F C 2.837 178.639 175.800 0.003 0.000 1.122 183 F CA 2.259 60.229 58.000 -0.050 0.000 1.201 183 F CB -0.799 38.150 39.000 -0.086 0.000 0.978 183 F HN 0.323 nan 8.300 nan 0.000 0.472 184 Q N 0.579 120.527 119.800 0.247 0.000 2.170 184 Q HA -0.182 4.155 4.340 -0.005 0.000 0.203 184 Q C 1.797 177.891 176.000 0.158 0.000 0.976 184 Q CA 1.680 57.624 55.803 0.235 0.000 0.858 184 Q CB -0.236 28.618 28.738 0.194 0.000 0.907 184 Q HN 0.363 nan 8.270 nan 0.000 0.433 185 E N -0.368 119.890 120.200 0.096 0.000 2.031 185 E HA -0.166 4.181 4.350 -0.005 0.000 0.193 185 E C 2.016 178.608 176.600 -0.014 0.000 0.994 185 E CA 1.770 58.195 56.400 0.041 0.000 0.800 185 E CB -0.369 29.354 29.700 0.039 0.000 0.752 185 E HN 0.548 nan 8.360 nan 0.000 0.447 186 S N 0.034 115.705 115.700 -0.048 0.000 2.368 186 S HA -0.148 4.319 4.470 -0.005 0.000 0.224 186 S C 2.030 176.437 174.600 -0.322 0.000 1.029 186 S CA 0.732 58.837 58.200 -0.159 0.000 0.988 186 S CB -0.617 62.452 63.200 -0.217 0.000 0.838 186 S HN 0.278 nan 8.310 nan 0.000 0.462 187 F N 3.953 123.680 119.950 -0.373 0.000 2.095 187 F HA -0.106 4.418 4.527 -0.005 0.000 0.298 187 F C 2.681 178.331 175.800 -0.251 0.000 1.104 187 F CA 1.674 59.455 58.000 -0.366 0.000 1.232 187 F CB -0.891 38.026 39.000 -0.139 0.000 0.987 187 F HN 0.386 nan 8.300 nan 0.000 0.475 188 S N -0.781 114.798 115.700 -0.203 0.000 2.447 188 S HA -0.158 4.309 4.470 -0.005 0.000 0.233 188 S C 2.049 176.476 174.600 -0.288 0.000 1.006 188 S CA 0.973 59.037 58.200 -0.227 0.000 0.957 188 S CB -1.178 62.014 63.200 -0.013 0.000 0.773 188 S HN 0.528 nan 8.310 nan 0.000 0.507 189 S N 0.687 116.205 115.700 -0.304 0.000 2.527 189 S HA 0.204 4.671 4.470 -0.005 0.000 0.222 189 S C 1.769 176.079 174.600 -0.483 0.000 0.985 189 S CA 0.190 58.223 58.200 -0.278 0.000 0.921 189 S CB -0.522 62.586 63.200 -0.153 0.000 0.772 189 S HN 0.465 nan 8.310 nan 0.000 0.529 190 M N 0.198 119.314 119.600 -0.806 0.000 2.123 190 M HA 0.176 4.653 4.480 -0.005 0.000 0.263 190 M C -0.222 175.052 176.300 -1.710 0.000 1.069 190 M CA 1.369 55.866 55.300 -1.338 0.000 1.133 190 M CB -0.019 31.426 32.600 -1.925 0.000 1.356 190 M HN 0.370 nan 8.290 nan 0.000 0.415 191 F N 0.007 119.413 119.950 -0.907 0.000 2.597 191 F HA 0.364 4.889 4.527 -0.003 0.000 0.336 191 F C -2.231 173.468 175.800 -0.168 0.000 1.432 191 F CA -3.063 54.359 58.000 -0.962 0.000 1.120 191 F CB -0.619 37.651 39.000 -1.216 0.000 1.253 191 F HN -0.080 nan 8.300 nan 0.000 0.546 192 P HA 0.003 nan 4.420 nan 0.000 0.269 192 P C 0.104 177.678 177.300 0.457 0.000 1.215 192 P CA -0.012 63.244 63.100 0.261 0.000 0.780 192 P CB 1.123 32.918 31.700 0.158 0.000 0.898 193 E N 2.323 122.687 120.200 0.274 0.000 2.413 193 E HA 0.081 4.428 4.350 -0.005 0.000 0.263 193 E C -1.608 175.083 176.600 0.151 0.000 1.015 193 E CA -0.940 55.586 56.400 0.209 0.000 0.916 193 E CB -0.371 29.414 29.700 0.142 0.000 0.947 193 E HN 0.423 nan 8.360 nan 0.000 0.440 194 P HA 0.187 nan 4.420 nan 0.000 0.281 194 P C 0.042 177.355 177.300 0.023 0.000 1.252 194 P CA -0.218 62.907 63.100 0.040 0.000 0.778 194 P CB 0.839 32.524 31.700 -0.025 0.000 0.895 195 R N 1.530 122.127 120.500 0.162 0.000 2.276 195 R HA -0.089 4.248 4.340 -0.005 0.000 0.203 195 R C 1.907 178.311 176.300 0.173 0.000 1.017 195 R CA 0.526 56.825 56.100 0.331 0.000 1.010 195 R CB -0.138 30.508 30.300 0.576 0.000 0.900 195 R HN 0.484 nan 8.270 nan 0.000 0.469 196 Q N 1.729 121.531 119.800 0.003 0.000 2.181 196 Q HA -0.130 4.207 4.340 -0.005 0.000 0.205 196 Q C 1.736 177.657 176.000 -0.132 0.000 0.980 196 Q CA 1.581 57.347 55.803 -0.062 0.000 0.862 196 Q CB -0.020 28.670 28.738 -0.081 0.000 0.905 196 Q HN 0.213 nan 8.270 nan 0.000 0.429 197 R N -1.157 119.146 120.500 -0.329 0.000 2.103 197 R HA -0.186 4.151 4.340 -0.005 0.000 0.242 197 R C 1.999 178.064 176.300 -0.392 0.000 1.142 197 R CA 1.934 57.706 56.100 -0.546 0.000 0.960 197 R CB -0.503 29.147 30.300 -1.084 0.000 0.858 197 R HN 0.468 nan 8.270 nan 0.000 0.439 198 W N 0.318 121.747 121.300 0.216 0.000 2.476 198 W HA 0.083 4.740 4.660 -0.006 0.000 0.281 198 W C 1.925 178.644 176.519 0.334 0.000 1.230 198 W CA -0.278 57.239 57.345 0.287 0.000 1.287 198 W CB -0.145 29.474 29.460 0.265 0.000 1.108 198 W HN -0.022 nan 8.180 nan 0.000 0.567 199 I N 0.696 121.517 120.570 0.418 0.000 2.202 199 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 199 I C 1.833 178.007 176.117 0.096 0.000 1.091 199 I CA 1.378 62.774 61.300 0.160 0.000 1.368 199 I CB -0.491 37.330 38.000 -0.299 0.000 1.058 199 I HN -0.104 nan 8.210 nan 0.000 0.410 200 D N 1.121 121.548 120.400 0.046 0.000 2.144 200 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 200 D C 2.224 178.598 176.300 0.124 0.000 0.984 200 D CA 1.472 55.497 54.000 0.041 0.000 0.834 200 D CB -0.204 40.586 40.800 -0.016 0.000 0.955 200 D HN 0.332 nan 8.370 nan 0.000 0.465 201 A N 0.312 123.255 122.820 0.203 0.000 1.969 201 A HA -0.055 4.263 4.320 -0.005 0.000 0.218 201 A C 2.242 180.013 177.584 0.312 0.000 1.169 201 A CA 0.720 52.923 52.037 0.277 0.000 0.635 201 A CB -0.577 18.685 19.000 0.436 0.000 0.810 201 A HN 0.212 nan 8.150 nan 0.000 0.445 202 L N -0.826 120.611 121.223 0.357 0.000 2.418 202 L HA 0.106 4.443 4.340 -0.005 0.000 0.218 202 L C 1.592 178.606 176.870 0.240 0.000 1.125 202 L CA 0.092 55.138 54.840 0.344 0.000 0.835 202 L CB -0.390 41.923 42.059 0.423 0.000 0.953 202 L HN 0.413 nan 8.230 nan 0.000 0.454 203 A N -0.500 122.439 122.820 0.198 0.000 2.313 203 A HA 0.479 4.796 4.320 -0.005 0.000 0.261 203 A C 0.158 177.821 177.584 0.132 0.000 1.090 203 A CA -0.082 52.048 52.037 0.156 0.000 0.807 203 A CB 0.518 19.591 19.000 0.123 0.000 1.055 203 A HN 0.125 nan 8.150 nan 0.000 0.492 204 S N -0.236 115.533 115.700 0.114 0.000 2.568 204 S HA 0.578 5.045 4.470 -0.005 0.000 0.302 204 S C 0.295 174.942 174.600 0.078 0.000 1.082 204 S CA -0.242 58.014 58.200 0.094 0.000 1.009 204 S CB 1.524 64.778 63.200 0.090 0.000 1.069 204 S HN 1.163 nan 8.310 nan 0.000 0.500 205 S N 1.307 117.045 115.700 0.064 0.000 2.579 205 S HA 0.140 4.607 4.470 -0.005 0.000 0.275 205 S C 0.388 175.017 174.600 0.049 0.000 1.345 205 S CA -0.330 57.901 58.200 0.052 0.000 1.031 205 S CB 0.316 63.541 63.200 0.042 0.000 0.892 205 S HN 0.615 nan 8.310 nan 0.000 0.529 206 D N 1.720 122.146 120.400 0.043 0.000 2.123 206 D HA -0.104 4.533 4.640 -0.005 0.000 0.196 206 D C 1.780 178.101 176.300 0.034 0.000 0.992 206 D CA 1.701 55.725 54.000 0.039 0.000 0.833 206 D CB -0.404 40.415 40.800 0.032 0.000 0.954 206 D HN 0.738 nan 8.370 nan 0.000 0.455 207 E N 0.833 121.051 120.200 0.030 0.000 2.058 207 E HA -0.146 4.202 4.350 -0.005 0.000 0.194 207 E C 1.701 178.318 176.600 0.028 0.000 0.997 207 E CA 1.087 57.503 56.400 0.026 0.000 0.801 207 E CB -0.271 29.442 29.700 0.022 0.000 0.746 207 E HN 0.277 nan 8.360 nan 0.000 0.450 208 D N -0.084 120.336 120.400 0.033 0.000 2.117 208 D HA -0.069 4.568 4.640 -0.005 0.000 0.198 208 D C 2.018 178.341 176.300 0.039 0.000 0.982 208 D CA 0.692 54.713 54.000 0.034 0.000 0.828 208 D CB -0.217 40.607 40.800 0.039 0.000 0.967 208 D HN 0.173 nan 8.370 nan 0.000 0.464 209 I N 0.818 121.415 120.570 0.045 0.000 2.264 209 I HA -0.254 3.913 4.170 -0.005 0.000 0.248 209 I C 2.066 178.207 176.117 0.041 0.000 1.111 209 I CA 1.103 62.432 61.300 0.048 0.000 1.382 209 I CB -0.168 37.864 38.000 0.053 0.000 1.060 209 I HN -0.047 nan 8.210 nan 0.000 0.418 210 K N 0.243 120.664 120.400 0.035 0.000 2.360 210 K HA -0.138 4.179 4.320 -0.005 0.000 0.201 210 K C 1.915 178.532 176.600 0.029 0.000 1.046 210 K CA 1.779 58.084 56.287 0.029 0.000 0.945 210 K CB -0.249 32.266 32.500 0.024 0.000 0.750 210 K HN 0.504 nan 8.250 nan 0.000 0.464 211 T N -1.128 113.444 114.554 0.029 0.000 3.113 211 T HA 0.095 4.442 4.350 -0.005 0.000 0.256 211 T C 0.725 175.444 174.700 0.032 0.000 1.131 211 T CA -0.136 61.980 62.100 0.027 0.000 1.074 211 T CB -0.186 68.695 68.868 0.023 0.000 0.944 211 T HN -0.024 nan 8.240 nan 0.000 0.516 212 L N 3.358 124.605 121.223 0.039 0.000 2.534 212 L HA 0.186 4.523 4.340 -0.005 0.000 0.271 212 L C -0.880 176.018 176.870 0.047 0.000 1.178 212 L CA -1.222 53.646 54.840 0.047 0.000 0.907 212 L CB 0.630 42.723 42.059 0.056 0.000 1.164 212 L HN 0.153 nan 8.230 nan 0.000 0.482 213 P HA 0.024 nan 4.420 nan 0.000 0.252 213 P C -0.294 177.040 177.300 0.056 0.000 1.218 213 P CA -0.042 63.084 63.100 0.044 0.000 0.807 213 P CB 0.247 31.969 31.700 0.036 0.000 1.072 214 N N 1.614 120.355 118.700 0.069 0.000 2.492 214 N HA 0.042 4.779 4.740 -0.005 0.000 0.260 214 N C 0.345 175.925 175.510 0.117 0.000 1.215 214 N CA 0.177 53.282 53.050 0.091 0.000 0.923 214 N CB 0.094 38.645 38.487 0.108 0.000 1.092 214 N HN -0.014 nan 8.380 nan 0.000 0.448 215 E N 1.012 121.292 120.200 0.132 0.000 2.366 215 E HA 0.107 4.454 4.350 -0.005 0.000 0.266 215 E C -0.409 176.410 176.600 0.364 0.000 1.015 215 E CA 0.463 56.984 56.400 0.202 0.000 0.906 215 E CB 0.458 30.239 29.700 0.135 0.000 0.979 215 E HN 0.492 nan 8.360 nan 0.000 0.443 216 T N 2.976 117.713 114.554 0.304 0.000 2.893 216 T HA 0.435 4.782 4.350 -0.005 0.000 0.293 216 T C -0.782 173.846 174.700 -0.119 0.000 1.027 216 T CA -0.680 61.537 62.100 0.194 0.000 0.988 216 T CB 1.262 70.189 68.868 0.097 0.000 1.043 216 T HN 0.205 nan 8.240 nan 0.000 0.461 217 L N 3.782 124.749 121.223 -0.426 0.000 2.319 217 L HA 0.659 4.996 4.340 -0.005 0.000 0.281 217 L C -1.334 175.359 176.870 -0.295 0.000 1.005 217 L CA -0.573 53.873 54.840 -0.657 0.000 0.828 217 L CB 0.517 41.751 42.059 -1.375 0.000 1.227 217 L HN 0.634 nan 8.230 nan 0.000 0.415 218 I N 6.416 126.880 120.570 -0.177 0.000 2.321 218 I HA 0.417 4.584 4.170 -0.005 0.000 0.291 218 I C -0.371 175.722 176.117 -0.039 0.000 0.998 218 I CA -0.267 60.996 61.300 -0.062 0.000 1.227 218 I CB 1.184 39.169 38.000 -0.026 0.000 1.368 218 I HN 0.501 nan 8.210 nan 0.000 0.466 219 I N 5.600 126.187 120.570 0.029 0.000 2.474 219 I HA 0.463 4.630 4.170 -0.005 0.000 0.294 219 I C -0.724 175.473 176.117 0.133 0.000 1.005 219 I CA -0.595 60.752 61.300 0.077 0.000 1.113 219 I CB 1.969 40.085 38.000 0.192 0.000 1.289 219 I HN 0.593 nan 8.210 nan 0.000 0.436 220 H N 2.226 121.317 119.070 0.036 0.000 3.046 220 H HA 0.528 5.081 4.556 -0.005 0.000 0.363 220 H C -0.425 174.955 175.328 0.087 0.000 1.203 220 H CA -0.499 55.574 56.048 0.043 0.000 1.169 220 H CB 2.076 31.826 29.762 -0.019 0.000 1.851 220 H HN 0.695 nan 8.280 nan 0.000 0.546 221 G N 2.293 111.199 108.800 0.176 0.000 2.325 221 G HA2 0.163 4.120 3.960 -0.005 0.000 0.298 221 G HA3 0.163 4.120 3.960 -0.005 0.000 0.298 221 G C 0.669 175.696 174.900 0.211 0.000 1.134 221 G CA -0.537 44.678 45.100 0.192 0.000 0.876 221 G HN 0.811 nan 8.290 nan 0.000 0.452 222 R N 1.365 121.933 120.500 0.113 0.000 2.096 222 R HA -0.149 4.188 4.340 -0.005 0.000 0.240 222 R C 1.350 177.685 176.300 0.059 0.000 1.139 222 R CA 1.893 58.025 56.100 0.053 0.000 0.952 222 R CB 0.060 30.358 30.300 -0.003 0.000 0.854 222 R HN 0.544 nan 8.270 nan 0.000 0.436 223 E N 0.859 121.100 120.200 0.068 0.000 2.445 223 E HA 0.002 4.349 4.350 -0.005 0.000 0.189 223 E C -0.611 176.033 176.600 0.074 0.000 1.069 223 E CA -0.024 56.430 56.400 0.090 0.000 0.871 223 E CB -0.036 29.774 29.700 0.183 0.000 0.991 223 E HN 0.235 nan 8.360 nan 0.000 0.481 224 D N 1.259 121.708 120.400 0.083 0.000 2.581 224 D HA -0.114 4.523 4.640 -0.005 0.000 0.238 224 D C 0.318 176.592 176.300 -0.044 0.000 1.145 224 D CA 0.613 54.632 54.000 0.031 0.000 0.866 224 D CB 0.701 41.565 40.800 0.106 0.000 1.151 224 D HN 0.219 nan 8.370 nan 0.000 0.500 225 Q N 2.084 121.814 119.800 -0.117 0.000 2.356 225 Q HA 0.049 4.386 4.340 -0.005 0.000 0.205 225 Q C 1.563 177.427 176.000 -0.228 0.000 0.901 225 Q CA 0.044 55.769 55.803 -0.130 0.000 0.938 225 Q CB 0.897 29.581 28.738 -0.090 0.000 1.081 225 Q HN 0.372 nan 8.270 nan 0.000 0.517 226 V N -0.558 119.102 119.914 -0.423 0.000 2.490 226 V HA 0.050 4.167 4.120 -0.005 0.000 0.238 226 V C 0.742 176.551 176.094 -0.476 0.000 1.056 226 V CA 0.594 62.549 62.300 -0.574 0.000 1.075 226 V CB 0.625 31.729 31.823 -1.199 0.000 0.746 226 V HN -0.062 nan 8.190 nan 0.000 0.479 227 V N 3.476 123.083 119.914 -0.512 0.000 2.384 227 V HA 0.383 4.501 4.120 -0.005 0.000 0.287 227 V C -2.448 173.484 176.094 -0.271 0.000 1.020 227 V CA -1.940 60.024 62.300 -0.560 0.000 0.850 227 V CB 1.569 33.156 31.823 -0.393 0.000 0.987 227 V HN 0.304 nan 8.190 nan 0.000 0.436 228 P HA 0.028 nan 4.420 nan 0.000 0.268 228 P C 0.776 177.873 177.300 -0.339 0.000 1.205 228 P CA -0.206 62.756 63.100 -0.230 0.000 0.771 228 P CB 1.369 32.951 31.700 -0.196 0.000 0.858 229 L N 4.062 125.054 121.223 -0.385 0.000 2.129 229 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 229 L C 2.429 179.013 176.870 -0.475 0.000 1.087 229 L CA 2.647 57.064 54.840 -0.705 0.000 0.757 229 L CB -1.596 40.254 42.059 -0.349 0.000 0.896 229 L HN 0.491 nan 8.230 nan 0.000 0.434 230 S N -2.132 113.406 115.700 -0.269 0.000 2.402 230 S HA -0.254 4.213 4.470 -0.005 0.000 0.233 230 S C 2.157 176.671 174.600 -0.144 0.000 1.030 230 S CA 1.454 59.555 58.200 -0.164 0.000 1.003 230 S CB -1.126 62.018 63.200 -0.093 0.000 0.813 230 S HN 0.608 nan 8.310 nan 0.000 0.477 231 S N 1.236 116.826 115.700 -0.184 0.000 2.368 231 S HA -0.056 4.411 4.470 -0.005 0.000 0.224 231 S C 2.045 176.602 174.600 -0.071 0.000 1.029 231 S CA 1.458 59.602 58.200 -0.093 0.000 0.988 231 S CB -0.788 62.319 63.200 -0.155 0.000 0.838 231 S HN 0.608 nan 8.310 nan 0.000 0.462 232 S N 1.162 116.768 115.700 -0.156 0.000 2.428 232 S HA 0.179 4.646 4.470 -0.005 0.000 0.230 232 S C 1.705 176.257 174.600 -0.081 0.000 1.014 232 S CA 0.722 58.882 58.200 -0.067 0.000 0.957 232 S CB -0.326 62.861 63.200 -0.022 0.000 0.784 232 S HN 0.460 nan 8.310 nan 0.000 0.499 233 L N 0.837 121.984 121.223 -0.127 0.000 2.093 233 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 233 L C 2.674 179.513 176.870 -0.051 0.000 1.085 233 L CA 1.071 55.856 54.840 -0.091 0.000 0.755 233 L CB -0.390 41.608 42.059 -0.102 0.000 0.904 233 L HN 0.185 nan 8.230 nan 0.000 0.435 234 R N 0.923 121.400 120.500 -0.038 0.000 2.073 234 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 234 R C 2.138 178.441 176.300 0.006 0.000 1.134 234 R CA 1.582 57.677 56.100 -0.007 0.000 0.952 234 R CB -0.751 29.557 30.300 0.013 0.000 0.850 234 R HN 0.238 nan 8.270 nan 0.000 0.433 235 L N -0.635 120.595 121.223 0.012 0.000 2.083 235 L HA -0.054 4.283 4.340 -0.005 0.000 0.209 235 L C 2.304 179.179 176.870 0.010 0.000 1.083 235 L CA 1.481 56.336 54.840 0.024 0.000 0.752 235 L CB -0.788 41.294 42.059 0.038 0.000 0.899 235 L HN 0.471 nan 8.230 nan 0.000 0.433 236 G N -0.956 107.839 108.800 -0.009 0.000 2.471 236 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.219 236 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.219 236 G C 1.501 176.393 174.900 -0.013 0.000 1.125 236 G CA 0.290 45.379 45.100 -0.018 0.000 0.775 236 G HN 0.260 nan 8.290 nan 0.000 0.548 237 E N -0.112 120.083 120.200 -0.008 0.000 2.276 237 E HA 0.149 4.496 4.350 -0.005 0.000 0.193 237 E C 2.601 179.205 176.600 0.005 0.000 0.983 237 E CA 0.048 56.446 56.400 -0.005 0.000 0.861 237 E CB 0.086 29.783 29.700 -0.007 0.000 0.817 237 E HN 0.424 nan 8.360 nan 0.000 0.485 238 L N 0.404 121.635 121.223 0.012 0.000 2.127 238 L HA 0.099 4.436 4.340 -0.005 0.000 0.203 238 L C 1.202 178.086 176.870 0.024 0.000 1.080 238 L CA 0.436 55.288 54.840 0.020 0.000 0.768 238 L CB -0.022 42.054 42.059 0.029 0.000 0.924 238 L HN -0.051 nan 8.230 nan 0.000 0.444 239 I N 0.786 121.371 120.570 0.025 0.000 2.396 239 I HA -0.066 4.101 4.170 -0.005 0.000 0.289 239 I C 0.975 177.108 176.117 0.026 0.000 1.056 239 I CA -0.068 61.251 61.300 0.031 0.000 1.365 239 I CB 1.214 39.236 38.000 0.037 0.000 1.407 239 I HN 0.078 nan 8.210 nan 0.000 0.509 240 D N 5.251 125.668 120.400 0.029 0.000 2.077 240 D HA -0.143 4.494 4.640 -0.005 0.000 0.193 240 D C 1.156 177.474 176.300 0.029 0.000 0.989 240 D CA 1.636 55.651 54.000 0.025 0.000 0.831 240 D CB 0.282 41.097 40.800 0.026 0.000 0.979 240 D HN 0.386 nan 8.370 nan 0.000 0.449 241 R N 0.166 120.691 120.500 0.042 0.000 4.496 241 R HA 0.490 4.827 4.340 -0.005 0.000 0.211 241 R C -0.680 175.658 176.300 0.063 0.000 1.738 241 R CA -0.347 55.786 56.100 0.055 0.000 1.528 241 R CB 0.460 30.801 30.300 0.069 0.000 1.414 241 R HN 0.063 nan 8.270 nan 0.000 0.812 242 A N 1.125 123.964 122.820 0.032 0.000 2.356 242 A HA 0.486 4.804 4.320 -0.005 0.000 0.323 242 A C -0.632 176.938 177.584 -0.024 0.000 1.119 242 A CA -0.663 51.378 52.037 0.006 0.000 0.790 242 A CB 1.398 20.397 19.000 -0.001 0.000 1.273 242 A HN 0.385 nan 8.150 nan 0.000 0.452 243 Q N -0.022 119.732 119.800 -0.076 0.000 2.375 243 Q HA 0.577 4.914 4.340 -0.005 0.000 0.271 243 Q C -1.692 174.237 176.000 -0.117 0.000 1.074 243 Q CA -0.791 54.954 55.803 -0.097 0.000 0.808 243 Q CB 2.727 31.383 28.738 -0.137 0.000 1.327 243 Q HN 0.617 nan 8.270 nan 0.000 0.441 244 L N 1.761 122.927 121.223 -0.095 0.000 2.341 244 L HA 0.486 4.823 4.340 -0.005 0.000 0.278 244 L C -1.650 175.154 176.870 -0.110 0.000 1.005 244 L CA -0.272 54.511 54.840 -0.096 0.000 0.818 244 L CB 1.399 43.404 42.059 -0.089 0.000 1.259 244 L HN 0.672 nan 8.230 nan 0.000 0.418 245 H N 3.442 122.373 119.070 -0.232 0.000 2.727 245 H HA 0.683 5.236 4.556 -0.005 0.000 0.330 245 H C -1.550 173.541 175.328 -0.396 0.000 0.986 245 H CA -0.521 55.319 56.048 -0.345 0.000 1.251 245 H CB 1.498 30.987 29.762 -0.456 0.000 1.493 245 H HN 0.461 nan 8.280 nan 0.000 0.515 246 V N 6.380 125.972 119.914 -0.536 0.000 2.398 246 V HA 0.244 4.361 4.120 -0.005 0.000 0.286 246 V C -0.576 175.306 176.094 -0.353 0.000 1.026 246 V CA -0.583 61.530 62.300 -0.312 0.000 0.868 246 V CB 0.648 32.357 31.823 -0.189 0.000 0.982 246 V HN 0.609 nan 8.190 nan 0.000 0.443 247 F N 3.055 123.006 119.950 0.002 0.000 2.391 247 F HA 0.631 5.155 4.527 -0.005 0.000 0.359 247 F C 1.109 176.867 175.800 -0.070 0.000 1.122 247 F CA -0.482 57.516 58.000 -0.004 0.000 1.120 247 F CB 1.187 40.217 39.000 0.049 0.000 1.142 247 F HN 0.577 nan 8.300 nan 0.000 0.483 248 G N 2.013 110.863 108.800 0.082 0.000 2.539 248 G HA2 0.387 4.345 3.960 -0.005 0.000 0.258 248 G HA3 0.387 4.345 3.960 -0.005 0.000 0.258 248 G C 0.023 174.811 174.900 -0.186 0.000 1.202 248 G CA -0.820 44.249 45.100 -0.052 0.000 0.851 248 G HN 0.797 nan 8.290 nan 0.000 0.556 249 R N -2.073 118.155 120.500 -0.454 0.000 3.267 249 R HA -0.186 4.151 4.340 -0.005 0.000 0.254 249 R C -0.448 175.336 176.300 -0.859 0.000 0.993 249 R CA 0.642 56.017 56.100 -1.209 0.000 0.670 249 R CB -2.222 27.602 30.300 -0.793 0.000 1.125 249 R HN 0.546 nan 8.270 nan 0.000 0.434 250 C N -0.907 118.144 119.300 -0.416 0.000 2.891 250 C HA 0.700 5.157 4.460 -0.005 0.000 0.342 250 C C 1.139 176.161 174.990 0.054 0.000 1.126 250 C CA 0.126 59.094 59.018 -0.083 0.000 1.322 250 C CB 1.394 29.130 27.740 -0.008 0.000 1.763 250 C HN 0.650 nan 8.230 nan 0.000 0.491 251 G N 1.817 110.683 108.800 0.110 0.000 2.829 251 G HA2 0.227 4.185 3.960 -0.005 0.000 0.173 251 G HA3 0.227 4.185 3.960 -0.005 0.000 0.173 251 G C 0.631 175.552 174.900 0.035 0.000 1.476 251 G CA 0.423 45.578 45.100 0.093 0.000 1.072 251 G HN 0.932 nan 8.290 nan 0.000 0.577 252 H N -1.632 117.327 119.070 -0.185 0.000 2.495 252 H HA 0.067 4.620 4.556 -0.005 0.000 0.287 252 H C -0.129 175.174 175.328 -0.040 0.000 1.033 252 H CA 0.207 56.058 56.048 -0.329 0.000 1.307 252 H CB 0.131 29.390 29.762 -0.837 0.000 1.401 252 H HN 0.231 nan 8.280 nan 0.000 0.555 253 W N 1.782 122.927 121.300 -0.258 0.000 2.374 253 W HA 0.242 4.898 4.660 -0.005 0.000 0.302 253 W C 1.139 177.489 176.519 -0.281 0.000 0.942 253 W CA -0.449 56.714 57.345 -0.303 0.000 1.666 253 W CB 0.098 29.473 29.460 -0.142 0.000 1.593 253 W HN 0.125 nan 8.180 nan 0.000 0.412 254 T N -2.089 112.382 114.554 -0.138 0.000 2.849 254 T HA -0.292 4.055 4.350 -0.005 0.000 0.270 254 T C 1.691 176.140 174.700 -0.418 0.000 1.066 254 T CA 1.712 63.688 62.100 -0.207 0.000 1.130 254 T CB 0.109 68.952 68.868 -0.041 0.000 0.864 254 T HN 0.360 nan 8.240 nan 0.000 0.481 255 Q N 0.753 120.149 119.800 -0.674 0.000 2.436 255 Q HA -0.026 4.311 4.340 -0.005 0.000 0.209 255 Q C 1.861 177.659 176.000 -0.338 0.000 0.965 255 Q CA 0.839 56.172 55.803 -0.783 0.000 0.910 255 Q CB -0.315 27.888 28.738 -0.893 0.000 0.980 255 Q HN 0.520 nan 8.270 nan 0.000 0.491 256 I N 0.554 120.989 120.570 -0.225 0.000 3.039 256 I HA 0.050 4.217 4.170 -0.005 0.000 0.270 256 I C 1.804 177.881 176.117 -0.067 0.000 1.150 256 I CA 0.584 61.825 61.300 -0.098 0.000 1.448 256 I CB -0.489 37.517 38.000 0.011 0.000 1.197 256 I HN 0.188 nan 8.210 nan 0.000 0.450 257 E N 0.498 120.657 120.200 -0.070 0.000 2.442 257 E HA -0.011 4.336 4.350 -0.005 0.000 0.195 257 E C 0.465 176.980 176.600 -0.142 0.000 1.030 257 E CA 0.379 56.742 56.400 -0.060 0.000 0.869 257 E CB 0.441 30.138 29.700 -0.004 0.000 0.857 257 E HN 0.352 nan 8.360 nan 0.000 0.505 258 Q N -0.213 119.442 119.800 -0.242 0.000 2.227 258 Q HA 0.145 4.482 4.340 -0.005 0.000 0.332 258 Q C 0.616 176.477 176.000 -0.231 0.000 0.878 258 Q CA 0.035 55.612 55.803 -0.376 0.000 1.120 258 Q CB 1.115 29.301 28.738 -0.920 0.000 1.315 258 Q HN 0.082 nan 8.270 nan 0.000 0.414 259 T N 0.980 115.467 114.554 -0.111 0.000 2.565 259 T HA -0.198 4.150 4.350 -0.005 0.000 0.265 259 T C 1.198 175.939 174.700 0.069 0.000 1.082 259 T CA 2.026 64.124 62.100 -0.003 0.000 1.173 259 T CB 0.045 68.909 68.868 -0.008 0.000 0.864 259 T HN 0.324 nan 8.240 nan 0.000 0.425 260 D N 0.627 121.041 120.400 0.023 0.000 2.117 260 D HA -0.047 4.590 4.640 -0.005 0.000 0.197 260 D C 2.443 178.767 176.300 0.040 0.000 0.987 260 D CA 0.984 55.007 54.000 0.038 0.000 0.829 260 D CB -0.297 40.516 40.800 0.022 0.000 0.961 260 D HN 0.353 nan 8.370 nan 0.000 0.460 261 R N -0.341 120.165 120.500 0.010 0.000 2.081 261 R HA -0.106 4.231 4.340 -0.005 0.000 0.235 261 R C 2.319 178.687 176.300 0.112 0.000 1.131 261 R CA 0.793 56.923 56.100 0.050 0.000 0.960 261 R CB -0.472 29.851 30.300 0.038 0.000 0.856 261 R HN 0.172 nan 8.270 nan 0.000 0.436 262 F N 2.373 122.297 119.950 -0.044 0.000 2.075 262 F HA -0.213 4.311 4.527 -0.005 0.000 0.297 262 F C 1.830 177.632 175.800 0.004 0.000 1.113 262 F CA 1.575 59.597 58.000 0.036 0.000 1.218 262 F CB -0.269 38.722 39.000 -0.016 0.000 0.984 262 F HN -0.057 nan 8.300 nan 0.000 0.472 263 N N 0.632 119.369 118.700 0.061 0.000 2.104 263 N HA -0.161 4.576 4.740 -0.005 0.000 0.190 263 N C 1.996 177.445 175.510 -0.102 0.000 1.024 263 N CA 1.459 54.489 53.050 -0.033 0.000 0.853 263 N CB -0.504 38.051 38.487 0.114 0.000 1.008 263 N HN 0.369 nan 8.380 nan 0.000 0.424 264 R N 0.473 120.941 120.500 -0.054 0.000 2.073 264 R HA 0.026 4.363 4.340 -0.005 0.000 0.234 264 R C 2.320 178.536 176.300 -0.140 0.000 1.134 264 R CA 0.775 56.839 56.100 -0.060 0.000 0.952 264 R CB -0.409 29.876 30.300 -0.025 0.000 0.850 264 R HN 0.206 nan 8.270 nan 0.000 0.433 265 L N 0.124 121.225 121.223 -0.203 0.000 2.017 265 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 265 L C 2.385 179.037 176.870 -0.363 0.000 1.073 265 L CA 1.139 55.807 54.840 -0.286 0.000 0.745 265 L CB -0.397 41.444 42.059 -0.365 0.000 0.894 265 L HN 0.069 nan 8.230 nan 0.000 0.432 266 V N -0.938 118.661 119.914 -0.525 0.000 2.307 266 V HA -0.239 3.879 4.120 -0.005 0.000 0.245 266 V C 2.392 178.151 176.094 -0.558 0.000 1.045 266 V CA 1.454 63.346 62.300 -0.680 0.000 1.024 266 V CB -0.229 31.096 31.823 -0.829 0.000 0.651 266 V HN 0.183 nan 8.190 nan 0.000 0.449 267 V N 0.005 119.762 119.914 -0.262 0.000 2.343 267 V HA -0.274 3.843 4.120 -0.005 0.000 0.247 267 V C 2.434 178.494 176.094 -0.056 0.000 1.051 267 V CA 2.157 64.434 62.300 -0.038 0.000 1.036 267 V CB -0.662 31.208 31.823 0.078 0.000 0.654 267 V HN 0.628 nan 8.190 nan 0.000 0.451 268 E N -0.752 119.384 120.200 -0.107 0.000 2.150 268 E HA -0.214 4.134 4.350 -0.005 0.000 0.193 268 E C 2.049 178.622 176.600 -0.045 0.000 0.985 268 E CA 1.323 57.676 56.400 -0.078 0.000 0.814 268 E CB -0.208 29.445 29.700 -0.078 0.000 0.752 268 E HN 0.621 nan 8.360 nan 0.000 0.466 269 F N 0.882 120.659 119.950 -0.288 0.000 2.102 269 F HA -0.186 4.338 4.527 -0.005 0.000 0.298 269 F C 1.732 177.415 175.800 -0.195 0.000 1.105 269 F CA 1.221 59.040 58.000 -0.302 0.000 1.239 269 F CB -0.173 38.532 39.000 -0.491 0.000 0.991 269 F HN -0.092 nan 8.300 nan 0.000 0.474 270 F N 0.832 120.552 119.950 -0.383 0.000 2.259 270 F HA -0.053 4.471 4.527 -0.005 0.000 0.298 270 F C 2.231 177.928 175.800 -0.172 0.000 1.088 270 F CA 0.979 58.637 58.000 -0.571 0.000 1.358 270 F CB -1.773 36.778 39.000 -0.749 0.000 1.040 270 F HN 0.094 nan 8.300 nan 0.000 0.505 271 N N 0.153 118.938 118.700 0.142 0.000 2.289 271 N HA -0.179 4.558 4.740 -0.005 0.000 0.184 271 N C 1.585 177.103 175.510 0.014 0.000 1.016 271 N CA 0.942 54.052 53.050 0.100 0.000 0.872 271 N CB -0.159 38.321 38.487 -0.012 0.000 0.973 271 N HN 0.412 nan 8.380 nan 0.000 0.433 272 E N 1.049 121.221 120.200 -0.048 0.000 2.110 272 E HA -0.093 4.255 4.350 -0.005 0.000 0.193 272 E C 0.982 177.553 176.600 -0.048 0.000 0.988 272 E CA 0.368 56.732 56.400 -0.059 0.000 0.804 272 E CB 0.001 29.647 29.700 -0.090 0.000 0.745 272 E HN 0.342 nan 8.360 nan 0.000 0.458 273 A N 0.000 122.785 122.820 -0.059 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 273 A CB 0.000 19.034 19.000 0.057 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486