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 1uk7_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 0.000 175.370 175.510 -0.233 0.000 1.280 3 N CA 0.000 52.945 53.050 -0.175 0.000 0.885 3 N CB 0.000 38.346 38.487 -0.234 0.000 1.341 4 L N 1.829 122.902 121.223 -0.251 0.000 2.450 4 L HA -0.023 4.315 4.340 -0.005 0.000 0.224 4 L C 1.611 178.145 176.870 -0.560 0.000 1.149 4 L CA 0.954 55.520 54.840 -0.457 0.000 0.816 4 L CB 0.031 41.711 42.059 -0.632 0.000 0.932 4 L HN 0.551 nan 8.230 nan 0.000 0.449 5 E N 0.225 120.282 120.200 -0.239 0.000 2.358 5 E HA 0.027 4.374 4.350 -0.005 0.000 0.195 5 E C 0.551 177.222 176.600 0.118 0.000 1.010 5 E CA 0.272 56.736 56.400 0.107 0.000 0.856 5 E CB 0.235 30.183 29.700 0.413 0.000 0.795 5 E HN 0.470 nan 8.360 nan 0.000 0.504 6 I N 0.899 121.322 120.570 -0.245 0.000 2.325 6 I HA 0.153 4.320 4.170 -0.005 0.000 0.291 6 I C 0.852 176.831 176.117 -0.229 0.000 1.019 6 I CA -0.420 60.684 61.300 -0.327 0.000 1.302 6 I CB 1.492 39.176 38.000 -0.527 0.000 1.401 6 I HN -0.018 nan 8.210 nan 0.000 0.485 7 G N 6.125 114.721 108.800 -0.341 0.000 3.306 7 G HA2 0.390 4.347 3.960 -0.005 0.000 0.202 7 G HA3 0.390 4.347 3.960 -0.005 0.000 0.202 7 G C -0.272 174.396 174.900 -0.388 0.000 1.673 7 G CA -0.349 44.446 45.100 -0.508 0.000 0.776 7 G HN 0.426 nan 8.290 nan 0.000 0.740 8 K N -0.300 119.771 120.400 -0.548 0.000 2.132 8 K HA 0.624 4.941 4.320 -0.005 0.000 0.241 8 K C -0.849 175.633 176.600 -0.197 0.000 1.000 8 K CA -0.329 55.691 56.287 -0.445 0.000 0.911 8 K CB 1.776 33.830 32.500 -0.744 0.000 1.093 8 K HN 0.313 nan 8.250 nan 0.000 0.460 9 S N 1.033 116.761 115.700 0.047 0.000 2.521 9 S HA 0.694 5.161 4.470 -0.005 0.000 0.295 9 S C -1.275 173.500 174.600 0.292 0.000 1.098 9 S CA -0.762 57.559 58.200 0.202 0.000 0.999 9 S CB 0.541 63.801 63.200 0.100 0.000 1.034 9 S HN 0.561 nan 8.310 nan 0.000 0.483 10 I N 3.469 124.192 120.570 0.255 0.000 2.841 10 I HA 0.465 4.632 4.170 -0.005 0.000 0.298 10 I C -1.814 174.343 176.117 0.067 0.000 1.304 10 I CA -1.051 60.323 61.300 0.123 0.000 1.019 10 I CB 1.754 39.753 38.000 -0.001 0.000 1.282 10 I HN 0.664 nan 8.210 nan 0.000 0.432 11 L N 6.927 128.176 121.223 0.043 0.000 2.313 11 L HA 0.721 5.059 4.340 -0.005 0.000 0.282 11 L C -0.432 176.456 176.870 0.029 0.000 1.092 11 L CA 0.343 55.209 54.840 0.042 0.000 0.831 11 L CB 0.730 42.808 42.059 0.032 0.000 1.159 11 L HN 0.605 nan 8.230 nan 0.000 0.442 12 A N 4.876 127.737 122.820 0.068 0.000 2.353 12 A HA 0.711 5.028 4.320 -0.005 0.000 0.299 12 A C 0.580 178.254 177.584 0.150 0.000 1.089 12 A CA -0.183 51.901 52.037 0.078 0.000 0.736 12 A CB 1.082 20.113 19.000 0.052 0.000 1.195 12 A HN 1.972 nan 8.150 nan 0.000 0.447 13 A N 1.521 124.401 122.820 0.100 0.000 2.799 13 A HA 0.233 4.550 4.320 -0.005 0.000 0.287 13 A C 2.043 179.675 177.584 0.080 0.000 1.484 13 A CA 1.928 54.028 52.037 0.105 0.000 0.813 13 A CB -1.699 17.408 19.000 0.178 0.000 1.009 13 A HN 3.128 nan 8.150 nan 0.000 0.545 14 G N -3.940 104.893 108.800 0.056 0.000 2.184 14 G HA2 0.009 3.966 3.960 -0.005 0.000 0.264 14 G HA3 0.009 3.966 3.960 -0.005 0.000 0.264 14 G C 0.285 175.195 174.900 0.017 0.000 0.975 14 G CA 0.619 45.740 45.100 0.035 0.000 0.642 14 G HN 1.887 nan 8.290 nan 0.000 0.536 15 V N 1.118 121.041 119.914 0.016 0.000 2.448 15 V HA 0.623 4.740 4.120 -0.005 0.000 0.295 15 V C 0.456 176.575 176.094 0.042 0.000 1.025 15 V CA -1.012 61.268 62.300 -0.033 0.000 0.859 15 V CB 1.751 33.456 31.823 -0.196 0.000 0.988 15 V HN 0.371 nan 8.190 nan 0.000 0.431 16 L N 5.323 126.567 121.223 0.035 0.000 2.500 16 L HA 0.329 4.666 4.340 -0.005 0.000 0.272 16 L C 0.387 177.332 176.870 0.125 0.000 1.149 16 L CA 1.282 56.168 54.840 0.076 0.000 0.897 16 L CB 0.410 42.506 42.059 0.062 0.000 1.178 16 L HN 0.811 nan 8.230 nan 0.000 0.473 17 T N 4.380 119.041 114.554 0.179 0.000 2.797 17 T HA 0.300 4.647 4.350 -0.005 0.000 0.279 17 T C -0.318 174.564 174.700 0.302 0.000 0.991 17 T CA -0.563 61.692 62.100 0.259 0.000 0.979 17 T CB 1.023 70.065 68.868 0.289 0.000 0.943 17 T HN 0.590 nan 8.240 nan 0.000 0.444 18 N N 2.371 121.259 118.700 0.313 0.000 2.472 18 N HA 0.476 5.213 4.740 -0.005 0.000 0.277 18 N C -1.120 174.602 175.510 0.352 0.000 1.081 18 N CA -0.372 52.847 53.050 0.282 0.000 0.973 18 N CB 0.314 38.977 38.487 0.293 0.000 1.105 18 N HN 0.681 nan 8.380 nan 0.000 0.470 19 Y N -0.282 120.009 120.300 -0.014 0.000 2.656 19 Y HA 0.516 5.064 4.550 -0.005 0.000 0.334 19 Y C -1.633 174.132 175.900 -0.224 0.000 1.179 19 Y CA -1.191 56.911 58.100 0.003 0.000 1.050 19 Y CB 0.654 39.150 38.460 0.061 0.000 1.308 19 Y HN 0.494 nan 8.280 nan 0.000 0.456 20 H N 0.657 119.782 119.070 0.091 0.000 2.569 20 H HA 0.587 5.140 4.556 -0.005 0.000 0.357 20 H C -1.476 173.900 175.328 0.080 0.000 1.153 20 H CA -0.749 55.292 56.048 -0.012 0.000 1.193 20 H CB 1.841 31.680 29.762 0.129 0.000 1.602 20 H HN 0.640 nan 8.280 nan 0.000 0.523 21 D N 2.415 122.873 120.400 0.097 0.000 2.479 21 D HA 0.316 4.953 4.640 -0.005 0.000 0.246 21 D C -1.470 174.888 176.300 0.098 0.000 1.336 21 D CA -0.359 53.729 54.000 0.146 0.000 0.967 21 D CB 0.999 41.909 40.800 0.183 0.000 1.275 21 D HN 0.259 nan 8.370 nan 0.000 0.577 22 V N 2.150 122.129 119.914 0.108 0.000 2.709 22 V HA 0.966 5.083 4.120 -0.005 0.000 0.308 22 V C 0.681 176.817 176.094 0.071 0.000 1.062 22 V CA 0.008 62.357 62.300 0.081 0.000 0.901 22 V CB 1.265 33.143 31.823 0.092 0.000 1.003 22 V HN 0.856 nan 8.190 nan 0.000 0.425 23 G N 4.183 113.009 108.800 0.044 0.000 2.603 23 G HA2 0.002 3.959 3.960 -0.005 0.000 0.686 23 G HA3 0.002 3.959 3.960 -0.005 0.000 0.686 23 G C -1.085 173.832 174.900 0.029 0.000 1.286 23 G CA -0.523 44.596 45.100 0.031 0.000 0.871 23 G HN 0.756 nan 8.290 nan 0.000 0.568 24 E N -0.771 119.436 120.200 0.012 0.000 2.393 24 E HA 0.707 5.054 4.350 -0.005 0.000 0.273 24 E C 0.488 177.089 176.600 0.003 0.000 0.918 24 E CA -0.218 56.187 56.400 0.007 0.000 0.773 24 E CB 2.119 31.814 29.700 -0.009 0.000 1.275 24 E HN 2.272 nan 8.360 nan 0.000 0.451 25 G N 1.290 110.093 108.800 0.005 0.000 2.418 25 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.206 25 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.206 25 G C -0.724 174.196 174.900 0.033 0.000 1.202 25 G CA -0.348 44.751 45.100 -0.002 0.000 1.061 25 G HN 0.524 nan 8.290 nan 0.000 0.563 26 Q N 2.668 122.511 119.800 0.071 0.000 2.263 26 Q HA 0.444 4.782 4.340 -0.005 0.000 0.289 26 Q C -1.784 174.281 176.000 0.109 0.000 1.061 26 Q CA -0.538 55.325 55.803 0.100 0.000 0.927 26 Q CB 0.733 29.609 28.738 0.231 0.000 1.154 26 Q HN 0.535 nan 8.270 nan 0.000 0.378 27 P HA 0.098 nan 4.420 nan 0.000 0.279 27 P C -1.127 176.071 177.300 -0.170 0.000 1.239 27 P CA -0.238 62.821 63.100 -0.069 0.000 0.789 27 P CB 1.096 32.743 31.700 -0.088 0.000 0.933 28 V N 4.690 124.529 119.914 -0.124 0.000 2.525 28 V HA 0.286 4.403 4.120 -0.005 0.000 0.299 28 V C 0.108 176.128 176.094 -0.123 0.000 1.034 28 V CA -0.658 61.524 62.300 -0.198 0.000 0.863 28 V CB 1.914 33.603 31.823 -0.223 0.000 0.999 28 V HN 0.386 nan 8.190 nan 0.000 0.423 29 I N 5.798 126.294 120.570 -0.124 0.000 2.336 29 I HA 0.447 4.614 4.170 -0.005 0.000 0.292 29 I C -0.166 175.857 176.117 -0.155 0.000 0.991 29 I CA -0.439 60.798 61.300 -0.105 0.000 1.227 29 I CB 1.428 39.379 38.000 -0.082 0.000 1.366 29 I HN 0.400 nan 8.210 nan 0.000 0.466 30 L N 6.470 127.544 121.223 -0.248 0.000 2.282 30 L HA 0.521 4.858 4.340 -0.005 0.000 0.288 30 L C -0.374 176.396 176.870 -0.167 0.000 1.033 30 L CA -0.559 53.959 54.840 -0.535 0.000 0.807 30 L CB 1.605 42.894 42.059 -1.285 0.000 1.209 30 L HN 0.312 nan 8.230 nan 0.000 0.423 31 I N 2.814 123.424 120.570 0.066 0.000 2.382 31 I HA 0.233 4.400 4.170 -0.005 0.000 0.286 31 I C 0.284 176.662 176.117 0.436 0.000 1.002 31 I CA -0.631 60.768 61.300 0.164 0.000 1.135 31 I CB 1.048 39.039 38.000 -0.015 0.000 1.288 31 I HN 0.655 nan 8.210 nan 0.000 0.448 32 H N 4.263 123.658 119.070 0.541 0.000 2.703 32 H HA 0.582 5.135 4.556 -0.005 0.000 0.377 32 H C 0.699 176.124 175.328 0.161 0.000 1.392 32 H CA -0.325 55.883 56.048 0.266 0.000 1.458 32 H CB 0.173 30.004 29.762 0.116 0.000 1.529 32 H HN 0.607 nan 8.280 nan 0.000 0.619 33 G N -1.278 107.698 108.800 0.293 0.000 2.508 33 G HA2 0.341 4.298 3.960 -0.005 0.000 0.278 33 G HA3 0.341 4.298 3.960 -0.005 0.000 0.278 33 G C -0.031 174.981 174.900 0.186 0.000 1.389 33 G CA -0.370 44.901 45.100 0.285 0.000 1.050 33 G HN 0.970 nan 8.290 nan 0.000 0.522 34 S N -1.201 114.585 115.700 0.143 0.000 2.711 34 S HA 0.463 4.930 4.470 -0.005 0.000 0.247 34 S C 0.733 175.658 174.600 0.542 0.000 1.079 34 S CA 0.058 58.289 58.200 0.051 0.000 1.050 34 S CB 0.302 63.441 63.200 -0.103 0.000 0.885 34 S HN 0.876 nan 8.310 nan 0.000 0.498 35 G N 2.446 111.448 108.800 0.336 0.000 2.562 35 G HA2 0.555 4.512 3.960 -0.005 0.000 0.275 35 G HA3 0.555 4.512 3.960 -0.005 0.000 0.275 35 G C -2.785 171.977 174.900 -0.231 0.000 1.196 35 G CA -1.898 43.327 45.100 0.208 0.000 0.908 35 G HN 0.287 nan 8.290 nan 0.000 0.524 36 P HA 0.151 nan 4.420 nan 0.000 0.271 36 P C 0.811 177.805 177.300 -0.509 0.000 1.220 36 P CA 1.157 63.596 63.100 -1.101 0.000 0.768 36 P CB 1.074 31.999 31.700 -1.292 0.000 0.848 37 G N 1.744 110.396 108.800 -0.248 0.000 2.179 37 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.260 37 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.260 37 G C 0.170 175.051 174.900 -0.032 0.000 0.977 37 G CA 0.064 45.130 45.100 -0.056 0.000 0.641 37 G HN 0.656 nan 8.290 nan 0.000 0.533 38 V N 1.341 121.208 119.914 -0.078 0.000 2.872 38 V HA 0.593 4.710 4.120 -0.005 0.000 0.307 38 V C 0.707 176.697 176.094 -0.173 0.000 1.072 38 V CA 1.267 63.490 62.300 -0.128 0.000 1.148 38 V CB 1.558 33.296 31.823 -0.141 0.000 0.954 38 V HN 1.758 nan 8.190 nan 0.000 0.490 39 S N 3.986 119.555 115.700 -0.219 0.000 2.625 39 S HA 0.714 5.181 4.470 -0.005 0.000 0.271 39 S C 0.497 175.069 174.600 -0.047 0.000 1.161 39 S CA -0.172 57.947 58.200 -0.135 0.000 0.820 39 S CB 1.326 64.635 63.200 0.181 0.000 1.137 39 S HN 1.494 nan 8.310 nan 0.000 0.470 40 A N 0.646 123.619 122.820 0.255 0.000 1.902 40 A HA -0.001 4.316 4.320 -0.005 0.000 0.217 40 A C 1.847 179.629 177.584 0.330 0.000 1.181 40 A CA 1.918 54.258 52.037 0.505 0.000 0.623 40 A CB -1.444 17.951 19.000 0.658 0.000 0.818 40 A HN 1.083 nan 8.150 nan 0.000 0.443 41 Y N 0.546 120.896 120.300 0.083 0.000 2.163 41 Y HA -0.054 4.493 4.550 -0.005 0.000 0.288 41 Y C 2.688 178.547 175.900 -0.068 0.000 1.136 41 Y CA 1.141 59.172 58.100 -0.116 0.000 1.147 41 Y CB -0.593 37.764 38.460 -0.172 0.000 0.987 41 Y HN 0.309 nan 8.280 nan 0.000 0.509 42 A N 0.216 123.009 122.820 -0.044 0.000 1.908 42 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 42 A C 2.126 179.499 177.584 -0.353 0.000 1.181 42 A CA 2.186 54.112 52.037 -0.185 0.000 0.627 42 A CB -0.988 17.959 19.000 -0.088 0.000 0.818 42 A HN 0.706 nan 8.150 nan 0.000 0.445 43 N N -2.209 116.253 118.700 -0.396 0.000 2.250 43 N HA -0.105 4.632 4.740 -0.005 0.000 0.181 43 N C 0.970 176.006 175.510 -0.790 0.000 1.017 43 N CA 1.095 53.721 53.050 -0.706 0.000 0.866 43 N CB -0.060 37.824 38.487 -1.005 0.000 0.985 43 N HN 0.755 nan 8.380 nan 0.000 0.429 44 W N 1.248 122.443 121.300 -0.175 0.000 3.005 44 W HA 0.244 4.901 4.660 -0.005 0.000 0.374 44 W C 1.607 177.973 176.519 -0.254 0.000 1.076 44 W CA -0.786 56.464 57.345 -0.158 0.000 1.794 44 W CB 0.255 29.694 29.460 -0.035 0.000 1.113 44 W HN -0.011 nan 8.180 nan 0.000 0.584 45 R N 0.923 121.220 120.500 -0.338 0.000 2.139 45 R HA -0.147 4.191 4.340 -0.005 0.000 0.243 45 R C 1.163 177.346 176.300 -0.196 0.000 1.145 45 R CA 1.375 57.170 56.100 -0.507 0.000 0.976 45 R CB -0.917 28.809 30.300 -0.957 0.000 0.866 45 R HN 0.308 nan 8.270 nan 0.000 0.449 46 L N 0.501 121.642 121.223 -0.137 0.000 2.585 46 L HA 0.148 4.485 4.340 -0.005 0.000 0.226 46 L C 1.233 178.134 176.870 0.052 0.000 1.113 46 L CA 0.340 55.145 54.840 -0.059 0.000 0.876 46 L CB 0.330 42.323 42.059 -0.110 0.000 1.072 46 L HN 0.209 nan 8.230 nan 0.000 0.468 47 T N -0.512 114.124 114.554 0.136 0.000 3.021 47 T HA 0.124 4.471 4.350 -0.005 0.000 0.245 47 T C 1.944 176.760 174.700 0.194 0.000 1.028 47 T CA 0.389 62.641 62.100 0.253 0.000 1.139 47 T CB 0.217 69.368 68.868 0.471 0.000 0.884 47 T HN 0.064 nan 8.240 nan 0.000 0.457 48 I N 1.897 122.562 120.570 0.159 0.000 2.151 48 I HA -0.139 4.028 4.170 -0.005 0.000 0.243 48 I C -0.822 175.361 176.117 0.109 0.000 1.080 48 I CA 1.467 62.841 61.300 0.124 0.000 1.339 48 I CB -1.259 36.811 38.000 0.116 0.000 1.039 48 I HN 0.180 nan 8.210 nan 0.000 0.409 49 P HA -0.190 nan 4.420 nan 0.000 0.215 49 P C 1.453 178.795 177.300 0.071 0.000 1.153 49 P CA 1.929 65.069 63.100 0.066 0.000 0.853 49 P CB -0.005 31.726 31.700 0.052 0.000 0.788 50 A N -1.086 121.799 122.820 0.109 0.000 1.854 50 A HA -0.129 4.188 4.320 -0.005 0.000 0.214 50 A C 2.018 179.728 177.584 0.209 0.000 1.192 50 A CA 1.444 53.569 52.037 0.146 0.000 0.611 50 A CB -1.573 17.527 19.000 0.166 0.000 0.832 50 A HN 0.060 nan 8.150 nan 0.000 0.442 51 L N 0.883 122.244 121.223 0.230 0.000 2.093 51 L HA -0.109 4.229 4.340 -0.005 0.000 0.208 51 L C 2.801 179.850 176.870 0.299 0.000 1.085 51 L CA 2.079 57.118 54.840 0.331 0.000 0.755 51 L CB -0.633 41.590 42.059 0.274 0.000 0.904 51 L HN 0.551 nan 8.230 nan 0.000 0.435 52 S N -1.472 114.323 115.700 0.158 0.000 2.537 52 S HA -0.125 4.342 4.470 -0.005 0.000 0.240 52 S C 1.776 176.353 174.600 -0.039 0.000 0.981 52 S CA 0.548 58.801 58.200 0.088 0.000 0.948 52 S CB -0.352 62.885 63.200 0.062 0.000 0.759 52 S HN 0.290 nan 8.310 nan 0.000 0.531 53 K N 0.257 120.558 120.400 -0.165 0.000 2.366 53 K HA 0.189 4.506 4.320 -0.005 0.000 0.198 53 K C 0.267 176.354 176.600 -0.854 0.000 1.044 53 K CA 0.631 56.588 56.287 -0.549 0.000 0.973 53 K CB -0.262 31.761 32.500 -0.795 0.000 0.767 53 K HN 0.613 nan 8.250 nan 0.000 0.475 54 F N -2.081 117.850 119.950 -0.031 0.000 2.880 54 F HA 0.243 4.767 4.527 -0.005 0.000 0.346 54 F C 0.107 175.554 175.800 -0.587 0.000 1.054 54 F CA -0.645 57.191 58.000 -0.272 0.000 1.151 54 F CB 0.482 39.310 39.000 -0.287 0.000 1.066 54 F HN -0.211 nan 8.300 nan 0.000 0.566 55 Y N -0.572 119.829 120.300 0.168 0.000 2.638 55 Y HA 0.495 5.042 4.550 -0.005 0.000 0.339 55 Y C -0.025 175.905 175.900 0.051 0.000 1.084 55 Y CA -1.952 56.211 58.100 0.105 0.000 1.068 55 Y CB 1.135 39.669 38.460 0.123 0.000 1.294 55 Y HN -0.332 nan 8.280 nan 0.000 0.480 56 R N 1.534 122.154 120.500 0.200 0.000 2.202 56 R HA 0.611 4.948 4.340 -0.005 0.000 0.334 56 R C -1.879 174.487 176.300 0.110 0.000 1.036 56 R CA -0.307 55.860 56.100 0.112 0.000 0.878 56 R CB 0.324 30.665 30.300 0.068 0.000 1.067 56 R HN 0.526 nan 8.270 nan 0.000 0.457 57 V N 7.328 127.305 119.914 0.106 0.000 2.370 57 V HA 0.346 4.463 4.120 -0.005 0.000 0.279 57 V C 0.266 176.413 176.094 0.087 0.000 1.029 57 V CA -0.551 61.796 62.300 0.078 0.000 0.870 57 V CB 1.336 33.210 31.823 0.085 0.000 0.984 57 V HN 0.702 nan 8.190 nan 0.000 0.451 58 I N 4.274 124.879 120.570 0.059 0.000 2.362 58 I HA 0.698 4.865 4.170 -0.005 0.000 0.289 58 I C 0.212 176.387 176.117 0.096 0.000 0.994 58 I CA -0.456 60.915 61.300 0.118 0.000 1.158 58 I CB 1.747 39.793 38.000 0.076 0.000 1.315 58 I HN 0.669 nan 8.210 nan 0.000 0.451 59 A N 9.247 132.199 122.820 0.219 0.000 2.483 59 A HA 0.701 5.018 4.320 -0.005 0.000 0.308 59 A C -2.776 175.061 177.584 0.422 0.000 1.291 59 A CA -1.351 50.836 52.037 0.250 0.000 0.774 59 A CB 0.650 19.807 19.000 0.261 0.000 1.134 59 A HN 0.362 nan 8.150 nan 0.000 0.471 60 P HA 0.429 nan 4.420 nan 0.000 0.290 60 P C -1.263 176.315 177.300 0.463 0.000 1.283 60 P CA -0.372 62.950 63.100 0.370 0.000 0.869 60 P CB 1.677 33.473 31.700 0.161 0.000 1.100 61 D N 2.527 123.225 120.400 0.496 0.000 2.295 61 D HA 0.225 4.862 4.640 -0.005 0.000 0.248 61 D C 0.622 177.301 176.300 0.632 0.000 1.154 61 D CA 0.035 54.391 54.000 0.593 0.000 0.857 61 D CB 0.371 41.439 40.800 0.447 0.000 1.117 61 D HN 0.162 nan 8.370 nan 0.000 0.468 62 M N 1.335 121.398 119.600 0.772 0.000 2.245 62 M HA 0.026 4.503 4.480 -0.005 0.000 0.344 62 M C 0.544 177.337 176.300 0.822 0.000 1.170 62 M CA -0.455 55.288 55.300 0.739 0.000 1.135 62 M CB 0.628 33.521 32.600 0.488 0.000 1.574 62 M HN 0.101 nan 8.290 nan 0.000 0.452 63 V N 4.029 124.354 119.914 0.686 0.000 2.584 63 V HA 0.268 4.386 4.120 -0.005 0.000 0.303 63 V C 1.218 177.643 176.094 0.552 0.000 1.035 63 V CA 2.052 64.522 62.300 0.285 0.000 1.172 63 V CB 0.148 31.786 31.823 -0.308 0.000 0.896 63 V HN 1.132 nan 8.190 nan 0.000 0.486 64 G N 4.691 113.595 108.800 0.173 0.000 2.213 64 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.226 64 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.226 64 G C -0.208 174.293 174.900 -0.665 0.000 0.992 64 G CA 0.168 45.102 45.100 -0.277 0.000 0.632 64 G HN 0.812 nan 8.290 nan 0.000 0.511 65 F N -0.113 119.811 119.950 -0.044 0.000 2.611 65 F HA 0.658 5.183 4.527 -0.003 0.000 0.324 65 F C 1.346 176.979 175.800 -0.279 0.000 1.061 65 F CA 0.171 58.068 58.000 -0.171 0.000 0.954 65 F CB 1.295 40.319 39.000 0.039 0.000 1.301 65 F HN 0.868 nan 8.300 nan 0.000 0.482 66 G N 0.798 109.449 108.800 -0.247 0.000 2.614 66 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.303 66 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.303 66 G C 0.012 174.614 174.900 -0.497 0.000 1.270 66 G CA 0.601 45.549 45.100 -0.254 0.000 0.988 66 G HN 0.568 nan 8.290 nan 0.000 0.551 67 F N 2.051 122.103 119.950 0.170 0.000 2.639 67 F HA 0.369 4.893 4.527 -0.005 0.000 0.300 67 F C 1.774 177.643 175.800 0.114 0.000 1.109 67 F CA 0.502 58.602 58.000 0.166 0.000 1.335 67 F CB 0.470 39.587 39.000 0.194 0.000 1.014 67 F HN 0.301 nan 8.300 nan 0.000 0.537 68 T N 0.208 114.884 114.554 0.202 0.000 2.899 68 T HA 0.068 4.415 4.350 -0.005 0.000 0.295 68 T C -0.088 174.652 174.700 0.067 0.000 1.033 68 T CA -0.404 61.805 62.100 0.181 0.000 1.084 68 T CB 0.493 69.510 68.868 0.248 0.000 0.979 68 T HN -0.080 nan 8.240 nan 0.000 0.532 69 D N 1.531 121.956 120.400 0.042 0.000 2.449 69 D HA 0.096 4.733 4.640 -0.005 0.000 0.236 69 D C 0.361 176.605 176.300 -0.092 0.000 1.149 69 D CA 0.534 54.524 54.000 -0.017 0.000 0.878 69 D CB 0.461 41.247 40.800 -0.024 0.000 1.198 69 D HN 0.263 nan 8.370 nan 0.000 0.446 70 R N 2.616 123.065 120.500 -0.085 0.000 2.396 70 R HA 0.294 4.631 4.340 -0.005 0.000 0.292 70 R C -2.189 174.058 176.300 -0.088 0.000 1.240 70 R CA -1.538 54.506 56.100 -0.094 0.000 1.270 70 R CB 0.873 31.131 30.300 -0.070 0.000 1.108 70 R HN 0.259 nan 8.270 nan 0.000 0.573 71 P HA -0.122 nan 4.420 nan 0.000 0.264 71 P C -0.374 176.911 177.300 -0.024 0.000 1.183 71 P CA -0.005 63.041 63.100 -0.090 0.000 0.763 71 P CB 0.589 32.223 31.700 -0.109 0.000 0.807 72 E N 2.963 123.155 120.200 -0.012 0.000 2.415 72 E HA -0.073 4.274 4.350 -0.005 0.000 0.263 72 E C -0.040 176.552 176.600 -0.013 0.000 0.995 72 E CA 0.063 56.458 56.400 -0.008 0.000 0.915 72 E CB -0.463 29.231 29.700 -0.009 0.000 0.951 72 E HN 0.426 nan 8.360 nan 0.000 0.449 73 N N 2.055 120.742 118.700 -0.022 0.000 2.741 73 N HA -0.306 4.431 4.740 -0.005 0.000 0.250 73 N C -1.034 174.411 175.510 -0.109 0.000 1.115 73 N CA 0.187 53.203 53.050 -0.056 0.000 0.724 73 N CB -1.211 37.242 38.487 -0.056 0.000 1.090 73 N HN 0.478 nan 8.380 nan 0.000 0.558 74 Y N 1.978 122.107 120.300 -0.286 0.000 2.511 74 Y HA 0.144 4.691 4.550 -0.005 0.000 0.332 74 Y C 0.638 176.177 175.900 -0.602 0.000 1.177 74 Y CA -0.184 57.620 58.100 -0.493 0.000 1.422 74 Y CB 0.463 38.480 38.460 -0.739 0.000 1.271 74 Y HN 0.083 nan 8.280 nan 0.000 0.550 75 N N 5.109 123.167 118.700 -1.070 0.000 2.645 75 N HA 0.125 4.862 4.740 -0.005 0.000 0.233 75 N C -1.865 173.103 175.510 -0.904 0.000 1.058 75 N CA -0.247 52.346 53.050 -0.761 0.000 0.942 75 N CB -0.288 37.877 38.487 -0.535 0.000 1.210 75 N HN 0.415 nan 8.380 nan 0.000 0.512 76 Y N 1.680 121.669 120.300 -0.518 0.000 2.442 76 Y HA 0.284 4.832 4.550 -0.004 0.000 0.330 76 Y C 1.012 176.510 175.900 -0.671 0.000 1.129 76 Y CA 0.026 57.707 58.100 -0.699 0.000 1.365 76 Y CB 0.712 38.765 38.460 -0.677 0.000 1.233 76 Y HN 0.532 nan 8.280 nan 0.000 0.529 77 S N 1.189 116.514 115.700 -0.625 0.000 2.615 77 S HA 0.267 4.734 4.470 -0.005 0.000 0.268 77 S C 0.308 174.965 174.600 0.094 0.000 1.146 77 S CA -1.139 56.953 58.200 -0.180 0.000 0.818 77 S CB 1.548 64.694 63.200 -0.090 0.000 1.111 77 S HN 0.666 nan 8.310 nan 0.000 0.465 78 K N 0.460 121.081 120.400 0.368 0.000 2.032 78 K HA -0.176 4.141 4.320 -0.005 0.000 0.209 78 K C 0.997 177.801 176.600 0.340 0.000 1.048 78 K CA 2.256 58.832 56.287 0.482 0.000 0.927 78 K CB -0.501 32.214 32.500 0.358 0.000 0.712 78 K HN 0.640 nan 8.250 nan 0.000 0.441 79 D N 0.054 120.576 120.400 0.203 0.000 2.144 79 D HA -0.094 4.543 4.640 -0.005 0.000 0.199 79 D C 1.987 178.375 176.300 0.146 0.000 0.984 79 D CA 1.087 55.183 54.000 0.160 0.000 0.834 79 D CB -0.055 40.802 40.800 0.096 0.000 0.955 79 D HN 0.188 nan 8.370 nan 0.000 0.465 80 S N -0.023 115.708 115.700 0.052 0.000 2.383 80 S HA -0.112 4.355 4.470 -0.005 0.000 0.227 80 S C 1.721 176.434 174.600 0.188 0.000 1.026 80 S CA 0.407 58.611 58.200 0.006 0.000 0.981 80 S CB -0.052 62.997 63.200 -0.252 0.000 0.818 80 S HN 0.390 nan 8.310 nan 0.000 0.472 81 W N 1.423 122.891 121.300 0.279 0.000 2.388 81 W HA 0.028 4.687 4.660 -0.002 0.000 0.294 81 W C 2.179 178.831 176.519 0.222 0.000 1.212 81 W CA 0.164 57.698 57.345 0.315 0.000 1.271 81 W CB -1.116 28.536 29.460 0.320 0.000 1.126 81 W HN 0.115 nan 8.180 nan 0.000 0.535 82 V N 0.600 120.749 119.914 0.391 0.000 2.343 82 V HA -0.274 3.843 4.120 -0.005 0.000 0.247 82 V C 1.983 178.199 176.094 0.203 0.000 1.051 82 V CA 2.109 64.567 62.300 0.262 0.000 1.036 82 V CB -0.820 31.165 31.823 0.271 0.000 0.654 82 V HN -0.034 nan 8.190 nan 0.000 0.451 83 D N -1.129 119.404 120.400 0.222 0.000 2.149 83 D HA -0.196 4.441 4.640 -0.005 0.000 0.198 83 D C 2.012 178.420 176.300 0.181 0.000 0.990 83 D CA 1.568 55.664 54.000 0.160 0.000 0.839 83 D CB -0.327 40.565 40.800 0.153 0.000 0.948 83 D HN 0.624 nan 8.370 nan 0.000 0.460 84 H N 0.279 119.440 119.070 0.151 0.000 2.326 84 H HA -0.037 4.517 4.556 -0.004 0.000 0.301 84 H C 2.376 177.755 175.328 0.084 0.000 1.081 84 H CA 0.701 56.838 56.048 0.147 0.000 1.334 84 H CB 0.070 29.991 29.762 0.266 0.000 1.385 84 H HN 0.062 nan 8.280 nan 0.000 0.504 85 I N 0.843 121.449 120.570 0.061 0.000 2.163 85 I HA -0.296 3.871 4.170 -0.005 0.000 0.243 85 I C 2.272 178.314 176.117 -0.125 0.000 1.085 85 I CA 0.766 62.020 61.300 -0.077 0.000 1.347 85 I CB -0.150 37.839 38.000 -0.019 0.000 1.044 85 I HN 0.347 nan 8.210 nan 0.000 0.408 86 I N 0.912 121.395 120.570 -0.146 0.000 2.315 86 I HA -0.170 3.997 4.170 -0.005 0.000 0.248 86 I C 2.672 178.689 176.117 -0.167 0.000 1.117 86 I CA 1.641 62.785 61.300 -0.260 0.000 1.404 86 I CB -1.914 35.763 38.000 -0.538 0.000 1.071 86 I HN 0.243 nan 8.210 nan 0.000 0.419 87 G N 0.957 109.707 108.800 -0.084 0.000 2.422 87 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.218 87 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.218 87 G C 1.820 176.672 174.900 -0.080 0.000 1.146 87 G CA 0.387 45.464 45.100 -0.037 0.000 0.769 87 G HN 0.341 nan 8.290 nan 0.000 0.547 88 I N 0.265 120.750 120.570 -0.141 0.000 2.202 88 I HA -0.151 4.016 4.170 -0.005 0.000 0.242 88 I C 2.928 178.937 176.117 -0.180 0.000 1.091 88 I CA 0.996 62.172 61.300 -0.206 0.000 1.368 88 I CB -0.185 37.648 38.000 -0.279 0.000 1.058 88 I HN 0.161 nan 8.210 nan 0.000 0.410 89 M N 0.161 119.669 119.600 -0.154 0.000 2.117 89 M HA -0.221 4.256 4.480 -0.005 0.000 0.262 89 M C 1.824 178.058 176.300 -0.111 0.000 1.065 89 M CA 1.699 56.921 55.300 -0.131 0.000 1.114 89 M CB -0.528 31.994 32.600 -0.131 0.000 1.361 89 M HN 0.165 nan 8.290 nan 0.000 0.408 90 D N 0.690 121.026 120.400 -0.106 0.000 2.097 90 D HA -0.112 4.525 4.640 -0.005 0.000 0.195 90 D C 2.011 178.270 176.300 -0.068 0.000 0.989 90 D CA 1.743 55.696 54.000 -0.078 0.000 0.827 90 D CB -0.315 40.446 40.800 -0.066 0.000 0.966 90 D HN 0.343 nan 8.370 nan 0.000 0.456 91 A N 0.245 123.016 122.820 -0.081 0.000 1.978 91 A HA -0.104 4.213 4.320 -0.005 0.000 0.220 91 A C 2.106 179.641 177.584 -0.083 0.000 1.170 91 A CA 0.951 52.941 52.037 -0.078 0.000 0.636 91 A CB -0.520 18.420 19.000 -0.101 0.000 0.810 91 A HN 0.265 nan 8.150 nan 0.000 0.448 92 L N -1.305 119.857 121.223 -0.102 0.000 2.667 92 L HA 0.141 4.478 4.340 -0.005 0.000 0.232 92 L C 0.675 177.515 176.870 -0.051 0.000 1.138 92 L CA 0.002 54.794 54.840 -0.079 0.000 0.921 92 L CB 0.146 42.142 42.059 -0.106 0.000 1.180 92 L HN 0.333 nan 8.230 nan 0.000 0.487 93 E N 1.419 121.588 120.200 -0.051 0.000 2.586 93 E HA -0.230 4.117 4.350 -0.005 0.000 0.259 93 E C -0.243 176.330 176.600 -0.045 0.000 1.107 93 E CA 0.389 56.765 56.400 -0.040 0.000 0.754 93 E CB -0.706 28.979 29.700 -0.026 0.000 1.335 93 E HN 0.222 nan 8.360 nan 0.000 0.411 94 I N 1.617 122.151 120.570 -0.060 0.000 2.281 94 I HA 0.064 4.231 4.170 -0.005 0.000 0.293 94 I C 1.715 177.790 176.117 -0.070 0.000 1.085 94 I CA 0.196 61.456 61.300 -0.067 0.000 1.257 94 I CB 0.564 38.515 38.000 -0.080 0.000 1.430 94 I HN 0.095 nan 8.210 nan 0.000 0.489 95 E N 4.383 124.547 120.200 -0.060 0.000 2.107 95 E HA -0.043 4.304 4.350 -0.005 0.000 0.191 95 E C 0.640 177.205 176.600 -0.058 0.000 0.982 95 E CA 0.854 57.223 56.400 -0.051 0.000 0.809 95 E CB 0.507 30.184 29.700 -0.038 0.000 0.756 95 E HN 0.416 nan 8.360 nan 0.000 0.459 96 K N -0.316 120.035 120.400 -0.081 0.000 2.543 96 K HA 0.587 4.904 4.320 -0.005 0.000 0.255 96 K C -1.978 174.523 176.600 -0.165 0.000 0.934 96 K CA -0.440 55.787 56.287 -0.100 0.000 0.810 96 K CB 2.067 34.513 32.500 -0.090 0.000 1.315 96 K HN 0.033 nan 8.250 nan 0.000 0.433 97 A N 2.444 125.152 122.820 -0.187 0.000 2.594 97 A HA 0.562 4.879 4.320 -0.005 0.000 0.291 97 A C -1.589 175.821 177.584 -0.290 0.000 1.105 97 A CA -0.804 51.063 52.037 -0.283 0.000 0.694 97 A CB 0.881 19.766 19.000 -0.191 0.000 1.291 97 A HN 0.741 nan 8.150 nan 0.000 0.410 98 H N -0.129 118.753 119.070 -0.312 0.000 2.547 98 H HA 0.627 5.180 4.556 -0.005 0.000 0.362 98 H C -0.610 174.571 175.328 -0.245 0.000 1.181 98 H CA 0.003 55.813 56.048 -0.395 0.000 1.376 98 H CB 0.965 30.079 29.762 -1.080 0.000 1.488 98 H HN 0.483 nan 8.280 nan 0.000 0.583 99 I N 1.491 122.099 120.570 0.063 0.000 2.569 99 I HA 0.157 4.324 4.170 -0.005 0.000 0.290 99 I C -0.637 175.571 176.117 0.151 0.000 1.088 99 I CA -0.860 60.475 61.300 0.058 0.000 1.047 99 I CB 2.444 40.470 38.000 0.044 0.000 1.237 99 I HN 0.086 nan 8.210 nan 0.000 0.421 100 V N 4.410 124.376 119.914 0.086 0.000 2.334 100 V HA 0.590 4.707 4.120 -0.005 0.000 0.281 100 V C 0.390 176.554 176.094 0.117 0.000 1.016 100 V CA -0.437 61.933 62.300 0.116 0.000 0.832 100 V CB 1.459 33.286 31.823 0.006 0.000 0.999 100 V HN 0.904 nan 8.190 nan 0.000 0.439 101 G N 2.755 111.664 108.800 0.182 0.000 2.422 101 G HA2 0.424 4.381 3.960 -0.005 0.000 0.317 101 G HA3 0.424 4.381 3.960 -0.005 0.000 0.317 101 G C -0.592 174.458 174.900 0.251 0.000 1.210 101 G CA -0.560 44.653 45.100 0.188 0.000 0.930 101 G HN 0.589 nan 8.290 nan 0.000 0.468 102 N N 1.994 120.891 118.700 0.328 0.000 2.439 102 N HA 0.496 5.233 4.740 -0.005 0.000 0.249 102 N C 1.006 176.581 175.510 0.108 0.000 1.003 102 N CA 0.831 53.997 53.050 0.194 0.000 0.942 102 N CB 1.030 39.569 38.487 0.088 0.000 1.115 102 N HN 1.006 nan 8.380 nan 0.000 0.505 103 A N 3.903 126.761 122.820 0.063 0.000 5.093 103 A HA -0.383 3.934 4.320 -0.005 0.000 0.329 103 A C 1.536 179.247 177.584 0.212 0.000 1.836 103 A CA 1.760 53.876 52.037 0.132 0.000 0.707 103 A CB -2.044 17.049 19.000 0.154 0.000 1.389 103 A HN 0.827 nan 8.150 nan 0.000 0.383 104 F N 1.885 121.899 119.950 0.107 0.000 2.087 104 F HA -0.006 4.518 4.527 -0.005 0.000 0.299 104 F C 2.297 178.109 175.800 0.019 0.000 1.100 104 F CA 2.999 61.050 58.000 0.085 0.000 1.226 104 F CB -0.959 38.064 39.000 0.039 0.000 0.983 104 F HN 0.685 nan 8.300 nan 0.000 0.479 105 G N -0.632 108.115 108.800 -0.089 0.000 2.448 105 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.219 105 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.219 105 G C 1.855 176.700 174.900 -0.092 0.000 1.127 105 G CA 0.583 45.553 45.100 -0.217 0.000 0.766 105 G HN 0.677 nan 8.290 nan 0.000 0.552 106 G N 0.668 109.477 108.800 0.015 0.000 2.421 106 G HA2 0.120 4.077 3.960 -0.005 0.000 0.217 106 G HA3 0.120 4.077 3.960 -0.005 0.000 0.217 106 G C 1.701 176.624 174.900 0.040 0.000 1.143 106 G CA 1.191 46.325 45.100 0.058 0.000 0.784 106 G HN 0.499 nan 8.290 nan 0.000 0.541 107 G N 0.987 109.800 108.800 0.022 0.000 2.402 107 G HA2 -0.116 3.842 3.960 -0.005 0.000 0.216 107 G HA3 -0.116 3.842 3.960 -0.005 0.000 0.216 107 G C 1.762 176.663 174.900 0.003 0.000 1.162 107 G CA 0.584 45.715 45.100 0.052 0.000 0.777 107 G HN 0.406 nan 8.290 nan 0.000 0.539 108 L N 0.587 121.729 121.223 -0.134 0.000 2.141 108 L HA -0.017 4.320 4.340 -0.005 0.000 0.209 108 L C 3.373 180.239 176.870 -0.007 0.000 1.094 108 L CA 0.858 55.637 54.840 -0.102 0.000 0.763 108 L CB -0.434 41.452 42.059 -0.289 0.000 0.908 108 L HN 0.312 nan 8.230 nan 0.000 0.437 109 A N 0.628 123.443 122.820 -0.008 0.000 1.877 109 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 109 A C 2.213 179.838 177.584 0.068 0.000 1.186 109 A CA 1.426 53.486 52.037 0.038 0.000 0.620 109 A CB -0.588 18.444 19.000 0.054 0.000 0.822 109 A HN 0.312 nan 8.150 nan 0.000 0.443 110 I N -0.200 120.413 120.570 0.072 0.000 2.179 110 I HA -0.297 3.871 4.170 -0.005 0.000 0.242 110 I C 2.961 179.132 176.117 0.091 0.000 1.088 110 I CA 1.143 62.493 61.300 0.084 0.000 1.357 110 I CB -0.321 37.731 38.000 0.087 0.000 1.051 110 I HN 0.362 nan 8.210 nan 0.000 0.409 111 A N 0.116 122.994 122.820 0.097 0.000 1.933 111 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 111 A C 2.361 180.028 177.584 0.139 0.000 1.175 111 A CA 2.322 54.429 52.037 0.116 0.000 0.628 111 A CB -0.981 18.101 19.000 0.136 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 T N 0.150 114.790 114.554 0.144 0.000 2.777 112 T HA 0.049 4.396 4.350 -0.005 0.000 0.266 112 T C 2.188 177.003 174.700 0.192 0.000 1.040 112 T CA 1.343 63.561 62.100 0.197 0.000 1.141 112 T CB -0.357 68.588 68.868 0.128 0.000 0.868 112 T HN 0.572 nan 8.240 nan 0.000 0.444 113 A N 0.872 123.769 122.820 0.128 0.000 2.015 113 A HA 0.101 4.418 4.320 -0.005 0.000 0.219 113 A C 2.216 179.853 177.584 0.087 0.000 1.163 113 A CA 0.976 53.077 52.037 0.107 0.000 0.646 113 A CB -0.647 18.408 19.000 0.091 0.000 0.806 113 A HN 0.468 nan 8.150 nan 0.000 0.448 114 L N -1.683 119.587 121.223 0.078 0.000 2.162 114 L HA -0.027 4.310 4.340 -0.005 0.000 0.205 114 L C 2.771 179.638 176.870 -0.004 0.000 1.086 114 L CA 0.934 55.799 54.840 0.043 0.000 0.778 114 L CB -0.289 41.798 42.059 0.047 0.000 0.928 114 L HN 0.293 nan 8.230 nan 0.000 0.446 115 R N -1.232 119.258 120.500 -0.016 0.000 2.173 115 R HA -0.003 4.334 4.340 -0.005 0.000 0.208 115 R C 0.029 176.039 176.300 -0.485 0.000 1.035 115 R CA 0.702 56.665 56.100 -0.229 0.000 1.004 115 R CB 0.280 30.445 30.300 -0.224 0.000 0.917 115 R HN 0.222 nan 8.270 nan 0.000 0.462 116 Y N -0.597 119.722 120.300 0.031 0.000 2.473 116 Y HA 0.203 4.750 4.550 -0.005 0.000 0.345 116 Y C 1.123 177.034 175.900 0.019 0.000 0.932 116 Y CA -0.479 57.635 58.100 0.023 0.000 1.124 116 Y CB 1.049 39.522 38.460 0.021 0.000 1.162 116 Y HN -0.109 nan 8.280 nan 0.000 0.629 117 S N 1.054 116.809 115.700 0.091 0.000 2.387 117 S HA -0.234 4.234 4.470 -0.005 0.000 0.230 117 S C 2.204 176.846 174.600 0.070 0.000 1.035 117 S CA 2.261 60.503 58.200 0.071 0.000 1.014 117 S CB 0.070 63.294 63.200 0.039 0.000 0.836 117 S HN 0.750 nan 8.310 nan 0.000 0.466 118 E N 0.657 120.900 120.200 0.072 0.000 2.338 118 E HA -0.114 4.233 4.350 -0.005 0.000 0.197 118 E C 1.460 178.088 176.600 0.047 0.000 1.007 118 E CA 0.664 57.096 56.400 0.054 0.000 0.849 118 E CB -0.349 29.381 29.700 0.051 0.000 0.774 118 E HN 0.440 nan 8.360 nan 0.000 0.506 119 R N 0.695 121.239 120.500 0.074 0.000 2.280 119 R HA 0.244 4.581 4.340 -0.005 0.000 0.195 119 R C 0.274 176.576 176.300 0.003 0.000 0.935 119 R CA 0.069 56.188 56.100 0.031 0.000 1.033 119 R CB 0.427 30.745 30.300 0.031 0.000 0.964 119 R HN 0.026 nan 8.270 nan 0.000 0.489 120 V N 1.526 121.458 119.914 0.029 0.000 2.459 120 V HA 0.159 4.276 4.120 -0.005 0.000 0.295 120 V C 0.491 176.600 176.094 0.024 0.000 1.029 120 V CA -0.674 61.640 62.300 0.023 0.000 0.874 120 V CB 2.469 34.329 31.823 0.061 0.000 0.985 120 V HN -0.025 nan 8.190 nan 0.000 0.438 121 D N 3.236 123.643 120.400 0.012 0.000 2.556 121 D HA 0.234 4.871 4.640 -0.005 0.000 0.260 121 D C 0.638 177.034 176.300 0.159 0.000 1.329 121 D CA 0.077 54.111 54.000 0.057 0.000 1.088 121 D CB 0.739 41.516 40.800 -0.038 0.000 0.925 121 D HN 0.430 nan 8.370 nan 0.000 0.247 122 R N -0.117 120.575 120.500 0.321 0.000 2.500 122 R HA 0.557 4.894 4.340 -0.005 0.000 0.277 122 R C -0.181 176.310 176.300 0.319 0.000 1.026 122 R CA -0.314 55.915 56.100 0.214 0.000 1.058 122 R CB 1.727 31.950 30.300 -0.129 0.000 1.078 122 R HN 0.334 nan 8.270 nan 0.000 0.509 123 M N 1.302 121.141 119.600 0.398 0.000 2.464 123 M HA 0.391 4.868 4.480 -0.005 0.000 0.308 123 M C -1.194 175.295 176.300 0.316 0.000 1.127 123 M CA -1.008 54.489 55.300 0.328 0.000 0.913 123 M CB 2.743 35.461 32.600 0.196 0.000 1.689 123 M HN 0.212 nan 8.290 nan 0.000 0.445 124 V N 4.363 124.412 119.914 0.226 0.000 2.444 124 V HA 0.523 4.640 4.120 -0.005 0.000 0.294 124 V C -0.784 175.373 176.094 0.104 0.000 1.022 124 V CA -0.594 61.742 62.300 0.059 0.000 0.850 124 V CB 1.906 33.733 31.823 0.007 0.000 0.992 124 V HN 0.685 nan 8.190 nan 0.000 0.426 125 L N 6.085 127.348 121.223 0.066 0.000 2.319 125 L HA 0.637 4.974 4.340 -0.005 0.000 0.281 125 L C -0.496 176.437 176.870 0.105 0.000 1.005 125 L CA -0.366 54.532 54.840 0.097 0.000 0.828 125 L CB 1.576 43.681 42.059 0.078 0.000 1.227 125 L HN 0.534 nan 8.230 nan 0.000 0.415 126 M N 2.266 121.945 119.600 0.132 0.000 2.149 126 M HA 0.394 4.871 4.480 -0.005 0.000 0.342 126 M C 1.047 177.320 176.300 -0.045 0.000 1.068 126 M CA -0.395 54.958 55.300 0.088 0.000 0.991 126 M CB 1.717 34.409 32.600 0.152 0.000 1.596 126 M HN 0.756 nan 8.290 nan 0.000 0.439 127 G N 2.462 111.149 108.800 -0.189 0.000 2.449 127 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.304 127 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.304 127 G C 0.266 175.148 174.900 -0.030 0.000 0.962 127 G CA 0.437 45.313 45.100 -0.374 0.000 0.943 127 G HN 1.044 nan 8.290 nan 0.000 0.514 128 A N -0.505 122.349 122.820 0.056 0.000 2.445 128 A HA 0.782 5.099 4.320 -0.005 0.000 0.242 128 A C 1.043 178.722 177.584 0.158 0.000 1.075 128 A CA 0.751 52.854 52.037 0.110 0.000 0.777 128 A CB 0.539 19.604 19.000 0.109 0.000 1.013 128 A HN 2.040 nan 8.150 nan 0.000 0.493 129 A N 0.512 123.457 122.820 0.209 0.000 2.259 129 A HA 0.689 5.006 4.320 -0.005 0.000 0.278 129 A C 1.287 179.012 177.584 0.236 0.000 1.107 129 A CA 0.388 52.613 52.037 0.313 0.000 0.828 129 A CB 0.265 19.464 19.000 0.332 0.000 1.111 129 A HN 2.523 nan 8.150 nan 0.000 0.498 130 G N -1.854 107.095 108.800 0.248 0.000 2.901 130 G HA2 0.107 4.064 3.960 -0.005 0.000 0.194 130 G HA3 0.107 4.064 3.960 -0.005 0.000 0.194 130 G C 0.367 175.370 174.900 0.173 0.000 1.020 130 G CA 0.866 46.074 45.100 0.181 0.000 0.787 130 G HN 1.967 nan 8.290 nan 0.000 0.477 131 T N -1.087 113.600 114.554 0.222 0.000 2.924 131 T HA 0.734 5.081 4.350 -0.005 0.000 0.291 131 T C -0.340 174.489 174.700 0.215 0.000 1.045 131 T CA -0.708 61.506 62.100 0.191 0.000 1.015 131 T CB 2.199 71.173 68.868 0.176 0.000 1.103 131 T HN 0.321 nan 8.240 nan 0.000 0.496 132 R N 1.432 122.005 120.500 0.122 0.000 2.248 132 R HA 0.519 4.856 4.340 -0.005 0.000 0.328 132 R C -0.747 175.610 176.300 0.095 0.000 1.067 132 R CA -0.421 55.694 56.100 0.026 0.000 0.924 132 R CB 0.084 30.386 30.300 0.003 0.000 1.013 132 R HN 0.690 nan 8.270 nan 0.000 0.454 133 F N -1.089 118.876 119.950 0.025 0.000 2.588 133 F HA 0.423 4.947 4.527 -0.004 0.000 0.314 133 F C -0.510 175.288 175.800 -0.003 0.000 1.069 133 F CA -1.726 56.276 58.000 0.003 0.000 0.931 133 F CB 0.948 39.944 39.000 -0.007 0.000 1.260 133 F HN 0.172 nan 8.300 nan 0.000 0.465 134 D N 2.078 122.568 120.400 0.150 0.000 2.425 134 D HA 0.089 4.726 4.640 -0.005 0.000 0.247 134 D C -0.012 176.346 176.300 0.097 0.000 1.147 134 D CA 0.069 54.099 54.000 0.049 0.000 0.879 134 D CB 2.026 42.859 40.800 0.055 0.000 1.179 134 D HN 0.599 nan 8.370 nan 0.000 0.456 135 V N 3.361 123.259 119.914 -0.025 0.000 2.644 135 V HA 0.004 4.121 4.120 -0.005 0.000 0.305 135 V C 0.529 176.655 176.094 0.054 0.000 1.053 135 V CA 0.450 62.752 62.300 0.003 0.000 1.186 135 V CB 0.392 32.206 31.823 -0.014 0.000 0.895 135 V HN 0.747 nan 8.190 nan 0.000 0.490 136 T N 2.725 117.314 114.554 0.058 0.000 2.927 136 T HA 0.377 4.724 4.350 -0.005 0.000 0.281 136 T C 0.811 175.497 174.700 -0.023 0.000 0.998 136 T CA 0.037 62.140 62.100 0.006 0.000 1.019 136 T CB 1.482 70.325 68.868 -0.041 0.000 1.061 136 T HN 0.730 nan 8.240 nan 0.000 0.518 137 E N 1.285 121.472 120.200 -0.023 0.000 2.150 137 E HA 0.027 4.374 4.350 -0.005 0.000 0.193 137 E C 2.145 178.727 176.600 -0.030 0.000 0.985 137 E CA 1.849 58.241 56.400 -0.012 0.000 0.814 137 E CB -1.070 28.626 29.700 -0.007 0.000 0.752 137 E HN 0.872 nan 8.360 nan 0.000 0.466 138 G N 0.777 109.531 108.800 -0.076 0.000 2.421 138 G HA2 -0.239 3.719 3.960 -0.005 0.000 0.216 138 G HA3 -0.239 3.719 3.960 -0.005 0.000 0.216 138 G C 1.492 176.306 174.900 -0.144 0.000 1.171 138 G CA 0.934 45.966 45.100 -0.114 0.000 0.775 138 G HN 0.377 nan 8.290 nan 0.000 0.543 139 L N 1.119 122.215 121.223 -0.211 0.000 2.093 139 L HA 0.077 4.414 4.340 -0.005 0.000 0.208 139 L C 2.213 178.966 176.870 -0.196 0.000 1.085 139 L CA 2.066 56.699 54.840 -0.345 0.000 0.755 139 L CB -0.799 41.001 42.059 -0.433 0.000 0.904 139 L HN 0.236 nan 8.230 nan 0.000 0.435 140 N N -0.403 118.270 118.700 -0.044 0.000 2.223 140 N HA -0.121 4.616 4.740 -0.005 0.000 0.185 140 N C 1.748 177.349 175.510 0.153 0.000 1.016 140 N CA 1.333 54.440 53.050 0.095 0.000 0.863 140 N CB -0.103 38.436 38.487 0.087 0.000 0.983 140 N HN 0.494 nan 8.380 nan 0.000 0.429 141 A N -0.398 122.486 122.820 0.106 0.000 1.897 141 A HA -0.003 4.314 4.320 -0.005 0.000 0.215 141 A C 2.350 180.086 177.584 0.253 0.000 1.181 141 A CA 1.177 53.309 52.037 0.159 0.000 0.620 141 A CB -0.701 18.362 19.000 0.106 0.000 0.821 141 A HN 0.141 nan 8.150 nan 0.000 0.443 142 V N -1.786 118.252 119.914 0.207 0.000 2.261 142 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 142 V C 2.332 178.798 176.094 0.620 0.000 1.047 142 V CA 1.713 64.206 62.300 0.321 0.000 1.015 142 V CB -0.915 31.027 31.823 0.197 0.000 0.642 142 V HN 0.785 nan 8.190 nan 0.000 0.446 143 W N 0.621 122.124 121.300 0.338 0.000 2.519 143 W HA 0.125 4.783 4.660 -0.003 0.000 0.266 143 W C 2.239 178.911 176.519 0.254 0.000 1.253 143 W CA 0.961 58.485 57.345 0.298 0.000 1.274 143 W CB -1.081 28.462 29.460 0.139 0.000 1.114 143 W HN 0.349 nan 8.180 nan 0.000 0.596 144 G N -1.599 107.495 108.800 0.490 0.000 3.233 144 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.227 144 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.227 144 G C -0.135 174.993 174.900 0.381 0.000 1.175 144 G CA -0.471 44.840 45.100 0.351 0.000 0.781 144 G HN 0.096 nan 8.290 nan 0.000 0.542 145 Y N 3.094 123.633 120.300 0.399 0.000 2.811 145 Y HA 0.285 4.832 4.550 -0.005 0.000 0.334 145 Y C 0.621 176.693 175.900 0.287 0.000 1.247 145 Y CA 0.300 58.598 58.100 0.330 0.000 1.526 145 Y CB 0.644 39.312 38.460 0.346 0.000 1.284 145 Y HN 0.069 nan 8.280 nan 0.000 0.586 146 T N 5.326 119.598 114.554 -0.470 0.000 2.876 146 T HA 0.515 4.862 4.350 -0.005 0.000 0.289 146 T C -2.998 171.143 174.700 -0.931 0.000 1.014 146 T CA -2.594 59.253 62.100 -0.422 0.000 0.986 146 T CB 1.829 70.606 68.868 -0.152 0.000 1.021 146 T HN 0.395 nan 8.240 nan 0.000 0.458 147 P HA 0.341 nan 4.420 nan 0.000 0.264 147 P C -0.504 176.833 177.300 0.061 0.000 1.193 147 P CA 0.365 63.356 63.100 -0.182 0.000 0.763 147 P CB 0.420 32.188 31.700 0.113 0.000 0.810 148 S N 1.946 117.753 115.700 0.178 0.000 2.678 148 S HA 0.151 4.618 4.470 -0.005 0.000 0.290 148 S C 0.711 175.199 174.600 -0.186 0.000 1.047 148 S CA -0.787 57.334 58.200 -0.133 0.000 0.851 148 S CB -0.196 62.943 63.200 -0.102 0.000 1.058 148 S HN 0.335 nan 8.310 nan 0.000 0.451 149 I N -0.747 119.527 120.570 -0.495 0.000 2.361 149 I HA 0.035 4.202 4.170 -0.005 0.000 0.251 149 I C 2.132 178.212 176.117 -0.063 0.000 1.133 149 I CA 1.933 63.077 61.300 -0.260 0.000 1.413 149 I CB -0.474 37.354 38.000 -0.288 0.000 1.073 149 I HN 0.814 nan 8.210 nan 0.000 0.424 150 E N 2.171 122.330 120.200 -0.068 0.000 2.107 150 E HA -0.182 4.165 4.350 -0.005 0.000 0.191 150 E C 1.938 178.563 176.600 0.042 0.000 0.982 150 E CA 1.464 57.855 56.400 -0.015 0.000 0.809 150 E CB -0.131 29.552 29.700 -0.028 0.000 0.756 150 E HN 0.458 nan 8.360 nan 0.000 0.459 151 N N -0.162 118.581 118.700 0.071 0.000 2.188 151 N HA -0.131 4.606 4.740 -0.005 0.000 0.184 151 N C 1.550 177.238 175.510 0.296 0.000 1.018 151 N CA 1.326 54.472 53.050 0.160 0.000 0.858 151 N CB -0.296 38.244 38.487 0.089 0.000 0.989 151 N HN 0.258 nan 8.380 nan 0.000 0.426 152 M N 1.091 120.892 119.600 0.335 0.000 2.200 152 M HA 0.004 4.481 4.480 -0.005 0.000 0.265 152 M C 1.956 178.309 176.300 0.087 0.000 1.066 152 M CA 1.257 56.694 55.300 0.228 0.000 1.127 152 M CB -0.204 32.531 32.600 0.226 0.000 1.379 152 M HN 0.003 nan 8.290 nan 0.000 0.420 153 R N -0.347 120.197 120.500 0.074 0.000 2.081 153 R HA -0.206 4.131 4.340 -0.005 0.000 0.235 153 R C 2.059 178.375 176.300 0.026 0.000 1.131 153 R CA 2.038 58.160 56.100 0.037 0.000 0.960 153 R CB -0.577 29.737 30.300 0.023 0.000 0.856 153 R HN 0.559 nan 8.270 nan 0.000 0.436 154 N N 0.360 119.087 118.700 0.045 0.000 2.120 154 N HA -0.139 4.598 4.740 -0.005 0.000 0.188 154 N C 1.781 177.311 175.510 0.034 0.000 1.024 154 N CA 1.496 54.569 53.050 0.038 0.000 0.852 154 N CB -0.148 38.374 38.487 0.059 0.000 1.003 154 N HN 0.260 nan 8.380 nan 0.000 0.424 155 L N 0.002 121.258 121.223 0.056 0.000 2.046 155 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 155 L C 2.222 179.068 176.870 -0.041 0.000 1.077 155 L CA 0.813 55.678 54.840 0.043 0.000 0.747 155 L CB -0.524 41.535 42.059 0.000 0.000 0.896 155 L HN 0.278 nan 8.230 nan 0.000 0.432 156 L N -0.484 120.676 121.223 -0.106 0.000 2.083 156 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 156 L C 2.232 178.954 176.870 -0.247 0.000 1.083 156 L CA 1.076 55.797 54.840 -0.199 0.000 0.752 156 L CB -0.629 41.427 42.059 -0.004 0.000 0.899 156 L HN 0.290 nan 8.230 nan 0.000 0.433 157 D N 0.275 120.608 120.400 -0.112 0.000 2.144 157 D HA -0.138 4.499 4.640 -0.005 0.000 0.199 157 D C 2.271 178.498 176.300 -0.121 0.000 0.984 157 D CA 1.205 55.141 54.000 -0.106 0.000 0.834 157 D CB -0.017 40.751 40.800 -0.055 0.000 0.955 157 D HN 0.338 nan 8.370 nan 0.000 0.465 158 I N -0.099 120.428 120.570 -0.071 0.000 2.394 158 I HA -0.242 3.926 4.170 -0.005 0.000 0.251 158 I C 1.930 177.963 176.117 -0.140 0.000 1.136 158 I CA 0.669 61.927 61.300 -0.070 0.000 1.425 158 I CB -0.091 37.903 38.000 -0.011 0.000 1.079 158 I HN -0.112 nan 8.210 nan 0.000 0.425 159 F N 1.039 120.702 119.950 -0.480 0.000 2.234 159 F HA 0.131 4.655 4.527 -0.005 0.000 0.296 159 F C 1.660 177.016 175.800 -0.741 0.000 1.089 159 F CA 0.248 57.826 58.000 -0.703 0.000 1.343 159 F CB -0.438 37.791 39.000 -1.284 0.000 1.040 159 F HN -0.114 nan 8.300 nan 0.000 0.498 160 A N -1.356 121.133 122.820 -0.552 0.000 2.302 160 A HA 0.280 4.598 4.320 -0.005 0.000 0.285 160 A C 0.353 177.914 177.584 -0.039 0.000 1.105 160 A CA -0.411 51.470 52.037 -0.261 0.000 0.816 160 A CB 0.111 18.995 19.000 -0.194 0.000 1.067 160 A HN 0.405 nan 8.150 nan 0.000 0.489 161 Y N 1.089 121.380 120.300 -0.015 0.000 2.301 161 Y HA 0.115 4.662 4.550 -0.005 0.000 0.295 161 Y C 0.607 176.515 175.900 0.012 0.000 1.126 161 Y CA 1.363 59.462 58.100 -0.002 0.000 1.154 161 Y CB 0.206 38.680 38.460 0.023 0.000 1.075 161 Y HN 0.585 nan 8.280 nan 0.000 0.534 162 D N 0.816 121.171 120.400 -0.074 0.000 2.456 162 D HA 0.163 4.800 4.640 -0.005 0.000 0.219 162 D C 0.669 176.944 176.300 -0.041 0.000 1.126 162 D CA -0.108 53.810 54.000 -0.136 0.000 0.890 162 D CB 0.390 41.228 40.800 0.063 0.000 1.025 162 D HN 0.252 nan 8.370 nan 0.000 0.511 163 R N 1.466 121.905 120.500 -0.102 0.000 2.293 163 R HA -0.101 4.236 4.340 -0.005 0.000 0.219 163 R C 1.916 178.215 176.300 -0.003 0.000 1.091 163 R CA 1.060 57.134 56.100 -0.044 0.000 1.004 163 R CB -0.106 30.150 30.300 -0.072 0.000 0.865 163 R HN 0.482 nan 8.270 nan 0.000 0.469 164 S N 0.611 116.307 115.700 -0.007 0.000 2.469 164 S HA -0.062 4.405 4.470 -0.005 0.000 0.238 164 S C 1.846 176.467 174.600 0.035 0.000 0.998 164 S CA 0.742 58.947 58.200 0.008 0.000 0.957 164 S CB -0.213 62.988 63.200 0.002 0.000 0.764 164 S HN 0.289 nan 8.310 nan 0.000 0.514 165 L N 1.193 122.459 121.223 0.071 0.000 2.395 165 L HA 0.182 4.520 4.340 -0.005 0.000 0.218 165 L C 0.240 177.182 176.870 0.120 0.000 1.130 165 L CA 0.100 54.999 54.840 0.098 0.000 0.826 165 L CB -0.260 41.898 42.059 0.165 0.000 0.941 165 L HN 0.198 nan 8.230 nan 0.000 0.451 166 V N 1.267 121.254 119.914 0.121 0.000 2.338 166 V HA 0.098 4.215 4.120 -0.005 0.000 0.255 166 V C 0.668 176.797 176.094 0.057 0.000 1.082 166 V CA -0.264 62.105 62.300 0.114 0.000 0.951 166 V CB 0.169 32.043 31.823 0.085 0.000 1.102 166 V HN 0.324 nan 8.190 nan 0.000 0.489 167 T N -0.192 114.390 114.554 0.047 0.000 2.944 167 T HA 0.308 4.655 4.350 -0.005 0.000 0.284 167 T C 0.815 175.528 174.700 0.022 0.000 1.010 167 T CA -0.764 61.350 62.100 0.025 0.000 1.025 167 T CB 1.682 70.559 68.868 0.015 0.000 1.079 167 T HN 0.423 nan 8.240 nan 0.000 0.516 168 D N 0.107 120.514 120.400 0.012 0.000 2.144 168 D HA -0.132 4.505 4.640 -0.005 0.000 0.199 168 D C 1.745 178.053 176.300 0.013 0.000 0.984 168 D CA 1.359 55.364 54.000 0.008 0.000 0.834 168 D CB -0.042 40.758 40.800 0.001 0.000 0.955 168 D HN 0.871 nan 8.370 nan 0.000 0.465 169 E N 0.192 120.399 120.200 0.012 0.000 2.077 169 E HA -0.176 4.171 4.350 -0.005 0.000 0.193 169 E C 2.170 178.781 176.600 0.018 0.000 0.989 169 E CA 0.464 56.872 56.400 0.014 0.000 0.800 169 E CB -0.032 29.672 29.700 0.006 0.000 0.746 169 E HN 0.058 nan 8.360 nan 0.000 0.452 170 L N 0.876 122.108 121.223 0.016 0.000 2.046 170 L HA -0.068 4.269 4.340 -0.005 0.000 0.208 170 L C 2.285 179.176 176.870 0.034 0.000 1.077 170 L CA 2.181 57.030 54.840 0.015 0.000 0.747 170 L CB -0.785 41.286 42.059 0.020 0.000 0.896 170 L HN 0.183 nan 8.230 nan 0.000 0.432 171 A N -0.451 122.395 122.820 0.044 0.000 1.902 171 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 171 A C 2.554 180.193 177.584 0.091 0.000 1.181 171 A CA 1.839 53.911 52.037 0.058 0.000 0.623 171 A CB -0.669 18.356 19.000 0.041 0.000 0.818 171 A HN 0.507 nan 8.150 nan 0.000 0.443 172 R N -0.377 120.167 120.500 0.073 0.000 2.073 172 R HA -0.059 4.278 4.340 -0.005 0.000 0.234 172 R C 1.998 178.382 176.300 0.140 0.000 1.134 172 R CA 1.549 57.717 56.100 0.113 0.000 0.952 172 R CB -0.385 29.953 30.300 0.064 0.000 0.850 172 R HN 0.527 nan 8.270 nan 0.000 0.433 173 L N 0.342 121.607 121.223 0.071 0.000 2.056 173 L HA -0.146 4.192 4.340 -0.005 0.000 0.207 173 L C 2.597 179.480 176.870 0.020 0.000 1.078 173 L CA 1.029 55.892 54.840 0.039 0.000 0.749 173 L CB -0.321 41.747 42.059 0.014 0.000 0.901 173 L HN 0.122 nan 8.230 nan 0.000 0.433 174 R N -0.830 119.684 120.500 0.023 0.000 2.115 174 R HA -0.145 4.192 4.340 -0.005 0.000 0.226 174 R C 2.007 178.306 176.300 -0.001 0.000 1.100 174 R CA 0.969 57.056 56.100 -0.023 0.000 0.980 174 R CB -1.037 29.234 30.300 -0.049 0.000 0.875 174 R HN 0.380 nan 8.270 nan 0.000 0.445 175 Y N 2.231 122.521 120.300 -0.017 0.000 2.145 175 Y HA -0.157 4.390 4.550 -0.005 0.000 0.286 175 Y C 1.816 177.719 175.900 0.006 0.000 1.145 175 Y CA 1.597 59.722 58.100 0.041 0.000 1.148 175 Y CB -0.151 38.345 38.460 0.060 0.000 0.981 175 Y HN 0.086 nan 8.280 nan 0.000 0.507 176 E N 0.179 120.277 120.200 -0.169 0.000 2.118 176 E HA -0.213 4.134 4.350 -0.005 0.000 0.195 176 E C 2.350 178.771 176.600 -0.297 0.000 0.992 176 E CA 1.025 57.260 56.400 -0.275 0.000 0.804 176 E CB -0.332 29.322 29.700 -0.076 0.000 0.741 176 E HN 0.610 nan 8.360 nan 0.000 0.458 177 A N 1.336 124.023 122.820 -0.222 0.000 1.930 177 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 177 A C 2.296 179.640 177.584 -0.401 0.000 1.175 177 A CA 1.756 53.622 52.037 -0.285 0.000 0.627 177 A CB -0.528 18.382 19.000 -0.150 0.000 0.815 177 A HN 0.327 nan 8.150 nan 0.000 0.443 178 S N 0.345 115.883 115.700 -0.269 0.000 2.453 178 S HA -0.052 4.415 4.470 -0.005 0.000 0.231 178 S C 1.449 175.960 174.600 -0.150 0.000 1.005 178 S CA 1.036 59.140 58.200 -0.159 0.000 0.949 178 S CB -0.723 62.448 63.200 -0.049 0.000 0.774 178 S HN 0.877 nan 8.310 nan 0.000 0.510 179 I N -1.331 119.048 120.570 -0.318 0.000 3.904 179 I HA 0.310 4.477 4.170 -0.005 0.000 0.333 179 I C 0.097 176.065 176.117 -0.248 0.000 1.361 179 I CA -0.781 60.367 61.300 -0.253 0.000 1.116 179 I CB -0.326 37.458 38.000 -0.361 0.000 1.028 179 I HN 0.093 nan 8.210 nan 0.000 0.398 180 Q N 2.596 122.128 119.800 -0.446 0.000 2.432 180 Q HA 0.209 4.546 4.340 -0.005 0.000 0.264 180 Q C -2.135 173.788 176.000 -0.128 0.000 1.035 180 Q CA -1.742 53.781 55.803 -0.467 0.000 0.908 180 Q CB -0.317 27.756 28.738 -1.108 0.000 1.280 180 Q HN 0.124 nan 8.270 nan 0.000 0.455 181 P HA -0.157 nan 4.420 nan 0.000 0.255 181 P C 0.516 177.946 177.300 0.218 0.000 1.161 181 P CA 1.663 64.822 63.100 0.100 0.000 0.768 181 P CB 0.008 31.762 31.700 0.090 0.000 0.746 182 G N 2.324 111.214 108.800 0.150 0.000 2.245 182 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.264 182 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.264 182 G C 0.946 175.916 174.900 0.116 0.000 0.985 182 G CA 0.107 45.274 45.100 0.112 0.000 0.625 182 G HN 0.373 nan 8.290 nan 0.000 0.536 183 F N 0.787 120.690 119.950 -0.078 0.000 2.051 183 F HA 0.001 4.525 4.527 -0.005 0.000 0.296 183 F C 2.833 178.618 175.800 -0.025 0.000 1.122 183 F CA 2.267 60.209 58.000 -0.096 0.000 1.201 183 F CB -0.754 38.162 39.000 -0.139 0.000 0.978 183 F HN 0.317 nan 8.300 nan 0.000 0.472 184 Q N 0.562 120.495 119.800 0.221 0.000 2.167 184 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 184 Q C 1.761 177.852 176.000 0.152 0.000 0.970 184 Q CA 1.591 57.525 55.803 0.218 0.000 0.855 184 Q CB -0.224 28.618 28.738 0.174 0.000 0.911 184 Q HN 0.365 nan 8.270 nan 0.000 0.438 185 E N -0.498 119.749 120.200 0.079 0.000 2.051 185 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 185 E C 1.979 178.552 176.600 -0.045 0.000 0.991 185 E CA 1.681 58.093 56.400 0.020 0.000 0.799 185 E CB -0.320 29.388 29.700 0.013 0.000 0.748 185 E HN 0.530 nan 8.360 nan 0.000 0.449 186 S N -0.238 115.407 115.700 -0.092 0.000 2.406 186 S HA -0.101 4.366 4.470 -0.005 0.000 0.228 186 S C 1.965 176.364 174.600 -0.335 0.000 1.020 186 S CA 0.433 58.493 58.200 -0.234 0.000 0.965 186 S CB -0.427 62.587 63.200 -0.310 0.000 0.798 186 S HN 0.266 nan 8.310 nan 0.000 0.488 187 F N 3.889 123.645 119.950 -0.323 0.000 2.084 187 F HA -0.058 4.466 4.527 -0.005 0.000 0.296 187 F C 2.697 178.379 175.800 -0.196 0.000 1.111 187 F CA 1.628 59.458 58.000 -0.283 0.000 1.224 187 F CB -0.855 38.104 39.000 -0.069 0.000 0.991 187 F HN 0.372 nan 8.300 nan 0.000 0.471 188 S N -0.605 115.014 115.700 -0.136 0.000 2.399 188 S HA -0.180 4.287 4.470 -0.005 0.000 0.231 188 S C 1.933 176.377 174.600 -0.259 0.000 1.022 188 S CA 1.157 59.257 58.200 -0.168 0.000 0.983 188 S CB -1.261 61.947 63.200 0.013 0.000 0.803 188 S HN 0.493 nan 8.310 nan 0.000 0.480 189 S N -0.308 115.220 115.700 -0.287 0.000 2.575 189 S HA 0.292 4.759 4.470 -0.005 0.000 0.215 189 S C 1.446 175.746 174.600 -0.500 0.000 0.966 189 S CA 0.130 58.157 58.200 -0.289 0.000 0.911 189 S CB -0.173 62.912 63.200 -0.191 0.000 0.780 189 S HN 0.339 nan 8.310 nan 0.000 0.514 190 M N 1.235 120.370 119.600 -0.775 0.000 2.160 190 M HA 0.375 4.852 4.480 -0.005 0.000 0.264 190 M C -0.434 174.903 176.300 -1.605 0.000 1.073 190 M CA 1.163 55.713 55.300 -1.251 0.000 1.142 190 M CB -0.229 31.408 32.600 -1.604 0.000 1.358 190 M HN 0.328 nan 8.290 nan 0.000 0.422 191 F N 0.790 120.197 119.950 -0.904 0.000 2.597 191 F HA 0.441 4.966 4.527 -0.003 0.000 0.336 191 F C -2.242 173.447 175.800 -0.184 0.000 1.432 191 F CA -3.092 54.324 58.000 -0.974 0.000 1.120 191 F CB -0.560 37.645 39.000 -1.325 0.000 1.253 191 F HN 0.022 nan 8.300 nan 0.000 0.546 192 P HA 0.007 nan 4.420 nan 0.000 0.272 192 P C 0.097 177.657 177.300 0.434 0.000 1.223 192 P CA -0.017 63.236 63.100 0.256 0.000 0.784 192 P CB 1.125 32.916 31.700 0.151 0.000 0.923 193 E N 2.474 122.827 120.200 0.254 0.000 2.413 193 E HA 0.081 4.428 4.350 -0.005 0.000 0.263 193 E C -1.608 175.066 176.600 0.123 0.000 1.015 193 E CA -0.965 55.546 56.400 0.184 0.000 0.916 193 E CB -0.378 29.399 29.700 0.129 0.000 0.947 193 E HN 0.423 nan 8.360 nan 0.000 0.440 194 P HA 0.184 nan 4.420 nan 0.000 0.282 194 P C 0.048 177.325 177.300 -0.039 0.000 1.262 194 P CA -0.192 62.911 63.100 0.006 0.000 0.773 194 P CB 0.777 32.447 31.700 -0.049 0.000 0.879 195 R N 1.640 122.206 120.500 0.111 0.000 2.276 195 R HA -0.103 4.234 4.340 -0.005 0.000 0.203 195 R C 1.904 178.269 176.300 0.108 0.000 1.017 195 R CA 0.576 56.828 56.100 0.253 0.000 1.010 195 R CB -0.143 30.489 30.300 0.552 0.000 0.900 195 R HN 0.486 nan 8.270 nan 0.000 0.469 196 Q N 1.687 121.467 119.800 -0.034 0.000 2.170 196 Q HA -0.130 4.207 4.340 -0.005 0.000 0.203 196 Q C 1.704 177.600 176.000 -0.172 0.000 0.976 196 Q CA 1.560 57.310 55.803 -0.088 0.000 0.858 196 Q CB -0.014 28.665 28.738 -0.098 0.000 0.907 196 Q HN 0.218 nan 8.270 nan 0.000 0.433 197 R N -1.166 119.101 120.500 -0.388 0.000 2.117 197 R HA -0.178 4.159 4.340 -0.005 0.000 0.243 197 R C 1.960 177.994 176.300 -0.443 0.000 1.143 197 R CA 1.894 57.634 56.100 -0.599 0.000 0.968 197 R CB -0.467 29.155 30.300 -1.129 0.000 0.863 197 R HN 0.470 nan 8.270 nan 0.000 0.444 198 W N 0.306 121.710 121.300 0.173 0.000 2.476 198 W HA 0.087 4.743 4.660 -0.006 0.000 0.281 198 W C 1.899 178.583 176.519 0.276 0.000 1.230 198 W CA -0.298 57.185 57.345 0.230 0.000 1.287 198 W CB -0.131 29.425 29.460 0.160 0.000 1.108 198 W HN -0.026 nan 8.180 nan 0.000 0.567 199 I N 0.699 121.480 120.570 0.351 0.000 2.202 199 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 199 I C 1.828 177.987 176.117 0.070 0.000 1.091 199 I CA 1.370 62.740 61.300 0.117 0.000 1.368 199 I CB -0.501 37.296 38.000 -0.338 0.000 1.058 199 I HN -0.109 nan 8.210 nan 0.000 0.410 200 D N 1.156 121.570 120.400 0.024 0.000 2.144 200 D HA -0.131 4.506 4.640 -0.005 0.000 0.199 200 D C 2.231 178.601 176.300 0.115 0.000 0.984 200 D CA 1.488 55.505 54.000 0.027 0.000 0.834 200 D CB -0.215 40.569 40.800 -0.028 0.000 0.955 200 D HN 0.331 nan 8.370 nan 0.000 0.465 201 A N 0.377 123.315 122.820 0.197 0.000 1.930 201 A HA -0.063 4.254 4.320 -0.005 0.000 0.217 201 A C 2.241 180.012 177.584 0.313 0.000 1.175 201 A CA 0.760 52.965 52.037 0.280 0.000 0.627 201 A CB -0.623 18.648 19.000 0.451 0.000 0.815 201 A HN 0.216 nan 8.150 nan 0.000 0.443 202 L N -0.715 120.722 121.223 0.357 0.000 2.395 202 L HA 0.097 4.434 4.340 -0.005 0.000 0.218 202 L C 1.554 178.569 176.870 0.241 0.000 1.130 202 L CA 0.071 55.118 54.840 0.345 0.000 0.826 202 L CB -0.463 41.848 42.059 0.420 0.000 0.941 202 L HN 0.404 nan 8.230 nan 0.000 0.451 203 A N -0.437 122.502 122.820 0.197 0.000 2.332 203 A HA 0.478 4.795 4.320 -0.005 0.000 0.258 203 A C 0.184 177.847 177.584 0.131 0.000 1.087 203 A CA -0.074 52.056 52.037 0.154 0.000 0.802 203 A CB 0.507 19.578 19.000 0.118 0.000 1.042 203 A HN 0.123 nan 8.150 nan 0.000 0.489 204 S N -0.116 115.652 115.700 0.114 0.000 2.568 204 S HA 0.572 5.040 4.470 -0.005 0.000 0.302 204 S C 0.334 174.980 174.600 0.077 0.000 1.082 204 S CA -0.247 58.009 58.200 0.094 0.000 1.009 204 S CB 1.502 64.756 63.200 0.090 0.000 1.069 204 S HN 1.166 nan 8.310 nan 0.000 0.500 205 S N 1.417 117.155 115.700 0.063 0.000 2.579 205 S HA 0.129 4.596 4.470 -0.005 0.000 0.275 205 S C 0.412 175.041 174.600 0.048 0.000 1.345 205 S CA -0.308 57.922 58.200 0.051 0.000 1.031 205 S CB 0.311 63.536 63.200 0.041 0.000 0.892 205 S HN 0.615 nan 8.310 nan 0.000 0.529 206 D N 1.716 122.141 120.400 0.042 0.000 2.123 206 D HA -0.103 4.534 4.640 -0.005 0.000 0.196 206 D C 1.798 178.118 176.300 0.033 0.000 0.992 206 D CA 1.734 55.757 54.000 0.038 0.000 0.833 206 D CB -0.412 40.407 40.800 0.031 0.000 0.954 206 D HN 0.743 nan 8.370 nan 0.000 0.455 207 E N 0.831 121.048 120.200 0.029 0.000 2.058 207 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 207 E C 1.711 178.327 176.600 0.027 0.000 0.997 207 E CA 1.130 57.545 56.400 0.025 0.000 0.801 207 E CB -0.281 29.433 29.700 0.022 0.000 0.746 207 E HN 0.284 nan 8.360 nan 0.000 0.450 208 D N -0.093 120.326 120.400 0.032 0.000 2.117 208 D HA -0.072 4.565 4.640 -0.005 0.000 0.198 208 D C 2.022 178.345 176.300 0.038 0.000 0.982 208 D CA 0.710 54.730 54.000 0.034 0.000 0.828 208 D CB -0.212 40.611 40.800 0.038 0.000 0.967 208 D HN 0.183 nan 8.370 nan 0.000 0.464 209 I N 0.813 121.409 120.570 0.044 0.000 2.286 209 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 209 I C 2.087 178.228 176.117 0.041 0.000 1.115 209 I CA 1.044 62.372 61.300 0.048 0.000 1.392 209 I CB -0.167 37.865 38.000 0.053 0.000 1.065 209 I HN -0.057 nan 8.210 nan 0.000 0.418 210 K N 0.300 120.721 120.400 0.034 0.000 2.280 210 K HA -0.144 4.173 4.320 -0.005 0.000 0.202 210 K C 1.933 178.550 176.600 0.028 0.000 1.047 210 K CA 1.816 58.121 56.287 0.029 0.000 0.942 210 K CB -0.252 32.262 32.500 0.024 0.000 0.739 210 K HN 0.502 nan 8.250 nan 0.000 0.457 211 T N -1.145 113.426 114.554 0.029 0.000 3.113 211 T HA 0.101 4.448 4.350 -0.005 0.000 0.256 211 T C 0.722 175.441 174.700 0.032 0.000 1.131 211 T CA -0.137 61.979 62.100 0.027 0.000 1.074 211 T CB -0.176 68.706 68.868 0.023 0.000 0.944 211 T HN -0.027 nan 8.240 nan 0.000 0.516 212 L N 3.329 124.576 121.223 0.039 0.000 2.534 212 L HA 0.203 4.540 4.340 -0.005 0.000 0.271 212 L C -0.971 175.928 176.870 0.047 0.000 1.178 212 L CA -1.251 53.617 54.840 0.047 0.000 0.907 212 L CB 0.628 42.721 42.059 0.056 0.000 1.164 212 L HN 0.148 nan 8.230 nan 0.000 0.482 213 P HA 0.048 nan 4.420 nan 0.000 0.261 213 P C -0.368 176.967 177.300 0.058 0.000 1.268 213 P CA -0.122 63.005 63.100 0.046 0.000 0.833 213 P CB 0.271 31.993 31.700 0.037 0.000 1.231 214 N N 1.497 120.240 118.700 0.072 0.000 2.513 214 N HA 0.061 4.798 4.740 -0.005 0.000 0.268 214 N C 0.330 175.913 175.510 0.122 0.000 1.180 214 N CA 0.098 53.205 53.050 0.095 0.000 0.948 214 N CB 0.169 38.722 38.487 0.111 0.000 1.083 214 N HN -0.032 nan 8.380 nan 0.000 0.455 215 E N 1.032 121.315 120.200 0.138 0.000 2.366 215 E HA 0.096 4.443 4.350 -0.005 0.000 0.266 215 E C -0.409 176.418 176.600 0.378 0.000 1.015 215 E CA 0.502 57.028 56.400 0.210 0.000 0.906 215 E CB 0.416 30.199 29.700 0.138 0.000 0.979 215 E HN 0.485 nan 8.360 nan 0.000 0.443 216 T N 3.060 117.798 114.554 0.306 0.000 2.893 216 T HA 0.423 4.771 4.350 -0.005 0.000 0.293 216 T C -0.761 173.852 174.700 -0.145 0.000 1.027 216 T CA -0.678 61.532 62.100 0.185 0.000 0.988 216 T CB 1.234 70.159 68.868 0.093 0.000 1.043 216 T HN 0.201 nan 8.240 nan 0.000 0.461 217 L N 4.006 124.942 121.223 -0.478 0.000 2.316 217 L HA 0.649 4.986 4.340 -0.005 0.000 0.280 217 L C -1.271 175.408 176.870 -0.317 0.000 1.006 217 L CA -0.572 53.851 54.840 -0.694 0.000 0.836 217 L CB 0.451 41.646 42.059 -1.440 0.000 1.221 217 L HN 0.635 nan 8.230 nan 0.000 0.418 218 I N 6.381 126.840 120.570 -0.186 0.000 2.336 218 I HA 0.410 4.577 4.170 -0.005 0.000 0.292 218 I C -0.363 175.728 176.117 -0.043 0.000 0.991 218 I CA -0.288 60.972 61.300 -0.066 0.000 1.227 218 I CB 1.159 39.142 38.000 -0.029 0.000 1.366 218 I HN 0.501 nan 8.210 nan 0.000 0.466 219 I N 5.604 126.191 120.570 0.030 0.000 2.509 219 I HA 0.459 4.626 4.170 -0.005 0.000 0.293 219 I C -0.734 175.468 176.117 0.141 0.000 1.020 219 I CA -0.600 60.749 61.300 0.082 0.000 1.088 219 I CB 2.001 40.118 38.000 0.196 0.000 1.267 219 I HN 0.595 nan 8.210 nan 0.000 0.430 220 H N 2.219 121.315 119.070 0.044 0.000 3.046 220 H HA 0.543 5.096 4.556 -0.005 0.000 0.363 220 H C -0.430 174.953 175.328 0.091 0.000 1.203 220 H CA -0.496 55.581 56.048 0.049 0.000 1.169 220 H CB 2.123 31.873 29.762 -0.021 0.000 1.851 220 H HN 0.702 nan 8.280 nan 0.000 0.546 221 G N 2.211 111.124 108.800 0.189 0.000 2.338 221 G HA2 0.166 4.123 3.960 -0.005 0.000 0.298 221 G HA3 0.166 4.123 3.960 -0.005 0.000 0.298 221 G C 0.651 175.676 174.900 0.207 0.000 1.140 221 G CA -0.549 44.673 45.100 0.202 0.000 0.860 221 G HN 0.809 nan 8.290 nan 0.000 0.470 222 R N 1.313 121.876 120.500 0.106 0.000 2.103 222 R HA -0.143 4.195 4.340 -0.005 0.000 0.242 222 R C 1.311 177.633 176.300 0.037 0.000 1.142 222 R CA 1.851 57.974 56.100 0.038 0.000 0.960 222 R CB 0.061 30.351 30.300 -0.017 0.000 0.858 222 R HN 0.537 nan 8.270 nan 0.000 0.439 223 E N 0.871 121.096 120.200 0.042 0.000 2.445 223 E HA 0.005 4.352 4.350 -0.005 0.000 0.189 223 E C -0.660 175.960 176.600 0.033 0.000 1.069 223 E CA -0.034 56.400 56.400 0.056 0.000 0.871 223 E CB -0.018 29.766 29.700 0.139 0.000 0.991 223 E HN 0.231 nan 8.360 nan 0.000 0.481 224 D N 1.250 121.677 120.400 0.044 0.000 2.570 224 D HA -0.110 4.528 4.640 -0.005 0.000 0.243 224 D C 0.346 176.580 176.300 -0.110 0.000 1.171 224 D CA 0.603 54.588 54.000 -0.026 0.000 0.879 224 D CB 0.700 41.533 40.800 0.055 0.000 1.143 224 D HN 0.225 nan 8.370 nan 0.000 0.511 225 Q N 2.108 121.787 119.800 -0.200 0.000 2.408 225 Q HA 0.038 4.375 4.340 -0.005 0.000 0.205 225 Q C 1.628 177.439 176.000 -0.315 0.000 0.919 225 Q CA 0.101 55.779 55.803 -0.209 0.000 0.932 225 Q CB 0.855 29.489 28.738 -0.172 0.000 1.058 225 Q HN 0.380 nan 8.270 nan 0.000 0.517 226 V N -0.465 119.126 119.914 -0.538 0.000 2.403 226 V HA 0.037 4.155 4.120 -0.005 0.000 0.239 226 V C 0.771 176.526 176.094 -0.563 0.000 1.041 226 V CA 0.653 62.539 62.300 -0.690 0.000 1.051 226 V CB 0.591 31.614 31.823 -1.334 0.000 0.704 226 V HN -0.056 nan 8.190 nan 0.000 0.472 227 V N 3.377 122.933 119.914 -0.597 0.000 2.409 227 V HA 0.387 4.504 4.120 -0.005 0.000 0.291 227 V C -2.467 173.445 176.094 -0.303 0.000 1.020 227 V CA -1.924 60.027 62.300 -0.582 0.000 0.848 227 V CB 1.669 33.243 31.823 -0.414 0.000 0.990 227 V HN 0.295 nan 8.190 nan 0.000 0.430 228 P HA 0.043 nan 4.420 nan 0.000 0.268 228 P C 0.779 177.864 177.300 -0.358 0.000 1.205 228 P CA -0.213 62.734 63.100 -0.254 0.000 0.771 228 P CB 1.414 32.980 31.700 -0.223 0.000 0.858 229 L N 4.011 124.979 121.223 -0.425 0.000 2.127 229 L HA -0.225 4.112 4.340 -0.005 0.000 0.211 229 L C 2.428 178.998 176.870 -0.501 0.000 1.089 229 L CA 2.663 57.035 54.840 -0.780 0.000 0.757 229 L CB -1.551 40.267 42.059 -0.402 0.000 0.899 229 L HN 0.489 nan 8.230 nan 0.000 0.434 230 S N -2.084 113.443 115.700 -0.288 0.000 2.420 230 S HA -0.258 4.210 4.470 -0.005 0.000 0.237 230 S C 2.153 176.662 174.600 -0.152 0.000 1.023 230 S CA 1.462 59.556 58.200 -0.176 0.000 0.991 230 S CB -1.133 62.003 63.200 -0.106 0.000 0.792 230 S HN 0.618 nan 8.310 nan 0.000 0.488 231 S N 1.269 116.852 115.700 -0.195 0.000 2.368 231 S HA -0.057 4.411 4.470 -0.005 0.000 0.224 231 S C 2.040 176.596 174.600 -0.074 0.000 1.029 231 S CA 1.451 59.589 58.200 -0.103 0.000 0.988 231 S CB -0.804 62.283 63.200 -0.187 0.000 0.838 231 S HN 0.609 nan 8.310 nan 0.000 0.462 232 S N 1.223 116.832 115.700 -0.152 0.000 2.428 232 S HA 0.170 4.637 4.470 -0.005 0.000 0.230 232 S C 1.704 176.254 174.600 -0.082 0.000 1.014 232 S CA 0.750 58.910 58.200 -0.066 0.000 0.957 232 S CB -0.338 62.849 63.200 -0.022 0.000 0.784 232 S HN 0.461 nan 8.310 nan 0.000 0.499 233 L N 0.806 121.952 121.223 -0.128 0.000 2.093 233 L HA -0.073 4.265 4.340 -0.005 0.000 0.208 233 L C 2.678 179.517 176.870 -0.052 0.000 1.085 233 L CA 1.069 55.853 54.840 -0.093 0.000 0.755 233 L CB -0.382 41.614 42.059 -0.104 0.000 0.904 233 L HN 0.186 nan 8.230 nan 0.000 0.435 234 R N 0.896 121.373 120.500 -0.038 0.000 2.075 234 R HA -0.105 4.232 4.340 -0.005 0.000 0.232 234 R C 2.137 178.441 176.300 0.007 0.000 1.126 234 R CA 1.537 57.633 56.100 -0.007 0.000 0.963 234 R CB -0.729 29.580 30.300 0.014 0.000 0.858 234 R HN 0.233 nan 8.270 nan 0.000 0.435 235 L N -0.639 120.592 121.223 0.013 0.000 2.083 235 L HA -0.059 4.278 4.340 -0.005 0.000 0.209 235 L C 2.314 179.191 176.870 0.012 0.000 1.083 235 L CA 1.525 56.381 54.840 0.026 0.000 0.752 235 L CB -0.800 41.282 42.059 0.040 0.000 0.899 235 L HN 0.473 nan 8.230 nan 0.000 0.433 236 G N -0.930 107.866 108.800 -0.007 0.000 2.443 236 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.219 236 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.219 236 G C 1.472 176.366 174.900 -0.011 0.000 1.131 236 G CA 0.257 45.347 45.100 -0.016 0.000 0.775 236 G HN 0.262 nan 8.290 nan 0.000 0.547 237 E N -0.044 120.151 120.200 -0.009 0.000 2.318 237 E HA 0.127 4.474 4.350 -0.005 0.000 0.193 237 E C 2.537 179.140 176.600 0.005 0.000 0.998 237 E CA 0.115 56.512 56.400 -0.005 0.000 0.859 237 E CB 0.133 29.828 29.700 -0.007 0.000 0.812 237 E HN 0.443 nan 8.360 nan 0.000 0.492 238 L N 0.220 121.451 121.223 0.012 0.000 2.168 238 L HA 0.133 4.470 4.340 -0.005 0.000 0.203 238 L C 1.185 178.069 176.870 0.024 0.000 1.078 238 L CA 0.307 55.159 54.840 0.020 0.000 0.780 238 L CB 0.035 42.111 42.059 0.029 0.000 0.939 238 L HN -0.057 nan 8.230 nan 0.000 0.451 239 I N 0.898 121.483 120.570 0.025 0.000 2.396 239 I HA -0.067 4.100 4.170 -0.005 0.000 0.289 239 I C 0.988 177.121 176.117 0.026 0.000 1.056 239 I CA -0.043 61.275 61.300 0.031 0.000 1.365 239 I CB 1.181 39.204 38.000 0.037 0.000 1.407 239 I HN 0.082 nan 8.210 nan 0.000 0.509 240 D N 5.246 125.663 120.400 0.029 0.000 2.078 240 D HA -0.147 4.490 4.640 -0.005 0.000 0.193 240 D C 1.155 177.472 176.300 0.030 0.000 0.990 240 D CA 1.648 55.664 54.000 0.026 0.000 0.827 240 D CB 0.286 41.102 40.800 0.026 0.000 0.975 240 D HN 0.392 nan 8.370 nan 0.000 0.451 241 R N 0.116 120.642 120.500 0.043 0.000 4.496 241 R HA 0.512 4.849 4.340 -0.005 0.000 0.211 241 R C -0.703 175.635 176.300 0.062 0.000 1.738 241 R CA -0.364 55.769 56.100 0.055 0.000 1.528 241 R CB 0.633 30.976 30.300 0.071 0.000 1.414 241 R HN 0.059 nan 8.270 nan 0.000 0.812 242 A N 1.127 123.966 122.820 0.031 0.000 2.340 242 A HA 0.475 4.792 4.320 -0.005 0.000 0.331 242 A C -0.573 176.996 177.584 -0.025 0.000 1.140 242 A CA -0.635 51.405 52.037 0.005 0.000 0.801 242 A CB 1.296 20.294 19.000 -0.002 0.000 1.234 242 A HN 0.386 nan 8.150 nan 0.000 0.469 243 Q N -0.025 119.729 119.800 -0.076 0.000 2.375 243 Q HA 0.598 4.936 4.340 -0.005 0.000 0.271 243 Q C -1.692 174.236 176.000 -0.119 0.000 1.074 243 Q CA -0.795 54.950 55.803 -0.097 0.000 0.808 243 Q CB 2.731 31.388 28.738 -0.136 0.000 1.327 243 Q HN 0.631 nan 8.270 nan 0.000 0.441 244 L N 1.514 122.678 121.223 -0.099 0.000 2.362 244 L HA 0.494 4.831 4.340 -0.005 0.000 0.275 244 L C -1.699 175.100 176.870 -0.118 0.000 0.998 244 L CA -0.285 54.494 54.840 -0.101 0.000 0.820 244 L CB 1.551 43.553 42.059 -0.094 0.000 1.270 244 L HN 0.674 nan 8.230 nan 0.000 0.415 245 H N 3.396 122.326 119.070 -0.234 0.000 2.727 245 H HA 0.704 5.258 4.556 -0.005 0.000 0.330 245 H C -1.553 173.538 175.328 -0.394 0.000 0.986 245 H CA -0.507 55.334 56.048 -0.345 0.000 1.251 245 H CB 1.543 31.032 29.762 -0.454 0.000 1.493 245 H HN 0.467 nan 8.280 nan 0.000 0.515 246 V N 6.304 125.894 119.914 -0.540 0.000 2.398 246 V HA 0.255 4.372 4.120 -0.005 0.000 0.286 246 V C -0.591 175.293 176.094 -0.351 0.000 1.026 246 V CA -0.632 61.480 62.300 -0.314 0.000 0.868 246 V CB 0.729 32.438 31.823 -0.190 0.000 0.982 246 V HN 0.604 nan 8.190 nan 0.000 0.443 247 F N 2.929 122.893 119.950 0.024 0.000 2.405 247 F HA 0.640 5.164 4.527 -0.005 0.000 0.355 247 F C 1.107 176.874 175.800 -0.055 0.000 1.121 247 F CA -0.466 57.544 58.000 0.017 0.000 1.112 247 F CB 1.211 40.255 39.000 0.074 0.000 1.126 247 F HN 0.581 nan 8.300 nan 0.000 0.481 248 G N 1.970 110.827 108.800 0.095 0.000 2.539 248 G HA2 0.403 4.360 3.960 -0.005 0.000 0.258 248 G HA3 0.403 4.360 3.960 -0.005 0.000 0.258 248 G C -0.017 174.778 174.900 -0.175 0.000 1.202 248 G CA -0.828 44.243 45.100 -0.048 0.000 0.851 248 G HN 0.792 nan 8.290 nan 0.000 0.556 249 R N -2.037 118.188 120.500 -0.459 0.000 3.267 249 R HA -0.184 4.154 4.340 -0.005 0.000 0.254 249 R C -0.462 175.389 176.300 -0.749 0.000 0.993 249 R CA 0.656 56.044 56.100 -1.186 0.000 0.670 249 R CB -2.189 27.648 30.300 -0.772 0.000 1.125 249 R HN 0.575 nan 8.270 nan 0.000 0.434 250 C N -1.041 118.047 119.300 -0.354 0.000 3.006 250 C HA 0.690 5.147 4.460 -0.005 0.000 0.359 250 C C 1.117 176.151 174.990 0.073 0.000 1.103 250 C CA 0.119 59.123 59.018 -0.023 0.000 1.286 250 C CB 1.416 29.181 27.740 0.042 0.000 1.694 250 C HN 0.648 nan 8.230 nan 0.000 0.511 251 G N 1.673 110.546 108.800 0.122 0.000 3.022 251 G HA2 0.236 4.193 3.960 -0.005 0.000 0.157 251 G HA3 0.236 4.193 3.960 -0.005 0.000 0.157 251 G C 0.409 175.321 174.900 0.021 0.000 1.468 251 G CA 0.296 45.431 45.100 0.058 0.000 1.058 251 G HN 0.884 nan 8.290 nan 0.000 0.581 252 H N -1.264 117.668 119.070 -0.230 0.000 2.539 252 H HA 0.156 4.709 4.556 -0.005 0.000 0.267 252 H C 0.159 175.449 175.328 -0.063 0.000 0.982 252 H CA -0.381 55.467 56.048 -0.334 0.000 1.146 252 H CB 0.107 29.396 29.762 -0.787 0.000 1.382 252 H HN 0.279 nan 8.280 nan 0.000 0.577 253 W N 1.754 123.024 121.300 -0.050 0.000 2.385 253 W HA 0.175 4.832 4.660 -0.005 0.000 0.393 253 W C 1.323 177.724 176.519 -0.197 0.000 0.720 253 W CA 0.179 57.464 57.345 -0.100 0.000 2.575 253 W CB -0.713 28.738 29.460 -0.015 0.000 1.693 253 W HN 0.220 nan 8.180 nan 0.000 0.767 254 T N -1.881 112.651 114.554 -0.037 0.000 2.721 254 T HA -0.345 4.002 4.350 -0.005 0.000 0.268 254 T C 1.741 176.231 174.700 -0.351 0.000 1.038 254 T CA 1.954 63.994 62.100 -0.101 0.000 1.145 254 T CB -0.085 68.827 68.868 0.074 0.000 0.858 254 T HN 0.274 nan 8.240 nan 0.000 0.459 255 Q N 0.735 120.158 119.800 -0.629 0.000 2.369 255 Q HA 0.004 4.341 4.340 -0.005 0.000 0.206 255 Q C 1.956 177.691 176.000 -0.442 0.000 0.963 255 Q CA 0.841 56.102 55.803 -0.904 0.000 0.894 255 Q CB -0.262 27.884 28.738 -0.988 0.000 0.965 255 Q HN 0.548 nan 8.270 nan 0.000 0.475 256 I N 0.354 120.715 120.570 -0.347 0.000 3.445 256 I HA 0.086 4.253 4.170 -0.005 0.000 0.288 256 I C 1.947 177.947 176.117 -0.194 0.000 1.198 256 I CA 0.503 61.605 61.300 -0.330 0.000 1.417 256 I CB -0.432 37.212 38.000 -0.592 0.000 1.205 256 I HN 0.198 nan 8.210 nan 0.000 0.448 257 E N 0.520 120.671 120.200 -0.081 0.000 2.385 257 E HA -0.037 4.310 4.350 -0.005 0.000 0.194 257 E C 0.580 177.112 176.600 -0.113 0.000 1.013 257 E CA 0.497 56.891 56.400 -0.010 0.000 0.866 257 E CB 0.509 30.290 29.700 0.136 0.000 0.832 257 E HN 0.296 nan 8.360 nan 0.000 0.500 258 Q N -0.364 119.299 119.800 -0.227 0.000 2.227 258 Q HA 0.129 4.466 4.340 -0.005 0.000 0.332 258 Q C 0.534 176.395 176.000 -0.233 0.000 0.878 258 Q CA -0.005 55.579 55.803 -0.366 0.000 1.120 258 Q CB 1.243 29.432 28.738 -0.915 0.000 1.315 258 Q HN 0.113 nan 8.270 nan 0.000 0.414 259 T N 0.980 115.456 114.554 -0.130 0.000 2.592 259 T HA -0.199 4.148 4.350 -0.005 0.000 0.267 259 T C 1.184 175.920 174.700 0.060 0.000 1.060 259 T CA 2.034 64.116 62.100 -0.031 0.000 1.167 259 T CB 0.045 68.882 68.868 -0.052 0.000 0.863 259 T HN 0.320 nan 8.240 nan 0.000 0.431 260 D N 0.612 121.021 120.400 0.015 0.000 2.117 260 D HA -0.043 4.594 4.640 -0.005 0.000 0.197 260 D C 2.440 178.769 176.300 0.047 0.000 0.987 260 D CA 0.977 55.000 54.000 0.038 0.000 0.829 260 D CB -0.292 40.520 40.800 0.019 0.000 0.961 260 D HN 0.361 nan 8.370 nan 0.000 0.460 261 R N -0.369 120.141 120.500 0.018 0.000 2.081 261 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 261 R C 2.313 178.687 176.300 0.125 0.000 1.131 261 R CA 0.741 56.877 56.100 0.060 0.000 0.960 261 R CB -0.473 29.857 30.300 0.051 0.000 0.856 261 R HN 0.173 nan 8.270 nan 0.000 0.436 262 F N 2.409 122.345 119.950 -0.023 0.000 2.075 262 F HA -0.224 4.300 4.527 -0.005 0.000 0.297 262 F C 1.835 177.650 175.800 0.024 0.000 1.113 262 F CA 1.601 59.637 58.000 0.059 0.000 1.218 262 F CB -0.237 38.771 39.000 0.014 0.000 0.984 262 F HN -0.054 nan 8.300 nan 0.000 0.472 263 N N 0.604 119.399 118.700 0.158 0.000 2.104 263 N HA -0.162 4.575 4.740 -0.005 0.000 0.190 263 N C 1.977 177.457 175.510 -0.051 0.000 1.024 263 N CA 1.454 54.539 53.050 0.058 0.000 0.853 263 N CB -0.510 38.075 38.487 0.163 0.000 1.008 263 N HN 0.370 nan 8.380 nan 0.000 0.424 264 R N 0.454 120.937 120.500 -0.028 0.000 2.073 264 R HA 0.031 4.368 4.340 -0.005 0.000 0.234 264 R C 2.320 178.544 176.300 -0.127 0.000 1.134 264 R CA 0.755 56.826 56.100 -0.048 0.000 0.952 264 R CB -0.398 29.890 30.300 -0.020 0.000 0.850 264 R HN 0.201 nan 8.270 nan 0.000 0.433 265 L N 0.079 121.187 121.223 -0.192 0.000 2.017 265 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 265 L C 2.379 179.040 176.870 -0.349 0.000 1.073 265 L CA 1.179 55.849 54.840 -0.282 0.000 0.745 265 L CB -0.397 41.435 42.059 -0.377 0.000 0.894 265 L HN 0.066 nan 8.230 nan 0.000 0.432 266 V N -0.943 118.672 119.914 -0.498 0.000 2.307 266 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 266 V C 2.383 178.170 176.094 -0.512 0.000 1.045 266 V CA 1.470 63.386 62.300 -0.641 0.000 1.024 266 V CB -0.236 31.133 31.823 -0.757 0.000 0.651 266 V HN 0.192 nan 8.190 nan 0.000 0.449 267 V N -0.007 119.773 119.914 -0.225 0.000 2.343 267 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 267 V C 2.406 178.477 176.094 -0.038 0.000 1.051 267 V CA 2.140 64.430 62.300 -0.017 0.000 1.036 267 V CB -0.680 31.184 31.823 0.069 0.000 0.654 267 V HN 0.622 nan 8.190 nan 0.000 0.451 268 E N -0.737 119.408 120.200 -0.092 0.000 2.150 268 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 268 E C 2.021 178.600 176.600 -0.035 0.000 0.985 268 E CA 1.229 57.590 56.400 -0.066 0.000 0.814 268 E CB -0.191 29.468 29.700 -0.068 0.000 0.752 268 E HN 0.623 nan 8.360 nan 0.000 0.466 269 F N 0.841 120.627 119.950 -0.273 0.000 2.102 269 F HA -0.188 4.336 4.527 -0.005 0.000 0.298 269 F C 1.702 177.393 175.800 -0.182 0.000 1.105 269 F CA 1.251 59.077 58.000 -0.290 0.000 1.239 269 F CB -0.189 38.521 39.000 -0.482 0.000 0.991 269 F HN -0.089 nan 8.300 nan 0.000 0.474 270 F N 0.904 120.630 119.950 -0.373 0.000 2.259 270 F HA -0.067 4.457 4.527 -0.005 0.000 0.298 270 F C 2.257 177.955 175.800 -0.170 0.000 1.088 270 F CA 1.080 58.741 58.000 -0.566 0.000 1.358 270 F CB -1.792 36.774 39.000 -0.723 0.000 1.040 270 F HN 0.092 nan 8.300 nan 0.000 0.505 271 N N 0.013 118.810 118.700 0.161 0.000 2.205 271 N HA -0.194 4.543 4.740 -0.005 0.000 0.186 271 N C 1.735 177.261 175.510 0.026 0.000 1.015 271 N CA 0.855 53.975 53.050 0.118 0.000 0.862 271 N CB -0.188 38.301 38.487 0.003 0.000 0.986 271 N HN 0.387 nan 8.380 nan 0.000 0.429 272 E N 0.804 120.980 120.200 -0.039 0.000 2.160 272 E HA -0.095 4.252 4.350 -0.005 0.000 0.195 272 E C 0.818 177.391 176.600 -0.046 0.000 0.991 272 E CA 0.270 56.637 56.400 -0.055 0.000 0.810 272 E CB 0.060 29.707 29.700 -0.088 0.000 0.742 272 E HN 0.335 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.787 122.820 -0.055 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 273 A CB 0.000 19.031 19.000 0.052 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486