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 1uk6_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 0.000 175.348 175.510 -0.270 0.000 1.280 3 N CA 0.000 52.928 53.050 -0.202 0.000 0.885 3 N CB 0.000 38.329 38.487 -0.263 0.000 1.341 4 L N 1.766 122.805 121.223 -0.307 0.000 2.450 4 L HA -0.015 4.322 4.340 -0.005 0.000 0.224 4 L C 1.617 178.063 176.870 -0.707 0.000 1.149 4 L CA 0.925 55.448 54.840 -0.529 0.000 0.816 4 L CB 0.039 41.684 42.059 -0.690 0.000 0.932 4 L HN 0.539 nan 8.230 nan 0.000 0.449 5 E N 0.229 120.201 120.200 -0.381 0.000 2.358 5 E HA 0.029 4.376 4.350 -0.005 0.000 0.195 5 E C 0.553 177.193 176.600 0.065 0.000 1.010 5 E CA 0.252 56.641 56.400 -0.019 0.000 0.856 5 E CB 0.241 30.116 29.700 0.292 0.000 0.795 5 E HN 0.470 nan 8.360 nan 0.000 0.504 6 I N 0.825 121.233 120.570 -0.270 0.000 2.342 6 I HA 0.150 4.317 4.170 -0.005 0.000 0.291 6 I C 0.881 176.861 176.117 -0.229 0.000 1.010 6 I CA -0.413 60.690 61.300 -0.328 0.000 1.308 6 I CB 1.502 39.207 38.000 -0.492 0.000 1.400 6 I HN -0.022 nan 8.210 nan 0.000 0.488 7 G N 5.968 114.545 108.800 -0.372 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 -0.327 174.340 174.900 -0.388 0.000 1.673 7 G CA -0.335 44.445 45.100 -0.533 0.000 0.776 7 G HN 0.444 nan 8.290 nan 0.000 0.740 8 K N -0.464 119.610 120.400 -0.544 0.000 2.168 8 K HA 0.649 4.966 4.320 -0.005 0.000 0.239 8 K C -0.830 175.673 176.600 -0.162 0.000 0.999 8 K CA -0.432 55.610 56.287 -0.407 0.000 0.900 8 K CB 1.859 33.986 32.500 -0.622 0.000 1.111 8 K HN 0.331 nan 8.250 nan 0.000 0.452 9 S N 0.771 116.517 115.700 0.076 0.000 2.513 9 S HA 0.701 5.168 4.470 -0.005 0.000 0.299 9 S C -1.272 173.506 174.600 0.296 0.000 1.087 9 S CA -0.751 57.579 58.200 0.216 0.000 1.012 9 S CB 0.488 63.752 63.200 0.108 0.000 1.044 9 S HN 0.556 nan 8.310 nan 0.000 0.485 10 I N 3.586 124.303 120.570 0.245 0.000 2.775 10 I HA 0.459 4.626 4.170 -0.005 0.000 0.295 10 I C -1.772 174.380 176.117 0.059 0.000 1.287 10 I CA -1.056 60.310 61.300 0.110 0.000 1.029 10 I CB 1.752 39.732 38.000 -0.034 0.000 1.282 10 I HN 0.671 nan 8.210 nan 0.000 0.426 11 L N 7.144 128.391 121.223 0.041 0.000 2.361 11 L HA 0.711 5.048 4.340 -0.005 0.000 0.278 11 L C -0.409 176.479 176.870 0.030 0.000 1.113 11 L CA 0.391 55.257 54.840 0.043 0.000 0.849 11 L CB 0.728 42.807 42.059 0.033 0.000 1.155 11 L HN 0.614 nan 8.230 nan 0.000 0.452 12 A N 4.832 127.695 122.820 0.071 0.000 2.381 12 A HA 0.709 5.026 4.320 -0.005 0.000 0.299 12 A C 0.588 178.263 177.584 0.152 0.000 1.049 12 A CA -0.209 51.879 52.037 0.085 0.000 0.715 12 A CB 1.150 20.193 19.000 0.071 0.000 1.222 12 A HN 1.952 nan 8.150 nan 0.000 0.428 13 A N 1.442 124.324 122.820 0.104 0.000 2.799 13 A HA 0.221 4.538 4.320 -0.005 0.000 0.287 13 A C 2.053 179.686 177.584 0.082 0.000 1.484 13 A CA 1.980 54.080 52.037 0.106 0.000 0.813 13 A CB -1.694 17.412 19.000 0.176 0.000 1.009 13 A HN 3.132 nan 8.150 nan 0.000 0.545 14 G N -3.968 104.867 108.800 0.059 0.000 2.162 14 G HA2 0.007 3.964 3.960 -0.005 0.000 0.260 14 G HA3 0.007 3.964 3.960 -0.005 0.000 0.260 14 G C 0.258 175.173 174.900 0.026 0.000 0.976 14 G CA 0.598 45.722 45.100 0.040 0.000 0.655 14 G HN 1.868 nan 8.290 nan 0.000 0.533 15 V N 1.085 121.014 119.914 0.025 0.000 2.448 15 V HA 0.605 4.722 4.120 -0.005 0.000 0.295 15 V C 0.470 176.592 176.094 0.045 0.000 1.025 15 V CA -0.992 61.293 62.300 -0.025 0.000 0.859 15 V CB 1.738 33.447 31.823 -0.190 0.000 0.988 15 V HN 0.376 nan 8.190 nan 0.000 0.431 16 L N 5.484 126.730 121.223 0.038 0.000 2.530 16 L HA 0.301 4.638 4.340 -0.005 0.000 0.273 16 L C 0.415 177.359 176.870 0.125 0.000 1.141 16 L CA 1.270 56.157 54.840 0.077 0.000 0.905 16 L CB 0.325 42.422 42.059 0.063 0.000 1.202 16 L HN 0.799 nan 8.230 nan 0.000 0.473 17 T N 4.390 119.051 114.554 0.177 0.000 2.797 17 T HA 0.292 4.639 4.350 -0.005 0.000 0.279 17 T C -0.234 174.642 174.700 0.294 0.000 0.991 17 T CA -0.543 61.710 62.100 0.255 0.000 0.979 17 T CB 0.954 69.996 68.868 0.289 0.000 0.943 17 T HN 0.602 nan 8.240 nan 0.000 0.444 18 N N 2.339 121.223 118.700 0.307 0.000 2.499 18 N HA 0.479 5.216 4.740 -0.005 0.000 0.281 18 N C -1.082 174.637 175.510 0.349 0.000 1.098 18 N CA -0.353 52.866 53.050 0.281 0.000 0.979 18 N CB 0.355 39.012 38.487 0.283 0.000 1.121 18 N HN 0.687 nan 8.380 nan 0.000 0.466 19 Y N -0.197 120.085 120.300 -0.031 0.000 2.656 19 Y HA 0.467 5.014 4.550 -0.005 0.000 0.334 19 Y C -1.626 174.123 175.900 -0.252 0.000 1.179 19 Y CA -1.107 56.976 58.100 -0.028 0.000 1.050 19 Y CB 0.848 39.336 38.460 0.046 0.000 1.308 19 Y HN 0.436 nan 8.280 nan 0.000 0.456 20 H N 1.338 120.463 119.070 0.092 0.000 2.524 20 H HA 0.467 5.020 4.556 -0.005 0.000 0.353 20 H C -1.473 173.905 175.328 0.083 0.000 1.136 20 H CA -0.660 55.382 56.048 -0.009 0.000 1.193 20 H CB 2.394 32.238 29.762 0.137 0.000 1.558 20 H HN 0.724 nan 8.280 nan 0.000 0.515 21 D N 2.455 122.917 120.400 0.102 0.000 2.479 21 D HA 0.303 4.940 4.640 -0.005 0.000 0.246 21 D C -1.372 174.988 176.300 0.101 0.000 1.336 21 D CA -0.375 53.714 54.000 0.147 0.000 0.967 21 D CB 1.177 42.083 40.800 0.178 0.000 1.275 21 D HN 0.184 nan 8.370 nan 0.000 0.577 22 V N 2.168 122.147 119.914 0.108 0.000 2.686 22 V HA 0.963 5.080 4.120 -0.005 0.000 0.306 22 V C 0.663 176.799 176.094 0.069 0.000 1.065 22 V CA -0.019 62.329 62.300 0.080 0.000 0.894 22 V CB 1.255 33.131 31.823 0.088 0.000 1.004 22 V HN 0.865 nan 8.190 nan 0.000 0.424 23 G N 4.167 112.993 108.800 0.043 0.000 2.592 23 G HA2 0.022 3.979 3.960 -0.005 0.000 0.684 23 G HA3 0.022 3.979 3.960 -0.005 0.000 0.684 23 G C -1.104 173.812 174.900 0.028 0.000 1.291 23 G CA -0.479 44.638 45.100 0.030 0.000 0.891 23 G HN 0.772 nan 8.290 nan 0.000 0.544 24 E N -0.826 119.381 120.200 0.011 0.000 2.393 24 E HA 0.694 5.041 4.350 -0.005 0.000 0.273 24 E C 0.444 177.043 176.600 -0.001 0.000 0.918 24 E CA -0.254 56.150 56.400 0.006 0.000 0.773 24 E CB 2.130 31.824 29.700 -0.010 0.000 1.275 24 E HN 2.303 nan 8.360 nan 0.000 0.451 25 G N 1.286 110.087 108.800 0.002 0.000 2.418 25 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.206 25 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.206 25 G C -0.695 174.223 174.900 0.029 0.000 1.202 25 G CA -0.333 44.763 45.100 -0.006 0.000 1.061 25 G HN 0.531 nan 8.290 nan 0.000 0.563 26 Q N 2.565 122.404 119.800 0.066 0.000 2.286 26 Q HA 0.433 4.770 4.340 -0.005 0.000 0.290 26 Q C -1.797 174.266 176.000 0.105 0.000 1.049 26 Q CA -0.370 55.492 55.803 0.099 0.000 0.923 26 Q CB 0.703 29.586 28.738 0.240 0.000 1.183 26 Q HN 0.533 nan 8.270 nan 0.000 0.383 27 P HA 0.134 nan 4.420 nan 0.000 0.279 27 P C -1.158 176.036 177.300 -0.176 0.000 1.239 27 P CA -0.310 62.748 63.100 -0.070 0.000 0.789 27 P CB 1.158 32.806 31.700 -0.086 0.000 0.933 28 V N 4.486 124.319 119.914 -0.134 0.000 2.525 28 V HA 0.284 4.401 4.120 -0.005 0.000 0.299 28 V C 0.110 176.126 176.094 -0.131 0.000 1.034 28 V CA -0.650 61.522 62.300 -0.213 0.000 0.863 28 V CB 1.872 33.538 31.823 -0.262 0.000 0.999 28 V HN 0.386 nan 8.190 nan 0.000 0.423 29 I N 5.767 126.259 120.570 -0.131 0.000 2.336 29 I HA 0.446 4.613 4.170 -0.005 0.000 0.292 29 I C -0.169 175.849 176.117 -0.165 0.000 0.991 29 I CA -0.420 60.814 61.300 -0.109 0.000 1.227 29 I CB 1.438 39.387 38.000 -0.085 0.000 1.366 29 I HN 0.401 nan 8.210 nan 0.000 0.466 30 L N 6.470 127.543 121.223 -0.250 0.000 2.287 30 L HA 0.508 4.845 4.340 -0.005 0.000 0.287 30 L C -0.389 176.362 176.870 -0.199 0.000 1.022 30 L CA -0.576 53.933 54.840 -0.552 0.000 0.814 30 L CB 1.615 42.930 42.059 -1.240 0.000 1.217 30 L HN 0.315 nan 8.230 nan 0.000 0.420 31 I N 2.926 123.509 120.570 0.022 0.000 2.354 31 I HA 0.222 4.389 4.170 -0.005 0.000 0.286 31 I C 0.342 176.736 176.117 0.461 0.000 1.007 31 I CA -0.638 60.757 61.300 0.159 0.000 1.167 31 I CB 0.870 38.867 38.000 -0.005 0.000 1.320 31 I HN 0.650 nan 8.210 nan 0.000 0.458 32 H N 4.256 123.677 119.070 0.586 0.000 2.767 32 H HA 0.535 5.087 4.556 -0.005 0.000 0.380 32 H C 0.764 176.209 175.328 0.196 0.000 1.409 32 H CA -0.231 56.009 56.048 0.320 0.000 1.463 32 H CB 0.147 30.005 29.762 0.159 0.000 1.514 32 H HN 0.606 nan 8.280 nan 0.000 0.619 33 G N -1.259 107.737 108.800 0.326 0.000 2.494 33 G HA2 0.334 4.291 3.960 -0.005 0.000 0.270 33 G HA3 0.334 4.291 3.960 -0.005 0.000 0.270 33 G C 0.028 175.042 174.900 0.189 0.000 1.423 33 G CA -0.326 44.960 45.100 0.310 0.000 1.055 33 G HN 0.992 nan 8.290 nan 0.000 0.536 34 S N -1.304 114.472 115.700 0.127 0.000 2.843 34 S HA 0.448 4.915 4.470 -0.005 0.000 0.249 34 S C 0.772 175.677 174.600 0.508 0.000 1.047 34 S CA 0.146 58.344 58.200 -0.004 0.000 1.042 34 S CB 0.285 63.357 63.200 -0.214 0.000 0.936 34 S HN 0.882 nan 8.310 nan 0.000 0.531 35 G N 2.591 111.597 108.800 0.344 0.000 2.616 35 G HA2 0.526 4.483 3.960 -0.005 0.000 0.268 35 G HA3 0.526 4.483 3.960 -0.005 0.000 0.268 35 G C -2.735 172.098 174.900 -0.112 0.000 1.213 35 G CA -1.738 43.520 45.100 0.264 0.000 0.926 35 G HN 0.292 nan 8.290 nan 0.000 0.523 36 P HA 0.154 nan 4.420 nan 0.000 0.271 36 P C 0.787 177.778 177.300 -0.515 0.000 1.220 36 P CA 1.135 63.569 63.100 -1.110 0.000 0.768 36 P CB 1.051 31.894 31.700 -1.429 0.000 0.848 37 G N 1.776 110.423 108.800 -0.255 0.000 2.184 37 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.264 37 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.264 37 G C 0.169 175.051 174.900 -0.031 0.000 0.975 37 G CA 0.056 45.120 45.100 -0.061 0.000 0.642 37 G HN 0.653 nan 8.290 nan 0.000 0.536 38 V N 1.306 121.180 119.914 -0.067 0.000 2.872 38 V HA 0.575 4.692 4.120 -0.005 0.000 0.307 38 V C 0.714 176.712 176.094 -0.161 0.000 1.072 38 V CA 1.226 63.453 62.300 -0.121 0.000 1.148 38 V CB 1.531 33.273 31.823 -0.136 0.000 0.954 38 V HN 1.732 nan 8.190 nan 0.000 0.490 39 S N 4.140 119.724 115.700 -0.193 0.000 2.596 39 S HA 0.712 5.179 4.470 -0.005 0.000 0.270 39 S C 0.521 175.118 174.600 -0.005 0.000 1.155 39 S CA -0.177 57.969 58.200 -0.091 0.000 0.827 39 S CB 1.446 64.777 63.200 0.219 0.000 1.130 39 S HN 1.502 nan 8.310 nan 0.000 0.467 40 A N 0.830 123.821 122.820 0.285 0.000 1.908 40 A HA -0.024 4.293 4.320 -0.005 0.000 0.218 40 A C 1.817 179.622 177.584 0.367 0.000 1.181 40 A CA 1.951 54.308 52.037 0.534 0.000 0.627 40 A CB -1.429 17.975 19.000 0.675 0.000 0.818 40 A HN 1.100 nan 8.150 nan 0.000 0.445 41 Y N 0.450 120.835 120.300 0.142 0.000 2.200 41 Y HA -0.040 4.507 4.550 -0.005 0.000 0.290 41 Y C 2.680 178.539 175.900 -0.069 0.000 1.137 41 Y CA 1.174 59.227 58.100 -0.077 0.000 1.163 41 Y CB -0.523 37.844 38.460 -0.155 0.000 0.988 41 Y HN 0.312 nan 8.280 nan 0.000 0.518 42 A N 0.272 123.093 122.820 0.001 0.000 1.908 42 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 42 A C 2.098 179.469 177.584 -0.355 0.000 1.181 42 A CA 2.197 54.141 52.037 -0.155 0.000 0.627 42 A CB -0.989 17.964 19.000 -0.080 0.000 0.818 42 A HN 0.706 nan 8.150 nan 0.000 0.445 43 N N -2.130 116.327 118.700 -0.406 0.000 2.250 43 N HA -0.112 4.625 4.740 -0.005 0.000 0.181 43 N C 0.948 175.959 175.510 -0.831 0.000 1.017 43 N CA 1.163 53.770 53.050 -0.740 0.000 0.866 43 N CB -0.076 37.793 38.487 -1.030 0.000 0.985 43 N HN 0.753 nan 8.380 nan 0.000 0.429 44 W N 1.389 122.583 121.300 -0.175 0.000 3.123 44 W HA 0.254 4.911 4.660 -0.006 0.000 0.383 44 W C 1.598 177.954 176.519 -0.271 0.000 1.102 44 W CA -0.800 56.447 57.345 -0.163 0.000 1.865 44 W CB 0.223 29.662 29.460 -0.035 0.000 1.111 44 W HN -0.003 nan 8.180 nan 0.000 0.621 45 R N 0.945 121.229 120.500 -0.361 0.000 2.127 45 R HA -0.137 4.200 4.340 -0.005 0.000 0.238 45 R C 1.128 177.287 176.300 -0.235 0.000 1.134 45 R CA 1.339 57.111 56.100 -0.547 0.000 0.975 45 R CB -0.899 28.822 30.300 -0.965 0.000 0.865 45 R HN 0.311 nan 8.270 nan 0.000 0.447 46 L N 0.648 121.771 121.223 -0.166 0.000 2.607 46 L HA 0.154 4.491 4.340 -0.005 0.000 0.228 46 L C 1.176 178.064 176.870 0.031 0.000 1.123 46 L CA 0.309 55.100 54.840 -0.082 0.000 0.890 46 L CB 0.341 42.324 42.059 -0.127 0.000 1.103 46 L HN 0.203 nan 8.230 nan 0.000 0.468 47 T N -0.633 113.988 114.554 0.111 0.000 3.046 47 T HA 0.136 4.483 4.350 -0.005 0.000 0.242 47 T C 1.939 176.748 174.700 0.182 0.000 1.018 47 T CA 0.347 62.588 62.100 0.237 0.000 1.131 47 T CB 0.237 69.382 68.868 0.460 0.000 0.904 47 T HN 0.061 nan 8.240 nan 0.000 0.459 48 I N 1.933 122.589 120.570 0.143 0.000 2.163 48 I HA -0.133 4.034 4.170 -0.005 0.000 0.243 48 I C -0.813 175.361 176.117 0.095 0.000 1.085 48 I CA 1.467 62.833 61.300 0.110 0.000 1.347 48 I CB -1.283 36.774 38.000 0.094 0.000 1.044 48 I HN 0.173 nan 8.210 nan 0.000 0.408 49 P HA -0.208 nan 4.420 nan 0.000 0.216 49 P C 1.431 178.766 177.300 0.058 0.000 1.153 49 P CA 2.003 65.133 63.100 0.051 0.000 0.858 49 P CB -0.019 31.702 31.700 0.035 0.000 0.789 50 A N -1.162 121.715 122.820 0.096 0.000 1.872 50 A HA -0.122 4.195 4.320 -0.005 0.000 0.214 50 A C 2.027 179.729 177.584 0.198 0.000 1.187 50 A CA 1.402 53.519 52.037 0.134 0.000 0.614 50 A CB -1.560 17.534 19.000 0.156 0.000 0.826 50 A HN 0.064 nan 8.150 nan 0.000 0.442 51 L N 0.886 122.243 121.223 0.223 0.000 2.141 51 L HA -0.110 4.227 4.340 -0.005 0.000 0.209 51 L C 2.806 179.853 176.870 0.296 0.000 1.094 51 L CA 2.050 57.087 54.840 0.327 0.000 0.763 51 L CB -0.596 41.626 42.059 0.271 0.000 0.908 51 L HN 0.555 nan 8.230 nan 0.000 0.437 52 S N -1.505 114.286 115.700 0.152 0.000 2.500 52 S HA -0.126 4.341 4.470 -0.005 0.000 0.239 52 S C 1.804 176.379 174.600 -0.042 0.000 0.989 52 S CA 0.544 58.793 58.200 0.082 0.000 0.951 52 S CB -0.328 62.905 63.200 0.056 0.000 0.759 52 S HN 0.284 nan 8.310 nan 0.000 0.523 53 K N 0.329 120.626 120.400 -0.172 0.000 2.366 53 K HA 0.185 4.502 4.320 -0.005 0.000 0.198 53 K C 0.334 176.442 176.600 -0.821 0.000 1.044 53 K CA 0.657 56.618 56.287 -0.544 0.000 0.973 53 K CB -0.293 31.729 32.500 -0.797 0.000 0.767 53 K HN 0.618 nan 8.250 nan 0.000 0.475 54 F N -2.081 117.852 119.950 -0.028 0.000 2.831 54 F HA 0.246 4.770 4.527 -0.005 0.000 0.334 54 F C 0.119 175.570 175.800 -0.582 0.000 1.071 54 F CA -0.653 57.186 58.000 -0.268 0.000 1.172 54 F CB 0.461 39.293 39.000 -0.280 0.000 1.054 54 F HN -0.211 nan 8.300 nan 0.000 0.572 55 Y N -0.586 119.814 120.300 0.166 0.000 2.638 55 Y HA 0.491 5.038 4.550 -0.005 0.000 0.339 55 Y C -0.022 175.906 175.900 0.047 0.000 1.084 55 Y CA -1.960 56.201 58.100 0.100 0.000 1.068 55 Y CB 1.137 39.665 38.460 0.112 0.000 1.294 55 Y HN -0.331 nan 8.280 nan 0.000 0.480 56 R N 1.537 122.154 120.500 0.195 0.000 2.196 56 R HA 0.607 4.944 4.340 -0.005 0.000 0.340 56 R C -1.874 174.490 176.300 0.106 0.000 1.043 56 R CA -0.292 55.873 56.100 0.109 0.000 0.883 56 R CB 0.298 30.637 30.300 0.066 0.000 1.078 56 R HN 0.525 nan 8.270 nan 0.000 0.462 57 V N 7.338 127.314 119.914 0.104 0.000 2.370 57 V HA 0.351 4.468 4.120 -0.005 0.000 0.279 57 V C 0.241 176.389 176.094 0.090 0.000 1.029 57 V CA -0.545 61.802 62.300 0.078 0.000 0.870 57 V CB 1.353 33.228 31.823 0.086 0.000 0.984 57 V HN 0.703 nan 8.190 nan 0.000 0.451 58 I N 4.227 124.834 120.570 0.063 0.000 2.362 58 I HA 0.714 4.881 4.170 -0.005 0.000 0.289 58 I C 0.166 176.344 176.117 0.102 0.000 0.994 58 I CA -0.485 60.888 61.300 0.122 0.000 1.158 58 I CB 1.802 39.850 38.000 0.080 0.000 1.315 58 I HN 0.665 nan 8.210 nan 0.000 0.451 59 A N 9.127 132.081 122.820 0.222 0.000 2.545 59 A HA 0.722 5.039 4.320 -0.005 0.000 0.300 59 A C -2.798 175.027 177.584 0.403 0.000 1.252 59 A CA -1.335 50.855 52.037 0.254 0.000 0.753 59 A CB 0.722 19.895 19.000 0.288 0.000 1.144 59 A HN 0.365 nan 8.150 nan 0.000 0.457 60 P HA 0.456 nan 4.420 nan 0.000 0.287 60 P C -1.295 176.273 177.300 0.447 0.000 1.279 60 P CA -0.398 62.913 63.100 0.352 0.000 0.867 60 P CB 1.687 33.478 31.700 0.152 0.000 1.127 61 D N 2.300 122.989 120.400 0.482 0.000 2.316 61 D HA 0.231 4.868 4.640 -0.005 0.000 0.245 61 D C 0.614 177.290 176.300 0.626 0.000 1.171 61 D CA -0.000 54.358 54.000 0.597 0.000 0.856 61 D CB 0.366 41.436 40.800 0.450 0.000 1.090 61 D HN 0.161 nan 8.370 nan 0.000 0.476 62 M N 1.303 121.354 119.600 0.751 0.000 2.249 62 M HA 0.015 4.492 4.480 -0.005 0.000 0.340 62 M C 0.561 177.346 176.300 0.808 0.000 1.166 62 M CA -0.411 55.323 55.300 0.723 0.000 1.115 62 M CB 0.541 33.428 32.600 0.477 0.000 1.606 62 M HN 0.104 nan 8.290 nan 0.000 0.448 63 V N 4.037 124.362 119.914 0.684 0.000 2.584 63 V HA 0.272 4.389 4.120 -0.005 0.000 0.303 63 V C 1.220 177.625 176.094 0.519 0.000 1.035 63 V CA 2.014 64.465 62.300 0.252 0.000 1.172 63 V CB 0.130 31.751 31.823 -0.337 0.000 0.896 63 V HN 1.133 nan 8.190 nan 0.000 0.486 64 G N 4.655 113.536 108.800 0.135 0.000 2.195 64 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.224 64 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.224 64 G C -0.238 174.213 174.900 -0.748 0.000 0.990 64 G CA 0.170 45.064 45.100 -0.343 0.000 0.639 64 G HN 0.830 nan 8.290 nan 0.000 0.514 65 F N -0.249 119.673 119.950 -0.047 0.000 2.620 65 F HA 0.658 5.183 4.527 -0.004 0.000 0.320 65 F C 1.295 176.962 175.800 -0.221 0.000 1.069 65 F CA 0.194 58.108 58.000 -0.143 0.000 0.953 65 F CB 1.316 40.353 39.000 0.063 0.000 1.322 65 F HN 0.896 nan 8.300 nan 0.000 0.479 66 G N 0.828 109.532 108.800 -0.159 0.000 2.594 66 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.297 66 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.297 66 G C 0.046 174.698 174.900 -0.413 0.000 1.273 66 G CA 0.587 45.585 45.100 -0.170 0.000 0.974 66 G HN 0.572 nan 8.290 nan 0.000 0.552 67 F N 2.137 122.195 119.950 0.181 0.000 2.660 67 F HA 0.360 4.884 4.527 -0.005 0.000 0.302 67 F C 1.826 177.694 175.800 0.113 0.000 1.103 67 F CA 0.575 58.675 58.000 0.167 0.000 1.340 67 F CB 0.413 39.524 39.000 0.184 0.000 1.048 67 F HN 0.301 nan 8.300 nan 0.000 0.551 68 T N 0.133 114.807 114.554 0.199 0.000 2.899 68 T HA 0.070 4.417 4.350 -0.005 0.000 0.295 68 T C -0.092 174.644 174.700 0.060 0.000 1.033 68 T CA -0.430 61.777 62.100 0.178 0.000 1.084 68 T CB 0.515 69.532 68.868 0.248 0.000 0.979 68 T HN -0.097 nan 8.240 nan 0.000 0.532 69 D N 1.467 121.889 120.400 0.037 0.000 2.423 69 D HA 0.114 4.751 4.640 -0.005 0.000 0.238 69 D C 0.348 176.587 176.300 -0.101 0.000 1.142 69 D CA 0.459 54.445 54.000 -0.023 0.000 0.884 69 D CB 0.470 41.256 40.800 -0.023 0.000 1.199 69 D HN 0.263 nan 8.370 nan 0.000 0.438 70 R N 2.565 123.007 120.500 -0.098 0.000 2.396 70 R HA 0.290 4.627 4.340 -0.005 0.000 0.292 70 R C -2.208 174.039 176.300 -0.089 0.000 1.240 70 R CA -1.547 54.490 56.100 -0.105 0.000 1.270 70 R CB 0.878 31.121 30.300 -0.095 0.000 1.108 70 R HN 0.240 nan 8.270 nan 0.000 0.573 71 P HA -0.132 nan 4.420 nan 0.000 0.262 71 P C -0.323 176.974 177.300 -0.004 0.000 1.182 71 P CA 0.081 63.139 63.100 -0.070 0.000 0.761 71 P CB 0.551 32.219 31.700 -0.053 0.000 0.795 72 E N 3.299 123.499 120.200 -0.001 0.000 2.465 72 E HA -0.110 4.237 4.350 -0.005 0.000 0.260 72 E C 0.048 176.646 176.600 -0.005 0.000 0.980 72 E CA 0.176 56.576 56.400 0.000 0.000 0.927 72 E CB -0.469 29.228 29.700 -0.005 0.000 0.934 72 E HN 0.430 nan 8.360 nan 0.000 0.459 73 N N 1.923 120.615 118.700 -0.013 0.000 2.714 73 N HA -0.313 4.424 4.740 -0.005 0.000 0.250 73 N C -0.957 174.494 175.510 -0.099 0.000 1.117 73 N CA 0.249 53.271 53.050 -0.047 0.000 0.719 73 N CB -1.178 37.278 38.487 -0.052 0.000 1.081 73 N HN 0.486 nan 8.380 nan 0.000 0.557 74 Y N 1.897 122.037 120.300 -0.267 0.000 2.497 74 Y HA 0.097 4.643 4.550 -0.006 0.000 0.334 74 Y C 0.442 175.987 175.900 -0.592 0.000 1.199 74 Y CA 0.088 57.903 58.100 -0.475 0.000 1.425 74 Y CB 0.479 38.518 38.460 -0.702 0.000 1.291 74 Y HN 0.044 nan 8.280 nan 0.000 0.562 75 N N 6.323 124.401 118.700 -1.037 0.000 2.589 75 N HA 0.065 4.802 4.740 -0.005 0.000 0.232 75 N C -1.593 173.416 175.510 -0.835 0.000 1.015 75 N CA -0.203 52.415 53.050 -0.720 0.000 0.931 75 N CB 0.139 38.318 38.487 -0.513 0.000 1.150 75 N HN 0.522 nan 8.380 nan 0.000 0.512 76 Y N 1.004 121.050 120.300 -0.424 0.000 2.377 76 Y HA 0.215 4.763 4.550 -0.004 0.000 0.330 76 Y C 1.308 176.812 175.900 -0.660 0.000 1.108 76 Y CA -0.065 57.654 58.100 -0.636 0.000 1.308 76 Y CB 0.729 38.833 38.460 -0.594 0.000 1.216 76 Y HN 0.409 nan 8.280 nan 0.000 0.518 77 S N 1.188 116.480 115.700 -0.680 0.000 2.615 77 S HA 0.271 4.738 4.470 -0.005 0.000 0.268 77 S C 0.315 174.935 174.600 0.033 0.000 1.146 77 S CA -1.125 56.944 58.200 -0.217 0.000 0.818 77 S CB 1.542 64.685 63.200 -0.096 0.000 1.111 77 S HN 0.666 nan 8.310 nan 0.000 0.465 78 K N 0.422 121.029 120.400 0.345 0.000 2.032 78 K HA -0.169 4.148 4.320 -0.005 0.000 0.209 78 K C 0.966 177.756 176.600 0.316 0.000 1.048 78 K CA 2.263 58.827 56.287 0.462 0.000 0.927 78 K CB -0.490 32.219 32.500 0.348 0.000 0.712 78 K HN 0.634 nan 8.250 nan 0.000 0.441 79 D N 0.020 120.530 120.400 0.184 0.000 2.144 79 D HA -0.083 4.554 4.640 -0.005 0.000 0.200 79 D C 1.967 178.344 176.300 0.129 0.000 0.978 79 D CA 1.017 55.105 54.000 0.146 0.000 0.833 79 D CB -0.020 40.832 40.800 0.087 0.000 0.961 79 D HN 0.190 nan 8.370 nan 0.000 0.470 80 S N 0.049 115.767 115.700 0.031 0.000 2.383 80 S HA -0.113 4.354 4.470 -0.005 0.000 0.227 80 S C 1.732 176.425 174.600 0.157 0.000 1.026 80 S CA 0.434 58.622 58.200 -0.020 0.000 0.981 80 S CB -0.070 62.970 63.200 -0.267 0.000 0.818 80 S HN 0.392 nan 8.310 nan 0.000 0.472 81 W N 1.419 122.886 121.300 0.278 0.000 2.388 81 W HA 0.043 4.701 4.660 -0.002 0.000 0.294 81 W C 2.197 178.846 176.519 0.217 0.000 1.212 81 W CA 0.106 57.637 57.345 0.309 0.000 1.271 81 W CB -1.143 28.501 29.460 0.307 0.000 1.126 81 W HN 0.116 nan 8.180 nan 0.000 0.535 82 V N 0.633 120.777 119.914 0.383 0.000 2.343 82 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 82 V C 1.959 178.177 176.094 0.208 0.000 1.051 82 V CA 2.105 64.563 62.300 0.263 0.000 1.036 82 V CB -0.779 31.205 31.823 0.269 0.000 0.654 82 V HN -0.026 nan 8.190 nan 0.000 0.451 83 D N -1.289 119.244 120.400 0.221 0.000 2.178 83 D HA -0.179 4.458 4.640 -0.005 0.000 0.201 83 D C 1.997 178.407 176.300 0.183 0.000 0.980 83 D CA 1.421 55.517 54.000 0.160 0.000 0.842 83 D CB -0.269 40.619 40.800 0.146 0.000 0.948 83 D HN 0.627 nan 8.370 nan 0.000 0.472 84 H N 0.311 119.472 119.070 0.151 0.000 2.326 84 H HA -0.017 4.536 4.556 -0.004 0.000 0.301 84 H C 2.367 177.748 175.328 0.088 0.000 1.081 84 H CA 0.617 56.755 56.048 0.150 0.000 1.334 84 H CB 0.119 30.042 29.762 0.268 0.000 1.385 84 H HN 0.045 nan 8.280 nan 0.000 0.504 85 I N 0.898 121.504 120.570 0.059 0.000 2.163 85 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 85 I C 2.297 178.343 176.117 -0.118 0.000 1.085 85 I CA 0.812 62.067 61.300 -0.075 0.000 1.347 85 I CB -0.168 37.825 38.000 -0.012 0.000 1.044 85 I HN 0.351 nan 8.210 nan 0.000 0.408 86 I N 0.937 121.427 120.570 -0.134 0.000 2.286 86 I HA -0.179 3.988 4.170 -0.005 0.000 0.248 86 I C 2.678 178.697 176.117 -0.163 0.000 1.115 86 I CA 1.705 62.855 61.300 -0.249 0.000 1.392 86 I CB -1.899 35.790 38.000 -0.518 0.000 1.065 86 I HN 0.249 nan 8.210 nan 0.000 0.418 87 G N 0.839 109.592 108.800 -0.078 0.000 2.432 87 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 87 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 87 G C 1.825 176.681 174.900 -0.073 0.000 1.135 87 G CA 0.365 45.445 45.100 -0.032 0.000 0.767 87 G HN 0.341 nan 8.290 nan 0.000 0.550 88 I N 0.233 120.724 120.570 -0.132 0.000 2.252 88 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 88 I C 2.913 178.926 176.117 -0.173 0.000 1.102 88 I CA 0.934 62.117 61.300 -0.194 0.000 1.385 88 I CB -0.157 37.681 38.000 -0.271 0.000 1.064 88 I HN 0.164 nan 8.210 nan 0.000 0.414 89 M N 0.115 119.626 119.600 -0.149 0.000 2.117 89 M HA -0.215 4.262 4.480 -0.005 0.000 0.262 89 M C 1.804 178.039 176.300 -0.109 0.000 1.065 89 M CA 1.676 56.899 55.300 -0.128 0.000 1.114 89 M CB -0.520 32.003 32.600 -0.128 0.000 1.361 89 M HN 0.153 nan 8.290 nan 0.000 0.408 90 D N 0.735 121.072 120.400 -0.105 0.000 2.104 90 D HA -0.116 4.521 4.640 -0.005 0.000 0.194 90 D C 2.022 178.281 176.300 -0.068 0.000 0.994 90 D CA 1.754 55.707 54.000 -0.078 0.000 0.830 90 D CB -0.313 40.445 40.800 -0.069 0.000 0.959 90 D HN 0.340 nan 8.370 nan 0.000 0.452 91 A N 0.281 123.053 122.820 -0.080 0.000 1.978 91 A HA -0.111 4.206 4.320 -0.005 0.000 0.220 91 A C 2.118 179.653 177.584 -0.082 0.000 1.170 91 A CA 0.990 52.980 52.037 -0.077 0.000 0.636 91 A CB -0.557 18.382 19.000 -0.100 0.000 0.810 91 A HN 0.269 nan 8.150 nan 0.000 0.448 92 L N -1.244 119.918 121.223 -0.102 0.000 2.628 92 L HA 0.136 4.473 4.340 -0.005 0.000 0.229 92 L C 0.681 177.521 176.870 -0.050 0.000 1.137 92 L CA 0.017 54.810 54.840 -0.079 0.000 0.909 92 L CB 0.113 42.109 42.059 -0.105 0.000 1.137 92 L HN 0.346 nan 8.230 nan 0.000 0.470 93 E N 1.348 121.518 120.200 -0.051 0.000 2.586 93 E HA -0.230 4.117 4.350 -0.005 0.000 0.259 93 E C -0.221 176.351 176.600 -0.045 0.000 1.107 93 E CA 0.385 56.761 56.400 -0.040 0.000 0.754 93 E CB -0.678 29.006 29.700 -0.026 0.000 1.335 93 E HN 0.220 nan 8.360 nan 0.000 0.411 94 I N 1.616 122.150 120.570 -0.060 0.000 2.294 94 I HA 0.057 4.224 4.170 -0.005 0.000 0.295 94 I C 1.735 177.810 176.117 -0.071 0.000 1.098 94 I CA 0.233 61.493 61.300 -0.067 0.000 1.277 94 I CB 0.543 38.495 38.000 -0.080 0.000 1.434 94 I HN 0.097 nan 8.210 nan 0.000 0.498 95 E N 4.433 124.596 120.200 -0.061 0.000 2.107 95 E HA -0.046 4.301 4.350 -0.005 0.000 0.191 95 E C 0.646 177.210 176.600 -0.060 0.000 0.982 95 E CA 0.868 57.236 56.400 -0.053 0.000 0.809 95 E CB 0.502 30.177 29.700 -0.040 0.000 0.756 95 E HN 0.422 nan 8.360 nan 0.000 0.459 96 K N -0.382 119.968 120.400 -0.083 0.000 2.525 96 K HA 0.595 4.912 4.320 -0.005 0.000 0.254 96 K C -1.981 174.519 176.600 -0.167 0.000 0.934 96 K CA -0.452 55.774 56.287 -0.102 0.000 0.802 96 K CB 2.121 34.567 32.500 -0.091 0.000 1.295 96 K HN 0.039 nan 8.250 nan 0.000 0.433 97 A N 2.332 125.037 122.820 -0.191 0.000 2.609 97 A HA 0.539 4.856 4.320 -0.005 0.000 0.291 97 A C -1.650 175.760 177.584 -0.291 0.000 1.096 97 A CA -0.813 51.050 52.037 -0.291 0.000 0.684 97 A CB 0.873 19.756 19.000 -0.196 0.000 1.282 97 A HN 0.739 nan 8.150 nan 0.000 0.412 98 H N -0.049 118.839 119.070 -0.304 0.000 2.551 98 H HA 0.624 5.177 4.556 -0.005 0.000 0.358 98 H C -0.577 174.611 175.328 -0.235 0.000 1.151 98 H CA 0.016 55.843 56.048 -0.367 0.000 1.374 98 H CB 0.946 30.108 29.762 -1.000 0.000 1.473 98 H HN 0.486 nan 8.280 nan 0.000 0.574 99 I N 1.621 122.229 120.570 0.064 0.000 2.582 99 I HA 0.180 4.347 4.170 -0.005 0.000 0.292 99 I C -0.616 175.576 176.117 0.125 0.000 1.066 99 I CA -0.883 60.445 61.300 0.046 0.000 1.053 99 I CB 2.414 40.436 38.000 0.037 0.000 1.241 99 I HN 0.085 nan 8.210 nan 0.000 0.421 100 V N 4.270 124.215 119.914 0.051 0.000 2.378 100 V HA 0.673 4.790 4.120 -0.005 0.000 0.288 100 V C 0.308 176.443 176.094 0.069 0.000 1.016 100 V CA -0.420 61.921 62.300 0.068 0.000 0.840 100 V CB 1.567 33.356 31.823 -0.056 0.000 0.994 100 V HN 0.912 nan 8.190 nan 0.000 0.431 101 G N 2.625 111.533 108.800 0.180 0.000 2.544 101 G HA2 0.475 4.432 3.960 -0.005 0.000 0.313 101 G HA3 0.475 4.432 3.960 -0.005 0.000 0.313 101 G C -0.850 174.236 174.900 0.309 0.000 1.316 101 G CA -0.634 44.600 45.100 0.223 0.000 0.944 101 G HN 0.598 nan 8.290 nan 0.000 0.489 102 N N 1.769 120.702 118.700 0.389 0.000 2.426 102 N HA 0.509 5.246 4.740 -0.005 0.000 0.257 102 N C 1.026 176.646 175.510 0.183 0.000 1.002 102 N CA 0.771 53.964 53.050 0.238 0.000 0.942 102 N CB 1.225 39.768 38.487 0.093 0.000 1.112 102 N HN 1.080 nan 8.380 nan 0.000 0.499 103 A N 4.038 126.951 122.820 0.154 0.000 5.149 103 A HA -0.389 3.928 4.320 -0.005 0.000 0.344 103 A C 1.576 179.316 177.584 0.261 0.000 1.715 103 A CA 1.939 54.117 52.037 0.234 0.000 0.700 103 A CB -2.059 17.147 19.000 0.344 0.000 1.461 103 A HN 0.870 nan 8.150 nan 0.000 0.399 104 F N 1.719 121.755 119.950 0.143 0.000 2.063 104 F HA -0.070 4.453 4.527 -0.006 0.000 0.298 104 F C 2.366 178.191 175.800 0.042 0.000 1.109 104 F CA 3.149 61.210 58.000 0.101 0.000 1.212 104 F CB -1.016 38.006 39.000 0.037 0.000 0.973 104 F HN 0.655 nan 8.300 nan 0.000 0.480 105 G N -0.783 108.001 108.800 -0.028 0.000 2.448 105 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.219 105 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.219 105 G C 1.866 176.733 174.900 -0.054 0.000 1.127 105 G CA 0.639 45.645 45.100 -0.157 0.000 0.766 105 G HN 0.705 nan 8.290 nan 0.000 0.552 106 G N 0.727 109.559 108.800 0.053 0.000 2.403 106 G HA2 0.102 4.059 3.960 -0.005 0.000 0.216 106 G HA3 0.102 4.059 3.960 -0.005 0.000 0.216 106 G C 1.735 176.668 174.900 0.055 0.000 1.154 106 G CA 1.220 46.371 45.100 0.084 0.000 0.784 106 G HN 0.514 nan 8.290 nan 0.000 0.538 107 G N 0.985 109.808 108.800 0.038 0.000 2.418 107 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.217 107 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.217 107 G C 1.780 176.682 174.900 0.003 0.000 1.158 107 G CA 0.673 45.806 45.100 0.055 0.000 0.771 107 G HN 0.414 nan 8.290 nan 0.000 0.545 108 L N 0.576 121.722 121.223 -0.129 0.000 2.093 108 L HA -0.022 4.315 4.340 -0.005 0.000 0.208 108 L C 3.401 180.270 176.870 -0.001 0.000 1.085 108 L CA 0.851 55.633 54.840 -0.097 0.000 0.755 108 L CB -0.454 41.444 42.059 -0.268 0.000 0.904 108 L HN 0.310 nan 8.230 nan 0.000 0.435 109 A N 0.697 123.517 122.820 0.000 0.000 1.877 109 A HA -0.199 4.118 4.320 -0.005 0.000 0.216 109 A C 2.215 179.841 177.584 0.071 0.000 1.186 109 A CA 1.606 53.669 52.037 0.043 0.000 0.620 109 A CB -0.664 18.372 19.000 0.059 0.000 0.822 109 A HN 0.322 nan 8.150 nan 0.000 0.443 110 I N -0.227 120.387 120.570 0.074 0.000 2.163 110 I HA -0.310 3.857 4.170 -0.005 0.000 0.243 110 I C 2.984 179.156 176.117 0.090 0.000 1.085 110 I CA 1.173 62.523 61.300 0.085 0.000 1.347 110 I CB -0.361 37.692 38.000 0.088 0.000 1.044 110 I HN 0.368 nan 8.210 nan 0.000 0.408 111 A N 0.204 123.082 122.820 0.096 0.000 1.933 111 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 111 A C 2.370 180.034 177.584 0.133 0.000 1.175 111 A CA 2.446 54.551 52.037 0.113 0.000 0.628 111 A CB -1.061 18.018 19.000 0.133 0.000 0.814 111 A HN 0.410 nan 8.150 nan 0.000 0.444 112 T N 0.196 114.836 114.554 0.143 0.000 2.777 112 T HA 0.038 4.385 4.350 -0.005 0.000 0.266 112 T C 2.189 177.003 174.700 0.189 0.000 1.040 112 T CA 1.382 63.601 62.100 0.199 0.000 1.141 112 T CB -0.385 68.566 68.868 0.137 0.000 0.868 112 T HN 0.584 nan 8.240 nan 0.000 0.444 113 A N 0.957 123.853 122.820 0.127 0.000 2.015 113 A HA 0.085 4.402 4.320 -0.005 0.000 0.219 113 A C 2.240 179.874 177.584 0.084 0.000 1.163 113 A CA 1.008 53.109 52.037 0.106 0.000 0.646 113 A CB -0.680 18.374 19.000 0.091 0.000 0.806 113 A HN 0.469 nan 8.150 nan 0.000 0.448 114 L N -1.626 119.641 121.223 0.074 0.000 2.131 114 L HA -0.046 4.291 4.340 -0.005 0.000 0.206 114 L C 2.770 179.634 176.870 -0.009 0.000 1.087 114 L CA 1.007 55.870 54.840 0.039 0.000 0.767 114 L CB -0.293 41.792 42.059 0.044 0.000 0.917 114 L HN 0.302 nan 8.230 nan 0.000 0.441 115 R N -1.331 119.155 120.500 -0.023 0.000 2.173 115 R HA 0.005 4.342 4.340 -0.005 0.000 0.208 115 R C -0.009 175.995 176.300 -0.494 0.000 1.035 115 R CA 0.640 56.600 56.100 -0.233 0.000 1.004 115 R CB 0.320 30.486 30.300 -0.224 0.000 0.917 115 R HN 0.224 nan 8.270 nan 0.000 0.462 116 Y N -0.689 119.630 120.300 0.031 0.000 2.473 116 Y HA 0.197 4.744 4.550 -0.006 0.000 0.345 116 Y C 1.109 177.020 175.900 0.018 0.000 0.932 116 Y CA -0.494 57.620 58.100 0.022 0.000 1.124 116 Y CB 1.010 39.482 38.460 0.021 0.000 1.162 116 Y HN -0.119 nan 8.280 nan 0.000 0.629 117 S N 1.032 116.786 115.700 0.090 0.000 2.392 117 S HA -0.245 4.222 4.470 -0.005 0.000 0.232 117 S C 2.213 176.856 174.600 0.071 0.000 1.041 117 S CA 2.319 60.562 58.200 0.071 0.000 1.026 117 S CB 0.065 63.288 63.200 0.039 0.000 0.845 117 S HN 0.759 nan 8.310 nan 0.000 0.465 118 E N 0.555 120.799 120.200 0.074 0.000 2.268 118 E HA -0.126 4.221 4.350 -0.005 0.000 0.195 118 E C 1.507 178.135 176.600 0.047 0.000 0.995 118 E CA 0.701 57.134 56.400 0.055 0.000 0.836 118 E CB -0.336 29.396 29.700 0.054 0.000 0.763 118 E HN 0.432 nan 8.360 nan 0.000 0.491 119 R N 0.738 121.283 120.500 0.074 0.000 2.280 119 R HA 0.238 4.575 4.340 -0.005 0.000 0.195 119 R C 0.309 176.611 176.300 0.003 0.000 0.935 119 R CA 0.086 56.204 56.100 0.029 0.000 1.033 119 R CB 0.375 30.690 30.300 0.025 0.000 0.964 119 R HN 0.033 nan 8.270 nan 0.000 0.489 120 V N 1.407 121.340 119.914 0.031 0.000 2.495 120 V HA 0.162 4.279 4.120 -0.005 0.000 0.298 120 V C 0.458 176.569 176.094 0.027 0.000 1.031 120 V CA -0.683 61.632 62.300 0.024 0.000 0.871 120 V CB 2.482 34.342 31.823 0.062 0.000 0.988 120 V HN -0.035 nan 8.190 nan 0.000 0.432 121 D N 3.083 123.495 120.400 0.019 0.000 2.556 121 D HA 0.236 4.873 4.640 -0.005 0.000 0.260 121 D C 0.635 177.036 176.300 0.169 0.000 1.329 121 D CA 0.094 54.134 54.000 0.067 0.000 1.088 121 D CB 0.724 41.514 40.800 -0.018 0.000 0.925 121 D HN 0.434 nan 8.370 nan 0.000 0.247 122 R N -0.032 120.672 120.500 0.339 0.000 2.500 122 R HA 0.539 4.876 4.340 -0.005 0.000 0.277 122 R C -0.154 176.340 176.300 0.324 0.000 1.026 122 R CA -0.278 55.953 56.100 0.219 0.000 1.058 122 R CB 1.719 31.927 30.300 -0.154 0.000 1.078 122 R HN 0.337 nan 8.270 nan 0.000 0.509 123 M N 1.411 121.245 119.600 0.390 0.000 2.530 123 M HA 0.409 4.886 4.480 -0.005 0.000 0.307 123 M C -1.128 175.352 176.300 0.300 0.000 1.161 123 M CA -1.049 54.441 55.300 0.317 0.000 0.903 123 M CB 2.695 35.409 32.600 0.191 0.000 1.711 123 M HN 0.215 nan 8.290 nan 0.000 0.451 124 V N 4.276 124.313 119.914 0.204 0.000 2.443 124 V HA 0.483 4.600 4.120 -0.005 0.000 0.293 124 V C -0.764 175.388 176.094 0.098 0.000 1.021 124 V CA -0.586 61.739 62.300 0.042 0.000 0.848 124 V CB 1.797 33.611 31.823 -0.015 0.000 0.998 124 V HN 0.685 nan 8.190 nan 0.000 0.424 125 L N 5.622 126.886 121.223 0.069 0.000 2.294 125 L HA 0.620 4.957 4.340 -0.005 0.000 0.283 125 L C -0.246 176.701 176.870 0.128 0.000 1.015 125 L CA -0.161 54.745 54.840 0.110 0.000 0.831 125 L CB 1.490 43.603 42.059 0.091 0.000 1.217 125 L HN 0.595 nan 8.230 nan 0.000 0.420 126 M N 3.294 122.996 119.600 0.170 0.000 2.101 126 M HA 0.389 4.866 4.480 -0.005 0.000 0.340 126 M C 0.903 177.217 176.300 0.022 0.000 1.057 126 M CA -0.050 55.337 55.300 0.144 0.000 0.984 126 M CB 1.214 33.961 32.600 0.245 0.000 1.560 126 M HN 0.814 nan 8.290 nan 0.000 0.435 127 G N 3.867 112.618 108.800 -0.082 0.000 2.422 127 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.301 127 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.301 127 G C 0.087 175.041 174.900 0.089 0.000 0.981 127 G CA 0.536 45.511 45.100 -0.209 0.000 0.994 127 G HN 1.083 nan 8.290 nan 0.000 0.514 128 A N -0.479 122.420 122.820 0.132 0.000 2.371 128 A HA 0.858 5.175 4.320 -0.005 0.000 0.257 128 A C 0.978 178.678 177.584 0.192 0.000 1.089 128 A CA 0.711 52.844 52.037 0.160 0.000 0.794 128 A CB 0.690 19.775 19.000 0.142 0.000 1.029 128 A HN 2.062 nan 8.150 nan 0.000 0.488 129 A N 0.297 123.255 122.820 0.230 0.000 2.259 129 A HA 0.691 5.008 4.320 -0.005 0.000 0.278 129 A C 1.221 178.943 177.584 0.231 0.000 1.107 129 A CA 0.348 52.571 52.037 0.310 0.000 0.828 129 A CB 0.311 19.506 19.000 0.326 0.000 1.111 129 A HN 2.490 nan 8.150 nan 0.000 0.498 130 G N -1.979 106.963 108.800 0.236 0.000 2.813 130 G HA2 0.098 4.055 3.960 -0.005 0.000 0.194 130 G HA3 0.098 4.055 3.960 -0.005 0.000 0.194 130 G C 0.243 175.242 174.900 0.165 0.000 1.010 130 G CA 0.601 45.805 45.100 0.174 0.000 0.771 130 G HN 1.376 nan 8.290 nan 0.000 0.485 131 T N 0.670 115.349 114.554 0.207 0.000 2.906 131 T HA 0.628 4.975 4.350 -0.005 0.000 0.295 131 T C -0.445 174.387 174.700 0.221 0.000 1.061 131 T CA -0.574 61.633 62.100 0.180 0.000 1.000 131 T CB 1.202 70.163 68.868 0.155 0.000 1.103 131 T HN 0.313 nan 8.240 nan 0.000 0.486 132 R N 2.284 122.865 120.500 0.134 0.000 2.389 132 R HA 0.534 4.871 4.340 -0.005 0.000 0.295 132 R C -0.724 175.665 176.300 0.148 0.000 1.075 132 R CA -0.144 55.991 56.100 0.058 0.000 1.005 132 R CB 0.218 30.529 30.300 0.019 0.000 0.987 132 R HN 0.550 nan 8.270 nan 0.000 0.452 133 F N -1.476 118.490 119.950 0.027 0.000 2.631 133 F HA 0.352 4.876 4.527 -0.004 0.000 0.308 133 F C -1.016 174.784 175.800 0.001 0.000 1.097 133 F CA -1.696 56.307 58.000 0.005 0.000 0.952 133 F CB 1.039 40.035 39.000 -0.006 0.000 1.307 133 F HN 0.210 nan 8.300 nan 0.000 0.450 134 D N 2.448 122.945 120.400 0.162 0.000 2.417 134 D HA 0.104 4.741 4.640 -0.005 0.000 0.250 134 D C 0.112 176.477 176.300 0.108 0.000 1.166 134 D CA 0.117 54.152 54.000 0.058 0.000 0.881 134 D CB 1.972 42.810 40.800 0.063 0.000 1.164 134 D HN 0.633 nan 8.370 nan 0.000 0.467 135 V N 3.579 123.477 119.914 -0.026 0.000 2.681 135 V HA -0.048 4.069 4.120 -0.005 0.000 0.306 135 V C 0.597 176.732 176.094 0.069 0.000 1.077 135 V CA 0.558 62.863 62.300 0.008 0.000 1.224 135 V CB 0.259 32.078 31.823 -0.007 0.000 0.879 135 V HN 0.757 nan 8.190 nan 0.000 0.494 136 T N 2.842 117.444 114.554 0.080 0.000 2.927 136 T HA 0.371 4.718 4.350 -0.005 0.000 0.281 136 T C 0.839 175.530 174.700 -0.015 0.000 0.998 136 T CA 0.047 62.159 62.100 0.021 0.000 1.019 136 T CB 1.446 70.298 68.868 -0.026 0.000 1.061 136 T HN 0.724 nan 8.240 nan 0.000 0.518 137 E N 1.306 121.494 120.200 -0.019 0.000 2.110 137 E HA 0.004 4.351 4.350 -0.005 0.000 0.193 137 E C 2.193 178.774 176.600 -0.032 0.000 0.988 137 E CA 1.970 58.362 56.400 -0.012 0.000 0.804 137 E CB -1.114 28.581 29.700 -0.009 0.000 0.745 137 E HN 0.877 nan 8.360 nan 0.000 0.458 138 G N 0.753 109.505 108.800 -0.079 0.000 2.418 138 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.217 138 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.217 138 G C 1.514 176.321 174.900 -0.155 0.000 1.158 138 G CA 0.953 45.979 45.100 -0.123 0.000 0.771 138 G HN 0.375 nan 8.290 nan 0.000 0.545 139 L N 1.126 122.221 121.223 -0.213 0.000 2.056 139 L HA 0.083 4.420 4.340 -0.005 0.000 0.207 139 L C 2.211 178.967 176.870 -0.191 0.000 1.078 139 L CA 2.098 56.732 54.840 -0.343 0.000 0.749 139 L CB -0.865 40.939 42.059 -0.424 0.000 0.901 139 L HN 0.217 nan 8.230 nan 0.000 0.433 140 N N -0.382 118.296 118.700 -0.037 0.000 2.223 140 N HA -0.123 4.614 4.740 -0.005 0.000 0.185 140 N C 1.742 177.347 175.510 0.157 0.000 1.016 140 N CA 1.341 54.454 53.050 0.106 0.000 0.863 140 N CB -0.125 38.420 38.487 0.096 0.000 0.983 140 N HN 0.511 nan 8.380 nan 0.000 0.429 141 A N -0.420 122.464 122.820 0.106 0.000 1.897 141 A HA -0.011 4.306 4.320 -0.005 0.000 0.215 141 A C 2.355 180.090 177.584 0.251 0.000 1.181 141 A CA 1.164 53.295 52.037 0.156 0.000 0.620 141 A CB -0.704 18.358 19.000 0.103 0.000 0.821 141 A HN 0.137 nan 8.150 nan 0.000 0.443 142 V N -1.731 118.306 119.914 0.205 0.000 2.237 142 V HA -0.248 3.869 4.120 -0.005 0.000 0.245 142 V C 2.340 178.797 176.094 0.604 0.000 1.046 142 V CA 1.755 64.248 62.300 0.321 0.000 1.007 142 V CB -0.927 31.004 31.823 0.180 0.000 0.638 142 V HN 0.786 nan 8.190 nan 0.000 0.445 143 W N 0.634 122.130 121.300 0.326 0.000 2.465 143 W HA 0.089 4.748 4.660 -0.003 0.000 0.268 143 W C 2.216 178.888 176.519 0.255 0.000 1.242 143 W CA 1.053 58.569 57.345 0.285 0.000 1.248 143 W CB -1.105 28.423 29.460 0.113 0.000 1.118 143 W HN 0.359 nan 8.180 nan 0.000 0.587 144 G N -1.595 107.499 108.800 0.491 0.000 3.284 144 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.236 144 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.236 144 G C -0.167 174.966 174.900 0.388 0.000 1.158 144 G CA -0.482 44.831 45.100 0.355 0.000 0.774 144 G HN 0.114 nan 8.290 nan 0.000 0.545 145 Y N 2.930 123.480 120.300 0.417 0.000 2.712 145 Y HA 0.322 4.869 4.550 -0.005 0.000 0.333 145 Y C 0.562 176.641 175.900 0.298 0.000 1.225 145 Y CA 0.226 58.528 58.100 0.337 0.000 1.499 145 Y CB 0.722 39.383 38.460 0.334 0.000 1.288 145 Y HN 0.067 nan 8.280 nan 0.000 0.575 146 T N 5.134 119.382 114.554 -0.510 0.000 2.876 146 T HA 0.514 4.861 4.350 -0.005 0.000 0.289 146 T C -3.010 171.122 174.700 -0.946 0.000 1.014 146 T CA -2.583 59.249 62.100 -0.446 0.000 0.986 146 T CB 1.797 70.572 68.868 -0.154 0.000 1.021 146 T HN 0.403 nan 8.240 nan 0.000 0.458 147 P HA 0.352 nan 4.420 nan 0.000 0.264 147 P C -0.502 176.840 177.300 0.070 0.000 1.193 147 P CA 0.345 63.360 63.100 -0.142 0.000 0.763 147 P CB 0.437 32.218 31.700 0.135 0.000 0.810 148 S N 1.865 117.676 115.700 0.186 0.000 2.715 148 S HA 0.135 4.602 4.470 -0.005 0.000 0.290 148 S C 0.691 175.172 174.600 -0.198 0.000 1.008 148 S CA -0.775 57.346 58.200 -0.131 0.000 0.850 148 S CB -0.267 62.872 63.200 -0.102 0.000 1.059 148 S HN 0.348 nan 8.310 nan 0.000 0.455 149 I N -0.787 119.477 120.570 -0.509 0.000 2.361 149 I HA 0.040 4.207 4.170 -0.005 0.000 0.251 149 I C 2.114 178.188 176.117 -0.071 0.000 1.133 149 I CA 1.936 63.071 61.300 -0.275 0.000 1.413 149 I CB -0.464 37.355 38.000 -0.301 0.000 1.073 149 I HN 0.817 nan 8.210 nan 0.000 0.424 150 E N 2.182 122.337 120.200 -0.074 0.000 2.107 150 E HA -0.183 4.164 4.350 -0.005 0.000 0.191 150 E C 1.940 178.560 176.600 0.034 0.000 0.982 150 E CA 1.452 57.840 56.400 -0.020 0.000 0.809 150 E CB -0.141 29.540 29.700 -0.033 0.000 0.756 150 E HN 0.451 nan 8.360 nan 0.000 0.459 151 N N -0.152 118.583 118.700 0.058 0.000 2.188 151 N HA -0.137 4.600 4.740 -0.005 0.000 0.184 151 N C 1.549 177.226 175.510 0.279 0.000 1.018 151 N CA 1.355 54.489 53.050 0.139 0.000 0.858 151 N CB -0.297 38.222 38.487 0.054 0.000 0.989 151 N HN 0.257 nan 8.380 nan 0.000 0.426 152 M N 1.088 120.881 119.600 0.321 0.000 2.200 152 M HA -0.000 4.477 4.480 -0.005 0.000 0.265 152 M C 1.953 178.313 176.300 0.099 0.000 1.066 152 M CA 1.249 56.695 55.300 0.243 0.000 1.127 152 M CB -0.209 32.538 32.600 0.245 0.000 1.379 152 M HN 0.018 nan 8.290 nan 0.000 0.420 153 R N -0.247 120.299 120.500 0.077 0.000 2.081 153 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 153 R C 1.681 177.997 176.300 0.027 0.000 1.131 153 R CA 1.876 57.999 56.100 0.039 0.000 0.960 153 R CB -0.392 29.921 30.300 0.021 0.000 0.856 153 R HN 0.449 nan 8.270 nan 0.000 0.436 154 N N 0.812 119.539 118.700 0.046 0.000 2.188 154 N HA -0.144 4.593 4.740 -0.005 0.000 0.184 154 N C 1.898 177.436 175.510 0.047 0.000 1.018 154 N CA 1.079 54.152 53.050 0.039 0.000 0.858 154 N CB -0.145 38.374 38.487 0.053 0.000 0.989 154 N HN 0.291 nan 8.380 nan 0.000 0.426 155 L N 0.878 122.149 121.223 0.080 0.000 2.027 155 L HA -0.080 4.257 4.340 -0.005 0.000 0.206 155 L C 2.273 179.158 176.870 0.025 0.000 1.074 155 L CA 0.840 55.735 54.840 0.091 0.000 0.745 155 L CB -0.468 41.630 42.059 0.065 0.000 0.898 155 L HN 0.119 nan 8.230 nan 0.000 0.433 156 L N -0.511 120.666 121.223 -0.077 0.000 2.079 156 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 156 L C 2.187 178.900 176.870 -0.261 0.000 1.081 156 L CA 1.090 55.806 54.840 -0.207 0.000 0.752 156 L CB -0.616 41.421 42.059 -0.036 0.000 0.896 156 L HN 0.294 nan 8.230 nan 0.000 0.433 157 D N 0.188 120.517 120.400 -0.118 0.000 2.178 157 D HA -0.127 4.510 4.640 -0.005 0.000 0.202 157 D C 2.275 178.501 176.300 -0.123 0.000 0.974 157 D CA 1.154 55.084 54.000 -0.117 0.000 0.841 157 D CB -0.007 40.756 40.800 -0.062 0.000 0.953 157 D HN 0.338 nan 8.370 nan 0.000 0.478 158 I N -0.104 120.428 120.570 -0.063 0.000 2.361 158 I HA -0.241 3.926 4.170 -0.005 0.000 0.251 158 I C 1.831 177.848 176.117 -0.167 0.000 1.133 158 I CA 0.696 61.950 61.300 -0.077 0.000 1.413 158 I CB -0.117 37.869 38.000 -0.024 0.000 1.073 158 I HN -0.104 nan 8.210 nan 0.000 0.424 159 F N 1.025 120.698 119.950 -0.462 0.000 2.367 159 F HA 0.153 4.677 4.527 -0.005 0.000 0.298 159 F C 1.543 176.928 175.800 -0.692 0.000 1.094 159 F CA 0.148 57.753 58.000 -0.659 0.000 1.409 159 F CB -0.383 37.901 39.000 -1.193 0.000 1.064 159 F HN -0.112 nan 8.300 nan 0.000 0.528 160 A N -1.449 121.084 122.820 -0.478 0.000 2.303 160 A HA 0.339 4.656 4.320 -0.005 0.000 0.317 160 A C 0.239 177.794 177.584 -0.049 0.000 1.149 160 A CA -0.451 51.435 52.037 -0.252 0.000 0.822 160 A CB 0.271 19.119 19.000 -0.254 0.000 1.131 160 A HN 0.360 nan 8.150 nan 0.000 0.493 161 Y N 1.225 121.501 120.300 -0.040 0.000 2.230 161 Y HA 0.113 4.660 4.550 -0.005 0.000 0.294 161 Y C 0.609 176.506 175.900 -0.005 0.000 1.120 161 Y CA 1.439 59.528 58.100 -0.018 0.000 1.129 161 Y CB 0.202 38.667 38.460 0.010 0.000 1.040 161 Y HN 0.591 nan 8.280 nan 0.000 0.519 162 D N 0.748 121.124 120.400 -0.040 0.000 2.441 162 D HA 0.161 4.798 4.640 -0.005 0.000 0.221 162 D C 0.691 176.966 176.300 -0.042 0.000 1.156 162 D CA -0.071 53.865 54.000 -0.107 0.000 0.896 162 D CB 0.424 41.269 40.800 0.075 0.000 1.028 162 D HN 0.253 nan 8.370 nan 0.000 0.509 163 R N 1.460 121.898 120.500 -0.103 0.000 2.241 163 R HA -0.098 4.239 4.340 -0.005 0.000 0.224 163 R C 1.974 178.269 176.300 -0.009 0.000 1.101 163 R CA 1.064 57.131 56.100 -0.054 0.000 0.995 163 R CB -0.110 30.142 30.300 -0.079 0.000 0.870 163 R HN 0.488 nan 8.270 nan 0.000 0.463 164 S N 0.715 116.409 115.700 -0.011 0.000 2.469 164 S HA -0.078 4.389 4.470 -0.005 0.000 0.238 164 S C 1.819 176.440 174.600 0.035 0.000 0.998 164 S CA 0.822 59.026 58.200 0.007 0.000 0.957 164 S CB -0.248 62.954 63.200 0.003 0.000 0.764 164 S HN 0.298 nan 8.310 nan 0.000 0.514 165 L N 1.048 122.313 121.223 0.070 0.000 2.418 165 L HA 0.200 4.537 4.340 -0.005 0.000 0.218 165 L C 0.229 177.183 176.870 0.139 0.000 1.125 165 L CA 0.083 54.990 54.840 0.112 0.000 0.835 165 L CB -0.208 41.965 42.059 0.190 0.000 0.953 165 L HN 0.201 nan 8.230 nan 0.000 0.454 166 V N 1.283 121.268 119.914 0.118 0.000 2.322 166 V HA 0.111 4.228 4.120 -0.005 0.000 0.258 166 V C 0.615 176.744 176.094 0.057 0.000 1.074 166 V CA -0.295 62.070 62.300 0.109 0.000 0.909 166 V CB 0.352 32.213 31.823 0.063 0.000 1.090 166 V HN 0.316 nan 8.190 nan 0.000 0.486 167 T N -0.199 114.386 114.554 0.052 0.000 2.943 167 T HA 0.304 4.651 4.350 -0.005 0.000 0.284 167 T C 0.831 175.546 174.700 0.025 0.000 1.015 167 T CA -0.773 61.344 62.100 0.029 0.000 1.042 167 T CB 1.700 70.581 68.868 0.020 0.000 1.055 167 T HN 0.432 nan 8.240 nan 0.000 0.500 168 D N 0.307 120.715 120.400 0.014 0.000 2.149 168 D HA -0.151 4.486 4.640 -0.005 0.000 0.198 168 D C 1.720 178.030 176.300 0.016 0.000 0.990 168 D CA 1.480 55.486 54.000 0.009 0.000 0.839 168 D CB -0.025 40.776 40.800 0.001 0.000 0.948 168 D HN 0.883 nan 8.370 nan 0.000 0.460 169 E N 0.132 120.341 120.200 0.015 0.000 2.051 169 E HA -0.180 4.167 4.350 -0.005 0.000 0.192 169 E C 2.190 178.804 176.600 0.023 0.000 0.991 169 E CA 0.503 56.913 56.400 0.017 0.000 0.799 169 E CB -0.065 29.640 29.700 0.009 0.000 0.748 169 E HN 0.069 nan 8.360 nan 0.000 0.449 170 L N 0.856 122.093 121.223 0.023 0.000 2.046 170 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 170 L C 2.260 179.155 176.870 0.041 0.000 1.077 170 L CA 2.181 57.035 54.840 0.024 0.000 0.747 170 L CB -0.742 41.337 42.059 0.033 0.000 0.896 170 L HN 0.186 nan 8.230 nan 0.000 0.432 171 A N -0.479 122.371 122.820 0.050 0.000 1.933 171 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 171 A C 2.549 180.190 177.584 0.095 0.000 1.175 171 A CA 1.796 53.870 52.037 0.063 0.000 0.628 171 A CB -0.639 18.388 19.000 0.044 0.000 0.814 171 A HN 0.515 nan 8.150 nan 0.000 0.444 172 R N -0.355 120.192 120.500 0.077 0.000 2.066 172 R HA -0.036 4.301 4.340 -0.005 0.000 0.232 172 R C 1.997 178.381 176.300 0.140 0.000 1.131 172 R CA 1.484 57.654 56.100 0.117 0.000 0.955 172 R CB -0.382 29.957 30.300 0.066 0.000 0.851 172 R HN 0.521 nan 8.270 nan 0.000 0.432 173 L N 0.378 121.644 121.223 0.071 0.000 2.046 173 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 173 L C 2.580 179.460 176.870 0.017 0.000 1.077 173 L CA 1.053 55.915 54.840 0.037 0.000 0.747 173 L CB -0.359 41.709 42.059 0.015 0.000 0.896 173 L HN 0.127 nan 8.230 nan 0.000 0.432 174 R N -0.775 119.738 120.500 0.022 0.000 2.115 174 R HA -0.139 4.198 4.340 -0.005 0.000 0.226 174 R C 2.018 178.312 176.300 -0.011 0.000 1.100 174 R CA 0.954 57.039 56.100 -0.025 0.000 0.980 174 R CB -1.032 29.240 30.300 -0.047 0.000 0.875 174 R HN 0.384 nan 8.270 nan 0.000 0.445 175 Y N 2.182 122.469 120.300 -0.021 0.000 2.145 175 Y HA -0.146 4.401 4.550 -0.005 0.000 0.286 175 Y C 1.791 177.690 175.900 -0.002 0.000 1.145 175 Y CA 1.577 59.697 58.100 0.033 0.000 1.148 175 Y CB -0.118 38.375 38.460 0.055 0.000 0.981 175 Y HN 0.084 nan 8.280 nan 0.000 0.507 176 E N 0.168 120.255 120.200 -0.189 0.000 2.110 176 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 176 E C 2.359 178.773 176.600 -0.310 0.000 0.988 176 E CA 0.963 57.189 56.400 -0.291 0.000 0.804 176 E CB -0.312 29.338 29.700 -0.082 0.000 0.745 176 E HN 0.604 nan 8.360 nan 0.000 0.458 177 A N 1.363 124.043 122.820 -0.233 0.000 1.933 177 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 177 A C 2.306 179.632 177.584 -0.429 0.000 1.175 177 A CA 1.808 53.668 52.037 -0.296 0.000 0.628 177 A CB -0.571 18.335 19.000 -0.157 0.000 0.814 177 A HN 0.330 nan 8.150 nan 0.000 0.444 178 S N 0.409 115.932 115.700 -0.295 0.000 2.447 178 S HA -0.070 4.397 4.470 -0.005 0.000 0.233 178 S C 1.497 175.993 174.600 -0.174 0.000 1.006 178 S CA 1.095 59.180 58.200 -0.192 0.000 0.957 178 S CB -0.744 62.394 63.200 -0.102 0.000 0.773 178 S HN 0.881 nan 8.310 nan 0.000 0.507 179 I N -1.292 119.078 120.570 -0.334 0.000 3.904 179 I HA 0.290 4.457 4.170 -0.005 0.000 0.333 179 I C 0.121 176.085 176.117 -0.255 0.000 1.361 179 I CA -0.758 60.385 61.300 -0.262 0.000 1.116 179 I CB -0.379 37.402 38.000 -0.365 0.000 1.028 179 I HN 0.108 nan 8.210 nan 0.000 0.398 180 Q N 2.636 122.158 119.800 -0.463 0.000 2.432 180 Q HA 0.185 4.522 4.340 -0.005 0.000 0.264 180 Q C -2.121 173.806 176.000 -0.122 0.000 1.035 180 Q CA -1.702 53.819 55.803 -0.469 0.000 0.908 180 Q CB -0.393 27.684 28.738 -1.102 0.000 1.280 180 Q HN 0.127 nan 8.270 nan 0.000 0.455 181 P HA -0.159 nan 4.420 nan 0.000 0.257 181 P C 0.510 177.936 177.300 0.210 0.000 1.162 181 P CA 1.677 64.836 63.100 0.097 0.000 0.762 181 P CB 0.011 31.762 31.700 0.085 0.000 0.753 182 G N 2.235 111.120 108.800 0.143 0.000 2.212 182 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.266 182 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.266 182 G C 0.912 175.878 174.900 0.111 0.000 0.978 182 G CA 0.113 45.275 45.100 0.104 0.000 0.632 182 G HN 0.374 nan 8.290 nan 0.000 0.537 183 F N 0.600 120.503 119.950 -0.078 0.000 2.051 183 F HA 0.019 4.543 4.527 -0.005 0.000 0.296 183 F C 2.819 178.608 175.800 -0.019 0.000 1.122 183 F CA 2.196 60.139 58.000 -0.095 0.000 1.201 183 F CB -0.758 38.157 39.000 -0.140 0.000 0.978 183 F HN 0.297 nan 8.300 nan 0.000 0.472 184 Q N 0.634 120.569 119.800 0.225 0.000 2.170 184 Q HA -0.187 4.150 4.340 -0.005 0.000 0.203 184 Q C 1.772 177.872 176.000 0.167 0.000 0.976 184 Q CA 1.691 57.629 55.803 0.226 0.000 0.858 184 Q CB -0.237 28.608 28.738 0.178 0.000 0.907 184 Q HN 0.376 nan 8.270 nan 0.000 0.433 185 E N -0.484 119.769 120.200 0.087 0.000 2.031 185 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 185 E C 1.990 178.569 176.600 -0.035 0.000 0.994 185 E CA 1.708 58.124 56.400 0.027 0.000 0.800 185 E CB -0.397 29.311 29.700 0.014 0.000 0.752 185 E HN 0.523 nan 8.360 nan 0.000 0.447 186 S N -0.144 115.506 115.700 -0.084 0.000 2.406 186 S HA -0.125 4.342 4.470 -0.005 0.000 0.228 186 S C 1.982 176.402 174.600 -0.299 0.000 1.020 186 S CA 0.556 58.623 58.200 -0.221 0.000 0.965 186 S CB -0.443 62.571 63.200 -0.309 0.000 0.798 186 S HN 0.284 nan 8.310 nan 0.000 0.488 187 F N 3.835 123.613 119.950 -0.287 0.000 2.113 187 F HA -0.056 4.468 4.527 -0.005 0.000 0.297 187 F C 2.662 178.368 175.800 -0.158 0.000 1.103 187 F CA 1.693 59.550 58.000 -0.238 0.000 1.248 187 F CB -0.815 38.163 39.000 -0.037 0.000 0.999 187 F HN 0.379 nan 8.300 nan 0.000 0.475 188 S N -0.699 114.943 115.700 -0.098 0.000 2.419 188 S HA -0.159 4.308 4.470 -0.005 0.000 0.233 188 S C 1.892 176.353 174.600 -0.231 0.000 1.016 188 S CA 1.046 59.163 58.200 -0.138 0.000 0.974 188 S CB -1.163 62.062 63.200 0.042 0.000 0.786 188 S HN 0.496 nan 8.310 nan 0.000 0.492 189 S N -0.296 115.243 115.700 -0.268 0.000 2.556 189 S HA 0.297 4.764 4.470 -0.005 0.000 0.216 189 S C 1.463 175.778 174.600 -0.474 0.000 0.970 189 S CA 0.104 58.142 58.200 -0.271 0.000 0.912 189 S CB -0.170 62.921 63.200 -0.182 0.000 0.790 189 S HN 0.338 nan 8.310 nan 0.000 0.504 190 M N 1.324 120.480 119.600 -0.739 0.000 2.160 190 M HA 0.360 4.837 4.480 -0.005 0.000 0.264 190 M C -0.427 174.927 176.300 -1.578 0.000 1.073 190 M CA 1.264 55.839 55.300 -1.208 0.000 1.142 190 M CB -0.257 31.423 32.600 -1.534 0.000 1.358 190 M HN 0.320 nan 8.290 nan 0.000 0.422 191 F N 0.867 120.286 119.950 -0.883 0.000 2.597 191 F HA 0.442 4.967 4.527 -0.003 0.000 0.336 191 F C -2.231 173.450 175.800 -0.199 0.000 1.432 191 F CA -3.034 54.386 58.000 -0.967 0.000 1.120 191 F CB -0.544 37.664 39.000 -1.319 0.000 1.253 191 F HN 0.031 nan 8.300 nan 0.000 0.546 192 P HA 0.008 nan 4.420 nan 0.000 0.272 192 P C 0.091 177.639 177.300 0.413 0.000 1.223 192 P CA -0.026 63.219 63.100 0.241 0.000 0.784 192 P CB 1.128 32.913 31.700 0.142 0.000 0.923 193 E N 2.419 122.766 120.200 0.244 0.000 2.413 193 E HA 0.084 4.431 4.350 -0.005 0.000 0.263 193 E C -1.611 175.062 176.600 0.121 0.000 1.015 193 E CA -0.982 55.526 56.400 0.179 0.000 0.916 193 E CB -0.361 29.415 29.700 0.127 0.000 0.947 193 E HN 0.422 nan 8.360 nan 0.000 0.440 194 P HA 0.184 nan 4.420 nan 0.000 0.282 194 P C 0.052 177.335 177.300 -0.028 0.000 1.262 194 P CA -0.174 62.933 63.100 0.012 0.000 0.773 194 P CB 0.742 32.416 31.700 -0.043 0.000 0.879 195 R N 1.699 122.269 120.500 0.116 0.000 2.280 195 R HA -0.111 4.226 4.340 -0.005 0.000 0.207 195 R C 1.907 178.271 176.300 0.107 0.000 1.043 195 R CA 0.612 56.864 56.100 0.253 0.000 1.006 195 R CB -0.149 30.473 30.300 0.536 0.000 0.885 195 R HN 0.486 nan 8.270 nan 0.000 0.467 196 Q N 1.652 121.436 119.800 -0.027 0.000 2.234 196 Q HA -0.132 4.205 4.340 -0.005 0.000 0.206 196 Q C 1.687 177.585 176.000 -0.170 0.000 0.980 196 Q CA 1.549 57.303 55.803 -0.081 0.000 0.869 196 Q CB -0.013 28.671 28.738 -0.090 0.000 0.912 196 Q HN 0.221 nan 8.270 nan 0.000 0.436 197 R N -1.196 119.074 120.500 -0.384 0.000 2.105 197 R HA -0.170 4.167 4.340 -0.005 0.000 0.239 197 R C 1.946 177.975 176.300 -0.453 0.000 1.135 197 R CA 1.867 57.613 56.100 -0.590 0.000 0.967 197 R CB -0.449 29.197 30.300 -1.091 0.000 0.861 197 R HN 0.466 nan 8.270 nan 0.000 0.442 198 W N 0.357 121.758 121.300 0.169 0.000 2.476 198 W HA 0.067 4.724 4.660 -0.006 0.000 0.281 198 W C 1.894 178.571 176.519 0.263 0.000 1.230 198 W CA -0.229 57.255 57.345 0.231 0.000 1.287 198 W CB -0.135 29.439 29.460 0.189 0.000 1.108 198 W HN -0.021 nan 8.180 nan 0.000 0.567 199 I N 0.641 121.409 120.570 0.329 0.000 2.252 199 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 199 I C 1.795 177.953 176.117 0.068 0.000 1.102 199 I CA 1.336 62.704 61.300 0.114 0.000 1.385 199 I CB -0.492 37.325 38.000 -0.305 0.000 1.064 199 I HN -0.105 nan 8.210 nan 0.000 0.414 200 D N 1.144 121.559 120.400 0.025 0.000 2.144 200 D HA -0.119 4.518 4.640 -0.005 0.000 0.200 200 D C 2.231 178.596 176.300 0.108 0.000 0.978 200 D CA 1.457 55.474 54.000 0.027 0.000 0.833 200 D CB -0.184 40.599 40.800 -0.027 0.000 0.961 200 D HN 0.329 nan 8.370 nan 0.000 0.470 201 A N 0.394 123.324 122.820 0.184 0.000 1.930 201 A HA -0.043 4.274 4.320 -0.005 0.000 0.217 201 A C 2.230 179.995 177.584 0.301 0.000 1.175 201 A CA 0.695 52.890 52.037 0.262 0.000 0.627 201 A CB -0.611 18.636 19.000 0.413 0.000 0.815 201 A HN 0.206 nan 8.150 nan 0.000 0.443 202 L N -0.617 120.816 121.223 0.350 0.000 2.395 202 L HA 0.098 4.435 4.340 -0.005 0.000 0.218 202 L C 1.522 178.533 176.870 0.235 0.000 1.130 202 L CA 0.064 55.106 54.840 0.338 0.000 0.826 202 L CB -0.456 41.851 42.059 0.414 0.000 0.941 202 L HN 0.401 nan 8.230 nan 0.000 0.451 203 A N -0.480 122.456 122.820 0.193 0.000 2.332 203 A HA 0.500 4.817 4.320 -0.005 0.000 0.258 203 A C 0.184 177.846 177.584 0.129 0.000 1.087 203 A CA -0.106 52.023 52.037 0.152 0.000 0.802 203 A CB 0.529 19.601 19.000 0.119 0.000 1.042 203 A HN 0.121 nan 8.150 nan 0.000 0.489 204 S N -0.106 115.662 115.700 0.112 0.000 2.568 204 S HA 0.577 5.044 4.470 -0.005 0.000 0.302 204 S C 0.324 174.970 174.600 0.077 0.000 1.082 204 S CA -0.266 57.989 58.200 0.092 0.000 1.009 204 S CB 1.514 64.767 63.200 0.088 0.000 1.069 204 S HN 1.151 nan 8.310 nan 0.000 0.500 205 S N 1.285 117.023 115.700 0.062 0.000 2.579 205 S HA 0.135 4.602 4.470 -0.005 0.000 0.275 205 S C 0.371 175.000 174.600 0.048 0.000 1.345 205 S CA -0.363 57.868 58.200 0.051 0.000 1.031 205 S CB 0.313 63.537 63.200 0.041 0.000 0.892 205 S HN 0.618 nan 8.310 nan 0.000 0.529 206 D N 1.708 122.134 120.400 0.043 0.000 2.149 206 D HA -0.102 4.535 4.640 -0.005 0.000 0.198 206 D C 1.733 178.053 176.300 0.033 0.000 0.990 206 D CA 1.604 55.627 54.000 0.038 0.000 0.839 206 D CB -0.361 40.458 40.800 0.032 0.000 0.948 206 D HN 0.728 nan 8.370 nan 0.000 0.460 207 E N 0.830 121.048 120.200 0.030 0.000 2.058 207 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 207 E C 1.694 178.310 176.600 0.027 0.000 0.997 207 E CA 1.038 57.454 56.400 0.025 0.000 0.801 207 E CB -0.249 29.464 29.700 0.022 0.000 0.746 207 E HN 0.259 nan 8.360 nan 0.000 0.450 208 D N -0.069 120.350 120.400 0.032 0.000 2.117 208 D HA -0.066 4.571 4.640 -0.005 0.000 0.198 208 D C 2.009 178.332 176.300 0.038 0.000 0.982 208 D CA 0.686 54.705 54.000 0.033 0.000 0.828 208 D CB -0.207 40.616 40.800 0.038 0.000 0.967 208 D HN 0.168 nan 8.370 nan 0.000 0.464 209 I N 0.814 121.410 120.570 0.044 0.000 2.264 209 I HA -0.258 3.909 4.170 -0.005 0.000 0.248 209 I C 2.065 178.206 176.117 0.041 0.000 1.111 209 I CA 1.109 62.437 61.300 0.048 0.000 1.382 209 I CB -0.172 37.860 38.000 0.052 0.000 1.060 209 I HN -0.047 nan 8.210 nan 0.000 0.418 210 K N 0.248 120.668 120.400 0.034 0.000 2.280 210 K HA -0.140 4.177 4.320 -0.005 0.000 0.202 210 K C 1.921 178.537 176.600 0.028 0.000 1.047 210 K CA 1.790 58.094 56.287 0.029 0.000 0.942 210 K CB -0.248 32.266 32.500 0.024 0.000 0.739 210 K HN 0.506 nan 8.250 nan 0.000 0.457 211 T N -1.135 113.436 114.554 0.029 0.000 3.088 211 T HA 0.099 4.446 4.350 -0.005 0.000 0.259 211 T C 0.716 175.435 174.700 0.031 0.000 1.122 211 T CA -0.143 61.973 62.100 0.026 0.000 1.095 211 T CB -0.196 68.686 68.868 0.022 0.000 0.930 211 T HN -0.030 nan 8.240 nan 0.000 0.508 212 L N 3.271 124.517 121.223 0.039 0.000 2.513 212 L HA 0.196 4.533 4.340 -0.005 0.000 0.272 212 L C -0.942 175.956 176.870 0.046 0.000 1.187 212 L CA -1.201 53.667 54.840 0.047 0.000 0.895 212 L CB 0.583 42.676 42.059 0.056 0.000 1.147 212 L HN 0.150 nan 8.230 nan 0.000 0.483 213 P HA 0.052 nan 4.420 nan 0.000 0.264 213 P C -0.360 176.974 177.300 0.057 0.000 1.259 213 P CA -0.122 63.005 63.100 0.045 0.000 0.841 213 P CB 0.301 32.023 31.700 0.037 0.000 1.232 214 N N 1.628 120.370 118.700 0.071 0.000 2.492 214 N HA 0.047 4.784 4.740 -0.005 0.000 0.262 214 N C 0.350 175.932 175.510 0.119 0.000 1.202 214 N CA 0.175 53.281 53.050 0.093 0.000 0.926 214 N CB 0.134 38.687 38.487 0.110 0.000 1.078 214 N HN -0.015 nan 8.380 nan 0.000 0.454 215 E N 1.054 121.334 120.200 0.133 0.000 2.376 215 E HA 0.091 4.438 4.350 -0.005 0.000 0.266 215 E C -0.394 176.425 176.600 0.366 0.000 1.009 215 E CA 0.523 57.044 56.400 0.202 0.000 0.902 215 E CB 0.457 30.235 29.700 0.131 0.000 0.972 215 E HN 0.490 nan 8.360 nan 0.000 0.439 216 T N 2.984 117.717 114.554 0.299 0.000 2.893 216 T HA 0.428 4.775 4.350 -0.005 0.000 0.293 216 T C -0.818 173.799 174.700 -0.138 0.000 1.027 216 T CA -0.682 61.527 62.100 0.181 0.000 0.988 216 T CB 1.244 70.167 68.868 0.092 0.000 1.043 216 T HN 0.197 nan 8.240 nan 0.000 0.461 217 L N 3.876 124.829 121.223 -0.449 0.000 2.342 217 L HA 0.636 4.973 4.340 -0.005 0.000 0.276 217 L C -1.280 175.405 176.870 -0.308 0.000 0.997 217 L CA -0.602 53.837 54.840 -0.669 0.000 0.838 217 L CB 0.411 41.624 42.059 -1.410 0.000 1.224 217 L HN 0.629 nan 8.230 nan 0.000 0.416 218 I N 6.327 126.791 120.570 -0.177 0.000 2.315 218 I HA 0.408 4.575 4.170 -0.005 0.000 0.291 218 I C -0.326 175.773 176.117 -0.030 0.000 1.006 218 I CA -0.263 61.002 61.300 -0.058 0.000 1.265 218 I CB 1.083 39.069 38.000 -0.022 0.000 1.387 218 I HN 0.497 nan 8.210 nan 0.000 0.475 219 I N 5.584 126.183 120.570 0.047 0.000 2.509 219 I HA 0.469 4.636 4.170 -0.005 0.000 0.293 219 I C -0.700 175.517 176.117 0.167 0.000 1.020 219 I CA -0.583 60.781 61.300 0.105 0.000 1.088 219 I CB 2.041 40.171 38.000 0.216 0.000 1.267 219 I HN 0.592 nan 8.210 nan 0.000 0.430 220 H N 2.102 121.212 119.070 0.066 0.000 3.046 220 H HA 0.580 5.133 4.556 -0.005 0.000 0.361 220 H C -0.504 174.888 175.328 0.108 0.000 1.235 220 H CA -0.506 55.584 56.048 0.069 0.000 1.146 220 H CB 2.188 31.948 29.762 -0.004 0.000 1.859 220 H HN 0.686 nan 8.280 nan 0.000 0.548 221 G N 1.929 110.831 108.800 0.169 0.000 2.335 221 G HA2 0.193 4.150 3.960 -0.005 0.000 0.316 221 G HA3 0.193 4.150 3.960 -0.005 0.000 0.316 221 G C 0.612 175.635 174.900 0.204 0.000 1.129 221 G CA -0.556 44.660 45.100 0.192 0.000 0.899 221 G HN 0.799 nan 8.290 nan 0.000 0.448 222 R N 1.464 122.027 120.500 0.105 0.000 2.113 222 R HA -0.164 4.173 4.340 -0.005 0.000 0.244 222 R C 1.243 177.564 176.300 0.036 0.000 1.142 222 R CA 1.949 58.072 56.100 0.038 0.000 0.953 222 R CB 0.072 30.359 30.300 -0.023 0.000 0.860 222 R HN 0.527 nan 8.270 nan 0.000 0.438 223 E N 0.864 121.084 120.200 0.034 0.000 2.445 223 E HA 0.012 4.359 4.350 -0.005 0.000 0.189 223 E C -0.688 175.932 176.600 0.034 0.000 1.069 223 E CA -0.032 56.399 56.400 0.053 0.000 0.871 223 E CB -0.000 29.782 29.700 0.137 0.000 0.991 223 E HN 0.237 nan 8.360 nan 0.000 0.481 224 D N 1.238 121.663 120.400 0.043 0.000 2.502 224 D HA -0.097 4.540 4.640 -0.005 0.000 0.249 224 D C 0.341 176.574 176.300 -0.112 0.000 1.188 224 D CA 0.573 54.556 54.000 -0.027 0.000 0.890 224 D CB 0.726 41.553 40.800 0.045 0.000 1.140 224 D HN 0.206 nan 8.370 nan 0.000 0.505 225 Q N 2.121 121.798 119.800 -0.205 0.000 2.408 225 Q HA 0.041 4.378 4.340 -0.005 0.000 0.205 225 Q C 1.598 177.407 176.000 -0.319 0.000 0.919 225 Q CA 0.089 55.763 55.803 -0.215 0.000 0.932 225 Q CB 0.866 29.495 28.738 -0.182 0.000 1.058 225 Q HN 0.380 nan 8.270 nan 0.000 0.517 226 V N -0.428 119.172 119.914 -0.524 0.000 2.403 226 V HA 0.031 4.148 4.120 -0.005 0.000 0.239 226 V C 0.781 176.563 176.094 -0.519 0.000 1.041 226 V CA 0.644 62.555 62.300 -0.649 0.000 1.051 226 V CB 0.530 31.641 31.823 -1.187 0.000 0.704 226 V HN -0.052 nan 8.190 nan 0.000 0.472 227 V N 3.401 122.975 119.914 -0.566 0.000 2.384 227 V HA 0.378 4.495 4.120 -0.005 0.000 0.287 227 V C -2.438 173.478 176.094 -0.297 0.000 1.020 227 V CA -1.946 60.038 62.300 -0.527 0.000 0.850 227 V CB 1.456 33.076 31.823 -0.339 0.000 0.987 227 V HN 0.312 nan 8.190 nan 0.000 0.436 228 P HA 0.035 nan 4.420 nan 0.000 0.268 228 P C 0.782 177.848 177.300 -0.389 0.000 1.205 228 P CA -0.223 62.703 63.100 -0.289 0.000 0.771 228 P CB 1.384 32.917 31.700 -0.278 0.000 0.858 229 L N 4.095 125.064 121.223 -0.423 0.000 2.081 229 L HA -0.231 4.106 4.340 -0.005 0.000 0.212 229 L C 2.405 178.968 176.870 -0.512 0.000 1.080 229 L CA 2.688 57.073 54.840 -0.759 0.000 0.754 229 L CB -1.626 40.212 42.059 -0.367 0.000 0.893 229 L HN 0.490 nan 8.230 nan 0.000 0.433 230 S N -2.017 113.501 115.700 -0.304 0.000 2.402 230 S HA -0.261 4.206 4.470 -0.005 0.000 0.233 230 S C 2.156 176.650 174.600 -0.177 0.000 1.030 230 S CA 1.464 59.548 58.200 -0.193 0.000 1.003 230 S CB -1.172 61.955 63.200 -0.122 0.000 0.813 230 S HN 0.630 nan 8.310 nan 0.000 0.477 231 S N 1.337 116.894 115.700 -0.239 0.000 2.368 231 S HA -0.074 4.393 4.470 -0.005 0.000 0.225 231 S C 2.046 176.586 174.600 -0.099 0.000 1.030 231 S CA 1.521 59.632 58.200 -0.148 0.000 0.999 231 S CB -0.821 62.223 63.200 -0.260 0.000 0.844 231 S HN 0.614 nan 8.310 nan 0.000 0.459 232 S N 1.242 116.832 115.700 -0.183 0.000 2.406 232 S HA 0.166 4.633 4.470 -0.005 0.000 0.228 232 S C 1.727 176.273 174.600 -0.090 0.000 1.020 232 S CA 0.829 58.978 58.200 -0.083 0.000 0.965 232 S CB -0.359 62.811 63.200 -0.050 0.000 0.798 232 S HN 0.465 nan 8.310 nan 0.000 0.488 233 L N 0.866 122.007 121.223 -0.136 0.000 2.083 233 L HA -0.081 4.256 4.340 -0.005 0.000 0.209 233 L C 2.672 179.509 176.870 -0.056 0.000 1.083 233 L CA 1.081 55.863 54.840 -0.097 0.000 0.752 233 L CB -0.378 41.616 42.059 -0.109 0.000 0.899 233 L HN 0.184 nan 8.230 nan 0.000 0.433 234 R N 0.860 121.333 120.500 -0.044 0.000 2.075 234 R HA -0.091 4.246 4.340 -0.005 0.000 0.232 234 R C 2.124 178.426 176.300 0.004 0.000 1.126 234 R CA 1.488 57.581 56.100 -0.012 0.000 0.963 234 R CB -0.692 29.612 30.300 0.007 0.000 0.858 234 R HN 0.237 nan 8.270 nan 0.000 0.435 235 L N -0.634 120.595 121.223 0.010 0.000 2.083 235 L HA -0.044 4.293 4.340 -0.005 0.000 0.209 235 L C 2.299 179.175 176.870 0.011 0.000 1.083 235 L CA 1.513 56.368 54.840 0.025 0.000 0.752 235 L CB -0.798 41.285 42.059 0.040 0.000 0.899 235 L HN 0.461 nan 8.230 nan 0.000 0.433 236 G N -0.568 108.227 108.800 -0.008 0.000 2.471 236 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.219 236 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.219 236 G C 1.383 176.276 174.900 -0.012 0.000 1.125 236 G CA 0.337 45.427 45.100 -0.016 0.000 0.775 236 G HN 0.456 nan 8.290 nan 0.000 0.548 237 E N -0.384 119.811 120.200 -0.009 0.000 2.318 237 E HA 0.149 4.496 4.350 -0.005 0.000 0.193 237 E C 2.263 178.866 176.600 0.005 0.000 0.998 237 E CA 0.012 56.409 56.400 -0.005 0.000 0.859 237 E CB 0.087 29.783 29.700 -0.007 0.000 0.812 237 E HN 0.391 nan 8.360 nan 0.000 0.492 238 L N 0.614 121.844 121.223 0.012 0.000 2.221 238 L HA 0.140 4.477 4.340 -0.005 0.000 0.202 238 L C 1.063 177.947 176.870 0.024 0.000 1.074 238 L CA 0.201 55.053 54.840 0.020 0.000 0.795 238 L CB 0.148 42.224 42.059 0.028 0.000 0.960 238 L HN 0.018 nan 8.230 nan 0.000 0.458 239 I N 0.878 121.463 120.570 0.025 0.000 2.396 239 I HA -0.051 4.116 4.170 -0.005 0.000 0.289 239 I C 0.971 177.104 176.117 0.026 0.000 1.056 239 I CA -0.088 61.230 61.300 0.031 0.000 1.365 239 I CB 1.195 39.217 38.000 0.036 0.000 1.407 239 I HN 0.078 nan 8.210 nan 0.000 0.509 240 D N 5.492 125.909 120.400 0.029 0.000 2.095 240 D HA -0.158 4.479 4.640 -0.005 0.000 0.192 240 D C 1.119 177.437 176.300 0.030 0.000 0.990 240 D CA 1.679 55.694 54.000 0.026 0.000 0.836 240 D CB 0.276 41.092 40.800 0.026 0.000 0.979 240 D HN 0.396 nan 8.370 nan 0.000 0.447 241 R N 0.158 120.683 120.500 0.042 0.000 4.138 241 R HA 0.520 4.857 4.340 -0.005 0.000 0.206 241 R C -0.673 175.665 176.300 0.064 0.000 1.667 241 R CA -0.349 55.783 56.100 0.054 0.000 1.481 241 R CB 0.495 30.835 30.300 0.068 0.000 1.388 241 R HN 0.082 nan 8.270 nan 0.000 0.776 242 A N 1.191 124.031 122.820 0.035 0.000 2.384 242 A HA 0.543 4.860 4.320 -0.005 0.000 0.312 242 A C -0.738 176.833 177.584 -0.020 0.000 1.113 242 A CA -0.691 51.351 52.037 0.010 0.000 0.779 242 A CB 1.593 20.594 19.000 0.001 0.000 1.307 242 A HN 0.401 nan 8.150 nan 0.000 0.436 243 Q N -0.471 119.286 119.800 -0.071 0.000 2.397 243 Q HA 0.621 4.958 4.340 -0.005 0.000 0.275 243 Q C -1.791 174.144 176.000 -0.108 0.000 1.090 243 Q CA -0.801 54.949 55.803 -0.089 0.000 0.809 243 Q CB 2.803 31.466 28.738 -0.125 0.000 1.362 243 Q HN 0.621 nan 8.270 nan 0.000 0.431 244 L N 1.157 122.327 121.223 -0.089 0.000 2.385 244 L HA 0.519 4.856 4.340 -0.005 0.000 0.273 244 L C -1.763 175.048 176.870 -0.098 0.000 0.990 244 L CA -0.252 54.534 54.840 -0.089 0.000 0.821 244 L CB 1.648 43.656 42.059 -0.085 0.000 1.279 244 L HN 0.694 nan 8.230 nan 0.000 0.412 245 H N 3.362 122.301 119.070 -0.218 0.000 2.727 245 H HA 0.719 5.272 4.556 -0.005 0.000 0.330 245 H C -1.610 173.497 175.328 -0.369 0.000 0.986 245 H CA -0.496 55.356 56.048 -0.326 0.000 1.251 245 H CB 1.581 31.087 29.762 -0.426 0.000 1.493 245 H HN 0.455 nan 8.280 nan 0.000 0.515 246 V N 6.299 125.885 119.914 -0.546 0.000 2.384 246 V HA 0.268 4.385 4.120 -0.005 0.000 0.287 246 V C -0.584 175.286 176.094 -0.373 0.000 1.020 246 V CA -0.668 61.441 62.300 -0.319 0.000 0.850 246 V CB 0.712 32.424 31.823 -0.184 0.000 0.987 246 V HN 0.596 nan 8.190 nan 0.000 0.436 247 F N 2.855 122.809 119.950 0.007 0.000 2.411 247 F HA 0.645 5.169 4.527 -0.005 0.000 0.350 247 F C 1.137 176.900 175.800 -0.062 0.000 1.114 247 F CA -0.324 57.678 58.000 0.003 0.000 1.135 247 F CB 1.204 40.243 39.000 0.066 0.000 1.120 247 F HN 0.584 nan 8.300 nan 0.000 0.495 248 G N 1.837 110.691 108.800 0.089 0.000 2.507 248 G HA2 0.414 4.371 3.960 -0.005 0.000 0.271 248 G HA3 0.414 4.371 3.960 -0.005 0.000 0.271 248 G C -0.061 174.736 174.900 -0.171 0.000 1.189 248 G CA -0.879 44.190 45.100 -0.051 0.000 0.859 248 G HN 0.786 nan 8.290 nan 0.000 0.542 249 R N -2.101 118.129 120.500 -0.451 0.000 3.264 249 R HA -0.189 4.148 4.340 -0.005 0.000 0.251 249 R C -0.457 175.405 176.300 -0.730 0.000 0.971 249 R CA 0.651 56.083 56.100 -1.114 0.000 0.658 249 R CB -2.185 27.723 30.300 -0.653 0.000 1.095 249 R HN 0.530 nan 8.270 nan 0.000 0.443 250 C N -0.859 118.211 119.300 -0.384 0.000 2.811 250 C HA 0.695 5.152 4.460 -0.005 0.000 0.352 250 C C 1.127 176.151 174.990 0.056 0.000 1.098 250 C CA 0.112 59.103 59.018 -0.046 0.000 1.295 250 C CB 1.338 29.103 27.740 0.041 0.000 1.758 250 C HN 0.649 nan 8.230 nan 0.000 0.488 251 G N 2.028 110.902 108.800 0.124 0.000 2.714 251 G HA2 0.239 4.196 3.960 -0.005 0.000 0.197 251 G HA3 0.239 4.196 3.960 -0.005 0.000 0.197 251 G C 0.720 175.657 174.900 0.061 0.000 1.449 251 G CA 0.474 45.621 45.100 0.078 0.000 1.065 251 G HN 0.925 nan 8.290 nan 0.000 0.575 252 H N -1.047 117.930 119.070 -0.155 0.000 2.389 252 H HA -0.015 4.538 4.556 -0.005 0.000 0.299 252 H C 1.110 176.457 175.328 0.031 0.000 1.081 252 H CA 0.596 56.525 56.048 -0.198 0.000 1.345 252 H CB -0.065 29.407 29.762 -0.483 0.000 1.393 252 H HN 0.340 nan 8.280 nan 0.000 0.520 253 W N 2.920 124.218 121.300 -0.004 0.000 2.109 253 W HA 0.013 4.670 4.660 -0.005 0.000 0.440 253 W C 1.547 177.942 176.519 -0.207 0.000 0.728 253 W CA 0.917 58.195 57.345 -0.111 0.000 2.416 253 W CB -1.690 27.749 29.460 -0.035 0.000 0.796 253 W HN 0.371 nan 8.180 nan 0.000 0.528 254 T N -1.981 112.538 114.554 -0.058 0.000 2.699 254 T HA -0.337 4.010 4.350 -0.005 0.000 0.268 254 T C 1.820 176.282 174.700 -0.396 0.000 1.036 254 T CA 1.792 63.810 62.100 -0.137 0.000 1.147 254 T CB -0.142 68.755 68.868 0.048 0.000 0.862 254 T HN 0.330 nan 8.240 nan 0.000 0.446 255 Q N 0.800 120.180 119.800 -0.700 0.000 2.364 255 Q HA -0.040 4.297 4.340 -0.005 0.000 0.207 255 Q C 2.016 177.748 176.000 -0.446 0.000 0.970 255 Q CA 0.981 56.236 55.803 -0.914 0.000 0.888 255 Q CB -0.347 27.822 28.738 -0.948 0.000 0.951 255 Q HN 0.551 nan 8.270 nan 0.000 0.469 256 I N 0.605 120.954 120.570 -0.368 0.000 2.810 256 I HA 0.044 4.211 4.170 -0.005 0.000 0.262 256 I C 1.939 177.950 176.117 -0.176 0.000 1.131 256 I CA 0.599 61.697 61.300 -0.336 0.000 1.453 256 I CB -0.549 37.087 38.000 -0.608 0.000 1.161 256 I HN 0.197 nan 8.210 nan 0.000 0.444 257 E N 0.474 120.632 120.200 -0.070 0.000 2.318 257 E HA -0.031 4.316 4.350 -0.005 0.000 0.193 257 E C 0.570 177.098 176.600 -0.119 0.000 0.998 257 E CA 0.485 56.876 56.400 -0.015 0.000 0.859 257 E CB 0.402 30.163 29.700 0.102 0.000 0.812 257 E HN 0.363 nan 8.360 nan 0.000 0.492 258 Q N 0.020 119.677 119.800 -0.239 0.000 2.215 258 Q HA 0.157 4.494 4.340 -0.005 0.000 0.337 258 Q C 0.625 176.484 176.000 -0.235 0.000 0.887 258 Q CA 0.009 55.590 55.803 -0.370 0.000 1.134 258 Q CB 1.168 29.348 28.738 -0.929 0.000 1.303 258 Q HN 0.093 nan 8.270 nan 0.000 0.421 259 T N 1.084 115.558 114.554 -0.133 0.000 2.565 259 T HA -0.206 4.141 4.350 -0.005 0.000 0.265 259 T C 1.155 175.888 174.700 0.056 0.000 1.082 259 T CA 2.086 64.165 62.100 -0.036 0.000 1.173 259 T CB 0.032 68.868 68.868 -0.053 0.000 0.864 259 T HN 0.337 nan 8.240 nan 0.000 0.425 260 D N 0.595 121.005 120.400 0.016 0.000 2.117 260 D HA -0.048 4.589 4.640 -0.005 0.000 0.197 260 D C 2.427 178.759 176.300 0.053 0.000 0.987 260 D CA 0.996 55.021 54.000 0.041 0.000 0.829 260 D CB -0.320 40.493 40.800 0.023 0.000 0.961 260 D HN 0.358 nan 8.370 nan 0.000 0.460 261 R N -0.465 120.050 120.500 0.025 0.000 2.081 261 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 261 R C 2.291 178.682 176.300 0.151 0.000 1.131 261 R CA 0.709 56.855 56.100 0.076 0.000 0.960 261 R CB -0.424 29.921 30.300 0.075 0.000 0.856 261 R HN 0.182 nan 8.270 nan 0.000 0.436 262 F N 2.255 122.197 119.950 -0.014 0.000 2.075 262 F HA -0.180 4.343 4.527 -0.005 0.000 0.297 262 F C 1.829 177.645 175.800 0.025 0.000 1.113 262 F CA 1.507 59.545 58.000 0.064 0.000 1.218 262 F CB -0.196 38.816 39.000 0.019 0.000 0.984 262 F HN -0.067 nan 8.300 nan 0.000 0.472 263 N N 0.600 119.408 118.700 0.180 0.000 2.104 263 N HA -0.160 4.577 4.740 -0.005 0.000 0.190 263 N C 1.994 177.485 175.510 -0.032 0.000 1.024 263 N CA 1.398 54.494 53.050 0.076 0.000 0.853 263 N CB -0.509 38.076 38.487 0.163 0.000 1.008 263 N HN 0.343 nan 8.380 nan 0.000 0.424 264 R N 0.100 120.592 120.500 -0.013 0.000 2.073 264 R HA -0.057 4.280 4.340 -0.005 0.000 0.234 264 R C 2.085 178.315 176.300 -0.116 0.000 1.134 264 R CA 0.791 56.869 56.100 -0.036 0.000 0.952 264 R CB -0.488 29.805 30.300 -0.012 0.000 0.850 264 R HN 0.119 nan 8.270 nan 0.000 0.433 265 L N 0.457 121.573 121.223 -0.177 0.000 2.017 265 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 265 L C 2.095 178.759 176.870 -0.343 0.000 1.073 265 L CA 1.559 56.238 54.840 -0.269 0.000 0.745 265 L CB -0.292 41.553 42.059 -0.357 0.000 0.894 265 L HN -0.052 nan 8.230 nan 0.000 0.432 266 V N -1.555 118.070 119.914 -0.480 0.000 2.307 266 V HA -0.253 3.864 4.120 -0.005 0.000 0.245 266 V C 2.431 178.193 176.094 -0.554 0.000 1.045 266 V CA 1.578 63.490 62.300 -0.647 0.000 1.024 266 V CB -0.404 30.972 31.823 -0.746 0.000 0.651 266 V HN 0.301 nan 8.190 nan 0.000 0.449 267 V N 0.016 119.790 119.914 -0.235 0.000 2.343 267 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 267 V C 2.416 178.487 176.094 -0.039 0.000 1.051 267 V CA 2.100 64.392 62.300 -0.013 0.000 1.036 267 V CB -0.663 31.214 31.823 0.089 0.000 0.654 267 V HN 0.631 nan 8.190 nan 0.000 0.451 268 E N -0.637 119.505 120.200 -0.097 0.000 2.106 268 E HA -0.215 4.132 4.350 -0.005 0.000 0.192 268 E C 2.066 178.639 176.600 -0.045 0.000 0.984 268 E CA 1.333 57.689 56.400 -0.073 0.000 0.806 268 E CB -0.232 29.423 29.700 -0.075 0.000 0.750 268 E HN 0.605 nan 8.360 nan 0.000 0.458 269 F N 1.136 120.909 119.950 -0.294 0.000 2.095 269 F HA -0.215 4.308 4.527 -0.005 0.000 0.298 269 F C 1.774 177.446 175.800 -0.213 0.000 1.104 269 F CA 1.323 59.131 58.000 -0.320 0.000 1.232 269 F CB -0.246 38.435 39.000 -0.532 0.000 0.987 269 F HN -0.094 nan 8.300 nan 0.000 0.475 270 F N 0.815 120.550 119.950 -0.358 0.000 2.259 270 F HA -0.075 4.449 4.527 -0.005 0.000 0.298 270 F C 2.263 177.970 175.800 -0.155 0.000 1.088 270 F CA 1.141 58.815 58.000 -0.545 0.000 1.358 270 F CB -1.793 36.779 39.000 -0.713 0.000 1.040 270 F HN 0.094 nan 8.300 nan 0.000 0.505 271 N N 0.169 118.967 118.700 0.163 0.000 2.272 271 N HA -0.181 4.556 4.740 -0.005 0.000 0.185 271 N C 1.549 177.073 175.510 0.025 0.000 1.014 271 N CA 0.924 54.044 53.050 0.116 0.000 0.870 271 N CB -0.201 38.285 38.487 -0.002 0.000 0.975 271 N HN 0.423 nan 8.380 nan 0.000 0.433 272 E N 0.956 121.133 120.200 -0.038 0.000 2.153 272 E HA -0.088 4.259 4.350 -0.005 0.000 0.194 272 E C 0.908 177.484 176.600 -0.041 0.000 0.988 272 E CA 0.309 56.677 56.400 -0.053 0.000 0.811 272 E CB 0.036 29.684 29.700 -0.087 0.000 0.746 272 E HN 0.347 nan 8.360 nan 0.000 0.466 273 A N 0.000 122.795 122.820 -0.041 0.000 2.254 273 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 273 A CA 0.000 52.041 52.037 0.006 0.000 0.836 273 A CB 0.000 19.039 19.000 0.066 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486