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 2ak4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.773 174.900 -0.211 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 S N 1.428 116.957 115.700 -0.285 0.000 2.499 2 S HA 0.748 5.216 4.470 -0.003 0.000 0.279 2 S C -0.627 173.737 174.600 -0.393 0.000 1.219 2 S CA -0.443 57.628 58.200 -0.215 0.000 1.062 2 S CB 1.104 64.243 63.200 -0.103 0.000 0.978 2 S HN 0.541 nan 8.310 nan 0.000 0.489 3 H N 0.997 120.089 119.070 0.036 0.000 2.797 3 H HA 0.727 5.281 4.556 -0.003 0.000 0.372 3 H C -0.449 174.923 175.328 0.073 0.000 1.168 3 H CA -0.615 55.466 56.048 0.055 0.000 1.163 3 H CB 2.182 31.973 29.762 0.048 0.000 1.778 3 H HN 0.886 nan 8.280 nan 0.000 0.551 4 S N 1.356 117.195 115.700 0.231 0.000 2.564 4 S HA 0.602 5.070 4.470 -0.003 0.000 0.274 4 S C -0.707 174.030 174.600 0.229 0.000 1.124 4 S CA -0.977 57.337 58.200 0.190 0.000 0.869 4 S CB 2.737 66.016 63.200 0.132 0.000 1.105 4 S HN 0.597 nan 8.310 nan 0.000 0.472 5 M N 2.184 121.924 119.600 0.233 0.000 2.393 5 M HA 0.636 5.114 4.480 -0.003 0.000 0.316 5 M C -1.505 174.930 176.300 0.225 0.000 1.087 5 M CA -0.406 55.068 55.300 0.291 0.000 0.937 5 M CB 1.523 34.342 32.600 0.365 0.000 1.668 5 M HN 0.757 nan 8.290 nan 0.000 0.438 6 R N 3.485 124.089 120.500 0.173 0.000 2.621 6 R HA 0.445 4.783 4.340 -0.003 0.000 0.284 6 R C -2.094 174.077 176.300 -0.214 0.000 0.998 6 R CA -0.556 55.507 56.100 -0.061 0.000 0.895 6 R CB 1.948 32.185 30.300 -0.106 0.000 1.195 6 R HN 0.711 nan 8.270 nan 0.000 0.450 7 Y N 1.378 121.378 120.300 -0.501 0.000 2.409 7 Y HA 0.499 5.047 4.550 -0.003 0.000 0.339 7 Y C -0.258 175.261 175.900 -0.636 0.000 1.033 7 Y CA -0.557 57.294 58.100 -0.414 0.000 1.094 7 Y CB 1.595 39.724 38.460 -0.552 0.000 1.210 7 Y HN 0.364 nan 8.280 nan 0.000 0.456 8 F N 2.976 122.986 119.950 0.100 0.000 2.460 8 F HA 0.402 4.928 4.527 -0.003 0.000 0.341 8 F C -1.128 174.818 175.800 0.242 0.000 1.130 8 F CA -1.230 56.824 58.000 0.090 0.000 0.962 8 F CB 0.706 39.750 39.000 0.074 0.000 1.171 8 F HN 0.281 nan 8.300 nan 0.000 0.436 9 Y N 1.184 121.548 120.300 0.108 0.000 2.342 9 Y HA 0.578 5.127 4.550 -0.003 0.000 0.334 9 Y C 0.325 176.122 175.900 -0.171 0.000 1.067 9 Y CA -1.814 56.195 58.100 -0.152 0.000 1.128 9 Y CB 1.857 40.290 38.460 -0.046 0.000 1.200 9 Y HN 0.373 nan 8.280 nan 0.000 0.464 10 T N 2.623 117.050 114.554 -0.211 0.000 2.840 10 T HA 0.723 5.071 4.350 -0.003 0.000 0.287 10 T C -0.710 173.859 174.700 -0.220 0.000 0.991 10 T CA -0.684 61.334 62.100 -0.136 0.000 0.964 10 T CB 1.094 69.914 68.868 -0.081 0.000 0.954 10 T HN 0.673 nan 8.240 nan 0.000 0.438 11 A N 4.291 127.069 122.820 -0.070 0.000 2.291 11 A HA 0.829 5.147 4.320 -0.003 0.000 0.311 11 A C -0.492 177.157 177.584 0.109 0.000 1.224 11 A CA -0.726 51.346 52.037 0.059 0.000 0.821 11 A CB 0.854 19.942 19.000 0.147 0.000 1.172 11 A HN 0.861 nan 8.150 nan 0.000 0.494 12 M N 3.535 123.189 119.600 0.090 0.000 2.259 12 M HA 0.479 4.958 4.480 -0.003 0.000 0.304 12 M C -0.152 176.198 176.300 0.083 0.000 1.019 12 M CA -0.334 55.008 55.300 0.071 0.000 0.922 12 M CB 1.795 34.407 32.600 0.020 0.000 1.600 12 M HN 0.780 nan 8.290 nan 0.000 0.433 13 S N 5.294 121.050 115.700 0.093 0.000 2.585 13 S HA 0.734 5.202 4.470 -0.003 0.000 0.277 13 S C -0.708 173.915 174.600 0.039 0.000 1.241 13 S CA -0.897 57.354 58.200 0.086 0.000 1.041 13 S CB 1.163 64.440 63.200 0.129 0.000 0.987 13 S HN 0.858 nan 8.310 nan 0.000 0.512 14 R N 1.383 121.901 120.500 0.031 0.000 2.599 14 R HA 0.470 4.808 4.340 -0.003 0.000 0.295 14 R C -2.436 173.871 176.300 0.010 0.000 0.963 14 R CA -2.146 53.958 56.100 0.006 0.000 0.883 14 R CB 0.732 31.032 30.300 -0.000 0.000 1.171 14 R HN 0.396 nan 8.270 nan 0.000 0.450 15 P HA -0.101 nan 4.420 nan 0.000 0.219 15 P C 0.708 178.010 177.300 0.004 0.000 1.150 15 P CA 0.861 63.963 63.100 0.003 0.000 0.814 15 P CB 0.108 31.801 31.700 -0.012 0.000 0.787 16 G N 0.318 109.117 108.800 -0.002 0.000 2.653 16 G HA2 0.124 4.082 3.960 -0.003 0.000 0.265 16 G HA3 0.124 4.082 3.960 -0.003 0.000 0.265 16 G C -0.296 174.607 174.900 0.004 0.000 1.237 16 G CA -0.635 44.464 45.100 -0.001 0.000 0.946 16 G HN 0.132 nan 8.290 nan 0.000 0.522 17 R N -0.363 120.139 120.500 0.003 0.000 2.570 17 R HA 0.468 4.806 4.340 -0.003 0.000 0.277 17 R C 0.330 176.633 176.300 0.006 0.000 1.039 17 R CA 1.139 57.242 56.100 0.005 0.000 1.065 17 R CB -0.116 30.186 30.300 0.003 0.000 0.964 17 R HN 1.202 nan 8.270 nan 0.000 0.428 18 G N 2.617 111.423 108.800 0.011 0.000 2.379 18 G HA2 -0.093 3.866 3.960 -0.003 0.000 0.609 18 G HA3 -0.093 3.866 3.960 -0.003 0.000 0.609 18 G C -1.541 173.373 174.900 0.023 0.000 1.484 18 G CA -0.961 44.147 45.100 0.013 0.000 0.921 18 G HN 0.536 nan 8.290 nan 0.000 0.658 19 E N 0.905 121.122 120.200 0.028 0.000 2.373 19 E HA 0.569 4.917 4.350 -0.003 0.000 0.263 19 E C -1.774 174.858 176.600 0.054 0.000 1.073 19 E CA -1.124 55.301 56.400 0.041 0.000 0.894 19 E CB 0.449 30.175 29.700 0.043 0.000 1.008 19 E HN 0.390 nan 8.360 nan 0.000 0.420 20 P HA -0.011 nan 4.420 nan 0.000 0.266 20 P C -0.732 176.633 177.300 0.107 0.000 1.193 20 P CA 0.267 63.423 63.100 0.093 0.000 0.770 20 P CB 0.432 32.205 31.700 0.123 0.000 0.836 21 R N 2.994 123.551 120.500 0.095 0.000 2.312 21 R HA 0.428 4.766 4.340 -0.003 0.000 0.311 21 R C -1.337 175.050 176.300 0.145 0.000 1.004 21 R CA -0.598 55.558 56.100 0.093 0.000 0.902 21 R CB 0.251 30.568 30.300 0.029 0.000 1.073 21 R HN 0.396 nan 8.270 nan 0.000 0.457 22 F N 6.070 126.027 119.950 0.013 0.000 2.467 22 F HA 0.515 5.040 4.527 -0.003 0.000 0.336 22 F C -1.046 174.747 175.800 -0.011 0.000 1.123 22 F CA -0.725 57.269 58.000 -0.010 0.000 0.964 22 F CB 0.944 39.961 39.000 0.028 0.000 1.136 22 F HN 0.358 nan 8.300 nan 0.000 0.447 23 I N 5.717 125.871 120.570 -0.694 0.000 2.498 23 I HA 0.672 4.840 4.170 -0.003 0.000 0.290 23 I C -0.773 174.868 176.117 -0.793 0.000 1.032 23 I CA -0.891 60.088 61.300 -0.534 0.000 1.073 23 I CB 1.880 39.712 38.000 -0.279 0.000 1.251 23 I HN 0.744 nan 8.210 nan 0.000 0.426 24 A N 6.071 128.553 122.820 -0.562 0.000 2.371 24 A HA 0.894 5.212 4.320 -0.003 0.000 0.311 24 A C -0.859 176.642 177.584 -0.139 0.000 1.068 24 A CA -0.587 51.233 52.037 -0.362 0.000 0.744 24 A CB 1.814 20.399 19.000 -0.692 0.000 1.239 24 A HN 0.610 nan 8.150 nan 0.000 0.435 25 V N -0.390 119.575 119.914 0.086 0.000 2.841 25 V HA 0.968 5.087 4.120 -0.003 0.000 0.310 25 V C 0.041 176.174 176.094 0.064 0.000 1.090 25 V CA -0.070 62.242 62.300 0.019 0.000 0.930 25 V CB 1.447 33.272 31.823 0.003 0.000 1.014 25 V HN 1.490 nan 8.190 nan 0.000 0.425 26 G N 2.414 110.997 108.800 -0.362 0.000 2.416 26 G HA2 0.703 4.661 3.960 -0.003 0.000 0.329 26 G HA3 0.703 4.661 3.960 -0.003 0.000 0.329 26 G C -1.883 172.701 174.900 -0.526 0.000 1.173 26 G CA -0.653 43.964 45.100 -0.804 0.000 0.929 26 G HN 0.707 nan 8.290 nan 0.000 0.475 27 Y N 0.360 120.682 120.300 0.037 0.000 2.462 27 Y HA 0.484 5.032 4.550 -0.003 0.000 0.346 27 Y C -0.124 176.083 175.900 0.513 0.000 0.976 27 Y CA -0.769 57.555 58.100 0.374 0.000 1.044 27 Y CB 2.896 41.545 38.460 0.316 0.000 1.230 27 Y HN 0.356 nan 8.280 nan 0.000 0.455 28 V N 4.621 124.938 119.914 0.670 0.000 2.357 28 V HA 0.259 4.377 4.120 -0.003 0.000 0.284 28 V C -0.148 176.216 176.094 0.450 0.000 1.018 28 V CA -0.715 61.847 62.300 0.438 0.000 0.841 28 V CB 0.691 32.661 31.823 0.244 0.000 0.991 28 V HN 0.982 nan 8.190 nan 0.000 0.437 29 D N 3.461 124.083 120.400 0.369 0.000 3.771 29 D HA -0.249 4.389 4.640 -0.003 0.000 0.145 29 D C 0.549 177.056 176.300 0.344 0.000 0.892 29 D CA 1.795 55.979 54.000 0.306 0.000 1.080 29 D CB -0.281 40.713 40.800 0.322 0.000 0.498 29 D HN 0.671 nan 8.370 nan 0.000 0.499 30 D N 0.660 121.267 120.400 0.345 0.000 2.325 30 D HA 0.107 4.746 4.640 -0.003 0.000 0.225 30 D C -0.184 176.554 176.300 0.730 0.000 1.096 30 D CA 0.512 54.755 54.000 0.405 0.000 0.844 30 D CB 0.148 41.016 40.800 0.113 0.000 0.925 30 D HN 0.077 nan 8.370 nan 0.000 0.513 31 T N 1.039 116.031 114.554 0.729 0.000 2.756 31 T HA 0.159 4.507 4.350 -0.003 0.000 0.290 31 T C 0.092 175.007 174.700 0.358 0.000 0.985 31 T CA -0.529 61.915 62.100 0.572 0.000 0.955 31 T CB 2.190 71.388 68.868 0.551 0.000 0.930 31 T HN -0.055 nan 8.240 nan 0.000 0.451 32 Q N 2.693 122.460 119.800 -0.055 0.000 2.313 32 Q HA 0.255 4.594 4.340 -0.003 0.000 0.266 32 Q C -0.154 175.747 176.000 -0.166 0.000 0.989 32 Q CA -0.110 55.361 55.803 -0.554 0.000 0.890 32 Q CB 0.313 28.607 28.738 -0.740 0.000 1.200 32 Q HN 0.848 nan 8.270 nan 0.000 0.396 33 F N 2.328 122.099 119.950 -0.297 0.000 2.784 33 F HA 0.500 5.025 4.527 -0.003 0.000 0.323 33 F C -0.646 175.040 175.800 -0.191 0.000 1.085 33 F CA -0.454 57.340 58.000 -0.342 0.000 1.196 33 F CB 0.726 39.429 39.000 -0.496 0.000 1.053 33 F HN 0.242 nan 8.300 nan 0.000 0.578 34 V N 1.792 121.323 119.914 -0.639 0.000 3.077 34 V HA 0.687 4.805 4.120 -0.003 0.000 0.299 34 V C -1.565 174.386 176.094 -0.238 0.000 1.276 34 V CA -0.852 61.254 62.300 -0.324 0.000 0.993 34 V CB 2.560 34.207 31.823 -0.293 0.000 1.076 34 V HN 0.536 nan 8.190 nan 0.000 0.434 35 R N 4.007 124.467 120.500 -0.067 0.000 2.707 35 R HA 0.803 5.141 4.340 -0.003 0.000 0.272 35 R C -2.151 174.155 176.300 0.010 0.000 1.011 35 R CA -0.642 55.408 56.100 -0.083 0.000 0.893 35 R CB 1.990 32.216 30.300 -0.123 0.000 1.233 35 R HN 0.613 nan 8.270 nan 0.000 0.464 36 F N 1.445 121.226 119.950 -0.281 0.000 2.581 36 F HA 0.488 5.013 4.527 -0.002 0.000 0.311 36 F C -1.732 173.941 175.800 -0.212 0.000 1.113 36 F CA -0.599 57.252 58.000 -0.247 0.000 0.935 36 F CB 2.447 41.164 39.000 -0.473 0.000 1.232 36 F HN 0.734 nan 8.300 nan 0.000 0.445 37 D N 2.550 122.486 120.400 -0.773 0.000 2.788 37 D HA 0.192 4.830 4.640 -0.003 0.000 0.247 37 D C 0.227 176.133 176.300 -0.655 0.000 1.236 37 D CA -0.122 53.573 54.000 -0.508 0.000 0.898 37 D CB 2.138 42.756 40.800 -0.302 0.000 1.401 37 D HN 0.508 nan 8.370 nan 0.000 0.549 38 S N 2.224 117.738 115.700 -0.309 0.000 2.555 38 S HA -0.073 4.396 4.470 -0.003 0.000 0.230 38 S C 0.932 175.473 174.600 -0.099 0.000 0.978 38 S CA 0.432 58.556 58.200 -0.128 0.000 0.934 38 S CB 0.187 63.498 63.200 0.184 0.000 0.766 38 S HN 0.340 nan 8.310 nan 0.000 0.533 39 D N 2.141 122.466 120.400 -0.124 0.000 2.289 39 D HA 0.341 4.979 4.640 -0.003 0.000 0.207 39 D C 1.039 177.282 176.300 -0.095 0.000 0.966 39 D CA 0.599 54.549 54.000 -0.083 0.000 0.868 39 D CB -0.215 40.541 40.800 -0.074 0.000 0.943 39 D HN 0.593 nan 8.370 nan 0.000 0.514 40 A N 0.491 123.227 122.820 -0.141 0.000 2.466 40 A HA 0.401 4.719 4.320 -0.003 0.000 0.238 40 A C 1.659 179.191 177.584 -0.086 0.000 1.074 40 A CA 0.445 52.409 52.037 -0.121 0.000 0.774 40 A CB 0.332 19.236 19.000 -0.159 0.000 1.015 40 A HN 0.158 nan 8.150 nan 0.000 0.498 41 A N 1.705 124.487 122.820 -0.063 0.000 1.859 41 A HA -0.055 4.264 4.320 -0.003 0.000 0.218 41 A C 1.527 179.092 177.584 -0.031 0.000 1.242 41 A CA 2.285 54.298 52.037 -0.040 0.000 0.661 41 A CB -1.220 17.759 19.000 -0.033 0.000 0.842 41 A HN 1.951 nan 8.150 nan 0.000 0.455 42 S N 0.830 116.512 115.700 -0.030 0.000 2.512 42 S HA 0.537 5.005 4.470 -0.003 0.000 0.291 42 S C -2.636 171.951 174.600 -0.022 0.000 1.151 42 S CA -1.548 56.647 58.200 -0.009 0.000 1.120 42 S CB 0.744 63.947 63.200 0.005 0.000 1.029 42 S HN 0.379 nan 8.310 nan 0.000 0.485 43 P HA 0.310 nan 4.420 nan 0.000 0.266 43 P C -0.389 176.917 177.300 0.010 0.000 1.195 43 P CA -0.167 62.839 63.100 -0.158 0.000 0.768 43 P CB 0.439 31.983 31.700 -0.259 0.000 0.838 44 R N 0.907 121.379 120.500 -0.047 0.000 2.626 44 R HA 0.428 4.766 4.340 -0.003 0.000 0.274 44 R C -0.872 175.582 176.300 0.256 0.000 1.031 44 R CA -0.434 55.764 56.100 0.162 0.000 0.898 44 R CB 0.891 31.222 30.300 0.051 0.000 1.222 44 R HN 0.313 nan 8.270 nan 0.000 0.455 45 T N 3.020 117.861 114.554 0.479 0.000 2.851 45 T HA 0.293 4.642 4.350 -0.003 0.000 0.298 45 T C -0.534 174.309 174.700 0.239 0.000 0.977 45 T CA -0.103 62.313 62.100 0.526 0.000 1.126 45 T CB 0.432 69.723 68.868 0.705 0.000 0.916 45 T HN 0.403 nan 8.240 nan 0.000 0.529 46 E N 3.680 123.956 120.200 0.127 0.000 2.248 46 E HA 0.329 4.678 4.350 -0.003 0.000 0.267 46 E C -2.481 174.069 176.600 -0.083 0.000 0.877 46 E CA -2.432 53.893 56.400 -0.125 0.000 0.759 46 E CB 1.904 31.529 29.700 -0.126 0.000 1.182 46 E HN 0.355 nan 8.360 nan 0.000 0.418 47 P HA 0.101 nan 4.420 nan 0.000 0.271 47 P C -0.232 177.007 177.300 -0.102 0.000 1.216 47 P CA -0.237 62.834 63.100 -0.048 0.000 0.776 47 P CB 1.016 32.633 31.700 -0.139 0.000 0.881 48 R N 0.713 121.145 120.500 -0.113 0.000 2.531 48 R HA 0.468 4.806 4.340 -0.003 0.000 0.316 48 R C 0.233 176.416 176.300 -0.195 0.000 0.955 48 R CA -0.206 55.800 56.100 -0.158 0.000 1.120 48 R CB 0.702 30.892 30.300 -0.182 0.000 1.361 48 R HN 0.545 nan 8.270 nan 0.000 0.534 49 A N 1.075 123.715 122.820 -0.300 0.000 2.475 49 A HA 0.641 4.960 4.320 -0.003 0.000 0.301 49 A C -2.269 175.016 177.584 -0.498 0.000 1.059 49 A CA -1.308 50.444 52.037 -0.474 0.000 0.710 49 A CB 1.992 20.471 19.000 -0.870 0.000 1.288 49 A HN -0.195 nan 8.150 nan 0.000 0.408 50 P HA -0.084 nan 4.420 nan 0.000 0.219 50 P C 1.277 178.533 177.300 -0.073 0.000 1.150 50 P CA 1.157 64.174 63.100 -0.139 0.000 0.814 50 P CB -0.021 31.668 31.700 -0.019 0.000 0.787 51 W N -1.174 120.152 121.300 0.042 0.000 2.595 51 W HA 0.118 4.776 4.660 -0.003 0.000 0.257 51 W C 1.180 177.729 176.519 0.049 0.000 1.267 51 W CA -0.079 57.286 57.345 0.035 0.000 1.300 51 W CB -1.245 28.220 29.460 0.008 0.000 1.120 51 W HN -0.090 nan 8.180 nan 0.000 0.618 52 I N 1.803 122.242 120.570 -0.218 0.000 2.876 52 I HA -0.095 4.074 4.170 -0.003 0.000 0.264 52 I C 2.274 178.502 176.117 0.186 0.000 1.204 52 I CA 1.149 62.419 61.300 -0.051 0.000 1.485 52 I CB -0.279 37.597 38.000 -0.207 0.000 1.103 52 I HN -0.122 nan 8.210 nan 0.000 0.446 53 E N 0.348 120.637 120.200 0.148 0.000 2.265 53 E HA -0.288 4.060 4.350 -0.003 0.000 0.196 53 E C 1.830 178.577 176.600 0.245 0.000 0.996 53 E CA 1.242 57.772 56.400 0.217 0.000 0.832 53 E CB -0.184 29.562 29.700 0.077 0.000 0.756 53 E HN 0.725 nan 8.360 nan 0.000 0.491 54 Q N 1.013 120.926 119.800 0.188 0.000 2.364 54 Q HA -0.039 4.299 4.340 -0.003 0.000 0.207 54 Q C 0.207 176.302 176.000 0.160 0.000 0.970 54 Q CA 0.546 56.444 55.803 0.160 0.000 0.888 54 Q CB -0.048 28.770 28.738 0.132 0.000 0.951 54 Q HN 0.053 nan 8.270 nan 0.000 0.469 55 E N 2.044 122.328 120.200 0.140 0.000 2.415 55 E HA 0.145 4.493 4.350 -0.003 0.000 0.263 55 E C 0.294 177.028 176.600 0.224 0.000 0.995 55 E CA 0.525 56.929 56.400 0.007 0.000 0.915 55 E CB 0.701 30.056 29.700 -0.574 0.000 0.951 55 E HN 0.365 nan 8.360 nan 0.000 0.449 56 G N 3.453 112.366 108.800 0.187 0.000 2.651 56 G HA2 0.111 4.069 3.960 -0.003 0.000 0.260 56 G HA3 0.111 4.069 3.960 -0.003 0.000 0.260 56 G C -1.289 173.829 174.900 0.364 0.000 1.216 56 G CA -0.904 44.351 45.100 0.258 0.000 0.913 56 G HN 0.310 nan 8.290 nan 0.000 0.535 57 P HA -0.170 nan 4.420 nan 0.000 0.217 57 P C 1.315 178.793 177.300 0.296 0.000 1.148 57 P CA 1.445 64.775 63.100 0.384 0.000 0.828 57 P CB 0.270 32.109 31.700 0.233 0.000 0.783 58 E N -0.207 120.118 120.200 0.209 0.000 2.118 58 E HA -0.242 4.107 4.350 -0.003 0.000 0.195 58 E C 2.149 178.820 176.600 0.118 0.000 0.992 58 E CA 1.140 57.629 56.400 0.148 0.000 0.804 58 E CB -1.303 28.476 29.700 0.132 0.000 0.741 58 E HN 0.242 nan 8.360 nan 0.000 0.458 59 Y N -0.676 119.601 120.300 -0.038 0.000 2.145 59 Y HA -0.193 4.355 4.550 -0.003 0.000 0.286 59 Y C 1.665 177.399 175.900 -0.277 0.000 1.145 59 Y CA 2.255 60.221 58.100 -0.223 0.000 1.148 59 Y CB -0.477 37.762 38.460 -0.368 0.000 0.981 59 Y HN 0.127 nan 8.280 nan 0.000 0.507 60 W N 0.728 122.133 121.300 0.175 0.000 2.381 60 W HA -0.139 4.520 4.660 -0.002 0.000 0.301 60 W C 2.164 178.689 176.519 0.009 0.000 1.205 60 W CA 0.962 58.360 57.345 0.087 0.000 1.285 60 W CB -0.469 29.091 29.460 0.168 0.000 1.133 60 W HN 0.029 nan 8.180 nan 0.000 0.521 61 D N -0.077 120.446 120.400 0.205 0.000 2.123 61 D HA -0.187 4.451 4.640 -0.003 0.000 0.196 61 D C 2.013 178.304 176.300 -0.014 0.000 0.992 61 D CA 1.360 55.421 54.000 0.101 0.000 0.833 61 D CB -0.572 40.281 40.800 0.089 0.000 0.954 61 D HN 0.115 nan 8.370 nan 0.000 0.455 62 R N 0.538 120.980 120.500 -0.096 0.000 2.070 62 R HA -0.093 4.246 4.340 -0.003 0.000 0.233 62 R C 2.026 178.131 176.300 -0.324 0.000 1.137 62 R CA 1.186 57.165 56.100 -0.202 0.000 0.945 62 R CB -0.061 30.099 30.300 -0.234 0.000 0.845 62 R HN 0.162 nan 8.270 nan 0.000 0.430 63 N N -0.584 117.871 118.700 -0.409 0.000 2.069 63 N HA -0.152 4.587 4.740 -0.003 0.000 0.191 63 N C 1.583 176.865 175.510 -0.379 0.000 1.031 63 N CA 2.175 54.933 53.050 -0.486 0.000 0.852 63 N CB -0.230 38.087 38.487 -0.285 0.000 1.018 63 N HN 0.298 nan 8.380 nan 0.000 0.423 64 T N 1.569 116.088 114.554 -0.058 0.000 2.708 64 T HA -0.185 4.163 4.350 -0.003 0.000 0.266 64 T C 1.941 176.574 174.700 -0.112 0.000 1.037 64 T CA 1.090 63.223 62.100 0.055 0.000 1.146 64 T CB -0.304 68.691 68.868 0.211 0.000 0.865 64 T HN 0.378 nan 8.240 nan 0.000 0.435 65 Q N 0.650 120.375 119.800 -0.125 0.000 2.112 65 Q HA -0.167 4.171 4.340 -0.003 0.000 0.206 65 Q C 2.299 178.153 176.000 -0.244 0.000 0.987 65 Q CA 1.649 57.365 55.803 -0.144 0.000 0.858 65 Q CB -0.416 28.250 28.738 -0.121 0.000 0.905 65 Q HN 0.547 nan 8.270 nan 0.000 0.420 66 I N -0.029 120.309 120.570 -0.387 0.000 2.202 66 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 66 I C 1.957 177.765 176.117 -0.514 0.000 1.091 66 I CA 0.948 61.957 61.300 -0.485 0.000 1.368 66 I CB -0.267 37.327 38.000 -0.676 0.000 1.058 66 I HN 0.142 nan 8.210 nan 0.000 0.410 67 F N 1.199 120.833 119.950 -0.526 0.000 2.234 67 F HA -0.111 4.415 4.527 -0.003 0.000 0.299 67 F C 2.394 177.701 175.800 -0.823 0.000 1.087 67 F CA 1.050 58.533 58.000 -0.862 0.000 1.340 67 F CB -0.795 37.283 39.000 -1.536 0.000 1.031 67 F HN -0.080 nan 8.300 nan 0.000 0.500 68 K N -0.386 119.802 120.400 -0.353 0.000 2.057 68 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 68 K C 1.981 178.488 176.600 -0.154 0.000 1.049 68 K CA 1.906 58.124 56.287 -0.115 0.000 0.931 68 K CB -0.613 31.887 32.500 0.000 0.000 0.714 68 K HN 0.188 nan 8.250 nan 0.000 0.440 69 T N 1.450 115.891 114.554 -0.188 0.000 2.821 69 T HA -0.078 4.270 4.350 -0.003 0.000 0.267 69 T C 1.599 176.180 174.700 -0.198 0.000 1.046 69 T CA 0.949 62.952 62.100 -0.162 0.000 1.139 69 T CB -0.198 68.579 68.868 -0.152 0.000 0.871 69 T HN 0.217 nan 8.240 nan 0.000 0.454 70 N N 0.865 119.386 118.700 -0.299 0.000 2.149 70 N HA -0.094 4.644 4.740 -0.003 0.000 0.188 70 N C 2.001 177.248 175.510 -0.437 0.000 1.019 70 N CA 1.417 54.259 53.050 -0.346 0.000 0.857 70 N CB -0.391 37.770 38.487 -0.544 0.000 0.997 70 N HN 0.364 nan 8.380 nan 0.000 0.426 71 T N 1.878 116.077 114.554 -0.591 0.000 2.684 71 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 71 T C 1.864 176.532 174.700 -0.053 0.000 1.036 71 T CA 1.109 63.027 62.100 -0.304 0.000 1.148 71 T CB -0.112 68.726 68.868 -0.049 0.000 0.863 71 T HN 0.240 nan 8.240 nan 0.000 0.436 72 Q N 0.600 120.363 119.800 -0.062 0.000 2.119 72 Q HA -0.025 4.313 4.340 -0.003 0.000 0.201 72 Q C 2.633 178.621 176.000 -0.019 0.000 0.972 72 Q CA 1.337 57.127 55.803 -0.021 0.000 0.847 72 Q CB -1.028 27.691 28.738 -0.032 0.000 0.903 72 Q HN 0.518 nan 8.270 nan 0.000 0.433 73 T N 0.371 114.892 114.554 -0.055 0.000 2.777 73 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 73 T C 1.668 176.309 174.700 -0.098 0.000 1.040 73 T CA 1.035 63.079 62.100 -0.093 0.000 1.141 73 T CB -0.390 68.386 68.868 -0.153 0.000 0.868 73 T HN 0.257 nan 8.240 nan 0.000 0.444 74 Y N 1.579 121.876 120.300 -0.005 0.000 2.274 74 Y HA -0.063 4.485 4.550 -0.003 0.000 0.290 74 Y C 2.660 178.605 175.900 0.075 0.000 1.145 74 Y CA 0.933 59.082 58.100 0.082 0.000 1.203 74 Y CB -0.189 38.377 38.460 0.178 0.000 0.984 74 Y HN 0.070 nan 8.280 nan 0.000 0.533 75 R N -0.109 120.497 120.500 0.176 0.000 2.091 75 R HA -0.224 4.115 4.340 -0.003 0.000 0.238 75 R C 2.172 178.505 176.300 0.056 0.000 1.136 75 R CA 1.812 57.980 56.100 0.113 0.000 0.959 75 R CB -0.318 30.030 30.300 0.080 0.000 0.856 75 R HN 0.445 nan 8.270 nan 0.000 0.437 76 E N 0.265 120.475 120.200 0.018 0.000 2.072 76 E HA -0.106 4.242 4.350 -0.003 0.000 0.190 76 E C 1.730 178.300 176.600 -0.049 0.000 0.982 76 E CA 1.042 57.430 56.400 -0.021 0.000 0.803 76 E CB 0.181 29.862 29.700 -0.031 0.000 0.755 76 E HN 0.171 nan 8.360 nan 0.000 0.453 77 S N 0.912 116.581 115.700 -0.052 0.000 2.370 77 S HA -0.148 4.320 4.470 -0.003 0.000 0.226 77 S C 1.959 176.510 174.600 -0.081 0.000 1.033 77 S CA 0.884 59.037 58.200 -0.079 0.000 1.011 77 S CB -0.211 62.924 63.200 -0.109 0.000 0.852 77 S HN 0.252 nan 8.310 nan 0.000 0.457 78 L N 0.988 122.223 121.223 0.021 0.000 2.046 78 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 78 L C 2.703 179.546 176.870 -0.044 0.000 1.077 78 L CA 1.256 56.122 54.840 0.044 0.000 0.747 78 L CB -0.382 41.763 42.059 0.144 0.000 0.896 78 L HN 0.227 nan 8.230 nan 0.000 0.432 79 R N -0.123 120.343 120.500 -0.057 0.000 2.075 79 R HA -0.131 4.208 4.340 -0.003 0.000 0.232 79 R C 2.011 178.183 176.300 -0.214 0.000 1.126 79 R CA 1.742 57.786 56.100 -0.093 0.000 0.963 79 R CB -0.634 29.630 30.300 -0.060 0.000 0.858 79 R HN 0.539 nan 8.270 nan 0.000 0.435 80 N N 0.498 119.023 118.700 -0.292 0.000 2.104 80 N HA -0.165 4.573 4.740 -0.003 0.000 0.190 80 N C 1.564 176.461 175.510 -1.022 0.000 1.024 80 N CA 0.809 53.516 53.050 -0.572 0.000 0.853 80 N CB -0.081 38.138 38.487 -0.448 0.000 1.008 80 N HN 0.008 nan 8.380 nan 0.000 0.424 81 L N 1.128 121.931 121.223 -0.701 0.000 2.156 81 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 81 L C 2.311 178.979 176.870 -0.336 0.000 1.095 81 L CA 1.136 55.600 54.840 -0.627 0.000 0.770 81 L CB -0.422 41.159 42.059 -0.796 0.000 0.914 81 L HN 0.071 nan 8.230 nan 0.000 0.439 82 R N -0.688 119.651 120.500 -0.267 0.000 2.091 82 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 82 R C 2.194 178.437 176.300 -0.094 0.000 1.136 82 R CA 1.411 57.428 56.100 -0.139 0.000 0.959 82 R CB -0.581 29.661 30.300 -0.096 0.000 0.856 82 R HN 0.476 nan 8.270 nan 0.000 0.437 83 G N -0.690 107.988 108.800 -0.203 0.000 2.394 83 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.215 83 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.215 83 G C 0.867 175.747 174.900 -0.034 0.000 1.165 83 G CA 0.455 45.474 45.100 -0.136 0.000 0.784 83 G HN 0.278 nan 8.290 nan 0.000 0.535 84 Y N -0.309 119.928 120.300 -0.105 0.000 2.274 84 Y HA 0.012 4.560 4.550 -0.003 0.000 0.290 84 Y C 2.061 177.801 175.900 -0.266 0.000 1.145 84 Y CA 0.001 57.969 58.100 -0.220 0.000 1.203 84 Y CB -0.786 37.470 38.460 -0.340 0.000 0.984 84 Y HN 0.306 nan 8.280 nan 0.000 0.533 85 Y N -0.197 120.151 120.300 0.080 0.000 2.457 85 Y HA 0.132 4.680 4.550 -0.003 0.000 0.263 85 Y C 0.402 176.329 175.900 0.045 0.000 1.164 85 Y CA -0.403 57.739 58.100 0.069 0.000 1.274 85 Y CB -0.278 38.232 38.460 0.083 0.000 1.097 85 Y HN 0.050 nan 8.280 nan 0.000 0.523 86 N N 1.391 120.172 118.700 0.135 0.000 2.727 86 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 86 N C -0.777 174.790 175.510 0.094 0.000 1.048 86 N CA 0.761 53.864 53.050 0.088 0.000 0.714 86 N CB -1.404 37.127 38.487 0.073 0.000 0.959 86 N HN 0.530 nan 8.380 nan 0.000 0.544 87 Q N -0.125 119.730 119.800 0.091 0.000 2.230 87 Q HA 0.483 4.821 4.340 -0.003 0.000 0.248 87 Q C 0.726 176.775 176.000 0.081 0.000 0.915 87 Q CA -0.549 55.309 55.803 0.092 0.000 0.900 87 Q CB 1.095 29.865 28.738 0.053 0.000 1.229 87 Q HN 0.415 nan 8.270 nan 0.000 0.439 88 S N 0.536 116.297 115.700 0.101 0.000 2.641 88 S HA 0.097 4.565 4.470 -0.003 0.000 0.261 88 S C 0.555 175.219 174.600 0.106 0.000 1.257 88 S CA -0.574 57.675 58.200 0.083 0.000 0.983 88 S CB 0.746 63.986 63.200 0.067 0.000 0.990 88 S HN 0.697 nan 8.310 nan 0.000 0.572 89 E N 0.041 120.286 120.200 0.076 0.000 2.482 89 E HA 0.064 4.412 4.350 -0.003 0.000 0.196 89 E C 1.959 178.600 176.600 0.069 0.000 1.047 89 E CA 0.458 56.904 56.400 0.078 0.000 0.869 89 E CB -0.288 29.442 29.700 0.050 0.000 0.836 89 E HN 0.747 nan 8.360 nan 0.000 0.520 90 A N 1.223 124.078 122.820 0.059 0.000 2.015 90 A HA 0.026 4.344 4.320 -0.003 0.000 0.219 90 A C 1.428 179.013 177.584 0.001 0.000 1.163 90 A CA 1.059 53.113 52.037 0.028 0.000 0.646 90 A CB -0.275 18.739 19.000 0.024 0.000 0.806 90 A HN 0.231 nan 8.150 nan 0.000 0.448 91 G N -1.074 107.729 108.800 0.004 0.000 2.477 91 G HA2 0.433 4.391 3.960 -0.003 0.000 0.304 91 G HA3 0.433 4.391 3.960 -0.003 0.000 0.304 91 G C -0.255 174.488 174.900 -0.263 0.000 1.175 91 G CA 0.247 45.254 45.100 -0.156 0.000 0.907 91 G HN 0.225 nan 8.290 nan 0.000 0.509 92 S N -0.111 115.365 115.700 -0.373 0.000 2.480 92 S HA 0.513 4.981 4.470 -0.003 0.000 0.286 92 S C -0.562 173.717 174.600 -0.535 0.000 1.180 92 S CA -0.755 57.266 58.200 -0.298 0.000 1.075 92 S CB 0.159 63.256 63.200 -0.171 0.000 0.996 92 S HN 0.554 nan 8.310 nan 0.000 0.487 93 H N 3.340 122.386 119.070 -0.039 0.000 2.747 93 H HA 0.559 5.113 4.556 -0.003 0.000 0.371 93 H C -0.770 174.525 175.328 -0.055 0.000 1.161 93 H CA -0.641 55.346 56.048 -0.102 0.000 1.167 93 H CB 1.560 31.311 29.762 -0.019 0.000 1.732 93 H HN 0.522 nan 8.280 nan 0.000 0.544 94 I N 2.960 123.521 120.570 -0.015 0.000 2.512 94 I HA 0.268 4.437 4.170 -0.003 0.000 0.287 94 I C -0.292 175.894 176.117 0.115 0.000 1.069 94 I CA -0.380 60.942 61.300 0.037 0.000 1.056 94 I CB 2.108 40.096 38.000 -0.020 0.000 1.229 94 I HN 0.239 nan 8.210 nan 0.000 0.429 95 I N 5.768 126.475 120.570 0.228 0.000 2.359 95 I HA 0.371 4.539 4.170 -0.003 0.000 0.294 95 I C -0.358 175.889 176.117 0.216 0.000 0.987 95 I CA -0.440 61.037 61.300 0.295 0.000 1.225 95 I CB 1.476 39.726 38.000 0.416 0.000 1.366 95 I HN 0.528 nan 8.210 nan 0.000 0.466 96 Q N 5.778 125.715 119.800 0.229 0.000 2.353 96 Q HA 0.581 4.919 4.340 -0.003 0.000 0.268 96 Q C -0.857 175.307 176.000 0.274 0.000 1.045 96 Q CA -0.840 55.088 55.803 0.208 0.000 0.811 96 Q CB 3.217 32.059 28.738 0.172 0.000 1.305 96 Q HN 0.473 nan 8.270 nan 0.000 0.447 97 R N 2.445 123.108 120.500 0.272 0.000 2.621 97 R HA 0.641 4.979 4.340 -0.003 0.000 0.292 97 R C -1.614 174.751 176.300 0.108 0.000 0.969 97 R CA -0.567 55.693 56.100 0.268 0.000 0.887 97 R CB 1.559 32.082 30.300 0.371 0.000 1.180 97 R HN 0.695 nan 8.270 nan 0.000 0.450 98 M N 5.346 124.992 119.600 0.078 0.000 2.165 98 M HA 0.357 4.836 4.480 -0.003 0.000 0.283 98 M C -1.990 174.305 176.300 -0.009 0.000 0.978 98 M CA -0.667 54.525 55.300 -0.180 0.000 0.948 98 M CB 1.395 33.931 32.600 -0.106 0.000 1.599 98 M HN 0.703 nan 8.290 nan 0.000 0.450 99 Y N 2.461 122.667 120.300 -0.157 0.000 2.625 99 Y HA 1.009 5.557 4.550 -0.003 0.000 0.338 99 Y C -0.528 175.439 175.900 0.112 0.000 1.123 99 Y CA -0.352 57.769 58.100 0.034 0.000 1.046 99 Y CB 1.383 39.890 38.460 0.078 0.000 1.299 99 Y HN 0.860 nan 8.280 nan 0.000 0.464 100 G N -0.546 108.500 108.800 0.410 0.000 2.343 100 G HA2 0.417 4.375 3.960 -0.003 0.000 0.289 100 G HA3 0.417 4.375 3.960 -0.003 0.000 0.289 100 G C -1.656 173.450 174.900 0.344 0.000 1.295 100 G CA -0.511 44.807 45.100 0.363 0.000 0.869 100 G HN 1.580 nan 8.290 nan 0.000 0.522 101 c N -0.666 118.093 118.600 0.265 0.000 2.634 101 c HA 0.912 5.480 4.570 -0.003 0.000 0.313 101 c C -1.089 173.120 174.090 0.198 0.000 1.198 101 c CA -1.239 55.214 56.329 0.207 0.000 1.605 101 c CB 1.583 44.154 42.510 0.103 0.000 2.196 101 c HN 0.709 nan 8.230 nan 0.000 0.486 102 D N 1.550 122.058 120.400 0.181 0.000 2.350 102 D HA 0.695 5.334 4.640 -0.003 0.000 0.245 102 D C -0.837 175.523 176.300 0.100 0.000 1.036 102 D CA -0.147 53.943 54.000 0.149 0.000 0.848 102 D CB 1.861 42.765 40.800 0.173 0.000 1.307 102 D HN 0.394 nan 8.370 nan 0.000 0.469 103 L N 1.438 122.720 121.223 0.098 0.000 2.322 103 L HA 0.532 4.871 4.340 -0.003 0.000 0.281 103 L C 1.095 178.000 176.870 0.058 0.000 1.014 103 L CA -0.529 54.357 54.840 0.077 0.000 0.815 103 L CB 1.610 43.729 42.059 0.100 0.000 1.247 103 L HN 0.440 nan 8.230 nan 0.000 0.421 104 G N 3.222 112.043 108.800 0.036 0.000 2.683 104 G HA2 0.309 4.268 3.960 -0.003 0.000 0.260 104 G HA3 0.309 4.268 3.960 -0.003 0.000 0.260 104 G C -1.729 173.184 174.900 0.022 0.000 1.238 104 G CA -0.640 44.471 45.100 0.017 0.000 0.934 104 G HN 0.604 nan 8.290 nan 0.000 0.534 105 P HA -0.048 nan 4.420 nan 0.000 0.225 105 P C 0.422 177.736 177.300 0.023 0.000 1.148 105 P CA 0.954 64.062 63.100 0.013 0.000 0.779 105 P CB 0.228 31.925 31.700 -0.005 0.000 0.780 106 D N -0.526 119.884 120.400 0.016 0.000 2.348 106 D HA 0.057 4.696 4.640 -0.003 0.000 0.216 106 D C 1.827 178.136 176.300 0.014 0.000 0.970 106 D CA 1.323 55.330 54.000 0.011 0.000 0.889 106 D CB -0.735 40.068 40.800 0.004 0.000 0.912 106 D HN 0.211 nan 8.370 nan 0.000 0.524 107 G N 0.105 108.923 108.800 0.029 0.000 2.212 107 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.266 107 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.266 107 G C 0.541 175.448 174.900 0.013 0.000 0.978 107 G CA -0.027 45.089 45.100 0.027 0.000 0.632 107 G HN 0.197 nan 8.290 nan 0.000 0.537 108 R N -0.347 120.158 120.500 0.009 0.000 2.560 108 R HA 0.525 4.863 4.340 -0.003 0.000 0.270 108 R C 0.513 176.818 176.300 0.008 0.000 1.074 108 R CA -0.973 55.127 56.100 0.001 0.000 1.140 108 R CB 0.629 30.927 30.300 -0.004 0.000 1.073 108 R HN 0.360 nan 8.270 nan 0.000 0.527 109 L N 1.802 123.026 121.223 0.001 0.000 2.490 109 L HA -0.029 4.309 4.340 -0.003 0.000 0.274 109 L C 0.728 177.601 176.870 0.004 0.000 1.201 109 L CA 0.501 55.344 54.840 0.004 0.000 0.869 109 L CB 0.323 42.377 42.059 -0.008 0.000 1.123 109 L HN 0.580 nan 8.230 nan 0.000 0.484 110 L N 4.380 125.611 121.223 0.014 0.000 2.356 110 L HA 0.424 4.762 4.340 -0.003 0.000 0.193 110 L C 0.502 177.364 176.870 -0.012 0.000 1.087 110 L CA 0.826 55.671 54.840 0.009 0.000 0.817 110 L CB -0.071 42.005 42.059 0.029 0.000 1.035 110 L HN 0.903 nan 8.230 nan 0.000 0.482 111 R N -1.820 118.671 120.500 -0.015 0.000 2.690 111 R HA 0.594 4.932 4.340 -0.003 0.000 0.269 111 R C -0.830 175.394 176.300 -0.127 0.000 1.037 111 R CA -0.487 55.554 56.100 -0.097 0.000 0.877 111 R CB 0.453 30.656 30.300 -0.162 0.000 1.255 111 R HN 0.023 nan 8.270 nan 0.000 0.467 112 G N 0.890 109.577 108.800 -0.187 0.000 2.410 112 G HA2 0.583 4.541 3.960 -0.003 0.000 0.330 112 G HA3 0.583 4.541 3.960 -0.003 0.000 0.330 112 G C -1.003 173.710 174.900 -0.311 0.000 1.142 112 G CA -0.518 44.513 45.100 -0.115 0.000 0.902 112 G HN 0.573 nan 8.290 nan 0.000 0.491 113 H N 0.267 119.398 119.070 0.102 0.000 2.717 113 H HA 0.454 5.009 4.556 -0.003 0.000 0.366 113 H C -1.583 173.852 175.328 0.178 0.000 1.132 113 H CA -0.565 55.550 56.048 0.111 0.000 1.180 113 H CB 3.125 32.943 29.762 0.094 0.000 1.678 113 H HN 0.523 nan 8.280 nan 0.000 0.537 114 D N 2.344 122.920 120.400 0.294 0.000 2.362 114 D HA 0.094 4.733 4.640 -0.003 0.000 0.232 114 D C -1.061 175.447 176.300 0.347 0.000 1.329 114 D CA -0.352 53.842 54.000 0.323 0.000 0.944 114 D CB 0.857 41.815 40.800 0.262 0.000 1.471 114 D HN 0.506 nan 8.370 nan 0.000 0.533 115 Q N 0.917 120.908 119.800 0.318 0.000 2.342 115 Q HA 0.767 5.106 4.340 -0.003 0.000 0.267 115 Q C -0.668 175.531 176.000 0.331 0.000 1.038 115 Q CA -0.976 55.016 55.803 0.314 0.000 0.832 115 Q CB 2.437 31.320 28.738 0.241 0.000 1.323 115 Q HN 0.170 nan 8.270 nan 0.000 0.448 116 S N 0.413 116.337 115.700 0.374 0.000 2.600 116 S HA 0.889 5.357 4.470 -0.003 0.000 0.300 116 S C -1.229 173.591 174.600 0.367 0.000 1.087 116 S CA -0.737 57.696 58.200 0.388 0.000 0.965 116 S CB 1.823 65.307 63.200 0.475 0.000 1.089 116 S HN 0.694 nan 8.310 nan 0.000 0.496 117 A N 1.367 124.384 122.820 0.329 0.000 2.498 117 A HA 0.786 5.104 4.320 -0.003 0.000 0.298 117 A C -2.123 175.636 177.584 0.291 0.000 1.075 117 A CA -0.510 51.710 52.037 0.305 0.000 0.714 117 A CB 1.206 20.338 19.000 0.220 0.000 1.299 117 A HN 0.735 nan 8.150 nan 0.000 0.407 118 Y N 1.034 121.393 120.300 0.098 0.000 2.361 118 Y HA 0.433 4.981 4.550 -0.003 0.000 0.337 118 Y C -0.202 175.699 175.900 0.001 0.000 0.965 118 Y CA -0.841 57.248 58.100 -0.018 0.000 1.091 118 Y CB 1.262 39.621 38.460 -0.168 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.379 124.513 120.400 -0.443 0.000 2.737 119 D HA -0.201 4.438 4.640 -0.003 0.000 0.233 119 D C 1.192 177.415 176.300 -0.128 0.000 1.155 119 D CA 2.010 55.803 54.000 -0.345 0.000 0.667 119 D CB -1.130 39.377 40.800 -0.488 0.000 1.060 119 D HN 1.243 nan 8.370 nan 0.000 0.427 120 G N -2.080 106.697 108.800 -0.038 0.000 2.176 120 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.253 120 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.253 120 G C 0.316 175.247 174.900 0.051 0.000 0.979 120 G CA 0.586 45.693 45.100 0.012 0.000 0.641 120 G HN 0.505 nan 8.290 nan 0.000 0.530 121 K N 0.667 121.113 120.400 0.078 0.000 2.207 121 K HA 0.539 4.857 4.320 -0.003 0.000 0.255 121 K C -0.194 176.521 176.600 0.192 0.000 0.941 121 K CA -0.847 55.512 56.287 0.120 0.000 0.825 121 K CB 1.475 34.045 32.500 0.115 0.000 1.119 121 K HN 0.302 nan 8.250 nan 0.000 0.430 122 D N 1.072 121.580 120.400 0.179 0.000 2.629 122 D HA -0.065 4.573 4.640 -0.003 0.000 0.228 122 D C 0.157 176.631 176.300 0.289 0.000 1.127 122 D CA 0.893 55.020 54.000 0.211 0.000 0.855 122 D CB 0.233 41.127 40.800 0.155 0.000 1.180 122 D HN 0.644 nan 8.370 nan 0.000 0.484 123 Y N 2.407 122.808 120.300 0.168 0.000 2.972 123 Y HA 0.397 4.945 4.550 -0.003 0.000 0.229 123 Y C 0.095 176.058 175.900 0.105 0.000 0.980 123 Y CA -0.031 58.163 58.100 0.158 0.000 1.475 123 Y CB 0.606 39.179 38.460 0.189 0.000 1.459 123 Y HN 0.422 nan 8.280 nan 0.000 0.460 124 I N 0.805 121.479 120.570 0.174 0.000 2.827 124 I HA 0.679 4.847 4.170 -0.003 0.000 0.298 124 I C -1.789 174.525 176.117 0.329 0.000 1.235 124 I CA -0.982 60.382 61.300 0.107 0.000 1.021 124 I CB 2.096 40.041 38.000 -0.092 0.000 1.259 124 I HN 0.194 nan 8.210 nan 0.000 0.427 125 A N 6.134 129.183 122.820 0.382 0.000 2.486 125 A HA 0.667 4.986 4.320 -0.003 0.000 0.300 125 A C -1.813 176.023 177.584 0.420 0.000 1.048 125 A CA -0.515 51.758 52.037 0.393 0.000 0.696 125 A CB 1.640 20.787 19.000 0.245 0.000 1.278 125 A HN 0.606 nan 8.150 nan 0.000 0.405 126 L N 2.278 123.667 121.223 0.276 0.000 2.360 126 L HA 0.301 4.639 4.340 -0.003 0.000 0.276 126 L C 0.083 176.892 176.870 -0.101 0.000 1.121 126 L CA -0.113 54.639 54.840 -0.147 0.000 0.845 126 L CB 0.059 41.938 42.059 -0.299 0.000 1.143 126 L HN 0.710 nan 8.230 nan 0.000 0.452 127 N N 3.261 121.863 118.700 -0.164 0.000 2.371 127 N HA -0.036 4.703 4.740 -0.003 0.000 0.243 127 N C 0.761 176.197 175.510 -0.125 0.000 1.287 127 N CA -0.075 52.915 53.050 -0.101 0.000 0.911 127 N CB 0.376 38.810 38.487 -0.089 0.000 1.142 127 N HN 0.679 nan 8.380 nan 0.000 0.451 128 E N 0.073 120.217 120.200 -0.093 0.000 2.209 128 E HA -0.216 4.132 4.350 -0.003 0.000 0.196 128 E C 0.384 176.921 176.600 -0.106 0.000 0.993 128 E CA 1.135 57.471 56.400 -0.106 0.000 0.819 128 E CB 0.088 29.740 29.700 -0.080 0.000 0.745 128 E HN 0.569 nan 8.360 nan 0.000 0.477 129 D N -0.055 120.285 120.400 -0.100 0.000 2.348 129 D HA -0.165 4.473 4.640 -0.003 0.000 0.216 129 D C 0.987 177.214 176.300 -0.122 0.000 0.970 129 D CA 0.370 54.313 54.000 -0.095 0.000 0.889 129 D CB -0.330 40.424 40.800 -0.077 0.000 0.912 129 D HN 0.343 nan 8.370 nan 0.000 0.524 130 L N -0.773 120.348 121.223 -0.170 0.000 4.040 130 L HA -0.231 4.108 4.340 -0.003 0.000 0.410 130 L C 0.473 177.197 176.870 -0.242 0.000 1.187 130 L CA 0.609 55.320 54.840 -0.216 0.000 0.956 130 L CB -2.495 39.478 42.059 -0.144 0.000 2.022 130 L HN 0.070 nan 8.230 nan 0.000 0.897 131 S N -2.098 113.456 115.700 -0.245 0.000 2.649 131 S HA 0.226 4.695 4.470 -0.003 0.000 0.246 131 S C 0.465 174.928 174.600 -0.229 0.000 1.057 131 S CA 0.371 58.457 58.200 -0.190 0.000 1.051 131 S CB 1.104 64.243 63.200 -0.102 0.000 1.018 131 S HN 0.640 nan 8.310 nan 0.000 0.569 132 S N -0.138 115.359 115.700 -0.339 0.000 2.651 132 S HA 0.796 5.264 4.470 -0.003 0.000 0.279 132 S C -1.895 172.456 174.600 -0.414 0.000 1.148 132 S CA -1.000 57.043 58.200 -0.262 0.000 0.837 132 S CB 1.081 64.240 63.200 -0.069 0.000 1.138 132 S HN 0.343 nan 8.310 nan 0.000 0.478 133 W N 0.118 121.453 121.300 0.059 0.000 2.706 133 W HA 0.656 5.314 4.660 -0.003 0.000 0.346 133 W C -0.502 176.035 176.519 0.029 0.000 1.071 133 W CA -0.562 56.825 57.345 0.071 0.000 1.206 133 W CB 2.086 31.608 29.460 0.104 0.000 1.413 133 W HN 0.592 nan 8.180 nan 0.000 0.542 134 T N 2.238 116.962 114.554 0.283 0.000 2.791 134 T HA 0.637 4.986 4.350 -0.003 0.000 0.288 134 T C -0.307 174.454 174.700 0.102 0.000 0.999 134 T CA -0.448 61.741 62.100 0.148 0.000 0.952 134 T CB 0.745 69.675 68.868 0.103 0.000 0.938 134 T HN 0.495 nan 8.240 nan 0.000 0.444 135 A N 2.116 124.942 122.820 0.010 0.000 2.306 135 A HA 0.789 5.107 4.320 -0.003 0.000 0.314 135 A C 1.283 178.818 177.584 -0.082 0.000 1.164 135 A CA -0.435 51.533 52.037 -0.115 0.000 0.822 135 A CB 0.572 19.449 19.000 -0.204 0.000 1.130 135 A HN 0.943 nan 8.150 nan 0.000 0.496 136 A N 1.493 124.251 122.820 -0.105 0.000 1.975 136 A HA 0.349 4.667 4.320 -0.003 0.000 0.215 136 A C 0.599 178.171 177.584 -0.020 0.000 1.170 136 A CA 1.637 53.662 52.037 -0.020 0.000 0.656 136 A CB -0.287 18.741 19.000 0.046 0.000 0.821 136 A HN 0.944 nan 8.150 nan 0.000 0.449 137 D N -4.429 115.925 120.400 -0.076 0.000 2.752 137 D HA 0.305 4.943 4.640 -0.003 0.000 0.313 137 D C 0.683 176.898 176.300 -0.142 0.000 1.225 137 D CA 0.272 54.242 54.000 -0.051 0.000 0.976 137 D CB -0.025 40.808 40.800 0.055 0.000 1.443 137 D HN -0.043 nan 8.370 nan 0.000 0.515 138 T N -2.994 111.483 114.554 -0.128 0.000 2.867 138 T HA -0.018 4.330 4.350 -0.003 0.000 0.268 138 T C 1.923 176.452 174.700 -0.286 0.000 1.057 138 T CA 1.243 63.236 62.100 -0.179 0.000 1.136 138 T CB -0.689 68.099 68.868 -0.134 0.000 0.874 138 T HN 0.556 nan 8.240 nan 0.000 0.466 139 A N 1.972 124.591 122.820 -0.335 0.000 1.902 139 A HA 0.339 4.657 4.320 -0.003 0.000 0.217 139 A C 2.779 180.083 177.584 -0.467 0.000 1.181 139 A CA 1.697 53.451 52.037 -0.472 0.000 0.623 139 A CB -1.325 17.201 19.000 -0.790 0.000 0.818 139 A HN 0.723 nan 8.150 nan 0.000 0.443 140 A N -0.904 121.599 122.820 -0.528 0.000 2.067 140 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 140 A C 2.026 179.242 177.584 -0.613 0.000 1.158 140 A CA 1.452 52.934 52.037 -0.926 0.000 0.661 140 A CB -0.447 17.846 19.000 -1.179 0.000 0.801 140 A HN 0.667 nan 8.150 nan 0.000 0.452 141 Q N -0.523 119.013 119.800 -0.440 0.000 2.167 141 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 141 Q C 1.820 177.591 176.000 -0.382 0.000 0.970 141 Q CA 1.261 56.860 55.803 -0.340 0.000 0.855 141 Q CB -0.283 28.311 28.738 -0.240 0.000 0.911 141 Q HN 0.769 nan 8.270 nan 0.000 0.438 142 I N 0.076 120.345 120.570 -0.500 0.000 2.226 142 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 142 I C 2.122 177.917 176.117 -0.537 0.000 1.100 142 I CA 1.182 62.141 61.300 -0.568 0.000 1.374 142 I CB -0.398 37.034 38.000 -0.946 0.000 1.057 142 I HN 0.175 nan 8.210 nan 0.000 0.413 143 T N -0.111 114.077 114.554 -0.611 0.000 2.746 143 T HA -0.269 4.080 4.350 -0.003 0.000 0.267 143 T C 1.854 176.071 174.700 -0.806 0.000 1.039 143 T CA 1.488 63.158 62.100 -0.717 0.000 1.142 143 T CB -0.276 68.148 68.868 -0.739 0.000 0.866 143 T HN 0.406 nan 8.240 nan 0.000 0.444 144 Q N 0.775 120.206 119.800 -0.614 0.000 2.030 144 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 144 Q C 2.519 178.384 176.000 -0.226 0.000 0.986 144 Q CA 1.442 56.986 55.803 -0.431 0.000 0.843 144 Q CB -0.039 28.552 28.738 -0.245 0.000 0.904 144 Q HN 0.448 nan 8.270 nan 0.000 0.420 145 R N 0.256 120.640 120.500 -0.193 0.000 2.083 145 R HA -0.149 4.189 4.340 -0.003 0.000 0.237 145 R C 2.503 178.768 176.300 -0.059 0.000 1.137 145 R CA 1.570 57.610 56.100 -0.100 0.000 0.951 145 R CB -0.308 29.924 30.300 -0.114 0.000 0.851 145 R HN 0.197 nan 8.270 nan 0.000 0.434 146 K N -0.132 120.205 120.400 -0.105 0.000 2.063 146 K HA -0.185 4.133 4.320 -0.003 0.000 0.208 146 K C 1.713 178.405 176.600 0.152 0.000 1.048 146 K CA 1.373 57.658 56.287 -0.004 0.000 0.928 146 K CB -0.015 32.465 32.500 -0.034 0.000 0.713 146 K HN 0.195 nan 8.250 nan 0.000 0.442 147 W N 1.479 122.668 121.300 -0.184 0.000 2.518 147 W HA 0.012 4.670 4.660 -0.003 0.000 0.273 147 W C 1.806 178.308 176.519 -0.030 0.000 1.247 147 W CA 0.426 57.650 57.345 -0.200 0.000 1.288 147 W CB -0.408 28.713 29.460 -0.564 0.000 1.107 147 W HN 0.228 nan 8.180 nan 0.000 0.586 148 E N -0.131 120.195 120.200 0.210 0.000 2.072 148 E HA -0.099 4.249 4.350 -0.003 0.000 0.190 148 E C 2.341 179.025 176.600 0.140 0.000 0.982 148 E CA 1.280 57.812 56.400 0.220 0.000 0.803 148 E CB -0.332 29.476 29.700 0.180 0.000 0.755 148 E HN 0.082 nan 8.360 nan 0.000 0.453 149 A N 1.320 124.198 122.820 0.096 0.000 1.902 149 A HA -0.094 4.225 4.320 -0.003 0.000 0.217 149 A C 2.267 179.890 177.584 0.066 0.000 1.181 149 A CA 1.676 53.752 52.037 0.065 0.000 0.623 149 A CB -0.437 18.588 19.000 0.043 0.000 0.818 149 A HN 0.273 nan 8.150 nan 0.000 0.443 150 A N -1.557 121.313 122.820 0.083 0.000 2.251 150 A HA 0.305 4.623 4.320 -0.003 0.000 0.209 150 A C 1.065 178.678 177.584 0.048 0.000 1.187 150 A CA 0.522 52.592 52.037 0.055 0.000 0.823 150 A CB -0.319 18.710 19.000 0.048 0.000 0.846 150 A HN 0.515 nan 8.150 nan 0.000 0.486 151 R N -1.898 118.656 120.500 0.091 0.000 3.422 151 R HA -0.157 4.182 4.340 -0.003 0.000 0.267 151 R C 0.598 176.950 176.300 0.087 0.000 1.074 151 R CA 0.454 56.612 56.100 0.097 0.000 0.718 151 R CB -2.610 27.722 30.300 0.055 0.000 1.157 151 R HN 0.299 nan 8.270 nan 0.000 0.440 152 V N -0.417 119.562 119.914 0.110 0.000 2.515 152 V HA -0.287 3.831 4.120 -0.003 0.000 0.250 152 V C 2.678 178.869 176.094 0.162 0.000 1.058 152 V CA 2.229 64.546 62.300 0.028 0.000 1.064 152 V CB -0.453 31.203 31.823 -0.278 0.000 0.675 152 V HN 0.699 nan 8.190 nan 0.000 0.461 153 A N -0.128 122.885 122.820 0.320 0.000 1.917 153 A HA -0.305 4.013 4.320 -0.003 0.000 0.219 153 A C 2.176 179.748 177.584 -0.021 0.000 1.182 153 A CA 2.196 54.263 52.037 0.050 0.000 0.633 153 A CB -0.496 18.440 19.000 -0.106 0.000 0.819 153 A HN 0.628 nan 8.150 nan 0.000 0.448 154 E N -1.281 118.928 120.200 0.014 0.000 2.077 154 E HA -0.258 4.091 4.350 -0.003 0.000 0.193 154 E C 2.285 178.882 176.600 -0.004 0.000 0.989 154 E CA 1.450 57.849 56.400 -0.003 0.000 0.800 154 E CB -0.121 29.583 29.700 0.008 0.000 0.746 154 E HN 0.687 nan 8.360 nan 0.000 0.452 155 Q N 0.671 120.467 119.800 -0.007 0.000 2.046 155 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 155 Q C 1.994 177.991 176.000 -0.006 0.000 0.975 155 Q CA 1.472 57.263 55.803 -0.020 0.000 0.836 155 Q CB 0.148 28.851 28.738 -0.059 0.000 0.896 155 Q HN 0.055 nan 8.270 nan 0.000 0.428 156 R N -0.244 120.248 120.500 -0.014 0.000 2.075 156 R HA -0.078 4.260 4.340 -0.003 0.000 0.232 156 R C 2.333 178.664 176.300 0.052 0.000 1.126 156 R CA 1.463 57.568 56.100 0.008 0.000 0.963 156 R CB -0.604 29.688 30.300 -0.013 0.000 0.858 156 R HN 0.307 nan 8.270 nan 0.000 0.435 157 R N 0.951 121.449 120.500 -0.004 0.000 2.091 157 R HA -0.097 4.241 4.340 -0.003 0.000 0.238 157 R C 2.196 178.507 176.300 0.019 0.000 1.136 157 R CA 1.546 57.640 56.100 -0.011 0.000 0.959 157 R CB -0.273 30.001 30.300 -0.043 0.000 0.856 157 R HN 0.217 nan 8.270 nan 0.000 0.437 158 A N 0.001 122.841 122.820 0.034 0.000 1.948 158 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 158 A C 1.997 179.637 177.584 0.093 0.000 1.177 158 A CA 1.593 53.659 52.037 0.048 0.000 0.636 158 A CB -0.808 18.218 19.000 0.044 0.000 0.815 158 A HN 0.667 nan 8.150 nan 0.000 0.449 159 Y N 0.126 120.424 120.300 -0.003 0.000 2.176 159 Y HA 0.017 4.565 4.550 -0.003 0.000 0.291 159 Y C 1.914 177.853 175.900 0.065 0.000 1.122 159 Y CA 1.533 59.649 58.100 0.026 0.000 1.128 159 Y CB -0.362 38.093 38.460 -0.008 0.000 1.005 159 Y HN 0.164 nan 8.280 nan 0.000 0.509 160 L N 0.278 121.477 121.223 -0.040 0.000 2.127 160 L HA -0.198 4.141 4.340 -0.003 0.000 0.211 160 L C 2.121 178.929 176.870 -0.103 0.000 1.089 160 L CA 1.794 56.572 54.840 -0.104 0.000 0.757 160 L CB -0.447 41.637 42.059 0.042 0.000 0.899 160 L HN 0.337 nan 8.230 nan 0.000 0.434 161 E N -0.643 119.520 120.200 -0.063 0.000 2.318 161 E HA -0.001 4.348 4.350 -0.003 0.000 0.193 161 E C 1.768 178.337 176.600 -0.052 0.000 0.998 161 E CA 0.553 56.924 56.400 -0.048 0.000 0.859 161 E CB 0.195 29.876 29.700 -0.031 0.000 0.812 161 E HN 0.528 nan 8.360 nan 0.000 0.492 162 G N 1.050 109.816 108.800 -0.057 0.000 2.606 162 G HA2 0.014 3.972 3.960 -0.003 0.000 0.213 162 G HA3 0.014 3.972 3.960 -0.003 0.000 0.213 162 G C 1.255 176.137 174.900 -0.029 0.000 2.020 162 G CA -0.350 44.734 45.100 -0.026 0.000 0.814 162 G HN -0.023 nan 8.290 nan 0.000 0.685 163 L N 0.211 121.449 121.223 0.025 0.000 2.131 163 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 163 L C 2.981 179.918 176.870 0.111 0.000 1.092 163 L CA 0.666 55.617 54.840 0.185 0.000 0.759 163 L CB -0.471 41.811 42.059 0.372 0.000 0.903 163 L HN 0.464 nan 8.230 nan 0.000 0.435 164 c N -0.381 118.015 118.600 -0.339 0.000 2.413 164 c HA -0.151 4.417 4.570 -0.003 0.000 0.277 164 c C 2.806 176.890 174.090 -0.010 0.000 1.228 164 c CA 0.948 57.111 56.329 -0.275 0.000 1.731 164 c CB -0.443 41.744 42.510 -0.538 0.000 2.042 164 c HN 0.354 nan 8.230 nan 0.000 0.468 165 V N 0.850 120.734 119.914 -0.049 0.000 2.295 165 V HA -0.160 3.958 4.120 -0.003 0.000 0.246 165 V C 2.679 178.749 176.094 -0.040 0.000 1.049 165 V CA 2.164 64.451 62.300 -0.022 0.000 1.024 165 V CB -0.750 31.052 31.823 -0.035 0.000 0.648 165 V HN 0.538 nan 8.190 nan 0.000 0.447 166 E N -0.998 119.166 120.200 -0.060 0.000 2.051 166 E HA -0.250 4.098 4.350 -0.003 0.000 0.192 166 E C 2.038 178.471 176.600 -0.277 0.000 0.991 166 E CA 1.752 58.052 56.400 -0.165 0.000 0.799 166 E CB -0.245 29.341 29.700 -0.190 0.000 0.748 166 E HN 0.770 nan 8.360 nan 0.000 0.449 167 W N 0.694 121.872 121.300 -0.203 0.000 2.418 167 W HA -0.106 4.553 4.660 -0.003 0.000 0.292 167 W C 2.259 178.389 176.519 -0.649 0.000 1.213 167 W CA 0.214 57.299 57.345 -0.433 0.000 1.283 167 W CB -0.517 28.780 29.460 -0.271 0.000 1.119 167 W HN 0.110 nan 8.180 nan 0.000 0.542 168 L N 1.115 122.301 121.223 -0.061 0.000 2.012 168 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 168 L C 2.346 179.156 176.870 -0.100 0.000 1.073 168 L CA 1.932 56.774 54.840 0.003 0.000 0.748 168 L CB -0.917 41.201 42.059 0.100 0.000 0.891 168 L HN -0.068 nan 8.230 nan 0.000 0.431 169 R N -0.831 119.592 120.500 -0.130 0.000 2.091 169 R HA -0.189 4.150 4.340 -0.003 0.000 0.238 169 R C 2.488 178.673 176.300 -0.193 0.000 1.136 169 R CA 1.681 57.692 56.100 -0.149 0.000 0.959 169 R CB -0.429 29.790 30.300 -0.134 0.000 0.856 169 R HN 0.422 nan 8.270 nan 0.000 0.437 170 R N 0.059 120.394 120.500 -0.275 0.000 2.075 170 R HA -0.167 4.171 4.340 -0.003 0.000 0.232 170 R C 1.846 178.064 176.300 -0.138 0.000 1.126 170 R CA 1.526 57.462 56.100 -0.274 0.000 0.963 170 R CB -0.196 29.831 30.300 -0.455 0.000 0.858 170 R HN 0.195 nan 8.270 nan 0.000 0.435 171 Y N 1.025 121.266 120.300 -0.100 0.000 2.181 171 Y HA -0.153 4.395 4.550 -0.003 0.000 0.288 171 Y C 2.236 177.854 175.900 -0.470 0.000 1.146 171 Y CA 0.839 58.796 58.100 -0.238 0.000 1.164 171 Y CB -0.750 37.560 38.460 -0.250 0.000 0.982 171 Y HN 0.033 nan 8.280 nan 0.000 0.515 172 L N -0.347 120.739 121.223 -0.228 0.000 2.131 172 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 172 L C 2.426 179.134 176.870 -0.270 0.000 1.092 172 L CA 1.662 56.305 54.840 -0.329 0.000 0.759 172 L CB -0.353 41.508 42.059 -0.330 0.000 0.903 172 L HN 0.141 nan 8.230 nan 0.000 0.435 173 E N 0.359 120.444 120.200 -0.192 0.000 2.051 173 E HA -0.147 4.201 4.350 -0.003 0.000 0.189 173 E C 1.919 178.446 176.600 -0.121 0.000 0.979 173 E CA 1.078 57.394 56.400 -0.141 0.000 0.803 173 E CB -0.006 29.626 29.700 -0.112 0.000 0.761 173 E HN 0.267 nan 8.360 nan 0.000 0.451 174 N N -0.266 118.376 118.700 -0.097 0.000 2.309 174 N HA -0.045 4.694 4.740 -0.003 0.000 0.182 174 N C 1.053 176.521 175.510 -0.070 0.000 1.018 174 N CA 1.399 54.437 53.050 -0.019 0.000 0.876 174 N CB -0.140 38.415 38.487 0.115 0.000 0.972 174 N HN 0.258 nan 8.380 nan 0.000 0.434 175 G N 0.460 109.056 108.800 -0.340 0.000 3.899 175 G HA2 0.045 4.003 3.960 -0.003 0.000 0.293 175 G HA3 0.045 4.003 3.960 -0.003 0.000 0.293 175 G C 1.126 175.787 174.900 -0.398 0.000 1.054 175 G CA -0.278 44.484 45.100 -0.562 0.000 0.846 175 G HN 0.326 nan 8.290 nan 0.000 0.525 176 K N 1.011 121.269 120.400 -0.237 0.000 2.103 176 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 176 K C 1.643 178.180 176.600 -0.104 0.000 1.048 176 K CA 1.631 57.818 56.287 -0.168 0.000 0.930 176 K CB -0.273 32.158 32.500 -0.114 0.000 0.716 176 K HN 0.419 nan 8.250 nan 0.000 0.444 177 E N 0.826 120.983 120.200 -0.073 0.000 2.333 177 E HA -0.136 4.212 4.350 -0.003 0.000 0.198 177 E C 1.398 177.980 176.600 -0.030 0.000 1.007 177 E CA 1.562 57.944 56.400 -0.030 0.000 0.845 177 E CB -0.184 29.513 29.700 -0.006 0.000 0.766 177 E HN 0.708 nan 8.360 nan 0.000 0.507 178 T N -1.755 112.757 114.554 -0.070 0.000 3.075 178 T HA 0.159 4.508 4.350 -0.003 0.000 0.251 178 T C 1.960 176.591 174.700 -0.116 0.000 0.979 178 T CA -0.380 61.669 62.100 -0.085 0.000 1.033 178 T CB -0.460 68.380 68.868 -0.047 0.000 1.104 178 T HN 0.029 nan 8.240 nan 0.000 0.473 179 L N 0.750 121.875 121.223 -0.163 0.000 2.201 179 L HA 0.133 4.471 4.340 -0.003 0.000 0.212 179 L C 2.141 179.042 176.870 0.050 0.000 1.105 179 L CA 1.169 55.951 54.840 -0.096 0.000 0.775 179 L CB -0.489 41.370 42.059 -0.333 0.000 0.913 179 L HN 0.355 nan 8.230 nan 0.000 0.440 180 Q N -0.300 119.503 119.800 0.005 0.000 2.175 180 Q HA 0.197 4.535 4.340 -0.003 0.000 0.225 180 Q C 0.056 176.127 176.000 0.119 0.000 0.837 180 Q CA -0.102 55.758 55.803 0.095 0.000 1.032 180 Q CB 0.903 29.641 28.738 0.000 0.000 1.137 180 Q HN 0.223 nan 8.270 nan 0.000 0.483 181 R N 0.787 121.364 120.500 0.128 0.000 2.480 181 R HA 0.625 4.963 4.340 -0.003 0.000 0.306 181 R C -1.405 175.031 176.300 0.228 0.000 0.958 181 R CA -0.274 55.906 56.100 0.132 0.000 0.861 181 R CB 1.406 31.750 30.300 0.074 0.000 1.171 181 R HN 0.090 nan 8.270 nan 0.000 0.445 182 A N 3.657 126.617 122.820 0.234 0.000 2.290 182 A HA 0.338 4.656 4.320 -0.003 0.000 0.310 182 A C -1.070 176.695 177.584 0.301 0.000 1.202 182 A CA -0.653 51.578 52.037 0.323 0.000 0.837 182 A CB 0.780 19.927 19.000 0.245 0.000 1.139 182 A HN 0.699 nan 8.150 nan 0.000 0.509 183 D N 4.168 124.797 120.400 0.382 0.000 2.329 183 D HA 0.425 5.064 4.640 -0.003 0.000 0.232 183 D C -2.453 173.993 176.300 0.244 0.000 1.088 183 D CA -1.251 52.913 54.000 0.275 0.000 0.835 183 D CB 1.423 42.374 40.800 0.252 0.000 1.078 183 D HN 0.290 nan 8.370 nan 0.000 0.495 184 P HA 0.171 nan 4.420 nan 0.000 0.271 184 P C -2.554 174.764 177.300 0.030 0.000 1.218 184 P CA -1.326 61.813 63.100 0.066 0.000 0.780 184 P CB -0.006 31.746 31.700 0.086 0.000 0.901 185 P HA 0.046 nan 4.420 nan 0.000 0.271 185 P C -0.311 177.051 177.300 0.104 0.000 1.216 185 P CA 0.060 63.208 63.100 0.080 0.000 0.776 185 P CB 0.351 31.997 31.700 -0.090 0.000 0.881 186 K N 1.496 121.995 120.400 0.164 0.000 2.297 186 K HA 0.446 4.765 4.320 -0.003 0.000 0.286 186 K C 0.547 177.272 176.600 0.207 0.000 1.053 186 K CA -0.487 55.890 56.287 0.150 0.000 0.940 186 K CB 0.225 32.806 32.500 0.135 0.000 1.019 186 K HN 0.693 nan 8.250 nan 0.000 0.475 187 T N 0.139 114.801 114.554 0.179 0.000 2.863 187 T HA 0.630 4.979 4.350 -0.003 0.000 0.285 187 T C -0.469 174.387 174.700 0.261 0.000 1.009 187 T CA -0.881 61.335 62.100 0.194 0.000 0.989 187 T CB 1.063 69.981 68.868 0.082 0.000 1.004 187 T HN 0.900 nan 8.240 nan 0.000 0.455 188 H N -0.413 118.757 119.070 0.168 0.000 3.014 188 H HA 0.646 5.201 4.556 -0.003 0.000 0.337 188 H C -2.150 173.335 175.328 0.261 0.000 1.320 188 H CA -1.044 55.094 56.048 0.150 0.000 1.128 188 H CB 1.169 30.985 29.762 0.091 0.000 1.862 188 H HN 0.551 nan 8.280 nan 0.000 0.536 189 V N 2.173 122.225 119.914 0.231 0.000 2.448 189 V HA 0.376 4.495 4.120 -0.003 0.000 0.295 189 V C 0.420 176.727 176.094 0.356 0.000 1.025 189 V CA -0.307 62.165 62.300 0.287 0.000 0.859 189 V CB 1.412 33.441 31.823 0.344 0.000 0.988 189 V HN 1.015 nan 8.190 nan 0.000 0.431 190 T N 0.564 115.328 114.554 0.349 0.000 2.943 190 T HA 0.534 4.882 4.350 -0.003 0.000 0.284 190 T C -0.603 174.125 174.700 0.046 0.000 1.015 190 T CA -0.613 61.618 62.100 0.219 0.000 1.042 190 T CB 1.782 70.783 68.868 0.222 0.000 1.055 190 T HN 0.729 nan 8.240 nan 0.000 0.500 191 H N 1.483 120.400 119.070 -0.255 0.000 2.727 191 H HA 0.273 4.827 4.556 -0.003 0.000 0.330 191 H C -1.195 173.844 175.328 -0.483 0.000 0.986 191 H CA -0.581 55.292 56.048 -0.290 0.000 1.251 191 H CB 0.730 30.484 29.762 -0.013 0.000 1.493 191 H HN 0.748 nan 8.280 nan 0.000 0.515 192 H N 5.983 124.846 119.070 -0.346 0.000 2.800 192 H HA 0.223 4.777 4.556 -0.003 0.000 0.322 192 H C -2.604 172.500 175.328 -0.373 0.000 0.979 192 H CA -1.993 53.908 56.048 -0.245 0.000 1.277 192 H CB 1.862 31.538 29.762 -0.143 0.000 1.484 192 H HN 0.499 nan 8.280 nan 0.000 0.512 193 P HA -0.062 nan 4.420 nan 0.000 0.268 193 P C 0.725 177.946 177.300 -0.131 0.000 1.204 193 P CA 0.117 63.107 63.100 -0.184 0.000 0.768 193 P CB 2.096 33.751 31.700 -0.075 0.000 0.842 194 V N 2.164 121.984 119.914 -0.157 0.000 2.840 194 V HA 0.069 4.187 4.120 -0.003 0.000 0.234 194 V C 0.961 176.973 176.094 -0.136 0.000 1.159 194 V CA 1.806 64.025 62.300 -0.134 0.000 1.194 194 V CB 0.453 32.190 31.823 -0.143 0.000 0.971 194 V HN 0.778 nan 8.190 nan 0.000 0.494 195 S N -1.282 114.309 115.700 -0.182 0.000 2.801 195 S HA 0.350 4.818 4.470 -0.003 0.000 0.312 195 S C 0.714 175.168 174.600 -0.243 0.000 1.112 195 S CA 0.260 58.325 58.200 -0.225 0.000 0.943 195 S CB 1.015 64.028 63.200 -0.311 0.000 1.269 195 S HN 0.294 nan 8.310 nan 0.000 0.558 196 D N 0.257 120.486 120.400 -0.284 0.000 2.218 196 D HA -0.096 4.542 4.640 -0.003 0.000 0.204 196 D C 1.060 177.300 176.300 -0.100 0.000 0.976 196 D CA 1.376 55.280 54.000 -0.159 0.000 0.853 196 D CB -0.145 40.610 40.800 -0.076 0.000 0.939 196 D HN 0.784 nan 8.370 nan 0.000 0.481 197 H N -2.219 116.828 119.070 -0.038 0.000 2.665 197 H HA 0.504 5.058 4.556 -0.003 0.000 0.248 197 H C -0.318 174.976 175.328 -0.057 0.000 1.175 197 H CA -0.437 55.588 56.048 -0.039 0.000 0.952 197 H CB 0.368 30.113 29.762 -0.029 0.000 1.883 197 H HN -0.018 nan 8.280 nan 0.000 0.623 198 E N 0.847 120.976 120.200 -0.118 0.000 2.429 198 E HA 0.780 5.129 4.350 -0.003 0.000 0.276 198 E C -1.397 175.092 176.600 -0.185 0.000 0.953 198 E CA -1.214 55.112 56.400 -0.122 0.000 0.787 198 E CB 2.909 32.524 29.700 -0.143 0.000 1.307 198 E HN 0.378 nan 8.360 nan 0.000 0.458 199 A N 0.683 123.352 122.820 -0.252 0.000 2.566 199 A HA 0.545 4.864 4.320 -0.003 0.000 0.297 199 A C -1.031 176.296 177.584 -0.428 0.000 1.059 199 A CA -0.698 51.101 52.037 -0.397 0.000 0.691 199 A CB 1.745 20.381 19.000 -0.606 0.000 1.282 199 A HN 0.379 nan 8.150 nan 0.000 0.401 200 T N 2.645 116.961 114.554 -0.396 0.000 2.749 200 T HA 0.481 4.829 4.350 -0.003 0.000 0.295 200 T C -0.102 174.372 174.700 -0.376 0.000 0.936 200 T CA 0.200 62.105 62.100 -0.325 0.000 1.060 200 T CB -0.114 68.657 68.868 -0.163 0.000 0.904 200 T HN 0.406 nan 8.240 nan 0.000 0.500 201 L N 4.075 125.052 121.223 -0.410 0.000 2.264 201 L HA 0.542 4.880 4.340 -0.003 0.000 0.289 201 L C 0.545 177.351 176.870 -0.107 0.000 1.044 201 L CA -0.636 54.040 54.840 -0.274 0.000 0.807 201 L CB 1.067 42.836 42.059 -0.483 0.000 1.192 201 L HN 0.427 nan 8.230 nan 0.000 0.425 202 R N 2.717 123.284 120.500 0.112 0.000 2.437 202 R HA 0.424 4.763 4.340 -0.003 0.000 0.310 202 R C -1.297 175.161 176.300 0.263 0.000 0.955 202 R CA -0.471 55.702 56.100 0.122 0.000 0.851 202 R CB 1.642 31.853 30.300 -0.148 0.000 1.161 202 R HN 0.673 nan 8.270 nan 0.000 0.446 203 c N 6.477 125.265 118.600 0.314 0.000 2.255 203 c HA 0.501 5.070 4.570 -0.003 0.000 0.326 203 c C -0.949 173.132 174.090 -0.016 0.000 1.258 203 c CA -0.629 55.777 56.329 0.129 0.000 1.676 203 c CB -0.641 41.794 42.510 -0.124 0.000 2.314 203 c HN 0.863 nan 8.230 nan 0.000 0.509 204 W N 4.409 125.682 121.300 -0.045 0.000 2.433 204 W HA 0.595 5.254 4.660 -0.003 0.000 0.315 204 W C 0.033 176.587 176.519 0.058 0.000 1.087 204 W CA -0.381 56.964 57.345 -0.000 0.000 1.205 204 W CB 1.325 30.624 29.460 -0.269 0.000 1.288 204 W HN 0.869 nan 8.180 nan 0.000 0.504 205 A N 5.008 128.073 122.820 0.409 0.000 2.311 205 A HA 0.847 5.165 4.320 -0.003 0.000 0.306 205 A C -1.330 176.615 177.584 0.602 0.000 1.189 205 A CA -0.574 51.687 52.037 0.373 0.000 0.791 205 A CB 0.458 19.541 19.000 0.139 0.000 1.172 205 A HN 0.686 nan 8.150 nan 0.000 0.481 206 L N 1.365 122.888 121.223 0.500 0.000 2.354 206 L HA 0.735 5.073 4.340 -0.003 0.000 0.264 206 L C 1.148 178.191 176.870 0.287 0.000 1.008 206 L CA -0.325 54.743 54.840 0.380 0.000 0.819 206 L CB 2.069 44.300 42.059 0.286 0.000 1.339 206 L HN 1.190 nan 8.230 nan 0.000 0.420 207 G N 1.700 110.561 108.800 0.102 0.000 2.221 207 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.265 207 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.265 207 G C -0.311 174.664 174.900 0.125 0.000 1.041 207 G CA 0.580 45.715 45.100 0.058 0.000 0.807 207 G HN 0.549 nan 8.290 nan 0.000 0.502 208 F N -1.601 118.436 119.950 0.144 0.000 2.440 208 F HA 0.876 5.402 4.527 -0.003 0.000 0.328 208 F C -0.177 175.858 175.800 0.393 0.000 1.070 208 F CA -2.556 55.510 58.000 0.109 0.000 1.011 208 F CB 1.256 40.116 39.000 -0.233 0.000 1.226 208 F HN 0.163 nan 8.300 nan 0.000 0.491 209 Y N 2.418 123.025 120.300 0.511 0.000 2.482 209 Y HA 0.470 5.019 4.550 -0.003 0.000 0.334 209 Y C -2.845 173.367 175.900 0.519 0.000 1.091 209 Y CA -2.358 56.051 58.100 0.514 0.000 1.027 209 Y CB 2.299 40.970 38.460 0.351 0.000 1.306 209 Y HN 0.515 nan 8.280 nan 0.000 0.446 210 P HA 0.156 nan 4.420 nan 0.000 0.282 210 P C -0.070 177.187 177.300 -0.072 0.000 1.286 210 P CA 0.537 63.301 63.100 -0.561 0.000 0.777 210 P CB 0.780 32.173 31.700 -0.512 0.000 1.184 211 A N -0.939 121.571 122.820 -0.516 0.000 1.969 211 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 211 A C 1.140 178.689 177.584 -0.059 0.000 1.169 211 A CA 1.046 52.702 52.037 -0.636 0.000 0.635 211 A CB -1.185 17.000 19.000 -1.358 0.000 0.810 211 A HN 0.601 nan 8.150 nan 0.000 0.445 212 E N -0.030 120.089 120.200 -0.135 0.000 2.585 212 E HA 0.328 4.677 4.350 -0.003 0.000 0.252 212 E C -0.534 176.033 176.600 -0.055 0.000 0.981 212 E CA 0.541 56.878 56.400 -0.106 0.000 0.943 212 E CB -0.125 29.479 29.700 -0.160 0.000 0.923 212 E HN 0.416 nan 8.360 nan 0.000 0.486 213 I N 3.054 123.587 120.570 -0.061 0.000 2.908 213 I HA 0.336 4.504 4.170 -0.003 0.000 0.300 213 I C -1.362 174.695 176.117 -0.100 0.000 1.385 213 I CA -0.410 60.825 61.300 -0.107 0.000 1.004 213 I CB 2.299 40.090 38.000 -0.349 0.000 1.309 213 I HN 0.470 nan 8.210 nan 0.000 0.449 214 T N 6.390 120.885 114.554 -0.099 0.000 2.840 214 T HA 0.622 4.970 4.350 -0.003 0.000 0.287 214 T C -1.060 173.592 174.700 -0.080 0.000 0.991 214 T CA -0.367 61.688 62.100 -0.074 0.000 0.964 214 T CB 1.359 70.194 68.868 -0.055 0.000 0.954 214 T HN 0.191 nan 8.240 nan 0.000 0.438 215 L N 3.938 125.118 121.223 -0.071 0.000 2.325 215 L HA 0.690 5.028 4.340 -0.003 0.000 0.281 215 L C 0.301 177.140 176.870 -0.052 0.000 1.004 215 L CA -0.271 54.519 54.840 -0.084 0.000 0.823 215 L CB 1.847 43.855 42.059 -0.084 0.000 1.236 215 L HN 0.860 nan 8.230 nan 0.000 0.415 216 T N -1.587 112.928 114.554 -0.064 0.000 2.916 216 T HA 0.548 4.896 4.350 -0.003 0.000 0.298 216 T C -0.989 173.715 174.700 0.008 0.000 1.031 216 T CA -0.725 61.383 62.100 0.013 0.000 0.993 216 T CB 0.807 69.690 68.868 0.025 0.000 1.045 216 T HN 0.301 nan 8.240 nan 0.000 0.454 217 W N 1.405 122.783 121.300 0.130 0.000 2.376 217 W HA 0.588 5.246 4.660 -0.003 0.000 0.322 217 W C 0.411 177.034 176.519 0.174 0.000 1.160 217 W CA -0.410 57.043 57.345 0.180 0.000 1.218 217 W CB 1.448 31.011 29.460 0.171 0.000 1.205 217 W HN 0.625 nan 8.180 nan 0.000 0.559 218 Q N 2.214 122.338 119.800 0.541 0.000 2.372 218 Q HA 0.417 4.755 4.340 -0.003 0.000 0.273 218 Q C -0.941 175.204 176.000 0.242 0.000 1.078 218 Q CA -1.297 54.693 55.803 0.312 0.000 0.806 218 Q CB 2.999 31.854 28.738 0.196 0.000 1.332 218 Q HN 0.389 nan 8.270 nan 0.000 0.435 219 R N 1.934 122.441 120.500 0.012 0.000 2.337 219 R HA 0.193 4.531 4.340 -0.003 0.000 0.319 219 R C -1.087 175.124 176.300 -0.148 0.000 0.954 219 R CA -0.154 55.767 56.100 -0.297 0.000 0.840 219 R CB 0.482 30.440 30.300 -0.570 0.000 1.164 219 R HN 0.629 nan 8.270 nan 0.000 0.472 220 D N 3.778 124.115 120.400 -0.105 0.000 2.708 220 D HA -0.190 4.448 4.640 -0.003 0.000 0.236 220 D C 0.870 177.163 176.300 -0.010 0.000 1.146 220 D CA 1.979 55.953 54.000 -0.042 0.000 0.662 220 D CB -1.117 39.648 40.800 -0.059 0.000 1.059 220 D HN 1.048 nan 8.370 nan 0.000 0.428 221 G N -0.759 108.053 108.800 0.019 0.000 2.234 221 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.260 221 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.260 221 G C 0.148 175.041 174.900 -0.013 0.000 0.987 221 G CA 0.437 45.541 45.100 0.007 0.000 0.625 221 G HN 0.614 nan 8.290 nan 0.000 0.532 222 E N 1.118 121.313 120.200 -0.007 0.000 2.283 222 E HA 0.386 4.734 4.350 -0.003 0.000 0.278 222 E C -0.693 175.921 176.600 0.023 0.000 1.027 222 E CA -0.664 55.735 56.400 -0.003 0.000 0.843 222 E CB 0.390 30.085 29.700 -0.009 0.000 1.062 222 E HN 0.234 nan 8.360 nan 0.000 0.401 223 D N 2.911 123.324 120.400 0.022 0.000 2.458 223 D HA -0.017 4.621 4.640 -0.003 0.000 0.243 223 D C -0.189 176.159 176.300 0.080 0.000 1.146 223 D CA 0.492 54.523 54.000 0.051 0.000 0.877 223 D CB 0.695 41.511 40.800 0.027 0.000 1.176 223 D HN 0.214 nan 8.370 nan 0.000 0.461 224 Q N 2.049 121.931 119.800 0.136 0.000 2.465 224 Q HA 0.089 4.427 4.340 -0.003 0.000 0.361 224 Q C 0.870 176.945 176.000 0.124 0.000 0.957 224 Q CA -0.074 55.814 55.803 0.142 0.000 1.065 224 Q CB 0.194 29.059 28.738 0.212 0.000 1.274 224 Q HN 0.493 nan 8.270 nan 0.000 0.421 225 T N -0.255 114.352 114.554 0.088 0.000 2.635 225 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 225 T C 1.667 176.402 174.700 0.058 0.000 1.040 225 T CA 1.426 63.568 62.100 0.070 0.000 1.156 225 T CB 0.115 69.009 68.868 0.043 0.000 0.863 225 T HN 0.204 nan 8.240 nan 0.000 0.430 226 Q N 0.783 120.610 119.800 0.046 0.000 2.436 226 Q HA -0.009 4.330 4.340 -0.003 0.000 0.209 226 Q C 1.281 177.301 176.000 0.033 0.000 0.965 226 Q CA 0.895 56.718 55.803 0.033 0.000 0.910 226 Q CB -0.055 28.699 28.738 0.025 0.000 0.980 226 Q HN 0.479 nan 8.270 nan 0.000 0.491 227 D N -1.034 119.392 120.400 0.044 0.000 2.398 227 D HA 0.069 4.707 4.640 -0.003 0.000 0.210 227 D C -0.465 175.852 176.300 0.028 0.000 1.094 227 D CA 0.181 54.199 54.000 0.030 0.000 0.839 227 D CB 0.663 41.481 40.800 0.030 0.000 0.963 227 D HN 0.041 nan 8.370 nan 0.000 0.506 228 T N 1.172 115.764 114.554 0.063 0.000 2.743 228 T HA 0.124 4.473 4.350 -0.003 0.000 0.293 228 T C 0.140 174.888 174.700 0.081 0.000 0.945 228 T CA -0.310 61.849 62.100 0.098 0.000 1.030 228 T CB 2.050 71.029 68.868 0.186 0.000 0.912 228 T HN -0.031 nan 8.240 nan 0.000 0.483 229 E N 3.211 123.471 120.200 0.101 0.000 2.152 229 E HA 0.358 4.706 4.350 -0.003 0.000 0.285 229 E C -1.165 175.477 176.600 0.070 0.000 1.043 229 E CA -0.582 55.879 56.400 0.102 0.000 0.839 229 E CB 0.393 30.208 29.700 0.193 0.000 1.069 229 E HN 0.343 nan 8.360 nan 0.000 0.399 230 L N 6.744 127.919 121.223 -0.080 0.000 2.415 230 L HA 0.278 4.616 4.340 -0.003 0.000 0.268 230 L C -0.823 175.838 176.870 -0.349 0.000 0.984 230 L CA -0.834 53.895 54.840 -0.186 0.000 0.853 230 L CB 1.487 43.506 42.059 -0.066 0.000 1.215 230 L HN 0.384 nan 8.230 nan 0.000 0.419 231 V N 1.438 120.943 119.914 -0.681 0.000 2.881 231 V HA 0.408 4.526 4.120 -0.003 0.000 0.303 231 V C 0.443 176.334 176.094 -0.338 0.000 1.070 231 V CA -0.661 61.272 62.300 -0.610 0.000 1.074 231 V CB 1.079 32.321 31.823 -0.968 0.000 1.012 231 V HN 0.922 nan 8.190 nan 0.000 0.482 232 E N 1.684 121.753 120.200 -0.218 0.000 2.415 232 E HA 0.103 4.451 4.350 -0.003 0.000 0.262 232 E C -0.166 176.387 176.600 -0.077 0.000 1.038 232 E CA -0.354 55.976 56.400 -0.117 0.000 0.921 232 E CB 0.600 30.253 29.700 -0.078 0.000 0.950 232 E HN 0.885 nan 8.360 nan 0.000 0.438 233 T N 5.426 119.972 114.554 -0.013 0.000 2.829 233 T HA 0.065 4.413 4.350 -0.003 0.000 0.293 233 T C 0.068 174.838 174.700 0.117 0.000 0.970 233 T CA 0.081 62.230 62.100 0.081 0.000 1.168 233 T CB -0.053 68.868 68.868 0.088 0.000 0.911 233 T HN 0.409 nan 8.240 nan 0.000 0.535 234 R N 3.630 124.226 120.500 0.159 0.000 2.711 234 R HA 0.592 4.930 4.340 -0.003 0.000 0.284 234 R C -3.143 173.272 176.300 0.192 0.000 0.968 234 R CA -2.537 53.655 56.100 0.153 0.000 0.924 234 R CB 1.092 31.447 30.300 0.090 0.000 1.162 234 R HN 0.251 nan 8.270 nan 0.000 0.465 235 P HA 0.087 nan 4.420 nan 0.000 0.280 235 P C -0.067 177.145 177.300 -0.145 0.000 1.244 235 P CA -0.174 62.816 63.100 -0.183 0.000 0.784 235 P CB 1.592 33.195 31.700 -0.161 0.000 0.913 236 A N 3.022 125.705 122.820 -0.227 0.000 2.014 236 A HA 0.260 4.579 4.320 -0.003 0.000 0.218 236 A C 1.654 179.177 177.584 -0.100 0.000 1.163 236 A CA 1.486 53.453 52.037 -0.117 0.000 0.652 236 A CB -1.262 17.667 19.000 -0.119 0.000 0.808 236 A HN 0.706 nan 8.150 nan 0.000 0.449 237 G N -0.344 108.369 108.800 -0.144 0.000 2.184 237 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.206 237 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.206 237 G C 0.093 174.932 174.900 -0.101 0.000 0.995 237 G CA 0.714 45.752 45.100 -0.103 0.000 0.651 237 G HN 0.879 nan 8.290 nan 0.000 0.511 238 D N -0.787 119.541 120.400 -0.121 0.000 2.650 238 D HA 0.360 4.999 4.640 -0.003 0.000 0.265 238 D C 1.134 177.368 176.300 -0.109 0.000 1.339 238 D CA -0.277 53.666 54.000 -0.094 0.000 0.816 238 D CB -0.209 40.550 40.800 -0.068 0.000 1.091 238 D HN 0.487 nan 8.370 nan 0.000 0.483 239 R N -1.244 119.157 120.500 -0.165 0.000 3.840 239 R HA -0.144 4.194 4.340 -0.003 0.000 0.464 239 R C 0.191 176.376 176.300 -0.192 0.000 0.986 239 R CA 1.425 57.433 56.100 -0.153 0.000 1.305 239 R CB -2.763 27.513 30.300 -0.041 0.000 1.950 239 R HN 0.551 nan 8.270 nan 0.000 0.526 240 T N -2.288 112.104 114.554 -0.271 0.000 2.923 240 T HA 0.758 5.106 4.350 -0.003 0.000 0.281 240 T C 0.007 174.327 174.700 -0.633 0.000 0.995 240 T CA -0.680 61.278 62.100 -0.235 0.000 0.985 240 T CB 1.355 70.168 68.868 -0.091 0.000 1.114 240 T HN 0.076 nan 8.240 nan 0.000 0.548 241 F N -0.312 119.371 119.950 -0.445 0.000 2.611 241 F HA 0.607 5.132 4.527 -0.002 0.000 0.324 241 F C 0.402 175.705 175.800 -0.827 0.000 1.061 241 F CA -0.982 56.644 58.000 -0.623 0.000 0.954 241 F CB 2.368 40.981 39.000 -0.645 0.000 1.301 241 F HN 0.576 nan 8.300 nan 0.000 0.482 242 Q N 0.968 120.697 119.800 -0.119 0.000 2.451 242 Q HA 0.675 5.013 4.340 -0.003 0.000 0.281 242 Q C -1.422 174.793 176.000 0.360 0.000 1.099 242 Q CA -1.336 54.576 55.803 0.182 0.000 0.806 242 Q CB 3.749 32.645 28.738 0.263 0.000 1.419 242 Q HN 0.525 nan 8.270 nan 0.000 0.427 243 K N 1.174 121.842 120.400 0.448 0.000 2.578 243 K HA 0.431 4.750 4.320 -0.003 0.000 0.269 243 K C -2.016 174.681 176.600 0.163 0.000 0.941 243 K CA -0.594 55.820 56.287 0.211 0.000 0.847 243 K CB 1.859 34.495 32.500 0.226 0.000 1.397 243 K HN 0.760 nan 8.250 nan 0.000 0.422 244 W N 0.996 122.216 121.300 -0.133 0.000 3.031 244 W HA 0.828 5.487 4.660 -0.003 0.000 0.337 244 W C -1.842 174.573 176.519 -0.173 0.000 1.187 244 W CA -1.096 56.051 57.345 -0.329 0.000 1.166 244 W CB 1.381 30.272 29.460 -0.949 0.000 1.437 244 W HN 0.668 nan 8.180 nan 0.000 0.551 245 A N 1.412 124.439 122.820 0.345 0.000 2.374 245 A HA 0.874 5.192 4.320 -0.003 0.000 0.305 245 A C -1.322 176.665 177.584 0.671 0.000 1.053 245 A CA -0.560 51.733 52.037 0.427 0.000 0.726 245 A CB 1.317 20.493 19.000 0.293 0.000 1.229 245 A HN 1.249 nan 8.150 nan 0.000 0.431 246 A N 1.218 124.346 122.820 0.513 0.000 2.401 246 A HA 0.865 5.183 4.320 -0.003 0.000 0.310 246 A C -0.490 177.015 177.584 -0.133 0.000 1.075 246 A CA -0.249 51.898 52.037 0.184 0.000 0.746 246 A CB 1.482 20.558 19.000 0.128 0.000 1.277 246 A HN 2.164 nan 8.150 nan 0.000 0.425 247 V N -0.671 118.941 119.914 -0.504 0.000 2.925 247 V HA 0.797 4.915 4.120 -0.003 0.000 0.311 247 V C -0.577 175.230 176.094 -0.477 0.000 1.104 247 V CA -0.875 61.111 62.300 -0.523 0.000 0.954 247 V CB 1.325 32.672 31.823 -0.794 0.000 1.022 247 V HN 0.687 nan 8.190 nan 0.000 0.427 248 V N 4.126 123.840 119.914 -0.333 0.000 2.383 248 V HA 0.670 4.788 4.120 -0.003 0.000 0.275 248 V C 0.248 176.141 176.094 -0.336 0.000 1.036 248 V CA -0.098 62.023 62.300 -0.298 0.000 0.889 248 V CB 1.203 32.919 31.823 -0.177 0.000 0.985 248 V HN 1.122 nan 8.190 nan 0.000 0.459 249 V N 3.798 123.471 119.914 -0.401 0.000 2.823 249 V HA 0.763 4.881 4.120 -0.003 0.000 0.312 249 V C -2.874 173.108 176.094 -0.186 0.000 1.072 249 V CA -2.972 59.088 62.300 -0.400 0.000 0.937 249 V CB 2.203 33.521 31.823 -0.843 0.000 1.013 249 V HN 0.642 nan 8.190 nan 0.000 0.430 250 P HA 0.237 nan 4.420 nan 0.000 0.267 250 P C -0.062 177.230 177.300 -0.015 0.000 1.205 250 P CA 0.370 63.478 63.100 0.013 0.000 0.765 250 P CB 0.540 32.271 31.700 0.052 0.000 0.828 251 S N 2.416 118.112 115.700 -0.007 0.000 2.552 251 S HA 0.312 4.780 4.470 -0.003 0.000 0.289 251 S C 1.609 176.195 174.600 -0.023 0.000 1.304 251 S CA 1.172 59.355 58.200 -0.028 0.000 1.063 251 S CB -0.494 62.703 63.200 -0.006 0.000 0.848 251 S HN 0.901 nan 8.310 nan 0.000 0.499 252 G N 2.772 111.535 108.800 -0.062 0.000 2.176 252 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.253 252 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.253 252 G C 0.219 175.124 174.900 0.008 0.000 0.979 252 G CA 0.276 45.358 45.100 -0.031 0.000 0.641 252 G HN 0.698 nan 8.290 nan 0.000 0.530 253 E N -0.244 119.969 120.200 0.020 0.000 2.558 253 E HA 0.230 4.578 4.350 -0.003 0.000 0.205 253 E C 1.416 178.127 176.600 0.186 0.000 1.006 253 E CA -0.015 56.448 56.400 0.104 0.000 0.961 253 E CB 0.253 30.037 29.700 0.140 0.000 1.044 253 E HN 0.533 nan 8.360 nan 0.000 0.465 254 E N 0.816 121.058 120.200 0.069 0.000 2.153 254 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 254 E C 1.792 178.596 176.600 0.339 0.000 0.988 254 E CA 0.775 57.236 56.400 0.102 0.000 0.811 254 E CB 0.097 29.641 29.700 -0.259 0.000 0.746 254 E HN 0.075 nan 8.360 nan 0.000 0.466 255 Q N 0.246 120.224 119.800 0.297 0.000 2.291 255 Q HA -0.061 4.278 4.340 -0.003 0.000 0.205 255 Q C 1.792 177.928 176.000 0.226 0.000 0.970 255 Q CA 0.944 56.912 55.803 0.276 0.000 0.876 255 Q CB -0.006 28.855 28.738 0.205 0.000 0.935 255 Q HN 0.308 nan 8.270 nan 0.000 0.455 256 R N -0.999 119.622 120.500 0.201 0.000 2.189 256 R HA -0.066 4.273 4.340 -0.003 0.000 0.223 256 R C 0.076 176.371 176.300 -0.009 0.000 1.092 256 R CA 0.445 56.571 56.100 0.043 0.000 0.989 256 R CB 0.126 30.372 30.300 -0.090 0.000 0.876 256 R HN 0.138 nan 8.270 nan 0.000 0.457 257 Y N 0.301 120.716 120.300 0.193 0.000 2.323 257 Y HA 0.196 4.744 4.550 -0.003 0.000 0.331 257 Y C 0.510 176.668 175.900 0.430 0.000 1.092 257 Y CA -0.586 57.698 58.100 0.306 0.000 1.150 257 Y CB 1.768 40.361 38.460 0.222 0.000 1.200 257 Y HN -0.119 nan 8.280 nan 0.000 0.472 258 T N -0.611 114.291 114.554 0.580 0.000 2.886 258 T HA 0.459 4.807 4.350 -0.003 0.000 0.292 258 T C -0.981 173.741 174.700 0.036 0.000 1.012 258 T CA -0.842 61.422 62.100 0.273 0.000 0.982 258 T CB 0.991 69.950 68.868 0.152 0.000 1.018 258 T HN 0.767 nan 8.240 nan 0.000 0.451 259 c N 3.337 121.643 118.600 -0.490 0.000 2.358 259 c HA 0.745 5.314 4.570 -0.003 0.000 0.342 259 c C -0.724 173.010 174.090 -0.593 0.000 1.234 259 c CA -0.180 55.648 56.329 -0.834 0.000 1.969 259 c CB -0.811 41.001 42.510 -1.162 0.000 2.346 259 c HN 1.054 nan 8.230 nan 0.000 0.525 260 H N 2.448 121.340 119.070 -0.296 0.000 2.547 260 H HA 0.617 5.171 4.556 -0.003 0.000 0.342 260 H C -0.676 174.559 175.328 -0.155 0.000 1.048 260 H CA -0.338 55.612 56.048 -0.163 0.000 1.204 260 H CB 1.671 31.375 29.762 -0.097 0.000 1.493 260 H HN 0.480 nan 8.280 nan 0.000 0.511 261 V N 3.938 123.829 119.914 -0.037 0.000 2.444 261 V HA 0.325 4.443 4.120 -0.003 0.000 0.294 261 V C -0.520 175.557 176.094 -0.028 0.000 1.022 261 V CA -0.771 61.491 62.300 -0.064 0.000 0.850 261 V CB 1.578 33.344 31.823 -0.094 0.000 0.992 261 V HN 0.756 nan 8.190 nan 0.000 0.426 262 Q N 4.074 123.854 119.800 -0.033 0.000 2.330 262 Q HA 0.612 4.950 4.340 -0.003 0.000 0.269 262 Q C -1.129 174.874 176.000 0.004 0.000 1.022 262 Q CA -0.572 55.222 55.803 -0.015 0.000 0.796 262 Q CB 2.523 31.245 28.738 -0.027 0.000 1.271 262 Q HN 0.818 nan 8.270 nan 0.000 0.450 263 H N 1.374 120.385 119.070 -0.097 0.000 3.112 263 H HA 0.026 4.580 4.556 -0.003 0.000 0.347 263 H C -0.061 175.240 175.328 -0.046 0.000 1.188 263 H CA -0.169 55.816 56.048 -0.105 0.000 1.240 263 H CB 1.945 31.613 29.762 -0.157 0.000 1.920 263 H HN 0.904 nan 8.280 nan 0.000 0.535 264 E N 2.526 122.449 120.200 -0.462 0.000 2.147 264 E HA -0.148 4.201 4.350 -0.003 0.000 0.199 264 E C 1.384 177.988 176.600 0.006 0.000 1.005 264 E CA 1.748 58.015 56.400 -0.222 0.000 0.810 264 E CB -0.227 29.298 29.700 -0.292 0.000 0.736 264 E HN 0.768 nan 8.360 nan 0.000 0.460 265 G N 0.353 109.294 108.800 0.235 0.000 2.813 265 G HA2 0.042 4.000 3.960 -0.003 0.000 0.209 265 G HA3 0.042 4.000 3.960 -0.003 0.000 0.209 265 G C 0.560 175.573 174.900 0.189 0.000 1.150 265 G CA -0.249 45.015 45.100 0.273 0.000 0.785 265 G HN 0.064 nan 8.290 nan 0.000 0.535 266 L N 1.499 122.823 121.223 0.169 0.000 2.305 266 L HA 0.245 4.583 4.340 -0.003 0.000 0.281 266 L C -0.676 176.230 176.870 0.061 0.000 1.085 266 L CA -1.760 53.137 54.840 0.094 0.000 0.813 266 L CB 1.617 43.719 42.059 0.072 0.000 1.157 266 L HN -0.023 nan 8.230 nan 0.000 0.436 267 P HA -0.106 nan 4.420 nan 0.000 0.208 267 P C -0.376 176.940 177.300 0.026 0.000 1.195 267 P CA 1.201 64.321 63.100 0.034 0.000 0.927 267 P CB 0.168 31.886 31.700 0.030 0.000 0.778 268 K N 0.643 121.057 120.400 0.023 0.000 2.211 268 K HA 0.407 4.726 4.320 -0.003 0.000 0.275 268 K C -2.331 174.281 176.600 0.020 0.000 1.024 268 K CA -2.118 54.180 56.287 0.019 0.000 0.887 268 K CB 0.086 32.596 32.500 0.016 0.000 1.084 268 K HN 0.065 nan 8.250 nan 0.000 0.463 269 P HA 0.029 nan 4.420 nan 0.000 0.266 269 P C -0.271 177.039 177.300 0.017 0.000 1.193 269 P CA 0.104 63.217 63.100 0.021 0.000 0.770 269 P CB 0.450 32.166 31.700 0.026 0.000 0.836 270 L N 1.842 123.064 121.223 -0.001 0.000 2.379 270 L HA 0.472 4.810 4.340 -0.003 0.000 0.269 270 L C 0.417 177.225 176.870 -0.104 0.000 1.084 270 L CA -0.097 54.719 54.840 -0.041 0.000 0.802 270 L CB 0.969 42.996 42.059 -0.055 0.000 1.175 270 L HN 0.293 nan 8.230 nan 0.000 0.448 271 T N 2.938 117.388 114.554 -0.174 0.000 3.038 271 T HA 0.513 4.861 4.350 -0.003 0.000 0.344 271 T C -0.485 174.047 174.700 -0.279 0.000 1.054 271 T CA -0.424 61.439 62.100 -0.394 0.000 1.092 271 T CB 0.674 69.378 68.868 -0.274 0.000 1.031 271 T HN 0.134 nan 8.240 nan 0.000 0.482 272 L N 2.599 123.637 121.223 -0.309 0.000 2.352 272 L HA 0.761 5.100 4.340 -0.003 0.000 0.269 272 L C 0.620 177.428 176.870 -0.103 0.000 1.034 272 L CA -0.617 54.124 54.840 -0.165 0.000 0.806 272 L CB 1.359 43.336 42.059 -0.136 0.000 1.244 272 L HN 0.412 nan 8.230 nan 0.000 0.447 273 R N -0.466 120.057 120.500 0.040 0.000 2.906 273 R HA 0.382 4.721 4.340 -0.003 0.000 0.258 273 R C -1.823 174.659 176.300 0.303 0.000 1.156 273 R CA -0.844 55.383 56.100 0.211 0.000 0.996 273 R CB 1.265 31.675 30.300 0.184 0.000 1.259 273 R HN 0.551 nan 8.270 nan 0.000 0.462 274 W N 1.207 122.635 121.300 0.213 0.000 2.417 274 W HA 0.341 4.999 4.660 -0.003 0.000 0.317 274 W C -0.724 175.846 176.519 0.085 0.000 1.121 274 W CA -0.004 57.430 57.345 0.148 0.000 1.208 274 W CB 1.175 30.726 29.460 0.150 0.000 1.253 274 W HN 0.368 nan 8.180 nan 0.000 0.533 275 E N 5.428 125.178 120.200 -0.750 0.000 2.212 275 E HA 0.378 4.726 4.350 -0.003 0.000 0.268 275 E C -2.055 173.869 176.600 -1.127 0.000 0.902 275 E CA -1.850 54.179 56.400 -0.618 0.000 0.779 275 E CB 1.676 31.160 29.700 -0.361 0.000 1.172 275 E HN 0.203 nan 8.360 nan 0.000 0.409 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.950 63.100 -0.251 0.000 0.800 276 P CB 0.000 31.704 31.700 0.006 0.000 0.726