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 2axj_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AMYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASRDRGTEK DATA SEQUENCE LFFGSGTQLS VLEDLNKVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVST DPQPLKEQPA LNDSRYCLSS RLRVSATFWQ DATA SEQUENCE NPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.309 176.300 0.016 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.812 40.800 0.021 0.000 0.688 4 G N 1.150 109.952 108.800 0.003 0.000 2.929 4 G HA2 0.446 4.406 3.960 0.000 0.000 0.335 4 G HA3 0.446 4.406 3.960 0.000 0.000 0.335 4 G C 0.288 175.181 174.900 -0.011 0.000 1.054 4 G CA -0.104 44.984 45.100 -0.020 0.000 1.067 4 G HN 0.946 nan 8.290 nan 0.000 0.472 5 G N 0.067 108.856 108.800 -0.017 0.000 2.772 5 G HA2 0.742 4.702 3.960 0.000 0.000 0.284 5 G HA3 0.742 4.702 3.960 0.000 0.000 0.284 5 G C -0.744 174.148 174.900 -0.013 0.000 1.217 5 G CA -0.639 44.465 45.100 0.008 0.000 0.831 5 G HN 0.892 nan 8.290 nan 0.000 0.523 6 I N 0.907 121.488 120.570 0.018 0.000 2.412 6 I HA 0.475 4.645 4.170 0.000 0.000 0.296 6 I C -0.478 175.642 176.117 0.005 0.000 0.987 6 I CA -0.432 60.869 61.300 0.001 0.000 1.180 6 I CB 2.231 40.236 38.000 0.008 0.000 1.340 6 I HN 0.224 nan 8.210 nan 0.000 0.455 7 T N 5.831 120.383 114.554 -0.004 0.000 2.847 7 T HA 0.385 4.735 4.350 0.000 0.000 0.291 7 T C -0.479 174.226 174.700 0.008 0.000 0.998 7 T CA -0.696 61.408 62.100 0.007 0.000 0.967 7 T CB 1.410 70.286 68.868 0.013 0.000 0.954 7 T HN 0.659 nan 8.240 nan 0.000 0.441 8 Q N 1.297 121.103 119.800 0.010 0.000 2.814 8 Q HA 0.778 5.118 4.340 0.000 0.000 0.283 8 Q C -0.138 175.887 176.000 0.042 0.000 1.071 8 Q CA -1.105 54.722 55.803 0.040 0.000 0.849 8 Q CB 0.843 29.595 28.738 0.024 0.000 1.437 8 Q HN 0.541 nan 8.270 nan 0.000 0.492 9 S N 0.696 116.437 115.700 0.068 0.000 2.572 9 S HA 0.188 4.658 4.470 0.000 0.000 0.262 9 S C -1.995 172.583 174.600 -0.037 0.000 1.375 9 S CA -0.771 57.440 58.200 0.018 0.000 0.996 9 S CB -0.675 62.528 63.200 0.005 0.000 0.892 9 S HN 0.599 nan 8.310 nan 0.000 0.562 10 P HA 0.075 nan 4.420 nan 0.000 0.269 10 P C 0.455 177.534 177.300 -0.368 0.000 1.217 10 P CA -0.369 62.651 63.100 -0.135 0.000 0.783 10 P CB 0.564 32.256 31.700 -0.013 0.000 0.898 11 K N 0.435 120.461 120.400 -0.622 0.000 2.160 11 K HA -0.149 4.171 4.320 0.000 0.000 0.206 11 K C -0.070 175.876 176.600 -1.091 0.000 1.047 11 K CA 1.521 57.318 56.287 -0.816 0.000 0.930 11 K CB -0.122 31.849 32.500 -0.882 0.000 0.720 11 K HN 0.449 nan 8.250 nan 0.000 0.450 12 Y N -0.591 119.215 120.300 -0.824 0.000 2.492 12 Y HA 0.491 5.041 4.550 0.000 0.000 0.346 12 Y C -0.441 175.142 175.900 -0.529 0.000 0.997 12 Y CA -0.935 56.682 58.100 -0.805 0.000 1.025 12 Y CB 1.755 39.458 38.460 -1.263 0.000 1.263 12 Y HN -0.216 nan 8.280 nan 0.000 0.454 13 L N 2.414 123.508 121.223 -0.215 0.000 2.415 13 L HA 0.575 4.915 4.340 0.000 0.000 0.256 13 L C -1.564 175.402 176.870 0.160 0.000 1.010 13 L CA -0.894 53.992 54.840 0.077 0.000 0.826 13 L CB 2.433 44.513 42.059 0.035 0.000 1.405 13 L HN 0.435 nan 8.230 nan 0.000 0.410 14 F N 0.873 120.889 119.950 0.110 0.000 2.450 14 F HA 0.643 5.170 4.527 0.000 0.000 0.332 14 F C 0.113 175.954 175.800 0.068 0.000 1.093 14 F CA -0.666 57.407 58.000 0.122 0.000 1.003 14 F CB 1.560 40.620 39.000 0.100 0.000 1.151 14 F HN 0.231 nan 8.300 nan 0.000 0.474 15 R N 2.952 123.594 120.500 0.237 0.000 2.518 15 R HA 0.306 4.646 4.340 0.000 0.000 0.296 15 R C -1.072 175.312 176.300 0.140 0.000 1.080 15 R CA -0.725 55.461 56.100 0.143 0.000 0.922 15 R CB 1.204 31.554 30.300 0.083 0.000 1.184 15 R HN 0.751 nan 8.270 nan 0.000 0.445 16 K N 2.551 123.028 120.400 0.129 0.000 2.154 16 K HA 0.066 4.386 4.320 0.000 0.000 0.264 16 K C -0.454 176.192 176.600 0.076 0.000 1.008 16 K CA -0.375 55.981 56.287 0.115 0.000 0.937 16 K CB 1.006 33.570 32.500 0.106 0.000 1.002 16 K HN 0.635 nan 8.250 nan 0.000 0.469 17 E N 1.910 122.152 120.200 0.071 0.000 2.558 17 E HA -0.083 4.268 4.350 0.000 0.000 0.255 17 E C 0.020 176.640 176.600 0.033 0.000 0.968 17 E CA 1.151 57.581 56.400 0.049 0.000 0.939 17 E CB -0.116 29.613 29.700 0.048 0.000 0.921 17 E HN 0.873 nan 8.360 nan 0.000 0.477 18 G N 3.894 112.704 108.800 0.017 0.000 2.272 18 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 18 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 18 G C -0.163 174.740 174.900 0.005 0.000 1.067 18 G CA 0.762 45.866 45.100 0.006 0.000 0.902 18 G HN 0.594 nan 8.290 nan 0.000 0.500 19 Q N -0.728 119.075 119.800 0.004 0.000 2.375 19 Q HA 0.577 4.917 4.340 0.000 0.000 0.271 19 Q C -0.689 175.301 176.000 -0.018 0.000 1.074 19 Q CA -1.039 54.765 55.803 0.003 0.000 0.808 19 Q CB 1.059 29.812 28.738 0.025 0.000 1.327 19 Q HN 0.193 nan 8.270 nan 0.000 0.441 20 N N 1.443 120.127 118.700 -0.026 0.000 2.434 20 N HA 0.444 5.184 4.740 0.000 0.000 0.272 20 N C -1.535 173.943 175.510 -0.053 0.000 1.040 20 N CA -0.125 52.896 53.050 -0.049 0.000 0.956 20 N CB 1.835 40.291 38.487 -0.050 0.000 1.108 20 N HN 0.304 nan 8.380 nan 0.000 0.481 21 V N 1.353 121.219 119.914 -0.079 0.000 2.656 21 V HA 0.522 4.642 4.120 0.000 0.000 0.307 21 V C -0.150 175.855 176.094 -0.148 0.000 1.051 21 V CA -0.705 61.541 62.300 -0.090 0.000 0.893 21 V CB 2.166 33.943 31.823 -0.077 0.000 0.999 21 V HN 0.577 nan 8.190 nan 0.000 0.426 22 T N 5.732 120.201 114.554 -0.142 0.000 2.792 22 T HA 0.626 4.976 4.350 0.000 0.000 0.280 22 T C -0.485 174.099 174.700 -0.193 0.000 0.990 22 T CA -0.345 61.641 62.100 -0.191 0.000 0.960 22 T CB 0.875 69.656 68.868 -0.145 0.000 0.939 22 T HN 0.389 nan 8.240 nan 0.000 0.439 23 L N 2.855 123.899 121.223 -0.298 0.000 2.272 23 L HA 0.463 4.803 4.340 0.000 0.000 0.289 23 L C 0.612 177.455 176.870 -0.046 0.000 1.032 23 L CA -0.806 53.903 54.840 -0.218 0.000 0.810 23 L CB 1.232 43.037 42.059 -0.424 0.000 1.205 23 L HN 0.574 nan 8.230 nan 0.000 0.422 24 S N 1.409 117.141 115.700 0.053 0.000 2.593 24 S HA 0.328 4.798 4.470 0.000 0.000 0.269 24 S C -0.270 174.474 174.600 0.240 0.000 1.334 24 S CA -0.410 57.857 58.200 0.111 0.000 1.015 24 S CB 1.306 64.541 63.200 0.058 0.000 0.912 24 S HN 0.758 nan 8.310 nan 0.000 0.541 25 c N 2.465 121.180 118.600 0.193 0.000 2.928 25 c HA 0.513 5.083 4.570 0.000 0.000 0.396 25 c C -1.136 172.995 174.090 0.069 0.000 1.052 25 c CA -0.368 56.026 56.329 0.109 0.000 1.251 25 c CB -0.163 42.363 42.510 0.027 0.000 1.684 25 c HN 0.995 nan 8.230 nan 0.000 0.501 26 E N 2.842 123.057 120.200 0.025 0.000 2.317 26 E HA 0.679 5.029 4.350 0.000 0.000 0.270 26 E C -1.388 175.201 176.600 -0.018 0.000 0.885 26 E CA -0.357 56.051 56.400 0.012 0.000 0.760 26 E CB 2.231 31.939 29.700 0.013 0.000 1.227 26 E HN 0.726 nan 8.360 nan 0.000 0.434 27 Q N 0.605 120.381 119.800 -0.039 0.000 2.379 27 Q HA 0.441 4.781 4.340 0.000 0.000 0.278 27 Q C -1.145 174.791 176.000 -0.107 0.000 1.068 27 Q CA -1.068 54.685 55.803 -0.082 0.000 0.816 27 Q CB 0.923 29.592 28.738 -0.114 0.000 1.387 27 Q HN 0.399 nan 8.270 nan 0.000 0.413 28 N N 1.670 120.295 118.700 -0.126 0.000 2.610 28 N HA 0.268 5.009 4.740 0.000 0.000 0.309 28 N C -0.695 174.704 175.510 -0.186 0.000 1.536 28 N CA -0.329 52.648 53.050 -0.121 0.000 0.954 28 N CB 0.273 38.715 38.487 -0.076 0.000 1.310 28 N HN 0.703 nan 8.380 nan 0.000 0.502 29 L N -1.204 119.829 121.223 -0.317 0.000 2.858 29 L HA 0.325 4.665 4.340 0.000 0.000 0.251 29 L C 0.270 176.905 176.870 -0.392 0.000 1.149 29 L CA -0.358 54.186 54.840 -0.493 0.000 0.955 29 L CB -0.129 41.292 42.059 -1.063 0.000 1.289 29 L HN 0.233 nan 8.230 nan 0.000 0.542 30 N N 0.928 119.487 118.700 -0.233 0.000 2.735 30 N HA -0.245 4.495 4.740 0.000 0.000 0.248 30 N C -0.082 175.418 175.510 -0.017 0.000 1.083 30 N CA 0.561 53.548 53.050 -0.104 0.000 0.703 30 N CB -1.478 36.968 38.487 -0.069 0.000 1.005 30 N HN 0.509 nan 8.380 nan 0.000 0.550 31 H N -0.893 118.107 119.070 -0.118 0.000 2.582 31 H HA 0.099 4.655 4.556 0.000 0.000 0.345 31 H C 0.573 175.840 175.328 -0.102 0.000 1.104 31 H CA -0.473 55.504 56.048 -0.119 0.000 1.390 31 H CB 0.961 30.639 29.762 -0.140 0.000 1.461 31 H HN 0.292 nan 8.280 nan 0.000 0.551 32 D N 1.571 121.987 120.400 0.026 0.000 2.162 32 D HA 0.043 4.683 4.640 0.000 0.000 0.205 32 D C 0.407 176.634 176.300 -0.121 0.000 0.964 32 D CA 0.549 54.518 54.000 -0.052 0.000 0.847 32 D CB 0.373 41.140 40.800 -0.055 0.000 0.988 32 D HN 0.527 nan 8.370 nan 0.000 0.480 33 A N 0.515 123.278 122.820 -0.095 0.000 2.309 33 A HA 0.652 4.972 4.320 0.000 0.000 0.298 33 A C -0.428 177.029 177.584 -0.212 0.000 1.165 33 A CA -0.275 51.639 52.037 -0.205 0.000 0.821 33 A CB 0.461 19.446 19.000 -0.026 0.000 1.102 33 A HN 0.063 nan 8.150 nan 0.000 0.500 34 M N 1.413 120.709 119.600 -0.506 0.000 2.572 34 M HA 0.585 5.065 4.480 0.000 0.000 0.299 34 M C -1.676 174.387 176.300 -0.394 0.000 1.205 34 M CA -0.297 54.838 55.300 -0.275 0.000 0.876 34 M CB 2.276 34.762 32.600 -0.190 0.000 1.728 34 M HN 0.723 nan 8.290 nan 0.000 0.458 35 Y N -0.848 119.564 120.300 0.186 0.000 2.581 35 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 35 Y C -1.469 174.468 175.900 0.062 0.000 1.036 35 Y CA -1.167 57.073 58.100 0.233 0.000 1.042 35 Y CB 1.466 39.956 38.460 0.049 0.000 1.289 35 Y HN 0.651 nan 8.280 nan 0.000 0.471 36 W N 1.347 122.779 121.300 0.221 0.000 2.781 36 W HA 0.630 5.290 4.660 0.000 0.000 0.333 36 W C -1.612 174.890 176.519 -0.029 0.000 1.047 36 W CA -0.556 56.843 57.345 0.090 0.000 1.236 36 W CB 1.444 30.862 29.460 -0.069 0.000 1.394 36 W HN 0.374 nan 8.180 nan 0.000 0.466 37 Y N 1.823 122.395 120.300 0.452 0.000 2.549 37 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 37 Y C 0.081 176.110 175.900 0.214 0.000 1.053 37 Y CA -1.376 56.896 58.100 0.286 0.000 1.105 37 Y CB 2.081 40.680 38.460 0.232 0.000 1.258 37 Y HN 0.214 nan 8.280 nan 0.000 0.478 38 R N 1.478 122.131 120.500 0.256 0.000 2.561 38 R HA 0.304 4.644 4.340 0.000 0.000 0.297 38 R C -1.282 175.048 176.300 0.051 0.000 0.969 38 R CA -0.752 55.325 56.100 -0.038 0.000 0.879 38 R CB 1.369 31.596 30.300 -0.120 0.000 1.178 38 R HN 0.637 nan 8.270 nan 0.000 0.445 39 Q N 3.030 122.848 119.800 0.030 0.000 2.390 39 Q HA 0.151 4.491 4.340 0.000 0.000 0.249 39 Q C -1.315 174.691 176.000 0.011 0.000 0.996 39 Q CA -0.169 55.672 55.803 0.063 0.000 0.899 39 Q CB 1.310 30.121 28.738 0.121 0.000 1.216 39 Q HN 0.538 nan 8.270 nan 0.000 0.465 40 D N 5.208 125.617 120.400 0.015 0.000 2.329 40 D HA 0.175 4.815 4.640 0.000 0.000 0.232 40 D C -1.633 174.669 176.300 0.003 0.000 1.088 40 D CA -1.738 52.270 54.000 0.013 0.000 0.835 40 D CB 1.788 42.606 40.800 0.030 0.000 1.078 40 D HN 0.174 nan 8.370 nan 0.000 0.495 41 P HA -0.234 nan 4.420 nan 0.000 0.221 41 P C 1.349 178.644 177.300 -0.008 0.000 1.153 41 P CA 1.364 64.458 63.100 -0.010 0.000 0.858 41 P CB 0.410 32.109 31.700 -0.000 0.000 0.783 42 G N -0.647 108.155 108.800 0.003 0.000 2.464 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 42 G C 0.846 175.747 174.900 0.000 0.000 1.218 42 G CA 0.746 45.848 45.100 0.004 0.000 0.794 42 G HN 0.292 nan 8.290 nan 0.000 0.542 43 Q N 0.362 120.166 119.800 0.006 0.000 2.175 43 Q HA 0.461 4.801 4.340 0.000 0.000 0.225 43 Q C 1.031 177.029 176.000 -0.002 0.000 0.837 43 Q CA 0.126 55.932 55.803 0.005 0.000 1.032 43 Q CB 0.409 29.159 28.738 0.019 0.000 1.137 43 Q HN 0.630 nan 8.270 nan 0.000 0.483 44 G N 0.904 109.694 108.800 -0.016 0.000 2.566 44 G HA2 -0.326 3.634 3.960 0.000 0.000 0.280 44 G HA3 -0.326 3.634 3.960 0.000 0.000 0.280 44 G C -0.467 174.429 174.900 -0.007 0.000 1.225 44 G CA -0.399 44.679 45.100 -0.036 0.000 0.966 44 G HN 0.310 nan 8.290 nan 0.000 0.560 45 L N 1.326 122.530 121.223 -0.032 0.000 2.455 45 L HA 0.426 4.766 4.340 0.000 0.000 0.272 45 L C 1.041 178.002 176.870 0.152 0.000 1.174 45 L CA 0.149 55.000 54.840 0.019 0.000 0.869 45 L CB 0.326 42.259 42.059 -0.208 0.000 1.130 45 L HN 0.471 nan 8.230 nan 0.000 0.474 46 R N 3.496 124.167 120.500 0.285 0.000 2.575 46 R HA 0.396 4.736 4.340 0.000 0.000 0.293 46 R C -1.117 175.384 176.300 0.336 0.000 0.983 46 R CA -1.225 55.042 56.100 0.278 0.000 0.887 46 R CB 2.364 32.753 30.300 0.149 0.000 1.184 46 R HN 0.330 nan 8.270 nan 0.000 0.445 47 L N 4.008 125.363 121.223 0.221 0.000 2.477 47 L HA 0.107 4.447 4.340 0.000 0.000 0.272 47 L C 0.797 177.666 176.870 -0.003 0.000 1.157 47 L CA 0.709 55.514 54.840 -0.059 0.000 0.889 47 L CB 0.282 42.296 42.059 -0.075 0.000 1.158 47 L HN 0.707 nan 8.230 nan 0.000 0.473 48 I N 4.272 124.839 120.570 -0.005 0.000 2.499 48 I HA 0.026 4.196 4.170 0.000 0.000 0.243 48 I C -0.254 175.815 176.117 -0.080 0.000 1.085 48 I CA 0.300 61.574 61.300 -0.044 0.000 1.422 48 I CB 0.022 37.941 38.000 -0.136 0.000 1.165 48 I HN 0.427 nan 8.210 nan 0.000 0.440 49 Y N -1.106 119.281 120.300 0.145 0.000 2.581 49 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 49 Y C -1.054 175.112 175.900 0.443 0.000 1.036 49 Y CA -1.131 57.140 58.100 0.285 0.000 1.042 49 Y CB 2.051 40.663 38.460 0.255 0.000 1.289 49 Y HN -0.006 nan 8.280 nan 0.000 0.471 50 Y N 0.721 121.307 120.300 0.477 0.000 2.479 50 Y HA 0.648 5.199 4.550 0.000 0.000 0.338 50 Y C -1.541 174.343 175.900 -0.027 0.000 1.055 50 Y CA -0.941 57.227 58.100 0.115 0.000 1.023 50 Y CB 2.112 40.588 38.460 0.026 0.000 1.287 50 Y HN 0.425 nan 8.280 nan 0.000 0.447 51 S N 5.127 120.166 115.700 -1.100 0.000 2.707 51 S HA 0.233 4.703 4.470 0.000 0.000 0.303 51 S C 0.141 174.095 174.600 -1.077 0.000 1.132 51 S CA -0.340 57.222 58.200 -1.063 0.000 1.046 51 S CB 1.039 63.528 63.200 -1.186 0.000 1.004 51 S HN 0.897 nan 8.310 nan 0.000 0.483 52 Q N 4.258 123.508 119.800 -0.917 0.000 2.212 52 Q HA 0.178 4.518 4.340 0.000 0.000 0.199 52 Q C 0.877 176.708 176.000 -0.282 0.000 0.950 52 Q CA 0.558 56.069 55.803 -0.487 0.000 0.863 52 Q CB -0.108 28.478 28.738 -0.254 0.000 0.944 52 Q HN 0.670 nan 8.270 nan 0.000 0.465 53 I N -2.969 117.440 120.570 -0.269 0.000 3.149 53 I HA 0.335 4.505 4.170 0.000 0.000 0.310 53 I C -0.586 175.434 176.117 -0.161 0.000 1.343 53 I CA -1.668 59.526 61.300 -0.176 0.000 0.955 53 I CB 1.161 39.092 38.000 -0.115 0.000 1.309 53 I HN -0.177 nan 8.210 nan 0.000 0.478 54 V N 4.284 124.132 119.914 -0.110 0.000 2.726 54 V HA -0.021 4.099 4.120 0.000 0.000 0.304 54 V C 1.504 177.570 176.094 -0.046 0.000 1.115 54 V CA 1.410 63.668 62.300 -0.071 0.000 1.264 54 V CB -0.821 30.974 31.823 -0.046 0.000 0.867 54 V HN 1.022 nan 8.190 nan 0.000 0.498 55 N N 1.487 120.198 118.700 0.017 0.000 2.828 55 N HA -0.188 4.552 4.740 0.000 0.000 0.248 55 N C -0.284 175.209 175.510 -0.029 0.000 1.044 55 N CA 1.579 54.671 53.050 0.070 0.000 0.851 55 N CB -0.751 37.743 38.487 0.011 0.000 1.136 55 N HN 1.060 nan 8.380 nan 0.000 0.572 56 D N -0.534 119.830 120.400 -0.061 0.000 2.649 56 D HA 0.582 5.222 4.640 0.000 0.000 0.249 56 D C -1.005 175.223 176.300 -0.121 0.000 1.112 56 D CA -0.589 53.258 54.000 -0.255 0.000 0.850 56 D CB 0.624 41.290 40.800 -0.224 0.000 1.399 56 D HN 0.101 nan 8.370 nan 0.000 0.503 57 F N 0.934 120.821 119.950 -0.105 0.000 2.588 57 F HA 0.438 4.965 4.527 0.000 0.000 0.318 57 F C -1.025 174.858 175.800 0.139 0.000 1.155 57 F CA -1.111 56.869 58.000 -0.033 0.000 0.967 57 F CB 1.149 40.196 39.000 0.078 0.000 1.236 57 F HN 0.029 nan 8.300 nan 0.000 0.455 58 Q N 2.949 122.928 119.800 0.298 0.000 2.278 58 Q HA 0.367 4.707 4.340 0.000 0.000 0.257 58 Q C -0.419 175.787 176.000 0.343 0.000 0.928 58 Q CA -0.676 55.311 55.803 0.306 0.000 0.932 58 Q CB 2.502 31.448 28.738 0.346 0.000 1.221 58 Q HN 0.758 nan 8.270 nan 0.000 0.434 59 K N 0.659 121.157 120.400 0.164 0.000 2.336 59 K HA 0.324 4.644 4.320 0.000 0.000 0.262 59 K C 0.505 177.028 176.600 -0.127 0.000 0.992 59 K CA 0.141 56.293 56.287 -0.226 0.000 0.927 59 K CB 0.531 32.947 32.500 -0.139 0.000 0.956 59 K HN 0.765 nan 8.250 nan 0.000 0.495 60 G N 0.421 109.079 108.800 -0.237 0.000 2.753 60 G HA2 0.052 4.012 3.960 0.000 0.000 0.285 60 G HA3 0.052 4.012 3.960 0.000 0.000 0.285 60 G C -0.153 174.714 174.900 -0.055 0.000 1.344 60 G CA -0.417 44.635 45.100 -0.079 0.000 1.050 60 G HN 0.560 nan 8.290 nan 0.000 0.532 61 D N -0.556 119.841 120.400 -0.005 0.000 2.234 61 D HA -0.076 4.564 4.640 0.000 0.000 0.205 61 D C 2.110 178.429 176.300 0.031 0.000 0.962 61 D CA 0.783 54.792 54.000 0.015 0.000 0.855 61 D CB 0.077 40.896 40.800 0.031 0.000 0.951 61 D HN 0.418 nan 8.370 nan 0.000 0.500 62 I N -2.785 117.813 120.570 0.047 0.000 3.891 62 I HA 0.413 4.583 4.170 0.000 0.000 0.331 62 I C 1.435 177.655 176.117 0.172 0.000 1.406 62 I CA -0.266 61.099 61.300 0.109 0.000 1.139 62 I CB 0.191 38.277 38.000 0.143 0.000 1.056 62 I HN -0.249 nan 8.210 nan 0.000 0.399 63 A N 0.826 123.675 122.820 0.048 0.000 2.272 63 A HA -0.058 4.262 4.320 0.000 0.000 0.213 63 A C 0.946 178.648 177.584 0.198 0.000 1.183 63 A CA 0.715 52.768 52.037 0.028 0.000 0.719 63 A CB -0.564 18.187 19.000 -0.414 0.000 0.771 63 A HN 0.467 nan 8.150 nan 0.000 0.484 64 E N -0.182 120.106 120.200 0.147 0.000 2.292 64 E HA 0.336 4.686 4.350 0.000 0.000 0.265 64 E C 1.120 177.694 176.600 -0.043 0.000 1.093 64 E CA 0.919 57.360 56.400 0.068 0.000 0.922 64 E CB 0.152 29.877 29.700 0.041 0.000 1.001 64 E HN 0.630 nan 8.360 nan 0.000 0.444 65 G N 3.448 112.203 108.800 -0.075 0.000 2.201 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.212 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.212 65 G C -0.238 174.451 174.900 -0.351 0.000 0.994 65 G CA -0.245 44.699 45.100 -0.260 0.000 0.644 65 G HN 0.432 nan 8.290 nan 0.000 0.508 66 Y N 1.092 121.438 120.300 0.076 0.000 2.549 66 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 66 Y C 0.623 176.586 175.900 0.105 0.000 1.053 66 Y CA -0.309 57.823 58.100 0.053 0.000 1.105 66 Y CB 2.323 40.839 38.460 0.094 0.000 1.258 66 Y HN 0.478 nan 8.280 nan 0.000 0.478 67 S N 0.538 116.266 115.700 0.047 0.000 2.546 67 S HA 0.875 5.345 4.470 0.000 0.000 0.274 67 S C -1.205 173.082 174.600 -0.522 0.000 1.121 67 S CA -0.766 57.306 58.200 -0.213 0.000 0.887 67 S CB 1.395 64.516 63.200 -0.132 0.000 1.094 67 S HN 0.955 nan 8.310 nan 0.000 0.474 68 V N -1.078 118.334 119.914 -0.837 0.000 3.130 68 V HA 1.017 5.137 4.120 0.000 0.000 0.310 68 V C -0.426 175.087 176.094 -0.969 0.000 1.158 68 V CA -0.386 61.391 62.300 -0.871 0.000 1.029 68 V CB 1.285 32.510 31.823 -0.997 0.000 1.057 68 V HN 1.558 nan 8.190 nan 0.000 0.436 69 S N 1.582 116.921 115.700 -0.603 0.000 2.595 69 S HA 0.877 5.347 4.470 0.000 0.000 0.281 69 S C -0.564 173.966 174.600 -0.116 0.000 1.117 69 S CA -0.802 57.110 58.200 -0.481 0.000 0.873 69 S CB 2.461 65.532 63.200 -0.214 0.000 1.108 69 S HN 1.239 nan 8.310 nan 0.000 0.477 70 R N 0.563 121.069 120.500 0.010 0.000 2.647 70 R HA 0.355 4.695 4.340 0.000 0.000 0.295 70 R C 0.620 176.953 176.300 0.055 0.000 1.267 70 R CA -0.187 55.953 56.100 0.067 0.000 1.386 70 R CB -0.447 29.869 30.300 0.026 0.000 1.309 70 R HN 0.747 nan 8.270 nan 0.000 0.692 71 E N 0.610 120.836 120.200 0.043 0.000 2.097 71 E HA -0.149 4.201 4.350 0.000 0.000 0.196 71 E C -0.205 176.402 176.600 0.012 0.000 1.000 71 E CA 1.343 57.761 56.400 0.029 0.000 0.804 71 E CB 0.229 29.939 29.700 0.017 0.000 0.740 71 E HN 0.312 nan 8.360 nan 0.000 0.454 72 K N -0.145 120.260 120.400 0.008 0.000 2.340 72 K HA 0.207 4.527 4.320 0.000 0.000 0.244 72 K C 0.793 177.383 176.600 -0.018 0.000 0.973 72 K CA -0.448 55.835 56.287 -0.005 0.000 0.828 72 K CB 2.026 34.524 32.500 -0.003 0.000 1.226 72 K HN -0.230 nan 8.250 nan 0.000 0.437 73 K N 1.077 121.459 120.400 -0.030 0.000 2.097 73 K HA -0.183 4.138 4.320 0.000 0.000 0.206 73 K C 0.764 177.339 176.600 -0.042 0.000 1.049 73 K CA 1.885 58.144 56.287 -0.047 0.000 0.933 73 K CB 0.259 32.732 32.500 -0.045 0.000 0.717 73 K HN 0.410 nan 8.250 nan 0.000 0.442 74 E N 0.224 120.407 120.200 -0.027 0.000 2.208 74 E HA -0.018 4.332 4.350 0.000 0.000 0.193 74 E C 0.399 177.003 176.600 0.006 0.000 0.988 74 E CA 0.374 56.760 56.400 -0.023 0.000 0.828 74 E CB 0.289 29.975 29.700 -0.024 0.000 0.763 74 E HN 0.047 nan 8.360 nan 0.000 0.478 75 S N -0.538 115.181 115.700 0.031 0.000 2.482 75 S HA 0.530 5.000 4.470 0.000 0.000 0.303 75 S C -1.537 173.172 174.600 0.183 0.000 1.091 75 S CA -0.723 57.527 58.200 0.084 0.000 1.057 75 S CB 0.509 63.744 63.200 0.058 0.000 1.031 75 S HN 0.095 nan 8.310 nan 0.000 0.485 76 F N 6.930 126.892 119.950 0.021 0.000 2.769 76 F HA 0.467 4.994 4.527 0.000 0.000 0.358 76 F C -2.620 173.307 175.800 0.212 0.000 1.285 76 F CA -2.437 55.596 58.000 0.055 0.000 1.199 76 F CB 1.397 40.420 39.000 0.038 0.000 1.558 76 F HN 0.327 nan 8.300 nan 0.000 0.583 77 P HA 0.145 nan 4.420 nan 0.000 0.271 77 P C -0.775 176.280 177.300 -0.408 0.000 1.226 77 P CA -0.172 62.872 63.100 -0.093 0.000 0.765 77 P CB 2.010 33.655 31.700 -0.091 0.000 0.835 78 L N 4.156 125.007 121.223 -0.621 0.000 2.282 78 L HA 0.452 4.792 4.340 0.000 0.000 0.288 78 L C -0.270 176.221 176.870 -0.631 0.000 1.033 78 L CA 0.238 54.490 54.840 -0.979 0.000 0.807 78 L CB 1.293 42.163 42.059 -1.982 0.000 1.209 78 L HN 0.238 nan 8.230 nan 0.000 0.423 79 T N 4.763 119.056 114.554 -0.434 0.000 2.771 79 T HA 0.468 4.819 4.350 0.000 0.000 0.281 79 T C -0.605 173.998 174.700 -0.162 0.000 0.982 79 T CA -0.326 61.610 62.100 -0.274 0.000 0.978 79 T CB 1.150 69.894 68.868 -0.206 0.000 0.930 79 T HN 0.349 nan 8.240 nan 0.000 0.447 80 V N 5.396 125.209 119.914 -0.168 0.000 2.334 80 V HA 0.304 4.424 4.120 0.000 0.000 0.267 80 V C 1.099 177.106 176.094 -0.144 0.000 1.040 80 V CA -0.882 61.342 62.300 -0.128 0.000 0.866 80 V CB 0.440 32.170 31.823 -0.156 0.000 1.019 80 V HN 1.070 nan 8.190 nan 0.000 0.468 81 T N 1.410 115.869 114.554 -0.158 0.000 2.868 81 T HA 0.142 4.492 4.350 0.000 0.000 0.292 81 T C 1.501 176.136 174.700 -0.109 0.000 1.028 81 T CA 0.086 62.116 62.100 -0.116 0.000 1.059 81 T CB 1.245 70.054 68.868 -0.099 0.000 0.991 81 T HN 0.725 nan 8.240 nan 0.000 0.531 82 S N 1.111 116.769 115.700 -0.070 0.000 2.440 82 S HA -0.122 4.348 4.470 0.000 0.000 0.238 82 S C 2.311 176.877 174.600 -0.057 0.000 1.010 82 S CA 0.625 58.795 58.200 -0.050 0.000 0.972 82 S CB -1.099 62.084 63.200 -0.029 0.000 0.774 82 S HN 1.041 nan 8.310 nan 0.000 0.501 83 A N 0.888 123.665 122.820 -0.071 0.000 2.019 83 A HA 0.003 4.323 4.320 0.000 0.000 0.219 83 A C 1.464 178.989 177.584 -0.098 0.000 1.164 83 A CA 1.070 53.066 52.037 -0.069 0.000 0.644 83 A CB -0.669 18.292 19.000 -0.065 0.000 0.805 83 A HN 0.540 nan 8.150 nan 0.000 0.449 84 Q N 0.901 120.607 119.800 -0.157 0.000 2.244 84 Q HA 0.104 4.444 4.340 0.000 0.000 0.278 84 Q C -0.001 175.942 176.000 -0.094 0.000 1.093 84 Q CA 0.925 56.604 55.803 -0.207 0.000 0.916 84 Q CB 0.248 28.788 28.738 -0.330 0.000 1.159 84 Q HN 0.451 nan 8.270 nan 0.000 0.384 85 K N 2.993 123.356 120.400 -0.061 0.000 2.437 85 K HA 0.180 4.500 4.320 0.000 0.000 0.205 85 K C -0.434 176.177 176.600 0.018 0.000 1.026 85 K CA -0.211 56.068 56.287 -0.013 0.000 1.153 85 K CB 0.255 32.751 32.500 -0.006 0.000 0.863 85 K HN 0.497 nan 8.250 nan 0.000 0.502 86 N N 2.010 120.729 118.700 0.032 0.000 2.514 86 N HA 0.037 4.777 4.740 0.000 0.000 0.277 86 N C -1.270 174.292 175.510 0.086 0.000 1.126 86 N CA -1.464 51.633 53.050 0.079 0.000 0.978 86 N CB 0.975 39.549 38.487 0.144 0.000 1.106 86 N HN -0.061 nan 8.380 nan 0.000 0.461 87 P HA -0.047 nan 4.420 nan 0.000 0.215 87 P C -0.479 176.878 177.300 0.094 0.000 1.157 87 P CA 1.208 64.356 63.100 0.080 0.000 0.863 87 P CB 0.454 32.195 31.700 0.069 0.000 0.787 88 T N -1.436 113.181 114.554 0.105 0.000 3.401 88 T HA 0.549 4.899 4.350 0.000 0.000 0.405 88 T C -1.680 173.083 174.700 0.105 0.000 1.688 88 T CA -0.035 62.136 62.100 0.119 0.000 1.143 88 T CB 1.114 70.040 68.868 0.097 0.000 1.526 88 T HN 0.305 nan 8.240 nan 0.000 0.472 89 A N 2.066 124.954 122.820 0.114 0.000 2.599 89 A HA 0.851 5.171 4.320 0.000 0.000 0.290 89 A C -2.175 175.390 177.584 -0.032 0.000 1.101 89 A CA -0.787 51.240 52.037 -0.016 0.000 0.674 89 A CB 1.135 20.014 19.000 -0.201 0.000 1.277 89 A HN 0.819 nan 8.150 nan 0.000 0.419 90 F N 1.056 120.852 119.950 -0.255 0.000 2.405 90 F HA 0.698 5.226 4.527 0.000 0.000 0.355 90 F C -1.244 174.387 175.800 -0.283 0.000 1.121 90 F CA -0.141 57.762 58.000 -0.161 0.000 1.112 90 F CB 0.715 39.658 39.000 -0.096 0.000 1.126 90 F HN 0.468 nan 8.300 nan 0.000 0.481 91 Y N 6.882 126.965 120.300 -0.361 0.000 2.335 91 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 91 Y C -0.566 175.227 175.900 -0.177 0.000 0.977 91 Y CA -0.844 57.200 58.100 -0.093 0.000 1.114 91 Y CB 1.446 39.903 38.460 -0.006 0.000 1.182 91 Y HN 0.424 nan 8.280 nan 0.000 0.463 92 L N 4.120 125.479 121.223 0.228 0.000 2.362 92 L HA 0.554 4.894 4.340 0.000 0.000 0.275 92 L C -1.039 175.899 176.870 0.114 0.000 0.998 92 L CA -0.643 54.275 54.840 0.131 0.000 0.820 92 L CB 1.411 43.621 42.059 0.251 0.000 1.270 92 L HN 0.813 nan 8.230 nan 0.000 0.415 93 c N 4.596 123.021 118.600 -0.291 0.000 2.366 93 c HA 0.939 5.509 4.570 0.000 0.000 0.345 93 c C 0.229 174.233 174.090 -0.144 0.000 1.209 93 c CA -0.111 55.811 56.329 -0.678 0.000 2.050 93 c CB 0.953 42.717 42.510 -1.243 0.000 2.359 93 c HN 0.963 nan 8.230 nan 0.000 0.527 94 A N 3.141 125.933 122.820 -0.045 0.000 2.587 94 A HA 0.908 5.228 4.320 0.000 0.000 0.293 94 A C -0.663 177.034 177.584 0.188 0.000 1.087 94 A CA -0.091 51.947 52.037 0.000 0.000 0.692 94 A CB 1.546 20.449 19.000 -0.162 0.000 1.291 94 A HN 1.664 nan 8.150 nan 0.000 0.407 95 S N 0.503 116.296 115.700 0.155 0.000 2.595 95 S HA 0.929 5.399 4.470 0.000 0.000 0.281 95 S C -0.571 174.148 174.600 0.197 0.000 1.117 95 S CA -0.716 57.647 58.200 0.272 0.000 0.873 95 S CB 2.139 65.492 63.200 0.254 0.000 1.108 95 S HN 1.283 nan 8.310 nan 0.000 0.477 96 R N -0.107 120.429 120.500 0.059 0.000 2.762 96 R HA 0.326 4.666 4.340 0.000 0.000 0.271 96 R C -0.803 175.273 176.300 -0.373 0.000 1.038 96 R CA -0.472 55.451 56.100 -0.294 0.000 0.906 96 R CB 0.755 31.089 30.300 0.056 0.000 1.259 96 R HN 0.735 nan 8.270 nan 0.000 0.457 97 D N 0.858 121.045 120.400 -0.356 0.000 2.106 97 D HA -0.003 4.637 4.640 0.000 0.000 0.203 97 D C 0.351 176.622 176.300 -0.047 0.000 0.977 97 D CA 1.248 55.138 54.000 -0.184 0.000 0.844 97 D CB 0.293 41.008 40.800 -0.141 0.000 1.002 97 D HN 0.512 nan 8.370 nan 0.000 0.461 98 R N -2.428 118.075 120.500 0.005 0.000 3.324 98 R HA 0.249 4.589 4.340 0.000 0.000 0.270 98 R C 0.665 177.008 176.300 0.071 0.000 0.893 98 R CA -0.245 55.897 56.100 0.070 0.000 0.794 98 R CB -0.333 29.991 30.300 0.040 0.000 1.510 98 R HN 0.184 nan 8.270 nan 0.000 0.493 99 G N -0.031 108.817 108.800 0.080 0.000 2.665 99 G HA2 -0.369 3.591 3.960 0.000 0.000 0.326 99 G HA3 -0.369 3.591 3.960 0.000 0.000 0.326 99 G C 0.186 175.114 174.900 0.048 0.000 1.231 99 G CA 1.027 46.159 45.100 0.053 0.000 0.992 99 G HN 1.007 nan 8.290 nan 0.000 0.549 100 T N 1.971 116.543 114.554 0.029 0.000 3.584 100 T HA 0.472 4.822 4.350 0.000 0.000 0.259 100 T C -0.043 174.666 174.700 0.015 0.000 1.009 100 T CA -0.082 62.028 62.100 0.018 0.000 1.103 100 T CB 0.756 69.629 68.868 0.009 0.000 1.099 100 T HN 0.515 nan 8.240 nan 0.000 0.539 101 E N 1.574 121.785 120.200 0.018 0.000 2.405 101 E HA 0.313 4.663 4.350 0.000 0.000 0.253 101 E C 0.293 176.905 176.600 0.020 0.000 1.257 101 E CA -0.548 55.860 56.400 0.014 0.000 0.960 101 E CB 0.932 30.627 29.700 -0.008 0.000 1.077 101 E HN 0.226 nan 8.360 nan 0.000 0.512 102 K N 0.678 121.112 120.400 0.058 0.000 2.368 102 K HA 0.199 4.519 4.320 0.000 0.000 0.282 102 K C -0.280 176.407 176.600 0.145 0.000 1.035 102 K CA -0.097 56.246 56.287 0.093 0.000 0.973 102 K CB 0.335 32.919 32.500 0.140 0.000 0.957 102 K HN 0.240 nan 8.250 nan 0.000 0.474 103 L N 4.613 125.838 121.223 0.003 0.000 2.334 103 L HA 0.388 4.728 4.340 0.000 0.000 0.277 103 L C -0.605 176.125 176.870 -0.232 0.000 1.075 103 L CA -0.747 53.995 54.840 -0.165 0.000 0.804 103 L CB 0.538 42.283 42.059 -0.524 0.000 1.174 103 L HN 0.447 nan 8.230 nan 0.000 0.438 104 F N 1.904 121.565 119.950 -0.482 0.000 2.458 104 F HA 0.496 5.024 4.527 0.000 0.000 0.336 104 F C -0.128 175.377 175.800 -0.492 0.000 1.114 104 F CA -0.817 57.001 58.000 -0.304 0.000 0.987 104 F CB 1.231 40.225 39.000 -0.010 0.000 1.130 104 F HN 0.095 nan 8.300 nan 0.000 0.458 105 F N 1.070 121.088 119.950 0.114 0.000 2.422 105 F HA 0.667 5.194 4.527 0.000 0.000 0.333 105 F C 0.929 176.754 175.800 0.042 0.000 1.095 105 F CA -1.015 57.020 58.000 0.059 0.000 1.038 105 F CB 0.922 39.922 39.000 -0.000 0.000 1.156 105 F HN 0.566 nan 8.300 nan 0.000 0.483 106 G N 0.197 109.094 108.800 0.161 0.000 2.653 106 G HA2 0.296 4.256 3.960 0.000 0.000 0.265 106 G HA3 0.296 4.256 3.960 0.000 0.000 0.265 106 G C 0.587 175.543 174.900 0.094 0.000 1.237 106 G CA -0.316 44.825 45.100 0.067 0.000 0.946 106 G HN 0.708 nan 8.290 nan 0.000 0.522 107 S N -0.962 114.766 115.700 0.048 0.000 2.481 107 S HA 0.347 4.817 4.470 0.000 0.000 0.231 107 S C 1.313 175.952 174.600 0.065 0.000 0.996 107 S CA 0.555 58.788 58.200 0.056 0.000 0.942 107 S CB -0.574 62.640 63.200 0.023 0.000 0.768 107 S HN 2.230 nan 8.310 nan 0.000 0.520 108 G N -0.139 108.635 108.800 -0.043 0.000 2.690 108 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 108 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 108 G C -0.712 173.933 174.900 -0.425 0.000 1.277 108 G CA -0.572 44.323 45.100 -0.342 0.000 0.799 108 G HN 0.456 nan 8.290 nan 0.000 0.613 109 T N 1.357 115.493 114.554 -0.697 0.000 3.032 109 T HA 0.537 4.887 4.350 0.000 0.000 0.312 109 T C -0.350 174.164 174.700 -0.309 0.000 1.078 109 T CA -0.554 61.312 62.100 -0.390 0.000 1.028 109 T CB 1.967 70.736 68.868 -0.164 0.000 1.091 109 T HN 0.752 nan 8.240 nan 0.000 0.457 110 Q N 2.539 122.232 119.800 -0.179 0.000 2.303 110 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 110 Q C -1.381 174.648 176.000 0.048 0.000 0.941 110 Q CA -0.852 54.978 55.803 0.046 0.000 0.931 110 Q CB 0.944 29.769 28.738 0.145 0.000 1.215 110 Q HN 0.463 nan 8.270 nan 0.000 0.437 111 L N 3.633 124.959 121.223 0.171 0.000 2.277 111 L HA 0.374 4.714 4.340 0.000 0.000 0.284 111 L C -1.076 175.881 176.870 0.146 0.000 1.028 111 L CA 0.172 55.103 54.840 0.151 0.000 0.835 111 L CB 1.432 43.627 42.059 0.225 0.000 1.215 111 L HN 0.441 nan 8.230 nan 0.000 0.425 112 S N 3.868 119.621 115.700 0.089 0.000 2.475 112 S HA 0.583 5.053 4.470 0.000 0.000 0.281 112 S C -0.308 174.317 174.600 0.041 0.000 1.198 112 S CA -0.582 57.650 58.200 0.053 0.000 1.063 112 S CB 1.409 64.595 63.200 -0.024 0.000 0.972 112 S HN 0.387 nan 8.310 nan 0.000 0.486 113 V N 5.366 125.320 119.914 0.067 0.000 2.394 113 V HA 0.669 4.789 4.120 0.000 0.000 0.282 113 V C -0.438 175.712 176.094 0.092 0.000 1.031 113 V CA -0.579 61.772 62.300 0.086 0.000 0.881 113 V CB 0.431 32.306 31.823 0.086 0.000 0.982 113 V HN 0.757 nan 8.190 nan 0.000 0.451 114 L N 2.735 124.033 121.223 0.124 0.000 2.794 114 L HA 0.725 5.065 4.340 0.000 0.000 0.261 114 L C -0.275 176.698 176.870 0.172 0.000 0.989 114 L CA -0.384 54.549 54.840 0.155 0.000 0.900 114 L CB 1.797 43.971 42.059 0.190 0.000 1.473 114 L HN 0.272 nan 8.230 nan 0.000 0.414 115 E N -0.387 119.908 120.200 0.158 0.000 2.364 115 E HA 0.077 4.427 4.350 0.000 0.000 0.203 115 E C -0.270 176.419 176.600 0.147 0.000 0.888 115 E CA 0.669 57.151 56.400 0.137 0.000 0.989 115 E CB 0.057 29.814 29.700 0.095 0.000 0.985 115 E HN 0.858 nan 8.360 nan 0.000 0.499 116 D N 2.490 122.985 120.400 0.158 0.000 2.662 116 D HA -0.072 4.568 4.640 0.000 0.000 0.228 116 D C 0.585 177.012 176.300 0.212 0.000 1.090 116 D CA 0.087 54.174 54.000 0.145 0.000 1.118 116 D CB -0.259 40.610 40.800 0.115 0.000 1.129 116 D HN 0.178 nan 8.370 nan 0.000 0.472 117 L N 0.324 121.677 121.223 0.218 0.000 2.651 117 L HA -0.141 4.199 4.340 0.000 0.000 0.236 117 L C 1.569 178.630 176.870 0.318 0.000 1.173 117 L CA 0.279 55.300 54.840 0.301 0.000 0.843 117 L CB -0.557 41.683 42.059 0.301 0.000 0.964 117 L HN 0.258 nan 8.230 nan 0.000 0.454 118 N N 0.643 119.449 118.700 0.177 0.000 2.216 118 N HA -0.113 4.628 4.740 0.000 0.000 0.183 118 N C 1.334 176.931 175.510 0.146 0.000 1.017 118 N CA 0.970 54.079 53.050 0.099 0.000 0.861 118 N CB -0.009 38.501 38.487 0.038 0.000 0.986 118 N HN 0.361 nan 8.380 nan 0.000 0.428 119 K N 1.036 121.552 120.400 0.193 0.000 2.404 119 K HA 0.189 4.510 4.320 0.000 0.000 0.194 119 K C 0.274 177.136 176.600 0.437 0.000 1.023 119 K CA -0.150 56.279 56.287 0.237 0.000 1.094 119 K CB -0.006 32.475 32.500 -0.031 0.000 0.841 119 K HN -0.030 nan 8.250 nan 0.000 0.523 120 V N 2.658 122.811 119.914 0.398 0.000 2.529 120 V HA 0.034 4.154 4.120 0.000 0.000 0.292 120 V C -0.252 175.909 176.094 0.113 0.000 1.028 120 V CA 0.418 62.988 62.300 0.451 0.000 1.074 120 V CB -0.525 31.488 31.823 0.317 0.000 0.958 120 V HN 0.002 nan 8.190 nan 0.000 0.481 121 F N 6.487 126.636 119.950 0.333 0.000 2.574 121 F HA 0.531 5.058 4.527 0.000 0.000 0.313 121 F C -2.167 173.454 175.800 -0.298 0.000 1.130 121 F CA -2.090 55.959 58.000 0.081 0.000 0.936 121 F CB 2.821 41.892 39.000 0.118 0.000 1.219 121 F HN 0.318 nan 8.300 nan 0.000 0.445 122 P HA 0.259 nan 4.420 nan 0.000 0.274 122 P C -2.893 174.177 177.300 -0.383 0.000 1.256 122 P CA -1.452 61.061 63.100 -0.978 0.000 0.795 122 P CB 0.878 32.298 31.700 -0.467 0.000 1.038 123 P HA 0.327 nan 4.420 nan 0.000 0.283 123 P C -0.631 176.648 177.300 -0.034 0.000 1.271 123 P CA -0.399 62.678 63.100 -0.038 0.000 0.841 123 P CB 1.471 33.088 31.700 -0.139 0.000 1.122 124 E N -0.010 120.212 120.200 0.037 0.000 2.191 124 E HA 0.469 4.819 4.350 0.000 0.000 0.274 124 E C -0.811 175.796 176.600 0.011 0.000 0.948 124 E CA -0.979 55.427 56.400 0.010 0.000 0.802 124 E CB 2.017 31.729 29.700 0.020 0.000 1.137 124 E HN 0.169 nan 8.360 nan 0.000 0.397 125 V N 1.356 121.253 119.914 -0.029 0.000 2.656 125 V HA 0.712 4.832 4.120 0.000 0.000 0.307 125 V C -0.557 175.481 176.094 -0.095 0.000 1.051 125 V CA -0.617 61.648 62.300 -0.059 0.000 0.893 125 V CB 1.702 33.464 31.823 -0.102 0.000 0.999 125 V HN 0.801 nan 8.190 nan 0.000 0.426 126 A N 3.837 126.572 122.820 -0.141 0.000 2.475 126 A HA 0.929 5.249 4.320 0.000 0.000 0.301 126 A C -1.439 175.851 177.584 -0.490 0.000 1.059 126 A CA -0.584 51.267 52.037 -0.310 0.000 0.710 126 A CB 2.174 20.970 19.000 -0.339 0.000 1.288 126 A HN 0.650 nan 8.150 nan 0.000 0.408 127 V N 1.567 121.141 119.914 -0.566 0.000 2.540 127 V HA 0.563 4.683 4.120 0.000 0.000 0.302 127 V C -1.292 174.447 176.094 -0.591 0.000 1.035 127 V CA -0.262 61.786 62.300 -0.420 0.000 0.873 127 V CB 1.241 33.006 31.823 -0.096 0.000 0.992 127 V HN 0.699 nan 8.190 nan 0.000 0.428 128 F N 2.297 122.290 119.950 0.072 0.000 2.444 128 F HA 0.498 5.025 4.527 0.000 0.000 0.342 128 F C 0.856 176.624 175.800 -0.054 0.000 1.121 128 F CA -0.763 57.251 58.000 0.024 0.000 0.997 128 F CB 1.189 40.197 39.000 0.014 0.000 1.130 128 F HN 0.478 nan 8.300 nan 0.000 0.454 129 E N 4.014 124.256 120.200 0.070 0.000 2.408 129 E HA 0.142 4.492 4.350 0.000 0.000 0.259 129 E C -2.283 174.155 176.600 -0.270 0.000 1.110 129 E CA -1.668 54.614 56.400 -0.197 0.000 0.929 129 E CB -0.068 29.630 29.700 -0.003 0.000 0.971 129 E HN 0.262 nan 8.360 nan 0.000 0.438 130 P HA -0.021 nan 4.420 nan 0.000 0.272 130 P C -0.608 176.555 177.300 -0.229 0.000 1.223 130 P CA -0.262 62.582 63.100 -0.427 0.000 0.784 130 P CB 0.720 32.020 31.700 -0.666 0.000 0.923 131 S N 0.296 115.916 115.700 -0.133 0.000 2.565 131 S HA 0.085 4.555 4.470 0.000 0.000 0.276 131 S C 1.320 175.890 174.600 -0.051 0.000 1.326 131 S CA -0.636 57.526 58.200 -0.063 0.000 1.045 131 S CB 0.610 63.783 63.200 -0.045 0.000 0.918 131 S HN 0.592 nan 8.310 nan 0.000 0.505 132 E N 1.755 121.945 120.200 -0.017 0.000 2.331 132 E HA -0.174 4.176 4.350 0.000 0.000 0.199 132 E C 1.697 178.253 176.600 -0.074 0.000 1.008 132 E CA 1.111 57.504 56.400 -0.012 0.000 0.843 132 E CB -0.437 29.266 29.700 0.005 0.000 0.761 132 E HN 0.763 nan 8.360 nan 0.000 0.507 133 A N 1.791 124.557 122.820 -0.089 0.000 1.930 133 A HA -0.179 4.141 4.320 0.000 0.000 0.215 133 A C 2.143 179.649 177.584 -0.129 0.000 1.176 133 A CA 1.267 53.204 52.037 -0.167 0.000 0.632 133 A CB -0.368 18.592 19.000 -0.067 0.000 0.819 133 A HN 0.346 nan 8.150 nan 0.000 0.445 134 E N -0.030 120.146 120.200 -0.040 0.000 2.072 134 E HA -0.139 4.211 4.350 0.000 0.000 0.191 134 E C 1.876 178.473 176.600 -0.004 0.000 0.985 134 E CA 0.989 57.390 56.400 0.001 0.000 0.801 134 E CB -0.192 29.484 29.700 -0.039 0.000 0.750 134 E HN 0.647 nan 8.360 nan 0.000 0.452 135 I N 1.204 121.755 120.570 -0.031 0.000 2.127 135 I HA -0.250 3.920 4.170 0.000 0.000 0.241 135 I C 1.952 178.076 176.117 0.011 0.000 1.075 135 I CA 1.544 62.847 61.300 0.005 0.000 1.334 135 I CB -0.247 37.777 38.000 0.040 0.000 1.040 135 I HN 0.121 nan 8.210 nan 0.000 0.405 136 S N -1.422 114.250 115.700 -0.046 0.000 2.699 136 S HA 0.164 4.634 4.470 0.000 0.000 0.251 136 S C 0.528 175.101 174.600 -0.044 0.000 1.179 136 S CA -0.274 57.894 58.200 -0.053 0.000 1.200 136 S CB -0.444 62.699 63.200 -0.094 0.000 0.848 136 S HN 0.519 nan 8.310 nan 0.000 0.472 137 H N -0.404 118.673 119.070 0.010 0.000 2.612 137 H HA 0.062 4.619 4.556 0.000 0.000 0.193 137 H C 1.683 177.012 175.328 0.002 0.000 0.875 137 H CA 0.552 56.602 56.048 0.004 0.000 0.923 137 H CB 0.673 30.433 29.762 -0.002 0.000 1.170 137 H HN 0.603 nan 8.280 nan 0.000 0.459 138 T N -1.596 113.041 114.554 0.138 0.000 3.001 138 T HA 0.032 4.382 4.350 0.000 0.000 0.251 138 T C 0.746 175.475 174.700 0.049 0.000 1.040 138 T CA 0.050 62.189 62.100 0.066 0.000 0.985 138 T CB 0.672 69.564 68.868 0.039 0.000 1.011 138 T HN 0.078 nan 8.240 nan 0.000 0.509 139 Q N 0.219 120.053 119.800 0.056 0.000 2.452 139 Q HA -0.120 4.220 4.340 0.000 0.000 0.248 139 Q C -0.507 175.523 176.000 0.050 0.000 0.874 139 Q CA 1.114 56.950 55.803 0.055 0.000 1.208 139 Q CB -1.208 27.562 28.738 0.053 0.000 1.569 139 Q HN 0.549 nan 8.270 nan 0.000 0.579 140 K N -0.630 119.787 120.400 0.028 0.000 2.295 140 K HA 0.851 5.171 4.320 0.000 0.000 0.239 140 K C -0.450 176.130 176.600 -0.033 0.000 0.991 140 K CA -0.248 56.042 56.287 0.006 0.000 0.845 140 K CB 2.112 34.602 32.500 -0.016 0.000 1.197 140 K HN 0.055 nan 8.250 nan 0.000 0.441 141 A N 0.826 123.601 122.820 -0.075 0.000 2.374 141 A HA 0.612 4.933 4.320 0.000 0.000 0.305 141 A C -0.941 176.478 177.584 -0.276 0.000 1.053 141 A CA -0.540 51.367 52.037 -0.216 0.000 0.726 141 A CB 1.133 19.977 19.000 -0.260 0.000 1.229 141 A HN 0.477 nan 8.150 nan 0.000 0.431 142 T N 3.267 117.631 114.554 -0.317 0.000 2.815 142 T HA 0.514 4.864 4.350 0.000 0.000 0.289 142 T C -0.412 174.091 174.700 -0.327 0.000 1.000 142 T CA -0.118 61.813 62.100 -0.282 0.000 0.958 142 T CB 0.409 69.174 68.868 -0.173 0.000 0.944 142 T HN 0.476 nan 8.240 nan 0.000 0.442 143 L N 3.447 124.453 121.223 -0.361 0.000 2.307 143 L HA 0.654 4.994 4.340 0.000 0.000 0.282 143 L C -0.270 176.607 176.870 0.011 0.000 1.051 143 L CA -0.944 53.747 54.840 -0.248 0.000 0.804 143 L CB 1.337 43.201 42.059 -0.324 0.000 1.197 143 L HN 0.302 nan 8.230 nan 0.000 0.431 144 V N 2.003 122.037 119.914 0.201 0.000 2.513 144 V HA 0.349 4.469 4.120 0.000 0.000 0.299 144 V C -0.479 175.864 176.094 0.415 0.000 1.035 144 V CA -0.606 61.897 62.300 0.338 0.000 0.889 144 V CB 2.004 34.016 31.823 0.315 0.000 0.988 144 V HN 0.882 nan 8.190 nan 0.000 0.440 145 c N 6.664 125.499 118.600 0.391 0.000 2.369 145 c HA 0.707 5.278 4.570 0.000 0.000 0.322 145 c C -0.614 173.572 174.090 0.160 0.000 1.258 145 c CA -0.559 55.857 56.329 0.144 0.000 1.487 145 c CB -0.207 42.220 42.510 -0.140 0.000 2.165 145 c HN 0.863 nan 8.230 nan 0.000 0.483 146 L N 5.934 127.245 121.223 0.146 0.000 2.319 146 L HA 0.630 4.970 4.340 0.000 0.000 0.281 146 L C 0.325 177.268 176.870 0.122 0.000 1.005 146 L CA -0.234 54.722 54.840 0.194 0.000 0.828 146 L CB 1.451 43.713 42.059 0.338 0.000 1.227 146 L HN 0.826 nan 8.230 nan 0.000 0.415 147 A N 2.542 125.455 122.820 0.155 0.000 2.260 147 A HA 0.759 5.079 4.320 0.000 0.000 0.314 147 A C 0.021 177.810 177.584 0.341 0.000 1.257 147 A CA -0.362 51.784 52.037 0.183 0.000 0.871 147 A CB 0.806 19.886 19.000 0.133 0.000 1.166 147 A HN 0.680 nan 8.150 nan 0.000 0.522 148 T N -1.197 113.528 114.554 0.286 0.000 2.906 148 T HA 0.650 5.000 4.350 0.000 0.000 0.295 148 T C 0.560 175.375 174.700 0.191 0.000 1.075 148 T CA -0.020 62.212 62.100 0.220 0.000 1.005 148 T CB 1.317 70.250 68.868 0.109 0.000 1.136 148 T HN 2.331 nan 8.240 nan 0.000 0.498 149 G N 1.588 110.402 108.800 0.024 0.000 2.350 149 G HA2 -0.095 3.865 3.960 0.000 0.000 0.298 149 G HA3 -0.095 3.865 3.960 0.000 0.000 0.298 149 G C -0.282 174.664 174.900 0.076 0.000 1.037 149 G CA 0.485 45.559 45.100 -0.043 0.000 1.074 149 G HN 1.397 nan 8.290 nan 0.000 0.511 150 F N -1.668 118.348 119.950 0.110 0.000 2.561 150 F HA 0.886 5.413 4.527 0.000 0.000 0.321 150 F C -0.488 175.546 175.800 0.391 0.000 1.065 150 F CA -2.751 55.337 58.000 0.146 0.000 0.934 150 F CB 1.615 40.617 39.000 0.005 0.000 1.215 150 F HN 0.216 nan 8.300 nan 0.000 0.471 151 Y N 2.979 123.581 120.300 0.503 0.000 2.436 151 Y HA 0.498 5.048 4.550 0.000 0.000 0.327 151 Y C -2.978 173.213 175.900 0.485 0.000 1.138 151 Y CA -1.987 56.375 58.100 0.437 0.000 1.042 151 Y CB 2.486 41.163 38.460 0.362 0.000 1.302 151 Y HN 0.531 nan 8.280 nan 0.000 0.439 152 P HA 0.109 nan 4.420 nan 0.000 0.312 152 P C -0.764 176.292 177.300 -0.406 0.000 1.308 152 P CA -0.047 62.467 63.100 -0.977 0.000 0.743 152 P CB 0.841 31.729 31.700 -1.353 0.000 1.364 153 D N -0.995 118.980 120.400 -0.708 0.000 2.767 153 D HA -0.031 4.609 4.640 0.000 0.000 0.231 153 D C -0.269 175.849 176.300 -0.303 0.000 1.105 153 D CA 0.190 53.950 54.000 -0.399 0.000 1.024 153 D CB -1.510 38.809 40.800 -0.802 0.000 1.123 153 D HN 0.466 nan 8.370 nan 0.000 0.470 154 H N 0.221 119.076 119.070 -0.359 0.000 2.432 154 H HA 0.340 4.896 4.556 0.000 0.000 0.226 154 H C -0.047 175.159 175.328 -0.203 0.000 1.634 154 H CA -0.891 54.739 56.048 -0.698 0.000 1.253 154 H CB 0.722 30.228 29.762 -0.427 0.000 1.584 154 H HN 0.213 nan 8.280 nan 0.000 0.545 155 V N -1.280 118.578 119.914 -0.095 0.000 3.078 155 V HA 0.544 4.664 4.120 0.000 0.000 0.311 155 V C -0.640 175.577 176.094 0.204 0.000 1.138 155 V CA -1.030 61.301 62.300 0.053 0.000 1.007 155 V CB 3.125 34.766 31.823 -0.303 0.000 1.045 155 V HN 0.380 nan 8.190 nan 0.000 0.432 156 E N 1.719 122.031 120.200 0.186 0.000 2.260 156 E HA 0.564 4.914 4.350 0.000 0.000 0.266 156 E C -1.622 175.031 176.600 0.089 0.000 0.887 156 E CA -0.559 55.961 56.400 0.199 0.000 0.777 156 E CB 2.761 32.634 29.700 0.287 0.000 1.205 156 E HN 0.809 nan 8.360 nan 0.000 0.414 157 L N 2.629 123.892 121.223 0.067 0.000 2.325 157 L HA 0.630 4.970 4.340 0.000 0.000 0.278 157 L C -0.784 176.097 176.870 0.018 0.000 1.023 157 L CA -0.111 54.728 54.840 -0.002 0.000 0.811 157 L CB 1.246 43.286 42.059 -0.031 0.000 1.249 157 L HN 0.664 nan 8.230 nan 0.000 0.431 158 S N 1.649 117.334 115.700 -0.025 0.000 2.570 158 S HA 0.600 5.070 4.470 0.000 0.000 0.270 158 S C -1.766 172.794 174.600 -0.068 0.000 1.149 158 S CA -0.849 57.349 58.200 -0.004 0.000 0.837 158 S CB 0.932 64.177 63.200 0.074 0.000 1.124 158 S HN 0.594 nan 8.310 nan 0.000 0.465 159 W N 0.281 121.471 121.300 -0.184 0.000 2.606 159 W HA 0.715 5.375 4.660 0.000 0.000 0.332 159 W C -1.585 174.709 176.519 -0.374 0.000 1.052 159 W CA -0.175 57.105 57.345 -0.107 0.000 1.223 159 W CB 1.571 30.975 29.460 -0.094 0.000 1.383 159 W HN 0.685 nan 8.180 nan 0.000 0.524 160 W N 3.047 124.472 121.300 0.209 0.000 2.499 160 W HA 0.578 5.238 4.660 0.000 0.000 0.320 160 W C -1.225 175.323 176.519 0.047 0.000 1.010 160 W CA -0.947 56.449 57.345 0.086 0.000 1.267 160 W CB 0.959 30.439 29.460 0.033 0.000 1.316 160 W HN -0.167 nan 8.180 nan 0.000 0.431 161 V N 4.892 124.875 119.914 0.115 0.000 2.347 161 V HA 0.194 4.314 4.120 0.000 0.000 0.280 161 V C 0.130 176.233 176.094 0.015 0.000 1.021 161 V CA -0.859 61.418 62.300 -0.038 0.000 0.847 161 V CB 1.134 32.910 31.823 -0.078 0.000 0.990 161 V HN 0.694 nan 8.190 nan 0.000 0.444 162 N N 4.350 123.043 118.700 -0.012 0.000 2.725 162 N HA -0.226 4.514 4.740 0.000 0.000 0.249 162 N C 1.140 176.727 175.510 0.128 0.000 1.103 162 N CA 1.770 54.859 53.050 0.065 0.000 0.707 162 N CB -1.224 37.302 38.487 0.065 0.000 1.043 162 N HN 1.403 nan 8.380 nan 0.000 0.553 163 G N -2.331 106.598 108.800 0.215 0.000 2.258 163 G HA2 -0.311 3.649 3.960 0.000 0.000 0.233 163 G HA3 -0.311 3.649 3.960 0.000 0.000 0.233 163 G C -0.101 175.038 174.900 0.399 0.000 1.006 163 G CA 0.538 45.789 45.100 0.252 0.000 0.620 163 G HN 0.344 nan 8.290 nan 0.000 0.511 164 K N 1.274 121.840 120.400 0.276 0.000 2.138 164 K HA 0.470 4.790 4.320 0.000 0.000 0.263 164 K C 0.036 176.577 176.600 -0.097 0.000 0.965 164 K CA -0.697 55.693 56.287 0.171 0.000 0.868 164 K CB 2.123 34.660 32.500 0.062 0.000 1.083 164 K HN 0.499 nan 8.250 nan 0.000 0.443 165 E N 1.951 121.775 120.200 -0.626 0.000 2.360 165 E HA 0.146 4.496 4.350 0.000 0.000 0.269 165 E C -0.456 175.808 176.600 -0.560 0.000 1.022 165 E CA -0.527 55.150 56.400 -1.205 0.000 0.887 165 E CB 0.771 29.530 29.700 -1.568 0.000 0.990 165 E HN 0.346 nan 8.360 nan 0.000 0.426 166 V N 1.933 121.541 119.914 -0.510 0.000 2.919 166 V HA 0.438 4.558 4.120 0.000 0.000 0.316 166 V C -0.451 175.356 176.094 -0.478 0.000 1.077 166 V CA -0.384 61.728 62.300 -0.313 0.000 0.977 166 V CB 1.706 33.412 31.823 -0.194 0.000 1.039 166 V HN 0.887 nan 8.190 nan 0.000 0.441 167 H N 0.524 119.530 119.070 -0.107 0.000 2.735 167 H HA 0.292 4.848 4.556 0.000 0.000 0.250 167 H C 1.243 176.529 175.328 -0.071 0.000 0.948 167 H CA 0.781 56.786 56.048 -0.071 0.000 1.137 167 H CB 0.413 30.138 29.762 -0.063 0.000 1.440 167 H HN 0.844 nan 8.280 nan 0.000 0.444 168 S N 0.393 116.106 115.700 0.023 0.000 2.528 168 S HA 0.419 4.889 4.470 0.000 0.000 0.277 168 S C 1.388 175.935 174.600 -0.088 0.000 1.297 168 S CA 0.164 58.347 58.200 -0.027 0.000 1.052 168 S CB 1.075 64.254 63.200 -0.036 0.000 0.917 168 S HN 0.761 nan 8.310 nan 0.000 0.492 169 G N 1.078 109.825 108.800 -0.089 0.000 2.157 169 G HA2 -0.199 3.761 3.960 0.000 0.000 0.239 169 G HA3 -0.199 3.761 3.960 0.000 0.000 0.239 169 G C -0.134 174.660 174.900 -0.178 0.000 0.982 169 G CA -0.109 44.910 45.100 -0.135 0.000 0.650 169 G HN 1.105 nan 8.290 nan 0.000 0.527 170 V N 0.923 120.764 119.914 -0.122 0.000 2.370 170 V HA 0.758 4.878 4.120 0.000 0.000 0.283 170 V C 0.211 176.304 176.094 -0.002 0.000 1.023 170 V CA 0.104 62.345 62.300 -0.097 0.000 0.857 170 V CB 1.770 33.575 31.823 -0.030 0.000 0.985 170 V HN 0.483 nan 8.190 nan 0.000 0.443 171 S N 3.640 119.355 115.700 0.024 0.000 2.707 171 S HA 0.629 5.099 4.470 0.000 0.000 0.312 171 S C -0.345 174.325 174.600 0.116 0.000 1.116 171 S CA -0.326 57.908 58.200 0.056 0.000 1.078 171 S CB 0.984 64.199 63.200 0.026 0.000 0.997 171 S HN 0.797 nan 8.310 nan 0.000 0.477 172 T N 3.783 118.413 114.554 0.127 0.000 2.885 172 T HA 0.397 4.747 4.350 0.000 0.000 0.285 172 T C -0.849 173.921 174.700 0.117 0.000 1.019 172 T CA -0.771 61.419 62.100 0.150 0.000 1.010 172 T CB 1.035 70.001 68.868 0.164 0.000 1.022 172 T HN 0.547 nan 8.240 nan 0.000 0.466 173 D N 2.817 123.290 120.400 0.121 0.000 2.449 173 D HA 0.085 4.725 4.640 0.000 0.000 0.236 173 D C -1.350 175.011 176.300 0.103 0.000 1.149 173 D CA -1.252 52.812 54.000 0.107 0.000 0.878 173 D CB 0.831 41.703 40.800 0.120 0.000 1.198 173 D HN 0.223 nan 8.370 nan 0.000 0.446 174 P HA -0.055 nan 4.420 nan 0.000 0.219 174 P C -0.182 177.175 177.300 0.095 0.000 1.150 174 P CA 1.124 64.270 63.100 0.078 0.000 0.814 174 P CB 0.454 32.187 31.700 0.055 0.000 0.787 175 Q N -2.031 117.834 119.800 0.109 0.000 2.435 175 Q HA 0.373 4.713 4.340 0.000 0.000 0.282 175 Q C -2.852 173.247 176.000 0.165 0.000 1.020 175 Q CA -2.250 53.631 55.803 0.129 0.000 0.820 175 Q CB 1.827 30.631 28.738 0.110 0.000 1.436 175 Q HN -0.172 nan 8.270 nan 0.000 0.395 176 P HA 0.151 nan 4.420 nan 0.000 0.271 176 P C -1.137 176.354 177.300 0.317 0.000 1.218 176 P CA 0.082 63.357 63.100 0.291 0.000 0.780 176 P CB 0.528 32.441 31.700 0.354 0.000 0.901 177 L N 2.127 123.508 121.223 0.264 0.000 2.342 177 L HA 0.454 4.795 4.340 0.000 0.000 0.271 177 L C 0.486 177.351 176.870 -0.008 0.000 1.008 177 L CA -1.273 53.663 54.840 0.162 0.000 0.818 177 L CB 1.325 43.430 42.059 0.077 0.000 1.296 177 L HN 0.151 nan 8.230 nan 0.000 0.427 178 K N 1.898 122.162 120.400 -0.227 0.000 2.448 178 K HA 0.025 4.345 4.320 0.000 0.000 0.278 178 K C 0.553 176.996 176.600 -0.262 0.000 1.009 178 K CA 0.070 56.051 56.287 -0.509 0.000 0.995 178 K CB 1.026 33.266 32.500 -0.434 0.000 0.917 178 K HN 0.625 nan 8.250 nan 0.000 0.481 179 E N 1.324 121.366 120.200 -0.263 0.000 2.338 179 E HA -0.140 4.210 4.350 0.000 0.000 0.197 179 E C -0.064 176.459 176.600 -0.129 0.000 1.007 179 E CA 0.859 57.165 56.400 -0.157 0.000 0.849 179 E CB 0.298 29.910 29.700 -0.147 0.000 0.774 179 E HN 0.331 nan 8.360 nan 0.000 0.506 180 Q N -0.792 118.915 119.800 -0.154 0.000 3.550 180 Q HA 0.138 4.478 4.340 0.000 0.000 0.206 180 Q C -2.297 173.632 176.000 -0.118 0.000 0.891 180 Q CA -1.365 54.369 55.803 -0.114 0.000 0.737 180 Q CB 1.452 30.128 28.738 -0.104 0.000 1.417 180 Q HN 0.013 nan 8.270 nan 0.000 0.460 181 P HA -0.251 nan 4.420 nan 0.000 0.217 181 P C 1.135 178.397 177.300 -0.062 0.000 1.148 181 P CA 1.997 65.048 63.100 -0.082 0.000 0.834 181 P CB 0.406 32.074 31.700 -0.053 0.000 0.783 182 A N -0.830 121.956 122.820 -0.056 0.000 1.837 182 A HA -0.146 4.174 4.320 0.000 0.000 0.216 182 A C 0.909 178.466 177.584 -0.047 0.000 1.210 182 A CA 1.275 53.286 52.037 -0.044 0.000 0.632 182 A CB -1.669 17.306 19.000 -0.041 0.000 0.843 182 A HN 0.072 nan 8.150 nan 0.000 0.448 183 L N 0.246 121.433 121.223 -0.059 0.000 2.483 183 L HA 0.074 4.414 4.340 0.000 0.000 0.275 183 L C 1.789 178.619 176.870 -0.067 0.000 1.220 183 L CA 0.338 55.142 54.840 -0.060 0.000 0.833 183 L CB -0.157 41.859 42.059 -0.071 0.000 1.102 183 L HN 0.487 nan 8.230 nan 0.000 0.490 184 N N 0.548 119.217 118.700 -0.052 0.000 2.197 184 N HA -0.103 4.637 4.740 0.000 0.000 0.184 184 N C 0.264 175.732 175.510 -0.071 0.000 1.030 184 N CA 0.813 53.840 53.050 -0.039 0.000 0.851 184 N CB 0.251 38.732 38.487 -0.011 0.000 1.003 184 N HN 0.617 nan 8.380 nan 0.000 0.430 185 D N 1.187 121.528 120.400 -0.099 0.000 2.982 185 D HA -0.018 4.622 4.640 0.000 0.000 0.238 185 D C -0.361 175.813 176.300 -0.209 0.000 1.168 185 D CA 0.188 54.078 54.000 -0.184 0.000 0.947 185 D CB -0.317 40.397 40.800 -0.143 0.000 1.147 185 D HN 0.109 nan 8.370 nan 0.000 0.450 186 S N 0.382 115.963 115.700 -0.199 0.000 2.508 186 S HA 0.383 4.853 4.470 0.000 0.000 0.284 186 S C 0.434 174.887 174.600 -0.245 0.000 1.192 186 S CA -0.760 57.311 58.200 -0.215 0.000 1.070 186 S CB 1.422 64.488 63.200 -0.223 0.000 1.004 186 S HN 0.115 nan 8.310 nan 0.000 0.493 187 R N 1.901 122.282 120.500 -0.199 0.000 2.583 187 R HA 0.398 4.738 4.340 0.000 0.000 0.268 187 R C -0.837 175.273 176.300 -0.317 0.000 1.101 187 R CA -0.298 55.739 56.100 -0.106 0.000 1.180 187 R CB 0.424 30.667 30.300 -0.095 0.000 1.128 187 R HN 0.636 nan 8.270 nan 0.000 0.568 188 Y N -0.707 119.337 120.300 -0.427 0.000 2.534 188 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 188 Y C 0.285 175.651 175.900 -0.890 0.000 1.154 188 Y CA -0.568 57.136 58.100 -0.660 0.000 1.192 188 Y CB 1.589 39.559 38.460 -0.817 0.000 1.275 188 Y HN 0.638 nan 8.280 nan 0.000 0.491 189 C N 1.169 120.300 119.300 -0.283 0.000 3.090 189 C HA 0.922 5.382 4.460 0.000 0.000 0.305 189 C C -1.442 173.692 174.990 0.241 0.000 1.292 189 C CA -1.134 57.888 59.018 0.007 0.000 1.482 189 C CB 0.867 28.621 27.740 0.023 0.000 1.897 189 C HN 0.924 nan 8.230 nan 0.000 0.469 190 L N 2.296 123.734 121.223 0.358 0.000 2.506 190 L HA 0.857 5.197 4.340 0.000 0.000 0.257 190 L C -0.263 176.736 176.870 0.214 0.000 0.964 190 L CA 0.289 55.307 54.840 0.297 0.000 0.836 190 L CB 2.378 44.652 42.059 0.358 0.000 1.384 190 L HN 1.307 nan 8.230 nan 0.000 0.410 191 S N 1.695 117.501 115.700 0.176 0.000 2.595 191 S HA 0.946 5.416 4.470 0.000 0.000 0.281 191 S C -0.908 173.798 174.600 0.178 0.000 1.117 191 S CA -0.406 57.896 58.200 0.169 0.000 0.873 191 S CB 1.799 65.091 63.200 0.154 0.000 1.108 191 S HN 0.947 nan 8.310 nan 0.000 0.477 192 S N 0.087 115.924 115.700 0.227 0.000 2.550 192 S HA 0.737 5.207 4.470 0.000 0.000 0.270 192 S C -1.818 173.019 174.600 0.395 0.000 1.145 192 S CA -0.845 57.539 58.200 0.307 0.000 0.852 192 S CB 1.347 64.775 63.200 0.379 0.000 1.119 192 S HN 0.839 nan 8.310 nan 0.000 0.465 193 R N 1.266 121.929 120.500 0.272 0.000 2.686 193 R HA 0.737 5.077 4.340 0.000 0.000 0.286 193 R C -1.470 174.712 176.300 -0.196 0.000 0.969 193 R CA -0.676 55.480 56.100 0.094 0.000 0.898 193 R CB 1.775 32.086 30.300 0.018 0.000 1.183 193 R HN 0.498 nan 8.270 nan 0.000 0.456 194 L N 1.766 122.637 121.223 -0.587 0.000 2.356 194 L HA 0.558 4.898 4.340 0.000 0.000 0.277 194 L C -0.976 175.586 176.870 -0.513 0.000 0.996 194 L CA -0.355 53.953 54.840 -0.886 0.000 0.822 194 L CB 1.472 42.414 42.059 -1.863 0.000 1.256 194 L HN 0.590 nan 8.230 nan 0.000 0.413 195 R N 5.125 125.423 120.500 -0.337 0.000 2.387 195 R HA 0.804 5.144 4.340 0.000 0.000 0.314 195 R C -1.453 174.746 176.300 -0.168 0.000 0.958 195 R CA -0.500 55.465 56.100 -0.225 0.000 0.846 195 R CB 1.518 31.726 30.300 -0.154 0.000 1.147 195 R HN 0.670 nan 8.270 nan 0.000 0.447 196 V N 0.500 120.349 119.914 -0.109 0.000 3.141 196 V HA 0.600 4.720 4.120 0.000 0.000 0.312 196 V C 0.023 176.149 176.094 0.053 0.000 1.157 196 V CA -0.962 61.325 62.300 -0.023 0.000 1.041 196 V CB 1.610 33.508 31.823 0.124 0.000 1.071 196 V HN 0.874 nan 8.190 nan 0.000 0.441 197 S N 1.305 117.068 115.700 0.106 0.000 2.579 197 S HA 0.494 4.964 4.470 0.000 0.000 0.275 197 S C 1.380 176.120 174.600 0.233 0.000 1.345 197 S CA 0.253 58.540 58.200 0.146 0.000 1.031 197 S CB 1.067 64.361 63.200 0.158 0.000 0.892 197 S HN 2.012 nan 8.310 nan 0.000 0.529 198 A N 2.668 125.596 122.820 0.179 0.000 1.902 198 A HA -0.044 4.276 4.320 0.000 0.000 0.217 198 A C 2.437 180.171 177.584 0.250 0.000 1.181 198 A CA 2.108 54.273 52.037 0.215 0.000 0.623 198 A CB -2.002 17.083 19.000 0.142 0.000 0.818 198 A HN 1.209 nan 8.150 nan 0.000 0.443 199 T N -3.302 111.370 114.554 0.197 0.000 2.867 199 T HA -0.130 4.220 4.350 0.000 0.000 0.268 199 T C 1.677 176.480 174.700 0.173 0.000 1.057 199 T CA 1.376 63.568 62.100 0.153 0.000 1.136 199 T CB -0.481 68.461 68.868 0.123 0.000 0.874 199 T HN 0.310 nan 8.240 nan 0.000 0.466 200 F N 0.720 120.764 119.950 0.157 0.000 2.186 200 F HA 0.111 4.638 4.527 0.000 0.000 0.299 200 F C 2.222 178.204 175.800 0.302 0.000 1.090 200 F CA 0.814 58.933 58.000 0.199 0.000 1.307 200 F CB -0.252 38.874 39.000 0.210 0.000 1.019 200 F HN 0.292 nan 8.300 nan 0.000 0.489 201 W N 1.259 122.727 121.300 0.280 0.000 2.519 201 W HA -0.111 4.550 4.660 0.000 0.000 0.266 201 W C 1.103 177.670 176.519 0.080 0.000 1.253 201 W CA 0.969 58.404 57.345 0.150 0.000 1.274 201 W CB -0.259 29.195 29.460 -0.009 0.000 1.114 201 W HN 0.184 nan 8.180 nan 0.000 0.596 202 Q N 0.326 120.056 119.800 -0.116 0.000 2.403 202 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 202 Q C 0.444 176.318 176.000 -0.210 0.000 0.932 202 Q CA 0.104 55.771 55.803 -0.227 0.000 0.945 202 Q CB -0.163 28.556 28.738 -0.032 0.000 1.045 202 Q HN -0.025 nan 8.270 nan 0.000 0.511 203 N N 1.559 120.141 118.700 -0.198 0.000 2.406 203 N HA 0.069 4.809 4.740 0.000 0.000 0.251 203 N C -2.155 173.264 175.510 -0.153 0.000 1.069 203 N CA -2.004 50.943 53.050 -0.172 0.000 0.947 203 N CB 1.345 39.697 38.487 -0.225 0.000 1.111 203 N HN -0.151 nan 8.380 nan 0.000 0.497 204 P HA -0.038 nan 4.420 nan 0.000 0.223 204 P C 0.722 178.070 177.300 0.079 0.000 1.144 204 P CA 0.854 63.926 63.100 -0.046 0.000 0.783 204 P CB 0.379 32.036 31.700 -0.071 0.000 0.771 205 R N -1.520 119.002 120.500 0.037 0.000 2.310 205 R HA 0.162 4.502 4.340 0.000 0.000 0.202 205 R C 0.166 176.529 176.300 0.104 0.000 0.933 205 R CA 0.128 56.285 56.100 0.096 0.000 1.054 205 R CB -0.747 29.561 30.300 0.013 0.000 0.985 205 R HN 0.282 nan 8.270 nan 0.000 0.489 206 N N 1.238 119.949 118.700 0.019 0.000 2.455 206 N HA 0.027 4.767 4.740 0.000 0.000 0.280 206 N C -0.677 174.770 175.510 -0.105 0.000 1.055 206 N CA 0.032 52.995 53.050 -0.146 0.000 0.961 206 N CB 1.183 39.426 38.487 -0.406 0.000 1.121 206 N HN 0.157 nan 8.380 nan 0.000 0.476 207 H N 2.287 121.055 119.070 -0.503 0.000 2.492 207 H HA 0.408 4.964 4.556 0.000 0.000 0.345 207 H C -1.165 173.743 175.328 -0.701 0.000 1.136 207 H CA -0.454 55.198 56.048 -0.660 0.000 1.202 207 H CB 0.791 30.179 29.762 -0.624 0.000 1.524 207 H HN 0.348 nan 8.280 nan 0.000 0.506 208 F N 3.366 122.943 119.950 -0.622 0.000 2.539 208 F HA 0.412 4.939 4.527 0.000 0.000 0.318 208 F C 0.043 175.652 175.800 -0.318 0.000 1.135 208 F CA -0.833 57.044 58.000 -0.205 0.000 0.915 208 F CB 1.899 40.980 39.000 0.135 0.000 1.176 208 F HN 0.347 nan 8.300 nan 0.000 0.440 209 R N 2.178 122.723 120.500 0.074 0.000 2.574 209 R HA 0.662 5.002 4.340 0.000 0.000 0.288 209 R C -1.789 174.534 176.300 0.038 0.000 1.004 209 R CA -0.500 55.601 56.100 0.002 0.000 0.895 209 R CB 1.763 32.026 30.300 -0.062 0.000 1.191 209 R HN 0.889 nan 8.270 nan 0.000 0.444 210 c N 4.144 122.583 118.600 -0.268 0.000 2.295 210 c HA 0.439 5.009 4.570 0.000 0.000 0.331 210 c C -0.433 173.470 174.090 -0.312 0.000 1.280 210 c CA -0.181 55.749 56.329 -0.665 0.000 1.746 210 c CB 0.810 42.764 42.510 -0.927 0.000 2.328 210 c HN 0.893 nan 8.230 nan 0.000 0.521 211 Q N 4.562 124.242 119.800 -0.200 0.000 2.330 211 Q HA 0.693 5.033 4.340 0.000 0.000 0.269 211 Q C -1.715 174.230 176.000 -0.092 0.000 1.022 211 Q CA -0.475 55.269 55.803 -0.098 0.000 0.796 211 Q CB 1.796 30.535 28.738 0.001 0.000 1.271 211 Q HN 0.689 nan 8.270 nan 0.000 0.450 212 V N 3.861 123.710 119.914 -0.108 0.000 2.407 212 V HA 0.231 4.351 4.120 0.000 0.000 0.291 212 V C -0.580 175.465 176.094 -0.082 0.000 1.018 212 V CA -0.804 61.437 62.300 -0.098 0.000 0.842 212 V CB 1.453 33.188 31.823 -0.146 0.000 0.996 212 V HN 0.774 nan 8.190 nan 0.000 0.426 213 Q N 4.111 123.871 119.800 -0.067 0.000 2.294 213 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 213 Q C -1.314 174.595 176.000 -0.152 0.000 0.955 213 Q CA -0.014 55.699 55.803 -0.150 0.000 0.936 213 Q CB 1.047 29.664 28.738 -0.202 0.000 1.188 213 Q HN 0.590 nan 8.270 nan 0.000 0.420 214 F N 4.926 124.694 119.950 -0.304 0.000 2.427 214 F HA 0.411 4.938 4.527 0.000 0.000 0.346 214 F C -1.533 174.139 175.800 -0.214 0.000 1.120 214 F CA -1.004 56.877 58.000 -0.198 0.000 1.033 214 F CB 0.744 39.672 39.000 -0.119 0.000 1.126 214 F HN 0.557 nan 8.300 nan 0.000 0.462 215 Y N 5.674 125.669 120.300 -0.510 0.000 2.594 215 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 215 Y C 0.727 176.284 175.900 -0.571 0.000 1.010 215 Y CA -0.066 57.837 58.100 -0.328 0.000 1.270 215 Y CB 0.732 39.166 38.460 -0.044 0.000 1.125 215 Y HN 0.751 nan 8.280 nan 0.000 0.513 216 G N 2.006 110.520 108.800 -0.476 0.000 3.175 216 G HA2 0.505 4.465 3.960 0.000 0.000 0.153 216 G HA3 0.505 4.465 3.960 0.000 0.000 0.153 216 G C -0.583 174.016 174.900 -0.500 0.000 1.216 216 G CA -1.013 43.794 45.100 -0.487 0.000 0.943 216 G HN 0.378 nan 8.290 nan 0.000 0.611 217 L N 0.897 121.807 121.223 -0.521 0.000 2.467 217 L HA 0.325 4.665 4.340 0.000 0.000 0.270 217 L C 1.107 177.836 176.870 -0.235 0.000 1.205 217 L CA -0.191 54.384 54.840 -0.442 0.000 0.828 217 L CB 1.285 43.097 42.059 -0.411 0.000 1.101 217 L HN 0.454 nan 8.230 nan 0.000 0.479 218 S N 0.322 115.925 115.700 -0.162 0.000 2.669 218 S HA 0.048 4.518 4.470 0.000 0.000 0.270 218 S C 0.982 175.535 174.600 -0.078 0.000 1.225 218 S CA -0.391 57.756 58.200 -0.088 0.000 0.991 218 S CB 1.289 64.459 63.200 -0.050 0.000 0.987 218 S HN 0.752 nan 8.310 nan 0.000 0.552 219 E N 1.236 121.405 120.200 -0.051 0.000 2.077 219 E HA -0.209 4.141 4.350 0.000 0.000 0.193 219 E C 1.702 178.289 176.600 -0.022 0.000 0.989 219 E CA 1.643 58.020 56.400 -0.039 0.000 0.800 219 E CB -0.293 29.391 29.700 -0.027 0.000 0.746 219 E HN 0.771 nan 8.360 nan 0.000 0.452 220 N N 0.994 119.684 118.700 -0.017 0.000 2.171 220 N HA -0.145 4.595 4.740 0.000 0.000 0.184 220 N C 0.006 175.520 175.510 0.006 0.000 1.021 220 N CA 0.807 53.855 53.050 -0.004 0.000 0.854 220 N CB -0.739 37.745 38.487 -0.005 0.000 0.994 220 N HN 0.032 nan 8.380 nan 0.000 0.426 221 D N 2.341 122.739 120.400 -0.004 0.000 2.658 221 D HA -0.041 4.599 4.640 0.000 0.000 0.230 221 D C -0.047 176.287 176.300 0.056 0.000 1.118 221 D CA 0.853 54.860 54.000 0.013 0.000 0.848 221 D CB 0.664 41.448 40.800 -0.027 0.000 1.160 221 D HN 0.264 nan 8.370 nan 0.000 0.497 222 E N 1.609 121.860 120.200 0.086 0.000 2.316 222 E HA 0.071 4.421 4.350 0.000 0.000 0.275 222 E C -0.277 176.475 176.600 0.253 0.000 1.029 222 E CA -0.120 56.356 56.400 0.126 0.000 0.871 222 E CB 1.160 30.904 29.700 0.074 0.000 1.022 222 E HN 0.484 nan 8.360 nan 0.000 0.418 223 W N 4.476 125.757 121.300 -0.031 0.000 2.294 223 W HA 0.061 4.721 4.660 0.000 0.000 0.314 223 W C 0.624 177.128 176.519 -0.025 0.000 1.044 223 W CA -0.538 56.786 57.345 -0.035 0.000 1.284 223 W CB 1.034 30.471 29.460 -0.039 0.000 1.231 223 W HN 0.523 nan 8.180 nan 0.000 0.419 224 T N 0.734 114.989 114.554 -0.498 0.000 2.852 224 T HA -0.093 4.257 4.350 0.000 0.000 0.256 224 T C 1.203 175.514 174.700 -0.648 0.000 1.038 224 T CA 0.427 62.247 62.100 -0.467 0.000 1.141 224 T CB -0.085 68.575 68.868 -0.346 0.000 0.869 224 T HN 0.363 nan 8.240 nan 0.000 0.439 225 Q N 1.635 120.754 119.800 -1.134 0.000 3.067 225 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 225 Q C 0.766 176.508 176.000 -0.431 0.000 1.160 225 Q CA 0.351 55.688 55.803 -0.777 0.000 1.181 225 Q CB 0.118 28.348 28.738 -0.847 0.000 1.354 225 Q HN 0.340 nan 8.270 nan 0.000 0.675 226 D N -0.295 120.011 120.400 -0.156 0.000 2.338 226 D HA -0.004 4.636 4.640 0.000 0.000 0.224 226 D C 0.517 176.893 176.300 0.127 0.000 0.967 226 D CA 0.453 54.449 54.000 -0.007 0.000 0.896 226 D CB 0.159 40.961 40.800 0.002 0.000 1.028 226 D HN 0.421 nan 8.370 nan 0.000 0.493 227 R N 1.071 121.686 120.500 0.192 0.000 2.827 227 R HA 0.387 4.727 4.340 0.000 0.000 0.269 227 R C 0.218 176.735 176.300 0.361 0.000 1.048 227 R CA -0.329 55.920 56.100 0.248 0.000 1.173 227 R CB 0.236 30.687 30.300 0.251 0.000 1.070 227 R HN -0.126 nan 8.270 nan 0.000 0.498 228 A N 2.120 125.051 122.820 0.185 0.000 2.565 228 A HA 0.033 4.353 4.320 0.000 0.000 0.237 228 A C 0.090 177.589 177.584 -0.141 0.000 1.053 228 A CA -0.125 51.953 52.037 0.068 0.000 0.755 228 A CB 0.020 19.028 19.000 0.013 0.000 0.980 228 A HN 0.773 nan 8.150 nan 0.000 0.506 229 K N 3.727 123.839 120.400 -0.479 0.000 2.401 229 K HA 0.247 4.567 4.320 0.000 0.000 0.278 229 K C -2.449 173.699 176.600 -0.752 0.000 1.018 229 K CA -1.136 54.365 56.287 -1.310 0.000 0.981 229 K CB 0.452 32.206 32.500 -1.242 0.000 0.933 229 K HN 0.411 nan 8.250 nan 0.000 0.477 230 P HA -0.034 nan 4.420 nan 0.000 0.235 230 P C 0.182 177.373 177.300 -0.181 0.000 1.765 230 P CA -0.310 62.586 63.100 -0.341 0.000 1.034 230 P CB -0.212 31.316 31.700 -0.287 0.000 1.984 231 V N -0.595 119.209 119.914 -0.183 0.000 3.214 231 V HA 0.352 4.472 4.120 0.000 0.000 0.306 231 V C 0.650 176.742 176.094 -0.003 0.000 1.078 231 V CA -0.365 61.855 62.300 -0.134 0.000 1.077 231 V CB -0.229 31.514 31.823 -0.134 0.000 1.121 231 V HN 0.123 nan 8.190 nan 0.000 0.468 232 T N 4.116 118.633 114.554 -0.063 0.000 2.934 232 T HA 0.369 4.719 4.350 0.000 0.000 0.306 232 T C -0.002 174.685 174.700 -0.021 0.000 1.042 232 T CA 0.610 62.671 62.100 -0.065 0.000 1.145 232 T CB -0.274 68.541 68.868 -0.089 0.000 0.982 232 T HN 1.092 nan 8.240 nan 0.000 0.544 233 Q N 1.896 121.701 119.800 0.008 0.000 2.804 233 Q HA 0.547 4.887 4.340 0.000 0.000 0.302 233 Q C -1.890 174.091 176.000 -0.032 0.000 0.885 233 Q CA -1.002 54.794 55.803 -0.011 0.000 0.759 233 Q CB 1.055 29.804 28.738 0.017 0.000 1.465 233 Q HN 0.516 nan 8.270 nan 0.000 0.432 234 I N 1.653 122.189 120.570 -0.057 0.000 2.406 234 I HA 0.474 4.644 4.170 0.000 0.000 0.290 234 I C -0.976 175.096 176.117 -0.075 0.000 0.999 234 I CA -1.193 60.060 61.300 -0.079 0.000 1.124 234 I CB 2.135 40.070 38.000 -0.108 0.000 1.289 234 I HN 0.411 nan 8.210 nan 0.000 0.441 235 V N 5.214 125.079 119.914 -0.082 0.000 2.409 235 V HA 0.495 4.615 4.120 0.000 0.000 0.291 235 V C -0.112 175.921 176.094 -0.102 0.000 1.020 235 V CA -0.365 61.884 62.300 -0.084 0.000 0.848 235 V CB 1.527 33.298 31.823 -0.087 0.000 0.990 235 V HN 0.750 nan 8.190 nan 0.000 0.430 236 S N 2.501 118.143 115.700 -0.096 0.000 2.634 236 S HA 0.947 5.417 4.470 0.000 0.000 0.296 236 S C -0.331 174.212 174.600 -0.095 0.000 1.104 236 S CA -0.539 57.594 58.200 -0.112 0.000 0.920 236 S CB 2.112 65.244 63.200 -0.113 0.000 1.111 236 S HN 1.153 nan 8.310 nan 0.000 0.493 237 A N 1.766 124.515 122.820 -0.118 0.000 2.455 237 A HA 0.760 5.080 4.320 0.000 0.000 0.300 237 A C -0.826 176.708 177.584 -0.083 0.000 1.040 237 A CA -0.802 51.176 52.037 -0.097 0.000 0.697 237 A CB 1.161 20.074 19.000 -0.145 0.000 1.265 237 A HN 0.829 nan 8.150 nan 0.000 0.407 238 E N 0.854 121.038 120.200 -0.028 0.000 2.410 238 E HA 0.860 5.210 4.350 0.000 0.000 0.269 238 E C -0.699 175.932 176.600 0.052 0.000 0.937 238 E CA -1.122 55.248 56.400 -0.051 0.000 0.793 238 E CB 2.303 31.933 29.700 -0.115 0.000 1.314 238 E HN 1.351 nan 8.360 nan 0.000 0.447 239 A N 0.974 123.823 122.820 0.048 0.000 2.566 239 A HA 0.477 4.797 4.320 0.000 0.000 0.297 239 A C -1.789 175.986 177.584 0.318 0.000 1.059 239 A CA -0.804 51.398 52.037 0.275 0.000 0.691 239 A CB 1.159 20.363 19.000 0.341 0.000 1.282 239 A HN 0.592 nan 8.150 nan 0.000 0.401 240 W N 1.206 122.673 121.300 0.279 0.000 2.497 240 W HA 0.535 5.195 4.660 0.000 0.000 0.359 240 W C 0.864 177.339 176.519 -0.072 0.000 1.131 240 W CA 0.016 57.495 57.345 0.224 0.000 1.280 240 W CB 1.862 31.395 29.460 0.121 0.000 1.319 240 W HN 1.111 nan 8.180 nan 0.000 0.626 241 G N 1.865 110.718 108.800 0.087 0.000 2.432 241 G HA2 0.159 4.119 3.960 0.000 0.000 0.239 241 G HA3 0.159 4.119 3.960 0.000 0.000 0.239 241 G C -0.544 173.952 174.900 -0.674 0.000 1.291 241 G CA -0.384 44.341 45.100 -0.626 0.000 0.863 241 G HN 0.429 nan 8.290 nan 0.000 0.560 242 R N 1.984 121.791 120.500 -1.156 0.000 2.320 242 R HA 0.525 4.865 4.340 0.000 0.000 0.319 242 R C 0.233 176.338 176.300 -0.324 0.000 0.969 242 R CA -0.621 55.195 56.100 -0.474 0.000 0.857 242 R CB 0.766 30.983 30.300 -0.138 0.000 1.160 242 R HN 0.630 nan 8.270 nan 0.000 0.491 243 A N 4.060 126.768 122.820 -0.187 0.000 2.440 243 A HA 0.127 4.447 4.320 0.000 0.000 0.251 243 A C -0.079 177.487 177.584 -0.030 0.000 1.089 243 A CA -0.527 51.450 52.037 -0.101 0.000 0.779 243 A CB 0.163 19.118 19.000 -0.076 0.000 1.022 243 A HN 0.887 nan 8.150 nan 0.000 0.492 244 D N 0.000 120.405 120.400 0.008 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.021 54.000 0.035 0.000 0.868 244 D CB 0.000 40.828 40.800 0.047 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683