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 2axh_1_A DATA FIRST_RESID 3 DATA SEQUENCE DGGITQSPKY LFRKEGQNVT LScEQNLNHD AXYWYRQDPG QGLRLIYYSQ DATA SEQUENCE IVNDFQKGDI AEGYSVSREK KESFPLTVTS AQKNPTAFYL cASSIGQXNE DATA SEQUENCE QYFGPGTRLT VLEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVST DPQPLKEQPA LNDSRYSLSS 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 0.000 176.294 176.300 -0.010 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.805 40.800 0.008 0.000 0.688 4 G N 0.044 108.836 108.800 -0.014 0.000 3.115 4 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 4 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 4 G C 0.412 175.283 174.900 -0.049 0.000 1.012 4 G CA -0.022 45.055 45.100 -0.037 0.000 0.929 4 G HN 0.703 nan 8.290 nan 0.000 0.413 5 G N 0.519 109.297 108.800 -0.038 0.000 3.340 5 G HA2 0.775 4.735 3.960 0.000 0.000 0.176 5 G HA3 0.775 4.735 3.960 0.000 0.000 0.176 5 G C -0.267 174.603 174.900 -0.049 0.000 1.103 5 G CA -0.547 44.535 45.100 -0.029 0.000 0.779 5 G HN 0.931 nan 8.290 nan 0.000 0.673 6 I N 0.813 121.376 120.570 -0.012 0.000 2.474 6 I HA 0.453 4.623 4.170 0.000 0.000 0.294 6 I C -0.707 175.403 176.117 -0.012 0.000 1.005 6 I CA -0.422 60.863 61.300 -0.025 0.000 1.113 6 I CB 2.494 40.484 38.000 -0.016 0.000 1.289 6 I HN 0.174 nan 8.210 nan 0.000 0.436 7 T N 5.713 120.257 114.554 -0.016 0.000 2.812 7 T HA 0.425 4.775 4.350 0.000 0.000 0.282 7 T C -0.475 174.226 174.700 0.002 0.000 0.990 7 T CA -0.631 61.467 62.100 -0.003 0.000 0.960 7 T CB 1.497 70.366 68.868 0.002 0.000 0.948 7 T HN 0.685 nan 8.240 nan 0.000 0.438 8 Q N 1.248 121.052 119.800 0.007 0.000 3.156 8 Q HA 0.759 5.099 4.340 0.000 0.000 0.301 8 Q C -0.279 175.741 176.000 0.033 0.000 1.026 8 Q CA -1.082 54.746 55.803 0.042 0.000 0.827 8 Q CB 0.748 29.511 28.738 0.041 0.000 1.490 8 Q HN 0.548 nan 8.270 nan 0.000 0.492 9 S N 0.843 116.576 115.700 0.057 0.000 2.580 9 S HA 0.270 4.740 4.470 0.000 0.000 0.266 9 S C -2.039 172.515 174.600 -0.077 0.000 1.354 9 S CA -0.829 57.365 58.200 -0.011 0.000 1.008 9 S CB -0.421 62.763 63.200 -0.027 0.000 0.898 9 S HN 0.576 nan 8.310 nan 0.000 0.555 10 P HA 0.057 nan 4.420 nan 0.000 0.269 10 P C 0.419 177.454 177.300 -0.442 0.000 1.217 10 P CA -0.339 62.647 63.100 -0.190 0.000 0.783 10 P CB 0.581 32.233 31.700 -0.081 0.000 0.898 11 K N 0.692 120.657 120.400 -0.724 0.000 2.218 11 K HA -0.154 4.166 4.320 0.000 0.000 0.205 11 K C -0.130 175.695 176.600 -1.291 0.000 1.046 11 K CA 1.495 57.192 56.287 -0.982 0.000 0.933 11 K CB -0.137 31.705 32.500 -1.097 0.000 0.728 11 K HN 0.449 nan 8.250 nan 0.000 0.454 12 Y N -0.610 119.107 120.300 -0.973 0.000 2.492 12 Y HA 0.497 5.047 4.550 0.000 0.000 0.346 12 Y C -0.525 174.944 175.900 -0.717 0.000 0.997 12 Y CA -0.948 56.609 58.100 -0.906 0.000 1.025 12 Y CB 1.793 39.441 38.460 -1.353 0.000 1.263 12 Y HN -0.218 nan 8.280 nan 0.000 0.454 13 L N 2.629 123.604 121.223 -0.413 0.000 2.424 13 L HA 0.553 4.893 4.340 0.000 0.000 0.258 13 L C -1.460 175.302 176.870 -0.180 0.000 0.995 13 L CA -0.815 53.843 54.840 -0.304 0.000 0.821 13 L CB 2.779 44.750 42.059 -0.146 0.000 1.383 13 L HN 0.559 nan 8.230 nan 0.000 0.410 14 F N 1.549 121.547 119.950 0.081 0.000 2.421 14 F HA 0.572 5.099 4.527 0.000 0.000 0.337 14 F C 0.227 176.066 175.800 0.065 0.000 1.105 14 F CA -0.652 57.409 58.000 0.103 0.000 1.049 14 F CB 1.676 40.733 39.000 0.095 0.000 1.139 14 F HN 0.259 nan 8.300 nan 0.000 0.479 15 R N 4.230 124.905 120.500 0.292 0.000 2.500 15 R HA 0.277 4.617 4.340 0.000 0.000 0.299 15 R C -1.259 175.120 176.300 0.132 0.000 1.038 15 R CA -0.773 55.422 56.100 0.159 0.000 0.903 15 R CB 1.427 31.796 30.300 0.115 0.000 1.177 15 R HN 0.724 nan 8.270 nan 0.000 0.455 16 K N 2.932 123.389 120.400 0.095 0.000 2.270 16 K HA 0.013 4.334 4.320 0.000 0.000 0.276 16 K C -0.197 176.432 176.600 0.049 0.000 1.023 16 K CA -0.288 56.038 56.287 0.065 0.000 0.955 16 K CB 0.814 33.344 32.500 0.049 0.000 0.975 16 K HN 0.662 nan 8.250 nan 0.000 0.471 17 E N 2.818 123.045 120.200 0.044 0.000 2.465 17 E HA -0.033 4.317 4.350 0.000 0.000 0.260 17 E C 0.325 176.935 176.600 0.017 0.000 0.980 17 E CA 0.651 57.070 56.400 0.031 0.000 0.927 17 E CB 0.098 29.817 29.700 0.032 0.000 0.934 17 E HN 0.833 nan 8.360 nan 0.000 0.459 18 G N 2.946 111.749 108.800 0.004 0.000 2.147 18 G HA2 -0.347 3.614 3.960 0.000 0.000 0.244 18 G HA3 -0.347 3.614 3.960 0.000 0.000 0.244 18 G C -0.055 174.840 174.900 -0.008 0.000 1.005 18 G CA 0.569 45.666 45.100 -0.006 0.000 0.713 18 G HN 0.710 nan 8.290 nan 0.000 0.515 19 Q N -0.282 119.515 119.800 -0.005 0.000 2.342 19 Q HA 0.541 4.881 4.340 0.000 0.000 0.267 19 Q C -0.748 175.236 176.000 -0.026 0.000 1.038 19 Q CA -0.999 54.799 55.803 -0.007 0.000 0.832 19 Q CB 0.760 29.506 28.738 0.013 0.000 1.323 19 Q HN 0.162 nan 8.270 nan 0.000 0.448 20 N N 1.884 120.563 118.700 -0.036 0.000 2.434 20 N HA 0.381 5.121 4.740 0.000 0.000 0.272 20 N C -1.361 174.112 175.510 -0.063 0.000 1.040 20 N CA -0.091 52.922 53.050 -0.061 0.000 0.956 20 N CB 1.724 40.172 38.487 -0.064 0.000 1.108 20 N HN 0.292 nan 8.380 nan 0.000 0.481 21 V N 1.268 121.129 119.914 -0.089 0.000 2.735 21 V HA 0.501 4.621 4.120 0.000 0.000 0.310 21 V C 0.053 176.053 176.094 -0.156 0.000 1.061 21 V CA -0.691 61.551 62.300 -0.097 0.000 0.913 21 V CB 2.258 34.034 31.823 -0.078 0.000 1.005 21 V HN 0.538 nan 8.190 nan 0.000 0.428 22 T N 5.387 119.851 114.554 -0.149 0.000 2.792 22 T HA 0.626 4.976 4.350 0.000 0.000 0.280 22 T C -0.487 174.099 174.700 -0.191 0.000 0.990 22 T CA -0.315 61.668 62.100 -0.194 0.000 0.960 22 T CB 0.894 69.671 68.868 -0.151 0.000 0.939 22 T HN 0.389 nan 8.240 nan 0.000 0.439 23 L N 3.014 124.070 121.223 -0.279 0.000 2.262 23 L HA 0.423 4.764 4.340 0.000 0.000 0.288 23 L C 0.710 177.561 176.870 -0.032 0.000 1.035 23 L CA -0.704 54.016 54.840 -0.199 0.000 0.820 23 L CB 1.126 42.956 42.059 -0.382 0.000 1.204 23 L HN 0.587 nan 8.230 nan 0.000 0.424 24 S N 1.343 117.066 115.700 0.039 0.000 2.589 24 S HA 0.273 4.743 4.470 0.000 0.000 0.265 24 S C -0.247 174.489 174.600 0.226 0.000 1.342 24 S CA -0.363 57.897 58.200 0.099 0.000 1.005 24 S CB 1.159 64.387 63.200 0.047 0.000 0.909 24 S HN 0.763 nan 8.310 nan 0.000 0.555 25 c N 2.489 121.200 118.600 0.185 0.000 2.968 25 c HA 0.403 4.973 4.570 0.000 0.000 0.389 25 c C -1.295 172.838 174.090 0.072 0.000 1.068 25 c CA -0.412 55.988 56.329 0.119 0.000 1.272 25 c CB -0.549 42.007 42.510 0.078 0.000 1.711 25 c HN 0.947 nan 8.230 nan 0.000 0.501 26 E N 3.323 123.538 120.200 0.026 0.000 2.312 26 E HA 0.682 5.032 4.350 0.000 0.000 0.267 26 E C -1.344 175.241 176.600 -0.027 0.000 0.894 26 E CA -0.529 55.876 56.400 0.009 0.000 0.773 26 E CB 2.423 32.129 29.700 0.010 0.000 1.241 26 E HN 0.691 nan 8.360 nan 0.000 0.432 27 Q N 0.219 119.990 119.800 -0.049 0.000 2.345 27 Q HA 0.370 4.711 4.340 0.000 0.000 0.275 27 Q C -1.011 174.921 176.000 -0.114 0.000 1.063 27 Q CA -1.038 54.708 55.803 -0.096 0.000 0.819 27 Q CB 0.798 29.451 28.738 -0.142 0.000 1.356 27 Q HN 0.445 nan 8.270 nan 0.000 0.418 28 N N 2.037 120.659 118.700 -0.130 0.000 2.538 28 N HA 0.227 4.967 4.740 0.000 0.000 0.291 28 N C -0.562 174.841 175.510 -0.179 0.000 1.323 28 N CA -0.302 52.676 53.050 -0.121 0.000 0.934 28 N CB 0.191 38.630 38.487 -0.079 0.000 1.255 28 N HN 0.730 nan 8.380 nan 0.000 0.509 29 L N -1.239 119.802 121.223 -0.302 0.000 2.693 29 L HA 0.290 4.630 4.340 0.000 0.000 0.235 29 L C 0.323 177.005 176.870 -0.314 0.000 1.127 29 L CA -0.362 54.207 54.840 -0.451 0.000 0.914 29 L CB -0.325 41.122 42.059 -1.019 0.000 1.193 29 L HN 0.197 nan 8.230 nan 0.000 0.502 30 N N 1.034 119.624 118.700 -0.183 0.000 2.721 30 N HA -0.247 4.493 4.740 0.000 0.000 0.249 30 N C 0.031 175.560 175.510 0.032 0.000 1.072 30 N CA 0.603 53.614 53.050 -0.066 0.000 0.710 30 N CB -1.479 36.984 38.487 -0.041 0.000 0.993 30 N HN 0.529 nan 8.380 nan 0.000 0.547 31 H N -1.139 117.867 119.070 -0.107 0.000 2.546 31 H HA 0.136 4.692 4.556 0.000 0.000 0.365 31 H C 0.408 175.675 175.328 -0.102 0.000 1.220 31 H CA -0.220 55.763 56.048 -0.109 0.000 1.386 31 H CB 0.833 30.520 29.762 -0.125 0.000 1.510 31 H HN 0.303 nan 8.280 nan 0.000 0.591 32 D N 0.286 120.694 120.400 0.013 0.000 2.431 32 D HA 0.138 4.778 4.640 0.000 0.000 0.227 32 D C 0.477 176.695 176.300 -0.136 0.000 1.030 32 D CA 0.116 54.078 54.000 -0.063 0.000 0.897 32 D CB 0.533 41.293 40.800 -0.066 0.000 1.058 32 D HN 0.522 nan 8.370 nan 0.000 0.500 36 W N 1.536 122.979 121.300 0.239 0.000 2.715 36 W HA 0.708 5.368 4.660 0.000 0.000 0.331 36 W C -1.563 174.921 176.519 -0.058 0.000 1.031 36 W CA -0.477 56.945 57.345 0.128 0.000 1.237 36 W CB 1.510 30.996 29.460 0.044 0.000 1.378 36 W HN 0.396 nan 8.180 nan 0.000 0.454 37 Y N 1.825 122.424 120.300 0.498 0.000 2.562 37 Y HA 0.648 5.198 4.550 0.000 0.000 0.343 37 Y C 0.012 176.081 175.900 0.283 0.000 1.025 37 Y CA -1.428 56.863 58.100 0.318 0.000 1.082 37 Y CB 2.162 40.765 38.460 0.239 0.000 1.264 37 Y HN 0.225 nan 8.280 nan 0.000 0.478 38 R N 1.508 122.200 120.500 0.320 0.000 2.621 38 R HA 0.365 4.705 4.340 0.000 0.000 0.292 38 R C -1.530 174.835 176.300 0.108 0.000 0.969 38 R CA -0.801 55.341 56.100 0.070 0.000 0.887 38 R CB 1.636 31.924 30.300 -0.021 0.000 1.180 38 R HN 0.816 nan 8.270 nan 0.000 0.450 39 Q N 2.972 122.826 119.800 0.091 0.000 2.360 39 Q HA 0.197 4.538 4.340 0.000 0.000 0.254 39 Q C -1.321 174.702 176.000 0.040 0.000 0.975 39 Q CA -0.544 55.317 55.803 0.097 0.000 0.912 39 Q CB 1.179 30.000 28.738 0.137 0.000 1.212 39 Q HN 0.475 nan 8.270 nan 0.000 0.452 40 D N 5.707 126.128 120.400 0.035 0.000 2.217 40 D HA 0.163 4.803 4.640 0.000 0.000 0.243 40 D C -1.796 174.514 176.300 0.017 0.000 1.054 40 D CA -1.755 52.264 54.000 0.030 0.000 0.838 40 D CB 1.825 42.652 40.800 0.046 0.000 1.162 40 D HN 0.364 nan 8.370 nan 0.000 0.472 41 P HA -0.231 nan 4.420 nan 0.000 0.221 41 P C 1.207 178.508 177.300 0.002 0.000 1.153 41 P CA 1.487 64.590 63.100 0.005 0.000 0.858 41 P CB 0.426 32.136 31.700 0.016 0.000 0.783 42 G N -1.168 107.638 108.800 0.010 0.000 2.564 42 G HA2 -0.122 3.839 3.960 0.000 0.000 0.212 42 G HA3 -0.122 3.839 3.960 0.000 0.000 0.212 42 G C 1.073 175.975 174.900 0.004 0.000 1.199 42 G CA 0.206 45.311 45.100 0.008 0.000 0.832 42 G HN 0.255 nan 8.290 nan 0.000 0.565 43 Q N 0.529 120.336 119.800 0.012 0.000 2.280 43 Q HA 0.405 4.745 4.340 0.000 0.000 0.202 43 Q C 1.419 177.420 176.000 0.002 0.000 0.903 43 Q CA 0.387 56.196 55.803 0.010 0.000 0.948 43 Q CB 0.488 29.242 28.738 0.026 0.000 1.058 43 Q HN 0.572 nan 8.270 nan 0.000 0.493 44 G N 0.999 109.793 108.800 -0.009 0.000 2.583 44 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 44 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 44 G C -0.348 174.551 174.900 -0.002 0.000 1.203 44 G CA -0.323 44.760 45.100 -0.029 0.000 0.987 44 G HN 0.281 nan 8.290 nan 0.000 0.554 45 L N 1.268 122.473 121.223 -0.029 0.000 2.410 45 L HA 0.513 4.853 4.340 0.000 0.000 0.273 45 L C 1.022 177.956 176.870 0.108 0.000 1.152 45 L CA 0.054 54.898 54.840 0.007 0.000 0.855 45 L CB 0.645 42.593 42.059 -0.186 0.000 1.129 45 L HN 0.513 nan 8.230 nan 0.000 0.463 46 R N 3.089 123.738 120.500 0.249 0.000 2.538 46 R HA 0.351 4.691 4.340 0.000 0.000 0.292 46 R C -1.226 175.292 176.300 0.363 0.000 1.008 46 R CA -1.146 55.118 56.100 0.274 0.000 0.896 46 R CB 2.321 32.714 30.300 0.155 0.000 1.187 46 R HN 0.322 nan 8.270 nan 0.000 0.440 47 L N 4.248 125.647 121.223 0.294 0.000 2.499 47 L HA 0.107 4.447 4.340 0.000 0.000 0.273 47 L C 0.599 177.483 176.870 0.024 0.000 1.195 47 L CA 0.879 55.730 54.840 0.018 0.000 0.882 47 L CB 0.382 42.427 42.059 -0.023 0.000 1.133 47 L HN 0.717 nan 8.230 nan 0.000 0.483 48 I N 3.978 124.554 120.570 0.010 0.000 2.900 48 I HA 0.084 4.254 4.170 0.000 0.000 0.251 48 I C -0.369 175.714 176.117 -0.058 0.000 1.102 48 I CA 0.056 61.339 61.300 -0.027 0.000 1.457 48 I CB 0.075 38.019 38.000 -0.093 0.000 1.285 48 I HN 0.419 nan 8.210 nan 0.000 0.459 49 Y N -0.818 119.573 120.300 0.152 0.000 2.562 49 Y HA 0.482 5.032 4.550 0.000 0.000 0.345 49 Y C -1.044 175.136 175.900 0.468 0.000 1.045 49 Y CA -1.062 57.213 58.100 0.292 0.000 1.028 49 Y CB 2.139 40.735 38.460 0.226 0.000 1.297 49 Y HN 0.021 nan 8.280 nan 0.000 0.463 50 Y N 0.754 121.335 120.300 0.467 0.000 2.534 50 Y HA 0.723 5.273 4.550 0.000 0.000 0.345 50 Y C -1.543 174.366 175.900 0.014 0.000 1.031 50 Y CA -1.175 57.000 58.100 0.126 0.000 1.022 50 Y CB 2.177 40.670 38.460 0.055 0.000 1.292 50 Y HN 0.443 nan 8.280 nan 0.000 0.459 51 S N 4.278 119.578 115.700 -0.667 0.000 2.619 51 S HA 0.275 4.745 4.470 0.000 0.000 0.280 51 S C -0.254 173.919 174.600 -0.712 0.000 1.150 51 S CA -0.429 57.325 58.200 -0.743 0.000 0.978 51 S CB 1.277 63.972 63.200 -0.842 0.000 1.041 51 S HN 0.877 nan 8.310 nan 0.000 0.485 52 Q N 3.872 123.303 119.800 -0.615 0.000 2.339 52 Q HA 0.259 4.599 4.340 0.000 0.000 0.205 52 Q C 0.890 176.753 176.000 -0.229 0.000 0.925 52 Q CA 0.251 55.843 55.803 -0.351 0.000 0.898 52 Q CB 0.046 28.628 28.738 -0.260 0.000 1.013 52 Q HN 0.725 nan 8.270 nan 0.000 0.504 53 I N -3.234 117.204 120.570 -0.219 0.000 3.149 53 I HA 0.331 4.501 4.170 0.000 0.000 0.310 53 I C -0.531 175.516 176.117 -0.116 0.000 1.343 53 I CA -1.622 59.592 61.300 -0.143 0.000 0.955 53 I CB 1.045 38.983 38.000 -0.103 0.000 1.309 53 I HN -0.239 nan 8.210 nan 0.000 0.478 54 V N 4.315 124.186 119.914 -0.072 0.000 2.752 54 V HA 0.027 4.147 4.120 0.000 0.000 0.306 54 V C 1.358 177.444 176.094 -0.014 0.000 1.099 54 V CA 1.080 63.362 62.300 -0.030 0.000 1.240 54 V CB -0.630 31.181 31.823 -0.019 0.000 0.887 54 V HN 0.962 nan 8.190 nan 0.000 0.499 55 N N 1.419 120.150 118.700 0.051 0.000 2.909 55 N HA -0.185 4.555 4.740 0.000 0.000 0.242 55 N C -0.055 175.439 175.510 -0.027 0.000 0.975 55 N CA 1.553 54.647 53.050 0.073 0.000 0.921 55 N CB -0.478 38.016 38.487 0.013 0.000 1.112 55 N HN 1.018 nan 8.380 nan 0.000 0.581 56 D N -0.406 119.969 120.400 -0.042 0.000 2.350 56 D HA 0.615 5.255 4.640 0.000 0.000 0.245 56 D C -1.012 175.258 176.300 -0.050 0.000 1.036 56 D CA -0.600 53.263 54.000 -0.229 0.000 0.848 56 D CB 0.818 41.487 40.800 -0.218 0.000 1.307 56 D HN 0.084 nan 8.370 nan 0.000 0.469 57 F N 0.591 120.522 119.950 -0.031 0.000 2.605 57 F HA 0.405 4.932 4.527 0.000 0.000 0.320 57 F C -1.217 174.658 175.800 0.125 0.000 1.159 57 F CA -1.095 56.943 58.000 0.063 0.000 0.999 57 F CB 1.160 40.304 39.000 0.240 0.000 1.258 57 F HN 0.033 nan 8.300 nan 0.000 0.464 58 Q N 3.418 123.345 119.800 0.212 0.000 2.314 58 Q HA 0.355 4.695 4.340 0.000 0.000 0.259 58 Q C -0.438 175.714 176.000 0.252 0.000 0.951 58 Q CA -0.639 55.283 55.803 0.198 0.000 0.909 58 Q CB 2.349 31.182 28.738 0.158 0.000 1.236 58 Q HN 0.755 nan 8.270 nan 0.000 0.444 59 K N 0.779 121.234 120.400 0.092 0.000 2.336 59 K HA 0.344 4.664 4.320 0.000 0.000 0.262 59 K C 0.603 177.131 176.600 -0.120 0.000 0.992 59 K CA 0.115 56.243 56.287 -0.264 0.000 0.927 59 K CB 0.396 32.773 32.500 -0.205 0.000 0.956 59 K HN 0.698 nan 8.250 nan 0.000 0.495 60 G N 0.136 108.809 108.800 -0.211 0.000 2.820 60 G HA2 0.074 4.035 3.960 0.000 0.000 0.291 60 G HA3 0.074 4.035 3.960 0.000 0.000 0.291 60 G C -0.152 174.723 174.900 -0.041 0.000 1.323 60 G CA -0.526 44.538 45.100 -0.059 0.000 1.055 60 G HN 0.514 nan 8.290 nan 0.000 0.520 61 D N -0.574 119.832 120.400 0.010 0.000 2.310 61 D HA -0.089 4.551 4.640 0.000 0.000 0.212 61 D C 1.790 178.115 176.300 0.041 0.000 0.965 61 D CA 0.921 54.938 54.000 0.027 0.000 0.879 61 D CB 0.076 40.901 40.800 0.042 0.000 0.921 61 D HN 0.448 nan 8.370 nan 0.000 0.510 62 I N -3.614 116.986 120.570 0.049 0.000 3.707 62 I HA 0.460 4.630 4.170 0.000 0.000 0.330 62 I C 1.155 177.371 176.117 0.165 0.000 1.572 62 I CA -0.449 60.917 61.300 0.111 0.000 1.104 62 I CB 0.565 38.652 38.000 0.145 0.000 1.240 62 I HN -0.268 nan 8.210 nan 0.000 0.475 63 A N 0.426 123.271 122.820 0.042 0.000 2.255 63 A HA 0.065 4.386 4.320 0.000 0.000 0.206 63 A C 0.900 178.634 177.584 0.250 0.000 1.193 63 A CA 0.354 52.413 52.037 0.036 0.000 0.794 63 A CB -0.392 18.312 19.000 -0.493 0.000 0.794 63 A HN 0.503 nan 8.150 nan 0.000 0.481 64 E N -0.218 120.103 120.200 0.202 0.000 2.265 64 E HA 0.323 4.673 4.350 0.000 0.000 0.272 64 E C 1.084 177.699 176.600 0.026 0.000 1.067 64 E CA 0.930 57.401 56.400 0.118 0.000 0.900 64 E CB 0.450 30.194 29.700 0.074 0.000 1.017 64 E HN 0.618 nan 8.360 nan 0.000 0.431 65 G N 3.726 112.504 108.800 -0.037 0.000 2.194 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 65 G C -0.312 174.384 174.900 -0.340 0.000 0.987 65 G CA -0.048 44.909 45.100 -0.239 0.000 0.635 65 G HN 0.481 nan 8.290 nan 0.000 0.520 66 Y N 0.962 121.291 120.300 0.049 0.000 2.549 66 Y HA 0.713 5.263 4.550 0.000 0.000 0.339 66 Y C 0.590 176.480 175.900 -0.016 0.000 1.053 66 Y CA -0.361 57.733 58.100 -0.010 0.000 1.105 66 Y CB 2.340 40.816 38.460 0.027 0.000 1.258 66 Y HN 0.524 nan 8.280 nan 0.000 0.478 67 S N 0.509 116.148 115.700 -0.102 0.000 2.564 67 S HA 0.912 5.382 4.470 0.000 0.000 0.274 67 S C -1.210 172.974 174.600 -0.695 0.000 1.124 67 S CA -0.715 57.244 58.200 -0.402 0.000 0.869 67 S CB 1.445 64.489 63.200 -0.259 0.000 1.105 67 S HN 0.954 nan 8.310 nan 0.000 0.472 68 V N -1.294 118.004 119.914 -1.026 0.000 3.181 68 V HA 1.025 5.145 4.120 0.000 0.000 0.308 68 V C -0.431 175.088 176.094 -0.959 0.000 1.214 68 V CA -0.396 61.295 62.300 -1.015 0.000 1.053 68 V CB 1.157 32.216 31.823 -1.273 0.000 1.069 68 V HN 1.638 nan 8.190 nan 0.000 0.441 69 S N 0.791 116.143 115.700 -0.581 0.000 2.607 69 S HA 0.868 5.338 4.470 0.000 0.000 0.273 69 S C -0.672 173.957 174.600 0.048 0.000 1.148 69 S CA -0.762 57.260 58.200 -0.297 0.000 0.833 69 S CB 2.483 65.581 63.200 -0.170 0.000 1.130 69 S HN 1.310 nan 8.310 nan 0.000 0.470 70 R N 0.420 121.026 120.500 0.176 0.000 2.648 70 R HA 0.360 4.700 4.340 0.000 0.000 0.341 70 R C 0.468 176.838 176.300 0.117 0.000 1.154 70 R CA -0.149 56.075 56.100 0.208 0.000 1.228 70 R CB -0.401 30.038 30.300 0.232 0.000 1.311 70 R HN 0.687 nan 8.270 nan 0.000 0.659 71 E N 0.769 121.019 120.200 0.082 0.000 2.097 71 E HA -0.152 4.198 4.350 0.000 0.000 0.196 71 E C -0.236 176.385 176.600 0.034 0.000 1.000 71 E CA 1.444 57.874 56.400 0.050 0.000 0.804 71 E CB 0.141 29.860 29.700 0.031 0.000 0.740 71 E HN 0.416 nan 8.360 nan 0.000 0.454 72 K N -0.365 120.056 120.400 0.035 0.000 2.350 72 K HA 0.286 4.606 4.320 0.000 0.000 0.241 72 K C 0.813 177.420 176.600 0.010 0.000 0.994 72 K CA -0.548 55.749 56.287 0.017 0.000 0.839 72 K CB 1.890 34.397 32.500 0.012 0.000 1.244 72 K HN -0.231 nan 8.250 nan 0.000 0.443 73 K N 1.065 121.460 120.400 -0.008 0.000 2.148 73 K HA -0.158 4.162 4.320 0.000 0.000 0.204 73 K C 0.855 177.440 176.600 -0.025 0.000 1.050 73 K CA 1.733 58.005 56.287 -0.026 0.000 0.942 73 K CB 0.282 32.764 32.500 -0.030 0.000 0.724 73 K HN 0.419 nan 8.250 nan 0.000 0.446 74 E N 0.208 120.400 120.200 -0.014 0.000 2.152 74 E HA -0.031 4.319 4.350 0.000 0.000 0.192 74 E C 0.523 177.130 176.600 0.012 0.000 0.983 74 E CA 0.430 56.821 56.400 -0.015 0.000 0.818 74 E CB 0.224 29.913 29.700 -0.017 0.000 0.758 74 E HN 0.079 nan 8.360 nan 0.000 0.467 75 S N -0.587 115.140 115.700 0.045 0.000 2.503 75 S HA 0.548 5.018 4.470 0.000 0.000 0.301 75 S C -1.383 173.342 174.600 0.207 0.000 1.087 75 S CA -0.754 57.504 58.200 0.096 0.000 1.042 75 S CB 0.562 63.802 63.200 0.066 0.000 1.043 75 S HN 0.090 nan 8.310 nan 0.000 0.489 76 F N 6.307 126.280 119.950 0.039 0.000 2.794 76 F HA 0.455 4.982 4.527 0.000 0.000 0.353 76 F C -2.607 173.331 175.800 0.230 0.000 1.371 76 F CA -2.196 55.853 58.000 0.082 0.000 1.173 76 F CB 1.493 40.529 39.000 0.060 0.000 1.693 76 F HN 0.357 nan 8.300 nan 0.000 0.606 77 P HA 0.155 nan 4.420 nan 0.000 0.271 77 P C -0.802 176.254 177.300 -0.406 0.000 1.226 77 P CA -0.154 62.887 63.100 -0.098 0.000 0.765 77 P CB 2.035 33.672 31.700 -0.105 0.000 0.835 78 L N 4.244 125.121 121.223 -0.577 0.000 2.282 78 L HA 0.477 4.817 4.340 0.000 0.000 0.288 78 L C -0.337 176.148 176.870 -0.641 0.000 1.033 78 L CA 0.268 54.538 54.840 -0.949 0.000 0.807 78 L CB 1.339 42.239 42.059 -1.933 0.000 1.209 78 L HN 0.256 nan 8.230 nan 0.000 0.423 79 T N 4.634 118.902 114.554 -0.477 0.000 2.779 79 T HA 0.499 4.849 4.350 0.000 0.000 0.280 79 T C -0.651 173.915 174.700 -0.224 0.000 0.987 79 T CA -0.367 61.542 62.100 -0.319 0.000 0.966 79 T CB 1.374 70.091 68.868 -0.252 0.000 0.933 79 T HN 0.348 nan 8.240 nan 0.000 0.442 80 V N 4.942 124.726 119.914 -0.216 0.000 2.318 80 V HA 0.340 4.460 4.120 0.000 0.000 0.271 80 V C 1.036 177.022 176.094 -0.180 0.000 1.030 80 V CA -0.863 61.325 62.300 -0.186 0.000 0.844 80 V CB 0.594 32.304 31.823 -0.188 0.000 1.015 80 V HN 1.092 nan 8.190 nan 0.000 0.460 81 T N 1.604 116.040 114.554 -0.197 0.000 2.849 81 T HA 0.174 4.524 4.350 0.000 0.000 0.284 81 T C 1.385 176.009 174.700 -0.128 0.000 1.004 81 T CA -0.020 61.994 62.100 -0.143 0.000 1.021 81 T CB 1.256 70.048 68.868 -0.127 0.000 1.013 81 T HN 0.482 nan 8.240 nan 0.000 0.527 82 S N 1.167 116.817 115.700 -0.084 0.000 2.419 82 S HA -0.105 4.365 4.470 0.000 0.000 0.235 82 S C 2.474 177.033 174.600 -0.068 0.000 1.019 82 S CA 0.924 59.088 58.200 -0.060 0.000 0.982 82 S CB -1.002 62.175 63.200 -0.040 0.000 0.789 82 S HN 0.921 nan 8.310 nan 0.000 0.490 83 A N 1.329 124.099 122.820 -0.082 0.000 1.908 83 A HA -0.133 4.187 4.320 0.000 0.000 0.218 83 A C 1.390 178.910 177.584 -0.107 0.000 1.181 83 A CA 1.300 53.290 52.037 -0.079 0.000 0.627 83 A CB -0.680 18.273 19.000 -0.077 0.000 0.818 83 A HN 0.484 nan 8.150 nan 0.000 0.445 84 Q N 0.430 120.122 119.800 -0.180 0.000 2.304 84 Q HA 0.095 4.435 4.340 0.000 0.000 0.301 84 Q C -0.292 175.644 176.000 -0.106 0.000 1.063 84 Q CA 1.215 56.878 55.803 -0.233 0.000 0.947 84 Q CB 0.267 28.759 28.738 -0.410 0.000 1.201 84 Q HN 0.428 nan 8.270 nan 0.000 0.389 85 K N 3.079 123.443 120.400 -0.060 0.000 2.792 85 K HA 0.227 4.547 4.320 0.000 0.000 0.207 85 K C -0.727 175.891 176.600 0.030 0.000 1.103 85 K CA -0.304 55.979 56.287 -0.007 0.000 1.048 85 K CB 0.345 32.844 32.500 -0.001 0.000 0.777 85 K HN 0.552 nan 8.250 nan 0.000 0.468 86 N N 2.089 120.820 118.700 0.052 0.000 2.514 86 N HA 0.075 4.815 4.740 0.000 0.000 0.277 86 N C -1.149 174.422 175.510 0.101 0.000 1.126 86 N CA -1.619 51.488 53.050 0.095 0.000 0.978 86 N CB 0.958 39.537 38.487 0.154 0.000 1.106 86 N HN -0.078 nan 8.380 nan 0.000 0.461 87 P HA -0.066 nan 4.420 nan 0.000 0.215 87 P C -0.552 176.825 177.300 0.128 0.000 1.157 87 P CA 1.302 64.463 63.100 0.102 0.000 0.868 87 P CB 0.334 32.089 31.700 0.091 0.000 0.788 88 T N -1.318 113.316 114.554 0.133 0.000 3.559 88 T HA 0.539 4.890 4.350 0.000 0.000 0.391 88 T C -1.417 173.356 174.700 0.121 0.000 1.522 88 T CA -0.187 62.006 62.100 0.155 0.000 1.159 88 T CB 1.191 70.160 68.868 0.167 0.000 1.384 88 T HN 0.273 nan 8.240 nan 0.000 0.475 89 A N 2.288 125.169 122.820 0.100 0.000 2.530 89 A HA 0.950 5.270 4.320 0.000 0.000 0.288 89 A C -2.002 175.537 177.584 -0.075 0.000 1.172 89 A CA -0.791 51.218 52.037 -0.046 0.000 0.733 89 A CB 1.416 20.266 19.000 -0.250 0.000 1.320 89 A HN 0.801 nan 8.150 nan 0.000 0.419 90 F N 0.774 120.543 119.950 -0.303 0.000 2.426 90 F HA 0.710 5.237 4.527 0.000 0.000 0.348 90 F C -1.480 174.130 175.800 -0.315 0.000 1.124 90 F CA -0.462 57.420 58.000 -0.196 0.000 1.008 90 F CB 0.919 39.863 39.000 -0.095 0.000 1.139 90 F HN 0.478 nan 8.300 nan 0.000 0.452 91 Y N 6.629 126.677 120.300 -0.421 0.000 2.360 91 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 91 Y C -0.707 175.076 175.900 -0.194 0.000 1.039 91 Y CA -0.969 57.054 58.100 -0.128 0.000 1.109 91 Y CB 1.623 40.067 38.460 -0.028 0.000 1.201 91 Y HN 0.448 nan 8.280 nan 0.000 0.458 92 L N 4.202 125.609 121.223 0.307 0.000 2.381 92 L HA 0.527 4.867 4.340 0.000 0.000 0.274 92 L C -1.149 175.790 176.870 0.115 0.000 0.988 92 L CA -0.557 54.394 54.840 0.186 0.000 0.824 92 L CB 1.319 43.545 42.059 0.278 0.000 1.263 92 L HN 0.852 nan 8.230 nan 0.000 0.410 93 c N 4.771 123.174 118.600 -0.328 0.000 2.365 93 c HA 0.957 5.527 4.570 0.000 0.000 0.349 93 c C 0.292 174.276 174.090 -0.176 0.000 1.191 93 c CA 0.113 56.004 56.329 -0.731 0.000 2.114 93 c CB 0.923 42.708 42.510 -1.208 0.000 2.367 93 c HN 1.034 nan 8.230 nan 0.000 0.530 94 A N 2.967 125.733 122.820 -0.090 0.000 2.609 94 A HA 0.912 5.232 4.320 0.000 0.000 0.291 94 A C -0.722 176.951 177.584 0.150 0.000 1.096 94 A CA -0.015 52.012 52.037 -0.017 0.000 0.684 94 A CB 1.445 20.350 19.000 -0.159 0.000 1.282 94 A HN 1.736 nan 8.150 nan 0.000 0.412 95 S N -0.289 115.494 115.700 0.137 0.000 2.579 95 S HA 0.928 5.399 4.470 0.000 0.000 0.272 95 S C -0.542 174.235 174.600 0.294 0.000 1.141 95 S CA 0.168 58.519 58.200 0.252 0.000 0.843 95 S CB 1.487 64.805 63.200 0.197 0.000 1.122 95 S HN 2.395 nan 8.310 nan 0.000 0.468 96 S N 0.766 116.538 115.700 0.121 0.000 2.588 96 S HA 0.538 5.008 4.470 0.000 0.000 0.269 96 S C 0.555 174.863 174.600 -0.487 0.000 1.157 96 S CA -0.989 57.061 58.200 -0.250 0.000 0.824 96 S CB 0.280 63.517 63.200 0.062 0.000 1.126 96 S HN 0.534 nan 8.310 nan 0.000 0.464 97 I N 1.327 121.566 120.570 -0.551 0.000 2.248 97 I HA 0.128 4.299 4.170 0.000 0.000 0.248 97 I C 1.527 177.562 176.117 -0.137 0.000 1.107 97 I CA 2.500 63.606 61.300 -0.324 0.000 1.373 97 I CB -2.065 35.819 38.000 -0.192 0.000 1.055 97 I HN 1.162 nan 8.210 nan 0.000 0.418 98 G N -0.953 107.807 108.800 -0.067 0.000 2.347 98 G HA2 0.182 4.142 3.960 0.000 0.000 0.321 98 G HA3 0.182 4.142 3.960 0.000 0.000 0.321 98 G C -0.781 174.150 174.900 0.051 0.000 1.412 98 G CA -0.457 44.645 45.100 0.004 0.000 0.990 98 G HN 0.258 nan 8.290 nan 0.000 0.637 102 E N 1.167 121.382 120.200 0.025 0.000 2.830 102 E HA 0.093 4.443 4.350 0.000 0.000 0.333 102 E C -1.733 174.914 176.600 0.078 0.000 0.974 102 E CA -0.037 56.393 56.400 0.051 0.000 0.819 102 E CB 1.094 30.858 29.700 0.106 0.000 1.293 102 E HN 0.098 nan 8.360 nan 0.000 0.419 103 Q N 2.743 122.516 119.800 -0.045 0.000 2.261 103 Q HA 0.300 4.640 4.340 0.000 0.000 0.252 103 Q C -1.062 174.696 176.000 -0.404 0.000 0.915 103 Q CA -0.306 55.354 55.803 -0.239 0.000 0.915 103 Q CB 1.133 29.530 28.738 -0.568 0.000 1.204 103 Q HN 0.362 nan 8.270 nan 0.000 0.421 104 Y N 1.516 121.515 120.300 -0.503 0.000 2.352 104 Y HA 0.383 4.933 4.550 0.000 0.000 0.339 104 Y C -0.595 174.967 175.900 -0.563 0.000 0.992 104 Y CA -0.900 57.000 58.100 -0.333 0.000 1.100 104 Y CB 0.864 39.307 38.460 -0.029 0.000 1.192 104 Y HN 0.443 nan 8.280 nan 0.000 0.458 105 F N 0.818 120.819 119.950 0.086 0.000 2.458 105 F HA 0.696 5.223 4.527 0.000 0.000 0.330 105 F C 0.931 176.748 175.800 0.029 0.000 1.082 105 F CA -1.173 56.851 58.000 0.041 0.000 0.995 105 F CB 1.006 39.999 39.000 -0.011 0.000 1.170 105 F HN 0.560 nan 8.300 nan 0.000 0.478 106 G N 1.105 109.996 108.800 0.152 0.000 2.621 106 G HA2 0.348 4.308 3.960 0.000 0.000 0.271 106 G HA3 0.348 4.308 3.960 0.000 0.000 0.271 106 G C -1.803 173.152 174.900 0.091 0.000 1.236 106 G CA -1.070 44.069 45.100 0.065 0.000 0.958 106 G HN 0.496 nan 8.290 nan 0.000 0.512 107 P HA 0.138 nan 4.420 nan 0.000 0.241 107 P C 0.887 178.228 177.300 0.068 0.000 1.191 107 P CA 1.133 64.265 63.100 0.053 0.000 0.771 107 P CB 0.093 31.801 31.700 0.013 0.000 0.929 108 G N -0.801 107.988 108.800 -0.019 0.000 2.733 108 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 108 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 108 G C -0.960 173.703 174.900 -0.395 0.000 1.373 108 G CA -0.581 44.353 45.100 -0.276 0.000 0.838 108 G HN 0.244 nan 8.290 nan 0.000 0.588 109 T N 1.090 115.230 114.554 -0.689 0.000 2.993 109 T HA 0.586 4.936 4.350 0.000 0.000 0.312 109 T C -0.076 174.398 174.700 -0.376 0.000 1.115 109 T CA -0.724 61.122 62.100 -0.422 0.000 1.027 109 T CB 1.800 70.556 68.868 -0.186 0.000 1.116 109 T HN 0.726 nan 8.240 nan 0.000 0.464 110 R N 2.794 123.174 120.500 -0.200 0.000 2.255 110 R HA 0.498 4.838 4.340 0.000 0.000 0.326 110 R C -1.249 175.085 176.300 0.056 0.000 0.986 110 R CA -0.832 55.301 56.100 0.056 0.000 0.847 110 R CB 0.631 31.067 30.300 0.227 0.000 1.111 110 R HN 0.385 nan 8.270 nan 0.000 0.452 111 L N 4.566 125.888 121.223 0.165 0.000 2.264 111 L HA 0.330 4.670 4.340 0.000 0.000 0.287 111 L C -0.866 176.137 176.870 0.222 0.000 1.039 111 L CA 0.164 55.114 54.840 0.185 0.000 0.829 111 L CB 1.589 43.823 42.059 0.292 0.000 1.211 111 L HN 0.518 nan 8.230 nan 0.000 0.427 112 T N 4.468 119.170 114.554 0.246 0.000 2.771 112 T HA 0.490 4.840 4.350 0.000 0.000 0.291 112 T C -0.167 174.710 174.700 0.295 0.000 0.954 112 T CA -0.373 61.908 62.100 0.302 0.000 1.045 112 T CB 1.225 70.343 68.868 0.416 0.000 0.917 112 T HN 0.310 nan 8.240 nan 0.000 0.484 113 V N 5.746 125.794 119.914 0.225 0.000 2.394 113 V HA 0.690 4.810 4.120 0.000 0.000 0.282 113 V C -0.445 175.746 176.094 0.162 0.000 1.031 113 V CA -0.774 61.635 62.300 0.181 0.000 0.881 113 V CB 0.613 32.518 31.823 0.137 0.000 0.982 113 V HN 0.771 nan 8.190 nan 0.000 0.451 114 L N 2.300 123.605 121.223 0.136 0.000 2.591 114 L HA 0.696 5.036 4.340 0.000 0.000 0.257 114 L C -0.095 176.811 176.870 0.061 0.000 0.935 114 L CA -0.407 54.494 54.840 0.102 0.000 0.873 114 L CB 1.727 43.853 42.059 0.111 0.000 1.397 114 L HN 0.325 nan 8.230 nan 0.000 0.414 115 E N 0.512 120.744 120.200 0.053 0.000 2.045 115 E HA 0.038 4.388 4.350 0.000 0.000 0.190 115 E C -0.414 176.199 176.600 0.021 0.000 0.968 115 E CA 1.089 57.509 56.400 0.033 0.000 0.813 115 E CB -0.132 29.586 29.700 0.030 0.000 0.780 115 E HN 0.894 nan 8.360 nan 0.000 0.455 116 D N 0.886 121.304 120.400 0.029 0.000 2.472 116 D HA -0.074 4.566 4.640 0.000 0.000 0.237 116 D C 0.446 176.761 176.300 0.025 0.000 1.141 116 D CA 0.480 54.495 54.000 0.024 0.000 0.875 116 D CB 0.874 41.693 40.800 0.032 0.000 1.192 116 D HN 0.124 nan 8.370 nan 0.000 0.450 117 L N 0.360 121.600 121.223 0.027 0.000 3.086 117 L HA 0.113 4.453 4.340 0.000 0.000 0.274 117 L C 1.877 178.835 176.870 0.147 0.000 1.184 117 L CA -0.257 54.621 54.840 0.064 0.000 1.002 117 L CB 0.339 42.464 42.059 0.110 0.000 1.383 117 L HN 0.271 nan 8.230 nan 0.000 0.582 118 K N 0.424 120.850 120.400 0.045 0.000 2.439 118 K HA 0.007 4.327 4.320 0.000 0.000 0.197 118 K C 1.040 177.667 176.600 0.045 0.000 1.041 118 K CA 0.797 57.087 56.287 0.005 0.000 0.970 118 K CB -0.009 32.458 32.500 -0.056 0.000 0.773 118 K HN 0.418 nan 8.250 nan 0.000 0.479 119 N N 0.342 119.096 118.700 0.090 0.000 2.422 119 N HA -0.006 4.734 4.740 0.000 0.000 0.181 119 N C -0.376 175.342 175.510 0.346 0.000 1.080 119 N CA -0.234 52.905 53.050 0.148 0.000 0.893 119 N CB 0.592 38.995 38.487 -0.139 0.000 0.973 119 N HN -0.136 nan 8.380 nan 0.000 0.456 120 V N 2.003 122.027 119.914 0.184 0.000 2.521 120 V HA 0.098 4.218 4.120 0.000 0.000 0.286 120 V C -0.565 175.382 176.094 -0.245 0.000 1.034 120 V CA 0.563 62.980 62.300 0.196 0.000 1.045 120 V CB -0.196 31.668 31.823 0.070 0.000 0.974 120 V HN 0.039 nan 8.190 nan 0.000 0.480 121 F N 5.873 125.980 119.950 0.262 0.000 2.588 121 F HA 0.515 5.042 4.527 0.000 0.000 0.314 121 F C -2.233 173.387 175.800 -0.300 0.000 1.134 121 F CA -2.070 55.960 58.000 0.050 0.000 0.961 121 F CB 2.576 41.632 39.000 0.094 0.000 1.239 121 F HN 0.316 nan 8.300 nan 0.000 0.448 122 P HA 0.246 nan 4.420 nan 0.000 0.274 122 P C -2.830 174.262 177.300 -0.348 0.000 1.256 122 P CA -1.410 61.132 63.100 -0.931 0.000 0.795 122 P CB 0.703 32.142 31.700 -0.435 0.000 1.038 123 P HA 0.340 nan 4.420 nan 0.000 0.283 123 P C -0.634 176.669 177.300 0.006 0.000 1.271 123 P CA -0.367 62.742 63.100 0.015 0.000 0.841 123 P CB 1.407 33.053 31.700 -0.089 0.000 1.122 124 E N -0.155 120.088 120.200 0.073 0.000 2.195 124 E HA 0.480 4.830 4.350 0.000 0.000 0.271 124 E C -0.915 175.705 176.600 0.034 0.000 0.923 124 E CA -0.992 55.428 56.400 0.034 0.000 0.790 124 E CB 2.031 31.755 29.700 0.041 0.000 1.155 124 E HN 0.162 nan 8.360 nan 0.000 0.402 125 V N 1.331 121.239 119.914 -0.011 0.000 2.656 125 V HA 0.761 4.881 4.120 0.000 0.000 0.307 125 V C -0.534 175.508 176.094 -0.087 0.000 1.051 125 V CA -0.665 61.608 62.300 -0.044 0.000 0.893 125 V CB 1.684 33.456 31.823 -0.086 0.000 0.999 125 V HN 0.797 nan 8.190 nan 0.000 0.426 126 A N 3.492 126.228 122.820 -0.139 0.000 2.539 126 A HA 0.954 5.274 4.320 0.000 0.000 0.296 126 A C -1.395 175.901 177.584 -0.479 0.000 1.073 126 A CA -0.617 51.231 52.037 -0.315 0.000 0.700 126 A CB 2.192 20.966 19.000 -0.377 0.000 1.296 126 A HN 0.700 nan 8.150 nan 0.000 0.405 127 V N 0.982 120.556 119.914 -0.567 0.000 2.604 127 V HA 0.595 4.715 4.120 0.000 0.000 0.305 127 V C -1.273 174.450 176.094 -0.618 0.000 1.043 127 V CA -0.301 61.752 62.300 -0.411 0.000 0.888 127 V CB 1.313 33.081 31.823 -0.093 0.000 0.995 127 V HN 0.698 nan 8.190 nan 0.000 0.429 128 F N 1.597 121.591 119.950 0.075 0.000 2.467 128 F HA 0.495 5.022 4.527 0.000 0.000 0.336 128 F C 0.798 176.570 175.800 -0.047 0.000 1.123 128 F CA -0.727 57.289 58.000 0.026 0.000 0.964 128 F CB 1.298 40.306 39.000 0.013 0.000 1.136 128 F HN 0.476 nan 8.300 nan 0.000 0.447 129 E N 4.182 124.431 120.200 0.082 0.000 2.422 129 E HA 0.104 4.454 4.350 0.000 0.000 0.260 129 E C -2.198 174.252 176.600 -0.251 0.000 1.108 129 E CA -1.567 54.741 56.400 -0.154 0.000 0.943 129 E CB 0.027 29.735 29.700 0.013 0.000 0.961 129 E HN 0.269 nan 8.360 nan 0.000 0.443 130 P HA -0.028 nan 4.420 nan 0.000 0.274 130 P C -0.551 176.581 177.300 -0.279 0.000 1.231 130 P CA -0.254 62.579 63.100 -0.445 0.000 0.790 130 P CB 1.135 32.418 31.700 -0.695 0.000 0.951 131 S N 0.836 116.423 115.700 -0.188 0.000 2.565 131 S HA 0.046 4.516 4.470 0.000 0.000 0.276 131 S C 1.413 175.930 174.600 -0.138 0.000 1.326 131 S CA -0.410 57.714 58.200 -0.126 0.000 1.045 131 S CB 0.060 63.197 63.200 -0.104 0.000 0.918 131 S HN 0.443 nan 8.310 nan 0.000 0.505 132 E N 3.959 124.104 120.200 -0.092 0.000 2.160 132 E HA -0.172 4.178 4.350 0.000 0.000 0.195 132 E C 2.121 178.596 176.600 -0.208 0.000 0.991 132 E CA 1.259 57.603 56.400 -0.092 0.000 0.810 132 E CB -0.506 29.172 29.700 -0.038 0.000 0.742 132 E HN 0.747 nan 8.360 nan 0.000 0.466 133 A N 2.141 124.816 122.820 -0.242 0.000 1.883 133 A HA -0.290 4.030 4.320 0.000 0.000 0.217 133 A C 2.204 179.426 177.584 -0.603 0.000 1.186 133 A CA 1.795 53.548 52.037 -0.474 0.000 0.624 133 A CB -0.599 18.285 19.000 -0.194 0.000 0.822 133 A HN 0.365 nan 8.150 nan 0.000 0.444 134 E N -0.294 119.740 120.200 -0.277 0.000 2.077 134 E HA -0.179 4.171 4.350 0.000 0.000 0.193 134 E C 1.937 178.439 176.600 -0.163 0.000 0.989 134 E CA 1.247 57.539 56.400 -0.178 0.000 0.800 134 E CB -0.213 29.401 29.700 -0.143 0.000 0.746 134 E HN 0.677 nan 8.360 nan 0.000 0.452 135 I N 1.092 121.560 120.570 -0.171 0.000 2.113 135 I HA -0.244 3.926 4.170 0.000 0.000 0.238 135 I C 2.224 178.304 176.117 -0.063 0.000 1.070 135 I CA 1.499 62.746 61.300 -0.088 0.000 1.332 135 I CB -0.261 37.716 38.000 -0.039 0.000 1.044 135 I HN 0.134 nan 8.210 nan 0.000 0.402 136 S N -0.704 114.915 115.700 -0.136 0.000 2.840 136 S HA 0.019 4.489 4.470 0.000 0.000 0.235 136 S C 0.796 175.550 174.600 0.257 0.000 0.968 136 S CA 0.144 58.339 58.200 -0.007 0.000 1.026 136 S CB -0.466 62.734 63.200 0.001 0.000 0.788 136 S HN 0.450 nan 8.310 nan 0.000 0.487 137 H N 0.107 119.179 119.070 0.003 0.000 3.580 137 H HA 0.224 4.780 4.556 0.000 0.000 0.245 137 H C 1.590 176.916 175.328 -0.004 0.000 1.015 137 H CA 0.978 57.025 56.048 -0.002 0.000 1.113 137 H CB 0.230 29.988 29.762 -0.007 0.000 1.469 137 H HN 0.635 nan 8.280 nan 0.000 0.554 138 T N -1.954 112.663 114.554 0.104 0.000 3.016 138 T HA 0.081 4.431 4.350 0.000 0.000 0.271 138 T C 0.421 175.141 174.700 0.033 0.000 0.968 138 T CA -0.123 62.008 62.100 0.052 0.000 0.891 138 T CB 0.738 69.621 68.868 0.026 0.000 1.149 138 T HN -0.079 nan 8.240 nan 0.000 0.524 139 Q N 0.775 120.597 119.800 0.036 0.000 2.475 139 Q HA -0.122 4.218 4.340 0.000 0.000 0.280 139 Q C -0.597 175.421 176.000 0.031 0.000 1.234 139 Q CA 1.036 56.862 55.803 0.039 0.000 0.873 139 Q CB -1.161 27.605 28.738 0.047 0.000 1.256 139 Q HN 0.539 nan 8.270 nan 0.000 0.475 140 K N -0.857 119.545 120.400 0.002 0.000 2.444 140 K HA 0.869 5.189 4.320 0.000 0.000 0.252 140 K C -0.678 175.881 176.600 -0.068 0.000 0.993 140 K CA -0.348 55.928 56.287 -0.019 0.000 0.847 140 K CB 2.146 34.624 32.500 -0.037 0.000 1.340 140 K HN 0.061 nan 8.250 nan 0.000 0.446 141 A N 0.735 123.489 122.820 -0.111 0.000 2.381 141 A HA 0.625 4.945 4.320 0.000 0.000 0.299 141 A C -1.050 176.350 177.584 -0.306 0.000 1.049 141 A CA -0.531 51.350 52.037 -0.260 0.000 0.715 141 A CB 1.125 19.934 19.000 -0.317 0.000 1.222 141 A HN 0.446 nan 8.150 nan 0.000 0.428 142 T N 3.605 117.958 114.554 -0.336 0.000 2.791 142 T HA 0.502 4.852 4.350 0.000 0.000 0.288 142 T C -0.226 174.275 174.700 -0.333 0.000 0.999 142 T CA -0.172 61.749 62.100 -0.298 0.000 0.952 142 T CB 0.359 69.113 68.868 -0.190 0.000 0.938 142 T HN 0.489 nan 8.240 nan 0.000 0.444 143 L N 3.251 124.246 121.223 -0.379 0.000 2.357 143 L HA 0.676 5.016 4.340 0.000 0.000 0.273 143 L C -0.272 176.596 176.870 -0.004 0.000 1.080 143 L CA -0.944 53.746 54.840 -0.251 0.000 0.803 143 L CB 1.298 43.181 42.059 -0.293 0.000 1.174 143 L HN 0.293 nan 8.230 nan 0.000 0.443 144 V N 1.490 121.532 119.914 0.213 0.000 2.604 144 V HA 0.335 4.455 4.120 0.000 0.000 0.305 144 V C -0.554 175.794 176.094 0.424 0.000 1.043 144 V CA -0.634 61.877 62.300 0.351 0.000 0.888 144 V CB 2.156 34.163 31.823 0.307 0.000 0.995 144 V HN 0.891 nan 8.190 nan 0.000 0.429 145 c N 6.425 125.263 118.600 0.398 0.000 2.379 145 c HA 0.737 5.307 4.570 0.000 0.000 0.323 145 c C -0.635 173.541 174.090 0.143 0.000 1.262 145 c CA -0.502 55.895 56.329 0.114 0.000 1.581 145 c CB 0.154 42.522 42.510 -0.237 0.000 2.221 145 c HN 0.925 nan 8.230 nan 0.000 0.497 146 L N 5.701 126.994 121.223 0.117 0.000 2.349 146 L HA 0.694 5.034 4.340 0.000 0.000 0.278 146 L C -0.018 176.924 176.870 0.120 0.000 0.996 146 L CA -0.154 54.797 54.840 0.186 0.000 0.825 146 L CB 1.528 43.796 42.059 0.348 0.000 1.243 146 L HN 0.896 nan 8.230 nan 0.000 0.412 147 A N 2.980 125.899 122.820 0.164 0.000 2.287 147 A HA 0.762 5.082 4.320 0.000 0.000 0.317 147 A C -0.180 177.634 177.584 0.382 0.000 1.220 147 A CA -0.341 51.822 52.037 0.210 0.000 0.835 147 A CB 1.116 20.201 19.000 0.142 0.000 1.180 147 A HN 0.670 nan 8.150 nan 0.000 0.500 148 T N -1.476 113.263 114.554 0.309 0.000 2.887 148 T HA 0.668 5.018 4.350 0.000 0.000 0.292 148 T C 0.698 175.496 174.700 0.164 0.000 1.087 148 T CA -0.000 62.219 62.100 0.198 0.000 1.009 148 T CB 1.236 70.161 68.868 0.095 0.000 1.203 148 T HN 2.321 nan 8.240 nan 0.000 0.518 149 G N 1.128 109.906 108.800 -0.036 0.000 2.305 149 G HA2 -0.146 3.814 3.960 0.000 0.000 0.287 149 G HA3 -0.146 3.814 3.960 0.000 0.000 0.287 149 G C -0.198 174.726 174.900 0.041 0.000 1.036 149 G CA 0.579 45.639 45.100 -0.066 0.000 0.887 149 G HN 1.338 nan 8.290 nan 0.000 0.505 150 F N -1.837 118.181 119.950 0.114 0.000 2.507 150 F HA 0.876 5.403 4.527 0.000 0.000 0.327 150 F C -0.365 175.666 175.800 0.385 0.000 1.068 150 F CA -2.682 55.406 58.000 0.146 0.000 0.965 150 F CB 1.511 40.508 39.000 -0.005 0.000 1.192 150 F HN 0.213 nan 8.300 nan 0.000 0.476 151 Y N 3.117 123.715 120.300 0.496 0.000 2.436 151 Y HA 0.502 5.052 4.550 0.000 0.000 0.327 151 Y C -3.011 173.184 175.900 0.490 0.000 1.138 151 Y CA -2.149 56.242 58.100 0.485 0.000 1.042 151 Y CB 2.413 41.099 38.460 0.377 0.000 1.302 151 Y HN 0.525 nan 8.280 nan 0.000 0.439 152 P HA 0.089 nan 4.420 nan 0.000 0.307 152 P C -0.645 176.568 177.300 -0.145 0.000 1.306 152 P CA 0.005 62.664 63.100 -0.734 0.000 0.742 152 P CB 0.795 31.885 31.700 -1.017 0.000 1.349 153 D N -1.067 119.072 120.400 -0.435 0.000 2.885 153 D HA -0.039 4.601 4.640 0.000 0.000 0.234 153 D C -0.419 175.738 176.300 -0.238 0.000 1.129 153 D CA 0.038 53.848 54.000 -0.315 0.000 0.991 153 D CB -1.563 38.717 40.800 -0.866 0.000 1.137 153 D HN 0.440 nan 8.370 nan 0.000 0.459 154 H N 0.221 119.104 119.070 -0.312 0.000 2.565 154 H HA 0.338 4.894 4.556 0.000 0.000 0.231 154 H C -0.050 175.136 175.328 -0.236 0.000 1.692 154 H CA -0.901 54.688 56.048 -0.765 0.000 1.269 154 H CB 0.727 30.134 29.762 -0.591 0.000 1.615 154 H HN 0.215 nan 8.280 nan 0.000 0.554 155 V N -0.976 118.906 119.914 -0.053 0.000 3.130 155 V HA 0.548 4.668 4.120 0.000 0.000 0.310 155 V C -0.555 175.663 176.094 0.207 0.000 1.158 155 V CA -1.038 61.293 62.300 0.052 0.000 1.029 155 V CB 3.054 34.688 31.823 -0.315 0.000 1.057 155 V HN 0.424 nan 8.190 nan 0.000 0.436 156 E N 1.351 121.648 120.200 0.163 0.000 2.274 156 E HA 0.560 4.911 4.350 0.000 0.000 0.269 156 E C -1.849 174.791 176.600 0.068 0.000 0.891 156 E CA -0.584 55.922 56.400 0.176 0.000 0.784 156 E CB 2.597 32.459 29.700 0.270 0.000 1.225 156 E HN 0.842 nan 8.360 nan 0.000 0.412 157 L N 3.017 124.267 121.223 0.046 0.000 2.325 157 L HA 0.634 4.974 4.340 0.000 0.000 0.278 157 L C -0.883 175.984 176.870 -0.005 0.000 1.023 157 L CA -0.148 54.680 54.840 -0.020 0.000 0.811 157 L CB 1.315 43.341 42.059 -0.055 0.000 1.249 157 L HN 0.640 nan 8.230 nan 0.000 0.431 158 S N 1.737 117.416 115.700 -0.036 0.000 2.579 158 S HA 0.617 5.087 4.470 0.000 0.000 0.272 158 S C -1.703 172.863 174.600 -0.057 0.000 1.141 158 S CA -0.831 57.362 58.200 -0.013 0.000 0.843 158 S CB 1.068 64.322 63.200 0.088 0.000 1.122 158 S HN 0.586 nan 8.310 nan 0.000 0.468 159 W N 0.283 121.481 121.300 -0.170 0.000 2.606 159 W HA 0.703 5.363 4.660 0.000 0.000 0.332 159 W C -1.565 174.746 176.519 -0.348 0.000 1.052 159 W CA -0.216 57.078 57.345 -0.085 0.000 1.223 159 W CB 1.511 30.929 29.460 -0.069 0.000 1.383 159 W HN 0.681 nan 8.180 nan 0.000 0.524 160 W N 3.016 124.475 121.300 0.266 0.000 2.554 160 W HA 0.589 5.249 4.660 0.000 0.000 0.324 160 W C -1.219 175.391 176.519 0.151 0.000 1.018 160 W CA -0.927 56.510 57.345 0.153 0.000 1.243 160 W CB 1.070 30.584 29.460 0.090 0.000 1.345 160 W HN -0.169 nan 8.180 nan 0.000 0.441 161 V N 4.921 124.963 119.914 0.212 0.000 2.370 161 V HA 0.213 4.333 4.120 0.000 0.000 0.283 161 V C 0.167 176.317 176.094 0.093 0.000 1.023 161 V CA -0.920 61.441 62.300 0.100 0.000 0.857 161 V CB 1.238 33.114 31.823 0.089 0.000 0.985 161 V HN 0.689 nan 8.190 nan 0.000 0.443 162 N N 4.384 123.105 118.700 0.035 0.000 2.708 162 N HA -0.229 4.511 4.740 0.000 0.000 0.249 162 N C 1.161 176.727 175.510 0.093 0.000 1.097 162 N CA 1.666 54.745 53.050 0.048 0.000 0.710 162 N CB -1.118 37.405 38.487 0.060 0.000 1.032 162 N HN 1.424 nan 8.380 nan 0.000 0.551 163 G N -2.250 106.652 108.800 0.170 0.000 2.234 163 G HA2 -0.318 3.642 3.960 0.000 0.000 0.235 163 G HA3 -0.318 3.642 3.960 0.000 0.000 0.235 163 G C -0.154 174.977 174.900 0.384 0.000 0.997 163 G CA 0.637 45.860 45.100 0.206 0.000 0.623 163 G HN 0.373 nan 8.290 nan 0.000 0.514 164 K N 1.213 121.791 120.400 0.296 0.000 2.164 164 K HA 0.564 4.884 4.320 0.000 0.000 0.258 164 K C -0.025 176.538 176.600 -0.061 0.000 0.951 164 K CA -0.898 55.514 56.287 0.208 0.000 0.844 164 K CB 2.140 34.694 32.500 0.090 0.000 1.099 164 K HN 0.492 nan 8.250 nan 0.000 0.435 165 E N 1.712 121.558 120.200 -0.590 0.000 2.384 165 E HA 0.162 4.512 4.350 0.000 0.000 0.266 165 E C -0.413 175.897 176.600 -0.485 0.000 1.012 165 E CA -0.502 55.210 56.400 -1.147 0.000 0.901 165 E CB 0.721 29.573 29.700 -1.413 0.000 0.967 165 E HN 0.388 nan 8.360 nan 0.000 0.435 166 V N 1.983 121.620 119.914 -0.462 0.000 2.960 166 V HA 0.469 4.589 4.120 0.000 0.000 0.315 166 V C -0.606 175.237 176.094 -0.419 0.000 1.087 166 V CA -0.336 61.820 62.300 -0.240 0.000 0.982 166 V CB 1.768 33.512 31.823 -0.131 0.000 1.039 166 V HN 0.898 nan 8.190 nan 0.000 0.437 167 H N 0.613 119.627 119.070 -0.093 0.000 2.348 167 H HA 0.300 4.856 4.556 0.000 0.000 0.233 167 H C 1.387 176.675 175.328 -0.067 0.000 0.889 167 H CA 0.795 56.806 56.048 -0.062 0.000 1.034 167 H CB 0.025 29.754 29.762 -0.055 0.000 1.393 167 H HN 0.871 nan 8.280 nan 0.000 0.422 168 S N 0.822 116.551 115.700 0.047 0.000 2.516 168 S HA 0.369 4.839 4.470 0.000 0.000 0.282 168 S C 1.413 175.968 174.600 -0.074 0.000 1.286 168 S CA 0.450 58.640 58.200 -0.016 0.000 1.066 168 S CB 0.523 63.706 63.200 -0.029 0.000 0.884 168 S HN 0.889 nan 8.310 nan 0.000 0.491 169 G N 1.638 110.389 108.800 -0.081 0.000 2.159 169 G HA2 -0.191 3.769 3.960 0.000 0.000 0.227 169 G HA3 -0.191 3.769 3.960 0.000 0.000 0.227 169 G C -0.108 174.686 174.900 -0.178 0.000 0.986 169 G CA -0.134 44.888 45.100 -0.129 0.000 0.651 169 G HN 1.152 nan 8.290 nan 0.000 0.523 170 V N 0.869 120.707 119.914 -0.126 0.000 2.435 170 V HA 0.779 4.899 4.120 0.000 0.000 0.290 170 V C 0.206 176.293 176.094 -0.011 0.000 1.030 170 V CA 0.123 62.356 62.300 -0.112 0.000 0.881 170 V CB 1.789 33.588 31.823 -0.041 0.000 0.983 170 V HN 0.456 nan 8.190 nan 0.000 0.445 171 S N 3.270 118.984 115.700 0.023 0.000 2.779 171 S HA 0.616 5.086 4.470 0.000 0.000 0.293 171 S C -0.444 174.228 174.600 0.120 0.000 1.150 171 S CA -0.357 57.876 58.200 0.055 0.000 1.057 171 S CB 1.158 64.371 63.200 0.022 0.000 1.021 171 S HN 0.806 nan 8.310 nan 0.000 0.485 172 T N 3.666 118.295 114.554 0.125 0.000 2.885 172 T HA 0.391 4.741 4.350 0.000 0.000 0.285 172 T C -0.872 173.895 174.700 0.111 0.000 1.019 172 T CA -0.777 61.410 62.100 0.145 0.000 1.010 172 T CB 1.024 69.983 68.868 0.151 0.000 1.022 172 T HN 0.529 nan 8.240 nan 0.000 0.466 173 D N 3.176 123.646 120.400 0.117 0.000 2.472 173 D HA 0.070 4.711 4.640 0.000 0.000 0.237 173 D C -1.323 175.034 176.300 0.095 0.000 1.141 173 D CA -1.252 52.809 54.000 0.102 0.000 0.875 173 D CB 0.913 41.782 40.800 0.115 0.000 1.192 173 D HN 0.228 nan 8.370 nan 0.000 0.450 174 P HA -0.094 nan 4.420 nan 0.000 0.217 174 P C -0.186 177.162 177.300 0.080 0.000 1.150 174 P CA 1.273 64.415 63.100 0.068 0.000 0.832 174 P CB 0.341 32.072 31.700 0.051 0.000 0.787 175 Q N -1.862 117.993 119.800 0.093 0.000 2.416 175 Q HA 0.495 4.835 4.340 0.000 0.000 0.281 175 Q C -3.028 173.056 176.000 0.139 0.000 1.067 175 Q CA -2.624 53.242 55.803 0.106 0.000 0.809 175 Q CB 0.906 29.698 28.738 0.090 0.000 1.418 175 Q HN -0.175 nan 8.270 nan 0.000 0.411 176 P HA 0.156 nan 4.420 nan 0.000 0.269 176 P C -0.956 176.501 177.300 0.261 0.000 1.215 176 P CA 0.026 63.272 63.100 0.243 0.000 0.780 176 P CB 0.546 32.404 31.700 0.264 0.000 0.898 177 L N 2.063 123.447 121.223 0.268 0.000 2.342 177 L HA 0.412 4.752 4.340 0.000 0.000 0.271 177 L C 0.481 177.448 176.870 0.162 0.000 1.008 177 L CA -1.256 53.718 54.840 0.223 0.000 0.818 177 L CB 1.560 43.688 42.059 0.116 0.000 1.296 177 L HN 0.168 nan 8.230 nan 0.000 0.427 178 K N 2.003 122.414 120.400 0.018 0.000 2.412 178 K HA 0.043 4.363 4.320 0.000 0.000 0.281 178 K C 0.697 177.197 176.600 -0.167 0.000 1.027 178 K CA 0.140 56.258 56.287 -0.282 0.000 0.989 178 K CB 1.028 33.361 32.500 -0.278 0.000 0.935 178 K HN 0.586 nan 8.250 nan 0.000 0.475 179 E N 1.763 121.838 120.200 -0.209 0.000 2.347 179 E HA -0.146 4.204 4.350 0.000 0.000 0.196 179 E C -0.162 176.369 176.600 -0.114 0.000 1.008 179 E CA 0.846 57.165 56.400 -0.134 0.000 0.852 179 E CB 0.239 29.853 29.700 -0.144 0.000 0.783 179 E HN 0.434 nan 8.360 nan 0.000 0.505 180 Q N -0.556 119.161 119.800 -0.138 0.000 3.605 180 Q HA 0.128 4.468 4.340 0.000 0.000 0.222 180 Q C -2.323 173.615 176.000 -0.104 0.000 0.915 180 Q CA -1.299 54.441 55.803 -0.106 0.000 0.731 180 Q CB 1.595 30.269 28.738 -0.106 0.000 1.423 180 Q HN -0.033 nan 8.270 nan 0.000 0.446 181 P HA -0.297 nan 4.420 nan 0.000 0.218 181 P C 1.048 178.318 177.300 -0.049 0.000 1.146 181 P CA 1.723 64.788 63.100 -0.059 0.000 0.820 181 P CB 0.354 32.036 31.700 -0.031 0.000 0.778 182 A N -1.095 121.695 122.820 -0.049 0.000 1.835 182 A HA -0.118 4.202 4.320 0.000 0.000 0.215 182 A C 1.102 178.658 177.584 -0.047 0.000 1.199 182 A CA 1.206 53.219 52.037 -0.041 0.000 0.615 182 A CB -1.546 17.430 19.000 -0.040 0.000 0.838 182 A HN 0.029 nan 8.150 nan 0.000 0.444 183 L N -0.799 120.386 121.223 -0.064 0.000 2.332 183 L HA 0.030 4.370 4.340 0.000 0.000 0.219 183 L C 1.876 178.703 176.870 -0.072 0.000 1.199 183 L CA 1.129 55.927 54.840 -0.070 0.000 0.830 183 L CB -0.231 41.773 42.059 -0.092 0.000 1.192 183 L HN 0.554 nan 8.230 nan 0.000 0.571 184 N N -0.928 117.725 118.700 -0.077 0.000 2.486 184 N HA -0.048 4.692 4.740 0.000 0.000 0.242 184 N C 0.432 175.877 175.510 -0.108 0.000 1.083 184 N CA 0.465 53.476 53.050 -0.064 0.000 0.844 184 N CB 0.399 38.865 38.487 -0.033 0.000 1.527 184 N HN 0.755 nan 8.380 nan 0.000 0.462 185 D N 0.675 120.992 120.400 -0.138 0.000 2.395 185 D HA -0.022 4.618 4.640 0.000 0.000 0.250 185 D C 0.166 176.314 176.300 -0.253 0.000 1.203 185 D CA 0.006 53.872 54.000 -0.223 0.000 0.872 185 D CB -0.224 40.475 40.800 -0.169 0.000 0.941 185 D HN -0.012 nan 8.370 nan 0.000 0.504 186 S N 0.323 115.884 115.700 -0.232 0.000 2.549 186 S HA 0.156 4.626 4.470 0.000 0.000 0.283 186 S C 0.393 174.792 174.600 -0.335 0.000 1.320 186 S CA -0.565 57.475 58.200 -0.266 0.000 1.058 186 S CB 0.982 64.018 63.200 -0.273 0.000 0.882 186 S HN 0.153 nan 8.310 nan 0.000 0.498 187 R N 1.829 122.161 120.500 -0.280 0.000 2.546 187 R HA 0.447 4.787 4.340 0.000 0.000 0.266 187 R C -0.895 175.155 176.300 -0.416 0.000 1.086 187 R CA -0.394 55.583 56.100 -0.205 0.000 1.160 187 R CB 0.540 30.757 30.300 -0.138 0.000 1.138 187 R HN 0.646 nan 8.270 nan 0.000 0.567 188 Y N -0.805 119.223 120.300 -0.453 0.000 2.568 188 Y HA 0.412 4.962 4.550 0.000 0.000 0.327 188 Y C 0.439 175.721 175.900 -1.030 0.000 1.163 188 Y CA -0.409 57.268 58.100 -0.704 0.000 1.219 188 Y CB 2.054 40.076 38.460 -0.731 0.000 1.308 188 Y HN 0.618 nan 8.280 nan 0.000 0.503 189 S N 1.259 116.759 115.700 -0.333 0.000 2.627 189 S HA 0.847 5.317 4.470 0.000 0.000 0.283 189 S C -1.914 172.835 174.600 0.248 0.000 1.127 189 S CA -0.681 57.494 58.200 -0.041 0.000 0.863 189 S CB 2.187 65.396 63.200 0.015 0.000 1.121 189 S HN 0.654 nan 8.310 nan 0.000 0.479 190 L N 1.343 122.784 121.223 0.362 0.000 2.545 190 L HA 0.815 5.155 4.340 0.000 0.000 0.258 190 L C -0.877 176.124 176.870 0.218 0.000 0.942 190 L CA 0.236 55.259 54.840 0.305 0.000 0.855 190 L CB 1.944 44.225 42.059 0.371 0.000 1.374 190 L HN 1.234 nan 8.230 nan 0.000 0.411 191 S N 2.158 117.964 115.700 0.175 0.000 2.632 191 S HA 0.984 5.454 4.470 0.000 0.000 0.289 191 S C -0.860 173.845 174.600 0.175 0.000 1.115 191 S CA -0.237 58.063 58.200 0.167 0.000 0.889 191 S CB 1.857 65.154 63.200 0.162 0.000 1.116 191 S HN 1.118 nan 8.310 nan 0.000 0.486 192 S N -0.241 115.595 115.700 0.228 0.000 2.565 192 S HA 0.727 5.197 4.470 0.000 0.000 0.269 192 S C -1.828 173.028 174.600 0.426 0.000 1.153 192 S CA -0.823 57.567 58.200 0.317 0.000 0.835 192 S CB 1.393 64.822 63.200 0.382 0.000 1.122 192 S HN 0.854 nan 8.310 nan 0.000 0.462 193 R N 0.970 121.648 120.500 0.298 0.000 2.750 193 R HA 0.751 5.091 4.340 0.000 0.000 0.281 193 R C -1.551 174.605 176.300 -0.240 0.000 0.972 193 R CA -0.690 55.468 56.100 0.096 0.000 0.912 193 R CB 1.812 32.120 30.300 0.013 0.000 1.187 193 R HN 0.474 nan 8.270 nan 0.000 0.464 194 L N 1.579 122.416 121.223 -0.643 0.000 2.372 194 L HA 0.522 4.862 4.340 0.000 0.000 0.274 194 L C -1.076 175.480 176.870 -0.523 0.000 0.988 194 L CA -0.330 53.968 54.840 -0.905 0.000 0.833 194 L CB 1.418 42.383 42.059 -1.823 0.000 1.236 194 L HN 0.514 nan 8.230 nan 0.000 0.410 195 R N 5.043 125.340 120.500 -0.337 0.000 2.338 195 R HA 0.772 5.112 4.340 0.000 0.000 0.317 195 R C -1.372 174.824 176.300 -0.174 0.000 0.968 195 R CA -0.321 55.641 56.100 -0.230 0.000 0.849 195 R CB 1.396 31.601 30.300 -0.158 0.000 1.128 195 R HN 0.658 nan 8.270 nan 0.000 0.448 196 V N 0.516 120.354 119.914 -0.127 0.000 3.102 196 V HA 0.583 4.703 4.120 0.000 0.000 0.312 196 V C 0.012 176.126 176.094 0.033 0.000 1.135 196 V CA -0.968 61.310 62.300 -0.036 0.000 1.022 196 V CB 1.722 33.600 31.823 0.092 0.000 1.056 196 V HN 0.866 nan 8.190 nan 0.000 0.436 197 S N 1.568 117.316 115.700 0.080 0.000 2.573 197 S HA 0.476 4.946 4.470 0.000 0.000 0.277 197 S C 1.352 176.075 174.600 0.205 0.000 1.346 197 S CA 0.204 58.475 58.200 0.118 0.000 1.034 197 S CB 1.056 64.332 63.200 0.126 0.000 0.879 197 S HN 2.046 nan 8.310 nan 0.000 0.528 198 A N 2.445 125.359 122.820 0.156 0.000 1.902 198 A HA -0.046 4.274 4.320 0.000 0.000 0.217 198 A C 2.490 180.220 177.584 0.244 0.000 1.181 198 A CA 2.000 54.154 52.037 0.195 0.000 0.623 198 A CB -2.003 17.070 19.000 0.122 0.000 0.818 198 A HN 1.233 nan 8.150 nan 0.000 0.443 199 T N -3.347 111.324 114.554 0.196 0.000 2.833 199 T HA -0.172 4.178 4.350 0.000 0.000 0.269 199 T C 1.689 176.508 174.700 0.198 0.000 1.054 199 T CA 1.519 63.719 62.100 0.166 0.000 1.135 199 T CB -0.507 68.444 68.868 0.139 0.000 0.869 199 T HN 0.289 nan 8.240 nan 0.000 0.466 200 F N 0.759 120.797 119.950 0.146 0.000 2.146 200 F HA 0.109 4.636 4.527 0.000 0.000 0.298 200 F C 2.278 178.234 175.800 0.260 0.000 1.096 200 F CA 0.855 58.965 58.000 0.183 0.000 1.275 200 F CB -0.389 38.734 39.000 0.205 0.000 1.008 200 F HN 0.302 nan 8.300 nan 0.000 0.480 201 W N 1.346 122.779 121.300 0.221 0.000 2.465 201 W HA -0.152 4.509 4.660 0.000 0.000 0.268 201 W C 1.237 177.791 176.519 0.059 0.000 1.242 201 W CA 1.206 58.615 57.345 0.106 0.000 1.248 201 W CB -0.321 29.122 29.460 -0.028 0.000 1.118 201 W HN 0.198 nan 8.180 nan 0.000 0.587 202 Q N 0.250 119.981 119.800 -0.114 0.000 2.444 202 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 202 Q C 0.502 176.378 176.000 -0.207 0.000 0.948 202 Q CA 0.141 55.830 55.803 -0.191 0.000 0.946 202 Q CB -0.208 28.534 28.738 0.007 0.000 1.027 202 Q HN 0.001 nan 8.270 nan 0.000 0.513 203 N N 1.476 120.039 118.700 -0.230 0.000 2.408 203 N HA 0.062 4.802 4.740 0.000 0.000 0.257 203 N C -2.156 173.228 175.510 -0.210 0.000 1.064 203 N CA -1.905 51.023 53.050 -0.203 0.000 0.952 203 N CB 1.404 39.743 38.487 -0.247 0.000 1.093 203 N HN -0.149 nan 8.380 nan 0.000 0.490 204 P HA -0.023 nan 4.420 nan 0.000 0.225 204 P C 0.820 178.137 177.300 0.029 0.000 1.148 204 P CA 0.808 63.863 63.100 -0.074 0.000 0.779 204 P CB 0.419 32.080 31.700 -0.065 0.000 0.780 205 R N -1.461 119.027 120.500 -0.019 0.000 2.275 205 R HA 0.138 4.478 4.340 0.000 0.000 0.199 205 R C 0.320 176.618 176.300 -0.003 0.000 0.989 205 R CA 0.167 56.287 56.100 0.034 0.000 1.016 205 R CB -1.082 29.209 30.300 -0.015 0.000 0.918 205 R HN 0.281 nan 8.270 nan 0.000 0.473 206 N N 1.361 119.967 118.700 -0.157 0.000 2.530 206 N HA -0.004 4.736 4.740 0.000 0.000 0.273 206 N C -0.451 174.828 175.510 -0.386 0.000 1.173 206 N CA 0.221 53.054 53.050 -0.361 0.000 0.967 206 N CB 0.779 38.845 38.487 -0.703 0.000 1.109 206 N HN 0.129 nan 8.380 nan 0.000 0.453 207 H N 1.640 120.276 119.070 -0.723 0.000 2.572 207 H HA 0.437 4.993 4.556 0.000 0.000 0.359 207 H C -1.307 173.465 175.328 -0.926 0.000 1.134 207 H CA -0.495 55.055 56.048 -0.830 0.000 1.187 207 H CB 0.752 30.132 29.762 -0.637 0.000 1.597 207 H HN 0.337 nan 8.280 nan 0.000 0.524 208 F N 3.209 122.802 119.950 -0.596 0.000 2.539 208 F HA 0.434 4.961 4.527 0.000 0.000 0.318 208 F C 0.124 175.788 175.800 -0.227 0.000 1.135 208 F CA -0.801 57.122 58.000 -0.128 0.000 0.915 208 F CB 1.883 40.961 39.000 0.130 0.000 1.176 208 F HN 0.338 nan 8.300 nan 0.000 0.440 209 R N 2.125 122.748 120.500 0.205 0.000 2.575 209 R HA 0.699 5.039 4.340 0.000 0.000 0.293 209 R C -1.803 174.590 176.300 0.155 0.000 0.983 209 R CA -0.485 55.688 56.100 0.121 0.000 0.887 209 R CB 1.762 32.135 30.300 0.121 0.000 1.184 209 R HN 0.894 nan 8.270 nan 0.000 0.445 210 c N 3.999 122.515 118.600 -0.140 0.000 2.295 210 c HA 0.434 5.004 4.570 0.000 0.000 0.331 210 c C -0.471 173.475 174.090 -0.240 0.000 1.280 210 c CA -0.183 55.841 56.329 -0.509 0.000 1.746 210 c CB 0.884 42.913 42.510 -0.802 0.000 2.328 210 c HN 0.895 nan 8.230 nan 0.000 0.521 211 Q N 4.463 124.175 119.800 -0.147 0.000 2.330 211 Q HA 0.686 5.026 4.340 0.000 0.000 0.269 211 Q C -1.723 174.227 176.000 -0.084 0.000 1.022 211 Q CA -0.460 55.299 55.803 -0.074 0.000 0.796 211 Q CB 1.797 30.545 28.738 0.018 0.000 1.271 211 Q HN 0.677 nan 8.270 nan 0.000 0.450 212 V N 4.027 123.878 119.914 -0.104 0.000 2.407 212 V HA 0.229 4.349 4.120 0.000 0.000 0.291 212 V C -0.576 175.464 176.094 -0.091 0.000 1.018 212 V CA -0.756 61.483 62.300 -0.103 0.000 0.842 212 V CB 1.492 33.228 31.823 -0.145 0.000 0.996 212 V HN 0.780 nan 8.190 nan 0.000 0.426 213 Q N 4.136 123.885 119.800 -0.084 0.000 2.294 213 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 213 Q C -1.268 174.606 176.000 -0.210 0.000 0.955 213 Q CA -0.079 55.617 55.803 -0.179 0.000 0.936 213 Q CB 1.026 29.640 28.738 -0.208 0.000 1.188 213 Q HN 0.603 nan 8.270 nan 0.000 0.420 214 F N 4.861 124.589 119.950 -0.369 0.000 2.427 214 F HA 0.418 4.945 4.527 0.000 0.000 0.346 214 F C -1.616 173.976 175.800 -0.346 0.000 1.120 214 F CA -1.011 56.821 58.000 -0.281 0.000 1.033 214 F CB 0.772 39.673 39.000 -0.165 0.000 1.126 214 F HN 0.542 nan 8.300 nan 0.000 0.462 215 Y N 5.731 125.552 120.300 -0.797 0.000 2.594 215 Y HA 0.507 5.057 4.550 0.000 0.000 0.342 215 Y C 0.718 175.961 175.900 -1.095 0.000 1.010 215 Y CA -0.116 57.575 58.100 -0.681 0.000 1.270 215 Y CB 0.811 39.053 38.460 -0.363 0.000 1.125 215 Y HN 0.761 nan 8.280 nan 0.000 0.513 216 G N 2.089 110.449 108.800 -0.733 0.000 3.194 216 G HA2 0.415 4.375 3.960 0.000 0.000 0.160 216 G HA3 0.415 4.375 3.960 0.000 0.000 0.160 216 G C -0.677 174.321 174.900 0.163 0.000 1.267 216 G CA -0.720 44.236 45.100 -0.241 0.000 0.962 216 G HN 0.194 nan 8.290 nan 0.000 0.612 217 L N 0.754 122.128 121.223 0.252 0.000 2.436 217 L HA 0.418 4.758 4.340 0.000 0.000 0.265 217 L C 1.134 178.052 176.870 0.080 0.000 1.168 217 L CA -0.044 54.917 54.840 0.202 0.000 0.815 217 L CB 1.105 43.195 42.059 0.051 0.000 1.109 217 L HN 0.469 nan 8.230 nan 0.000 0.462 218 S N 0.395 116.146 115.700 0.085 0.000 2.669 218 S HA 0.097 4.567 4.470 0.000 0.000 0.270 218 S C 1.052 175.669 174.600 0.028 0.000 1.225 218 S CA -0.358 57.868 58.200 0.043 0.000 0.991 218 S CB 0.803 64.031 63.200 0.048 0.000 0.987 218 S HN 0.661 nan 8.310 nan 0.000 0.552 219 E N 1.285 121.495 120.200 0.017 0.000 2.274 219 E HA -0.143 4.207 4.350 0.000 0.000 0.194 219 E C 1.638 178.255 176.600 0.029 0.000 0.996 219 E CA 0.682 57.091 56.400 0.015 0.000 0.840 219 E CB -0.246 29.459 29.700 0.009 0.000 0.772 219 E HN 0.753 nan 8.360 nan 0.000 0.491 220 N N 1.076 119.796 118.700 0.033 0.000 2.250 220 N HA -0.112 4.628 4.740 0.000 0.000 0.181 220 N C -0.034 175.509 175.510 0.054 0.000 1.017 220 N CA 0.457 53.529 53.050 0.038 0.000 0.866 220 N CB -0.292 38.213 38.487 0.030 0.000 0.985 220 N HN -0.077 nan 8.380 nan 0.000 0.429 221 D N 2.235 122.675 120.400 0.067 0.000 2.525 221 D HA -0.022 4.618 4.640 0.000 0.000 0.235 221 D C -0.023 176.349 176.300 0.120 0.000 1.137 221 D CA 0.690 54.745 54.000 0.093 0.000 0.868 221 D CB 0.677 41.541 40.800 0.107 0.000 1.180 221 D HN 0.288 nan 8.370 nan 0.000 0.465 222 E N 1.197 121.476 120.200 0.132 0.000 2.313 222 E HA 0.143 4.494 4.350 0.000 0.000 0.276 222 E C -0.366 176.400 176.600 0.277 0.000 1.031 222 E CA -0.227 56.266 56.400 0.155 0.000 0.857 222 E CB 1.565 31.321 29.700 0.092 0.000 1.040 222 E HN 0.488 nan 8.360 nan 0.000 0.408 223 W N 3.990 125.291 121.300 0.001 0.000 2.411 223 W HA 0.073 4.733 4.660 0.000 0.000 0.317 223 W C 0.672 177.187 176.519 -0.007 0.000 1.030 223 W CA -0.541 56.800 57.345 -0.007 0.000 1.239 223 W CB 1.355 30.814 29.460 -0.001 0.000 1.304 223 W HN 0.553 nan 8.180 nan 0.000 0.437 224 T N 0.408 114.692 114.554 -0.450 0.000 2.894 224 T HA -0.073 4.277 4.350 0.000 0.000 0.258 224 T C 1.105 175.467 174.700 -0.562 0.000 1.043 224 T CA 0.483 62.340 62.100 -0.405 0.000 1.141 224 T CB 0.020 68.700 68.868 -0.313 0.000 0.873 224 T HN 0.338 nan 8.240 nan 0.000 0.449 225 Q N 1.537 120.708 119.800 -1.048 0.000 3.067 225 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 225 Q C 0.751 176.535 176.000 -0.361 0.000 1.160 225 Q CA 0.386 55.748 55.803 -0.736 0.000 1.181 225 Q CB 0.096 28.303 28.738 -0.885 0.000 1.354 225 Q HN 0.334 nan 8.270 nan 0.000 0.675 226 D N -0.552 119.783 120.400 -0.109 0.000 2.323 226 D HA 0.005 4.645 4.640 0.000 0.000 0.218 226 D C 0.265 176.659 176.300 0.157 0.000 0.973 226 D CA 0.352 54.367 54.000 0.027 0.000 0.890 226 D CB 0.327 41.139 40.800 0.020 0.000 1.011 226 D HN 0.406 nan 8.370 nan 0.000 0.499 227 R N 0.779 121.418 120.500 0.231 0.000 2.738 227 R HA 0.477 4.817 4.340 0.000 0.000 0.268 227 R C 0.232 176.777 176.300 0.407 0.000 1.062 227 R CA -0.431 55.840 56.100 0.286 0.000 1.158 227 R CB 0.397 30.878 30.300 0.303 0.000 1.046 227 R HN -0.149 nan 8.270 nan 0.000 0.493 228 A N 2.657 125.606 122.820 0.214 0.000 2.561 228 A HA 0.011 4.331 4.320 0.000 0.000 0.234 228 A C 0.094 177.602 177.584 -0.126 0.000 1.055 228 A CA -0.109 51.983 52.037 0.091 0.000 0.756 228 A CB 0.052 19.071 19.000 0.032 0.000 0.986 228 A HN 0.796 nan 8.150 nan 0.000 0.505 229 K N 3.631 123.736 120.400 -0.491 0.000 2.412 229 K HA 0.215 4.535 4.320 0.000 0.000 0.281 229 K C -2.515 173.656 176.600 -0.716 0.000 1.027 229 K CA -1.208 54.279 56.287 -1.333 0.000 0.989 229 K CB 0.399 32.242 32.500 -1.096 0.000 0.935 229 K HN 0.426 nan 8.250 nan 0.000 0.475 230 P HA -0.041 nan 4.420 nan 0.000 0.238 230 P C 0.227 177.514 177.300 -0.022 0.000 1.729 230 P CA -0.222 62.732 63.100 -0.243 0.000 1.055 230 P CB -0.215 31.362 31.700 -0.206 0.000 1.980 231 V N -0.268 119.614 119.914 -0.053 0.000 2.953 231 V HA 0.350 4.470 4.120 0.000 0.000 0.304 231 V C 0.696 176.844 176.094 0.090 0.000 1.073 231 V CA -0.439 61.863 62.300 0.004 0.000 1.064 231 V CB -0.001 31.798 31.823 -0.041 0.000 1.047 231 V HN 0.139 nan 8.190 nan 0.000 0.478 232 T N 4.463 119.019 114.554 0.004 0.000 2.933 232 T HA 0.338 4.688 4.350 0.000 0.000 0.306 232 T C -0.002 174.687 174.700 -0.019 0.000 1.045 232 T CA 0.732 62.788 62.100 -0.074 0.000 1.143 232 T CB -0.317 68.483 68.868 -0.114 0.000 1.003 232 T HN 1.096 nan 8.240 nan 0.000 0.540 233 Q N 1.539 121.334 119.800 -0.009 0.000 2.756 233 Q HA 0.509 4.849 4.340 0.000 0.000 0.295 233 Q C -1.942 174.033 176.000 -0.043 0.000 0.903 233 Q CA -1.125 54.670 55.803 -0.013 0.000 0.768 233 Q CB 0.930 29.687 28.738 0.033 0.000 1.472 233 Q HN 0.325 nan 8.270 nan 0.000 0.416 234 I N 1.876 122.409 120.570 -0.061 0.000 2.354 234 I HA 0.471 4.641 4.170 0.000 0.000 0.292 234 I C -0.612 175.464 176.117 -0.068 0.000 0.989 234 I CA -0.915 60.336 61.300 -0.082 0.000 1.188 234 I CB 1.524 39.459 38.000 -0.109 0.000 1.342 234 I HN 0.510 nan 8.210 nan 0.000 0.457 235 V N 5.767 125.637 119.914 -0.073 0.000 2.448 235 V HA 0.563 4.683 4.120 0.000 0.000 0.295 235 V C 0.160 176.201 176.094 -0.088 0.000 1.025 235 V CA -0.335 61.923 62.300 -0.071 0.000 0.859 235 V CB 1.858 33.639 31.823 -0.070 0.000 0.988 235 V HN 0.832 nan 8.190 nan 0.000 0.431 236 S N 2.279 117.931 115.700 -0.081 0.000 2.634 236 S HA 0.955 5.425 4.470 0.000 0.000 0.296 236 S C -0.455 174.099 174.600 -0.078 0.000 1.104 236 S CA -0.427 57.718 58.200 -0.093 0.000 0.920 236 S CB 2.116 65.260 63.200 -0.092 0.000 1.111 236 S HN 1.145 nan 8.310 nan 0.000 0.493 237 A N 1.603 124.364 122.820 -0.097 0.000 2.486 237 A HA 0.787 5.107 4.320 0.000 0.000 0.300 237 A C -1.061 176.479 177.584 -0.074 0.000 1.048 237 A CA -0.813 51.173 52.037 -0.084 0.000 0.696 237 A CB 1.242 20.162 19.000 -0.134 0.000 1.278 237 A HN 0.814 nan 8.150 nan 0.000 0.405 238 E N 0.521 120.696 120.200 -0.042 0.000 2.433 238 E HA 0.852 5.202 4.350 0.000 0.000 0.273 238 E C -0.677 175.901 176.600 -0.036 0.000 0.950 238 E CA -1.162 55.173 56.400 -0.108 0.000 0.796 238 E CB 2.244 31.795 29.700 -0.249 0.000 1.330 238 E HN 1.381 nan 8.360 nan 0.000 0.455 239 A N 0.770 123.524 122.820 -0.109 0.000 2.547 239 A HA 0.499 4.819 4.320 0.000 0.000 0.297 239 A C -1.789 175.840 177.584 0.075 0.000 1.056 239 A CA -0.783 51.349 52.037 0.158 0.000 0.688 239 A CB 1.177 20.374 19.000 0.328 0.000 1.282 239 A HN 0.573 nan 8.150 nan 0.000 0.400 240 W N 1.187 122.578 121.300 0.151 0.000 2.436 240 W HA 0.532 5.192 4.660 0.000 0.000 0.347 240 W C 0.836 177.257 176.519 -0.163 0.000 1.136 240 W CA -0.065 57.319 57.345 0.065 0.000 1.286 240 W CB 1.888 31.359 29.460 0.019 0.000 1.253 240 W HN 1.094 nan 8.180 nan 0.000 0.617 241 G N 1.849 110.595 108.800 -0.091 0.000 2.491 241 G HA2 0.238 4.198 3.960 0.000 0.000 0.242 241 G HA3 0.238 4.198 3.960 0.000 0.000 0.242 241 G C -0.671 173.838 174.900 -0.652 0.000 1.266 241 G CA -0.435 44.194 45.100 -0.785 0.000 0.844 241 G HN 0.411 nan 8.290 nan 0.000 0.571 242 R N 1.414 121.335 120.500 -0.966 0.000 2.480 242 R HA 0.541 4.881 4.340 0.000 0.000 0.306 242 R C -0.177 175.994 176.300 -0.216 0.000 0.958 242 R CA -0.721 55.184 56.100 -0.324 0.000 0.861 242 R CB 1.348 31.649 30.300 0.001 0.000 1.171 242 R HN 0.602 nan 8.270 nan 0.000 0.445 243 A N 4.431 127.185 122.820 -0.110 0.000 2.404 243 A HA 0.153 4.473 4.320 0.000 0.000 0.273 243 A C -0.040 177.552 177.584 0.013 0.000 1.144 243 A CA -0.603 51.404 52.037 -0.050 0.000 0.806 243 A CB 0.103 19.078 19.000 -0.042 0.000 1.080 243 A HN 0.897 nan 8.150 nan 0.000 0.509 244 D N 0.000 120.430 120.400 0.050 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.042 54.000 0.071 0.000 0.868 244 D CB 0.000 40.844 40.800 0.074 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683