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 1nsa_1_A DATA FIRST_RESID 4 DATA SEQUENCE TTGHSYEKYN NWETIEAWTE QVTSKNPDLI SRSAIGTTFD GDNIYLLKVG DATA SEQUENCE KPGSNKPAIF MDcGFHAREW ISQAFcQWFV RDAVRTYGYE AHMTEFLDNL DATA SEQUENCE DFYVLPVLNI DGYIYTWTKN RMWRKTRSTN AGSScTGTDP NRNFNAGWcT DATA SEQUENCE VGASVNPcNE TYcGSAAESE KETKALADFI RNNLSIKAYL TIHSYSQMIL DATA SEQUENCE YPYSYDYKLP ENDAELNSLA KGAVKELASL YGTSYSYGPG STTIYPAAGG DATA SEQUENCE SDDWAYNQGI KYSFTFELRD KGRFGFVLPE SQIQATCQET MLAVKYVTNY DATA SEQUENCE TLEHL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.005 0.000 1.109 4 T CA 0.000 62.100 62.100 0.000 0.000 1.349 4 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 5 T N 1.440 115.992 114.554 -0.004 0.000 3.023 5 T HA 0.332 4.681 4.350 -0.001 0.000 0.266 5 T C 1.376 176.062 174.700 -0.023 0.000 1.093 5 T CA 1.101 63.197 62.100 -0.007 0.000 1.129 5 T CB -0.276 68.590 68.868 -0.004 0.000 0.899 5 T HN 0.887 nan 8.240 nan 0.000 0.491 6 G N 0.253 109.041 108.800 -0.020 0.000 2.630 6 G HA2 0.300 4.259 3.960 -0.001 0.000 0.223 6 G HA3 0.300 4.259 3.960 -0.001 0.000 0.223 6 G C -0.681 174.193 174.900 -0.043 0.000 1.434 6 G CA -0.715 44.372 45.100 -0.021 0.000 1.057 6 G HN 0.491 nan 8.290 nan 0.000 0.570 7 H N 0.099 119.103 119.070 -0.109 0.000 2.964 7 H HA 0.328 4.884 4.556 -0.001 0.000 0.328 7 H C -0.544 174.678 175.328 -0.177 0.000 1.030 7 H CA 0.856 56.796 56.048 -0.181 0.000 1.445 7 H CB 0.756 30.401 29.762 -0.195 0.000 1.449 7 H HN 0.297 nan 8.280 nan 0.000 0.581 8 S N 3.662 118.962 115.700 -0.666 0.000 2.570 8 S HA 0.232 4.701 4.470 -0.001 0.000 0.286 8 S C -0.011 174.235 174.600 -0.590 0.000 1.099 8 S CA -0.694 57.283 58.200 -0.371 0.000 0.913 8 S CB 0.818 63.924 63.200 -0.156 0.000 1.085 8 S HN 0.599 nan 8.310 nan 0.000 0.480 9 Y N 1.373 121.614 120.300 -0.099 0.000 2.544 9 Y HA 0.251 4.800 4.550 -0.001 0.000 0.286 9 Y C 1.755 177.757 175.900 0.170 0.000 1.141 9 Y CA 0.460 58.584 58.100 0.040 0.000 1.299 9 Y CB 0.302 38.806 38.460 0.074 0.000 1.030 9 Y HN 0.679 nan 8.280 nan 0.000 0.543 10 E N 0.597 120.920 120.200 0.204 0.000 2.499 10 E HA 0.095 4.444 4.350 -0.001 0.000 0.199 10 E C 0.049 176.616 176.600 -0.055 0.000 1.016 10 E CA -0.088 56.388 56.400 0.127 0.000 0.933 10 E CB 0.322 30.119 29.700 0.161 0.000 1.050 10 E HN 0.362 nan 8.360 nan 0.000 0.462 11 K N -0.574 119.752 120.400 -0.125 0.000 2.466 11 K HA 0.327 4.646 4.320 -0.001 0.000 0.260 11 K C -1.298 175.175 176.600 -0.211 0.000 1.011 11 K CA -0.834 55.339 56.287 -0.189 0.000 0.871 11 K CB 1.076 33.518 32.500 -0.096 0.000 1.404 11 K HN -0.254 nan 8.250 nan 0.000 0.450 12 Y N 1.122 121.500 120.300 0.128 0.000 2.336 12 Y HA 0.262 4.811 4.550 -0.001 0.000 0.335 12 Y C -0.045 175.935 175.900 0.134 0.000 1.046 12 Y CA -0.606 57.615 58.100 0.201 0.000 1.198 12 Y CB 0.826 39.529 38.460 0.406 0.000 1.182 12 Y HN 0.476 nan 8.280 nan 0.000 0.502 13 N N 3.037 121.813 118.700 0.127 0.000 2.456 13 N HA 0.126 4.865 4.740 -0.001 0.000 0.288 13 N C -0.374 174.913 175.510 -0.371 0.000 1.059 13 N CA -0.625 52.336 53.050 -0.149 0.000 0.946 13 N CB 1.179 39.524 38.487 -0.236 0.000 1.150 13 N HN 0.722 nan 8.380 nan 0.000 0.479 14 N N 0.143 118.281 118.700 -0.936 0.000 2.294 14 N HA -0.008 4.731 4.740 -0.001 0.000 0.248 14 N C 1.100 176.391 175.510 -0.366 0.000 1.300 14 N CA -0.709 51.563 53.050 -1.297 0.000 0.925 14 N CB 1.074 38.699 38.487 -1.437 0.000 1.188 14 N HN 0.648 nan 8.380 nan 0.000 0.512 15 W N 0.057 121.127 121.300 -0.384 0.000 2.358 15 W HA -0.169 4.491 4.660 -0.001 0.000 0.303 15 W C 1.436 177.931 176.519 -0.039 0.000 1.208 15 W CA 1.524 58.849 57.345 -0.034 0.000 1.274 15 W CB -0.053 29.450 29.460 0.071 0.000 1.138 15 W HN 0.806 nan 8.180 nan 0.000 0.515 16 E N -0.252 119.840 120.200 -0.180 0.000 2.130 16 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 16 E C 1.899 178.319 176.600 -0.299 0.000 0.998 16 E CA 2.445 58.685 56.400 -0.267 0.000 0.806 16 E CB -0.177 29.440 29.700 -0.138 0.000 0.738 16 E HN 0.140 nan 8.360 nan 0.000 0.459 17 T N 0.658 115.065 114.554 -0.245 0.000 2.896 17 T HA -0.019 4.330 4.350 -0.001 0.000 0.263 17 T C 1.905 176.538 174.700 -0.111 0.000 1.050 17 T CA 0.896 62.899 62.100 -0.161 0.000 1.140 17 T CB -0.078 68.694 68.868 -0.160 0.000 0.877 17 T HN 0.178 nan 8.240 nan 0.000 0.457 18 I N 1.148 121.615 120.570 -0.173 0.000 2.315 18 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 18 I C 2.772 178.732 176.117 -0.261 0.000 1.117 18 I CA 1.257 62.501 61.300 -0.094 0.000 1.404 18 I CB -0.328 37.719 38.000 0.078 0.000 1.071 18 I HN 0.307 nan 8.210 nan 0.000 0.419 19 E N 1.542 121.256 120.200 -0.809 0.000 2.072 19 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 19 E C 2.298 178.626 176.600 -0.454 0.000 0.985 19 E CA 1.276 57.151 56.400 -0.876 0.000 0.801 19 E CB 0.012 29.041 29.700 -1.118 0.000 0.750 19 E HN 0.461 nan 8.360 nan 0.000 0.452 20 A N 0.749 123.374 122.820 -0.326 0.000 1.898 20 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 20 A C 1.870 179.350 177.584 -0.172 0.000 1.181 20 A CA 1.309 53.216 52.037 -0.217 0.000 0.620 20 A CB -1.218 17.690 19.000 -0.152 0.000 0.819 20 A HN 0.685 nan 8.150 nan 0.000 0.442 21 W N 1.974 123.080 121.300 -0.323 0.000 2.318 21 W HA -0.292 4.367 4.660 -0.001 0.000 0.313 21 W C 2.469 178.790 176.519 -0.329 0.000 1.221 21 W CA 3.323 60.432 57.345 -0.393 0.000 1.266 21 W CB -0.750 28.392 29.460 -0.529 0.000 1.150 21 W HN 0.414 nan 8.180 nan 0.000 0.496 22 T N -1.979 112.343 114.554 -0.387 0.000 2.881 22 T HA -0.263 4.086 4.350 -0.001 0.000 0.270 22 T C 1.651 175.995 174.700 -0.595 0.000 1.068 22 T CA 1.714 63.414 62.100 -0.667 0.000 1.131 22 T CB -0.486 68.160 68.868 -0.370 0.000 0.871 22 T HN 0.539 nan 8.240 nan 0.000 0.479 23 E N 0.593 120.509 120.200 -0.473 0.000 2.042 23 E HA -0.113 4.236 4.350 -0.001 0.000 0.189 23 E C 2.477 178.880 176.600 -0.329 0.000 0.974 23 E CA 0.524 56.702 56.400 -0.369 0.000 0.806 23 E CB -0.178 29.343 29.700 -0.299 0.000 0.769 23 E HN 0.647 nan 8.360 nan 0.000 0.451 24 Q N 0.315 119.922 119.800 -0.322 0.000 2.096 24 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 24 Q C 2.174 177.982 176.000 -0.319 0.000 0.982 24 Q CA 1.495 57.137 55.803 -0.269 0.000 0.850 24 Q CB 0.027 28.636 28.738 -0.215 0.000 0.901 24 Q HN 0.245 nan 8.270 nan 0.000 0.422 25 V N -0.058 119.546 119.914 -0.516 0.000 2.667 25 V HA -0.176 3.943 4.120 -0.001 0.000 0.252 25 V C 1.730 177.605 176.094 -0.365 0.000 1.065 25 V CA 2.139 64.144 62.300 -0.492 0.000 1.083 25 V CB -0.264 31.050 31.823 -0.849 0.000 0.692 25 V HN 0.498 nan 8.190 nan 0.000 0.468 26 T N -0.390 113.946 114.554 -0.363 0.000 2.896 26 T HA -0.103 4.246 4.350 -0.001 0.000 0.263 26 T C 2.045 176.638 174.700 -0.178 0.000 1.050 26 T CA 1.619 63.570 62.100 -0.248 0.000 1.140 26 T CB -0.178 68.549 68.868 -0.235 0.000 0.877 26 T HN 0.560 nan 8.240 nan 0.000 0.457 27 S N 1.569 117.164 115.700 -0.176 0.000 2.368 27 S HA -0.072 4.398 4.470 -0.001 0.000 0.225 27 S C 1.974 176.506 174.600 -0.112 0.000 1.030 27 S CA 1.041 59.164 58.200 -0.128 0.000 0.999 27 S CB -0.171 62.954 63.200 -0.125 0.000 0.844 27 S HN 0.526 nan 8.310 nan 0.000 0.459 28 K N 0.855 121.177 120.400 -0.129 0.000 2.296 28 K HA 0.096 4.415 4.320 -0.001 0.000 0.200 28 K C -0.238 176.305 176.600 -0.095 0.000 1.048 28 K CA 0.684 56.911 56.287 -0.101 0.000 0.966 28 K CB -0.039 32.403 32.500 -0.096 0.000 0.754 28 K HN 0.282 nan 8.250 nan 0.000 0.466 29 N N 0.174 118.804 118.700 -0.117 0.000 2.703 29 N HA 0.108 4.847 4.740 -0.001 0.000 0.283 29 N C -2.497 172.945 175.510 -0.113 0.000 1.851 29 N CA -1.006 51.978 53.050 -0.110 0.000 0.826 29 N CB 1.448 39.860 38.487 -0.125 0.000 1.239 29 N HN -0.141 nan 8.380 nan 0.000 0.495 30 P HA -0.153 nan 4.420 nan 0.000 0.220 30 P C 0.784 178.037 177.300 -0.078 0.000 1.148 30 P CA 1.170 64.221 63.100 -0.082 0.000 0.803 30 P CB 0.192 31.853 31.700 -0.065 0.000 0.782 31 D N -1.269 119.078 120.400 -0.088 0.000 2.269 31 D HA -0.094 4.545 4.640 -0.001 0.000 0.208 31 D C 1.480 177.702 176.300 -0.130 0.000 0.963 31 D CA 0.903 54.846 54.000 -0.096 0.000 0.864 31 D CB -0.448 40.291 40.800 -0.101 0.000 0.936 31 D HN 0.125 nan 8.370 nan 0.000 0.505 32 L N -0.305 120.827 121.223 -0.152 0.000 2.685 32 L HA 0.397 4.736 4.340 -0.001 0.000 0.235 32 L C 0.411 177.221 176.870 -0.100 0.000 1.070 32 L CA 0.110 54.842 54.840 -0.181 0.000 0.888 32 L CB 0.531 42.438 42.059 -0.254 0.000 1.203 32 L HN -0.072 nan 8.230 nan 0.000 0.499 33 I N -1.041 119.473 120.570 -0.094 0.000 2.509 33 I HA 0.411 4.580 4.170 -0.001 0.000 0.293 33 I C -0.213 175.870 176.117 -0.058 0.000 1.020 33 I CA -0.420 60.836 61.300 -0.074 0.000 1.088 33 I CB 2.101 40.024 38.000 -0.127 0.000 1.267 33 I HN -0.100 nan 8.210 nan 0.000 0.430 34 S N 6.433 122.122 115.700 -0.019 0.000 2.548 34 S HA 0.640 5.109 4.470 -0.001 0.000 0.286 34 S C -1.084 173.525 174.600 0.016 0.000 1.098 34 S CA -0.747 57.455 58.200 0.003 0.000 0.930 34 S CB 2.285 65.513 63.200 0.047 0.000 1.070 34 S HN 0.681 nan 8.310 nan 0.000 0.480 35 R N 2.492 122.998 120.500 0.010 0.000 2.575 35 R HA 0.646 4.985 4.340 -0.001 0.000 0.293 35 R C -1.297 175.061 176.300 0.097 0.000 0.983 35 R CA -0.287 55.827 56.100 0.023 0.000 0.887 35 R CB 1.826 32.076 30.300 -0.084 0.000 1.184 35 R HN 0.738 nan 8.270 nan 0.000 0.445 36 S N 1.034 116.827 115.700 0.156 0.000 2.709 36 S HA 0.785 5.254 4.470 -0.001 0.000 0.302 36 S C -1.233 173.514 174.600 0.244 0.000 1.127 36 S CA -0.659 57.646 58.200 0.174 0.000 0.905 36 S CB 1.898 65.165 63.200 0.112 0.000 1.151 36 S HN 0.696 nan 8.310 nan 0.000 0.510 37 A N 1.450 124.347 122.820 0.128 0.000 2.310 37 A HA 0.563 4.882 4.320 -0.001 0.000 0.304 37 A C 0.458 178.028 177.584 -0.023 0.000 1.231 37 A CA -0.694 51.312 52.037 -0.051 0.000 0.799 37 A CB -0.389 18.519 19.000 -0.153 0.000 1.162 37 A HN 0.874 nan 8.150 nan 0.000 0.486 38 I N 0.192 120.739 120.570 -0.039 0.000 3.735 38 I HA 0.555 4.724 4.170 -0.001 0.000 0.310 38 I C 0.654 176.776 176.117 0.009 0.000 1.270 38 I CA 0.415 61.718 61.300 0.006 0.000 1.207 38 I CB -0.132 37.848 38.000 -0.033 0.000 1.013 38 I HN 0.674 nan 8.210 nan 0.000 0.452 39 G N 0.002 108.781 108.800 -0.036 0.000 2.352 39 G HA2 0.237 4.196 3.960 -0.001 0.000 0.283 39 G HA3 0.237 4.196 3.960 -0.001 0.000 0.283 39 G C -1.275 173.580 174.900 -0.075 0.000 1.308 39 G CA -0.230 44.848 45.100 -0.038 0.000 0.892 39 G HN 0.057 nan 8.290 nan 0.000 0.504 40 T N -0.127 114.389 114.554 -0.064 0.000 2.887 40 T HA 0.721 5.070 4.350 -0.001 0.000 0.288 40 T C 0.926 175.587 174.700 -0.065 0.000 1.021 40 T CA 0.644 62.698 62.100 -0.075 0.000 1.000 40 T CB 1.114 69.942 68.868 -0.067 0.000 1.034 40 T HN 1.432 nan 8.240 nan 0.000 0.467 41 T N 1.579 116.092 114.554 -0.068 0.000 2.732 41 T HA 0.273 4.622 4.350 -0.001 0.000 0.287 41 T C 1.302 175.997 174.700 -0.008 0.000 0.993 41 T CA -0.441 61.639 62.100 -0.035 0.000 0.966 41 T CB 0.115 68.954 68.868 -0.049 0.000 1.047 41 T HN 0.487 nan 8.240 nan 0.000 0.527 42 F N 1.196 121.109 119.950 -0.061 0.000 2.043 42 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 42 F C 1.929 177.707 175.800 -0.036 0.000 1.118 42 F CA 2.214 60.187 58.000 -0.045 0.000 1.202 42 F CB -0.561 38.417 39.000 -0.037 0.000 0.965 42 F HN 0.551 nan 8.300 nan 0.000 0.482 43 D N -0.108 120.276 120.400 -0.026 0.000 2.378 43 D HA 0.109 4.748 4.640 -0.001 0.000 0.227 43 D C 1.778 178.014 176.300 -0.106 0.000 1.012 43 D CA 1.131 55.078 54.000 -0.089 0.000 0.905 43 D CB -0.496 40.326 40.800 0.037 0.000 0.895 43 D HN 0.557 nan 8.370 nan 0.000 0.532 44 G N 1.028 109.758 108.800 -0.115 0.000 2.141 44 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 44 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 44 G C -0.108 174.773 174.900 -0.031 0.000 0.982 44 G CA -0.216 44.834 45.100 -0.083 0.000 0.662 44 G HN 0.227 nan 8.290 nan 0.000 0.527 45 D N 0.300 120.686 120.400 -0.024 0.000 2.362 45 D HA 0.190 4.829 4.640 -0.001 0.000 0.242 45 D C 0.627 176.908 176.300 -0.032 0.000 1.132 45 D CA 0.019 54.029 54.000 0.016 0.000 0.907 45 D CB 0.445 41.213 40.800 -0.053 0.000 1.195 45 D HN 0.394 nan 8.370 nan 0.000 0.429 46 N N 0.642 119.345 118.700 0.005 0.000 2.472 46 N HA 0.218 4.957 4.740 -0.001 0.000 0.277 46 N C -0.285 175.027 175.510 -0.331 0.000 1.081 46 N CA -0.461 52.455 53.050 -0.224 0.000 0.973 46 N CB 1.010 39.234 38.487 -0.438 0.000 1.105 46 N HN 0.219 nan 8.380 nan 0.000 0.470 47 I N 3.982 124.373 120.570 -0.298 0.000 2.269 47 I HA 0.113 4.283 4.170 -0.001 0.000 0.293 47 I C -0.569 175.442 176.117 -0.177 0.000 1.106 47 I CA -0.417 60.775 61.300 -0.180 0.000 1.248 47 I CB -0.351 37.596 38.000 -0.089 0.000 1.444 47 I HN 0.351 nan 8.210 nan 0.000 0.497 48 Y N 6.001 126.425 120.300 0.207 0.000 2.319 48 Y HA 0.393 4.943 4.550 -0.001 0.000 0.328 48 Y C -0.005 175.955 175.900 0.101 0.000 1.133 48 Y CA -0.441 57.752 58.100 0.156 0.000 1.265 48 Y CB 0.866 39.445 38.460 0.199 0.000 1.218 48 Y HN 0.416 nan 8.280 nan 0.000 0.508 49 L N 4.585 125.931 121.223 0.205 0.000 2.362 49 L HA 0.603 4.942 4.340 -0.001 0.000 0.275 49 L C -1.499 175.430 176.870 0.097 0.000 0.998 49 L CA -0.657 54.222 54.840 0.066 0.000 0.820 49 L CB 1.258 43.231 42.059 -0.143 0.000 1.270 49 L HN 0.531 nan 8.230 nan 0.000 0.415 50 L N 4.701 125.981 121.223 0.096 0.000 2.307 50 L HA 0.551 4.890 4.340 -0.001 0.000 0.284 50 L C -0.325 176.642 176.870 0.161 0.000 1.023 50 L CA -0.633 54.259 54.840 0.087 0.000 0.810 50 L CB 1.548 43.635 42.059 0.047 0.000 1.231 50 L HN 0.596 nan 8.230 nan 0.000 0.423 51 K N 3.455 123.959 120.400 0.174 0.000 2.367 51 K HA 0.521 4.840 4.320 -0.001 0.000 0.263 51 K C -1.557 175.117 176.600 0.124 0.000 1.000 51 K CA -0.496 55.927 56.287 0.226 0.000 0.891 51 K CB 1.559 34.242 32.500 0.306 0.000 1.117 51 K HN 0.379 nan 8.250 nan 0.000 0.443 52 V N 3.371 123.373 119.914 0.148 0.000 2.347 52 V HA 0.760 4.879 4.120 -0.001 0.000 0.280 52 V C 0.236 176.445 176.094 0.193 0.000 1.021 52 V CA -0.202 62.192 62.300 0.156 0.000 0.847 52 V CB 0.949 32.914 31.823 0.237 0.000 0.990 52 V HN 1.006 nan 8.190 nan 0.000 0.444 53 G N 3.857 112.713 108.800 0.094 0.000 2.376 53 G HA2 0.238 4.197 3.960 -0.001 0.000 0.302 53 G HA3 0.238 4.197 3.960 -0.001 0.000 0.302 53 G C -1.387 173.513 174.900 -0.000 0.000 1.586 53 G CA -0.973 44.181 45.100 0.089 0.000 0.907 53 G HN 0.326 nan 8.290 nan 0.000 0.655 54 K N 1.535 121.933 120.400 -0.002 0.000 2.382 54 K HA 0.278 4.598 4.320 -0.001 0.000 0.286 54 K C -2.200 174.408 176.600 0.014 0.000 1.062 54 K CA -1.351 54.924 56.287 -0.021 0.000 1.000 54 K CB 0.868 33.401 32.500 0.055 0.000 0.954 54 K HN 0.175 nan 8.250 nan 0.000 0.470 55 P HA 0.083 nan 4.420 nan 0.000 0.267 55 P C -0.290 177.025 177.300 0.025 0.000 1.209 55 P CA -0.010 63.101 63.100 0.019 0.000 0.763 55 P CB 0.837 32.545 31.700 0.014 0.000 0.816 56 G N 1.134 109.952 108.800 0.031 0.000 2.704 56 G HA2 0.413 4.373 3.960 -0.001 0.000 0.293 56 G HA3 0.413 4.373 3.960 -0.001 0.000 0.293 56 G C -1.031 173.887 174.900 0.031 0.000 1.421 56 G CA -0.517 44.600 45.100 0.030 0.000 0.870 56 G HN 0.386 nan 8.290 nan 0.000 0.492 57 S N -0.035 115.681 115.700 0.027 0.000 2.533 57 S HA 0.122 4.592 4.470 -0.001 0.000 0.282 57 S C 1.035 175.651 174.600 0.026 0.000 1.304 57 S CA 0.551 58.767 58.200 0.026 0.000 1.063 57 S CB -0.187 63.025 63.200 0.021 0.000 0.881 57 S HN 1.081 nan 8.310 nan 0.000 0.493 58 N N 2.290 121.007 118.700 0.029 0.000 2.725 58 N HA -0.162 4.577 4.740 -0.001 0.000 0.251 58 N C -1.014 174.511 175.510 0.025 0.000 1.031 58 N CA 0.817 53.883 53.050 0.028 0.000 0.720 58 N CB -0.766 37.734 38.487 0.021 0.000 0.930 58 N HN 0.644 nan 8.380 nan 0.000 0.543 59 K N 0.781 121.196 120.400 0.025 0.000 2.205 59 K HA 0.306 4.626 4.320 -0.001 0.000 0.279 59 K C -2.118 174.486 176.600 0.007 0.000 1.027 59 K CA -1.419 54.875 56.287 0.012 0.000 0.932 59 K CB 0.772 33.273 32.500 0.002 0.000 1.032 59 K HN 0.155 nan 8.250 nan 0.000 0.466 60 P HA 0.087 nan 4.420 nan 0.000 0.272 60 P C -1.182 176.083 177.300 -0.059 0.000 1.223 60 P CA -0.311 62.786 63.100 -0.005 0.000 0.784 60 P CB 0.943 32.645 31.700 0.002 0.000 0.923 61 A N 2.635 125.441 122.820 -0.023 0.000 2.384 61 A HA 0.764 5.084 4.320 -0.001 0.000 0.312 61 A C -0.564 177.007 177.584 -0.022 0.000 1.113 61 A CA -0.922 51.058 52.037 -0.095 0.000 0.779 61 A CB 1.007 19.976 19.000 -0.053 0.000 1.307 61 A HN 0.494 nan 8.150 nan 0.000 0.436 62 I N 1.114 121.609 120.570 -0.124 0.000 2.418 62 I HA 0.288 4.458 4.170 -0.001 0.000 0.287 62 I C -1.275 174.983 176.117 0.234 0.000 1.008 62 I CA -0.202 61.118 61.300 0.033 0.000 1.104 62 I CB 1.544 39.461 38.000 -0.139 0.000 1.264 62 I HN 0.655 nan 8.210 nan 0.000 0.438 63 F N 7.987 128.113 119.950 0.292 0.000 2.405 63 F HA 0.563 5.089 4.527 -0.001 0.000 0.355 63 F C -0.212 175.693 175.800 0.176 0.000 1.121 63 F CA -0.367 57.867 58.000 0.389 0.000 1.112 63 F CB 1.093 40.417 39.000 0.540 0.000 1.126 63 F HN 0.375 nan 8.300 nan 0.000 0.481 64 M N 6.823 126.323 119.600 -0.166 0.000 2.263 64 M HA 0.316 4.796 4.480 -0.001 0.000 0.295 64 M C -1.971 174.217 176.300 -0.187 0.000 1.028 64 M CA -0.551 54.669 55.300 -0.133 0.000 0.921 64 M CB 1.367 33.854 32.600 -0.187 0.000 1.601 64 M HN 0.697 nan 8.290 nan 0.000 0.440 65 D N 3.321 123.740 120.400 0.031 0.000 2.340 65 D HA 0.683 5.322 4.640 -0.001 0.000 0.240 65 D C -1.208 175.187 176.300 0.158 0.000 1.001 65 D CA -0.514 53.585 54.000 0.166 0.000 0.888 65 D CB 1.769 42.864 40.800 0.491 0.000 1.310 65 D HN 0.566 nan 8.370 nan 0.000 0.474 66 c N -0.177 118.534 118.600 0.186 0.000 2.822 66 c HA 0.890 5.460 4.570 -0.001 0.000 0.341 66 c C 1.175 175.367 174.090 0.171 0.000 1.301 66 c CA -0.050 56.375 56.329 0.160 0.000 1.706 66 c CB 0.882 43.489 42.510 0.163 0.000 2.178 66 c HN 1.091 nan 8.230 nan 0.000 0.481 67 G N 0.578 109.438 108.800 0.100 0.000 2.356 67 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.296 67 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.296 67 G C 0.194 175.164 174.900 0.116 0.000 1.022 67 G CA 0.409 45.553 45.100 0.072 0.000 0.961 67 G HN 0.623 nan 8.290 nan 0.000 0.510 68 F N 0.042 119.890 119.950 -0.171 0.000 2.113 68 F HA 0.128 4.654 4.527 -0.001 0.000 0.297 68 F C 1.945 177.594 175.800 -0.251 0.000 1.103 68 F CA 1.285 59.159 58.000 -0.210 0.000 1.248 68 F CB -0.102 38.667 39.000 -0.385 0.000 0.999 68 F HN 0.456 nan 8.300 nan 0.000 0.475 69 H N -1.304 117.912 119.070 0.244 0.000 2.556 69 H HA 0.445 5.000 4.556 -0.001 0.000 0.310 69 H C 1.047 176.499 175.328 0.208 0.000 1.057 69 H CA -0.145 56.020 56.048 0.194 0.000 1.264 69 H CB 1.433 31.309 29.762 0.190 0.000 1.404 69 H HN 0.131 nan 8.280 nan 0.000 0.462 70 A N 4.125 127.161 122.820 0.360 0.000 1.915 70 A HA -0.289 4.030 4.320 -0.001 0.000 0.220 70 A C 2.187 180.097 177.584 0.543 0.000 1.198 70 A CA 2.077 54.404 52.037 0.483 0.000 0.647 70 A CB -0.431 18.904 19.000 0.559 0.000 0.825 70 A HN 0.898 nan 8.150 nan 0.000 0.456 71 R N 0.002 120.665 120.500 0.270 0.000 2.323 71 R HA 0.073 4.413 4.340 -0.001 0.000 0.198 71 R C -0.089 176.276 176.300 0.108 0.000 0.988 71 R CA 0.896 57.029 56.100 0.056 0.000 1.041 71 R CB -0.271 29.862 30.300 -0.278 0.000 0.926 71 R HN 0.526 nan 8.270 nan 0.000 0.476 72 E N 0.858 121.259 120.200 0.335 0.000 2.325 72 E HA -0.005 4.344 4.350 -0.001 0.000 0.295 72 E C -0.236 176.639 176.600 0.459 0.000 1.461 72 E CA -0.528 56.136 56.400 0.440 0.000 1.698 72 E CB 0.022 29.983 29.700 0.435 0.000 1.496 72 E HN 0.359 nan 8.360 nan 0.000 0.474 73 W N 0.276 121.659 121.300 0.139 0.000 2.350 73 W HA -0.174 4.485 4.660 -0.001 0.000 0.289 73 W C 1.819 178.440 176.519 0.169 0.000 1.215 73 W CA 0.197 57.577 57.345 0.058 0.000 1.236 73 W CB -0.476 28.765 29.460 -0.366 0.000 1.130 73 W HN 0.391 nan 8.180 nan 0.000 0.541 74 I N 0.127 120.970 120.570 0.455 0.000 2.454 74 I HA -0.258 3.911 4.170 -0.001 0.000 0.254 74 I C 2.660 179.009 176.117 0.387 0.000 1.156 74 I CA 1.838 63.419 61.300 0.470 0.000 1.433 74 I CB -1.031 37.188 38.000 0.365 0.000 1.082 74 I HN -0.108 nan 8.210 nan 0.000 0.432 75 S N -0.111 115.792 115.700 0.339 0.000 2.351 75 S HA -0.303 4.166 4.470 -0.001 0.000 0.220 75 S C 2.051 176.812 174.600 0.269 0.000 1.035 75 S CA 1.913 60.285 58.200 0.287 0.000 1.031 75 S CB -0.344 62.989 63.200 0.221 0.000 0.928 75 S HN 0.577 nan 8.310 nan 0.000 0.433 76 Q N 0.959 120.873 119.800 0.190 0.000 2.077 76 Q HA -0.022 4.317 4.340 -0.001 0.000 0.206 76 Q C 2.490 178.588 176.000 0.163 0.000 0.989 76 Q CA 1.985 57.839 55.803 0.084 0.000 0.853 76 Q CB -0.744 27.905 28.738 -0.149 0.000 0.907 76 Q HN 0.702 nan 8.270 nan 0.000 0.418 77 A N -0.389 122.596 122.820 0.274 0.000 1.978 77 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 77 A C 1.905 179.664 177.584 0.291 0.000 1.170 77 A CA 1.328 53.535 52.037 0.283 0.000 0.636 77 A CB -0.791 18.418 19.000 0.349 0.000 0.810 77 A HN 0.465 nan 8.150 nan 0.000 0.448 78 F N 0.270 120.340 119.950 0.200 0.000 2.113 78 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 78 F C 2.469 178.431 175.800 0.270 0.000 1.103 78 F CA 1.480 59.605 58.000 0.208 0.000 1.248 78 F CB -0.781 38.299 39.000 0.134 0.000 0.999 78 F HN 0.282 nan 8.300 nan 0.000 0.475 79 c N 0.413 119.042 118.600 0.048 0.000 2.410 79 c HA -0.192 4.377 4.570 -0.001 0.000 0.281 79 c C 2.697 176.859 174.090 0.121 0.000 1.318 79 c CA 1.255 57.599 56.329 0.024 0.000 1.776 79 c CB -1.348 41.243 42.510 0.134 0.000 1.942 79 c HN 0.576 nan 8.230 nan 0.000 0.508 80 Q N -1.419 118.436 119.800 0.092 0.000 2.062 80 Q HA -0.157 4.182 4.340 -0.001 0.000 0.196 80 Q C 2.298 178.495 176.000 0.329 0.000 0.967 80 Q CA 1.237 57.079 55.803 0.065 0.000 0.832 80 Q CB -0.279 28.306 28.738 -0.255 0.000 0.899 80 Q HN 0.827 nan 8.270 nan 0.000 0.442 81 W N 0.728 122.044 121.300 0.027 0.000 2.335 81 W HA -0.274 4.385 4.660 -0.001 0.000 0.311 81 W C 1.887 178.264 176.519 -0.237 0.000 1.213 81 W CA 1.353 58.622 57.345 -0.127 0.000 1.274 81 W CB -0.398 28.988 29.460 -0.124 0.000 1.148 81 W HN 0.164 nan 8.180 nan 0.000 0.498 82 F N 1.138 120.950 119.950 -0.231 0.000 2.091 82 F HA -0.297 4.229 4.527 -0.001 0.000 0.299 82 F C 2.163 177.844 175.800 -0.198 0.000 1.103 82 F CA 2.698 60.516 58.000 -0.303 0.000 1.228 82 F CB -0.896 37.832 39.000 -0.454 0.000 0.984 82 F HN -0.313 nan 8.300 nan 0.000 0.477 83 V N 0.867 120.822 119.914 0.067 0.000 2.515 83 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 83 V C 2.532 178.561 176.094 -0.109 0.000 1.058 83 V CA 2.079 64.423 62.300 0.072 0.000 1.064 83 V CB -0.817 31.248 31.823 0.404 0.000 0.675 83 V HN 0.347 nan 8.190 nan 0.000 0.461 84 R N 0.137 120.483 120.500 -0.256 0.000 2.075 84 R HA -0.177 4.162 4.340 -0.001 0.000 0.232 84 R C 1.999 177.975 176.300 -0.540 0.000 1.126 84 R CA 2.064 57.828 56.100 -0.560 0.000 0.963 84 R CB -0.257 29.221 30.300 -1.371 0.000 0.858 84 R HN 0.487 nan 8.270 nan 0.000 0.435 85 D N 0.003 120.038 120.400 -0.608 0.000 2.117 85 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 85 D C 1.734 177.801 176.300 -0.389 0.000 0.982 85 D CA 1.526 55.237 54.000 -0.481 0.000 0.828 85 D CB -0.043 40.505 40.800 -0.419 0.000 0.967 85 D HN 0.380 nan 8.370 nan 0.000 0.464 86 A N 0.169 122.682 122.820 -0.512 0.000 1.940 86 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 86 A C 2.374 179.855 177.584 -0.171 0.000 1.176 86 A CA 2.101 53.897 52.037 -0.401 0.000 0.631 86 A CB -0.878 17.824 19.000 -0.498 0.000 0.814 86 A HN 0.270 nan 8.150 nan 0.000 0.446 87 V N -2.963 116.841 119.914 -0.183 0.000 2.535 87 V HA -0.032 4.087 4.120 -0.001 0.000 0.246 87 V C 2.137 178.198 176.094 -0.054 0.000 1.045 87 V CA 1.604 63.845 62.300 -0.098 0.000 1.058 87 V CB -0.864 30.895 31.823 -0.107 0.000 0.689 87 V HN 0.451 nan 8.190 nan 0.000 0.461 88 R N 1.237 121.654 120.500 -0.139 0.000 2.152 88 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 88 R C 2.061 178.311 176.300 -0.083 0.000 1.117 88 R CA 1.891 57.903 56.100 -0.148 0.000 0.981 88 R CB -0.319 29.833 30.300 -0.246 0.000 0.870 88 R HN 0.813 nan 8.270 nan 0.000 0.451 89 T N -4.660 109.887 114.554 -0.011 0.000 3.043 89 T HA 0.061 4.410 4.350 -0.001 0.000 0.272 89 T C 0.096 174.878 174.700 0.137 0.000 0.990 89 T CA -0.526 61.601 62.100 0.046 0.000 0.897 89 T CB -0.113 68.736 68.868 -0.033 0.000 1.111 89 T HN 0.073 nan 8.240 nan 0.000 0.529 90 Y N 2.729 123.060 120.300 0.052 0.000 2.729 90 Y HA 0.358 4.907 4.550 -0.001 0.000 0.331 90 Y C 1.538 177.472 175.900 0.058 0.000 1.208 90 Y CA 1.210 59.334 58.100 0.040 0.000 1.521 90 Y CB -0.174 38.290 38.460 0.007 0.000 1.233 90 Y HN 0.469 nan 8.280 nan 0.000 0.539 91 G N 3.777 112.158 108.800 -0.698 0.000 2.179 91 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.260 91 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.260 91 G C 0.197 174.693 174.900 -0.672 0.000 0.977 91 G CA 0.861 45.588 45.100 -0.622 0.000 0.641 91 G HN 0.721 nan 8.290 nan 0.000 0.533 92 Y N 0.070 120.257 120.300 -0.187 0.000 2.701 92 Y HA 0.365 4.915 4.550 -0.001 0.000 0.275 92 Y C 1.343 177.160 175.900 -0.137 0.000 1.133 92 Y CA 0.082 58.103 58.100 -0.132 0.000 1.241 92 Y CB 0.330 38.736 38.460 -0.089 0.000 1.389 92 Y HN 0.293 nan 8.280 nan 0.000 0.486 93 E N 1.232 121.445 120.200 0.022 0.000 2.115 93 E HA 0.404 4.753 4.350 -0.001 0.000 0.282 93 E C 0.693 177.201 176.600 -0.153 0.000 0.987 93 E CA 0.141 56.512 56.400 -0.048 0.000 0.797 93 E CB 1.796 31.483 29.700 -0.022 0.000 1.086 93 E HN 0.308 nan 8.360 nan 0.000 0.397 94 A N 4.181 126.889 122.820 -0.188 0.000 1.909 94 A HA -0.298 4.021 4.320 -0.001 0.000 0.221 94 A C 1.642 178.960 177.584 -0.443 0.000 1.223 94 A CA 1.806 53.654 52.037 -0.316 0.000 0.658 94 A CB -0.574 18.226 19.000 -0.332 0.000 0.831 94 A HN 0.706 nan 8.150 nan 0.000 0.462 95 H N -2.811 116.060 119.070 -0.333 0.000 2.370 95 H HA 0.027 4.582 4.556 -0.001 0.000 0.304 95 H C 2.139 176.836 175.328 -1.052 0.000 1.055 95 H CA 1.722 57.381 56.048 -0.649 0.000 1.373 95 H CB -0.401 29.003 29.762 -0.597 0.000 1.423 95 H HN 0.512 nan 8.280 nan 0.000 0.533 96 M N 0.876 120.187 119.600 -0.482 0.000 2.073 96 M HA -0.156 4.323 4.480 -0.001 0.000 0.258 96 M C 2.108 178.356 176.300 -0.086 0.000 1.070 96 M CA 1.733 56.899 55.300 -0.225 0.000 1.103 96 M CB -0.659 31.911 32.600 -0.049 0.000 1.321 96 M HN 0.077 nan 8.290 nan 0.000 0.405 97 T N -0.241 114.208 114.554 -0.176 0.000 2.759 97 T HA -0.203 4.146 4.350 -0.001 0.000 0.269 97 T C 1.756 176.400 174.700 -0.092 0.000 1.042 97 T CA 1.758 63.711 62.100 -0.246 0.000 1.140 97 T CB -0.383 68.189 68.868 -0.494 0.000 0.864 97 T HN 0.589 nan 8.240 nan 0.000 0.455 98 E N -0.197 119.914 120.200 -0.148 0.000 2.072 98 E HA -0.091 4.259 4.350 -0.001 0.000 0.190 98 E C 1.751 178.455 176.600 0.173 0.000 0.982 98 E CA 0.650 57.029 56.400 -0.035 0.000 0.803 98 E CB -0.072 29.562 29.700 -0.110 0.000 0.755 98 E HN 0.370 nan 8.360 nan 0.000 0.453 99 F N 1.289 121.343 119.950 0.174 0.000 2.043 99 F HA -0.208 4.318 4.527 -0.001 0.000 0.297 99 F C 2.325 178.285 175.800 0.266 0.000 1.121 99 F CA 1.017 59.165 58.000 0.246 0.000 1.199 99 F CB -1.097 38.149 39.000 0.410 0.000 0.968 99 F HN 0.073 nan 8.300 nan 0.000 0.478 100 L N -0.717 120.816 121.223 0.516 0.000 2.275 100 L HA -0.179 4.160 4.340 -0.001 0.000 0.215 100 L C 2.052 179.094 176.870 0.288 0.000 1.119 100 L CA 1.030 56.119 54.840 0.416 0.000 0.790 100 L CB -0.577 41.721 42.059 0.397 0.000 0.919 100 L HN 0.153 nan 8.230 nan 0.000 0.443 101 D N 0.040 120.604 120.400 0.273 0.000 2.162 101 D HA -0.111 4.528 4.640 -0.001 0.000 0.203 101 D C 1.626 178.001 176.300 0.124 0.000 0.967 101 D CA 1.141 55.249 54.000 0.180 0.000 0.840 101 D CB 0.127 41.009 40.800 0.136 0.000 0.972 101 D HN 0.464 nan 8.370 nan 0.000 0.482 102 N N -0.592 118.193 118.700 0.141 0.000 2.336 102 N HA 0.087 4.827 4.740 -0.001 0.000 0.177 102 N C 0.282 175.819 175.510 0.046 0.000 1.018 102 N CA 0.241 53.347 53.050 0.094 0.000 0.878 102 N CB 0.703 39.260 38.487 0.116 0.000 0.997 102 N HN -0.012 nan 8.380 nan 0.000 0.433 103 L N 0.207 121.450 121.223 0.033 0.000 2.313 103 L HA 0.393 4.732 4.340 -0.001 0.000 0.268 103 L C -0.715 176.084 176.870 -0.118 0.000 1.010 103 L CA -0.973 53.797 54.840 -0.117 0.000 0.814 103 L CB 1.527 43.378 42.059 -0.346 0.000 1.304 103 L HN -0.017 nan 8.230 nan 0.000 0.441 104 D N 0.321 120.589 120.400 -0.221 0.000 2.217 104 D HA 0.422 5.061 4.640 -0.001 0.000 0.248 104 D C -1.124 174.895 176.300 -0.469 0.000 1.008 104 D CA -0.076 53.776 54.000 -0.247 0.000 0.914 104 D CB 2.051 42.672 40.800 -0.298 0.000 1.182 104 D HN 0.067 nan 8.370 nan 0.000 0.451 105 F N 1.199 121.067 119.950 -0.138 0.000 2.411 105 F HA 0.237 4.763 4.527 -0.001 0.000 0.352 105 F C -0.118 175.585 175.800 -0.162 0.000 1.123 105 F CA -0.812 57.135 58.000 -0.088 0.000 1.044 105 F CB 0.841 39.919 39.000 0.130 0.000 1.135 105 F HN 0.129 nan 8.300 nan 0.000 0.461 106 Y N 3.025 123.421 120.300 0.159 0.000 2.383 106 Y HA 0.489 5.038 4.550 -0.001 0.000 0.344 106 Y C -0.144 175.610 175.900 -0.244 0.000 0.986 106 Y CA -1.131 56.962 58.100 -0.011 0.000 1.175 106 Y CB 0.905 39.365 38.460 -0.000 0.000 1.152 106 Y HN 0.175 nan 8.280 nan 0.000 0.511 107 V N 6.099 126.022 119.914 0.016 0.000 2.378 107 V HA 0.299 4.418 4.120 -0.001 0.000 0.288 107 V C -0.349 175.726 176.094 -0.030 0.000 1.016 107 V CA -0.955 61.313 62.300 -0.053 0.000 0.840 107 V CB 1.800 33.671 31.823 0.080 0.000 0.994 107 V HN 0.622 nan 8.190 nan 0.000 0.431 108 L N 8.435 129.606 121.223 -0.088 0.000 2.297 108 L HA 0.439 4.778 4.340 -0.001 0.000 0.277 108 L C -1.340 175.622 176.870 0.152 0.000 1.040 108 L CA -1.768 53.106 54.840 0.056 0.000 0.867 108 L CB 2.139 44.248 42.059 0.083 0.000 1.244 108 L HN 0.438 nan 8.230 nan 0.000 0.433 109 P HA -0.050 nan 4.420 nan 0.000 0.225 109 P C -0.033 177.383 177.300 0.195 0.000 1.156 109 P CA 0.708 63.956 63.100 0.247 0.000 0.787 109 P CB 0.450 32.380 31.700 0.382 0.000 0.802 110 V N 0.819 120.848 119.914 0.192 0.000 2.498 110 V HA 0.112 4.232 4.120 -0.001 0.000 0.283 110 V C 1.073 177.183 176.094 0.026 0.000 1.015 110 V CA -0.380 61.957 62.300 0.061 0.000 0.867 110 V CB 1.589 33.392 31.823 -0.033 0.000 1.025 110 V HN -0.150 nan 8.190 nan 0.000 0.441 111 L N 3.846 125.104 121.223 0.059 0.000 2.023 111 L HA 0.189 4.528 4.340 -0.001 0.000 0.205 111 L C 1.358 178.155 176.870 -0.121 0.000 1.073 111 L CA 1.823 56.649 54.840 -0.022 0.000 0.745 111 L CB -0.042 41.939 42.059 -0.130 0.000 0.900 111 L HN 0.753 nan 8.230 nan 0.000 0.435 112 N N 0.009 118.648 118.700 -0.102 0.000 2.918 112 N HA 0.089 4.828 4.740 -0.001 0.000 0.247 112 N C 0.960 176.457 175.510 -0.022 0.000 1.117 112 N CA -0.135 52.878 53.050 -0.063 0.000 1.005 112 N CB 0.270 38.752 38.487 -0.007 0.000 1.297 112 N HN 0.342 nan 8.380 nan 0.000 0.513 113 I N 1.347 121.819 120.570 -0.164 0.000 2.252 113 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 113 I C 1.417 177.471 176.117 -0.105 0.000 1.102 113 I CA 0.847 61.958 61.300 -0.316 0.000 1.385 113 I CB -0.026 37.537 38.000 -0.729 0.000 1.064 113 I HN 0.412 nan 8.210 nan 0.000 0.414 114 D N 0.963 121.340 120.400 -0.038 0.000 2.144 114 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 114 D C 2.218 178.598 176.300 0.134 0.000 0.984 114 D CA 1.570 55.596 54.000 0.043 0.000 0.834 114 D CB -0.572 40.269 40.800 0.070 0.000 0.955 114 D HN 0.397 nan 8.370 nan 0.000 0.465 115 G N -0.429 108.499 108.800 0.214 0.000 2.408 115 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 115 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 115 G C 1.554 176.741 174.900 0.478 0.000 1.150 115 G CA 0.311 45.652 45.100 0.402 0.000 0.776 115 G HN 0.231 nan 8.290 nan 0.000 0.542 116 Y N 1.299 121.753 120.300 0.256 0.000 2.181 116 Y HA 0.011 4.560 4.550 -0.001 0.000 0.288 116 Y C 2.492 178.631 175.900 0.399 0.000 1.146 116 Y CA 0.833 59.119 58.100 0.309 0.000 1.164 116 Y CB -0.199 38.355 38.460 0.157 0.000 0.982 116 Y HN 0.186 nan 8.280 nan 0.000 0.515 117 I N -1.430 119.252 120.570 0.186 0.000 2.439 117 I HA -0.303 3.866 4.170 -0.001 0.000 0.251 117 I C 1.982 178.219 176.117 0.200 0.000 1.139 117 I CA 1.228 62.605 61.300 0.130 0.000 1.438 117 I CB -0.507 37.563 38.000 0.117 0.000 1.085 117 I HN 0.170 nan 8.210 nan 0.000 0.427 118 Y N 1.837 122.183 120.300 0.077 0.000 2.224 118 Y HA -0.298 4.251 4.550 -0.001 0.000 0.289 118 Y C 2.909 178.864 175.900 0.093 0.000 1.146 118 Y CA 2.067 60.169 58.100 0.003 0.000 1.182 118 Y CB -0.405 37.939 38.460 -0.193 0.000 0.983 118 Y HN 0.284 nan 8.280 nan 0.000 0.524 119 T N -3.561 111.170 114.554 0.296 0.000 3.007 119 T HA -0.192 4.157 4.350 -0.001 0.000 0.270 119 T C 1.505 176.296 174.700 0.151 0.000 1.107 119 T CA 1.164 63.421 62.100 0.261 0.000 1.118 119 T CB -0.673 68.498 68.868 0.506 0.000 0.889 119 T HN 0.464 nan 8.240 nan 0.000 0.506 120 W N 2.124 123.467 121.300 0.072 0.000 2.480 120 W HA 0.100 4.759 4.660 -0.001 0.000 0.299 120 W C 3.088 179.594 176.519 -0.022 0.000 1.187 120 W CA 1.358 58.716 57.345 0.022 0.000 1.347 120 W CB -0.503 28.854 29.460 -0.172 0.000 1.121 120 W HN 0.429 nan 8.180 nan 0.000 0.533 121 T N -2.597 112.018 114.554 0.103 0.000 2.901 121 T HA 0.096 4.445 4.350 -0.001 0.000 0.252 121 T C 1.593 176.205 174.700 -0.147 0.000 1.035 121 T CA 1.075 63.172 62.100 -0.004 0.000 1.142 121 T CB -0.054 68.812 68.868 -0.004 0.000 0.869 121 T HN -0.015 nan 8.240 nan 0.000 0.442 122 K N 0.292 120.469 120.400 -0.371 0.000 2.354 122 K HA 0.290 4.609 4.320 -0.001 0.000 0.210 122 K C 0.031 176.405 176.600 -0.377 0.000 1.184 122 K CA 0.007 56.009 56.287 -0.476 0.000 0.880 122 K CB 0.405 32.393 32.500 -0.853 0.000 1.328 122 K HN 0.186 nan 8.250 nan 0.000 0.466 123 N N 0.885 119.322 118.700 -0.438 0.000 2.519 123 N HA 0.108 4.848 4.740 -0.001 0.000 0.286 123 N C -0.130 175.391 175.510 0.019 0.000 1.079 123 N CA -0.206 52.778 53.050 -0.110 0.000 0.878 123 N CB 1.601 40.133 38.487 0.074 0.000 1.375 123 N HN -0.153 nan 8.380 nan 0.000 0.514 124 R N 3.024 123.492 120.500 -0.053 0.000 2.241 124 R HA 0.096 4.435 4.340 -0.001 0.000 0.224 124 R C 0.746 176.986 176.300 -0.101 0.000 1.101 124 R CA 1.484 57.502 56.100 -0.137 0.000 0.995 124 R CB -0.102 30.041 30.300 -0.263 0.000 0.870 124 R HN 0.608 nan 8.270 nan 0.000 0.463 125 M N -0.449 119.153 119.600 0.003 0.000 2.383 125 M HA 0.182 4.661 4.480 -0.001 0.000 0.247 125 M C -0.803 175.521 176.300 0.041 0.000 1.117 125 M CA -0.418 54.864 55.300 -0.030 0.000 0.995 125 M CB 0.118 32.718 32.600 0.000 0.000 1.480 125 M HN 0.150 nan 8.290 nan 0.000 0.485 126 W N 0.889 122.207 121.300 0.029 0.000 2.202 126 W HA 0.152 4.812 4.660 -0.001 0.000 0.332 126 W C 0.277 176.835 176.519 0.065 0.000 1.263 126 W CA 0.369 57.774 57.345 0.100 0.000 1.223 126 W CB 0.774 30.419 29.460 0.309 0.000 1.128 126 W HN 0.217 nan 8.180 nan 0.000 0.573 127 R N 2.065 122.214 120.500 -0.585 0.000 2.437 127 R HA 0.118 4.457 4.340 -0.001 0.000 0.184 127 R C 0.690 176.886 176.300 -0.174 0.000 0.850 127 R CA -0.189 55.757 56.100 -0.257 0.000 1.073 127 R CB 0.395 30.508 30.300 -0.312 0.000 1.336 127 R HN 0.248 nan 8.270 nan 0.000 0.640 128 K N 1.335 121.409 120.400 -0.544 0.000 2.202 128 K HA 0.059 4.378 4.320 -0.001 0.000 0.238 128 K C 0.621 177.360 176.600 0.231 0.000 1.070 128 K CA 0.457 56.675 56.287 -0.114 0.000 0.859 128 K CB 0.246 32.630 32.500 -0.194 0.000 1.140 128 K HN 0.074 nan 8.250 nan 0.000 0.515 129 T N -0.852 113.815 114.554 0.189 0.000 2.689 129 T HA 0.144 4.493 4.350 -0.001 0.000 0.308 129 T C 0.740 175.589 174.700 0.249 0.000 1.021 129 T CA -0.439 61.769 62.100 0.179 0.000 0.973 129 T CB 0.451 69.341 68.868 0.036 0.000 1.113 129 T HN 0.346 nan 8.240 nan 0.000 0.522 130 R N 0.758 121.292 120.500 0.057 0.000 2.696 130 R HA 0.270 4.609 4.340 -0.001 0.000 0.355 130 R C 0.389 176.500 176.300 -0.315 0.000 1.138 130 R CA -0.262 55.775 56.100 -0.104 0.000 1.059 130 R CB -0.321 29.877 30.300 -0.170 0.000 1.380 130 R HN 0.836 nan 8.270 nan 0.000 0.578 131 S N -0.614 114.791 115.700 -0.492 0.000 2.610 131 S HA 0.296 4.765 4.470 -0.001 0.000 0.273 131 S C 0.413 174.599 174.600 -0.691 0.000 1.274 131 S CA -0.326 57.108 58.200 -1.277 0.000 1.023 131 S CB 1.856 64.412 63.200 -1.074 0.000 0.962 131 S HN -0.012 nan 8.310 nan 0.000 0.523 132 T N 3.116 117.214 114.554 -0.760 0.000 2.884 132 T HA 0.272 4.621 4.350 -0.001 0.000 0.298 132 T C -0.245 174.373 174.700 -0.137 0.000 0.998 132 T CA -0.319 61.627 62.100 -0.257 0.000 1.124 132 T CB -0.199 68.624 68.868 -0.075 0.000 0.931 132 T HN 0.614 nan 8.240 nan 0.000 0.531 133 N N 2.024 120.682 118.700 -0.070 0.000 2.372 133 N HA 0.467 5.206 4.740 -0.001 0.000 0.291 133 N C -0.404 175.094 175.510 -0.020 0.000 1.024 133 N CA -0.491 52.539 53.050 -0.032 0.000 0.873 133 N CB 1.813 40.260 38.487 -0.066 0.000 1.206 133 N HN 0.715 nan 8.380 nan 0.000 0.486 134 A N 0.665 123.486 122.820 0.002 0.000 2.546 134 A HA 0.433 4.753 4.320 -0.001 0.000 0.243 134 A C 1.328 178.906 177.584 -0.010 0.000 1.063 134 A CA 0.897 52.937 52.037 0.006 0.000 0.757 134 A CB -0.491 18.522 19.000 0.021 0.000 0.991 134 A HN 0.962 nan 8.150 nan 0.000 0.503 135 G N 0.496 109.290 108.800 -0.010 0.000 2.176 135 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.253 135 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.253 135 G C 0.310 175.195 174.900 -0.026 0.000 0.979 135 G CA 0.752 45.843 45.100 -0.015 0.000 0.641 135 G HN 1.954 nan 8.290 nan 0.000 0.530 136 S N -1.354 114.327 115.700 -0.033 0.000 2.570 136 S HA 0.676 5.145 4.470 -0.001 0.000 0.270 136 S C 0.828 175.408 174.600 -0.033 0.000 1.149 136 S CA 0.846 59.021 58.200 -0.043 0.000 0.837 136 S CB 1.424 64.578 63.200 -0.076 0.000 1.124 136 S HN 1.417 nan 8.310 nan 0.000 0.465 137 S N 0.776 116.459 115.700 -0.028 0.000 2.597 137 S HA 0.262 4.732 4.470 -0.001 0.000 0.224 137 S C 0.343 174.931 174.600 -0.020 0.000 0.955 137 S CA -0.318 57.870 58.200 -0.020 0.000 0.933 137 S CB -0.883 62.312 63.200 -0.010 0.000 0.788 137 S HN 0.559 nan 8.310 nan 0.000 0.488 138 c N 2.730 121.311 118.600 -0.033 0.000 2.514 138 c HA 0.596 5.165 4.570 -0.001 0.000 0.392 138 c C 0.818 174.894 174.090 -0.024 0.000 1.294 138 c CA -0.308 56.009 56.329 -0.020 0.000 1.957 138 c CB 0.134 42.610 42.510 -0.055 0.000 2.541 138 c HN 0.453 nan 8.230 nan 0.000 0.569 139 T N 2.684 117.259 114.554 0.035 0.000 2.795 139 T HA 0.671 5.020 4.350 -0.001 0.000 0.282 139 T C 0.199 175.008 174.700 0.183 0.000 0.980 139 T CA 0.629 62.749 62.100 0.034 0.000 1.012 139 T CB 1.078 69.906 68.868 -0.066 0.000 0.936 139 T HN 1.381 nan 8.240 nan 0.000 0.457 140 G N 2.417 111.280 108.800 0.105 0.000 2.674 140 G HA2 0.030 3.989 3.960 -0.001 0.000 0.686 140 G HA3 0.030 3.989 3.960 -0.001 0.000 0.686 140 G C -0.539 174.499 174.900 0.230 0.000 1.195 140 G CA -1.056 44.146 45.100 0.169 0.000 0.776 140 G HN 0.782 nan 8.290 nan 0.000 0.654 141 T N 1.164 115.803 114.554 0.141 0.000 2.940 141 T HA 0.555 4.904 4.350 -0.001 0.000 0.288 141 T C -0.280 174.452 174.700 0.053 0.000 1.033 141 T CA -0.358 61.787 62.100 0.076 0.000 1.033 141 T CB 1.786 70.604 68.868 -0.082 0.000 1.079 141 T HN 0.732 nan 8.240 nan 0.000 0.496 142 D N 2.583 123.014 120.400 0.052 0.000 2.339 142 D HA 0.157 4.796 4.640 -0.001 0.000 0.256 142 D C -1.265 175.141 176.300 0.176 0.000 1.214 142 D CA -2.230 51.849 54.000 0.132 0.000 0.877 142 D CB 1.353 42.222 40.800 0.115 0.000 1.111 142 D HN 0.071 nan 8.370 nan 0.000 0.478 143 P HA -0.128 nan 4.420 nan 0.000 0.218 143 P C 0.774 178.335 177.300 0.434 0.000 1.149 143 P CA 0.723 63.889 63.100 0.110 0.000 0.817 143 P CB 0.311 31.917 31.700 -0.157 0.000 0.785 144 N N -0.634 118.442 118.700 0.627 0.000 2.434 144 N HA 0.010 4.749 4.740 -0.001 0.000 0.196 144 N C 1.162 176.940 175.510 0.446 0.000 1.183 144 N CA 0.218 53.665 53.050 0.662 0.000 0.849 144 N CB -0.378 38.481 38.487 0.620 0.000 0.992 144 N HN 0.055 nan 8.380 nan 0.000 0.460 145 R N -1.354 119.352 120.500 0.344 0.000 2.476 145 R HA 0.258 4.597 4.340 -0.001 0.000 0.276 145 R C 0.721 177.173 176.300 0.254 0.000 0.941 145 R CA -0.049 56.183 56.100 0.220 0.000 1.088 145 R CB 0.278 30.626 30.300 0.080 0.000 1.216 145 R HN 0.149 nan 8.270 nan 0.000 0.533 146 N N 0.320 119.166 118.700 0.244 0.000 2.268 146 N HA 0.076 4.816 4.740 -0.001 0.000 0.204 146 N C -0.755 174.675 175.510 -0.134 0.000 1.124 146 N CA 0.002 53.100 53.050 0.081 0.000 0.838 146 N CB 0.414 38.806 38.487 -0.158 0.000 0.994 146 N HN -0.082 nan 8.380 nan 0.000 0.489 147 F N 0.742 120.767 119.950 0.125 0.000 2.380 147 F HA 0.237 4.763 4.527 -0.001 0.000 0.321 147 F C 1.349 177.166 175.800 0.029 0.000 1.103 147 F CA -0.776 57.177 58.000 -0.079 0.000 1.067 147 F CB 0.446 39.360 39.000 -0.143 0.000 1.265 147 F HN -0.123 nan 8.300 nan 0.000 0.517 148 N N 1.071 119.783 118.700 0.019 0.000 3.243 148 N HA 0.367 5.106 4.740 -0.001 0.000 0.310 148 N C -1.231 174.479 175.510 0.334 0.000 1.313 148 N CA -0.181 52.955 53.050 0.142 0.000 1.204 148 N CB -0.138 38.381 38.487 0.054 0.000 1.483 148 N HN 0.585 nan 8.380 nan 0.000 0.553 149 A N 0.547 123.524 122.820 0.262 0.000 2.360 149 A HA 0.522 4.842 4.320 -0.001 0.000 0.309 149 A C 0.983 178.337 177.584 -0.383 0.000 1.311 149 A CA -0.329 51.720 52.037 0.021 0.000 0.805 149 A CB 0.485 19.634 19.000 0.248 0.000 1.144 149 A HN 0.426 nan 8.150 nan 0.000 0.486 150 G N 1.271 109.727 108.800 -0.574 0.000 2.321 150 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.287 150 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.287 150 G C 0.296 175.110 174.900 -0.142 0.000 1.018 150 G CA 0.560 45.385 45.100 -0.457 0.000 0.855 150 G HN 1.663 nan 8.290 nan 0.000 0.507 151 W N -1.037 120.175 121.300 -0.147 0.000 2.589 151 W HA 0.166 4.825 4.660 -0.001 0.000 0.350 151 W C 1.329 177.809 176.519 -0.066 0.000 1.201 151 W CA 0.770 58.066 57.345 -0.081 0.000 1.225 151 W CB -0.462 28.952 29.460 -0.076 0.000 1.226 151 W HN 0.986 nan 8.180 nan 0.000 0.578 152 c N 4.542 122.655 118.600 -0.811 0.000 4.326 152 c HA -0.326 4.243 4.570 -0.001 0.000 0.284 152 c C 2.195 176.025 174.090 -0.433 0.000 1.419 152 c CA 2.118 57.935 56.329 -0.853 0.000 1.920 152 c CB -2.482 39.073 42.510 -1.591 0.000 1.306 152 c HN 0.934 nan 8.230 nan 0.000 0.786 153 T N -3.613 110.789 114.554 -0.252 0.000 3.067 153 T HA 0.351 4.700 4.350 -0.001 0.000 0.261 153 T C 0.500 175.139 174.700 -0.103 0.000 1.110 153 T CA 1.030 63.043 62.100 -0.145 0.000 1.113 153 T CB 0.485 69.300 68.868 -0.088 0.000 0.917 153 T HN 1.223 nan 8.240 nan 0.000 0.499 154 V N -0.651 119.205 119.914 -0.097 0.000 3.048 154 V HA 0.603 4.722 4.120 -0.001 0.000 0.303 154 V C 0.556 176.624 176.094 -0.043 0.000 1.214 154 V CA 0.110 62.376 62.300 -0.058 0.000 0.984 154 V CB 1.382 33.169 31.823 -0.061 0.000 1.054 154 V HN 0.697 nan 8.190 nan 0.000 0.430 155 G N 3.856 112.657 108.800 0.002 0.000 2.225 155 G HA2 0.187 4.146 3.960 -0.001 0.000 0.267 155 G HA3 0.187 4.146 3.960 -0.001 0.000 0.267 155 G C 0.199 175.096 174.900 -0.005 0.000 1.024 155 G CA 0.497 45.622 45.100 0.042 0.000 0.784 155 G HN 2.178 nan 8.290 nan 0.000 0.507 156 A N -1.317 121.475 122.820 -0.048 0.000 2.520 156 A HA 0.894 5.213 4.320 -0.001 0.000 0.298 156 A C -0.076 177.464 177.584 -0.073 0.000 1.051 156 A CA 0.609 52.599 52.037 -0.078 0.000 0.690 156 A CB 1.529 20.426 19.000 -0.172 0.000 1.281 156 A HN 1.445 nan 8.150 nan 0.000 0.402 157 S N -0.435 115.252 115.700 -0.022 0.000 2.672 157 S HA 0.476 4.945 4.470 -0.001 0.000 0.276 157 S C 0.907 175.560 174.600 0.088 0.000 1.207 157 S CA 0.170 58.386 58.200 0.027 0.000 1.002 157 S CB 1.286 64.527 63.200 0.069 0.000 0.998 157 S HN 1.822 nan 8.310 nan 0.000 0.542 158 V N 1.431 121.404 119.914 0.098 0.000 3.621 158 V HA 0.400 4.519 4.120 -0.001 0.000 0.285 158 V C 0.392 176.576 176.094 0.150 0.000 1.346 158 V CA -0.083 62.341 62.300 0.207 0.000 1.104 158 V CB -1.105 30.777 31.823 0.098 0.000 0.913 158 V HN 0.757 nan 8.190 nan 0.000 0.432 159 N N 1.830 120.554 118.700 0.040 0.000 2.426 159 N HA 0.365 5.104 4.740 -0.001 0.000 0.257 159 N C -1.718 173.557 175.510 -0.391 0.000 1.002 159 N CA -1.682 51.282 53.050 -0.144 0.000 0.942 159 N CB 2.259 40.700 38.487 -0.077 0.000 1.112 159 N HN 0.065 nan 8.380 nan 0.000 0.499 160 P HA -0.023 nan 4.420 nan 0.000 0.225 160 P C 0.594 177.641 177.300 -0.422 0.000 1.148 160 P CA 0.715 63.117 63.100 -1.164 0.000 0.779 160 P CB 0.084 31.256 31.700 -0.879 0.000 0.780 161 c N -1.391 117.061 118.600 -0.247 0.000 2.626 161 c HA 0.199 4.768 4.570 -0.001 0.000 0.266 161 c C 0.997 175.042 174.090 -0.075 0.000 1.317 161 c CA -0.450 55.812 56.329 -0.111 0.000 1.716 161 c CB -1.816 40.649 42.510 -0.076 0.000 1.819 161 c HN 0.203 nan 8.230 nan 0.000 0.578 162 N N 1.686 120.342 118.700 -0.073 0.000 2.530 162 N HA 0.070 4.809 4.740 -0.001 0.000 0.277 162 N C 0.986 176.482 175.510 -0.022 0.000 1.168 162 N CA -0.041 52.990 53.050 -0.032 0.000 0.979 162 N CB 0.520 39.005 38.487 -0.002 0.000 1.141 162 N HN 0.277 nan 8.380 nan 0.000 0.459 163 E N 0.079 120.237 120.200 -0.070 0.000 2.267 163 E HA -0.120 4.229 4.350 -0.001 0.000 0.197 163 E C 0.759 177.326 176.600 -0.055 0.000 0.998 163 E CA 1.142 57.470 56.400 -0.119 0.000 0.830 163 E CB -0.187 29.424 29.700 -0.149 0.000 0.751 163 E HN 0.696 nan 8.360 nan 0.000 0.491 164 T N -2.069 112.483 114.554 -0.004 0.000 3.243 164 T HA 0.029 4.378 4.350 -0.001 0.000 0.264 164 T C 0.236 174.981 174.700 0.076 0.000 1.000 164 T CA -0.701 61.410 62.100 0.018 0.000 0.901 164 T CB -0.631 68.235 68.868 -0.003 0.000 1.083 164 T HN -0.092 nan 8.240 nan 0.000 0.559 165 Y N 2.643 122.919 120.300 -0.040 0.000 2.745 165 Y HA 0.199 4.749 4.550 -0.001 0.000 0.335 165 Y C 1.614 177.524 175.900 0.017 0.000 1.212 165 Y CA -1.788 56.300 58.100 -0.019 0.000 1.535 165 Y CB -0.100 38.350 38.460 -0.017 0.000 1.220 165 Y HN 0.586 nan 8.280 nan 0.000 0.531 166 c N 4.476 122.869 118.600 -0.346 0.000 2.539 166 c HA 0.563 5.132 4.570 -0.001 0.000 0.271 166 c C 1.113 175.070 174.090 -0.222 0.000 1.412 166 c CA 0.112 56.268 56.329 -0.288 0.000 1.729 166 c CB -1.729 40.533 42.510 -0.414 0.000 1.739 166 c HN 1.382 nan 8.230 nan 0.000 0.570 167 G N 0.709 108.895 108.800 -1.023 0.000 2.756 167 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.678 167 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.678 167 G C 0.440 175.267 174.900 -0.123 0.000 1.349 167 G CA 0.241 44.961 45.100 -0.634 0.000 0.847 167 G HN 1.277 nan 8.290 nan 0.000 0.548 168 S N -0.629 115.077 115.700 0.010 0.000 2.496 168 S HA 0.620 5.089 4.470 -0.001 0.000 0.224 168 S C 1.063 175.662 174.600 -0.002 0.000 0.996 168 S CA 1.643 59.926 58.200 0.138 0.000 0.927 168 S CB 0.255 63.511 63.200 0.092 0.000 0.774 168 S HN 2.454 nan 8.310 nan 0.000 0.524 169 A N 0.294 122.906 122.820 -0.347 0.000 2.610 169 A HA 0.798 5.118 4.320 -0.001 0.000 0.291 169 A C -0.572 176.214 177.584 -1.329 0.000 1.086 169 A CA -0.536 50.912 52.037 -0.982 0.000 0.677 169 A CB 0.331 19.001 19.000 -0.550 0.000 1.278 169 A HN 0.880 nan 8.150 nan 0.000 0.414 170 A N 0.332 122.056 122.820 -1.827 0.000 2.520 170 A HA 0.498 4.817 4.320 -0.001 0.000 0.245 170 A C 0.537 177.699 177.584 -0.705 0.000 1.072 170 A CA 1.052 52.304 52.037 -1.308 0.000 0.761 170 A CB -0.806 17.681 19.000 -0.855 0.000 1.004 170 A HN 1.434 nan 8.150 nan 0.000 0.499 171 E N 0.971 120.808 120.200 -0.605 0.000 2.513 171 E HA -0.236 4.113 4.350 -0.001 0.000 0.257 171 E C 1.100 177.471 176.600 -0.381 0.000 1.098 171 E CA 0.707 56.799 56.400 -0.514 0.000 0.752 171 E CB -1.963 27.466 29.700 -0.450 0.000 1.324 171 E HN 1.021 nan 8.360 nan 0.000 0.403 172 S N -0.844 114.637 115.700 -0.366 0.000 2.436 172 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 172 S C 0.809 175.305 174.600 -0.173 0.000 1.014 172 S CA 0.283 58.335 58.200 -0.245 0.000 0.950 172 S CB 0.260 63.334 63.200 -0.211 0.000 0.784 172 S HN 0.201 nan 8.310 nan 0.000 0.504 173 E N 1.970 122.049 120.200 -0.201 0.000 2.373 173 E HA 0.221 4.570 4.350 -0.001 0.000 0.267 173 E C 0.640 177.165 176.600 -0.124 0.000 1.032 173 E CA -0.193 56.124 56.400 -0.139 0.000 0.889 173 E CB 0.644 30.246 29.700 -0.163 0.000 0.984 173 E HN 0.364 nan 8.360 nan 0.000 0.425 174 K N 2.082 122.456 120.400 -0.043 0.000 2.074 174 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 174 K C 1.569 178.123 176.600 -0.075 0.000 1.048 174 K CA 1.576 57.837 56.287 -0.044 0.000 0.926 174 K CB 0.069 32.571 32.500 0.003 0.000 0.713 174 K HN 0.362 nan 8.250 nan 0.000 0.444 175 E N -0.095 120.055 120.200 -0.084 0.000 2.051 175 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 175 E C 2.119 178.645 176.600 -0.123 0.000 0.991 175 E CA 2.101 58.441 56.400 -0.100 0.000 0.799 175 E CB -0.342 29.280 29.700 -0.129 0.000 0.748 175 E HN 0.479 nan 8.360 nan 0.000 0.449 176 T N -1.266 113.154 114.554 -0.224 0.000 3.014 176 T HA -0.008 4.341 4.350 -0.001 0.000 0.263 176 T C 1.802 176.286 174.700 -0.360 0.000 1.078 176 T CA 0.982 62.864 62.100 -0.362 0.000 1.135 176 T CB 0.009 68.430 68.868 -0.746 0.000 0.895 176 T HN -0.088 nan 8.240 nan 0.000 0.480 177 K N 2.259 122.496 120.400 -0.271 0.000 2.057 177 K HA 0.274 4.593 4.320 -0.001 0.000 0.206 177 K C 2.451 178.999 176.600 -0.086 0.000 1.050 177 K CA 1.429 57.596 56.287 -0.201 0.000 0.935 177 K CB -1.112 31.289 32.500 -0.165 0.000 0.715 177 K HN 0.368 nan 8.250 nan 0.000 0.439 178 A N 1.090 123.885 122.820 -0.041 0.000 1.883 178 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 178 A C 2.325 179.979 177.584 0.117 0.000 1.186 178 A CA 1.850 53.908 52.037 0.034 0.000 0.624 178 A CB -0.895 18.116 19.000 0.018 0.000 0.822 178 A HN 0.429 nan 8.150 nan 0.000 0.444 179 L N -1.015 120.285 121.223 0.128 0.000 2.056 179 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 179 L C 2.779 179.782 176.870 0.221 0.000 1.078 179 L CA 1.458 56.445 54.840 0.245 0.000 0.749 179 L CB -0.341 41.928 42.059 0.350 0.000 0.901 179 L HN 0.389 nan 8.230 nan 0.000 0.433 180 A N -0.553 122.328 122.820 0.102 0.000 1.898 180 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 180 A C 1.875 179.556 177.584 0.162 0.000 1.181 180 A CA 1.800 53.832 52.037 -0.008 0.000 0.620 180 A CB -0.612 18.147 19.000 -0.402 0.000 0.819 180 A HN 0.467 nan 8.150 nan 0.000 0.442 181 D N -1.098 119.359 120.400 0.095 0.000 2.117 181 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 181 D C 1.603 177.982 176.300 0.132 0.000 0.987 181 D CA 1.168 55.230 54.000 0.103 0.000 0.829 181 D CB -0.407 40.436 40.800 0.072 0.000 0.961 181 D HN 0.463 nan 8.370 nan 0.000 0.460 182 F N 1.242 121.224 119.950 0.053 0.000 2.102 182 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 182 F C 2.142 177.956 175.800 0.024 0.000 1.105 182 F CA 1.161 59.186 58.000 0.041 0.000 1.239 182 F CB -0.235 38.806 39.000 0.069 0.000 0.991 182 F HN -0.127 nan 8.300 nan 0.000 0.474 183 I N 0.190 120.834 120.570 0.124 0.000 2.286 183 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 183 I C 2.395 178.479 176.117 -0.055 0.000 1.115 183 I CA 1.273 62.559 61.300 -0.024 0.000 1.392 183 I CB -0.421 37.612 38.000 0.054 0.000 1.065 183 I HN 0.121 nan 8.210 nan 0.000 0.418 184 R N 0.496 121.032 120.500 0.059 0.000 2.148 184 R HA -0.065 4.275 4.340 -0.001 0.000 0.223 184 R C 1.760 178.023 176.300 -0.062 0.000 1.088 184 R CA 1.170 57.285 56.100 0.025 0.000 0.985 184 R CB -0.372 29.994 30.300 0.109 0.000 0.880 184 R HN 0.498 nan 8.270 nan 0.000 0.451 185 N N 0.281 118.909 118.700 -0.121 0.000 2.459 185 N HA -0.076 4.663 4.740 -0.001 0.000 0.181 185 N C 0.371 175.768 175.510 -0.188 0.000 1.046 185 N CA 0.681 53.646 53.050 -0.142 0.000 0.904 185 N CB 0.105 38.508 38.487 -0.139 0.000 0.964 185 N HN 0.189 nan 8.380 nan 0.000 0.444 186 N N 0.039 118.576 118.700 -0.271 0.000 2.235 186 N HA 0.100 4.840 4.740 -0.001 0.000 0.231 186 N C -0.288 175.172 175.510 -0.084 0.000 1.177 186 N CA -0.171 52.750 53.050 -0.216 0.000 0.874 186 N CB 0.522 38.766 38.487 -0.405 0.000 1.097 186 N HN 0.017 nan 8.380 nan 0.000 0.518 187 L N 1.034 122.203 121.223 -0.089 0.000 3.499 187 L HA 0.053 4.392 4.340 -0.001 0.000 0.265 187 L C 0.679 177.526 176.870 -0.037 0.000 1.324 187 L CA 0.456 55.254 54.840 -0.070 0.000 1.067 187 L CB -1.669 40.337 42.059 -0.089 0.000 1.487 187 L HN 0.141 nan 8.230 nan 0.000 0.415 188 S N -0.256 115.471 115.700 0.045 0.000 2.896 188 S HA -0.349 4.121 4.470 -0.001 0.000 0.375 188 S C 1.032 175.695 174.600 0.105 0.000 1.550 188 S CA 2.172 60.421 58.200 0.082 0.000 1.046 188 S CB -1.338 61.948 63.200 0.143 0.000 1.087 188 S HN 0.577 nan 8.310 nan 0.000 0.460 189 I N 2.334 122.992 120.570 0.147 0.000 2.581 189 I HA 0.012 4.181 4.170 -0.001 0.000 0.285 189 I C 1.195 177.399 176.117 0.144 0.000 1.129 189 I CA 0.194 61.619 61.300 0.208 0.000 1.397 189 I CB 0.508 38.670 38.000 0.271 0.000 1.399 189 I HN 0.132 nan 8.210 nan 0.000 0.537 190 K N 5.047 125.541 120.400 0.157 0.000 2.348 190 K HA 0.386 4.706 4.320 -0.001 0.000 0.194 190 K C 0.210 176.966 176.600 0.259 0.000 1.052 190 K CA 0.242 56.629 56.287 0.167 0.000 1.004 190 K CB 0.885 33.482 32.500 0.162 0.000 0.873 190 K HN 0.680 nan 8.250 nan 0.000 0.523 191 A N 0.492 123.479 122.820 0.279 0.000 2.549 191 A HA 0.567 4.886 4.320 -0.001 0.000 0.297 191 A C -2.062 175.761 177.584 0.398 0.000 1.061 191 A CA -0.628 51.623 52.037 0.358 0.000 0.690 191 A CB 1.194 20.407 19.000 0.356 0.000 1.287 191 A HN 0.124 nan 8.150 nan 0.000 0.402 192 Y N 1.950 122.422 120.300 0.287 0.000 2.331 192 Y HA 0.702 5.251 4.550 -0.001 0.000 0.334 192 Y C -1.432 174.679 175.900 0.351 0.000 0.960 192 Y CA -0.982 57.304 58.100 0.310 0.000 1.130 192 Y CB 1.318 39.889 38.460 0.185 0.000 1.164 192 Y HN 0.601 nan 8.280 nan 0.000 0.458 193 L N 5.707 126.761 121.223 -0.281 0.000 2.362 193 L HA 0.620 4.959 4.340 -0.001 0.000 0.275 193 L C -0.396 176.288 176.870 -0.310 0.000 0.998 193 L CA -0.847 53.916 54.840 -0.127 0.000 0.820 193 L CB 2.247 44.323 42.059 0.027 0.000 1.270 193 L HN 0.586 nan 8.230 nan 0.000 0.415 194 T N 4.222 118.715 114.554 -0.102 0.000 2.906 194 T HA 0.546 4.895 4.350 -0.001 0.000 0.302 194 T C -0.617 174.214 174.700 0.219 0.000 1.002 194 T CA -0.399 61.679 62.100 -0.036 0.000 0.988 194 T CB 0.451 69.281 68.868 -0.064 0.000 0.972 194 T HN 0.273 nan 8.240 nan 0.000 0.447 195 I N 6.537 127.194 120.570 0.145 0.000 2.315 195 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 195 I C 0.691 176.904 176.117 0.160 0.000 1.006 195 I CA -0.412 61.005 61.300 0.195 0.000 1.265 195 I CB 0.529 38.609 38.000 0.134 0.000 1.387 195 I HN 0.689 nan 8.210 nan 0.000 0.475 196 H N 3.236 122.432 119.070 0.210 0.000 3.043 196 H HA 0.665 5.220 4.556 -0.001 0.000 0.302 196 H C -0.644 174.840 175.328 0.261 0.000 1.506 196 H CA -0.678 55.521 56.048 0.251 0.000 1.282 196 H CB 2.535 32.443 29.762 0.242 0.000 1.914 196 H HN 0.555 nan 8.280 nan 0.000 0.625 197 S N -0.167 115.805 115.700 0.453 0.000 2.565 197 S HA 0.366 4.835 4.470 -0.001 0.000 0.274 197 S C -1.712 173.096 174.600 0.347 0.000 1.144 197 S CA -0.787 57.630 58.200 0.362 0.000 0.849 197 S CB 0.704 64.146 63.200 0.405 0.000 1.103 197 S HN 0.567 nan 8.310 nan 0.000 0.455 198 Y N 1.298 121.582 120.300 -0.028 0.000 2.719 198 Y HA 0.867 5.416 4.550 -0.001 0.000 0.335 198 Y C 1.255 177.098 175.900 -0.096 0.000 1.198 198 Y CA -0.181 57.867 58.100 -0.087 0.000 1.274 198 Y CB 0.303 38.623 38.460 -0.234 0.000 1.500 198 Y HN 1.568 nan 8.280 nan 0.000 0.616 199 S N -2.805 112.913 115.700 0.030 0.000 1.801 199 S HA -0.243 4.226 4.470 -0.001 0.000 0.248 199 S C -0.234 174.226 174.600 -0.235 0.000 1.284 199 S CA 0.183 58.313 58.200 -0.116 0.000 1.132 199 S CB -2.387 60.643 63.200 -0.284 0.000 1.420 199 S HN 1.048 nan 8.310 nan 0.000 0.604 200 Q N 0.703 120.269 119.800 -0.391 0.000 2.451 200 Q HA -0.080 4.259 4.340 -0.001 0.000 0.334 200 Q C -0.352 175.121 176.000 -0.879 0.000 1.462 200 Q CA 1.615 56.776 55.803 -1.070 0.000 0.876 200 Q CB -1.636 26.586 28.738 -0.860 0.000 1.125 200 Q HN 0.841 nan 8.270 nan 0.000 0.358 201 M N 0.823 120.136 119.600 -0.478 0.000 2.667 201 M HA 0.673 5.152 4.480 -0.001 0.000 0.286 201 M C -0.551 175.775 176.300 0.043 0.000 1.270 201 M CA -0.962 54.263 55.300 -0.125 0.000 0.826 201 M CB 2.122 34.660 32.600 -0.103 0.000 1.743 201 M HN 0.164 nan 8.290 nan 0.000 0.460 202 I N 2.589 123.186 120.570 0.045 0.000 2.439 202 I HA 0.450 4.619 4.170 -0.001 0.000 0.285 202 I C -1.250 174.899 176.117 0.053 0.000 1.021 202 I CA -0.556 60.678 61.300 -0.109 0.000 1.091 202 I CB 1.632 39.428 38.000 -0.340 0.000 1.242 202 I HN 0.487 nan 8.210 nan 0.000 0.439 203 L N 6.718 127.968 121.223 0.046 0.000 2.334 203 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 203 L C -0.721 176.232 176.870 0.139 0.000 1.036 203 L CA -0.792 54.055 54.840 0.011 0.000 0.807 203 L CB 1.451 43.476 42.059 -0.057 0.000 1.231 203 L HN 0.495 nan 8.230 nan 0.000 0.438 204 Y N 0.645 120.933 120.300 -0.019 0.000 2.669 204 Y HA 0.750 5.299 4.550 -0.001 0.000 0.335 204 Y C -2.924 172.803 175.900 -0.289 0.000 1.116 204 Y CA -3.539 54.462 58.100 -0.164 0.000 1.081 204 Y CB 0.211 38.549 38.460 -0.202 0.000 1.297 204 Y HN 0.272 nan 8.280 nan 0.000 0.484 205 P HA 0.074 nan 4.420 nan 0.000 0.268 205 P C -1.406 175.502 177.300 -0.653 0.000 1.208 205 P CA 0.484 63.170 63.100 -0.690 0.000 0.777 205 P CB 0.240 31.137 31.700 -1.338 0.000 0.875 206 Y N -0.170 119.931 120.300 -0.331 0.000 2.387 206 Y HA 0.242 4.791 4.550 -0.001 0.000 0.330 206 Y C 1.747 177.458 175.900 -0.315 0.000 1.133 206 Y CA 0.380 58.248 58.100 -0.387 0.000 1.152 206 Y CB 1.281 39.384 38.460 -0.594 0.000 1.215 206 Y HN 0.281 nan 8.280 nan 0.000 0.466 207 S N 0.447 116.106 115.700 -0.067 0.000 2.475 207 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 207 S C 1.504 176.068 174.600 -0.060 0.000 1.042 207 S CA 0.237 58.395 58.200 -0.068 0.000 0.935 207 S CB -0.199 62.995 63.200 -0.009 0.000 0.801 207 S HN 0.813 nan 8.310 nan 0.000 0.509 208 Y N 1.235 121.537 120.300 0.003 0.000 2.509 208 Y HA 0.338 4.888 4.550 -0.001 0.000 0.293 208 Y C 0.360 176.157 175.900 -0.173 0.000 1.133 208 Y CA 0.321 58.380 58.100 -0.067 0.000 1.283 208 Y CB -0.049 38.410 38.460 -0.002 0.000 1.001 208 Y HN 0.018 nan 8.280 nan 0.000 0.555 209 D N -1.937 118.221 120.400 -0.403 0.000 2.602 209 D HA 0.126 4.765 4.640 -0.001 0.000 0.236 209 D C -0.888 175.215 176.300 -0.328 0.000 1.209 209 D CA -0.862 52.903 54.000 -0.392 0.000 0.831 209 D CB 0.997 41.481 40.800 -0.527 0.000 1.478 209 D HN -0.067 nan 8.370 nan 0.000 0.438 210 Y N 0.729 120.932 120.300 -0.161 0.000 2.529 210 Y HA 0.088 4.637 4.550 -0.001 0.000 0.290 210 Y C 1.255 177.096 175.900 -0.099 0.000 1.177 210 Y CA 0.221 58.246 58.100 -0.125 0.000 1.305 210 Y CB -0.073 38.321 38.460 -0.111 0.000 1.047 210 Y HN 0.087 nan 8.280 nan 0.000 0.522 211 K N 1.259 121.667 120.400 0.014 0.000 2.401 211 K HA 0.140 4.459 4.320 -0.001 0.000 0.278 211 K C -0.671 175.987 176.600 0.096 0.000 1.018 211 K CA -0.102 56.177 56.287 -0.014 0.000 0.981 211 K CB 0.266 32.655 32.500 -0.185 0.000 0.933 211 K HN 0.167 nan 8.250 nan 0.000 0.477 212 L N 6.419 127.704 121.223 0.104 0.000 2.334 212 L HA 0.373 4.712 4.340 -0.001 0.000 0.277 212 L C -1.688 175.274 176.870 0.154 0.000 1.075 212 L CA -2.276 52.634 54.840 0.116 0.000 0.804 212 L CB 1.265 43.368 42.059 0.074 0.000 1.174 212 L HN 0.733 nan 8.230 nan 0.000 0.438 213 P HA 0.073 nan 4.420 nan 0.000 0.272 213 P C -0.039 177.313 177.300 0.086 0.000 1.223 213 P CA -0.305 62.809 63.100 0.022 0.000 0.784 213 P CB 0.877 32.291 31.700 -0.477 0.000 0.923 214 E N 0.993 121.282 120.200 0.147 0.000 2.130 214 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 214 E C 1.692 178.333 176.600 0.069 0.000 0.998 214 E CA 1.291 57.751 56.400 0.100 0.000 0.806 214 E CB -0.310 29.447 29.700 0.095 0.000 0.738 214 E HN 0.586 nan 8.360 nan 0.000 0.459 215 N N 0.681 119.426 118.700 0.075 0.000 2.520 215 N HA -0.171 4.568 4.740 -0.001 0.000 0.185 215 N C 1.477 176.976 175.510 -0.018 0.000 1.068 215 N CA 0.434 53.503 53.050 0.032 0.000 0.911 215 N CB 0.052 38.582 38.487 0.072 0.000 0.961 215 N HN 0.115 nan 8.380 nan 0.000 0.446 216 D N 0.334 120.731 120.400 -0.004 0.000 2.149 216 D HA -0.204 4.435 4.640 -0.001 0.000 0.194 216 D C 1.787 178.063 176.300 -0.040 0.000 1.001 216 D CA 1.575 55.572 54.000 -0.005 0.000 0.849 216 D CB -0.035 40.811 40.800 0.077 0.000 0.939 216 D HN 0.349 nan 8.370 nan 0.000 0.449 217 A N -0.078 122.741 122.820 -0.002 0.000 1.929 217 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 217 A C 2.142 179.714 177.584 -0.021 0.000 1.176 217 A CA 1.568 53.611 52.037 0.009 0.000 0.628 217 A CB -0.666 18.352 19.000 0.031 0.000 0.816 217 A HN 0.429 nan 8.150 nan 0.000 0.444 218 E N 0.063 120.248 120.200 -0.025 0.000 2.031 218 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 218 E C 1.888 178.414 176.600 -0.123 0.000 0.994 218 E CA 1.159 57.542 56.400 -0.028 0.000 0.800 218 E CB -0.238 29.500 29.700 0.063 0.000 0.752 218 E HN 0.584 nan 8.360 nan 0.000 0.447 219 L N 1.246 122.339 121.223 -0.215 0.000 2.131 219 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 219 L C 2.620 179.205 176.870 -0.475 0.000 1.092 219 L CA 1.031 55.630 54.840 -0.400 0.000 0.759 219 L CB -0.593 40.906 42.059 -0.933 0.000 0.903 219 L HN 0.353 nan 8.230 nan 0.000 0.435 220 N N -0.540 117.940 118.700 -0.367 0.000 2.216 220 N HA -0.142 4.597 4.740 -0.001 0.000 0.183 220 N C 1.798 177.283 175.510 -0.041 0.000 1.017 220 N CA 1.311 54.328 53.050 -0.054 0.000 0.861 220 N CB 0.246 38.801 38.487 0.113 0.000 0.986 220 N HN 0.207 nan 8.380 nan 0.000 0.428 221 S N 0.818 116.460 115.700 -0.098 0.000 2.414 221 S HA -0.023 4.446 4.470 -0.001 0.000 0.227 221 S C 1.739 176.203 174.600 -0.227 0.000 1.022 221 S CA 0.081 58.208 58.200 -0.123 0.000 0.958 221 S CB -0.111 63.049 63.200 -0.066 0.000 0.797 221 S HN 0.240 nan 8.310 nan 0.000 0.493 222 L N 2.304 123.367 121.223 -0.267 0.000 2.046 222 L HA 0.064 4.403 4.340 -0.001 0.000 0.208 222 L C 2.332 178.972 176.870 -0.385 0.000 1.077 222 L CA 1.838 56.476 54.840 -0.336 0.000 0.747 222 L CB -1.260 40.571 42.059 -0.379 0.000 0.896 222 L HN 0.245 nan 8.230 nan 0.000 0.432 223 A N -0.616 121.993 122.820 -0.351 0.000 1.902 223 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 223 A C 2.460 179.551 177.584 -0.822 0.000 1.181 223 A CA 1.928 53.676 52.037 -0.483 0.000 0.623 223 A CB -0.612 18.316 19.000 -0.120 0.000 0.818 223 A HN 0.492 nan 8.150 nan 0.000 0.443 224 K N -0.618 119.221 120.400 -0.934 0.000 2.063 224 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 224 K C 2.022 178.284 176.600 -0.563 0.000 1.048 224 K CA 1.485 57.208 56.287 -0.939 0.000 0.928 224 K CB -0.538 31.674 32.500 -0.480 0.000 0.713 224 K HN 0.386 nan 8.250 nan 0.000 0.442 225 G N 0.291 108.779 108.800 -0.520 0.000 2.421 225 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.216 225 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.216 225 G C 1.567 175.962 174.900 -0.841 0.000 1.171 225 G CA 0.887 45.602 45.100 -0.641 0.000 0.775 225 G HN 0.442 nan 8.290 nan 0.000 0.543 226 A N -0.029 122.317 122.820 -0.791 0.000 1.930 226 A HA 0.125 4.444 4.320 -0.001 0.000 0.217 226 A C 2.533 179.871 177.584 -0.410 0.000 1.175 226 A CA 1.658 53.341 52.037 -0.589 0.000 0.627 226 A CB -0.567 18.187 19.000 -0.410 0.000 0.815 226 A HN 0.252 nan 8.150 nan 0.000 0.443 227 V N -0.184 119.483 119.914 -0.411 0.000 2.667 227 V HA -0.184 3.935 4.120 -0.001 0.000 0.252 227 V C 2.465 178.432 176.094 -0.211 0.000 1.065 227 V CA 2.259 64.388 62.300 -0.285 0.000 1.083 227 V CB -0.444 31.247 31.823 -0.220 0.000 0.692 227 V HN 0.680 nan 8.190 nan 0.000 0.468 228 K N -0.302 119.944 120.400 -0.256 0.000 2.103 228 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 228 K C 2.157 178.658 176.600 -0.166 0.000 1.052 228 K CA 1.054 57.232 56.287 -0.182 0.000 0.945 228 K CB 0.004 32.387 32.500 -0.195 0.000 0.722 228 K HN 0.315 nan 8.250 nan 0.000 0.443 229 E N 0.981 121.045 120.200 -0.227 0.000 2.031 229 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 229 E C 2.045 178.577 176.600 -0.113 0.000 0.994 229 E CA 1.044 57.358 56.400 -0.144 0.000 0.800 229 E CB -0.387 29.235 29.700 -0.130 0.000 0.752 229 E HN 0.343 nan 8.360 nan 0.000 0.447 230 L N 0.667 121.797 121.223 -0.154 0.000 2.043 230 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 230 L C 2.215 179.028 176.870 -0.095 0.000 1.075 230 L CA 1.871 56.619 54.840 -0.154 0.000 0.752 230 L CB -0.265 41.605 42.059 -0.314 0.000 0.891 230 L HN 0.076 nan 8.230 nan 0.000 0.432 231 A N -1.583 121.190 122.820 -0.078 0.000 2.172 231 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 231 A C 2.313 179.878 177.584 -0.032 0.000 1.154 231 A CA 1.464 53.491 52.037 -0.017 0.000 0.701 231 A CB -0.527 18.474 19.000 0.001 0.000 0.789 231 A HN 0.528 nan 8.150 nan 0.000 0.465 232 S N -0.163 115.498 115.700 -0.065 0.000 2.353 232 S HA -0.147 4.322 4.470 -0.001 0.000 0.222 232 S C 1.823 176.345 174.600 -0.130 0.000 1.035 232 S CA 1.420 59.574 58.200 -0.076 0.000 1.025 232 S CB -0.384 62.771 63.200 -0.076 0.000 0.902 232 S HN 0.582 nan 8.310 nan 0.000 0.440 233 L N -0.806 120.290 121.223 -0.212 0.000 1.937 233 L HA -0.130 4.209 4.340 -0.001 0.000 0.213 233 L C 1.795 178.390 176.870 -0.459 0.000 1.077 233 L CA 1.749 56.285 54.840 -0.507 0.000 0.758 233 L CB -0.371 41.218 42.059 -0.783 0.000 0.888 233 L HN 0.383 nan 8.230 nan 0.000 0.433 234 Y N -1.126 119.186 120.300 0.021 0.000 2.467 234 Y HA 0.268 4.817 4.550 -0.001 0.000 0.250 234 Y C 1.467 177.386 175.900 0.031 0.000 1.155 234 Y CA 0.262 58.378 58.100 0.027 0.000 1.249 234 Y CB 0.437 38.916 38.460 0.032 0.000 1.146 234 Y HN 0.382 nan 8.280 nan 0.000 0.524 235 G N 0.078 108.956 108.800 0.130 0.000 2.157 235 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.248 235 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.248 235 G C 0.250 175.221 174.900 0.118 0.000 0.979 235 G CA 0.257 45.415 45.100 0.097 0.000 0.650 235 G HN 0.236 nan 8.290 nan 0.000 0.529 236 T N 1.824 116.476 114.554 0.163 0.000 2.831 236 T HA 0.403 4.753 4.350 -0.001 0.000 0.291 236 T C 0.694 175.525 174.700 0.218 0.000 0.981 236 T CA 0.920 63.137 62.100 0.196 0.000 1.174 236 T CB 1.135 70.157 68.868 0.258 0.000 0.929 236 T HN 0.294 nan 8.240 nan 0.000 0.532 237 S N 2.832 118.649 115.700 0.194 0.000 2.475 237 S HA 0.441 4.910 4.470 -0.001 0.000 0.281 237 S C -0.718 174.038 174.600 0.259 0.000 1.198 237 S CA -0.568 57.743 58.200 0.185 0.000 1.063 237 S CB 0.125 63.380 63.200 0.093 0.000 0.972 237 S HN 0.487 nan 8.310 nan 0.000 0.486 238 Y N 1.280 121.604 120.300 0.039 0.000 2.528 238 Y HA 0.594 5.143 4.550 -0.001 0.000 0.335 238 Y C 0.767 176.716 175.900 0.081 0.000 1.093 238 Y CA -1.073 57.053 58.100 0.044 0.000 1.134 238 Y CB 1.670 40.145 38.460 0.024 0.000 1.253 238 Y HN 0.689 nan 8.280 nan 0.000 0.478 239 S N 0.944 116.734 115.700 0.151 0.000 2.709 239 S HA 0.910 5.379 4.470 -0.001 0.000 0.302 239 S C -1.590 173.112 174.600 0.171 0.000 1.127 239 S CA -0.570 57.694 58.200 0.107 0.000 0.905 239 S CB 2.413 65.577 63.200 -0.061 0.000 1.151 239 S HN 0.646 nan 8.310 nan 0.000 0.510 240 Y N -2.823 117.470 120.300 -0.012 0.000 2.677 240 Y HA 0.884 5.433 4.550 -0.001 0.000 0.334 240 Y C -0.232 175.652 175.900 -0.027 0.000 1.196 240 Y CA -0.525 57.572 58.100 -0.005 0.000 1.059 240 Y CB 0.752 39.236 38.460 0.041 0.000 1.315 240 Y HN 1.408 nan 8.280 nan 0.000 0.455 241 G N -0.152 108.605 108.800 -0.072 0.000 2.324 241 G HA2 0.454 4.413 3.960 -0.001 0.000 0.293 241 G HA3 0.454 4.413 3.960 -0.001 0.000 0.293 241 G C -3.634 170.810 174.900 -0.760 0.000 1.297 241 G CA -1.074 43.850 45.100 -0.294 0.000 0.853 241 G HN 0.514 nan 8.290 nan 0.000 0.535 242 P HA 0.292 nan 4.420 nan 0.000 0.278 242 P C 1.051 178.115 177.300 -0.393 0.000 1.238 242 P CA 0.549 63.166 63.100 -0.805 0.000 0.794 242 P CB 1.260 32.658 31.700 -0.503 0.000 0.955 243 G N 1.218 109.834 108.800 -0.308 0.000 2.408 243 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 243 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 243 G C 1.721 176.535 174.900 -0.143 0.000 1.150 243 G CA 0.491 45.478 45.100 -0.188 0.000 0.776 243 G HN 0.477 nan 8.290 nan 0.000 0.542 244 S N 0.154 115.761 115.700 -0.157 0.000 2.359 244 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 244 S C 2.728 177.314 174.600 -0.023 0.000 1.035 244 S CA 2.297 60.385 58.200 -0.187 0.000 1.018 244 S CB -0.362 62.690 63.200 -0.246 0.000 0.876 244 S HN 0.690 nan 8.310 nan 0.000 0.448 245 T N -2.066 112.518 114.554 0.051 0.000 3.009 245 T HA 0.046 4.395 4.350 -0.001 0.000 0.258 245 T C 1.774 176.464 174.700 -0.016 0.000 1.063 245 T CA 1.200 63.343 62.100 0.072 0.000 1.139 245 T CB -0.748 68.129 68.868 0.015 0.000 0.890 245 T HN 0.254 nan 8.240 nan 0.000 0.471 246 T N 1.723 116.230 114.554 -0.079 0.000 2.833 246 T HA 0.173 4.522 4.350 -0.001 0.000 0.269 246 T C 1.446 176.114 174.700 -0.053 0.000 1.054 246 T CA 1.114 63.157 62.100 -0.095 0.000 1.135 246 T CB -0.205 68.576 68.868 -0.145 0.000 0.869 246 T HN 0.439 nan 8.240 nan 0.000 0.466 247 I N -3.056 117.498 120.570 -0.026 0.000 4.701 247 I HA 0.399 4.568 4.170 -0.001 0.000 0.247 247 I C -0.667 175.532 176.117 0.137 0.000 0.922 247 I CA -0.726 60.589 61.300 0.025 0.000 2.200 247 I CB 0.823 38.822 38.000 -0.002 0.000 1.517 247 I HN 0.015 nan 8.210 nan 0.000 0.478 248 Y N 0.672 120.944 120.300 -0.047 0.000 2.573 248 Y HA 0.336 4.885 4.550 -0.001 0.000 0.328 248 Y C -2.875 172.961 175.900 -0.107 0.000 1.170 248 Y CA -2.052 56.023 58.100 -0.042 0.000 1.078 248 Y CB 1.289 39.728 38.460 -0.035 0.000 1.341 248 Y HN -0.047 nan 8.280 nan 0.000 0.459 249 P HA 0.347 nan 4.420 nan 0.000 0.262 249 P C -1.501 175.708 177.300 -0.152 0.000 1.182 249 P CA 0.674 63.493 63.100 -0.469 0.000 0.761 249 P CB 0.449 31.747 31.700 -0.669 0.000 0.795 250 A N 2.657 125.441 122.820 -0.060 0.000 2.437 250 A HA 0.694 5.014 4.320 -0.001 0.000 0.293 250 A C -0.668 176.957 177.584 0.068 0.000 1.038 250 A CA -0.529 51.520 52.037 0.020 0.000 0.708 250 A CB 1.371 20.399 19.000 0.047 0.000 1.251 250 A HN 0.504 nan 8.150 nan 0.000 0.409 251 A N 0.763 123.617 122.820 0.056 0.000 2.279 251 A HA 0.750 5.069 4.320 -0.001 0.000 0.303 251 A C 1.303 178.936 177.584 0.083 0.000 1.108 251 A CA 0.330 52.413 52.037 0.077 0.000 0.830 251 A CB 0.247 19.218 19.000 -0.049 0.000 1.106 251 A HN 2.808 nan 8.150 nan 0.000 0.493 252 G N -0.137 108.753 108.800 0.149 0.000 2.141 252 G HA2 0.059 4.018 3.960 -0.001 0.000 0.242 252 G HA3 0.059 4.018 3.960 -0.001 0.000 0.242 252 G C 0.732 175.860 174.900 0.381 0.000 0.982 252 G CA 0.476 45.738 45.100 0.270 0.000 0.662 252 G HN 1.816 nan 8.290 nan 0.000 0.527 253 G N -0.061 108.922 108.800 0.305 0.000 2.503 253 G HA2 0.582 4.542 3.960 -0.001 0.000 0.257 253 G HA3 0.582 4.542 3.960 -0.001 0.000 0.257 253 G C 1.226 176.202 174.900 0.126 0.000 1.214 253 G CA 0.874 46.128 45.100 0.257 0.000 0.839 253 G HN 1.231 nan 8.290 nan 0.000 0.559 254 S N 0.314 115.912 115.700 -0.170 0.000 2.423 254 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 254 S C 1.726 176.194 174.600 -0.220 0.000 1.014 254 S CA 1.582 59.403 58.200 -0.630 0.000 0.965 254 S CB -0.194 62.475 63.200 -0.885 0.000 0.785 254 S HN 0.697 nan 8.310 nan 0.000 0.495 255 D N 2.048 122.469 120.400 0.036 0.000 2.117 255 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 255 D C 1.172 177.524 176.300 0.086 0.000 0.987 255 D CA 1.419 55.509 54.000 0.150 0.000 0.829 255 D CB -0.851 40.070 40.800 0.201 0.000 0.961 255 D HN 0.283 nan 8.370 nan 0.000 0.460 256 D N -0.506 119.978 120.400 0.139 0.000 2.123 256 D HA -0.067 4.572 4.640 -0.001 0.000 0.200 256 D C 1.676 178.179 176.300 0.338 0.000 0.976 256 D CA 0.605 54.763 54.000 0.263 0.000 0.831 256 D CB -0.612 40.489 40.800 0.502 0.000 0.974 256 D HN 0.377 nan 8.370 nan 0.000 0.469 257 W N 2.046 123.399 121.300 0.089 0.000 2.378 257 W HA -0.061 4.598 4.660 -0.001 0.000 0.313 257 W C 2.354 178.850 176.519 -0.038 0.000 1.197 257 W CA 2.221 59.599 57.345 0.056 0.000 1.304 257 W CB -0.505 28.967 29.460 0.021 0.000 1.148 257 W HN -0.052 nan 8.180 nan 0.000 0.494 258 A N -0.351 122.249 122.820 -0.366 0.000 1.892 258 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 258 A C 1.948 179.295 177.584 -0.395 0.000 1.188 258 A CA 1.939 53.598 52.037 -0.630 0.000 0.631 258 A CB -1.749 16.850 19.000 -0.667 0.000 0.822 258 A HN 0.589 nan 8.150 nan 0.000 0.447 259 Y N 1.200 121.340 120.300 -0.266 0.000 2.128 259 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 259 Y C 2.135 177.933 175.900 -0.170 0.000 1.154 259 Y CA 2.288 60.265 58.100 -0.205 0.000 1.149 259 Y CB -0.187 38.148 38.460 -0.208 0.000 0.976 259 Y HN 0.331 nan 8.280 nan 0.000 0.505 260 N N -0.026 118.691 118.700 0.028 0.000 2.520 260 N HA -0.125 4.614 4.740 -0.001 0.000 0.185 260 N C 1.241 176.602 175.510 -0.248 0.000 1.068 260 N CA 0.815 53.867 53.050 0.003 0.000 0.911 260 N CB -0.165 38.419 38.487 0.162 0.000 0.961 260 N HN 0.524 nan 8.380 nan 0.000 0.446 261 Q N -0.637 118.887 119.800 -0.460 0.000 2.472 261 Q HA 0.133 4.473 4.340 -0.001 0.000 0.208 261 Q C 1.067 176.858 176.000 -0.347 0.000 0.958 261 Q CA 0.504 56.023 55.803 -0.475 0.000 0.932 261 Q CB 0.235 28.555 28.738 -0.698 0.000 1.007 261 Q HN 0.436 nan 8.270 nan 0.000 0.508 262 G N 0.624 109.193 108.800 -0.385 0.000 2.159 262 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.170 262 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.170 262 G C 0.035 174.709 174.900 -0.377 0.000 1.007 262 G CA -0.451 44.435 45.100 -0.357 0.000 0.672 262 G HN 0.276 nan 8.290 nan 0.000 0.507 263 I N 1.636 121.963 120.570 -0.405 0.000 2.269 263 I HA 0.200 4.369 4.170 -0.001 0.000 0.293 263 I C 1.565 177.454 176.117 -0.380 0.000 1.106 263 I CA -0.446 60.691 61.300 -0.272 0.000 1.248 263 I CB 0.946 38.867 38.000 -0.133 0.000 1.444 263 I HN 0.032 nan 8.210 nan 0.000 0.497 264 K N 4.318 124.436 120.400 -0.470 0.000 2.280 264 K HA -0.100 4.219 4.320 -0.001 0.000 0.202 264 K C -0.447 175.833 176.600 -0.533 0.000 1.047 264 K CA 1.266 57.167 56.287 -0.642 0.000 0.942 264 K CB -0.035 31.963 32.500 -0.837 0.000 0.739 264 K HN 0.430 nan 8.250 nan 0.000 0.457 265 Y N 0.040 120.345 120.300 0.010 0.000 2.575 265 Y HA 0.278 4.827 4.550 -0.001 0.000 0.326 265 Y C -0.337 175.537 175.900 -0.043 0.000 0.979 265 Y CA -0.824 57.256 58.100 -0.034 0.000 1.286 265 Y CB 1.635 40.189 38.460 0.156 0.000 1.093 265 Y HN -0.264 nan 8.280 nan 0.000 0.501 266 S N 4.489 120.093 115.700 -0.161 0.000 2.659 266 S HA 0.770 5.239 4.470 -0.001 0.000 0.312 266 S C -1.290 173.129 174.600 -0.302 0.000 1.114 266 S CA -0.425 57.776 58.200 0.003 0.000 1.063 266 S CB 0.070 63.367 63.200 0.161 0.000 0.996 266 S HN 0.377 nan 8.310 nan 0.000 0.478 267 F N 1.612 121.737 119.950 0.291 0.000 2.577 267 F HA 0.522 5.048 4.527 -0.001 0.000 0.318 267 F C 0.583 176.524 175.800 0.234 0.000 1.065 267 F CA -0.652 57.489 58.000 0.235 0.000 0.929 267 F CB 2.321 41.477 39.000 0.261 0.000 1.237 267 F HN 0.254 nan 8.300 nan 0.000 0.468 268 T N 2.483 117.241 114.554 0.341 0.000 2.823 268 T HA 0.567 4.917 4.350 -0.001 0.000 0.279 268 T C -1.134 173.726 174.700 0.266 0.000 0.998 268 T CA -0.390 61.884 62.100 0.290 0.000 0.994 268 T CB 0.582 69.507 68.868 0.094 0.000 0.960 268 T HN 0.143 nan 8.240 nan 0.000 0.448 269 F N 2.059 122.108 119.950 0.165 0.000 2.443 269 F HA 0.395 4.922 4.527 -0.001 0.000 0.335 269 F C 0.739 176.646 175.800 0.178 0.000 1.104 269 F CA -1.104 56.994 58.000 0.163 0.000 1.013 269 F CB 1.460 40.515 39.000 0.092 0.000 1.136 269 F HN 0.353 nan 8.300 nan 0.000 0.470 270 E N 5.198 125.558 120.200 0.267 0.000 2.073 270 E HA 0.319 4.668 4.350 -0.001 0.000 0.269 270 E C -0.043 176.658 176.600 0.169 0.000 0.917 270 E CA -0.195 56.314 56.400 0.181 0.000 0.757 270 E CB 1.466 31.176 29.700 0.017 0.000 1.111 270 E HN 0.552 nan 8.360 nan 0.000 0.410 271 L N 1.432 122.801 121.223 0.243 0.000 2.671 271 L HA 0.312 4.651 4.340 -0.001 0.000 0.188 271 L C 1.376 178.333 176.870 0.145 0.000 1.165 271 L CA -0.602 54.391 54.840 0.256 0.000 0.926 271 L CB 0.071 42.272 42.059 0.237 0.000 1.664 271 L HN 0.265 nan 8.230 nan 0.000 0.512 272 R N 0.170 120.773 120.500 0.172 0.000 2.774 272 R HA 0.020 4.359 4.340 -0.001 0.000 0.269 272 R C -0.565 175.818 176.300 0.138 0.000 1.068 272 R CA -0.329 55.846 56.100 0.126 0.000 1.180 272 R CB 0.291 30.672 30.300 0.136 0.000 1.077 272 R HN 0.622 nan 8.270 nan 0.000 0.513 273 D N 0.164 120.611 120.400 0.078 0.000 2.415 273 D HA 0.100 4.739 4.640 -0.001 0.000 0.265 273 D C -0.012 176.329 176.300 0.068 0.000 1.206 273 D CA -0.210 53.819 54.000 0.048 0.000 1.113 273 D CB 0.275 41.095 40.800 0.035 0.000 1.192 273 D HN 0.258 nan 8.370 nan 0.000 0.586 274 K N -1.774 118.629 120.400 0.005 0.000 2.478 274 K HA 0.476 4.795 4.320 -0.001 0.000 0.205 274 K C 0.170 176.792 176.600 0.037 0.000 1.033 274 K CA 0.123 56.452 56.287 0.069 0.000 1.091 274 K CB 1.334 33.832 32.500 -0.004 0.000 0.844 274 K HN 0.609 nan 8.250 nan 0.000 0.507 275 G N 1.331 110.017 108.800 -0.190 0.000 2.370 275 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.174 275 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.174 275 G C 0.713 175.398 174.900 -0.357 0.000 1.002 275 G CA -0.033 44.864 45.100 -0.338 0.000 0.730 275 G HN 0.212 nan 8.290 nan 0.000 0.497 276 R N -0.445 119.836 120.500 -0.365 0.000 2.096 276 R HA 0.170 4.509 4.340 -0.001 0.000 0.235 276 R C 1.654 177.552 176.300 -0.669 0.000 1.127 276 R CA 2.324 58.101 56.100 -0.540 0.000 0.968 276 R CB -0.242 29.639 30.300 -0.698 0.000 0.861 276 R HN 0.376 nan 8.270 nan 0.000 0.440 277 F N -1.297 118.503 119.950 -0.251 0.000 2.778 277 F HA 0.415 4.941 4.527 -0.001 0.000 0.314 277 F C 1.566 177.124 175.800 -0.404 0.000 1.073 277 F CA 0.392 58.247 58.000 -0.242 0.000 1.218 277 F CB 0.305 39.208 39.000 -0.161 0.000 1.037 277 F HN 0.303 nan 8.300 nan 0.000 0.594 278 G N 1.347 109.794 108.800 -0.588 0.000 2.596 278 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.304 278 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.304 278 G C 0.928 175.384 174.900 -0.740 0.000 1.189 278 G CA 0.694 44.953 45.100 -1.403 0.000 0.986 278 G HN 0.147 nan 8.290 nan 0.000 0.548 279 F N 0.828 120.680 119.950 -0.164 0.000 2.325 279 F HA 0.182 4.708 4.527 -0.001 0.000 0.299 279 F C 2.327 178.046 175.800 -0.135 0.000 1.090 279 F CA 1.304 59.290 58.000 -0.024 0.000 1.392 279 F CB -0.146 38.836 39.000 -0.030 0.000 1.053 279 F HN 0.153 nan 8.300 nan 0.000 0.521 280 V N 2.022 121.932 119.914 -0.007 0.000 3.067 280 V HA 0.099 4.218 4.120 -0.001 0.000 0.388 280 V C 0.081 176.121 176.094 -0.091 0.000 1.330 280 V CA -0.410 61.827 62.300 -0.105 0.000 1.501 280 V CB -0.852 30.912 31.823 -0.098 0.000 1.382 280 V HN 0.007 nan 8.190 nan 0.000 0.532 281 L N 4.947 126.149 121.223 -0.035 0.000 2.455 281 L HA 0.389 4.728 4.340 -0.001 0.000 0.272 281 L C -1.758 175.087 176.870 -0.041 0.000 1.174 281 L CA -1.120 53.688 54.840 -0.053 0.000 0.869 281 L CB 0.552 42.681 42.059 0.116 0.000 1.130 281 L HN 0.173 nan 8.230 nan 0.000 0.474 282 P HA 0.144 nan 4.420 nan 0.000 0.281 282 P C -0.213 177.053 177.300 -0.057 0.000 1.249 282 P CA -0.373 62.641 63.100 -0.143 0.000 0.810 282 P CB 0.778 32.277 31.700 -0.334 0.000 1.008 283 E N 0.484 120.646 120.200 -0.063 0.000 2.209 283 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 283 E C 1.790 178.290 176.600 -0.167 0.000 0.993 283 E CA 1.593 57.844 56.400 -0.249 0.000 0.819 283 E CB -0.221 29.350 29.700 -0.216 0.000 0.745 283 E HN 0.528 nan 8.360 nan 0.000 0.477 284 S N 0.438 116.068 115.700 -0.116 0.000 2.469 284 S HA -0.177 4.292 4.470 -0.001 0.000 0.238 284 S C 1.624 176.163 174.600 -0.102 0.000 0.998 284 S CA 0.850 58.993 58.200 -0.094 0.000 0.957 284 S CB -0.020 63.133 63.200 -0.078 0.000 0.764 284 S HN 0.257 nan 8.310 nan 0.000 0.514 285 Q N -0.202 119.533 119.800 -0.108 0.000 2.247 285 Q HA 0.391 4.730 4.340 -0.001 0.000 0.204 285 Q C 1.396 177.332 176.000 -0.107 0.000 0.872 285 Q CA -0.194 55.549 55.803 -0.099 0.000 0.951 285 Q CB 0.009 28.713 28.738 -0.056 0.000 1.099 285 Q HN 0.592 nan 8.270 nan 0.000 0.501 286 I N 0.835 121.326 120.570 -0.133 0.000 2.127 286 I HA -0.362 3.807 4.170 -0.001 0.000 0.241 286 I C 2.616 178.539 176.117 -0.323 0.000 1.075 286 I CA 1.632 62.834 61.300 -0.165 0.000 1.334 286 I CB -0.161 37.728 38.000 -0.185 0.000 1.040 286 I HN 0.337 nan 8.210 nan 0.000 0.405 287 Q N 1.102 120.701 119.800 -0.335 0.000 2.016 287 Q HA -0.197 4.142 4.340 -0.001 0.000 0.200 287 Q C 2.357 178.123 176.000 -0.389 0.000 0.978 287 Q CA 1.811 57.281 55.803 -0.554 0.000 0.833 287 Q CB -0.149 28.492 28.738 -0.160 0.000 0.895 287 Q HN 0.482 nan 8.270 nan 0.000 0.427 288 A N 0.388 123.076 122.820 -0.221 0.000 1.892 288 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 288 A C 2.269 179.802 177.584 -0.086 0.000 1.188 288 A CA 2.217 54.127 52.037 -0.212 0.000 0.631 288 A CB -1.294 17.360 19.000 -0.577 0.000 0.822 288 A HN 0.560 nan 8.150 nan 0.000 0.447 289 T N -0.997 113.479 114.554 -0.131 0.000 2.720 289 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 289 T C 1.867 176.539 174.700 -0.047 0.000 1.037 289 T CA 1.673 63.753 62.100 -0.035 0.000 1.144 289 T CB -0.622 68.247 68.868 0.001 0.000 0.864 289 T HN 0.598 nan 8.240 nan 0.000 0.444 290 C N 1.036 120.197 119.300 -0.232 0.000 2.467 290 C HA 0.037 4.496 4.460 -0.001 0.000 0.279 290 C C 2.888 177.820 174.990 -0.097 0.000 1.347 290 C CA 0.043 58.921 59.018 -0.233 0.000 1.748 290 C CB -1.007 26.129 27.740 -1.006 0.000 1.977 290 C HN 0.600 nan 8.230 nan 0.000 0.501 291 Q N 1.226 120.961 119.800 -0.108 0.000 2.020 291 Q HA -0.232 4.108 4.340 -0.001 0.000 0.202 291 Q C 2.242 178.337 176.000 0.157 0.000 0.982 291 Q CA 2.053 57.954 55.803 0.163 0.000 0.838 291 Q CB -0.319 28.559 28.738 0.234 0.000 0.899 291 Q HN 0.814 nan 8.270 nan 0.000 0.423 292 E N 0.034 120.330 120.200 0.160 0.000 2.153 292 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 292 E C 1.567 178.180 176.600 0.021 0.000 0.988 292 E CA 1.587 58.037 56.400 0.084 0.000 0.811 292 E CB -0.244 29.544 29.700 0.146 0.000 0.746 292 E HN 0.172 nan 8.360 nan 0.000 0.466 293 T N 0.700 115.260 114.554 0.010 0.000 2.904 293 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 293 T C 1.606 176.322 174.700 0.027 0.000 1.059 293 T CA 1.205 63.229 62.100 -0.126 0.000 1.137 293 T CB -0.153 68.414 68.868 -0.502 0.000 0.879 293 T HN 0.062 nan 8.240 nan 0.000 0.467 294 M N 1.196 120.948 119.600 0.254 0.000 2.213 294 M HA 0.089 4.568 4.480 -0.001 0.000 0.263 294 M C 1.781 178.222 176.300 0.235 0.000 1.062 294 M CA 1.268 56.793 55.300 0.374 0.000 1.105 294 M CB -0.793 32.040 32.600 0.389 0.000 1.385 294 M HN 0.205 nan 8.290 nan 0.000 0.417 295 L N -1.315 119.997 121.223 0.149 0.000 2.056 295 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 295 L C 2.440 179.375 176.870 0.108 0.000 1.078 295 L CA 1.150 56.056 54.840 0.109 0.000 0.749 295 L CB -1.185 40.901 42.059 0.044 0.000 0.901 295 L HN 0.334 nan 8.230 nan 0.000 0.433 296 A N -0.351 122.502 122.820 0.056 0.000 1.929 296 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 296 A C 2.335 180.002 177.584 0.138 0.000 1.176 296 A CA 1.156 53.235 52.037 0.069 0.000 0.628 296 A CB -0.611 18.429 19.000 0.067 0.000 0.816 296 A HN 0.169 nan 8.150 nan 0.000 0.444 297 V N 0.557 120.533 119.914 0.103 0.000 2.295 297 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 297 V C 2.428 178.631 176.094 0.181 0.000 1.049 297 V CA 2.297 64.664 62.300 0.112 0.000 1.024 297 V CB -0.631 31.287 31.823 0.159 0.000 0.648 297 V HN 0.529 nan 8.190 nan 0.000 0.447 298 K N -1.003 119.540 120.400 0.238 0.000 2.097 298 K HA -0.199 4.120 4.320 -0.001 0.000 0.205 298 K C 2.163 178.866 176.600 0.171 0.000 1.050 298 K CA 1.732 58.188 56.287 0.282 0.000 0.938 298 K CB -0.381 32.336 32.500 0.361 0.000 0.718 298 K HN 0.552 nan 8.250 nan 0.000 0.442 299 Y N 1.919 122.267 120.300 0.080 0.000 2.070 299 Y HA -0.269 4.280 4.550 -0.001 0.000 0.280 299 Y C 2.110 178.021 175.900 0.019 0.000 1.148 299 Y CA 1.310 59.431 58.100 0.035 0.000 1.125 299 Y CB -0.454 37.995 38.460 -0.019 0.000 0.975 299 Y HN -0.271 nan 8.280 nan 0.000 0.492 300 V N -0.358 119.644 119.914 0.146 0.000 2.490 300 V HA -0.302 3.817 4.120 -0.001 0.000 0.250 300 V C 2.207 178.283 176.094 -0.030 0.000 1.061 300 V CA 2.323 64.657 62.300 0.056 0.000 1.064 300 V CB -1.005 30.844 31.823 0.044 0.000 0.670 300 V HN 0.522 nan 8.190 nan 0.000 0.461 301 T N -0.367 114.125 114.554 -0.103 0.000 2.777 301 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 301 T C 1.892 176.354 174.700 -0.397 0.000 1.040 301 T CA 1.620 63.545 62.100 -0.292 0.000 1.141 301 T CB -0.394 68.188 68.868 -0.476 0.000 0.868 301 T HN 0.567 nan 8.240 nan 0.000 0.444 302 N N -0.212 118.301 118.700 -0.311 0.000 2.142 302 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 302 N C 1.852 177.314 175.510 -0.080 0.000 1.023 302 N CA 0.935 53.957 53.050 -0.046 0.000 0.852 302 N CB -0.164 38.351 38.487 0.047 0.000 0.998 302 N HN 0.395 nan 8.380 nan 0.000 0.424 303 Y N 1.897 122.028 120.300 -0.282 0.000 2.070 303 Y HA -0.221 4.328 4.550 -0.001 0.000 0.280 303 Y C 2.586 178.429 175.900 -0.096 0.000 1.148 303 Y CA 2.329 60.297 58.100 -0.220 0.000 1.125 303 Y CB -0.801 37.457 38.460 -0.336 0.000 0.975 303 Y HN 0.005 nan 8.280 nan 0.000 0.492 304 T N 1.537 116.048 114.554 -0.072 0.000 2.759 304 T HA -0.234 4.115 4.350 -0.001 0.000 0.269 304 T C 2.050 176.724 174.700 -0.043 0.000 1.042 304 T CA 1.531 63.553 62.100 -0.130 0.000 1.140 304 T CB -0.660 68.152 68.868 -0.093 0.000 0.864 304 T HN 0.382 nan 8.240 nan 0.000 0.455 305 L N 1.309 122.498 121.223 -0.056 0.000 2.042 305 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 305 L C 2.437 179.287 176.870 -0.034 0.000 1.076 305 L CA 1.675 56.504 54.840 -0.018 0.000 0.749 305 L CB -0.349 41.738 42.059 0.047 0.000 0.893 305 L HN 0.510 nan 8.230 nan 0.000 0.432 306 E N -2.123 118.034 120.200 -0.071 0.000 2.403 306 E HA -0.106 4.243 4.350 -0.001 0.000 0.187 306 E C -0.203 176.052 176.600 -0.574 0.000 1.073 306 E CA 0.141 56.404 56.400 -0.228 0.000 0.888 306 E CB -0.048 29.520 29.700 -0.219 0.000 1.035 306 E HN 0.579 nan 8.360 nan 0.000 0.471 307 H N 0.028 118.965 119.070 -0.220 0.000 2.767 307 H HA 0.339 4.895 4.556 -0.001 0.000 0.235 307 H C -0.348 174.979 175.328 -0.001 0.000 1.256 307 H CA -0.340 55.627 56.048 -0.133 0.000 0.957 307 H CB 0.242 29.897 29.762 -0.178 0.000 2.117 307 H HN 0.042 nan 8.280 nan 0.000 0.602 308 L N 0.000 121.242 121.223 0.031 0.000 2.949 308 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 308 L CA 0.000 54.876 54.840 0.060 0.000 0.813 308 L CB 0.000 42.073 42.059 0.024 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502