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 3hgj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALLFTPLELG GLRLKNRLAM SPMCQYSATL EGEVTDWHLL HYPTRALGGV DATA SEQUENCE GLILVEATAV EPLGRISPYD LGIWSEDHLP GLKELARRIR EAGAVPGIQL DATA SEQUENCE AHAGRKAGTA RPWEGGKPLG WRVVGPSPIP FDEGYPVPEP LDEAGMERIL DATA SEQUENCE QAFVEGARRA LRAGFQVIEL HMAHGYLLSS FLSPLSNQRT DAYGGSLENR DATA SEQUENCE MRFPLQVAQA VREVVPRELP LFVRVSATDW GEGGWSLEDT LAFARRLKEL DATA SEQUENCE GVDLLDCSSG GVVLRVRIPL APGFQVPFAD AVRKRVGLRT GAVGLITTPE DATA SEQUENCE QAETLLQAGS ADLVLLGRVL LRDPYFPLRA AKALGVAPEV PPQYQRGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.658 177.584 0.124 0.000 1.274 2 A CA 0.000 52.110 52.037 0.122 0.000 0.836 2 A CB 0.000 19.113 19.000 0.188 0.000 0.831 3 L N 1.580 122.852 121.223 0.081 0.000 2.083 3 L HA -0.161 4.178 4.340 -0.003 0.000 0.209 3 L C 2.369 179.252 176.870 0.020 0.000 1.083 3 L CA 1.188 56.056 54.840 0.048 0.000 0.752 3 L CB -0.308 41.767 42.059 0.028 0.000 0.899 3 L HN 0.844 nan 8.230 nan 0.000 0.433 4 L N -0.764 120.470 121.223 0.019 0.000 2.137 4 L HA -0.215 4.123 4.340 -0.003 0.000 0.213 4 L C 1.264 177.880 176.870 -0.423 0.000 1.085 4 L CA 1.972 56.714 54.840 -0.163 0.000 0.760 4 L CB -0.377 41.616 42.059 -0.111 0.000 0.893 4 L HN 0.115 nan 8.230 nan 0.000 0.434 5 F N -1.572 118.394 119.950 0.027 0.000 2.791 5 F HA 0.238 4.763 4.527 -0.003 0.000 0.308 5 F C 0.772 176.580 175.800 0.013 0.000 1.138 5 F CA -0.436 57.575 58.000 0.018 0.000 1.294 5 F CB -0.256 38.748 39.000 0.008 0.000 0.975 5 F HN -0.091 nan 8.300 nan 0.000 0.512 6 T N -1.253 113.359 114.554 0.095 0.000 2.799 6 T HA 0.486 4.835 4.350 -0.003 0.000 0.286 6 T C -2.684 172.034 174.700 0.031 0.000 0.973 6 T CA -2.584 59.555 62.100 0.064 0.000 1.035 6 T CB 1.681 70.577 68.868 0.047 0.000 0.932 6 T HN -0.217 nan 8.240 nan 0.000 0.469 7 P HA 0.252 nan 4.420 nan 0.000 0.268 7 P C -0.897 176.412 177.300 0.015 0.000 1.208 7 P CA -0.583 62.531 63.100 0.023 0.000 0.777 7 P CB 0.325 32.040 31.700 0.025 0.000 0.875 8 L N 2.084 123.316 121.223 0.015 0.000 2.356 8 L HA 0.368 4.706 4.340 -0.003 0.000 0.277 8 L C -0.547 176.338 176.870 0.025 0.000 0.996 8 L CA -0.467 54.383 54.840 0.016 0.000 0.822 8 L CB 1.309 43.377 42.059 0.016 0.000 1.256 8 L HN 0.195 nan 8.230 nan 0.000 0.413 9 E N 6.637 126.850 120.200 0.022 0.000 2.229 9 E HA 0.482 4.831 4.350 -0.003 0.000 0.283 9 E C -1.131 175.490 176.600 0.035 0.000 1.030 9 E CA -0.150 56.265 56.400 0.025 0.000 0.836 9 E CB 1.574 31.285 29.700 0.017 0.000 1.068 9 E HN 0.569 nan 8.360 nan 0.000 0.401 10 L N 1.263 122.515 121.223 0.049 0.000 2.455 10 L HA 0.490 4.828 4.340 -0.003 0.000 0.264 10 L C 0.907 177.811 176.870 0.058 0.000 0.968 10 L CA -0.588 54.294 54.840 0.070 0.000 0.827 10 L CB 2.104 44.244 42.059 0.136 0.000 1.317 10 L HN 0.791 nan 8.230 nan 0.000 0.407 11 G N 2.336 111.166 108.800 0.050 0.000 2.622 11 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.307 11 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.307 11 G C 0.676 175.588 174.900 0.021 0.000 1.226 11 G CA 0.384 45.503 45.100 0.032 0.000 0.997 11 G HN 1.089 nan 8.290 nan 0.000 0.551 12 G N -0.239 108.569 108.800 0.014 0.000 3.453 12 G HA2 0.629 4.588 3.960 -0.003 0.000 0.263 12 G HA3 0.629 4.588 3.960 -0.003 0.000 0.263 12 G C 0.362 175.267 174.900 0.007 0.000 1.060 12 G CA 0.990 46.095 45.100 0.009 0.000 0.793 12 G HN 1.372 nan 8.290 nan 0.000 0.532 13 L N -2.388 118.842 121.223 0.011 0.000 2.335 13 L HA 0.873 5.211 4.340 -0.003 0.000 0.268 13 L C -0.261 176.619 176.870 0.016 0.000 1.016 13 L CA -2.036 52.809 54.840 0.009 0.000 0.805 13 L CB 1.156 43.216 42.059 0.003 0.000 1.311 13 L HN -0.073 nan 8.230 nan 0.000 0.456 14 R N 1.087 121.595 120.500 0.013 0.000 2.483 14 R HA 0.647 4.985 4.340 -0.003 0.000 0.303 14 R C -1.514 174.797 176.300 0.018 0.000 0.987 14 R CA -0.570 55.540 56.100 0.017 0.000 0.881 14 R CB 0.982 31.289 30.300 0.013 0.000 1.177 14 R HN 0.846 nan 8.270 nan 0.000 0.451 15 L N 5.194 126.432 121.223 0.026 0.000 2.417 15 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 15 L C 1.537 178.419 176.870 0.020 0.000 1.158 15 L CA -0.156 54.699 54.840 0.025 0.000 0.819 15 L CB 1.145 43.225 42.059 0.036 0.000 1.112 15 L HN 0.759 nan 8.230 nan 0.000 0.458 16 K N 0.849 121.262 120.400 0.022 0.000 2.288 16 K HA -0.023 4.296 4.320 -0.003 0.000 0.201 16 K C 0.143 176.764 176.600 0.035 0.000 1.048 16 K CA 0.750 57.056 56.287 0.032 0.000 0.956 16 K CB -0.037 32.486 32.500 0.038 0.000 0.746 16 K HN 0.792 nan 8.250 nan 0.000 0.461 17 N N -0.891 117.808 118.700 -0.002 0.000 3.277 17 N HA 0.193 4.931 4.740 -0.003 0.000 0.278 17 N C -0.722 174.729 175.510 -0.098 0.000 1.544 17 N CA -1.158 51.846 53.050 -0.076 0.000 0.869 17 N CB 0.667 39.041 38.487 -0.187 0.000 1.584 17 N HN -0.184 nan 8.380 nan 0.000 0.564 18 R N -0.269 120.127 120.500 -0.173 0.000 2.515 18 R HA 0.390 4.729 4.340 -0.003 0.000 0.294 18 R C -0.425 175.817 176.300 -0.097 0.000 1.021 18 R CA -0.198 55.840 56.100 -0.104 0.000 1.081 18 R CB -0.697 29.549 30.300 -0.091 0.000 1.263 18 R HN 0.498 nan 8.270 nan 0.000 0.557 19 L N 1.145 122.297 121.223 -0.118 0.000 2.282 19 L HA 0.583 4.921 4.340 -0.003 0.000 0.288 19 L C -0.073 176.809 176.870 0.021 0.000 1.033 19 L CA -0.768 54.044 54.840 -0.046 0.000 0.807 19 L CB 1.774 43.801 42.059 -0.053 0.000 1.209 19 L HN 0.012 nan 8.230 nan 0.000 0.423 20 A N 4.689 127.539 122.820 0.050 0.000 2.374 20 A HA 0.642 4.961 4.320 -0.003 0.000 0.317 20 A C -0.649 176.989 177.584 0.091 0.000 1.094 20 A CA -0.656 51.431 52.037 0.083 0.000 0.765 20 A CB 1.751 20.822 19.000 0.118 0.000 1.268 20 A HN 0.759 nan 8.150 nan 0.000 0.438 21 M N 2.593 122.258 119.600 0.108 0.000 2.143 21 M HA 0.248 4.726 4.480 -0.003 0.000 0.348 21 M C 0.372 176.757 176.300 0.141 0.000 1.375 21 M CA 0.062 55.437 55.300 0.125 0.000 1.124 21 M CB 0.383 33.075 32.600 0.154 0.000 1.669 21 M HN 0.793 nan 8.290 nan 0.000 0.469 22 S N 6.738 122.517 115.700 0.132 0.000 2.572 22 S HA 0.359 4.827 4.470 -0.003 0.000 0.279 22 S C -2.272 172.430 174.600 0.170 0.000 1.341 22 S CA -1.175 57.107 58.200 0.136 0.000 1.043 22 S CB 0.494 63.768 63.200 0.123 0.000 0.887 22 S HN 0.539 nan 8.310 nan 0.000 0.516 23 P HA 0.117 nan 4.420 nan 0.000 0.267 23 P C -1.090 176.331 177.300 0.202 0.000 1.205 23 P CA 0.351 63.551 63.100 0.166 0.000 0.765 23 P CB 0.143 31.896 31.700 0.089 0.000 0.828 24 M N 2.968 122.719 119.600 0.253 0.000 2.098 24 M HA 0.164 4.643 4.480 -0.003 0.000 0.265 24 M C -0.535 175.879 176.300 0.189 0.000 0.940 24 M CA -0.522 54.917 55.300 0.231 0.000 1.007 24 M CB 1.448 34.197 32.600 0.248 0.000 1.823 24 M HN 0.244 nan 8.290 nan 0.000 0.453 25 C N 3.155 122.511 119.300 0.093 0.000 2.334 25 C HA -0.065 4.393 4.460 -0.003 0.000 0.395 25 C C 1.594 176.513 174.990 -0.119 0.000 1.507 25 C CA 0.425 59.357 59.018 -0.143 0.000 1.494 25 C CB -0.264 27.230 27.740 -0.410 0.000 2.509 25 C HN 0.730 nan 8.230 nan 0.000 0.599 26 Q N 1.340 121.078 119.800 -0.103 0.000 2.281 26 Q HA 0.094 4.432 4.340 -0.003 0.000 0.215 26 Q C 0.374 176.497 176.000 0.206 0.000 0.867 26 Q CA 0.027 55.874 55.803 0.074 0.000 0.940 26 Q CB -0.021 28.751 28.738 0.057 0.000 1.111 26 Q HN 0.923 nan 8.270 nan 0.000 0.513 27 Y N 0.123 120.528 120.300 0.174 0.000 3.054 27 Y HA -0.280 4.269 4.550 -0.003 0.000 0.210 27 Y C 0.543 176.520 175.900 0.128 0.000 1.212 27 Y CA 0.870 59.053 58.100 0.139 0.000 1.118 27 Y CB -2.583 35.840 38.460 -0.062 0.000 1.292 27 Y HN -0.064 nan 8.280 nan 0.000 0.533 28 S N -1.955 113.871 115.700 0.210 0.000 2.846 28 S HA 0.610 5.078 4.470 -0.003 0.000 0.249 28 S C 1.016 175.800 174.600 0.308 0.000 1.028 28 S CA -0.055 58.196 58.200 0.086 0.000 1.043 28 S CB 0.359 63.377 63.200 -0.304 0.000 0.990 28 S HN 0.610 nan 8.310 nan 0.000 0.564 29 A N 2.248 125.350 122.820 0.470 0.000 2.296 29 A HA 0.621 4.940 4.320 -0.003 0.000 0.264 29 A C 0.935 178.754 177.584 0.392 0.000 1.097 29 A CA -0.313 51.996 52.037 0.453 0.000 0.811 29 A CB -0.185 18.978 19.000 0.272 0.000 1.072 29 A HN 0.395 nan 8.150 nan 0.000 0.495 30 T N -1.076 113.652 114.554 0.290 0.000 2.748 30 T HA 0.282 4.631 4.350 -0.003 0.000 0.304 30 T C 1.143 175.961 174.700 0.197 0.000 1.041 30 T CA -0.154 62.099 62.100 0.255 0.000 1.033 30 T CB 0.064 69.032 68.868 0.168 0.000 0.995 30 T HN 0.410 nan 8.240 nan 0.000 0.536 31 L N 0.326 121.619 121.223 0.116 0.000 2.349 31 L HA -0.073 4.265 4.340 -0.003 0.000 0.220 31 L C 2.328 179.246 176.870 0.079 0.000 1.130 31 L CA 1.189 56.015 54.840 -0.022 0.000 0.791 31 L CB -0.516 41.514 42.059 -0.048 0.000 0.918 31 L HN 0.699 nan 8.230 nan 0.000 0.444 32 E N 0.093 120.365 120.200 0.120 0.000 2.489 32 E HA 0.073 4.421 4.350 -0.003 0.000 0.193 32 E C 1.469 178.175 176.600 0.176 0.000 1.057 32 E CA 0.716 57.216 56.400 0.167 0.000 0.866 32 E CB 0.229 29.977 29.700 0.080 0.000 0.916 32 E HN 0.439 nan 8.360 nan 0.000 0.500 33 G N 1.964 110.846 108.800 0.136 0.000 2.147 33 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.244 33 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.244 33 G C 0.024 174.901 174.900 -0.039 0.000 1.005 33 G CA 0.289 45.383 45.100 -0.010 0.000 0.713 33 G HN 0.308 nan 8.290 nan 0.000 0.515 34 E N -0.538 119.707 120.200 0.073 0.000 2.349 34 E HA 0.430 4.779 4.350 -0.003 0.000 0.265 34 E C 0.832 177.467 176.600 0.058 0.000 1.064 34 E CA -0.679 55.766 56.400 0.074 0.000 0.886 34 E CB 1.313 31.064 29.700 0.086 0.000 1.036 34 E HN 0.089 nan 8.360 nan 0.000 0.413 35 V N 2.906 122.825 119.914 0.009 0.000 2.673 35 V HA 0.021 4.139 4.120 -0.003 0.000 0.303 35 V C 0.680 176.922 176.094 0.245 0.000 1.046 35 V CA 0.432 62.747 62.300 0.025 0.000 1.126 35 V CB 0.796 32.624 31.823 0.009 0.000 0.934 35 V HN 0.828 nan 8.190 nan 0.000 0.487 36 T N 0.090 114.962 114.554 0.530 0.000 2.883 36 T HA 0.331 4.679 4.350 -0.003 0.000 0.284 36 T C 0.718 175.609 174.700 0.319 0.000 1.041 36 T CA -0.721 61.600 62.100 0.368 0.000 1.007 36 T CB 1.390 70.463 68.868 0.342 0.000 1.220 36 T HN 0.503 nan 8.240 nan 0.000 0.552 37 D N -0.432 120.100 120.400 0.219 0.000 2.228 37 D HA -0.129 4.509 4.640 -0.003 0.000 0.203 37 D C 1.387 177.781 176.300 0.156 0.000 0.988 37 D CA 1.110 55.210 54.000 0.167 0.000 0.864 37 D CB -0.018 40.863 40.800 0.135 0.000 0.928 37 D HN 0.620 nan 8.370 nan 0.000 0.469 38 W N 1.393 122.688 121.300 -0.008 0.000 2.354 38 W HA -0.218 4.441 4.660 -0.002 0.000 0.315 38 W C 1.938 178.383 176.519 -0.122 0.000 1.206 38 W CA 1.503 58.770 57.345 -0.130 0.000 1.290 38 W CB -0.430 28.865 29.460 -0.276 0.000 1.152 38 W HN 0.187 nan 8.180 nan 0.000 0.489 39 H N 0.418 119.594 119.070 0.177 0.000 2.387 39 H HA -0.147 4.407 4.556 -0.003 0.000 0.299 39 H C 2.286 177.711 175.328 0.162 0.000 1.090 39 H CA 2.326 58.487 56.048 0.188 0.000 1.332 39 H CB -0.844 29.147 29.762 0.381 0.000 1.386 39 H HN 0.131 nan 8.280 nan 0.000 0.516 40 L N -0.331 121.025 121.223 0.221 0.000 2.275 40 L HA -0.103 4.235 4.340 -0.003 0.000 0.215 40 L C 2.045 178.940 176.870 0.042 0.000 1.119 40 L CA 0.363 55.288 54.840 0.143 0.000 0.790 40 L CB -0.127 42.003 42.059 0.119 0.000 0.919 40 L HN 0.238 nan 8.230 nan 0.000 0.443 41 L N -0.771 120.410 121.223 -0.071 0.000 2.084 41 L HA -0.126 4.213 4.340 -0.003 0.000 0.202 41 L C 2.585 179.322 176.870 -0.222 0.000 1.074 41 L CA 1.611 56.357 54.840 -0.156 0.000 0.757 41 L CB -0.527 41.388 42.059 -0.239 0.000 0.918 41 L HN 0.188 nan 8.230 nan 0.000 0.444 42 H N -1.621 117.111 119.070 -0.562 0.000 2.289 42 H HA -0.259 4.296 4.556 -0.003 0.000 0.296 42 H C 1.817 176.954 175.328 -0.318 0.000 1.091 42 H CA 2.783 58.453 56.048 -0.629 0.000 1.274 42 H CB -0.280 28.886 29.762 -0.993 0.000 1.364 42 H HN 0.427 nan 8.280 nan 0.000 0.490 43 Y N -0.637 119.606 120.300 -0.094 0.000 2.269 43 Y HA 0.100 4.648 4.550 -0.003 0.000 0.294 43 Y C -0.620 175.248 175.900 -0.053 0.000 1.120 43 Y CA 0.265 58.317 58.100 -0.081 0.000 1.159 43 Y CB -1.128 37.382 38.460 0.082 0.000 1.024 43 Y HN 0.365 nan 8.280 nan 0.000 0.532 44 P HA -0.058 nan 4.420 nan 0.000 0.225 44 P C 1.402 178.739 177.300 0.061 0.000 1.156 44 P CA 1.637 64.783 63.100 0.078 0.000 0.787 44 P CB -0.007 31.727 31.700 0.055 0.000 0.802 45 T N -0.125 114.455 114.554 0.043 0.000 2.684 45 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 45 T C 1.800 176.605 174.700 0.175 0.000 1.036 45 T CA 1.500 63.671 62.100 0.119 0.000 1.148 45 T CB -0.446 68.450 68.868 0.047 0.000 0.863 45 T HN 0.047 nan 8.240 nan 0.000 0.436 46 R N 1.159 121.707 120.500 0.079 0.000 2.115 46 R HA 0.194 4.532 4.340 -0.003 0.000 0.230 46 R C 2.561 178.921 176.300 0.100 0.000 1.111 46 R CA 1.091 57.256 56.100 0.109 0.000 0.976 46 R CB -0.802 29.528 30.300 0.050 0.000 0.870 46 R HN 0.411 nan 8.270 nan 0.000 0.445 47 A N 0.668 123.533 122.820 0.076 0.000 1.877 47 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 47 A C 2.098 179.684 177.584 0.003 0.000 1.186 47 A CA 1.206 53.270 52.037 0.045 0.000 0.620 47 A CB -0.632 18.389 19.000 0.036 0.000 0.822 47 A HN 0.226 nan 8.150 nan 0.000 0.443 48 L N -0.646 120.569 121.223 -0.014 0.000 2.083 48 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 48 L C 2.756 179.497 176.870 -0.216 0.000 1.083 48 L CA 1.114 55.890 54.840 -0.107 0.000 0.752 48 L CB -0.860 41.150 42.059 -0.081 0.000 0.899 48 L HN 0.532 nan 8.230 nan 0.000 0.433 49 G N -0.927 107.797 108.800 -0.127 0.000 2.479 49 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.220 49 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.220 49 G C 1.207 176.123 174.900 0.027 0.000 1.115 49 G CA 0.867 45.935 45.100 -0.053 0.000 0.757 49 G HN 0.606 nan 8.290 nan 0.000 0.560 50 G N -1.603 107.215 108.800 0.030 0.000 2.175 50 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.182 50 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.182 50 G C 0.396 175.366 174.900 0.118 0.000 1.003 50 G CA 0.337 45.478 45.100 0.068 0.000 0.666 50 G HN 1.422 nan 8.290 nan 0.000 0.506 51 V N -0.285 119.696 119.914 0.111 0.000 2.740 51 V HA 0.657 4.776 4.120 -0.003 0.000 0.303 51 V C 1.677 177.806 176.094 0.059 0.000 1.054 51 V CA 0.938 63.293 62.300 0.092 0.000 1.106 51 V CB 1.098 32.982 31.823 0.101 0.000 0.957 51 V HN 0.919 nan 8.190 nan 0.000 0.486 52 G N 3.257 112.080 108.800 0.037 0.000 2.421 52 G HA2 0.097 4.056 3.960 -0.003 0.000 0.217 52 G HA3 0.097 4.056 3.960 -0.003 0.000 0.217 52 G C 0.188 175.109 174.900 0.035 0.000 1.143 52 G CA 1.057 46.174 45.100 0.030 0.000 0.784 52 G HN 0.853 nan 8.290 nan 0.000 0.541 53 L N -0.073 121.179 121.223 0.049 0.000 2.431 53 L HA 0.654 4.992 4.340 -0.003 0.000 0.266 53 L C -1.290 175.620 176.870 0.067 0.000 0.978 53 L CA -1.037 53.834 54.840 0.052 0.000 0.822 53 L CB 2.166 44.268 42.059 0.071 0.000 1.310 53 L HN -0.030 nan 8.230 nan 0.000 0.409 54 I N 5.456 126.060 120.570 0.057 0.000 2.404 54 I HA 0.357 4.525 4.170 -0.003 0.000 0.293 54 I C -0.810 175.331 176.117 0.041 0.000 0.992 54 I CA -0.637 60.707 61.300 0.073 0.000 1.149 54 I CB 1.768 39.812 38.000 0.074 0.000 1.315 54 I HN 0.472 nan 8.210 nan 0.000 0.446 55 L N 6.970 128.229 121.223 0.060 0.000 2.264 55 L HA 0.360 4.698 4.340 -0.003 0.000 0.287 55 L C -0.092 176.783 176.870 0.010 0.000 1.039 55 L CA -0.735 54.113 54.840 0.014 0.000 0.829 55 L CB 1.371 43.462 42.059 0.053 0.000 1.211 55 L HN 0.328 nan 8.230 nan 0.000 0.427 56 V N 3.686 123.523 119.914 -0.127 0.000 2.788 56 V HA -0.080 4.038 4.120 -0.003 0.000 0.307 56 V C 0.837 176.926 176.094 -0.008 0.000 1.069 56 V CA -0.370 61.806 62.300 -0.207 0.000 1.173 56 V CB 0.552 32.140 31.823 -0.392 0.000 0.925 56 V HN 0.832 nan 8.190 nan 0.000 0.492 57 E N 3.803 124.116 120.200 0.188 0.000 2.485 57 E HA 0.117 4.466 4.350 -0.003 0.000 0.266 57 E C 0.331 176.954 176.600 0.038 0.000 1.137 57 E CA -0.101 56.393 56.400 0.157 0.000 1.010 57 E CB 0.368 30.195 29.700 0.212 0.000 0.986 57 E HN 0.843 nan 8.360 nan 0.000 0.460 58 A N 2.504 125.354 122.820 0.050 0.000 2.572 58 A HA 0.038 4.356 4.320 -0.003 0.000 0.256 58 A C -0.136 177.422 177.584 -0.042 0.000 1.041 58 A CA 0.542 52.601 52.037 0.037 0.000 0.790 58 A CB -0.426 18.620 19.000 0.077 0.000 0.947 58 A HN 0.514 nan 8.150 nan 0.000 0.518 59 T N 2.841 117.348 114.554 -0.077 0.000 2.791 59 T HA 0.560 4.908 4.350 -0.003 0.000 0.288 59 T C 0.302 174.926 174.700 -0.126 0.000 0.999 59 T CA 0.339 62.357 62.100 -0.137 0.000 0.952 59 T CB 1.375 70.112 68.868 -0.220 0.000 0.938 59 T HN 1.090 nan 8.240 nan 0.000 0.444 60 A N 2.546 125.316 122.820 -0.084 0.000 2.450 60 A HA 0.424 4.742 4.320 -0.003 0.000 0.255 60 A C 1.563 179.137 177.584 -0.017 0.000 1.096 60 A CA -0.530 51.476 52.037 -0.051 0.000 0.778 60 A CB 0.091 19.122 19.000 0.051 0.000 1.031 60 A HN 0.985 nan 8.150 nan 0.000 0.494 61 V N 0.029 119.839 119.914 -0.172 0.000 3.235 61 V HA 0.171 4.289 4.120 -0.003 0.000 0.259 61 V C 0.460 176.552 176.094 -0.003 0.000 1.133 61 V CA 1.366 63.554 62.300 -0.185 0.000 1.128 61 V CB -1.441 30.010 31.823 -0.620 0.000 0.757 61 V HN 0.926 nan 8.190 nan 0.000 0.469 62 E N -1.150 119.015 120.200 -0.059 0.000 2.408 62 E HA 0.456 4.804 4.350 -0.003 0.000 0.275 62 E C -2.688 173.623 176.600 -0.481 0.000 0.935 62 E CA -1.967 54.321 56.400 -0.186 0.000 0.775 62 E CB 1.770 31.389 29.700 -0.136 0.000 1.277 62 E HN -0.118 nan 8.360 nan 0.000 0.455 63 P HA -0.141 nan 4.420 nan 0.000 0.216 63 P C 1.046 178.001 177.300 -0.574 0.000 1.153 63 P CA 1.285 63.690 63.100 -1.159 0.000 0.858 63 P CB 0.129 31.121 31.700 -1.181 0.000 0.789 64 L N -2.072 118.901 121.223 -0.417 0.000 2.599 64 L HA 0.124 4.462 4.340 -0.003 0.000 0.230 64 L C 2.126 178.904 176.870 -0.155 0.000 1.141 64 L CA 0.510 55.243 54.840 -0.178 0.000 0.877 64 L CB -0.835 41.178 42.059 -0.078 0.000 1.009 64 L HN 0.032 nan 8.230 nan 0.000 0.447 65 G N -0.288 108.230 108.800 -0.471 0.000 2.920 65 G HA2 0.002 3.960 3.960 -0.003 0.000 0.208 65 G HA3 0.002 3.960 3.960 -0.003 0.000 0.208 65 G C 0.767 175.484 174.900 -0.306 0.000 1.159 65 G CA -0.385 44.193 45.100 -0.871 0.000 0.784 65 G HN 0.215 nan 8.290 nan 0.000 0.535 66 R N -0.189 120.289 120.500 -0.035 0.000 2.490 66 R HA 0.349 4.687 4.340 -0.003 0.000 0.280 66 R C 1.065 177.410 176.300 0.074 0.000 1.077 66 R CA -0.449 55.706 56.100 0.092 0.000 1.065 66 R CB 1.156 31.609 30.300 0.256 0.000 1.003 66 R HN 0.095 nan 8.270 nan 0.000 0.470 67 I N 0.470 121.028 120.570 -0.018 0.000 2.090 67 I HA -0.228 3.940 4.170 -0.003 0.000 0.236 67 I C 1.346 177.450 176.117 -0.023 0.000 1.064 67 I CA 1.352 62.639 61.300 -0.022 0.000 1.324 67 I CB -0.278 37.737 38.000 0.026 0.000 1.044 67 I HN 0.614 nan 8.210 nan 0.000 0.399 68 S N -0.296 115.479 115.700 0.124 0.000 2.726 68 S HA 0.416 4.884 4.470 -0.003 0.000 0.308 68 S C -2.256 172.485 174.600 0.235 0.000 1.115 68 S CA -1.305 56.984 58.200 0.149 0.000 0.965 68 S CB 1.632 65.024 63.200 0.320 0.000 1.145 68 S HN -0.161 nan 8.310 nan 0.000 0.532 69 P HA 0.178 nan 4.420 nan 0.000 0.245 69 P C -0.528 176.603 177.300 -0.283 0.000 1.212 69 P CA 0.695 63.781 63.100 -0.024 0.000 0.774 69 P CB -0.302 31.261 31.700 -0.228 0.000 0.999 70 Y N -1.267 119.141 120.300 0.181 0.000 2.734 70 Y HA 0.265 4.813 4.550 -0.003 0.000 0.278 70 Y C 0.332 176.321 175.900 0.147 0.000 1.108 70 Y CA -0.986 57.214 58.100 0.166 0.000 1.211 70 Y CB -0.275 38.276 38.460 0.151 0.000 1.182 70 Y HN -0.166 nan 8.280 nan 0.000 0.547 71 D N 0.718 121.244 120.400 0.211 0.000 2.344 71 D HA 0.185 4.823 4.640 -0.003 0.000 0.244 71 D C 0.270 176.608 176.300 0.063 0.000 1.134 71 D CA -0.171 53.885 54.000 0.095 0.000 0.930 71 D CB 1.143 41.977 40.800 0.058 0.000 1.175 71 D HN 0.118 nan 8.370 nan 0.000 0.437 72 L N 0.701 121.912 121.223 -0.020 0.000 2.483 72 L HA 0.341 4.679 4.340 -0.003 0.000 0.276 72 L C 1.128 177.852 176.870 -0.243 0.000 1.213 72 L CA 0.178 54.921 54.840 -0.163 0.000 0.843 72 L CB 0.375 42.311 42.059 -0.207 0.000 1.107 72 L HN 0.350 nan 8.230 nan 0.000 0.487 73 G N 2.171 110.626 108.800 -0.575 0.000 2.569 73 G HA2 0.608 4.567 3.960 -0.003 0.000 0.300 73 G HA3 0.608 4.567 3.960 -0.003 0.000 0.300 73 G C -0.461 173.674 174.900 -1.276 0.000 1.269 73 G CA -0.373 44.202 45.100 -0.874 0.000 0.959 73 G HN 0.659 nan 8.290 nan 0.000 0.478 74 I N 0.394 120.494 120.570 -0.783 0.000 3.817 74 I HA 0.233 4.401 4.170 -0.003 0.000 0.322 74 I C 0.903 176.946 176.117 -0.123 0.000 1.512 74 I CA -0.706 60.300 61.300 -0.489 0.000 1.066 74 I CB 0.144 37.981 38.000 -0.270 0.000 1.336 74 I HN 0.702 nan 8.210 nan 0.000 0.539 75 W N 0.676 121.992 121.300 0.028 0.000 3.047 75 W HA 0.386 5.045 4.660 -0.002 0.000 0.250 75 W C 0.439 177.039 176.519 0.135 0.000 1.314 75 W CA -0.302 57.085 57.345 0.071 0.000 1.540 75 W CB -0.540 28.932 29.460 0.020 0.000 1.127 75 W HN 0.129 nan 8.180 nan 0.000 0.679 76 S N 0.395 116.134 115.700 0.064 0.000 2.536 76 S HA 0.236 4.704 4.470 -0.003 0.000 0.287 76 S C 0.556 175.090 174.600 -0.109 0.000 1.101 76 S CA -0.476 57.661 58.200 -0.106 0.000 0.950 76 S CB 1.637 64.558 63.200 -0.465 0.000 1.056 76 S HN 0.041 nan 8.310 nan 0.000 0.481 77 E N 1.964 122.125 120.200 -0.065 0.000 2.333 77 E HA -0.076 4.273 4.350 -0.003 0.000 0.198 77 E C 0.488 177.028 176.600 -0.100 0.000 1.007 77 E CA 1.349 57.718 56.400 -0.052 0.000 0.845 77 E CB 0.036 29.719 29.700 -0.027 0.000 0.766 77 E HN 0.626 nan 8.360 nan 0.000 0.507 78 D N -1.520 118.760 120.400 -0.200 0.000 2.363 78 D HA -0.041 4.597 4.640 -0.003 0.000 0.226 78 D C 0.766 176.908 176.300 -0.263 0.000 1.020 78 D CA 0.464 54.336 54.000 -0.214 0.000 0.892 78 D CB -0.129 40.539 40.800 -0.220 0.000 0.900 78 D HN 0.483 nan 8.370 nan 0.000 0.531 79 H N -0.477 118.491 119.070 -0.170 0.000 2.512 79 H HA 0.036 4.590 4.556 -0.003 0.000 0.279 79 H C 1.766 177.031 175.328 -0.105 0.000 0.999 79 H CA -0.082 55.853 56.048 -0.188 0.000 1.283 79 H CB 0.376 29.961 29.762 -0.295 0.000 1.421 79 H HN -0.032 nan 8.280 nan 0.000 0.554 80 L N 1.378 122.617 121.223 0.026 0.000 1.997 80 L HA -0.134 4.204 4.340 -0.003 0.000 0.216 80 L C -0.716 176.163 176.870 0.014 0.000 1.074 80 L CA 1.957 56.810 54.840 0.022 0.000 0.763 80 L CB -1.189 40.872 42.059 0.004 0.000 0.890 80 L HN 0.195 nan 8.230 nan 0.000 0.434 81 P HA -0.099 nan 4.420 nan 0.000 0.215 81 P C 1.647 178.952 177.300 0.008 0.000 1.157 81 P CA 1.737 64.837 63.100 -0.001 0.000 0.868 81 P CB -0.291 31.406 31.700 -0.006 0.000 0.788 82 G N -0.114 108.697 108.800 0.019 0.000 2.433 82 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 82 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 82 G C 1.542 176.464 174.900 0.035 0.000 1.186 82 G CA 0.571 45.690 45.100 0.032 0.000 0.779 82 G HN 0.203 nan 8.290 nan 0.000 0.543 83 L N 0.106 121.359 121.223 0.050 0.000 2.079 83 L HA -0.084 4.254 4.340 -0.003 0.000 0.210 83 L C 2.838 179.735 176.870 0.044 0.000 1.081 83 L CA 1.559 56.472 54.840 0.122 0.000 0.752 83 L CB -0.317 41.853 42.059 0.185 0.000 0.896 83 L HN 0.240 nan 8.230 nan 0.000 0.433 84 K N 0.315 120.710 120.400 -0.008 0.000 2.026 84 K HA -0.268 4.051 4.320 -0.003 0.000 0.208 84 K C 2.090 178.627 176.600 -0.106 0.000 1.048 84 K CA 1.798 58.033 56.287 -0.086 0.000 0.929 84 K CB 0.026 32.498 32.500 -0.048 0.000 0.713 84 K HN 0.068 nan 8.250 nan 0.000 0.439 85 E N 0.727 120.898 120.200 -0.048 0.000 2.110 85 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 85 E C 1.806 178.382 176.600 -0.040 0.000 0.988 85 E CA 0.948 57.327 56.400 -0.034 0.000 0.804 85 E CB -0.238 29.464 29.700 0.003 0.000 0.745 85 E HN 0.282 nan 8.360 nan 0.000 0.458 86 L N 0.437 121.643 121.223 -0.028 0.000 1.988 86 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 86 L C 2.269 179.060 176.870 -0.131 0.000 1.071 86 L CA 2.430 57.264 54.840 -0.009 0.000 0.744 86 L CB -1.305 40.797 42.059 0.071 0.000 0.893 86 L HN 0.161 nan 8.230 nan 0.000 0.433 87 A N -0.230 122.373 122.820 -0.362 0.000 1.948 87 A HA -0.300 4.018 4.320 -0.003 0.000 0.220 87 A C 2.570 179.969 177.584 -0.309 0.000 1.177 87 A CA 2.118 53.804 52.037 -0.585 0.000 0.636 87 A CB -0.777 17.521 19.000 -1.170 0.000 0.815 87 A HN 0.585 nan 8.150 nan 0.000 0.449 88 R N -0.678 119.693 120.500 -0.215 0.000 2.075 88 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 88 R C 2.253 178.499 176.300 -0.091 0.000 1.126 88 R CA 1.203 57.221 56.100 -0.137 0.000 0.963 88 R CB -0.240 30.000 30.300 -0.100 0.000 0.858 88 R HN 0.479 nan 8.270 nan 0.000 0.435 89 R N 0.224 120.685 120.500 -0.064 0.000 2.115 89 R HA -0.016 4.322 4.340 -0.003 0.000 0.226 89 R C 2.320 178.607 176.300 -0.022 0.000 1.100 89 R CA 1.039 57.123 56.100 -0.028 0.000 0.980 89 R CB -0.242 30.062 30.300 0.006 0.000 0.875 89 R HN 0.329 nan 8.270 nan 0.000 0.445 90 I N 0.392 120.942 120.570 -0.034 0.000 2.179 90 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 90 I C 2.768 178.860 176.117 -0.042 0.000 1.088 90 I CA 1.326 62.612 61.300 -0.024 0.000 1.357 90 I CB -0.263 37.714 38.000 -0.039 0.000 1.051 90 I HN 0.095 nan 8.210 nan 0.000 0.409 91 R N 0.994 121.449 120.500 -0.075 0.000 2.075 91 R HA -0.216 4.123 4.340 -0.003 0.000 0.232 91 R C 2.294 178.562 176.300 -0.054 0.000 1.126 91 R CA 1.601 57.659 56.100 -0.069 0.000 0.963 91 R CB -0.208 30.036 30.300 -0.094 0.000 0.858 91 R HN 0.338 nan 8.270 nan 0.000 0.435 92 E N -0.367 119.801 120.200 -0.054 0.000 2.160 92 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 92 E C 0.883 177.456 176.600 -0.044 0.000 0.991 92 E CA 1.291 57.663 56.400 -0.046 0.000 0.810 92 E CB -0.022 29.653 29.700 -0.042 0.000 0.742 92 E HN 0.480 nan 8.360 nan 0.000 0.466 93 A N -0.625 122.174 122.820 -0.036 0.000 2.345 93 A HA 0.382 4.700 4.320 -0.003 0.000 0.225 93 A C 1.390 178.950 177.584 -0.039 0.000 1.243 93 A CA 0.709 52.723 52.037 -0.038 0.000 0.875 93 A CB 0.238 19.227 19.000 -0.019 0.000 0.929 93 A HN 0.438 nan 8.150 nan 0.000 0.502 94 G N -2.236 106.542 108.800 -0.036 0.000 2.255 94 G HA2 0.212 4.170 3.960 -0.003 0.000 0.196 94 G HA3 0.212 4.170 3.960 -0.003 0.000 0.196 94 G C 0.346 175.236 174.900 -0.016 0.000 0.998 94 G CA -0.037 45.044 45.100 -0.032 0.000 0.656 94 G HN 1.474 nan 8.290 nan 0.000 0.490 95 A N 0.116 122.930 122.820 -0.011 0.000 2.306 95 A HA 0.830 5.148 4.320 -0.003 0.000 0.330 95 A C 0.267 177.843 177.584 -0.013 0.000 1.146 95 A CA -0.230 51.807 52.037 0.001 0.000 0.827 95 A CB 1.701 20.713 19.000 0.021 0.000 1.178 95 A HN 1.045 nan 8.150 nan 0.000 0.490 96 V N 3.540 123.450 119.914 -0.007 0.000 2.508 96 V HA 0.270 4.389 4.120 -0.003 0.000 0.281 96 V C -1.961 174.124 176.094 -0.014 0.000 1.041 96 V CA -0.829 61.459 62.300 -0.019 0.000 1.016 96 V CB 1.035 32.850 31.823 -0.012 0.000 0.984 96 V HN 0.777 nan 8.190 nan 0.000 0.478 97 P HA 0.351 nan 4.420 nan 0.000 0.292 97 P C -0.115 177.291 177.300 0.177 0.000 1.326 97 P CA 0.123 63.231 63.100 0.012 0.000 0.787 97 P CB 1.460 33.042 31.700 -0.198 0.000 0.903 98 G N 3.006 111.899 108.800 0.155 0.000 2.644 98 G HA2 0.758 4.717 3.960 -0.003 0.000 0.307 98 G HA3 0.758 4.717 3.960 -0.003 0.000 0.307 98 G C -1.474 173.376 174.900 -0.083 0.000 1.250 98 G CA -0.886 44.254 45.100 0.066 0.000 0.996 98 G HN 0.563 nan 8.290 nan 0.000 0.489 99 I N -1.018 119.366 120.570 -0.309 0.000 2.752 99 I HA 0.374 4.542 4.170 -0.003 0.000 0.295 99 I C -0.888 175.064 176.117 -0.275 0.000 1.219 99 I CA -0.772 60.250 61.300 -0.464 0.000 1.030 99 I CB 2.429 39.807 38.000 -1.036 0.000 1.259 99 I HN 0.503 nan 8.210 nan 0.000 0.423 100 Q N 6.883 126.575 119.800 -0.179 0.000 2.274 100 Q HA 0.494 4.832 4.340 -0.003 0.000 0.256 100 Q C -1.716 174.255 176.000 -0.048 0.000 0.927 100 Q CA -0.665 55.093 55.803 -0.076 0.000 0.939 100 Q CB 1.260 29.980 28.738 -0.030 0.000 1.201 100 Q HN 0.628 nan 8.270 nan 0.000 0.426 101 L N 2.984 124.225 121.223 0.031 0.000 2.292 101 L HA 0.705 5.043 4.340 -0.003 0.000 0.284 101 L C -0.293 176.724 176.870 0.246 0.000 1.065 101 L CA -0.564 54.323 54.840 0.079 0.000 0.806 101 L CB 1.419 43.578 42.059 0.166 0.000 1.175 101 L HN 0.682 nan 8.230 nan 0.000 0.431 102 A N 2.618 125.501 122.820 0.103 0.000 2.454 102 A HA 0.705 5.023 4.320 -0.003 0.000 0.302 102 A C -1.510 176.102 177.584 0.047 0.000 1.079 102 A CA -0.466 51.663 52.037 0.152 0.000 0.731 102 A CB 1.695 20.728 19.000 0.055 0.000 1.299 102 A HN 0.742 nan 8.150 nan 0.000 0.413 103 H N 1.339 120.454 119.070 0.076 0.000 3.018 103 H HA 0.558 5.112 4.556 -0.003 0.000 0.334 103 H C 0.204 175.546 175.328 0.022 0.000 0.983 103 H CA 0.182 56.252 56.048 0.036 0.000 1.363 103 H CB 1.887 31.742 29.762 0.156 0.000 1.668 103 H HN 0.743 nan 8.280 nan 0.000 0.513 104 A N 3.758 126.575 122.820 -0.005 0.000 2.235 104 A HA 0.245 4.563 4.320 -0.003 0.000 0.208 104 A C 1.677 179.465 177.584 0.340 0.000 1.172 104 A CA 0.792 52.859 52.037 0.051 0.000 0.786 104 A CB -0.620 18.317 19.000 -0.105 0.000 0.804 104 A HN 1.073 nan 8.150 nan 0.000 0.479 105 G N 1.288 110.404 108.800 0.527 0.000 2.660 105 G HA2 -0.468 3.490 3.960 -0.003 0.000 0.338 105 G HA3 -0.468 3.490 3.960 -0.003 0.000 0.338 105 G C 1.144 176.197 174.900 0.255 0.000 1.336 105 G CA 1.425 46.756 45.100 0.385 0.000 0.990 105 G HN 1.123 nan 8.290 nan 0.000 0.537 106 R N 0.518 121.122 120.500 0.175 0.000 2.285 106 R HA 0.136 4.474 4.340 -0.003 0.000 0.213 106 R C 1.817 178.183 176.300 0.109 0.000 1.068 106 R CA 1.757 57.939 56.100 0.137 0.000 1.004 106 R CB -0.172 30.194 30.300 0.110 0.000 0.873 106 R HN 0.470 nan 8.270 nan 0.000 0.467 107 K N 0.833 121.266 120.400 0.056 0.000 2.387 107 K HA 0.256 4.575 4.320 -0.003 0.000 0.198 107 K C 0.101 176.756 176.600 0.091 0.000 1.022 107 K CA 0.039 56.317 56.287 -0.015 0.000 1.128 107 K CB 0.960 33.303 32.500 -0.262 0.000 0.853 107 K HN 0.237 nan 8.250 nan 0.000 0.523 108 A N 1.016 123.892 122.820 0.093 0.000 2.483 108 A HA 0.411 4.730 4.320 -0.003 0.000 0.238 108 A C 0.909 178.323 177.584 -0.284 0.000 1.070 108 A CA 0.662 52.702 52.037 0.005 0.000 0.770 108 A CB -0.311 18.784 19.000 0.157 0.000 1.008 108 A HN 0.469 nan 8.150 nan 0.000 0.497 109 G N 1.393 109.726 108.800 -0.777 0.000 2.473 109 G HA2 0.129 4.088 3.960 -0.003 0.000 0.289 109 G HA3 0.129 4.088 3.960 -0.003 0.000 0.289 109 G C 0.064 174.408 174.900 -0.926 0.000 1.084 109 G CA 0.496 44.530 45.100 -1.777 0.000 1.215 109 G HN 2.315 nan 8.290 nan 0.000 0.527 110 T N -1.972 112.249 114.554 -0.554 0.000 2.907 110 T HA 0.915 5.263 4.350 -0.003 0.000 0.292 110 T C 0.574 175.110 174.700 -0.274 0.000 1.043 110 T CA 0.181 62.066 62.100 -0.359 0.000 1.003 110 T CB 2.195 70.940 68.868 -0.205 0.000 1.084 110 T HN 1.915 nan 8.240 nan 0.000 0.483 111 A N 2.343 125.018 122.820 -0.240 0.000 2.492 111 A HA 0.416 4.735 4.320 -0.003 0.000 0.236 111 A C 0.672 178.063 177.584 -0.322 0.000 1.078 111 A CA -0.443 51.465 52.037 -0.216 0.000 0.773 111 A CB -0.309 18.570 19.000 -0.202 0.000 1.023 111 A HN 0.940 nan 8.150 nan 0.000 0.504 112 R N 1.793 122.026 120.500 -0.444 0.000 2.619 112 R HA 0.083 4.421 4.340 -0.003 0.000 0.268 112 R C -1.942 173.860 176.300 -0.830 0.000 0.990 112 R CA -0.440 55.105 56.100 -0.925 0.000 1.092 112 R CB -0.314 29.119 30.300 -1.444 0.000 0.935 112 R HN 0.476 nan 8.270 nan 0.000 0.415 113 P HA -0.203 nan 4.420 nan 0.000 0.217 113 P C 0.390 177.584 177.300 -0.175 0.000 1.151 113 P CA 1.414 64.298 63.100 -0.360 0.000 0.849 113 P CB -0.018 31.546 31.700 -0.226 0.000 0.787 114 W N -0.937 120.243 121.300 -0.200 0.000 3.290 114 W HA 0.316 4.974 4.660 -0.003 0.000 0.287 114 W C 0.562 177.009 176.519 -0.120 0.000 1.288 114 W CA -0.061 57.200 57.345 -0.140 0.000 1.725 114 W CB -0.950 28.425 29.460 -0.142 0.000 1.103 114 W HN -0.085 nan 8.180 nan 0.000 0.670 115 E N 0.589 120.562 120.200 -0.379 0.000 2.499 115 E HA 0.298 4.646 4.350 -0.003 0.000 0.207 115 E C 1.633 178.133 176.600 -0.167 0.000 1.034 115 E CA 0.272 56.526 56.400 -0.244 0.000 1.098 115 E CB 0.078 29.579 29.700 -0.332 0.000 1.148 115 E HN 0.401 nan 8.360 nan 0.000 0.447 116 G N 0.374 109.102 108.800 -0.120 0.000 2.363 116 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.238 116 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.238 116 G C 1.052 175.881 174.900 -0.118 0.000 1.062 116 G CA -0.031 45.013 45.100 -0.093 0.000 0.629 116 G HN 0.829 nan 8.290 nan 0.000 0.514 117 G N -0.095 108.596 108.800 -0.181 0.000 2.179 117 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.257 117 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.257 117 G C 0.356 175.158 174.900 -0.162 0.000 1.010 117 G CA 1.304 46.292 45.100 -0.187 0.000 0.736 117 G HN 0.988 nan 8.290 nan 0.000 0.513 118 K N 0.454 120.753 120.400 -0.169 0.000 2.295 118 K HA 0.364 4.682 4.320 -0.003 0.000 0.270 118 K C -1.992 174.433 176.600 -0.291 0.000 1.011 118 K CA -2.345 53.818 56.287 -0.207 0.000 0.953 118 K CB 0.188 32.591 32.500 -0.161 0.000 0.956 118 K HN 0.090 nan 8.250 nan 0.000 0.477 119 P HA 0.017 nan 4.420 nan 0.000 0.266 119 P C 0.289 177.389 177.300 -0.334 0.000 1.193 119 P CA 0.277 63.093 63.100 -0.472 0.000 0.770 119 P CB 0.381 31.713 31.700 -0.614 0.000 0.836 120 L N 1.310 122.298 121.223 -0.391 0.000 2.640 120 L HA 0.270 4.608 4.340 -0.003 0.000 0.230 120 L C 1.370 178.159 176.870 -0.135 0.000 1.123 120 L CA 0.232 54.912 54.840 -0.267 0.000 0.900 120 L CB -0.598 41.255 42.059 -0.344 0.000 1.146 120 L HN 0.663 nan 8.230 nan 0.000 0.484 121 G N -0.238 108.465 108.800 -0.163 0.000 2.338 121 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.296 121 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.296 121 G C -0.125 174.867 174.900 0.153 0.000 1.040 121 G CA -0.275 44.816 45.100 -0.016 0.000 1.004 121 G HN 0.161 nan 8.290 nan 0.000 0.509 122 W N -0.901 120.387 121.300 -0.021 0.000 1.992 122 W HA 0.466 5.125 4.660 -0.003 0.000 0.360 122 W C 1.246 177.762 176.519 -0.003 0.000 1.369 122 W CA -1.439 55.893 57.345 -0.022 0.000 1.403 122 W CB 0.257 29.697 29.460 -0.033 0.000 1.215 122 W HN 0.293 nan 8.180 nan 0.000 0.643 123 R N 2.157 122.805 120.500 0.246 0.000 2.891 123 R HA 0.308 4.647 4.340 -0.003 0.000 0.248 123 R C -0.453 175.943 176.300 0.160 0.000 1.439 123 R CA -0.141 56.045 56.100 0.143 0.000 1.288 123 R CB -0.464 29.877 30.300 0.069 0.000 1.212 123 R HN 0.288 nan 8.270 nan 0.000 0.605 124 V N 2.022 122.045 119.914 0.182 0.000 2.785 124 V HA 0.607 4.725 4.120 -0.003 0.000 0.300 124 V C 0.287 176.476 176.094 0.158 0.000 1.062 124 V CA -0.697 61.721 62.300 0.197 0.000 1.029 124 V CB 1.459 33.400 31.823 0.197 0.000 1.024 124 V HN 0.346 nan 8.190 nan 0.000 0.477 125 V N 0.710 120.735 119.914 0.185 0.000 2.919 125 V HA 1.133 5.251 4.120 -0.003 0.000 0.316 125 V C 0.241 176.432 176.094 0.161 0.000 1.077 125 V CA 0.296 62.684 62.300 0.145 0.000 0.977 125 V CB 1.117 33.016 31.823 0.126 0.000 1.039 125 V HN 1.767 nan 8.190 nan 0.000 0.441 126 G N 1.182 110.057 108.800 0.125 0.000 2.495 126 G HA2 0.593 4.551 3.960 -0.003 0.000 0.294 126 G HA3 0.593 4.551 3.960 -0.003 0.000 0.294 126 G C -2.733 172.152 174.900 -0.024 0.000 1.397 126 G CA -0.074 45.089 45.100 0.104 0.000 0.790 126 G HN 0.525 nan 8.290 nan 0.000 0.486 127 P HA 0.068 nan 4.420 nan 0.000 0.216 127 P C 0.664 177.788 177.300 -0.293 0.000 1.153 127 P CA 0.922 63.578 63.100 -0.740 0.000 0.844 127 P CB 0.327 31.316 31.700 -1.184 0.000 0.787 128 S N -0.341 115.243 115.700 -0.194 0.000 2.570 128 S HA 0.447 4.915 4.470 -0.003 0.000 0.286 128 S C -2.740 171.831 174.600 -0.048 0.000 1.099 128 S CA -1.223 56.916 58.200 -0.102 0.000 0.913 128 S CB 1.970 65.113 63.200 -0.096 0.000 1.085 128 S HN -0.009 nan 8.310 nan 0.000 0.480 129 P HA 0.350 nan 4.420 nan 0.000 0.226 129 P C -1.034 176.267 177.300 0.002 0.000 1.783 129 P CA 0.169 63.268 63.100 -0.002 0.000 0.980 129 P CB -0.786 30.915 31.700 0.001 0.000 1.967 130 I N 3.600 124.171 120.570 0.002 0.000 2.439 130 I HA 0.317 4.485 4.170 -0.003 0.000 0.285 130 I C -2.184 173.947 176.117 0.024 0.000 1.021 130 I CA -2.977 58.324 61.300 0.002 0.000 1.091 130 I CB 2.790 40.779 38.000 -0.018 0.000 1.242 130 I HN -0.070 nan 8.210 nan 0.000 0.439 131 P HA -0.012 nan 4.420 nan 0.000 0.272 131 P C 0.569 177.892 177.300 0.038 0.000 1.223 131 P CA -0.113 63.035 63.100 0.081 0.000 0.784 131 P CB 0.938 32.698 31.700 0.099 0.000 0.923 132 F N 1.401 121.268 119.950 -0.137 0.000 2.134 132 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 132 F C 0.682 176.288 175.800 -0.324 0.000 1.097 132 F CA 1.720 59.527 58.000 -0.322 0.000 1.264 132 F CB 0.179 38.796 39.000 -0.637 0.000 1.001 132 F HN 0.299 nan 8.300 nan 0.000 0.479 133 D N -1.070 119.069 120.400 -0.434 0.000 2.713 133 D HA 0.066 4.704 4.640 -0.003 0.000 0.306 133 D C -1.384 174.945 176.300 0.049 0.000 1.299 133 D CA -0.580 53.223 54.000 -0.329 0.000 0.823 133 D CB 1.384 41.858 40.800 -0.544 0.000 1.353 133 D HN -0.112 nan 8.370 nan 0.000 0.447 134 E N -0.430 119.789 120.200 0.031 0.000 2.694 134 E HA 0.298 4.646 4.350 -0.003 0.000 0.250 134 E C 0.807 177.504 176.600 0.162 0.000 0.963 134 E CA 1.941 58.386 56.400 0.076 0.000 0.949 134 E CB -0.160 29.559 29.700 0.031 0.000 0.911 134 E HN 0.667 nan 8.360 nan 0.000 0.500 135 G N 3.073 111.947 108.800 0.123 0.000 2.157 135 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.248 135 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.248 135 G C -0.332 174.593 174.900 0.041 0.000 0.979 135 G CA 0.187 45.327 45.100 0.066 0.000 0.650 135 G HN 0.515 nan 8.290 nan 0.000 0.529 136 Y N 1.498 121.823 120.300 0.042 0.000 2.335 136 Y HA 0.527 5.075 4.550 -0.003 0.000 0.323 136 Y C -1.169 174.756 175.900 0.042 0.000 1.224 136 Y CA -1.821 56.314 58.100 0.058 0.000 1.241 136 Y CB 1.197 39.740 38.460 0.138 0.000 1.235 136 Y HN 0.027 nan 8.280 nan 0.000 0.492 137 P HA 0.056 nan 4.420 nan 0.000 0.272 137 P C -0.911 176.469 177.300 0.134 0.000 1.240 137 P CA -0.243 62.923 63.100 0.109 0.000 0.791 137 P CB 1.014 32.765 31.700 0.085 0.000 0.978 138 V N 3.868 123.838 119.914 0.094 0.000 2.408 138 V HA 0.167 4.285 4.120 -0.003 0.000 0.267 138 V C -1.697 174.444 176.094 0.079 0.000 1.047 138 V CA -1.424 60.924 62.300 0.080 0.000 0.937 138 V CB 0.418 32.273 31.823 0.054 0.000 0.999 138 V HN 0.604 nan 8.190 nan 0.000 0.472 139 P HA 0.072 nan 4.420 nan 0.000 0.269 139 P C -0.252 177.083 177.300 0.059 0.000 1.209 139 P CA -0.130 63.020 63.100 0.084 0.000 0.776 139 P CB 0.730 32.477 31.700 0.079 0.000 0.876 140 E N 3.959 124.196 120.200 0.063 0.000 2.290 140 E HA 0.153 4.501 4.350 -0.003 0.000 0.277 140 E C -2.053 174.566 176.600 0.031 0.000 1.035 140 E CA -2.195 54.230 56.400 0.042 0.000 0.873 140 E CB 0.401 30.126 29.700 0.041 0.000 1.029 140 E HN 0.257 nan 8.360 nan 0.000 0.419 141 P HA 0.099 nan 4.420 nan 0.000 0.282 141 P C -0.219 177.078 177.300 -0.005 0.000 1.262 141 P CA -0.019 63.078 63.100 -0.005 0.000 0.773 141 P CB 0.568 32.257 31.700 -0.018 0.000 0.879 142 L N 3.707 124.934 121.223 0.007 0.000 2.490 142 L HA 0.029 4.367 4.340 -0.003 0.000 0.274 142 L C 1.318 178.135 176.870 -0.089 0.000 1.201 142 L CA 0.266 55.081 54.840 -0.043 0.000 0.869 142 L CB -0.027 41.993 42.059 -0.065 0.000 1.123 142 L HN 0.468 nan 8.230 nan 0.000 0.484 143 D N 0.978 121.313 120.400 -0.107 0.000 2.529 143 D HA 0.092 4.730 4.640 -0.003 0.000 0.273 143 D C 0.597 176.772 176.300 -0.209 0.000 1.197 143 D CA -0.567 53.362 54.000 -0.118 0.000 1.070 143 D CB 0.488 41.249 40.800 -0.064 0.000 1.134 143 D HN 0.432 nan 8.370 nan 0.000 0.590 144 E N -0.788 119.311 120.200 -0.168 0.000 2.150 144 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 144 E C 1.880 178.377 176.600 -0.172 0.000 0.985 144 E CA 1.085 57.361 56.400 -0.208 0.000 0.814 144 E CB -0.166 29.498 29.700 -0.060 0.000 0.752 144 E HN 0.551 nan 8.360 nan 0.000 0.466 145 A N 1.161 123.915 122.820 -0.111 0.000 1.898 145 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 145 A C 2.431 179.957 177.584 -0.097 0.000 1.181 145 A CA 1.529 53.519 52.037 -0.079 0.000 0.620 145 A CB -0.914 18.057 19.000 -0.048 0.000 0.819 145 A HN 0.345 nan 8.150 nan 0.000 0.442 146 G N -0.774 107.953 108.800 -0.123 0.000 2.422 146 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.218 146 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.218 146 G C 1.598 176.388 174.900 -0.182 0.000 1.140 146 G CA 1.086 46.115 45.100 -0.118 0.000 0.775 146 G HN 0.468 nan 8.290 nan 0.000 0.545 147 M N -0.066 119.318 119.600 -0.360 0.000 2.200 147 M HA 0.036 4.514 4.480 -0.003 0.000 0.265 147 M C 2.381 178.575 176.300 -0.177 0.000 1.066 147 M CA 1.407 56.330 55.300 -0.628 0.000 1.127 147 M CB -0.066 31.764 32.600 -1.285 0.000 1.379 147 M HN 0.248 nan 8.290 nan 0.000 0.420 148 E N 1.001 121.134 120.200 -0.113 0.000 2.106 148 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 148 E C 1.963 178.591 176.600 0.046 0.000 0.984 148 E CA 1.374 57.777 56.400 0.005 0.000 0.806 148 E CB -0.147 29.547 29.700 -0.011 0.000 0.750 148 E HN 0.317 nan 8.360 nan 0.000 0.458 149 R N 0.142 120.653 120.500 0.018 0.000 2.073 149 R HA -0.038 4.300 4.340 -0.003 0.000 0.229 149 R C 2.312 178.663 176.300 0.085 0.000 1.120 149 R CA 1.458 57.580 56.100 0.037 0.000 0.967 149 R CB -0.339 29.966 30.300 0.009 0.000 0.862 149 R HN 0.296 nan 8.270 nan 0.000 0.436 150 I N 1.248 121.888 120.570 0.116 0.000 2.252 150 I HA -0.281 3.888 4.170 -0.003 0.000 0.245 150 I C 2.527 178.852 176.117 0.348 0.000 1.102 150 I CA 0.906 62.333 61.300 0.212 0.000 1.385 150 I CB -0.214 37.926 38.000 0.233 0.000 1.064 150 I HN 0.268 nan 8.210 nan 0.000 0.414 151 L N 0.305 121.734 121.223 0.344 0.000 2.079 151 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 151 L C 2.622 179.631 176.870 0.232 0.000 1.081 151 L CA 1.524 56.545 54.840 0.301 0.000 0.752 151 L CB -0.279 41.932 42.059 0.253 0.000 0.896 151 L HN 0.280 nan 8.230 nan 0.000 0.433 152 Q N -0.126 119.772 119.800 0.163 0.000 2.172 152 Q HA -0.087 4.251 4.340 -0.003 0.000 0.200 152 Q C 2.290 178.355 176.000 0.109 0.000 0.964 152 Q CA 1.411 57.283 55.803 0.116 0.000 0.855 152 Q CB -0.332 28.453 28.738 0.078 0.000 0.918 152 Q HN 0.693 nan 8.270 nan 0.000 0.444 153 A N -0.206 122.677 122.820 0.104 0.000 1.969 153 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 153 A C 1.842 179.415 177.584 -0.018 0.000 1.169 153 A CA 0.838 52.895 52.037 0.033 0.000 0.635 153 A CB -0.639 18.354 19.000 -0.012 0.000 0.810 153 A HN 0.241 nan 8.150 nan 0.000 0.445 154 F N -0.222 119.758 119.950 0.050 0.000 2.113 154 F HA -0.145 4.380 4.527 -0.003 0.000 0.297 154 F C 2.487 178.293 175.800 0.011 0.000 1.103 154 F CA 1.612 59.624 58.000 0.020 0.000 1.248 154 F CB -0.646 38.348 39.000 -0.011 0.000 0.999 154 F HN 0.020 nan 8.300 nan 0.000 0.475 155 V N 0.024 120.061 119.914 0.205 0.000 2.282 155 V HA -0.287 3.831 4.120 -0.003 0.000 0.249 155 V C 2.336 178.476 176.094 0.077 0.000 1.057 155 V CA 2.060 64.429 62.300 0.114 0.000 1.032 155 V CB -0.501 31.377 31.823 0.092 0.000 0.645 155 V HN 0.282 nan 8.190 nan 0.000 0.447 156 E N 0.333 120.574 120.200 0.068 0.000 2.152 156 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 156 E C 2.358 178.978 176.600 0.035 0.000 0.983 156 E CA 1.218 57.647 56.400 0.049 0.000 0.818 156 E CB -0.748 28.983 29.700 0.051 0.000 0.758 156 E HN 0.617 nan 8.360 nan 0.000 0.467 157 G N 1.566 110.379 108.800 0.022 0.000 2.440 157 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 157 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 157 G C 1.754 176.651 174.900 -0.006 0.000 1.154 157 G CA 1.441 46.532 45.100 -0.014 0.000 0.767 157 G HN 0.399 nan 8.290 nan 0.000 0.552 158 A N 0.722 123.560 122.820 0.030 0.000 1.898 158 A HA 0.017 4.336 4.320 -0.003 0.000 0.216 158 A C 2.453 180.050 177.584 0.022 0.000 1.181 158 A CA 1.588 53.639 52.037 0.023 0.000 0.620 158 A CB -0.380 18.646 19.000 0.044 0.000 0.819 158 A HN 0.360 nan 8.150 nan 0.000 0.442 159 R N -1.005 119.512 120.500 0.029 0.000 2.083 159 R HA -0.136 4.202 4.340 -0.003 0.000 0.237 159 R C 2.523 178.841 176.300 0.029 0.000 1.137 159 R CA 1.642 57.759 56.100 0.027 0.000 0.951 159 R CB -0.330 29.987 30.300 0.028 0.000 0.851 159 R HN 0.549 nan 8.270 nan 0.000 0.434 160 R N 0.626 121.141 120.500 0.025 0.000 2.081 160 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 160 R C 2.220 178.551 176.300 0.052 0.000 1.131 160 R CA 1.556 57.673 56.100 0.028 0.000 0.960 160 R CB -0.236 30.074 30.300 0.016 0.000 0.856 160 R HN 0.246 nan 8.270 nan 0.000 0.436 161 A N 0.897 123.741 122.820 0.040 0.000 1.902 161 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 161 A C 2.165 179.875 177.584 0.209 0.000 1.181 161 A CA 1.276 53.378 52.037 0.109 0.000 0.623 161 A CB -0.574 18.384 19.000 -0.070 0.000 0.818 161 A HN 0.328 nan 8.150 nan 0.000 0.443 162 L N -1.123 120.161 121.223 0.101 0.000 2.012 162 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 162 L C 2.822 179.722 176.870 0.051 0.000 1.073 162 L CA 1.668 56.552 54.840 0.073 0.000 0.748 162 L CB -0.602 41.479 42.059 0.037 0.000 0.891 162 L HN 0.358 nan 8.230 nan 0.000 0.431 163 R N 0.015 120.542 120.500 0.044 0.000 2.152 163 R HA -0.114 4.225 4.340 -0.003 0.000 0.232 163 R C 2.168 178.477 176.300 0.016 0.000 1.117 163 R CA 1.153 57.267 56.100 0.023 0.000 0.981 163 R CB -0.340 29.972 30.300 0.020 0.000 0.870 163 R HN 0.359 nan 8.270 nan 0.000 0.451 164 A N -0.127 122.727 122.820 0.056 0.000 2.206 164 A HA 0.171 4.489 4.320 -0.003 0.000 0.211 164 A C 1.442 178.950 177.584 -0.127 0.000 1.158 164 A CA 0.900 52.950 52.037 0.021 0.000 0.761 164 A CB 0.009 19.115 19.000 0.176 0.000 0.801 164 A HN 0.445 nan 8.150 nan 0.000 0.473 165 G N -2.134 106.613 108.800 -0.090 0.000 2.157 165 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.239 165 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.239 165 G C -0.033 174.715 174.900 -0.253 0.000 0.982 165 G CA -0.025 44.972 45.100 -0.173 0.000 0.650 165 G HN 0.295 nan 8.290 nan 0.000 0.527 166 F N 0.614 120.522 119.950 -0.070 0.000 2.471 166 F HA 0.486 5.012 4.527 -0.002 0.000 0.353 166 F C 1.713 177.462 175.800 -0.085 0.000 1.113 166 F CA 0.545 58.492 58.000 -0.088 0.000 1.262 166 F CB 1.006 39.945 39.000 -0.101 0.000 1.146 166 F HN 0.087 nan 8.300 nan 0.000 0.578 167 Q N 0.695 120.543 119.800 0.080 0.000 2.280 167 Q HA 0.265 4.604 4.340 -0.003 0.000 0.228 167 Q C -0.917 175.054 176.000 -0.049 0.000 0.857 167 Q CA 0.152 55.955 55.803 0.000 0.000 0.939 167 Q CB 1.287 30.009 28.738 -0.027 0.000 1.114 167 Q HN 0.367 nan 8.270 nan 0.000 0.514 168 V N 1.759 121.622 119.914 -0.084 0.000 2.577 168 V HA 0.338 4.456 4.120 -0.003 0.000 0.303 168 V C -0.928 175.018 176.094 -0.247 0.000 1.042 168 V CA -0.785 61.358 62.300 -0.261 0.000 0.872 168 V CB 2.070 33.605 31.823 -0.479 0.000 0.998 168 V HN 0.112 nan 8.190 nan 0.000 0.423 169 I N 3.687 124.113 120.570 -0.241 0.000 2.354 169 I HA 0.504 4.673 4.170 -0.003 0.000 0.292 169 I C 0.088 176.100 176.117 -0.175 0.000 0.989 169 I CA -0.481 60.712 61.300 -0.177 0.000 1.188 169 I CB 1.566 39.515 38.000 -0.086 0.000 1.342 169 I HN 0.772 nan 8.210 nan 0.000 0.457 170 E N 6.629 126.756 120.200 -0.123 0.000 2.171 170 E HA 0.520 4.868 4.350 -0.003 0.000 0.271 170 E C -1.369 175.253 176.600 0.037 0.000 0.916 170 E CA -0.670 55.730 56.400 0.000 0.000 0.774 170 E CB 1.506 31.233 29.700 0.046 0.000 1.128 170 E HN 0.485 nan 8.360 nan 0.000 0.403 171 L N 4.317 125.572 121.223 0.054 0.000 2.281 171 L HA 0.208 4.546 4.340 -0.003 0.000 0.285 171 L C 0.216 177.147 176.870 0.101 0.000 1.074 171 L CA -0.756 54.121 54.840 0.062 0.000 0.817 171 L CB 0.586 42.604 42.059 -0.069 0.000 1.168 171 L HN 0.535 nan 8.230 nan 0.000 0.434 172 H N 6.161 125.275 119.070 0.072 0.000 3.157 172 H HA 0.204 4.758 4.556 -0.003 0.000 0.260 172 H C -0.054 175.292 175.328 0.029 0.000 1.232 172 H CA -0.083 56.001 56.048 0.060 0.000 1.488 172 H CB 0.590 30.412 29.762 0.100 0.000 1.548 172 H HN 0.542 nan 8.280 nan 0.000 0.487 173 M N 4.057 123.794 119.600 0.227 0.000 2.869 173 M HA 0.383 4.862 4.480 -0.003 0.000 0.338 173 M C 0.113 176.441 176.300 0.048 0.000 1.227 173 M CA -0.324 55.027 55.300 0.085 0.000 0.946 173 M CB 0.501 33.117 32.600 0.027 0.000 1.299 173 M HN 0.398 nan 8.290 nan 0.000 0.518 174 A N -0.951 121.989 122.820 0.201 0.000 2.437 174 A HA 0.714 5.032 4.320 -0.003 0.000 0.292 174 A C -0.014 177.618 177.584 0.081 0.000 1.173 174 A CA -0.471 51.551 52.037 -0.023 0.000 0.785 174 A CB 0.415 19.199 19.000 -0.360 0.000 1.351 174 A HN 0.765 nan 8.150 nan 0.000 0.431 175 H N -1.004 118.123 119.070 0.096 0.000 2.936 175 H HA -0.199 4.355 4.556 -0.003 0.000 0.276 175 H C 1.249 176.322 175.328 -0.425 0.000 1.216 175 H CA 1.072 57.082 56.048 -0.062 0.000 1.132 175 H CB -1.494 28.333 29.762 0.109 0.000 1.303 175 H HN 2.294 nan 8.280 nan 0.000 0.370 176 G N -1.521 107.180 108.800 -0.166 0.000 2.168 176 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.263 176 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.263 176 G C 0.234 174.960 174.900 -0.290 0.000 0.977 176 G CA 0.765 45.739 45.100 -0.209 0.000 0.659 176 G HN 0.519 nan 8.290 nan 0.000 0.533 177 Y N -1.044 119.222 120.300 -0.056 0.000 2.262 177 Y HA 0.454 5.002 4.550 -0.003 0.000 0.402 177 Y C 1.981 177.891 175.900 0.015 0.000 1.320 177 Y CA -0.268 57.790 58.100 -0.070 0.000 1.895 177 Y CB -0.524 37.801 38.460 -0.224 0.000 1.662 177 Y HN 0.079 nan 8.280 nan 0.000 0.671 178 L N 0.202 121.597 121.223 0.286 0.000 1.955 178 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 178 L C 1.838 178.853 176.870 0.242 0.000 1.072 178 L CA 1.824 56.827 54.840 0.272 0.000 0.755 178 L CB -0.940 41.258 42.059 0.231 0.000 0.888 178 L HN 0.644 nan 8.230 nan 0.000 0.432 179 L N -1.292 119.977 121.223 0.077 0.000 2.156 179 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 179 L C 2.697 179.530 176.870 -0.061 0.000 1.095 179 L CA 1.151 55.950 54.840 -0.069 0.000 0.770 179 L CB -0.822 41.070 42.059 -0.277 0.000 0.914 179 L HN 0.396 nan 8.230 nan 0.000 0.439 180 S N 0.360 116.020 115.700 -0.068 0.000 2.365 180 S HA -0.231 4.237 4.470 -0.003 0.000 0.225 180 S C 2.260 176.780 174.600 -0.135 0.000 1.039 180 S CA 2.027 60.127 58.200 -0.167 0.000 1.033 180 S CB -0.247 62.886 63.200 -0.112 0.000 0.887 180 S HN 0.619 nan 8.310 nan 0.000 0.447 181 S N -0.281 115.416 115.700 -0.005 0.000 2.447 181 S HA 0.015 4.483 4.470 -0.003 0.000 0.233 181 S C 1.571 176.144 174.600 -0.046 0.000 1.006 181 S CA 0.785 58.973 58.200 -0.019 0.000 0.957 181 S CB -0.845 62.360 63.200 0.008 0.000 0.773 181 S HN 0.556 nan 8.310 nan 0.000 0.507 182 F N 1.575 121.488 119.950 -0.063 0.000 2.259 182 F HA 0.219 4.744 4.527 -0.003 0.000 0.298 182 F C 2.108 177.852 175.800 -0.093 0.000 1.088 182 F CA 0.802 58.791 58.000 -0.018 0.000 1.358 182 F CB -0.246 38.800 39.000 0.076 0.000 1.040 182 F HN 0.165 nan 8.300 nan 0.000 0.505 183 L N -1.341 119.800 121.223 -0.137 0.000 2.044 183 L HA -0.102 4.236 4.340 -0.003 0.000 0.205 183 L C 1.430 178.225 176.870 -0.124 0.000 1.075 183 L CA 0.553 55.150 54.840 -0.405 0.000 0.747 183 L CB -0.712 40.546 42.059 -1.336 0.000 0.903 183 L HN -0.082 nan 8.230 nan 0.000 0.435 184 S N 0.882 116.492 115.700 -0.149 0.000 2.528 184 S HA 0.141 4.609 4.470 -0.003 0.000 0.277 184 S C -1.411 173.220 174.600 0.052 0.000 1.297 184 S CA -1.415 56.807 58.200 0.037 0.000 1.052 184 S CB 0.840 64.027 63.200 -0.022 0.000 0.917 184 S HN 0.002 nan 8.310 nan 0.000 0.492 185 P HA 0.005 nan 4.420 nan 0.000 0.237 185 P C 1.259 178.569 177.300 0.016 0.000 1.178 185 P CA 0.510 63.637 63.100 0.045 0.000 0.766 185 P CB 0.049 31.781 31.700 0.053 0.000 0.876 186 L N 0.238 121.474 121.223 0.021 0.000 2.093 186 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 186 L C 2.568 179.427 176.870 -0.018 0.000 1.085 186 L CA 2.092 56.934 54.840 0.004 0.000 0.755 186 L CB -1.030 41.038 42.059 0.015 0.000 0.904 186 L HN 0.124 nan 8.230 nan 0.000 0.435 187 S N -1.974 113.710 115.700 -0.026 0.000 2.492 187 S HA 0.032 4.501 4.470 -0.003 0.000 0.218 187 S C 0.882 175.425 174.600 -0.095 0.000 1.016 187 S CA -0.274 57.898 58.200 -0.047 0.000 0.916 187 S CB -0.151 63.028 63.200 -0.035 0.000 0.791 187 S HN 0.303 nan 8.310 nan 0.000 0.513 188 N N 1.843 120.482 118.700 -0.101 0.000 2.501 188 N HA 0.277 5.015 4.740 -0.003 0.000 0.245 188 N C -0.580 174.883 175.510 -0.077 0.000 0.974 188 N CA -0.151 52.809 53.050 -0.150 0.000 0.941 188 N CB 0.969 39.348 38.487 -0.180 0.000 1.122 188 N HN 0.112 nan 8.380 nan 0.000 0.507 189 Q N 2.261 122.017 119.800 -0.074 0.000 2.165 189 Q HA 0.222 4.561 4.340 -0.003 0.000 0.245 189 Q C -0.305 175.678 176.000 -0.030 0.000 0.841 189 Q CA -0.227 55.553 55.803 -0.038 0.000 1.078 189 Q CB 0.682 29.402 28.738 -0.030 0.000 1.169 189 Q HN 0.510 nan 8.270 nan 0.000 0.475 190 R N 0.246 120.725 120.500 -0.036 0.000 2.694 190 R HA 0.085 4.424 4.340 -0.003 0.000 0.268 190 R C 1.412 177.723 176.300 0.018 0.000 1.061 190 R CA 0.757 56.854 56.100 -0.006 0.000 1.133 190 R CB 0.377 30.686 30.300 0.016 0.000 1.020 190 R HN 0.072 nan 8.270 nan 0.000 0.475 191 T N -3.584 110.985 114.554 0.024 0.000 3.010 191 T HA -0.001 4.347 4.350 -0.003 0.000 0.257 191 T C 0.466 175.185 174.700 0.030 0.000 1.020 191 T CA -0.321 61.792 62.100 0.021 0.000 0.938 191 T CB -0.044 68.832 68.868 0.013 0.000 1.049 191 T HN 0.660 nan 8.240 nan 0.000 0.522 192 D N 2.045 122.477 120.400 0.054 0.000 2.403 192 D HA 0.395 5.033 4.640 -0.003 0.000 0.278 192 D C 1.399 177.724 176.300 0.042 0.000 1.230 192 D CA -0.246 53.794 54.000 0.067 0.000 1.062 192 D CB 0.142 41.013 40.800 0.118 0.000 1.119 192 D HN 0.098 nan 8.370 nan 0.000 0.557 193 A N -1.601 121.215 122.820 -0.006 0.000 2.252 193 A HA 0.022 4.340 4.320 -0.003 0.000 0.207 193 A C 0.543 177.907 177.584 -0.367 0.000 1.194 193 A CA 0.252 52.180 52.037 -0.182 0.000 0.809 193 A CB -0.942 17.898 19.000 -0.266 0.000 0.814 193 A HN 0.485 nan 8.150 nan 0.000 0.482 194 Y N -1.405 118.944 120.300 0.083 0.000 2.557 194 Y HA 0.418 4.966 4.550 -0.003 0.000 0.247 194 Y C 1.281 177.262 175.900 0.133 0.000 1.164 194 Y CA -0.041 58.150 58.100 0.151 0.000 1.218 194 Y CB 0.636 39.227 38.460 0.218 0.000 1.210 194 Y HN 0.312 nan 8.280 nan 0.000 0.529 195 G N -1.982 106.905 108.800 0.145 0.000 2.921 195 G HA2 0.512 4.471 3.960 -0.003 0.000 0.291 195 G HA3 0.512 4.471 3.960 -0.003 0.000 0.291 195 G C 0.397 175.327 174.900 0.050 0.000 1.370 195 G CA -0.167 44.984 45.100 0.086 0.000 0.847 195 G HN 0.343 nan 8.290 nan 0.000 0.532 196 G N -0.118 108.704 108.800 0.036 0.000 2.950 196 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.299 196 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.299 196 G C 1.198 176.116 174.900 0.030 0.000 1.310 196 G CA 1.248 46.363 45.100 0.025 0.000 0.994 196 G HN 2.361 nan 8.290 nan 0.000 0.575 197 S N 1.042 116.756 115.700 0.023 0.000 2.576 197 S HA 0.423 4.891 4.470 -0.003 0.000 0.272 197 S C 1.528 176.155 174.600 0.045 0.000 1.352 197 S CA 0.505 58.717 58.200 0.020 0.000 1.021 197 S CB 1.470 64.675 63.200 0.009 0.000 0.887 197 S HN 1.711 nan 8.310 nan 0.000 0.542 198 L N 1.213 122.457 121.223 0.035 0.000 2.012 198 L HA -0.032 4.306 4.340 -0.003 0.000 0.210 198 L C 2.361 179.291 176.870 0.100 0.000 1.073 198 L CA 2.069 56.947 54.840 0.063 0.000 0.748 198 L CB -1.346 40.706 42.059 -0.011 0.000 0.891 198 L HN 0.854 nan 8.230 nan 0.000 0.431 199 E N -0.192 120.046 120.200 0.064 0.000 2.058 199 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 199 E C 2.043 178.681 176.600 0.064 0.000 0.997 199 E CA 1.425 57.866 56.400 0.067 0.000 0.801 199 E CB -0.368 29.353 29.700 0.034 0.000 0.746 199 E HN 0.469 nan 8.360 nan 0.000 0.450 200 N N 0.291 119.015 118.700 0.039 0.000 2.120 200 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 200 N C 1.577 177.154 175.510 0.112 0.000 1.024 200 N CA 1.008 54.064 53.050 0.011 0.000 0.852 200 N CB -0.114 38.372 38.487 -0.002 0.000 1.003 200 N HN 0.117 nan 8.380 nan 0.000 0.424 201 R N -0.088 120.504 120.500 0.153 0.000 2.115 201 R HA 0.123 4.461 4.340 -0.003 0.000 0.226 201 R C 1.974 178.397 176.300 0.205 0.000 1.100 201 R CA 0.801 57.029 56.100 0.214 0.000 0.980 201 R CB -0.110 30.304 30.300 0.190 0.000 0.875 201 R HN 0.280 nan 8.270 nan 0.000 0.445 202 M N -0.321 119.386 119.600 0.177 0.000 2.419 202 M HA -0.050 4.428 4.480 -0.003 0.000 0.264 202 M C 2.186 178.596 176.300 0.183 0.000 1.082 202 M CA 0.903 56.298 55.300 0.159 0.000 1.119 202 M CB -0.135 32.614 32.600 0.249 0.000 1.398 202 M HN 0.081 nan 8.290 nan 0.000 0.453 203 R N 0.641 121.255 120.500 0.191 0.000 2.122 203 R HA -0.241 4.098 4.340 -0.003 0.000 0.236 203 R C 2.110 178.570 176.300 0.267 0.000 1.129 203 R CA 2.267 58.481 56.100 0.190 0.000 0.925 203 R CB -0.494 29.863 30.300 0.095 0.000 0.850 203 R HN 0.285 nan 8.270 nan 0.000 0.431 204 F N 1.308 121.346 119.950 0.147 0.000 2.102 204 F HA 0.005 4.530 4.527 -0.003 0.000 0.298 204 F C -1.210 174.513 175.800 -0.127 0.000 1.105 204 F CA 0.712 58.678 58.000 -0.057 0.000 1.239 204 F CB -1.175 37.569 39.000 -0.426 0.000 0.991 204 F HN 0.073 nan 8.300 nan 0.000 0.474 205 P HA -0.160 nan 4.420 nan 0.000 0.216 205 P C 2.164 179.407 177.300 -0.095 0.000 1.150 205 P CA 1.721 64.654 63.100 -0.278 0.000 0.837 205 P CB -0.110 31.519 31.700 -0.118 0.000 0.786 206 L N -1.163 120.096 121.223 0.061 0.000 2.156 206 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 206 L C 2.564 179.432 176.870 -0.005 0.000 1.095 206 L CA 1.372 56.245 54.840 0.056 0.000 0.770 206 L CB -0.810 41.318 42.059 0.116 0.000 0.914 206 L HN 0.020 nan 8.230 nan 0.000 0.439 207 Q N -0.499 119.309 119.800 0.014 0.000 2.050 207 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 207 Q C 2.350 178.319 176.000 -0.052 0.000 0.980 207 Q CA 1.589 57.408 55.803 0.027 0.000 0.840 207 Q CB -0.167 28.651 28.738 0.133 0.000 0.898 207 Q HN 0.331 nan 8.270 nan 0.000 0.424 208 V N 0.883 120.682 119.914 -0.192 0.000 2.343 208 V HA -0.302 3.817 4.120 -0.003 0.000 0.247 208 V C 2.237 178.206 176.094 -0.208 0.000 1.051 208 V CA 1.838 63.965 62.300 -0.288 0.000 1.036 208 V CB -1.029 30.401 31.823 -0.655 0.000 0.654 208 V HN 0.417 nan 8.190 nan 0.000 0.451 209 A N -0.525 122.186 122.820 -0.181 0.000 1.877 209 A HA -0.313 4.006 4.320 -0.003 0.000 0.216 209 A C 2.281 179.819 177.584 -0.076 0.000 1.186 209 A CA 2.169 54.128 52.037 -0.129 0.000 0.620 209 A CB -0.553 18.373 19.000 -0.124 0.000 0.822 209 A HN 0.620 nan 8.150 nan 0.000 0.443 210 Q N -0.538 119.230 119.800 -0.054 0.000 2.079 210 Q HA -0.078 4.260 4.340 -0.003 0.000 0.200 210 Q C 2.125 178.117 176.000 -0.014 0.000 0.974 210 Q CA 1.619 57.406 55.803 -0.027 0.000 0.840 210 Q CB -0.372 28.361 28.738 -0.010 0.000 0.898 210 Q HN 0.564 nan 8.270 nan 0.000 0.430 211 A N -0.001 122.812 122.820 -0.012 0.000 1.933 211 A HA -0.118 4.200 4.320 -0.003 0.000 0.218 211 A C 2.173 179.764 177.584 0.012 0.000 1.175 211 A CA 1.530 53.573 52.037 0.009 0.000 0.628 211 A CB -0.598 18.418 19.000 0.025 0.000 0.814 211 A HN 0.316 nan 8.150 nan 0.000 0.444 212 V N -0.259 119.653 119.914 -0.003 0.000 2.453 212 V HA -0.151 3.967 4.120 -0.003 0.000 0.247 212 V C 2.640 178.734 176.094 0.001 0.000 1.048 212 V CA 1.596 63.902 62.300 0.010 0.000 1.049 212 V CB -0.759 31.070 31.823 0.010 0.000 0.672 212 V HN 0.454 nan 8.190 nan 0.000 0.457 213 R N 0.371 120.864 120.500 -0.011 0.000 2.117 213 R HA -0.196 4.142 4.340 -0.003 0.000 0.243 213 R C 2.186 178.485 176.300 -0.000 0.000 1.143 213 R CA 1.661 57.756 56.100 -0.008 0.000 0.968 213 R CB -0.371 29.919 30.300 -0.016 0.000 0.863 213 R HN 0.640 nan 8.270 nan 0.000 0.444 214 E N -0.254 119.948 120.200 0.003 0.000 2.153 214 E HA -0.140 4.209 4.350 -0.003 0.000 0.194 214 E C 1.655 178.261 176.600 0.011 0.000 0.988 214 E CA 1.542 57.947 56.400 0.008 0.000 0.811 214 E CB 0.121 29.828 29.700 0.012 0.000 0.746 214 E HN 0.289 nan 8.360 nan 0.000 0.466 215 V N -2.289 117.633 119.914 0.014 0.000 3.621 215 V HA 0.160 4.279 4.120 -0.003 0.000 0.285 215 V C 0.499 176.601 176.094 0.013 0.000 1.346 215 V CA -0.330 61.979 62.300 0.016 0.000 1.104 215 V CB 0.550 32.387 31.823 0.024 0.000 0.913 215 V HN -0.165 nan 8.190 nan 0.000 0.432 216 V N 4.156 124.075 119.914 0.009 0.000 2.328 216 V HA 0.445 4.563 4.120 -0.003 0.000 0.278 216 V C -2.146 173.949 176.094 0.003 0.000 1.021 216 V CA -1.849 60.454 62.300 0.004 0.000 0.838 216 V CB 0.991 32.813 31.823 -0.001 0.000 0.999 216 V HN 0.308 nan 8.190 nan 0.000 0.447 217 P HA 0.119 nan 4.420 nan 0.000 0.267 217 P C 0.663 177.964 177.300 0.002 0.000 1.200 217 P CA -0.287 62.815 63.100 0.002 0.000 0.772 217 P CB 0.762 32.462 31.700 0.001 0.000 0.855 218 R N 2.278 122.779 120.500 0.003 0.000 2.159 218 R HA -0.139 4.199 4.340 -0.003 0.000 0.237 218 R C 1.595 177.899 176.300 0.006 0.000 1.131 218 R CA 1.309 57.411 56.100 0.004 0.000 0.982 218 R CB -0.807 29.496 30.300 0.004 0.000 0.868 218 R HN 0.601 nan 8.270 nan 0.000 0.453 219 E N 0.746 120.947 120.200 0.003 0.000 2.347 219 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 219 E C 0.594 177.195 176.600 0.002 0.000 1.008 219 E CA 0.384 56.786 56.400 0.003 0.000 0.852 219 E CB -0.134 29.567 29.700 0.000 0.000 0.783 219 E HN 0.290 nan 8.360 nan 0.000 0.505 220 L N 2.944 124.166 121.223 -0.002 0.000 2.276 220 L HA 0.340 4.678 4.340 -0.003 0.000 0.286 220 L C -2.400 174.461 176.870 -0.015 0.000 1.024 220 L CA -2.254 52.578 54.840 -0.013 0.000 0.826 220 L CB 1.350 43.400 42.059 -0.015 0.000 1.211 220 L HN -0.252 nan 8.230 nan 0.000 0.422 221 P HA 0.096 nan 4.420 nan 0.000 0.268 221 P C -0.903 176.370 177.300 -0.044 0.000 1.205 221 P CA -0.322 62.786 63.100 0.014 0.000 0.771 221 P CB 0.831 32.570 31.700 0.065 0.000 0.858 222 L N 4.473 125.734 121.223 0.064 0.000 2.343 222 L HA 0.546 4.884 4.340 -0.003 0.000 0.278 222 L C -1.365 175.669 176.870 0.273 0.000 0.996 222 L CA -0.410 54.468 54.840 0.063 0.000 0.831 222 L CB 0.105 42.183 42.059 0.031 0.000 1.232 222 L HN 0.085 nan 8.230 nan 0.000 0.413 223 F N 4.206 124.132 119.950 -0.040 0.000 2.440 223 F HA 0.699 5.224 4.527 -0.003 0.000 0.328 223 F C 0.097 175.861 175.800 -0.060 0.000 1.070 223 F CA -1.186 56.786 58.000 -0.047 0.000 1.011 223 F CB 2.005 40.982 39.000 -0.038 0.000 1.226 223 F HN 0.097 nan 8.300 nan 0.000 0.491 224 V N 2.523 122.503 119.914 0.109 0.000 2.577 224 V HA 0.416 4.534 4.120 -0.003 0.000 0.303 224 V C -0.358 175.747 176.094 0.018 0.000 1.042 224 V CA -1.016 61.302 62.300 0.031 0.000 0.872 224 V CB 2.113 33.901 31.823 -0.060 0.000 0.998 224 V HN 0.680 nan 8.190 nan 0.000 0.423 225 R N 3.472 123.983 120.500 0.017 0.000 2.312 225 R HA 0.802 5.140 4.340 -0.003 0.000 0.311 225 R C -1.484 174.810 176.300 -0.010 0.000 1.004 225 R CA -0.202 55.880 56.100 -0.030 0.000 0.902 225 R CB 1.761 31.987 30.300 -0.122 0.000 1.073 225 R HN 0.525 nan 8.270 nan 0.000 0.457 226 V N 2.914 122.823 119.914 -0.008 0.000 2.962 226 V HA 0.356 4.474 4.120 -0.003 0.000 0.313 226 V C -0.863 175.195 176.094 -0.060 0.000 1.099 226 V CA -0.606 61.690 62.300 -0.007 0.000 0.971 226 V CB 2.723 34.629 31.823 0.139 0.000 1.028 226 V HN 0.922 nan 8.190 nan 0.000 0.430 227 S N 4.451 120.081 115.700 -0.116 0.000 2.405 227 S HA 0.359 4.827 4.470 -0.003 0.000 0.291 227 S C 1.132 175.649 174.600 -0.139 0.000 1.137 227 S CA 0.259 58.405 58.200 -0.089 0.000 1.061 227 S CB 1.127 64.288 63.200 -0.064 0.000 1.001 227 S HN 1.105 nan 8.310 nan 0.000 0.507 228 A N 3.386 126.085 122.820 -0.201 0.000 2.121 228 A HA 0.127 4.445 4.320 -0.003 0.000 0.218 228 A C 1.272 178.644 177.584 -0.353 0.000 1.154 228 A CA 0.912 52.803 52.037 -0.245 0.000 0.679 228 A CB 0.058 18.761 19.000 -0.494 0.000 0.795 228 A HN 0.627 nan 8.150 nan 0.000 0.458 229 T N -1.446 112.788 114.554 -0.533 0.000 2.932 229 T HA 0.391 4.740 4.350 -0.003 0.000 0.318 229 T C -0.634 173.817 174.700 -0.415 0.000 1.265 229 T CA 0.099 61.903 62.100 -0.493 0.000 1.036 229 T CB 1.464 69.740 68.868 -0.987 0.000 1.209 229 T HN 0.249 nan 8.240 nan 0.000 0.484 230 D N 1.330 121.639 120.400 -0.152 0.000 2.340 230 D HA 0.068 4.706 4.640 -0.003 0.000 0.220 230 D C 0.601 176.986 176.300 0.142 0.000 1.039 230 D CA 0.043 54.043 54.000 -0.000 0.000 0.866 230 D CB -0.399 40.442 40.800 0.067 0.000 0.913 230 D HN 0.811 nan 8.370 nan 0.000 0.523 231 W N -0.551 120.792 121.300 0.071 0.000 3.904 231 W HA -0.160 4.499 4.660 -0.003 0.000 0.312 231 W C 0.836 177.387 176.519 0.053 0.000 1.159 231 W CA 0.032 57.422 57.345 0.075 0.000 0.704 231 W CB -1.762 27.756 29.460 0.097 0.000 2.209 231 W HN 0.269 nan 8.180 nan 0.000 1.468 232 G N 0.668 109.582 108.800 0.190 0.000 2.389 232 G HA2 0.544 4.503 3.960 -0.003 0.000 0.328 232 G HA3 0.544 4.503 3.960 -0.003 0.000 0.328 232 G C 0.045 174.995 174.900 0.083 0.000 1.133 232 G CA -0.906 44.268 45.100 0.124 0.000 0.891 232 G HN 0.047 nan 8.290 nan 0.000 0.485 233 E N 0.442 120.682 120.200 0.066 0.000 2.465 233 E HA 0.217 4.565 4.350 -0.003 0.000 0.260 233 E C 1.266 177.882 176.600 0.027 0.000 0.980 233 E CA 1.014 57.440 56.400 0.043 0.000 0.927 233 E CB 0.884 30.604 29.700 0.034 0.000 0.934 233 E HN 1.101 nan 8.360 nan 0.000 0.459 234 G N 2.714 111.522 108.800 0.013 0.000 2.189 234 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.267 234 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.267 234 G C 0.713 175.618 174.900 0.009 0.000 0.975 234 G CA 0.300 45.402 45.100 0.003 0.000 0.644 234 G HN 0.796 nan 8.290 nan 0.000 0.537 235 G N -1.210 107.603 108.800 0.022 0.000 2.516 235 G HA2 0.354 4.313 3.960 -0.003 0.000 0.276 235 G HA3 0.354 4.313 3.960 -0.003 0.000 0.276 235 G C 0.194 175.128 174.900 0.057 0.000 1.390 235 G CA -0.096 45.036 45.100 0.053 0.000 1.050 235 G HN 0.541 nan 8.290 nan 0.000 0.519 236 W N 1.623 122.863 121.300 -0.100 0.000 2.304 236 W HA 0.457 5.115 4.660 -0.003 0.000 0.313 236 W C 0.307 176.716 176.519 -0.184 0.000 1.323 236 W CA -0.298 56.966 57.345 -0.135 0.000 1.223 236 W CB 0.867 30.235 29.460 -0.153 0.000 1.237 236 W HN 0.544 nan 8.180 nan 0.000 0.535 237 S N 4.521 119.916 115.700 -0.508 0.000 2.739 237 S HA 0.303 4.771 4.470 -0.003 0.000 0.306 237 S C 0.444 174.789 174.600 -0.426 0.000 1.115 237 S CA -0.806 57.168 58.200 -0.377 0.000 0.985 237 S CB 1.704 64.735 63.200 -0.282 0.000 1.133 237 S HN 0.547 nan 8.310 nan 0.000 0.541 238 L N 0.897 121.949 121.223 -0.286 0.000 2.083 238 L HA 0.006 4.345 4.340 -0.003 0.000 0.209 238 L C 2.370 179.139 176.870 -0.170 0.000 1.083 238 L CA 1.935 56.663 54.840 -0.187 0.000 0.752 238 L CB -1.072 40.967 42.059 -0.034 0.000 0.899 238 L HN 0.772 nan 8.230 nan 0.000 0.433 239 E N -0.062 120.017 120.200 -0.202 0.000 2.077 239 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 239 E C 1.879 178.315 176.600 -0.274 0.000 0.989 239 E CA 1.369 57.659 56.400 -0.184 0.000 0.800 239 E CB -0.382 29.221 29.700 -0.161 0.000 0.746 239 E HN 0.604 nan 8.360 nan 0.000 0.452 240 D N 0.307 120.387 120.400 -0.534 0.000 2.097 240 D HA -0.107 4.531 4.640 -0.003 0.000 0.195 240 D C 1.899 177.908 176.300 -0.484 0.000 0.989 240 D CA 1.377 54.856 54.000 -0.868 0.000 0.827 240 D CB -0.515 39.043 40.800 -2.070 0.000 0.966 240 D HN 0.132 nan 8.370 nan 0.000 0.456 241 T N 1.532 115.931 114.554 -0.259 0.000 2.737 241 T HA -0.116 4.233 4.350 -0.003 0.000 0.269 241 T C 2.203 177.012 174.700 0.181 0.000 1.040 241 T CA 0.636 62.891 62.100 0.258 0.000 1.142 241 T CB -0.266 68.740 68.868 0.230 0.000 0.861 241 T HN 0.154 nan 8.240 nan 0.000 0.456 242 L N 0.591 121.838 121.223 0.039 0.000 2.046 242 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 242 L C 3.081 179.981 176.870 0.049 0.000 1.077 242 L CA 1.235 56.095 54.840 0.034 0.000 0.747 242 L CB -0.766 41.289 42.059 -0.006 0.000 0.896 242 L HN 0.241 nan 8.230 nan 0.000 0.432 243 A N 0.060 122.901 122.820 0.035 0.000 1.877 243 A HA -0.264 4.054 4.320 -0.003 0.000 0.216 243 A C 2.184 179.872 177.584 0.173 0.000 1.186 243 A CA 1.518 53.593 52.037 0.062 0.000 0.620 243 A CB -0.859 18.146 19.000 0.010 0.000 0.822 243 A HN 0.359 nan 8.150 nan 0.000 0.443 244 F N 1.168 121.175 119.950 0.096 0.000 2.095 244 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 244 F C 2.570 178.419 175.800 0.082 0.000 1.104 244 F CA 1.117 59.212 58.000 0.158 0.000 1.232 244 F CB -0.756 38.456 39.000 0.354 0.000 0.987 244 F HN 0.251 nan 8.300 nan 0.000 0.475 245 A N 0.212 123.060 122.820 0.046 0.000 1.940 245 A HA -0.245 4.074 4.320 -0.003 0.000 0.219 245 A C 2.353 179.883 177.584 -0.089 0.000 1.176 245 A CA 1.892 53.870 52.037 -0.098 0.000 0.631 245 A CB -0.887 18.101 19.000 -0.020 0.000 0.814 245 A HN 0.470 nan 8.150 nan 0.000 0.446 246 R N -0.688 119.797 120.500 -0.026 0.000 2.080 246 R HA -0.149 4.189 4.340 -0.003 0.000 0.236 246 R C 2.406 178.683 176.300 -0.039 0.000 1.137 246 R CA 1.606 57.692 56.100 -0.024 0.000 0.943 246 R CB -0.216 30.084 30.300 0.001 0.000 0.846 246 R HN 0.381 nan 8.270 nan 0.000 0.431 247 R N 0.637 121.121 120.500 -0.026 0.000 2.083 247 R HA -0.150 4.188 4.340 -0.003 0.000 0.237 247 R C 2.393 178.632 176.300 -0.102 0.000 1.137 247 R CA 1.485 57.565 56.100 -0.033 0.000 0.951 247 R CB -1.054 29.264 30.300 0.031 0.000 0.851 247 R HN 0.358 nan 8.270 nan 0.000 0.434 248 L N 0.903 121.995 121.223 -0.217 0.000 2.013 248 L HA -0.216 4.122 4.340 -0.003 0.000 0.212 248 L C 2.762 179.545 176.870 -0.144 0.000 1.073 248 L CA 1.683 56.371 54.840 -0.255 0.000 0.753 248 L CB -0.510 41.296 42.059 -0.422 0.000 0.890 248 L HN 0.231 nan 8.230 nan 0.000 0.432 249 K N 0.456 120.787 120.400 -0.116 0.000 2.097 249 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 249 K C 1.867 178.437 176.600 -0.051 0.000 1.049 249 K CA 1.530 57.774 56.287 -0.073 0.000 0.933 249 K CB 0.029 32.494 32.500 -0.058 0.000 0.717 249 K HN 0.336 nan 8.250 nan 0.000 0.442 250 E N 0.440 120.612 120.200 -0.047 0.000 2.153 250 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 250 E C 1.622 178.203 176.600 -0.031 0.000 0.988 250 E CA 0.956 57.337 56.400 -0.031 0.000 0.811 250 E CB 0.006 29.693 29.700 -0.022 0.000 0.746 250 E HN 0.331 nan 8.360 nan 0.000 0.466 251 L N -0.365 120.832 121.223 -0.044 0.000 2.610 251 L HA 0.116 4.454 4.340 -0.003 0.000 0.232 251 L C 1.271 178.120 176.870 -0.034 0.000 1.149 251 L CA 0.334 55.151 54.840 -0.039 0.000 0.872 251 L CB -0.144 41.885 42.059 -0.052 0.000 0.992 251 L HN 0.270 nan 8.230 nan 0.000 0.447 252 G N 0.024 108.804 108.800 -0.033 0.000 2.136 252 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.242 252 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.242 252 G C 0.233 175.121 174.900 -0.021 0.000 0.989 252 G CA 0.016 45.102 45.100 -0.022 0.000 0.682 252 G HN 0.107 nan 8.290 nan 0.000 0.522 253 V N 0.867 120.757 119.914 -0.040 0.000 2.740 253 V HA 0.160 4.279 4.120 -0.003 0.000 0.303 253 V C 1.423 177.511 176.094 -0.011 0.000 1.054 253 V CA 0.664 62.945 62.300 -0.032 0.000 1.106 253 V CB 1.245 33.019 31.823 -0.081 0.000 0.957 253 V HN 0.365 nan 8.190 nan 0.000 0.486 254 D N 2.663 123.088 120.400 0.042 0.000 2.183 254 D HA 0.136 4.774 4.640 -0.003 0.000 0.205 254 D C 0.258 176.552 176.300 -0.008 0.000 0.962 254 D CA 0.964 54.997 54.000 0.055 0.000 0.849 254 D CB 0.818 41.704 40.800 0.143 0.000 0.978 254 D HN 0.336 nan 8.370 nan 0.000 0.488 255 L N 0.446 121.632 121.223 -0.061 0.000 2.513 255 L HA 0.338 4.676 4.340 -0.003 0.000 0.261 255 L C -2.067 174.640 176.870 -0.271 0.000 0.945 255 L CA -0.788 53.890 54.840 -0.270 0.000 0.848 255 L CB 2.469 44.128 42.059 -0.667 0.000 1.334 255 L HN -0.236 nan 8.230 nan 0.000 0.407 256 L N 3.942 125.031 121.223 -0.224 0.000 2.265 256 L HA 0.488 4.827 4.340 -0.003 0.000 0.289 256 L C -0.769 176.002 176.870 -0.165 0.000 1.033 256 L CA 0.091 54.837 54.840 -0.157 0.000 0.814 256 L CB 1.099 43.099 42.059 -0.097 0.000 1.203 256 L HN 0.552 nan 8.230 nan 0.000 0.423 257 D N 4.611 124.926 120.400 -0.141 0.000 2.380 257 D HA 0.157 4.795 4.640 -0.003 0.000 0.230 257 D C -1.031 175.248 176.300 -0.035 0.000 1.154 257 D CA -0.202 53.734 54.000 -0.107 0.000 0.859 257 D CB 0.487 41.247 40.800 -0.066 0.000 1.045 257 D HN 0.545 nan 8.370 nan 0.000 0.495 258 C N 3.919 123.215 119.300 -0.007 0.000 2.200 258 C HA 0.470 4.928 4.460 -0.003 0.000 0.328 258 C C 0.988 176.024 174.990 0.077 0.000 1.148 258 C CA -0.561 58.485 59.018 0.047 0.000 1.624 258 C CB -0.741 27.055 27.740 0.094 0.000 2.167 258 C HN 0.579 nan 8.230 nan 0.000 0.484 259 S N 2.012 117.753 115.700 0.070 0.000 2.618 259 S HA 0.881 5.349 4.470 -0.003 0.000 0.284 259 S C 0.056 174.736 174.600 0.133 0.000 1.102 259 S CA -0.001 58.288 58.200 0.149 0.000 0.984 259 S CB 1.258 64.609 63.200 0.252 0.000 1.280 259 S HN 1.015 nan 8.310 nan 0.000 0.525 260 S N -1.332 114.528 115.700 0.268 0.000 2.615 260 S HA 0.674 5.142 4.470 -0.003 0.000 0.268 260 S C 0.067 174.916 174.600 0.414 0.000 1.146 260 S CA -0.028 58.304 58.200 0.220 0.000 0.818 260 S CB 0.378 63.705 63.200 0.211 0.000 1.111 260 S HN 2.211 nan 8.310 nan 0.000 0.465 261 G N 0.338 109.359 108.800 0.369 0.000 2.697 261 G HA2 0.306 4.264 3.960 -0.003 0.000 0.240 261 G HA3 0.306 4.264 3.960 -0.003 0.000 0.240 261 G C 1.176 176.237 174.900 0.269 0.000 1.346 261 G CA 1.247 46.605 45.100 0.430 0.000 0.887 261 G HN 2.714 nan 8.290 nan 0.000 0.569 262 G N -3.351 105.565 108.800 0.193 0.000 2.253 262 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.251 262 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.251 262 G C 1.555 176.511 174.900 0.094 0.000 0.998 262 G CA 1.550 46.703 45.100 0.090 0.000 0.621 262 G HN 1.920 nan 8.290 nan 0.000 0.524 263 V N 0.586 120.568 119.914 0.114 0.000 2.307 263 V HA 0.182 4.300 4.120 -0.003 0.000 0.245 263 V C 1.748 177.954 176.094 0.186 0.000 1.045 263 V CA 2.183 64.541 62.300 0.097 0.000 1.024 263 V CB -0.318 31.532 31.823 0.045 0.000 0.651 263 V HN 1.283 nan 8.190 nan 0.000 0.449 264 V N -3.978 116.006 119.914 0.117 0.000 3.141 264 V HA 0.580 4.698 4.120 -0.003 0.000 0.312 264 V C 0.441 176.491 176.094 -0.073 0.000 1.157 264 V CA -0.643 61.614 62.300 -0.073 0.000 1.041 264 V CB 2.079 33.837 31.823 -0.108 0.000 1.071 264 V HN -0.030 nan 8.190 nan 0.000 0.441 265 L N 0.245 121.300 121.223 -0.281 0.000 2.253 265 L HA 0.387 4.726 4.340 -0.003 0.000 0.205 265 L C 1.717 178.541 176.870 -0.075 0.000 1.078 265 L CA 1.211 55.967 54.840 -0.140 0.000 0.805 265 L CB -0.469 41.447 42.059 -0.239 0.000 0.963 265 L HN 0.734 nan 8.230 nan 0.000 0.459 266 R N -0.293 120.148 120.500 -0.100 0.000 4.071 266 R HA 0.323 4.661 4.340 -0.003 0.000 0.220 266 R C -0.899 175.390 176.300 -0.018 0.000 1.614 266 R CA -0.082 55.984 56.100 -0.056 0.000 1.505 266 R CB -0.253 30.007 30.300 -0.067 0.000 1.384 266 R HN 0.096 nan 8.270 nan 0.000 0.758 267 V N -2.748 117.169 119.914 0.006 0.000 3.074 267 V HA 0.601 4.720 4.120 -0.003 0.000 0.314 267 V C -0.112 175.975 176.094 -0.012 0.000 1.117 267 V CA -1.436 60.886 62.300 0.037 0.000 1.014 267 V CB 2.429 34.330 31.823 0.130 0.000 1.057 267 V HN 0.275 nan 8.190 nan 0.000 0.438 268 R N 1.152 121.635 120.500 -0.027 0.000 2.312 268 R HA 0.738 5.077 4.340 -0.003 0.000 0.311 268 R C -1.182 174.950 176.300 -0.280 0.000 1.004 268 R CA -0.577 55.453 56.100 -0.116 0.000 0.902 268 R CB 1.174 31.424 30.300 -0.084 0.000 1.073 268 R HN 0.830 nan 8.270 nan 0.000 0.457 269 I N 6.362 126.675 120.570 -0.427 0.000 2.410 269 I HA 0.291 4.460 4.170 -0.003 0.000 0.286 269 I C -1.873 173.842 176.117 -0.669 0.000 1.009 269 I CA -2.193 58.605 61.300 -0.837 0.000 1.111 269 I CB 2.223 39.847 38.000 -0.627 0.000 1.262 269 I HN 0.457 nan 8.210 nan 0.000 0.443 270 P HA 0.209 nan 4.420 nan 0.000 0.244 270 P C -0.377 176.613 177.300 -0.516 0.000 1.769 270 P CA -0.228 62.622 63.100 -0.417 0.000 1.102 270 P CB -0.076 31.489 31.700 -0.225 0.000 1.937 271 L N 1.886 122.720 121.223 -0.649 0.000 2.513 271 L HA 0.352 4.690 4.340 -0.003 0.000 0.272 271 L C 0.897 177.486 176.870 -0.467 0.000 1.187 271 L CA 0.360 54.670 54.840 -0.883 0.000 0.895 271 L CB 0.029 41.743 42.059 -0.575 0.000 1.147 271 L HN 0.345 nan 8.230 nan 0.000 0.483 272 A N 5.140 127.749 122.820 -0.353 0.000 2.610 272 A HA 0.745 5.063 4.320 -0.003 0.000 0.291 272 A C -2.817 174.814 177.584 0.079 0.000 1.086 272 A CA -1.361 50.633 52.037 -0.073 0.000 0.677 272 A CB 1.324 20.320 19.000 -0.007 0.000 1.278 272 A HN 0.387 nan 8.150 nan 0.000 0.414 273 P HA 0.319 nan 4.420 nan 0.000 0.265 273 P C 0.976 178.372 177.300 0.159 0.000 1.193 273 P CA 2.320 65.493 63.100 0.122 0.000 0.765 273 P CB 0.607 32.351 31.700 0.074 0.000 0.823 274 G N 3.215 112.124 108.800 0.182 0.000 2.179 274 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.257 274 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.257 274 G C 0.660 175.633 174.900 0.122 0.000 1.010 274 G CA 0.490 45.660 45.100 0.117 0.000 0.736 274 G HN 0.636 nan 8.290 nan 0.000 0.513 275 F N -0.773 119.192 119.950 0.026 0.000 2.408 275 F HA 0.099 4.624 4.527 -0.003 0.000 0.300 275 F C 1.950 177.754 175.800 0.007 0.000 1.090 275 F CA 1.522 59.542 58.000 0.033 0.000 1.427 275 F CB -0.032 39.019 39.000 0.085 0.000 1.070 275 F HN 0.371 nan 8.300 nan 0.000 0.549 276 Q N 0.321 119.784 119.800 -0.561 0.000 2.282 276 Q HA 0.118 4.456 4.340 -0.003 0.000 0.206 276 Q C 2.067 177.874 176.000 -0.323 0.000 0.878 276 Q CA 0.058 55.596 55.803 -0.441 0.000 0.944 276 Q CB 0.677 29.231 28.738 -0.307 0.000 1.100 276 Q HN 0.407 nan 8.270 nan 0.000 0.509 277 V N 2.319 122.082 119.914 -0.252 0.000 2.407 277 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 277 V C -0.764 175.207 176.094 -0.205 0.000 1.055 277 V CA 1.832 64.038 62.300 -0.157 0.000 1.049 277 V CB -1.311 30.463 31.823 -0.082 0.000 0.662 277 V HN 0.300 nan 8.190 nan 0.000 0.455 278 P HA -0.151 nan 4.420 nan 0.000 0.219 278 P C 1.476 178.634 177.300 -0.235 0.000 1.146 278 P CA 1.601 64.513 63.100 -0.313 0.000 0.808 278 P CB -0.151 31.302 31.700 -0.411 0.000 0.779 279 F N 0.913 120.852 119.950 -0.019 0.000 2.163 279 F HA 0.037 4.562 4.527 -0.003 0.000 0.297 279 F C 2.702 178.487 175.800 -0.026 0.000 1.094 279 F CA 0.634 58.617 58.000 -0.029 0.000 1.290 279 F CB -2.045 36.928 39.000 -0.045 0.000 1.017 279 F HN -0.071 nan 8.300 nan 0.000 0.483 280 A N -0.220 122.665 122.820 0.108 0.000 1.933 280 A HA -0.219 4.100 4.320 -0.003 0.000 0.218 280 A C 2.203 179.796 177.584 0.015 0.000 1.175 280 A CA 1.933 53.994 52.037 0.040 0.000 0.628 280 A CB -0.977 18.023 19.000 -0.001 0.000 0.814 280 A HN 0.432 nan 8.150 nan 0.000 0.444 281 D N 0.044 120.443 120.400 -0.003 0.000 2.117 281 D HA -0.062 4.577 4.640 -0.003 0.000 0.198 281 D C 2.111 178.415 176.300 0.007 0.000 0.982 281 D CA 1.338 55.332 54.000 -0.009 0.000 0.828 281 D CB -0.090 40.693 40.800 -0.027 0.000 0.967 281 D HN 0.316 nan 8.370 nan 0.000 0.464 282 A N 0.786 123.622 122.820 0.027 0.000 1.858 282 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 282 A C 2.671 180.273 177.584 0.030 0.000 1.190 282 A CA 1.566 53.624 52.037 0.035 0.000 0.617 282 A CB -0.984 18.055 19.000 0.066 0.000 0.827 282 A HN 0.209 nan 8.150 nan 0.000 0.443 283 V N 0.145 120.085 119.914 0.043 0.000 2.282 283 V HA -0.309 3.809 4.120 -0.003 0.000 0.249 283 V C 2.710 178.806 176.094 0.004 0.000 1.057 283 V CA 2.540 64.856 62.300 0.026 0.000 1.032 283 V CB -0.805 31.037 31.823 0.032 0.000 0.645 283 V HN 0.679 nan 8.190 nan 0.000 0.447 284 R N -0.003 120.496 120.500 -0.002 0.000 2.073 284 R HA -0.179 4.160 4.340 -0.003 0.000 0.234 284 R C 2.358 178.652 176.300 -0.010 0.000 1.134 284 R CA 1.860 57.952 56.100 -0.014 0.000 0.952 284 R CB -0.156 30.134 30.300 -0.018 0.000 0.850 284 R HN 0.440 nan 8.270 nan 0.000 0.433 285 K N -0.716 119.682 120.400 -0.004 0.000 2.243 285 K HA -0.007 4.311 4.320 -0.003 0.000 0.201 285 K C 2.093 178.692 176.600 -0.003 0.000 1.051 285 K CA 0.887 57.172 56.287 -0.004 0.000 0.970 285 K CB 0.240 32.739 32.500 -0.002 0.000 0.755 285 K HN 0.143 nan 8.250 nan 0.000 0.465 286 R N -0.608 119.892 120.500 -0.000 0.000 2.225 286 R HA 0.100 4.438 4.340 -0.003 0.000 0.194 286 R C 1.527 177.825 176.300 -0.003 0.000 0.957 286 R CA 0.294 56.394 56.100 -0.000 0.000 1.042 286 R CB 0.729 31.031 30.300 0.003 0.000 1.004 286 R HN -0.056 nan 8.270 nan 0.000 0.509 287 V N -1.422 118.489 119.914 -0.005 0.000 3.570 287 V HA 0.273 4.391 4.120 -0.003 0.000 0.257 287 V C 1.172 177.258 176.094 -0.015 0.000 1.272 287 V CA 0.801 63.096 62.300 -0.009 0.000 1.079 287 V CB 1.030 32.848 31.823 -0.009 0.000 0.829 287 V HN 0.535 nan 8.190 nan 0.000 0.454 288 G N 0.964 109.755 108.800 -0.015 0.000 2.157 288 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.248 288 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.248 288 G C -0.136 174.748 174.900 -0.026 0.000 0.979 288 G CA 0.306 45.395 45.100 -0.018 0.000 0.650 288 G HN 0.396 nan 8.290 nan 0.000 0.529 289 L N 1.588 122.791 121.223 -0.033 0.000 2.305 289 L HA 0.683 5.021 4.340 -0.003 0.000 0.281 289 L C 0.944 177.781 176.870 -0.055 0.000 1.085 289 L CA -0.974 53.838 54.840 -0.047 0.000 0.813 289 L CB 0.480 42.504 42.059 -0.060 0.000 1.157 289 L HN 0.252 nan 8.230 nan 0.000 0.436 290 R N 2.312 122.773 120.500 -0.065 0.000 2.623 290 R HA 0.364 4.703 4.340 -0.003 0.000 0.271 290 R C -0.242 175.987 176.300 -0.119 0.000 1.043 290 R CA 0.490 56.542 56.100 -0.080 0.000 1.083 290 R CB 0.323 30.576 30.300 -0.079 0.000 0.974 290 R HN 0.835 nan 8.270 nan 0.000 0.436 291 T N -1.389 113.096 114.554 -0.114 0.000 2.907 291 T HA 0.586 4.934 4.350 -0.003 0.000 0.292 291 T C 0.032 174.640 174.700 -0.153 0.000 1.043 291 T CA -1.005 61.018 62.100 -0.129 0.000 1.003 291 T CB 2.179 71.006 68.868 -0.067 0.000 1.084 291 T HN 0.578 nan 8.240 nan 0.000 0.483 292 G N 0.338 109.029 108.800 -0.182 0.000 2.368 292 G HA2 0.642 4.600 3.960 -0.003 0.000 0.320 292 G HA3 0.642 4.600 3.960 -0.003 0.000 0.320 292 G C -0.336 174.522 174.900 -0.070 0.000 1.158 292 G CA -0.850 44.162 45.100 -0.147 0.000 0.912 292 G HN 1.109 nan 8.290 nan 0.000 0.456 293 A N 1.502 124.297 122.820 -0.041 0.000 2.306 293 A HA 0.812 5.130 4.320 -0.003 0.000 0.314 293 A C -0.539 177.045 177.584 -0.001 0.000 1.164 293 A CA -0.729 51.297 52.037 -0.018 0.000 0.822 293 A CB 1.767 20.755 19.000 -0.019 0.000 1.130 293 A HN 1.538 nan 8.150 nan 0.000 0.496 294 V N 0.969 120.888 119.914 0.009 0.000 3.048 294 V HA 0.827 4.945 4.120 -0.003 0.000 0.303 294 V C -0.242 175.869 176.094 0.029 0.000 1.214 294 V CA 0.778 63.098 62.300 0.034 0.000 0.984 294 V CB 2.140 34.000 31.823 0.062 0.000 1.054 294 V HN 2.395 nan 8.190 nan 0.000 0.430 295 G N 4.989 113.837 108.800 0.081 0.000 2.781 295 G HA2 0.169 4.127 3.960 -0.003 0.000 0.468 295 G HA3 0.169 4.127 3.960 -0.003 0.000 0.468 295 G C -0.419 174.618 174.900 0.228 0.000 1.186 295 G CA -0.334 44.871 45.100 0.174 0.000 1.220 295 G HN 1.769 nan 8.290 nan 0.000 0.564 296 L N 0.097 121.434 121.223 0.191 0.000 3.608 296 L HA -0.193 4.146 4.340 -0.003 0.000 0.422 296 L C 0.509 177.434 176.870 0.092 0.000 1.260 296 L CA 0.544 55.469 54.840 0.141 0.000 0.889 296 L CB -0.888 41.281 42.059 0.183 0.000 1.821 296 L HN 0.632 nan 8.230 nan 0.000 0.884 297 I N 0.299 120.900 120.570 0.052 0.000 2.297 297 I HA 0.159 4.327 4.170 -0.003 0.000 0.291 297 I C 1.317 177.404 176.117 -0.050 0.000 1.033 297 I CA 0.600 61.911 61.300 0.019 0.000 1.253 297 I CB 1.224 39.231 38.000 0.012 0.000 1.396 297 I HN 0.255 nan 8.210 nan 0.000 0.476 298 T N -0.799 113.747 114.554 -0.012 0.000 3.087 298 T HA 0.184 4.532 4.350 -0.003 0.000 0.283 298 T C 0.478 175.250 174.700 0.121 0.000 0.956 298 T CA -0.142 61.933 62.100 -0.042 0.000 0.894 298 T CB 0.390 69.266 68.868 0.013 0.000 1.160 298 T HN 0.399 nan 8.240 nan 0.000 0.532 299 T N 2.937 117.612 114.554 0.202 0.000 2.886 299 T HA 0.498 4.846 4.350 -0.003 0.000 0.292 299 T C -2.325 172.578 174.700 0.340 0.000 1.012 299 T CA -1.442 60.831 62.100 0.290 0.000 0.982 299 T CB 2.286 71.251 68.868 0.163 0.000 1.018 299 T HN -0.283 nan 8.240 nan 0.000 0.451 300 P HA -0.013 nan 4.420 nan 0.000 0.218 300 P C 0.920 178.325 177.300 0.175 0.000 1.149 300 P CA 0.977 64.227 63.100 0.249 0.000 0.817 300 P CB 0.399 32.163 31.700 0.108 0.000 0.785 301 E N -0.655 119.627 120.200 0.135 0.000 2.107 301 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 301 E C 2.184 178.839 176.600 0.092 0.000 0.982 301 E CA 0.755 57.214 56.400 0.098 0.000 0.809 301 E CB -0.632 29.115 29.700 0.078 0.000 0.756 301 E HN 0.328 nan 8.360 nan 0.000 0.459 302 Q N 0.531 120.392 119.800 0.102 0.000 2.020 302 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 302 Q C 2.132 178.181 176.000 0.083 0.000 0.982 302 Q CA 1.647 57.502 55.803 0.086 0.000 0.838 302 Q CB -0.194 28.598 28.738 0.089 0.000 0.899 302 Q HN 0.285 nan 8.270 nan 0.000 0.423 303 A N 0.863 123.750 122.820 0.111 0.000 1.883 303 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 303 A C 1.907 179.531 177.584 0.068 0.000 1.186 303 A CA 1.938 54.029 52.037 0.091 0.000 0.624 303 A CB -0.865 18.213 19.000 0.130 0.000 0.822 303 A HN 0.579 nan 8.150 nan 0.000 0.444 304 E N -0.413 119.837 120.200 0.084 0.000 2.085 304 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 304 E C 1.992 178.621 176.600 0.049 0.000 0.994 304 E CA 2.181 58.622 56.400 0.068 0.000 0.801 304 E CB -0.570 29.181 29.700 0.086 0.000 0.743 304 E HN 0.524 nan 8.360 nan 0.000 0.453 305 T N 0.836 115.420 114.554 0.050 0.000 2.777 305 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 305 T C 1.758 176.474 174.700 0.027 0.000 1.040 305 T CA 1.361 63.484 62.100 0.038 0.000 1.141 305 T CB -0.362 68.530 68.868 0.040 0.000 0.868 305 T HN 0.346 nan 8.240 nan 0.000 0.444 306 L N 0.239 121.478 121.223 0.026 0.000 2.141 306 L HA 0.147 4.485 4.340 -0.003 0.000 0.209 306 L C 2.100 178.975 176.870 0.008 0.000 1.094 306 L CA 1.510 56.358 54.840 0.014 0.000 0.763 306 L CB -1.213 40.852 42.059 0.010 0.000 0.908 306 L HN 0.146 nan 8.230 nan 0.000 0.437 307 L N -0.688 120.542 121.223 0.011 0.000 2.056 307 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 307 L C 2.918 179.793 176.870 0.009 0.000 1.078 307 L CA 0.960 55.803 54.840 0.005 0.000 0.749 307 L CB -0.816 41.246 42.059 0.005 0.000 0.901 307 L HN 0.375 nan 8.230 nan 0.000 0.433 308 Q N 0.027 119.837 119.800 0.017 0.000 2.181 308 Q HA -0.161 4.177 4.340 -0.003 0.000 0.205 308 Q C 2.252 178.259 176.000 0.011 0.000 0.980 308 Q CA 1.654 57.467 55.803 0.017 0.000 0.862 308 Q CB -0.282 28.469 28.738 0.023 0.000 0.905 308 Q HN 0.540 nan 8.270 nan 0.000 0.429 309 A N -0.254 122.571 122.820 0.009 0.000 2.206 309 A HA 0.256 4.574 4.320 -0.003 0.000 0.211 309 A C 1.476 179.061 177.584 0.001 0.000 1.158 309 A CA 0.973 53.013 52.037 0.005 0.000 0.761 309 A CB -0.289 18.713 19.000 0.004 0.000 0.801 309 A HN 0.429 nan 8.150 nan 0.000 0.473 310 G N -1.015 107.785 108.800 -0.001 0.000 2.160 310 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.251 310 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.251 310 G C 0.897 175.791 174.900 -0.009 0.000 1.008 310 G CA 0.736 45.833 45.100 -0.005 0.000 0.724 310 G HN 0.493 nan 8.290 nan 0.000 0.514 311 S N -0.675 115.019 115.700 -0.010 0.000 2.436 311 S HA 0.544 5.012 4.470 -0.003 0.000 0.228 311 S C 1.233 175.820 174.600 -0.021 0.000 1.014 311 S CA 1.642 59.832 58.200 -0.016 0.000 0.950 311 S CB 0.156 63.344 63.200 -0.019 0.000 0.784 311 S HN 1.878 nan 8.310 nan 0.000 0.504 312 A N 0.346 123.153 122.820 -0.023 0.000 2.599 312 A HA 0.616 4.934 4.320 -0.003 0.000 0.290 312 A C -1.066 176.496 177.584 -0.036 0.000 1.101 312 A CA -0.624 51.392 52.037 -0.034 0.000 0.674 312 A CB 0.405 19.384 19.000 -0.036 0.000 1.277 312 A HN 0.068 nan 8.150 nan 0.000 0.419 313 D N -0.884 119.484 120.400 -0.053 0.000 2.388 313 D HA 0.319 4.957 4.640 -0.003 0.000 0.208 313 D C -0.142 176.130 176.300 -0.046 0.000 1.035 313 D CA 0.568 54.540 54.000 -0.047 0.000 0.875 313 D CB 0.580 41.347 40.800 -0.054 0.000 0.984 313 D HN 0.273 nan 8.370 nan 0.000 0.508 314 L N 0.586 121.773 121.223 -0.060 0.000 2.431 314 L HA 0.471 4.809 4.340 -0.003 0.000 0.266 314 L C -1.577 175.272 176.870 -0.035 0.000 0.978 314 L CA -0.950 53.863 54.840 -0.046 0.000 0.822 314 L CB 2.189 44.213 42.059 -0.058 0.000 1.310 314 L HN -0.294 nan 8.230 nan 0.000 0.409 315 V N 5.910 125.813 119.914 -0.020 0.000 2.350 315 V HA 0.436 4.555 4.120 -0.003 0.000 0.276 315 V C -0.227 175.873 176.094 0.011 0.000 1.028 315 V CA -0.397 61.900 62.300 -0.005 0.000 0.860 315 V CB 1.262 33.086 31.823 0.002 0.000 0.990 315 V HN 0.562 nan 8.190 nan 0.000 0.453 316 L N 6.447 127.681 121.223 0.018 0.000 2.307 316 L HA 0.574 4.912 4.340 -0.003 0.000 0.282 316 L C -0.333 176.553 176.870 0.025 0.000 1.051 316 L CA -0.008 54.856 54.840 0.039 0.000 0.804 316 L CB 1.219 43.313 42.059 0.058 0.000 1.197 316 L HN 0.402 nan 8.230 nan 0.000 0.431 317 L N 2.204 123.440 121.223 0.021 0.000 2.341 317 L HA 0.644 4.982 4.340 -0.003 0.000 0.278 317 L C 0.671 177.557 176.870 0.026 0.000 1.005 317 L CA -0.290 54.536 54.840 -0.024 0.000 0.818 317 L CB 1.706 43.705 42.059 -0.100 0.000 1.259 317 L HN 0.795 nan 8.230 nan 0.000 0.418 318 G N 1.619 110.439 108.800 0.033 0.000 2.508 318 G HA2 0.097 4.056 3.960 -0.003 0.000 0.217 318 G HA3 0.097 4.056 3.960 -0.003 0.000 0.217 318 G C 1.147 176.086 174.900 0.066 0.000 2.004 318 G CA -0.174 44.974 45.100 0.079 0.000 0.750 318 G HN 0.554 nan 8.290 nan 0.000 0.730 319 R N -0.248 120.290 120.500 0.064 0.000 2.127 319 R HA -0.036 4.302 4.340 -0.003 0.000 0.238 319 R C 2.429 178.746 176.300 0.028 0.000 1.134 319 R CA 1.065 57.202 56.100 0.061 0.000 0.975 319 R CB -0.556 29.782 30.300 0.064 0.000 0.865 319 R HN 0.224 nan 8.270 nan 0.000 0.447 320 V N 1.140 121.036 119.914 -0.030 0.000 2.515 320 V HA -0.140 3.978 4.120 -0.003 0.000 0.250 320 V C 1.703 177.778 176.094 -0.031 0.000 1.058 320 V CA 1.541 63.796 62.300 -0.075 0.000 1.064 320 V CB -0.102 31.568 31.823 -0.256 0.000 0.675 320 V HN 0.304 nan 8.190 nan 0.000 0.461 321 L N -0.871 120.343 121.223 -0.016 0.000 2.552 321 L HA 0.017 4.355 4.340 -0.003 0.000 0.227 321 L C 2.090 178.996 176.870 0.061 0.000 1.146 321 L CA 0.572 55.441 54.840 0.049 0.000 0.858 321 L CB -0.280 41.812 42.059 0.056 0.000 0.969 321 L HN 0.330 nan 8.230 nan 0.000 0.451 322 L N -0.012 121.255 121.223 0.073 0.000 2.162 322 L HA -0.072 4.266 4.340 -0.003 0.000 0.205 322 L C 2.717 179.629 176.870 0.071 0.000 1.086 322 L CA 0.957 55.857 54.840 0.100 0.000 0.778 322 L CB -0.256 41.878 42.059 0.124 0.000 0.928 322 L HN 0.377 nan 8.230 nan 0.000 0.446 323 R N -1.307 119.226 120.500 0.056 0.000 2.265 323 R HA 0.056 4.395 4.340 -0.003 0.000 0.194 323 R C -0.027 176.296 176.300 0.039 0.000 0.931 323 R CA 0.400 56.525 56.100 0.041 0.000 1.032 323 R CB 0.132 30.454 30.300 0.038 0.000 0.980 323 R HN 0.008 nan 8.270 nan 0.000 0.497 324 D N 1.272 121.713 120.400 0.068 0.000 2.621 324 D HA 0.204 4.843 4.640 -0.003 0.000 0.274 324 D C -1.967 174.437 176.300 0.173 0.000 1.215 324 D CA -2.274 51.794 54.000 0.113 0.000 0.810 324 D CB 1.545 42.459 40.800 0.190 0.000 1.248 324 D HN -0.045 nan 8.370 nan 0.000 0.517 325 P HA -0.069 nan 4.420 nan 0.000 0.229 325 P C 0.651 178.216 177.300 0.442 0.000 1.160 325 P CA 0.395 63.610 63.100 0.191 0.000 0.777 325 P CB 0.176 31.928 31.700 0.087 0.000 0.814 326 Y N -1.774 118.627 120.300 0.168 0.000 2.470 326 Y HA 0.153 4.701 4.550 -0.003 0.000 0.284 326 Y C 1.946 177.985 175.900 0.231 0.000 1.188 326 Y CA -1.806 56.416 58.100 0.203 0.000 1.269 326 Y CB -1.708 36.881 38.460 0.215 0.000 1.094 326 Y HN -0.128 nan 8.280 nan 0.000 0.518 327 F N 2.617 122.722 119.950 0.258 0.000 2.082 327 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 327 F C -0.946 174.987 175.800 0.221 0.000 1.091 327 F CA 1.912 60.031 58.000 0.198 0.000 1.230 327 F CB -1.198 37.893 39.000 0.150 0.000 0.983 327 F HN 0.010 nan 8.300 nan 0.000 0.485 328 P HA -0.106 nan 4.420 nan 0.000 0.223 328 P C 1.828 179.226 177.300 0.165 0.000 1.151 328 P CA 1.458 64.708 63.100 0.250 0.000 0.787 328 P CB -0.114 31.792 31.700 0.344 0.000 0.788 329 L N -0.962 120.331 121.223 0.116 0.000 2.109 329 L HA -0.056 4.282 4.340 -0.003 0.000 0.207 329 L C 2.766 179.675 176.870 0.066 0.000 1.086 329 L CA 1.198 56.073 54.840 0.059 0.000 0.760 329 L CB -0.637 41.472 42.059 0.083 0.000 0.910 329 L HN -0.115 nan 8.230 nan 0.000 0.437 330 R N 0.771 121.308 120.500 0.061 0.000 2.073 330 R HA -0.187 4.152 4.340 -0.003 0.000 0.234 330 R C 2.389 178.588 176.300 -0.168 0.000 1.134 330 R CA 1.562 57.635 56.100 -0.046 0.000 0.952 330 R CB -0.326 29.922 30.300 -0.086 0.000 0.850 330 R HN 0.296 nan 8.270 nan 0.000 0.433 331 A N 0.922 123.539 122.820 -0.338 0.000 1.873 331 A HA -0.220 4.099 4.320 -0.003 0.000 0.218 331 A C 2.452 179.985 177.584 -0.086 0.000 1.193 331 A CA 2.146 54.044 52.037 -0.232 0.000 0.629 331 A CB -1.186 17.678 19.000 -0.227 0.000 0.826 331 A HN 0.602 nan 8.150 nan 0.000 0.447 332 A N -0.335 122.302 122.820 -0.306 0.000 1.908 332 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 332 A C 2.159 179.521 177.584 -0.369 0.000 1.181 332 A CA 2.264 53.796 52.037 -0.841 0.000 0.627 332 A CB -0.510 17.778 19.000 -1.187 0.000 0.818 332 A HN 0.628 nan 8.150 nan 0.000 0.445 333 K N -0.353 119.920 120.400 -0.212 0.000 2.097 333 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 333 K C 1.925 178.478 176.600 -0.077 0.000 1.050 333 K CA 1.200 57.420 56.287 -0.111 0.000 0.938 333 K CB -0.309 32.169 32.500 -0.037 0.000 0.718 333 K HN 0.351 nan 8.250 nan 0.000 0.442 334 A N 0.657 123.437 122.820 -0.068 0.000 2.168 334 A HA 0.054 4.372 4.320 -0.003 0.000 0.215 334 A C 1.471 179.048 177.584 -0.011 0.000 1.152 334 A CA 0.631 52.650 52.037 -0.030 0.000 0.716 334 A CB -0.119 18.867 19.000 -0.022 0.000 0.794 334 A HN 0.324 nan 8.150 nan 0.000 0.465 335 L N -1.087 120.122 121.223 -0.024 0.000 2.872 335 L HA 0.308 4.646 4.340 -0.003 0.000 0.245 335 L C 1.351 178.210 176.870 -0.019 0.000 1.211 335 L CA 0.317 55.165 54.840 0.013 0.000 1.013 335 L CB -0.002 42.114 42.059 0.095 0.000 1.326 335 L HN 0.461 nan 8.230 nan 0.000 0.525 336 G N 0.508 109.281 108.800 -0.045 0.000 2.179 336 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.257 336 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.257 336 G C 0.060 174.914 174.900 -0.077 0.000 1.010 336 G CA 0.258 45.330 45.100 -0.047 0.000 0.736 336 G HN 0.182 nan 8.290 nan 0.000 0.513 337 V N 0.250 120.076 119.914 -0.147 0.000 2.547 337 V HA 0.792 4.910 4.120 -0.003 0.000 0.299 337 V C 0.851 176.811 176.094 -0.223 0.000 1.040 337 V CA -0.547 61.632 62.300 -0.202 0.000 0.913 337 V CB 1.790 33.420 31.823 -0.321 0.000 0.992 337 V HN 1.114 nan 8.190 nan 0.000 0.449 338 A N 6.706 129.426 122.820 -0.167 0.000 2.444 338 A HA 0.545 4.863 4.320 -0.003 0.000 0.273 338 A C -1.767 175.697 177.584 -0.201 0.000 1.136 338 A CA -0.863 51.087 52.037 -0.144 0.000 0.799 338 A CB -0.476 18.466 19.000 -0.096 0.000 1.081 338 A HN 0.674 nan 8.150 nan 0.000 0.509 339 P HA 0.145 nan 4.420 nan 0.000 0.274 339 P C -0.429 176.729 177.300 -0.236 0.000 1.231 339 P CA -0.368 62.575 63.100 -0.261 0.000 0.790 339 P CB 0.763 32.324 31.700 -0.233 0.000 0.951 340 E N 1.017 121.091 120.200 -0.210 0.000 1.814 340 E HA 0.225 4.573 4.350 -0.003 0.000 0.264 340 E C -0.644 175.795 176.600 -0.267 0.000 1.179 340 E CA -0.330 55.963 56.400 -0.179 0.000 0.972 340 E CB 0.151 29.791 29.700 -0.100 0.000 1.077 340 E HN 0.161 nan 8.360 nan 0.000 0.417 341 V N 5.376 125.097 119.914 -0.322 0.000 2.472 341 V HA 0.253 4.371 4.120 -0.003 0.000 0.290 341 V C -2.023 173.906 176.094 -0.274 0.000 1.037 341 V CA -2.011 60.027 62.300 -0.437 0.000 0.908 341 V CB 1.450 32.912 31.823 -0.601 0.000 0.985 341 V HN 0.565 nan 8.190 nan 0.000 0.454 342 P HA 0.175 nan 4.420 nan 0.000 0.268 342 P C -2.189 174.988 177.300 -0.205 0.000 1.205 342 P CA -1.179 61.751 63.100 -0.283 0.000 0.771 342 P CB 0.124 31.531 31.700 -0.489 0.000 0.858 343 P HA -0.182 nan 4.420 nan 0.000 0.216 343 P C 1.247 178.518 177.300 -0.049 0.000 1.150 343 P CA 1.470 64.522 63.100 -0.081 0.000 0.837 343 P CB -0.077 31.581 31.700 -0.071 0.000 0.786 344 Q N -1.915 117.816 119.800 -0.115 0.000 2.248 344 Q HA -0.175 4.163 4.340 -0.003 0.000 0.208 344 Q C 0.996 177.095 176.000 0.166 0.000 0.984 344 Q CA 1.303 57.076 55.803 -0.051 0.000 0.875 344 Q CB -0.682 27.946 28.738 -0.184 0.000 0.910 344 Q HN 0.395 nan 8.270 nan 0.000 0.433 345 Y N 0.125 120.459 120.300 0.056 0.000 2.524 345 Y HA 0.195 4.744 4.550 -0.002 0.000 0.266 345 Y C 1.408 177.421 175.900 0.189 0.000 1.180 345 Y CA -0.415 57.774 58.100 0.148 0.000 1.244 345 Y CB -0.125 38.474 38.460 0.230 0.000 1.125 345 Y HN 0.177 nan 8.280 nan 0.000 0.524 346 Q N 0.122 120.056 119.800 0.222 0.000 2.096 346 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 346 Q C 1.617 177.733 176.000 0.193 0.000 0.982 346 Q CA 1.059 56.956 55.803 0.157 0.000 0.850 346 Q CB -0.035 28.745 28.738 0.070 0.000 0.901 346 Q HN 0.299 nan 8.270 nan 0.000 0.422 347 R N -0.173 120.424 120.500 0.163 0.000 2.328 347 R HA -0.022 4.316 4.340 -0.003 0.000 0.207 347 R C 1.725 178.088 176.300 0.105 0.000 1.056 347 R CA 0.910 57.078 56.100 0.113 0.000 1.016 347 R CB -0.457 29.892 30.300 0.082 0.000 0.872 347 R HN 0.300 nan 8.270 nan 0.000 0.471 348 G N -1.036 107.869 108.800 0.174 0.000 3.126 348 G HA2 0.171 4.129 3.960 -0.003 0.000 0.224 348 G HA3 0.171 4.129 3.960 -0.003 0.000 0.224 348 G C 0.050 174.865 174.900 -0.141 0.000 1.142 348 G CA -0.129 44.979 45.100 0.012 0.000 0.759 348 G HN 0.047 nan 8.290 nan 0.000 0.550 349 F N 0.000 119.959 119.950 0.015 0.000 2.286 349 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 349 F CA 0.000 58.003 58.000 0.004 0.000 1.383 349 F CB 0.000 39.006 39.000 0.010 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574