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 2e2m_1_G DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.611 174.600 0.018 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 I N 0.474 121.062 120.570 0.031 0.000 2.696 5 I HA 0.575 4.745 4.170 -0.001 0.000 0.284 5 I C -2.292 173.875 176.117 0.084 0.000 1.129 5 I CA -1.461 59.895 61.300 0.092 0.000 1.410 5 I CB -0.045 38.011 38.000 0.092 0.000 1.399 5 I HN 0.182 nan 8.210 nan 0.000 0.579 6 P HA 0.398 nan 4.420 nan 0.000 0.274 6 P C -0.968 176.402 177.300 0.116 0.000 1.260 6 P CA -0.410 62.742 63.100 0.087 0.000 0.793 6 P CB 0.536 32.273 31.700 0.063 0.000 1.048 7 L N -0.336 120.936 121.223 0.081 0.000 2.323 7 L HA 0.477 4.816 4.340 -0.001 0.000 0.265 7 L C 0.165 177.080 176.870 0.075 0.000 1.012 7 L CA -1.235 53.648 54.840 0.072 0.000 0.820 7 L CB 1.227 43.309 42.059 0.038 0.000 1.334 7 L HN 0.226 nan 8.230 nan 0.000 0.427 8 I N 1.704 122.314 120.570 0.066 0.000 2.741 8 I HA 0.114 4.284 4.170 -0.001 0.000 0.288 8 I C 1.231 177.368 176.117 0.033 0.000 1.192 8 I CA 1.257 62.588 61.300 0.052 0.000 1.426 8 I CB 0.078 38.102 38.000 0.042 0.000 1.367 8 I HN 0.967 nan 8.210 nan 0.000 0.563 9 G N 4.193 113.008 108.800 0.025 0.000 2.349 9 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.213 9 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.213 9 G C 0.150 175.058 174.900 0.014 0.000 1.044 9 G CA -0.535 44.573 45.100 0.013 0.000 0.633 9 G HN 0.595 nan 8.290 nan 0.000 0.506 10 E N 1.299 121.514 120.200 0.025 0.000 2.392 10 E HA 0.411 4.761 4.350 -0.001 0.000 0.264 10 E C 0.705 177.324 176.600 0.033 0.000 1.024 10 E CA -0.462 55.951 56.400 0.022 0.000 0.903 10 E CB 0.845 30.557 29.700 0.019 0.000 0.963 10 E HN 0.400 nan 8.360 nan 0.000 0.432 11 R N 1.940 122.458 120.500 0.030 0.000 2.643 11 R HA 0.034 4.373 4.340 -0.001 0.000 0.270 11 R C -0.466 175.886 176.300 0.087 0.000 1.061 11 R CA -0.282 55.854 56.100 0.060 0.000 1.107 11 R CB 0.349 30.679 30.300 0.050 0.000 0.999 11 R HN 0.434 nan 8.270 nan 0.000 0.460 12 F N 5.857 125.806 119.950 -0.001 0.000 2.578 12 F HA 0.168 4.695 4.527 -0.001 0.000 0.381 12 F C -1.698 174.101 175.800 -0.003 0.000 1.069 12 F CA -1.704 56.296 58.000 -0.001 0.000 1.231 12 F CB 0.556 39.596 39.000 0.067 0.000 1.086 12 F HN 0.475 nan 8.300 nan 0.000 0.564 13 P HA -0.091 nan 4.420 nan 0.000 0.258 13 P C -0.963 176.267 177.300 -0.117 0.000 1.172 13 P CA 0.327 63.237 63.100 -0.317 0.000 0.762 13 P CB 0.322 31.744 31.700 -0.464 0.000 0.764 14 E N 4.287 124.482 120.200 -0.008 0.000 2.415 14 E HA 0.200 4.550 4.350 -0.001 0.000 0.260 14 E C -0.086 176.524 176.600 0.015 0.000 1.016 14 E CA 0.577 57.004 56.400 0.045 0.000 0.924 14 E CB -0.236 29.480 29.700 0.027 0.000 0.961 14 E HN 0.336 nan 8.360 nan 0.000 0.459 15 M N 1.641 121.269 119.600 0.047 0.000 2.471 15 M HA 0.506 4.985 4.480 -0.001 0.000 0.284 15 M C -1.037 175.273 176.300 0.016 0.000 1.203 15 M CA -0.897 54.415 55.300 0.020 0.000 0.915 15 M CB 2.054 34.660 32.600 0.011 0.000 1.734 15 M HN -0.011 nan 8.290 nan 0.000 0.485 16 E N 2.562 122.759 120.200 -0.005 0.000 2.197 16 E HA 0.616 4.965 4.350 -0.001 0.000 0.281 16 E C -0.976 175.610 176.600 -0.024 0.000 0.995 16 E CA -0.403 55.984 56.400 -0.021 0.000 0.808 16 E CB 2.505 32.191 29.700 -0.023 0.000 1.093 16 E HN 0.665 nan 8.360 nan 0.000 0.394 17 V N 0.043 119.933 119.914 -0.041 0.000 2.876 17 V HA 0.580 4.699 4.120 -0.001 0.000 0.312 17 V C -0.090 175.969 176.094 -0.058 0.000 1.085 17 V CA -0.910 61.366 62.300 -0.039 0.000 0.945 17 V CB 1.950 33.755 31.823 -0.030 0.000 1.017 17 V HN 0.468 nan 8.190 nan 0.000 0.428 18 T N 3.284 117.809 114.554 -0.048 0.000 2.749 18 T HA 0.642 4.992 4.350 -0.001 0.000 0.287 18 T C 0.344 175.016 174.700 -0.048 0.000 0.970 18 T CA 0.076 62.141 62.100 -0.059 0.000 0.980 18 T CB 0.987 69.814 68.868 -0.067 0.000 0.924 18 T HN 1.216 nan 8.240 nan 0.000 0.456 19 T N -0.989 113.537 114.554 -0.046 0.000 2.919 19 T HA 0.392 4.742 4.350 -0.001 0.000 0.282 19 T C 0.733 175.445 174.700 0.020 0.000 1.020 19 T CA -0.838 61.258 62.100 -0.007 0.000 0.994 19 T CB 1.198 70.039 68.868 -0.045 0.000 1.180 19 T HN 0.420 nan 8.240 nan 0.000 0.566 20 D N -1.637 118.818 120.400 0.090 0.000 2.363 20 D HA -0.041 4.598 4.640 -0.001 0.000 0.226 20 D C 1.154 177.549 176.300 0.159 0.000 1.020 20 D CA 0.698 54.763 54.000 0.108 0.000 0.892 20 D CB -0.548 40.350 40.800 0.163 0.000 0.900 20 D HN 0.788 nan 8.370 nan 0.000 0.531 21 H N -0.715 118.328 119.070 -0.046 0.000 2.654 21 H HA 0.395 4.951 4.556 -0.000 0.000 0.264 21 H C 0.990 176.282 175.328 -0.060 0.000 0.954 21 H CA 0.243 56.261 56.048 -0.050 0.000 1.199 21 H CB 1.094 30.824 29.762 -0.054 0.000 1.446 21 H HN 0.302 nan 8.280 nan 0.000 0.516 22 G N 0.436 109.261 108.800 0.042 0.000 2.346 22 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.294 22 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.294 22 G C -1.395 173.470 174.900 -0.058 0.000 1.294 22 G CA -0.650 44.438 45.100 -0.019 0.000 0.962 22 G HN 0.033 nan 8.290 nan 0.000 0.508 23 V N 1.054 120.929 119.914 -0.065 0.000 2.498 23 V HA 0.630 4.750 4.120 -0.001 0.000 0.279 23 V C 0.844 176.865 176.094 -0.122 0.000 1.048 23 V CA 0.339 62.590 62.300 -0.082 0.000 0.967 23 V CB 0.461 32.251 31.823 -0.056 0.000 0.988 23 V HN 1.011 nan 8.190 nan 0.000 0.473 24 I N 1.379 121.849 120.570 -0.167 0.000 2.969 24 I HA 0.695 4.865 4.170 -0.001 0.000 0.307 24 I C -0.774 175.243 176.117 -0.165 0.000 1.149 24 I CA -1.196 59.961 61.300 -0.238 0.000 1.008 24 I CB 2.306 39.975 38.000 -0.552 0.000 1.232 24 I HN 0.456 nan 8.210 nan 0.000 0.435 25 K N 4.190 124.512 120.400 -0.131 0.000 2.235 25 K HA 0.673 4.993 4.320 -0.001 0.000 0.266 25 K C -1.565 174.977 176.600 -0.098 0.000 0.980 25 K CA -0.568 55.671 56.287 -0.079 0.000 0.849 25 K CB 1.330 33.806 32.500 -0.041 0.000 1.098 25 K HN 0.684 nan 8.250 nan 0.000 0.445 26 L N 6.279 127.475 121.223 -0.045 0.000 2.331 26 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 26 L C -1.593 175.363 176.870 0.143 0.000 1.022 26 L CA -2.172 52.649 54.840 -0.033 0.000 0.812 26 L CB 1.878 43.941 42.059 0.007 0.000 1.257 26 L HN 0.630 nan 8.230 nan 0.000 0.435 27 P HA -0.000 nan 4.420 nan 0.000 0.249 27 P C 0.334 177.623 177.300 -0.019 0.000 1.229 27 P CA 0.240 63.360 63.100 0.033 0.000 0.788 27 P CB 0.344 32.215 31.700 0.286 0.000 1.072 28 D N 0.076 120.467 120.400 -0.014 0.000 2.172 28 D HA -0.226 4.414 4.640 -0.001 0.000 0.196 28 D C 1.764 177.999 176.300 -0.108 0.000 0.999 28 D CA 1.433 55.413 54.000 -0.035 0.000 0.856 28 D CB -0.996 39.789 40.800 -0.026 0.000 0.934 28 D HN 0.359 nan 8.370 nan 0.000 0.453 29 H N -1.116 117.760 119.070 -0.324 0.000 2.460 29 H HA -0.166 4.389 4.556 -0.001 0.000 0.297 29 H C 1.309 176.300 175.328 -0.562 0.000 1.103 29 H CA 1.678 57.421 56.048 -0.509 0.000 1.292 29 H CB -0.052 29.245 29.762 -0.775 0.000 1.376 29 H HN 0.292 nan 8.280 nan 0.000 0.531 30 Y N -2.475 117.745 120.300 -0.134 0.000 2.558 30 Y HA 0.075 4.624 4.550 -0.001 0.000 0.273 30 Y C 2.411 178.301 175.900 -0.016 0.000 1.100 30 Y CA 0.299 58.348 58.100 -0.084 0.000 1.276 30 Y CB 0.380 38.797 38.460 -0.072 0.000 1.196 30 Y HN 0.003 nan 8.280 nan 0.000 0.527 31 V N -0.577 119.405 119.914 0.113 0.000 2.343 31 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 31 V C 2.131 178.240 176.094 0.024 0.000 1.051 31 V CA 2.280 64.623 62.300 0.072 0.000 1.036 31 V CB -0.810 31.046 31.823 0.054 0.000 0.654 31 V HN 0.323 nan 8.190 nan 0.000 0.451 32 S N -0.399 115.285 115.700 -0.027 0.000 2.400 32 S HA -0.266 4.204 4.470 -0.001 0.000 0.232 32 S C 1.875 176.451 174.600 -0.040 0.000 1.025 32 S CA 1.479 59.649 58.200 -0.049 0.000 0.993 32 S CB -0.328 62.814 63.200 -0.097 0.000 0.808 32 S HN 0.701 nan 8.310 nan 0.000 0.478 33 Q N -0.047 119.727 119.800 -0.043 0.000 2.451 33 Q HA 0.207 4.546 4.340 -0.001 0.000 0.206 33 Q C 1.186 177.218 176.000 0.054 0.000 0.947 33 Q CA 0.304 56.102 55.803 -0.008 0.000 0.937 33 Q CB 0.083 28.812 28.738 -0.015 0.000 1.025 33 Q HN 0.604 nan 8.270 nan 0.000 0.511 34 G N 1.950 110.793 108.800 0.072 0.000 2.246 34 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.273 34 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.273 34 G C -0.256 174.746 174.900 0.170 0.000 1.055 34 G CA 0.177 45.339 45.100 0.104 0.000 0.851 34 G HN 0.037 nan 8.290 nan 0.000 0.500 35 K N -1.031 119.493 120.400 0.207 0.000 2.203 35 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 35 K C 0.004 176.807 176.600 0.340 0.000 0.944 35 K CA -0.889 55.568 56.287 0.283 0.000 0.829 35 K CB 1.268 33.930 32.500 0.270 0.000 1.125 35 K HN 0.140 nan 8.250 nan 0.000 0.430 36 W N 2.611 123.955 121.300 0.072 0.000 2.126 36 W HA 0.246 4.905 4.660 -0.001 0.000 0.346 36 W C 0.440 176.956 176.519 -0.005 0.000 1.279 36 W CA 0.047 57.403 57.345 0.018 0.000 1.259 36 W CB 0.120 29.568 29.460 -0.020 0.000 1.133 36 W HN 0.454 nan 8.180 nan 0.000 0.592 37 F N -0.509 119.389 119.950 -0.087 0.000 2.608 37 F HA 0.723 5.250 4.527 -0.000 0.000 0.309 37 F C -1.638 174.024 175.800 -0.230 0.000 1.103 37 F CA -1.614 56.167 58.000 -0.364 0.000 0.954 37 F CB 0.720 39.154 39.000 -0.944 0.000 1.267 37 F HN -0.057 nan 8.300 nan 0.000 0.444 38 V N 4.749 124.560 119.914 -0.171 0.000 2.334 38 V HA 0.375 4.495 4.120 -0.001 0.000 0.281 38 V C -0.432 175.598 176.094 -0.107 0.000 1.016 38 V CA -0.602 61.622 62.300 -0.128 0.000 0.832 38 V CB 1.374 33.165 31.823 -0.053 0.000 0.999 38 V HN 0.876 nan 8.190 nan 0.000 0.439 39 L N 7.001 128.193 121.223 -0.053 0.000 2.292 39 L HA 0.681 5.020 4.340 -0.001 0.000 0.284 39 L C -0.958 175.919 176.870 0.011 0.000 1.065 39 L CA -0.291 54.485 54.840 -0.106 0.000 0.806 39 L CB 0.747 42.858 42.059 0.087 0.000 1.175 39 L HN 0.682 nan 8.230 nan 0.000 0.431 40 F N 1.685 121.577 119.950 -0.097 0.000 2.539 40 F HA 0.635 5.162 4.527 -0.001 0.000 0.318 40 F C -0.296 175.434 175.800 -0.118 0.000 1.135 40 F CA -0.800 57.122 58.000 -0.130 0.000 0.915 40 F CB 1.009 39.868 39.000 -0.236 0.000 1.176 40 F HN 0.185 nan 8.300 nan 0.000 0.440 41 S N 2.067 117.756 115.700 -0.018 0.000 2.646 41 S HA 0.542 5.012 4.470 -0.001 0.000 0.276 41 S C -1.023 173.408 174.600 -0.282 0.000 1.222 41 S CA -0.595 57.592 58.200 -0.023 0.000 1.014 41 S CB 0.654 63.913 63.200 0.097 0.000 0.991 41 S HN 0.670 nan 8.310 nan 0.000 0.533 42 H N 0.409 119.619 119.070 0.233 0.000 2.966 42 H HA 0.224 4.780 4.556 -0.000 0.000 0.347 42 H C -2.306 173.114 175.328 0.152 0.000 1.048 42 H CA -1.509 54.672 56.048 0.222 0.000 1.295 42 H CB 1.738 31.677 29.762 0.296 0.000 1.744 42 H HN 0.280 nan 8.280 nan 0.000 0.513 43 P HA -0.100 nan 4.420 nan 0.000 0.215 43 P C -0.035 177.305 177.300 0.066 0.000 1.157 43 P CA 1.539 64.712 63.100 0.122 0.000 0.874 43 P CB 0.633 32.413 31.700 0.132 0.000 0.790 44 A N -2.078 120.762 122.820 0.035 0.000 2.612 44 A HA 0.474 4.794 4.320 -0.001 0.000 0.293 44 A C -1.403 175.984 177.584 -0.327 0.000 1.075 44 A CA -0.629 51.360 52.037 -0.079 0.000 0.680 44 A CB 0.551 19.500 19.000 -0.084 0.000 1.279 44 A HN -0.205 nan 8.150 nan 0.000 0.411 45 D N -0.355 119.766 120.400 -0.466 0.000 2.358 45 D HA 0.560 5.200 4.640 -0.001 0.000 0.244 45 D C -0.027 175.616 176.300 -1.095 0.000 1.163 45 D CA 0.301 53.569 54.000 -1.219 0.000 0.945 45 D CB -0.101 40.282 40.800 -0.696 0.000 1.152 45 D HN 0.482 nan 8.370 nan 0.000 0.451 46 F N -1.111 117.695 119.950 -1.906 0.000 2.969 46 F HA -0.232 4.295 4.527 -0.001 0.000 0.273 46 F C 0.324 175.749 175.800 -0.626 0.000 0.986 46 F CA 0.435 57.784 58.000 -1.086 0.000 0.926 46 F CB -2.012 36.571 39.000 -0.696 0.000 0.887 46 F HN 0.158 nan 8.300 nan 0.000 0.816 47 T N -2.325 111.978 114.554 -0.418 0.000 2.861 47 T HA 0.536 4.886 4.350 -0.001 0.000 0.287 47 T C -1.264 173.423 174.700 -0.021 0.000 1.003 47 T CA -1.722 60.282 62.100 -0.160 0.000 0.977 47 T CB 2.957 71.749 68.868 -0.127 0.000 0.996 47 T HN -0.136 nan 8.240 nan 0.000 0.448 48 P HA -0.066 nan 4.420 nan 0.000 0.213 48 P C 1.113 178.455 177.300 0.071 0.000 1.170 48 P CA 0.495 63.620 63.100 0.041 0.000 0.898 48 P CB -0.201 31.516 31.700 0.028 0.000 0.787 52 T N 1.230 115.840 114.554 0.094 0.000 2.849 52 T HA -0.060 4.290 4.350 -0.001 0.000 0.270 52 T C 1.495 176.273 174.700 0.131 0.000 1.066 52 T CA 1.890 64.056 62.100 0.111 0.000 1.130 52 T CB -0.223 68.698 68.868 0.087 0.000 0.864 52 T HN 0.447 nan 8.240 nan 0.000 0.481 53 E N -0.098 120.206 120.200 0.174 0.000 2.112 53 E HA 0.085 4.435 4.350 -0.001 0.000 0.190 53 E C 1.741 178.627 176.600 0.477 0.000 0.979 53 E CA 0.626 57.187 56.400 0.268 0.000 0.814 53 E CB -0.190 29.734 29.700 0.374 0.000 0.762 53 E HN 0.401 nan 8.360 nan 0.000 0.460 54 F N 0.609 120.643 119.950 0.140 0.000 2.069 54 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 54 F C 2.293 178.221 175.800 0.214 0.000 1.113 54 F CA 0.774 58.883 58.000 0.180 0.000 1.214 54 F CB -1.086 37.821 39.000 -0.154 0.000 0.978 54 F HN -0.106 nan 8.300 nan 0.000 0.474 55 V N -0.898 119.198 119.914 0.303 0.000 2.252 55 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 55 V C 2.604 178.808 176.094 0.184 0.000 1.056 55 V CA 2.206 64.619 62.300 0.190 0.000 1.022 55 V CB -1.226 30.681 31.823 0.141 0.000 0.641 55 V HN 0.412 nan 8.190 nan 0.000 0.445 56 S N -1.008 114.780 115.700 0.146 0.000 2.383 56 S HA -0.200 4.270 4.470 -0.001 0.000 0.229 56 S C 1.851 176.478 174.600 0.045 0.000 1.030 56 S CA 1.820 60.048 58.200 0.048 0.000 1.002 56 S CB -0.460 62.707 63.200 -0.055 0.000 0.829 56 S HN 0.520 nan 8.310 nan 0.000 0.467 57 F N 1.435 121.431 119.950 0.076 0.000 2.171 57 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 57 F C 2.514 178.492 175.800 0.297 0.000 1.090 57 F CA 1.006 59.044 58.000 0.064 0.000 1.293 57 F CB -0.390 38.454 39.000 -0.259 0.000 1.013 57 F HN 0.289 nan 8.300 nan 0.000 0.486 58 A N -0.463 122.671 122.820 0.523 0.000 2.014 58 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 58 A C 2.176 179.931 177.584 0.285 0.000 1.163 58 A CA 0.813 53.086 52.037 0.393 0.000 0.652 58 A CB -0.347 18.740 19.000 0.145 0.000 0.808 58 A HN 0.127 nan 8.150 nan 0.000 0.449 59 R N -0.399 120.231 120.500 0.216 0.000 2.235 59 R HA 0.054 4.393 4.340 -0.001 0.000 0.213 59 R C 0.753 177.150 176.300 0.163 0.000 1.059 59 R CA 0.739 56.930 56.100 0.152 0.000 0.997 59 R CB -0.157 30.201 30.300 0.098 0.000 0.884 59 R HN 0.477 nan 8.270 nan 0.000 0.462 60 R N -0.858 119.774 120.500 0.220 0.000 2.613 60 R HA 0.081 4.421 4.340 -0.001 0.000 0.361 60 R C 0.791 177.293 176.300 0.337 0.000 1.072 60 R CA -0.236 55.970 56.100 0.178 0.000 1.089 60 R CB 0.205 30.544 30.300 0.064 0.000 1.343 60 R HN 0.095 nan 8.270 nan 0.000 0.571 61 Y N 1.510 121.977 120.300 0.277 0.000 2.181 61 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 61 Y C 2.128 178.180 175.900 0.253 0.000 1.146 61 Y CA 1.823 60.120 58.100 0.328 0.000 1.164 61 Y CB 0.307 38.928 38.460 0.268 0.000 0.982 61 Y HN -0.003 nan 8.280 nan 0.000 0.515 62 E N 0.183 120.478 120.200 0.157 0.000 2.208 62 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 62 E C 1.719 178.307 176.600 -0.021 0.000 0.988 62 E CA 1.347 57.766 56.400 0.031 0.000 0.828 62 E CB -0.276 29.482 29.700 0.097 0.000 0.763 62 E HN 0.458 nan 8.360 nan 0.000 0.478 63 D N -0.625 119.760 120.400 -0.024 0.000 2.117 63 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 63 D C 1.598 177.773 176.300 -0.209 0.000 0.987 63 D CA 0.943 54.874 54.000 -0.116 0.000 0.829 63 D CB -0.236 40.450 40.800 -0.189 0.000 0.961 63 D HN 0.276 nan 8.370 nan 0.000 0.460 64 F N 1.104 120.981 119.950 -0.122 0.000 2.146 64 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 64 F C 2.689 178.381 175.800 -0.181 0.000 1.096 64 F CA 0.632 58.539 58.000 -0.156 0.000 1.275 64 F CB -0.033 38.885 39.000 -0.138 0.000 1.008 64 F HN -0.157 nan 8.300 nan 0.000 0.480 65 Q N 0.152 119.901 119.800 -0.084 0.000 2.124 65 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 65 Q C 2.233 178.206 176.000 -0.045 0.000 0.977 65 Q CA 1.199 56.932 55.803 -0.118 0.000 0.850 65 Q CB -0.573 28.036 28.738 -0.215 0.000 0.901 65 Q HN 0.416 nan 8.270 nan 0.000 0.429 66 R N 0.279 120.753 120.500 -0.044 0.000 2.115 66 R HA -0.007 4.332 4.340 -0.001 0.000 0.230 66 R C 1.834 178.112 176.300 -0.036 0.000 1.111 66 R CA 0.645 56.728 56.100 -0.028 0.000 0.976 66 R CB -0.000 30.286 30.300 -0.023 0.000 0.870 66 R HN 0.179 nan 8.270 nan 0.000 0.445 67 L N -0.091 121.097 121.223 -0.058 0.000 2.611 67 L HA 0.208 4.547 4.340 -0.001 0.000 0.229 67 L C 0.622 177.433 176.870 -0.097 0.000 1.137 67 L CA 0.299 55.080 54.840 -0.099 0.000 0.901 67 L CB 0.458 42.423 42.059 -0.156 0.000 1.098 67 L HN 0.486 nan 8.230 nan 0.000 0.456 68 G N 0.965 109.750 108.800 -0.024 0.000 2.295 68 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.287 68 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.287 68 G C -0.203 174.748 174.900 0.086 0.000 1.055 68 G CA 0.202 45.322 45.100 0.033 0.000 0.922 68 G HN 0.152 nan 8.290 nan 0.000 0.503 69 V N 0.177 120.141 119.914 0.084 0.000 2.487 69 V HA 0.495 4.615 4.120 -0.001 0.000 0.298 69 V C -0.353 175.766 176.094 0.042 0.000 1.028 69 V CA -1.077 61.302 62.300 0.132 0.000 0.860 69 V CB 1.952 33.910 31.823 0.225 0.000 0.991 69 V HN 0.258 nan 8.190 nan 0.000 0.427 70 D N 3.610 123.995 120.400 -0.024 0.000 2.225 70 D HA 0.639 5.278 4.640 -0.001 0.000 0.249 70 D C -0.345 175.812 176.300 -0.239 0.000 1.052 70 D CA -0.133 53.801 54.000 -0.110 0.000 0.909 70 D CB 1.758 42.472 40.800 -0.142 0.000 1.186 70 D HN 0.331 nan 8.370 nan 0.000 0.431 71 L N 1.742 122.844 121.223 -0.201 0.000 2.325 71 L HA 0.620 4.960 4.340 -0.001 0.000 0.278 71 L C -0.336 176.300 176.870 -0.391 0.000 1.023 71 L CA -0.832 53.782 54.840 -0.376 0.000 0.811 71 L CB 1.508 43.206 42.059 -0.602 0.000 1.249 71 L HN 0.242 nan 8.230 nan 0.000 0.431 72 I N 1.100 121.282 120.570 -0.647 0.000 2.610 72 I HA 0.572 4.742 4.170 -0.001 0.000 0.289 72 I C -0.225 175.173 176.117 -1.198 0.000 1.163 72 I CA -0.136 60.787 61.300 -0.628 0.000 1.044 72 I CB 1.804 39.607 38.000 -0.329 0.000 1.251 72 I HN 0.602 nan 8.210 nan 0.000 0.424 73 G N 7.090 115.336 108.800 -0.924 0.000 2.462 73 G HA2 0.605 4.565 3.960 -0.001 0.000 0.319 73 G HA3 0.605 4.565 3.960 -0.001 0.000 0.319 73 G C -1.639 173.112 174.900 -0.247 0.000 1.171 73 G CA -0.513 44.100 45.100 -0.812 0.000 0.920 73 G HN 0.449 nan 8.290 nan 0.000 0.499 74 L N 0.829 122.053 121.223 0.001 0.000 2.409 74 L HA 0.760 5.100 4.340 -0.001 0.000 0.272 74 L C -0.864 176.173 176.870 0.278 0.000 0.980 74 L CA -0.531 54.382 54.840 0.121 0.000 0.826 74 L CB 1.523 43.632 42.059 0.082 0.000 1.268 74 L HN 0.603 nan 8.230 nan 0.000 0.407 75 S N 3.062 118.939 115.700 0.295 0.000 2.546 75 S HA 0.590 5.060 4.470 -0.001 0.000 0.274 75 S C -0.626 174.157 174.600 0.306 0.000 1.121 75 S CA -0.440 57.955 58.200 0.325 0.000 0.887 75 S CB 1.867 65.240 63.200 0.290 0.000 1.094 75 S HN 0.358 nan 8.310 nan 0.000 0.474 76 V N 4.278 124.317 119.914 0.209 0.000 2.052 76 V HA 0.426 4.546 4.120 -0.001 0.000 0.281 76 V C -0.117 176.048 176.094 0.119 0.000 1.668 76 V CA 0.057 62.436 62.300 0.132 0.000 1.621 76 V CB -1.244 30.623 31.823 0.074 0.000 1.488 76 V HN 0.699 nan 8.190 nan 0.000 0.513 77 D N 0.064 120.563 120.400 0.165 0.000 2.615 77 D HA 0.321 4.961 4.640 -0.001 0.000 0.267 77 D C -0.256 175.954 176.300 -0.151 0.000 1.236 77 D CA -0.296 53.754 54.000 0.083 0.000 0.839 77 D CB 2.573 43.485 40.800 0.185 0.000 1.380 77 D HN 0.406 nan 8.370 nan 0.000 0.433 78 S N -0.732 114.891 115.700 -0.129 0.000 2.589 78 S HA 0.066 4.536 4.470 -0.001 0.000 0.265 78 S C 1.224 175.527 174.600 -0.494 0.000 1.342 78 S CA -0.537 57.538 58.200 -0.209 0.000 1.005 78 S CB 1.370 64.600 63.200 0.050 0.000 0.909 78 S HN 0.314 nan 8.310 nan 0.000 0.555 79 V N 1.652 121.226 119.914 -0.567 0.000 2.515 79 V HA -0.062 4.058 4.120 -0.001 0.000 0.250 79 V C 1.640 177.515 176.094 -0.364 0.000 1.058 79 V CA 1.706 63.669 62.300 -0.561 0.000 1.064 79 V CB -1.101 30.369 31.823 -0.588 0.000 0.675 79 V HN 0.849 nan 8.190 nan 0.000 0.461 80 F N -0.183 119.771 119.950 0.007 0.000 2.259 80 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 80 F C 2.705 178.592 175.800 0.145 0.000 1.088 80 F CA 1.347 59.390 58.000 0.073 0.000 1.358 80 F CB -0.791 38.241 39.000 0.053 0.000 1.040 80 F HN 0.046 nan 8.300 nan 0.000 0.505 81 S N -0.965 114.911 115.700 0.294 0.000 2.368 81 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 81 S C 1.794 176.631 174.600 0.395 0.000 1.029 81 S CA 1.013 59.427 58.200 0.357 0.000 0.988 81 S CB -0.369 63.010 63.200 0.299 0.000 0.838 81 S HN 0.345 nan 8.310 nan 0.000 0.462 82 H N 1.487 120.670 119.070 0.189 0.000 2.319 82 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 82 H C 2.031 177.480 175.328 0.202 0.000 1.092 82 H CA 1.294 57.480 56.048 0.230 0.000 1.302 82 H CB -0.691 29.166 29.762 0.159 0.000 1.373 82 H HN 0.366 nan 8.280 nan 0.000 0.497 83 I N 0.301 121.048 120.570 0.296 0.000 2.179 83 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 83 I C 2.276 178.541 176.117 0.247 0.000 1.088 83 I CA 1.126 62.555 61.300 0.215 0.000 1.357 83 I CB -0.199 37.906 38.000 0.176 0.000 1.051 83 I HN 0.063 nan 8.210 nan 0.000 0.409 84 K N -0.024 120.567 120.400 0.318 0.000 2.152 84 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 84 K C 1.784 178.661 176.600 0.461 0.000 1.048 84 K CA 1.259 57.787 56.287 0.402 0.000 0.933 84 K CB -0.499 32.293 32.500 0.487 0.000 0.721 84 K HN 0.447 nan 8.250 nan 0.000 0.447 85 W N 2.287 123.569 121.300 -0.030 0.000 2.408 85 W HA -0.083 4.576 4.660 -0.001 0.000 0.311 85 W C 1.766 178.277 176.519 -0.014 0.000 1.190 85 W CA 1.094 58.196 57.345 -0.405 0.000 1.321 85 W CB -0.412 28.611 29.460 -0.728 0.000 1.143 85 W HN -0.037 nan 8.180 nan 0.000 0.501 86 K N 0.013 120.458 120.400 0.075 0.000 2.103 86 K HA -0.250 4.070 4.320 -0.001 0.000 0.207 86 K C 1.988 178.642 176.600 0.091 0.000 1.048 86 K CA 1.933 58.211 56.287 -0.016 0.000 0.930 86 K CB -0.431 32.047 32.500 -0.036 0.000 0.716 86 K HN 0.189 nan 8.250 nan 0.000 0.444 87 E N -0.369 119.938 120.200 0.178 0.000 2.153 87 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 87 E C 1.671 178.434 176.600 0.273 0.000 0.988 87 E CA 1.036 57.553 56.400 0.194 0.000 0.811 87 E CB -0.049 29.782 29.700 0.218 0.000 0.746 87 E HN 0.410 nan 8.360 nan 0.000 0.466 88 W N 0.528 121.957 121.300 0.215 0.000 2.409 88 W HA -0.045 4.614 4.660 -0.001 0.000 0.299 88 W C 1.679 178.342 176.519 0.240 0.000 1.203 88 W CA 1.182 58.698 57.345 0.285 0.000 1.298 88 W CB -0.036 29.632 29.460 0.346 0.000 1.127 88 W HN 0.010 nan 8.180 nan 0.000 0.528 89 I N 0.359 121.180 120.570 0.417 0.000 2.202 89 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 89 I C 2.437 178.561 176.117 0.013 0.000 1.091 89 I CA 1.886 63.319 61.300 0.221 0.000 1.368 89 I CB -0.782 37.305 38.000 0.145 0.000 1.058 89 I HN 0.039 nan 8.210 nan 0.000 0.410 90 E N 1.030 121.235 120.200 0.009 0.000 2.204 90 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 90 E C 2.326 178.881 176.600 -0.074 0.000 0.990 90 E CA 1.039 57.419 56.400 -0.034 0.000 0.821 90 E CB 0.121 29.805 29.700 -0.026 0.000 0.750 90 E HN 0.340 nan 8.360 nan 0.000 0.477 91 R N -1.163 119.277 120.500 -0.100 0.000 2.105 91 R HA 0.004 4.343 4.340 -0.001 0.000 0.214 91 R C 2.011 178.086 176.300 -0.376 0.000 1.091 91 R CA 0.728 56.711 56.100 -0.196 0.000 1.007 91 R CB 0.144 30.356 30.300 -0.147 0.000 0.912 91 R HN 0.299 nan 8.270 nan 0.000 0.450 92 H N -1.001 117.742 119.070 -0.545 0.000 2.553 92 H HA 0.132 4.688 4.556 -0.001 0.000 0.276 92 H C 1.719 176.824 175.328 -0.373 0.000 0.979 92 H CA 0.856 56.526 56.048 -0.630 0.000 1.268 92 H CB 0.767 29.697 29.762 -1.386 0.000 1.450 92 H HN 0.192 nan 8.280 nan 0.000 0.527 93 I N -0.859 119.610 120.570 -0.169 0.000 3.339 93 I HA 0.087 4.257 4.170 -0.001 0.000 0.285 93 I C 1.586 177.683 176.117 -0.033 0.000 1.201 93 I CA 0.786 62.066 61.300 -0.033 0.000 1.434 93 I CB 0.762 38.796 38.000 0.056 0.000 1.152 93 I HN 0.321 nan 8.210 nan 0.000 0.443 94 G N 1.304 110.068 108.800 -0.060 0.000 2.159 94 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.227 94 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.227 94 G C 0.108 174.990 174.900 -0.031 0.000 0.986 94 G CA -0.102 44.967 45.100 -0.052 0.000 0.651 94 G HN 0.128 nan 8.290 nan 0.000 0.523 95 V N 1.352 121.254 119.914 -0.019 0.000 2.384 95 V HA 0.546 4.666 4.120 -0.001 0.000 0.287 95 V C 0.827 176.894 176.094 -0.045 0.000 1.020 95 V CA -0.903 61.387 62.300 -0.016 0.000 0.850 95 V CB 1.584 33.416 31.823 0.015 0.000 0.987 95 V HN 0.413 nan 8.190 nan 0.000 0.436 96 R N 4.707 125.166 120.500 -0.069 0.000 2.340 96 R HA 0.384 4.724 4.340 -0.001 0.000 0.300 96 R C -0.753 175.428 176.300 -0.198 0.000 1.069 96 R CA -0.580 55.452 56.100 -0.113 0.000 0.984 96 R CB 0.587 30.826 30.300 -0.103 0.000 1.003 96 R HN 0.542 nan 8.270 nan 0.000 0.459 97 I N 8.427 128.828 120.570 -0.281 0.000 2.287 97 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 97 I C -1.708 174.029 176.117 -0.633 0.000 1.069 97 I CA -2.649 58.318 61.300 -0.554 0.000 1.237 97 I CB 0.966 38.598 38.000 -0.613 0.000 1.418 97 I HN 0.536 nan 8.210 nan 0.000 0.481 98 P HA -0.029 nan 4.420 nan 0.000 0.217 98 P C 0.341 177.427 177.300 -0.356 0.000 1.154 98 P CA 0.707 63.506 63.100 -0.502 0.000 0.841 98 P CB 0.049 31.257 31.700 -0.820 0.000 0.790 99 F N 0.325 120.117 119.950 -0.263 0.000 2.450 99 F HA 0.487 5.014 4.527 -0.000 0.000 0.339 99 F C -2.299 173.239 175.800 -0.437 0.000 1.146 99 F CA -3.491 54.350 58.000 -0.266 0.000 1.267 99 F CB -1.430 37.474 39.000 -0.161 0.000 1.178 99 F HN -0.162 nan 8.300 nan 0.000 0.585 100 P HA 0.353 nan 4.420 nan 0.000 0.276 100 P C -0.788 176.403 177.300 -0.181 0.000 1.244 100 P CA -0.176 62.641 63.100 -0.472 0.000 0.801 100 P CB 1.538 32.904 31.700 -0.556 0.000 1.006 101 I N 1.792 122.309 120.570 -0.089 0.000 2.436 101 I HA 0.351 4.521 4.170 -0.001 0.000 0.289 101 I C 0.529 176.709 176.117 0.105 0.000 1.010 101 I CA -1.071 60.211 61.300 -0.030 0.000 1.098 101 I CB 1.512 39.479 38.000 -0.054 0.000 1.266 101 I HN 0.139 nan 8.210 nan 0.000 0.434 102 I N 5.382 125.992 120.570 0.065 0.000 2.587 102 I HA 0.146 4.315 4.170 -0.001 0.000 0.284 102 I C 0.907 177.170 176.117 0.243 0.000 1.134 102 I CA 0.112 61.470 61.300 0.096 0.000 1.410 102 I CB 0.715 38.737 38.000 0.037 0.000 1.392 102 I HN 0.665 nan 8.210 nan 0.000 0.545 103 A N 5.317 128.212 122.820 0.125 0.000 2.395 103 A HA 0.182 4.502 4.320 -0.001 0.000 0.286 103 A C -0.102 177.479 177.584 -0.005 0.000 1.193 103 A CA -0.185 51.824 52.037 -0.047 0.000 0.852 103 A CB -0.077 18.773 19.000 -0.251 0.000 1.118 103 A HN 0.688 nan 8.150 nan 0.000 0.524 104 D N 3.987 124.419 120.400 0.053 0.000 2.456 104 D HA 0.338 4.978 4.640 -0.001 0.000 0.287 104 D C -2.490 173.826 176.300 0.027 0.000 1.186 104 D CA -1.619 52.408 54.000 0.045 0.000 0.916 104 D CB 1.093 41.943 40.800 0.083 0.000 1.029 104 D HN 0.307 nan 8.370 nan 0.000 0.498 105 P HA 0.138 nan 4.420 nan 0.000 0.276 105 P C 0.082 177.386 177.300 0.007 0.000 1.244 105 P CA 0.084 63.185 63.100 0.001 0.000 0.801 105 P CB 1.312 33.007 31.700 -0.008 0.000 1.006 106 Q N 0.273 120.079 119.800 0.009 0.000 2.261 106 Q HA -0.238 4.101 4.340 -0.001 0.000 0.155 106 Q C 1.010 177.017 176.000 0.012 0.000 0.598 106 Q CA 1.295 57.103 55.803 0.009 0.000 1.376 106 Q CB -2.376 26.366 28.738 0.006 0.000 1.356 106 Q HN 0.945 nan 8.270 nan 0.000 0.947 107 G N -0.301 108.511 108.800 0.020 0.000 2.249 107 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.273 107 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.273 107 G C 0.437 175.351 174.900 0.023 0.000 1.036 107 G CA 1.057 46.173 45.100 0.028 0.000 0.824 107 G HN 0.406 nan 8.290 nan 0.000 0.504 108 T N -0.354 114.209 114.554 0.015 0.000 2.746 108 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 108 T C 2.598 177.300 174.700 0.004 0.000 1.039 108 T CA 1.690 63.794 62.100 0.006 0.000 1.142 108 T CB -0.117 68.751 68.868 0.000 0.000 0.866 108 T HN 0.381 nan 8.240 nan 0.000 0.444 109 V N 1.807 121.727 119.914 0.011 0.000 2.358 109 V HA -0.076 4.043 4.120 -0.001 0.000 0.246 109 V C 2.937 179.039 176.094 0.012 0.000 1.047 109 V CA 1.473 63.777 62.300 0.007 0.000 1.035 109 V CB -1.286 30.551 31.823 0.024 0.000 0.658 109 V HN 0.523 nan 8.190 nan 0.000 0.452 110 A N -0.196 122.649 122.820 0.041 0.000 1.969 110 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 110 A C 2.419 180.036 177.584 0.055 0.000 1.169 110 A CA 1.458 53.535 52.037 0.068 0.000 0.635 110 A CB -0.452 18.598 19.000 0.084 0.000 0.810 110 A HN 0.464 nan 8.150 nan 0.000 0.445 111 R N -1.251 119.268 120.500 0.031 0.000 2.092 111 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 111 R C 2.398 178.699 176.300 0.002 0.000 1.119 111 R CA 1.392 57.504 56.100 0.020 0.000 0.970 111 R CB -0.168 30.138 30.300 0.011 0.000 0.864 111 R HN 0.391 nan 8.270 nan 0.000 0.440 112 R N 0.999 121.486 120.500 -0.021 0.000 2.115 112 R HA -0.021 4.318 4.340 -0.001 0.000 0.230 112 R C 1.756 178.002 176.300 -0.090 0.000 1.111 112 R CA 1.290 57.354 56.100 -0.060 0.000 0.976 112 R CB -0.349 29.902 30.300 -0.082 0.000 0.870 112 R HN 0.186 nan 8.270 nan 0.000 0.445 113 L N -0.968 120.210 121.223 -0.075 0.000 2.554 113 L HA 0.243 4.582 4.340 -0.001 0.000 0.226 113 L C 1.014 177.948 176.870 0.107 0.000 1.137 113 L CA 0.546 55.339 54.840 -0.078 0.000 0.863 113 L CB -0.013 41.976 42.059 -0.116 0.000 0.985 113 L HN 0.541 nan 8.230 nan 0.000 0.451 114 G N 0.355 109.205 108.800 0.083 0.000 2.160 114 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 114 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 114 G C 0.557 175.543 174.900 0.143 0.000 1.022 114 G CA 0.220 45.377 45.100 0.096 0.000 0.741 114 G HN 0.343 nan 8.290 nan 0.000 0.508 115 L N -1.269 120.062 121.223 0.180 0.000 2.592 115 L HA 0.554 4.894 4.340 -0.001 0.000 0.227 115 L C 1.331 178.282 176.870 0.136 0.000 1.127 115 L CA 0.263 55.232 54.840 0.215 0.000 0.884 115 L CB 0.103 42.322 42.059 0.265 0.000 1.065 115 L HN 0.352 nan 8.230 nan 0.000 0.457 122 T N -1.684 112.826 114.554 -0.072 0.000 10.649 122 T HA -0.419 3.931 4.350 -0.001 0.000 0.405 122 T C 1.184 175.834 174.700 -0.083 0.000 1.545 122 T CA 2.632 64.673 62.100 -0.099 0.000 2.508 122 T CB -2.285 66.491 68.868 -0.154 0.000 2.850 122 T HN 0.882 nan 8.240 nan 0.000 1.062 123 H N 1.876 120.979 119.070 0.056 0.000 2.423 123 H HA 0.032 4.587 4.556 -0.001 0.000 0.297 123 H C 2.834 178.208 175.328 0.077 0.000 1.075 123 H CA 2.035 58.120 56.048 0.061 0.000 1.342 123 H CB -0.615 29.175 29.762 0.047 0.000 1.395 123 H HN 0.938 nan 8.280 nan 0.000 0.530 124 T N -0.897 113.764 114.554 0.178 0.000 3.035 124 T HA -0.006 4.343 4.350 -0.001 0.000 0.268 124 T C 1.192 175.988 174.700 0.160 0.000 1.109 124 T CA 0.145 62.335 62.100 0.149 0.000 1.119 124 T CB -0.730 68.205 68.868 0.112 0.000 0.900 124 T HN -0.055 nan 8.240 nan 0.000 0.503 125 V N 2.906 122.904 119.914 0.141 0.000 2.266 125 V HA 0.298 4.417 4.120 -0.001 0.000 0.240 125 V C 0.697 176.879 176.094 0.147 0.000 1.225 125 V CA 0.038 62.426 62.300 0.147 0.000 1.237 125 V CB -1.458 30.437 31.823 0.120 0.000 1.343 125 V HN 0.411 nan 8.190 nan 0.000 0.496 126 R N 1.633 122.230 120.500 0.163 0.000 3.288 126 R HA 0.824 5.164 4.340 -0.001 0.000 0.245 126 R C 0.261 176.582 176.300 0.035 0.000 1.436 126 R CA -0.353 55.807 56.100 0.101 0.000 1.036 126 R CB 1.684 32.066 30.300 0.137 0.000 1.500 126 R HN 0.721 nan 8.270 nan 0.000 0.493 127 G N 0.100 108.847 108.800 -0.088 0.000 2.699 127 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.686 127 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.686 127 G C -1.416 173.279 174.900 -0.342 0.000 1.301 127 G CA -0.794 44.027 45.100 -0.465 0.000 0.816 127 G HN 0.336 nan 8.290 nan 0.000 0.595 128 V N 0.882 120.505 119.914 -0.484 0.000 2.588 128 V HA 0.720 4.840 4.120 -0.001 0.000 0.304 128 V C -0.518 175.339 176.094 -0.395 0.000 1.042 128 V CA -0.638 61.538 62.300 -0.207 0.000 0.877 128 V CB 1.758 33.565 31.823 -0.026 0.000 0.996 128 V HN 0.682 nan 8.190 nan 0.000 0.425 129 F N 4.818 124.745 119.950 -0.039 0.000 2.402 129 F HA 0.588 5.114 4.527 -0.001 0.000 0.355 129 F C 0.209 175.941 175.800 -0.113 0.000 1.123 129 F CA -0.448 57.535 58.000 -0.029 0.000 1.021 129 F CB 1.370 40.421 39.000 0.085 0.000 1.160 129 F HN 0.241 nan 8.300 nan 0.000 0.451 130 I N 4.990 125.587 120.570 0.045 0.000 2.306 130 I HA 0.327 4.497 4.170 -0.001 0.000 0.288 130 I C -0.789 175.248 176.117 -0.133 0.000 1.036 130 I CA -0.632 60.660 61.300 -0.012 0.000 1.221 130 I CB 0.826 38.888 38.000 0.103 0.000 1.385 130 I HN 0.202 nan 8.210 nan 0.000 0.472 131 V N 5.592 125.243 119.914 -0.439 0.000 2.459 131 V HA 0.245 4.364 4.120 -0.001 0.000 0.295 131 V C 0.020 175.644 176.094 -0.785 0.000 1.029 131 V CA -0.813 61.098 62.300 -0.648 0.000 0.874 131 V CB 1.759 32.877 31.823 -1.177 0.000 0.985 131 V HN 0.733 nan 8.190 nan 0.000 0.438 132 D N 4.333 124.131 120.400 -1.003 0.000 2.414 132 D HA 0.267 4.907 4.640 -0.001 0.000 0.251 132 D C 1.143 176.838 176.300 -1.007 0.000 1.252 132 D CA 0.004 52.908 54.000 -1.825 0.000 0.999 132 D CB 1.494 41.417 40.800 -1.463 0.000 1.093 132 D HN 0.483 nan 8.370 nan 0.000 0.515 133 A N 0.053 122.324 122.820 -0.914 0.000 2.121 133 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 133 A C 2.150 179.661 177.584 -0.123 0.000 1.154 133 A CA 0.863 52.755 52.037 -0.242 0.000 0.679 133 A CB -0.521 18.491 19.000 0.020 0.000 0.795 133 A HN 0.565 nan 8.150 nan 0.000 0.458 134 R N -1.612 118.780 120.500 -0.179 0.000 2.240 134 R HA 0.177 4.517 4.340 -0.001 0.000 0.203 134 R C 1.294 177.564 176.300 -0.050 0.000 1.011 134 R CA 0.675 56.723 56.100 -0.086 0.000 1.007 134 R CB -0.008 30.241 30.300 -0.086 0.000 0.911 134 R HN 0.667 nan 8.270 nan 0.000 0.468 135 G N 0.097 108.853 108.800 -0.074 0.000 2.134 135 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.209 135 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.209 135 G C -0.152 174.756 174.900 0.012 0.000 0.993 135 G CA -0.257 44.858 45.100 0.026 0.000 0.669 135 G HN 0.103 nan 8.290 nan 0.000 0.519 136 V N 1.624 121.480 119.914 -0.095 0.000 2.472 136 V HA 0.531 4.651 4.120 -0.001 0.000 0.290 136 V C 1.039 177.073 176.094 -0.100 0.000 1.037 136 V CA -0.810 61.450 62.300 -0.066 0.000 0.908 136 V CB 1.699 33.473 31.823 -0.082 0.000 0.985 136 V HN 0.305 nan 8.190 nan 0.000 0.454 137 I N 5.986 126.562 120.570 0.010 0.000 2.517 137 I HA 0.199 4.368 4.170 -0.001 0.000 0.285 137 I C 1.266 177.391 176.117 0.013 0.000 1.106 137 I CA 0.088 61.420 61.300 0.053 0.000 1.402 137 I CB 0.434 38.549 38.000 0.192 0.000 1.399 137 I HN 0.604 nan 8.210 nan 0.000 0.535 138 R N 3.288 123.780 120.500 -0.012 0.000 2.250 138 R HA 0.286 4.625 4.340 -0.001 0.000 0.194 138 R C -0.121 176.211 176.300 0.054 0.000 0.927 138 R CA 0.404 56.511 56.100 0.011 0.000 1.052 138 R CB 0.524 30.828 30.300 0.007 0.000 1.055 138 R HN 0.524 nan 8.270 nan 0.000 0.537 139 T N 0.989 115.577 114.554 0.058 0.000 3.097 139 T HA 0.509 4.858 4.350 -0.001 0.000 0.332 139 T C -0.870 173.830 174.700 -0.001 0.000 1.269 139 T CA -0.504 61.624 62.100 0.046 0.000 1.076 139 T CB 2.442 71.348 68.868 0.063 0.000 1.209 139 T HN -0.123 nan 8.240 nan 0.000 0.474 140 M N 3.461 123.042 119.600 -0.031 0.000 2.259 140 M HA 0.559 5.039 4.480 -0.001 0.000 0.304 140 M C -1.238 174.986 176.300 -0.126 0.000 1.019 140 M CA -0.588 54.604 55.300 -0.180 0.000 0.922 140 M CB 1.760 34.307 32.600 -0.088 0.000 1.600 140 M HN 0.286 nan 8.290 nan 0.000 0.433 141 L N 2.919 123.977 121.223 -0.275 0.000 2.334 141 L HA 0.564 4.903 4.340 -0.001 0.000 0.276 141 L C -1.416 175.254 176.870 -0.333 0.000 1.014 141 L CA -0.801 53.976 54.840 -0.106 0.000 0.815 141 L CB 1.472 43.597 42.059 0.109 0.000 1.268 141 L HN 0.640 nan 8.230 nan 0.000 0.428 142 Y N 1.339 121.636 120.300 -0.005 0.000 2.628 142 Y HA 0.362 4.912 4.550 -0.001 0.000 0.354 142 Y C -0.670 175.228 175.900 -0.004 0.000 1.061 142 Y CA -0.586 57.517 58.100 0.006 0.000 1.251 142 Y CB 0.630 39.062 38.460 -0.046 0.000 1.098 142 Y HN 0.318 nan 8.280 nan 0.000 0.626 143 Y N 3.563 123.902 120.300 0.065 0.000 2.304 143 Y HA 0.331 4.881 4.550 -0.000 0.000 0.327 143 Y C -1.785 174.163 175.900 0.081 0.000 1.209 143 Y CA -2.313 55.824 58.100 0.062 0.000 1.299 143 Y CB 0.443 38.926 38.460 0.037 0.000 1.249 143 Y HN 0.306 nan 8.280 nan 0.000 0.519 144 P HA 0.067 nan 4.420 nan 0.000 0.276 144 P C 0.221 177.618 177.300 0.161 0.000 1.252 144 P CA -0.404 62.785 63.100 0.149 0.000 0.802 144 P CB 0.775 32.532 31.700 0.094 0.000 1.035 145 M N 0.010 119.692 119.600 0.136 0.000 2.549 145 M HA -0.050 4.430 4.480 -0.001 0.000 0.260 145 M C 1.078 177.444 176.300 0.110 0.000 1.076 145 M CA 1.454 56.837 55.300 0.138 0.000 1.090 145 M CB -0.766 31.927 32.600 0.154 0.000 1.418 145 M HN 0.287 nan 8.290 nan 0.000 0.486 146 E N 1.144 121.397 120.200 0.088 0.000 2.465 146 E HA 0.235 4.585 4.350 -0.001 0.000 0.191 146 E C 0.032 176.681 176.600 0.080 0.000 1.053 146 E CA -0.063 56.376 56.400 0.066 0.000 0.869 146 E CB 0.280 30.004 29.700 0.039 0.000 0.977 146 E HN 0.604 nan 8.360 nan 0.000 0.483 147 L N 0.999 122.290 121.223 0.114 0.000 2.438 147 L HA 0.521 4.860 4.340 -0.001 0.000 0.270 147 L C -0.272 176.671 176.870 0.122 0.000 0.972 147 L CA -0.835 54.084 54.840 0.132 0.000 0.831 147 L CB 1.910 44.080 42.059 0.185 0.000 1.273 147 L HN 0.071 nan 8.230 nan 0.000 0.405 148 G N 3.695 112.532 108.800 0.062 0.000 2.432 148 G HA2 0.382 4.342 3.960 -0.001 0.000 0.257 148 G HA3 0.382 4.342 3.960 -0.001 0.000 0.257 148 G C -0.299 174.504 174.900 -0.162 0.000 1.238 148 G CA -0.475 44.616 45.100 -0.014 0.000 0.838 148 G HN 0.655 nan 8.290 nan 0.000 0.547 149 R N 0.083 120.367 120.500 -0.360 0.000 2.637 149 R HA 0.280 4.620 4.340 -0.001 0.000 0.269 149 R C -0.550 175.508 176.300 -0.403 0.000 1.089 149 R CA -0.702 54.952 56.100 -0.742 0.000 1.177 149 R CB 0.785 30.624 30.300 -0.768 0.000 1.091 149 R HN 0.342 nan 8.270 nan 0.000 0.540 150 L N 2.370 123.382 121.223 -0.351 0.000 2.287 150 L HA 0.129 4.468 4.340 -0.001 0.000 0.280 150 L C 0.562 177.291 176.870 -0.236 0.000 1.055 150 L CA 0.030 54.752 54.840 -0.195 0.000 0.863 150 L CB 1.551 43.570 42.059 -0.067 0.000 1.245 150 L HN 0.526 nan 8.230 nan 0.000 0.432 151 V N 2.783 122.500 119.914 -0.329 0.000 2.720 151 V HA -0.168 3.952 4.120 -0.001 0.000 0.256 151 V C 1.580 177.513 176.094 -0.269 0.000 1.082 151 V CA 1.472 63.519 62.300 -0.423 0.000 1.101 151 V CB -0.675 30.745 31.823 -0.672 0.000 0.693 151 V HN 0.730 nan 8.190 nan 0.000 0.479 152 D N 0.026 120.302 120.400 -0.207 0.000 2.219 152 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 152 D C 2.200 178.409 176.300 -0.151 0.000 0.970 152 D CA 1.170 55.062 54.000 -0.181 0.000 0.851 152 D CB 0.137 40.900 40.800 -0.062 0.000 0.943 152 D HN 0.511 nan 8.370 nan 0.000 0.488 153 E N 1.048 121.193 120.200 -0.092 0.000 2.107 153 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 153 E C 2.115 178.688 176.600 -0.046 0.000 0.982 153 E CA 0.490 56.869 56.400 -0.034 0.000 0.809 153 E CB -0.325 29.385 29.700 0.017 0.000 0.756 153 E HN 0.254 nan 8.360 nan 0.000 0.459 154 I N 0.192 120.725 120.570 -0.061 0.000 2.286 154 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 154 I C 2.204 178.286 176.117 -0.059 0.000 1.115 154 I CA 0.831 62.132 61.300 0.002 0.000 1.392 154 I CB -0.205 37.838 38.000 0.073 0.000 1.065 154 I HN 0.155 nan 8.210 nan 0.000 0.418 155 L N 0.064 121.110 121.223 -0.295 0.000 2.056 155 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 155 L C 2.766 179.295 176.870 -0.568 0.000 1.078 155 L CA 1.305 55.717 54.840 -0.713 0.000 0.749 155 L CB -0.516 40.732 42.059 -1.351 0.000 0.901 155 L HN 0.165 nan 8.230 nan 0.000 0.433 156 R N 0.387 120.710 120.500 -0.296 0.000 2.096 156 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 156 R C 2.298 178.623 176.300 0.041 0.000 1.127 156 R CA 1.421 57.539 56.100 0.029 0.000 0.968 156 R CB -0.242 30.133 30.300 0.124 0.000 0.861 156 R HN 0.303 nan 8.270 nan 0.000 0.440 157 I N 0.508 121.077 120.570 -0.001 0.000 2.142 157 I HA -0.292 3.878 4.170 -0.001 0.000 0.240 157 I C 2.348 178.459 176.117 -0.010 0.000 1.078 157 I CA 1.499 62.815 61.300 0.027 0.000 1.343 157 I CB -0.267 37.764 38.000 0.051 0.000 1.046 157 I HN 0.100 nan 8.210 nan 0.000 0.405 158 V N -0.832 119.039 119.914 -0.072 0.000 2.407 158 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 158 V C 2.464 178.365 176.094 -0.323 0.000 1.055 158 V CA 1.906 64.056 62.300 -0.249 0.000 1.049 158 V CB -0.958 30.703 31.823 -0.271 0.000 0.662 158 V HN 0.297 nan 8.190 nan 0.000 0.455 159 K N 1.913 122.217 120.400 -0.160 0.000 1.985 159 K HA 0.034 4.354 4.320 -0.001 0.000 0.210 159 K C 2.216 178.802 176.600 -0.023 0.000 1.047 159 K CA 2.045 58.305 56.287 -0.044 0.000 0.932 159 K CB -1.123 31.483 32.500 0.177 0.000 0.716 159 K HN 0.460 nan 8.250 nan 0.000 0.439 160 A N 0.353 123.193 122.820 0.034 0.000 1.978 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 160 A C 2.096 179.593 177.584 -0.144 0.000 1.170 160 A CA 1.537 53.519 52.037 -0.093 0.000 0.636 160 A CB -0.649 18.343 19.000 -0.013 0.000 0.810 160 A HN 0.341 nan 8.150 nan 0.000 0.448 161 L N -0.501 120.679 121.223 -0.071 0.000 2.109 161 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 161 L C 2.253 179.129 176.870 0.010 0.000 1.086 161 L CA 1.908 56.751 54.840 0.005 0.000 0.760 161 L CB -0.481 41.662 42.059 0.139 0.000 0.910 161 L HN 0.329 nan 8.230 nan 0.000 0.437 162 K N -1.136 119.198 120.400 -0.109 0.000 2.103 162 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 162 K C 2.036 178.609 176.600 -0.045 0.000 1.052 162 K CA 0.979 57.215 56.287 -0.085 0.000 0.945 162 K CB -0.103 32.247 32.500 -0.250 0.000 0.722 162 K HN 0.255 nan 8.250 nan 0.000 0.443 163 L N -0.216 120.957 121.223 -0.085 0.000 2.109 163 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 163 L C 2.467 179.273 176.870 -0.107 0.000 1.086 163 L CA 1.240 56.025 54.840 -0.092 0.000 0.760 163 L CB -0.597 41.377 42.059 -0.142 0.000 0.910 163 L HN 0.314 nan 8.230 nan 0.000 0.437 164 G N -0.387 108.332 108.800 -0.134 0.000 2.418 164 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 164 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 164 G C 1.082 175.960 174.900 -0.037 0.000 1.158 164 G CA 0.902 45.936 45.100 -0.109 0.000 0.771 164 G HN 0.284 nan 8.290 nan 0.000 0.545 165 D N 0.798 121.203 120.400 0.008 0.000 2.084 165 D HA -0.111 4.529 4.640 -0.001 0.000 0.194 165 D C 3.007 179.327 176.300 0.034 0.000 0.990 165 D CA 1.762 55.789 54.000 0.045 0.000 0.826 165 D CB -0.470 40.398 40.800 0.112 0.000 0.971 165 D HN 0.442 nan 8.370 nan 0.000 0.453 166 S N -0.576 115.140 115.700 0.028 0.000 2.453 166 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 166 S C 1.541 176.152 174.600 0.018 0.000 1.005 166 S CA 0.432 58.648 58.200 0.028 0.000 0.949 166 S CB -0.007 63.209 63.200 0.027 0.000 0.774 166 S HN 0.059 nan 8.310 nan 0.000 0.510 167 L N 0.717 121.942 121.223 0.003 0.000 2.693 167 L HA 0.438 4.778 4.340 -0.001 0.000 0.235 167 L C 0.368 177.240 176.870 0.003 0.000 1.127 167 L CA 0.143 54.986 54.840 0.006 0.000 0.914 167 L CB -0.556 41.500 42.059 -0.005 0.000 1.193 167 L HN 0.201 nan 8.230 nan 0.000 0.502 168 K N 0.617 121.016 120.400 -0.002 0.000 3.150 168 K HA -0.193 4.127 4.320 -0.001 0.000 0.267 168 K C -0.300 176.283 176.600 -0.028 0.000 1.028 168 K CA 0.370 56.655 56.287 -0.004 0.000 0.753 168 K CB -1.188 31.321 32.500 0.014 0.000 1.288 168 K HN 0.163 nan 8.250 nan 0.000 0.473 169 R N -0.346 120.121 120.500 -0.054 0.000 2.807 169 R HA 0.649 4.989 4.340 -0.001 0.000 0.276 169 R C -0.237 175.997 176.300 -0.111 0.000 0.979 169 R CA -0.510 55.538 56.100 -0.087 0.000 0.928 169 R CB 1.896 32.135 30.300 -0.101 0.000 1.191 169 R HN 0.244 nan 8.270 nan 0.000 0.471 170 A N 1.474 124.223 122.820 -0.119 0.000 2.293 170 A HA 0.565 4.884 4.320 -0.001 0.000 0.302 170 A C -0.298 177.174 177.584 -0.187 0.000 1.119 170 A CA -0.525 51.433 52.037 -0.131 0.000 0.823 170 A CB 0.891 19.823 19.000 -0.113 0.000 1.097 170 A HN 0.346 nan 8.150 nan 0.000 0.491 171 V N 3.813 123.610 119.914 -0.196 0.000 2.398 171 V HA 0.411 4.531 4.120 -0.001 0.000 0.286 171 V C -1.843 174.172 176.094 -0.132 0.000 1.026 171 V CA -1.085 61.053 62.300 -0.271 0.000 0.868 171 V CB 1.116 32.757 31.823 -0.303 0.000 0.982 171 V HN 0.935 nan 8.190 nan 0.000 0.443 172 P HA 0.394 nan 4.420 nan 0.000 0.276 172 P C -0.383 176.965 177.300 0.080 0.000 1.261 172 P CA -0.407 62.697 63.100 0.006 0.000 0.800 172 P CB 0.890 32.616 31.700 0.043 0.000 1.066 173 A N 1.243 124.098 122.820 0.057 0.000 2.540 173 A HA 0.071 4.391 4.320 -0.001 0.000 0.239 173 A C 0.683 178.325 177.584 0.096 0.000 1.061 173 A CA 0.466 52.543 52.037 0.067 0.000 0.758 173 A CB -0.945 18.080 19.000 0.042 0.000 0.991 173 A HN 0.730 nan 8.150 nan 0.000 0.502 174 D N -0.771 119.687 120.400 0.097 0.000 3.039 174 D HA -0.195 4.445 4.640 -0.001 0.000 0.222 174 D C -0.214 176.151 176.300 0.107 0.000 1.179 174 D CA 1.599 55.647 54.000 0.081 0.000 0.880 174 D CB -1.902 38.918 40.800 0.033 0.000 1.115 174 D HN 0.789 nan 8.370 nan 0.000 0.416 175 W N 2.558 123.852 121.300 -0.011 0.000 2.257 175 W HA 0.196 4.855 4.660 -0.000 0.000 0.337 175 W C -1.517 175.001 176.519 -0.002 0.000 1.321 175 W CA -0.882 56.457 57.345 -0.010 0.000 1.267 175 W CB 0.621 30.077 29.460 -0.007 0.000 1.187 175 W HN -0.103 nan 8.180 nan 0.000 0.565 176 P HA 0.067 nan 4.420 nan 0.000 0.254 176 P C -0.516 176.489 177.300 -0.492 0.000 1.494 176 P CA 0.438 62.775 63.100 -1.272 0.000 0.961 176 P CB 0.257 31.048 31.700 -1.515 0.000 1.493 177 N N 0.589 119.140 118.700 -0.249 0.000 2.538 177 N HA 0.049 4.789 4.740 -0.001 0.000 0.291 177 N C 0.012 175.482 175.510 -0.066 0.000 1.323 177 N CA -0.153 52.813 53.050 -0.140 0.000 0.934 177 N CB -0.099 38.319 38.487 -0.114 0.000 1.255 177 N HN 0.234 nan 8.380 nan 0.000 0.509 178 N N 1.180 119.858 118.700 -0.037 0.000 2.492 178 N HA -0.038 4.701 4.740 -0.001 0.000 0.262 178 N C 0.578 176.065 175.510 -0.037 0.000 1.202 178 N CA 0.203 53.250 53.050 -0.005 0.000 0.926 178 N CB 1.220 39.728 38.487 0.034 0.000 1.078 178 N HN 0.064 nan 8.380 nan 0.000 0.454 179 E N 2.961 123.142 120.200 -0.032 0.000 2.118 179 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 179 E C 1.399 177.955 176.600 -0.072 0.000 0.992 179 E CA 1.522 57.896 56.400 -0.044 0.000 0.804 179 E CB 0.106 29.787 29.700 -0.031 0.000 0.741 179 E HN 0.660 nan 8.360 nan 0.000 0.458 180 I N -0.174 120.339 120.570 -0.096 0.000 2.385 180 I HA -0.028 4.142 4.170 -0.001 0.000 0.244 180 I C 2.009 177.960 176.117 -0.277 0.000 1.089 180 I CA 0.786 61.980 61.300 -0.177 0.000 1.410 180 I CB 0.007 37.897 38.000 -0.183 0.000 1.117 180 I HN 0.075 nan 8.210 nan 0.000 0.429 181 I N -2.239 118.153 120.570 -0.296 0.000 4.081 181 I HA 0.553 4.723 4.170 -0.001 0.000 0.333 181 I C 1.266 177.305 176.117 -0.131 0.000 1.413 181 I CA 0.100 61.145 61.300 -0.424 0.000 1.110 181 I CB 0.196 37.633 38.000 -0.939 0.000 1.082 181 I HN 0.278 nan 8.210 nan 0.000 0.402 182 G N 3.869 112.628 108.800 -0.068 0.000 2.620 182 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.315 182 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.315 182 G C 0.774 175.670 174.900 -0.008 0.000 1.179 182 G CA 0.924 46.003 45.100 -0.036 0.000 0.971 182 G HN 0.766 nan 8.290 nan 0.000 0.544 183 E N 1.857 122.064 120.200 0.012 0.000 2.479 183 E HA 0.394 4.743 4.350 -0.001 0.000 0.193 183 E C 1.274 178.159 176.600 0.475 0.000 1.049 183 E CA 0.331 56.760 56.400 0.048 0.000 0.870 183 E CB -0.077 29.590 29.700 -0.055 0.000 0.944 183 E HN 0.910 nan 8.360 nan 0.000 0.492 184 G N 1.637 110.648 108.800 0.352 0.000 2.432 184 G HA2 0.287 4.246 3.960 -0.001 0.000 0.239 184 G HA3 0.287 4.246 3.960 -0.001 0.000 0.239 184 G C -0.436 174.672 174.900 0.346 0.000 1.291 184 G CA -0.362 44.989 45.100 0.419 0.000 0.863 184 G HN 0.151 nan 8.290 nan 0.000 0.560 185 L N 1.849 123.237 121.223 0.275 0.000 2.307 185 L HA 0.396 4.736 4.340 -0.001 0.000 0.284 185 L C 0.220 177.144 176.870 0.089 0.000 1.023 185 L CA -0.796 54.078 54.840 0.058 0.000 0.810 185 L CB 1.892 43.926 42.059 -0.041 0.000 1.231 185 L HN 0.367 nan 8.230 nan 0.000 0.423 186 I N 3.148 123.709 120.570 -0.015 0.000 2.471 186 I HA 0.074 4.244 4.170 -0.001 0.000 0.286 186 I C -0.008 176.047 176.117 -0.103 0.000 1.079 186 I CA -0.338 60.937 61.300 -0.042 0.000 1.398 186 I CB 1.299 39.206 38.000 -0.154 0.000 1.403 186 I HN 0.224 nan 8.210 nan 0.000 0.530 187 V N 8.832 128.651 119.914 -0.158 0.000 2.488 187 V HA 0.145 4.265 4.120 -0.001 0.000 0.277 187 V C -1.979 174.027 176.094 -0.146 0.000 1.046 187 V CA -1.615 60.538 62.300 -0.244 0.000 0.986 187 V CB 0.337 31.811 31.823 -0.582 0.000 0.989 187 V HN 0.606 nan 8.190 nan 0.000 0.475 188 P HA 0.071 nan 4.420 nan 0.000 0.261 188 P C -2.297 175.010 177.300 0.011 0.000 1.173 188 P CA -0.527 62.551 63.100 -0.037 0.000 0.760 188 P CB -0.279 31.412 31.700 -0.016 0.000 0.783 189 P HA 0.166 nan 4.420 nan 0.000 0.269 189 P C -2.519 174.914 177.300 0.222 0.000 1.209 189 P CA -1.256 61.936 63.100 0.154 0.000 0.776 189 P CB -0.601 31.192 31.700 0.154 0.000 0.876 190 P HA 0.112 nan 4.420 nan 0.000 0.271 190 P C 0.733 178.209 177.300 0.295 0.000 1.216 190 P CA 0.089 63.360 63.100 0.286 0.000 0.776 190 P CB 0.109 31.987 31.700 0.296 0.000 0.881 191 T N -2.867 111.780 114.554 0.155 0.000 3.092 191 T HA 0.208 4.557 4.350 -0.001 0.000 0.258 191 T C 0.507 175.235 174.700 0.047 0.000 1.031 191 T CA -0.048 62.122 62.100 0.117 0.000 0.925 191 T CB -0.571 68.347 68.868 0.082 0.000 1.036 191 T HN 0.534 nan 8.240 nan 0.000 0.544 192 T N -1.919 112.636 114.554 0.003 0.000 2.887 192 T HA 0.585 4.935 4.350 -0.001 0.000 0.292 192 T C 0.498 175.111 174.700 -0.145 0.000 1.087 192 T CA -0.695 61.373 62.100 -0.052 0.000 1.009 192 T CB 2.309 71.161 68.868 -0.027 0.000 1.203 192 T HN -0.131 nan 8.240 nan 0.000 0.518 193 E N 0.329 120.440 120.200 -0.150 0.000 2.047 193 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 193 E C 1.351 177.857 176.600 -0.156 0.000 0.987 193 E CA 1.586 57.866 56.400 -0.201 0.000 0.799 193 E CB -0.225 29.391 29.700 -0.140 0.000 0.752 193 E HN 0.755 nan 8.360 nan 0.000 0.449 194 D N -0.156 120.191 120.400 -0.088 0.000 2.117 194 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 194 D C 1.858 178.137 176.300 -0.035 0.000 0.987 194 D CA 0.988 54.956 54.000 -0.053 0.000 0.829 194 D CB -0.015 40.767 40.800 -0.030 0.000 0.961 194 D HN 0.170 nan 8.370 nan 0.000 0.460 195 Q N -0.091 119.695 119.800 -0.024 0.000 2.084 195 Q HA -0.093 4.247 4.340 -0.001 0.000 0.202 195 Q C 2.209 178.233 176.000 0.040 0.000 0.978 195 Q CA 1.372 57.188 55.803 0.022 0.000 0.844 195 Q CB -0.130 28.636 28.738 0.047 0.000 0.898 195 Q HN 0.273 nan 8.270 nan 0.000 0.426 196 A N 1.081 123.883 122.820 -0.031 0.000 1.930 196 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 196 A C 2.057 179.639 177.584 -0.003 0.000 1.175 196 A CA 1.147 53.170 52.037 -0.024 0.000 0.627 196 A CB -0.406 18.284 19.000 -0.517 0.000 0.815 196 A HN 0.128 nan 8.150 nan 0.000 0.443 197 R N -0.195 120.268 120.500 -0.061 0.000 2.090 197 R HA -0.015 4.324 4.340 -0.001 0.000 0.228 197 R C 2.235 178.545 176.300 0.016 0.000 1.110 197 R CA 1.410 57.495 56.100 -0.025 0.000 0.973 197 R CB -0.486 29.785 30.300 -0.049 0.000 0.869 197 R HN 0.436 nan 8.270 nan 0.000 0.440 198 A N 0.889 123.722 122.820 0.021 0.000 1.898 198 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 198 A C 2.226 179.846 177.584 0.059 0.000 1.181 198 A CA 1.352 53.409 52.037 0.033 0.000 0.620 198 A CB -0.455 18.563 19.000 0.030 0.000 0.819 198 A HN 0.273 nan 8.150 nan 0.000 0.442 199 R N -1.023 119.537 120.500 0.100 0.000 2.083 199 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 199 R C 2.089 178.466 176.300 0.128 0.000 1.137 199 R CA 2.026 58.217 56.100 0.151 0.000 0.951 199 R CB -0.359 30.071 30.300 0.218 0.000 0.851 199 R HN 0.400 nan 8.270 nan 0.000 0.434 200 M N 0.304 119.976 119.600 0.120 0.000 2.229 200 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 200 M C 1.732 178.063 176.300 0.053 0.000 1.063 200 M CA 1.595 56.955 55.300 0.099 0.000 1.114 200 M CB -0.618 32.050 32.600 0.115 0.000 1.387 200 M HN 0.257 nan 8.290 nan 0.000 0.420 201 E N -0.146 120.077 120.200 0.038 0.000 2.158 201 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 201 E C 2.049 178.648 176.600 -0.001 0.000 0.982 201 E CA 1.316 57.726 56.400 0.016 0.000 0.823 201 E CB 0.063 29.770 29.700 0.011 0.000 0.766 201 E HN 0.545 nan 8.360 nan 0.000 0.468 202 S N 0.018 115.716 115.700 -0.004 0.000 2.368 202 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 202 S C 1.853 176.414 174.600 -0.064 0.000 1.030 202 S CA 0.882 59.060 58.200 -0.037 0.000 0.999 202 S CB -0.543 62.628 63.200 -0.049 0.000 0.844 202 S HN 0.363 nan 8.310 nan 0.000 0.459 203 G N 1.710 110.476 108.800 -0.057 0.000 2.198 203 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 203 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 203 G C 0.484 175.303 174.900 -0.136 0.000 1.025 203 G CA 0.570 45.626 45.100 -0.073 0.000 0.769 203 G HN 0.893 nan 8.290 nan 0.000 0.507 204 Q N -1.559 118.100 119.800 -0.235 0.000 2.356 204 Q HA 0.416 4.756 4.340 -0.001 0.000 0.205 204 Q C 0.425 176.129 176.000 -0.494 0.000 0.901 204 Q CA 0.086 55.648 55.803 -0.401 0.000 0.938 204 Q CB 0.357 28.760 28.738 -0.559 0.000 1.081 204 Q HN 0.608 nan 8.270 nan 0.000 0.517 205 Y N 0.770 121.002 120.300 -0.114 0.000 2.425 205 Y HA 0.467 5.016 4.550 -0.001 0.000 0.344 205 Y C -0.210 175.509 175.900 -0.301 0.000 0.969 205 Y CA -1.596 56.393 58.100 -0.185 0.000 1.052 205 Y CB 1.561 39.954 38.460 -0.111 0.000 1.215 205 Y HN -0.133 nan 8.280 nan 0.000 0.451 206 R N 2.031 122.298 120.500 -0.389 0.000 2.537 206 R HA 0.309 4.648 4.340 -0.001 0.000 0.280 206 R C -0.476 175.395 176.300 -0.716 0.000 1.058 206 R CA 0.083 55.706 56.100 -0.795 0.000 1.057 206 R CB 0.490 29.831 30.300 -1.598 0.000 0.973 206 R HN 0.751 nan 8.270 nan 0.000 0.438 207 S N 1.935 117.438 115.700 -0.329 0.000 2.556 207 S HA 0.340 4.810 4.470 -0.001 0.000 0.271 207 S C 0.039 174.679 174.600 0.067 0.000 1.135 207 S CA -1.017 57.187 58.200 0.007 0.000 0.858 207 S CB 1.452 64.657 63.200 0.009 0.000 1.114 207 S HN 0.292 nan 8.310 nan 0.000 0.468 208 L N 0.770 121.979 121.223 -0.022 0.000 2.388 208 L HA 0.535 4.874 4.340 -0.001 0.000 0.209 208 L C 0.291 177.010 176.870 -0.252 0.000 1.061 208 L CA 1.331 56.036 54.840 -0.225 0.000 0.834 208 L CB -0.939 40.772 42.059 -0.582 0.000 1.029 208 L HN 0.896 nan 8.230 nan 0.000 0.473 209 D N -2.704 117.489 120.400 -0.346 0.000 2.671 209 D HA 0.089 4.729 4.640 -0.001 0.000 0.273 209 D C 0.785 176.883 176.300 -0.336 0.000 1.264 209 D CA -0.512 53.267 54.000 -0.368 0.000 0.788 209 D CB 0.620 41.026 40.800 -0.657 0.000 1.324 209 D HN 0.036 nan 8.370 nan 0.000 0.424 210 W N 1.449 122.716 121.300 -0.054 0.000 2.313 210 W HA -0.143 4.518 4.660 0.001 0.000 0.293 210 W C 1.076 177.661 176.519 0.111 0.000 1.216 210 W CA 1.056 58.440 57.345 0.065 0.000 1.223 210 W CB -0.940 28.606 29.460 0.144 0.000 1.138 210 W HN 0.576 nan 8.180 nan 0.000 0.535 211 W N -1.683 119.242 121.300 -0.625 0.000 3.290 211 W HA 0.361 5.021 4.660 0.000 0.000 0.287 211 W C -0.481 175.916 176.519 -0.204 0.000 1.288 211 W CA -0.860 56.128 57.345 -0.594 0.000 1.725 211 W CB -1.562 27.165 29.460 -1.220 0.000 1.103 211 W HN -0.147 nan 8.180 nan 0.000 0.670 212 F N 2.309 121.878 119.950 -0.636 0.000 2.691 212 F HA 0.445 4.971 4.527 -0.001 0.000 0.371 212 F C -0.911 174.806 175.800 -0.138 0.000 1.159 212 F CA -0.351 57.377 58.000 -0.455 0.000 1.174 212 F CB 0.311 38.785 39.000 -0.877 0.000 1.419 212 F HN -0.302 nan 8.300 nan 0.000 0.514 213 C N 3.368 122.781 119.300 0.188 0.000 2.408 213 C HA 0.679 5.138 4.460 -0.001 0.000 0.321 213 C C -0.886 174.212 174.990 0.179 0.000 1.245 213 C CA -0.814 58.303 59.018 0.165 0.000 1.523 213 C CB 0.226 27.952 27.740 -0.024 0.000 2.178 213 C HN 0.945 nan 8.230 nan 0.000 0.488 214 W N 3.628 124.928 121.300 0.001 0.000 3.062 214 W HA 0.826 5.485 4.660 -0.001 0.000 0.336 214 W C -1.269 175.294 176.519 0.072 0.000 1.224 214 W CA -0.510 56.833 57.345 -0.003 0.000 1.159 214 W CB 0.910 30.420 29.460 0.084 0.000 1.454 214 W HN 0.660 nan 8.180 nan 0.000 0.569 215 D N -0.391 120.085 120.400 0.128 0.000 2.825 215 D HA 0.362 5.001 4.640 -0.001 0.000 0.327 215 D C -0.935 175.510 176.300 0.241 0.000 1.277 215 D CA -0.510 53.533 54.000 0.072 0.000 0.950 215 D CB 1.085 41.962 40.800 0.129 0.000 1.438 215 D HN 0.469 nan 8.370 nan 0.000 0.526 216 T N -2.103 112.557 114.554 0.176 0.000 3.390 216 T HA 0.445 4.794 4.350 -0.001 0.000 0.351 216 T C -1.889 172.894 174.700 0.138 0.000 1.759 216 T CA -0.986 61.228 62.100 0.189 0.000 1.561 216 T CB 0.732 69.705 68.868 0.175 0.000 1.011 216 T HN 0.227 nan 8.240 nan 0.000 0.689 217 P HA 0.285 nan 4.420 nan 0.000 0.235 217 P C 0.573 177.929 177.300 0.094 0.000 1.177 217 P CA -0.047 63.111 63.100 0.097 0.000 0.785 217 P CB 0.045 31.797 31.700 0.086 0.000 0.885 218 A N 1.085 123.981 122.820 0.127 0.000 2.388 218 A HA 0.436 4.756 4.320 -0.001 0.000 0.257 218 A C 0.791 178.447 177.584 0.119 0.000 1.095 218 A CA -0.188 51.933 52.037 0.140 0.000 0.791 218 A CB -0.023 19.124 19.000 0.245 0.000 1.029 218 A HN 0.290 nan 8.150 nan 0.000 0.489 219 S N 1.841 117.595 115.700 0.090 0.000 2.584 219 S HA 0.138 4.608 4.470 -0.001 0.000 0.270 219 S C 1.123 175.755 174.600 0.053 0.000 1.346 219 S CA 0.184 58.420 58.200 0.060 0.000 1.018 219 S CB 0.629 63.853 63.200 0.041 0.000 0.899 219 S HN 0.813 nan 8.310 nan 0.000 0.542 220 R N 0.623 121.138 120.500 0.026 0.000 2.120 220 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 220 R C 1.048 177.337 176.300 -0.018 0.000 1.123 220 R CA 1.887 57.988 56.100 0.001 0.000 0.975 220 R CB -0.535 29.761 30.300 -0.006 0.000 0.866 220 R HN 0.780 nan 8.270 nan 0.000 0.446 221 D N 0.518 120.911 120.400 -0.011 0.000 2.104 221 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 221 D C 1.356 177.639 176.300 -0.028 0.000 0.994 221 D CA 1.410 55.395 54.000 -0.024 0.000 0.830 221 D CB -0.277 40.516 40.800 -0.013 0.000 0.959 221 D HN 0.254 nan 8.370 nan 0.000 0.452 222 D N -0.265 120.144 120.400 0.014 0.000 2.183 222 D HA -0.061 4.579 4.640 -0.001 0.000 0.203 222 D C 2.246 178.578 176.300 0.053 0.000 0.969 222 D CA 0.316 54.349 54.000 0.054 0.000 0.842 222 D CB 0.093 40.962 40.800 0.115 0.000 0.957 222 D HN 0.074 nan 8.370 nan 0.000 0.484 223 V N 1.388 121.308 119.914 0.011 0.000 2.307 223 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 223 V C 2.307 178.255 176.094 -0.243 0.000 1.045 223 V CA 1.568 63.775 62.300 -0.156 0.000 1.024 223 V CB -0.385 31.363 31.823 -0.125 0.000 0.651 223 V HN 0.152 nan 8.190 nan 0.000 0.449 224 E N -0.378 119.720 120.200 -0.171 0.000 2.150 224 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 224 E C 2.250 178.700 176.600 -0.251 0.000 0.985 224 E CA 1.086 57.371 56.400 -0.191 0.000 0.814 224 E CB -0.040 29.578 29.700 -0.136 0.000 0.752 224 E HN 0.682 nan 8.360 nan 0.000 0.466 225 E N 0.577 120.631 120.200 -0.243 0.000 2.110 225 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 225 E C 1.954 178.157 176.600 -0.662 0.000 0.988 225 E CA 0.968 57.144 56.400 -0.374 0.000 0.804 225 E CB 0.003 29.575 29.700 -0.214 0.000 0.745 225 E HN 0.210 nan 8.360 nan 0.000 0.458 226 A N 1.129 123.724 122.820 -0.375 0.000 1.897 226 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 226 A C 2.194 179.599 177.584 -0.298 0.000 1.181 226 A CA 1.297 53.185 52.037 -0.248 0.000 0.620 226 A CB -0.418 18.520 19.000 -0.104 0.000 0.821 226 A HN 0.163 nan 8.150 nan 0.000 0.443 227 R N -0.581 119.719 120.500 -0.334 0.000 2.189 227 R HA -0.044 4.296 4.340 -0.001 0.000 0.218 227 R C 2.325 178.483 176.300 -0.236 0.000 1.074 227 R CA 1.012 56.958 56.100 -0.257 0.000 0.991 227 R CB -0.213 29.937 30.300 -0.250 0.000 0.883 227 R HN 0.569 nan 8.270 nan 0.000 0.457 228 R N -0.363 119.925 120.500 -0.353 0.000 2.081 228 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 228 R C 1.548 177.710 176.300 -0.230 0.000 1.131 228 R CA 1.771 57.677 56.100 -0.324 0.000 0.960 228 R CB -0.313 29.730 30.300 -0.429 0.000 0.856 228 R HN 0.347 nan 8.270 nan 0.000 0.436 229 Y N 0.426 120.666 120.300 -0.101 0.000 2.145 229 Y HA -0.208 4.342 4.550 -0.001 0.000 0.286 229 Y C 2.275 178.123 175.900 -0.086 0.000 1.145 229 Y CA 0.812 58.849 58.100 -0.105 0.000 1.148 229 Y CB -0.183 38.207 38.460 -0.117 0.000 0.981 229 Y HN 0.032 nan 8.280 nan 0.000 0.507 230 L N -0.319 120.940 121.223 0.060 0.000 2.156 230 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 230 L C 2.641 179.501 176.870 -0.017 0.000 1.095 230 L CA 0.987 55.834 54.840 0.012 0.000 0.770 230 L CB -0.443 41.608 42.059 -0.012 0.000 0.914 230 L HN 0.155 nan 8.230 nan 0.000 0.439 231 R N 0.449 120.923 120.500 -0.044 0.000 2.073 231 R HA -0.207 4.132 4.340 -0.001 0.000 0.234 231 R C 2.520 178.802 176.300 -0.029 0.000 1.134 231 R CA 1.715 57.787 56.100 -0.048 0.000 0.952 231 R CB -0.134 30.123 30.300 -0.073 0.000 0.850 231 R HN 0.216 nan 8.270 nan 0.000 0.433 232 R N -0.141 120.347 120.500 -0.020 0.000 2.075 232 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 232 R C 2.049 178.346 176.300 -0.005 0.000 1.126 232 R CA 1.408 57.503 56.100 -0.008 0.000 0.963 232 R CB -0.248 30.055 30.300 0.004 0.000 0.858 232 R HN 0.269 nan 8.270 nan 0.000 0.435 233 A N 0.692 123.510 122.820 -0.002 0.000 1.933 233 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 233 A C 2.283 179.863 177.584 -0.006 0.000 1.175 233 A CA 1.628 53.660 52.037 -0.008 0.000 0.628 233 A CB -0.643 18.353 19.000 -0.007 0.000 0.814 233 A HN 0.533 nan 8.150 nan 0.000 0.444 234 A N -0.708 122.108 122.820 -0.007 0.000 2.067 234 A HA 0.141 4.461 4.320 -0.001 0.000 0.217 234 A C 1.015 178.595 177.584 -0.006 0.000 1.156 234 A CA 0.684 52.717 52.037 -0.007 0.000 0.683 234 A CB -0.216 18.778 19.000 -0.011 0.000 0.808 234 A HN 0.514 nan 8.150 nan 0.000 0.455 235 E N 0.547 120.743 120.200 -0.007 0.000 2.384 235 E HA 0.243 4.593 4.350 -0.001 0.000 0.266 235 E C 0.027 176.628 176.600 0.001 0.000 1.012 235 E CA -0.140 56.257 56.400 -0.006 0.000 0.901 235 E CB 0.448 30.143 29.700 -0.008 0.000 0.967 235 E HN 0.235 nan 8.360 nan 0.000 0.435 236 K N 5.346 125.748 120.400 0.003 0.000 2.349 236 K HA 0.213 4.533 4.320 -0.001 0.000 0.289 236 K C -2.385 174.223 176.600 0.012 0.000 1.064 236 K CA -1.353 54.940 56.287 0.009 0.000 0.947 236 K CB 0.478 32.983 32.500 0.009 0.000 1.007 236 K HN 0.222 nan 8.250 nan 0.000 0.478 237 P HA 0.151 nan 4.420 nan 0.000 0.271 237 P C -1.354 175.960 177.300 0.022 0.000 1.216 237 P CA -0.442 62.670 63.100 0.021 0.000 0.776 237 P CB 1.354 33.073 31.700 0.031 0.000 0.881 238 A N 3.080 125.909 122.820 0.016 0.000 2.276 238 A HA 0.395 4.715 4.320 -0.001 0.000 0.300 238 A C -0.248 177.343 177.584 0.013 0.000 1.235 238 A CA -0.534 51.510 52.037 0.013 0.000 0.867 238 A CB -0.179 18.824 19.000 0.006 0.000 1.137 238 A HN 0.583 nan 8.150 nan 0.000 0.527 239 K N 1.365 121.772 120.400 0.011 0.000 6.357 239 K HA -0.129 4.191 4.320 -0.001 0.000 0.664 239 K C -0.702 175.909 176.600 0.018 0.000 1.803 239 K CA 0.297 56.585 56.287 0.001 0.000 1.595 239 K CB -1.062 31.429 32.500 -0.014 0.000 1.816 239 K HN 0.713 nan 8.250 nan 0.000 0.323 240 L N 3.851 125.098 121.223 0.040 0.000 2.452 240 L HA 0.076 4.416 4.340 -0.001 0.000 0.267 240 L C 2.093 179.000 176.870 0.061 0.000 1.188 240 L CA -0.478 54.422 54.840 0.099 0.000 0.821 240 L CB 0.234 42.438 42.059 0.243 0.000 1.102 240 L HN 0.529 nan 8.230 nan 0.000 0.470 241 L N 1.219 122.504 121.223 0.104 0.000 2.275 241 L HA -0.214 4.126 4.340 -0.001 0.000 0.215 241 L C 2.107 179.032 176.870 0.092 0.000 1.119 241 L CA 0.995 55.880 54.840 0.076 0.000 0.790 241 L CB -0.420 41.691 42.059 0.088 0.000 0.919 241 L HN 0.719 nan 8.230 nan 0.000 0.443 242 Y N -0.377 119.947 120.300 0.039 0.000 2.509 242 Y HA -0.060 4.490 4.550 -0.001 0.000 0.293 242 Y C 1.983 177.901 175.900 0.031 0.000 1.133 242 Y CA 0.687 58.814 58.100 0.045 0.000 1.283 242 Y CB -0.344 38.151 38.460 0.058 0.000 1.001 242 Y HN 0.170 nan 8.280 nan 0.000 0.555 243 E N 1.141 120.971 120.200 -0.616 0.000 2.021 243 E HA -0.157 4.193 4.350 -0.001 0.000 0.189 243 E C 1.757 178.207 176.600 -0.249 0.000 0.980 243 E CA 1.084 57.138 56.400 -0.578 0.000 0.803 243 E CB -0.178 29.245 29.700 -0.462 0.000 0.766 243 E HN 0.778 nan 8.360 nan 0.000 0.449 244 E N 1.038 121.146 120.200 -0.152 0.000 2.526 244 E HA 0.126 4.476 4.350 -0.001 0.000 0.198 244 E C 0.230 176.788 176.600 -0.071 0.000 1.091 244 E CA -0.002 56.344 56.400 -0.091 0.000 0.880 244 E CB 0.345 30.009 29.700 -0.061 0.000 0.873 244 E HN 0.066 nan 8.360 nan 0.000 0.527 245 A N 0.000 122.778 122.820 -0.071 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 245 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 245 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486