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 3gpw_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.982 174.900 0.136 0.000 0.946 5 G CA 0.000 45.157 45.100 0.095 0.000 0.502 6 T N -4.368 110.159 114.554 -0.044 0.000 2.654 6 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 6 T C 1.042 175.575 174.700 -0.278 0.000 1.062 6 T CA 0.578 62.646 62.100 -0.053 0.000 1.041 6 T CB 1.345 70.197 68.868 -0.027 0.000 1.417 6 T HN 2.599 nan 8.240 nan 0.000 0.510 7 G N -0.621 108.074 108.800 -0.176 0.000 2.176 7 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 7 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 7 G C 0.472 175.255 174.900 -0.196 0.000 0.979 7 G CA 0.457 45.443 45.100 -0.189 0.000 0.641 7 G HN 0.780 nan 8.290 nan 0.000 0.530 8 Y N 1.588 121.836 120.300 -0.088 0.000 2.574 8 Y HA 0.067 4.617 4.550 0.000 0.000 0.294 8 Y C 2.280 178.142 175.900 -0.064 0.000 1.142 8 Y CA 1.423 59.490 58.100 -0.055 0.000 1.314 8 Y CB 0.174 38.616 38.460 -0.031 0.000 0.991 8 Y HN 0.511 nan 8.280 nan 0.000 0.555 9 D N -1.143 119.250 120.400 -0.012 0.000 2.363 9 D HA 0.020 4.660 4.640 -0.000 0.000 0.214 9 D C 1.174 177.489 176.300 0.026 0.000 1.093 9 D CA 0.267 54.250 54.000 -0.028 0.000 0.837 9 D CB -0.437 40.301 40.800 -0.103 0.000 0.948 9 D HN 0.355 nan 8.370 nan 0.000 0.507 10 L N -0.595 120.637 121.223 0.015 0.000 2.354 10 L HA 0.152 4.492 4.340 -0.000 0.000 0.212 10 L C 1.120 177.995 176.870 0.009 0.000 1.091 10 L CA 0.230 55.083 54.840 0.021 0.000 0.828 10 L CB 0.142 42.198 42.059 -0.005 0.000 0.973 10 L HN -0.104 nan 8.230 nan 0.000 0.461 11 S N -0.383 115.316 115.700 -0.002 0.000 2.501 11 S HA 0.190 4.660 4.470 -0.000 0.000 0.301 11 S C 0.705 175.293 174.600 -0.020 0.000 1.096 11 S CA -0.648 57.546 58.200 -0.010 0.000 1.063 11 S CB 1.512 64.704 63.200 -0.013 0.000 1.042 11 S HN 0.125 nan 8.310 nan 0.000 0.494 12 N N 2.406 121.087 118.700 -0.031 0.000 2.120 12 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 12 N C 1.449 176.900 175.510 -0.098 0.000 1.024 12 N CA 2.079 55.096 53.050 -0.055 0.000 0.852 12 N CB -0.174 38.287 38.487 -0.042 0.000 1.003 12 N HN 0.550 nan 8.380 nan 0.000 0.424 13 S N -0.826 114.808 115.700 -0.111 0.000 2.634 13 S HA 0.217 4.687 4.470 -0.000 0.000 0.221 13 S C 0.290 174.731 174.600 -0.265 0.000 0.952 13 S CA -0.656 57.419 58.200 -0.208 0.000 0.930 13 S CB -0.351 62.724 63.200 -0.208 0.000 0.780 13 S HN -0.011 nan 8.310 nan 0.000 0.498 14 V N 2.695 122.524 119.914 -0.142 0.000 2.530 14 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 14 V C -0.187 175.892 176.094 -0.026 0.000 1.048 14 V CA -0.521 61.749 62.300 -0.050 0.000 0.997 14 V CB -0.281 31.594 31.823 0.087 0.000 0.987 14 V HN 0.372 nan 8.190 nan 0.000 0.477 15 F N 3.453 123.453 119.950 0.083 0.000 2.420 15 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 15 F C 1.083 176.899 175.800 0.026 0.000 1.108 15 F CA -0.238 57.787 58.000 0.042 0.000 1.162 15 F CB 1.255 40.259 39.000 0.007 0.000 1.118 15 F HN 0.635 nan 8.300 nan 0.000 0.510 16 S N 3.594 119.418 115.700 0.208 0.000 2.624 16 S HA 0.312 4.782 4.470 -0.000 0.000 0.263 16 S C -2.056 172.395 174.600 -0.248 0.000 1.287 16 S CA -1.235 56.885 58.200 -0.134 0.000 0.990 16 S CB 0.944 64.297 63.200 0.255 0.000 0.950 16 S HN 0.388 nan 8.310 nan 0.000 0.561 17 P HA 0.118 nan 4.420 nan 0.000 0.247 17 P C 0.135 177.361 177.300 -0.124 0.000 1.215 17 P CA 0.932 63.870 63.100 -0.271 0.000 0.752 17 P CB -0.646 30.893 31.700 -0.269 0.000 0.927 18 G N -1.412 107.376 108.800 -0.020 0.000 2.626 18 G HA2 0.443 4.403 3.960 -0.000 0.000 0.304 18 G HA3 0.443 4.403 3.960 -0.000 0.000 0.304 18 G C 0.951 175.839 174.900 -0.021 0.000 1.385 18 G CA -0.085 45.001 45.100 -0.023 0.000 0.957 18 G HN 0.130 nan 8.290 nan 0.000 0.504 19 G N 1.857 110.627 108.800 -0.050 0.000 2.485 19 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.255 19 G C 1.143 176.104 174.900 0.102 0.000 0.992 19 G CA 1.892 46.955 45.100 -0.061 0.000 0.643 19 G HN 1.440 nan 8.290 nan 0.000 0.565 20 K N -3.288 117.160 120.400 0.079 0.000 8.086 20 K HA -0.239 4.081 4.320 -0.000 0.000 0.197 20 K C 0.942 177.700 176.600 0.263 0.000 1.584 20 K CA 0.758 57.129 56.287 0.138 0.000 0.945 20 K CB -1.551 31.023 32.500 0.122 0.000 0.376 20 K HN 0.541 nan 8.250 nan 0.000 0.445 21 N N 0.301 118.909 118.700 -0.153 0.000 2.456 21 N HA -0.268 4.472 4.740 -0.000 0.000 0.236 21 N C 0.864 176.339 175.510 -0.059 0.000 1.299 21 N CA 1.691 54.691 53.050 -0.084 0.000 0.822 21 N CB -0.586 37.869 38.487 -0.054 0.000 1.240 21 N HN 0.339 nan 8.380 nan 0.000 0.595 22 F N 0.139 119.971 119.950 -0.195 0.000 2.115 22 F HA -0.291 4.236 4.527 0.000 0.000 0.300 22 F C 2.524 177.889 175.800 -0.724 0.000 1.092 22 F CA 1.537 59.273 58.000 -0.440 0.000 1.245 22 F CB -0.226 38.495 39.000 -0.465 0.000 0.995 22 F HN 0.225 nan 8.300 nan 0.000 0.481 23 Q N -0.054 119.551 119.800 -0.325 0.000 2.135 23 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 23 Q C 2.590 178.517 176.000 -0.121 0.000 0.981 23 Q CA 1.323 56.978 55.803 -0.248 0.000 0.856 23 Q CB -0.788 27.888 28.738 -0.103 0.000 0.902 23 Q HN 0.332 nan 8.270 nan 0.000 0.425 24 V N 1.083 120.930 119.914 -0.112 0.000 2.515 24 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 24 V C 2.025 178.109 176.094 -0.016 0.000 1.058 24 V CA 1.611 63.883 62.300 -0.047 0.000 1.064 24 V CB -0.357 31.433 31.823 -0.054 0.000 0.675 24 V HN 0.371 nan 8.190 nan 0.000 0.461 25 E N -0.877 119.282 120.200 -0.068 0.000 2.107 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 25 E C 2.174 178.908 176.600 0.223 0.000 0.982 25 E CA 1.099 57.513 56.400 0.022 0.000 0.809 25 E CB -0.106 29.549 29.700 -0.073 0.000 0.756 25 E HN 0.611 nan 8.360 nan 0.000 0.459 26 Y N 0.401 120.739 120.300 0.064 0.000 2.373 26 Y HA -0.009 4.541 4.550 0.000 0.000 0.293 26 Y C 2.302 178.230 175.900 0.048 0.000 1.129 26 Y CA 0.435 58.577 58.100 0.070 0.000 1.226 26 Y CB -0.990 37.520 38.460 0.083 0.000 1.000 26 Y HN 0.026 nan 8.280 nan 0.000 0.549 27 A N -0.169 122.765 122.820 0.190 0.000 1.902 27 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 27 A C 2.518 180.168 177.584 0.110 0.000 1.181 27 A CA 1.757 53.865 52.037 0.118 0.000 0.623 27 A CB -1.103 17.944 19.000 0.078 0.000 0.818 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 V N 0.629 120.608 119.914 0.110 0.000 2.392 28 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 28 V C 2.500 178.651 176.094 0.094 0.000 1.059 28 V CA 2.181 64.539 62.300 0.096 0.000 1.051 28 V CB -0.621 31.254 31.823 0.087 0.000 0.658 28 V HN 0.433 nan 8.190 nan 0.000 0.455 29 K N 0.418 120.882 120.400 0.107 0.000 2.103 29 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 29 K C 2.252 178.891 176.600 0.065 0.000 1.048 29 K CA 1.615 57.950 56.287 0.079 0.000 0.930 29 K CB -0.795 31.747 32.500 0.069 0.000 0.716 29 K HN 0.515 nan 8.250 nan 0.000 0.444 30 A N 0.871 123.735 122.820 0.074 0.000 1.969 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 30 A C 2.452 180.078 177.584 0.069 0.000 1.169 30 A CA 1.313 53.389 52.037 0.064 0.000 0.635 30 A CB -0.410 18.629 19.000 0.064 0.000 0.810 30 A HN 0.067 nan 8.150 nan 0.000 0.445 31 V N 0.166 120.127 119.914 0.078 0.000 2.379 31 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 31 V C 2.248 178.386 176.094 0.073 0.000 1.044 31 V CA 2.028 64.379 62.300 0.085 0.000 1.036 31 V CB -0.871 31.007 31.823 0.091 0.000 0.664 31 V HN 0.631 nan 8.190 nan 0.000 0.453 32 E N 0.527 120.766 120.200 0.064 0.000 2.204 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 32 E C 1.941 178.566 176.600 0.042 0.000 0.989 32 E CA 0.906 57.337 56.400 0.051 0.000 0.824 32 E CB -0.268 29.461 29.700 0.048 0.000 0.756 32 E HN 0.572 nan 8.360 nan 0.000 0.477 33 N N 1.210 119.937 118.700 0.044 0.000 2.515 33 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 33 N C 0.539 176.073 175.510 0.041 0.000 1.109 33 N CA 0.304 53.376 53.050 0.036 0.000 0.903 33 N CB 0.254 38.762 38.487 0.034 0.000 0.969 33 N HN 0.030 nan 8.380 nan 0.000 0.450 34 G N -0.478 108.354 108.800 0.053 0.000 2.547 34 G HA2 0.226 4.186 3.960 -0.000 0.000 0.291 34 G HA3 0.226 4.186 3.960 -0.000 0.000 0.291 34 G C -0.392 174.538 174.900 0.050 0.000 1.211 34 G CA -0.295 44.842 45.100 0.061 0.000 0.950 34 G HN 0.082 nan 8.290 nan 0.000 0.504 35 T N -0.278 114.308 114.554 0.054 0.000 2.906 35 T HA 0.271 4.621 4.350 -0.000 0.000 0.320 35 T C 0.857 175.576 174.700 0.033 0.000 1.088 35 T CA 0.576 62.699 62.100 0.039 0.000 1.120 35 T CB 0.645 69.539 68.868 0.044 0.000 1.000 35 T HN 0.600 nan 8.240 nan 0.000 0.550 36 T N 1.757 116.318 114.554 0.011 0.000 2.889 36 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 36 T C -0.353 174.356 174.700 0.015 0.000 0.995 36 T CA -0.663 61.443 62.100 0.011 0.000 1.092 36 T CB 0.190 69.053 68.868 -0.009 0.000 0.954 36 T HN 0.703 nan 8.240 nan 0.000 0.506 37 S N 4.421 120.138 115.700 0.029 0.000 2.564 37 S HA 0.803 5.273 4.470 -0.000 0.000 0.274 37 S C -0.662 173.965 174.600 0.045 0.000 1.124 37 S CA -0.941 57.283 58.200 0.039 0.000 0.869 37 S CB 1.164 64.389 63.200 0.041 0.000 1.105 37 S HN 0.990 nan 8.310 nan 0.000 0.472 38 I N -1.858 118.747 120.570 0.058 0.000 3.466 38 I HA 1.028 5.198 4.170 -0.000 0.000 0.311 38 I C -0.218 175.934 176.117 0.058 0.000 1.155 38 I CA -1.309 60.015 61.300 0.041 0.000 0.959 38 I CB 1.725 39.737 38.000 0.020 0.000 1.332 38 I HN 0.964 nan 8.210 nan 0.000 0.483 39 G N 1.980 110.770 108.800 -0.017 0.000 2.746 39 G HA2 0.682 4.642 3.960 -0.000 0.000 0.297 39 G HA3 0.682 4.642 3.960 -0.000 0.000 0.297 39 G C -1.503 173.306 174.900 -0.151 0.000 1.426 39 G CA -0.544 44.477 45.100 -0.132 0.000 0.989 39 G HN 0.560 nan 8.290 nan 0.000 0.520 40 I N 1.159 121.595 120.570 -0.224 0.000 2.478 40 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 40 I C -0.305 175.712 176.117 -0.166 0.000 1.042 40 I CA -0.862 60.353 61.300 -0.142 0.000 1.067 40 I CB 2.312 40.254 38.000 -0.097 0.000 1.233 40 I HN 0.428 nan 8.210 nan 0.000 0.431 41 K N 5.847 126.179 120.400 -0.114 0.000 2.258 41 K HA 0.488 4.808 4.320 -0.000 0.000 0.284 41 K C -0.225 176.330 176.600 -0.075 0.000 1.051 41 K CA -0.342 55.883 56.287 -0.105 0.000 0.923 41 K CB 1.116 33.564 32.500 -0.087 0.000 1.046 41 K HN 0.882 nan 8.250 nan 0.000 0.474 42 C N 1.622 120.882 119.300 -0.066 0.000 2.547 42 C HA 0.358 4.818 4.460 -0.000 0.000 0.411 42 C C 1.664 176.626 174.990 -0.046 0.000 1.424 42 C CA -0.609 58.383 59.018 -0.044 0.000 1.848 42 C CB 0.188 27.916 27.740 -0.019 0.000 2.062 42 C HN 1.050 nan 8.230 nan 0.000 0.504 43 N N 0.570 119.249 118.700 -0.036 0.000 2.430 43 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 43 N C 0.262 175.746 175.510 -0.044 0.000 1.032 43 N CA 1.587 54.614 53.050 -0.039 0.000 0.893 43 N CB -0.325 38.145 38.487 -0.029 0.000 0.957 43 N HN 0.920 nan 8.380 nan 0.000 0.442 44 D N -1.667 118.706 120.400 -0.045 0.000 2.783 44 D HA 0.247 4.887 4.640 -0.000 0.000 0.306 44 D C 0.192 176.460 176.300 -0.053 0.000 1.633 44 D CA -0.349 53.622 54.000 -0.049 0.000 0.796 44 D CB 0.272 41.043 40.800 -0.048 0.000 1.230 44 D HN 0.289 nan 8.370 nan 0.000 0.441 45 G N -0.623 108.147 108.800 -0.049 0.000 2.428 45 G HA2 0.586 4.546 3.960 -0.000 0.000 0.305 45 G HA3 0.586 4.546 3.960 -0.000 0.000 0.305 45 G C -1.615 173.257 174.900 -0.047 0.000 1.260 45 G CA -0.064 45.012 45.100 -0.040 0.000 0.853 45 G HN 0.758 nan 8.290 nan 0.000 0.480 46 V N -3.037 116.845 119.914 -0.054 0.000 3.087 46 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 46 V C -0.955 174.995 176.094 -0.240 0.000 1.187 46 V CA -1.005 61.181 62.300 -0.190 0.000 0.999 46 V CB 1.405 33.062 31.823 -0.276 0.000 1.049 46 V HN 1.036 nan 8.190 nan 0.000 0.431 47 V N 2.695 122.369 119.914 -0.399 0.000 2.656 47 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 47 V C -0.970 174.787 176.094 -0.562 0.000 1.051 47 V CA -0.282 61.844 62.300 -0.291 0.000 0.893 47 V CB 1.788 33.546 31.823 -0.108 0.000 0.999 47 V HN 0.815 nan 8.190 nan 0.000 0.426 48 F N 2.137 122.096 119.950 0.015 0.000 2.546 48 F HA 0.907 5.434 4.527 -0.000 0.000 0.320 48 F C 0.331 176.113 175.800 -0.031 0.000 1.076 48 F CA -0.558 57.442 58.000 -0.001 0.000 0.928 48 F CB 2.226 41.233 39.000 0.012 0.000 1.189 48 F HN 0.635 nan 8.300 nan 0.000 0.465 49 A N 1.530 124.440 122.820 0.150 0.000 2.594 49 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 49 A C -1.962 175.671 177.584 0.082 0.000 1.071 49 A CA -0.817 51.274 52.037 0.089 0.000 0.685 49 A CB 1.975 21.012 19.000 0.062 0.000 1.285 49 A HN 0.821 nan 8.150 nan 0.000 0.405 50 V N 0.473 120.429 119.914 0.070 0.000 3.120 50 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 50 V C -0.895 175.237 176.094 0.063 0.000 1.238 50 V CA -0.491 61.839 62.300 0.050 0.000 1.008 50 V CB 1.952 33.790 31.823 0.024 0.000 1.064 50 V HN 1.103 nan 8.190 nan 0.000 0.434 51 E N 3.974 124.193 120.200 0.031 0.000 2.200 51 E HA 0.406 4.756 4.350 -0.000 0.000 0.283 51 E C -0.945 175.699 176.600 0.075 0.000 1.015 51 E CA -0.536 55.879 56.400 0.025 0.000 0.819 51 E CB 1.028 30.656 29.700 -0.121 0.000 1.081 51 E HN 0.581 nan 8.360 nan 0.000 0.397 52 K N 5.403 125.892 120.400 0.149 0.000 2.473 52 K HA 0.296 4.616 4.320 -0.000 0.000 0.246 52 K C -0.542 176.134 176.600 0.127 0.000 1.011 52 K CA -0.468 55.883 56.287 0.106 0.000 0.984 52 K CB 1.008 33.554 32.500 0.077 0.000 1.250 52 K HN 0.525 nan 8.250 nan 0.000 0.454 53 L N 4.772 126.061 121.223 0.110 0.000 2.534 53 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 53 L C 0.391 177.313 176.870 0.087 0.000 1.178 53 L CA 0.054 54.966 54.840 0.121 0.000 0.907 53 L CB 0.046 42.167 42.059 0.103 0.000 1.164 53 L HN 0.505 nan 8.230 nan 0.000 0.482 54 I N 3.962 124.583 120.570 0.084 0.000 2.278 54 I HA -0.026 4.144 4.170 -0.000 0.000 0.300 54 I C 1.481 177.627 176.117 0.049 0.000 1.174 54 I CA -0.084 61.244 61.300 0.046 0.000 1.347 54 I CB 0.456 38.467 38.000 0.019 0.000 1.473 54 I HN 0.706 nan 8.210 nan 0.000 0.595 55 T N 2.539 117.120 114.554 0.044 0.000 2.699 55 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 55 T C 0.878 175.597 174.700 0.031 0.000 1.036 55 T CA 1.726 63.850 62.100 0.039 0.000 1.147 55 T CB -0.040 68.849 68.868 0.034 0.000 0.862 55 T HN 0.734 nan 8.240 nan 0.000 0.446 56 S N -1.456 114.259 115.700 0.025 0.000 2.636 56 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 56 S C -0.048 174.560 174.600 0.013 0.000 1.159 56 S CA -0.948 57.263 58.200 0.019 0.000 0.815 56 S CB 1.250 64.460 63.200 0.017 0.000 1.130 56 S HN -0.165 nan 8.310 nan 0.000 0.471 57 K N 0.727 121.132 120.400 0.009 0.000 2.442 57 K HA 0.160 4.480 4.320 -0.000 0.000 0.198 57 K C 1.636 178.238 176.600 0.003 0.000 1.042 57 K CA 0.712 57.001 56.287 0.004 0.000 0.958 57 K CB -0.774 31.728 32.500 0.004 0.000 0.766 57 K HN 0.615 nan 8.250 nan 0.000 0.474 58 L N 0.397 121.624 121.223 0.006 0.000 2.291 58 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 58 L C 0.440 177.313 176.870 0.006 0.000 1.120 58 L CA 0.002 54.846 54.840 0.006 0.000 0.799 58 L CB -0.287 41.777 42.059 0.008 0.000 0.925 58 L HN -0.005 nan 8.230 nan 0.000 0.446 59 L N 0.620 121.847 121.223 0.007 0.000 2.477 59 L HA 0.015 4.355 4.340 -0.000 0.000 0.272 59 L C 0.121 176.992 176.870 0.001 0.000 1.157 59 L CA 0.510 55.354 54.840 0.007 0.000 0.889 59 L CB 0.537 42.602 42.059 0.010 0.000 1.158 59 L HN -0.220 nan 8.230 nan 0.000 0.473 60 V N 7.023 126.937 119.914 0.000 0.000 2.485 60 V HA 0.088 4.208 4.120 -0.000 0.000 0.287 60 V C -1.768 174.321 176.094 -0.007 0.000 1.022 60 V CA -1.246 61.052 62.300 -0.004 0.000 1.067 60 V CB 0.216 32.036 31.823 -0.004 0.000 0.967 60 V HN 0.680 nan 8.190 nan 0.000 0.479 61 P HA 0.101 nan 4.420 nan 0.000 0.268 61 P C 0.355 177.646 177.300 -0.016 0.000 1.205 61 P CA 0.175 63.264 63.100 -0.018 0.000 0.771 61 P CB 0.362 32.047 31.700 -0.024 0.000 0.858 62 Q N 0.156 119.948 119.800 -0.014 0.000 2.253 62 Q HA -0.247 4.093 4.340 -0.000 0.000 0.186 62 Q C 1.138 177.129 176.000 -0.014 0.000 0.624 62 Q CA 1.458 57.255 55.803 -0.010 0.000 1.417 62 Q CB -1.526 27.203 28.738 -0.014 0.000 1.543 62 Q HN 0.527 nan 8.270 nan 0.000 0.809 63 K N 0.797 121.189 120.400 -0.012 0.000 2.044 63 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 63 K C 0.800 177.394 176.600 -0.009 0.000 1.049 63 K CA 0.452 56.730 56.287 -0.015 0.000 0.945 63 K CB -0.066 32.427 32.500 -0.011 0.000 0.724 63 K HN 0.304 nan 8.250 nan 0.000 0.440 64 N N 2.663 121.366 118.700 0.005 0.000 2.971 64 N HA 0.019 4.759 4.740 -0.000 0.000 0.294 64 N C -0.524 175.003 175.510 0.028 0.000 1.210 64 N CA 0.080 53.141 53.050 0.017 0.000 1.157 64 N CB 0.283 38.785 38.487 0.025 0.000 1.450 64 N HN -0.146 nan 8.380 nan 0.000 0.527 65 V N 1.785 121.711 119.914 0.020 0.000 2.673 65 V HA -0.045 4.075 4.120 -0.000 0.000 0.303 65 V C 1.476 177.612 176.094 0.071 0.000 1.046 65 V CA 0.464 62.795 62.300 0.050 0.000 1.126 65 V CB 1.099 32.919 31.823 -0.006 0.000 0.934 65 V HN 0.441 nan 8.190 nan 0.000 0.487 66 K N 3.170 123.621 120.400 0.086 0.000 2.350 66 K HA 0.363 4.683 4.320 -0.000 0.000 0.196 66 K C 0.445 177.016 176.600 -0.049 0.000 1.084 66 K CA 0.065 56.354 56.287 0.004 0.000 0.967 66 K CB 0.418 32.893 32.500 -0.041 0.000 0.950 66 K HN 0.505 nan 8.250 nan 0.000 0.512 67 I N 2.533 123.147 120.570 0.073 0.000 2.634 67 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 67 I C -0.003 176.196 176.117 0.137 0.000 1.124 67 I CA 0.422 61.732 61.300 0.016 0.000 1.417 67 I CB 0.639 38.623 38.000 -0.028 0.000 1.396 67 I HN 0.143 nan 8.210 nan 0.000 0.571 68 Q N 4.048 123.830 119.800 -0.030 0.000 2.394 68 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 68 Q C -1.155 174.722 176.000 -0.205 0.000 1.089 68 Q CA -0.719 55.085 55.803 0.001 0.000 0.812 68 Q CB 3.416 32.178 28.738 0.041 0.000 1.353 68 Q HN 0.491 nan 8.270 nan 0.000 0.438 69 V N 2.087 121.897 119.914 -0.173 0.000 2.612 69 V HA 0.579 4.699 4.120 -0.000 0.000 0.301 69 V C -1.059 174.901 176.094 -0.223 0.000 1.046 69 V CA -0.424 61.665 62.300 -0.353 0.000 0.946 69 V CB 1.783 33.490 31.823 -0.192 0.000 1.003 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 V N 6.259 125.994 119.914 -0.298 0.000 2.531 70 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 70 V C 0.156 176.116 176.094 -0.223 0.000 1.034 70 V CA 0.416 62.549 62.300 -0.278 0.000 0.865 70 V CB 0.890 32.430 31.823 -0.472 0.000 0.995 70 V HN 1.232 nan 8.190 nan 0.000 0.424 71 D N 3.631 123.970 120.400 -0.102 0.000 3.639 71 D HA -0.262 4.378 4.640 -0.000 0.000 0.162 71 D C 1.072 177.394 176.300 0.037 0.000 1.054 71 D CA 2.088 56.086 54.000 -0.003 0.000 1.085 71 D CB -0.203 40.648 40.800 0.085 0.000 0.547 71 D HN 0.620 nan 8.370 nan 0.000 0.595 72 R N -1.571 119.010 120.500 0.136 0.000 2.531 72 R HA 0.211 4.551 4.340 -0.000 0.000 0.316 72 R C 0.415 176.836 176.300 0.203 0.000 0.955 72 R CA 0.582 56.755 56.100 0.123 0.000 1.120 72 R CB 0.505 30.848 30.300 0.071 0.000 1.361 72 R HN 0.519 nan 8.270 nan 0.000 0.534 73 H N -1.134 117.918 119.070 -0.030 0.000 2.923 73 H HA 0.357 4.913 4.556 0.000 0.000 0.268 73 H C 0.007 175.335 175.328 0.001 0.000 1.148 73 H CA -0.355 55.699 56.048 0.010 0.000 1.146 73 H CB 0.426 30.187 29.762 -0.002 0.000 1.607 73 H HN -0.037 nan 8.280 nan 0.000 0.566 74 I N 1.151 121.515 120.570 -0.344 0.000 2.509 74 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 74 I C 0.097 175.947 176.117 -0.445 0.000 1.020 74 I CA -1.041 60.002 61.300 -0.429 0.000 1.088 74 I CB 2.385 39.921 38.000 -0.774 0.000 1.267 74 I HN 0.206 nan 8.210 nan 0.000 0.430 75 G N 4.176 112.747 108.800 -0.380 0.000 2.416 75 G HA2 0.618 4.578 3.960 -0.000 0.000 0.329 75 G HA3 0.618 4.578 3.960 -0.000 0.000 0.329 75 G C -1.283 173.130 174.900 -0.812 0.000 1.173 75 G CA -0.277 44.338 45.100 -0.807 0.000 0.929 75 G HN 0.668 nan 8.290 nan 0.000 0.475 76 C N 0.823 119.765 119.300 -0.596 0.000 2.609 76 C HA 0.797 5.257 4.460 -0.000 0.000 0.313 76 C C -0.189 174.650 174.990 -0.252 0.000 1.175 76 C CA -0.704 58.157 59.018 -0.261 0.000 1.434 76 C CB 0.864 28.595 27.740 -0.014 0.000 2.005 76 C HN 0.666 nan 8.230 nan 0.000 0.471 77 V N 3.870 123.701 119.914 -0.137 0.000 3.049 77 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 77 V C -1.820 174.234 176.094 -0.068 0.000 1.148 77 V CA -0.366 61.789 62.300 -0.242 0.000 0.990 77 V CB 2.338 34.096 31.823 -0.108 0.000 1.039 77 V HN 0.956 nan 8.190 nan 0.000 0.430 78 Y N 1.288 121.629 120.300 0.068 0.000 2.638 78 Y HA 0.866 5.416 4.550 -0.000 0.000 0.335 78 Y C -0.630 175.312 175.900 0.070 0.000 1.155 78 Y CA -1.212 56.932 58.100 0.074 0.000 1.046 78 Y CB 1.442 39.944 38.460 0.069 0.000 1.303 78 Y HN 0.412 nan 8.280 nan 0.000 0.460 79 S N 0.305 116.176 115.700 0.285 0.000 2.521 79 S HA 0.886 5.356 4.470 -0.000 0.000 0.295 79 S C 0.125 174.842 174.600 0.195 0.000 1.098 79 S CA -0.131 58.185 58.200 0.193 0.000 0.999 79 S CB 1.352 64.624 63.200 0.120 0.000 1.034 79 S HN 1.642 nan 8.310 nan 0.000 0.483 80 G N 1.486 110.386 108.800 0.167 0.000 2.217 80 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.173 80 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.173 80 G C -1.596 173.379 174.900 0.126 0.000 1.324 80 G CA -1.078 44.100 45.100 0.129 0.000 1.225 80 G HN 0.658 nan 8.290 nan 0.000 0.494 81 L N 2.356 123.638 121.223 0.098 0.000 2.363 81 L HA 0.242 4.582 4.340 -0.000 0.000 0.286 81 L C 1.867 178.793 176.870 0.094 0.000 1.106 81 L CA -0.916 53.971 54.840 0.077 0.000 0.859 81 L CB 0.521 42.602 42.059 0.037 0.000 1.223 81 L HN 0.439 nan 8.230 nan 0.000 0.446 82 I N 4.631 125.291 120.570 0.151 0.000 2.113 82 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 82 I C -0.072 176.124 176.117 0.131 0.000 1.057 82 I CA 1.413 62.855 61.300 0.236 0.000 1.314 82 I CB -1.897 36.232 38.000 0.215 0.000 1.022 82 I HN 0.459 nan 8.210 nan 0.000 0.408 83 P HA -0.143 nan 4.420 nan 0.000 0.216 83 P C 1.176 178.501 177.300 0.042 0.000 1.150 83 P CA 1.570 64.708 63.100 0.063 0.000 0.843 83 P CB -0.020 31.705 31.700 0.043 0.000 0.787 84 D N -1.212 119.193 120.400 0.008 0.000 2.178 84 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 84 D C 2.225 178.525 176.300 0.001 0.000 0.980 84 D CA 1.531 55.562 54.000 0.052 0.000 0.842 84 D CB -1.095 39.737 40.800 0.054 0.000 0.948 84 D HN 0.127 nan 8.370 nan 0.000 0.472 85 G N 0.564 109.137 108.800 -0.378 0.000 2.433 85 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 85 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 85 G C 1.694 176.231 174.900 -0.606 0.000 1.186 85 G CA 0.448 44.793 45.100 -1.259 0.000 0.779 85 G HN 0.203 nan 8.290 nan 0.000 0.543 86 R N -0.633 119.777 120.500 -0.149 0.000 2.083 86 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 86 R C 2.334 178.662 176.300 0.047 0.000 1.137 86 R CA 1.604 57.739 56.100 0.057 0.000 0.951 86 R CB -0.676 29.692 30.300 0.114 0.000 0.851 86 R HN 0.600 nan 8.270 nan 0.000 0.434 87 H N 0.556 119.637 119.070 0.017 0.000 2.357 87 H HA -0.181 4.375 4.556 0.000 0.000 0.296 87 H C 1.905 177.282 175.328 0.081 0.000 1.108 87 H CA 1.944 58.049 56.048 0.095 0.000 1.273 87 H CB -0.106 29.769 29.762 0.188 0.000 1.367 87 H HN 0.088 nan 8.280 nan 0.000 0.498 88 L N -0.269 121.005 121.223 0.086 0.000 2.093 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 88 L C 2.323 179.074 176.870 -0.197 0.000 1.085 88 L CA 1.182 55.930 54.840 -0.153 0.000 0.755 88 L CB -0.550 41.282 42.059 -0.378 0.000 0.904 88 L HN 0.268 nan 8.230 nan 0.000 0.435 89 V N -0.062 119.783 119.914 -0.115 0.000 2.358 89 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 89 V C 2.198 178.241 176.094 -0.086 0.000 1.047 89 V CA 2.094 64.359 62.300 -0.058 0.000 1.035 89 V CB -0.931 30.913 31.823 0.036 0.000 0.658 89 V HN 0.551 nan 8.190 nan 0.000 0.452 90 N N 0.074 118.710 118.700 -0.107 0.000 2.061 90 N HA -0.272 4.468 4.740 -0.000 0.000 0.193 90 N C 2.041 177.437 175.510 -0.190 0.000 1.030 90 N CA 1.520 54.494 53.050 -0.128 0.000 0.856 90 N CB -0.197 38.206 38.487 -0.141 0.000 1.023 90 N HN 0.283 nan 8.380 nan 0.000 0.424 91 R N 1.027 121.344 120.500 -0.305 0.000 2.081 91 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 91 R C 2.164 178.280 176.300 -0.306 0.000 1.131 91 R CA 1.670 57.514 56.100 -0.427 0.000 0.960 91 R CB -0.986 28.827 30.300 -0.812 0.000 0.856 91 R HN 0.228 nan 8.270 nan 0.000 0.436 92 G N 0.125 108.789 108.800 -0.228 0.000 2.440 92 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 92 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 92 G C 1.440 176.392 174.900 0.088 0.000 1.154 92 G CA 0.899 45.985 45.100 -0.023 0.000 0.767 92 G HN 0.353 nan 8.290 nan 0.000 0.552 93 R N 0.385 120.875 120.500 -0.017 0.000 2.081 93 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 93 R C 2.607 178.891 176.300 -0.027 0.000 1.131 93 R CA 1.518 57.600 56.100 -0.030 0.000 0.960 93 R CB -0.273 29.999 30.300 -0.048 0.000 0.856 93 R HN 0.490 nan 8.270 nan 0.000 0.436 94 E N 0.253 120.416 120.200 -0.062 0.000 2.072 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 94 E C 1.885 178.467 176.600 -0.030 0.000 0.985 94 E CA 0.910 57.276 56.400 -0.057 0.000 0.801 94 E CB -0.001 29.642 29.700 -0.094 0.000 0.750 94 E HN 0.188 nan 8.360 nan 0.000 0.452 95 E N 0.877 121.050 120.200 -0.045 0.000 2.085 95 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 95 E C 1.837 178.497 176.600 0.099 0.000 0.994 95 E CA 1.412 57.809 56.400 -0.005 0.000 0.801 95 E CB -0.193 29.459 29.700 -0.079 0.000 0.743 95 E HN 0.277 nan 8.360 nan 0.000 0.453 96 A N 0.220 123.105 122.820 0.109 0.000 1.929 96 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 96 A C 2.352 180.012 177.584 0.128 0.000 1.176 96 A CA 1.608 53.719 52.037 0.122 0.000 0.628 96 A CB -0.743 18.273 19.000 0.025 0.000 0.816 96 A HN 0.317 nan 8.150 nan 0.000 0.444 97 A N -0.237 122.622 122.820 0.064 0.000 1.877 97 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 97 A C 2.517 180.126 177.584 0.042 0.000 1.186 97 A CA 2.318 54.380 52.037 0.041 0.000 0.620 97 A CB -1.105 17.900 19.000 0.007 0.000 0.822 97 A HN 0.717 nan 8.150 nan 0.000 0.443 98 S N -1.305 114.418 115.700 0.038 0.000 2.365 98 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 98 S C 1.847 176.445 174.600 -0.004 0.000 1.039 98 S CA 1.902 60.103 58.200 0.002 0.000 1.033 98 S CB -0.612 62.593 63.200 0.008 0.000 0.887 98 S HN 0.575 nan 8.310 nan 0.000 0.447 99 F N 2.262 122.197 119.950 -0.025 0.000 2.095 99 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 99 F C 2.416 178.224 175.800 0.014 0.000 1.104 99 F CA 2.217 60.237 58.000 0.034 0.000 1.232 99 F CB -0.461 38.629 39.000 0.150 0.000 0.987 99 F HN 0.231 nan 8.300 nan 0.000 0.475 100 K N 0.600 121.146 120.400 0.242 0.000 2.057 100 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 100 K C 2.353 178.932 176.600 -0.035 0.000 1.050 100 K CA 1.602 57.969 56.287 0.133 0.000 0.935 100 K CB -0.313 32.257 32.500 0.117 0.000 0.715 100 K HN 0.250 nan 8.250 nan 0.000 0.439 101 K N 0.468 120.826 120.400 -0.070 0.000 2.103 101 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 101 K C 2.100 178.578 176.600 -0.204 0.000 1.048 101 K CA 1.337 57.557 56.287 -0.111 0.000 0.930 101 K CB -0.058 32.385 32.500 -0.095 0.000 0.716 101 K HN 0.144 nan 8.250 nan 0.000 0.444 102 L N -0.211 120.781 121.223 -0.387 0.000 2.168 102 L HA -0.008 4.332 4.340 -0.000 0.000 0.203 102 L C 1.221 177.743 176.870 -0.579 0.000 1.078 102 L CA 1.435 55.920 54.840 -0.592 0.000 0.780 102 L CB -0.133 41.345 42.059 -0.969 0.000 0.939 102 L HN 0.148 nan 8.230 nan 0.000 0.451 103 Y N -0.901 119.215 120.300 -0.306 0.000 2.458 103 Y HA 0.221 4.771 4.550 -0.000 0.000 0.256 103 Y C 1.788 177.603 175.900 -0.140 0.000 1.159 103 Y CA -0.002 57.923 58.100 -0.292 0.000 1.261 103 Y CB -0.061 38.047 38.460 -0.587 0.000 1.119 103 Y HN 0.168 nan 8.280 nan 0.000 0.524 104 K N -0.246 120.157 120.400 0.005 0.000 4.378 104 K HA -0.261 4.059 4.320 -0.000 0.000 0.416 104 K C 0.485 177.125 176.600 0.066 0.000 0.469 104 K CA 1.965 58.268 56.287 0.026 0.000 1.807 104 K CB -1.716 30.798 32.500 0.022 0.000 0.965 104 K HN 0.303 nan 8.250 nan 0.000 0.530 105 T N 2.749 117.374 114.554 0.118 0.000 2.869 105 T HA 0.423 4.773 4.350 -0.000 0.000 0.295 105 T C -2.631 172.197 174.700 0.213 0.000 0.987 105 T CA -1.785 60.397 62.100 0.136 0.000 1.109 105 T CB 0.831 69.790 68.868 0.152 0.000 0.932 105 T HN 0.217 nan 8.240 nan 0.000 0.518 106 P HA 0.121 nan 4.420 nan 0.000 0.267 106 P C 0.202 177.544 177.300 0.070 0.000 1.200 106 P CA -0.320 62.774 63.100 -0.010 0.000 0.772 106 P CB 0.397 31.881 31.700 -0.360 0.000 0.855 107 I N 3.985 124.585 120.570 0.051 0.000 2.683 107 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 107 I C -2.084 173.970 176.117 -0.105 0.000 1.175 107 I CA -1.967 59.117 61.300 -0.361 0.000 1.429 107 I CB 0.459 38.161 38.000 -0.497 0.000 1.371 107 I HN 0.220 nan 8.210 nan 0.000 0.569 108 P HA 0.044 nan 4.420 nan 0.000 0.271 108 P C 0.462 177.700 177.300 -0.103 0.000 1.218 108 P CA -0.247 62.801 63.100 -0.087 0.000 0.780 108 P CB 0.622 32.259 31.700 -0.105 0.000 0.901 109 I N 4.767 125.276 120.570 -0.101 0.000 2.226 109 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 109 I C -0.849 175.221 176.117 -0.079 0.000 1.100 109 I CA 1.623 62.908 61.300 -0.026 0.000 1.374 109 I CB -2.358 35.678 38.000 0.061 0.000 1.057 109 I HN 0.478 nan 8.210 nan 0.000 0.413 110 P HA -0.112 nan 4.420 nan 0.000 0.216 110 P C 1.666 178.869 177.300 -0.162 0.000 1.153 110 P CA 1.936 64.971 63.100 -0.108 0.000 0.848 110 P CB -0.044 31.662 31.700 0.010 0.000 0.787 111 A N -0.987 121.748 122.820 -0.140 0.000 1.902 111 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 111 A C 2.117 179.582 177.584 -0.200 0.000 1.181 111 A CA 1.429 53.371 52.037 -0.159 0.000 0.623 111 A CB -1.884 16.966 19.000 -0.251 0.000 0.818 111 A HN 0.154 nan 8.150 nan 0.000 0.443 112 F N 1.070 120.815 119.950 -0.341 0.000 2.171 112 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 112 F C 2.436 177.969 175.800 -0.444 0.000 1.090 112 F CA 0.929 58.714 58.000 -0.359 0.000 1.293 112 F CB -0.466 38.339 39.000 -0.325 0.000 1.013 112 F HN 0.245 nan 8.300 nan 0.000 0.486 113 A N -0.228 122.259 122.820 -0.555 0.000 1.877 113 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 113 A C 1.940 178.950 177.584 -0.956 0.000 1.186 113 A CA 2.015 53.551 52.037 -0.835 0.000 0.620 113 A CB -1.242 17.057 19.000 -1.167 0.000 0.822 113 A HN 0.455 nan 8.150 nan 0.000 0.443 114 D N -1.143 118.895 120.400 -0.602 0.000 2.219 114 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 114 D C 2.147 178.291 176.300 -0.261 0.000 0.970 114 D CA 0.730 54.563 54.000 -0.277 0.000 0.851 114 D CB 0.017 40.796 40.800 -0.034 0.000 0.943 114 D HN 0.156 nan 8.370 nan 0.000 0.488 115 R N -0.079 120.197 120.500 -0.374 0.000 2.081 115 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 115 R C 2.399 178.468 176.300 -0.385 0.000 1.131 115 R CA 0.584 56.491 56.100 -0.323 0.000 0.960 115 R CB -0.881 29.201 30.300 -0.363 0.000 0.856 115 R HN 0.356 nan 8.270 nan 0.000 0.436 116 L N -0.595 120.231 121.223 -0.662 0.000 2.109 116 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 116 L C 2.469 179.153 176.870 -0.311 0.000 1.086 116 L CA 1.340 55.823 54.840 -0.595 0.000 0.760 116 L CB -0.888 40.601 42.059 -0.950 0.000 0.910 116 L HN 0.297 nan 8.230 nan 0.000 0.437 117 G N -0.716 107.911 108.800 -0.289 0.000 2.433 117 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.216 117 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.216 117 G C 1.469 176.394 174.900 0.041 0.000 1.186 117 G CA 0.217 45.309 45.100 -0.013 0.000 0.779 117 G HN 0.274 nan 8.290 nan 0.000 0.543 118 Q N -0.581 119.240 119.800 0.034 0.000 2.124 118 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 118 Q C 2.202 178.279 176.000 0.127 0.000 0.977 118 Q CA 1.067 56.912 55.803 0.070 0.000 0.850 118 Q CB -0.459 28.315 28.738 0.060 0.000 0.901 118 Q HN 0.650 nan 8.270 nan 0.000 0.429 119 Y N 1.134 121.421 120.300 -0.022 0.000 2.163 119 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 119 Y C 2.241 178.258 175.900 0.196 0.000 1.136 119 Y CA 0.940 59.079 58.100 0.065 0.000 1.147 119 Y CB -0.174 38.259 38.460 -0.045 0.000 0.987 119 Y HN -0.166 nan 8.280 nan 0.000 0.509 120 V N 0.602 120.538 119.914 0.038 0.000 2.358 120 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 120 V C 2.446 178.610 176.094 0.117 0.000 1.047 120 V CA 2.091 64.395 62.300 0.008 0.000 1.035 120 V CB -0.698 31.056 31.823 -0.115 0.000 0.658 120 V HN 0.401 nan 8.190 nan 0.000 0.452 121 Q N 0.439 120.281 119.800 0.069 0.000 2.181 121 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 121 Q C 2.239 178.251 176.000 0.021 0.000 0.980 121 Q CA 2.084 57.910 55.803 0.038 0.000 0.862 121 Q CB -0.286 28.465 28.738 0.021 0.000 0.905 121 Q HN 0.617 nan 8.270 nan 0.000 0.429 122 A N -0.133 122.719 122.820 0.052 0.000 1.972 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 122 A C 1.199 178.755 177.584 -0.047 0.000 1.169 122 A CA 1.476 53.515 52.037 0.005 0.000 0.635 122 A CB -0.745 18.278 19.000 0.037 0.000 0.810 122 A HN 0.480 nan 8.150 nan 0.000 0.446 123 H N -0.303 118.751 119.070 -0.026 0.000 2.566 123 H HA 0.146 4.702 4.556 -0.000 0.000 0.280 123 H C 1.245 176.544 175.328 -0.048 0.000 1.042 123 H CA 1.194 57.229 56.048 -0.022 0.000 1.168 123 H CB -0.034 29.710 29.762 -0.029 0.000 1.340 123 H HN 0.584 nan 8.280 nan 0.000 0.597 124 T N -3.379 111.160 114.554 -0.025 0.000 3.170 124 T HA 0.194 4.544 4.350 -0.000 0.000 0.288 124 T C 1.040 175.602 174.700 -0.229 0.000 0.992 124 T CA -0.184 61.858 62.100 -0.096 0.000 0.909 124 T CB -0.210 68.613 68.868 -0.074 0.000 1.133 124 T HN 0.221 nan 8.240 nan 0.000 0.530 125 L N -0.280 120.723 121.223 -0.367 0.000 2.590 125 L HA 0.481 4.821 4.340 -0.000 0.000 0.227 125 L C -0.471 175.894 176.870 -0.842 0.000 1.099 125 L CA -0.149 54.281 54.840 -0.682 0.000 0.872 125 L CB 0.228 41.702 42.059 -0.976 0.000 1.088 125 L HN 0.287 nan 8.230 nan 0.000 0.479 126 Y N -1.553 118.679 120.300 -0.113 0.000 2.581 126 Y HA 0.193 4.743 4.550 -0.000 0.000 0.345 126 Y C 0.699 176.543 175.900 -0.094 0.000 1.036 126 Y CA -1.402 56.638 58.100 -0.100 0.000 1.042 126 Y CB 0.740 39.137 38.460 -0.106 0.000 1.289 126 Y HN -0.048 nan 8.280 nan 0.000 0.471 127 N N -1.200 117.552 118.700 0.087 0.000 2.322 127 N HA -0.018 4.722 4.740 -0.000 0.000 0.194 127 N C 0.351 175.871 175.510 0.016 0.000 1.126 127 N CA 0.512 53.577 53.050 0.024 0.000 0.845 127 N CB 0.181 38.672 38.487 0.006 0.000 0.976 127 N HN 0.490 nan 8.380 nan 0.000 0.475 128 S N -0.360 115.357 115.700 0.029 0.000 2.575 128 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 128 S C 0.588 175.163 174.600 -0.040 0.000 0.966 128 S CA -0.240 57.946 58.200 -0.023 0.000 0.911 128 S CB -0.254 62.908 63.200 -0.065 0.000 0.780 128 S HN 0.270 nan 8.310 nan 0.000 0.514 129 V N -1.367 118.535 119.914 -0.019 0.000 3.130 129 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 129 V C -0.699 175.373 176.094 -0.036 0.000 1.158 129 V CA -1.544 60.731 62.300 -0.041 0.000 1.029 129 V CB 1.835 33.622 31.823 -0.060 0.000 1.057 129 V HN 0.341 nan 8.190 nan 0.000 0.436 130 R N 1.523 121.981 120.500 -0.069 0.000 2.664 130 R HA 0.719 5.059 4.340 -0.000 0.000 0.286 130 R C -2.810 173.414 176.300 -0.127 0.000 0.967 130 R CA -1.750 54.298 56.100 -0.088 0.000 0.933 130 R CB 2.089 32.322 30.300 -0.111 0.000 1.146 130 R HN 0.621 nan 8.270 nan 0.000 0.468 131 P HA 0.068 nan 4.420 nan 0.000 0.272 131 P C -0.977 176.234 177.300 -0.149 0.000 1.240 131 P CA -0.100 62.973 63.100 -0.046 0.000 0.791 131 P CB 0.329 32.036 31.700 0.012 0.000 0.978 132 F N 0.069 119.959 119.950 -0.101 0.000 2.495 132 F HA 0.284 4.811 4.527 0.000 0.000 0.365 132 F C 1.776 177.540 175.800 -0.060 0.000 1.090 132 F CA 0.584 58.510 58.000 -0.123 0.000 1.235 132 F CB 0.112 39.021 39.000 -0.152 0.000 1.119 132 F HN 0.283 nan 8.300 nan 0.000 0.562 133 G N 3.089 111.938 108.800 0.081 0.000 3.639 133 G HA2 0.440 4.400 3.960 -0.000 0.000 0.279 133 G HA3 0.440 4.400 3.960 -0.000 0.000 0.279 133 G C -0.831 174.127 174.900 0.097 0.000 1.312 133 G CA 0.014 45.158 45.100 0.074 0.000 1.355 133 G HN 0.584 nan 8.290 nan 0.000 0.595 134 V N -4.132 115.855 119.914 0.121 0.000 3.120 134 V HA 0.807 4.927 4.120 -0.000 0.000 0.303 134 V C -0.621 175.539 176.094 0.109 0.000 1.238 134 V CA -1.065 61.300 62.300 0.109 0.000 1.008 134 V CB 1.704 33.552 31.823 0.042 0.000 1.064 134 V HN -0.020 nan 8.190 nan 0.000 0.434 135 S N 1.085 116.867 115.700 0.136 0.000 2.472 135 S HA 0.835 5.304 4.470 -0.000 0.000 0.303 135 S C -0.268 174.442 174.600 0.184 0.000 1.099 135 S CA -0.396 57.884 58.200 0.132 0.000 1.077 135 S CB 1.745 65.013 63.200 0.113 0.000 1.031 135 S HN 1.005 nan 8.310 nan 0.000 0.487 136 T N 3.177 117.851 114.554 0.199 0.000 2.824 136 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 136 T C -0.542 174.349 174.700 0.319 0.000 0.993 136 T CA -0.349 61.928 62.100 0.296 0.000 0.967 136 T CB 0.676 69.718 68.868 0.288 0.000 0.960 136 T HN 0.414 nan 8.240 nan 0.000 0.441 137 I N 4.996 125.731 120.570 0.276 0.000 2.339 137 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 137 I C -0.647 175.678 176.117 0.347 0.000 0.994 137 I CA -0.755 60.666 61.300 0.202 0.000 1.191 137 I CB 0.626 38.729 38.000 0.172 0.000 1.343 137 I HN 0.635 nan 8.210 nan 0.000 0.458 138 F N 3.806 123.947 119.950 0.318 0.000 2.685 138 F HA 1.008 5.535 4.527 -0.000 0.000 0.315 138 F C -0.125 175.972 175.800 0.495 0.000 1.126 138 F CA -0.790 57.356 58.000 0.243 0.000 0.950 138 F CB 1.512 40.595 39.000 0.139 0.000 1.360 138 F HN 0.584 nan 8.300 nan 0.000 0.469 139 G N -0.838 108.345 108.800 0.638 0.000 2.317 139 G HA2 0.651 4.611 3.960 -0.000 0.000 0.293 139 G HA3 0.651 4.611 3.960 -0.000 0.000 0.293 139 G C -1.052 174.103 174.900 0.426 0.000 1.287 139 G CA 0.025 45.454 45.100 0.549 0.000 0.850 139 G HN 2.030 nan 8.290 nan 0.000 0.515 140 G N -2.365 106.625 108.800 0.317 0.000 2.325 140 G HA2 0.606 4.566 3.960 -0.000 0.000 0.295 140 G HA3 0.606 4.566 3.960 -0.000 0.000 0.295 140 G C -1.840 173.195 174.900 0.226 0.000 1.274 140 G CA 0.350 45.576 45.100 0.210 0.000 0.857 140 G HN 1.498 nan 8.290 nan 0.000 0.499 141 V N 1.749 121.784 119.914 0.201 0.000 2.581 141 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 141 V C -0.415 175.836 176.094 0.261 0.000 1.041 141 V CA 0.006 62.429 62.300 0.206 0.000 0.907 141 V CB 1.475 33.367 31.823 0.115 0.000 0.994 141 V HN 1.146 nan 8.190 nan 0.000 0.442 142 D N 2.130 122.683 120.400 0.256 0.000 2.867 142 D HA 0.232 4.872 4.640 -0.000 0.000 0.308 142 D C 0.909 177.301 176.300 0.154 0.000 1.202 142 D CA -0.782 53.343 54.000 0.209 0.000 1.035 142 D CB 0.767 41.684 40.800 0.195 0.000 1.427 142 D HN 0.202 nan 8.370 nan 0.000 0.570 143 K N -0.778 119.691 120.400 0.116 0.000 2.144 143 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 143 K C -0.350 176.310 176.600 0.099 0.000 1.047 143 K CA 1.875 58.216 56.287 0.090 0.000 0.927 143 K CB -0.574 31.973 32.500 0.077 0.000 0.716 143 K HN 0.581 nan 8.250 nan 0.000 0.454 144 N N -0.879 117.911 118.700 0.150 0.000 2.733 144 N HA 0.327 5.067 4.740 -0.000 0.000 0.271 144 N C -0.303 175.287 175.510 0.133 0.000 1.720 144 N CA 0.071 53.199 53.050 0.129 0.000 0.803 144 N CB 1.228 39.785 38.487 0.117 0.000 1.208 144 N HN 0.300 nan 8.380 nan 0.000 0.498 145 G N -0.397 108.453 108.800 0.084 0.000 2.466 145 G HA2 0.403 4.363 3.960 -0.000 0.000 0.316 145 G HA3 0.403 4.363 3.960 -0.000 0.000 0.316 145 G C -1.284 173.582 174.900 -0.057 0.000 1.270 145 G CA -0.498 44.580 45.100 -0.037 0.000 0.982 145 G HN 0.823 nan 8.290 nan 0.000 0.506 146 A N -0.438 122.244 122.820 -0.230 0.000 2.311 146 A HA 0.954 5.274 4.320 -0.000 0.000 0.334 146 A C -0.491 176.843 177.584 -0.417 0.000 1.139 146 A CA -0.104 51.855 52.037 -0.129 0.000 0.830 146 A CB 1.289 20.242 19.000 -0.078 0.000 1.234 146 A HN 1.546 nan 8.150 nan 0.000 0.483 147 H N -0.566 118.548 119.070 0.073 0.000 2.947 147 H HA 0.583 5.139 4.556 -0.000 0.000 0.354 147 H C -1.296 174.053 175.328 0.036 0.000 1.085 147 H CA -0.432 55.650 56.048 0.057 0.000 1.253 147 H CB 1.487 31.392 29.762 0.237 0.000 1.757 147 H HN 0.584 nan 8.280 nan 0.000 0.523 148 L N 2.872 124.062 121.223 -0.055 0.000 2.346 148 L HA 0.626 4.966 4.340 -0.000 0.000 0.274 148 L C -1.668 175.003 176.870 -0.333 0.000 1.007 148 L CA -0.494 54.296 54.840 -0.082 0.000 0.818 148 L CB 0.896 42.907 42.059 -0.080 0.000 1.284 148 L HN 0.658 nan 8.230 nan 0.000 0.424 149 Y N 3.740 123.892 120.300 -0.247 0.000 2.597 149 Y HA 0.661 5.211 4.550 -0.000 0.000 0.340 149 Y C -0.570 175.054 175.900 -0.459 0.000 1.097 149 Y CA -0.654 57.228 58.100 -0.362 0.000 1.037 149 Y CB 2.256 40.142 38.460 -0.956 0.000 1.305 149 Y HN 0.562 nan 8.280 nan 0.000 0.463 150 M N 3.379 122.970 119.600 -0.015 0.000 2.326 150 M HA 0.602 5.082 4.480 -0.000 0.000 0.292 150 M C -2.353 174.081 176.300 0.223 0.000 1.081 150 M CA -0.992 54.281 55.300 -0.046 0.000 0.919 150 M CB 1.661 34.026 32.600 -0.393 0.000 1.634 150 M HN 0.632 nan 8.290 nan 0.000 0.451 151 L N 4.910 126.287 121.223 0.257 0.000 2.325 151 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 151 L C -0.826 176.139 176.870 0.159 0.000 1.004 151 L CA -0.029 54.968 54.840 0.261 0.000 0.823 151 L CB 1.356 43.575 42.059 0.266 0.000 1.236 151 L HN 0.615 nan 8.230 nan 0.000 0.415 152 E N 5.136 125.419 120.200 0.137 0.000 2.314 152 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 152 E C -2.056 174.594 176.600 0.083 0.000 1.093 152 E CA -2.259 54.205 56.400 0.106 0.000 0.908 152 E CB 0.396 30.159 29.700 0.106 0.000 1.091 152 E HN 0.414 nan 8.360 nan 0.000 0.425 153 P HA -0.128 nan 4.420 nan 0.000 0.223 153 P C 1.104 178.450 177.300 0.077 0.000 1.144 153 P CA 1.334 64.493 63.100 0.098 0.000 0.783 153 P CB 0.196 31.955 31.700 0.098 0.000 0.771 154 S N -2.261 113.471 115.700 0.053 0.000 2.527 154 S HA 0.185 4.655 4.470 -0.000 0.000 0.222 154 S C 1.756 176.371 174.600 0.024 0.000 0.985 154 S CA 0.733 58.950 58.200 0.029 0.000 0.921 154 S CB -1.009 62.203 63.200 0.020 0.000 0.772 154 S HN 0.266 nan 8.310 nan 0.000 0.529 155 G N 0.647 109.470 108.800 0.039 0.000 2.194 155 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 155 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 155 G C 0.166 175.088 174.900 0.037 0.000 0.987 155 G CA 0.170 45.296 45.100 0.043 0.000 0.635 155 G HN 0.921 nan 8.290 nan 0.000 0.520 156 S N 0.536 116.220 115.700 -0.026 0.000 2.549 156 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 156 S C -0.149 174.383 174.600 -0.112 0.000 1.320 156 S CA 0.566 58.656 58.200 -0.183 0.000 1.058 156 S CB 0.278 63.410 63.200 -0.113 0.000 0.882 156 S HN 1.671 nan 8.310 nan 0.000 0.498 157 Y N 1.414 121.459 120.300 -0.424 0.000 2.592 157 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 157 Y C -1.756 173.878 175.900 -0.442 0.000 1.136 157 Y CA -1.788 56.193 58.100 -0.198 0.000 1.042 157 Y CB 0.274 38.754 38.460 0.032 0.000 1.325 157 Y HN 0.671 nan 8.280 nan 0.000 0.457 158 W N 0.617 122.248 121.300 0.552 0.000 3.042 158 W HA 0.709 5.369 4.660 -0.000 0.000 0.342 158 W C -0.159 176.547 176.519 0.311 0.000 1.240 158 W CA -1.444 56.075 57.345 0.290 0.000 1.166 158 W CB 2.148 31.554 29.460 -0.089 0.000 1.469 158 W HN 0.954 nan 8.180 nan 0.000 0.579 159 G N 0.668 109.594 108.800 0.210 0.000 2.390 159 G HA2 0.528 4.488 3.960 -0.000 0.000 0.270 159 G HA3 0.528 4.488 3.960 -0.000 0.000 0.270 159 G C -1.858 172.945 174.900 -0.162 0.000 1.211 159 G CA -0.007 44.927 45.100 -0.277 0.000 0.842 159 G HN 0.324 nan 8.290 nan 0.000 0.519 160 Y N -0.075 120.101 120.300 -0.207 0.000 2.598 160 Y HA 0.414 4.963 4.550 -0.000 0.000 0.340 160 Y C 1.330 177.162 175.900 -0.114 0.000 1.038 160 Y CA -1.086 56.953 58.100 -0.102 0.000 1.100 160 Y CB 2.622 41.050 38.460 -0.054 0.000 1.281 160 Y HN 0.500 nan 8.280 nan 0.000 0.488 161 K N 0.626 121.074 120.400 0.080 0.000 2.242 161 K HA 0.332 4.652 4.320 -0.000 0.000 0.200 161 K C 0.354 176.970 176.600 0.026 0.000 1.050 161 K CA 0.691 56.985 56.287 0.012 0.000 0.981 161 K CB 0.483 32.979 32.500 -0.006 0.000 0.795 161 K HN 0.798 nan 8.250 nan 0.000 0.477 162 G N -0.237 108.616 108.800 0.089 0.000 2.720 162 G HA2 0.666 4.626 3.960 -0.000 0.000 0.295 162 G HA3 0.666 4.626 3.960 -0.000 0.000 0.295 162 G C -1.941 173.000 174.900 0.070 0.000 1.437 162 G CA -0.419 44.706 45.100 0.043 0.000 0.886 162 G HN 0.125 nan 8.290 nan 0.000 0.509 163 A N -0.724 122.076 122.820 -0.034 0.000 2.604 163 A HA 1.077 5.397 4.320 -0.000 0.000 0.295 163 A C -0.550 176.988 177.584 -0.078 0.000 1.067 163 A CA 0.091 52.048 52.037 -0.133 0.000 0.683 163 A CB 1.511 20.248 19.000 -0.439 0.000 1.281 163 A HN 2.533 nan 8.150 nan 0.000 0.407 164 A N 0.018 122.799 122.820 -0.064 0.000 2.606 164 A HA 0.984 5.304 4.320 -0.000 0.000 0.293 164 A C -0.506 177.075 177.584 -0.005 0.000 1.082 164 A CA 0.047 52.074 52.037 -0.016 0.000 0.685 164 A CB 1.595 20.599 19.000 0.006 0.000 1.284 164 A HN 2.089 nan 8.150 nan 0.000 0.408 165 T N -0.921 113.644 114.554 0.019 0.000 2.802 165 T HA 0.761 5.111 4.350 -0.000 0.000 0.311 165 T C -0.043 174.683 174.700 0.042 0.000 1.405 165 T CA 1.137 63.259 62.100 0.036 0.000 1.016 165 T CB 1.179 70.077 68.868 0.050 0.000 1.352 165 T HN 2.890 nan 8.240 nan 0.000 0.498 166 G N 2.457 111.285 108.800 0.048 0.000 2.526 166 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.250 166 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.250 166 G C 0.317 175.234 174.900 0.028 0.000 1.289 166 G CA 0.518 45.644 45.100 0.044 0.000 0.947 166 G HN 0.976 nan 8.290 nan 0.000 0.517 167 K N -0.231 120.181 120.400 0.020 0.000 2.032 167 K HA -0.064 4.256 4.320 -0.000 0.000 0.218 167 K C 2.294 178.891 176.600 -0.004 0.000 1.054 167 K CA 2.974 59.264 56.287 0.005 0.000 0.941 167 K CB -0.876 31.621 32.500 -0.006 0.000 0.720 167 K HN 1.308 nan 8.250 nan 0.000 0.449 168 G N 0.005 108.798 108.800 -0.011 0.000 3.678 168 G HA2 0.012 3.972 3.960 -0.000 0.000 0.287 168 G HA3 0.012 3.972 3.960 -0.000 0.000 0.287 168 G C 0.798 175.697 174.900 -0.000 0.000 1.280 168 G CA -0.101 44.990 45.100 -0.015 0.000 1.118 168 G HN 0.369 nan 8.290 nan 0.000 0.563 169 R N -0.229 120.277 120.500 0.010 0.000 2.120 169 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 169 R C 1.709 178.021 176.300 0.020 0.000 1.123 169 R CA 1.575 57.686 56.100 0.019 0.000 0.975 169 R CB -0.230 30.087 30.300 0.028 0.000 0.866 169 R HN 0.342 nan 8.270 nan 0.000 0.446 170 Q N 1.336 121.146 119.800 0.017 0.000 2.046 170 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 170 Q C 2.319 178.328 176.000 0.015 0.000 0.975 170 Q CA 2.214 58.027 55.803 0.018 0.000 0.836 170 Q CB -0.133 28.614 28.738 0.014 0.000 0.896 170 Q HN 0.353 nan 8.270 nan 0.000 0.428 171 S N 1.254 116.960 115.700 0.009 0.000 2.353 171 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 171 S C 2.135 176.746 174.600 0.017 0.000 1.035 171 S CA 1.083 59.289 58.200 0.010 0.000 1.025 171 S CB -0.784 62.418 63.200 0.003 0.000 0.902 171 S HN 0.519 nan 8.310 nan 0.000 0.440 172 A N 2.293 125.123 122.820 0.017 0.000 1.859 172 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 172 A C 2.095 179.694 177.584 0.025 0.000 1.198 172 A CA 1.873 53.924 52.037 0.022 0.000 0.629 172 A CB -0.691 18.320 19.000 0.019 0.000 0.830 172 A HN 0.478 nan 8.150 nan 0.000 0.446 173 K N -0.443 119.973 120.400 0.027 0.000 2.074 173 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 173 K C 2.311 178.929 176.600 0.030 0.000 1.048 173 K CA 1.244 57.551 56.287 0.034 0.000 0.926 173 K CB -0.400 32.125 32.500 0.041 0.000 0.713 173 K HN 0.489 nan 8.250 nan 0.000 0.444 174 A N 1.829 124.663 122.820 0.024 0.000 1.858 174 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 174 A C 2.003 179.600 177.584 0.021 0.000 1.190 174 A CA 1.548 53.597 52.037 0.020 0.000 0.617 174 A CB -0.339 18.671 19.000 0.016 0.000 0.827 174 A HN 0.182 nan 8.150 nan 0.000 0.443 175 E N -0.091 120.123 120.200 0.024 0.000 2.077 175 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 175 E C 2.033 178.650 176.600 0.028 0.000 0.989 175 E CA 0.743 57.161 56.400 0.029 0.000 0.800 175 E CB -0.465 29.257 29.700 0.037 0.000 0.746 175 E HN 0.428 nan 8.360 nan 0.000 0.452 176 L N 1.354 122.594 121.223 0.027 0.000 2.046 176 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 176 L C 2.155 179.039 176.870 0.022 0.000 1.077 176 L CA 1.597 56.452 54.840 0.025 0.000 0.747 176 L CB -1.184 40.892 42.059 0.029 0.000 0.896 176 L HN 0.206 nan 8.230 nan 0.000 0.432 177 E N -0.467 119.747 120.200 0.022 0.000 2.153 177 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 177 E C 2.107 178.713 176.600 0.011 0.000 0.988 177 E CA 0.791 57.200 56.400 0.016 0.000 0.811 177 E CB 0.035 29.744 29.700 0.014 0.000 0.746 177 E HN 0.491 nan 8.360 nan 0.000 0.466 178 K N 0.703 121.111 120.400 0.014 0.000 2.002 178 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 178 K C 2.250 178.857 176.600 0.013 0.000 1.048 178 K CA 0.971 57.266 56.287 0.013 0.000 0.930 178 K CB -0.164 32.346 32.500 0.017 0.000 0.714 178 K HN 0.081 nan 8.250 nan 0.000 0.438 179 L N 1.191 122.423 121.223 0.016 0.000 2.042 179 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 179 L C 1.400 178.272 176.870 0.004 0.000 1.076 179 L CA 0.628 55.476 54.840 0.013 0.000 0.749 179 L CB -0.602 41.465 42.059 0.014 0.000 0.893 179 L HN -0.031 nan 8.230 nan 0.000 0.432 185 S N 1.597 117.288 115.700 -0.015 0.000 2.646 185 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 185 S C 1.138 175.755 174.600 0.028 0.000 1.222 185 S CA -0.024 58.177 58.200 0.001 0.000 1.014 185 S CB 1.566 64.767 63.200 0.002 0.000 0.991 185 S HN 1.239 nan 8.310 nan 0.000 0.533 186 A N 1.995 124.860 122.820 0.074 0.000 1.883 186 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 186 A C 2.304 180.026 177.584 0.229 0.000 1.186 186 A CA 1.766 53.921 52.037 0.198 0.000 0.624 186 A CB -0.956 18.191 19.000 0.245 0.000 0.822 186 A HN 0.822 nan 8.150 nan 0.000 0.444 187 R N -0.275 120.341 120.500 0.192 0.000 2.096 187 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 187 R C 2.221 178.474 176.300 -0.078 0.000 1.139 187 R CA 1.747 57.888 56.100 0.069 0.000 0.952 187 R CB -0.400 29.928 30.300 0.047 0.000 0.854 187 R HN 0.569 nan 8.270 nan 0.000 0.436 188 E N -0.289 119.865 120.200 -0.075 0.000 2.047 188 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 188 E C 1.927 178.440 176.600 -0.146 0.000 0.987 188 E CA 1.423 57.736 56.400 -0.146 0.000 0.799 188 E CB -0.373 29.269 29.700 -0.096 0.000 0.752 188 E HN 0.351 nan 8.360 nan 0.000 0.449 189 A N 0.959 123.734 122.820 -0.075 0.000 1.948 189 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 189 A C 2.600 180.127 177.584 -0.095 0.000 1.177 189 A CA 1.704 53.702 52.037 -0.064 0.000 0.636 189 A CB -0.725 18.256 19.000 -0.031 0.000 0.815 189 A HN 0.151 nan 8.150 nan 0.000 0.449 190 V N 0.051 119.883 119.914 -0.137 0.000 2.295 190 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 190 V C 2.453 178.441 176.094 -0.178 0.000 1.049 190 V CA 2.469 64.643 62.300 -0.211 0.000 1.024 190 V CB -0.746 30.844 31.823 -0.387 0.000 0.648 190 V HN 0.581 nan 8.190 nan 0.000 0.447 191 K N -0.446 119.805 120.400 -0.249 0.000 2.001 191 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 191 K C 2.345 178.890 176.600 -0.092 0.000 1.048 191 K CA 1.541 57.638 56.287 -0.317 0.000 0.932 191 K CB -0.319 31.635 32.500 -0.910 0.000 0.715 191 K HN 0.245 nan 8.250 nan 0.000 0.437 192 Q N 0.773 120.510 119.800 -0.104 0.000 2.077 192 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 192 Q C 1.978 178.029 176.000 0.085 0.000 0.989 192 Q CA 2.160 58.003 55.803 0.067 0.000 0.853 192 Q CB -0.506 28.240 28.738 0.014 0.000 0.907 192 Q HN 0.385 nan 8.270 nan 0.000 0.418 193 A N 0.089 122.924 122.820 0.025 0.000 1.865 193 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 193 A C 2.281 179.926 177.584 0.102 0.000 1.191 193 A CA 2.311 54.370 52.037 0.037 0.000 0.623 193 A CB -1.331 17.662 19.000 -0.011 0.000 0.826 193 A HN 0.476 nan 8.150 nan 0.000 0.444 194 A N -0.384 122.504 122.820 0.114 0.000 1.948 194 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 194 A C 2.140 179.906 177.584 0.303 0.000 1.177 194 A CA 2.346 54.511 52.037 0.212 0.000 0.636 194 A CB -0.507 18.587 19.000 0.156 0.000 0.815 194 A HN 0.627 nan 8.150 nan 0.000 0.449 195 K N -0.184 120.359 120.400 0.238 0.000 1.984 195 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 195 K C 1.882 178.603 176.600 0.202 0.000 1.046 195 K CA 1.588 57.996 56.287 0.201 0.000 0.934 195 K CB -0.369 32.244 32.500 0.188 0.000 0.717 195 K HN 0.482 nan 8.250 nan 0.000 0.438 196 I N 1.073 121.732 120.570 0.149 0.000 2.185 196 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 196 I C 2.240 178.418 176.117 0.102 0.000 1.088 196 I CA 1.195 62.558 61.300 0.105 0.000 1.347 196 I CB -0.587 37.456 38.000 0.072 0.000 1.041 196 I HN 0.199 nan 8.210 nan 0.000 0.415 197 I N 0.053 120.700 120.570 0.127 0.000 2.202 197 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 197 I C 2.473 178.589 176.117 -0.002 0.000 1.091 197 I CA 1.644 62.975 61.300 0.052 0.000 1.368 197 I CB -0.763 37.284 38.000 0.077 0.000 1.058 197 I HN 0.049 nan 8.210 nan 0.000 0.410 198 Y N -0.069 120.266 120.300 0.058 0.000 2.097 198 Y HA -0.180 4.370 4.550 0.000 0.000 0.282 198 Y C 1.504 177.437 175.900 0.056 0.000 1.152 198 Y CA 0.762 58.923 58.100 0.102 0.000 1.136 198 Y CB -0.646 37.912 38.460 0.163 0.000 0.975 198 Y HN -0.005 nan 8.280 nan 0.000 0.498 202 H N 0.749 119.686 119.070 -0.222 0.000 2.559 202 H HA 0.165 4.721 4.556 0.000 0.000 0.273 202 H C 1.502 176.710 175.328 -0.200 0.000 1.000 202 H CA 1.798 57.633 56.048 -0.356 0.000 1.195 202 H CB 0.184 29.497 29.762 -0.748 0.000 1.368 202 H HN 0.443 nan 8.280 nan 0.000 0.592 203 E N 0.490 120.556 120.200 -0.223 0.000 2.110 203 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 203 E C 0.835 177.308 176.600 -0.212 0.000 0.988 203 E CA 1.295 57.572 56.400 -0.204 0.000 0.804 203 E CB -0.197 29.454 29.700 -0.083 0.000 0.745 203 E HN 0.597 nan 8.360 nan 0.000 0.458 204 D N -0.762 119.536 120.400 -0.171 0.000 2.348 204 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 204 D C 0.192 176.399 176.300 -0.154 0.000 1.142 204 D CA 0.430 54.355 54.000 -0.124 0.000 0.904 204 D CB -0.235 40.519 40.800 -0.077 0.000 0.901 204 D HN 0.183 nan 8.370 nan 0.000 0.523 205 N N -0.129 118.406 118.700 -0.275 0.000 2.066 205 N HA -0.068 4.672 4.740 -0.000 0.000 0.223 205 N C -0.823 174.425 175.510 -0.437 0.000 1.403 205 N CA -0.265 52.627 53.050 -0.264 0.000 0.766 205 N CB 0.297 38.675 38.487 -0.182 0.000 1.207 205 N HN -0.044 nan 8.380 nan 0.000 0.545 206 K N 1.063 121.184 120.400 -0.466 0.000 2.161 206 K HA -0.036 4.284 4.320 -0.000 0.000 0.260 206 K C -0.932 175.597 176.600 -0.119 0.000 1.158 206 K CA 0.404 56.469 56.287 -0.371 0.000 1.172 206 K CB -0.007 32.376 32.500 -0.195 0.000 0.917 206 K HN 0.059 nan 8.250 nan 0.000 0.410 207 D N 3.111 123.630 120.400 0.198 0.000 2.299 207 D HA 0.553 5.193 4.640 -0.000 0.000 0.243 207 D C -0.727 175.693 176.300 0.199 0.000 0.982 207 D CA -0.760 53.362 54.000 0.203 0.000 0.924 207 D CB 0.908 41.753 40.800 0.076 0.000 1.238 207 D HN 0.450 nan 8.370 nan 0.000 0.484 208 F N -0.839 119.003 119.950 -0.180 0.000 2.726 208 F HA 0.656 5.183 4.527 -0.000 0.000 0.324 208 F C -1.021 174.660 175.800 -0.199 0.000 1.140 208 F CA -1.001 56.861 58.000 -0.231 0.000 0.964 208 F CB 1.435 40.162 39.000 -0.456 0.000 1.399 208 F HN 0.191 nan 8.300 nan 0.000 0.491 209 E N 1.617 121.686 120.200 -0.217 0.000 2.234 209 E HA 0.472 4.822 4.350 -0.000 0.000 0.266 209 E C -2.038 174.519 176.600 -0.072 0.000 0.877 209 E CA -1.096 55.145 56.400 -0.264 0.000 0.758 209 E CB 2.353 31.995 29.700 -0.097 0.000 1.170 209 E HN 0.761 nan 8.360 nan 0.000 0.415 210 L N 3.418 124.568 121.223 -0.121 0.000 2.350 210 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 210 L C -0.804 176.109 176.870 0.071 0.000 1.099 210 L CA 0.197 55.083 54.840 0.076 0.000 0.808 210 L CB 1.306 43.447 42.059 0.136 0.000 1.149 210 L HN 0.651 nan 8.230 nan 0.000 0.442 211 E N 4.310 124.568 120.200 0.096 0.000 2.263 211 E HA 0.600 4.950 4.350 -0.000 0.000 0.268 211 E C -1.656 174.987 176.600 0.072 0.000 0.884 211 E CA -0.515 55.944 56.400 0.097 0.000 0.766 211 E CB 1.495 31.266 29.700 0.119 0.000 1.196 211 E HN 0.647 nan 8.360 nan 0.000 0.416 212 I N 2.026 122.618 120.570 0.037 0.000 2.828 212 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 212 I C -0.621 175.422 176.117 -0.122 0.000 1.101 212 I CA -0.627 60.653 61.300 -0.034 0.000 1.031 212 I CB 2.295 40.238 38.000 -0.095 0.000 1.231 212 I HN 0.528 nan 8.210 nan 0.000 0.427 213 S N 2.485 118.107 115.700 -0.129 0.000 2.570 213 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 213 S C -1.981 172.667 174.600 0.081 0.000 1.149 213 S CA -0.726 57.336 58.200 -0.230 0.000 0.837 213 S CB 2.316 65.165 63.200 -0.584 0.000 1.124 213 S HN 0.824 nan 8.310 nan 0.000 0.465 214 W N -0.529 120.626 121.300 -0.241 0.000 3.025 214 W HA 0.786 5.446 4.660 0.000 0.000 0.343 214 W C -1.906 174.556 176.519 -0.095 0.000 1.246 214 W CA -2.216 55.064 57.345 -0.108 0.000 1.178 214 W CB 0.645 30.043 29.460 -0.104 0.000 1.463 214 W HN 1.127 nan 8.180 nan 0.000 0.578 215 C N 3.021 122.357 119.300 0.060 0.000 2.571 215 C HA 0.721 5.181 4.460 -0.000 0.000 0.343 215 C C -0.903 174.003 174.990 -0.141 0.000 1.082 215 C CA -0.005 58.978 59.018 -0.059 0.000 1.339 215 C CB 0.038 27.868 27.740 0.150 0.000 1.893 215 C HN 0.710 nan 8.230 nan 0.000 0.445 216 S N 4.261 119.760 115.700 -0.334 0.000 2.532 216 S HA 0.475 4.945 4.470 -0.000 0.000 0.299 216 S C 0.545 175.010 174.600 -0.224 0.000 1.105 216 S CA -0.628 57.403 58.200 -0.282 0.000 1.018 216 S CB 1.331 64.273 63.200 -0.430 0.000 1.021 216 S HN 0.914 nan 8.310 nan 0.000 0.483 217 L N 5.218 126.365 121.223 -0.126 0.000 2.079 217 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 217 L C 1.913 178.718 176.870 -0.109 0.000 1.081 217 L CA 2.650 57.436 54.840 -0.089 0.000 0.752 217 L CB -0.788 41.241 42.059 -0.050 0.000 0.896 217 L HN 0.821 nan 8.230 nan 0.000 0.433 218 S N -1.583 114.040 115.700 -0.128 0.000 2.667 218 S HA 0.404 4.874 4.470 -0.000 0.000 0.251 218 S C 1.037 175.535 174.600 -0.169 0.000 1.075 218 S CA -0.063 58.067 58.200 -0.116 0.000 1.130 218 S CB -0.447 62.703 63.200 -0.082 0.000 0.795 218 S HN 0.453 nan 8.310 nan 0.000 0.462 219 G N 0.667 109.421 108.800 -0.076 0.000 4.008 219 G HA2 0.387 4.347 3.960 -0.000 0.000 0.278 219 G HA3 0.387 4.347 3.960 -0.000 0.000 0.278 219 G C -0.169 174.750 174.900 0.032 0.000 1.021 219 G CA -0.363 44.727 45.100 -0.015 0.000 0.833 219 G HN 0.479 nan 8.290 nan 0.000 0.454 220 L N 1.150 122.373 121.223 -0.001 0.000 2.325 220 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 220 L C -0.049 176.862 176.870 0.068 0.000 1.023 220 L CA -1.293 53.583 54.840 0.061 0.000 0.811 220 L CB 1.802 43.887 42.059 0.044 0.000 1.249 220 L HN 0.142 nan 8.230 nan 0.000 0.431 221 H N 4.445 123.548 119.070 0.055 0.000 2.848 221 H HA 0.291 4.847 4.556 -0.000 0.000 0.317 221 H C -1.239 174.161 175.328 0.120 0.000 1.046 221 H CA 0.256 56.347 56.048 0.072 0.000 1.470 221 H CB 0.670 30.461 29.762 0.047 0.000 1.483 221 H HN 0.568 nan 8.280 nan 0.000 0.548 222 K N 4.515 124.763 120.400 -0.253 0.000 2.477 222 K HA 0.247 4.567 4.320 -0.000 0.000 0.255 222 K C -1.080 175.532 176.600 0.021 0.000 0.952 222 K CA -0.829 55.486 56.287 0.048 0.000 0.826 222 K CB 1.837 34.431 32.500 0.157 0.000 1.331 222 K HN 0.199 nan 8.250 nan 0.000 0.437 223 F N 0.982 120.961 119.950 0.049 0.000 2.384 223 F HA 0.180 4.707 4.527 -0.000 0.000 0.338 223 F C 0.477 176.297 175.800 0.033 0.000 1.103 223 F CA -0.663 57.362 58.000 0.043 0.000 1.157 223 F CB 1.038 40.072 39.000 0.056 0.000 1.167 223 F HN 0.046 nan 8.300 nan 0.000 0.529 224 V N 4.264 124.202 119.914 0.041 0.000 2.455 224 V HA 0.275 4.395 4.120 -0.000 0.000 0.273 224 V C -0.114 175.989 176.094 0.016 0.000 1.045 224 V CA -0.464 61.772 62.300 -0.107 0.000 0.976 224 V CB 0.392 32.012 31.823 -0.338 0.000 0.993 224 V HN 0.689 nan 8.190 nan 0.000 0.475 225 K N 2.746 123.162 120.400 0.027 0.000 2.409 225 K HA 0.810 5.130 4.320 -0.000 0.000 0.252 225 K C 0.881 177.486 176.600 0.008 0.000 1.036 225 K CA -0.240 56.068 56.287 0.035 0.000 0.871 225 K CB 1.545 34.080 32.500 0.060 0.000 1.374 225 K HN 0.751 nan 8.250 nan 0.000 0.459 226 G N 1.315 110.120 108.800 0.008 0.000 2.661 226 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.327 226 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.327 226 G C 0.471 175.366 174.900 -0.010 0.000 1.320 226 G CA 1.022 46.123 45.100 0.002 0.000 0.997 226 G HN 0.754 nan 8.290 nan 0.000 0.543 227 D N -0.309 120.087 120.400 -0.007 0.000 2.126 227 D HA -0.116 4.524 4.640 -0.000 0.000 0.190 227 D C 2.499 178.780 176.300 -0.032 0.000 1.001 227 D CA 1.705 55.697 54.000 -0.013 0.000 0.841 227 D CB -0.430 40.367 40.800 -0.004 0.000 0.949 227 D HN 0.353 nan 8.370 nan 0.000 0.446 228 L N 0.256 121.453 121.223 -0.045 0.000 2.127 228 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 228 L C 2.038 178.837 176.870 -0.120 0.000 1.089 228 L CA 1.257 56.039 54.840 -0.096 0.000 0.757 228 L CB -0.606 41.371 42.059 -0.137 0.000 0.899 228 L HN 0.056 nan 8.230 nan 0.000 0.434 229 L N -0.815 120.356 121.223 -0.087 0.000 1.988 229 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 229 L C 2.562 179.408 176.870 -0.040 0.000 1.071 229 L CA 1.978 56.777 54.840 -0.069 0.000 0.744 229 L CB -0.999 41.039 42.059 -0.035 0.000 0.893 229 L HN 0.381 nan 8.230 nan 0.000 0.433 230 Q N 0.171 119.955 119.800 -0.027 0.000 2.112 230 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 230 Q C 2.226 178.216 176.000 -0.017 0.000 0.987 230 Q CA 2.336 58.129 55.803 -0.016 0.000 0.858 230 Q CB -0.443 28.287 28.738 -0.014 0.000 0.905 230 Q HN 0.688 nan 8.270 nan 0.000 0.420 231 E N -1.164 119.021 120.200 -0.025 0.000 2.130 231 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 231 E C 1.585 178.182 176.600 -0.005 0.000 0.998 231 E CA 1.235 57.624 56.400 -0.019 0.000 0.806 231 E CB -0.223 29.453 29.700 -0.040 0.000 0.738 231 E HN 0.443 nan 8.360 nan 0.000 0.459 232 A N 0.867 123.668 122.820 -0.032 0.000 1.930 232 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 232 A C 2.154 179.759 177.584 0.035 0.000 1.176 232 A CA 0.787 52.817 52.037 -0.010 0.000 0.632 232 A CB -0.408 18.552 19.000 -0.068 0.000 0.819 232 A HN 0.314 nan 8.150 nan 0.000 0.445 233 I N 0.198 120.772 120.570 0.006 0.000 2.163 233 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 233 I C 1.909 177.941 176.117 -0.142 0.000 1.085 233 I CA 1.574 62.856 61.300 -0.030 0.000 1.347 233 I CB -0.473 37.542 38.000 0.024 0.000 1.044 233 I HN 0.293 nan 8.210 nan 0.000 0.408 234 D N 0.732 121.098 120.400 -0.057 0.000 2.084 234 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 234 D C 1.981 178.243 176.300 -0.063 0.000 0.990 234 D CA 1.345 55.308 54.000 -0.062 0.000 0.826 234 D CB -0.569 40.222 40.800 -0.014 0.000 0.971 234 D HN 0.262 nan 8.370 nan 0.000 0.453 235 F N 1.688 121.559 119.950 -0.133 0.000 2.184 235 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 235 F C 2.071 177.775 175.800 -0.160 0.000 1.076 235 F CA 1.614 59.543 58.000 -0.117 0.000 1.295 235 F CB -0.019 38.926 39.000 -0.092 0.000 1.026 235 F HN -0.067 nan 8.300 nan 0.000 0.494 236 A N -0.277 122.423 122.820 -0.201 0.000 1.843 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.213 236 A C 2.120 179.399 177.584 -0.507 0.000 1.202 236 A CA 1.066 52.850 52.037 -0.421 0.000 0.607 236 A CB -0.879 17.719 19.000 -0.670 0.000 0.847 236 A HN 0.387 nan 8.150 nan 0.000 0.445 237 Q N -0.119 119.340 119.800 -0.568 0.000 2.217 237 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 237 Q C 1.992 177.876 176.000 -0.192 0.000 0.988 237 Q CA 2.049 57.662 55.803 -0.317 0.000 0.878 237 Q CB -0.275 28.345 28.738 -0.197 0.000 0.909 237 Q HN 0.788 nan 8.270 nan 0.000 0.424 238 K N 0.705 120.969 120.400 -0.227 0.000 2.044 238 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 238 K C 1.221 177.692 176.600 -0.215 0.000 1.049 238 K CA 0.934 57.105 56.287 -0.195 0.000 0.945 238 K CB 0.161 32.538 32.500 -0.206 0.000 0.724 238 K HN 0.113 nan 8.250 nan 0.000 0.440 239 E N 0.393 120.402 120.200 -0.318 0.000 2.494 239 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 239 E C 0.897 177.406 176.600 -0.151 0.000 1.074 239 E CA -0.049 56.189 56.400 -0.270 0.000 0.867 239 E CB 0.260 29.713 29.700 -0.412 0.000 0.924 239 E HN 0.243 nan 8.360 nan 0.000 0.502 240 I N 0.770 121.272 120.570 -0.113 0.000 3.883 240 I HA 0.054 4.224 4.170 -0.000 0.000 0.326 240 I C -0.229 175.881 176.117 -0.011 0.000 1.283 240 I CA 0.198 61.486 61.300 -0.021 0.000 1.161 240 I CB -0.029 38.002 38.000 0.051 0.000 1.012 240 I HN -0.086 nan 8.210 nan 0.000 0.421 241 N N 0.000 118.675 118.700 -0.041 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 241 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667