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 3p8n_1_B DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATcVNG DATA SEQUENCE VcWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLCPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESMETTMR AS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 P HA 0.183 nan 4.420 nan 0.000 0.212 2 P C 0.350 177.524 177.300 -0.211 0.000 1.179 2 P CA 1.005 64.010 63.100 -0.159 0.000 0.898 2 P CB 0.101 31.691 31.700 -0.183 0.000 0.775 3 I N 0.906 121.251 120.570 -0.375 0.000 2.321 3 I HA 0.237 4.407 4.170 -0.001 0.000 0.291 3 I C 0.270 176.262 176.117 -0.208 0.000 0.998 3 I CA -0.514 60.598 61.300 -0.313 0.000 1.227 3 I CB 1.683 39.414 38.000 -0.448 0.000 1.368 3 I HN 0.115 nan 8.210 nan 0.000 0.466 4 T N 2.620 117.113 114.554 -0.101 0.000 2.907 4 T HA 0.933 5.283 4.350 -0.001 0.000 0.290 4 T C -0.607 174.090 174.700 -0.004 0.000 1.066 4 T CA -0.911 61.170 62.100 -0.032 0.000 1.012 4 T CB 2.476 71.348 68.868 0.007 0.000 1.184 4 T HN 0.725 nan 8.240 nan 0.000 0.522 5 A N 0.812 123.657 122.820 0.041 0.000 2.604 5 A HA 0.815 5.134 4.320 -0.001 0.000 0.295 5 A C -1.695 175.966 177.584 0.129 0.000 1.067 5 A CA -1.187 50.859 52.037 0.015 0.000 0.683 5 A CB 1.089 20.075 19.000 -0.023 0.000 1.281 5 A HN 1.410 nan 8.150 nan 0.000 0.407 6 Y N -0.659 119.647 120.300 0.011 0.000 2.609 6 Y HA 0.850 5.399 4.550 -0.001 0.000 0.342 6 Y C 0.020 175.927 175.900 0.012 0.000 1.058 6 Y CA -0.574 57.535 58.100 0.016 0.000 1.055 6 Y CB 1.218 39.684 38.460 0.011 0.000 1.292 6 Y HN 1.023 nan 8.280 nan 0.000 0.476 7 S N 0.590 116.406 115.700 0.194 0.000 2.664 7 S HA 0.724 5.194 4.470 -0.001 0.000 0.304 7 S C -1.223 173.481 174.600 0.173 0.000 1.099 7 S CA -0.941 57.309 58.200 0.084 0.000 1.003 7 S CB 2.003 65.232 63.200 0.048 0.000 1.092 7 S HN 0.753 nan 8.310 nan 0.000 0.525 8 Q N 0.845 120.698 119.800 0.088 0.000 2.274 8 Q HA 0.341 4.681 4.340 -0.001 0.000 0.268 8 Q C -1.174 174.842 176.000 0.027 0.000 1.015 8 Q CA -0.446 55.407 55.803 0.083 0.000 0.775 8 Q CB 2.443 31.240 28.738 0.099 0.000 1.256 8 Q HN 0.687 nan 8.270 nan 0.000 0.442 9 Q N 0.522 120.334 119.800 0.020 0.000 2.373 9 Q HA 0.132 4.472 4.340 -0.001 0.000 0.255 9 Q C 0.723 176.718 176.000 -0.009 0.000 0.980 9 Q CA 0.629 56.430 55.803 -0.003 0.000 0.882 9 Q CB 0.843 29.579 28.738 -0.003 0.000 1.249 9 Q HN 0.828 nan 8.270 nan 0.000 0.438 10 T N -1.487 113.052 114.554 -0.024 0.000 2.969 10 T HA 0.286 4.635 4.350 -0.001 0.000 0.258 10 T C 0.396 175.077 174.700 -0.032 0.000 0.962 10 T CA -0.334 61.749 62.100 -0.027 0.000 0.903 10 T CB 0.641 69.487 68.868 -0.036 0.000 1.177 10 T HN 0.366 nan 8.240 nan 0.000 0.511 11 R N 0.049 120.527 120.500 -0.037 0.000 2.740 11 R HA 0.683 5.022 4.340 -0.001 0.000 0.273 11 R C -0.293 175.987 176.300 -0.032 0.000 0.998 11 R CA -0.800 55.277 56.100 -0.038 0.000 0.900 11 R CB 2.131 32.400 30.300 -0.051 0.000 1.223 11 R HN 0.280 nan 8.270 nan 0.000 0.466 12 G N 0.389 109.173 108.800 -0.027 0.000 2.613 12 G HA2 0.319 4.278 3.960 -0.001 0.000 0.303 12 G HA3 0.319 4.278 3.960 -0.001 0.000 0.303 12 G C 0.577 175.462 174.900 -0.025 0.000 1.312 12 G CA -0.698 44.389 45.100 -0.022 0.000 1.036 12 G HN 0.544 nan 8.290 nan 0.000 0.513 13 L N -0.631 120.580 121.223 -0.019 0.000 1.989 13 L HA -0.066 4.273 4.340 -0.001 0.000 0.211 13 L C 2.665 179.524 176.870 -0.019 0.000 1.071 13 L CA 1.508 56.337 54.840 -0.018 0.000 0.749 13 L CB -0.266 41.786 42.059 -0.011 0.000 0.890 13 L HN 0.474 nan 8.230 nan 0.000 0.431 14 L N 0.103 121.316 121.223 -0.016 0.000 2.017 14 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 14 L C 2.351 179.208 176.870 -0.020 0.000 1.073 14 L CA 2.222 57.053 54.840 -0.016 0.000 0.745 14 L CB -1.297 40.754 42.059 -0.013 0.000 0.894 14 L HN 0.290 nan 8.230 nan 0.000 0.432 15 G N -1.569 107.216 108.800 -0.024 0.000 2.448 15 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 15 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 15 G C 1.789 176.667 174.900 -0.036 0.000 1.127 15 G CA 0.929 46.012 45.100 -0.029 0.000 0.766 15 G HN 0.581 nan 8.290 nan 0.000 0.552 16 C N 0.195 119.472 119.300 -0.038 0.000 2.453 16 C HA 0.096 4.556 4.460 -0.001 0.000 0.277 16 C C 2.863 177.830 174.990 -0.038 0.000 1.262 16 C CA 0.720 59.710 59.018 -0.046 0.000 1.718 16 C CB -1.016 26.696 27.740 -0.047 0.000 2.031 16 C HN 0.475 nan 8.230 nan 0.000 0.480 17 I N 1.085 121.638 120.570 -0.028 0.000 2.118 17 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 17 I C 2.391 178.494 176.117 -0.022 0.000 1.070 17 I CA 1.572 62.860 61.300 -0.021 0.000 1.327 17 I CB -0.504 37.487 38.000 -0.015 0.000 1.034 17 I HN 0.296 nan 8.210 nan 0.000 0.405 18 I N 0.555 121.111 120.570 -0.024 0.000 2.179 18 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 18 I C 2.622 178.721 176.117 -0.030 0.000 1.088 18 I CA 1.842 63.128 61.300 -0.024 0.000 1.357 18 I CB -1.791 36.196 38.000 -0.023 0.000 1.051 18 I HN 0.247 nan 8.210 nan 0.000 0.409 19 T N 0.038 114.569 114.554 -0.038 0.000 2.867 19 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 19 T C 2.149 176.819 174.700 -0.051 0.000 1.057 19 T CA 1.605 63.676 62.100 -0.049 0.000 1.136 19 T CB -0.195 68.637 68.868 -0.061 0.000 0.874 19 T HN 0.264 nan 8.240 nan 0.000 0.466 20 S N 0.528 116.201 115.700 -0.045 0.000 2.382 20 S HA -0.036 4.433 4.470 -0.001 0.000 0.228 20 S C 1.885 176.468 174.600 -0.027 0.000 1.027 20 S CA 0.777 58.954 58.200 -0.039 0.000 0.991 20 S CB -0.316 62.868 63.200 -0.028 0.000 0.823 20 S HN 0.263 nan 8.310 nan 0.000 0.469 21 L N 1.190 122.399 121.223 -0.023 0.000 2.072 21 L HA -0.003 4.337 4.340 -0.001 0.000 0.205 21 L C 2.899 179.758 176.870 -0.019 0.000 1.079 21 L CA 1.953 56.783 54.840 -0.017 0.000 0.752 21 L CB -0.872 41.179 42.059 -0.014 0.000 0.906 21 L HN 0.542 nan 8.230 nan 0.000 0.436 22 T N -4.493 110.046 114.554 -0.025 0.000 3.014 22 T HA 0.139 4.489 4.350 -0.001 0.000 0.263 22 T C 1.638 176.319 174.700 -0.031 0.000 1.078 22 T CA 0.553 62.637 62.100 -0.025 0.000 1.135 22 T CB -0.224 68.627 68.868 -0.027 0.000 0.895 22 T HN 0.395 nan 8.240 nan 0.000 0.480 23 G N 1.669 110.445 108.800 -0.040 0.000 2.155 23 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.257 23 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.257 23 G C 0.131 174.994 174.900 -0.061 0.000 0.983 23 G CA 0.312 45.381 45.100 -0.052 0.000 0.676 23 G HN 0.872 nan 8.290 nan 0.000 0.528 24 R N 0.497 120.965 120.500 -0.054 0.000 2.310 24 R HA 0.510 4.850 4.340 -0.001 0.000 0.324 24 R C -1.665 174.599 176.300 -0.060 0.000 0.955 24 R CA -0.673 55.395 56.100 -0.054 0.000 0.830 24 R CB 0.824 31.100 30.300 -0.040 0.000 1.154 24 R HN 0.068 nan 8.270 nan 0.000 0.458 25 D N 3.725 124.083 120.400 -0.071 0.000 2.462 25 D HA 0.183 4.822 4.640 -0.001 0.000 0.245 25 D C -0.245 176.017 176.300 -0.063 0.000 1.122 25 D CA -0.417 53.539 54.000 -0.073 0.000 0.864 25 D CB 1.655 42.396 40.800 -0.098 0.000 1.098 25 D HN 0.507 nan 8.370 nan 0.000 0.541 26 K N 1.823 122.193 120.400 -0.051 0.000 2.367 26 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 26 K C 0.374 176.950 176.600 -0.040 0.000 1.027 26 K CA -0.201 56.061 56.287 -0.042 0.000 1.075 26 K CB 0.198 32.678 32.500 -0.034 0.000 0.845 26 K HN 0.428 nan 8.250 nan 0.000 0.529 27 N N 2.197 120.870 118.700 -0.045 0.000 2.407 27 N HA -0.107 4.633 4.740 -0.001 0.000 0.250 27 N C -0.095 175.391 175.510 -0.041 0.000 1.236 27 N CA 0.008 53.033 53.050 -0.042 0.000 0.879 27 N CB 0.434 38.892 38.487 -0.048 0.000 1.088 27 N HN 0.072 nan 8.380 nan 0.000 0.450 28 Q N 1.881 121.662 119.800 -0.032 0.000 2.337 28 Q HA 0.159 4.499 4.340 -0.001 0.000 0.270 28 Q C -1.144 174.836 176.000 -0.034 0.000 1.002 28 Q CA -0.189 55.597 55.803 -0.029 0.000 0.888 28 Q CB 0.724 29.450 28.738 -0.020 0.000 1.222 28 Q HN 0.257 nan 8.270 nan 0.000 0.400 29 V N 4.492 124.384 119.914 -0.036 0.000 2.481 29 V HA 0.470 4.589 4.120 -0.001 0.000 0.286 29 V C -0.234 175.843 176.094 -0.029 0.000 1.042 29 V CA -0.449 61.827 62.300 -0.040 0.000 0.928 29 V CB 1.540 33.335 31.823 -0.047 0.000 0.986 29 V HN 0.937 nan 8.190 nan 0.000 0.462 30 D N 1.069 121.451 120.400 -0.030 0.000 2.626 30 D HA 0.692 5.331 4.640 -0.001 0.000 0.278 30 D C -0.147 176.130 176.300 -0.037 0.000 1.211 30 D CA 0.906 54.891 54.000 -0.026 0.000 0.903 30 D CB 2.196 42.986 40.800 -0.017 0.000 1.408 30 D HN 1.034 nan 8.370 nan 0.000 0.454 31 G N 0.666 109.441 108.800 -0.042 0.000 2.730 31 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 31 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 31 G C 0.186 175.064 174.900 -0.036 0.000 1.343 31 G CA 0.157 45.220 45.100 -0.062 0.000 0.826 31 G HN 0.441 nan 8.290 nan 0.000 0.582 32 E N -1.365 118.813 120.200 -0.036 0.000 2.250 32 E HA 0.301 4.651 4.350 -0.001 0.000 0.192 32 E C 1.061 177.670 176.600 0.016 0.000 0.986 32 E CA 1.078 57.477 56.400 -0.002 0.000 0.849 32 E CB 0.532 30.232 29.700 -0.001 0.000 0.797 32 E HN 0.551 nan 8.360 nan 0.000 0.482 33 V N 2.140 122.050 119.914 -0.007 0.000 2.483 33 V HA 0.248 4.367 4.120 -0.001 0.000 0.297 33 V C -0.652 175.433 176.094 -0.015 0.000 1.027 33 V CA -0.982 61.324 62.300 0.010 0.000 0.855 33 V CB 1.702 33.529 31.823 0.008 0.000 0.995 33 V HN -0.003 nan 8.190 nan 0.000 0.424 34 Q N 3.046 122.843 119.800 -0.004 0.000 2.241 34 Q HA 0.541 4.881 4.340 -0.001 0.000 0.254 34 Q C -0.525 175.435 176.000 -0.067 0.000 0.917 34 Q CA -0.504 55.272 55.803 -0.044 0.000 0.919 34 Q CB 2.319 31.024 28.738 -0.054 0.000 1.237 34 Q HN 0.524 nan 8.270 nan 0.000 0.434 35 V N 4.207 124.059 119.914 -0.103 0.000 2.432 35 V HA 0.399 4.518 4.120 -0.001 0.000 0.275 35 V C 0.212 176.168 176.094 -0.230 0.000 1.043 35 V CA -0.395 61.818 62.300 -0.144 0.000 0.925 35 V CB 0.761 32.512 31.823 -0.120 0.000 0.985 35 V HN 0.535 nan 8.190 nan 0.000 0.466 36 L N 3.708 124.701 121.223 -0.383 0.000 2.341 36 L HA 0.771 5.111 4.340 -0.001 0.000 0.267 36 L C -0.141 176.311 176.870 -0.697 0.000 1.009 36 L CA -0.326 54.163 54.840 -0.586 0.000 0.819 36 L CB 2.238 43.781 42.059 -0.861 0.000 1.323 36 L HN 0.658 nan 8.230 nan 0.000 0.425 37 S N 0.066 115.466 115.700 -0.500 0.000 2.540 37 S HA 0.735 5.205 4.470 -0.001 0.000 0.275 37 S C -0.504 174.015 174.600 -0.136 0.000 1.123 37 S CA -0.396 57.623 58.200 -0.302 0.000 0.907 37 S CB 1.826 64.926 63.200 -0.166 0.000 1.081 37 S HN 0.771 nan 8.310 nan 0.000 0.476 38 T N 0.785 115.360 114.554 0.034 0.000 2.844 38 T HA 0.743 5.093 4.350 -0.001 0.000 0.274 38 T C 1.509 176.237 174.700 0.047 0.000 0.991 38 T CA -0.125 62.025 62.100 0.083 0.000 0.983 38 T CB 0.510 69.483 68.868 0.176 0.000 1.310 38 T HN 0.832 nan 8.240 nan 0.000 0.596 39 A N -0.105 122.740 122.820 0.043 0.000 2.019 39 A HA 0.083 4.403 4.320 -0.001 0.000 0.219 39 A C 2.163 179.770 177.584 0.038 0.000 1.164 39 A CA 1.950 54.004 52.037 0.029 0.000 0.644 39 A CB -1.398 17.616 19.000 0.024 0.000 0.805 39 A HN 0.848 nan 8.150 nan 0.000 0.449 40 T N -1.268 113.322 114.554 0.059 0.000 2.999 40 T HA 0.170 4.519 4.350 -0.001 0.000 0.247 40 T C 0.599 175.348 174.700 0.082 0.000 1.012 40 T CA 0.711 62.847 62.100 0.060 0.000 1.048 40 T CB 0.102 69.002 68.868 0.053 0.000 1.020 40 T HN 0.806 nan 8.240 nan 0.000 0.478 41 Q N -0.505 119.373 119.800 0.129 0.000 2.590 41 Q HA 0.724 5.064 4.340 -0.001 0.000 0.295 41 Q C -1.542 174.586 176.000 0.213 0.000 0.973 41 Q CA -0.866 55.038 55.803 0.169 0.000 0.768 41 Q CB 1.779 30.630 28.738 0.189 0.000 1.479 41 Q HN -0.038 nan 8.270 nan 0.000 0.419 42 S N 0.170 115.978 115.700 0.180 0.000 2.568 42 S HA 0.942 5.411 4.470 -0.001 0.000 0.302 42 S C -1.413 173.310 174.600 0.204 0.000 1.082 42 S CA -0.399 57.820 58.200 0.032 0.000 1.009 42 S CB 0.642 63.815 63.200 -0.045 0.000 1.069 42 S HN 0.525 nan 8.310 nan 0.000 0.500 43 F N 0.689 120.621 119.950 -0.030 0.000 3.169 43 F HA 0.695 5.222 4.527 -0.001 0.000 0.325 43 F C -1.987 173.809 175.800 -0.006 0.000 1.175 43 F CA -1.339 56.644 58.000 -0.029 0.000 0.887 43 F CB 0.594 39.557 39.000 -0.062 0.000 1.457 43 F HN 0.388 nan 8.300 nan 0.000 0.496 44 L N 1.075 122.423 121.223 0.208 0.000 2.354 44 L HA 0.923 5.263 4.340 -0.001 0.000 0.264 44 L C -0.818 176.184 176.870 0.221 0.000 1.008 44 L CA -1.318 53.589 54.840 0.112 0.000 0.819 44 L CB 2.042 44.165 42.059 0.107 0.000 1.339 44 L HN 0.995 nan 8.230 nan 0.000 0.420 45 A N 0.535 123.456 122.820 0.168 0.000 2.355 45 A HA 0.798 5.118 4.320 -0.001 0.000 0.317 45 A C -0.651 177.043 177.584 0.184 0.000 1.094 45 A CA -0.435 51.745 52.037 0.238 0.000 0.764 45 A CB 1.521 20.692 19.000 0.285 0.000 1.230 45 A HN 0.596 nan 8.150 nan 0.000 0.448 46 T N 1.713 116.405 114.554 0.230 0.000 2.771 46 T HA 0.398 4.747 4.350 -0.001 0.000 0.281 46 T C -0.367 174.484 174.700 0.251 0.000 0.982 46 T CA -0.126 62.094 62.100 0.200 0.000 0.978 46 T CB 0.307 69.290 68.868 0.192 0.000 0.930 46 T HN 0.665 nan 8.240 nan 0.000 0.447 47 c N 4.219 122.924 118.600 0.175 0.000 2.325 47 c HA 0.637 5.207 4.570 -0.001 0.000 0.347 47 c C 0.316 174.520 174.090 0.190 0.000 1.263 47 c CA -0.888 55.541 56.329 0.167 0.000 1.806 47 c CB -0.944 41.621 42.510 0.091 0.000 2.405 47 c HN 0.660 nan 8.230 nan 0.000 0.537 48 V N 4.534 124.618 119.914 0.284 0.000 2.482 48 V HA 0.397 4.517 4.120 -0.001 0.000 0.295 48 V C -0.403 175.839 176.094 0.246 0.000 1.026 48 V CA -0.604 61.851 62.300 0.258 0.000 0.856 48 V CB 1.367 33.365 31.823 0.293 0.000 1.001 48 V HN 0.914 nan 8.190 nan 0.000 0.424 49 N N 4.057 122.843 118.700 0.142 0.000 2.650 49 N HA -0.209 4.530 4.740 -0.001 0.000 0.272 49 N C 1.243 176.822 175.510 0.115 0.000 1.058 49 N CA 1.637 54.755 53.050 0.113 0.000 0.765 49 N CB -0.923 37.630 38.487 0.110 0.000 0.902 49 N HN 1.604 nan 8.380 nan 0.000 0.551 50 G N -2.833 106.016 108.800 0.082 0.000 2.184 50 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 50 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 50 G C -0.010 174.904 174.900 0.024 0.000 0.975 50 G CA 0.468 45.600 45.100 0.054 0.000 0.642 50 G HN 0.635 nan 8.290 nan 0.000 0.536 51 V N 0.500 120.415 119.914 0.002 0.000 2.588 51 V HA 0.524 4.644 4.120 -0.001 0.000 0.304 51 V C 0.298 176.241 176.094 -0.251 0.000 1.042 51 V CA -0.697 61.476 62.300 -0.213 0.000 0.877 51 V CB 1.979 33.485 31.823 -0.529 0.000 0.996 51 V HN 0.382 nan 8.190 nan 0.000 0.425 52 c N 4.432 122.934 118.600 -0.162 0.000 2.265 52 c HA 0.501 5.071 4.570 -0.001 0.000 0.332 52 c C -0.296 173.798 174.090 0.006 0.000 1.248 52 c CA -0.979 55.368 56.329 0.029 0.000 1.727 52 c CB -0.692 41.912 42.510 0.157 0.000 2.348 52 c HN 0.856 nan 8.230 nan 0.000 0.519 53 W N 2.053 123.455 121.300 0.169 0.000 2.496 53 W HA 0.635 5.294 4.660 -0.001 0.000 0.327 53 W C 0.621 177.217 176.519 0.128 0.000 1.086 53 W CA -0.078 57.327 57.345 0.101 0.000 1.222 53 W CB 1.368 30.863 29.460 0.060 0.000 1.304 53 W HN 0.606 nan 8.180 nan 0.000 0.547 54 T N 0.318 115.059 114.554 0.312 0.000 2.647 54 T HA 0.539 4.889 4.350 -0.001 0.000 0.295 54 T C -1.151 173.598 174.700 0.081 0.000 1.126 54 T CA -0.684 61.556 62.100 0.232 0.000 1.040 54 T CB 0.512 69.605 68.868 0.375 0.000 1.472 54 T HN 0.358 nan 8.240 nan 0.000 0.500 55 V N 1.632 121.505 119.914 -0.069 0.000 2.567 55 V HA 0.497 4.616 4.120 -0.001 0.000 0.289 55 V C 0.969 176.897 176.094 -0.276 0.000 1.049 55 V CA -0.483 61.707 62.300 -0.183 0.000 0.969 55 V CB 0.759 32.337 31.823 -0.408 0.000 0.995 55 V HN 0.925 nan 8.190 nan 0.000 0.471 56 Y N 3.724 123.910 120.300 -0.190 0.000 2.274 56 Y HA -0.202 4.347 4.550 -0.001 0.000 0.290 56 Y C 2.562 178.353 175.900 -0.182 0.000 1.145 56 Y CA 2.458 60.462 58.100 -0.160 0.000 1.203 56 Y CB -0.192 38.227 38.460 -0.068 0.000 0.984 56 Y HN 0.935 nan 8.280 nan 0.000 0.533 57 H N -2.568 116.445 119.070 -0.094 0.000 2.521 57 H HA 0.056 4.612 4.556 -0.001 0.000 0.286 57 H C 1.958 177.087 175.328 -0.332 0.000 1.034 57 H CA 1.096 57.054 56.048 -0.149 0.000 1.278 57 H CB -0.465 29.246 29.762 -0.086 0.000 1.386 57 H HN 0.438 nan 8.280 nan 0.000 0.567 58 G N 0.564 108.821 108.800 -0.905 0.000 2.524 58 G HA2 0.098 4.057 3.960 -0.001 0.000 0.210 58 G HA3 0.098 4.057 3.960 -0.001 0.000 0.210 58 G C 1.825 176.092 174.900 -1.054 0.000 1.187 58 G CA 0.658 44.947 45.100 -1.351 0.000 0.825 58 G HN 0.531 nan 8.290 nan 0.000 0.558 59 A N -0.110 122.234 122.820 -0.793 0.000 2.081 59 A HA 0.495 4.815 4.320 -0.001 0.000 0.214 59 A C 1.906 179.300 177.584 -0.317 0.000 1.158 59 A CA 1.461 53.363 52.037 -0.225 0.000 0.724 59 A CB -0.790 18.247 19.000 0.062 0.000 0.826 59 A HN 1.693 nan 8.150 nan 0.000 0.463 60 G N -0.061 108.301 108.800 -0.730 0.000 2.574 60 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.282 60 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.282 60 G C 0.872 175.331 174.900 -0.734 0.000 1.257 60 G CA 1.231 45.692 45.100 -1.066 0.000 0.956 60 G HN 1.535 nan 8.290 nan 0.000 0.560 61 S N -0.056 115.487 115.700 -0.262 0.000 2.614 61 S HA 0.368 4.838 4.470 -0.001 0.000 0.230 61 S C 0.725 175.351 174.600 0.044 0.000 0.952 61 S CA 0.733 58.935 58.200 0.003 0.000 0.949 61 S CB 0.167 63.436 63.200 0.115 0.000 0.786 61 S HN 0.709 nan 8.310 nan 0.000 0.478 62 K N 2.686 123.121 120.400 0.059 0.000 2.276 62 K HA 0.226 4.546 4.320 -0.001 0.000 0.259 62 K C 0.714 177.509 176.600 0.325 0.000 1.001 62 K CA 0.102 56.482 56.287 0.156 0.000 0.927 62 K CB 0.354 32.944 32.500 0.151 0.000 0.969 62 K HN 0.461 nan 8.250 nan 0.000 0.490 63 T N -0.620 114.071 114.554 0.229 0.000 2.828 63 T HA 0.271 4.621 4.350 -0.001 0.000 0.290 63 T C -0.204 174.522 174.700 0.045 0.000 1.019 63 T CA -0.902 61.334 62.100 0.228 0.000 1.031 63 T CB 0.600 69.513 68.868 0.074 0.000 1.001 63 T HN 0.310 nan 8.240 nan 0.000 0.531 64 L N 1.706 122.720 121.223 -0.349 0.000 2.296 64 L HA 0.684 5.023 4.340 -0.001 0.000 0.286 64 L C 0.276 176.910 176.870 -0.393 0.000 1.023 64 L CA -0.650 53.753 54.840 -0.730 0.000 0.812 64 L CB 0.626 41.703 42.059 -1.636 0.000 1.223 64 L HN 1.011 nan 8.230 nan 0.000 0.421 65 A N 3.654 126.303 122.820 -0.285 0.000 2.546 65 A HA 0.554 4.873 4.320 -0.001 0.000 0.243 65 A C 0.442 177.911 177.584 -0.191 0.000 1.063 65 A CA 0.674 52.598 52.037 -0.188 0.000 0.757 65 A CB -0.581 18.331 19.000 -0.147 0.000 0.991 65 A HN 1.016 nan 8.150 nan 0.000 0.503 66 G N 1.209 109.926 108.800 -0.138 0.000 2.725 66 G HA2 0.641 4.601 3.960 -0.001 0.000 0.288 66 G HA3 0.641 4.601 3.960 -0.001 0.000 0.288 66 G C -2.189 172.662 174.900 -0.082 0.000 1.399 66 G CA -0.714 44.314 45.100 -0.119 0.000 0.859 66 G HN 0.333 nan 8.290 nan 0.000 0.479 67 P HA 0.011 nan 4.420 nan 0.000 0.221 67 P C 0.798 178.073 177.300 -0.042 0.000 1.150 67 P CA 0.988 64.057 63.100 -0.052 0.000 0.800 67 P CB 0.443 32.115 31.700 -0.046 0.000 0.787 68 K N -0.213 120.161 120.400 -0.042 0.000 2.437 68 K HA 0.383 4.702 4.320 -0.001 0.000 0.205 68 K C 0.830 177.409 176.600 -0.035 0.000 1.026 68 K CA 0.200 56.467 56.287 -0.034 0.000 1.153 68 K CB 0.382 32.865 32.500 -0.028 0.000 0.863 68 K HN 0.155 nan 8.250 nan 0.000 0.502 69 G N 1.983 110.757 108.800 -0.044 0.000 2.549 69 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.404 69 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.404 69 G C -2.961 171.906 174.900 -0.055 0.000 1.292 69 G CA -1.332 43.741 45.100 -0.044 0.000 0.935 69 G HN -0.107 nan 8.290 nan 0.000 0.512 70 P HA 0.331 nan 4.420 nan 0.000 0.261 70 P C 0.061 177.339 177.300 -0.037 0.000 1.183 70 P CA 0.251 63.321 63.100 -0.050 0.000 0.761 70 P CB 0.246 31.933 31.700 -0.021 0.000 0.785 71 I N 2.754 123.285 120.570 -0.064 0.000 2.315 71 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 71 I C 0.802 177.002 176.117 0.137 0.000 1.006 71 I CA -0.238 61.059 61.300 -0.006 0.000 1.265 71 I CB 0.907 38.863 38.000 -0.074 0.000 1.387 71 I HN 0.186 nan 8.210 nan 0.000 0.475 72 T N 5.851 120.484 114.554 0.132 0.000 2.907 72 T HA 0.130 4.479 4.350 -0.001 0.000 0.298 72 T C 0.127 174.948 174.700 0.201 0.000 1.017 72 T CA -0.484 61.706 62.100 0.151 0.000 1.118 72 T CB 0.542 69.442 68.868 0.054 0.000 0.948 72 T HN 0.501 nan 8.240 nan 0.000 0.531 73 Q N 1.918 121.790 119.800 0.119 0.000 2.349 73 Q HA 0.100 4.439 4.340 -0.001 0.000 0.287 73 Q C 1.117 177.012 176.000 -0.175 0.000 1.044 73 Q CA 0.064 55.769 55.803 -0.164 0.000 0.918 73 Q CB 0.538 29.091 28.738 -0.307 0.000 1.242 73 Q HN 0.661 nan 8.270 nan 0.000 0.405 74 M N 2.012 121.436 119.600 -0.294 0.000 2.534 74 M HA 0.076 4.555 4.480 -0.001 0.000 0.263 74 M C -0.902 174.916 176.300 -0.803 0.000 1.152 74 M CA 0.840 55.825 55.300 -0.526 0.000 1.145 74 M CB 0.776 33.015 32.600 -0.602 0.000 1.333 74 M HN 0.571 nan 8.290 nan 0.000 0.477 75 Y N -0.675 119.532 120.300 -0.155 0.000 2.457 75 Y HA 0.458 5.007 4.550 -0.001 0.000 0.343 75 Y C -0.846 175.023 175.900 -0.052 0.000 0.994 75 Y CA -1.042 57.030 58.100 -0.046 0.000 1.031 75 Y CB 2.130 40.634 38.460 0.074 0.000 1.246 75 Y HN -0.217 nan 8.280 nan 0.000 0.449 76 T N 2.554 117.191 114.554 0.138 0.000 3.066 76 T HA 0.249 4.599 4.350 -0.001 0.000 0.318 76 T C -1.100 173.632 174.700 0.053 0.000 0.979 76 T CA -0.906 61.243 62.100 0.081 0.000 1.025 76 T CB 0.416 69.313 68.868 0.048 0.000 1.002 76 T HN 0.683 nan 8.240 nan 0.000 0.453 77 N N 3.124 121.847 118.700 0.038 0.000 2.664 77 N HA 0.327 5.066 4.740 -0.001 0.000 0.257 77 N C 0.992 176.431 175.510 -0.119 0.000 1.108 77 N CA -0.382 52.653 53.050 -0.025 0.000 0.822 77 N CB 0.843 39.343 38.487 0.021 0.000 1.199 77 N HN 0.205 nan 8.380 nan 0.000 0.529 78 V N 2.012 121.759 119.914 -0.278 0.000 2.407 78 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 78 V C 1.464 177.418 176.094 -0.234 0.000 1.055 78 V CA 1.495 63.504 62.300 -0.486 0.000 1.049 78 V CB -0.251 31.196 31.823 -0.626 0.000 0.662 78 V HN 0.664 nan 8.190 nan 0.000 0.455 79 D N -0.600 119.709 120.400 -0.151 0.000 2.219 79 D HA -0.116 4.524 4.640 -0.001 0.000 0.205 79 D C 2.153 178.413 176.300 -0.066 0.000 0.970 79 D CA 0.871 54.814 54.000 -0.095 0.000 0.851 79 D CB -0.089 40.666 40.800 -0.076 0.000 0.943 79 D HN 0.347 nan 8.370 nan 0.000 0.488 80 Q N 0.289 120.054 119.800 -0.057 0.000 2.319 80 Q HA -0.002 4.337 4.340 -0.001 0.000 0.202 80 Q C -0.257 175.740 176.000 -0.005 0.000 0.896 80 Q CA 0.103 55.884 55.803 -0.037 0.000 0.942 80 Q CB 0.454 29.167 28.738 -0.043 0.000 1.083 80 Q HN 0.137 nan 8.270 nan 0.000 0.510 81 D N -0.220 120.185 120.400 0.009 0.000 2.800 81 D HA -0.202 4.438 4.640 -0.001 0.000 0.232 81 D C -1.258 175.104 176.300 0.102 0.000 1.137 81 D CA 0.318 54.372 54.000 0.091 0.000 0.718 81 D CB -1.091 39.780 40.800 0.118 0.000 1.084 81 D HN 0.184 nan 8.370 nan 0.000 0.432 82 L N 0.093 121.371 121.223 0.090 0.000 2.385 82 L HA 0.759 5.098 4.340 -0.001 0.000 0.273 82 L C -0.772 176.196 176.870 0.163 0.000 0.990 82 L CA -0.798 54.113 54.840 0.117 0.000 0.821 82 L CB 2.048 44.151 42.059 0.072 0.000 1.279 82 L HN 0.061 nan 8.230 nan 0.000 0.412 83 V N 1.138 121.135 119.914 0.138 0.000 3.007 83 V HA 1.080 5.199 4.120 -0.001 0.000 0.311 83 V C -0.416 175.636 176.094 -0.070 0.000 1.120 83 V CA -0.017 62.278 62.300 -0.008 0.000 0.980 83 V CB 1.593 33.250 31.823 -0.277 0.000 1.033 83 V HN 1.013 nan 8.190 nan 0.000 0.429 84 G N 2.256 110.873 108.800 -0.306 0.000 2.719 84 G HA2 0.613 4.572 3.960 -0.001 0.000 0.298 84 G HA3 0.613 4.572 3.960 -0.001 0.000 0.298 84 G C -1.387 173.200 174.900 -0.521 0.000 1.433 84 G CA -0.576 44.165 45.100 -0.599 0.000 1.034 84 G HN 0.737 nan 8.290 nan 0.000 0.517 85 W N 1.733 122.895 121.300 -0.230 0.000 2.570 85 W HA 0.379 5.039 4.660 -0.001 0.000 0.337 85 W C -2.058 174.342 176.519 -0.199 0.000 1.067 85 W CA -2.319 54.922 57.345 -0.172 0.000 1.229 85 W CB 1.953 31.351 29.460 -0.103 0.000 1.355 85 W HN 0.296 nan 8.180 nan 0.000 0.555 86 P HA 0.029 nan 4.420 nan 0.000 0.261 86 P C -0.153 177.165 177.300 0.030 0.000 1.183 86 P CA 0.365 63.474 63.100 0.015 0.000 0.761 86 P CB 0.297 31.999 31.700 0.002 0.000 0.785 87 A N 6.812 129.637 122.820 0.007 0.000 2.522 87 A HA 0.305 4.625 4.320 -0.001 0.000 0.256 87 A C -1.524 176.056 177.584 -0.008 0.000 1.086 87 A CA -0.919 51.122 52.037 0.007 0.000 0.763 87 A CB -1.151 17.856 19.000 0.012 0.000 1.024 87 A HN 0.444 nan 8.150 nan 0.000 0.502 88 P HA 0.248 nan 4.420 nan 0.000 0.272 88 P C -2.734 174.548 177.300 -0.030 0.000 1.223 88 P CA -1.357 61.717 63.100 -0.043 0.000 0.784 88 P CB -0.453 31.202 31.700 -0.076 0.000 0.923 89 P HA 0.118 nan 4.420 nan 0.000 0.262 89 P C 0.978 178.265 177.300 -0.021 0.000 1.199 89 P CA 1.222 64.310 63.100 -0.020 0.000 0.763 89 P CB -0.264 31.424 31.700 -0.020 0.000 0.790 90 G N 2.399 111.191 108.800 -0.014 0.000 2.253 90 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.209 90 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.209 90 G C 0.371 175.264 174.900 -0.012 0.000 0.997 90 G CA -0.124 44.968 45.100 -0.013 0.000 0.640 90 G HN 0.812 nan 8.290 nan 0.000 0.496 91 A N 1.280 124.093 122.820 -0.012 0.000 2.520 91 A HA 0.592 4.912 4.320 -0.001 0.000 0.245 91 A C 0.792 178.378 177.584 0.004 0.000 1.072 91 A CA 0.209 52.242 52.037 -0.007 0.000 0.761 91 A CB 0.053 19.051 19.000 -0.003 0.000 1.004 91 A HN 0.497 nan 8.150 nan 0.000 0.499 92 R N 2.520 123.022 120.500 0.003 0.000 2.316 92 R HA 0.244 4.583 4.340 -0.001 0.000 0.314 92 R C 0.010 176.325 176.300 0.025 0.000 1.069 92 R CA 0.000 56.106 56.100 0.009 0.000 0.959 92 R CB 0.799 31.099 30.300 -0.000 0.000 0.987 92 R HN 0.625 nan 8.270 nan 0.000 0.446 93 S N 3.706 119.425 115.700 0.031 0.000 2.537 93 S HA 0.347 4.816 4.470 -0.001 0.000 0.275 93 S C 0.218 174.847 174.600 0.048 0.000 1.272 93 S CA -0.580 57.648 58.200 0.048 0.000 1.050 93 S CB 0.539 63.767 63.200 0.047 0.000 0.961 93 S HN 0.396 nan 8.310 nan 0.000 0.496 94 M N 2.716 122.355 119.600 0.064 0.000 2.471 94 M HA 0.328 4.807 4.480 -0.001 0.000 0.309 94 M C -0.069 176.252 176.300 0.035 0.000 1.186 94 M CA -0.525 54.810 55.300 0.058 0.000 1.008 94 M CB 1.408 34.052 32.600 0.074 0.000 1.551 94 M HN 0.441 nan 8.290 nan 0.000 0.477 95 T N 2.785 117.337 114.554 -0.003 0.000 2.767 95 T HA 0.423 4.773 4.350 -0.001 0.000 0.284 95 T C -2.454 172.184 174.700 -0.104 0.000 0.973 95 T CA -1.251 60.781 62.100 -0.114 0.000 0.996 95 T CB 0.855 69.526 68.868 -0.329 0.000 0.927 95 T HN 0.378 nan 8.240 nan 0.000 0.456 96 P HA 0.183 nan 4.420 nan 0.000 0.271 96 P C -0.270 177.011 177.300 -0.031 0.000 1.216 96 P CA -0.505 62.576 63.100 -0.031 0.000 0.776 96 P CB 0.503 32.184 31.700 -0.032 0.000 0.881 97 C N 3.452 122.783 119.300 0.051 0.000 2.350 97 C HA 0.550 5.009 4.460 -0.001 0.000 0.348 97 C C 1.095 176.117 174.990 0.053 0.000 1.260 97 C CA 0.288 59.367 59.018 0.101 0.000 1.966 97 C CB -0.455 27.366 27.740 0.136 0.000 2.380 97 C HN 0.740 nan 8.230 nan 0.000 0.535 98 T N 1.322 115.907 114.554 0.052 0.000 3.604 98 T HA 0.152 4.502 4.350 -0.001 0.000 0.305 98 T C 0.697 175.419 174.700 0.036 0.000 0.978 98 T CA 0.218 62.337 62.100 0.032 0.000 0.999 98 T CB -0.981 67.895 68.868 0.013 0.000 1.204 98 T HN 0.943 nan 8.240 nan 0.000 0.476 99 C N -0.176 119.153 119.300 0.048 0.000 2.810 99 C HA 0.806 5.266 4.460 -0.001 0.000 0.283 99 C C 1.887 176.895 174.990 0.030 0.000 1.408 99 C CA 0.572 59.613 59.018 0.039 0.000 1.727 99 C CB -0.695 27.073 27.740 0.047 0.000 2.089 99 C HN 1.028 nan 8.230 nan 0.000 0.608 100 G N 0.849 109.669 108.800 0.032 0.000 2.334 100 G HA2 0.130 4.090 3.960 -0.001 0.000 0.222 100 G HA3 0.130 4.090 3.960 -0.001 0.000 0.222 100 G C -0.208 174.704 174.900 0.020 0.000 1.077 100 G CA 0.289 45.405 45.100 0.026 0.000 0.861 100 G HN 0.763 nan 8.290 nan 0.000 0.508 101 S N 0.258 115.969 115.700 0.018 0.000 2.548 101 S HA 0.556 5.026 4.470 -0.001 0.000 0.277 101 S C 1.611 176.209 174.600 -0.003 0.000 1.315 101 S CA 0.729 58.931 58.200 0.005 0.000 1.050 101 S CB 0.974 64.175 63.200 0.002 0.000 0.918 101 S HN 1.315 nan 8.310 nan 0.000 0.497 102 S N 2.412 118.103 115.700 -0.015 0.000 2.539 102 S HA 0.235 4.705 4.470 -0.001 0.000 0.221 102 S C -0.412 174.150 174.600 -0.064 0.000 0.987 102 S CA -0.473 57.714 58.200 -0.022 0.000 0.929 102 S CB 0.059 63.253 63.200 -0.010 0.000 0.832 102 S HN 0.662 nan 8.310 nan 0.000 0.492 103 D N 2.446 122.795 120.400 -0.085 0.000 2.380 103 D HA 0.459 5.099 4.640 -0.001 0.000 0.230 103 D C -0.359 175.787 176.300 -0.257 0.000 1.154 103 D CA 0.002 53.903 54.000 -0.165 0.000 0.859 103 D CB 1.226 41.947 40.800 -0.133 0.000 1.045 103 D HN 0.349 nan 8.370 nan 0.000 0.495 104 L N 1.692 122.707 121.223 -0.347 0.000 2.304 104 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 104 L C -0.835 175.682 176.870 -0.588 0.000 1.010 104 L CA -1.097 53.546 54.840 -0.329 0.000 0.813 104 L CB 1.241 43.160 42.059 -0.233 0.000 1.315 104 L HN 0.236 nan 8.230 nan 0.000 0.445 105 Y N 0.967 121.211 120.300 -0.092 0.000 2.406 105 Y HA 0.463 5.013 4.550 -0.001 0.000 0.340 105 Y C -0.593 175.249 175.900 -0.097 0.000 0.975 105 Y CA -0.655 57.401 58.100 -0.074 0.000 1.056 105 Y CB 2.073 40.504 38.460 -0.050 0.000 1.210 105 Y HN 0.240 nan 8.280 nan 0.000 0.448 106 L N 4.188 125.426 121.223 0.024 0.000 2.282 106 L HA 0.701 5.040 4.340 -0.001 0.000 0.288 106 L C -1.116 175.771 176.870 0.029 0.000 1.033 106 L CA -0.575 54.242 54.840 -0.039 0.000 0.807 106 L CB 1.044 43.005 42.059 -0.162 0.000 1.209 106 L HN 0.442 nan 8.230 nan 0.000 0.423 107 V N 4.559 124.492 119.914 0.032 0.000 2.406 107 V HA 0.449 4.569 4.120 -0.001 0.000 0.272 107 V C 0.681 176.804 176.094 0.048 0.000 1.043 107 V CA -0.136 62.192 62.300 0.047 0.000 0.915 107 V CB 0.991 32.834 31.823 0.033 0.000 0.988 107 V HN 0.958 nan 8.190 nan 0.000 0.466 108 T N 2.254 116.843 114.554 0.059 0.000 2.897 108 T HA 0.362 4.711 4.350 -0.001 0.000 0.278 108 T C 1.167 175.845 174.700 -0.037 0.000 0.981 108 T CA -0.617 61.500 62.100 0.030 0.000 0.973 108 T CB 1.047 69.945 68.868 0.050 0.000 1.092 108 T HN 0.711 nan 8.240 nan 0.000 0.543 109 R N -0.160 120.233 120.500 -0.177 0.000 2.237 109 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 109 R C 1.132 177.276 176.300 -0.260 0.000 1.080 109 R CA 1.004 56.965 56.100 -0.232 0.000 0.995 109 R CB -0.669 29.451 30.300 -0.300 0.000 0.875 109 R HN 0.718 nan 8.270 nan 0.000 0.462 110 H N 0.805 119.853 119.070 -0.036 0.000 2.547 110 H HA 0.249 4.805 4.556 -0.001 0.000 0.266 110 H C 0.989 176.341 175.328 0.039 0.000 0.988 110 H CA 0.550 56.599 56.048 0.002 0.000 1.147 110 H CB 0.433 30.201 29.762 0.010 0.000 1.365 110 H HN 0.417 nan 8.280 nan 0.000 0.589 111 A N 1.333 124.213 122.820 0.100 0.000 2.832 111 A HA -0.208 4.112 4.320 -0.001 0.000 0.280 111 A C -0.301 177.359 177.584 0.127 0.000 1.464 111 A CA 0.851 52.941 52.037 0.088 0.000 0.804 111 A CB -1.734 17.316 19.000 0.083 0.000 1.020 111 A HN 0.359 nan 8.150 nan 0.000 0.563 112 D N -0.871 119.635 120.400 0.177 0.000 2.283 112 D HA 0.517 5.157 4.640 -0.001 0.000 0.248 112 D C 0.097 176.482 176.300 0.141 0.000 1.072 112 D CA 0.046 54.154 54.000 0.180 0.000 0.929 112 D CB 1.517 42.489 40.800 0.287 0.000 1.182 112 D HN 0.269 nan 8.370 nan 0.000 0.433 113 V N 3.131 123.117 119.914 0.121 0.000 2.325 113 V HA 0.227 4.346 4.120 -0.001 0.000 0.280 113 V C -0.222 175.969 176.094 0.162 0.000 1.016 113 V CA -0.767 61.603 62.300 0.117 0.000 0.818 113 V CB 1.087 32.942 31.823 0.053 0.000 1.019 113 V HN 0.326 nan 8.190 nan 0.000 0.434 114 I N 6.750 127.409 120.570 0.148 0.000 2.359 114 I HA 0.468 4.637 4.170 -0.001 0.000 0.294 114 I C -2.407 173.746 176.117 0.060 0.000 0.987 114 I CA -3.084 58.276 61.300 0.100 0.000 1.225 114 I CB 1.763 39.809 38.000 0.076 0.000 1.366 114 I HN 0.336 nan 8.210 nan 0.000 0.466 115 P HA 0.243 nan 4.420 nan 0.000 0.276 115 P C -0.672 176.535 177.300 -0.156 0.000 1.235 115 P CA -0.088 62.922 63.100 -0.148 0.000 0.772 115 P CB 0.857 32.494 31.700 -0.106 0.000 0.871 116 V N 4.587 124.363 119.914 -0.231 0.000 2.709 116 V HA 0.424 4.543 4.120 -0.001 0.000 0.308 116 V C 0.143 176.142 176.094 -0.157 0.000 1.062 116 V CA -0.731 61.474 62.300 -0.159 0.000 0.901 116 V CB 2.381 34.112 31.823 -0.154 0.000 1.003 116 V HN 0.434 nan 8.190 nan 0.000 0.425 117 R N 3.622 124.068 120.500 -0.090 0.000 2.229 117 R HA 0.415 4.755 4.340 -0.001 0.000 0.332 117 R C -0.018 176.274 176.300 -0.014 0.000 0.989 117 R CA -0.687 55.374 56.100 -0.065 0.000 0.842 117 R CB 0.916 31.188 30.300 -0.047 0.000 1.119 117 R HN 0.730 nan 8.270 nan 0.000 0.456 118 R N 2.921 123.420 120.500 -0.003 0.000 2.522 118 R HA 0.015 4.354 4.340 -0.001 0.000 0.284 118 R C 0.396 176.730 176.300 0.056 0.000 1.032 118 R CA 0.241 56.383 56.100 0.070 0.000 1.049 118 R CB 0.609 30.957 30.300 0.080 0.000 0.956 118 R HN 0.512 nan 8.270 nan 0.000 0.422 119 R N 2.099 122.642 120.500 0.073 0.000 2.487 119 R HA 0.275 4.614 4.340 -0.001 0.000 0.272 119 R C 0.216 176.532 176.300 0.025 0.000 0.928 119 R CA 0.353 56.476 56.100 0.037 0.000 1.077 119 R CB 1.611 31.929 30.300 0.030 0.000 1.265 119 R HN 0.826 nan 8.270 nan 0.000 0.537 120 G N -0.486 108.335 108.800 0.035 0.000 2.489 120 G HA2 0.110 4.070 3.960 -0.001 0.000 0.305 120 G HA3 0.110 4.070 3.960 -0.001 0.000 0.305 120 G C -0.503 174.390 174.900 -0.012 0.000 1.311 120 G CA -0.485 44.614 45.100 -0.003 0.000 0.813 120 G HN -0.203 nan 8.290 nan 0.000 0.480 121 D N -0.001 120.363 120.400 -0.059 0.000 2.133 121 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 121 D C 2.165 178.293 176.300 -0.287 0.000 0.997 121 D CA 2.275 56.223 54.000 -0.087 0.000 0.840 121 D CB 0.057 40.801 40.800 -0.093 0.000 0.947 121 D HN 0.504 nan 8.370 nan 0.000 0.452 122 S N -1.212 114.198 115.700 -0.483 0.000 2.952 122 S HA 0.284 4.753 4.470 -0.001 0.000 0.251 122 S C 0.345 174.374 174.600 -0.951 0.000 1.021 122 S CA -0.714 56.835 58.200 -1.085 0.000 1.067 122 S CB 1.152 63.995 63.200 -0.595 0.000 1.002 122 S HN -0.101 nan 8.310 nan 0.000 0.574 123 R N 0.695 120.950 120.500 -0.407 0.000 2.686 123 R HA 0.805 5.145 4.340 -0.001 0.000 0.283 123 R C -0.480 175.949 176.300 0.215 0.000 0.978 123 R CA -0.264 55.818 56.100 -0.031 0.000 0.897 123 R CB 1.793 32.076 30.300 -0.029 0.000 1.192 123 R HN 0.355 nan 8.270 nan 0.000 0.457 124 G N 0.242 109.183 108.800 0.236 0.000 2.753 124 G HA2 0.372 4.331 3.960 -0.001 0.000 0.297 124 G HA3 0.372 4.331 3.960 -0.001 0.000 0.297 124 G C -0.997 173.954 174.900 0.084 0.000 1.430 124 G CA -0.480 44.721 45.100 0.170 0.000 1.040 124 G HN 0.494 nan 8.290 nan 0.000 0.530 125 S N 1.262 116.984 115.700 0.037 0.000 2.554 125 S HA 0.657 5.126 4.470 -0.001 0.000 0.278 125 S C 0.109 174.704 174.600 -0.008 0.000 1.242 125 S CA -0.775 57.435 58.200 0.017 0.000 1.051 125 S CB 1.455 64.660 63.200 0.009 0.000 0.986 125 S HN 0.553 nan 8.310 nan 0.000 0.502 126 L N 3.048 124.266 121.223 -0.007 0.000 2.360 126 L HA 0.193 4.533 4.340 -0.001 0.000 0.276 126 L C 0.934 177.789 176.870 -0.026 0.000 1.121 126 L CA -0.664 54.162 54.840 -0.023 0.000 0.845 126 L CB 0.361 42.413 42.059 -0.011 0.000 1.143 126 L HN 0.697 nan 8.230 nan 0.000 0.452 127 L N 1.938 123.137 121.223 -0.039 0.000 2.131 127 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 127 L C 0.814 177.667 176.870 -0.029 0.000 1.092 127 L CA 1.411 56.229 54.840 -0.036 0.000 0.759 127 L CB -0.172 41.859 42.059 -0.046 0.000 0.903 127 L HN 0.532 nan 8.230 nan 0.000 0.435 128 S N 0.110 115.792 115.700 -0.031 0.000 2.552 128 S HA 0.430 4.899 4.470 -0.001 0.000 0.314 128 S C -2.423 172.158 174.600 -0.032 0.000 1.099 128 S CA -1.215 56.965 58.200 -0.034 0.000 1.070 128 S CB 1.553 64.726 63.200 -0.046 0.000 0.998 128 S HN -0.071 nan 8.310 nan 0.000 0.474 129 P HA 0.203 nan 4.420 nan 0.000 0.267 129 P C -0.729 176.556 177.300 -0.025 0.000 1.200 129 P CA -0.343 62.752 63.100 -0.009 0.000 0.772 129 P CB 0.528 32.228 31.700 -0.000 0.000 0.855 130 R N 1.559 122.061 120.500 0.003 0.000 2.837 130 R HA 0.538 4.877 4.340 -0.001 0.000 0.271 130 R C -2.627 173.709 176.300 0.060 0.000 0.993 130 R CA -2.627 53.464 56.100 -0.015 0.000 0.931 130 R CB 0.061 30.361 30.300 -0.001 0.000 1.206 130 R HN 0.266 nan 8.270 nan 0.000 0.474 131 P HA -0.006 nan 4.420 nan 0.000 0.265 131 P C 1.092 178.501 177.300 0.182 0.000 1.193 131 P CA -0.070 63.096 63.100 0.110 0.000 0.765 131 P CB 0.549 32.312 31.700 0.104 0.000 0.823 132 V N 2.630 122.633 119.914 0.149 0.000 2.317 132 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 132 V C 2.343 178.546 176.094 0.181 0.000 1.065 132 V CA 2.803 65.201 62.300 0.164 0.000 1.049 132 V CB -1.525 30.368 31.823 0.116 0.000 0.651 132 V HN 0.743 nan 8.190 nan 0.000 0.450 133 S N -0.585 115.212 115.700 0.162 0.000 2.419 133 S HA -0.285 4.184 4.470 -0.001 0.000 0.233 133 S C 1.964 176.686 174.600 0.203 0.000 1.016 133 S CA 1.732 60.025 58.200 0.154 0.000 0.974 133 S CB -0.779 62.497 63.200 0.126 0.000 0.786 133 S HN 0.699 nan 8.310 nan 0.000 0.492 134 Y N 1.988 122.364 120.300 0.127 0.000 2.293 134 Y HA 0.194 4.744 4.550 -0.001 0.000 0.291 134 Y C 1.817 177.888 175.900 0.286 0.000 1.137 134 Y CA 1.158 59.352 58.100 0.157 0.000 1.202 134 Y CB -0.216 38.282 38.460 0.062 0.000 0.990 134 Y HN 0.241 nan 8.280 nan 0.000 0.537 135 L N 0.155 121.485 121.223 0.178 0.000 2.446 135 L HA 0.016 4.355 4.340 -0.001 0.000 0.219 135 L C 0.785 177.787 176.870 0.219 0.000 1.116 135 L CA 0.134 55.098 54.840 0.207 0.000 0.844 135 L CB -0.279 42.013 42.059 0.388 0.000 0.970 135 L HN -0.094 nan 8.230 nan 0.000 0.457 136 K N 0.866 121.359 120.400 0.155 0.000 2.451 136 K HA 0.255 4.575 4.320 -0.001 0.000 0.280 136 K C 0.919 177.564 176.600 0.075 0.000 1.020 136 K CA 1.004 57.359 56.287 0.114 0.000 1.008 136 K CB 0.431 32.991 32.500 0.101 0.000 0.917 136 K HN 0.207 nan 8.250 nan 0.000 0.478 137 G N 2.126 110.974 108.800 0.080 0.000 2.176 137 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.232 137 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.232 137 G C 0.653 175.588 174.900 0.058 0.000 0.986 137 G CA 0.398 45.535 45.100 0.061 0.000 0.643 137 G HN 0.536 nan 8.290 nan 0.000 0.522 138 S N 0.498 116.266 115.700 0.113 0.000 2.540 138 S HA 0.371 4.841 4.470 -0.001 0.000 0.218 138 S C 1.249 176.019 174.600 0.283 0.000 0.977 138 S CA 0.593 58.912 58.200 0.199 0.000 0.918 138 S CB 0.393 63.754 63.200 0.269 0.000 0.806 138 S HN 1.446 nan 8.310 nan 0.000 0.496 139 S N 1.106 116.838 115.700 0.053 0.000 2.558 139 S HA 0.417 4.886 4.470 -0.001 0.000 0.291 139 S C 1.397 176.064 174.600 0.113 0.000 1.306 139 S CA 0.396 58.542 58.200 -0.090 0.000 1.056 139 S CB 0.489 63.609 63.200 -0.133 0.000 0.836 139 S HN 0.758 nan 8.310 nan 0.000 0.504 140 G N 1.924 110.813 108.800 0.148 0.000 2.195 140 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.246 140 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.246 140 G C 0.489 175.521 174.900 0.220 0.000 0.984 140 G CA -0.062 45.158 45.100 0.200 0.000 0.633 140 G HN 1.473 nan 8.290 nan 0.000 0.525 141 G N 0.977 109.929 108.800 0.254 0.000 2.503 141 G HA2 0.598 4.558 3.960 -0.001 0.000 0.257 141 G HA3 0.598 4.558 3.960 -0.001 0.000 0.257 141 G C -1.859 173.143 174.900 0.171 0.000 1.214 141 G CA -0.364 44.856 45.100 0.201 0.000 0.839 141 G HN 0.300 nan 8.290 nan 0.000 0.559 142 P HA 0.261 nan 4.420 nan 0.000 0.279 142 P C -0.823 176.478 177.300 0.001 0.000 1.239 142 P CA -0.481 62.655 63.100 0.060 0.000 0.789 142 P CB 1.609 33.342 31.700 0.056 0.000 0.933 143 L N 3.616 124.791 121.223 -0.080 0.000 2.275 143 L HA 0.398 4.738 4.340 -0.001 0.000 0.288 143 L C 0.382 177.190 176.870 -0.103 0.000 1.046 143 L CA -0.121 54.614 54.840 -0.175 0.000 0.805 143 L CB 0.653 42.422 42.059 -0.483 0.000 1.193 143 L HN 0.227 nan 8.230 nan 0.000 0.426 144 L N 2.707 123.919 121.223 -0.018 0.000 2.342 144 L HA 0.635 4.974 4.340 -0.001 0.000 0.271 144 L C 0.022 176.946 176.870 0.090 0.000 1.008 144 L CA -0.901 53.969 54.840 0.050 0.000 0.818 144 L CB 1.948 44.057 42.059 0.084 0.000 1.296 144 L HN 0.737 nan 8.230 nan 0.000 0.427 145 C N -0.026 119.314 119.300 0.067 0.000 2.396 145 C HA 0.477 4.936 4.460 -0.001 0.000 0.359 145 C C -1.246 173.819 174.990 0.126 0.000 1.307 145 C CA -1.355 57.706 59.018 0.072 0.000 2.392 145 C CB 1.006 28.756 27.740 0.017 0.000 2.245 145 C HN 0.649 nan 8.230 nan 0.000 0.615 146 P HA -0.099 nan 4.420 nan 0.000 0.219 146 P C 1.629 178.913 177.300 -0.027 0.000 1.146 146 P CA 2.363 65.567 63.100 0.174 0.000 0.808 146 P CB -0.137 31.656 31.700 0.155 0.000 0.779 147 S N -2.140 113.491 115.700 -0.114 0.000 2.562 147 S HA 0.228 4.698 4.470 -0.001 0.000 0.221 147 S C 1.627 176.076 174.600 -0.252 0.000 0.975 147 S CA 0.580 58.642 58.200 -0.231 0.000 0.918 147 S CB -1.099 61.860 63.200 -0.402 0.000 0.772 147 S HN 0.276 nan 8.310 nan 0.000 0.531 148 G N 0.567 109.275 108.800 -0.153 0.000 2.144 148 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 148 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 148 G C -0.132 174.818 174.900 0.083 0.000 0.988 148 G CA -0.014 45.060 45.100 -0.044 0.000 0.659 148 G HN 0.740 nan 8.290 nan 0.000 0.522 149 H N -0.742 118.337 119.070 0.015 0.000 2.551 149 H HA 0.489 5.045 4.556 -0.001 0.000 0.358 149 H C 0.223 175.556 175.328 0.008 0.000 1.151 149 H CA -0.665 55.391 56.048 0.013 0.000 1.374 149 H CB 1.686 31.456 29.762 0.013 0.000 1.473 149 H HN 0.092 nan 8.280 nan 0.000 0.574 150 V N 3.041 123.038 119.914 0.138 0.000 2.465 150 V HA -0.019 4.100 4.120 -0.001 0.000 0.279 150 V C 1.148 177.258 176.094 0.027 0.000 1.045 150 V CA -0.119 62.216 62.300 0.058 0.000 0.938 150 V CB 1.291 33.142 31.823 0.047 0.000 0.986 150 V HN 0.757 nan 8.190 nan 0.000 0.467 151 V N 1.557 121.458 119.914 -0.022 0.000 3.621 151 V HA 0.784 4.904 4.120 -0.001 0.000 0.263 151 V C 0.649 176.745 176.094 0.004 0.000 1.272 151 V CA 0.975 63.263 62.300 -0.020 0.000 1.080 151 V CB 0.120 31.909 31.823 -0.056 0.000 0.816 151 V HN 1.059 nan 8.190 nan 0.000 0.451 152 G N 0.604 109.373 108.800 -0.051 0.000 2.349 152 G HA2 0.548 4.508 3.960 -0.001 0.000 0.294 152 G HA3 0.548 4.508 3.960 -0.001 0.000 0.294 152 G C -1.665 173.265 174.900 0.050 0.000 1.380 152 G CA -0.307 44.841 45.100 0.081 0.000 0.811 152 G HN 0.897 nan 8.290 nan 0.000 0.519 153 I N -2.635 118.033 120.570 0.163 0.000 2.689 153 I HA 0.784 4.953 4.170 -0.001 0.000 0.299 153 I C -0.741 175.571 176.117 0.326 0.000 1.059 153 I CA -1.254 60.159 61.300 0.189 0.000 1.055 153 I CB 2.285 40.384 38.000 0.164 0.000 1.243 153 I HN 0.381 nan 8.210 nan 0.000 0.425 154 F N 5.005 125.037 119.950 0.137 0.000 2.578 154 F HA 0.298 4.825 4.527 -0.001 0.000 0.381 154 F C 1.010 176.916 175.800 0.176 0.000 1.069 154 F CA -0.161 57.938 58.000 0.166 0.000 1.231 154 F CB 0.651 39.724 39.000 0.121 0.000 1.086 154 F HN 0.749 nan 8.300 nan 0.000 0.564 155 R N 3.611 124.201 120.500 0.149 0.000 2.243 155 R HA 0.608 4.947 4.340 -0.001 0.000 0.193 155 R C -0.780 175.394 176.300 -0.210 0.000 0.933 155 R CA 0.696 56.782 56.100 -0.023 0.000 1.105 155 R CB 0.407 30.756 30.300 0.081 0.000 1.169 155 R HN 0.659 nan 8.270 nan 0.000 0.599 156 A N 0.195 122.932 122.820 -0.138 0.000 2.612 156 A HA 0.743 5.063 4.320 -0.001 0.000 0.293 156 A C -1.716 175.986 177.584 0.196 0.000 1.075 156 A CA -0.469 51.510 52.037 -0.096 0.000 0.680 156 A CB 1.555 20.525 19.000 -0.051 0.000 1.279 156 A HN 0.284 nan 8.150 nan 0.000 0.411 157 A N 0.441 123.362 122.820 0.168 0.000 2.317 157 A HA 0.655 4.974 4.320 -0.001 0.000 0.327 157 A C -0.538 177.135 177.584 0.149 0.000 1.178 157 A CA -0.439 51.764 52.037 0.277 0.000 0.817 157 A CB 0.758 19.926 19.000 0.279 0.000 1.189 157 A HN 1.384 nan 8.150 nan 0.000 0.489 158 V N 2.353 122.351 119.914 0.139 0.000 2.385 158 V HA 0.434 4.553 4.120 -0.001 0.000 0.269 158 V C 0.206 176.344 176.094 0.075 0.000 1.043 158 V CA -0.236 62.115 62.300 0.084 0.000 0.906 158 V CB -0.264 31.601 31.823 0.070 0.000 0.995 158 V HN 1.175 nan 8.190 nan 0.000 0.467 159 C N 2.332 121.667 119.300 0.058 0.000 3.086 159 C HA 0.919 5.379 4.460 -0.001 0.000 0.311 159 C C -0.273 174.740 174.990 0.038 0.000 1.260 159 C CA -0.484 58.567 59.018 0.055 0.000 1.426 159 C CB 1.512 29.293 27.740 0.068 0.000 1.826 159 C HN 0.691 nan 8.230 nan 0.000 0.474 160 T N 1.986 116.561 114.554 0.035 0.000 2.881 160 T HA 0.622 4.972 4.350 -0.001 0.000 0.290 160 T C -0.228 174.488 174.700 0.027 0.000 1.000 160 T CA -0.600 61.516 62.100 0.026 0.000 0.978 160 T CB 1.073 69.954 68.868 0.021 0.000 0.997 160 T HN 0.944 nan 8.240 nan 0.000 0.443 161 R N 1.777 122.291 120.500 0.024 0.000 3.322 161 R HA -0.235 4.105 4.340 -0.001 0.000 0.253 161 R C 1.123 177.441 176.300 0.030 0.000 0.987 161 R CA 0.694 56.809 56.100 0.024 0.000 0.666 161 R CB -2.250 28.061 30.300 0.019 0.000 1.072 161 R HN 1.371 nan 8.270 nan 0.000 0.447 162 G N -1.752 107.071 108.800 0.037 0.000 2.179 162 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 162 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 162 G C 0.122 175.055 174.900 0.056 0.000 0.977 162 G CA 0.110 45.239 45.100 0.048 0.000 0.641 162 G HN 0.317 nan 8.290 nan 0.000 0.533 163 V N 0.679 120.623 119.914 0.049 0.000 2.448 163 V HA 0.809 4.929 4.120 -0.001 0.000 0.295 163 V C 0.497 176.627 176.094 0.059 0.000 1.025 163 V CA -0.373 61.958 62.300 0.051 0.000 0.859 163 V CB 1.692 33.535 31.823 0.033 0.000 0.988 163 V HN 1.111 nan 8.190 nan 0.000 0.431 164 A N 3.885 126.751 122.820 0.076 0.000 2.274 164 A HA 0.700 5.020 4.320 -0.001 0.000 0.309 164 A C 0.470 178.091 177.584 0.062 0.000 1.226 164 A CA -0.416 51.673 52.037 0.087 0.000 0.853 164 A CB 0.812 19.892 19.000 0.133 0.000 1.146 164 A HN 0.872 nan 8.150 nan 0.000 0.518 165 K N 0.705 121.137 120.400 0.054 0.000 2.367 165 K HA 0.489 4.809 4.320 -0.001 0.000 0.195 165 K C 0.321 176.943 176.600 0.037 0.000 1.060 165 K CA 1.104 57.412 56.287 0.035 0.000 1.022 165 K CB 0.921 33.438 32.500 0.027 0.000 0.894 165 K HN 0.867 nan 8.250 nan 0.000 0.540 166 A N -0.046 122.808 122.820 0.057 0.000 2.602 166 A HA 0.666 4.985 4.320 -0.001 0.000 0.290 166 A C -1.511 176.138 177.584 0.108 0.000 1.114 166 A CA -0.720 51.356 52.037 0.065 0.000 0.683 166 A CB 1.312 20.348 19.000 0.060 0.000 1.281 166 A HN -0.009 nan 8.150 nan 0.000 0.416 167 V N -1.038 118.955 119.914 0.133 0.000 2.789 167 V HA 0.739 4.859 4.120 -0.001 0.000 0.311 167 V C -0.909 175.361 176.094 0.293 0.000 1.073 167 V CA -0.649 61.796 62.300 0.241 0.000 0.921 167 V CB 1.919 33.797 31.823 0.092 0.000 1.009 167 V HN 0.922 nan 8.190 nan 0.000 0.426 168 D N 3.576 124.168 120.400 0.320 0.000 2.193 168 D HA 0.562 5.201 4.640 -0.001 0.000 0.244 168 D C -1.066 175.422 176.300 0.313 0.000 1.064 168 D CA -0.237 53.870 54.000 0.178 0.000 0.845 168 D CB 1.899 42.743 40.800 0.072 0.000 1.148 168 D HN 0.631 nan 8.370 nan 0.000 0.464 169 F N 1.127 121.156 119.950 0.132 0.000 2.620 169 F HA 0.583 5.109 4.527 -0.001 0.000 0.320 169 F C -0.963 174.870 175.800 0.055 0.000 1.069 169 F CA -1.331 56.749 58.000 0.133 0.000 0.953 169 F CB 0.697 39.779 39.000 0.138 0.000 1.322 169 F HN 0.080 nan 8.300 nan 0.000 0.479 170 I N 3.113 123.822 120.570 0.232 0.000 2.312 170 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 170 I C -2.357 173.856 176.117 0.159 0.000 1.031 170 I CA -1.944 59.401 61.300 0.074 0.000 1.293 170 I CB 0.965 38.982 38.000 0.028 0.000 1.403 170 I HN 0.325 nan 8.210 nan 0.000 0.484 171 P HA -0.014 nan 4.420 nan 0.000 0.271 171 P C 1.123 178.414 177.300 -0.015 0.000 1.218 171 P CA -0.345 62.831 63.100 0.126 0.000 0.780 171 P CB 0.722 32.439 31.700 0.028 0.000 0.901 172 V N 0.255 120.157 119.914 -0.019 0.000 2.688 172 V HA -0.255 3.864 4.120 -0.001 0.000 0.256 172 V C 1.570 177.575 176.094 -0.149 0.000 1.084 172 V CA 1.786 64.008 62.300 -0.130 0.000 1.103 172 V CB -1.500 30.273 31.823 -0.084 0.000 0.688 172 V HN 0.331 nan 8.190 nan 0.000 0.480 173 E N 1.360 121.508 120.200 -0.087 0.000 2.110 173 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 173 E C 2.420 178.947 176.600 -0.122 0.000 0.988 173 E CA 1.570 57.918 56.400 -0.087 0.000 0.804 173 E CB -0.545 29.124 29.700 -0.051 0.000 0.745 173 E HN 0.654 nan 8.360 nan 0.000 0.458 174 S N 0.007 115.626 115.700 -0.135 0.000 2.442 174 S HA -0.118 4.351 4.470 -0.001 0.000 0.236 174 S C 1.773 176.225 174.600 -0.247 0.000 1.007 174 S CA 0.975 59.080 58.200 -0.157 0.000 0.965 174 S CB -0.140 62.977 63.200 -0.139 0.000 0.773 174 S HN 0.256 nan 8.310 nan 0.000 0.504 175 M N 0.625 120.000 119.600 -0.376 0.000 2.236 175 M HA -0.025 4.454 4.480 -0.001 0.000 0.266 175 M C 2.329 178.398 176.300 -0.386 0.000 1.070 175 M CA 1.054 55.969 55.300 -0.642 0.000 1.137 175 M CB -0.290 31.696 32.600 -1.023 0.000 1.378 175 M HN 0.302 nan 8.290 nan 0.000 0.426 176 E N 0.212 120.268 120.200 -0.240 0.000 2.051 176 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 176 E C 1.646 178.185 176.600 -0.102 0.000 0.991 176 E CA 1.777 58.096 56.400 -0.134 0.000 0.799 176 E CB 0.079 29.725 29.700 -0.090 0.000 0.748 176 E HN 0.382 nan 8.360 nan 0.000 0.449 177 T N 0.263 114.756 114.554 -0.102 0.000 2.684 177 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 177 T C 1.892 176.562 174.700 -0.049 0.000 1.036 177 T CA 1.917 63.978 62.100 -0.066 0.000 1.148 177 T CB -0.519 68.309 68.868 -0.067 0.000 0.863 177 T HN 0.244 nan 8.240 nan 0.000 0.436 178 T N 2.112 116.620 114.554 -0.077 0.000 2.746 178 T HA 0.023 4.373 4.350 -0.001 0.000 0.267 178 T C 2.058 176.770 174.700 0.021 0.000 1.039 178 T CA 1.062 63.151 62.100 -0.017 0.000 1.142 178 T CB -0.310 68.549 68.868 -0.014 0.000 0.866 178 T HN 0.324 nan 8.240 nan 0.000 0.444 179 M N 0.805 120.340 119.600 -0.108 0.000 2.229 179 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 179 M C 3.052 179.408 176.300 0.094 0.000 1.063 179 M CA 1.549 56.806 55.300 -0.072 0.000 1.114 179 M CB -0.453 32.036 32.600 -0.186 0.000 1.387 179 M HN 0.281 nan 8.290 nan 0.000 0.420 180 R N 0.912 121.433 120.500 0.035 0.000 2.081 180 R HA 0.101 4.440 4.340 -0.001 0.000 0.235 180 R C 1.790 178.126 176.300 0.060 0.000 1.131 180 R CA 1.597 57.722 56.100 0.042 0.000 0.960 180 R CB -1.796 28.511 30.300 0.012 0.000 0.856 180 R HN 0.514 nan 8.270 nan 0.000 0.436 181 A N -0.101 122.756 122.820 0.062 0.000 2.810 181 A HA 0.577 4.897 4.320 -0.001 0.000 0.247 181 A C 0.737 178.380 177.584 0.098 0.000 1.576 181 A CA 0.908 52.983 52.037 0.064 0.000 1.294 181 A CB -1.372 17.657 19.000 0.048 0.000 0.976 181 A HN 1.320 nan 8.150 nan 0.000 0.631 182 S N 0.000 115.770 115.700 0.116 0.000 2.498 182 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 182 S CA 0.000 58.278 58.200 0.130 0.000 1.107 182 S CB 0.000 63.347 63.200 0.246 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517