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 1q5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRGYNNRSE AIRDILRSAL AQEATQQHGT DATA SEQUENCE QGFAVLSYVY EXXXXXXXXX XXXXXXXXHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 Q N 1.327 121.124 119.800 -0.006 0.000 2.347 2 Q HA 0.718 5.015 4.340 -0.072 0.000 0.271 2 Q C -0.858 175.137 176.000 -0.008 0.000 1.064 2 Q CA -0.982 54.817 55.803 -0.006 0.000 0.800 2 Q CB 2.967 31.702 28.738 -0.006 0.000 1.304 2 Q HN 0.806 nan 8.270 nan 0.000 0.438 3 R N 1.371 121.867 120.500 -0.008 0.000 2.242 3 R HA 0.299 4.596 4.340 -0.072 0.000 0.334 3 R C -0.746 175.548 176.300 -0.009 0.000 1.071 3 R CA -0.203 55.892 56.100 -0.009 0.000 0.922 3 R CB 0.451 30.746 30.300 -0.008 0.000 1.023 3 R HN 0.277 nan 8.270 nan 0.000 0.458 4 V N 2.966 122.873 119.914 -0.012 0.000 2.472 4 V HA 0.287 4.364 4.120 -0.072 0.000 0.290 4 V C 0.346 176.433 176.094 -0.012 0.000 1.037 4 V CA -0.491 61.802 62.300 -0.012 0.000 0.908 4 V CB 2.021 33.836 31.823 -0.013 0.000 0.985 4 V HN 0.697 nan 8.190 nan 0.000 0.454 5 T N 6.214 120.762 114.554 -0.011 0.000 2.807 5 T HA 0.752 5.059 4.350 -0.072 0.000 0.279 5 T C -0.394 174.300 174.700 -0.011 0.000 0.993 5 T CA -0.199 61.895 62.100 -0.011 0.000 0.970 5 T CB 1.010 69.873 68.868 -0.008 0.000 0.950 5 T HN 0.679 nan 8.240 nan 0.000 0.441 6 I N -0.188 120.375 120.570 -0.012 0.000 2.894 6 I HA 0.746 4.873 4.170 -0.072 0.000 0.302 6 I C -0.408 175.703 176.117 -0.010 0.000 1.188 6 I CA -1.142 60.151 61.300 -0.011 0.000 1.014 6 I CB 2.607 40.599 38.000 -0.014 0.000 1.242 6 I HN 0.568 nan 8.210 nan 0.000 0.430 7 T N 3.524 118.072 114.554 -0.009 0.000 2.749 7 T HA 0.722 5.029 4.350 -0.072 0.000 0.287 7 T C -0.508 174.187 174.700 -0.008 0.000 0.970 7 T CA -0.609 61.487 62.100 -0.007 0.000 0.980 7 T CB 1.034 69.898 68.868 -0.006 0.000 0.924 7 T HN 0.549 nan 8.240 nan 0.000 0.456 8 L N 3.119 124.338 121.223 -0.007 0.000 2.346 8 L HA 0.506 4.802 4.340 -0.072 0.000 0.276 8 L C -0.053 176.815 176.870 -0.004 0.000 1.006 8 L CA -1.327 53.510 54.840 -0.006 0.000 0.817 8 L CB 1.682 43.737 42.059 -0.007 0.000 1.272 8 L HN 0.770 nan 8.230 nan 0.000 0.421 9 D N -0.404 119.994 120.400 -0.003 0.000 2.368 9 D HA 0.003 4.600 4.640 -0.072 0.000 0.240 9 D C 0.370 176.670 176.300 0.001 0.000 1.169 9 D CA -0.490 53.510 54.000 -0.001 0.000 0.906 9 D CB 0.993 41.792 40.800 -0.001 0.000 1.187 9 D HN 0.440 nan 8.370 nan 0.000 0.435 10 D N 0.985 121.386 120.400 0.001 0.000 2.123 10 D HA -0.227 4.370 4.640 -0.072 0.000 0.196 10 D C 1.887 178.189 176.300 0.005 0.000 0.992 10 D CA 1.909 55.911 54.000 0.003 0.000 0.833 10 D CB -0.535 40.266 40.800 0.003 0.000 0.954 10 D HN 0.769 nan 8.370 nan 0.000 0.455 11 D N 1.756 122.158 120.400 0.004 0.000 2.108 11 D HA -0.155 4.442 4.640 -0.072 0.000 0.190 11 D C 2.209 178.513 176.300 0.008 0.000 0.995 11 D CA 1.300 55.303 54.000 0.006 0.000 0.834 11 D CB -0.946 39.857 40.800 0.005 0.000 0.967 11 D HN 0.129 nan 8.370 nan 0.000 0.446 12 L N -0.546 120.680 121.223 0.006 0.000 2.043 12 L HA -0.118 4.179 4.340 -0.072 0.000 0.212 12 L C 2.795 179.671 176.870 0.010 0.000 1.075 12 L CA 1.261 56.106 54.840 0.008 0.000 0.752 12 L CB -0.169 41.892 42.059 0.004 0.000 0.891 12 L HN 0.372 nan 8.230 nan 0.000 0.432 13 L N -0.692 120.536 121.223 0.008 0.000 2.131 13 L HA -0.222 4.075 4.340 -0.072 0.000 0.210 13 L C 2.513 179.392 176.870 0.015 0.000 1.092 13 L CA 1.246 56.092 54.840 0.010 0.000 0.759 13 L CB -0.452 41.611 42.059 0.006 0.000 0.903 13 L HN 0.371 nan 8.230 nan 0.000 0.435 14 E N -0.552 119.656 120.200 0.013 0.000 2.051 14 E HA -0.186 4.121 4.350 -0.072 0.000 0.192 14 E C 2.061 178.672 176.600 0.020 0.000 0.991 14 E CA 1.823 58.232 56.400 0.015 0.000 0.799 14 E CB -0.025 29.682 29.700 0.012 0.000 0.748 14 E HN 0.446 nan 8.360 nan 0.000 0.449 15 T N 1.677 116.243 114.554 0.020 0.000 2.788 15 T HA -0.148 4.159 4.350 -0.072 0.000 0.268 15 T C 1.845 176.566 174.700 0.036 0.000 1.044 15 T CA 0.722 62.837 62.100 0.024 0.000 1.139 15 T CB -0.195 68.686 68.868 0.021 0.000 0.867 15 T HN 0.028 nan 8.240 nan 0.000 0.454 16 L N 1.707 122.952 121.223 0.037 0.000 2.017 16 L HA -0.086 4.211 4.340 -0.072 0.000 0.208 16 L C 1.863 178.776 176.870 0.071 0.000 1.073 16 L CA 1.882 56.754 54.840 0.053 0.000 0.745 16 L CB -0.674 41.404 42.059 0.032 0.000 0.894 16 L HN 0.065 nan 8.230 nan 0.000 0.432 17 D N -1.110 119.320 120.400 0.050 0.000 2.144 17 D HA -0.192 4.405 4.640 -0.072 0.000 0.199 17 D C 2.383 178.712 176.300 0.049 0.000 0.984 17 D CA 1.466 55.497 54.000 0.052 0.000 0.834 17 D CB -0.271 40.549 40.800 0.033 0.000 0.955 17 D HN 0.488 nan 8.370 nan 0.000 0.465 18 S N 0.414 116.137 115.700 0.037 0.000 2.348 18 S HA -0.157 4.269 4.470 -0.072 0.000 0.221 18 S C 2.005 176.621 174.600 0.026 0.000 1.033 18 S CA 0.802 59.017 58.200 0.026 0.000 1.010 18 S CB -0.426 62.786 63.200 0.020 0.000 0.891 18 S HN 0.201 nan 8.310 nan 0.000 0.442 19 L N 1.877 123.125 121.223 0.042 0.000 2.187 19 L HA 0.004 4.301 4.340 -0.072 0.000 0.213 19 L C 2.267 179.153 176.870 0.027 0.000 1.100 19 L CA 2.080 56.944 54.840 0.041 0.000 0.765 19 L CB -0.814 41.295 42.059 0.084 0.000 0.904 19 L HN 0.321 nan 8.230 nan 0.000 0.437 20 S N -0.905 114.852 115.700 0.095 0.000 2.423 20 S HA -0.155 4.271 4.470 -0.072 0.000 0.231 20 S C 1.813 176.409 174.600 -0.007 0.000 1.014 20 S CA 1.125 59.398 58.200 0.121 0.000 0.965 20 S CB -0.188 63.138 63.200 0.211 0.000 0.785 20 S HN 0.610 nan 8.310 nan 0.000 0.495 21 Q N 0.665 120.461 119.800 -0.006 0.000 2.079 21 Q HA 0.004 4.301 4.340 -0.072 0.000 0.200 21 Q C 2.241 178.206 176.000 -0.058 0.000 0.974 21 Q CA 1.010 56.799 55.803 -0.022 0.000 0.840 21 Q CB -0.103 28.630 28.738 -0.008 0.000 0.898 21 Q HN 0.421 nan 8.270 nan 0.000 0.430 22 R N 0.048 120.504 120.500 -0.073 0.000 2.148 22 R HA 0.009 4.306 4.340 -0.072 0.000 0.223 22 R C 1.858 178.068 176.300 -0.151 0.000 1.088 22 R CA 0.863 56.909 56.100 -0.089 0.000 0.985 22 R CB 0.110 30.369 30.300 -0.069 0.000 0.880 22 R HN 0.079 nan 8.270 nan 0.000 0.451 23 R N -0.858 119.484 120.500 -0.264 0.000 2.308 23 R HA 0.159 4.456 4.340 -0.072 0.000 0.202 23 R C 0.573 176.620 176.300 -0.422 0.000 0.898 23 R CA 0.586 56.424 56.100 -0.436 0.000 1.046 23 R CB 0.974 30.763 30.300 -0.852 0.000 1.026 23 R HN 0.343 nan 8.270 nan 0.000 0.512 24 G N 0.949 109.588 108.800 -0.268 0.000 2.132 24 G HA2 -0.297 3.620 3.960 -0.072 0.000 0.228 24 G HA3 -0.297 3.620 3.960 -0.072 0.000 0.228 24 G C -0.253 174.630 174.900 -0.029 0.000 1.000 24 G CA -0.367 44.657 45.100 -0.127 0.000 0.693 24 G HN 0.378 nan 8.290 nan 0.000 0.515 25 Y N 0.323 120.624 120.300 0.001 0.000 2.393 25 Y HA 0.242 4.749 4.550 -0.072 0.000 0.338 25 Y C 1.578 177.479 175.900 0.001 0.000 1.029 25 Y CA -0.223 57.878 58.100 0.001 0.000 1.239 25 Y CB 0.581 39.041 38.460 0.002 0.000 1.170 25 Y HN 0.243 nan 8.280 nan 0.000 0.515 26 N N 2.572 121.370 118.700 0.164 0.000 2.461 26 N HA -0.042 4.655 4.740 -0.072 0.000 0.188 26 N C -0.970 174.579 175.510 0.066 0.000 1.134 26 N CA 0.066 53.169 53.050 0.087 0.000 0.878 26 N CB 0.088 38.611 38.487 0.060 0.000 0.972 26 N HN 0.646 nan 8.380 nan 0.000 0.456 27 N N -2.169 116.574 118.700 0.071 0.000 3.533 27 N HA 0.156 4.853 4.740 -0.072 0.000 0.229 27 N C -0.345 175.172 175.510 0.011 0.000 1.418 27 N CA -0.854 52.218 53.050 0.036 0.000 0.880 27 N CB 0.926 39.422 38.487 0.017 0.000 1.415 27 N HN -0.313 nan 8.380 nan 0.000 0.491 28 R N -0.107 120.392 120.500 -0.002 0.000 2.117 28 R HA -0.102 4.195 4.340 -0.072 0.000 0.243 28 R C 1.237 177.493 176.300 -0.072 0.000 1.143 28 R CA 2.076 58.160 56.100 -0.028 0.000 0.968 28 R CB -0.530 29.761 30.300 -0.016 0.000 0.863 28 R HN 0.622 nan 8.270 nan 0.000 0.444 29 S N 0.750 116.415 115.700 -0.059 0.000 2.353 29 S HA -0.169 4.257 4.470 -0.072 0.000 0.222 29 S C 1.735 176.260 174.600 -0.125 0.000 1.035 29 S CA 1.373 59.528 58.200 -0.074 0.000 1.025 29 S CB -0.122 63.051 63.200 -0.045 0.000 0.902 29 S HN 0.385 nan 8.310 nan 0.000 0.440 30 E N 1.056 121.183 120.200 -0.121 0.000 2.085 30 E HA -0.178 4.129 4.350 -0.072 0.000 0.194 30 E C 2.357 178.667 176.600 -0.482 0.000 0.994 30 E CA 1.080 57.373 56.400 -0.177 0.000 0.801 30 E CB -0.296 29.374 29.700 -0.051 0.000 0.743 30 E HN 0.502 nan 8.360 nan 0.000 0.453 31 A N 1.454 123.907 122.820 -0.612 0.000 1.851 31 A HA -0.217 4.060 4.320 -0.072 0.000 0.216 31 A C 2.227 179.454 177.584 -0.596 0.000 1.195 31 A CA 1.426 52.814 52.037 -1.082 0.000 0.622 31 A CB -0.741 18.031 19.000 -0.380 0.000 0.831 31 A HN 0.150 nan 8.150 nan 0.000 0.444 32 I N -1.171 119.222 120.570 -0.295 0.000 2.179 32 I HA -0.264 3.863 4.170 -0.072 0.000 0.242 32 I C 2.766 178.788 176.117 -0.160 0.000 1.088 32 I CA 1.775 62.971 61.300 -0.174 0.000 1.357 32 I CB -0.407 37.531 38.000 -0.104 0.000 1.051 32 I HN 0.406 nan 8.210 nan 0.000 0.409 33 R N 0.997 121.400 120.500 -0.163 0.000 2.083 33 R HA -0.269 4.028 4.340 -0.072 0.000 0.237 33 R C 1.983 178.217 176.300 -0.110 0.000 1.137 33 R CA 2.563 58.596 56.100 -0.113 0.000 0.951 33 R CB -0.319 29.926 30.300 -0.092 0.000 0.851 33 R HN 0.308 nan 8.270 nan 0.000 0.434 34 D N -0.233 120.061 120.400 -0.176 0.000 2.117 34 D HA -0.100 4.497 4.640 -0.072 0.000 0.198 34 D C 1.943 178.216 176.300 -0.044 0.000 0.982 34 D CA 1.200 55.144 54.000 -0.094 0.000 0.828 34 D CB 0.033 40.797 40.800 -0.059 0.000 0.967 34 D HN 0.306 nan 8.370 nan 0.000 0.464 35 I N -0.106 120.411 120.570 -0.089 0.000 2.286 35 I HA -0.196 3.931 4.170 -0.072 0.000 0.248 35 I C 2.077 178.188 176.117 -0.010 0.000 1.115 35 I CA 0.348 61.643 61.300 -0.009 0.000 1.392 35 I CB -0.078 37.914 38.000 -0.013 0.000 1.065 35 I HN 0.168 nan 8.210 nan 0.000 0.418 36 L N 0.836 122.037 121.223 -0.035 0.000 2.056 36 L HA -0.166 4.131 4.340 -0.072 0.000 0.207 36 L C 2.606 179.470 176.870 -0.010 0.000 1.078 36 L CA 1.727 56.553 54.840 -0.023 0.000 0.749 36 L CB -0.765 41.273 42.059 -0.034 0.000 0.901 36 L HN 0.115 nan 8.230 nan 0.000 0.433 37 R N -1.088 119.404 120.500 -0.013 0.000 2.081 37 R HA -0.162 4.135 4.340 -0.072 0.000 0.235 37 R C 2.509 178.816 176.300 0.012 0.000 1.131 37 R CA 1.644 57.744 56.100 -0.001 0.000 0.960 37 R CB -0.332 29.967 30.300 -0.002 0.000 0.856 37 R HN 0.539 nan 8.270 nan 0.000 0.436 38 S N -0.247 115.465 115.700 0.020 0.000 2.383 38 S HA -0.053 4.374 4.470 -0.072 0.000 0.227 38 S C 2.049 176.668 174.600 0.033 0.000 1.026 38 S CA 0.963 59.181 58.200 0.031 0.000 0.981 38 S CB -0.089 63.137 63.200 0.044 0.000 0.818 38 S HN 0.472 nan 8.310 nan 0.000 0.472 39 A N 1.291 124.127 122.820 0.028 0.000 1.968 39 A HA 0.322 4.599 4.320 -0.072 0.000 0.217 39 A C 2.171 179.771 177.584 0.025 0.000 1.169 39 A CA 0.953 53.009 52.037 0.031 0.000 0.638 39 A CB -0.607 18.408 19.000 0.025 0.000 0.812 39 A HN 0.580 nan 8.150 nan 0.000 0.446 40 L N -0.864 120.369 121.223 0.015 0.000 2.492 40 L HA 0.017 4.313 4.340 -0.072 0.000 0.223 40 L C 2.734 179.612 176.870 0.013 0.000 1.132 40 L CA 0.497 55.343 54.840 0.010 0.000 0.850 40 L CB -0.287 41.774 42.059 0.003 0.000 0.966 40 L HN 0.396 nan 8.230 nan 0.000 0.454 41 A N 0.056 122.888 122.820 0.020 0.000 2.015 41 A HA -0.177 4.100 4.320 -0.072 0.000 0.219 41 A C 2.302 179.902 177.584 0.027 0.000 1.163 41 A CA 1.777 53.828 52.037 0.022 0.000 0.646 41 A CB -0.508 18.508 19.000 0.027 0.000 0.806 41 A HN 0.475 nan 8.150 nan 0.000 0.448 42 Q N -0.517 119.305 119.800 0.036 0.000 2.280 42 Q HA 0.256 4.553 4.340 -0.072 0.000 0.202 42 Q C 0.554 176.558 176.000 0.007 0.000 0.903 42 Q CA 0.473 56.302 55.803 0.042 0.000 0.948 42 Q CB -0.176 28.619 28.738 0.096 0.000 1.058 42 Q HN 0.613 nan 8.270 nan 0.000 0.493 43 E N -0.395 119.806 120.200 0.002 0.000 3.306 43 E HA 0.400 4.707 4.350 -0.072 0.000 0.197 43 E C -0.596 175.997 176.600 -0.011 0.000 0.980 43 E CA 0.009 56.401 56.400 -0.013 0.000 1.259 43 E CB 0.662 30.355 29.700 -0.013 0.000 1.112 43 E HN 0.620 nan 8.360 nan 0.000 0.458 44 A N 0.723 123.539 122.820 -0.007 0.000 2.445 44 A HA 0.277 4.554 4.320 -0.072 0.000 0.242 44 A C 0.598 178.174 177.584 -0.013 0.000 1.075 44 A CA 0.184 52.217 52.037 -0.006 0.000 0.777 44 A CB 0.212 19.211 19.000 -0.002 0.000 1.013 44 A HN 0.008 nan 8.150 nan 0.000 0.493 45 T N 3.482 118.028 114.554 -0.012 0.000 2.870 45 T HA 0.202 4.509 4.350 -0.072 0.000 0.300 45 T C 0.181 174.864 174.700 -0.028 0.000 0.989 45 T CA 0.045 62.134 62.100 -0.017 0.000 1.139 45 T CB 0.267 69.130 68.868 -0.009 0.000 0.920 45 T HN 0.601 nan 8.240 nan 0.000 0.537 46 Q N 2.937 122.708 119.800 -0.048 0.000 2.288 46 Q HA 0.235 4.532 4.340 -0.072 0.000 0.254 46 Q C 0.013 175.944 176.000 -0.116 0.000 0.932 46 Q CA -0.395 55.367 55.803 -0.069 0.000 0.902 46 Q CB 0.995 29.689 28.738 -0.074 0.000 1.203 46 Q HN 0.526 nan 8.270 nan 0.000 0.415 47 Q N 1.671 121.417 119.800 -0.090 0.000 2.230 47 Q HA 0.266 4.563 4.340 -0.072 0.000 0.253 47 Q C -0.012 175.922 176.000 -0.110 0.000 0.919 47 Q CA -0.442 55.311 55.803 -0.083 0.000 0.908 47 Q CB 1.050 29.780 28.738 -0.013 0.000 1.245 47 Q HN 0.479 nan 8.270 nan 0.000 0.437 48 H N -0.117 118.949 119.070 -0.006 0.000 2.836 48 H HA 0.102 4.613 4.556 -0.076 0.000 0.368 48 H C 1.108 176.430 175.328 -0.011 0.000 1.164 48 H CA 1.510 57.550 56.048 -0.013 0.000 1.425 48 H CB 0.713 30.460 29.762 -0.025 0.000 1.414 48 H HN 0.922 nan 8.280 nan 0.000 0.614 49 G N 1.233 110.101 108.800 0.113 0.000 2.176 49 G HA2 -0.281 3.636 3.960 -0.072 0.000 0.253 49 G HA3 -0.281 3.636 3.960 -0.072 0.000 0.253 49 G C 0.418 175.336 174.900 0.030 0.000 0.979 49 G CA 0.476 45.610 45.100 0.057 0.000 0.641 49 G HN 0.940 nan 8.290 nan 0.000 0.530 50 T N -1.769 112.797 114.554 0.019 0.000 2.856 50 T HA 0.755 5.062 4.350 -0.072 0.000 0.283 50 T C -0.451 174.251 174.700 0.003 0.000 1.008 50 T CA -0.633 61.473 62.100 0.010 0.000 0.997 50 T CB 2.736 71.606 68.868 0.004 0.000 0.992 50 T HN 0.195 nan 8.240 nan 0.000 0.454 51 Q N 0.797 120.602 119.800 0.008 0.000 2.297 51 Q HA 0.877 5.174 4.340 -0.072 0.000 0.269 51 Q C 0.219 176.234 176.000 0.024 0.000 1.051 51 Q CA -0.643 55.160 55.803 -0.001 0.000 0.869 51 Q CB 1.923 30.658 28.738 -0.005 0.000 1.346 51 Q HN 1.290 nan 8.270 nan 0.000 0.457 52 G N -0.404 108.402 108.800 0.009 0.000 2.327 52 G HA2 0.376 4.293 3.960 -0.072 0.000 0.291 52 G HA3 0.376 4.293 3.960 -0.072 0.000 0.291 52 G C -1.775 173.161 174.900 0.059 0.000 1.290 52 G CA -0.850 44.316 45.100 0.112 0.000 0.857 52 G HN 0.299 nan 8.290 nan 0.000 0.520 53 F N 0.165 120.124 119.950 0.014 0.000 2.585 53 F HA 0.875 5.358 4.527 -0.072 0.000 0.350 53 F C 0.776 176.590 175.800 0.024 0.000 1.074 53 F CA 0.122 58.134 58.000 0.019 0.000 1.032 53 F CB 2.402 41.413 39.000 0.018 0.000 1.330 53 F HN 0.949 nan 8.300 nan 0.000 0.495 54 A N 0.139 123.114 122.820 0.258 0.000 2.605 54 A HA 0.682 4.959 4.320 -0.072 0.000 0.294 54 A C -2.166 175.511 177.584 0.155 0.000 1.062 54 A CA -0.625 51.508 52.037 0.159 0.000 0.682 54 A CB 1.272 20.336 19.000 0.106 0.000 1.278 54 A HN 0.416 nan 8.150 nan 0.000 0.410 55 V N 1.841 121.829 119.914 0.124 0.000 2.378 55 V HA 0.555 4.632 4.120 -0.072 0.000 0.288 55 V C -0.875 175.288 176.094 0.115 0.000 1.016 55 V CA -0.411 61.958 62.300 0.115 0.000 0.840 55 V CB 1.209 33.092 31.823 0.100 0.000 0.994 55 V HN 0.866 nan 8.190 nan 0.000 0.431 56 L N 6.137 127.435 121.223 0.124 0.000 2.305 56 L HA 0.852 5.149 4.340 -0.072 0.000 0.284 56 L C 0.089 177.050 176.870 0.151 0.000 1.013 56 L CA 0.313 55.238 54.840 0.142 0.000 0.819 56 L CB 1.710 43.876 42.059 0.178 0.000 1.227 56 L HN 0.758 nan 8.230 nan 0.000 0.417 57 S N 4.088 119.890 115.700 0.169 0.000 2.548 57 S HA 0.920 5.347 4.470 -0.072 0.000 0.286 57 S C -0.981 173.730 174.600 0.185 0.000 1.098 57 S CA -0.530 57.713 58.200 0.072 0.000 0.930 57 S CB 1.672 64.887 63.200 0.026 0.000 1.070 57 S HN 0.822 nan 8.310 nan 0.000 0.480 58 Y N -1.709 118.599 120.300 0.013 0.000 2.713 58 Y HA 0.761 5.278 4.550 -0.054 0.000 0.335 58 Y C -1.915 174.002 175.900 0.028 0.000 1.222 58 Y CA -1.537 56.583 58.100 0.033 0.000 1.061 58 Y CB 0.417 38.878 38.460 0.001 0.000 1.314 58 Y HN 0.535 nan 8.280 nan 0.000 0.453 59 V N 1.964 122.009 119.914 0.217 0.000 2.581 59 V HA 0.655 4.732 4.120 -0.072 0.000 0.303 59 V C -1.023 175.197 176.094 0.211 0.000 1.041 59 V CA -0.471 61.907 62.300 0.129 0.000 0.907 59 V CB 1.453 33.355 31.823 0.132 0.000 0.994 59 V HN 0.886 nan 8.190 nan 0.000 0.442 60 Y N 1.303 121.694 120.300 0.150 0.000 2.562 60 Y HA 0.861 5.368 4.550 -0.072 0.000 0.345 60 Y C -0.438 175.535 175.900 0.121 0.000 1.045 60 Y CA -0.262 57.937 58.100 0.164 0.000 1.028 60 Y CB 1.362 39.959 38.460 0.228 0.000 1.297 60 Y HN 1.029 nan 8.280 nan 0.000 0.463 80 D N 2.486 122.821 120.400 -0.109 0.000 2.494 80 D HA 0.479 5.076 4.640 -0.072 0.000 0.217 80 D C 1.299 177.511 176.300 -0.146 0.000 1.153 80 D CA 0.056 53.982 54.000 -0.123 0.000 0.954 80 D CB 0.039 40.791 40.800 -0.080 0.000 1.034 80 D HN 0.662 nan 8.370 nan 0.000 0.518 81 L N 0.436 121.531 121.223 -0.214 0.000 2.492 81 L HA 0.113 4.410 4.340 -0.072 0.000 0.223 81 L C 1.818 178.596 176.870 -0.153 0.000 1.132 81 L CA 0.153 54.873 54.840 -0.201 0.000 0.850 81 L CB 0.205 42.112 42.059 -0.254 0.000 0.966 81 L HN 0.358 nan 8.230 nan 0.000 0.454 82 S N -0.604 115.016 115.700 -0.133 0.000 2.528 82 S HA 0.220 4.646 4.470 -0.072 0.000 0.277 82 S C 0.920 175.509 174.600 -0.019 0.000 1.297 82 S CA -0.522 57.649 58.200 -0.048 0.000 1.052 82 S CB 1.562 64.749 63.200 -0.022 0.000 0.917 82 S HN 0.000 nan 8.310 nan 0.000 0.492 83 V N 3.935 123.861 119.914 0.021 0.000 2.788 83 V HA 0.547 4.624 4.120 -0.072 0.000 0.241 83 V C 0.669 176.798 176.094 0.059 0.000 1.083 83 V CA 1.059 63.388 62.300 0.049 0.000 1.103 83 V CB -0.033 31.858 31.823 0.113 0.000 0.800 83 V HN 0.997 nan 8.190 nan 0.000 0.476 84 A N -0.985 121.875 122.820 0.066 0.000 2.590 84 A HA 0.635 4.912 4.320 -0.072 0.000 0.296 84 A C -0.731 176.890 177.584 0.063 0.000 1.050 84 A CA -0.285 51.790 52.037 0.063 0.000 0.697 84 A CB 1.172 20.207 19.000 0.057 0.000 1.277 84 A HN 0.042 nan 8.150 nan 0.000 0.411 85 T N 1.640 116.234 114.554 0.067 0.000 2.848 85 T HA 0.594 4.900 4.350 -0.072 0.000 0.285 85 T C -1.062 173.652 174.700 0.024 0.000 0.995 85 T CA -0.345 61.776 62.100 0.035 0.000 0.970 85 T CB 1.308 70.230 68.868 0.089 0.000 0.976 85 T HN 0.931 nan 8.240 nan 0.000 0.441 86 L N 3.624 124.796 121.223 -0.086 0.000 2.307 86 L HA 0.607 4.904 4.340 -0.072 0.000 0.284 86 L C -1.228 175.496 176.870 -0.244 0.000 1.023 86 L CA -0.399 54.398 54.840 -0.071 0.000 0.810 86 L CB 0.773 42.793 42.059 -0.064 0.000 1.231 86 L HN 0.676 nan 8.230 nan 0.000 0.423 87 H N 3.289 122.297 119.070 -0.103 0.000 2.489 87 H HA 0.771 5.283 4.556 -0.072 0.000 0.343 87 H C -1.017 174.188 175.328 -0.204 0.000 1.086 87 H CA -0.560 55.391 56.048 -0.162 0.000 1.198 87 H CB 1.928 31.588 29.762 -0.170 0.000 1.490 87 H HN 0.391 nan 8.280 nan 0.000 0.504 88 V N 3.385 123.215 119.914 -0.140 0.000 2.709 88 V HA 0.159 4.235 4.120 -0.072 0.000 0.308 88 V C -0.448 175.545 176.094 -0.170 0.000 1.062 88 V CA -0.984 61.223 62.300 -0.155 0.000 0.901 88 V CB 1.768 33.537 31.823 -0.090 0.000 1.003 88 V HN 0.818 nan 8.190 nan 0.000 0.425 89 H N 5.307 124.380 119.070 0.005 0.000 2.782 89 H HA 0.337 4.850 4.556 -0.072 0.000 0.285 89 H C 0.935 176.242 175.328 -0.035 0.000 1.093 89 H CA -0.086 55.959 56.048 -0.006 0.000 1.410 89 H CB 1.314 31.079 29.762 0.005 0.000 1.439 89 H HN 0.743 nan 8.280 nan 0.000 0.469 90 I N 0.188 120.791 120.570 0.055 0.000 3.793 90 I HA 0.107 4.234 4.170 -0.072 0.000 0.315 90 I C -0.198 175.881 176.117 -0.063 0.000 1.275 90 I CA -0.203 61.088 61.300 -0.016 0.000 1.214 90 I CB -0.003 37.969 38.000 -0.046 0.000 1.018 90 I HN 0.375 nan 8.210 nan 0.000 0.439 91 N N -1.267 117.386 118.700 -0.078 0.000 3.405 91 N HA 0.082 4.779 4.740 -0.072 0.000 0.292 91 N C 0.231 175.602 175.510 -0.230 0.000 1.456 91 N CA -0.670 52.221 53.050 -0.264 0.000 0.861 91 N CB 0.091 38.430 38.487 -0.247 0.000 1.643 91 N HN -0.037 nan 8.380 nan 0.000 0.474 92 H N -0.997 118.067 119.070 -0.009 0.000 2.546 92 H HA 0.135 4.648 4.556 -0.072 0.000 0.277 92 H C -0.358 174.952 175.328 -0.031 0.000 1.004 92 H CA 1.103 57.126 56.048 -0.042 0.000 1.231 92 H CB 0.095 29.836 29.762 -0.035 0.000 1.382 92 H HN 0.536 nan 8.280 nan 0.000 0.580 93 D N 0.396 120.835 120.400 0.065 0.000 2.766 93 D HA 0.014 4.611 4.640 -0.072 0.000 0.284 93 D C 0.259 176.604 176.300 0.075 0.000 1.050 93 D CA 0.093 54.133 54.000 0.068 0.000 0.945 93 D CB 0.326 41.167 40.800 0.069 0.000 1.272 93 D HN 0.185 nan 8.370 nan 0.000 0.482 94 D N 0.474 120.911 120.400 0.061 0.000 2.283 94 D HA 0.219 4.816 4.640 -0.072 0.000 0.248 94 D C -0.418 175.945 176.300 0.105 0.000 1.072 94 D CA -0.080 53.964 54.000 0.074 0.000 0.929 94 D CB 2.201 43.027 40.800 0.044 0.000 1.182 94 D HN -0.031 nan 8.370 nan 0.000 0.433 95 C N 2.064 121.419 119.300 0.090 0.000 2.364 95 C HA 0.402 4.819 4.460 -0.072 0.000 0.324 95 C C -0.559 174.407 174.990 -0.039 0.000 1.234 95 C CA -0.791 58.263 59.018 0.060 0.000 1.417 95 C CB 0.230 28.034 27.740 0.107 0.000 2.101 95 C HN 0.501 nan 8.230 nan 0.000 0.466 96 L N 4.908 126.074 121.223 -0.095 0.000 2.305 96 L HA 0.612 4.909 4.340 -0.072 0.000 0.281 96 L C -0.066 176.628 176.870 -0.293 0.000 1.085 96 L CA 0.799 55.536 54.840 -0.171 0.000 0.813 96 L CB 0.706 42.683 42.059 -0.137 0.000 1.157 96 L HN 0.774 nan 8.230 nan 0.000 0.436 97 E N 4.641 124.547 120.200 -0.491 0.000 2.210 97 E HA 0.611 4.918 4.350 -0.072 0.000 0.266 97 E C -1.539 174.724 176.600 -0.561 0.000 0.883 97 E CA -0.529 55.458 56.400 -0.687 0.000 0.761 97 E CB 1.319 30.445 29.700 -0.957 0.000 1.156 97 E HN 0.696 nan 8.360 nan 0.000 0.412 98 I N 3.268 123.609 120.570 -0.382 0.000 2.447 98 I HA 0.535 4.662 4.170 -0.072 0.000 0.287 98 I C -0.711 175.340 176.117 -0.110 0.000 1.023 98 I CA -0.743 60.443 61.300 -0.189 0.000 1.083 98 I CB 1.977 39.904 38.000 -0.121 0.000 1.245 98 I HN 0.516 nan 8.210 nan 0.000 0.434 99 A N 6.358 129.175 122.820 -0.004 0.000 2.304 99 A HA 0.737 5.013 4.320 -0.072 0.000 0.314 99 A C -0.592 177.055 177.584 0.105 0.000 1.187 99 A CA -0.545 51.536 52.037 0.074 0.000 0.810 99 A CB 1.137 20.244 19.000 0.178 0.000 1.183 99 A HN 0.440 nan 8.150 nan 0.000 0.487 100 V N 4.473 124.446 119.914 0.099 0.000 2.408 100 V HA 0.308 4.385 4.120 -0.072 0.000 0.267 100 V C -0.022 176.150 176.094 0.131 0.000 1.047 100 V CA 0.145 62.526 62.300 0.135 0.000 0.937 100 V CB 0.397 32.305 31.823 0.141 0.000 0.999 100 V HN 0.726 nan 8.190 nan 0.000 0.472 101 L N 5.048 126.349 121.223 0.130 0.000 2.334 101 L HA 0.730 5.026 4.340 -0.072 0.000 0.273 101 L C -0.243 176.579 176.870 -0.080 0.000 1.013 101 L CA -0.684 54.181 54.840 0.041 0.000 0.816 101 L CB 1.874 43.979 42.059 0.078 0.000 1.278 101 L HN 0.536 nan 8.230 nan 0.000 0.431 102 K N 0.981 121.232 120.400 -0.248 0.000 2.498 102 K HA 0.794 5.071 4.320 -0.072 0.000 0.254 102 K C -0.613 175.795 176.600 -0.321 0.000 0.933 102 K CA -0.091 55.864 56.287 -0.554 0.000 0.806 102 K CB 2.427 34.407 32.500 -0.866 0.000 1.301 102 K HN 0.821 nan 8.250 nan 0.000 0.432 103 G N 1.963 110.596 108.800 -0.278 0.000 2.302 103 G HA2 -0.077 3.840 3.960 -0.072 0.000 0.264 103 G HA3 -0.077 3.840 3.960 -0.072 0.000 0.264 103 G C -1.698 173.150 174.900 -0.088 0.000 1.335 103 G CA -0.629 44.378 45.100 -0.155 0.000 0.982 103 G HN 0.650 nan 8.290 nan 0.000 0.473 104 D N 1.248 121.621 120.400 -0.044 0.000 2.382 104 D HA 0.155 4.752 4.640 -0.072 0.000 0.259 104 D C 1.925 178.209 176.300 -0.027 0.000 1.224 104 D CA -0.377 53.618 54.000 -0.009 0.000 0.894 104 D CB 0.623 41.456 40.800 0.055 0.000 1.127 104 D HN 0.295 nan 8.370 nan 0.000 0.487 105 M N 3.553 123.128 119.600 -0.042 0.000 2.195 105 M HA -0.111 4.326 4.480 -0.072 0.000 0.260 105 M C 2.074 178.312 176.300 -0.104 0.000 1.066 105 M CA 1.220 56.489 55.300 -0.051 0.000 1.089 105 M CB -1.384 31.192 32.600 -0.039 0.000 1.377 105 M HN 0.578 nan 8.290 nan 0.000 0.411 106 G N 0.410 109.060 108.800 -0.249 0.000 2.421 106 G HA2 -0.205 3.712 3.960 -0.072 0.000 0.216 106 G HA3 -0.205 3.712 3.960 -0.072 0.000 0.216 106 G C 1.221 175.987 174.900 -0.224 0.000 1.171 106 G CA 0.848 45.625 45.100 -0.539 0.000 0.775 106 G HN 0.400 nan 8.290 nan 0.000 0.543 107 D N 0.287 120.670 120.400 -0.028 0.000 2.144 107 D HA -0.076 4.521 4.640 -0.072 0.000 0.200 107 D C 2.791 179.191 176.300 0.166 0.000 0.978 107 D CA 0.658 54.745 54.000 0.146 0.000 0.833 107 D CB -0.321 40.552 40.800 0.120 0.000 0.961 107 D HN 0.187 nan 8.370 nan 0.000 0.470 108 V N 1.186 121.154 119.914 0.090 0.000 2.255 108 V HA -0.288 3.789 4.120 -0.072 0.000 0.247 108 V C 2.680 178.872 176.094 0.163 0.000 1.051 108 V CA 1.960 64.339 62.300 0.130 0.000 1.018 108 V CB -0.590 31.269 31.823 0.060 0.000 0.641 108 V HN 0.209 nan 8.190 nan 0.000 0.445 109 Q N -0.814 119.034 119.800 0.080 0.000 2.084 109 Q HA -0.289 4.008 4.340 -0.072 0.000 0.202 109 Q C 2.266 178.305 176.000 0.066 0.000 0.978 109 Q CA 2.283 58.112 55.803 0.044 0.000 0.844 109 Q CB -0.225 28.512 28.738 -0.002 0.000 0.898 109 Q HN 0.833 nan 8.270 nan 0.000 0.426 110 H N -0.385 118.703 119.070 0.031 0.000 2.290 110 H HA -0.196 4.337 4.556 -0.039 0.000 0.298 110 H C 1.662 177.039 175.328 0.082 0.000 1.087 110 H CA 2.269 58.350 56.048 0.054 0.000 1.291 110 H CB -0.582 29.238 29.762 0.098 0.000 1.369 110 H HN 0.411 nan 8.280 nan 0.000 0.492 111 F N 0.529 120.504 119.950 0.042 0.000 2.095 111 F HA -0.226 4.268 4.527 -0.056 0.000 0.298 111 F C 2.523 178.274 175.800 -0.082 0.000 1.104 111 F CA 1.699 59.686 58.000 -0.021 0.000 1.232 111 F CB -0.642 38.373 39.000 0.024 0.000 0.987 111 F HN 0.291 nan 8.300 nan 0.000 0.475 112 A N 0.380 123.089 122.820 -0.186 0.000 1.865 112 A HA -0.243 4.034 4.320 -0.072 0.000 0.217 112 A C 1.960 179.351 177.584 -0.321 0.000 1.191 112 A CA 2.079 53.924 52.037 -0.319 0.000 0.623 112 A CB -1.192 17.737 19.000 -0.118 0.000 0.826 112 A HN 0.504 nan 8.150 nan 0.000 0.444 113 D N -0.171 120.093 120.400 -0.226 0.000 2.158 113 D HA -0.110 4.487 4.640 -0.072 0.000 0.197 113 D C 1.877 178.012 176.300 -0.275 0.000 0.995 113 D CA 1.820 55.688 54.000 -0.219 0.000 0.846 113 D CB -0.811 39.880 40.800 -0.182 0.000 0.941 113 D HN 0.650 nan 8.370 nan 0.000 0.456 114 D N 0.450 120.647 120.400 -0.338 0.000 2.117 114 D HA -0.100 4.497 4.640 -0.072 0.000 0.197 114 D C 2.375 178.467 176.300 -0.347 0.000 0.987 114 D CA 1.398 55.212 54.000 -0.310 0.000 0.829 114 D CB -0.660 39.980 40.800 -0.266 0.000 0.961 114 D HN 0.094 nan 8.370 nan 0.000 0.460 115 V N 0.567 120.171 119.914 -0.517 0.000 2.358 115 V HA -0.119 3.958 4.120 -0.072 0.000 0.246 115 V C 2.746 178.564 176.094 -0.460 0.000 1.047 115 V CA 1.288 63.244 62.300 -0.574 0.000 1.035 115 V CB -0.385 30.930 31.823 -0.846 0.000 0.658 115 V HN 0.560 nan 8.190 nan 0.000 0.452 116 I N 0.486 120.830 120.570 -0.376 0.000 2.454 116 I HA -0.189 3.938 4.170 -0.072 0.000 0.254 116 I C 2.443 178.447 176.117 -0.188 0.000 1.156 116 I CA 1.264 62.411 61.300 -0.256 0.000 1.433 116 I CB -0.393 37.494 38.000 -0.189 0.000 1.082 116 I HN 0.295 nan 8.210 nan 0.000 0.432 117 A N -0.479 122.228 122.820 -0.189 0.000 2.119 117 A HA -0.012 4.264 4.320 -0.072 0.000 0.216 117 A C 1.129 178.641 177.584 -0.120 0.000 1.152 117 A CA 0.326 52.281 52.037 -0.137 0.000 0.708 117 A CB -0.099 18.822 19.000 -0.131 0.000 0.805 117 A HN 0.261 nan 8.150 nan 0.000 0.460 118 Q N 0.775 120.487 119.800 -0.146 0.000 2.311 118 Q HA 0.089 4.386 4.340 -0.072 0.000 0.272 118 Q C 0.230 176.183 176.000 -0.079 0.000 1.012 118 Q CA 0.052 55.790 55.803 -0.109 0.000 0.891 118 Q CB 0.484 29.147 28.738 -0.125 0.000 1.201 118 Q HN 0.543 nan 8.270 nan 0.000 0.391 119 R N 0.302 120.772 120.500 -0.050 0.000 2.640 119 R HA 0.137 4.434 4.340 -0.072 0.000 0.270 119 R C 0.858 177.148 176.300 -0.016 0.000 1.024 119 R CA 1.366 57.448 56.100 -0.030 0.000 1.085 119 R CB -0.020 30.268 30.300 -0.019 0.000 0.963 119 R HN 0.895 nan 8.270 nan 0.000 0.426 120 G N 2.094 110.893 108.800 -0.003 0.000 2.258 120 G HA2 -0.258 3.659 3.960 -0.072 0.000 0.233 120 G HA3 -0.258 3.659 3.960 -0.072 0.000 0.233 120 G C -0.271 174.654 174.900 0.042 0.000 1.006 120 G CA 0.023 45.137 45.100 0.023 0.000 0.620 120 G HN 0.542 nan 8.290 nan 0.000 0.511 121 V N 2.386 122.307 119.914 0.010 0.000 2.368 121 V HA 0.652 4.729 4.120 -0.072 0.000 0.266 121 V C 0.713 176.825 176.094 0.030 0.000 1.045 121 V CA -0.216 62.102 62.300 0.031 0.000 0.899 121 V CB 0.917 32.675 31.823 -0.108 0.000 1.006 121 V HN 0.450 nan 8.190 nan 0.000 0.470 122 R N 2.275 122.833 120.500 0.095 0.000 2.856 122 R HA 0.594 4.891 4.340 -0.072 0.000 0.258 122 R C 0.464 176.841 176.300 0.127 0.000 1.066 122 R CA -0.901 55.222 56.100 0.037 0.000 1.045 122 R CB 0.411 30.751 30.300 0.065 0.000 1.178 122 R HN 0.740 nan 8.270 nan 0.000 0.499 123 H N -1.303 117.801 119.070 0.057 0.000 2.655 123 H HA -0.157 4.359 4.556 -0.067 0.000 0.313 123 H C 0.124 175.517 175.328 0.108 0.000 1.141 123 H CA 0.829 56.918 56.048 0.068 0.000 1.138 123 H CB -1.444 28.349 29.762 0.051 0.000 1.446 123 H HN 0.799 nan 8.280 nan 0.000 0.415 124 G N 0.170 109.063 108.800 0.154 0.000 2.406 124 G HA2 0.305 4.222 3.960 -0.072 0.000 0.251 124 G HA3 0.305 4.222 3.960 -0.072 0.000 0.251 124 G C -0.403 174.593 174.900 0.161 0.000 1.271 124 G CA -0.032 45.163 45.100 0.158 0.000 0.859 124 G HN 0.541 nan 8.290 nan 0.000 0.540 125 H N 0.980 120.101 119.070 0.085 0.000 2.954 125 H HA 0.545 5.060 4.556 -0.067 0.000 0.361 125 H C -1.591 173.771 175.328 0.056 0.000 1.122 125 H CA -0.848 55.234 56.048 0.056 0.000 1.217 125 H CB 1.910 31.706 29.762 0.055 0.000 1.776 125 H HN 0.521 nan 8.280 nan 0.000 0.533 126 L N 3.989 124.846 121.223 -0.609 0.000 2.349 126 L HA 0.428 4.725 4.340 -0.072 0.000 0.278 126 L C -1.161 175.512 176.870 -0.329 0.000 0.996 126 L CA -0.265 54.404 54.840 -0.285 0.000 0.825 126 L CB 1.745 43.698 42.059 -0.177 0.000 1.243 126 L HN 0.779 nan 8.230 nan 0.000 0.412 127 Q N 5.152 124.929 119.800 -0.039 0.000 2.394 127 Q HA 0.393 4.690 4.340 -0.072 0.000 0.259 127 Q C -1.471 174.563 176.000 0.056 0.000 1.021 127 Q CA -0.597 55.243 55.803 0.062 0.000 0.805 127 Q CB 1.052 29.895 28.738 0.175 0.000 1.226 127 Q HN 0.838 nan 8.270 nan 0.000 0.476 128 C N 4.958 124.280 119.300 0.036 0.000 2.415 128 C HA 0.368 4.784 4.460 -0.072 0.000 0.369 128 C C 0.347 175.375 174.990 0.064 0.000 1.279 128 C CA -0.459 58.588 59.018 0.049 0.000 1.886 128 C CB -0.481 27.274 27.740 0.024 0.000 2.468 128 C HN 0.760 nan 8.230 nan 0.000 0.553 129 L N 6.431 127.709 121.223 0.093 0.000 2.581 129 L HA 0.278 4.574 4.340 -0.072 0.000 0.241 129 L C -1.987 174.951 176.870 0.114 0.000 1.265 129 L CA -1.234 53.663 54.840 0.094 0.000 0.954 129 L CB 0.365 42.485 42.059 0.102 0.000 1.269 129 L HN 0.484 nan 8.230 nan 0.000 0.475 130 P HA -0.057 nan 4.420 nan 0.000 0.269 130 P C -0.249 177.101 177.300 0.083 0.000 1.209 130 P CA -0.267 62.878 63.100 0.074 0.000 0.776 130 P CB 0.777 32.503 31.700 0.043 0.000 0.876 131 K N 2.288 122.744 120.400 0.095 0.000 2.476 131 K HA -0.125 4.152 4.320 -0.072 0.000 0.273 131 K C 0.325 176.959 176.600 0.057 0.000 1.056 131 K CA 0.730 57.072 56.287 0.091 0.000 1.150 131 K CB 0.040 32.587 32.500 0.078 0.000 0.838 131 K HN 0.430 nan 8.250 nan 0.000 0.486 132 E N 2.235 122.463 120.200 0.046 0.000 2.319 132 E HA 0.337 4.644 4.350 -0.072 0.000 0.268 132 E C -0.173 176.441 176.600 0.022 0.000 1.050 132 E CA 0.804 57.221 56.400 0.028 0.000 0.878 132 E CB 0.926 30.635 29.700 0.016 0.000 1.066 132 E HN 0.856 nan 8.360 nan 0.000 0.406 133 D N 0.000 120.410 120.400 0.017 0.000 6.856 133 D HA 0.000 4.597 4.640 -0.072 0.000 0.175 133 D CA 0.000 54.008 54.000 0.014 0.000 0.868 133 D CB 0.000 40.809 40.800 0.014 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683