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 1oux_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 T N 2.663 117.198 114.554 -0.031 0.000 2.930 2 T HA 0.468 4.817 4.350 -0.001 0.000 0.306 2 T C -0.254 174.406 174.700 -0.067 0.000 1.045 2 T CA 0.313 62.385 62.100 -0.047 0.000 1.134 2 T CB 0.246 69.079 68.868 -0.058 0.000 0.961 2 T HN 0.517 nan 8.240 nan 0.000 0.545 3 Q N 0.507 120.261 119.800 -0.077 0.000 2.389 3 Q HA 0.529 4.868 4.340 -0.001 0.000 0.277 3 Q C 0.757 176.662 176.000 -0.158 0.000 1.082 3 Q CA -0.370 55.374 55.803 -0.099 0.000 0.810 3 Q CB 2.075 30.795 28.738 -0.030 0.000 1.374 3 Q HN 0.990 nan 8.270 nan 0.000 0.422 4 G N 0.281 108.904 108.800 -0.295 0.000 2.157 4 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.239 4 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.239 4 G C -0.245 174.276 174.900 -0.632 0.000 0.982 4 G CA 0.141 45.028 45.100 -0.354 0.000 0.650 4 G HN 0.352 nan 8.290 nan 0.000 0.527 5 V N 0.865 120.317 119.914 -0.771 0.000 2.435 5 V HA 0.831 4.950 4.120 -0.001 0.000 0.290 5 V C -0.394 175.223 176.094 -0.795 0.000 1.030 5 V CA -0.594 61.360 62.300 -0.576 0.000 0.881 5 V CB 1.245 32.903 31.823 -0.274 0.000 0.983 5 V HN 0.235 nan 8.190 nan 0.000 0.445 6 F N 1.104 121.039 119.950 -0.026 0.000 2.569 6 F HA 0.517 5.044 4.527 -0.001 0.000 0.312 6 F C 0.368 176.110 175.800 -0.097 0.000 1.109 6 F CA -0.731 57.251 58.000 -0.029 0.000 0.919 6 F CB 2.192 41.187 39.000 -0.009 0.000 1.211 6 F HN 0.247 nan 8.300 nan 0.000 0.446 7 T N 4.697 119.320 114.554 0.116 0.000 2.781 7 T HA 0.570 4.919 4.350 -0.001 0.000 0.305 7 T C -0.316 174.334 174.700 -0.083 0.000 1.001 7 T CA -0.333 61.763 62.100 -0.006 0.000 0.950 7 T CB 0.135 69.011 68.868 0.013 0.000 0.955 7 T HN 0.144 nan 8.240 nan 0.000 0.471 8 L N 5.836 126.889 121.223 -0.284 0.000 2.387 8 L HA 0.528 4.867 4.340 -0.001 0.000 0.266 8 L C -1.761 174.912 176.870 -0.329 0.000 1.059 8 L CA -2.325 52.182 54.840 -0.554 0.000 0.801 8 L CB 0.161 41.609 42.059 -1.019 0.000 1.223 8 L HN 0.357 nan 8.230 nan 0.000 0.456 9 P HA 0.093 nan 4.420 nan 0.000 0.269 9 P C -0.935 176.277 177.300 -0.146 0.000 1.209 9 P CA -0.411 62.610 63.100 -0.132 0.000 0.776 9 P CB 0.569 32.237 31.700 -0.054 0.000 0.876 10 A N 3.289 126.061 122.820 -0.080 0.000 2.520 10 A HA 0.007 4.326 4.320 -0.001 0.000 0.235 10 A C 0.940 178.497 177.584 -0.045 0.000 1.065 10 A CA -0.068 51.933 52.037 -0.060 0.000 0.764 10 A CB -0.820 18.160 19.000 -0.034 0.000 1.002 10 A HN 0.733 nan 8.150 nan 0.000 0.502 11 N N 0.186 118.868 118.700 -0.030 0.000 2.707 11 N HA -0.141 4.599 4.740 -0.001 0.000 0.253 11 N C -0.522 174.984 175.510 -0.006 0.000 0.998 11 N CA 1.659 54.703 53.050 -0.010 0.000 0.751 11 N CB -1.314 37.169 38.487 -0.006 0.000 0.920 11 N HN 0.702 nan 8.380 nan 0.000 0.539 12 T N 0.550 115.096 114.554 -0.013 0.000 2.841 12 T HA 0.374 4.723 4.350 -0.001 0.000 0.283 12 T C 0.646 175.390 174.700 0.073 0.000 1.000 12 T CA -0.729 61.371 62.100 -0.000 0.000 0.977 12 T CB 2.067 70.889 68.868 -0.075 0.000 0.979 12 T HN 0.052 nan 8.240 nan 0.000 0.446 13 R N 1.921 122.466 120.500 0.074 0.000 2.441 13 R HA 0.602 4.942 4.340 -0.001 0.000 0.284 13 R C -0.627 175.780 176.300 0.178 0.000 1.070 13 R CA -0.335 55.803 56.100 0.064 0.000 1.047 13 R CB 0.463 30.762 30.300 -0.001 0.000 1.016 13 R HN 0.641 nan 8.270 nan 0.000 0.477 14 F N -1.855 118.098 119.950 0.004 0.000 2.643 14 F HA 0.709 5.235 4.527 -0.001 0.000 0.314 14 F C -0.286 175.561 175.800 0.077 0.000 1.096 14 F CA -1.469 56.575 58.000 0.074 0.000 0.953 14 F CB 1.071 40.094 39.000 0.039 0.000 1.345 14 F HN 0.475 nan 8.300 nan 0.000 0.468 15 G N 0.520 109.452 108.800 0.220 0.000 2.388 15 G HA2 0.579 4.539 3.960 -0.001 0.000 0.330 15 G HA3 0.579 4.539 3.960 -0.001 0.000 0.330 15 G C -1.996 173.048 174.900 0.241 0.000 1.142 15 G CA -1.073 44.082 45.100 0.092 0.000 0.908 15 G HN 0.967 nan 8.290 nan 0.000 0.473 16 V N 1.633 121.656 119.914 0.182 0.000 2.588 16 V HA 0.841 4.960 4.120 -0.001 0.000 0.304 16 V C -0.554 175.652 176.094 0.187 0.000 1.042 16 V CA -0.290 62.188 62.300 0.298 0.000 0.877 16 V CB 2.132 34.203 31.823 0.412 0.000 0.996 16 V HN 0.837 nan 8.190 nan 0.000 0.425 17 T N 5.746 120.361 114.554 0.101 0.000 2.916 17 T HA 0.814 5.164 4.350 -0.001 0.000 0.298 17 T C -0.617 173.957 174.700 -0.211 0.000 1.031 17 T CA -0.095 61.886 62.100 -0.197 0.000 0.993 17 T CB 1.675 70.400 68.868 -0.238 0.000 1.045 17 T HN 1.130 nan 8.240 nan 0.000 0.454 18 A N 2.454 125.007 122.820 -0.445 0.000 2.350 18 A HA 0.923 5.242 4.320 -0.001 0.000 0.324 18 A C -1.389 175.908 177.584 -0.478 0.000 1.118 18 A CA -0.637 51.263 52.037 -0.228 0.000 0.783 18 A CB 0.701 19.732 19.000 0.051 0.000 1.236 18 A HN 0.686 nan 8.150 nan 0.000 0.457 19 F N 0.600 120.568 119.950 0.029 0.000 2.546 19 F HA 0.705 5.232 4.527 -0.001 0.000 0.320 19 F C 0.548 176.368 175.800 0.034 0.000 1.076 19 F CA -0.368 57.643 58.000 0.018 0.000 0.928 19 F CB 2.496 41.511 39.000 0.024 0.000 1.189 19 F HN 0.717 nan 8.300 nan 0.000 0.465 20 A N 2.096 125.034 122.820 0.198 0.000 2.355 20 A HA 0.735 5.055 4.320 -0.001 0.000 0.317 20 A C -0.860 176.787 177.584 0.104 0.000 1.094 20 A CA -0.658 51.455 52.037 0.125 0.000 0.764 20 A CB 0.876 19.924 19.000 0.079 0.000 1.230 20 A HN 0.775 nan 8.150 nan 0.000 0.448 21 N N 1.164 119.911 118.700 0.078 0.000 2.697 21 N HA 0.322 5.062 4.740 -0.001 0.000 0.253 21 N C -1.310 174.220 175.510 0.033 0.000 1.604 21 N CA 0.030 53.112 53.050 0.052 0.000 0.772 21 N CB 1.431 39.946 38.487 0.047 0.000 1.267 21 N HN 0.592 nan 8.380 nan 0.000 0.510 22 S N -0.674 115.044 115.700 0.029 0.000 2.567 22 S HA 0.253 4.723 4.470 -0.001 0.000 0.270 22 S C 0.744 175.353 174.600 0.016 0.000 1.152 22 S CA -0.356 57.854 58.200 0.017 0.000 0.835 22 S CB 0.912 64.120 63.200 0.014 0.000 1.115 22 S HN 0.244 nan 8.310 nan 0.000 0.459 23 S N 1.436 117.141 115.700 0.009 0.000 2.489 23 S HA 0.260 4.730 4.470 -0.001 0.000 0.228 23 S C 0.963 175.569 174.600 0.010 0.000 0.995 23 S CA 0.393 58.599 58.200 0.009 0.000 0.934 23 S CB -0.488 62.715 63.200 0.005 0.000 0.771 23 S HN 1.068 nan 8.310 nan 0.000 0.522 24 G N 0.934 109.739 108.800 0.009 0.000 2.389 24 G HA2 0.483 4.443 3.960 -0.001 0.000 0.317 24 G HA3 0.483 4.443 3.960 -0.001 0.000 0.317 24 G C -0.611 174.299 174.900 0.017 0.000 1.137 24 G CA -0.595 44.511 45.100 0.010 0.000 0.870 24 G HN 0.182 nan 8.290 nan 0.000 0.496 25 T N 3.012 117.577 114.554 0.018 0.000 2.817 25 T HA 0.130 4.479 4.350 -0.001 0.000 0.295 25 T C 0.263 174.981 174.700 0.030 0.000 0.958 25 T CA 0.139 62.253 62.100 0.025 0.000 1.157 25 T CB 0.599 69.480 68.868 0.022 0.000 0.898 25 T HN 0.378 nan 8.240 nan 0.000 0.536 26 Q N 2.356 122.181 119.800 0.041 0.000 2.230 26 Q HA 0.417 4.757 4.340 -0.001 0.000 0.248 26 Q C -0.198 175.838 176.000 0.061 0.000 0.915 26 Q CA -0.175 55.660 55.803 0.052 0.000 0.900 26 Q CB 1.587 30.365 28.738 0.067 0.000 1.229 26 Q HN 0.539 nan 8.270 nan 0.000 0.439 27 T N 1.402 115.991 114.554 0.059 0.000 2.906 27 T HA 0.399 4.748 4.350 -0.001 0.000 0.302 27 T C -0.590 174.148 174.700 0.064 0.000 1.002 27 T CA -0.410 61.724 62.100 0.058 0.000 0.988 27 T CB 1.038 69.926 68.868 0.034 0.000 0.972 27 T HN 0.209 nan 8.240 nan 0.000 0.447 28 V N 4.709 124.675 119.914 0.087 0.000 2.370 28 V HA 0.468 4.587 4.120 -0.001 0.000 0.283 28 V C -0.241 175.847 176.094 -0.012 0.000 1.023 28 V CA -0.940 61.412 62.300 0.087 0.000 0.857 28 V CB 1.403 33.346 31.823 0.201 0.000 0.985 28 V HN 0.791 nan 8.190 nan 0.000 0.443 29 N N 2.937 121.628 118.700 -0.014 0.000 2.372 29 N HA 0.644 5.384 4.740 -0.001 0.000 0.291 29 N C -1.064 174.425 175.510 -0.035 0.000 1.024 29 N CA -0.494 52.517 53.050 -0.064 0.000 0.873 29 N CB 2.357 40.821 38.487 -0.037 0.000 1.206 29 N HN 0.414 nan 8.380 nan 0.000 0.486 30 V N 2.977 122.846 119.914 -0.076 0.000 2.326 30 V HA 0.374 4.494 4.120 -0.001 0.000 0.281 30 V C -0.732 175.371 176.094 0.015 0.000 1.015 30 V CA -0.711 61.593 62.300 0.007 0.000 0.823 30 V CB 0.582 32.418 31.823 0.021 0.000 1.009 30 V HN 0.460 nan 8.190 nan 0.000 0.436 31 L N 5.754 126.997 121.223 0.034 0.000 2.307 31 L HA 0.596 4.936 4.340 -0.001 0.000 0.282 31 L C -0.053 176.847 176.870 0.050 0.000 1.051 31 L CA -0.094 54.761 54.840 0.025 0.000 0.804 31 L CB 1.759 43.822 42.059 0.006 0.000 1.197 31 L HN 0.369 nan 8.230 nan 0.000 0.431 32 V N 3.196 123.138 119.914 0.048 0.000 2.407 32 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 32 V C 0.334 176.440 176.094 0.022 0.000 1.018 32 V CA -0.746 61.589 62.300 0.058 0.000 0.842 32 V CB 1.177 33.061 31.823 0.103 0.000 0.996 32 V HN 0.882 nan 8.190 nan 0.000 0.426 33 N N 5.009 123.711 118.700 0.004 0.000 2.740 33 N HA -0.235 4.505 4.740 -0.001 0.000 0.248 33 N C 0.589 176.095 175.510 -0.007 0.000 1.062 33 N CA 1.084 54.130 53.050 -0.006 0.000 0.704 33 N CB -1.028 37.456 38.487 -0.004 0.000 0.968 33 N HN 0.891 nan 8.380 nan 0.000 0.547 34 N N -2.135 116.560 118.700 -0.007 0.000 2.878 34 N HA -0.202 4.537 4.740 -0.001 0.000 0.247 34 N C -1.250 174.256 175.510 -0.008 0.000 1.021 34 N CA 1.589 54.633 53.050 -0.010 0.000 0.873 34 N CB -1.057 37.423 38.487 -0.012 0.000 1.128 34 N HN 0.797 nan 8.380 nan 0.000 0.571 35 E N 0.402 120.599 120.200 -0.004 0.000 2.234 35 E HA 0.271 4.621 4.350 -0.001 0.000 0.266 35 E C -0.541 176.054 176.600 -0.008 0.000 0.877 35 E CA -0.493 55.903 56.400 -0.008 0.000 0.758 35 E CB 1.341 31.037 29.700 -0.007 0.000 1.170 35 E HN -0.051 nan 8.360 nan 0.000 0.415 36 T N 1.881 116.424 114.554 -0.018 0.000 2.871 36 T HA 0.096 4.446 4.350 -0.001 0.000 0.296 36 T C 0.778 175.455 174.700 -0.037 0.000 0.998 36 T CA 0.305 62.386 62.100 -0.031 0.000 1.162 36 T CB 0.726 69.569 68.868 -0.043 0.000 0.947 36 T HN 0.627 nan 8.240 nan 0.000 0.536 37 A N 2.388 125.182 122.820 -0.043 0.000 2.259 37 A HA 0.730 5.049 4.320 -0.001 0.000 0.213 37 A C 0.886 178.410 177.584 -0.102 0.000 1.209 37 A CA 0.339 52.347 52.037 -0.049 0.000 0.910 37 A CB 0.513 19.506 19.000 -0.012 0.000 0.946 37 A HN 0.998 nan 8.150 nan 0.000 0.497 38 A N -1.228 121.493 122.820 -0.165 0.000 2.589 38 A HA 0.676 4.995 4.320 -0.001 0.000 0.296 38 A C -0.842 176.467 177.584 -0.458 0.000 1.062 38 A CA -0.255 51.584 52.037 -0.330 0.000 0.686 38 A CB 0.945 19.695 19.000 -0.417 0.000 1.282 38 A HN 0.154 nan 8.150 nan 0.000 0.404 39 T N 1.651 115.872 114.554 -0.556 0.000 2.991 39 T HA 0.657 5.006 4.350 -0.001 0.000 0.303 39 T C -1.398 173.062 174.700 -0.400 0.000 1.015 39 T CA -0.065 61.776 62.100 -0.431 0.000 1.007 39 T CB 0.393 69.157 68.868 -0.173 0.000 1.034 39 T HN 0.405 nan 8.240 nan 0.000 0.446 40 F N 1.131 121.084 119.950 0.004 0.000 2.561 40 F HA 0.868 5.395 4.527 -0.001 0.000 0.321 40 F C 0.595 176.395 175.800 0.000 0.000 1.065 40 F CA -1.108 56.888 58.000 -0.006 0.000 0.934 40 F CB 2.192 41.182 39.000 -0.017 0.000 1.215 40 F HN 0.502 nan 8.300 nan 0.000 0.471 41 S N -0.135 115.686 115.700 0.202 0.000 2.547 41 S HA 0.878 5.347 4.470 -0.001 0.000 0.270 41 S C -0.817 173.829 174.600 0.076 0.000 1.150 41 S CA 0.021 58.288 58.200 0.110 0.000 0.850 41 S CB 1.749 64.993 63.200 0.073 0.000 1.118 41 S HN 1.405 nan 8.310 nan 0.000 0.461 42 G N 1.646 110.479 108.800 0.056 0.000 2.328 42 G HA2 0.461 4.421 3.960 -0.001 0.000 0.295 42 G HA3 0.461 4.421 3.960 -0.001 0.000 0.295 42 G C -2.390 172.530 174.900 0.035 0.000 1.413 42 G CA -0.386 44.736 45.100 0.037 0.000 0.817 42 G HN 0.628 nan 8.290 nan 0.000 0.546 43 Q N 0.288 120.105 119.800 0.028 0.000 2.337 43 Q HA 0.641 4.981 4.340 -0.001 0.000 0.260 43 Q C -1.381 174.635 176.000 0.026 0.000 0.982 43 Q CA -0.527 55.292 55.803 0.027 0.000 0.734 43 Q CB 1.453 30.203 28.738 0.022 0.000 1.272 43 Q HN 1.024 nan 8.270 nan 0.000 0.461 44 S N 1.748 117.468 115.700 0.032 0.000 2.537 44 S HA 0.589 5.059 4.470 -0.001 0.000 0.270 44 S C -0.136 174.486 174.600 0.036 0.000 1.142 44 S CA 0.066 58.285 58.200 0.033 0.000 0.870 44 S CB 1.422 64.646 63.200 0.039 0.000 1.112 44 S HN 0.580 nan 8.310 nan 0.000 0.466 45 T N 0.122 114.694 114.554 0.030 0.000 3.182 45 T HA 0.377 4.726 4.350 -0.001 0.000 0.277 45 T C 0.280 174.997 174.700 0.028 0.000 1.013 45 T CA -0.305 61.811 62.100 0.027 0.000 0.900 45 T CB -0.750 68.129 68.868 0.018 0.000 1.098 45 T HN 0.585 nan 8.240 nan 0.000 0.543 46 N N 1.338 120.059 118.700 0.035 0.000 2.497 46 N HA 0.144 4.884 4.740 -0.001 0.000 0.284 46 N C -0.065 175.476 175.510 0.053 0.000 1.459 46 N CA -0.231 52.840 53.050 0.034 0.000 0.899 46 N CB 0.001 38.504 38.487 0.028 0.000 1.316 46 N HN 0.190 nan 8.380 nan 0.000 0.500 47 N N 0.569 119.313 118.700 0.072 0.000 2.725 47 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 47 N C -0.572 175.056 175.510 0.197 0.000 1.103 47 N CA 0.728 53.854 53.050 0.127 0.000 0.707 47 N CB -1.072 37.454 38.487 0.064 0.000 1.043 47 N HN 0.498 nan 8.380 nan 0.000 0.553 48 A N -0.395 122.500 122.820 0.125 0.000 2.546 48 A HA 0.315 4.635 4.320 -0.001 0.000 0.243 48 A C 0.716 178.337 177.584 0.061 0.000 1.063 48 A CA 0.058 52.146 52.037 0.085 0.000 0.757 48 A CB 0.479 19.502 19.000 0.038 0.000 0.991 48 A HN 0.342 nan 8.150 nan 0.000 0.503 49 V N 5.907 125.810 119.914 -0.017 0.000 2.302 49 V HA -0.027 4.093 4.120 -0.001 0.000 0.244 49 V C 1.520 177.458 176.094 -0.260 0.000 1.160 49 V CA 0.701 62.834 62.300 -0.278 0.000 1.127 49 V CB -1.013 30.639 31.823 -0.287 0.000 1.253 49 V HN 0.832 nan 8.190 nan 0.000 0.496 50 I N 0.943 121.377 120.570 -0.227 0.000 3.010 50 I HA 0.310 4.480 4.170 -0.001 0.000 0.271 50 I C 0.887 176.839 176.117 -0.275 0.000 1.293 50 I CA 0.860 62.061 61.300 -0.165 0.000 1.452 50 I CB -0.246 37.720 38.000 -0.057 0.000 1.082 50 I HN 0.577 nan 8.210 nan 0.000 0.484 51 G N -0.403 108.058 108.800 -0.565 0.000 2.404 51 G HA2 0.450 4.410 3.960 -0.001 0.000 0.298 51 G HA3 0.450 4.410 3.960 -0.001 0.000 0.298 51 G C -1.344 172.753 174.900 -1.337 0.000 1.577 51 G CA -0.049 44.463 45.100 -0.980 0.000 0.847 51 G HN 0.099 nan 8.290 nan 0.000 0.598 52 T N -0.761 113.198 114.554 -0.993 0.000 2.942 52 T HA 0.728 5.078 4.350 -0.001 0.000 0.327 52 T C -1.402 173.229 174.700 -0.116 0.000 1.360 52 T CA -0.336 61.447 62.100 -0.529 0.000 1.055 52 T CB 1.937 70.621 68.868 -0.307 0.000 1.261 52 T HN 1.088 nan 8.240 nan 0.000 0.485 53 Q N 2.260 122.105 119.800 0.074 0.000 2.594 53 Q HA 0.586 4.926 4.340 -0.001 0.000 0.278 53 Q C -2.087 173.903 176.000 -0.018 0.000 0.961 53 Q CA -0.760 55.099 55.803 0.093 0.000 0.844 53 Q CB 1.921 30.802 28.738 0.237 0.000 1.475 53 Q HN 0.549 nan 8.270 nan 0.000 0.389 54 V N 4.126 123.990 119.914 -0.083 0.000 2.407 54 V HA 0.501 4.620 4.120 -0.001 0.000 0.278 54 V C -0.085 175.840 176.094 -0.282 0.000 1.037 54 V CA -0.277 61.914 62.300 -0.183 0.000 0.900 54 V CB 0.959 32.715 31.823 -0.111 0.000 0.983 54 V HN 0.640 nan 8.190 nan 0.000 0.459 55 L N 3.610 124.479 121.223 -0.589 0.000 2.256 55 L HA 0.667 5.006 4.340 -0.001 0.000 0.261 55 L C -0.238 176.314 176.870 -0.530 0.000 1.022 55 L CA -0.809 53.678 54.840 -0.588 0.000 0.828 55 L CB 2.115 43.732 42.059 -0.735 0.000 1.374 55 L HN 0.533 nan 8.230 nan 0.000 0.436 56 N N -0.522 118.064 118.700 -0.190 0.000 2.342 56 N HA 0.128 4.867 4.740 -0.001 0.000 0.293 56 N C 0.430 176.062 175.510 0.203 0.000 1.026 56 N CA -0.157 52.901 53.050 0.013 0.000 0.857 56 N CB 2.084 40.567 38.487 -0.007 0.000 1.256 56 N HN 0.651 nan 8.380 nan 0.000 0.484 57 S N 1.718 117.584 115.700 0.275 0.000 2.547 57 S HA 0.101 4.570 4.470 -0.001 0.000 0.235 57 S C 1.179 175.804 174.600 0.042 0.000 0.980 57 S CA 0.525 58.814 58.200 0.147 0.000 0.941 57 S CB -0.734 62.412 63.200 -0.089 0.000 0.763 57 S HN 1.022 nan 8.310 nan 0.000 0.532 58 G N 1.428 110.250 108.800 0.037 0.000 2.749 58 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.242 58 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.242 58 G C 0.763 175.658 174.900 -0.009 0.000 1.364 58 G CA 0.549 45.656 45.100 0.011 0.000 0.888 58 G HN 1.214 nan 8.290 nan 0.000 0.566 59 S N -0.922 114.773 115.700 -0.009 0.000 2.402 59 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 59 S C 2.621 177.208 174.600 -0.021 0.000 1.021 59 S CA 2.374 60.565 58.200 -0.014 0.000 0.974 59 S CB -0.551 62.643 63.200 -0.010 0.000 0.800 59 S HN 2.219 nan 8.310 nan 0.000 0.484 60 S N 1.045 116.731 115.700 -0.023 0.000 2.414 60 S HA 0.326 4.795 4.470 -0.001 0.000 0.227 60 S C 1.969 176.540 174.600 -0.048 0.000 1.022 60 S CA 0.863 59.046 58.200 -0.029 0.000 0.958 60 S CB -1.181 62.004 63.200 -0.025 0.000 0.797 60 S HN 1.535 nan 8.310 nan 0.000 0.493 61 G N 1.443 110.205 108.800 -0.063 0.000 2.189 61 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 61 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 61 G C 0.016 174.833 174.900 -0.137 0.000 0.975 61 G CA 0.574 45.602 45.100 -0.119 0.000 0.644 61 G HN 0.810 nan 8.290 nan 0.000 0.537 62 K N 0.529 120.878 120.400 -0.084 0.000 2.297 62 K HA 0.525 4.845 4.320 -0.001 0.000 0.286 62 K C -0.328 176.229 176.600 -0.071 0.000 1.053 62 K CA -0.385 55.859 56.287 -0.072 0.000 0.940 62 K CB 0.779 33.252 32.500 -0.045 0.000 1.019 62 K HN 0.065 nan 8.250 nan 0.000 0.475 63 V N 4.612 124.481 119.914 -0.075 0.000 2.588 63 V HA 0.299 4.419 4.120 -0.001 0.000 0.304 63 V C -0.801 175.302 176.094 0.015 0.000 1.042 63 V CA -0.827 61.449 62.300 -0.039 0.000 0.877 63 V CB 1.611 33.330 31.823 -0.173 0.000 0.996 63 V HN 0.844 nan 8.190 nan 0.000 0.425 64 Q N 2.831 122.647 119.800 0.027 0.000 2.323 64 Q HA 0.714 5.053 4.340 -0.001 0.000 0.271 64 Q C -1.980 174.050 176.000 0.051 0.000 1.048 64 Q CA -0.496 55.304 55.803 -0.006 0.000 0.792 64 Q CB 2.545 31.260 28.738 -0.038 0.000 1.280 64 Q HN 0.582 nan 8.270 nan 0.000 0.441 65 V N 3.994 123.946 119.914 0.063 0.000 2.398 65 V HA 0.392 4.512 4.120 -0.001 0.000 0.286 65 V C -0.599 175.533 176.094 0.063 0.000 1.026 65 V CA -0.489 61.877 62.300 0.109 0.000 0.868 65 V CB 1.573 33.521 31.823 0.208 0.000 0.982 65 V HN 0.797 nan 8.190 nan 0.000 0.443 66 Q N 3.212 123.045 119.800 0.055 0.000 2.340 66 Q HA 0.720 5.059 4.340 -0.001 0.000 0.268 66 Q C -1.464 174.568 176.000 0.053 0.000 1.031 66 Q CA -0.664 55.163 55.803 0.040 0.000 0.804 66 Q CB 3.009 31.757 28.738 0.018 0.000 1.286 66 Q HN 0.561 nan 8.270 nan 0.000 0.448 67 V N 1.910 121.858 119.914 0.056 0.000 2.487 67 V HA 0.599 4.718 4.120 -0.001 0.000 0.298 67 V C -0.561 175.559 176.094 0.043 0.000 1.028 67 V CA -0.522 61.815 62.300 0.061 0.000 0.860 67 V CB 1.741 33.613 31.823 0.082 0.000 0.991 67 V HN 0.894 nan 8.190 nan 0.000 0.427 68 S N 3.705 119.427 115.700 0.036 0.000 2.548 68 S HA 0.882 5.351 4.470 -0.001 0.000 0.286 68 S C -1.202 173.413 174.600 0.024 0.000 1.098 68 S CA -0.774 57.441 58.200 0.025 0.000 0.930 68 S CB 2.172 65.383 63.200 0.018 0.000 1.070 68 S HN 0.422 nan 8.310 nan 0.000 0.480 69 V N 1.891 121.815 119.914 0.017 0.000 2.483 69 V HA 0.682 4.801 4.120 -0.001 0.000 0.297 69 V C 0.788 176.888 176.094 0.010 0.000 1.027 69 V CA 0.078 62.387 62.300 0.014 0.000 0.855 69 V CB 0.238 32.066 31.823 0.009 0.000 0.995 69 V HN 1.587 nan 8.190 nan 0.000 0.424 70 N N 2.702 121.408 118.700 0.011 0.000 2.725 70 N HA -0.017 4.723 4.740 -0.001 0.000 0.251 70 N C 1.705 177.219 175.510 0.006 0.000 1.031 70 N CA 1.589 54.644 53.050 0.008 0.000 0.720 70 N CB -1.475 37.015 38.487 0.006 0.000 0.930 70 N HN 2.578 nan 8.380 nan 0.000 0.543 71 G N -3.222 105.583 108.800 0.007 0.000 2.234 71 G HA2 0.008 3.968 3.960 -0.001 0.000 0.260 71 G HA3 0.008 3.968 3.960 -0.001 0.000 0.260 71 G C 0.273 175.176 174.900 0.006 0.000 0.987 71 G CA 1.453 46.556 45.100 0.006 0.000 0.625 71 G HN 2.057 nan 8.290 nan 0.000 0.532 72 R N 0.809 121.312 120.500 0.006 0.000 2.294 72 R HA 0.649 4.988 4.340 -0.001 0.000 0.319 72 R C -2.690 173.615 176.300 0.009 0.000 0.984 72 R CA -1.253 54.850 56.100 0.006 0.000 0.861 72 R CB 0.798 31.099 30.300 0.003 0.000 1.104 72 R HN 0.203 nan 8.270 nan 0.000 0.451 73 P HA 0.211 nan 4.420 nan 0.000 0.271 73 P C -0.786 176.524 177.300 0.016 0.000 1.216 73 P CA 0.167 63.276 63.100 0.016 0.000 0.771 73 P CB 0.884 32.593 31.700 0.015 0.000 0.864 74 S N 1.236 116.949 115.700 0.022 0.000 2.646 74 S HA 0.220 4.690 4.470 -0.001 0.000 0.276 74 S C -0.191 174.435 174.600 0.043 0.000 1.222 74 S CA -0.467 57.743 58.200 0.017 0.000 1.014 74 S CB 0.436 63.644 63.200 0.014 0.000 0.991 74 S HN 0.462 nan 8.310 nan 0.000 0.533 75 D N 0.940 121.370 120.400 0.050 0.000 2.351 75 D HA 0.336 4.976 4.640 -0.001 0.000 0.251 75 D C -0.800 175.635 176.300 0.224 0.000 1.137 75 D CA 0.000 54.079 54.000 0.131 0.000 0.879 75 D CB 0.315 41.222 40.800 0.178 0.000 1.181 75 D HN 0.274 nan 8.370 nan 0.000 0.448 76 L N 3.219 124.551 121.223 0.182 0.000 2.334 76 L HA 0.656 4.995 4.340 -0.001 0.000 0.272 76 L C -0.416 176.529 176.870 0.125 0.000 1.020 76 L CA -1.305 53.640 54.840 0.175 0.000 0.812 76 L CB 1.714 43.833 42.059 0.100 0.000 1.264 76 L HN 0.284 nan 8.230 nan 0.000 0.439 77 V N -0.798 119.179 119.914 0.105 0.000 2.841 77 V HA 0.964 5.083 4.120 -0.001 0.000 0.310 77 V C -0.448 175.691 176.094 0.075 0.000 1.090 77 V CA -0.362 61.941 62.300 0.005 0.000 0.930 77 V CB 1.609 33.343 31.823 -0.147 0.000 1.014 77 V HN 0.938 nan 8.190 nan 0.000 0.425 78 S N 1.853 117.599 115.700 0.077 0.000 2.636 78 S HA 1.032 5.501 4.470 -0.001 0.000 0.268 78 S C -0.612 174.099 174.600 0.185 0.000 1.159 78 S CA -0.251 58.057 58.200 0.181 0.000 0.815 78 S CB 1.403 64.754 63.200 0.252 0.000 1.130 78 S HN 2.794 nan 8.310 nan 0.000 0.471 79 A N 0.305 123.301 122.820 0.294 0.000 2.549 79 A HA 0.732 5.051 4.320 -0.001 0.000 0.291 79 A C -1.816 175.906 177.584 0.230 0.000 1.034 79 A CA -0.611 51.568 52.037 0.237 0.000 0.655 79 A CB 1.206 20.271 19.000 0.107 0.000 1.299 79 A HN 0.991 nan 8.150 nan 0.000 0.427 80 Q N 0.340 120.246 119.800 0.176 0.000 2.337 80 Q HA 0.681 5.021 4.340 -0.001 0.000 0.266 80 Q C -1.199 174.825 176.000 0.040 0.000 1.023 80 Q CA -0.768 55.078 55.803 0.072 0.000 0.829 80 Q CB 2.045 30.863 28.738 0.135 0.000 1.306 80 Q HN 1.600 nan 8.270 nan 0.000 0.449 81 V N 1.599 121.517 119.914 0.007 0.000 2.735 81 V HA 0.709 4.829 4.120 -0.001 0.000 0.310 81 V C -0.768 175.329 176.094 0.006 0.000 1.061 81 V CA -0.756 61.545 62.300 0.001 0.000 0.913 81 V CB 1.712 33.513 31.823 -0.037 0.000 1.005 81 V HN 0.756 nan 8.190 nan 0.000 0.428 82 I N 4.759 125.324 120.570 -0.007 0.000 2.436 82 I HA 0.512 4.681 4.170 -0.001 0.000 0.289 82 I C -0.671 175.444 176.117 -0.003 0.000 1.010 82 I CA -0.571 60.712 61.300 -0.029 0.000 1.098 82 I CB 2.009 39.984 38.000 -0.041 0.000 1.266 82 I HN 0.471 nan 8.210 nan 0.000 0.434 83 L N 4.628 125.859 121.223 0.015 0.000 2.325 83 L HA 0.349 4.689 4.340 -0.001 0.000 0.278 83 L C 1.039 177.909 176.870 -0.001 0.000 1.023 83 L CA -0.534 54.317 54.840 0.018 0.000 0.811 83 L CB 1.662 43.759 42.059 0.063 0.000 1.249 83 L HN 0.741 nan 8.230 nan 0.000 0.431 84 T N 2.122 116.675 114.554 -0.002 0.000 3.799 84 T HA -0.269 4.081 4.350 -0.001 0.000 0.358 84 T C 0.972 175.667 174.700 -0.007 0.000 0.759 84 T CA 1.180 63.277 62.100 -0.004 0.000 1.869 84 T CB -1.294 67.573 68.868 -0.002 0.000 1.837 84 T HN 0.908 nan 8.240 nan 0.000 0.762 85 N N -0.506 118.189 118.700 -0.009 0.000 2.678 85 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 85 N C 0.305 175.806 175.510 -0.014 0.000 1.119 85 N CA 2.325 55.371 53.050 -0.007 0.000 0.718 85 N CB -0.583 37.906 38.487 0.003 0.000 1.060 85 N HN 0.947 nan 8.380 nan 0.000 0.552 86 E N -1.209 118.970 120.200 -0.035 0.000 2.879 86 E HA 0.246 4.595 4.350 -0.001 0.000 0.206 86 E C -0.473 176.052 176.600 -0.125 0.000 0.969 86 E CA -0.060 56.310 56.400 -0.050 0.000 1.496 86 E CB -0.144 29.538 29.700 -0.029 0.000 1.454 86 E HN 0.230 nan 8.360 nan 0.000 0.750 87 L N 2.816 123.957 121.223 -0.137 0.000 2.265 87 L HA 0.481 4.821 4.340 -0.001 0.000 0.288 87 L C -1.086 175.564 176.870 -0.367 0.000 1.058 87 L CA -0.108 54.582 54.840 -0.249 0.000 0.809 87 L CB 0.779 42.770 42.059 -0.113 0.000 1.179 87 L HN 0.087 nan 8.230 nan 0.000 0.429 88 N N 5.196 123.425 118.700 -0.785 0.000 2.399 88 N HA 0.452 5.191 4.740 -0.001 0.000 0.295 88 N C -1.511 173.351 175.510 -1.080 0.000 1.048 88 N CA -0.227 52.203 53.050 -1.033 0.000 0.886 88 N CB 1.547 38.778 38.487 -2.095 0.000 1.185 88 N HN 0.342 nan 8.380 nan 0.000 0.487 89 F N 0.605 120.218 119.950 -0.561 0.000 2.539 89 F HA 0.467 4.993 4.527 -0.001 0.000 0.318 89 F C 0.016 175.618 175.800 -0.330 0.000 1.135 89 F CA -0.953 56.842 58.000 -0.342 0.000 0.915 89 F CB 1.677 40.560 39.000 -0.195 0.000 1.176 89 F HN 0.363 nan 8.300 nan 0.000 0.440 90 A N 5.417 128.131 122.820 -0.176 0.000 2.258 90 A HA 0.835 5.154 4.320 -0.001 0.000 0.316 90 A C -1.015 176.385 177.584 -0.305 0.000 1.279 90 A CA -0.514 51.160 52.037 -0.606 0.000 0.876 90 A CB 0.321 18.617 19.000 -1.174 0.000 1.170 90 A HN 0.779 nan 8.150 nan 0.000 0.520 91 L N 2.771 123.938 121.223 -0.094 0.000 2.325 91 L HA 0.754 5.094 4.340 -0.001 0.000 0.278 91 L C -0.732 176.300 176.870 0.269 0.000 1.023 91 L CA -0.965 53.942 54.840 0.112 0.000 0.811 91 L CB 1.862 43.970 42.059 0.082 0.000 1.249 91 L HN 0.372 nan 8.230 nan 0.000 0.431 92 V N 1.060 121.130 119.914 0.260 0.000 2.686 92 V HA 0.758 4.877 4.120 -0.001 0.000 0.306 92 V C 0.127 176.348 176.094 0.212 0.000 1.065 92 V CA -0.489 61.972 62.300 0.269 0.000 0.894 92 V CB 1.965 33.974 31.823 0.309 0.000 1.004 92 V HN 0.894 nan 8.190 nan 0.000 0.424 93 G N 2.064 110.981 108.800 0.195 0.000 2.481 93 G HA2 0.797 4.757 3.960 -0.001 0.000 0.315 93 G HA3 0.797 4.757 3.960 -0.001 0.000 0.315 93 G C -0.676 174.383 174.900 0.264 0.000 1.231 93 G CA -0.371 44.856 45.100 0.213 0.000 0.968 93 G HN 0.998 nan 8.290 nan 0.000 0.482 94 S N -0.488 115.358 115.700 0.244 0.000 2.546 94 S HA 0.705 5.174 4.470 -0.001 0.000 0.274 94 S C -1.328 173.269 174.600 -0.005 0.000 1.121 94 S CA -0.890 57.417 58.200 0.178 0.000 0.887 94 S CB 2.590 65.861 63.200 0.117 0.000 1.094 94 S HN 0.640 nan 8.310 nan 0.000 0.474 95 E N 0.933 121.013 120.200 -0.200 0.000 2.220 95 E HA 0.386 4.736 4.350 -0.001 0.000 0.256 95 E C -0.758 175.708 176.600 -0.223 0.000 0.881 95 E CA -0.533 55.591 56.400 -0.460 0.000 0.766 95 E CB 1.137 30.076 29.700 -1.269 0.000 1.187 95 E HN 0.710 nan 8.360 nan 0.000 0.419 96 D N 2.329 122.647 120.400 -0.136 0.000 2.328 96 D HA 0.222 4.862 4.640 -0.001 0.000 0.221 96 D C 0.741 176.997 176.300 -0.073 0.000 1.072 96 D CA 0.133 54.089 54.000 -0.074 0.000 0.850 96 D CB 0.606 41.385 40.800 -0.036 0.000 0.922 96 D HN 0.386 nan 8.370 nan 0.000 0.516 97 G N -0.597 108.138 108.800 -0.109 0.000 3.187 97 G HA2 0.420 4.379 3.960 -0.001 0.000 0.175 97 G HA3 0.420 4.379 3.960 -0.001 0.000 0.175 97 G C 0.209 175.056 174.900 -0.087 0.000 1.112 97 G CA -0.039 45.014 45.100 -0.079 0.000 0.821 97 G HN 0.174 nan 8.290 nan 0.000 0.636 98 T N -1.988 112.528 114.554 -0.063 0.000 3.144 98 T HA 0.160 4.509 4.350 -0.001 0.000 0.290 98 T C 0.738 175.420 174.700 -0.031 0.000 0.966 98 T CA 0.982 63.056 62.100 -0.042 0.000 0.907 98 T CB 0.457 69.315 68.868 -0.017 0.000 1.152 98 T HN 0.435 nan 8.240 nan 0.000 0.532 99 D N 1.953 122.327 120.400 -0.043 0.000 2.349 99 D HA -0.040 4.599 4.640 -0.001 0.000 0.224 99 D C 0.683 176.980 176.300 -0.006 0.000 1.029 99 D CA -0.101 53.887 54.000 -0.020 0.000 0.879 99 D CB -0.990 39.798 40.800 -0.020 0.000 0.906 99 D HN 0.638 nan 8.370 nan 0.000 0.528 100 N N 1.071 119.757 118.700 -0.023 0.000 2.705 100 N HA -0.192 4.548 4.740 -0.001 0.000 0.255 100 N C -0.448 175.131 175.510 0.115 0.000 1.008 100 N CA 0.708 53.798 53.050 0.067 0.000 0.742 100 N CB -0.504 38.062 38.487 0.132 0.000 0.906 100 N HN 0.446 nan 8.380 nan 0.000 0.541 101 D N -0.821 119.600 120.400 0.035 0.000 2.449 101 D HA -0.044 4.595 4.640 -0.001 0.000 0.210 101 D C 0.425 176.819 176.300 0.157 0.000 1.094 101 D CA 0.118 54.170 54.000 0.086 0.000 0.846 101 D CB -0.513 40.306 40.800 0.032 0.000 1.003 101 D HN 0.451 nan 8.370 nan 0.000 0.504 102 Y N 1.406 121.719 120.300 0.021 0.000 3.515 102 Y HA -0.295 4.255 4.550 -0.001 0.000 0.214 102 Y C 0.730 176.651 175.900 0.036 0.000 1.166 102 Y CA 0.988 59.105 58.100 0.029 0.000 1.435 102 Y CB -2.186 36.291 38.460 0.028 0.000 1.414 102 Y HN 0.354 nan 8.280 nan 0.000 0.608 103 N N -2.234 116.518 118.700 0.087 0.000 2.171 103 N HA 0.029 4.768 4.740 -0.001 0.000 0.212 103 N C 0.760 176.310 175.510 0.068 0.000 1.184 103 N CA 0.603 53.702 53.050 0.082 0.000 0.888 103 N CB 0.070 38.589 38.487 0.054 0.000 1.038 103 N HN 0.206 nan 8.380 nan 0.000 0.517 104 D N 1.310 121.730 120.400 0.034 0.000 2.172 104 D HA -0.099 4.540 4.640 -0.001 0.000 0.196 104 D C 0.137 176.478 176.300 0.068 0.000 0.999 104 D CA 1.638 55.656 54.000 0.030 0.000 0.856 104 D CB 0.067 40.861 40.800 -0.010 0.000 0.934 104 D HN 0.541 nan 8.370 nan 0.000 0.453 105 A N 0.069 122.946 122.820 0.095 0.000 2.456 105 A HA 0.509 4.829 4.320 -0.001 0.000 0.288 105 A C -1.026 176.662 177.584 0.172 0.000 1.042 105 A CA -0.591 51.526 52.037 0.134 0.000 0.738 105 A CB 1.761 20.832 19.000 0.118 0.000 1.266 105 A HN -0.084 nan 8.150 nan 0.000 0.407 106 V N 2.658 122.711 119.914 0.231 0.000 2.495 106 V HA 0.636 4.755 4.120 -0.001 0.000 0.298 106 V C -0.426 175.882 176.094 0.355 0.000 1.031 106 V CA -0.527 61.932 62.300 0.265 0.000 0.871 106 V CB 1.770 33.725 31.823 0.221 0.000 0.988 106 V HN 0.715 nan 8.190 nan 0.000 0.432 107 V N 5.180 125.278 119.914 0.307 0.000 2.588 107 V HA 0.583 4.702 4.120 -0.001 0.000 0.304 107 V C -0.523 175.752 176.094 0.301 0.000 1.042 107 V CA -0.605 61.879 62.300 0.307 0.000 0.877 107 V CB 2.163 34.155 31.823 0.282 0.000 0.996 107 V HN 0.588 nan 8.190 nan 0.000 0.425 108 V N 5.985 126.087 119.914 0.314 0.000 2.487 108 V HA 0.555 4.675 4.120 -0.001 0.000 0.298 108 V C -0.395 175.845 176.094 0.244 0.000 1.028 108 V CA -0.417 62.052 62.300 0.281 0.000 0.860 108 V CB 1.932 33.970 31.823 0.358 0.000 0.991 108 V HN 0.690 nan 8.190 nan 0.000 0.427 109 I N 6.174 126.861 120.570 0.195 0.000 2.406 109 I HA 0.515 4.685 4.170 -0.001 0.000 0.290 109 I C -0.565 175.661 176.117 0.182 0.000 0.999 109 I CA -0.406 61.042 61.300 0.247 0.000 1.124 109 I CB 1.822 39.943 38.000 0.202 0.000 1.289 109 I HN 0.779 nan 8.210 nan 0.000 0.441 110 N N 6.346 125.168 118.700 0.202 0.000 2.262 110 N HA 0.596 5.335 4.740 -0.001 0.000 0.295 110 N C -1.638 173.998 175.510 0.209 0.000 1.161 110 N CA -0.636 52.377 53.050 -0.062 0.000 0.767 110 N CB 2.655 40.977 38.487 -0.276 0.000 1.499 110 N HN 0.742 nan 8.380 nan 0.000 0.476 111 W N -0.726 120.471 121.300 -0.173 0.000 3.173 111 W HA 0.583 5.243 4.660 -0.000 0.000 0.313 111 W C -3.215 173.232 176.519 -0.120 0.000 1.228 111 W CA -1.281 56.019 57.345 -0.076 0.000 1.185 111 W CB 0.226 29.695 29.460 0.014 0.000 1.390 111 W HN 0.363 nan 8.180 nan 0.000 0.568 112 P HA 0.346 nan 4.420 nan 0.000 0.276 112 P C -0.615 176.750 177.300 0.109 0.000 1.261 112 P CA -0.008 63.229 63.100 0.229 0.000 0.800 112 P CB 1.849 33.648 31.700 0.165 0.000 1.066 113 L N -0.679 120.610 121.223 0.111 0.000 2.421 113 L HA 0.665 5.004 4.340 -0.001 0.000 0.267 113 L C 1.154 178.047 176.870 0.038 0.000 1.036 113 L CA -0.491 54.384 54.840 0.058 0.000 0.829 113 L CB 0.392 42.485 42.059 0.056 0.000 1.437 113 L HN 0.738 nan 8.230 nan 0.000 0.488 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925