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 2vuc_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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 T N 2.627 117.160 114.554 -0.034 0.000 2.946 2 T HA 0.413 4.762 4.350 -0.003 0.000 0.311 2 T C -0.157 174.500 174.700 -0.072 0.000 1.063 2 T CA 0.431 62.501 62.100 -0.050 0.000 1.139 2 T CB 0.083 68.915 68.868 -0.060 0.000 0.994 2 T HN 0.515 nan 8.240 nan 0.000 0.547 3 Q N 0.480 120.231 119.800 -0.081 0.000 2.451 3 Q HA 0.531 4.869 4.340 -0.003 0.000 0.281 3 Q C 0.850 176.752 176.000 -0.163 0.000 1.099 3 Q CA -0.454 55.287 55.803 -0.103 0.000 0.806 3 Q CB 2.087 30.807 28.738 -0.030 0.000 1.419 3 Q HN 0.983 nan 8.270 nan 0.000 0.427 4 G N 0.013 108.646 108.800 -0.279 0.000 2.143 4 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.249 4 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.249 4 G C -0.272 174.286 174.900 -0.570 0.000 0.981 4 G CA 0.268 45.184 45.100 -0.306 0.000 0.665 4 G HN 0.322 nan 8.290 nan 0.000 0.528 5 V N 0.539 119.980 119.914 -0.789 0.000 2.448 5 V HA 0.833 4.951 4.120 -0.003 0.000 0.295 5 V C -0.419 175.193 176.094 -0.803 0.000 1.025 5 V CA -0.703 61.250 62.300 -0.579 0.000 0.859 5 V CB 1.347 33.006 31.823 -0.274 0.000 0.988 5 V HN 0.256 nan 8.190 nan 0.000 0.431 6 F N 1.081 121.013 119.950 -0.031 0.000 2.578 6 F HA 0.584 5.108 4.527 -0.004 0.000 0.311 6 F C 0.343 176.082 175.800 -0.101 0.000 1.094 6 F CA -0.741 57.236 58.000 -0.039 0.000 0.923 6 F CB 2.239 41.222 39.000 -0.030 0.000 1.230 6 F HN 0.249 nan 8.300 nan 0.000 0.450 7 T N 4.218 118.833 114.554 0.101 0.000 2.770 7 T HA 0.588 4.936 4.350 -0.003 0.000 0.297 7 T C -0.349 174.292 174.700 -0.098 0.000 0.997 7 T CA -0.382 61.708 62.100 -0.017 0.000 0.949 7 T CB 0.461 69.330 68.868 0.002 0.000 0.941 7 T HN 0.165 nan 8.240 nan 0.000 0.457 8 L N 5.386 126.429 121.223 -0.300 0.000 2.387 8 L HA 0.523 4.862 4.340 -0.003 0.000 0.266 8 L C -1.783 174.895 176.870 -0.318 0.000 1.059 8 L CA -2.225 52.270 54.840 -0.575 0.000 0.801 8 L CB 0.078 41.538 42.059 -0.998 0.000 1.223 8 L HN 0.372 nan 8.230 nan 0.000 0.456 9 P HA 0.092 nan 4.420 nan 0.000 0.267 9 P C -1.020 176.196 177.300 -0.140 0.000 1.200 9 P CA -0.390 62.636 63.100 -0.125 0.000 0.772 9 P CB 0.424 32.097 31.700 -0.044 0.000 0.855 10 A N 2.904 125.680 122.820 -0.073 0.000 2.425 10 A HA 0.119 4.438 4.320 -0.003 0.000 0.242 10 A C 0.867 178.428 177.584 -0.037 0.000 1.077 10 A CA -0.198 51.806 52.037 -0.055 0.000 0.781 10 A CB -0.692 18.290 19.000 -0.031 0.000 1.020 10 A HN 0.722 nan 8.150 nan 0.000 0.494 11 N N -0.183 118.503 118.700 -0.022 0.000 2.727 11 N HA -0.131 4.607 4.740 -0.003 0.000 0.249 11 N C -0.540 174.971 175.510 0.002 0.000 1.048 11 N CA 1.642 54.690 53.050 -0.004 0.000 0.714 11 N CB -1.450 37.035 38.487 -0.003 0.000 0.959 11 N HN 0.695 nan 8.380 nan 0.000 0.544 12 T N 0.646 115.202 114.554 0.002 0.000 2.824 12 T HA 0.346 4.695 4.350 -0.003 0.000 0.282 12 T C 0.579 175.327 174.700 0.079 0.000 0.993 12 T CA -0.695 61.414 62.100 0.015 0.000 0.967 12 T CB 1.947 70.783 68.868 -0.053 0.000 0.960 12 T HN 0.037 nan 8.240 nan 0.000 0.441 13 R N 2.185 122.727 120.500 0.070 0.000 2.543 13 R HA 0.507 4.845 4.340 -0.003 0.000 0.277 13 R C -0.524 175.880 176.300 0.173 0.000 1.074 13 R CA -0.114 56.018 56.100 0.053 0.000 1.076 13 R CB 0.288 30.594 30.300 0.010 0.000 0.993 13 R HN 0.646 nan 8.270 nan 0.000 0.459 14 F N -1.894 118.058 119.950 0.003 0.000 2.626 14 F HA 0.659 5.185 4.527 -0.003 0.000 0.311 14 F C -0.241 175.595 175.800 0.061 0.000 1.088 14 F CA -1.349 56.685 58.000 0.057 0.000 0.949 14 F CB 1.126 40.130 39.000 0.008 0.000 1.322 14 F HN 0.481 nan 8.300 nan 0.000 0.461 15 G N 0.804 109.739 108.800 0.226 0.000 2.389 15 G HA2 0.560 4.519 3.960 -0.003 0.000 0.317 15 G HA3 0.560 4.519 3.960 -0.003 0.000 0.317 15 G C -1.850 173.206 174.900 0.260 0.000 1.137 15 G CA -0.980 44.188 45.100 0.112 0.000 0.870 15 G HN 1.004 nan 8.290 nan 0.000 0.496 16 V N 1.254 121.274 119.914 0.177 0.000 2.638 16 V HA 0.812 4.930 4.120 -0.003 0.000 0.306 16 V C -0.628 175.545 176.094 0.132 0.000 1.052 16 V CA -0.366 62.091 62.300 0.261 0.000 0.885 16 V CB 2.280 34.337 31.823 0.389 0.000 0.999 16 V HN 0.851 nan 8.190 nan 0.000 0.424 17 T N 5.835 120.425 114.554 0.060 0.000 2.921 17 T HA 0.805 5.153 4.350 -0.003 0.000 0.297 17 T C -0.623 173.924 174.700 -0.253 0.000 1.013 17 T CA -0.055 61.914 62.100 -0.218 0.000 0.990 17 T CB 1.598 70.338 68.868 -0.215 0.000 1.023 17 T HN 1.142 nan 8.240 nan 0.000 0.447 18 A N 2.864 125.398 122.820 -0.477 0.000 2.355 18 A HA 0.923 5.241 4.320 -0.003 0.000 0.317 18 A C -1.323 175.969 177.584 -0.486 0.000 1.094 18 A CA -0.648 51.235 52.037 -0.258 0.000 0.764 18 A CB 0.690 19.703 19.000 0.021 0.000 1.230 18 A HN 0.688 nan 8.150 nan 0.000 0.448 19 F N 0.749 120.709 119.950 0.017 0.000 2.546 19 F HA 0.723 5.248 4.527 -0.002 0.000 0.320 19 F C 0.567 176.383 175.800 0.027 0.000 1.076 19 F CA -0.464 57.541 58.000 0.009 0.000 0.928 19 F CB 2.446 41.455 39.000 0.015 0.000 1.189 19 F HN 0.708 nan 8.300 nan 0.000 0.465 20 A N 1.952 124.892 122.820 0.201 0.000 2.355 20 A HA 0.737 5.055 4.320 -0.003 0.000 0.317 20 A C -0.864 176.781 177.584 0.101 0.000 1.094 20 A CA -0.666 51.445 52.037 0.124 0.000 0.764 20 A CB 0.877 19.925 19.000 0.080 0.000 1.230 20 A HN 0.797 nan 8.150 nan 0.000 0.448 21 N N 1.168 119.911 118.700 0.073 0.000 2.716 21 N HA 0.343 5.081 4.740 -0.003 0.000 0.245 21 N C -1.357 174.169 175.510 0.028 0.000 1.495 21 N CA 0.018 53.096 53.050 0.046 0.000 0.759 21 N CB 1.452 39.962 38.487 0.039 0.000 1.261 21 N HN 0.632 nan 8.380 nan 0.000 0.515 22 S N -0.574 115.141 115.700 0.024 0.000 2.578 22 S HA 0.181 4.649 4.470 -0.003 0.000 0.272 22 S C 0.760 175.368 174.600 0.013 0.000 1.145 22 S CA -0.325 57.883 58.200 0.012 0.000 0.835 22 S CB 0.786 63.992 63.200 0.009 0.000 1.104 22 S HN 0.266 nan 8.310 nan 0.000 0.458 23 S N 1.616 117.320 115.700 0.007 0.000 2.481 23 S HA 0.217 4.685 4.470 -0.003 0.000 0.231 23 S C 1.016 175.621 174.600 0.009 0.000 0.996 23 S CA 0.511 58.715 58.200 0.008 0.000 0.942 23 S CB -0.667 62.536 63.200 0.004 0.000 0.768 23 S HN 1.160 nan 8.310 nan 0.000 0.520 24 G N 0.930 109.735 108.800 0.008 0.000 2.395 24 G HA2 0.470 4.428 3.960 -0.003 0.000 0.283 24 G HA3 0.470 4.428 3.960 -0.003 0.000 0.283 24 G C -0.577 174.333 174.900 0.017 0.000 1.178 24 G CA -0.568 44.538 45.100 0.009 0.000 0.837 24 G HN 0.204 nan 8.290 nan 0.000 0.518 25 T N 3.079 117.644 114.554 0.018 0.000 2.799 25 T HA 0.149 4.497 4.350 -0.003 0.000 0.296 25 T C 0.259 174.978 174.700 0.031 0.000 0.947 25 T CA 0.045 62.160 62.100 0.025 0.000 1.141 25 T CB 0.696 69.578 68.868 0.023 0.000 0.891 25 T HN 0.387 nan 8.240 nan 0.000 0.533 26 Q N 2.529 122.355 119.800 0.042 0.000 2.259 26 Q HA 0.361 4.699 4.340 -0.003 0.000 0.249 26 Q C -0.152 175.885 176.000 0.062 0.000 0.914 26 Q CA -0.139 55.696 55.803 0.053 0.000 0.904 26 Q CB 1.360 30.140 28.738 0.069 0.000 1.213 26 Q HN 0.544 nan 8.270 nan 0.000 0.428 27 T N 1.521 116.108 114.554 0.056 0.000 2.791 27 T HA 0.451 4.799 4.350 -0.003 0.000 0.288 27 T C -0.327 174.410 174.700 0.061 0.000 0.999 27 T CA -0.481 61.651 62.100 0.053 0.000 0.952 27 T CB 1.088 69.973 68.868 0.028 0.000 0.938 27 T HN 0.213 nan 8.240 nan 0.000 0.444 28 V N 4.984 124.945 119.914 0.080 0.000 2.384 28 V HA 0.457 4.575 4.120 -0.003 0.000 0.287 28 V C -0.298 175.769 176.094 -0.044 0.000 1.020 28 V CA -0.972 61.376 62.300 0.080 0.000 0.850 28 V CB 1.384 33.339 31.823 0.220 0.000 0.987 28 V HN 0.755 nan 8.190 nan 0.000 0.436 29 N N 3.292 121.969 118.700 -0.037 0.000 2.372 29 N HA 0.562 5.300 4.740 -0.003 0.000 0.291 29 N C -0.932 174.551 175.510 -0.046 0.000 1.024 29 N CA -0.316 52.681 53.050 -0.088 0.000 0.873 29 N CB 2.473 40.928 38.487 -0.053 0.000 1.206 29 N HN 0.374 nan 8.380 nan 0.000 0.486 30 V N 3.217 123.081 119.914 -0.084 0.000 2.357 30 V HA 0.400 4.519 4.120 -0.003 0.000 0.284 30 V C -0.263 175.843 176.094 0.020 0.000 1.018 30 V CA -0.749 61.560 62.300 0.014 0.000 0.841 30 V CB 1.124 32.975 31.823 0.046 0.000 0.991 30 V HN 0.396 nan 8.190 nan 0.000 0.437 31 L N 5.747 126.997 121.223 0.045 0.000 2.309 31 L HA 0.623 4.962 4.340 -0.003 0.000 0.282 31 L C -0.112 176.794 176.870 0.061 0.000 1.036 31 L CA -0.110 54.750 54.840 0.033 0.000 0.806 31 L CB 1.835 43.902 42.059 0.014 0.000 1.220 31 L HN 0.385 nan 8.230 nan 0.000 0.429 32 V N 3.251 123.199 119.914 0.057 0.000 2.448 32 V HA 0.377 4.495 4.120 -0.003 0.000 0.295 32 V C 0.360 176.470 176.094 0.026 0.000 1.025 32 V CA -0.759 61.580 62.300 0.065 0.000 0.859 32 V CB 1.423 33.313 31.823 0.111 0.000 0.988 32 V HN 0.848 nan 8.190 nan 0.000 0.431 33 N N 4.698 123.404 118.700 0.009 0.000 2.727 33 N HA -0.222 4.516 4.740 -0.003 0.000 0.249 33 N C 0.651 176.159 175.510 -0.003 0.000 1.048 33 N CA 1.149 54.198 53.050 -0.001 0.000 0.714 33 N CB -0.920 37.566 38.487 -0.001 0.000 0.959 33 N HN 0.916 nan 8.380 nan 0.000 0.544 34 N N -2.084 116.615 118.700 -0.003 0.000 2.800 34 N HA -0.200 4.538 4.740 -0.003 0.000 0.250 34 N C -1.227 174.280 175.510 -0.005 0.000 1.078 34 N CA 1.369 54.416 53.050 -0.006 0.000 0.804 34 N CB -0.668 37.813 38.487 -0.009 0.000 1.135 34 N HN 0.606 nan 8.380 nan 0.000 0.565 35 E N 0.410 120.609 120.200 -0.002 0.000 2.248 35 E HA 0.306 4.655 4.350 -0.003 0.000 0.267 35 E C -0.232 176.363 176.600 -0.008 0.000 0.877 35 E CA -0.366 56.030 56.400 -0.006 0.000 0.759 35 E CB 1.397 31.093 29.700 -0.006 0.000 1.182 35 E HN -0.048 nan 8.360 nan 0.000 0.418 36 T N 1.843 116.386 114.554 -0.019 0.000 2.902 36 T HA 0.201 4.549 4.350 -0.003 0.000 0.301 36 T C 0.864 175.541 174.700 -0.038 0.000 1.012 36 T CA 0.431 62.511 62.100 -0.033 0.000 1.151 36 T CB 0.675 69.514 68.868 -0.048 0.000 0.946 36 T HN 0.566 nan 8.240 nan 0.000 0.542 37 A N 2.336 125.130 122.820 -0.044 0.000 2.211 37 A HA 0.736 5.054 4.320 -0.003 0.000 0.208 37 A C 0.877 178.403 177.584 -0.097 0.000 1.250 37 A CA 0.328 52.337 52.037 -0.048 0.000 0.935 37 A CB 0.512 19.506 19.000 -0.010 0.000 0.982 37 A HN 0.968 nan 8.150 nan 0.000 0.490 38 A N -1.322 121.399 122.820 -0.166 0.000 2.574 38 A HA 0.693 5.011 4.320 -0.003 0.000 0.297 38 A C -0.643 176.632 177.584 -0.515 0.000 1.062 38 A CA 0.081 51.919 52.037 -0.332 0.000 0.686 38 A CB 1.114 19.890 19.000 -0.372 0.000 1.285 38 A HN 0.435 nan 8.150 nan 0.000 0.403 39 T N 0.887 115.063 114.554 -0.630 0.000 2.952 39 T HA 0.719 5.068 4.350 -0.003 0.000 0.305 39 T C -1.901 172.484 174.700 -0.526 0.000 1.064 39 T CA -0.248 61.527 62.100 -0.542 0.000 1.008 39 T CB 0.254 68.990 68.868 -0.220 0.000 1.078 39 T HN 0.600 nan 8.240 nan 0.000 0.459 40 F N 1.854 121.805 119.950 0.002 0.000 2.565 40 F HA 0.769 5.294 4.527 -0.003 0.000 0.313 40 F C 0.288 176.088 175.800 0.001 0.000 1.091 40 F CA -0.936 57.060 58.000 -0.006 0.000 0.915 40 F CB 2.416 41.406 39.000 -0.017 0.000 1.208 40 F HN 0.430 nan 8.300 nan 0.000 0.453 41 S N 0.377 116.188 115.700 0.184 0.000 2.549 41 S HA 0.962 5.430 4.470 -0.003 0.000 0.280 41 S C -0.389 174.260 174.600 0.081 0.000 1.109 41 S CA -0.829 57.434 58.200 0.106 0.000 0.905 41 S CB 2.286 65.525 63.200 0.064 0.000 1.081 41 S HN 1.171 nan 8.310 nan 0.000 0.477 42 G N 1.045 109.882 108.800 0.062 0.000 2.340 42 G HA2 0.443 4.401 3.960 -0.003 0.000 0.298 42 G HA3 0.443 4.401 3.960 -0.003 0.000 0.298 42 G C -2.442 172.481 174.900 0.039 0.000 1.498 42 G CA -0.552 44.574 45.100 0.043 0.000 0.847 42 G HN 0.493 nan 8.290 nan 0.000 0.594 43 Q N 0.177 119.995 119.800 0.031 0.000 2.333 43 Q HA 0.741 5.080 4.340 -0.003 0.000 0.267 43 Q C -1.147 174.870 176.000 0.029 0.000 1.012 43 Q CA -0.623 55.198 55.803 0.029 0.000 0.824 43 Q CB 1.859 30.611 28.738 0.023 0.000 1.290 43 Q HN 0.882 nan 8.270 nan 0.000 0.449 44 S N 1.298 117.018 115.700 0.034 0.000 2.537 44 S HA 0.482 4.950 4.470 -0.003 0.000 0.270 44 S C -0.302 174.319 174.600 0.035 0.000 1.142 44 S CA -0.077 58.144 58.200 0.035 0.000 0.870 44 S CB 1.301 64.528 63.200 0.046 0.000 1.112 44 S HN 0.647 nan 8.310 nan 0.000 0.466 45 T N 0.456 115.027 114.554 0.028 0.000 3.174 45 T HA 0.367 4.715 4.350 -0.003 0.000 0.269 45 T C 0.160 174.875 174.700 0.025 0.000 1.017 45 T CA -0.262 61.853 62.100 0.024 0.000 0.899 45 T CB -0.420 68.457 68.868 0.016 0.000 1.077 45 T HN 0.375 nan 8.240 nan 0.000 0.552 46 N N 1.625 120.345 118.700 0.033 0.000 2.536 46 N HA 0.218 4.956 4.740 -0.003 0.000 0.286 46 N C -0.084 175.457 175.510 0.051 0.000 1.577 46 N CA -0.273 52.796 53.050 0.031 0.000 0.883 46 N CB -0.315 38.186 38.487 0.024 0.000 1.390 46 N HN 0.213 nan 8.380 nan 0.000 0.491 47 N N -0.367 118.377 118.700 0.073 0.000 2.747 47 N HA -0.199 4.539 4.740 -0.003 0.000 0.249 47 N C -0.577 175.059 175.510 0.211 0.000 1.107 47 N CA 0.802 53.932 53.050 0.134 0.000 0.707 47 N CB -1.184 37.336 38.487 0.055 0.000 1.054 47 N HN 0.485 nan 8.380 nan 0.000 0.555 48 A N -0.582 122.316 122.820 0.130 0.000 2.531 48 A HA 0.295 4.613 4.320 -0.003 0.000 0.236 48 A C 0.694 178.316 177.584 0.063 0.000 1.062 48 A CA 0.205 52.294 52.037 0.086 0.000 0.760 48 A CB 0.498 19.521 19.000 0.037 0.000 0.995 48 A HN 0.313 nan 8.150 nan 0.000 0.501 49 V N 5.003 124.894 119.914 -0.039 0.000 2.352 49 V HA 0.019 4.137 4.120 -0.003 0.000 0.253 49 V C 1.429 177.373 176.094 -0.250 0.000 1.083 49 V CA 0.741 62.872 62.300 -0.282 0.000 0.993 49 V CB -0.462 31.177 31.823 -0.306 0.000 1.111 49 V HN 0.797 nan 8.190 nan 0.000 0.490 50 I N 1.697 122.123 120.570 -0.240 0.000 3.111 50 I HA 0.435 4.603 4.170 -0.003 0.000 0.272 50 I C 0.882 176.813 176.117 -0.310 0.000 1.268 50 I CA 0.716 61.917 61.300 -0.165 0.000 1.467 50 I CB -0.042 37.936 38.000 -0.037 0.000 1.087 50 I HN 0.572 nan 8.210 nan 0.000 0.467 51 G N -0.242 108.145 108.800 -0.688 0.000 2.556 51 G HA2 0.459 4.417 3.960 -0.003 0.000 0.294 51 G HA3 0.459 4.417 3.960 -0.003 0.000 0.294 51 G C -1.414 172.737 174.900 -1.247 0.000 1.516 51 G CA -0.195 44.206 45.100 -1.166 0.000 0.824 51 G HN 0.021 nan 8.290 nan 0.000 0.535 52 T N -0.061 114.036 114.554 -0.762 0.000 3.105 52 T HA 0.705 5.054 4.350 -0.003 0.000 0.321 52 T C -1.034 173.582 174.700 -0.141 0.000 1.135 52 T CA -0.314 61.539 62.100 -0.412 0.000 1.053 52 T CB 1.657 70.354 68.868 -0.284 0.000 1.133 52 T HN 0.657 nan 8.240 nan 0.000 0.463 53 Q N 2.043 121.849 119.800 0.011 0.000 2.462 53 Q HA 0.635 4.973 4.340 -0.003 0.000 0.285 53 Q C -1.501 174.476 176.000 -0.038 0.000 1.035 53 Q CA -0.976 54.856 55.803 0.048 0.000 0.799 53 Q CB 2.818 31.663 28.738 0.179 0.000 1.452 53 Q HN 0.533 nan 8.270 nan 0.000 0.404 54 V N 3.018 122.879 119.914 -0.089 0.000 2.394 54 V HA 0.486 4.605 4.120 -0.003 0.000 0.282 54 V C -0.312 175.613 176.094 -0.282 0.000 1.031 54 V CA -0.299 61.892 62.300 -0.182 0.000 0.881 54 V CB 0.928 32.684 31.823 -0.112 0.000 0.982 54 V HN 0.561 nan 8.190 nan 0.000 0.451 55 L N 3.704 124.578 121.223 -0.582 0.000 2.279 55 L HA 0.647 4.986 4.340 -0.003 0.000 0.262 55 L C -0.198 176.346 176.870 -0.543 0.000 1.019 55 L CA -0.757 53.714 54.840 -0.614 0.000 0.823 55 L CB 2.139 43.697 42.059 -0.834 0.000 1.358 55 L HN 0.528 nan 8.230 nan 0.000 0.432 56 N N -0.405 118.164 118.700 -0.218 0.000 2.372 56 N HA 0.126 4.864 4.740 -0.003 0.000 0.291 56 N C 0.527 176.138 175.510 0.168 0.000 1.024 56 N CA -0.125 52.914 53.050 -0.018 0.000 0.873 56 N CB 2.059 40.535 38.487 -0.018 0.000 1.206 56 N HN 0.674 nan 8.380 nan 0.000 0.486 57 S N 1.849 117.708 115.700 0.264 0.000 2.507 57 S HA 0.094 4.562 4.470 -0.003 0.000 0.235 57 S C 1.189 175.821 174.600 0.054 0.000 0.988 57 S CA 0.563 58.867 58.200 0.175 0.000 0.944 57 S CB -0.673 62.498 63.200 -0.047 0.000 0.762 57 S HN 1.013 nan 8.310 nan 0.000 0.526 58 G N 1.397 110.220 108.800 0.038 0.000 2.697 58 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.240 58 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.240 58 G C 0.764 175.661 174.900 -0.005 0.000 1.346 58 G CA 0.638 45.746 45.100 0.013 0.000 0.887 58 G HN 1.235 nan 8.290 nan 0.000 0.569 59 S N -0.953 114.743 115.700 -0.006 0.000 2.399 59 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 59 S C 2.517 177.107 174.600 -0.017 0.000 1.022 59 S CA 2.459 60.652 58.200 -0.011 0.000 0.983 59 S CB -0.463 62.732 63.200 -0.008 0.000 0.803 59 S HN 2.245 nan 8.310 nan 0.000 0.480 60 S N 0.448 116.136 115.700 -0.019 0.000 2.470 60 S HA 0.406 4.874 4.470 -0.003 0.000 0.222 60 S C 1.870 176.443 174.600 -0.044 0.000 1.024 60 S CA 0.703 58.888 58.200 -0.026 0.000 0.931 60 S CB -0.842 62.345 63.200 -0.021 0.000 0.791 60 S HN 1.488 nan 8.310 nan 0.000 0.513 61 G N 1.573 110.337 108.800 -0.060 0.000 2.196 61 G HA2 -0.348 3.611 3.960 -0.003 0.000 0.268 61 G HA3 -0.348 3.611 3.960 -0.003 0.000 0.268 61 G C 0.017 174.840 174.900 -0.127 0.000 0.975 61 G CA 0.674 45.705 45.100 -0.115 0.000 0.648 61 G HN 0.761 nan 8.290 nan 0.000 0.538 62 K N 0.564 120.919 120.400 -0.075 0.000 2.316 62 K HA 0.511 4.829 4.320 -0.003 0.000 0.289 62 K C -0.305 176.261 176.600 -0.058 0.000 1.070 62 K CA -0.415 55.835 56.287 -0.062 0.000 0.928 62 K CB 0.707 33.184 32.500 -0.038 0.000 1.039 62 K HN 0.041 nan 8.250 nan 0.000 0.480 63 V N 4.810 124.685 119.914 -0.064 0.000 2.540 63 V HA 0.298 4.416 4.120 -0.003 0.000 0.302 63 V C -0.631 175.488 176.094 0.042 0.000 1.035 63 V CA -0.802 61.481 62.300 -0.027 0.000 0.873 63 V CB 1.532 33.243 31.823 -0.187 0.000 0.992 63 V HN 0.819 nan 8.190 nan 0.000 0.428 64 Q N 3.048 122.878 119.800 0.050 0.000 2.347 64 Q HA 0.739 5.077 4.340 -0.003 0.000 0.271 64 Q C -1.977 174.071 176.000 0.080 0.000 1.064 64 Q CA -0.517 55.301 55.803 0.026 0.000 0.800 64 Q CB 2.584 31.311 28.738 -0.017 0.000 1.304 64 Q HN 0.560 nan 8.270 nan 0.000 0.438 65 V N 3.656 123.629 119.914 0.098 0.000 2.435 65 V HA 0.409 4.528 4.120 -0.003 0.000 0.290 65 V C -0.641 175.498 176.094 0.076 0.000 1.030 65 V CA -0.519 61.858 62.300 0.127 0.000 0.881 65 V CB 1.664 33.619 31.823 0.219 0.000 0.983 65 V HN 0.813 nan 8.190 nan 0.000 0.445 66 Q N 2.901 122.738 119.800 0.062 0.000 2.365 66 Q HA 0.764 5.102 4.340 -0.003 0.000 0.269 66 Q C -1.514 174.520 176.000 0.055 0.000 1.061 66 Q CA -0.689 55.141 55.803 0.045 0.000 0.816 66 Q CB 2.991 31.741 28.738 0.021 0.000 1.325 66 Q HN 0.562 nan 8.270 nan 0.000 0.446 67 V N 1.291 121.239 119.914 0.057 0.000 2.656 67 V HA 0.637 4.755 4.120 -0.003 0.000 0.307 67 V C -0.641 175.476 176.094 0.039 0.000 1.051 67 V CA -0.516 61.820 62.300 0.059 0.000 0.893 67 V CB 2.040 33.910 31.823 0.078 0.000 0.999 67 V HN 0.784 nan 8.190 nan 0.000 0.426 68 S N 2.226 117.946 115.700 0.033 0.000 2.627 68 S HA 0.788 5.256 4.470 -0.003 0.000 0.283 68 S C -1.040 173.573 174.600 0.021 0.000 1.127 68 S CA -0.676 57.537 58.200 0.022 0.000 0.863 68 S CB 2.337 65.547 63.200 0.015 0.000 1.121 68 S HN 0.450 nan 8.310 nan 0.000 0.479 69 V N 3.109 123.031 119.914 0.013 0.000 2.409 69 V HA 0.428 4.546 4.120 -0.003 0.000 0.290 69 V C -0.309 175.790 176.094 0.009 0.000 1.017 69 V CA -0.866 61.441 62.300 0.012 0.000 0.841 69 V CB 1.067 32.894 31.823 0.007 0.000 1.003 69 V HN 0.989 nan 8.190 nan 0.000 0.426 70 N N 4.343 123.049 118.700 0.010 0.000 2.714 70 N HA -0.242 4.496 4.740 -0.003 0.000 0.252 70 N C 1.226 176.739 175.510 0.006 0.000 1.014 70 N CA 1.340 54.395 53.050 0.008 0.000 0.735 70 N CB -0.796 37.694 38.487 0.006 0.000 0.924 70 N HN 1.497 nan 8.380 nan 0.000 0.540 71 G N -0.473 108.331 108.800 0.006 0.000 2.225 71 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.254 71 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.254 71 G C 0.070 174.973 174.900 0.005 0.000 0.988 71 G CA 0.524 45.627 45.100 0.005 0.000 0.625 71 G HN 0.665 nan 8.290 nan 0.000 0.527 72 R N 1.516 122.019 120.500 0.005 0.000 2.202 72 R HA 0.510 4.848 4.340 -0.003 0.000 0.334 72 R C -2.558 173.746 176.300 0.006 0.000 1.036 72 R CA -1.865 54.238 56.100 0.004 0.000 0.878 72 R CB 0.893 31.195 30.300 0.002 0.000 1.067 72 R HN 0.074 nan 8.270 nan 0.000 0.457 73 P HA 0.030 nan 4.420 nan 0.000 0.268 73 P C -0.883 176.424 177.300 0.011 0.000 1.204 73 P CA 0.144 63.252 63.100 0.012 0.000 0.768 73 P CB 1.179 32.887 31.700 0.013 0.000 0.842 74 S N 1.489 117.198 115.700 0.015 0.000 2.601 74 S HA 0.143 4.612 4.470 -0.003 0.000 0.271 74 S C -0.008 174.611 174.600 0.031 0.000 1.305 74 S CA -0.296 57.908 58.200 0.007 0.000 1.022 74 S CB 0.199 63.402 63.200 0.005 0.000 0.940 74 S HN 0.464 nan 8.310 nan 0.000 0.525 75 D N 1.085 121.503 120.400 0.030 0.000 2.351 75 D HA 0.346 4.984 4.640 -0.003 0.000 0.251 75 D C -0.729 175.698 176.300 0.211 0.000 1.137 75 D CA -0.040 54.028 54.000 0.112 0.000 0.879 75 D CB 0.370 41.259 40.800 0.147 0.000 1.181 75 D HN 0.267 nan 8.370 nan 0.000 0.448 76 L N 3.179 124.518 121.223 0.194 0.000 2.334 76 L HA 0.677 5.015 4.340 -0.003 0.000 0.272 76 L C -0.482 176.488 176.870 0.166 0.000 1.020 76 L CA -1.223 53.734 54.840 0.196 0.000 0.812 76 L CB 1.822 43.946 42.059 0.109 0.000 1.264 76 L HN 0.185 nan 8.230 nan 0.000 0.439 77 V N 1.430 121.431 119.914 0.145 0.000 2.841 77 V HA 0.805 4.923 4.120 -0.003 0.000 0.310 77 V C -0.715 175.431 176.094 0.086 0.000 1.090 77 V CA -0.009 62.307 62.300 0.025 0.000 0.930 77 V CB 2.343 34.065 31.823 -0.168 0.000 1.014 77 V HN 0.981 nan 8.190 nan 0.000 0.425 78 S N 4.390 120.138 115.700 0.080 0.000 2.596 78 S HA 1.026 5.494 4.470 -0.003 0.000 0.270 78 S C -0.704 174.002 174.600 0.176 0.000 1.155 78 S CA -0.162 58.148 58.200 0.183 0.000 0.827 78 S CB 1.850 65.182 63.200 0.220 0.000 1.130 78 S HN 2.262 nan 8.310 nan 0.000 0.467 79 A N 0.434 123.416 122.820 0.270 0.000 2.586 79 A HA 0.799 5.117 4.320 -0.003 0.000 0.290 79 A C -1.765 175.970 177.584 0.253 0.000 1.086 79 A CA -0.697 51.474 52.037 0.224 0.000 0.665 79 A CB 1.446 20.511 19.000 0.107 0.000 1.279 79 A HN 0.977 nan 8.150 nan 0.000 0.423 80 Q N 0.479 120.394 119.800 0.191 0.000 2.353 80 Q HA 0.701 5.040 4.340 -0.003 0.000 0.268 80 Q C -1.868 174.169 176.000 0.062 0.000 1.045 80 Q CA -0.622 55.246 55.803 0.109 0.000 0.811 80 Q CB 2.157 30.991 28.738 0.161 0.000 1.305 80 Q HN 0.708 nan 8.270 nan 0.000 0.447 81 V N 4.751 124.688 119.914 0.038 0.000 2.680 81 V HA 0.571 4.689 4.120 -0.003 0.000 0.309 81 V C -0.497 175.611 176.094 0.024 0.000 1.052 81 V CA -0.686 61.634 62.300 0.033 0.000 0.908 81 V CB 1.974 33.805 31.823 0.013 0.000 1.001 81 V HN 0.720 nan 8.190 nan 0.000 0.431 82 I N 4.824 125.394 120.570 -0.000 0.000 2.466 82 I HA 0.484 4.652 4.170 -0.003 0.000 0.289 82 I C -0.856 175.259 176.117 -0.003 0.000 1.026 82 I CA -0.437 60.839 61.300 -0.041 0.000 1.078 82 I CB 1.816 39.777 38.000 -0.065 0.000 1.249 82 I HN 0.300 nan 8.210 nan 0.000 0.429 83 L N 4.708 125.939 121.223 0.013 0.000 2.325 83 L HA 0.358 4.696 4.340 -0.003 0.000 0.278 83 L C 1.117 177.983 176.870 -0.007 0.000 1.023 83 L CA -0.520 54.333 54.840 0.022 0.000 0.811 83 L CB 1.636 43.742 42.059 0.078 0.000 1.249 83 L HN 0.737 nan 8.230 nan 0.000 0.431 84 T N 2.179 116.730 114.554 -0.004 0.000 3.799 84 T HA -0.273 4.075 4.350 -0.003 0.000 0.358 84 T C 0.976 175.666 174.700 -0.016 0.000 0.759 84 T CA 1.307 63.402 62.100 -0.009 0.000 1.869 84 T CB -1.173 67.692 68.868 -0.006 0.000 1.837 84 T HN 0.898 nan 8.240 nan 0.000 0.762 85 N N -0.541 118.147 118.700 -0.020 0.000 2.753 85 N HA -0.173 4.565 4.740 -0.003 0.000 0.251 85 N C 0.518 176.009 175.510 -0.033 0.000 1.097 85 N CA 2.240 55.278 53.050 -0.021 0.000 0.786 85 N CB -0.557 37.925 38.487 -0.008 0.000 1.137 85 N HN 0.858 nan 8.380 nan 0.000 0.566 86 E N -1.788 118.377 120.200 -0.060 0.000 3.155 86 E HA 0.130 4.478 4.350 -0.003 0.000 0.208 86 E C -0.139 176.355 176.600 -0.177 0.000 1.060 86 E CA -0.321 56.030 56.400 -0.081 0.000 1.522 86 E CB 0.004 29.671 29.700 -0.054 0.000 1.433 86 E HN 0.186 nan 8.360 nan 0.000 0.709 87 L N 3.135 124.246 121.223 -0.187 0.000 2.281 87 L HA 0.309 4.647 4.340 -0.003 0.000 0.285 87 L C -1.024 175.566 176.870 -0.467 0.000 1.074 87 L CA -0.058 54.596 54.840 -0.311 0.000 0.817 87 L CB 0.366 42.320 42.059 -0.175 0.000 1.168 87 L HN -0.097 nan 8.230 nan 0.000 0.434 88 N N 4.747 122.928 118.700 -0.865 0.000 2.362 88 N HA 0.593 5.331 4.740 -0.003 0.000 0.298 88 N C -1.590 173.254 175.510 -1.110 0.000 1.048 88 N CA -0.074 52.320 53.050 -1.094 0.000 0.858 88 N CB 1.162 38.337 38.487 -2.186 0.000 1.218 88 N HN 0.343 nan 8.380 nan 0.000 0.488 89 F N 0.809 120.466 119.950 -0.489 0.000 2.518 89 F HA 0.659 5.184 4.527 -0.002 0.000 0.323 89 F C 0.022 175.663 175.800 -0.265 0.000 1.129 89 F CA -1.079 56.751 58.000 -0.283 0.000 0.920 89 F CB 1.675 40.580 39.000 -0.159 0.000 1.160 89 F HN 0.369 nan 8.300 nan 0.000 0.440 90 A N 5.291 128.048 122.820 -0.105 0.000 2.271 90 A HA 0.866 5.184 4.320 -0.003 0.000 0.317 90 A C -1.085 176.354 177.584 -0.243 0.000 1.245 90 A CA -0.544 51.219 52.037 -0.457 0.000 0.857 90 A CB 0.531 18.818 19.000 -1.188 0.000 1.175 90 A HN 0.802 nan 8.150 nan 0.000 0.512 91 L N 2.840 124.042 121.223 -0.035 0.000 2.346 91 L HA 0.720 5.058 4.340 -0.003 0.000 0.276 91 L C -0.872 176.154 176.870 0.261 0.000 1.006 91 L CA -0.947 53.970 54.840 0.128 0.000 0.817 91 L CB 2.047 44.164 42.059 0.096 0.000 1.272 91 L HN 0.396 nan 8.230 nan 0.000 0.421 92 V N 1.252 121.318 119.914 0.253 0.000 2.638 92 V HA 0.766 4.884 4.120 -0.003 0.000 0.306 92 V C 0.240 176.462 176.094 0.213 0.000 1.052 92 V CA -0.471 61.988 62.300 0.266 0.000 0.885 92 V CB 1.843 33.848 31.823 0.303 0.000 0.999 92 V HN 0.884 nan 8.190 nan 0.000 0.424 93 G N 2.191 111.114 108.800 0.205 0.000 2.568 93 G HA2 0.845 4.804 3.960 -0.003 0.000 0.313 93 G HA3 0.845 4.804 3.960 -0.003 0.000 0.313 93 G C -0.634 174.435 174.900 0.281 0.000 1.227 93 G CA -0.288 44.950 45.100 0.230 0.000 0.979 93 G HN 1.092 nan 8.290 nan 0.000 0.486 94 S N -0.939 114.906 115.700 0.242 0.000 2.550 94 S HA 0.639 5.108 4.470 -0.003 0.000 0.270 94 S C -1.570 172.956 174.600 -0.123 0.000 1.145 94 S CA -0.859 57.422 58.200 0.136 0.000 0.852 94 S CB 2.495 65.755 63.200 0.100 0.000 1.119 94 S HN 0.688 nan 8.310 nan 0.000 0.465 95 E N 0.873 120.865 120.200 -0.346 0.000 2.218 95 E HA 0.463 4.812 4.350 -0.003 0.000 0.263 95 E C -0.590 175.865 176.600 -0.242 0.000 0.879 95 E CA -0.559 55.520 56.400 -0.535 0.000 0.762 95 E CB 1.414 30.375 29.700 -1.232 0.000 1.166 95 E HN 0.697 nan 8.360 nan 0.000 0.415 96 D N 2.455 122.761 120.400 -0.156 0.000 2.369 96 D HA 0.233 4.871 4.640 -0.003 0.000 0.211 96 D C 0.720 176.977 176.300 -0.072 0.000 1.077 96 D CA 0.265 54.215 54.000 -0.082 0.000 0.842 96 D CB 0.543 41.316 40.800 -0.045 0.000 0.947 96 D HN 0.397 nan 8.370 nan 0.000 0.509 97 G N -0.364 108.379 108.800 -0.096 0.000 3.100 97 G HA2 0.369 4.327 3.960 -0.003 0.000 0.174 97 G HA3 0.369 4.327 3.960 -0.003 0.000 0.174 97 G C 0.439 175.301 174.900 -0.064 0.000 1.136 97 G CA 0.126 45.189 45.100 -0.063 0.000 0.881 97 G HN 0.132 nan 8.290 nan 0.000 0.616 98 T N -1.870 112.657 114.554 -0.044 0.000 2.975 98 T HA 0.130 4.479 4.350 -0.003 0.000 0.257 98 T C 1.214 175.905 174.700 -0.015 0.000 1.003 98 T CA 1.224 63.310 62.100 -0.023 0.000 0.932 98 T CB 0.395 69.257 68.868 -0.009 0.000 1.087 98 T HN 0.398 nan 8.240 nan 0.000 0.512 99 D N 1.589 121.974 120.400 -0.025 0.000 2.347 99 D HA -0.021 4.617 4.640 -0.003 0.000 0.213 99 D C 0.344 176.653 176.300 0.016 0.000 0.985 99 D CA 0.049 54.047 54.000 -0.004 0.000 0.879 99 D CB -0.740 40.056 40.800 -0.006 0.000 0.919 99 D HN 0.230 nan 8.370 nan 0.000 0.526 100 N N 1.351 120.046 118.700 -0.009 0.000 2.735 100 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 100 N C 0.072 175.688 175.510 0.177 0.000 1.083 100 N CA 1.167 54.276 53.050 0.097 0.000 0.703 100 N CB -1.577 37.044 38.487 0.224 0.000 1.005 100 N HN 0.618 nan 8.380 nan 0.000 0.550 101 D N -1.368 119.067 120.400 0.058 0.000 2.317 101 D HA -0.123 4.515 4.640 -0.003 0.000 0.211 101 D C 0.718 177.119 176.300 0.169 0.000 0.966 101 D CA 0.391 54.448 54.000 0.095 0.000 0.876 101 D CB -0.382 40.441 40.800 0.038 0.000 0.927 101 D HN 0.516 nan 8.370 nan 0.000 0.519 102 Y N 0.239 120.551 120.300 0.020 0.000 4.079 102 Y HA -0.289 4.261 4.550 -0.001 0.000 0.223 102 Y C 0.630 176.550 175.900 0.034 0.000 1.155 102 Y CA 0.836 58.953 58.100 0.028 0.000 1.805 102 Y CB -2.404 36.072 38.460 0.027 0.000 1.571 102 Y HN 0.373 nan 8.280 nan 0.000 0.654 103 N N -1.893 116.851 118.700 0.074 0.000 2.204 103 N HA 0.059 4.798 4.740 -0.003 0.000 0.219 103 N C 0.666 176.209 175.510 0.055 0.000 1.151 103 N CA 0.572 53.663 53.050 0.069 0.000 0.867 103 N CB 0.192 38.704 38.487 0.042 0.000 1.043 103 N HN 0.235 nan 8.380 nan 0.000 0.516 104 D N 0.996 121.410 120.400 0.023 0.000 2.117 104 D HA 0.016 4.654 4.640 -0.003 0.000 0.198 104 D C 0.199 176.535 176.300 0.060 0.000 0.982 104 D CA 1.102 55.114 54.000 0.019 0.000 0.828 104 D CB 0.150 40.935 40.800 -0.025 0.000 0.967 104 D HN 0.472 nan 8.370 nan 0.000 0.464 105 A N 0.536 123.405 122.820 0.082 0.000 2.356 105 A HA 0.547 4.866 4.320 -0.003 0.000 0.310 105 A C -0.755 176.930 177.584 0.168 0.000 1.075 105 A CA -0.539 51.577 52.037 0.131 0.000 0.746 105 A CB 1.965 21.041 19.000 0.126 0.000 1.221 105 A HN -0.078 nan 8.150 nan 0.000 0.443 106 V N 2.881 122.933 119.914 0.229 0.000 2.417 106 V HA 0.546 4.664 4.120 -0.003 0.000 0.291 106 V C -0.446 175.859 176.094 0.352 0.000 1.024 106 V CA -0.451 62.007 62.300 0.263 0.000 0.861 106 V CB 1.567 33.519 31.823 0.215 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.436 107 V N 5.414 125.505 119.914 0.295 0.000 2.540 107 V HA 0.562 4.680 4.120 -0.003 0.000 0.302 107 V C -0.446 175.815 176.094 0.279 0.000 1.035 107 V CA -0.615 61.857 62.300 0.287 0.000 0.873 107 V CB 2.138 34.121 31.823 0.267 0.000 0.992 107 V HN 0.585 nan 8.190 nan 0.000 0.428 108 V N 6.100 126.186 119.914 0.287 0.000 2.487 108 V HA 0.547 4.665 4.120 -0.003 0.000 0.298 108 V C -0.342 175.890 176.094 0.231 0.000 1.028 108 V CA -0.424 62.033 62.300 0.261 0.000 0.860 108 V CB 1.900 33.921 31.823 0.329 0.000 0.991 108 V HN 0.697 nan 8.190 nan 0.000 0.427 109 I N 6.118 126.798 120.570 0.183 0.000 2.404 109 I HA 0.504 4.673 4.170 -0.003 0.000 0.293 109 I C -0.433 175.806 176.117 0.204 0.000 0.992 109 I CA -0.332 61.102 61.300 0.223 0.000 1.149 109 I CB 1.709 39.776 38.000 0.112 0.000 1.315 109 I HN 0.779 nan 8.210 nan 0.000 0.446 110 N N 6.621 125.463 118.700 0.237 0.000 2.225 110 N HA 0.522 5.260 4.740 -0.003 0.000 0.298 110 N C -1.714 173.936 175.510 0.233 0.000 1.076 110 N CA -0.699 52.357 53.050 0.010 0.000 0.792 110 N CB 2.320 40.705 38.487 -0.170 0.000 1.498 110 N HN 0.736 nan 8.380 nan 0.000 0.474 111 W N 0.201 121.396 121.300 -0.175 0.000 3.146 111 W HA 0.658 5.316 4.660 -0.002 0.000 0.319 111 W C -3.132 173.304 176.519 -0.139 0.000 1.258 111 W CA -1.585 55.707 57.345 -0.087 0.000 1.189 111 W CB 0.547 30.004 29.460 -0.005 0.000 1.412 111 W HN 0.294 nan 8.180 nan 0.000 0.567 112 P HA 0.302 nan 4.420 nan 0.000 0.274 112 P C -0.597 176.760 177.300 0.096 0.000 1.256 112 P CA -0.036 63.181 63.100 0.196 0.000 0.795 112 P CB 1.699 33.478 31.700 0.131 0.000 1.038 113 L N -0.518 120.770 121.223 0.107 0.000 2.347 113 L HA 0.748 5.086 4.340 -0.003 0.000 0.268 113 L C 1.078 177.970 176.870 0.037 0.000 1.019 113 L CA -0.416 54.459 54.840 0.057 0.000 0.806 113 L CB 0.674 42.767 42.059 0.056 0.000 1.339 113 L HN 0.761 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.003 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