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 2jdk_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 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.624 117.157 114.554 -0.035 0.000 2.946 2 T HA 0.423 4.771 4.350 -0.003 0.000 0.311 2 T C -0.158 174.498 174.700 -0.073 0.000 1.063 2 T CA 0.390 62.458 62.100 -0.052 0.000 1.139 2 T CB 0.121 68.951 68.868 -0.063 0.000 0.994 2 T HN 0.518 nan 8.240 nan 0.000 0.547 3 Q N 0.441 120.192 119.800 -0.082 0.000 2.451 3 Q HA 0.530 4.868 4.340 -0.003 0.000 0.281 3 Q C 0.866 176.765 176.000 -0.169 0.000 1.099 3 Q CA -0.461 55.279 55.803 -0.104 0.000 0.806 3 Q CB 2.053 30.772 28.738 -0.030 0.000 1.419 3 Q HN 0.986 nan 8.270 nan 0.000 0.427 4 G N 0.043 108.670 108.800 -0.289 0.000 2.143 4 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.249 4 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.249 4 G C -0.250 174.297 174.900 -0.590 0.000 0.981 4 G CA 0.277 45.187 45.100 -0.317 0.000 0.665 4 G HN 0.326 nan 8.290 nan 0.000 0.528 5 V N 0.600 120.035 119.914 -0.798 0.000 2.448 5 V HA 0.821 4.939 4.120 -0.003 0.000 0.295 5 V C -0.413 175.199 176.094 -0.804 0.000 1.025 5 V CA -0.702 61.242 62.300 -0.592 0.000 0.859 5 V CB 1.304 32.959 31.823 -0.280 0.000 0.988 5 V HN 0.247 nan 8.190 nan 0.000 0.431 6 F N 1.130 121.061 119.950 -0.032 0.000 2.565 6 F HA 0.580 5.104 4.527 -0.004 0.000 0.313 6 F C 0.387 176.126 175.800 -0.101 0.000 1.091 6 F CA -0.744 57.234 58.000 -0.037 0.000 0.915 6 F CB 2.224 41.208 39.000 -0.026 0.000 1.208 6 F HN 0.253 nan 8.300 nan 0.000 0.453 7 T N 4.305 118.920 114.554 0.101 0.000 2.753 7 T HA 0.572 4.920 4.350 -0.003 0.000 0.297 7 T C -0.310 174.334 174.700 -0.093 0.000 0.981 7 T CA -0.383 61.708 62.100 -0.016 0.000 0.956 7 T CB 0.414 69.284 68.868 0.003 0.000 0.936 7 T HN 0.161 nan 8.240 nan 0.000 0.463 8 L N 5.453 126.497 121.223 -0.298 0.000 2.416 8 L HA 0.506 4.844 4.340 -0.003 0.000 0.262 8 L C -1.755 174.927 176.870 -0.313 0.000 1.093 8 L CA -2.209 52.287 54.840 -0.573 0.000 0.801 8 L CB 0.025 41.484 42.059 -0.999 0.000 1.191 8 L HN 0.377 nan 8.230 nan 0.000 0.459 9 P HA 0.071 nan 4.420 nan 0.000 0.267 9 P C -0.977 176.239 177.300 -0.139 0.000 1.200 9 P CA -0.350 62.677 63.100 -0.122 0.000 0.772 9 P CB 0.401 32.075 31.700 -0.043 0.000 0.855 10 A N 3.086 125.863 122.820 -0.072 0.000 2.425 10 A HA 0.111 4.429 4.320 -0.003 0.000 0.242 10 A C 0.887 178.449 177.584 -0.037 0.000 1.077 10 A CA -0.194 51.810 52.037 -0.055 0.000 0.781 10 A CB -0.671 18.310 19.000 -0.030 0.000 1.020 10 A HN 0.721 nan 8.150 nan 0.000 0.494 11 N N -0.310 118.377 118.700 -0.022 0.000 2.727 11 N HA -0.132 4.606 4.740 -0.003 0.000 0.249 11 N C -0.513 174.999 175.510 0.002 0.000 1.048 11 N CA 1.653 54.701 53.050 -0.004 0.000 0.714 11 N CB -1.478 37.007 38.487 -0.003 0.000 0.959 11 N HN 0.687 nan 8.380 nan 0.000 0.544 12 T N 0.590 115.145 114.554 0.002 0.000 2.824 12 T HA 0.356 4.705 4.350 -0.003 0.000 0.282 12 T C 0.625 175.373 174.700 0.080 0.000 0.993 12 T CA -0.690 61.419 62.100 0.015 0.000 0.967 12 T CB 1.982 70.819 68.868 -0.053 0.000 0.960 12 T HN 0.038 nan 8.240 nan 0.000 0.441 13 R N 2.004 122.547 120.500 0.071 0.000 2.594 13 R HA 0.536 4.874 4.340 -0.003 0.000 0.272 13 R C -0.567 175.840 176.300 0.177 0.000 1.074 13 R CA -0.141 55.992 56.100 0.055 0.000 1.105 13 R CB 0.334 30.639 30.300 0.009 0.000 1.008 13 R HN 0.640 nan 8.270 nan 0.000 0.472 14 F N -2.053 117.899 119.950 0.003 0.000 2.645 14 F HA 0.641 5.167 4.527 -0.003 0.000 0.310 14 F C -0.289 175.547 175.800 0.061 0.000 1.102 14 F CA -1.369 56.665 58.000 0.057 0.000 0.952 14 F CB 1.045 40.050 39.000 0.008 0.000 1.326 14 F HN 0.490 nan 8.300 nan 0.000 0.456 15 G N 0.695 109.634 108.800 0.231 0.000 2.389 15 G HA2 0.566 4.524 3.960 -0.003 0.000 0.317 15 G HA3 0.566 4.524 3.960 -0.003 0.000 0.317 15 G C -1.854 173.202 174.900 0.259 0.000 1.137 15 G CA -1.004 44.166 45.100 0.117 0.000 0.870 15 G HN 1.029 nan 8.290 nan 0.000 0.496 16 V N 1.291 121.312 119.914 0.178 0.000 2.638 16 V HA 0.809 4.927 4.120 -0.003 0.000 0.306 16 V C -0.629 175.551 176.094 0.143 0.000 1.052 16 V CA -0.362 62.097 62.300 0.265 0.000 0.885 16 V CB 2.235 34.290 31.823 0.387 0.000 0.999 16 V HN 0.852 nan 8.190 nan 0.000 0.424 17 T N 5.853 120.450 114.554 0.071 0.000 2.921 17 T HA 0.814 5.162 4.350 -0.003 0.000 0.297 17 T C -0.612 173.950 174.700 -0.230 0.000 1.013 17 T CA -0.068 61.913 62.100 -0.198 0.000 0.990 17 T CB 1.617 70.360 68.868 -0.208 0.000 1.023 17 T HN 1.148 nan 8.240 nan 0.000 0.447 18 A N 2.801 125.349 122.820 -0.454 0.000 2.355 18 A HA 0.923 5.241 4.320 -0.003 0.000 0.317 18 A C -1.350 175.949 177.584 -0.475 0.000 1.094 18 A CA -0.658 51.236 52.037 -0.237 0.000 0.764 18 A CB 0.715 19.735 19.000 0.033 0.000 1.230 18 A HN 0.683 nan 8.150 nan 0.000 0.448 19 F N 0.711 120.672 119.950 0.018 0.000 2.546 19 F HA 0.732 5.258 4.527 -0.002 0.000 0.320 19 F C 0.563 176.380 175.800 0.027 0.000 1.076 19 F CA -0.479 57.527 58.000 0.010 0.000 0.928 19 F CB 2.435 41.444 39.000 0.015 0.000 1.189 19 F HN 0.713 nan 8.300 nan 0.000 0.465 20 A N 1.849 124.788 122.820 0.199 0.000 2.365 20 A HA 0.746 5.064 4.320 -0.003 0.000 0.318 20 A C -0.865 176.780 177.584 0.101 0.000 1.091 20 A CA -0.668 51.444 52.037 0.125 0.000 0.763 20 A CB 0.910 19.958 19.000 0.080 0.000 1.248 20 A HN 0.796 nan 8.150 nan 0.000 0.442 21 N N 1.111 119.855 118.700 0.072 0.000 2.716 21 N HA 0.341 5.079 4.740 -0.003 0.000 0.245 21 N C -1.360 174.166 175.510 0.027 0.000 1.495 21 N CA 0.020 53.097 53.050 0.045 0.000 0.759 21 N CB 1.445 39.955 38.487 0.037 0.000 1.261 21 N HN 0.628 nan 8.380 nan 0.000 0.515 22 S N -0.599 115.116 115.700 0.024 0.000 2.578 22 S HA 0.197 4.665 4.470 -0.003 0.000 0.272 22 S C 0.744 175.352 174.600 0.013 0.000 1.145 22 S CA -0.329 57.878 58.200 0.012 0.000 0.835 22 S CB 0.798 64.004 63.200 0.009 0.000 1.104 22 S HN 0.262 nan 8.310 nan 0.000 0.458 23 S N 1.548 117.252 115.700 0.007 0.000 2.481 23 S HA 0.224 4.692 4.470 -0.003 0.000 0.231 23 S C 1.022 175.627 174.600 0.009 0.000 0.996 23 S CA 0.476 58.680 58.200 0.008 0.000 0.942 23 S CB -0.651 62.551 63.200 0.004 0.000 0.768 23 S HN 1.145 nan 8.310 nan 0.000 0.520 24 G N 1.027 109.832 108.800 0.008 0.000 2.395 24 G HA2 0.463 4.422 3.960 -0.003 0.000 0.283 24 G HA3 0.463 4.422 3.960 -0.003 0.000 0.283 24 G C -0.531 174.379 174.900 0.017 0.000 1.178 24 G CA -0.558 44.548 45.100 0.009 0.000 0.837 24 G HN 0.201 nan 8.290 nan 0.000 0.518 25 T N 3.094 117.659 114.554 0.018 0.000 2.817 25 T HA 0.124 4.472 4.350 -0.003 0.000 0.295 25 T C 0.301 175.019 174.700 0.031 0.000 0.958 25 T CA 0.117 62.232 62.100 0.025 0.000 1.157 25 T CB 0.615 69.496 68.868 0.023 0.000 0.898 25 T HN 0.396 nan 8.240 nan 0.000 0.536 26 Q N 2.556 122.381 119.800 0.042 0.000 2.259 26 Q HA 0.353 4.692 4.340 -0.003 0.000 0.249 26 Q C -0.158 175.879 176.000 0.061 0.000 0.914 26 Q CA -0.140 55.695 55.803 0.053 0.000 0.904 26 Q CB 1.332 30.111 28.738 0.069 0.000 1.213 26 Q HN 0.543 nan 8.270 nan 0.000 0.428 27 T N 1.555 116.142 114.554 0.056 0.000 2.791 27 T HA 0.443 4.791 4.350 -0.003 0.000 0.288 27 T C -0.307 174.430 174.700 0.061 0.000 0.999 27 T CA -0.481 61.651 62.100 0.054 0.000 0.952 27 T CB 1.055 69.940 68.868 0.029 0.000 0.938 27 T HN 0.216 nan 8.240 nan 0.000 0.444 28 V N 4.938 124.900 119.914 0.080 0.000 2.384 28 V HA 0.469 4.587 4.120 -0.003 0.000 0.287 28 V C -0.298 175.776 176.094 -0.035 0.000 1.020 28 V CA -0.971 61.379 62.300 0.082 0.000 0.850 28 V CB 1.389 33.343 31.823 0.217 0.000 0.987 28 V HN 0.749 nan 8.190 nan 0.000 0.436 29 N N 3.225 121.907 118.700 -0.031 0.000 2.372 29 N HA 0.575 5.313 4.740 -0.003 0.000 0.291 29 N C -0.944 174.540 175.510 -0.043 0.000 1.024 29 N CA -0.326 52.675 53.050 -0.082 0.000 0.873 29 N CB 2.457 40.916 38.487 -0.048 0.000 1.206 29 N HN 0.376 nan 8.380 nan 0.000 0.486 30 V N 3.153 123.019 119.914 -0.080 0.000 2.357 30 V HA 0.423 4.542 4.120 -0.003 0.000 0.284 30 V C -0.300 175.805 176.094 0.020 0.000 1.018 30 V CA -0.741 61.568 62.300 0.015 0.000 0.841 30 V CB 1.119 32.969 31.823 0.045 0.000 0.991 30 V HN 0.395 nan 8.190 nan 0.000 0.437 31 L N 5.737 126.988 121.223 0.045 0.000 2.295 31 L HA 0.643 4.981 4.340 -0.003 0.000 0.285 31 L C -0.160 176.745 176.870 0.059 0.000 1.035 31 L CA -0.201 54.659 54.840 0.033 0.000 0.806 31 L CB 1.874 43.941 42.059 0.013 0.000 1.214 31 L HN 0.379 nan 8.230 nan 0.000 0.426 32 V N 3.115 123.062 119.914 0.056 0.000 2.448 32 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 32 V C 0.330 176.439 176.094 0.025 0.000 1.025 32 V CA -0.754 61.584 62.300 0.063 0.000 0.859 32 V CB 1.408 33.297 31.823 0.109 0.000 0.988 32 V HN 0.850 nan 8.190 nan 0.000 0.431 33 N N 4.730 123.435 118.700 0.009 0.000 2.727 33 N HA -0.218 4.521 4.740 -0.003 0.000 0.249 33 N C 0.657 176.165 175.510 -0.003 0.000 1.048 33 N CA 1.119 54.167 53.050 -0.002 0.000 0.714 33 N CB -0.912 37.574 38.487 -0.001 0.000 0.959 33 N HN 0.909 nan 8.380 nan 0.000 0.544 34 N N -2.108 116.590 118.700 -0.003 0.000 2.800 34 N HA -0.203 4.535 4.740 -0.003 0.000 0.250 34 N C -1.178 174.328 175.510 -0.005 0.000 1.078 34 N CA 1.418 54.464 53.050 -0.006 0.000 0.804 34 N CB -0.621 37.860 38.487 -0.010 0.000 1.135 34 N HN 0.605 nan 8.380 nan 0.000 0.565 35 E N 0.269 120.468 120.200 -0.002 0.000 2.248 35 E HA 0.329 4.677 4.350 -0.003 0.000 0.267 35 E C -0.203 176.393 176.600 -0.008 0.000 0.877 35 E CA -0.374 56.022 56.400 -0.006 0.000 0.759 35 E CB 1.285 30.982 29.700 -0.006 0.000 1.182 35 E HN -0.050 nan 8.360 nan 0.000 0.418 36 T N 1.830 116.373 114.554 -0.018 0.000 2.867 36 T HA 0.218 4.566 4.350 -0.003 0.000 0.297 36 T C 0.861 175.539 174.700 -0.038 0.000 0.989 36 T CA 0.414 62.494 62.100 -0.032 0.000 1.159 36 T CB 0.663 69.504 68.868 -0.046 0.000 0.928 36 T HN 0.556 nan 8.240 nan 0.000 0.538 37 A N 2.445 125.239 122.820 -0.043 0.000 2.211 37 A HA 0.737 5.056 4.320 -0.003 0.000 0.208 37 A C 0.901 178.426 177.584 -0.098 0.000 1.250 37 A CA 0.330 52.338 52.037 -0.048 0.000 0.935 37 A CB 0.500 19.494 19.000 -0.010 0.000 0.982 37 A HN 0.964 nan 8.150 nan 0.000 0.490 38 A N -1.365 121.355 122.820 -0.166 0.000 2.574 38 A HA 0.681 5.000 4.320 -0.003 0.000 0.297 38 A C -0.650 176.639 177.584 -0.491 0.000 1.062 38 A CA 0.078 51.919 52.037 -0.327 0.000 0.686 38 A CB 1.080 19.850 19.000 -0.383 0.000 1.285 38 A HN 0.398 nan 8.150 nan 0.000 0.403 39 T N 0.922 115.126 114.554 -0.584 0.000 2.952 39 T HA 0.726 5.074 4.350 -0.003 0.000 0.305 39 T C -1.865 172.539 174.700 -0.492 0.000 1.064 39 T CA -0.241 61.555 62.100 -0.507 0.000 1.008 39 T CB 0.253 68.998 68.868 -0.206 0.000 1.078 39 T HN 0.570 nan 8.240 nan 0.000 0.459 40 F N 1.846 121.798 119.950 0.003 0.000 2.565 40 F HA 0.769 5.294 4.527 -0.003 0.000 0.313 40 F C 0.316 176.117 175.800 0.001 0.000 1.091 40 F CA -0.942 57.054 58.000 -0.005 0.000 0.915 40 F CB 2.411 41.402 39.000 -0.015 0.000 1.208 40 F HN 0.422 nan 8.300 nan 0.000 0.453 41 S N 0.371 116.180 115.700 0.182 0.000 2.549 41 S HA 0.957 5.425 4.470 -0.003 0.000 0.280 41 S C -0.388 174.260 174.600 0.079 0.000 1.109 41 S CA -0.827 57.436 58.200 0.105 0.000 0.905 41 S CB 2.286 65.525 63.200 0.064 0.000 1.081 41 S HN 1.162 nan 8.310 nan 0.000 0.477 42 G N 1.019 109.856 108.800 0.061 0.000 2.338 42 G HA2 0.456 4.415 3.960 -0.003 0.000 0.295 42 G HA3 0.456 4.415 3.960 -0.003 0.000 0.295 42 G C -2.451 172.472 174.900 0.039 0.000 1.461 42 G CA -0.535 44.590 45.100 0.042 0.000 0.817 42 G HN 0.500 nan 8.290 nan 0.000 0.556 43 Q N 0.179 119.997 119.800 0.030 0.000 2.330 43 Q HA 0.711 5.049 4.340 -0.003 0.000 0.269 43 Q C -1.253 174.764 176.000 0.028 0.000 1.022 43 Q CA -0.613 55.207 55.803 0.029 0.000 0.796 43 Q CB 1.865 30.617 28.738 0.022 0.000 1.271 43 Q HN 0.814 nan 8.270 nan 0.000 0.450 44 S N 1.346 117.066 115.700 0.033 0.000 2.537 44 S HA 0.469 4.937 4.470 -0.003 0.000 0.270 44 S C -0.198 174.422 174.600 0.034 0.000 1.142 44 S CA -0.122 58.099 58.200 0.034 0.000 0.870 44 S CB 1.372 64.600 63.200 0.045 0.000 1.112 44 S HN 0.649 nan 8.310 nan 0.000 0.466 45 T N 0.487 115.058 114.554 0.027 0.000 3.174 45 T HA 0.358 4.707 4.350 -0.003 0.000 0.269 45 T C 0.199 174.913 174.700 0.024 0.000 1.017 45 T CA -0.243 61.872 62.100 0.024 0.000 0.899 45 T CB -0.413 68.464 68.868 0.016 0.000 1.077 45 T HN 0.386 nan 8.240 nan 0.000 0.552 46 N N 1.515 120.235 118.700 0.033 0.000 2.547 46 N HA 0.202 4.940 4.740 -0.003 0.000 0.285 46 N C -0.088 175.453 175.510 0.051 0.000 1.600 46 N CA -0.261 52.807 53.050 0.031 0.000 0.872 46 N CB -0.324 38.177 38.487 0.024 0.000 1.412 46 N HN 0.230 nan 8.380 nan 0.000 0.489 47 N N -0.481 118.264 118.700 0.074 0.000 2.776 47 N HA -0.182 4.556 4.740 -0.003 0.000 0.250 47 N C -0.577 175.056 175.510 0.206 0.000 1.112 47 N CA 0.791 53.922 53.050 0.134 0.000 0.733 47 N CB -1.264 37.257 38.487 0.057 0.000 1.097 47 N HN 0.478 nan 8.380 nan 0.000 0.558 48 A N -0.545 122.351 122.820 0.127 0.000 2.555 48 A HA 0.299 4.617 4.320 -0.003 0.000 0.233 48 A C 0.717 178.340 177.584 0.065 0.000 1.060 48 A CA 0.257 52.344 52.037 0.083 0.000 0.759 48 A CB 0.483 19.504 19.000 0.035 0.000 0.995 48 A HN 0.327 nan 8.150 nan 0.000 0.506 49 V N 4.957 124.845 119.914 -0.043 0.000 2.326 49 V HA 0.020 4.138 4.120 -0.003 0.000 0.249 49 V C 1.433 177.375 176.094 -0.253 0.000 1.114 49 V CA 0.735 62.865 62.300 -0.284 0.000 1.028 49 V CB -0.528 31.110 31.823 -0.308 0.000 1.170 49 V HN 0.796 nan 8.190 nan 0.000 0.494 50 I N 1.570 121.996 120.570 -0.241 0.000 3.001 50 I HA 0.424 4.592 4.170 -0.003 0.000 0.268 50 I C 0.879 176.805 176.117 -0.320 0.000 1.267 50 I CA 0.738 61.937 61.300 -0.167 0.000 1.472 50 I CB -0.033 37.944 38.000 -0.038 0.000 1.089 50 I HN 0.565 nan 8.210 nan 0.000 0.468 51 G N -0.262 108.118 108.800 -0.700 0.000 2.556 51 G HA2 0.454 4.412 3.960 -0.003 0.000 0.294 51 G HA3 0.454 4.412 3.960 -0.003 0.000 0.294 51 G C -1.463 172.684 174.900 -1.256 0.000 1.516 51 G CA -0.188 44.206 45.100 -1.177 0.000 0.824 51 G HN 0.032 nan 8.290 nan 0.000 0.535 52 T N -0.255 113.845 114.554 -0.755 0.000 2.933 52 T HA 0.761 5.109 4.350 -0.003 0.000 0.305 52 T C -1.019 173.609 174.700 -0.120 0.000 1.092 52 T CA -0.337 61.522 62.100 -0.402 0.000 1.008 52 T CB 1.872 70.579 68.868 -0.269 0.000 1.102 52 T HN 0.644 nan 8.240 nan 0.000 0.469 53 Q N 1.651 121.469 119.800 0.029 0.000 2.482 53 Q HA 0.574 4.912 4.340 -0.003 0.000 0.286 53 Q C -1.655 174.322 176.000 -0.038 0.000 1.007 53 Q CA -0.940 54.897 55.803 0.057 0.000 0.801 53 Q CB 2.772 31.626 28.738 0.193 0.000 1.455 53 Q HN 0.521 nan 8.270 nan 0.000 0.398 54 V N 2.888 122.746 119.914 -0.092 0.000 2.394 54 V HA 0.523 4.641 4.120 -0.003 0.000 0.282 54 V C -0.351 175.572 176.094 -0.284 0.000 1.031 54 V CA -0.333 61.855 62.300 -0.186 0.000 0.881 54 V CB 1.060 32.815 31.823 -0.113 0.000 0.982 54 V HN 0.548 nan 8.190 nan 0.000 0.451 55 L N 3.636 124.508 121.223 -0.585 0.000 2.283 55 L HA 0.646 4.984 4.340 -0.003 0.000 0.259 55 L C -0.239 176.308 176.870 -0.540 0.000 1.027 55 L CA -0.758 53.714 54.840 -0.612 0.000 0.828 55 L CB 2.187 43.750 42.059 -0.828 0.000 1.380 55 L HN 0.523 nan 8.230 nan 0.000 0.425 56 N N -0.303 118.270 118.700 -0.212 0.000 2.372 56 N HA 0.117 4.855 4.740 -0.003 0.000 0.291 56 N C 0.565 176.174 175.510 0.164 0.000 1.024 56 N CA -0.107 52.935 53.050 -0.013 0.000 0.873 56 N CB 2.032 40.509 38.487 -0.017 0.000 1.206 56 N HN 0.681 nan 8.380 nan 0.000 0.486 57 S N 1.987 117.845 115.700 0.263 0.000 2.507 57 S HA 0.076 4.545 4.470 -0.003 0.000 0.235 57 S C 1.195 175.826 174.600 0.052 0.000 0.988 57 S CA 0.595 58.898 58.200 0.171 0.000 0.944 57 S CB -0.674 62.499 63.200 -0.046 0.000 0.762 57 S HN 1.001 nan 8.310 nan 0.000 0.526 58 G N 1.381 110.203 108.800 0.037 0.000 2.692 58 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.248 58 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.248 58 G C 0.775 175.672 174.900 -0.005 0.000 1.340 58 G CA 0.698 45.806 45.100 0.013 0.000 0.896 58 G HN 1.260 nan 8.290 nan 0.000 0.570 59 S N -0.956 114.740 115.700 -0.006 0.000 2.423 59 S HA -0.045 4.423 4.470 -0.003 0.000 0.231 59 S C 2.494 177.084 174.600 -0.017 0.000 1.014 59 S CA 2.279 60.472 58.200 -0.011 0.000 0.965 59 S CB -0.388 62.807 63.200 -0.008 0.000 0.785 59 S HN 2.197 nan 8.310 nan 0.000 0.495 60 S N 0.486 116.174 115.700 -0.020 0.000 2.470 60 S HA 0.409 4.877 4.470 -0.003 0.000 0.222 60 S C 1.871 176.445 174.600 -0.044 0.000 1.024 60 S CA 0.700 58.884 58.200 -0.026 0.000 0.931 60 S CB -0.825 62.362 63.200 -0.021 0.000 0.791 60 S HN 1.460 nan 8.310 nan 0.000 0.513 61 G N 1.545 110.309 108.800 -0.060 0.000 2.189 61 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.267 61 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.267 61 G C 0.014 174.838 174.900 -0.127 0.000 0.975 61 G CA 0.633 45.664 45.100 -0.115 0.000 0.644 61 G HN 0.766 nan 8.290 nan 0.000 0.537 62 K N 0.592 120.946 120.400 -0.075 0.000 2.316 62 K HA 0.515 4.833 4.320 -0.003 0.000 0.289 62 K C -0.296 176.268 176.600 -0.060 0.000 1.070 62 K CA -0.414 55.835 56.287 -0.063 0.000 0.928 62 K CB 0.726 33.203 32.500 -0.039 0.000 1.039 62 K HN 0.046 nan 8.250 nan 0.000 0.480 63 V N 4.835 124.709 119.914 -0.067 0.000 2.487 63 V HA 0.291 4.410 4.120 -0.003 0.000 0.298 63 V C -0.651 175.467 176.094 0.039 0.000 1.028 63 V CA -0.806 61.476 62.300 -0.030 0.000 0.860 63 V CB 1.502 33.208 31.823 -0.195 0.000 0.991 63 V HN 0.818 nan 8.190 nan 0.000 0.427 64 Q N 3.144 122.972 119.800 0.047 0.000 2.347 64 Q HA 0.724 5.062 4.340 -0.003 0.000 0.271 64 Q C -1.924 174.122 176.000 0.076 0.000 1.064 64 Q CA -0.505 55.310 55.803 0.021 0.000 0.800 64 Q CB 2.521 31.247 28.738 -0.020 0.000 1.304 64 Q HN 0.572 nan 8.270 nan 0.000 0.438 65 V N 3.809 123.782 119.914 0.098 0.000 2.435 65 V HA 0.413 4.531 4.120 -0.003 0.000 0.290 65 V C -0.562 175.577 176.094 0.075 0.000 1.030 65 V CA -0.501 61.874 62.300 0.126 0.000 0.881 65 V CB 1.625 33.579 31.823 0.218 0.000 0.983 65 V HN 0.817 nan 8.190 nan 0.000 0.445 66 Q N 2.843 122.680 119.800 0.061 0.000 2.375 66 Q HA 0.777 5.116 4.340 -0.003 0.000 0.271 66 Q C -1.548 174.485 176.000 0.055 0.000 1.074 66 Q CA -0.714 55.116 55.803 0.045 0.000 0.808 66 Q CB 3.034 31.785 28.738 0.022 0.000 1.327 66 Q HN 0.557 nan 8.270 nan 0.000 0.441 67 V N 1.335 121.283 119.914 0.056 0.000 2.709 67 V HA 0.706 4.824 4.120 -0.003 0.000 0.308 67 V C -0.638 175.479 176.094 0.039 0.000 1.062 67 V CA -0.573 61.762 62.300 0.058 0.000 0.901 67 V CB 1.907 33.775 31.823 0.076 0.000 1.003 67 V HN 0.942 nan 8.190 nan 0.000 0.425 68 S N 2.603 118.323 115.700 0.033 0.000 2.618 68 S HA 0.853 5.321 4.470 -0.003 0.000 0.277 68 S C -1.316 173.297 174.600 0.021 0.000 1.138 68 S CA -0.827 57.386 58.200 0.021 0.000 0.844 68 S CB 2.122 65.331 63.200 0.015 0.000 1.127 68 S HN 0.471 nan 8.310 nan 0.000 0.474 69 V N 2.676 122.598 119.914 0.013 0.000 2.376 69 V HA 0.473 4.591 4.120 -0.003 0.000 0.287 69 V C -0.263 175.836 176.094 0.009 0.000 1.015 69 V CA -0.850 61.457 62.300 0.012 0.000 0.834 69 V CB 0.698 32.526 31.823 0.007 0.000 1.001 69 V HN 1.032 nan 8.190 nan 0.000 0.428 70 N N 4.442 123.149 118.700 0.010 0.000 2.699 70 N HA -0.243 4.495 4.740 -0.003 0.000 0.256 70 N C 1.286 176.800 175.510 0.006 0.000 0.993 70 N CA 1.384 54.438 53.050 0.008 0.000 0.759 70 N CB -0.701 37.790 38.487 0.006 0.000 0.906 70 N HN 1.473 nan 8.380 nan 0.000 0.541 71 G N -0.621 108.183 108.800 0.006 0.000 2.205 71 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.261 71 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.261 71 G C 0.135 175.038 174.900 0.005 0.000 0.980 71 G CA 0.599 45.702 45.100 0.005 0.000 0.632 71 G HN 0.676 nan 8.290 nan 0.000 0.533 72 R N 1.502 122.005 120.500 0.005 0.000 2.221 72 R HA 0.518 4.856 4.340 -0.003 0.000 0.327 72 R C -2.456 173.847 176.300 0.006 0.000 1.033 72 R CA -1.790 54.313 56.100 0.004 0.000 0.887 72 R CB 0.832 31.133 30.300 0.002 0.000 1.057 72 R HN 0.079 nan 8.270 nan 0.000 0.455 73 P HA 0.041 nan 4.420 nan 0.000 0.268 73 P C -0.922 176.384 177.300 0.011 0.000 1.204 73 P CA 0.099 63.206 63.100 0.012 0.000 0.768 73 P CB 1.223 32.931 31.700 0.013 0.000 0.842 74 S N 1.348 117.057 115.700 0.015 0.000 2.601 74 S HA 0.159 4.627 4.470 -0.003 0.000 0.271 74 S C -0.051 174.567 174.600 0.030 0.000 1.305 74 S CA -0.319 57.884 58.200 0.006 0.000 1.022 74 S CB 0.251 63.454 63.200 0.005 0.000 0.940 74 S HN 0.463 nan 8.310 nan 0.000 0.525 75 D N 1.191 121.609 120.400 0.031 0.000 2.308 75 D HA 0.346 4.984 4.640 -0.003 0.000 0.251 75 D C -0.717 175.711 176.300 0.214 0.000 1.127 75 D CA -0.055 54.013 54.000 0.113 0.000 0.876 75 D CB 0.369 41.259 40.800 0.151 0.000 1.176 75 D HN 0.268 nan 8.370 nan 0.000 0.446 76 L N 3.164 124.503 121.223 0.193 0.000 2.334 76 L HA 0.676 5.014 4.340 -0.003 0.000 0.272 76 L C -0.409 176.562 176.870 0.167 0.000 1.020 76 L CA -1.220 53.737 54.840 0.195 0.000 0.812 76 L CB 1.801 43.924 42.059 0.107 0.000 1.264 76 L HN 0.186 nan 8.230 nan 0.000 0.439 77 V N 1.307 121.309 119.914 0.145 0.000 2.841 77 V HA 0.815 4.933 4.120 -0.003 0.000 0.310 77 V C -0.712 175.435 176.094 0.088 0.000 1.090 77 V CA -0.023 62.293 62.300 0.028 0.000 0.930 77 V CB 2.394 34.128 31.823 -0.149 0.000 1.014 77 V HN 0.992 nan 8.190 nan 0.000 0.425 78 S N 4.120 119.869 115.700 0.082 0.000 2.588 78 S HA 1.020 5.488 4.470 -0.003 0.000 0.269 78 S C -0.732 173.976 174.600 0.180 0.000 1.157 78 S CA -0.164 58.147 58.200 0.186 0.000 0.824 78 S CB 1.783 65.117 63.200 0.223 0.000 1.126 78 S HN 2.259 nan 8.310 nan 0.000 0.464 79 A N 0.417 123.400 122.820 0.272 0.000 2.586 79 A HA 0.798 5.116 4.320 -0.003 0.000 0.290 79 A C -1.753 175.980 177.584 0.249 0.000 1.086 79 A CA -0.691 51.481 52.037 0.225 0.000 0.665 79 A CB 1.465 20.529 19.000 0.107 0.000 1.279 79 A HN 0.980 nan 8.150 nan 0.000 0.423 80 Q N 0.486 120.399 119.800 0.189 0.000 2.365 80 Q HA 0.708 5.046 4.340 -0.003 0.000 0.269 80 Q C -1.845 174.191 176.000 0.059 0.000 1.061 80 Q CA -0.630 55.235 55.803 0.103 0.000 0.816 80 Q CB 2.140 30.972 28.738 0.156 0.000 1.325 80 Q HN 0.712 nan 8.270 nan 0.000 0.446 81 V N 4.684 124.618 119.914 0.034 0.000 2.680 81 V HA 0.571 4.689 4.120 -0.003 0.000 0.309 81 V C -0.506 175.601 176.094 0.022 0.000 1.052 81 V CA -0.692 61.626 62.300 0.030 0.000 0.908 81 V CB 1.978 33.807 31.823 0.010 0.000 1.001 81 V HN 0.722 nan 8.190 nan 0.000 0.431 82 I N 4.802 125.371 120.570 -0.002 0.000 2.466 82 I HA 0.488 4.656 4.170 -0.003 0.000 0.289 82 I C -0.872 175.242 176.117 -0.004 0.000 1.026 82 I CA -0.438 60.836 61.300 -0.042 0.000 1.078 82 I CB 1.830 39.791 38.000 -0.066 0.000 1.249 82 I HN 0.302 nan 8.210 nan 0.000 0.429 83 L N 4.679 125.908 121.223 0.010 0.000 2.325 83 L HA 0.364 4.702 4.340 -0.003 0.000 0.278 83 L C 1.095 177.959 176.870 -0.009 0.000 1.023 83 L CA -0.542 54.310 54.840 0.021 0.000 0.811 83 L CB 1.654 43.759 42.059 0.076 0.000 1.249 83 L HN 0.733 nan 8.230 nan 0.000 0.431 84 T N 2.155 116.706 114.554 -0.006 0.000 3.799 84 T HA -0.272 4.076 4.350 -0.003 0.000 0.358 84 T C 0.950 175.640 174.700 -0.017 0.000 0.759 84 T CA 1.303 63.398 62.100 -0.010 0.000 1.869 84 T CB -1.196 67.668 68.868 -0.006 0.000 1.837 84 T HN 0.897 nan 8.240 nan 0.000 0.762 85 N N -0.673 118.014 118.700 -0.021 0.000 2.741 85 N HA -0.203 4.535 4.740 -0.003 0.000 0.251 85 N C 0.283 175.773 175.510 -0.034 0.000 1.112 85 N CA 2.290 55.327 53.050 -0.022 0.000 0.750 85 N CB -0.730 37.752 38.487 -0.009 0.000 1.119 85 N HN 0.911 nan 8.380 nan 0.000 0.561 86 E N -1.371 118.792 120.200 -0.062 0.000 2.820 86 E HA 0.279 4.627 4.350 -0.003 0.000 0.210 86 E C -0.682 175.818 176.600 -0.167 0.000 1.005 86 E CA -0.042 56.310 56.400 -0.080 0.000 1.678 86 E CB 0.045 29.714 29.700 -0.052 0.000 2.013 86 E HN 0.223 nan 8.360 nan 0.000 1.011 87 L N 2.342 123.451 121.223 -0.191 0.000 2.272 87 L HA 0.580 4.918 4.340 -0.003 0.000 0.289 87 L C -1.488 175.101 176.870 -0.469 0.000 1.032 87 L CA -0.286 54.366 54.840 -0.314 0.000 0.810 87 L CB 1.108 43.056 42.059 -0.185 0.000 1.205 87 L HN 0.028 nan 8.230 nan 0.000 0.422 88 N N 4.637 122.823 118.700 -0.857 0.000 2.362 88 N HA 0.629 5.367 4.740 -0.003 0.000 0.298 88 N C -1.617 173.244 175.510 -1.083 0.000 1.048 88 N CA -0.069 52.334 53.050 -1.078 0.000 0.858 88 N CB 1.250 38.415 38.487 -2.204 0.000 1.218 88 N HN 0.345 nan 8.380 nan 0.000 0.488 89 F N 0.753 120.410 119.950 -0.487 0.000 2.518 89 F HA 0.674 5.200 4.527 -0.002 0.000 0.323 89 F C -0.022 175.619 175.800 -0.265 0.000 1.129 89 F CA -1.075 56.756 58.000 -0.283 0.000 0.920 89 F CB 1.722 40.628 39.000 -0.157 0.000 1.160 89 F HN 0.370 nan 8.300 nan 0.000 0.440 90 A N 5.163 127.924 122.820 -0.099 0.000 2.287 90 A HA 0.873 5.191 4.320 -0.003 0.000 0.317 90 A C -1.146 176.293 177.584 -0.241 0.000 1.220 90 A CA -0.554 51.204 52.037 -0.465 0.000 0.835 90 A CB 0.607 18.864 19.000 -1.238 0.000 1.180 90 A HN 0.801 nan 8.150 nan 0.000 0.500 91 L N 2.809 124.011 121.223 -0.035 0.000 2.346 91 L HA 0.721 5.060 4.340 -0.003 0.000 0.276 91 L C -0.892 176.134 176.870 0.260 0.000 1.006 91 L CA -0.951 53.964 54.840 0.125 0.000 0.817 91 L CB 2.068 44.182 42.059 0.093 0.000 1.272 91 L HN 0.401 nan 8.230 nan 0.000 0.421 92 V N 1.281 121.345 119.914 0.251 0.000 2.638 92 V HA 0.759 4.877 4.120 -0.003 0.000 0.306 92 V C 0.233 176.454 176.094 0.211 0.000 1.052 92 V CA -0.478 61.980 62.300 0.265 0.000 0.885 92 V CB 1.859 33.862 31.823 0.300 0.000 0.999 92 V HN 0.881 nan 8.190 nan 0.000 0.424 93 G N 2.197 111.118 108.800 0.202 0.000 2.537 93 G HA2 0.839 4.797 3.960 -0.003 0.000 0.323 93 G HA3 0.839 4.797 3.960 -0.003 0.000 0.323 93 G C -0.629 174.436 174.900 0.274 0.000 1.207 93 G CA -0.298 44.938 45.100 0.227 0.000 0.976 93 G HN 1.084 nan 8.290 nan 0.000 0.487 94 S N -0.888 114.952 115.700 0.234 0.000 2.537 94 S HA 0.642 5.111 4.470 -0.003 0.000 0.270 94 S C -1.548 172.979 174.600 -0.122 0.000 1.142 94 S CA -0.863 57.413 58.200 0.126 0.000 0.870 94 S CB 2.503 65.760 63.200 0.096 0.000 1.112 94 S HN 0.690 nan 8.310 nan 0.000 0.466 95 E N 0.865 120.861 120.200 -0.341 0.000 2.218 95 E HA 0.468 4.816 4.350 -0.003 0.000 0.263 95 E C -0.662 175.792 176.600 -0.243 0.000 0.879 95 E CA -0.552 55.529 56.400 -0.531 0.000 0.762 95 E CB 1.437 30.400 29.700 -1.228 0.000 1.166 95 E HN 0.703 nan 8.360 nan 0.000 0.415 96 D N 2.462 122.768 120.400 -0.157 0.000 2.369 96 D HA 0.254 4.892 4.640 -0.003 0.000 0.211 96 D C 0.683 176.940 176.300 -0.071 0.000 1.077 96 D CA 0.185 54.135 54.000 -0.083 0.000 0.842 96 D CB 0.565 41.338 40.800 -0.045 0.000 0.947 96 D HN 0.402 nan 8.370 nan 0.000 0.509 97 G N -0.473 108.269 108.800 -0.096 0.000 3.000 97 G HA2 0.367 4.326 3.960 -0.003 0.000 0.170 97 G HA3 0.367 4.326 3.960 -0.003 0.000 0.170 97 G C 0.375 175.236 174.900 -0.065 0.000 1.160 97 G CA 0.064 45.126 45.100 -0.064 0.000 0.945 97 G HN 0.122 nan 8.290 nan 0.000 0.593 98 T N -1.887 112.641 114.554 -0.044 0.000 2.975 98 T HA 0.134 4.483 4.350 -0.003 0.000 0.257 98 T C 1.232 175.922 174.700 -0.016 0.000 1.003 98 T CA 1.232 63.318 62.100 -0.024 0.000 0.932 98 T CB 0.390 69.252 68.868 -0.009 0.000 1.087 98 T HN 0.409 nan 8.240 nan 0.000 0.512 99 D N 1.609 121.993 120.400 -0.027 0.000 2.317 99 D HA -0.042 4.597 4.640 -0.003 0.000 0.211 99 D C 0.342 176.650 176.300 0.014 0.000 0.966 99 D CA 0.086 54.083 54.000 -0.006 0.000 0.876 99 D CB -0.783 40.012 40.800 -0.008 0.000 0.927 99 D HN 0.233 nan 8.370 nan 0.000 0.519 100 N N 1.392 120.083 118.700 -0.015 0.000 2.735 100 N HA -0.162 4.577 4.740 -0.003 0.000 0.248 100 N C 0.043 175.654 175.510 0.168 0.000 1.083 100 N CA 1.160 54.264 53.050 0.089 0.000 0.703 100 N CB -1.531 37.088 38.487 0.220 0.000 1.005 100 N HN 0.624 nan 8.380 nan 0.000 0.550 101 D N -1.428 119.005 120.400 0.055 0.000 2.277 101 D HA -0.124 4.514 4.640 -0.003 0.000 0.208 101 D C 0.683 177.081 176.300 0.164 0.000 0.962 101 D CA 0.392 54.447 54.000 0.092 0.000 0.865 101 D CB -0.389 40.433 40.800 0.035 0.000 0.939 101 D HN 0.513 nan 8.370 nan 0.000 0.510 102 Y N 0.312 120.623 120.300 0.019 0.000 4.079 102 Y HA -0.282 4.267 4.550 -0.001 0.000 0.223 102 Y C 0.605 176.524 175.900 0.032 0.000 1.155 102 Y CA 0.812 58.929 58.100 0.027 0.000 1.805 102 Y CB -2.450 36.026 38.460 0.026 0.000 1.571 102 Y HN 0.374 nan 8.280 nan 0.000 0.654 103 N N -2.019 116.724 118.700 0.072 0.000 2.200 103 N HA 0.066 4.804 4.740 -0.003 0.000 0.224 103 N C 0.641 176.183 175.510 0.054 0.000 1.179 103 N CA 0.509 53.599 53.050 0.067 0.000 0.877 103 N CB 0.219 38.730 38.487 0.040 0.000 1.072 103 N HN 0.224 nan 8.380 nan 0.000 0.519 104 D N 0.976 121.390 120.400 0.023 0.000 2.144 104 D HA 0.036 4.674 4.640 -0.003 0.000 0.200 104 D C 0.189 176.525 176.300 0.059 0.000 0.978 104 D CA 1.046 55.057 54.000 0.018 0.000 0.833 104 D CB 0.206 40.990 40.800 -0.026 0.000 0.961 104 D HN 0.479 nan 8.370 nan 0.000 0.470 105 A N 0.418 123.287 122.820 0.081 0.000 2.356 105 A HA 0.559 4.877 4.320 -0.003 0.000 0.310 105 A C -0.786 176.897 177.584 0.166 0.000 1.075 105 A CA -0.542 51.573 52.037 0.130 0.000 0.746 105 A CB 2.005 21.081 19.000 0.125 0.000 1.221 105 A HN -0.084 nan 8.150 nan 0.000 0.443 106 V N 2.548 122.599 119.914 0.228 0.000 2.495 106 V HA 0.596 4.714 4.120 -0.003 0.000 0.298 106 V C -0.487 175.815 176.094 0.347 0.000 1.031 106 V CA -0.467 61.990 62.300 0.261 0.000 0.871 106 V CB 1.650 33.598 31.823 0.209 0.000 0.988 106 V HN 0.691 nan 8.190 nan 0.000 0.432 107 V N 5.090 125.182 119.914 0.296 0.000 2.588 107 V HA 0.572 4.690 4.120 -0.003 0.000 0.304 107 V C -0.530 175.731 176.094 0.279 0.000 1.042 107 V CA -0.622 61.851 62.300 0.288 0.000 0.877 107 V CB 2.157 34.139 31.823 0.266 0.000 0.996 107 V HN 0.581 nan 8.190 nan 0.000 0.425 108 V N 5.948 126.034 119.914 0.286 0.000 2.487 108 V HA 0.552 4.670 4.120 -0.003 0.000 0.298 108 V C -0.372 175.861 176.094 0.230 0.000 1.028 108 V CA -0.417 62.039 62.300 0.260 0.000 0.860 108 V CB 1.930 33.948 31.823 0.326 0.000 0.991 108 V HN 0.702 nan 8.190 nan 0.000 0.427 109 I N 6.103 126.784 120.570 0.184 0.000 2.404 109 I HA 0.508 4.677 4.170 -0.003 0.000 0.293 109 I C -0.459 175.783 176.117 0.209 0.000 0.992 109 I CA -0.355 61.080 61.300 0.223 0.000 1.149 109 I CB 1.742 39.808 38.000 0.110 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.599 125.445 118.700 0.243 0.000 2.225 110 N HA 0.522 5.260 4.740 -0.003 0.000 0.298 110 N C -1.707 173.947 175.510 0.240 0.000 1.076 110 N CA -0.684 52.377 53.050 0.018 0.000 0.792 110 N CB 2.365 40.758 38.487 -0.156 0.000 1.498 110 N HN 0.735 nan 8.380 nan 0.000 0.474 111 W N 0.208 121.406 121.300 -0.171 0.000 3.066 111 W HA 0.662 5.321 4.660 -0.002 0.000 0.330 111 W C -3.104 173.333 176.519 -0.137 0.000 1.253 111 W CA -1.561 55.733 57.345 -0.085 0.000 1.187 111 W CB 0.403 29.861 29.460 -0.004 0.000 1.434 111 W HN 0.296 nan 8.180 nan 0.000 0.572 112 P HA 0.287 nan 4.420 nan 0.000 0.274 112 P C -0.588 176.770 177.300 0.097 0.000 1.256 112 P CA -0.012 63.210 63.100 0.204 0.000 0.795 112 P CB 1.653 33.436 31.700 0.138 0.000 1.038 113 L N -0.605 120.682 121.223 0.107 0.000 2.347 113 L HA 0.723 5.061 4.340 -0.003 0.000 0.268 113 L C 1.087 177.979 176.870 0.037 0.000 1.019 113 L CA -0.390 54.484 54.840 0.057 0.000 0.806 113 L CB 0.661 42.755 42.059 0.058 0.000 1.339 113 L HN 0.768 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 45.109 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925