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 1gzt_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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.899 117.432 114.554 -0.034 0.000 2.923 2 T HA 0.339 4.689 4.350 -0.001 0.000 0.304 2 T C -0.087 174.569 174.700 -0.072 0.000 1.044 2 T CA 0.606 62.676 62.100 -0.051 0.000 1.141 2 T CB -0.035 68.796 68.868 -0.061 0.000 1.023 2 T HN 0.527 nan 8.240 nan 0.000 0.533 3 Q N 0.542 120.293 119.800 -0.081 0.000 2.451 3 Q HA 0.534 4.874 4.340 -0.001 0.000 0.281 3 Q C 0.925 176.828 176.000 -0.162 0.000 1.099 3 Q CA -0.343 55.398 55.803 -0.103 0.000 0.806 3 Q CB 2.040 30.759 28.738 -0.032 0.000 1.419 3 Q HN 0.977 nan 8.270 nan 0.000 0.427 4 G N -0.011 108.627 108.800 -0.270 0.000 2.148 4 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 4 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 4 G C -0.247 174.309 174.900 -0.573 0.000 0.981 4 G CA 0.312 45.230 45.100 -0.305 0.000 0.670 4 G HN 0.320 nan 8.290 nan 0.000 0.528 5 V N 0.592 120.037 119.914 -0.782 0.000 2.448 5 V HA 0.825 4.944 4.120 -0.001 0.000 0.295 5 V C -0.399 175.204 176.094 -0.819 0.000 1.025 5 V CA -0.686 61.263 62.300 -0.585 0.000 0.859 5 V CB 1.313 32.971 31.823 -0.276 0.000 0.988 5 V HN 0.248 nan 8.190 nan 0.000 0.431 6 F N 1.144 121.075 119.950 -0.032 0.000 2.565 6 F HA 0.582 5.109 4.527 -0.001 0.000 0.313 6 F C 0.363 176.102 175.800 -0.101 0.000 1.091 6 F CA -0.749 57.227 58.000 -0.039 0.000 0.915 6 F CB 2.235 41.216 39.000 -0.032 0.000 1.208 6 F HN 0.241 nan 8.300 nan 0.000 0.453 7 T N 4.198 118.812 114.554 0.100 0.000 2.770 7 T HA 0.587 4.936 4.350 -0.001 0.000 0.297 7 T C -0.386 174.258 174.700 -0.093 0.000 0.997 7 T CA -0.364 61.727 62.100 -0.015 0.000 0.949 7 T CB 0.434 69.305 68.868 0.005 0.000 0.941 7 T HN 0.168 nan 8.240 nan 0.000 0.457 8 L N 5.443 126.493 121.223 -0.289 0.000 2.387 8 L HA 0.535 4.874 4.340 -0.001 0.000 0.266 8 L C -1.834 174.853 176.870 -0.304 0.000 1.059 8 L CA -2.254 52.256 54.840 -0.551 0.000 0.801 8 L CB 0.180 41.664 42.059 -0.959 0.000 1.223 8 L HN 0.363 nan 8.230 nan 0.000 0.456 9 P HA 0.102 nan 4.420 nan 0.000 0.267 9 P C -0.985 176.236 177.300 -0.132 0.000 1.200 9 P CA -0.393 62.638 63.100 -0.114 0.000 0.772 9 P CB 0.405 32.082 31.700 -0.038 0.000 0.855 10 A N 2.949 125.727 122.820 -0.070 0.000 2.425 10 A HA 0.096 4.415 4.320 -0.001 0.000 0.242 10 A C 0.856 178.419 177.584 -0.035 0.000 1.077 10 A CA -0.175 51.831 52.037 -0.052 0.000 0.781 10 A CB -0.719 18.264 19.000 -0.029 0.000 1.020 10 A HN 0.722 nan 8.150 nan 0.000 0.494 11 N N -0.222 118.466 118.700 -0.020 0.000 2.727 11 N HA -0.133 4.606 4.740 -0.001 0.000 0.249 11 N C -0.547 174.965 175.510 0.003 0.000 1.048 11 N CA 1.645 54.694 53.050 -0.003 0.000 0.714 11 N CB -1.408 37.078 38.487 -0.002 0.000 0.959 11 N HN 0.686 nan 8.380 nan 0.000 0.544 12 T N 0.649 115.205 114.554 0.003 0.000 2.824 12 T HA 0.346 4.696 4.350 -0.001 0.000 0.282 12 T C 0.608 175.356 174.700 0.079 0.000 0.993 12 T CA -0.685 61.424 62.100 0.015 0.000 0.967 12 T CB 1.907 70.742 68.868 -0.055 0.000 0.960 12 T HN 0.049 nan 8.240 nan 0.000 0.441 13 R N 2.193 122.736 120.500 0.071 0.000 2.543 13 R HA 0.525 4.864 4.340 -0.001 0.000 0.277 13 R C -0.508 175.893 176.300 0.168 0.000 1.074 13 R CA -0.150 55.981 56.100 0.051 0.000 1.076 13 R CB 0.304 30.609 30.300 0.008 0.000 0.993 13 R HN 0.644 nan 8.270 nan 0.000 0.459 14 F N -1.809 118.144 119.950 0.005 0.000 2.626 14 F HA 0.671 5.197 4.527 -0.001 0.000 0.311 14 F C -0.269 175.568 175.800 0.060 0.000 1.088 14 F CA -1.347 56.687 58.000 0.057 0.000 0.949 14 F CB 1.123 40.127 39.000 0.006 0.000 1.322 14 F HN 0.481 nan 8.300 nan 0.000 0.461 15 G N 0.742 109.674 108.800 0.220 0.000 2.389 15 G HA2 0.570 4.530 3.960 -0.001 0.000 0.317 15 G HA3 0.570 4.530 3.960 -0.001 0.000 0.317 15 G C -1.880 173.171 174.900 0.253 0.000 1.137 15 G CA -1.016 44.149 45.100 0.109 0.000 0.870 15 G HN 1.044 nan 8.290 nan 0.000 0.496 16 V N 1.214 121.232 119.914 0.174 0.000 2.686 16 V HA 0.814 4.934 4.120 -0.001 0.000 0.306 16 V C -0.660 175.516 176.094 0.137 0.000 1.065 16 V CA -0.359 62.095 62.300 0.257 0.000 0.894 16 V CB 2.238 34.288 31.823 0.377 0.000 1.004 16 V HN 0.857 nan 8.190 nan 0.000 0.424 17 T N 5.831 120.425 114.554 0.068 0.000 2.921 17 T HA 0.815 5.165 4.350 -0.001 0.000 0.297 17 T C -0.625 173.939 174.700 -0.227 0.000 1.013 17 T CA -0.052 61.931 62.100 -0.196 0.000 0.990 17 T CB 1.616 70.368 68.868 -0.195 0.000 1.023 17 T HN 1.165 nan 8.240 nan 0.000 0.447 18 A N 2.837 125.385 122.820 -0.453 0.000 2.355 18 A HA 0.926 5.246 4.320 -0.001 0.000 0.317 18 A C -1.333 175.978 177.584 -0.454 0.000 1.094 18 A CA -0.672 51.227 52.037 -0.232 0.000 0.764 18 A CB 0.732 19.755 19.000 0.039 0.000 1.230 18 A HN 0.706 nan 8.150 nan 0.000 0.448 19 F N 0.780 120.740 119.950 0.017 0.000 2.546 19 F HA 0.711 5.237 4.527 -0.000 0.000 0.320 19 F C 0.561 176.377 175.800 0.027 0.000 1.076 19 F CA -0.514 57.491 58.000 0.009 0.000 0.928 19 F CB 2.479 41.488 39.000 0.014 0.000 1.189 19 F HN 0.705 nan 8.300 nan 0.000 0.465 20 A N 1.989 124.925 122.820 0.193 0.000 2.342 20 A HA 0.724 5.043 4.320 -0.001 0.000 0.323 20 A C -0.791 176.853 177.584 0.099 0.000 1.125 20 A CA -0.656 51.453 52.037 0.120 0.000 0.785 20 A CB 0.768 19.815 19.000 0.078 0.000 1.221 20 A HN 0.797 nan 8.150 nan 0.000 0.463 21 N N 1.195 119.937 118.700 0.071 0.000 2.716 21 N HA 0.328 5.068 4.740 -0.001 0.000 0.245 21 N C -1.345 174.181 175.510 0.027 0.000 1.495 21 N CA 0.023 53.100 53.050 0.045 0.000 0.759 21 N CB 1.437 39.947 38.487 0.038 0.000 1.261 21 N HN 0.614 nan 8.380 nan 0.000 0.515 22 S N -0.642 115.072 115.700 0.024 0.000 2.578 22 S HA 0.200 4.670 4.470 -0.001 0.000 0.272 22 S C 0.844 175.451 174.600 0.012 0.000 1.145 22 S CA -0.311 57.897 58.200 0.012 0.000 0.835 22 S CB 0.832 64.038 63.200 0.009 0.000 1.104 22 S HN 0.265 nan 8.310 nan 0.000 0.458 23 S N 1.682 117.386 115.700 0.006 0.000 2.447 23 S HA 0.201 4.671 4.470 -0.001 0.000 0.233 23 S C 1.036 175.641 174.600 0.008 0.000 1.006 23 S CA 0.591 58.795 58.200 0.007 0.000 0.957 23 S CB -0.739 62.463 63.200 0.003 0.000 0.773 23 S HN 1.149 nan 8.310 nan 0.000 0.507 24 G N 0.852 109.656 108.800 0.007 0.000 2.420 24 G HA2 0.471 4.431 3.960 -0.001 0.000 0.284 24 G HA3 0.471 4.431 3.960 -0.001 0.000 0.284 24 G C -0.598 174.312 174.900 0.017 0.000 1.177 24 G CA -0.584 44.521 45.100 0.009 0.000 0.841 24 G HN 0.200 nan 8.290 nan 0.000 0.527 25 T N 2.906 117.471 114.554 0.018 0.000 2.817 25 T HA 0.136 4.486 4.350 -0.001 0.000 0.295 25 T C 0.252 174.969 174.700 0.030 0.000 0.958 25 T CA 0.129 62.244 62.100 0.025 0.000 1.157 25 T CB 0.570 69.451 68.868 0.022 0.000 0.898 25 T HN 0.380 nan 8.240 nan 0.000 0.536 26 Q N 2.588 122.413 119.800 0.041 0.000 2.235 26 Q HA 0.364 4.704 4.340 -0.001 0.000 0.250 26 Q C -0.174 175.863 176.000 0.061 0.000 0.909 26 Q CA -0.180 55.654 55.803 0.052 0.000 0.910 26 Q CB 1.431 30.209 28.738 0.068 0.000 1.223 26 Q HN 0.527 nan 8.270 nan 0.000 0.432 27 T N 1.614 116.201 114.554 0.055 0.000 2.791 27 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 27 T C -0.335 174.401 174.700 0.059 0.000 0.999 27 T CA -0.466 61.666 62.100 0.053 0.000 0.952 27 T CB 1.089 69.974 68.868 0.028 0.000 0.938 27 T HN 0.218 nan 8.240 nan 0.000 0.444 28 V N 4.376 124.337 119.914 0.079 0.000 2.384 28 V HA 0.522 4.641 4.120 -0.001 0.000 0.287 28 V C -0.093 175.978 176.094 -0.039 0.000 1.020 28 V CA -0.940 61.407 62.300 0.079 0.000 0.850 28 V CB 1.486 33.438 31.823 0.214 0.000 0.987 28 V HN 0.801 nan 8.190 nan 0.000 0.436 29 N N 4.266 122.947 118.700 -0.032 0.000 2.372 29 N HA 0.527 5.267 4.740 -0.001 0.000 0.285 29 N C -1.227 174.259 175.510 -0.040 0.000 1.008 29 N CA -0.358 52.644 53.050 -0.080 0.000 0.880 29 N CB 2.043 40.503 38.487 -0.045 0.000 1.239 29 N HN 0.335 nan 8.380 nan 0.000 0.484 30 V N 3.946 123.815 119.914 -0.076 0.000 2.357 30 V HA 0.469 4.588 4.120 -0.001 0.000 0.284 30 V C -0.408 175.698 176.094 0.021 0.000 1.018 30 V CA -0.736 61.575 62.300 0.018 0.000 0.841 30 V CB 0.867 32.720 31.823 0.051 0.000 0.991 30 V HN 0.508 nan 8.190 nan 0.000 0.437 31 L N 5.705 126.956 121.223 0.046 0.000 2.317 31 L HA 0.653 4.992 4.340 -0.001 0.000 0.281 31 L C -0.182 176.724 176.870 0.060 0.000 1.024 31 L CA -0.232 54.628 54.840 0.033 0.000 0.810 31 L CB 1.893 43.960 42.059 0.014 0.000 1.240 31 L HN 0.378 nan 8.230 nan 0.000 0.427 32 V N 2.966 122.912 119.914 0.055 0.000 2.444 32 V HA 0.380 4.499 4.120 -0.001 0.000 0.294 32 V C 0.300 176.409 176.094 0.025 0.000 1.022 32 V CA -0.737 61.600 62.300 0.062 0.000 0.850 32 V CB 1.396 33.283 31.823 0.107 0.000 0.992 32 V HN 0.851 nan 8.190 nan 0.000 0.426 33 N N 4.728 123.433 118.700 0.010 0.000 2.727 33 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 33 N C 0.644 176.152 175.510 -0.003 0.000 1.048 33 N CA 1.127 54.176 53.050 -0.001 0.000 0.714 33 N CB -0.951 37.535 38.487 -0.000 0.000 0.959 33 N HN 0.910 nan 8.380 nan 0.000 0.544 34 N N -2.213 116.485 118.700 -0.003 0.000 2.828 34 N HA -0.200 4.540 4.740 -0.001 0.000 0.248 34 N C -1.238 174.269 175.510 -0.005 0.000 1.044 34 N CA 1.415 54.462 53.050 -0.006 0.000 0.851 34 N CB -0.647 37.834 38.487 -0.009 0.000 1.136 34 N HN 0.598 nan 8.380 nan 0.000 0.572 35 E N 0.355 120.554 120.200 -0.002 0.000 2.248 35 E HA 0.327 4.677 4.350 -0.001 0.000 0.267 35 E C -0.203 176.392 176.600 -0.007 0.000 0.877 35 E CA -0.360 56.037 56.400 -0.006 0.000 0.759 35 E CB 1.304 31.001 29.700 -0.006 0.000 1.182 35 E HN -0.053 nan 8.360 nan 0.000 0.418 36 T N 1.879 116.422 114.554 -0.018 0.000 2.902 36 T HA 0.217 4.567 4.350 -0.001 0.000 0.301 36 T C 0.847 175.525 174.700 -0.037 0.000 1.012 36 T CA 0.511 62.592 62.100 -0.032 0.000 1.151 36 T CB 0.622 69.463 68.868 -0.045 0.000 0.946 36 T HN 0.556 nan 8.240 nan 0.000 0.542 37 A N 2.390 125.185 122.820 -0.042 0.000 2.211 37 A HA 0.738 5.057 4.320 -0.001 0.000 0.208 37 A C 0.832 178.359 177.584 -0.095 0.000 1.250 37 A CA 0.328 52.337 52.037 -0.047 0.000 0.935 37 A CB 0.543 19.537 19.000 -0.010 0.000 0.982 37 A HN 0.972 nan 8.150 nan 0.000 0.490 38 A N -1.282 121.441 122.820 -0.162 0.000 2.574 38 A HA 0.679 4.999 4.320 -0.001 0.000 0.297 38 A C -0.657 176.629 177.584 -0.496 0.000 1.062 38 A CA 0.126 51.968 52.037 -0.325 0.000 0.686 38 A CB 1.040 19.818 19.000 -0.370 0.000 1.285 38 A HN 0.445 nan 8.150 nan 0.000 0.403 39 T N 0.971 115.165 114.554 -0.599 0.000 2.952 39 T HA 0.740 5.089 4.350 -0.001 0.000 0.305 39 T C -1.868 172.519 174.700 -0.522 0.000 1.064 39 T CA -0.249 61.541 62.100 -0.518 0.000 1.008 39 T CB 0.296 69.037 68.868 -0.212 0.000 1.078 39 T HN 0.606 nan 8.240 nan 0.000 0.459 40 F N 1.755 121.706 119.950 0.003 0.000 2.565 40 F HA 0.768 5.294 4.527 -0.001 0.000 0.313 40 F C 0.275 176.075 175.800 0.001 0.000 1.091 40 F CA -0.924 57.073 58.000 -0.005 0.000 0.915 40 F CB 2.434 41.425 39.000 -0.015 0.000 1.208 40 F HN 0.439 nan 8.300 nan 0.000 0.453 41 S N 0.292 116.102 115.700 0.184 0.000 2.549 41 S HA 0.961 5.431 4.470 -0.001 0.000 0.280 41 S C -0.407 174.240 174.600 0.079 0.000 1.109 41 S CA -0.806 57.457 58.200 0.106 0.000 0.905 41 S CB 2.316 65.555 63.200 0.065 0.000 1.081 41 S HN 1.171 nan 8.310 nan 0.000 0.477 42 G N 1.025 109.861 108.800 0.060 0.000 2.340 42 G HA2 0.442 4.402 3.960 -0.001 0.000 0.298 42 G HA3 0.442 4.402 3.960 -0.001 0.000 0.298 42 G C -2.453 172.469 174.900 0.038 0.000 1.498 42 G CA -0.549 44.576 45.100 0.041 0.000 0.847 42 G HN 0.499 nan 8.290 nan 0.000 0.594 43 Q N 0.071 119.889 119.800 0.030 0.000 2.353 43 Q HA 0.758 5.098 4.340 -0.001 0.000 0.268 43 Q C -1.132 174.884 176.000 0.028 0.000 1.045 43 Q CA -0.646 55.173 55.803 0.028 0.000 0.811 43 Q CB 1.925 30.676 28.738 0.022 0.000 1.305 43 Q HN 0.960 nan 8.270 nan 0.000 0.447 44 S N 1.083 116.803 115.700 0.032 0.000 2.543 44 S HA 0.419 4.888 4.470 -0.001 0.000 0.274 44 S C -0.309 174.311 174.600 0.033 0.000 1.149 44 S CA 0.010 58.230 58.200 0.033 0.000 0.866 44 S CB 1.195 64.421 63.200 0.043 0.000 1.111 44 S HN 0.661 nan 8.310 nan 0.000 0.457 45 T N 0.389 114.959 114.554 0.027 0.000 3.129 45 T HA 0.338 4.687 4.350 -0.001 0.000 0.267 45 T C 0.280 174.994 174.700 0.024 0.000 1.018 45 T CA -0.163 61.951 62.100 0.024 0.000 0.903 45 T CB -0.396 68.481 68.868 0.016 0.000 1.067 45 T HN 0.373 nan 8.240 nan 0.000 0.549 46 N N 1.630 120.349 118.700 0.032 0.000 2.433 46 N HA 0.217 4.957 4.740 -0.001 0.000 0.270 46 N C 0.003 175.543 175.510 0.050 0.000 1.354 46 N CA -0.276 52.793 53.050 0.031 0.000 0.889 46 N CB -0.358 38.144 38.487 0.025 0.000 1.285 46 N HN 0.229 nan 8.380 nan 0.000 0.503 47 N N -0.441 118.302 118.700 0.071 0.000 2.747 47 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 47 N C -0.658 174.973 175.510 0.203 0.000 1.107 47 N CA 0.764 53.894 53.050 0.133 0.000 0.707 47 N CB -1.263 37.261 38.487 0.062 0.000 1.054 47 N HN 0.453 nan 8.380 nan 0.000 0.555 48 A N -0.541 122.352 122.820 0.122 0.000 2.531 48 A HA 0.306 4.625 4.320 -0.001 0.000 0.236 48 A C 0.705 178.318 177.584 0.049 0.000 1.062 48 A CA 0.183 52.267 52.037 0.078 0.000 0.760 48 A CB 0.506 19.526 19.000 0.033 0.000 0.995 48 A HN 0.316 nan 8.150 nan 0.000 0.501 49 V N 5.251 125.135 119.914 -0.050 0.000 2.326 49 V HA 0.012 4.131 4.120 -0.001 0.000 0.249 49 V C 1.467 177.409 176.094 -0.253 0.000 1.114 49 V CA 0.713 62.843 62.300 -0.283 0.000 1.028 49 V CB -0.558 31.082 31.823 -0.304 0.000 1.170 49 V HN 0.807 nan 8.190 nan 0.000 0.494 50 I N 1.569 121.996 120.570 -0.237 0.000 3.001 50 I HA 0.389 4.559 4.170 -0.001 0.000 0.268 50 I C 0.888 176.821 176.117 -0.307 0.000 1.267 50 I CA 0.811 62.013 61.300 -0.164 0.000 1.472 50 I CB -0.067 37.912 38.000 -0.036 0.000 1.089 50 I HN 0.572 nan 8.210 nan 0.000 0.468 51 G N -0.293 108.095 108.800 -0.687 0.000 2.556 51 G HA2 0.451 4.410 3.960 -0.001 0.000 0.294 51 G HA3 0.451 4.410 3.960 -0.001 0.000 0.294 51 G C -1.440 172.698 174.900 -1.271 0.000 1.516 51 G CA -0.159 44.240 45.100 -1.169 0.000 0.824 51 G HN 0.045 nan 8.290 nan 0.000 0.535 52 T N -0.630 113.467 114.554 -0.761 0.000 2.933 52 T HA 0.757 5.107 4.350 -0.001 0.000 0.305 52 T C -1.031 173.599 174.700 -0.117 0.000 1.092 52 T CA -0.360 61.499 62.100 -0.402 0.000 1.008 52 T CB 2.014 70.721 68.868 -0.268 0.000 1.102 52 T HN 0.873 nan 8.240 nan 0.000 0.469 53 Q N 2.082 121.899 119.800 0.028 0.000 2.522 53 Q HA 0.666 5.006 4.340 -0.001 0.000 0.285 53 Q C -2.002 173.977 176.000 -0.036 0.000 0.982 53 Q CA -0.775 55.062 55.803 0.058 0.000 0.805 53 Q CB 2.261 31.117 28.738 0.197 0.000 1.457 53 Q HN 0.542 nan 8.270 nan 0.000 0.394 54 V N 3.814 123.673 119.914 -0.091 0.000 2.370 54 V HA 0.519 4.639 4.120 -0.001 0.000 0.283 54 V C -0.380 175.547 176.094 -0.278 0.000 1.023 54 V CA -0.359 61.833 62.300 -0.181 0.000 0.857 54 V CB 1.054 32.810 31.823 -0.111 0.000 0.985 54 V HN 0.641 nan 8.190 nan 0.000 0.443 55 L N 3.737 124.615 121.223 -0.575 0.000 2.279 55 L HA 0.649 4.989 4.340 -0.001 0.000 0.262 55 L C -0.183 176.362 176.870 -0.542 0.000 1.019 55 L CA -0.769 53.711 54.840 -0.600 0.000 0.823 55 L CB 2.132 43.710 42.059 -0.802 0.000 1.358 55 L HN 0.510 nan 8.230 nan 0.000 0.432 56 N N -0.338 118.231 118.700 -0.218 0.000 2.372 56 N HA 0.117 4.856 4.740 -0.001 0.000 0.291 56 N C 0.614 176.219 175.510 0.158 0.000 1.024 56 N CA -0.087 52.952 53.050 -0.019 0.000 0.873 56 N CB 2.028 40.504 38.487 -0.018 0.000 1.206 56 N HN 0.690 nan 8.380 nan 0.000 0.486 57 S N 2.042 117.893 115.700 0.252 0.000 2.442 57 S HA 0.061 4.531 4.470 -0.001 0.000 0.236 57 S C 1.213 175.845 174.600 0.054 0.000 1.007 57 S CA 0.660 58.959 58.200 0.166 0.000 0.965 57 S CB -0.659 62.511 63.200 -0.049 0.000 0.773 57 S HN 1.015 nan 8.310 nan 0.000 0.504 58 G N 1.224 110.046 108.800 0.036 0.000 2.697 58 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.240 58 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.240 58 G C 0.750 175.647 174.900 -0.004 0.000 1.346 58 G CA 0.708 45.816 45.100 0.013 0.000 0.887 58 G HN 1.246 nan 8.290 nan 0.000 0.569 59 S N -0.913 114.784 115.700 -0.005 0.000 2.402 59 S HA -0.067 4.403 4.470 -0.001 0.000 0.229 59 S C 2.538 177.128 174.600 -0.016 0.000 1.021 59 S CA 2.382 60.576 58.200 -0.010 0.000 0.974 59 S CB -0.423 62.773 63.200 -0.007 0.000 0.800 59 S HN 2.250 nan 8.310 nan 0.000 0.484 60 S N 0.665 116.354 115.700 -0.018 0.000 2.439 60 S HA 0.386 4.855 4.470 -0.001 0.000 0.224 60 S C 1.891 176.466 174.600 -0.042 0.000 1.029 60 S CA 0.804 58.990 58.200 -0.025 0.000 0.946 60 S CB -0.908 62.280 63.200 -0.020 0.000 0.797 60 S HN 1.518 nan 8.310 nan 0.000 0.504 61 G N 1.459 110.225 108.800 -0.057 0.000 2.189 61 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.267 61 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.267 61 G C 0.007 174.832 174.900 -0.124 0.000 0.975 61 G CA 0.607 45.640 45.100 -0.110 0.000 0.644 61 G HN 0.794 nan 8.290 nan 0.000 0.537 62 K N 0.582 120.938 120.400 -0.073 0.000 2.316 62 K HA 0.530 4.850 4.320 -0.001 0.000 0.289 62 K C -0.313 176.254 176.600 -0.055 0.000 1.070 62 K CA -0.451 55.799 56.287 -0.061 0.000 0.928 62 K CB 0.785 33.263 32.500 -0.038 0.000 1.039 62 K HN 0.047 nan 8.250 nan 0.000 0.480 63 V N 4.858 124.734 119.914 -0.062 0.000 2.487 63 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 63 V C -0.669 175.452 176.094 0.044 0.000 1.028 63 V CA -0.803 61.482 62.300 -0.026 0.000 0.860 63 V CB 1.484 33.194 31.823 -0.189 0.000 0.991 63 V HN 0.825 nan 8.190 nan 0.000 0.427 64 Q N 3.151 122.981 119.800 0.050 0.000 2.347 64 Q HA 0.737 5.076 4.340 -0.001 0.000 0.271 64 Q C -1.944 174.103 176.000 0.078 0.000 1.064 64 Q CA -0.503 55.315 55.803 0.025 0.000 0.800 64 Q CB 2.554 31.281 28.738 -0.018 0.000 1.304 64 Q HN 0.567 nan 8.270 nan 0.000 0.438 65 V N 3.737 123.709 119.914 0.097 0.000 2.483 65 V HA 0.426 4.545 4.120 -0.001 0.000 0.295 65 V C -0.613 175.526 176.094 0.074 0.000 1.035 65 V CA -0.502 61.873 62.300 0.124 0.000 0.896 65 V CB 1.681 33.633 31.823 0.213 0.000 0.986 65 V HN 0.821 nan 8.190 nan 0.000 0.447 66 Q N 2.860 122.697 119.800 0.062 0.000 2.375 66 Q HA 0.795 5.134 4.340 -0.001 0.000 0.271 66 Q C -1.612 174.421 176.000 0.055 0.000 1.074 66 Q CA -0.768 55.062 55.803 0.045 0.000 0.808 66 Q CB 3.094 31.845 28.738 0.022 0.000 1.327 66 Q HN 0.537 nan 8.270 nan 0.000 0.441 67 V N 1.286 121.233 119.914 0.055 0.000 2.638 67 V HA 0.675 4.795 4.120 -0.001 0.000 0.306 67 V C -0.677 175.439 176.094 0.038 0.000 1.052 67 V CA -0.594 61.741 62.300 0.058 0.000 0.885 67 V CB 1.867 33.735 31.823 0.075 0.000 0.999 67 V HN 0.940 nan 8.190 nan 0.000 0.424 68 S N 2.816 118.535 115.700 0.032 0.000 2.627 68 S HA 0.873 5.343 4.470 -0.001 0.000 0.283 68 S C -1.240 173.372 174.600 0.020 0.000 1.127 68 S CA -0.853 57.359 58.200 0.021 0.000 0.863 68 S CB 2.189 65.397 63.200 0.015 0.000 1.121 68 S HN 0.466 nan 8.310 nan 0.000 0.479 69 V N 2.091 122.013 119.914 0.013 0.000 2.376 69 V HA 0.451 4.570 4.120 -0.001 0.000 0.287 69 V C -0.302 175.797 176.094 0.008 0.000 1.015 69 V CA -0.801 61.506 62.300 0.012 0.000 0.834 69 V CB 0.281 32.107 31.823 0.006 0.000 1.001 69 V HN 1.098 nan 8.190 nan 0.000 0.428 70 N N 4.108 122.814 118.700 0.010 0.000 2.716 70 N HA -0.233 4.507 4.740 -0.001 0.000 0.250 70 N C 1.137 176.651 175.510 0.006 0.000 1.033 70 N CA 0.948 54.003 53.050 0.007 0.000 0.727 70 N CB -0.790 37.700 38.487 0.006 0.000 0.950 70 N HN 1.395 nan 8.380 nan 0.000 0.541 71 G N -0.661 108.143 108.800 0.006 0.000 2.199 71 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.254 71 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.254 71 G C 0.114 175.016 174.900 0.004 0.000 0.982 71 G CA 0.366 45.469 45.100 0.005 0.000 0.632 71 G HN 0.624 nan 8.290 nan 0.000 0.529 72 R N 1.384 121.887 120.500 0.005 0.000 2.229 72 R HA 0.524 4.863 4.340 -0.001 0.000 0.328 72 R C -2.551 173.752 176.300 0.005 0.000 1.009 72 R CA -1.894 54.208 56.100 0.004 0.000 0.864 72 R CB 0.973 31.273 30.300 0.001 0.000 1.085 72 R HN 0.061 nan 8.270 nan 0.000 0.453 73 P HA 0.045 nan 4.420 nan 0.000 0.267 73 P C -0.923 176.383 177.300 0.011 0.000 1.205 73 P CA 0.094 63.201 63.100 0.012 0.000 0.765 73 P CB 1.195 32.902 31.700 0.013 0.000 0.828 74 S N 1.508 117.217 115.700 0.014 0.000 2.601 74 S HA 0.157 4.627 4.470 -0.001 0.000 0.271 74 S C -0.023 174.596 174.600 0.031 0.000 1.305 74 S CA -0.340 57.863 58.200 0.006 0.000 1.022 74 S CB 0.261 63.463 63.200 0.004 0.000 0.940 74 S HN 0.464 nan 8.310 nan 0.000 0.525 75 D N 1.182 121.601 120.400 0.032 0.000 2.351 75 D HA 0.335 4.975 4.640 -0.001 0.000 0.251 75 D C -0.736 175.693 176.300 0.215 0.000 1.137 75 D CA -0.020 54.049 54.000 0.115 0.000 0.879 75 D CB 0.362 41.255 40.800 0.154 0.000 1.181 75 D HN 0.273 nan 8.370 nan 0.000 0.448 76 L N 3.172 124.512 121.223 0.194 0.000 2.334 76 L HA 0.666 5.006 4.340 -0.001 0.000 0.272 76 L C -0.383 176.582 176.870 0.158 0.000 1.020 76 L CA -1.218 53.738 54.840 0.194 0.000 0.812 76 L CB 1.800 43.923 42.059 0.108 0.000 1.264 76 L HN 0.183 nan 8.230 nan 0.000 0.439 77 V N 1.366 121.363 119.914 0.138 0.000 2.876 77 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 77 V C -0.707 175.437 176.094 0.083 0.000 1.085 77 V CA -0.011 62.301 62.300 0.020 0.000 0.945 77 V CB 2.397 34.130 31.823 -0.151 0.000 1.017 77 V HN 0.998 nan 8.190 nan 0.000 0.428 78 S N 3.862 119.607 115.700 0.075 0.000 2.587 78 S HA 1.000 5.470 4.470 -0.001 0.000 0.269 78 S C -0.793 173.911 174.600 0.173 0.000 1.154 78 S CA -0.137 58.169 58.200 0.177 0.000 0.824 78 S CB 1.601 64.930 63.200 0.215 0.000 1.118 78 S HN 2.294 nan 8.310 nan 0.000 0.462 79 A N 0.506 123.483 122.820 0.262 0.000 2.586 79 A HA 0.812 5.131 4.320 -0.001 0.000 0.290 79 A C -1.759 175.972 177.584 0.246 0.000 1.086 79 A CA -0.682 51.486 52.037 0.218 0.000 0.665 79 A CB 1.488 20.551 19.000 0.104 0.000 1.279 79 A HN 1.009 nan 8.150 nan 0.000 0.423 80 Q N 0.197 120.109 119.800 0.186 0.000 2.353 80 Q HA 0.671 5.011 4.340 -0.001 0.000 0.268 80 Q C -1.373 174.663 176.000 0.060 0.000 1.045 80 Q CA -0.777 55.091 55.803 0.107 0.000 0.811 80 Q CB 2.108 30.940 28.738 0.156 0.000 1.305 80 Q HN 1.549 nan 8.270 nan 0.000 0.447 81 V N 1.515 121.450 119.914 0.036 0.000 2.735 81 V HA 0.719 4.839 4.120 -0.001 0.000 0.310 81 V C -0.814 175.297 176.094 0.029 0.000 1.061 81 V CA -0.743 61.573 62.300 0.027 0.000 0.913 81 V CB 1.714 33.535 31.823 -0.002 0.000 1.005 81 V HN 0.776 nan 8.190 nan 0.000 0.428 82 I N 4.811 125.382 120.570 0.002 0.000 2.436 82 I HA 0.496 4.666 4.170 -0.001 0.000 0.289 82 I C -0.670 175.447 176.117 -0.000 0.000 1.010 82 I CA -0.532 60.749 61.300 -0.033 0.000 1.098 82 I CB 1.952 39.918 38.000 -0.058 0.000 1.266 82 I HN 0.469 nan 8.210 nan 0.000 0.434 83 L N 4.827 126.061 121.223 0.018 0.000 2.317 83 L HA 0.346 4.685 4.340 -0.001 0.000 0.281 83 L C 1.095 177.962 176.870 -0.004 0.000 1.024 83 L CA -0.500 54.354 54.840 0.024 0.000 0.810 83 L CB 1.619 43.724 42.059 0.077 0.000 1.240 83 L HN 0.740 nan 8.230 nan 0.000 0.427 84 T N 2.241 116.793 114.554 -0.003 0.000 3.799 84 T HA -0.271 4.079 4.350 -0.001 0.000 0.358 84 T C 0.964 175.655 174.700 -0.015 0.000 0.759 84 T CA 1.274 63.369 62.100 -0.008 0.000 1.869 84 T CB -1.189 67.676 68.868 -0.005 0.000 1.837 84 T HN 0.897 nan 8.240 nan 0.000 0.762 85 N N -0.565 118.125 118.700 -0.018 0.000 2.708 85 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 85 N C 0.299 175.791 175.510 -0.030 0.000 1.123 85 N CA 2.382 55.421 53.050 -0.018 0.000 0.739 85 N CB -0.803 37.680 38.487 -0.007 0.000 1.113 85 N HN 0.966 nan 8.380 nan 0.000 0.561 86 E N -1.536 118.631 120.200 -0.055 0.000 2.701 86 E HA 0.242 4.591 4.350 -0.001 0.000 0.201 86 E C -0.642 175.862 176.600 -0.161 0.000 0.961 86 E CA -0.207 56.148 56.400 -0.075 0.000 1.659 86 E CB 0.002 29.673 29.700 -0.048 0.000 1.970 86 E HN 0.196 nan 8.360 nan 0.000 1.021 87 L N 2.626 123.744 121.223 -0.175 0.000 2.257 87 L HA 0.526 4.866 4.340 -0.001 0.000 0.290 87 L C -1.247 175.363 176.870 -0.434 0.000 1.044 87 L CA -0.204 54.459 54.840 -0.295 0.000 0.810 87 L CB 1.024 42.987 42.059 -0.159 0.000 1.193 87 L HN 0.073 nan 8.230 nan 0.000 0.425 88 N N 5.145 123.351 118.700 -0.823 0.000 2.362 88 N HA 0.453 5.193 4.740 -0.001 0.000 0.298 88 N C -1.548 173.330 175.510 -1.053 0.000 1.048 88 N CA -0.270 52.164 53.050 -1.027 0.000 0.858 88 N CB 1.582 38.834 38.487 -2.059 0.000 1.218 88 N HN 0.335 nan 8.380 nan 0.000 0.488 89 F N 0.783 120.449 119.950 -0.473 0.000 2.507 89 F HA 0.497 5.024 4.527 -0.000 0.000 0.328 89 F C 0.161 175.808 175.800 -0.254 0.000 1.136 89 F CA -0.922 56.914 58.000 -0.273 0.000 0.930 89 F CB 1.661 40.569 39.000 -0.154 0.000 1.166 89 F HN 0.344 nan 8.300 nan 0.000 0.436 90 A N 5.212 127.971 122.820 -0.102 0.000 2.271 90 A HA 0.878 5.198 4.320 -0.001 0.000 0.317 90 A C -1.092 176.356 177.584 -0.228 0.000 1.245 90 A CA -0.555 51.217 52.037 -0.442 0.000 0.857 90 A CB 0.556 18.857 19.000 -1.164 0.000 1.175 90 A HN 0.797 nan 8.150 nan 0.000 0.512 91 L N 2.790 123.996 121.223 -0.029 0.000 2.346 91 L HA 0.728 5.067 4.340 -0.001 0.000 0.276 91 L C -0.866 176.158 176.870 0.258 0.000 1.006 91 L CA -0.946 53.970 54.840 0.127 0.000 0.817 91 L CB 2.037 44.153 42.059 0.095 0.000 1.272 91 L HN 0.393 nan 8.230 nan 0.000 0.421 92 V N 1.214 121.277 119.914 0.248 0.000 2.638 92 V HA 0.770 4.889 4.120 -0.001 0.000 0.306 92 V C 0.223 176.442 176.094 0.209 0.000 1.052 92 V CA -0.473 61.983 62.300 0.260 0.000 0.885 92 V CB 1.882 33.882 31.823 0.295 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.164 111.085 108.800 0.201 0.000 2.511 93 G HA2 0.832 4.791 3.960 -0.001 0.000 0.318 93 G HA3 0.832 4.791 3.960 -0.001 0.000 0.318 93 G C -0.639 174.426 174.900 0.275 0.000 1.210 93 G CA -0.320 44.915 45.100 0.225 0.000 0.969 93 G HN 1.066 nan 8.290 nan 0.000 0.484 94 S N -0.810 115.030 115.700 0.233 0.000 2.537 94 S HA 0.654 5.124 4.470 -0.001 0.000 0.270 94 S C -1.509 173.019 174.600 -0.119 0.000 1.142 94 S CA -0.868 57.412 58.200 0.133 0.000 0.870 94 S CB 2.532 65.790 63.200 0.096 0.000 1.112 94 S HN 0.674 nan 8.310 nan 0.000 0.466 95 E N 0.805 120.799 120.200 -0.342 0.000 2.224 95 E HA 0.482 4.832 4.350 -0.001 0.000 0.265 95 E C -0.744 175.710 176.600 -0.245 0.000 0.878 95 E CA -0.562 55.513 56.400 -0.540 0.000 0.759 95 E CB 1.468 30.421 29.700 -1.246 0.000 1.164 95 E HN 0.711 nan 8.360 nan 0.000 0.414 96 D N 2.379 122.683 120.400 -0.161 0.000 2.398 96 D HA 0.265 4.904 4.640 -0.001 0.000 0.210 96 D C 0.656 176.914 176.300 -0.071 0.000 1.094 96 D CA 0.083 54.033 54.000 -0.084 0.000 0.839 96 D CB 0.559 41.331 40.800 -0.046 0.000 0.963 96 D HN 0.398 nan 8.370 nan 0.000 0.506 97 G N -0.443 108.299 108.800 -0.095 0.000 3.039 97 G HA2 0.384 4.344 3.960 -0.001 0.000 0.202 97 G HA3 0.384 4.344 3.960 -0.001 0.000 0.202 97 G C 0.398 175.260 174.900 -0.063 0.000 1.151 97 G CA 0.070 45.132 45.100 -0.063 0.000 0.836 97 G HN 0.118 nan 8.290 nan 0.000 0.598 98 T N -1.968 112.561 114.554 -0.042 0.000 2.975 98 T HA 0.129 4.479 4.350 -0.001 0.000 0.257 98 T C 1.241 175.934 174.700 -0.013 0.000 1.003 98 T CA 1.218 63.305 62.100 -0.022 0.000 0.932 98 T CB 0.388 69.251 68.868 -0.009 0.000 1.087 98 T HN 0.409 nan 8.240 nan 0.000 0.512 99 D N 2.056 122.442 120.400 -0.023 0.000 2.317 99 D HA -0.052 4.587 4.640 -0.001 0.000 0.211 99 D C 0.503 176.814 176.300 0.019 0.000 0.966 99 D CA 0.216 54.215 54.000 -0.003 0.000 0.876 99 D CB -1.174 39.623 40.800 -0.006 0.000 0.927 99 D HN 0.600 nan 8.370 nan 0.000 0.519 100 N N 0.782 119.480 118.700 -0.004 0.000 2.735 100 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 100 N C -0.258 175.365 175.510 0.189 0.000 1.083 100 N CA 0.619 53.733 53.050 0.106 0.000 0.703 100 N CB -0.740 37.883 38.487 0.227 0.000 1.005 100 N HN 0.454 nan 8.380 nan 0.000 0.550 101 D N -0.708 119.731 120.400 0.065 0.000 2.277 101 D HA -0.159 4.481 4.640 -0.001 0.000 0.208 101 D C 0.469 176.870 176.300 0.167 0.000 0.962 101 D CA 0.700 54.757 54.000 0.094 0.000 0.865 101 D CB -0.296 40.526 40.800 0.037 0.000 0.939 101 D HN 0.584 nan 8.370 nan 0.000 0.510 102 Y N 0.293 120.604 120.300 0.019 0.000 4.079 102 Y HA -0.291 4.258 4.550 -0.001 0.000 0.223 102 Y C 0.692 176.612 175.900 0.033 0.000 1.155 102 Y CA 0.841 58.958 58.100 0.028 0.000 1.805 102 Y CB -2.382 36.094 38.460 0.027 0.000 1.571 102 Y HN 0.366 nan 8.280 nan 0.000 0.654 103 N N -1.914 116.831 118.700 0.075 0.000 2.177 103 N HA 0.047 4.786 4.740 -0.001 0.000 0.218 103 N C 0.693 176.235 175.510 0.054 0.000 1.182 103 N CA 0.589 53.679 53.050 0.068 0.000 0.882 103 N CB 0.166 38.678 38.487 0.041 0.000 1.052 103 N HN 0.229 nan 8.380 nan 0.000 0.519 104 D N 1.151 121.564 120.400 0.022 0.000 2.117 104 D HA -0.023 4.617 4.640 -0.001 0.000 0.197 104 D C 0.240 176.576 176.300 0.059 0.000 0.987 104 D CA 1.281 55.292 54.000 0.018 0.000 0.829 104 D CB 0.086 40.871 40.800 -0.026 0.000 0.961 104 D HN 0.485 nan 8.370 nan 0.000 0.460 105 A N 0.461 123.329 122.820 0.080 0.000 2.356 105 A HA 0.547 4.866 4.320 -0.001 0.000 0.310 105 A C -0.757 176.925 177.584 0.163 0.000 1.075 105 A CA -0.550 51.564 52.037 0.128 0.000 0.746 105 A CB 1.985 21.059 19.000 0.123 0.000 1.221 105 A HN -0.074 nan 8.150 nan 0.000 0.443 106 V N 2.799 122.847 119.914 0.223 0.000 2.459 106 V HA 0.569 4.688 4.120 -0.001 0.000 0.295 106 V C -0.445 175.857 176.094 0.346 0.000 1.029 106 V CA -0.452 62.000 62.300 0.254 0.000 0.874 106 V CB 1.603 33.545 31.823 0.200 0.000 0.985 106 V HN 0.678 nan 8.190 nan 0.000 0.438 107 V N 5.250 125.339 119.914 0.292 0.000 2.588 107 V HA 0.573 4.692 4.120 -0.001 0.000 0.304 107 V C -0.507 175.752 176.094 0.274 0.000 1.042 107 V CA -0.619 61.853 62.300 0.286 0.000 0.877 107 V CB 2.155 34.136 31.823 0.264 0.000 0.996 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 6.021 126.103 119.914 0.281 0.000 2.487 108 V HA 0.549 4.668 4.120 -0.001 0.000 0.298 108 V C -0.382 175.846 176.094 0.223 0.000 1.028 108 V CA -0.406 62.046 62.300 0.253 0.000 0.860 108 V CB 1.900 33.913 31.823 0.317 0.000 0.991 108 V HN 0.703 nan 8.190 nan 0.000 0.427 109 I N 6.165 126.840 120.570 0.174 0.000 2.404 109 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 109 I C -0.450 175.782 176.117 0.191 0.000 0.992 109 I CA -0.328 61.100 61.300 0.213 0.000 1.149 109 I CB 1.729 39.790 38.000 0.102 0.000 1.315 109 I HN 0.782 nan 8.210 nan 0.000 0.446 110 N N 6.517 125.351 118.700 0.224 0.000 2.225 110 N HA 0.539 5.278 4.740 -0.001 0.000 0.298 110 N C -1.718 173.926 175.510 0.222 0.000 1.076 110 N CA -0.701 52.350 53.050 0.002 0.000 0.792 110 N CB 2.378 40.761 38.487 -0.172 0.000 1.498 110 N HN 0.737 nan 8.380 nan 0.000 0.474 111 W N -0.035 121.161 121.300 -0.172 0.000 3.146 111 W HA 0.642 5.301 4.660 -0.000 0.000 0.319 111 W C -3.179 173.260 176.519 -0.134 0.000 1.258 111 W CA -1.515 55.779 57.345 -0.084 0.000 1.189 111 W CB 0.489 29.948 29.460 -0.001 0.000 1.412 111 W HN 0.298 nan 8.180 nan 0.000 0.567 112 P HA 0.321 nan 4.420 nan 0.000 0.276 112 P C -0.581 176.773 177.300 0.090 0.000 1.261 112 P CA -0.047 63.165 63.100 0.187 0.000 0.800 112 P CB 1.668 33.441 31.700 0.121 0.000 1.066 113 L N -0.596 120.689 121.223 0.103 0.000 2.347 113 L HA 0.749 5.088 4.340 -0.001 0.000 0.268 113 L C 1.053 177.944 176.870 0.036 0.000 1.019 113 L CA -0.464 54.409 54.840 0.055 0.000 0.806 113 L CB 0.739 42.832 42.059 0.056 0.000 1.339 113 L HN 0.749 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.813 108.800 0.021 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.015 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925