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 2jdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV 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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.836 117.370 114.554 -0.034 0.000 2.934 2 T HA 0.412 4.725 4.350 -0.062 0.000 0.306 2 T C -0.134 174.523 174.700 -0.071 0.000 1.042 2 T CA 0.467 62.536 62.100 -0.051 0.000 1.145 2 T CB 0.082 68.912 68.868 -0.063 0.000 0.982 2 T HN 0.512 nan 8.240 nan 0.000 0.544 3 Q N 0.630 120.382 119.800 -0.079 0.000 2.451 3 Q HA 0.539 4.842 4.340 -0.062 0.000 0.281 3 Q C 0.887 176.788 176.000 -0.165 0.000 1.099 3 Q CA -0.437 55.305 55.803 -0.101 0.000 0.806 3 Q CB 2.076 30.798 28.738 -0.027 0.000 1.419 3 Q HN 0.964 nan 8.270 nan 0.000 0.427 4 G N -0.034 108.597 108.800 -0.280 0.000 2.159 4 G HA2 -0.222 3.701 3.960 -0.062 0.000 0.256 4 G HA3 -0.222 3.701 3.960 -0.062 0.000 0.256 4 G C -0.256 174.241 174.900 -0.671 0.000 0.977 4 G CA 0.240 45.141 45.100 -0.332 0.000 0.652 4 G HN 0.326 nan 8.290 nan 0.000 0.531 5 V N 0.715 120.113 119.914 -0.861 0.000 2.448 5 V HA 0.816 4.899 4.120 -0.062 0.000 0.295 5 V C -0.437 175.144 176.094 -0.854 0.000 1.025 5 V CA -0.673 61.235 62.300 -0.654 0.000 0.859 5 V CB 1.246 32.888 31.823 -0.303 0.000 0.988 5 V HN 0.259 nan 8.190 nan 0.000 0.431 6 F N 1.098 121.026 119.950 -0.036 0.000 2.556 6 F HA 0.520 5.016 4.527 -0.051 0.000 0.314 6 F C 0.424 176.160 175.800 -0.107 0.000 1.106 6 F CA -0.754 57.224 58.000 -0.037 0.000 0.911 6 F CB 2.054 41.047 39.000 -0.013 0.000 1.190 6 F HN 0.246 nan 8.300 nan 0.000 0.448 7 T N 4.645 119.257 114.554 0.097 0.000 2.727 7 T HA 0.530 4.843 4.350 -0.062 0.000 0.298 7 T C -0.196 174.445 174.700 -0.098 0.000 0.942 7 T CA -0.315 61.775 62.100 -0.018 0.000 0.997 7 T CB 0.164 69.032 68.868 0.000 0.000 0.917 7 T HN 0.160 nan 8.240 nan 0.000 0.487 8 L N 5.768 126.806 121.223 -0.309 0.000 2.416 8 L HA 0.503 4.806 4.340 -0.062 0.000 0.262 8 L C -1.815 174.850 176.870 -0.342 0.000 1.093 8 L CA -2.337 52.141 54.840 -0.602 0.000 0.801 8 L CB 0.027 41.472 42.059 -1.024 0.000 1.191 8 L HN 0.363 nan 8.230 nan 0.000 0.459 9 P HA 0.103 nan 4.420 nan 0.000 0.268 9 P C -0.950 176.257 177.300 -0.154 0.000 1.205 9 P CA -0.415 62.599 63.100 -0.144 0.000 0.771 9 P CB 0.437 32.099 31.700 -0.063 0.000 0.858 10 A N 3.428 126.196 122.820 -0.087 0.000 2.520 10 A HA 0.051 4.334 4.320 -0.062 0.000 0.235 10 A C 0.943 178.498 177.584 -0.049 0.000 1.065 10 A CA 0.027 52.025 52.037 -0.066 0.000 0.764 10 A CB -0.784 18.193 19.000 -0.039 0.000 1.002 10 A HN 0.730 nan 8.150 nan 0.000 0.502 11 N N -0.208 118.472 118.700 -0.033 0.000 2.754 11 N HA -0.131 4.572 4.740 -0.062 0.000 0.248 11 N C -0.495 175.012 175.510 -0.005 0.000 1.093 11 N CA 1.638 54.681 53.050 -0.011 0.000 0.699 11 N CB -1.639 36.843 38.487 -0.008 0.000 1.016 11 N HN 0.736 nan 8.380 nan 0.000 0.552 12 T N 0.541 115.089 114.554 -0.010 0.000 2.807 12 T HA 0.399 4.712 4.350 -0.062 0.000 0.279 12 T C 0.642 175.385 174.700 0.071 0.000 0.993 12 T CA -0.660 61.443 62.100 0.004 0.000 0.970 12 T CB 1.997 70.827 68.868 -0.064 0.000 0.950 12 T HN 0.051 nan 8.240 nan 0.000 0.441 13 R N 1.932 122.474 120.500 0.069 0.000 2.491 13 R HA 0.513 4.816 4.340 -0.062 0.000 0.283 13 R C -0.431 175.971 176.300 0.169 0.000 1.072 13 R CA -0.132 56.002 56.100 0.055 0.000 1.048 13 R CB 0.194 30.500 30.300 0.010 0.000 0.983 13 R HN 0.645 nan 8.270 nan 0.000 0.450 14 F N -1.174 118.786 119.950 0.016 0.000 2.613 14 F HA 0.735 5.220 4.527 -0.071 0.000 0.314 14 F C -0.059 175.791 175.800 0.083 0.000 1.075 14 F CA -1.495 56.554 58.000 0.082 0.000 0.945 14 F CB 1.152 40.181 39.000 0.049 0.000 1.310 14 F HN 0.465 nan 8.300 nan 0.000 0.467 15 G N 0.739 109.676 108.800 0.228 0.000 2.367 15 G HA2 0.562 4.485 3.960 -0.062 0.000 0.314 15 G HA3 0.562 4.485 3.960 -0.062 0.000 0.314 15 G C -1.867 173.188 174.900 0.258 0.000 1.130 15 G CA -0.986 44.182 45.100 0.115 0.000 0.864 15 G HN 1.049 nan 8.290 nan 0.000 0.486 16 V N 1.595 121.620 119.914 0.186 0.000 2.623 16 V HA 0.816 4.899 4.120 -0.062 0.000 0.304 16 V C -0.638 175.582 176.094 0.210 0.000 1.054 16 V CA -0.353 62.123 62.300 0.292 0.000 0.882 16 V CB 2.146 34.212 31.823 0.405 0.000 1.002 16 V HN 0.840 nan 8.190 nan 0.000 0.424 17 T N 5.906 120.540 114.554 0.134 0.000 2.916 17 T HA 0.845 5.158 4.350 -0.062 0.000 0.298 17 T C -0.560 174.047 174.700 -0.155 0.000 1.031 17 T CA -0.049 61.975 62.100 -0.127 0.000 0.993 17 T CB 1.642 70.402 68.868 -0.181 0.000 1.045 17 T HN 1.193 nan 8.240 nan 0.000 0.454 18 A N 2.614 125.224 122.820 -0.349 0.000 2.374 18 A HA 0.949 5.232 4.320 -0.062 0.000 0.317 18 A C -1.457 175.855 177.584 -0.453 0.000 1.094 18 A CA -0.706 51.220 52.037 -0.185 0.000 0.765 18 A CB 0.908 19.993 19.000 0.142 0.000 1.268 18 A HN 0.698 nan 8.150 nan 0.000 0.438 19 F N 0.371 120.353 119.950 0.053 0.000 2.577 19 F HA 0.728 5.216 4.527 -0.066 0.000 0.318 19 F C 0.535 176.360 175.800 0.041 0.000 1.065 19 F CA -0.508 57.511 58.000 0.031 0.000 0.929 19 F CB 2.480 41.498 39.000 0.029 0.000 1.237 19 F HN 0.729 nan 8.300 nan 0.000 0.468 20 A N 1.585 124.533 122.820 0.213 0.000 2.350 20 A HA 0.733 5.016 4.320 -0.062 0.000 0.324 20 A C -0.798 176.850 177.584 0.107 0.000 1.118 20 A CA -0.659 51.458 52.037 0.133 0.000 0.783 20 A CB 0.838 19.890 19.000 0.087 0.000 1.236 20 A HN 0.794 nan 8.150 nan 0.000 0.457 21 N N 0.648 119.394 118.700 0.076 0.000 2.697 21 N HA 0.504 5.207 4.740 -0.062 0.000 0.253 21 N C -1.062 174.466 175.510 0.030 0.000 1.604 21 N CA 0.268 53.346 53.050 0.048 0.000 0.772 21 N CB 1.499 40.010 38.487 0.040 0.000 1.267 21 N HN 0.970 nan 8.380 nan 0.000 0.510 22 A N -0.310 122.526 122.820 0.027 0.000 2.597 22 A HA 0.465 4.748 4.320 -0.062 0.000 0.292 22 A C 0.870 178.462 177.584 0.014 0.000 1.057 22 A CA -0.339 51.707 52.037 0.015 0.000 0.674 22 A CB 0.435 19.441 19.000 0.011 0.000 1.278 22 A HN 0.151 nan 8.150 nan 0.000 0.416 23 S N 0.302 116.006 115.700 0.008 0.000 2.383 23 S HA 0.190 4.623 4.470 -0.062 0.000 0.227 23 S C 1.086 175.692 174.600 0.010 0.000 1.026 23 S CA 1.219 59.423 58.200 0.008 0.000 0.981 23 S CB -0.499 62.704 63.200 0.004 0.000 0.818 23 S HN 1.935 nan 8.310 nan 0.000 0.472 24 G N 0.694 109.500 108.800 0.009 0.000 2.425 24 G HA2 0.490 4.413 3.960 -0.062 0.000 0.302 24 G HA3 0.490 4.413 3.960 -0.062 0.000 0.302 24 G C -0.643 174.268 174.900 0.018 0.000 1.159 24 G CA -0.608 44.499 45.100 0.011 0.000 0.865 24 G HN 0.206 nan 8.290 nan 0.000 0.515 25 T N 2.364 116.929 114.554 0.019 0.000 2.867 25 T HA 0.125 4.438 4.350 -0.062 0.000 0.297 25 T C 0.194 174.913 174.700 0.031 0.000 0.989 25 T CA 0.265 62.381 62.100 0.026 0.000 1.159 25 T CB 0.534 69.417 68.868 0.024 0.000 0.928 25 T HN 0.370 nan 8.240 nan 0.000 0.538 26 Q N 2.576 122.402 119.800 0.043 0.000 2.241 26 Q HA 0.352 4.655 4.340 -0.062 0.000 0.254 26 Q C -0.239 175.798 176.000 0.062 0.000 0.917 26 Q CA -0.245 55.590 55.803 0.053 0.000 0.919 26 Q CB 1.520 30.299 28.738 0.069 0.000 1.237 26 Q HN 0.521 nan 8.270 nan 0.000 0.434 27 T N 1.853 116.439 114.554 0.054 0.000 2.770 27 T HA 0.435 4.748 4.350 -0.062 0.000 0.283 27 T C -0.289 174.442 174.700 0.053 0.000 0.988 27 T CA -0.441 61.691 62.100 0.054 0.000 0.957 27 T CB 1.065 69.952 68.868 0.032 0.000 0.930 27 T HN 0.225 nan 8.240 nan 0.000 0.443 28 V N 5.322 125.276 119.914 0.066 0.000 2.384 28 V HA 0.433 4.516 4.120 -0.062 0.000 0.287 28 V C -0.072 175.976 176.094 -0.076 0.000 1.020 28 V CA -0.998 61.327 62.300 0.042 0.000 0.850 28 V CB 1.360 33.267 31.823 0.141 0.000 0.987 28 V HN 0.773 nan 8.190 nan 0.000 0.436 29 N N 3.158 121.820 118.700 -0.064 0.000 2.399 29 N HA 0.573 5.276 4.740 -0.062 0.000 0.295 29 N C -1.059 174.397 175.510 -0.090 0.000 1.048 29 N CA -0.323 52.662 53.050 -0.108 0.000 0.886 29 N CB 2.631 41.082 38.487 -0.059 0.000 1.185 29 N HN 0.373 nan 8.380 nan 0.000 0.487 30 V N 3.339 123.173 119.914 -0.134 0.000 2.378 30 V HA 0.402 4.485 4.120 -0.062 0.000 0.288 30 V C -0.277 175.810 176.094 -0.012 0.000 1.016 30 V CA -0.741 61.533 62.300 -0.043 0.000 0.840 30 V CB 1.265 33.060 31.823 -0.046 0.000 0.994 30 V HN 0.412 nan 8.190 nan 0.000 0.431 31 L N 5.706 126.941 121.223 0.019 0.000 2.309 31 L HA 0.677 4.980 4.340 -0.062 0.000 0.282 31 L C -0.175 176.719 176.870 0.041 0.000 1.036 31 L CA -0.256 54.593 54.840 0.015 0.000 0.806 31 L CB 1.831 43.888 42.059 -0.002 0.000 1.220 31 L HN 0.369 nan 8.230 nan 0.000 0.429 32 V N 2.550 122.487 119.914 0.039 0.000 2.487 32 V HA 0.356 4.439 4.120 -0.062 0.000 0.298 32 V C 0.275 176.378 176.094 0.014 0.000 1.028 32 V CA -0.809 61.519 62.300 0.046 0.000 0.860 32 V CB 1.456 33.336 31.823 0.093 0.000 0.991 32 V HN 0.861 nan 8.190 nan 0.000 0.427 33 N N 4.089 122.788 118.700 -0.002 0.000 2.716 33 N HA -0.258 4.445 4.740 -0.062 0.000 0.250 33 N C 0.402 175.906 175.510 -0.010 0.000 1.033 33 N CA 1.258 54.301 53.050 -0.010 0.000 0.727 33 N CB -1.310 37.173 38.487 -0.007 0.000 0.950 33 N HN 1.000 nan 8.380 nan 0.000 0.541 34 N N -2.189 116.504 118.700 -0.012 0.000 2.782 34 N HA -0.216 4.487 4.740 -0.062 0.000 0.251 34 N C -1.440 174.063 175.510 -0.011 0.000 1.101 34 N CA 1.283 54.325 53.050 -0.014 0.000 0.764 34 N CB -0.389 38.089 38.487 -0.016 0.000 1.122 34 N HN 0.509 nan 8.380 nan 0.000 0.561 35 E N -0.041 120.154 120.200 -0.007 0.000 2.266 35 E HA 0.265 4.578 4.350 -0.062 0.000 0.268 35 E C -0.404 176.190 176.600 -0.010 0.000 0.879 35 E CA -0.476 55.919 56.400 -0.009 0.000 0.762 35 E CB 1.367 31.062 29.700 -0.007 0.000 1.199 35 E HN 0.010 nan 8.360 nan 0.000 0.422 36 T N 1.873 116.416 114.554 -0.018 0.000 2.829 36 T HA 0.184 4.497 4.350 -0.062 0.000 0.293 36 T C 0.944 175.625 174.700 -0.031 0.000 0.970 36 T CA 0.383 62.465 62.100 -0.030 0.000 1.168 36 T CB 0.649 69.495 68.868 -0.038 0.000 0.911 36 T HN 0.550 nan 8.240 nan 0.000 0.535 37 A N 2.765 125.563 122.820 -0.036 0.000 2.055 37 A HA 0.721 5.004 4.320 -0.062 0.000 0.205 37 A C 1.056 178.594 177.584 -0.076 0.000 1.235 37 A CA 0.412 52.428 52.037 -0.035 0.000 0.822 37 A CB 0.390 19.392 19.000 0.004 0.000 0.903 37 A HN 0.966 nan 8.150 nan 0.000 0.473 38 A N -1.236 121.498 122.820 -0.142 0.000 2.549 38 A HA 0.661 4.944 4.320 -0.062 0.000 0.297 38 A C -0.820 176.535 177.584 -0.382 0.000 1.061 38 A CA -0.280 51.601 52.037 -0.260 0.000 0.690 38 A CB 1.010 19.794 19.000 -0.361 0.000 1.287 38 A HN 0.120 nan 8.150 nan 0.000 0.402 39 T N 1.758 116.095 114.554 -0.362 0.000 2.879 39 T HA 0.664 4.977 4.350 -0.062 0.000 0.290 39 T C -1.339 173.249 174.700 -0.187 0.000 0.993 39 T CA -0.072 61.849 62.100 -0.298 0.000 0.975 39 T CB 0.425 69.230 68.868 -0.105 0.000 0.981 39 T HN 0.361 nan 8.240 nan 0.000 0.439 40 F N 1.903 121.858 119.950 0.007 0.000 2.508 40 F HA 0.784 5.272 4.527 -0.065 0.000 0.325 40 F C 0.684 176.486 175.800 0.002 0.000 1.090 40 F CA -1.328 56.670 58.000 -0.003 0.000 0.945 40 F CB 1.917 40.910 39.000 -0.012 0.000 1.156 40 F HN 0.581 nan 8.300 nan 0.000 0.463 41 S N 0.440 116.261 115.700 0.202 0.000 2.564 41 S HA 1.003 5.436 4.470 -0.062 0.000 0.274 41 S C -0.687 173.958 174.600 0.076 0.000 1.124 41 S CA -0.411 57.858 58.200 0.115 0.000 0.869 41 S CB 2.145 65.390 63.200 0.075 0.000 1.105 41 S HN 1.400 nan 8.310 nan 0.000 0.472 42 G N 0.427 109.262 108.800 0.058 0.000 2.328 42 G HA2 0.486 4.409 3.960 -0.062 0.000 0.295 42 G HA3 0.486 4.409 3.960 -0.062 0.000 0.295 42 G C -2.448 172.474 174.900 0.038 0.000 1.413 42 G CA -0.554 44.569 45.100 0.037 0.000 0.817 42 G HN 0.755 nan 8.290 nan 0.000 0.546 43 Q N 0.010 119.828 119.800 0.030 0.000 2.285 43 Q HA 0.717 5.020 4.340 -0.062 0.000 0.269 43 Q C -1.461 174.557 176.000 0.030 0.000 1.030 43 Q CA -0.631 55.191 55.803 0.030 0.000 0.788 43 Q CB 1.951 30.703 28.738 0.023 0.000 1.266 43 Q HN 1.012 nan 8.270 nan 0.000 0.438 44 S N 1.234 116.955 115.700 0.036 0.000 2.543 44 S HA 0.463 4.896 4.470 -0.062 0.000 0.274 44 S C -0.319 174.304 174.600 0.037 0.000 1.149 44 S CA 0.084 58.306 58.200 0.037 0.000 0.866 44 S CB 1.202 64.432 63.200 0.050 0.000 1.111 44 S HN 0.647 nan 8.310 nan 0.000 0.457 45 T N 0.473 115.045 114.554 0.029 0.000 3.174 45 T HA 0.382 4.695 4.350 -0.062 0.000 0.269 45 T C 0.068 174.783 174.700 0.024 0.000 1.017 45 T CA -0.365 61.750 62.100 0.025 0.000 0.899 45 T CB -0.308 68.570 68.868 0.016 0.000 1.077 45 T HN 0.434 nan 8.240 nan 0.000 0.552 46 N N 2.038 120.757 118.700 0.032 0.000 2.433 46 N HA 0.206 4.909 4.740 -0.062 0.000 0.270 46 N C 0.069 175.606 175.510 0.045 0.000 1.354 46 N CA -0.194 52.874 53.050 0.029 0.000 0.889 46 N CB 0.509 39.010 38.487 0.024 0.000 1.285 46 N HN 0.302 nan 8.380 nan 0.000 0.503 47 N N 0.510 119.249 118.700 0.065 0.000 2.741 47 N HA -0.203 4.500 4.740 -0.062 0.000 0.251 47 N C -0.296 175.344 175.510 0.217 0.000 1.112 47 N CA 0.720 53.837 53.050 0.112 0.000 0.750 47 N CB -1.017 37.475 38.487 0.008 0.000 1.119 47 N HN 0.460 nan 8.380 nan 0.000 0.561 48 A N -0.447 122.459 122.820 0.143 0.000 2.561 48 A HA 0.302 4.585 4.320 -0.062 0.000 0.234 48 A C 0.662 178.314 177.584 0.112 0.000 1.055 48 A CA 0.223 52.329 52.037 0.114 0.000 0.756 48 A CB 0.460 19.492 19.000 0.054 0.000 0.986 48 A HN 0.283 nan 8.150 nan 0.000 0.505 49 V N 4.492 124.419 119.914 0.021 0.000 2.415 49 V HA 0.039 4.122 4.120 -0.062 0.000 0.267 49 V C 1.357 177.334 176.094 -0.195 0.000 1.042 49 V CA 0.931 63.104 62.300 -0.212 0.000 1.000 49 V CB 0.126 31.786 31.823 -0.270 0.000 1.015 49 V HN 0.794 nan 8.190 nan 0.000 0.478 50 I N 2.190 122.632 120.570 -0.213 0.000 3.860 50 I HA 0.633 4.766 4.170 -0.062 0.000 0.319 50 I C 0.791 176.730 176.117 -0.297 0.000 1.279 50 I CA 0.361 61.571 61.300 -0.150 0.000 1.220 50 I CB 0.258 38.241 38.000 -0.027 0.000 1.027 50 I HN 0.607 nan 8.210 nan 0.000 0.428 51 G N -0.113 108.311 108.800 -0.626 0.000 2.519 51 G HA2 0.465 4.388 3.960 -0.062 0.000 0.292 51 G HA3 0.465 4.388 3.960 -0.062 0.000 0.292 51 G C -1.483 172.646 174.900 -1.286 0.000 1.507 51 G CA -0.181 44.195 45.100 -1.206 0.000 0.806 51 G HN 0.024 nan 8.290 nan 0.000 0.523 52 T N -0.781 113.196 114.554 -0.962 0.000 2.982 52 T HA 0.723 5.036 4.350 -0.062 0.000 0.321 52 T C -1.189 173.396 174.700 -0.191 0.000 1.229 52 T CA -0.355 61.456 62.100 -0.480 0.000 1.044 52 T CB 1.899 70.593 68.868 -0.290 0.000 1.184 52 T HN 0.972 nan 8.240 nan 0.000 0.477 53 Q N 2.336 122.146 119.800 0.015 0.000 2.578 53 Q HA 0.671 4.974 4.340 -0.062 0.000 0.284 53 Q C -2.094 173.893 176.000 -0.021 0.000 0.960 53 Q CA -0.778 55.064 55.803 0.065 0.000 0.809 53 Q CB 2.163 31.045 28.738 0.241 0.000 1.462 53 Q HN 0.545 nan 8.270 nan 0.000 0.392 54 V N 3.439 123.303 119.914 -0.083 0.000 2.459 54 V HA 0.580 4.663 4.120 -0.062 0.000 0.295 54 V C -0.417 175.510 176.094 -0.278 0.000 1.029 54 V CA -0.414 61.776 62.300 -0.183 0.000 0.874 54 V CB 1.354 33.109 31.823 -0.113 0.000 0.985 54 V HN 0.656 nan 8.190 nan 0.000 0.438 55 L N 3.537 124.414 121.223 -0.577 0.000 2.283 55 L HA 0.644 4.947 4.340 -0.062 0.000 0.259 55 L C -0.300 176.268 176.870 -0.503 0.000 1.027 55 L CA -0.740 53.758 54.840 -0.570 0.000 0.828 55 L CB 2.231 43.862 42.059 -0.714 0.000 1.380 55 L HN 0.525 nan 8.230 nan 0.000 0.425 56 N N -0.406 118.190 118.700 -0.173 0.000 2.362 56 N HA 0.137 4.840 4.740 -0.062 0.000 0.298 56 N C 0.571 176.198 175.510 0.194 0.000 1.048 56 N CA -0.079 52.980 53.050 0.015 0.000 0.858 56 N CB 2.084 40.570 38.487 -0.002 0.000 1.218 56 N HN 0.696 nan 8.380 nan 0.000 0.488 57 S N 1.784 117.635 115.700 0.250 0.000 2.474 57 S HA 0.097 4.530 4.470 -0.062 0.000 0.235 57 S C 1.192 175.814 174.600 0.038 0.000 0.997 57 S CA 0.573 58.855 58.200 0.138 0.000 0.949 57 S CB -0.617 62.527 63.200 -0.093 0.000 0.766 57 S HN 1.019 nan 8.310 nan 0.000 0.517 58 G N 1.286 110.105 108.800 0.032 0.000 2.750 58 G HA2 -0.291 3.632 3.960 -0.062 0.000 0.228 58 G HA3 -0.291 3.632 3.960 -0.062 0.000 0.228 58 G C 0.734 175.627 174.900 -0.012 0.000 1.367 58 G CA 0.501 45.606 45.100 0.008 0.000 0.871 58 G HN 1.169 nan 8.290 nan 0.000 0.560 59 S N -0.904 114.789 115.700 -0.011 0.000 2.382 59 S HA -0.102 4.331 4.470 -0.062 0.000 0.228 59 S C 2.540 177.126 174.600 -0.024 0.000 1.027 59 S CA 2.500 60.690 58.200 -0.016 0.000 0.991 59 S CB -0.508 62.685 63.200 -0.012 0.000 0.823 59 S HN 2.219 nan 8.310 nan 0.000 0.469 60 S N 0.463 116.147 115.700 -0.027 0.000 2.458 60 S HA 0.427 4.860 4.470 -0.062 0.000 0.223 60 S C 1.842 176.410 174.600 -0.054 0.000 1.019 60 S CA 0.647 58.827 58.200 -0.034 0.000 0.937 60 S CB -0.712 62.470 63.200 -0.029 0.000 0.788 60 S HN 1.465 nan 8.310 nan 0.000 0.511 61 G N 1.519 110.276 108.800 -0.071 0.000 2.184 61 G HA2 -0.331 3.592 3.960 -0.062 0.000 0.264 61 G HA3 -0.331 3.592 3.960 -0.062 0.000 0.264 61 G C -0.003 174.810 174.900 -0.146 0.000 0.975 61 G CA 0.531 45.555 45.100 -0.128 0.000 0.642 61 G HN 0.775 nan 8.290 nan 0.000 0.536 62 K N 0.453 120.798 120.400 -0.092 0.000 2.322 62 K HA 0.525 4.808 4.320 -0.062 0.000 0.283 62 K C -0.340 176.209 176.600 -0.085 0.000 1.042 62 K CA -0.318 55.921 56.287 -0.081 0.000 0.958 62 K CB 0.781 33.249 32.500 -0.054 0.000 0.984 62 K HN 0.083 nan 8.250 nan 0.000 0.473 63 V N 4.488 124.350 119.914 -0.088 0.000 2.638 63 V HA 0.287 4.370 4.120 -0.062 0.000 0.306 63 V C -0.883 175.215 176.094 0.008 0.000 1.052 63 V CA -0.841 61.423 62.300 -0.060 0.000 0.885 63 V CB 1.642 33.326 31.823 -0.231 0.000 0.999 63 V HN 0.853 nan 8.190 nan 0.000 0.424 64 Q N 2.810 122.621 119.800 0.019 0.000 2.347 64 Q HA 0.751 5.054 4.340 -0.062 0.000 0.271 64 Q C -1.989 174.040 176.000 0.048 0.000 1.064 64 Q CA -0.500 55.298 55.803 -0.009 0.000 0.800 64 Q CB 2.587 31.299 28.738 -0.045 0.000 1.304 64 Q HN 0.580 nan 8.270 nan 0.000 0.438 65 V N 3.682 123.636 119.914 0.066 0.000 2.435 65 V HA 0.445 4.528 4.120 -0.062 0.000 0.290 65 V C -0.569 175.555 176.094 0.051 0.000 1.030 65 V CA -0.509 61.849 62.300 0.097 0.000 0.881 65 V CB 1.642 33.581 31.823 0.195 0.000 0.983 65 V HN 0.813 nan 8.190 nan 0.000 0.445 66 Q N 2.730 122.553 119.800 0.038 0.000 2.372 66 Q HA 0.768 5.071 4.340 -0.062 0.000 0.273 66 Q C -1.636 174.386 176.000 0.037 0.000 1.078 66 Q CA -0.730 55.090 55.803 0.028 0.000 0.806 66 Q CB 3.127 31.869 28.738 0.008 0.000 1.332 66 Q HN 0.555 nan 8.270 nan 0.000 0.435 67 V N 1.002 120.941 119.914 0.042 0.000 2.588 67 V HA 0.550 4.633 4.120 -0.062 0.000 0.304 67 V C -0.794 175.318 176.094 0.030 0.000 1.042 67 V CA -0.593 61.734 62.300 0.046 0.000 0.877 67 V CB 1.952 33.814 31.823 0.065 0.000 0.996 67 V HN 0.716 nan 8.190 nan 0.000 0.425 68 S N 3.226 118.942 115.700 0.026 0.000 2.521 68 S HA 0.879 5.312 4.470 -0.062 0.000 0.295 68 S C -1.155 173.456 174.600 0.018 0.000 1.098 68 S CA -0.408 57.803 58.200 0.017 0.000 0.999 68 S CB 1.620 64.827 63.200 0.013 0.000 1.034 68 S HN 0.534 nan 8.310 nan 0.000 0.483 69 V N 5.201 125.122 119.914 0.011 0.000 2.686 69 V HA 0.538 4.621 4.120 -0.062 0.000 0.306 69 V C 0.545 176.642 176.094 0.005 0.000 1.065 69 V CA -0.817 61.488 62.300 0.010 0.000 0.894 69 V CB 1.474 33.300 31.823 0.005 0.000 1.004 69 V HN 1.139 nan 8.190 nan 0.000 0.424 70 N N 2.640 121.343 118.700 0.006 0.000 2.708 70 N HA -0.237 4.466 4.740 -0.062 0.000 0.251 70 N C 0.997 176.508 175.510 0.003 0.000 1.123 70 N CA 1.047 54.099 53.050 0.004 0.000 0.739 70 N CB -0.522 37.965 38.487 0.001 0.000 1.113 70 N HN 1.653 nan 8.380 nan 0.000 0.561 71 G N -0.936 107.867 108.800 0.004 0.000 2.175 71 G HA2 -0.279 3.644 3.960 -0.062 0.000 0.244 71 G HA3 -0.279 3.644 3.960 -0.062 0.000 0.244 71 G C -0.104 174.798 174.900 0.003 0.000 0.982 71 G CA 0.511 45.613 45.100 0.004 0.000 0.641 71 G HN 0.508 nan 8.290 nan 0.000 0.527 72 R N 0.511 121.012 120.500 0.002 0.000 2.686 72 R HA 0.609 4.912 4.340 -0.062 0.000 0.283 72 R C -2.675 173.627 176.300 0.003 0.000 0.978 72 R CA -1.837 54.264 56.100 0.002 0.000 0.897 72 R CB 2.176 32.476 30.300 -0.001 0.000 1.192 72 R HN 0.079 nan 8.270 nan 0.000 0.457 73 P HA 0.059 nan 4.420 nan 0.000 0.268 73 P C -0.669 176.636 177.300 0.008 0.000 1.204 73 P CA -0.025 63.080 63.100 0.009 0.000 0.768 73 P CB 1.022 32.727 31.700 0.009 0.000 0.842 74 S N 1.431 117.137 115.700 0.011 0.000 2.617 74 S HA 0.148 4.581 4.470 -0.062 0.000 0.269 74 S C 0.040 174.655 174.600 0.025 0.000 1.292 74 S CA -0.288 57.913 58.200 0.000 0.000 1.010 74 S CB 0.301 63.499 63.200 -0.003 0.000 0.944 74 S HN 0.501 nan 8.310 nan 0.000 0.536 75 D N 1.102 121.516 120.400 0.023 0.000 2.308 75 D HA 0.337 4.940 4.640 -0.062 0.000 0.251 75 D C -0.766 175.666 176.300 0.221 0.000 1.127 75 D CA -0.057 54.013 54.000 0.115 0.000 0.876 75 D CB 0.352 41.251 40.800 0.165 0.000 1.176 75 D HN 0.269 nan 8.370 nan 0.000 0.446 76 L N 3.323 124.665 121.223 0.199 0.000 2.331 76 L HA 0.619 4.922 4.340 -0.062 0.000 0.275 76 L C -0.316 176.655 176.870 0.168 0.000 1.022 76 L CA -1.260 53.697 54.840 0.196 0.000 0.812 76 L CB 1.667 43.790 42.059 0.107 0.000 1.257 76 L HN 0.285 nan 8.230 nan 0.000 0.435 77 V N -0.638 119.367 119.914 0.152 0.000 2.876 77 V HA 0.960 5.043 4.120 -0.062 0.000 0.312 77 V C -0.398 175.755 176.094 0.097 0.000 1.085 77 V CA -0.447 61.876 62.300 0.038 0.000 0.945 77 V CB 1.692 33.446 31.823 -0.114 0.000 1.017 77 V HN 0.901 nan 8.190 nan 0.000 0.428 78 S N 1.557 117.311 115.700 0.090 0.000 2.588 78 S HA 1.014 5.447 4.470 -0.062 0.000 0.269 78 S C -0.639 174.072 174.600 0.185 0.000 1.157 78 S CA -0.217 58.097 58.200 0.191 0.000 0.824 78 S CB 1.537 64.882 63.200 0.241 0.000 1.126 78 S HN 2.663 nan 8.310 nan 0.000 0.464 79 A N 0.641 123.623 122.820 0.271 0.000 2.601 79 A HA 0.790 5.073 4.320 -0.062 0.000 0.291 79 A C -1.657 176.070 177.584 0.238 0.000 1.075 79 A CA -0.672 51.500 52.037 0.225 0.000 0.671 79 A CB 1.612 20.677 19.000 0.109 0.000 1.277 79 A HN 0.979 nan 8.150 nan 0.000 0.417 80 Q N 0.724 120.639 119.800 0.192 0.000 2.337 80 Q HA 0.702 5.005 4.340 -0.062 0.000 0.266 80 Q C -1.830 174.206 176.000 0.060 0.000 1.023 80 Q CA -0.602 55.262 55.803 0.101 0.000 0.829 80 Q CB 2.000 30.837 28.738 0.165 0.000 1.306 80 Q HN 0.690 nan 8.270 nan 0.000 0.449 81 V N 5.089 125.022 119.914 0.033 0.000 2.656 81 V HA 0.541 4.624 4.120 -0.062 0.000 0.307 81 V C -0.512 175.595 176.094 0.022 0.000 1.051 81 V CA -0.685 61.637 62.300 0.036 0.000 0.893 81 V CB 1.940 33.781 31.823 0.030 0.000 0.999 81 V HN 0.724 nan 8.190 nan 0.000 0.426 82 I N 5.063 125.631 120.570 -0.003 0.000 2.406 82 I HA 0.506 4.639 4.170 -0.062 0.000 0.290 82 I C -0.786 175.330 176.117 -0.003 0.000 0.999 82 I CA -0.468 60.806 61.300 -0.045 0.000 1.124 82 I CB 1.740 39.703 38.000 -0.061 0.000 1.289 82 I HN 0.301 nan 8.210 nan 0.000 0.441 83 L N 4.861 126.090 121.223 0.009 0.000 2.317 83 L HA 0.359 4.662 4.340 -0.062 0.000 0.281 83 L C 1.012 177.880 176.870 -0.003 0.000 1.024 83 L CA -0.531 54.325 54.840 0.025 0.000 0.810 83 L CB 1.690 43.799 42.059 0.083 0.000 1.240 83 L HN 0.734 nan 8.230 nan 0.000 0.427 84 T N 2.216 116.770 114.554 -0.001 0.000 3.897 84 T HA -0.261 4.052 4.350 -0.062 0.000 0.353 84 T C 1.029 175.722 174.700 -0.012 0.000 0.758 84 T CA 1.273 63.370 62.100 -0.005 0.000 1.883 84 T CB -1.150 67.717 68.868 -0.003 0.000 1.849 84 T HN 0.899 nan 8.240 nan 0.000 0.791 85 N N -0.558 118.133 118.700 -0.015 0.000 2.732 85 N HA -0.187 4.516 4.740 -0.062 0.000 0.250 85 N C 0.582 176.077 175.510 -0.026 0.000 1.097 85 N CA 2.218 55.259 53.050 -0.014 0.000 0.812 85 N CB -0.385 38.100 38.487 -0.002 0.000 1.148 85 N HN 0.792 nan 8.380 nan 0.000 0.572 86 E N -1.589 118.581 120.200 -0.050 0.000 2.475 86 E HA 0.184 4.497 4.350 -0.062 0.000 0.205 86 E C -0.106 176.406 176.600 -0.147 0.000 0.822 86 E CA -0.120 56.241 56.400 -0.065 0.000 1.240 86 E CB 0.141 29.815 29.700 -0.044 0.000 1.222 86 E HN 0.269 nan 8.360 nan 0.000 0.581 87 L N 2.795 123.907 121.223 -0.185 0.000 2.280 87 L HA 0.396 4.699 4.340 -0.062 0.000 0.287 87 L C -1.224 175.346 176.870 -0.500 0.000 1.023 87 L CA -0.390 54.254 54.840 -0.326 0.000 0.819 87 L CB 0.862 42.796 42.059 -0.210 0.000 1.212 87 L HN -0.192 nan 8.230 nan 0.000 0.420 88 N N 4.909 123.078 118.700 -0.884 0.000 2.399 88 N HA 0.591 5.294 4.740 -0.062 0.000 0.295 88 N C -1.558 173.215 175.510 -1.229 0.000 1.048 88 N CA 0.012 52.375 53.050 -1.145 0.000 0.886 88 N CB 1.111 38.317 38.487 -2.135 0.000 1.185 88 N HN 0.350 nan 8.380 nan 0.000 0.487 89 F N 0.772 120.396 119.950 -0.543 0.000 2.493 89 F HA 0.648 5.160 4.527 -0.024 0.000 0.329 89 F C 0.106 175.712 175.800 -0.322 0.000 1.126 89 F CA -1.083 56.713 58.000 -0.339 0.000 0.937 89 F CB 1.587 40.475 39.000 -0.186 0.000 1.146 89 F HN 0.382 nan 8.300 nan 0.000 0.442 90 A N 5.422 128.146 122.820 -0.160 0.000 2.271 90 A HA 0.848 5.131 4.320 -0.062 0.000 0.317 90 A C -1.076 176.365 177.584 -0.237 0.000 1.245 90 A CA -0.532 51.210 52.037 -0.492 0.000 0.857 90 A CB 0.461 18.724 19.000 -1.228 0.000 1.175 90 A HN 0.805 nan 8.150 nan 0.000 0.512 91 L N 3.016 124.213 121.223 -0.043 0.000 2.341 91 L HA 0.690 4.993 4.340 -0.062 0.000 0.278 91 L C -0.879 176.136 176.870 0.241 0.000 1.005 91 L CA -0.890 54.020 54.840 0.116 0.000 0.818 91 L CB 2.067 44.176 42.059 0.084 0.000 1.259 91 L HN 0.403 nan 8.230 nan 0.000 0.418 92 V N 1.421 121.482 119.914 0.245 0.000 2.638 92 V HA 0.777 4.860 4.120 -0.062 0.000 0.306 92 V C 0.210 176.432 176.094 0.213 0.000 1.052 92 V CA -0.492 61.966 62.300 0.264 0.000 0.885 92 V CB 1.886 33.892 31.823 0.304 0.000 0.999 92 V HN 0.866 nan 8.190 nan 0.000 0.424 93 G N 2.164 111.087 108.800 0.205 0.000 2.473 93 G HA2 0.808 4.731 3.960 -0.062 0.000 0.321 93 G HA3 0.808 4.731 3.960 -0.062 0.000 0.321 93 G C -0.666 174.399 174.900 0.274 0.000 1.200 93 G CA -0.377 44.858 45.100 0.225 0.000 0.963 93 G HN 1.013 nan 8.290 nan 0.000 0.483 94 S N -0.610 115.226 115.700 0.225 0.000 2.541 94 S HA 0.673 5.106 4.470 -0.062 0.000 0.271 94 S C -1.426 173.098 174.600 -0.126 0.000 1.133 94 S CA -0.875 57.402 58.200 0.128 0.000 0.876 94 S CB 2.577 65.833 63.200 0.093 0.000 1.105 94 S HN 0.617 nan 8.310 nan 0.000 0.470 95 E N 0.920 120.906 120.200 -0.357 0.000 2.191 95 E HA 0.445 4.758 4.350 -0.062 0.000 0.263 95 E C -0.577 175.871 176.600 -0.253 0.000 0.881 95 E CA -0.574 55.490 56.400 -0.561 0.000 0.757 95 E CB 1.376 30.317 29.700 -1.266 0.000 1.147 95 E HN 0.721 nan 8.360 nan 0.000 0.414 96 D N 2.409 122.711 120.400 -0.164 0.000 2.398 96 D HA 0.230 4.833 4.640 -0.062 0.000 0.210 96 D C 0.738 176.995 176.300 -0.072 0.000 1.094 96 D CA 0.257 54.206 54.000 -0.085 0.000 0.839 96 D CB 0.530 41.302 40.800 -0.047 0.000 0.963 96 D HN 0.396 nan 8.370 nan 0.000 0.506 97 G N -0.372 108.370 108.800 -0.096 0.000 3.265 97 G HA2 0.371 4.294 3.960 -0.062 0.000 0.171 97 G HA3 0.371 4.294 3.960 -0.062 0.000 0.171 97 G C 0.512 175.374 174.900 -0.064 0.000 1.110 97 G CA 0.172 45.234 45.100 -0.064 0.000 0.855 97 G HN 0.148 nan 8.290 nan 0.000 0.658 98 T N -2.098 112.429 114.554 -0.045 0.000 2.959 98 T HA 0.114 4.427 4.350 -0.062 0.000 0.254 98 T C 1.284 175.975 174.700 -0.014 0.000 1.003 98 T CA 1.281 63.367 62.100 -0.024 0.000 0.950 98 T CB 0.350 69.212 68.868 -0.011 0.000 1.090 98 T HN 0.391 nan 8.240 nan 0.000 0.503 99 D N 1.768 122.154 120.400 -0.023 0.000 2.347 99 D HA -0.029 4.574 4.640 -0.062 0.000 0.213 99 D C 0.357 176.669 176.300 0.020 0.000 0.985 99 D CA 0.073 54.072 54.000 -0.002 0.000 0.879 99 D CB -0.799 39.998 40.800 -0.004 0.000 0.919 99 D HN 0.277 nan 8.370 nan 0.000 0.526 100 N N 1.440 120.138 118.700 -0.003 0.000 2.735 100 N HA -0.172 4.531 4.740 -0.062 0.000 0.248 100 N C 0.114 175.742 175.510 0.197 0.000 1.083 100 N CA 1.218 54.328 53.050 0.100 0.000 0.703 100 N CB -1.509 37.112 38.487 0.223 0.000 1.005 100 N HN 0.618 nan 8.380 nan 0.000 0.550 101 D N -1.296 119.148 120.400 0.073 0.000 2.277 101 D HA -0.134 4.469 4.640 -0.062 0.000 0.208 101 D C 0.707 177.119 176.300 0.186 0.000 0.962 101 D CA 0.454 54.519 54.000 0.108 0.000 0.865 101 D CB -0.380 40.448 40.800 0.045 0.000 0.939 101 D HN 0.537 nan 8.370 nan 0.000 0.510 102 Y N 0.085 120.398 120.300 0.021 0.000 4.409 102 Y HA -0.286 4.227 4.550 -0.062 0.000 0.228 102 Y C 0.720 176.643 175.900 0.037 0.000 1.108 102 Y CA 0.811 58.929 58.100 0.030 0.000 1.955 102 Y CB -2.349 36.129 38.460 0.029 0.000 1.615 102 Y HN 0.377 nan 8.280 nan 0.000 0.665 103 N N -1.880 116.870 118.700 0.084 0.000 2.177 103 N HA 0.051 4.754 4.740 -0.062 0.000 0.218 103 N C 0.694 176.242 175.510 0.062 0.000 1.182 103 N CA 0.622 53.718 53.050 0.078 0.000 0.882 103 N CB 0.166 38.683 38.487 0.050 0.000 1.052 103 N HN 0.225 nan 8.380 nan 0.000 0.519 104 D N 1.150 121.568 120.400 0.030 0.000 2.117 104 D HA -0.016 4.587 4.640 -0.062 0.000 0.197 104 D C 0.219 176.557 176.300 0.064 0.000 0.987 104 D CA 1.268 55.282 54.000 0.025 0.000 0.829 104 D CB 0.113 40.901 40.800 -0.019 0.000 0.961 104 D HN 0.485 nan 8.370 nan 0.000 0.460 105 A N 0.475 123.346 122.820 0.086 0.000 2.359 105 A HA 0.540 4.823 4.320 -0.062 0.000 0.303 105 A C -0.808 176.878 177.584 0.169 0.000 1.066 105 A CA -0.553 51.564 52.037 0.132 0.000 0.730 105 A CB 1.970 21.043 19.000 0.121 0.000 1.211 105 A HN -0.077 nan 8.150 nan 0.000 0.439 106 V N 2.943 122.997 119.914 0.232 0.000 2.417 106 V HA 0.551 4.634 4.120 -0.062 0.000 0.291 106 V C -0.436 175.869 176.094 0.351 0.000 1.024 106 V CA -0.463 61.998 62.300 0.268 0.000 0.861 106 V CB 1.581 33.547 31.823 0.238 0.000 0.985 106 V HN 0.674 nan 8.190 nan 0.000 0.436 107 V N 5.369 125.459 119.914 0.294 0.000 2.540 107 V HA 0.555 4.638 4.120 -0.062 0.000 0.302 107 V C -0.442 175.819 176.094 0.277 0.000 1.035 107 V CA -0.642 61.830 62.300 0.285 0.000 0.873 107 V CB 2.109 34.090 31.823 0.264 0.000 0.992 107 V HN 0.572 nan 8.190 nan 0.000 0.428 108 V N 6.220 126.304 119.914 0.283 0.000 2.444 108 V HA 0.534 4.617 4.120 -0.062 0.000 0.294 108 V C -0.349 175.888 176.094 0.238 0.000 1.022 108 V CA -0.338 62.121 62.300 0.265 0.000 0.850 108 V CB 1.772 33.797 31.823 0.337 0.000 0.992 108 V HN 0.704 nan 8.190 nan 0.000 0.426 109 I N 6.440 127.123 120.570 0.190 0.000 2.404 109 I HA 0.519 4.652 4.170 -0.062 0.000 0.293 109 I C -0.391 175.838 176.117 0.186 0.000 0.992 109 I CA -0.329 61.110 61.300 0.230 0.000 1.149 109 I CB 1.724 39.810 38.000 0.143 0.000 1.315 109 I HN 0.761 nan 8.210 nan 0.000 0.446 110 N N 6.539 125.377 118.700 0.230 0.000 2.235 110 N HA 0.538 5.241 4.740 -0.062 0.000 0.293 110 N C -1.717 173.921 175.510 0.214 0.000 1.083 110 N CA -0.658 52.385 53.050 -0.011 0.000 0.801 110 N CB 2.516 40.900 38.487 -0.172 0.000 1.559 110 N HN 0.730 nan 8.380 nan 0.000 0.472 111 W N 0.054 121.258 121.300 -0.159 0.000 3.059 111 W HA 0.643 5.284 4.660 -0.032 0.000 0.329 111 W C -3.174 173.269 176.519 -0.128 0.000 1.246 111 W CA -1.409 55.891 57.345 -0.074 0.000 1.190 111 W CB 0.294 29.760 29.460 0.010 0.000 1.423 111 W HN 0.316 nan 8.180 nan 0.000 0.571 112 P HA 0.335 nan 4.420 nan 0.000 0.276 112 P C -0.552 176.813 177.300 0.108 0.000 1.261 112 P CA -0.055 63.186 63.100 0.234 0.000 0.800 112 P CB 1.755 33.555 31.700 0.167 0.000 1.066 113 L N -0.628 120.661 121.223 0.110 0.000 2.492 113 L HA 0.706 5.009 4.340 -0.062 0.000 0.263 113 L C 1.151 178.044 176.870 0.037 0.000 1.062 113 L CA -0.415 54.459 54.840 0.058 0.000 0.817 113 L CB 0.247 42.339 42.059 0.055 0.000 1.441 113 L HN 0.745 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.923 3.960 -0.062 0.000 0.244 114 G HA3 0.000 3.923 3.960 -0.062 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