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 2bp6_1_D 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 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 T N 2.733 117.266 114.554 -0.035 0.000 2.946 2 T HA 0.405 4.754 4.350 -0.001 0.000 0.311 2 T C -0.137 174.518 174.700 -0.074 0.000 1.063 2 T CA 0.427 62.495 62.100 -0.053 0.000 1.139 2 T CB 0.099 68.928 68.868 -0.064 0.000 0.994 2 T HN 0.514 nan 8.240 nan 0.000 0.547 3 Q N 0.552 120.304 119.800 -0.081 0.000 2.423 3 Q HA 0.536 4.876 4.340 -0.001 0.000 0.278 3 Q C 0.918 176.818 176.000 -0.166 0.000 1.097 3 Q CA -0.418 55.324 55.803 -0.103 0.000 0.809 3 Q CB 2.038 30.759 28.738 -0.029 0.000 1.391 3 Q HN 0.985 nan 8.270 nan 0.000 0.428 4 G N 0.070 108.700 108.800 -0.283 0.000 2.159 4 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.256 4 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.256 4 G C -0.230 174.315 174.900 -0.591 0.000 0.977 4 G CA 0.267 45.180 45.100 -0.312 0.000 0.652 4 G HN 0.332 nan 8.290 nan 0.000 0.531 5 V N 0.594 120.028 119.914 -0.800 0.000 2.448 5 V HA 0.832 4.951 4.120 -0.001 0.000 0.295 5 V C -0.417 175.174 176.094 -0.839 0.000 1.025 5 V CA -0.674 61.266 62.300 -0.600 0.000 0.859 5 V CB 1.334 32.987 31.823 -0.284 0.000 0.988 5 V HN 0.246 nan 8.190 nan 0.000 0.431 6 F N 1.077 121.006 119.950 -0.035 0.000 2.578 6 F HA 0.551 5.078 4.527 -0.001 0.000 0.311 6 F C 0.350 176.087 175.800 -0.104 0.000 1.094 6 F CA -0.723 57.252 58.000 -0.041 0.000 0.923 6 F CB 2.227 41.207 39.000 -0.033 0.000 1.230 6 F HN 0.251 nan 8.300 nan 0.000 0.450 7 T N 4.427 119.042 114.554 0.101 0.000 2.753 7 T HA 0.561 4.911 4.350 -0.001 0.000 0.297 7 T C -0.254 174.390 174.700 -0.094 0.000 0.981 7 T CA -0.371 61.719 62.100 -0.016 0.000 0.956 7 T CB 0.326 69.195 68.868 0.002 0.000 0.936 7 T HN 0.162 nan 8.240 nan 0.000 0.463 8 L N 5.492 126.537 121.223 -0.297 0.000 2.416 8 L HA 0.490 4.829 4.340 -0.001 0.000 0.262 8 L C -1.734 174.947 176.870 -0.314 0.000 1.093 8 L CA -2.181 52.318 54.840 -0.569 0.000 0.801 8 L CB -0.056 41.411 42.059 -0.988 0.000 1.191 8 L HN 0.373 nan 8.230 nan 0.000 0.459 9 P HA 0.072 nan 4.420 nan 0.000 0.266 9 P C -0.985 176.231 177.300 -0.140 0.000 1.195 9 P CA -0.369 62.655 63.100 -0.127 0.000 0.768 9 P CB 0.389 32.060 31.700 -0.048 0.000 0.838 10 A N 3.248 126.023 122.820 -0.074 0.000 2.483 10 A HA 0.081 4.400 4.320 -0.001 0.000 0.238 10 A C 0.876 178.438 177.584 -0.037 0.000 1.070 10 A CA -0.118 51.886 52.037 -0.054 0.000 0.770 10 A CB -0.722 18.260 19.000 -0.030 0.000 1.008 10 A HN 0.721 nan 8.150 nan 0.000 0.497 11 N N -0.085 118.602 118.700 -0.022 0.000 2.725 11 N HA -0.131 4.609 4.740 -0.001 0.000 0.251 11 N C -0.564 174.947 175.510 0.002 0.000 1.031 11 N CA 1.652 54.700 53.050 -0.004 0.000 0.720 11 N CB -1.472 37.014 38.487 -0.003 0.000 0.930 11 N HN 0.701 nan 8.380 nan 0.000 0.543 12 T N 0.609 115.164 114.554 0.003 0.000 2.841 12 T HA 0.345 4.694 4.350 -0.001 0.000 0.285 12 T C 0.587 175.335 174.700 0.079 0.000 0.991 12 T CA -0.681 61.427 62.100 0.014 0.000 0.966 12 T CB 1.907 70.743 68.868 -0.053 0.000 0.962 12 T HN 0.057 nan 8.240 nan 0.000 0.438 13 R N 2.195 122.734 120.500 0.066 0.000 2.537 13 R HA 0.508 4.847 4.340 -0.001 0.000 0.280 13 R C -0.460 175.938 176.300 0.164 0.000 1.058 13 R CA -0.080 56.048 56.100 0.046 0.000 1.057 13 R CB 0.264 30.565 30.300 0.002 0.000 0.973 13 R HN 0.653 nan 8.270 nan 0.000 0.438 14 F N -1.700 118.251 119.950 0.002 0.000 2.613 14 F HA 0.674 5.200 4.527 -0.001 0.000 0.310 14 F C -0.172 175.665 175.800 0.062 0.000 1.085 14 F CA -1.345 56.690 58.000 0.058 0.000 0.945 14 F CB 1.157 40.161 39.000 0.007 0.000 1.298 14 F HN 0.477 nan 8.300 nan 0.000 0.455 15 G N 0.738 109.668 108.800 0.218 0.000 2.389 15 G HA2 0.559 4.518 3.960 -0.001 0.000 0.317 15 G HA3 0.559 4.518 3.960 -0.001 0.000 0.317 15 G C -1.843 173.213 174.900 0.261 0.000 1.137 15 G CA -0.987 44.177 45.100 0.107 0.000 0.870 15 G HN 1.033 nan 8.290 nan 0.000 0.496 16 V N 1.181 121.203 119.914 0.180 0.000 2.623 16 V HA 0.805 4.924 4.120 -0.001 0.000 0.304 16 V C -0.669 175.510 176.094 0.142 0.000 1.054 16 V CA -0.370 62.092 62.300 0.269 0.000 0.882 16 V CB 2.205 34.269 31.823 0.401 0.000 1.002 16 V HN 0.852 nan 8.190 nan 0.000 0.424 17 T N 5.963 120.560 114.554 0.071 0.000 2.921 17 T HA 0.811 5.161 4.350 -0.001 0.000 0.297 17 T C -0.566 173.986 174.700 -0.246 0.000 1.013 17 T CA -0.035 61.941 62.100 -0.207 0.000 0.990 17 T CB 1.598 70.336 68.868 -0.216 0.000 1.023 17 T HN 1.163 nan 8.240 nan 0.000 0.447 18 A N 2.893 125.432 122.820 -0.467 0.000 2.350 18 A HA 0.932 5.252 4.320 -0.001 0.000 0.324 18 A C -1.295 176.001 177.584 -0.480 0.000 1.118 18 A CA -0.666 51.223 52.037 -0.247 0.000 0.783 18 A CB 0.715 19.734 19.000 0.032 0.000 1.236 18 A HN 0.706 nan 8.150 nan 0.000 0.457 19 F N 0.670 120.630 119.950 0.018 0.000 2.546 19 F HA 0.722 5.249 4.527 -0.000 0.000 0.320 19 F C 0.556 176.373 175.800 0.028 0.000 1.076 19 F CA -0.478 57.528 58.000 0.010 0.000 0.928 19 F CB 2.475 41.485 39.000 0.016 0.000 1.189 19 F HN 0.715 nan 8.300 nan 0.000 0.465 20 A N 1.825 124.766 122.820 0.202 0.000 2.365 20 A HA 0.742 5.061 4.320 -0.001 0.000 0.318 20 A C -0.877 176.769 177.584 0.103 0.000 1.091 20 A CA -0.674 51.439 52.037 0.126 0.000 0.763 20 A CB 0.937 19.985 19.000 0.082 0.000 1.248 20 A HN 0.799 nan 8.150 nan 0.000 0.442 21 N N 1.079 119.823 118.700 0.073 0.000 2.716 21 N HA 0.332 5.071 4.740 -0.001 0.000 0.245 21 N C -1.350 174.177 175.510 0.028 0.000 1.495 21 N CA 0.027 53.105 53.050 0.046 0.000 0.759 21 N CB 1.428 39.938 38.487 0.039 0.000 1.261 21 N HN 0.628 nan 8.380 nan 0.000 0.515 22 S N -0.634 115.081 115.700 0.025 0.000 2.578 22 S HA 0.193 4.663 4.470 -0.001 0.000 0.272 22 S C 0.859 175.467 174.600 0.013 0.000 1.145 22 S CA -0.294 57.914 58.200 0.013 0.000 0.835 22 S CB 0.824 64.029 63.200 0.009 0.000 1.104 22 S HN 0.263 nan 8.310 nan 0.000 0.458 23 S N 1.686 117.390 115.700 0.007 0.000 2.447 23 S HA 0.184 4.653 4.470 -0.001 0.000 0.233 23 S C 1.043 175.649 174.600 0.009 0.000 1.006 23 S CA 0.624 58.829 58.200 0.007 0.000 0.957 23 S CB -0.780 62.422 63.200 0.003 0.000 0.773 23 S HN 1.174 nan 8.310 nan 0.000 0.507 24 G N 0.948 109.753 108.800 0.008 0.000 2.395 24 G HA2 0.467 4.426 3.960 -0.001 0.000 0.283 24 G HA3 0.467 4.426 3.960 -0.001 0.000 0.283 24 G C -0.557 174.354 174.900 0.017 0.000 1.178 24 G CA -0.570 44.535 45.100 0.010 0.000 0.837 24 G HN 0.203 nan 8.290 nan 0.000 0.518 25 T N 3.085 117.650 114.554 0.019 0.000 2.817 25 T HA 0.126 4.476 4.350 -0.001 0.000 0.295 25 T C 0.281 175.000 174.700 0.031 0.000 0.958 25 T CA 0.151 62.267 62.100 0.026 0.000 1.157 25 T CB 0.585 69.467 68.868 0.023 0.000 0.898 25 T HN 0.390 nan 8.240 nan 0.000 0.536 26 Q N 2.540 122.366 119.800 0.043 0.000 2.235 26 Q HA 0.374 4.714 4.340 -0.001 0.000 0.250 26 Q C -0.191 175.847 176.000 0.064 0.000 0.909 26 Q CA -0.187 55.649 55.803 0.054 0.000 0.910 26 Q CB 1.487 30.267 28.738 0.070 0.000 1.223 26 Q HN 0.539 nan 8.270 nan 0.000 0.432 27 T N 1.532 116.121 114.554 0.058 0.000 2.815 27 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 27 T C -0.361 174.376 174.700 0.062 0.000 1.000 27 T CA -0.466 61.668 62.100 0.056 0.000 0.958 27 T CB 1.079 69.965 68.868 0.029 0.000 0.944 27 T HN 0.214 nan 8.240 nan 0.000 0.442 28 V N 4.910 124.874 119.914 0.083 0.000 2.384 28 V HA 0.474 4.593 4.120 -0.001 0.000 0.287 28 V C -0.335 175.737 176.094 -0.037 0.000 1.020 28 V CA -0.986 61.365 62.300 0.084 0.000 0.850 28 V CB 1.447 33.404 31.823 0.225 0.000 0.987 28 V HN 0.749 nan 8.190 nan 0.000 0.436 29 N N 3.309 121.989 118.700 -0.032 0.000 2.392 29 N HA 0.550 5.290 4.740 -0.001 0.000 0.283 29 N C -0.903 174.581 175.510 -0.043 0.000 1.003 29 N CA -0.319 52.681 53.050 -0.083 0.000 0.892 29 N CB 2.415 40.874 38.487 -0.048 0.000 1.193 29 N HN 0.376 nan 8.380 nan 0.000 0.487 30 V N 3.235 123.099 119.914 -0.083 0.000 2.357 30 V HA 0.412 4.531 4.120 -0.001 0.000 0.284 30 V C -0.221 175.884 176.094 0.018 0.000 1.018 30 V CA -0.745 61.563 62.300 0.015 0.000 0.841 30 V CB 1.085 32.938 31.823 0.050 0.000 0.991 30 V HN 0.393 nan 8.190 nan 0.000 0.437 31 L N 5.779 127.028 121.223 0.043 0.000 2.309 31 L HA 0.632 4.972 4.340 -0.001 0.000 0.282 31 L C -0.137 176.768 176.870 0.058 0.000 1.036 31 L CA -0.168 54.690 54.840 0.031 0.000 0.806 31 L CB 1.823 43.889 42.059 0.012 0.000 1.220 31 L HN 0.372 nan 8.230 nan 0.000 0.429 32 V N 3.069 123.015 119.914 0.055 0.000 2.448 32 V HA 0.378 4.498 4.120 -0.001 0.000 0.295 32 V C 0.360 176.469 176.094 0.025 0.000 1.025 32 V CA -0.756 61.582 62.300 0.062 0.000 0.859 32 V CB 1.423 33.311 31.823 0.108 0.000 0.988 32 V HN 0.852 nan 8.190 nan 0.000 0.431 33 N N 4.663 123.368 118.700 0.008 0.000 2.727 33 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 33 N C 0.661 176.169 175.510 -0.004 0.000 1.048 33 N CA 1.140 54.188 53.050 -0.002 0.000 0.714 33 N CB -0.886 37.601 38.487 -0.001 0.000 0.959 33 N HN 0.907 nan 8.380 nan 0.000 0.544 34 N N -2.068 116.630 118.700 -0.004 0.000 2.828 34 N HA -0.197 4.542 4.740 -0.001 0.000 0.248 34 N C -1.222 174.284 175.510 -0.006 0.000 1.044 34 N CA 1.404 54.450 53.050 -0.007 0.000 0.851 34 N CB -0.639 37.842 38.487 -0.010 0.000 1.136 34 N HN 0.597 nan 8.380 nan 0.000 0.572 35 E N 0.275 120.473 120.200 -0.003 0.000 2.222 35 E HA 0.328 4.678 4.350 -0.001 0.000 0.267 35 E C -0.185 176.409 176.600 -0.009 0.000 0.884 35 E CA -0.364 56.032 56.400 -0.007 0.000 0.764 35 E CB 1.240 30.936 29.700 -0.007 0.000 1.169 35 E HN -0.049 nan 8.360 nan 0.000 0.413 36 T N 1.892 116.434 114.554 -0.019 0.000 2.867 36 T HA 0.216 4.566 4.350 -0.001 0.000 0.297 36 T C 0.860 175.536 174.700 -0.039 0.000 0.989 36 T CA 0.476 62.556 62.100 -0.034 0.000 1.159 36 T CB 0.636 69.475 68.868 -0.048 0.000 0.928 36 T HN 0.562 nan 8.240 nan 0.000 0.538 37 A N 2.445 125.238 122.820 -0.045 0.000 2.211 37 A HA 0.735 5.055 4.320 -0.001 0.000 0.208 37 A C 0.876 178.401 177.584 -0.098 0.000 1.250 37 A CA 0.316 52.324 52.037 -0.048 0.000 0.935 37 A CB 0.531 19.525 19.000 -0.010 0.000 0.982 37 A HN 0.955 nan 8.150 nan 0.000 0.490 38 A N -1.205 121.514 122.820 -0.168 0.000 2.549 38 A HA 0.682 5.002 4.320 -0.001 0.000 0.297 38 A C -0.637 176.638 177.584 -0.515 0.000 1.061 38 A CA 0.063 51.897 52.037 -0.338 0.000 0.690 38 A CB 1.135 19.900 19.000 -0.391 0.000 1.287 38 A HN 0.393 nan 8.150 nan 0.000 0.402 39 T N 1.059 115.251 114.554 -0.602 0.000 2.916 39 T HA 0.733 5.083 4.350 -0.001 0.000 0.298 39 T C -1.826 172.561 174.700 -0.522 0.000 1.031 39 T CA -0.244 61.543 62.100 -0.522 0.000 0.993 39 T CB 0.237 68.978 68.868 -0.212 0.000 1.045 39 T HN 0.539 nan 8.240 nan 0.000 0.454 40 F N 1.852 121.804 119.950 0.004 0.000 2.565 40 F HA 0.757 5.284 4.527 -0.001 0.000 0.313 40 F C 0.301 176.102 175.800 0.001 0.000 1.091 40 F CA -0.940 57.058 58.000 -0.005 0.000 0.915 40 F CB 2.429 41.420 39.000 -0.015 0.000 1.208 40 F HN 0.427 nan 8.300 nan 0.000 0.453 41 S N 0.400 116.215 115.700 0.191 0.000 2.549 41 S HA 0.958 5.427 4.470 -0.001 0.000 0.280 41 S C -0.368 174.282 174.600 0.083 0.000 1.109 41 S CA -0.827 57.439 58.200 0.109 0.000 0.905 41 S CB 2.250 65.490 63.200 0.067 0.000 1.081 41 S HN 1.163 nan 8.310 nan 0.000 0.477 42 G N 1.043 109.881 108.800 0.063 0.000 2.338 42 G HA2 0.448 4.408 3.960 -0.001 0.000 0.295 42 G HA3 0.448 4.408 3.960 -0.001 0.000 0.295 42 G C -2.451 172.473 174.900 0.039 0.000 1.461 42 G CA -0.549 44.577 45.100 0.043 0.000 0.817 42 G HN 0.501 nan 8.290 nan 0.000 0.556 43 Q N 0.173 119.992 119.800 0.031 0.000 2.330 43 Q HA 0.717 5.057 4.340 -0.001 0.000 0.269 43 Q C -1.233 174.785 176.000 0.029 0.000 1.022 43 Q CA -0.613 55.208 55.803 0.029 0.000 0.796 43 Q CB 1.848 30.600 28.738 0.023 0.000 1.271 43 Q HN 0.823 nan 8.270 nan 0.000 0.450 44 S N 1.348 117.069 115.700 0.034 0.000 2.537 44 S HA 0.468 4.937 4.470 -0.001 0.000 0.270 44 S C -0.159 174.462 174.600 0.035 0.000 1.142 44 S CA -0.119 58.102 58.200 0.035 0.000 0.870 44 S CB 1.329 64.557 63.200 0.046 0.000 1.112 44 S HN 0.651 nan 8.310 nan 0.000 0.466 45 T N 0.535 115.106 114.554 0.028 0.000 3.129 45 T HA 0.363 4.713 4.350 -0.001 0.000 0.267 45 T C 0.170 174.885 174.700 0.025 0.000 1.018 45 T CA -0.249 61.866 62.100 0.024 0.000 0.903 45 T CB -0.755 68.123 68.868 0.016 0.000 1.067 45 T HN 0.565 nan 8.240 nan 0.000 0.549 46 N N 1.590 120.309 118.700 0.033 0.000 2.365 46 N HA 0.266 5.005 4.740 -0.001 0.000 0.257 46 N C -0.147 175.394 175.510 0.052 0.000 1.287 46 N CA -0.494 52.575 53.050 0.032 0.000 0.882 46 N CB 0.382 38.886 38.487 0.027 0.000 1.250 46 N HN 0.136 nan 8.380 nan 0.000 0.507 47 N N 0.811 119.556 118.700 0.074 0.000 2.776 47 N HA -0.190 4.550 4.740 -0.001 0.000 0.250 47 N C -0.437 175.199 175.510 0.210 0.000 1.112 47 N CA 0.602 53.734 53.050 0.136 0.000 0.733 47 N CB -1.104 37.421 38.487 0.063 0.000 1.097 47 N HN 0.481 nan 8.380 nan 0.000 0.558 48 A N -0.502 122.393 122.820 0.126 0.000 2.561 48 A HA 0.275 4.595 4.320 -0.001 0.000 0.234 48 A C 0.738 178.356 177.584 0.056 0.000 1.055 48 A CA 0.285 52.370 52.037 0.080 0.000 0.756 48 A CB 0.460 19.481 19.000 0.034 0.000 0.986 48 A HN 0.327 nan 8.150 nan 0.000 0.505 49 V N 5.216 125.102 119.914 -0.047 0.000 2.326 49 V HA 0.002 4.122 4.120 -0.001 0.000 0.249 49 V C 1.466 177.406 176.094 -0.257 0.000 1.114 49 V CA 0.785 62.912 62.300 -0.288 0.000 1.028 49 V CB -0.540 31.095 31.823 -0.313 0.000 1.170 49 V HN 0.797 nan 8.190 nan 0.000 0.494 50 I N 1.690 122.114 120.570 -0.243 0.000 3.176 50 I HA 0.416 4.586 4.170 -0.001 0.000 0.275 50 I C 0.874 176.799 176.117 -0.319 0.000 1.298 50 I CA 0.726 61.924 61.300 -0.169 0.000 1.445 50 I CB -0.090 37.888 38.000 -0.038 0.000 1.075 50 I HN 0.570 nan 8.210 nan 0.000 0.482 51 G N -0.264 108.115 108.800 -0.702 0.000 2.442 51 G HA2 0.445 4.404 3.960 -0.001 0.000 0.296 51 G HA3 0.445 4.404 3.960 -0.001 0.000 0.296 51 G C -1.440 172.689 174.900 -1.286 0.000 1.564 51 G CA -0.156 44.236 45.100 -1.180 0.000 0.828 51 G HN 0.051 nan 8.290 nan 0.000 0.571 52 T N -0.737 113.349 114.554 -0.780 0.000 2.916 52 T HA 0.710 5.060 4.350 -0.001 0.000 0.305 52 T C -1.367 173.262 174.700 -0.118 0.000 1.119 52 T CA -0.371 61.477 62.100 -0.421 0.000 1.008 52 T CB 2.149 70.853 68.868 -0.273 0.000 1.129 52 T HN 0.901 nan 8.240 nan 0.000 0.480 53 Q N 2.027 121.848 119.800 0.035 0.000 2.435 53 Q HA 0.652 4.991 4.340 -0.001 0.000 0.282 53 Q C -1.996 173.982 176.000 -0.037 0.000 1.020 53 Q CA -0.601 55.245 55.803 0.071 0.000 0.820 53 Q CB 2.205 31.076 28.738 0.223 0.000 1.436 53 Q HN 0.543 nan 8.270 nan 0.000 0.395 54 V N 4.277 124.135 119.914 -0.094 0.000 2.370 54 V HA 0.570 4.690 4.120 -0.001 0.000 0.283 54 V C -0.303 175.617 176.094 -0.290 0.000 1.023 54 V CA -0.401 61.784 62.300 -0.192 0.000 0.857 54 V CB 0.952 32.705 31.823 -0.117 0.000 0.985 54 V HN 0.706 nan 8.190 nan 0.000 0.443 55 L N 3.796 124.660 121.223 -0.599 0.000 2.279 55 L HA 0.647 4.986 4.340 -0.001 0.000 0.262 55 L C -0.160 176.380 176.870 -0.549 0.000 1.019 55 L CA -0.751 53.723 54.840 -0.610 0.000 0.823 55 L CB 2.119 43.706 42.059 -0.788 0.000 1.358 55 L HN 0.515 nan 8.230 nan 0.000 0.432 56 N N -0.299 118.273 118.700 -0.212 0.000 2.400 56 N HA 0.114 4.854 4.740 -0.001 0.000 0.288 56 N C 0.587 176.191 175.510 0.157 0.000 1.024 56 N CA -0.112 52.926 53.050 -0.021 0.000 0.894 56 N CB 2.027 40.503 38.487 -0.019 0.000 1.173 56 N HN 0.684 nan 8.380 nan 0.000 0.487 57 S N 1.954 117.807 115.700 0.254 0.000 2.507 57 S HA 0.079 4.548 4.470 -0.001 0.000 0.235 57 S C 1.205 175.838 174.600 0.055 0.000 0.988 57 S CA 0.554 58.859 58.200 0.175 0.000 0.944 57 S CB -0.697 62.475 63.200 -0.046 0.000 0.762 57 S HN 1.003 nan 8.310 nan 0.000 0.526 58 G N 1.421 110.244 108.800 0.039 0.000 2.692 58 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 58 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 58 G C 0.779 175.676 174.900 -0.004 0.000 1.340 58 G CA 0.696 45.804 45.100 0.013 0.000 0.896 58 G HN 1.255 nan 8.290 nan 0.000 0.570 59 S N -0.986 114.711 115.700 -0.006 0.000 2.423 59 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 59 S C 2.493 177.083 174.600 -0.017 0.000 1.014 59 S CA 2.276 60.469 58.200 -0.011 0.000 0.965 59 S CB -0.415 62.780 63.200 -0.008 0.000 0.785 59 S HN 2.199 nan 8.310 nan 0.000 0.495 60 S N 0.480 116.168 115.700 -0.020 0.000 2.478 60 S HA 0.393 4.862 4.470 -0.001 0.000 0.222 60 S C 1.870 176.444 174.600 -0.045 0.000 1.008 60 S CA 0.658 58.842 58.200 -0.026 0.000 0.928 60 S CB -0.881 62.306 63.200 -0.022 0.000 0.781 60 S HN 1.437 nan 8.310 nan 0.000 0.518 61 G N 1.624 110.388 108.800 -0.060 0.000 2.196 61 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.268 61 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.268 61 G C 0.028 174.852 174.900 -0.127 0.000 0.975 61 G CA 0.733 45.764 45.100 -0.115 0.000 0.648 61 G HN 0.759 nan 8.290 nan 0.000 0.538 62 K N 0.543 120.898 120.400 -0.075 0.000 2.316 62 K HA 0.500 4.820 4.320 -0.001 0.000 0.289 62 K C -0.285 176.279 176.600 -0.060 0.000 1.070 62 K CA -0.424 55.824 56.287 -0.064 0.000 0.928 62 K CB 0.674 33.150 32.500 -0.040 0.000 1.039 62 K HN 0.037 nan 8.250 nan 0.000 0.480 63 V N 4.861 124.733 119.914 -0.070 0.000 2.540 63 V HA 0.287 4.407 4.120 -0.001 0.000 0.302 63 V C -0.621 175.492 176.094 0.032 0.000 1.035 63 V CA -0.795 61.484 62.300 -0.036 0.000 0.873 63 V CB 1.500 33.204 31.823 -0.199 0.000 0.992 63 V HN 0.813 nan 8.190 nan 0.000 0.428 64 Q N 3.182 123.007 119.800 0.041 0.000 2.356 64 Q HA 0.716 5.055 4.340 -0.001 0.000 0.270 64 Q C -1.923 174.119 176.000 0.071 0.000 1.058 64 Q CA -0.504 55.308 55.803 0.016 0.000 0.802 64 Q CB 2.497 31.221 28.738 -0.023 0.000 1.303 64 Q HN 0.569 nan 8.270 nan 0.000 0.444 65 V N 3.947 123.915 119.914 0.091 0.000 2.435 65 V HA 0.405 4.524 4.120 -0.001 0.000 0.290 65 V C -0.544 175.594 176.094 0.073 0.000 1.030 65 V CA -0.481 61.892 62.300 0.122 0.000 0.881 65 V CB 1.599 33.552 31.823 0.215 0.000 0.983 65 V HN 0.817 nan 8.190 nan 0.000 0.445 66 Q N 2.962 122.798 119.800 0.060 0.000 2.365 66 Q HA 0.789 5.129 4.340 -0.001 0.000 0.269 66 Q C -1.560 174.473 176.000 0.055 0.000 1.061 66 Q CA -0.750 55.080 55.803 0.044 0.000 0.816 66 Q CB 3.072 31.823 28.738 0.021 0.000 1.325 66 Q HN 0.549 nan 8.270 nan 0.000 0.446 67 V N 1.294 121.241 119.914 0.055 0.000 2.709 67 V HA 0.677 4.797 4.120 -0.001 0.000 0.308 67 V C -0.667 175.450 176.094 0.039 0.000 1.062 67 V CA -0.590 61.745 62.300 0.058 0.000 0.901 67 V CB 1.895 33.764 31.823 0.077 0.000 1.003 67 V HN 0.940 nan 8.190 nan 0.000 0.425 68 S N 2.754 118.474 115.700 0.033 0.000 2.618 68 S HA 0.878 5.347 4.470 -0.001 0.000 0.277 68 S C -1.300 173.312 174.600 0.021 0.000 1.138 68 S CA -0.831 57.382 58.200 0.021 0.000 0.844 68 S CB 2.184 65.393 63.200 0.015 0.000 1.127 68 S HN 0.491 nan 8.310 nan 0.000 0.474 69 V N 2.628 122.550 119.914 0.013 0.000 2.409 69 V HA 0.472 4.591 4.120 -0.001 0.000 0.290 69 V C -0.341 175.758 176.094 0.009 0.000 1.017 69 V CA -0.888 61.419 62.300 0.012 0.000 0.841 69 V CB 0.843 32.670 31.823 0.007 0.000 1.003 69 V HN 1.042 nan 8.190 nan 0.000 0.426 70 N N 4.396 123.102 118.700 0.010 0.000 2.699 70 N HA -0.250 4.490 4.740 -0.001 0.000 0.256 70 N C 1.250 176.763 175.510 0.006 0.000 0.993 70 N CA 1.362 54.417 53.050 0.008 0.000 0.759 70 N CB -0.724 37.767 38.487 0.006 0.000 0.906 70 N HN 1.494 nan 8.380 nan 0.000 0.541 71 G N -0.581 108.223 108.800 0.006 0.000 2.241 71 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.244 71 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.244 71 G C 0.107 175.009 174.900 0.004 0.000 0.998 71 G CA 0.496 45.599 45.100 0.005 0.000 0.621 71 G HN 0.659 nan 8.290 nan 0.000 0.519 72 R N 1.715 122.218 120.500 0.005 0.000 2.202 72 R HA 0.522 4.861 4.340 -0.001 0.000 0.334 72 R C -2.462 173.841 176.300 0.006 0.000 1.036 72 R CA -1.800 54.303 56.100 0.004 0.000 0.878 72 R CB 0.846 31.146 30.300 0.001 0.000 1.067 72 R HN 0.088 nan 8.270 nan 0.000 0.457 73 P HA 0.042 nan 4.420 nan 0.000 0.268 73 P C -0.892 176.415 177.300 0.011 0.000 1.204 73 P CA 0.078 63.185 63.100 0.012 0.000 0.768 73 P CB 1.238 32.946 31.700 0.013 0.000 0.842 74 S N 1.396 117.104 115.700 0.014 0.000 2.617 74 S HA 0.159 4.629 4.470 -0.001 0.000 0.269 74 S C -0.035 174.583 174.600 0.030 0.000 1.292 74 S CA -0.320 57.883 58.200 0.005 0.000 1.010 74 S CB 0.247 63.449 63.200 0.004 0.000 0.944 74 S HN 0.464 nan 8.310 nan 0.000 0.536 75 D N 1.129 121.547 120.400 0.030 0.000 2.308 75 D HA 0.353 4.992 4.640 -0.001 0.000 0.251 75 D C -0.761 175.672 176.300 0.223 0.000 1.127 75 D CA -0.067 54.003 54.000 0.117 0.000 0.876 75 D CB 0.366 41.261 40.800 0.158 0.000 1.176 75 D HN 0.266 nan 8.370 nan 0.000 0.446 76 L N 3.374 124.716 121.223 0.199 0.000 2.331 76 L HA 0.627 4.966 4.340 -0.001 0.000 0.275 76 L C -0.250 176.719 176.870 0.165 0.000 1.022 76 L CA -1.253 53.707 54.840 0.199 0.000 0.812 76 L CB 1.605 43.731 42.059 0.110 0.000 1.257 76 L HN 0.260 nan 8.230 nan 0.000 0.435 77 V N -0.760 119.241 119.914 0.145 0.000 2.914 77 V HA 0.973 5.093 4.120 -0.001 0.000 0.314 77 V C -0.336 175.813 176.094 0.092 0.000 1.084 77 V CA -0.484 61.834 62.300 0.031 0.000 0.963 77 V CB 1.710 33.466 31.823 -0.112 0.000 1.025 77 V HN 0.924 nan 8.190 nan 0.000 0.432 78 S N 0.957 116.707 115.700 0.083 0.000 2.587 78 S HA 1.003 5.473 4.470 -0.001 0.000 0.269 78 S C -0.647 174.061 174.600 0.181 0.000 1.154 78 S CA -0.196 58.116 58.200 0.187 0.000 0.824 78 S CB 1.401 64.740 63.200 0.231 0.000 1.118 78 S HN 2.649 nan 8.310 nan 0.000 0.462 79 A N 0.500 123.482 122.820 0.269 0.000 2.586 79 A HA 0.828 5.148 4.320 -0.001 0.000 0.290 79 A C -1.720 176.015 177.584 0.251 0.000 1.086 79 A CA -0.690 51.483 52.037 0.227 0.000 0.665 79 A CB 1.516 20.580 19.000 0.107 0.000 1.279 79 A HN 1.007 nan 8.150 nan 0.000 0.423 80 Q N 0.139 120.052 119.800 0.189 0.000 2.365 80 Q HA 0.696 5.036 4.340 -0.001 0.000 0.269 80 Q C -2.074 173.962 176.000 0.059 0.000 1.061 80 Q CA -0.663 55.201 55.803 0.103 0.000 0.816 80 Q CB 2.313 31.143 28.738 0.154 0.000 1.325 80 Q HN 1.142 nan 8.270 nan 0.000 0.446 81 V N 5.418 125.353 119.914 0.035 0.000 2.709 81 V HA 0.591 4.710 4.120 -0.001 0.000 0.308 81 V C -1.375 174.738 176.094 0.031 0.000 1.062 81 V CA -0.600 61.717 62.300 0.029 0.000 0.901 81 V CB 1.943 33.769 31.823 0.004 0.000 1.003 81 V HN 0.799 nan 8.190 nan 0.000 0.425 82 I N 7.069 127.639 120.570 0.000 0.000 2.406 82 I HA 0.469 4.639 4.170 -0.001 0.000 0.290 82 I C -0.698 175.418 176.117 -0.002 0.000 0.999 82 I CA -0.549 60.729 61.300 -0.037 0.000 1.124 82 I CB 1.762 39.724 38.000 -0.063 0.000 1.289 82 I HN 0.346 nan 8.210 nan 0.000 0.441 83 L N 4.779 126.010 121.223 0.014 0.000 2.325 83 L HA 0.341 4.681 4.340 -0.001 0.000 0.278 83 L C 1.081 177.947 176.870 -0.007 0.000 1.023 83 L CA -0.540 54.314 54.840 0.022 0.000 0.811 83 L CB 1.629 43.734 42.059 0.077 0.000 1.249 83 L HN 0.721 nan 8.230 nan 0.000 0.431 84 T N 2.293 116.844 114.554 -0.004 0.000 3.760 84 T HA -0.270 4.079 4.350 -0.001 0.000 0.366 84 T C 0.958 175.648 174.700 -0.016 0.000 0.761 84 T CA 1.253 63.348 62.100 -0.009 0.000 1.887 84 T CB -1.220 67.644 68.868 -0.006 0.000 1.811 84 T HN 0.887 nan 8.240 nan 0.000 0.749 85 N N -0.587 118.102 118.700 -0.020 0.000 2.708 85 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 85 N C 0.297 175.787 175.510 -0.032 0.000 1.123 85 N CA 2.318 55.356 53.050 -0.020 0.000 0.739 85 N CB -0.717 37.766 38.487 -0.007 0.000 1.113 85 N HN 0.944 nan 8.380 nan 0.000 0.561 86 E N -1.409 118.755 120.200 -0.060 0.000 2.820 86 E HA 0.251 4.601 4.350 -0.001 0.000 0.210 86 E C -0.654 175.845 176.600 -0.169 0.000 1.005 86 E CA -0.055 56.298 56.400 -0.079 0.000 1.678 86 E CB -0.091 29.578 29.700 -0.051 0.000 2.013 86 E HN 0.201 nan 8.360 nan 0.000 1.011 87 L N 2.660 123.773 121.223 -0.184 0.000 2.257 87 L HA 0.540 4.879 4.340 -0.001 0.000 0.290 87 L C -1.220 175.374 176.870 -0.459 0.000 1.044 87 L CA -0.207 54.449 54.840 -0.306 0.000 0.810 87 L CB 1.015 42.971 42.059 -0.171 0.000 1.193 87 L HN 0.076 nan 8.230 nan 0.000 0.425 88 N N 5.246 123.429 118.700 -0.862 0.000 2.399 88 N HA 0.445 5.185 4.740 -0.001 0.000 0.295 88 N C -1.538 173.306 175.510 -1.110 0.000 1.048 88 N CA -0.235 52.163 53.050 -1.087 0.000 0.886 88 N CB 1.505 38.693 38.487 -2.165 0.000 1.185 88 N HN 0.369 nan 8.380 nan 0.000 0.487 89 F N 0.775 120.432 119.950 -0.488 0.000 2.518 89 F HA 0.496 5.023 4.527 -0.000 0.000 0.323 89 F C 0.157 175.796 175.800 -0.269 0.000 1.129 89 F CA -0.920 56.910 58.000 -0.285 0.000 0.920 89 F CB 1.705 40.608 39.000 -0.160 0.000 1.160 89 F HN 0.341 nan 8.300 nan 0.000 0.440 90 A N 5.266 128.019 122.820 -0.112 0.000 2.288 90 A HA 0.878 5.198 4.320 -0.001 0.000 0.320 90 A C -1.116 176.327 177.584 -0.236 0.000 1.217 90 A CA -0.542 51.211 52.037 -0.473 0.000 0.840 90 A CB 0.584 18.835 19.000 -1.249 0.000 1.179 90 A HN 0.800 nan 8.150 nan 0.000 0.504 91 L N 2.723 123.927 121.223 -0.032 0.000 2.365 91 L HA 0.735 5.074 4.340 -0.001 0.000 0.273 91 L C -0.893 176.134 176.870 0.261 0.000 1.000 91 L CA -0.952 53.966 54.840 0.129 0.000 0.819 91 L CB 2.122 44.238 42.059 0.096 0.000 1.284 91 L HN 0.400 nan 8.230 nan 0.000 0.418 92 V N 1.154 121.220 119.914 0.253 0.000 2.686 92 V HA 0.765 4.884 4.120 -0.001 0.000 0.306 92 V C 0.192 176.414 176.094 0.214 0.000 1.065 92 V CA -0.475 61.985 62.300 0.266 0.000 0.894 92 V CB 1.884 33.889 31.823 0.304 0.000 1.004 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.181 111.104 108.800 0.205 0.000 2.568 93 G HA2 0.846 4.805 3.960 -0.001 0.000 0.313 93 G HA3 0.846 4.805 3.960 -0.001 0.000 0.313 93 G C -0.642 174.426 174.900 0.281 0.000 1.227 93 G CA -0.308 44.930 45.100 0.229 0.000 0.979 93 G HN 1.081 nan 8.290 nan 0.000 0.486 94 S N -0.863 114.981 115.700 0.240 0.000 2.537 94 S HA 0.651 5.120 4.470 -0.001 0.000 0.270 94 S C -1.544 172.978 174.600 -0.130 0.000 1.142 94 S CA -0.871 57.410 58.200 0.134 0.000 0.870 94 S CB 2.519 65.777 63.200 0.097 0.000 1.112 94 S HN 0.687 nan 8.310 nan 0.000 0.466 95 E N 0.730 120.708 120.200 -0.371 0.000 2.224 95 E HA 0.494 4.843 4.350 -0.001 0.000 0.265 95 E C -0.729 175.718 176.600 -0.255 0.000 0.878 95 E CA -0.583 55.479 56.400 -0.564 0.000 0.759 95 E CB 1.511 30.446 29.700 -1.274 0.000 1.164 95 E HN 0.715 nan 8.360 nan 0.000 0.414 96 D N 2.281 122.581 120.400 -0.166 0.000 2.398 96 D HA 0.263 4.902 4.640 -0.001 0.000 0.210 96 D C 0.706 176.962 176.300 -0.074 0.000 1.094 96 D CA 0.159 54.107 54.000 -0.087 0.000 0.839 96 D CB 0.587 41.359 40.800 -0.047 0.000 0.963 96 D HN 0.398 nan 8.370 nan 0.000 0.506 97 G N -0.368 108.373 108.800 -0.099 0.000 3.100 97 G HA2 0.378 4.338 3.960 -0.001 0.000 0.174 97 G HA3 0.378 4.338 3.960 -0.001 0.000 0.174 97 G C 0.417 175.278 174.900 -0.066 0.000 1.136 97 G CA 0.084 45.146 45.100 -0.064 0.000 0.881 97 G HN 0.126 nan 8.290 nan 0.000 0.616 98 T N -1.933 112.595 114.554 -0.044 0.000 2.975 98 T HA 0.126 4.476 4.350 -0.001 0.000 0.257 98 T C 1.232 175.924 174.700 -0.014 0.000 1.003 98 T CA 1.222 63.308 62.100 -0.023 0.000 0.932 98 T CB 0.379 69.242 68.868 -0.009 0.000 1.087 98 T HN 0.400 nan 8.240 nan 0.000 0.512 99 D N 1.620 122.005 120.400 -0.024 0.000 2.347 99 D HA -0.041 4.598 4.640 -0.001 0.000 0.215 99 D C 0.359 176.670 176.300 0.018 0.000 0.976 99 D CA 0.085 54.083 54.000 -0.004 0.000 0.884 99 D CB -0.791 40.005 40.800 -0.006 0.000 0.915 99 D HN 0.240 nan 8.370 nan 0.000 0.526 100 N N 1.388 120.083 118.700 -0.009 0.000 2.735 100 N HA -0.166 4.574 4.740 -0.001 0.000 0.248 100 N C 0.068 175.690 175.510 0.187 0.000 1.083 100 N CA 1.177 54.286 53.050 0.098 0.000 0.703 100 N CB -1.520 37.108 38.487 0.234 0.000 1.005 100 N HN 0.626 nan 8.380 nan 0.000 0.550 101 D N -1.436 119.000 120.400 0.060 0.000 2.317 101 D HA -0.126 4.514 4.640 -0.001 0.000 0.211 101 D C 0.719 177.123 176.300 0.172 0.000 0.966 101 D CA 0.349 54.407 54.000 0.097 0.000 0.876 101 D CB -0.395 40.428 40.800 0.039 0.000 0.927 101 D HN 0.517 nan 8.370 nan 0.000 0.519 102 Y N 0.267 120.578 120.300 0.019 0.000 4.236 102 Y HA -0.295 4.255 4.550 -0.001 0.000 0.220 102 Y C 0.649 176.569 175.900 0.033 0.000 1.115 102 Y CA 0.870 58.987 58.100 0.028 0.000 1.811 102 Y CB -2.400 36.076 38.460 0.026 0.000 1.581 102 Y HN 0.371 nan 8.280 nan 0.000 0.643 103 N N -1.893 116.854 118.700 0.078 0.000 2.204 103 N HA 0.055 4.795 4.740 -0.001 0.000 0.219 103 N C 0.680 176.223 175.510 0.055 0.000 1.151 103 N CA 0.573 53.665 53.050 0.070 0.000 0.867 103 N CB 0.166 38.678 38.487 0.042 0.000 1.043 103 N HN 0.221 nan 8.380 nan 0.000 0.516 104 D N 1.091 121.505 120.400 0.023 0.000 2.117 104 D HA -0.011 4.629 4.640 -0.001 0.000 0.197 104 D C 0.225 176.561 176.300 0.060 0.000 0.987 104 D CA 1.229 55.240 54.000 0.019 0.000 0.829 104 D CB 0.105 40.889 40.800 -0.026 0.000 0.961 104 D HN 0.487 nan 8.370 nan 0.000 0.460 105 A N 0.385 123.255 122.820 0.083 0.000 2.356 105 A HA 0.556 4.875 4.320 -0.001 0.000 0.310 105 A C -0.800 176.885 177.584 0.169 0.000 1.075 105 A CA -0.549 51.568 52.037 0.133 0.000 0.746 105 A CB 2.004 21.080 19.000 0.127 0.000 1.221 105 A HN -0.078 nan 8.150 nan 0.000 0.443 106 V N 2.660 122.713 119.914 0.231 0.000 2.495 106 V HA 0.587 4.707 4.120 -0.001 0.000 0.298 106 V C -0.490 175.820 176.094 0.360 0.000 1.031 106 V CA -0.475 61.984 62.300 0.264 0.000 0.871 106 V CB 1.637 33.584 31.823 0.207 0.000 0.988 106 V HN 0.686 nan 8.190 nan 0.000 0.432 107 V N 5.155 125.251 119.914 0.304 0.000 2.588 107 V HA 0.569 4.689 4.120 -0.001 0.000 0.304 107 V C -0.520 175.746 176.094 0.286 0.000 1.042 107 V CA -0.624 61.854 62.300 0.296 0.000 0.877 107 V CB 2.160 34.146 31.823 0.273 0.000 0.996 107 V HN 0.581 nan 8.190 nan 0.000 0.425 108 V N 6.053 126.143 119.914 0.294 0.000 2.487 108 V HA 0.549 4.668 4.120 -0.001 0.000 0.298 108 V C -0.374 175.861 176.094 0.235 0.000 1.028 108 V CA -0.393 62.068 62.300 0.268 0.000 0.860 108 V CB 1.890 33.917 31.823 0.339 0.000 0.991 108 V HN 0.703 nan 8.190 nan 0.000 0.427 109 I N 6.225 126.906 120.570 0.185 0.000 2.404 109 I HA 0.518 4.688 4.170 -0.001 0.000 0.293 109 I C -0.450 175.787 176.117 0.200 0.000 0.992 109 I CA -0.345 61.089 61.300 0.224 0.000 1.149 109 I CB 1.760 39.830 38.000 0.116 0.000 1.315 109 I HN 0.775 nan 8.210 nan 0.000 0.446 110 N N 6.430 125.272 118.700 0.237 0.000 2.225 110 N HA 0.547 5.286 4.740 -0.001 0.000 0.298 110 N C -1.715 173.937 175.510 0.236 0.000 1.076 110 N CA -0.698 52.356 53.050 0.006 0.000 0.792 110 N CB 2.430 40.808 38.487 -0.181 0.000 1.498 110 N HN 0.744 nan 8.380 nan 0.000 0.474 111 W N -0.201 120.990 121.300 -0.182 0.000 3.153 111 W HA 0.633 5.293 4.660 -0.000 0.000 0.316 111 W C -3.153 173.282 176.519 -0.140 0.000 1.255 111 W CA -1.514 55.778 57.345 -0.089 0.000 1.192 111 W CB 0.425 29.884 29.460 -0.001 0.000 1.400 111 W HN 0.307 nan 8.180 nan 0.000 0.568 112 P HA 0.288 nan 4.420 nan 0.000 0.274 112 P C -0.552 176.804 177.300 0.095 0.000 1.246 112 P CA 0.005 63.223 63.100 0.196 0.000 0.795 112 P CB 1.637 33.414 31.700 0.128 0.000 1.006 113 L N -0.399 120.889 121.223 0.108 0.000 2.347 113 L HA 0.731 5.071 4.340 -0.001 0.000 0.268 113 L C 1.107 177.999 176.870 0.038 0.000 1.019 113 L CA -0.457 54.418 54.840 0.058 0.000 0.806 113 L CB 0.589 42.682 42.059 0.057 0.000 1.339 113 L HN 0.756 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 3.960 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 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925