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 2iyb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSEQSICQAR AAVMVYDDAN KKWVPAGGST GFSRVHIYHH TGNNTFRVVG DATA SEQUENCE RKIQDHQVVI NCAIPKGLKY NQATQTFHQW RDARQVYGLN FGSKEDANVF DATA SEQUENCE ASAMMHALEV LNS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 S N 2.695 118.271 115.700 -0.205 0.000 3.391 2 S HA -0.157 4.313 4.470 -0.001 0.000 0.458 2 S C -0.390 174.107 174.600 -0.171 0.000 0.812 2 S CA 0.946 59.057 58.200 -0.149 0.000 1.366 2 S CB -0.910 62.229 63.200 -0.103 0.000 0.943 2 S HN 0.562 nan 8.310 nan 0.000 0.680 3 E N 2.141 122.244 120.200 -0.161 0.000 2.384 3 E HA 0.115 4.464 4.350 -0.001 0.000 0.266 3 E C 0.151 176.797 176.600 0.076 0.000 1.012 3 E CA -0.257 56.079 56.400 -0.106 0.000 0.901 3 E CB 0.423 30.063 29.700 -0.099 0.000 0.967 3 E HN 0.418 nan 8.360 nan 0.000 0.435 4 Q N 2.066 121.911 119.800 0.074 0.000 2.331 4 Q HA 0.135 4.475 4.340 -0.001 0.000 0.257 4 Q C -0.799 175.271 176.000 0.117 0.000 0.957 4 Q CA -0.207 55.651 55.803 0.091 0.000 0.923 4 Q CB 1.808 30.567 28.738 0.036 0.000 1.212 4 Q HN 0.370 nan 8.270 nan 0.000 0.443 5 S N 3.338 119.037 115.700 -0.001 0.000 2.422 5 S HA 0.201 4.671 4.470 -0.001 0.000 0.283 5 S C 1.209 175.781 174.600 -0.048 0.000 1.163 5 S CA -0.463 57.602 58.200 -0.225 0.000 1.054 5 S CB -0.166 62.885 63.200 -0.248 0.000 0.967 5 S HN 0.624 nan 8.310 nan 0.000 0.499 6 I N 2.868 123.424 120.570 -0.024 0.000 3.783 6 I HA 0.343 4.512 4.170 -0.001 0.000 0.310 6 I C 0.373 176.465 176.117 -0.041 0.000 1.274 6 I CA -0.486 60.816 61.300 0.004 0.000 1.294 6 I CB -0.234 37.809 38.000 0.071 0.000 1.051 6 I HN 0.638 nan 8.210 nan 0.000 0.435 7 C N 0.289 119.556 119.300 -0.055 0.000 3.239 7 C HA 0.733 5.193 4.460 -0.001 0.000 0.329 7 C C -1.433 173.511 174.990 -0.076 0.000 1.252 7 C CA -0.496 58.491 59.018 -0.052 0.000 1.323 7 C CB 1.430 29.130 27.740 -0.067 0.000 1.663 7 C HN 0.402 nan 8.230 nan 0.000 0.487 8 Q N 1.728 121.472 119.800 -0.093 0.000 2.397 8 Q HA 0.734 5.074 4.340 -0.001 0.000 0.260 8 Q C -0.304 175.658 176.000 -0.064 0.000 1.002 8 Q CA 0.069 55.725 55.803 -0.245 0.000 0.716 8 Q CB 1.732 30.322 28.738 -0.247 0.000 1.258 8 Q HN 1.203 nan 8.270 nan 0.000 0.477 9 A N 2.308 125.146 122.820 0.030 0.000 2.340 9 A HA 0.810 5.129 4.320 -0.001 0.000 0.331 9 A C -0.649 177.004 177.584 0.116 0.000 1.140 9 A CA -0.869 51.256 52.037 0.146 0.000 0.801 9 A CB 0.960 20.168 19.000 0.346 0.000 1.234 9 A HN 0.641 nan 8.150 nan 0.000 0.469 10 R N 0.496 121.096 120.500 0.166 0.000 2.221 10 R HA 0.600 4.940 4.340 -0.001 0.000 0.327 10 R C -0.325 176.126 176.300 0.252 0.000 1.033 10 R CA 0.235 56.459 56.100 0.206 0.000 0.887 10 R CB 1.302 31.720 30.300 0.197 0.000 1.057 10 R HN 0.868 nan 8.270 nan 0.000 0.455 11 A N 1.734 124.594 122.820 0.066 0.000 2.589 11 A HA 0.671 4.990 4.320 -0.001 0.000 0.296 11 A C -1.266 175.904 177.584 -0.690 0.000 1.062 11 A CA -0.806 51.016 52.037 -0.359 0.000 0.686 11 A CB 1.656 20.185 19.000 -0.785 0.000 1.282 11 A HN 0.698 nan 8.150 nan 0.000 0.404 12 A N 1.212 123.297 122.820 -1.224 0.000 2.347 12 A HA 0.555 4.875 4.320 -0.001 0.000 0.287 12 A C -0.006 177.251 177.584 -0.545 0.000 1.199 12 A CA -0.216 51.257 52.037 -0.939 0.000 0.851 12 A CB -0.322 18.057 19.000 -1.035 0.000 1.118 12 A HN 1.354 nan 8.150 nan 0.000 0.525 13 V N 5.096 124.799 119.914 -0.352 0.000 2.488 13 V HA 0.261 4.380 4.120 -0.001 0.000 0.277 13 V C 0.264 176.285 176.094 -0.120 0.000 1.046 13 V CA 0.005 62.160 62.300 -0.241 0.000 0.986 13 V CB 0.607 32.347 31.823 -0.138 0.000 0.989 13 V HN 0.854 nan 8.190 nan 0.000 0.475 14 M N 5.516 125.070 119.600 -0.077 0.000 2.598 14 M HA 0.665 5.145 4.480 -0.001 0.000 0.317 14 M C -0.579 175.892 176.300 0.285 0.000 1.179 14 M CA -0.708 54.665 55.300 0.121 0.000 0.936 14 M CB 1.904 34.600 32.600 0.161 0.000 1.713 14 M HN 0.510 nan 8.290 nan 0.000 0.460 15 V N -0.157 119.946 119.914 0.315 0.000 2.735 15 V HA 0.542 4.662 4.120 -0.001 0.000 0.310 15 V C -1.343 174.839 176.094 0.146 0.000 1.061 15 V CA -0.916 61.504 62.300 0.200 0.000 0.913 15 V CB 1.849 33.679 31.823 0.011 0.000 1.005 15 V HN 0.784 nan 8.190 nan 0.000 0.428 16 Y N 2.362 122.481 120.300 -0.302 0.000 2.393 16 Y HA 0.419 4.969 4.550 -0.001 0.000 0.338 16 Y C 0.483 176.147 175.900 -0.394 0.000 1.029 16 Y CA -0.106 57.579 58.100 -0.691 0.000 1.239 16 Y CB 1.045 38.840 38.460 -1.108 0.000 1.170 16 Y HN 0.912 nan 8.280 nan 0.000 0.515 17 D N 5.289 125.214 120.400 -0.791 0.000 2.453 17 D HA 0.031 4.670 4.640 -0.001 0.000 0.223 17 D C 0.446 176.371 176.300 -0.625 0.000 1.183 17 D CA 0.114 53.792 54.000 -0.537 0.000 0.933 17 D CB 0.366 40.923 40.800 -0.406 0.000 1.038 17 D HN 0.686 nan 8.370 nan 0.000 0.513 18 D N 2.602 122.821 120.400 -0.302 0.000 2.149 18 D HA -0.201 4.439 4.640 -0.001 0.000 0.194 18 D C 1.752 177.973 176.300 -0.132 0.000 1.001 18 D CA 1.429 55.364 54.000 -0.107 0.000 0.849 18 D CB 0.110 40.893 40.800 -0.029 0.000 0.939 18 D HN 0.552 nan 8.370 nan 0.000 0.449 19 A N 0.471 123.203 122.820 -0.147 0.000 1.929 19 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 19 A C 1.822 179.331 177.584 -0.126 0.000 1.176 19 A CA 1.078 53.049 52.037 -0.110 0.000 0.628 19 A CB -0.159 18.784 19.000 -0.094 0.000 0.816 19 A HN 0.148 nan 8.150 nan 0.000 0.444 20 N N -0.222 118.366 118.700 -0.186 0.000 2.280 20 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 20 N C -0.593 174.790 175.510 -0.211 0.000 1.109 20 N CA 0.116 53.061 53.050 -0.175 0.000 0.855 20 N CB 0.258 38.643 38.487 -0.170 0.000 0.974 20 N HN 0.155 nan 8.380 nan 0.000 0.482 21 K N 0.932 121.167 120.400 -0.274 0.000 3.689 21 K HA -0.204 4.116 4.320 -0.001 0.000 0.276 21 K C -0.296 176.093 176.600 -0.352 0.000 0.932 21 K CA 0.808 56.950 56.287 -0.241 0.000 0.758 21 K CB -1.275 31.197 32.500 -0.046 0.000 1.500 21 K HN 0.443 nan 8.250 nan 0.000 0.448 22 K N 0.070 119.988 120.400 -0.802 0.000 2.557 22 K HA 0.316 4.636 4.320 -0.001 0.000 0.257 22 K C -1.137 175.015 176.600 -0.747 0.000 0.933 22 K CA -0.715 55.262 56.287 -0.516 0.000 0.820 22 K CB 1.036 33.368 32.500 -0.280 0.000 1.330 22 K HN 0.116 nan 8.250 nan 0.000 0.432 23 W N 4.062 125.229 121.300 -0.222 0.000 2.287 23 W HA 0.338 4.997 4.660 -0.001 0.000 0.313 23 W C 0.239 176.698 176.519 -0.101 0.000 1.267 23 W CA -0.340 56.953 57.345 -0.086 0.000 1.201 23 W CB 1.248 30.722 29.460 0.023 0.000 1.196 23 W HN 0.259 nan 8.180 nan 0.000 0.536 24 V N 1.779 121.788 119.914 0.159 0.000 3.001 24 V HA 0.695 4.814 4.120 -0.001 0.000 0.314 24 V C -2.636 173.520 176.094 0.103 0.000 1.099 24 V CA -3.587 58.760 62.300 0.077 0.000 0.989 24 V CB 1.652 33.468 31.823 -0.011 0.000 1.040 24 V HN 0.267 nan 8.190 nan 0.000 0.434 25 P HA 0.341 nan 4.420 nan 0.000 0.271 25 P C -0.137 177.188 177.300 0.041 0.000 1.216 25 P CA 0.340 63.459 63.100 0.032 0.000 0.771 25 P CB 0.523 32.227 31.700 0.007 0.000 0.864 26 A N 3.203 126.053 122.820 0.049 0.000 2.498 26 A HA 0.444 4.763 4.320 -0.001 0.000 0.239 26 A C 1.587 179.201 177.584 0.049 0.000 1.068 26 A CA 0.646 52.727 52.037 0.073 0.000 0.766 26 A CB -1.218 17.845 19.000 0.105 0.000 1.003 26 A HN 0.859 nan 8.150 nan 0.000 0.497 27 G N 0.485 109.320 108.800 0.058 0.000 2.184 27 G HA2 0.089 4.049 3.960 -0.001 0.000 0.264 27 G HA3 0.089 4.049 3.960 -0.001 0.000 0.264 27 G C 1.677 176.596 174.900 0.031 0.000 0.975 27 G CA 1.231 46.358 45.100 0.046 0.000 0.642 27 G HN 2.812 nan 8.290 nan 0.000 0.536 28 G N -1.889 106.926 108.800 0.025 0.000 2.254 28 G HA2 0.155 4.115 3.960 -0.001 0.000 0.225 28 G HA3 0.155 4.115 3.960 -0.001 0.000 0.225 28 G C 0.574 175.482 174.900 0.012 0.000 1.003 28 G CA 1.326 46.436 45.100 0.016 0.000 0.622 28 G HN 2.511 nan 8.290 nan 0.000 0.507 29 S N 0.492 116.200 115.700 0.013 0.000 2.526 29 S HA 0.734 5.204 4.470 -0.001 0.000 0.293 29 S C 0.131 174.735 174.600 0.006 0.000 1.092 29 S CA 0.625 58.832 58.200 0.011 0.000 0.980 29 S CB 1.979 65.187 63.200 0.013 0.000 1.048 29 S HN 1.616 nan 8.310 nan 0.000 0.483 30 T N -0.029 114.530 114.554 0.009 0.000 2.791 30 T HA 0.547 4.896 4.350 -0.001 0.000 0.323 30 T C 0.806 175.518 174.700 0.020 0.000 1.082 30 T CA 0.149 62.255 62.100 0.010 0.000 1.084 30 T CB -0.282 68.600 68.868 0.024 0.000 0.992 30 T HN 2.279 nan 8.240 nan 0.000 0.547 31 G N 0.423 109.243 108.800 0.033 0.000 2.453 31 G HA2 0.221 4.180 3.960 -0.001 0.000 0.665 31 G HA3 0.221 4.180 3.960 -0.001 0.000 0.665 31 G C -0.906 174.038 174.900 0.072 0.000 1.411 31 G CA -1.206 43.950 45.100 0.094 0.000 0.889 31 G HN 0.735 nan 8.290 nan 0.000 0.651 32 F N 1.032 120.961 119.950 -0.035 0.000 2.418 32 F HA 0.582 5.109 4.527 -0.001 0.000 0.341 32 F C 1.257 177.033 175.800 -0.040 0.000 1.120 32 F CA 0.498 58.471 58.000 -0.045 0.000 1.232 32 F CB 1.604 40.581 39.000 -0.039 0.000 1.175 32 F HN 0.454 nan 8.300 nan 0.000 0.569 33 S N 1.921 117.652 115.700 0.052 0.000 2.607 33 S HA 0.516 4.986 4.470 -0.001 0.000 0.303 33 S C -0.605 174.040 174.600 0.076 0.000 1.086 33 S CA -0.898 57.330 58.200 0.046 0.000 0.995 33 S CB 1.783 64.978 63.200 -0.007 0.000 1.084 33 S HN 0.494 nan 8.310 nan 0.000 0.507 34 R N 1.526 122.081 120.500 0.092 0.000 2.202 34 R HA 0.512 4.852 4.340 -0.001 0.000 0.334 34 R C -1.482 174.867 176.300 0.081 0.000 1.036 34 R CA -0.216 55.922 56.100 0.064 0.000 0.878 34 R CB 0.340 30.690 30.300 0.083 0.000 1.067 34 R HN 0.408 nan 8.270 nan 0.000 0.457 35 V N 5.223 125.144 119.914 0.012 0.000 2.384 35 V HA 0.320 4.440 4.120 -0.001 0.000 0.287 35 V C -0.027 176.139 176.094 0.120 0.000 1.020 35 V CA -0.710 61.656 62.300 0.109 0.000 0.850 35 V CB 1.308 33.127 31.823 -0.007 0.000 0.987 35 V HN 0.785 nan 8.190 nan 0.000 0.436 36 H N 4.213 123.411 119.070 0.213 0.000 2.616 36 H HA 0.583 5.138 4.556 -0.001 0.000 0.353 36 H C -0.795 174.599 175.328 0.110 0.000 1.170 36 H CA -0.715 55.368 56.048 0.058 0.000 1.212 36 H CB 2.792 32.369 29.762 -0.308 0.000 1.653 36 H HN 0.438 nan 8.280 nan 0.000 0.537 37 I N 2.638 123.245 120.570 0.062 0.000 2.339 37 I HA 0.107 4.276 4.170 -0.001 0.000 0.290 37 I C -0.780 175.343 176.117 0.009 0.000 0.994 37 I CA -0.445 60.871 61.300 0.027 0.000 1.191 37 I CB 0.530 38.432 38.000 -0.164 0.000 1.343 37 I HN 0.322 nan 8.210 nan 0.000 0.458 38 Y N 4.877 125.287 120.300 0.184 0.000 2.320 38 Y HA 0.274 4.823 4.550 -0.001 0.000 0.334 38 Y C 0.311 176.306 175.900 0.158 0.000 1.055 38 Y CA -0.318 57.867 58.100 0.142 0.000 1.143 38 Y CB 0.905 39.411 38.460 0.076 0.000 1.193 38 Y HN 0.462 nan 8.280 nan 0.000 0.477 39 H N 4.077 123.207 119.070 0.101 0.000 2.595 39 H HA 0.148 4.704 4.556 -0.001 0.000 0.313 39 H C -0.901 174.339 175.328 -0.147 0.000 1.023 39 H CA -0.791 55.118 56.048 -0.232 0.000 1.218 39 H CB 0.549 30.164 29.762 -0.246 0.000 1.403 39 H HN 0.705 nan 8.280 nan 0.000 0.477 40 H N 5.482 124.395 119.070 -0.262 0.000 3.004 40 H HA 0.000 4.556 4.556 -0.001 0.000 0.267 40 H C 0.767 175.811 175.328 -0.474 0.000 1.165 40 H CA 0.607 56.489 56.048 -0.276 0.000 1.450 40 H CB 0.777 30.448 29.762 -0.151 0.000 1.488 40 H HN 0.857 nan 8.280 nan 0.000 0.478 41 T N 0.284 114.529 114.554 -0.514 0.000 2.985 41 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 41 T C 2.189 176.798 174.700 -0.152 0.000 1.076 41 T CA 0.572 62.353 62.100 -0.530 0.000 1.135 41 T CB -0.096 68.505 68.868 -0.445 0.000 0.890 41 T HN 0.530 nan 8.240 nan 0.000 0.480 42 G N 2.243 111.041 108.800 -0.003 0.000 2.433 42 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 42 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 42 G C 1.610 176.579 174.900 0.115 0.000 1.186 42 G CA 0.612 45.782 45.100 0.117 0.000 0.779 42 G HN 0.500 nan 8.290 nan 0.000 0.543 43 N N 0.512 119.308 118.700 0.160 0.000 2.422 43 N HA -0.029 4.711 4.740 -0.001 0.000 0.181 43 N C 0.822 176.309 175.510 -0.037 0.000 1.080 43 N CA 0.476 53.468 53.050 -0.097 0.000 0.893 43 N CB -0.177 38.053 38.487 -0.427 0.000 0.973 43 N HN 0.285 nan 8.380 nan 0.000 0.456 44 N N 0.405 119.108 118.700 0.005 0.000 2.758 44 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 44 N C -1.078 174.428 175.510 -0.007 0.000 1.076 44 N CA 1.009 54.091 53.050 0.053 0.000 0.696 44 N CB -1.422 37.117 38.487 0.086 0.000 0.979 44 N HN 0.431 nan 8.380 nan 0.000 0.550 45 T N -3.034 111.468 114.554 -0.087 0.000 2.942 45 T HA 0.811 5.160 4.350 -0.001 0.000 0.289 45 T C -0.147 174.414 174.700 -0.230 0.000 1.044 45 T CA -0.713 61.353 62.100 -0.056 0.000 1.023 45 T CB 1.573 70.428 68.868 -0.022 0.000 1.123 45 T HN 0.079 nan 8.240 nan 0.000 0.512 46 F N 0.146 120.151 119.950 0.092 0.000 2.576 46 F HA 0.759 5.286 4.527 -0.001 0.000 0.313 46 F C 0.341 176.179 175.800 0.063 0.000 1.078 46 F CA -1.094 56.953 58.000 0.077 0.000 0.921 46 F CB 2.435 41.405 39.000 -0.049 0.000 1.232 46 F HN 0.863 nan 8.300 nan 0.000 0.459 47 R N 0.098 120.767 120.500 0.281 0.000 2.739 47 R HA 0.840 5.180 4.340 -0.001 0.000 0.271 47 R C -2.350 174.087 176.300 0.228 0.000 1.010 47 R CA -1.041 55.184 56.100 0.208 0.000 0.897 47 R CB 1.620 32.025 30.300 0.175 0.000 1.236 47 R HN 0.368 nan 8.270 nan 0.000 0.466 48 V N 2.041 122.072 119.914 0.196 0.000 2.432 48 V HA 0.370 4.489 4.120 -0.001 0.000 0.275 48 V C -0.430 175.825 176.094 0.269 0.000 1.043 48 V CA -0.567 61.890 62.300 0.262 0.000 0.925 48 V CB 1.438 33.436 31.823 0.292 0.000 0.985 48 V HN 0.516 nan 8.190 nan 0.000 0.466 49 V N 4.149 124.277 119.914 0.356 0.000 2.483 49 V HA 0.751 4.870 4.120 -0.001 0.000 0.297 49 V C 0.491 176.784 176.094 0.332 0.000 1.027 49 V CA -0.341 62.151 62.300 0.320 0.000 0.855 49 V CB 1.826 33.876 31.823 0.378 0.000 0.995 49 V HN 0.949 nan 8.190 nan 0.000 0.424 50 G N 3.846 112.773 108.800 0.211 0.000 2.470 50 G HA2 0.708 4.668 3.960 -0.001 0.000 0.320 50 G HA3 0.708 4.668 3.960 -0.001 0.000 0.320 50 G C -0.869 174.118 174.900 0.145 0.000 1.245 50 G CA -0.694 44.507 45.100 0.167 0.000 0.935 50 G HN 0.614 nan 8.290 nan 0.000 0.476 51 R N 2.462 123.061 120.500 0.164 0.000 2.483 51 R HA 0.263 4.602 4.340 -0.001 0.000 0.303 51 R C -0.309 176.054 176.300 0.105 0.000 0.987 51 R CA -0.841 55.347 56.100 0.147 0.000 0.881 51 R CB 1.056 31.478 30.300 0.203 0.000 1.177 51 R HN 0.314 nan 8.270 nan 0.000 0.451 52 K N 4.274 124.708 120.400 0.056 0.000 2.530 52 K HA -0.066 4.254 4.320 -0.001 0.000 0.280 52 K C 1.214 177.775 176.600 -0.065 0.000 1.004 52 K CA 0.463 56.751 56.287 0.002 0.000 1.071 52 K CB 0.531 33.020 32.500 -0.018 0.000 0.876 52 K HN 0.649 nan 8.250 nan 0.000 0.487 53 I N 2.012 122.556 120.570 -0.044 0.000 2.353 53 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 53 I C 2.478 178.441 176.117 -0.257 0.000 1.119 53 I CA 0.983 62.232 61.300 -0.084 0.000 1.417 53 I CB -0.076 37.932 38.000 0.013 0.000 1.078 53 I HN 0.582 nan 8.210 nan 0.000 0.421 54 Q N 1.855 121.539 119.800 -0.192 0.000 1.941 54 Q HA -0.229 4.111 4.340 -0.001 0.000 0.201 54 Q C 1.264 177.067 176.000 -0.328 0.000 0.982 54 Q CA 2.365 58.055 55.803 -0.188 0.000 0.839 54 Q CB -0.071 28.625 28.738 -0.069 0.000 0.904 54 Q HN 0.591 nan 8.270 nan 0.000 0.427 55 D N -2.491 117.769 120.400 -0.233 0.000 2.395 55 D HA 0.032 4.672 4.640 -0.001 0.000 0.213 55 D C -0.469 175.845 176.300 0.023 0.000 1.110 55 D CA 0.077 54.030 54.000 -0.078 0.000 0.835 55 D CB -0.003 40.808 40.800 0.018 0.000 0.965 55 D HN 0.490 nan 8.370 nan 0.000 0.505 56 H N -1.188 117.912 119.070 0.050 0.000 3.237 56 H HA -0.199 4.357 4.556 -0.001 0.000 0.231 56 H C -0.072 175.286 175.328 0.051 0.000 1.148 56 H CA 0.886 56.967 56.048 0.055 0.000 1.155 56 H CB -1.900 27.891 29.762 0.049 0.000 1.210 56 H HN 0.467 nan 8.280 nan 0.000 0.317 57 Q N 1.624 121.486 119.800 0.102 0.000 2.289 57 Q HA 0.285 4.624 4.340 -0.001 0.000 0.273 57 Q C -0.010 176.037 176.000 0.078 0.000 1.029 57 Q CA -0.086 55.765 55.803 0.080 0.000 0.896 57 Q CB 0.785 29.555 28.738 0.053 0.000 1.182 57 Q HN 0.165 nan 8.270 nan 0.000 0.385 58 V N 6.373 126.333 119.914 0.077 0.000 2.415 58 V HA -0.019 4.100 4.120 -0.001 0.000 0.267 58 V C 1.071 177.204 176.094 0.065 0.000 1.042 58 V CA 0.190 62.535 62.300 0.076 0.000 1.000 58 V CB 0.665 32.528 31.823 0.066 0.000 1.015 58 V HN 0.801 nan 8.190 nan 0.000 0.478 59 V N 3.254 123.205 119.914 0.062 0.000 3.621 59 V HA 0.500 4.619 4.120 -0.001 0.000 0.263 59 V C 0.497 176.625 176.094 0.057 0.000 1.272 59 V CA 0.430 62.763 62.300 0.054 0.000 1.080 59 V CB 0.188 32.032 31.823 0.035 0.000 0.816 59 V HN 0.602 nan 8.190 nan 0.000 0.451 60 I N 1.469 122.065 120.570 0.043 0.000 2.607 60 I HA 0.648 4.818 4.170 -0.001 0.000 0.290 60 I C -1.816 174.323 176.117 0.036 0.000 1.129 60 I CA -0.514 60.782 61.300 -0.006 0.000 1.042 60 I CB 2.183 40.118 38.000 -0.109 0.000 1.242 60 I HN 0.191 nan 8.210 nan 0.000 0.421 61 N N 7.225 125.942 118.700 0.030 0.000 2.732 61 N HA 0.371 5.110 4.740 -0.001 0.000 0.247 61 N C -1.643 173.913 175.510 0.076 0.000 1.305 61 N CA -0.369 52.722 53.050 0.068 0.000 0.762 61 N CB 1.168 39.692 38.487 0.063 0.000 1.361 61 N HN 0.734 nan 8.380 nan 0.000 0.545 62 C N 1.286 120.640 119.300 0.090 0.000 2.783 62 C HA 0.961 5.421 4.460 -0.001 0.000 0.312 62 C C 0.774 175.852 174.990 0.147 0.000 1.182 62 C CA -1.018 58.078 59.018 0.130 0.000 1.432 62 C CB 0.426 28.263 27.740 0.162 0.000 1.933 62 C HN 0.747 nan 8.230 nan 0.000 0.473 63 A N 2.735 125.639 122.820 0.140 0.000 2.520 63 A HA 0.519 4.838 4.320 -0.001 0.000 0.235 63 A C -0.056 177.598 177.584 0.117 0.000 1.065 63 A CA -0.093 52.018 52.037 0.124 0.000 0.764 63 A CB -0.042 19.020 19.000 0.104 0.000 1.002 63 A HN 0.943 nan 8.150 nan 0.000 0.502 64 I N 4.194 124.819 120.570 0.093 0.000 2.287 64 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 64 I C -1.822 174.321 176.117 0.043 0.000 1.069 64 I CA -1.703 59.608 61.300 0.019 0.000 1.237 64 I CB 1.118 39.079 38.000 -0.066 0.000 1.418 64 I HN 0.515 nan 8.210 nan 0.000 0.481 65 P HA 0.148 nan 4.420 nan 0.000 0.276 65 P C 0.198 177.502 177.300 0.008 0.000 1.244 65 P CA -0.654 62.473 63.100 0.044 0.000 0.801 65 P CB 0.910 32.649 31.700 0.065 0.000 1.006 66 K N 0.504 120.908 120.400 0.006 0.000 2.280 66 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 66 K C 1.413 178.000 176.600 -0.022 0.000 1.047 66 K CA 1.651 57.925 56.287 -0.022 0.000 0.942 66 K CB -0.929 31.564 32.500 -0.012 0.000 0.739 66 K HN 0.505 nan 8.250 nan 0.000 0.457 67 G N 1.720 110.524 108.800 0.006 0.000 3.284 67 G HA2 0.112 4.071 3.960 -0.001 0.000 0.236 67 G HA3 0.112 4.071 3.960 -0.001 0.000 0.236 67 G C -0.028 174.897 174.900 0.041 0.000 1.158 67 G CA -0.593 44.519 45.100 0.020 0.000 0.774 67 G HN 0.243 nan 8.290 nan 0.000 0.545 68 L N 1.350 122.591 121.223 0.030 0.000 2.540 68 L HA 0.244 4.584 4.340 -0.001 0.000 0.276 68 L C -0.189 176.733 176.870 0.086 0.000 1.212 68 L CA -0.043 54.835 54.840 0.064 0.000 0.893 68 L CB 0.622 42.667 42.059 -0.023 0.000 1.138 68 L HN -0.132 nan 8.230 nan 0.000 0.491 69 K N 5.100 125.599 120.400 0.165 0.000 2.347 69 K HA 0.224 4.544 4.320 -0.001 0.000 0.262 69 K C -0.968 175.794 176.600 0.271 0.000 1.052 69 K CA -0.453 55.937 56.287 0.171 0.000 0.946 69 K CB 0.651 33.234 32.500 0.138 0.000 1.220 69 K HN 0.456 nan 8.250 nan 0.000 0.450 70 Y N 3.219 123.567 120.300 0.079 0.000 2.477 70 Y HA 0.307 4.857 4.550 -0.001 0.000 0.349 70 Y C 0.178 176.139 175.900 0.102 0.000 0.977 70 Y CA -1.253 56.913 58.100 0.111 0.000 1.214 70 Y CB 0.494 38.947 38.460 -0.012 0.000 1.124 70 Y HN 0.570 nan 8.280 nan 0.000 0.521 71 N N 5.407 124.041 118.700 -0.110 0.000 2.462 71 N HA 0.106 4.846 4.740 -0.001 0.000 0.242 71 N C -1.030 174.332 175.510 -0.248 0.000 1.010 71 N CA -0.191 52.801 53.050 -0.097 0.000 0.939 71 N CB 0.529 39.039 38.487 0.039 0.000 1.127 71 N HN 0.690 nan 8.380 nan 0.000 0.509 72 Q N 2.836 122.464 119.800 -0.287 0.000 3.026 72 Q HA 0.221 4.560 4.340 -0.001 0.000 0.258 72 Q C 0.919 176.921 176.000 0.003 0.000 1.388 72 Q CA -0.392 55.201 55.803 -0.350 0.000 1.000 72 Q CB 0.377 28.836 28.738 -0.464 0.000 1.634 72 Q HN 0.688 nan 8.270 nan 0.000 0.571 73 A N 1.798 124.696 122.820 0.130 0.000 1.877 73 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 73 A C 1.394 179.082 177.584 0.174 0.000 1.186 73 A CA 1.881 54.018 52.037 0.166 0.000 0.620 73 A CB -0.030 19.119 19.000 0.248 0.000 0.822 73 A HN 0.600 nan 8.150 nan 0.000 0.443 74 T N -6.584 108.124 114.554 0.257 0.000 2.831 74 T HA 0.564 4.914 4.350 -0.001 0.000 0.287 74 T C 0.898 175.747 174.700 0.248 0.000 1.070 74 T CA 0.580 62.800 62.100 0.200 0.000 1.010 74 T CB 1.139 70.101 68.868 0.157 0.000 1.264 74 T HN 0.550 nan 8.240 nan 0.000 0.532 75 Q N -0.142 119.758 119.800 0.167 0.000 2.226 75 Q HA 0.024 4.364 4.340 -0.001 0.000 0.204 75 Q C 2.030 178.089 176.000 0.099 0.000 0.975 75 Q CA 2.414 58.307 55.803 0.150 0.000 0.866 75 Q CB -1.398 27.392 28.738 0.086 0.000 0.915 75 Q HN 1.091 nan 8.270 nan 0.000 0.440 76 T N -5.108 109.507 114.554 0.102 0.000 3.043 76 T HA 0.478 4.828 4.350 -0.001 0.000 0.272 76 T C -0.184 174.633 174.700 0.195 0.000 0.990 76 T CA -0.268 61.894 62.100 0.103 0.000 0.897 76 T CB 0.020 68.966 68.868 0.131 0.000 1.111 76 T HN 0.354 nan 8.240 nan 0.000 0.529 77 F N 2.726 122.682 119.950 0.009 0.000 2.445 77 F HA 0.542 5.069 4.527 -0.000 0.000 0.348 77 F C -0.421 175.448 175.800 0.115 0.000 1.125 77 F CA -0.959 57.010 58.000 -0.051 0.000 0.983 77 F CB 1.023 39.933 39.000 -0.151 0.000 1.198 77 F HN 0.145 nan 8.300 nan 0.000 0.436 78 H N 3.960 122.832 119.070 -0.331 0.000 2.573 78 H HA 0.580 5.135 4.556 -0.001 0.000 0.351 78 H C -0.975 174.067 175.328 -0.477 0.000 1.163 78 H CA -1.046 54.849 56.048 -0.255 0.000 1.205 78 H CB 2.092 31.828 29.762 -0.043 0.000 1.605 78 H HN 0.612 nan 8.280 nan 0.000 0.525 79 Q N 1.456 121.217 119.800 -0.065 0.000 2.482 79 Q HA 0.421 4.761 4.340 -0.001 0.000 0.286 79 Q C -1.914 174.278 176.000 0.321 0.000 1.007 79 Q CA -1.235 54.587 55.803 0.031 0.000 0.801 79 Q CB 2.603 31.434 28.738 0.155 0.000 1.455 79 Q HN 0.784 nan 8.270 nan 0.000 0.398 80 W N -0.239 121.165 121.300 0.173 0.000 3.248 80 W HA 0.629 5.289 4.660 -0.001 0.000 0.311 80 W C -1.687 174.960 176.519 0.213 0.000 1.258 80 W CA -1.121 56.342 57.345 0.197 0.000 1.191 80 W CB 1.249 30.879 29.460 0.282 0.000 1.389 80 W HN 0.860 nan 8.180 nan 0.000 0.561 81 R N 2.032 122.713 120.500 0.301 0.000 2.340 81 R HA 0.299 4.638 4.340 -0.001 0.000 0.300 81 R C -1.176 175.315 176.300 0.319 0.000 1.069 81 R CA -0.107 56.096 56.100 0.170 0.000 0.984 81 R CB 0.837 31.209 30.300 0.120 0.000 1.003 81 R HN 0.644 nan 8.270 nan 0.000 0.459 82 D N 3.616 124.146 120.400 0.217 0.000 2.420 82 D HA 0.390 5.030 4.640 -0.001 0.000 0.255 82 D C 0.205 176.597 176.300 0.153 0.000 1.185 82 D CA 0.493 54.679 54.000 0.311 0.000 0.904 82 D CB 1.214 42.353 40.800 0.566 0.000 1.102 82 D HN 0.810 nan 8.370 nan 0.000 0.534 83 A N 3.338 126.236 122.820 0.130 0.000 5.059 83 A HA -0.349 3.971 4.320 -0.001 0.000 0.321 83 A C 1.888 179.491 177.584 0.032 0.000 1.900 83 A CA 2.257 54.340 52.037 0.077 0.000 0.710 83 A CB -1.649 17.397 19.000 0.077 0.000 1.348 83 A HN 0.949 nan 8.150 nan 0.000 0.374 84 R N 0.355 120.858 120.500 0.005 0.000 2.334 84 R HA 0.559 4.899 4.340 -0.001 0.000 0.216 84 R C 1.052 177.308 176.300 -0.074 0.000 0.905 84 R CA 1.728 57.812 56.100 -0.025 0.000 1.064 84 R CB -0.267 30.021 30.300 -0.020 0.000 1.046 84 R HN 1.018 nan 8.270 nan 0.000 0.508 85 Q N -0.074 119.655 119.800 -0.120 0.000 2.337 85 Q HA 0.589 4.928 4.340 -0.001 0.000 0.266 85 Q C -1.537 174.260 176.000 -0.339 0.000 1.023 85 Q CA -0.659 54.979 55.803 -0.274 0.000 0.829 85 Q CB 2.505 30.992 28.738 -0.419 0.000 1.306 85 Q HN 0.192 nan 8.270 nan 0.000 0.449 86 V N 4.735 124.447 119.914 -0.337 0.000 2.334 86 V HA 0.301 4.420 4.120 -0.001 0.000 0.281 86 V C -1.002 174.932 176.094 -0.267 0.000 1.016 86 V CA -0.646 61.496 62.300 -0.263 0.000 0.832 86 V CB 0.177 31.893 31.823 -0.177 0.000 0.999 86 V HN 0.686 nan 8.190 nan 0.000 0.439 87 Y N 2.486 122.587 120.300 -0.332 0.000 2.301 87 Y HA 0.693 5.243 4.550 -0.000 0.000 0.325 87 Y C 0.949 176.556 175.900 -0.487 0.000 1.203 87 Y CA -0.080 57.725 58.100 -0.493 0.000 1.255 87 Y CB 1.576 39.404 38.460 -1.054 0.000 1.232 87 Y HN 0.680 nan 8.280 nan 0.000 0.501 88 G N 2.166 110.835 108.800 -0.218 0.000 2.612 88 G HA2 0.686 4.645 3.960 -0.001 0.000 0.298 88 G HA3 0.686 4.645 3.960 -0.001 0.000 0.298 88 G C -1.962 172.447 174.900 -0.818 0.000 1.336 88 G CA -0.939 43.732 45.100 -0.716 0.000 0.953 88 G HN 0.527 nan 8.290 nan 0.000 0.482 89 L N 1.563 122.093 121.223 -1.156 0.000 2.372 89 L HA 0.360 4.700 4.340 -0.001 0.000 0.273 89 L C -0.569 175.526 176.870 -1.293 0.000 0.989 89 L CA -0.999 53.157 54.840 -1.139 0.000 0.841 89 L CB 2.064 43.352 42.059 -1.286 0.000 1.225 89 L HN 0.407 nan 8.230 nan 0.000 0.414 90 N N 3.229 121.432 118.700 -0.829 0.000 2.645 90 N HA 0.313 5.053 4.740 -0.001 0.000 0.233 90 N C -0.688 174.606 175.510 -0.360 0.000 1.058 90 N CA -0.254 52.576 53.050 -0.367 0.000 0.942 90 N CB 0.172 38.580 38.487 -0.132 0.000 1.210 90 N HN 0.190 nan 8.380 nan 0.000 0.512 91 F N 0.251 120.109 119.950 -0.153 0.000 2.506 91 F HA 0.219 4.746 4.527 -0.001 0.000 0.351 91 F C 2.039 177.936 175.800 0.161 0.000 1.136 91 F CA -0.014 57.959 58.000 -0.044 0.000 1.298 91 F CB 0.660 39.584 39.000 -0.127 0.000 1.145 91 F HN 0.475 nan 8.300 nan 0.000 0.593 92 G N 0.419 109.502 108.800 0.473 0.000 2.432 92 G HA2 0.068 4.028 3.960 -0.001 0.000 0.219 92 G HA3 0.068 4.028 3.960 -0.001 0.000 0.219 92 G C 0.369 175.359 174.900 0.149 0.000 1.135 92 G CA 1.042 46.319 45.100 0.295 0.000 0.767 92 G HN 0.718 nan 8.290 nan 0.000 0.550 93 S N -2.267 113.524 115.700 0.152 0.000 2.800 93 S HA 0.520 4.990 4.470 -0.001 0.000 0.293 93 S C 0.523 175.145 174.600 0.037 0.000 1.209 93 S CA 0.174 58.420 58.200 0.076 0.000 0.884 93 S CB 1.542 64.763 63.200 0.035 0.000 1.244 93 S HN 0.076 nan 8.310 nan 0.000 0.540 94 K N 0.423 120.824 120.400 0.001 0.000 2.019 94 K HA 0.234 4.554 4.320 -0.001 0.000 0.209 94 K C 1.104 177.658 176.600 -0.077 0.000 1.032 94 K CA 1.713 57.981 56.287 -0.030 0.000 0.947 94 K CB -0.737 31.760 32.500 -0.005 0.000 0.757 94 K HN 0.564 nan 8.250 nan 0.000 0.444 95 E N 0.732 120.904 120.200 -0.046 0.000 3.499 95 E HA -0.356 3.994 4.350 -0.001 0.000 0.467 95 E C 1.299 177.856 176.600 -0.073 0.000 1.639 95 E CA 2.321 58.697 56.400 -0.039 0.000 1.244 95 E CB -1.631 28.062 29.700 -0.012 0.000 1.281 95 E HN 0.567 nan 8.360 nan 0.000 0.415 96 D N 0.163 120.537 120.400 -0.043 0.000 2.170 96 D HA -0.244 4.396 4.640 -0.001 0.000 0.193 96 D C 1.681 177.772 176.300 -0.348 0.000 1.004 96 D CA 2.153 56.139 54.000 -0.024 0.000 0.860 96 D CB -0.247 40.655 40.800 0.171 0.000 0.931 96 D HN 0.435 nan 8.370 nan 0.000 0.448 97 A N 1.439 123.819 122.820 -0.732 0.000 1.902 97 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 97 A C 2.014 179.321 177.584 -0.461 0.000 1.181 97 A CA 1.399 52.569 52.037 -1.446 0.000 0.623 97 A CB -0.368 18.009 19.000 -1.039 0.000 0.818 97 A HN 0.128 nan 8.150 nan 0.000 0.443 98 N N 0.189 118.772 118.700 -0.194 0.000 2.142 98 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 98 N C 1.911 177.400 175.510 -0.035 0.000 1.023 98 N CA 1.954 54.975 53.050 -0.049 0.000 0.852 98 N CB -0.722 37.744 38.487 -0.035 0.000 0.998 98 N HN 0.526 nan 8.380 nan 0.000 0.424 99 V N -1.171 118.718 119.914 -0.042 0.000 2.515 99 V HA -0.090 4.029 4.120 -0.001 0.000 0.250 99 V C 1.988 178.083 176.094 0.003 0.000 1.058 99 V CA 1.186 63.473 62.300 -0.021 0.000 1.064 99 V CB -0.971 30.847 31.823 -0.009 0.000 0.675 99 V HN 0.070 nan 8.190 nan 0.000 0.461 100 F N 2.013 121.907 119.950 -0.095 0.000 2.098 100 F HA 0.153 4.680 4.527 -0.001 0.000 0.294 100 F C 2.549 178.308 175.800 -0.069 0.000 1.107 100 F CA 1.882 59.868 58.000 -0.023 0.000 1.234 100 F CB -0.668 38.431 39.000 0.164 0.000 1.002 100 F HN 0.215 nan 8.300 nan 0.000 0.472 101 A N -0.933 122.000 122.820 0.189 0.000 1.940 101 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 101 A C 2.334 179.832 177.584 -0.143 0.000 1.176 101 A CA 2.063 54.148 52.037 0.081 0.000 0.631 101 A CB -1.435 17.720 19.000 0.258 0.000 0.814 101 A HN 0.462 nan 8.150 nan 0.000 0.446 102 S N -0.715 114.921 115.700 -0.106 0.000 2.368 102 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 102 S C 2.169 176.657 174.600 -0.185 0.000 1.030 102 S CA 1.513 59.639 58.200 -0.124 0.000 0.999 102 S CB -0.426 62.721 63.200 -0.088 0.000 0.844 102 S HN 0.816 nan 8.310 nan 0.000 0.459 103 A N 0.883 123.549 122.820 -0.256 0.000 1.930 103 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 103 A C 2.099 179.425 177.584 -0.430 0.000 1.175 103 A CA 1.748 53.612 52.037 -0.289 0.000 0.627 103 A CB -0.654 18.157 19.000 -0.315 0.000 0.815 103 A HN 0.591 nan 8.150 nan 0.000 0.443 104 M N -0.567 118.652 119.600 -0.634 0.000 2.086 104 M HA -0.102 4.378 4.480 -0.001 0.000 0.261 104 M C 2.157 178.135 176.300 -0.538 0.000 1.067 104 M CA 2.216 57.073 55.300 -0.740 0.000 1.116 104 M CB -0.541 31.394 32.600 -1.109 0.000 1.348 104 M HN 0.491 nan 8.290 nan 0.000 0.407 105 M N -1.363 118.006 119.600 -0.385 0.000 2.108 105 M HA -0.272 4.207 4.480 -0.001 0.000 0.261 105 M C 2.236 178.389 176.300 -0.244 0.000 1.066 105 M CA 2.365 57.513 55.300 -0.253 0.000 1.107 105 M CB -0.492 32.017 32.600 -0.152 0.000 1.356 105 M HN 0.574 nan 8.290 nan 0.000 0.406 106 H N 0.085 118.962 119.070 -0.321 0.000 2.321 106 H HA -0.038 4.518 4.556 -0.001 0.000 0.300 106 H C 1.770 176.818 175.328 -0.466 0.000 1.087 106 H CA 2.433 58.296 56.048 -0.308 0.000 1.319 106 H CB -0.306 29.306 29.762 -0.250 0.000 1.379 106 H HN 0.440 nan 8.280 nan 0.000 0.501 107 A N 0.738 123.037 122.820 -0.868 0.000 1.908 107 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 107 A C 2.575 179.542 177.584 -1.028 0.000 1.181 107 A CA 1.690 52.800 52.037 -1.544 0.000 0.627 107 A CB -0.929 17.133 19.000 -1.564 0.000 0.818 107 A HN 0.494 nan 8.150 nan 0.000 0.445 108 L N -0.831 120.016 121.223 -0.628 0.000 2.093 108 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 108 L C 2.634 179.324 176.870 -0.299 0.000 1.085 108 L CA 1.574 56.182 54.840 -0.386 0.000 0.755 108 L CB -0.505 41.385 42.059 -0.282 0.000 0.904 108 L HN 0.648 nan 8.230 nan 0.000 0.435 109 E N 0.483 120.495 120.200 -0.313 0.000 2.058 109 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 109 E C 2.165 178.629 176.600 -0.228 0.000 0.997 109 E CA 1.814 58.078 56.400 -0.226 0.000 0.801 109 E CB 0.073 29.660 29.700 -0.189 0.000 0.746 109 E HN 0.266 nan 8.360 nan 0.000 0.450 110 V N 1.211 120.912 119.914 -0.356 0.000 2.307 110 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 110 V C 2.499 178.534 176.094 -0.099 0.000 1.045 110 V CA 1.557 63.720 62.300 -0.229 0.000 1.024 110 V CB -0.422 31.245 31.823 -0.260 0.000 0.651 110 V HN 0.325 nan 8.190 nan 0.000 0.449 111 L N 0.157 121.305 121.223 -0.125 0.000 2.201 111 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 111 L C 1.900 178.746 176.870 -0.040 0.000 1.105 111 L CA 1.211 56.032 54.840 -0.032 0.000 0.775 111 L CB -0.468 41.568 42.059 -0.038 0.000 0.913 111 L HN 0.385 nan 8.230 nan 0.000 0.440 112 N N -0.573 118.084 118.700 -0.072 0.000 2.270 112 N HA 0.038 4.777 4.740 -0.001 0.000 0.198 112 N C 0.499 175.986 175.510 -0.039 0.000 1.117 112 N CA 0.206 53.225 53.050 -0.052 0.000 0.845 112 N CB 0.514 38.962 38.487 -0.064 0.000 0.980 112 N HN 0.325 nan 8.380 nan 0.000 0.486 113 S N 0.000 115.678 115.700 -0.037 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 113 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 113 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517