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 1dlf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScATSGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IANNHATYYA ESVKGRFTIS RDDSKRRVYL QLRAEDTGIY YcTGIYYHYP DATA SEQUENCE WFAYWGQGTL VTVS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.483 176.600 -0.195 0.000 1.382 1 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 1 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 2 V N 4.338 124.066 119.914 -0.309 0.000 2.479 2 V HA 0.181 4.312 4.120 0.017 0.000 0.281 2 V C -0.053 175.977 176.094 -0.107 0.000 1.031 2 V CA 0.510 62.654 62.300 -0.261 0.000 1.038 2 V CB 0.597 32.017 31.823 -0.671 0.000 0.981 2 V HN 0.500 nan 8.190 nan 0.000 0.478 3 K N 5.690 126.074 120.400 -0.028 0.000 2.397 3 K HA 0.775 5.106 4.320 0.017 0.000 0.253 3 K C -1.548 175.080 176.600 0.048 0.000 0.932 3 K CA -0.630 55.663 56.287 0.011 0.000 0.795 3 K CB 2.140 34.626 32.500 -0.023 0.000 1.159 3 K HN 0.392 nan 8.250 nan 0.000 0.424 4 L N 1.577 122.849 121.223 0.081 0.000 2.408 4 L HA 0.495 4.846 4.340 0.017 0.000 0.268 4 L C -0.819 176.094 176.870 0.072 0.000 0.986 4 L CA -0.479 54.407 54.840 0.075 0.000 0.820 4 L CB 2.185 44.304 42.059 0.101 0.000 1.303 4 L HN 0.628 nan 8.230 nan 0.000 0.411 5 E N 1.677 121.904 120.200 0.044 0.000 2.274 5 E HA 0.435 4.796 4.350 0.017 0.000 0.269 5 E C -1.383 175.259 176.600 0.070 0.000 0.891 5 E CA -0.622 55.815 56.400 0.062 0.000 0.784 5 E CB 1.575 31.301 29.700 0.044 0.000 1.225 5 E HN 0.582 nan 8.360 nan 0.000 0.412 6 E N 1.211 121.479 120.200 0.113 0.000 2.319 6 E HA 0.450 4.811 4.350 0.017 0.000 0.268 6 E C -0.763 175.919 176.600 0.138 0.000 1.050 6 E CA -0.216 56.293 56.400 0.181 0.000 0.878 6 E CB 1.582 31.439 29.700 0.262 0.000 1.066 6 E HN 0.457 nan 8.360 nan 0.000 0.406 7 S N -0.372 115.414 115.700 0.143 0.000 2.607 7 S HA 0.750 5.230 4.470 0.017 0.000 0.273 7 S C 0.538 175.166 174.600 0.048 0.000 1.148 7 S CA -0.419 57.828 58.200 0.079 0.000 0.833 7 S CB 1.704 64.940 63.200 0.060 0.000 1.130 7 S HN 0.936 nan 8.310 nan 0.000 0.470 8 G N -0.286 108.517 108.800 0.005 0.000 2.201 8 G HA2 0.055 4.026 3.960 0.017 0.000 0.212 8 G HA3 0.055 4.026 3.960 0.017 0.000 0.212 8 G C 0.626 175.474 174.900 -0.086 0.000 0.994 8 G CA 0.014 45.088 45.100 -0.042 0.000 0.644 8 G HN 1.524 nan 8.290 nan 0.000 0.508 9 G N -0.120 108.638 108.800 -0.070 0.000 2.636 9 G HA2 0.719 4.690 3.960 0.017 0.000 0.246 9 G HA3 0.719 4.690 3.960 0.017 0.000 0.246 9 G C 0.561 175.421 174.900 -0.068 0.000 1.216 9 G CA 0.879 45.924 45.100 -0.092 0.000 0.854 9 G HN 1.678 nan 8.290 nan 0.000 0.572 10 G N -1.031 107.725 108.800 -0.073 0.000 2.317 10 G HA2 0.463 4.433 3.960 0.017 0.000 0.293 10 G HA3 0.463 4.433 3.960 0.017 0.000 0.293 10 G C -1.630 173.242 174.900 -0.047 0.000 1.287 10 G CA -0.807 44.264 45.100 -0.049 0.000 0.850 10 G HN 1.044 nan 8.290 nan 0.000 0.515 11 L N 0.717 121.920 121.223 -0.033 0.000 2.360 11 L HA 0.748 5.098 4.340 0.017 0.000 0.276 11 L C 0.119 176.967 176.870 -0.037 0.000 1.121 11 L CA -0.299 54.525 54.840 -0.027 0.000 0.845 11 L CB 0.938 42.987 42.059 -0.017 0.000 1.143 11 L HN 0.865 nan 8.230 nan 0.000 0.452 12 V N 4.876 124.768 119.914 -0.037 0.000 3.007 12 V HA 0.494 4.625 4.120 0.017 0.000 0.311 12 V C -0.731 175.346 176.094 -0.028 0.000 1.120 12 V CA -0.732 61.542 62.300 -0.043 0.000 0.980 12 V CB 2.352 34.134 31.823 -0.068 0.000 1.033 12 V HN 0.829 nan 8.190 nan 0.000 0.429 13 Q N 5.033 124.817 119.800 -0.027 0.000 2.288 13 Q HA 0.461 4.811 4.340 0.017 0.000 0.254 13 Q C -2.503 173.488 176.000 -0.015 0.000 0.932 13 Q CA -1.671 54.121 55.803 -0.018 0.000 0.902 13 Q CB 1.219 29.946 28.738 -0.018 0.000 1.203 13 Q HN 0.529 nan 8.270 nan 0.000 0.415 14 P HA -0.020 nan 4.420 nan 0.000 0.263 14 P C 0.442 177.740 177.300 -0.005 0.000 1.175 14 P CA 1.321 64.421 63.100 -0.000 0.000 0.761 14 P CB 0.468 32.170 31.700 0.003 0.000 0.794 15 G N 1.406 110.205 108.800 -0.002 0.000 2.267 15 G HA2 -0.198 3.772 3.960 0.017 0.000 0.257 15 G HA3 -0.198 3.772 3.960 0.017 0.000 0.257 15 G C 0.679 175.569 174.900 -0.016 0.000 0.998 15 G CA 0.082 45.178 45.100 -0.007 0.000 0.620 15 G HN 0.907 nan 8.290 nan 0.000 0.529 16 G N -0.490 108.295 108.800 -0.024 0.000 2.553 16 G HA2 0.577 4.548 3.960 0.017 0.000 0.278 16 G HA3 0.577 4.548 3.960 0.017 0.000 0.278 16 G C -0.033 174.831 174.900 -0.059 0.000 1.349 16 G CA 0.799 45.875 45.100 -0.041 0.000 1.037 16 G HN 1.023 nan 8.290 nan 0.000 0.508 17 S N -0.989 114.661 115.700 -0.083 0.000 2.569 17 S HA 0.708 5.188 4.470 0.017 0.000 0.280 17 S C -0.641 173.867 174.600 -0.153 0.000 1.111 17 S CA -0.466 57.661 58.200 -0.120 0.000 0.887 17 S CB 1.758 64.896 63.200 -0.103 0.000 1.095 17 S HN 0.724 nan 8.310 nan 0.000 0.476 18 M N 2.524 121.992 119.600 -0.220 0.000 2.365 18 M HA 0.436 4.926 4.480 0.017 0.000 0.288 18 M C -2.198 173.916 176.300 -0.309 0.000 1.152 18 M CA -0.416 54.738 55.300 -0.242 0.000 0.948 18 M CB 1.703 34.145 32.600 -0.264 0.000 1.729 18 M HN 0.575 nan 8.290 nan 0.000 0.487 19 K N 5.033 125.288 120.400 -0.241 0.000 2.274 19 K HA 0.690 5.020 4.320 0.017 0.000 0.262 19 K C -1.783 174.690 176.600 -0.212 0.000 0.961 19 K CA -0.551 55.596 56.287 -0.234 0.000 0.833 19 K CB 1.149 33.561 32.500 -0.147 0.000 1.102 19 K HN 0.756 nan 8.250 nan 0.000 0.436 20 L N 2.344 123.384 121.223 -0.305 0.000 2.334 20 L HA 0.472 4.823 4.340 0.017 0.000 0.275 20 L C -0.202 176.671 176.870 0.006 0.000 1.036 20 L CA -0.809 53.879 54.840 -0.254 0.000 0.807 20 L CB 1.945 43.625 42.059 -0.631 0.000 1.231 20 L HN 0.619 nan 8.230 nan 0.000 0.438 21 S N 0.356 116.161 115.700 0.175 0.000 2.600 21 S HA 0.577 5.057 4.470 0.017 0.000 0.300 21 S C -1.208 173.552 174.600 0.267 0.000 1.087 21 S CA -0.597 57.744 58.200 0.235 0.000 0.965 21 S CB 2.222 65.546 63.200 0.208 0.000 1.089 21 S HN 0.714 nan 8.310 nan 0.000 0.496 22 c N 2.472 121.112 118.600 0.067 0.000 2.505 22 c HA 0.791 5.372 4.570 0.017 0.000 0.342 22 c C -0.158 173.869 174.090 -0.106 0.000 1.121 22 c CA -0.401 55.931 56.329 0.005 0.000 1.306 22 c CB -0.789 41.655 42.510 -0.109 0.000 1.897 22 c HN 0.989 nan 8.230 nan 0.000 0.446 23 A N 4.770 127.548 122.820 -0.069 0.000 2.301 23 A HA 0.829 5.159 4.320 0.017 0.000 0.298 23 A C 0.340 177.866 177.584 -0.096 0.000 1.185 23 A CA 0.182 52.154 52.037 -0.108 0.000 0.830 23 A CB 0.630 19.587 19.000 -0.071 0.000 1.112 23 A HN 1.383 nan 8.150 nan 0.000 0.508 24 T N -0.539 113.917 114.554 -0.165 0.000 2.916 24 T HA 0.857 5.218 4.350 0.017 0.000 0.292 24 T C -0.321 174.205 174.700 -0.290 0.000 1.055 24 T CA 0.057 62.067 62.100 -0.149 0.000 1.009 24 T CB 1.578 70.433 68.868 -0.020 0.000 1.118 24 T HN 1.875 nan 8.240 nan 0.000 0.497 25 S N -0.655 114.866 115.700 -0.298 0.000 2.587 25 S HA 0.728 5.208 4.470 0.017 0.000 0.269 25 S C 0.602 175.008 174.600 -0.325 0.000 1.154 25 S CA -0.143 57.841 58.200 -0.360 0.000 0.824 25 S CB 0.939 64.010 63.200 -0.214 0.000 1.118 25 S HN 2.518 nan 8.310 nan 0.000 0.462 26 G N 0.047 108.670 108.800 -0.295 0.000 2.159 26 G HA2 -0.012 3.958 3.960 0.017 0.000 0.227 26 G HA3 -0.012 3.958 3.960 0.017 0.000 0.227 26 G C -0.258 174.609 174.900 -0.055 0.000 0.986 26 G CA 0.410 45.411 45.100 -0.164 0.000 0.651 26 G HN 1.971 nan 8.290 nan 0.000 0.523 27 F N -2.098 117.768 119.950 -0.140 0.000 2.711 27 F HA 0.756 5.293 4.527 0.017 0.000 0.313 27 F C -0.054 175.756 175.800 0.016 0.000 1.141 27 F CA -0.999 56.960 58.000 -0.068 0.000 0.941 27 F CB 0.588 39.517 39.000 -0.120 0.000 1.349 27 F HN -0.039 nan 8.300 nan 0.000 0.464 28 T N 2.823 117.559 114.554 0.303 0.000 2.978 28 T HA 0.084 4.444 4.350 0.017 0.000 0.278 28 T C 0.575 175.465 174.700 0.316 0.000 0.945 28 T CA 0.140 62.366 62.100 0.211 0.000 1.070 28 T CB -0.562 68.417 68.868 0.186 0.000 0.948 28 T HN 0.586 nan 8.240 nan 0.000 0.617 29 F N 2.876 122.829 119.950 0.004 0.000 2.216 29 F HA -0.144 4.394 4.527 0.018 0.000 0.300 29 F C 2.380 178.289 175.800 0.183 0.000 1.085 29 F CA 1.278 59.330 58.000 0.086 0.000 1.326 29 F CB -0.078 38.837 39.000 -0.141 0.000 1.027 29 F HN 0.464 nan 8.300 nan 0.000 0.497 30 S N -0.121 115.739 115.700 0.266 0.000 2.400 30 S HA -0.195 4.285 4.470 0.017 0.000 0.232 30 S C 1.419 176.109 174.600 0.150 0.000 1.025 30 S CA 1.506 59.828 58.200 0.204 0.000 0.993 30 S CB -0.334 62.967 63.200 0.170 0.000 0.808 30 S HN 0.470 nan 8.310 nan 0.000 0.478 31 D N 1.350 121.847 120.400 0.161 0.000 2.305 31 D HA 0.237 4.888 4.640 0.017 0.000 0.206 31 D C 0.779 177.215 176.300 0.228 0.000 0.974 31 D CA 0.250 54.355 54.000 0.175 0.000 0.871 31 D CB -0.198 40.692 40.800 0.150 0.000 0.947 31 D HN 0.340 nan 8.370 nan 0.000 0.516 32 A N 0.855 123.786 122.820 0.186 0.000 2.477 32 A HA 0.165 4.495 4.320 0.017 0.000 0.246 32 A C -0.552 177.221 177.584 0.315 0.000 1.078 32 A CA -0.094 52.075 52.037 0.220 0.000 0.770 32 A CB 0.077 19.207 19.000 0.217 0.000 1.011 32 A HN 0.034 nan 8.150 nan 0.000 0.494 33 W N 2.551 123.855 121.300 0.006 0.000 2.331 33 W HA 0.522 5.192 4.660 0.017 0.000 0.306 33 W C -0.076 176.460 176.519 0.028 0.000 1.162 33 W CA -0.744 56.616 57.345 0.026 0.000 1.232 33 W CB 0.616 30.107 29.460 0.053 0.000 1.235 33 W HN 0.394 nan 8.180 nan 0.000 0.479 34 M N 2.908 122.615 119.600 0.178 0.000 2.537 34 M HA 0.376 4.867 4.480 0.017 0.000 0.324 34 M C -0.788 175.552 176.300 0.067 0.000 1.187 34 M CA -0.767 54.583 55.300 0.083 0.000 0.993 34 M CB 1.682 34.291 32.600 0.015 0.000 1.666 34 M HN 0.349 nan 8.290 nan 0.000 0.461 35 D N 0.048 120.377 120.400 -0.118 0.000 2.661 35 D HA 0.550 5.200 4.640 0.017 0.000 0.228 35 D C -1.687 174.353 176.300 -0.432 0.000 1.183 35 D CA -0.137 53.787 54.000 -0.127 0.000 0.844 35 D CB 1.650 42.327 40.800 -0.205 0.000 1.555 35 D HN 0.393 nan 8.370 nan 0.000 0.453 36 W N 1.172 122.405 121.300 -0.111 0.000 2.529 36 W HA 0.661 5.330 4.660 0.016 0.000 0.321 36 W C -0.914 175.488 176.519 -0.196 0.000 1.047 36 W CA -0.622 56.658 57.345 -0.109 0.000 1.216 36 W CB 1.520 30.991 29.460 0.018 0.000 1.357 36 W HN 0.020 nan 8.180 nan 0.000 0.489 37 V N 4.288 124.219 119.914 0.029 0.000 2.735 37 V HA 0.602 4.733 4.120 0.017 0.000 0.310 37 V C -0.174 175.995 176.094 0.124 0.000 1.061 37 V CA -1.354 60.958 62.300 0.019 0.000 0.913 37 V CB 1.796 33.522 31.823 -0.162 0.000 1.005 37 V HN 0.577 nan 8.190 nan 0.000 0.428 38 R N 2.911 123.408 120.500 -0.006 0.000 2.778 38 R HA 0.730 5.080 4.340 0.017 0.000 0.277 38 R C -0.829 175.509 176.300 0.064 0.000 0.977 38 R CA -0.915 55.074 56.100 -0.184 0.000 0.950 38 R CB 2.098 31.925 30.300 -0.789 0.000 1.165 38 R HN 0.635 nan 8.270 nan 0.000 0.474 39 Q N 2.135 121.999 119.800 0.106 0.000 2.509 39 Q HA 0.182 4.533 4.340 0.017 0.000 0.236 39 Q C -0.977 175.059 176.000 0.060 0.000 1.073 39 Q CA -0.418 55.483 55.803 0.164 0.000 0.867 39 Q CB 1.219 30.140 28.738 0.307 0.000 1.181 39 Q HN 0.757 nan 8.270 nan 0.000 0.526 40 S N 2.823 118.544 115.700 0.035 0.000 2.586 40 S HA 0.451 4.932 4.470 0.017 0.000 0.274 40 S C -1.753 172.876 174.600 0.049 0.000 1.281 40 S CA -1.224 56.995 58.200 0.032 0.000 1.035 40 S CB 1.039 64.252 63.200 0.022 0.000 0.962 40 S HN 0.536 nan 8.310 nan 0.000 0.512 41 P HA 0.094 nan 4.420 nan 0.000 0.237 41 P C 0.384 177.707 177.300 0.039 0.000 1.178 41 P CA 0.688 63.816 63.100 0.046 0.000 0.766 41 P CB 0.173 31.900 31.700 0.044 0.000 0.876 42 E N -0.396 119.827 120.200 0.038 0.000 2.201 42 E HA 0.035 4.395 4.350 0.017 0.000 0.193 42 E C 1.822 178.442 176.600 0.034 0.000 0.957 42 E CA 0.820 57.239 56.400 0.033 0.000 0.858 42 E CB 0.040 29.758 29.700 0.030 0.000 0.816 42 E HN -0.023 nan 8.360 nan 0.000 0.475 43 K N -0.716 119.707 120.400 0.038 0.000 2.391 43 K HA 0.307 4.637 4.320 0.017 0.000 0.197 43 K C 0.813 177.445 176.600 0.054 0.000 1.087 43 K CA 0.683 56.996 56.287 0.043 0.000 1.012 43 K CB 1.264 33.789 32.500 0.042 0.000 0.925 43 K HN 0.211 nan 8.250 nan 0.000 0.547 44 G N 1.699 110.534 108.800 0.059 0.000 2.512 44 G HA2 -0.286 3.684 3.960 0.017 0.000 0.240 44 G HA3 -0.286 3.684 3.960 0.017 0.000 0.240 44 G C -0.559 174.402 174.900 0.102 0.000 1.246 44 G CA -0.483 44.662 45.100 0.075 0.000 0.919 44 G HN 0.128 nan 8.290 nan 0.000 0.577 45 L N 2.004 123.306 121.223 0.131 0.000 2.361 45 L HA 0.508 4.858 4.340 0.017 0.000 0.278 45 L C 0.663 177.644 176.870 0.185 0.000 1.113 45 L CA 0.300 55.256 54.840 0.194 0.000 0.849 45 L CB 0.506 42.708 42.059 0.238 0.000 1.155 45 L HN 0.784 nan 8.230 nan 0.000 0.452 46 E N 2.850 123.158 120.200 0.179 0.000 2.321 46 E HA 0.180 4.540 4.350 0.017 0.000 0.278 46 E C -1.409 175.313 176.600 0.202 0.000 0.902 46 E CA -1.008 55.502 56.400 0.184 0.000 0.758 46 E CB 1.046 30.815 29.700 0.114 0.000 1.213 46 E HN 0.428 nan 8.360 nan 0.000 0.426 47 W N 4.257 125.623 121.300 0.110 0.000 2.210 47 W HA 0.239 4.907 4.660 0.012 0.000 0.330 47 W C -0.458 176.101 176.519 0.067 0.000 1.334 47 W CA 0.167 57.579 57.345 0.113 0.000 1.227 47 W CB 1.038 30.593 29.460 0.158 0.000 1.178 47 W HN 0.446 nan 8.180 nan 0.000 0.560 48 V N 4.466 123.837 119.914 -0.905 0.000 2.911 48 V HA 0.464 4.594 4.120 0.017 0.000 0.237 48 V C 0.664 176.019 176.094 -1.233 0.000 1.156 48 V CA 0.793 62.628 62.300 -0.774 0.000 1.180 48 V CB -0.507 31.228 31.823 -0.146 0.000 0.932 48 V HN 0.734 nan 8.190 nan 0.000 0.483 49 A N -0.122 122.016 122.820 -1.136 0.000 2.589 49 A HA 0.760 5.090 4.320 0.017 0.000 0.296 49 A C -1.211 176.406 177.584 0.055 0.000 1.062 49 A CA -0.375 51.324 52.037 -0.563 0.000 0.686 49 A CB 1.985 20.936 19.000 -0.081 0.000 1.282 49 A HN 0.223 nan 8.150 nan 0.000 0.404 50 E N 0.994 121.370 120.200 0.294 0.000 2.272 50 E HA 0.716 5.077 4.350 0.017 0.000 0.269 50 E C -1.481 175.204 176.600 0.142 0.000 0.877 50 E CA -0.483 56.158 56.400 0.402 0.000 0.755 50 E CB 1.883 31.970 29.700 0.646 0.000 1.192 50 E HN 0.720 nan 8.360 nan 0.000 0.422 51 I N 2.512 123.138 120.570 0.092 0.000 3.170 51 I HA 0.541 4.721 4.170 0.017 0.000 0.312 51 I C 0.937 176.965 176.117 -0.149 0.000 1.085 51 I CA -0.006 61.284 61.300 -0.016 0.000 0.999 51 I CB 1.665 39.685 38.000 0.034 0.000 1.233 51 I HN 0.841 nan 8.210 nan 0.000 0.467 52 A N 2.847 125.628 122.820 -0.066 0.000 3.601 52 A HA -0.318 4.013 4.320 0.017 0.000 0.266 52 A C 0.934 178.515 177.584 -0.006 0.000 1.042 52 A CA 2.501 54.530 52.037 -0.014 0.000 1.084 52 A CB -1.670 17.357 19.000 0.044 0.000 0.743 52 A HN 0.813 nan 8.150 nan 0.000 0.425 53 N N -0.387 118.296 118.700 -0.028 0.000 2.453 53 N HA 0.124 4.874 4.740 0.017 0.000 0.270 53 N C 0.361 175.814 175.510 -0.095 0.000 1.195 53 N CA 0.565 53.585 53.050 -0.049 0.000 0.902 53 N CB -0.148 38.298 38.487 -0.069 0.000 1.186 53 N HN 0.733 nan 8.380 nan 0.000 0.510 54 N N 0.996 119.637 118.700 -0.098 0.000 2.782 54 N HA -0.230 4.520 4.740 0.017 0.000 0.251 54 N C -0.828 174.675 175.510 -0.012 0.000 1.101 54 N CA 0.400 53.406 53.050 -0.074 0.000 0.764 54 N CB -1.287 37.182 38.487 -0.030 0.000 1.122 54 N HN 0.573 nan 8.380 nan 0.000 0.561 55 H N -2.380 116.655 119.070 -0.058 0.000 2.731 55 H HA -0.200 4.366 4.556 0.016 0.000 0.305 55 H C 0.680 175.964 175.328 -0.074 0.000 1.132 55 H CA 0.279 56.292 56.048 -0.058 0.000 1.148 55 H CB -1.271 28.496 29.762 0.010 0.000 1.379 55 H HN 0.530 nan 8.280 nan 0.000 0.398 56 A N 1.405 124.210 122.820 -0.025 0.000 2.498 56 A HA 0.385 4.716 4.320 0.017 0.000 0.239 56 A C 1.001 178.557 177.584 -0.045 0.000 1.068 56 A CA 0.546 52.562 52.037 -0.035 0.000 0.766 56 A CB 0.269 19.216 19.000 -0.088 0.000 1.003 56 A HN 0.448 nan 8.150 nan 0.000 0.497 57 T N -0.706 113.860 114.554 0.020 0.000 2.888 57 T HA 0.613 4.974 4.350 0.017 0.000 0.284 57 T C -0.980 173.734 174.700 0.023 0.000 1.017 57 T CA -0.501 61.586 62.100 -0.021 0.000 1.022 57 T CB 1.335 70.213 68.868 0.016 0.000 1.013 57 T HN 0.933 nan 8.240 nan 0.000 0.465 58 Y N 1.663 121.776 120.300 -0.312 0.000 2.441 58 Y HA 0.602 5.160 4.550 0.014 0.000 0.334 58 Y C -2.461 173.351 175.900 -0.147 0.000 1.061 58 Y CA -2.386 55.689 58.100 -0.042 0.000 1.032 58 Y CB 1.355 39.912 38.460 0.161 0.000 1.266 58 Y HN 0.820 nan 8.280 nan 0.000 0.441 59 Y N 3.309 123.703 120.300 0.157 0.000 2.512 59 Y HA 0.767 5.325 4.550 0.014 0.000 0.348 59 Y C 0.217 175.971 175.900 -0.244 0.000 0.990 59 Y CA -1.026 56.963 58.100 -0.185 0.000 1.033 59 Y CB 1.883 40.302 38.460 -0.068 0.000 1.259 59 Y HN 0.841 nan 8.280 nan 0.000 0.461 60 A N 1.879 124.473 122.820 -0.377 0.000 2.531 60 A HA 0.032 4.363 4.320 0.017 0.000 0.236 60 A C 1.595 179.171 177.584 -0.013 0.000 1.062 60 A CA -0.054 51.922 52.037 -0.102 0.000 0.760 60 A CB 0.278 19.151 19.000 -0.212 0.000 0.995 60 A HN 0.930 nan 8.150 nan 0.000 0.501 61 E N 1.904 122.137 120.200 0.055 0.000 2.130 61 E HA -0.220 4.140 4.350 0.017 0.000 0.196 61 E C 1.944 178.519 176.600 -0.041 0.000 0.998 61 E CA 1.995 58.416 56.400 0.034 0.000 0.806 61 E CB -0.142 29.592 29.700 0.056 0.000 0.738 61 E HN 0.863 nan 8.360 nan 0.000 0.459 62 S N -0.259 115.396 115.700 -0.075 0.000 2.481 62 S HA -0.087 4.394 4.470 0.017 0.000 0.231 62 S C 1.962 176.417 174.600 -0.243 0.000 0.996 62 S CA 1.088 59.214 58.200 -0.123 0.000 0.942 62 S CB -0.075 63.065 63.200 -0.101 0.000 0.768 62 S HN 0.233 nan 8.310 nan 0.000 0.520 63 V N -2.502 117.210 119.914 -0.336 0.000 3.556 63 V HA 0.423 4.554 4.120 0.017 0.000 0.287 63 V C 0.493 176.329 176.094 -0.431 0.000 1.422 63 V CA -0.493 61.438 62.300 -0.614 0.000 1.038 63 V CB -0.651 30.509 31.823 -1.105 0.000 0.850 63 V HN 0.301 nan 8.190 nan 0.000 0.437 64 K N 1.476 121.726 120.400 -0.250 0.000 2.472 64 K HA 0.371 4.702 4.320 0.017 0.000 0.280 64 K C 1.310 177.781 176.600 -0.214 0.000 1.028 64 K CA 1.266 57.418 56.287 -0.225 0.000 1.045 64 K CB 0.090 32.568 32.500 -0.036 0.000 0.902 64 K HN 0.815 nan 8.250 nan 0.000 0.478 65 G N 4.164 112.798 108.800 -0.277 0.000 2.241 65 G HA2 -0.290 3.680 3.960 0.017 0.000 0.244 65 G HA3 -0.290 3.680 3.960 0.017 0.000 0.244 65 G C 0.907 175.731 174.900 -0.127 0.000 0.998 65 G CA 0.349 45.349 45.100 -0.167 0.000 0.621 65 G HN 0.711 nan 8.290 nan 0.000 0.519 66 R N -1.196 119.229 120.500 -0.124 0.000 2.221 66 R HA 0.391 4.742 4.340 0.017 0.000 0.195 66 R C 0.162 176.597 176.300 0.226 0.000 0.956 66 R CA 0.241 56.359 56.100 0.030 0.000 1.064 66 R CB 0.343 30.672 30.300 0.048 0.000 1.049 66 R HN 0.260 nan 8.270 nan 0.000 0.534 67 F N 0.791 120.590 119.950 -0.251 0.000 2.458 67 F HA 0.393 4.932 4.527 0.020 0.000 0.330 67 F C 0.186 175.824 175.800 -0.270 0.000 1.082 67 F CA -1.054 56.819 58.000 -0.212 0.000 0.995 67 F CB 2.010 40.935 39.000 -0.125 0.000 1.170 67 F HN -0.310 nan 8.300 nan 0.000 0.478 68 T N 4.438 119.046 114.554 0.090 0.000 2.840 68 T HA 0.477 4.837 4.350 0.017 0.000 0.287 68 T C -0.576 174.273 174.700 0.249 0.000 0.991 68 T CA -0.391 61.815 62.100 0.178 0.000 0.964 68 T CB 1.289 70.199 68.868 0.070 0.000 0.954 68 T HN 0.493 nan 8.240 nan 0.000 0.438 69 I N 2.655 123.476 120.570 0.418 0.000 2.385 69 I HA 0.657 4.837 4.170 0.017 0.000 0.294 69 I C -0.399 175.863 176.117 0.242 0.000 0.988 69 I CA 0.123 61.599 61.300 0.293 0.000 1.265 69 I CB 0.862 39.023 38.000 0.270 0.000 1.388 69 I HN 0.569 nan 8.210 nan 0.000 0.480 70 S N 6.234 122.096 115.700 0.270 0.000 2.651 70 S HA 0.683 5.163 4.470 0.017 0.000 0.279 70 S C -1.311 173.482 174.600 0.321 0.000 1.148 70 S CA -0.889 57.449 58.200 0.229 0.000 0.837 70 S CB 2.116 65.426 63.200 0.184 0.000 1.138 70 S HN 0.754 nan 8.310 nan 0.000 0.478 71 R N 0.414 121.040 120.500 0.210 0.000 2.698 71 R HA 0.652 5.003 4.340 0.017 0.000 0.275 71 R C -2.221 174.226 176.300 0.244 0.000 1.001 71 R CA -0.808 55.445 56.100 0.257 0.000 0.896 71 R CB 1.524 31.931 30.300 0.178 0.000 1.218 71 R HN 0.500 nan 8.270 nan 0.000 0.462 72 D N 1.394 121.971 120.400 0.295 0.000 2.461 72 D HA 0.150 4.801 4.640 0.017 0.000 0.240 72 D C -0.365 175.990 176.300 0.092 0.000 1.094 72 D CA -0.358 53.756 54.000 0.189 0.000 0.868 72 D CB 1.568 42.498 40.800 0.217 0.000 1.062 72 D HN 0.490 nan 8.370 nan 0.000 0.530 73 D N 1.097 121.619 120.400 0.203 0.000 2.178 73 D HA -0.155 4.495 4.640 0.017 0.000 0.202 73 D C 2.002 178.321 176.300 0.032 0.000 0.974 73 D CA 1.039 55.189 54.000 0.250 0.000 0.841 73 D CB 0.156 41.166 40.800 0.350 0.000 0.953 73 D HN 0.477 nan 8.370 nan 0.000 0.478 74 S N 0.084 115.796 115.700 0.019 0.000 2.428 74 S HA -0.058 4.422 4.470 0.017 0.000 0.230 74 S C 1.680 176.221 174.600 -0.098 0.000 1.014 74 S CA 0.631 58.817 58.200 -0.024 0.000 0.957 74 S CB -0.071 63.132 63.200 0.005 0.000 0.784 74 S HN 0.137 nan 8.310 nan 0.000 0.499 75 K N 0.596 120.917 120.400 -0.131 0.000 2.361 75 K HA 0.239 4.569 4.320 0.017 0.000 0.196 75 K C -0.044 176.320 176.600 -0.393 0.000 1.039 75 K CA -0.031 56.148 56.287 -0.181 0.000 1.001 75 K CB 0.032 32.481 32.500 -0.086 0.000 0.795 75 K HN 0.249 nan 8.250 nan 0.000 0.495 76 R N 1.306 121.395 120.500 -0.685 0.000 3.264 76 R HA -0.188 4.162 4.340 0.017 0.000 0.251 76 R C -0.876 174.648 176.300 -1.293 0.000 0.971 76 R CA 0.550 55.683 56.100 -1.612 0.000 0.658 76 R CB -1.726 27.946 30.300 -1.047 0.000 1.095 76 R HN 0.226 nan 8.270 nan 0.000 0.443 77 R N -0.143 119.870 120.500 -0.811 0.000 2.803 77 R HA 0.681 5.031 4.340 0.017 0.000 0.276 77 R C -0.648 175.492 176.300 -0.266 0.000 0.978 77 R CA -0.933 54.892 56.100 -0.460 0.000 0.939 77 R CB 2.663 32.691 30.300 -0.452 0.000 1.179 77 R HN -0.004 nan 8.270 nan 0.000 0.472 78 V N 2.560 122.313 119.914 -0.269 0.000 2.823 78 V HA 0.623 4.753 4.120 0.017 0.000 0.312 78 V C -1.705 174.287 176.094 -0.170 0.000 1.072 78 V CA -0.599 61.651 62.300 -0.084 0.000 0.937 78 V CB 1.855 33.769 31.823 0.152 0.000 1.013 78 V HN 0.650 nan 8.190 nan 0.000 0.430 79 Y N 4.736 125.290 120.300 0.424 0.000 2.545 79 Y HA 0.765 5.325 4.550 0.016 0.000 0.348 79 Y C -0.642 175.345 175.900 0.145 0.000 1.002 79 Y CA -0.974 57.298 58.100 0.287 0.000 1.039 79 Y CB 2.114 40.634 38.460 0.099 0.000 1.271 79 Y HN 0.542 nan 8.280 nan 0.000 0.467 80 L N 2.651 123.765 121.223 -0.180 0.000 2.415 80 L HA 0.487 4.837 4.340 0.017 0.000 0.268 80 L C -0.900 175.704 176.870 -0.443 0.000 0.984 80 L CA -0.556 53.977 54.840 -0.513 0.000 0.853 80 L CB 1.330 42.588 42.059 -1.334 0.000 1.215 80 L HN 0.687 nan 8.230 nan 0.000 0.419 81 Q N 3.915 123.554 119.800 -0.268 0.000 2.259 81 Q HA 0.825 5.176 4.340 0.017 0.000 0.246 81 Q C -1.722 174.015 176.000 -0.438 0.000 0.920 81 Q CA 0.126 55.754 55.803 -0.293 0.000 0.895 81 Q CB 1.243 29.885 28.738 -0.160 0.000 1.220 81 Q HN 0.714 nan 8.270 nan 0.000 0.439 82 L N 2.595 123.845 121.223 0.045 0.000 2.643 82 L HA 0.533 4.883 4.340 0.017 0.000 0.256 82 L C -0.952 175.950 176.870 0.052 0.000 0.931 82 L CA -0.598 54.286 54.840 0.073 0.000 0.895 82 L CB 2.292 44.361 42.059 0.017 0.000 1.430 82 L HN 0.664 nan 8.230 nan 0.000 0.419 83 R N 0.522 121.064 120.500 0.069 0.000 2.892 83 R HA 0.688 5.038 4.340 0.017 0.000 0.265 83 R C 0.705 177.035 176.300 0.050 0.000 1.025 83 R CA -0.212 55.913 56.100 0.043 0.000 0.982 83 R CB 1.658 31.975 30.300 0.028 0.000 1.185 83 R HN 0.743 nan 8.270 nan 0.000 0.484 84 A N 1.035 123.877 122.820 0.036 0.000 1.948 84 A HA -0.248 4.082 4.320 0.017 0.000 0.220 84 A C 1.888 179.502 177.584 0.051 0.000 1.177 84 A CA 2.027 54.087 52.037 0.038 0.000 0.636 84 A CB -0.638 18.378 19.000 0.027 0.000 0.815 84 A HN 0.926 nan 8.150 nan 0.000 0.449 85 E N 0.071 120.298 120.200 0.044 0.000 2.171 85 E HA -0.279 4.081 4.350 0.017 0.000 0.197 85 E C 0.641 177.289 176.600 0.079 0.000 0.997 85 E CA 1.660 58.087 56.400 0.045 0.000 0.810 85 E CB -0.350 29.362 29.700 0.020 0.000 0.738 85 E HN 0.598 nan 8.360 nan 0.000 0.467 86 D N 0.607 121.080 120.400 0.121 0.000 2.347 86 D HA -0.021 4.630 4.640 0.017 0.000 0.215 86 D C 0.173 176.641 176.300 0.279 0.000 0.976 86 D CA 0.410 54.553 54.000 0.240 0.000 0.884 86 D CB -0.184 40.803 40.800 0.311 0.000 0.915 86 D HN 0.064 nan 8.370 nan 0.000 0.526 87 T N 0.870 115.525 114.554 0.169 0.000 2.908 87 T HA 0.406 4.767 4.350 0.017 0.000 0.301 87 T C 0.665 175.468 174.700 0.172 0.000 1.019 87 T CA 0.551 62.745 62.100 0.155 0.000 1.152 87 T CB 0.968 69.890 68.868 0.090 0.000 0.966 87 T HN 0.294 nan 8.240 nan 0.000 0.540 88 G N 2.092 111.017 108.800 0.209 0.000 2.324 88 G HA2 0.346 4.316 3.960 0.017 0.000 0.293 88 G HA3 0.346 4.316 3.960 0.017 0.000 0.293 88 G C -1.554 173.440 174.900 0.157 0.000 1.297 88 G CA -1.137 44.041 45.100 0.130 0.000 0.853 88 G HN 0.705 nan 8.290 nan 0.000 0.535 89 I N 0.756 121.344 120.570 0.029 0.000 2.325 89 I HA 0.359 4.540 4.170 0.017 0.000 0.291 89 I C -0.794 175.196 176.117 -0.212 0.000 1.019 89 I CA -0.541 60.721 61.300 -0.065 0.000 1.302 89 I CB 0.907 38.802 38.000 -0.175 0.000 1.401 89 I HN 0.334 nan 8.210 nan 0.000 0.485 90 Y N 6.106 126.299 120.300 -0.180 0.000 2.328 90 Y HA 0.440 5.000 4.550 0.016 0.000 0.337 90 Y C -0.570 175.345 175.900 0.024 0.000 1.008 90 Y CA -0.456 57.660 58.100 0.027 0.000 1.129 90 Y CB 0.829 39.353 38.460 0.107 0.000 1.185 90 Y HN 0.334 nan 8.280 nan 0.000 0.476 91 Y N 1.818 122.347 120.300 0.382 0.000 2.377 91 Y HA 0.512 5.072 4.550 0.017 0.000 0.339 91 Y C 0.138 175.920 175.900 -0.196 0.000 1.011 91 Y CA -1.451 56.756 58.100 0.178 0.000 1.093 91 Y CB 1.197 39.785 38.460 0.215 0.000 1.201 91 Y HN 0.675 nan 8.280 nan 0.000 0.455 92 c N 0.627 119.009 118.600 -0.364 0.000 2.365 92 c HA 0.946 5.526 4.570 0.017 0.000 0.351 92 c C 0.251 174.067 174.090 -0.457 0.000 1.240 92 c CA -0.274 55.552 56.329 -0.839 0.000 2.062 92 c CB 0.671 42.510 42.510 -1.119 0.000 2.387 92 c HN 0.991 nan 8.230 nan 0.000 0.537 93 T N 0.607 114.823 114.554 -0.563 0.000 2.637 93 T HA 0.862 5.223 4.350 0.017 0.000 0.303 93 T C -0.198 174.301 174.700 -0.335 0.000 1.288 93 T CA 0.657 62.487 62.100 -0.450 0.000 1.040 93 T CB 1.109 69.362 68.868 -1.025 0.000 1.644 93 T HN 2.386 nan 8.240 nan 0.000 0.480 94 G N 0.225 108.842 108.800 -0.305 0.000 2.344 94 G HA2 0.385 4.356 3.960 0.017 0.000 0.282 94 G HA3 0.385 4.356 3.960 0.017 0.000 0.282 94 G C -2.130 172.511 174.900 -0.433 0.000 1.281 94 G CA -0.458 44.567 45.100 -0.125 0.000 0.877 94 G HN 0.721 nan 8.290 nan 0.000 0.494 95 I N 1.831 122.210 120.570 -0.319 0.000 2.354 95 I HA 0.635 4.816 4.170 0.017 0.000 0.286 95 I C -0.438 175.434 176.117 -0.407 0.000 1.007 95 I CA -0.814 60.244 61.300 -0.404 0.000 1.167 95 I CB -0.347 37.545 38.000 -0.180 0.000 1.320 95 I HN 0.697 nan 8.210 nan 0.000 0.458 96 Y N 4.801 124.999 120.300 -0.170 0.000 2.895 96 Y HA 0.513 5.073 4.550 0.017 0.000 0.339 96 Y C 0.164 176.033 175.900 -0.050 0.000 1.363 96 Y CA -1.577 56.418 58.100 -0.175 0.000 1.085 96 Y CB 0.230 38.370 38.460 -0.533 0.000 1.500 96 Y HN 0.420 nan 8.280 nan 0.000 0.442 97 Y N 0.772 121.145 120.300 0.121 0.000 2.892 97 Y HA -0.401 4.159 4.550 0.017 0.000 0.465 97 Y C 1.094 176.960 175.900 -0.056 0.000 1.195 97 Y CA 1.634 59.732 58.100 -0.004 0.000 2.512 97 Y CB -1.182 37.262 38.460 -0.026 0.000 1.230 97 Y HN 0.933 nan 8.280 nan 0.000 0.633 98 H N -0.883 117.416 119.070 -1.284 0.000 2.551 98 H HA 0.205 4.771 4.556 0.017 0.000 0.271 98 H C -0.971 173.680 175.328 -1.128 0.000 0.984 98 H CA 0.329 55.627 56.048 -1.251 0.000 1.164 98 H CB 0.186 29.006 29.762 -1.570 0.000 1.437 98 H HN 0.185 nan 8.280 nan 0.000 0.550 99 Y N 1.100 121.128 120.300 -0.453 0.000 2.326 99 Y HA 0.242 4.802 4.550 0.017 0.000 0.331 99 Y C -2.218 173.144 175.900 -0.896 0.000 0.962 99 Y CA -3.758 53.761 58.100 -0.969 0.000 1.167 99 Y CB 1.362 38.955 38.460 -1.447 0.000 1.148 99 Y HN 0.003 nan 8.280 nan 0.000 0.463 100 P HA 0.063 nan 4.420 nan 0.000 0.226 100 P C -1.106 176.180 177.300 -0.023 0.000 1.758 100 P CA 0.357 63.327 63.100 -0.217 0.000 0.896 100 P CB -0.619 31.018 31.700 -0.105 0.000 1.784 101 W N -1.386 119.839 121.300 -0.124 0.000 2.940 101 W HA 0.524 5.194 4.660 0.016 0.000 0.394 101 W C -1.313 175.176 176.519 -0.051 0.000 1.155 101 W CA -1.239 55.975 57.345 -0.219 0.000 1.165 101 W CB -0.135 29.193 29.460 -0.220 0.000 1.492 101 W HN -0.334 nan 8.180 nan 0.000 0.593 102 F N 2.515 122.579 119.950 0.188 0.000 2.679 102 F HA 0.453 4.990 4.527 0.016 0.000 0.351 102 F C 1.222 177.186 175.800 0.274 0.000 1.279 102 F CA -0.777 57.248 58.000 0.042 0.000 1.227 102 F CB -0.832 38.135 39.000 -0.055 0.000 1.623 102 F HN 0.672 nan 8.300 nan 0.000 0.666 103 A N 1.450 124.333 122.820 0.105 0.000 2.030 103 A HA 0.080 4.410 4.320 0.017 0.000 0.215 103 A C -0.090 177.362 177.584 -0.219 0.000 1.164 103 A CA 0.687 52.642 52.037 -0.137 0.000 0.697 103 A CB -0.206 18.463 19.000 -0.551 0.000 0.827 103 A HN 0.416 nan 8.150 nan 0.000 0.457 104 Y N -1.859 118.660 120.300 0.365 0.000 2.346 104 Y HA 0.507 5.068 4.550 0.017 0.000 0.332 104 Y C -0.941 175.251 175.900 0.486 0.000 0.985 104 Y CA -1.141 57.204 58.100 0.409 0.000 1.112 104 Y CB 1.073 39.737 38.460 0.341 0.000 1.170 104 Y HN 0.258 nan 8.280 nan 0.000 0.447 105 W N 1.134 122.531 121.300 0.162 0.000 2.719 105 W HA 0.738 5.409 4.660 0.018 0.000 0.352 105 W C 0.517 177.113 176.519 0.128 0.000 1.085 105 W CA -1.517 55.878 57.345 0.083 0.000 1.187 105 W CB 1.030 30.453 29.460 -0.062 0.000 1.417 105 W HN 0.665 nan 8.180 nan 0.000 0.557 106 G N 0.105 109.121 108.800 0.360 0.000 2.570 106 G HA2 0.111 4.081 3.960 0.017 0.000 0.276 106 G HA3 0.111 4.081 3.960 0.017 0.000 0.276 106 G C 0.249 175.374 174.900 0.377 0.000 1.346 106 G CA -0.360 44.915 45.100 0.292 0.000 1.034 106 G HN 0.578 nan 8.290 nan 0.000 0.512 107 Q N -0.772 119.195 119.800 0.278 0.000 2.378 107 Q HA 0.251 4.602 4.340 0.017 0.000 0.205 107 Q C 1.204 177.386 176.000 0.303 0.000 0.954 107 Q CA 0.649 56.613 55.803 0.268 0.000 0.901 107 Q CB 0.055 28.890 28.738 0.161 0.000 0.981 107 Q HN 1.024 nan 8.270 nan 0.000 0.483 108 G N 0.414 109.363 108.800 0.247 0.000 2.777 108 G HA2 -0.195 3.775 3.960 0.017 0.000 0.686 108 G HA3 -0.195 3.775 3.960 0.017 0.000 0.686 108 G C -0.674 174.212 174.900 -0.024 0.000 1.177 108 G CA -0.202 44.824 45.100 -0.123 0.000 0.775 108 G HN 0.064 nan 8.290 nan 0.000 0.613 109 T N 1.051 115.599 114.554 -0.009 0.000 2.848 109 T HA 0.573 4.933 4.350 0.017 0.000 0.285 109 T C -0.166 174.560 174.700 0.042 0.000 0.995 109 T CA -0.504 61.619 62.100 0.040 0.000 0.970 109 T CB 1.165 70.077 68.868 0.074 0.000 0.976 109 T HN 1.420 nan 8.240 nan 0.000 0.441 110 L N 6.703 127.943 121.223 0.029 0.000 2.313 110 L HA 0.610 4.960 4.340 0.017 0.000 0.282 110 L C -0.805 176.083 176.870 0.031 0.000 1.092 110 L CA 0.012 54.880 54.840 0.047 0.000 0.831 110 L CB 0.742 42.822 42.059 0.034 0.000 1.159 110 L HN 0.451 nan 8.230 nan 0.000 0.442 111 V N 4.569 124.524 119.914 0.069 0.000 2.370 111 V HA 0.446 4.577 4.120 0.017 0.000 0.283 111 V C 0.060 176.180 176.094 0.043 0.000 1.023 111 V CA -0.445 61.850 62.300 -0.007 0.000 0.857 111 V CB 1.419 33.158 31.823 -0.140 0.000 0.985 111 V HN 0.837 nan 8.190 nan 0.000 0.443 112 T N 4.672 119.232 114.554 0.010 0.000 2.809 112 T HA 0.427 4.788 4.350 0.017 0.000 0.296 112 T C -0.235 174.470 174.700 0.007 0.000 1.015 112 T CA -0.343 61.770 62.100 0.021 0.000 0.954 112 T CB 1.363 70.240 68.868 0.015 0.000 0.950 112 T HN 0.306 nan 8.240 nan 0.000 0.450 113 V N 4.666 124.593 119.914 0.021 0.000 2.385 113 V HA 0.299 4.429 4.120 0.017 0.000 0.269 113 V C 0.970 177.072 176.094 0.013 0.000 1.043 113 V CA -0.665 61.643 62.300 0.013 0.000 0.906 113 V CB 0.637 32.476 31.823 0.026 0.000 0.995 113 V HN 1.082 nan 8.190 nan 0.000 0.467 114 S N 0.000 115.703 115.700 0.004 0.000 2.498 114 S HA 0.000 4.480 4.470 0.017 0.000 0.327 114 S CA 0.000 58.203 58.200 0.005 0.000 1.107 114 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517