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 2xzw_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.691 122.095 120.400 0.006 0.000 2.426 2 K HA 0.597 4.917 4.320 0.000 0.000 0.251 2 K C -1.321 175.286 176.600 0.011 0.000 0.941 2 K CA -0.829 55.463 56.287 0.009 0.000 0.808 2 K CB 2.902 35.408 32.500 0.010 0.000 1.265 2 K HN 0.641 nan 8.250 nan 0.000 0.432 3 K N 2.454 122.864 120.400 0.016 0.000 2.211 3 K HA 0.382 4.702 4.320 0.000 0.000 0.275 3 K C -0.708 175.909 176.600 0.028 0.000 1.024 3 K CA -0.391 55.907 56.287 0.020 0.000 0.887 3 K CB 0.494 33.007 32.500 0.021 0.000 1.084 3 K HN 0.485 nan 8.250 nan 0.000 0.463 4 I N 3.735 124.317 120.570 0.020 0.000 2.321 4 I HA 0.169 4.340 4.170 0.000 0.000 0.291 4 I C -0.259 175.873 176.117 0.024 0.000 0.998 4 I CA -0.290 61.021 61.300 0.018 0.000 1.227 4 I CB 1.515 39.513 38.000 -0.003 0.000 1.368 4 I HN 0.662 nan 8.210 nan 0.000 0.466 5 E N 6.322 126.551 120.200 0.049 0.000 2.141 5 E HA 0.673 5.023 4.350 0.000 0.000 0.259 5 E C -1.278 175.326 176.600 0.006 0.000 0.883 5 E CA -0.708 55.733 56.400 0.068 0.000 0.744 5 E CB 1.240 31.038 29.700 0.162 0.000 1.150 5 E HN 0.699 nan 8.360 nan 0.000 0.420 6 A N 5.954 128.754 122.820 -0.034 0.000 2.303 6 A HA 0.509 4.829 4.320 0.000 0.000 0.320 6 A C -0.765 176.777 177.584 -0.070 0.000 1.192 6 A CA -0.760 51.216 52.037 -0.101 0.000 0.821 6 A CB 0.610 19.557 19.000 -0.089 0.000 1.188 6 A HN 0.587 nan 8.150 nan 0.000 0.492 7 I N 4.574 125.086 120.570 -0.098 0.000 2.321 7 I HA 0.445 4.615 4.170 0.000 0.000 0.291 7 I C 0.186 176.263 176.117 -0.067 0.000 0.998 7 I CA -0.105 61.168 61.300 -0.044 0.000 1.227 7 I CB 0.264 38.263 38.000 -0.002 0.000 1.368 7 I HN 0.720 nan 8.210 nan 0.000 0.466 8 I N 3.350 123.886 120.570 -0.056 0.000 3.264 8 I HA 0.622 4.792 4.170 0.000 0.000 0.315 8 I C -0.163 175.911 176.117 -0.072 0.000 1.154 8 I CA -1.383 59.868 61.300 -0.082 0.000 0.962 8 I CB 1.893 39.826 38.000 -0.112 0.000 1.265 8 I HN 0.323 nan 8.210 nan 0.000 0.463 9 R N 1.606 122.033 120.500 -0.121 0.000 2.543 9 R HA 0.240 4.580 4.340 0.000 0.000 0.277 9 R C -1.855 174.381 176.300 -0.107 0.000 1.074 9 R CA -1.156 54.887 56.100 -0.096 0.000 1.076 9 R CB 0.428 30.633 30.300 -0.159 0.000 0.993 9 R HN 0.450 nan 8.270 nan 0.000 0.459 10 P HA -0.171 nan 4.420 nan 0.000 0.220 10 P C 0.749 178.085 177.300 0.059 0.000 1.148 10 P CA 1.181 64.305 63.100 0.039 0.000 0.803 10 P CB 0.045 31.798 31.700 0.088 0.000 0.782 11 F N -1.342 118.613 119.950 0.008 0.000 2.661 11 F HA 0.146 4.673 4.527 0.000 0.000 0.298 11 F C 1.312 177.113 175.800 0.003 0.000 1.137 11 F CA 0.729 58.732 58.000 0.006 0.000 1.454 11 F CB -0.665 38.339 39.000 0.006 0.000 1.103 11 F HN -0.298 nan 8.300 nan 0.000 0.577 12 K N 0.905 120.997 120.400 -0.512 0.000 2.444 12 K HA 0.099 4.419 4.320 0.000 0.000 0.193 12 K C 1.839 178.336 176.600 -0.171 0.000 1.024 12 K CA 0.177 56.216 56.287 -0.413 0.000 1.077 12 K CB -0.354 31.851 32.500 -0.492 0.000 0.833 12 K HN 0.366 nan 8.250 nan 0.000 0.517 13 L N 2.072 123.236 121.223 -0.099 0.000 1.990 13 L HA -0.248 4.092 4.340 0.000 0.000 0.213 13 L C 1.784 178.635 176.870 -0.032 0.000 1.072 13 L CA 2.105 56.915 54.840 -0.050 0.000 0.755 13 L CB -0.729 41.319 42.059 -0.018 0.000 0.889 13 L HN 0.146 nan 8.230 nan 0.000 0.432 14 D N -0.874 119.520 120.400 -0.011 0.000 2.104 14 D HA -0.223 4.417 4.640 0.000 0.000 0.194 14 D C 2.076 178.372 176.300 -0.007 0.000 0.994 14 D CA 1.721 55.722 54.000 0.002 0.000 0.830 14 D CB -0.016 40.799 40.800 0.024 0.000 0.959 14 D HN 0.556 nan 8.370 nan 0.000 0.452 15 E N -0.605 119.585 120.200 -0.016 0.000 2.077 15 E HA -0.125 4.225 4.350 0.000 0.000 0.193 15 E C 2.324 178.904 176.600 -0.033 0.000 0.989 15 E CA 0.789 57.176 56.400 -0.021 0.000 0.800 15 E CB 0.107 29.789 29.700 -0.030 0.000 0.746 15 E HN 0.172 nan 8.360 nan 0.000 0.452 16 V N 1.742 121.626 119.914 -0.050 0.000 2.343 16 V HA -0.289 3.831 4.120 0.000 0.000 0.247 16 V C 2.391 178.466 176.094 -0.031 0.000 1.051 16 V CA 1.848 64.119 62.300 -0.048 0.000 1.036 16 V CB -0.475 31.311 31.823 -0.063 0.000 0.654 16 V HN 0.221 nan 8.190 nan 0.000 0.451 17 K N 0.083 120.468 120.400 -0.025 0.000 2.009 17 K HA -0.206 4.114 4.320 0.000 0.000 0.210 17 K C 2.139 178.732 176.600 -0.012 0.000 1.049 17 K CA 2.108 58.386 56.287 -0.016 0.000 0.929 17 K CB -0.311 32.183 32.500 -0.010 0.000 0.714 17 K HN 0.407 nan 8.250 nan 0.000 0.440 18 I N 0.867 121.431 120.570 -0.010 0.000 2.163 18 I HA -0.288 3.882 4.170 0.000 0.000 0.243 18 I C 2.525 178.637 176.117 -0.009 0.000 1.085 18 I CA 1.304 62.600 61.300 -0.007 0.000 1.347 18 I CB -0.379 37.619 38.000 -0.003 0.000 1.044 18 I HN 0.306 nan 8.210 nan 0.000 0.408 19 A N 0.880 123.692 122.820 -0.014 0.000 1.902 19 A HA -0.154 4.166 4.320 0.000 0.000 0.217 19 A C 2.283 179.858 177.584 -0.015 0.000 1.181 19 A CA 1.355 53.383 52.037 -0.015 0.000 0.623 19 A CB -0.841 18.147 19.000 -0.020 0.000 0.818 19 A HN 0.355 nan 8.150 nan 0.000 0.443 20 L N -0.675 120.538 121.223 -0.017 0.000 1.989 20 L HA -0.197 4.143 4.340 0.000 0.000 0.211 20 L C 2.548 179.411 176.870 -0.011 0.000 1.071 20 L CA 1.418 56.250 54.840 -0.015 0.000 0.749 20 L CB -0.643 41.407 42.059 -0.016 0.000 0.890 20 L HN 0.244 nan 8.230 nan 0.000 0.431 21 V N -0.133 119.775 119.914 -0.009 0.000 2.358 21 V HA -0.237 3.883 4.120 0.000 0.000 0.246 21 V C 2.153 178.244 176.094 -0.006 0.000 1.047 21 V CA 1.700 63.996 62.300 -0.006 0.000 1.035 21 V CB -0.667 31.153 31.823 -0.005 0.000 0.658 21 V HN 0.469 nan 8.190 nan 0.000 0.452 22 N N 0.658 119.355 118.700 -0.006 0.000 2.289 22 N HA -0.082 4.659 4.740 0.000 0.000 0.184 22 N C 1.490 176.997 175.510 -0.006 0.000 1.016 22 N CA 1.420 54.467 53.050 -0.005 0.000 0.872 22 N CB -0.312 38.172 38.487 -0.005 0.000 0.973 22 N HN 0.511 nan 8.380 nan 0.000 0.433 23 A N -0.505 122.311 122.820 -0.007 0.000 2.307 23 A HA 0.462 4.782 4.320 0.000 0.000 0.218 23 A C 1.348 178.929 177.584 -0.006 0.000 1.228 23 A CA 0.515 52.548 52.037 -0.007 0.000 0.857 23 A CB -0.382 18.613 19.000 -0.009 0.000 0.897 23 A HN 0.263 nan 8.150 nan 0.000 0.495 24 G N -0.523 108.274 108.800 -0.005 0.000 2.136 24 G HA2 -0.180 3.780 3.960 0.000 0.000 0.242 24 G HA3 -0.180 3.780 3.960 0.000 0.000 0.242 24 G C -0.092 174.805 174.900 -0.005 0.000 0.989 24 G CA 0.207 45.304 45.100 -0.005 0.000 0.682 24 G HN 0.378 nan 8.290 nan 0.000 0.522 25 I N 1.456 122.022 120.570 -0.006 0.000 2.307 25 I HA 0.382 4.552 4.170 0.000 0.000 0.287 25 I C 0.298 176.412 176.117 -0.006 0.000 1.054 25 I CA -0.881 60.415 61.300 -0.006 0.000 1.218 25 I CB 1.095 39.090 38.000 -0.009 0.000 1.398 25 I HN -0.076 nan 8.210 nan 0.000 0.475 26 V N 5.046 124.957 119.914 -0.005 0.000 2.266 26 V HA 0.856 4.976 4.120 0.000 0.000 0.271 26 V C 0.418 176.510 176.094 -0.003 0.000 1.032 26 V CA -0.506 61.792 62.300 -0.004 0.000 0.806 26 V CB 1.048 32.870 31.823 -0.003 0.000 1.052 26 V HN 0.977 nan 8.190 nan 0.000 0.449 27 G N 5.390 114.188 108.800 -0.003 0.000 2.196 27 G HA2 0.482 4.442 3.960 0.000 0.000 0.215 27 G HA3 0.482 4.442 3.960 0.000 0.000 0.215 27 G C -1.347 173.551 174.900 -0.003 0.000 1.640 27 G CA -0.363 44.736 45.100 -0.003 0.000 0.946 27 G HN 0.896 nan 8.290 nan 0.000 0.710 28 M N -0.088 119.511 119.600 -0.003 0.000 2.643 28 M HA 0.801 5.281 4.480 0.000 0.000 0.276 28 M C -1.281 175.018 176.300 -0.001 0.000 1.200 28 M CA -0.919 54.380 55.300 -0.003 0.000 0.863 28 M CB 1.965 34.561 32.600 -0.006 0.000 1.711 28 M HN 0.325 nan 8.290 nan 0.000 0.492 29 T N 1.601 116.155 114.554 -0.000 0.000 2.824 29 T HA 0.746 5.096 4.350 0.000 0.000 0.282 29 T C -0.967 173.734 174.700 0.001 0.000 0.993 29 T CA -0.565 61.535 62.100 0.001 0.000 0.967 29 T CB 2.089 70.959 68.868 0.002 0.000 0.960 29 T HN 0.527 nan 8.240 nan 0.000 0.441 30 V N 2.820 122.735 119.914 0.001 0.000 2.823 30 V HA 0.902 5.022 4.120 0.000 0.000 0.312 30 V C -0.360 175.736 176.094 0.004 0.000 1.072 30 V CA -0.756 61.544 62.300 0.002 0.000 0.937 30 V CB 2.165 33.988 31.823 -0.000 0.000 1.013 30 V HN 1.105 nan 8.190 nan 0.000 0.430 31 S N 1.808 117.512 115.700 0.006 0.000 2.570 31 S HA 0.615 5.085 4.470 0.000 0.000 0.270 31 S C -1.222 173.384 174.600 0.009 0.000 1.149 31 S CA -0.892 57.312 58.200 0.006 0.000 0.837 31 S CB 2.143 65.346 63.200 0.005 0.000 1.124 31 S HN 0.696 nan 8.310 nan 0.000 0.465 32 E N 0.537 120.743 120.200 0.009 0.000 2.249 32 E HA 0.612 4.962 4.350 0.000 0.000 0.280 32 E C -0.391 176.216 176.600 0.011 0.000 1.016 32 E CA -0.741 55.667 56.400 0.014 0.000 0.830 32 E CB 1.497 31.205 29.700 0.013 0.000 1.081 32 E HN 0.688 nan 8.360 nan 0.000 0.395 33 V N 0.795 120.721 119.914 0.020 0.000 3.156 33 V HA 0.705 4.825 4.120 0.000 0.000 0.310 33 V C -0.847 175.268 176.094 0.036 0.000 1.234 33 V CA -1.082 61.228 62.300 0.017 0.000 1.065 33 V CB 2.106 33.944 31.823 0.025 0.000 1.088 33 V HN 0.630 nan 8.190 nan 0.000 0.451 34 R N -0.477 120.046 120.500 0.038 0.000 2.744 34 R HA 0.843 5.183 4.340 0.000 0.000 0.279 34 R C -0.354 176.090 176.300 0.240 0.000 0.977 34 R CA -0.093 56.077 56.100 0.117 0.000 0.906 34 R CB 2.293 32.606 30.300 0.021 0.000 1.197 34 R HN 1.362 nan 8.270 nan 0.000 0.463 35 G N 1.288 110.316 108.800 0.380 0.000 2.608 35 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 35 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 35 G C -1.744 173.353 174.900 0.329 0.000 1.425 35 G CA -0.689 44.620 45.100 0.349 0.000 0.787 35 G HN 0.434 nan 8.290 nan 0.000 0.484 36 F N -1.408 118.586 119.950 0.073 0.000 2.626 36 F HA 0.913 5.439 4.527 -0.001 0.000 0.311 36 F C 0.302 176.106 175.800 0.006 0.000 1.088 36 F CA -0.672 57.309 58.000 -0.033 0.000 0.949 36 F CB 1.384 40.265 39.000 -0.199 0.000 1.322 36 F HN 0.889 nan 8.300 nan 0.000 0.461 37 G N 0.876 109.796 108.800 0.201 0.000 3.039 37 G HA2 0.372 4.332 3.960 0.000 0.000 0.159 37 G HA3 0.372 4.332 3.960 0.000 0.000 0.159 37 G C 0.157 175.181 174.900 0.207 0.000 1.284 37 G CA -0.674 44.501 45.100 0.124 0.000 0.996 37 G HN 0.883 nan 8.290 nan 0.000 0.592 38 R N -0.502 120.068 120.500 0.118 0.000 2.235 38 R HA 0.029 4.369 4.340 0.000 0.000 0.213 38 R C 1.549 177.891 176.300 0.070 0.000 1.059 38 R CA 1.037 57.196 56.100 0.098 0.000 0.997 38 R CB -0.119 30.215 30.300 0.057 0.000 0.884 38 R HN 0.325 nan 8.270 nan 0.000 0.462 39 Q N 1.067 120.905 119.800 0.063 0.000 2.360 39 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 39 Q C -0.356 175.640 176.000 -0.006 0.000 0.915 39 Q CA 0.167 55.981 55.803 0.018 0.000 0.943 39 Q CB 0.426 29.169 28.738 0.008 0.000 1.064 39 Q HN 0.232 nan 8.270 nan 0.000 0.511 40 K N -0.874 119.542 120.400 0.027 0.000 3.069 40 K HA -0.250 4.070 4.320 0.000 0.000 0.267 40 K C 0.591 177.073 176.600 -0.197 0.000 1.082 40 K CA 0.266 56.445 56.287 -0.179 0.000 0.782 40 K CB -2.021 30.312 32.500 -0.278 0.000 1.230 40 K HN 0.517 nan 8.250 nan 0.000 0.488 41 G N -0.061 108.725 108.800 -0.024 0.000 2.162 41 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 41 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 41 G C -0.257 174.634 174.900 -0.016 0.000 0.976 41 G CA 0.681 45.775 45.100 -0.010 0.000 0.655 41 G HN 0.435 nan 8.290 nan 0.000 0.533 42 Q N 0.143 119.925 119.800 -0.029 0.000 2.348 42 Q HA 0.534 4.874 4.340 0.000 0.000 0.265 42 Q C 1.344 177.325 176.000 -0.032 0.000 0.998 42 Q CA 0.049 55.834 55.803 -0.030 0.000 0.831 42 Q CB 1.430 30.139 28.738 -0.049 0.000 1.251 42 Q HN 0.395 nan 8.270 nan 0.000 0.456 43 T N -1.203 113.339 114.554 -0.020 0.000 3.043 43 T HA 0.027 4.377 4.350 0.000 0.000 0.263 43 T C 0.277 174.934 174.700 -0.073 0.000 1.094 43 T CA 0.432 62.514 62.100 -0.029 0.000 1.127 43 T CB 0.197 69.062 68.868 -0.004 0.000 0.905 43 T HN 0.445 nan 8.240 nan 0.000 0.490 44 E N 1.221 121.361 120.200 -0.101 0.000 2.113 44 E HA 0.455 4.805 4.350 0.000 0.000 0.273 44 E C -0.819 175.521 176.600 -0.433 0.000 0.924 44 E CA -0.537 55.712 56.400 -0.253 0.000 0.764 44 E CB 1.497 31.104 29.700 -0.155 0.000 1.104 44 E HN 0.300 nan 8.360 nan 0.000 0.406 45 R N 2.890 123.078 120.500 -0.520 0.000 2.343 45 R HA 0.374 4.714 4.340 0.000 0.000 0.320 45 R C -1.057 174.932 176.300 -0.519 0.000 0.956 45 R CA -0.602 55.268 56.100 -0.384 0.000 0.836 45 R CB 0.991 31.179 30.300 -0.188 0.000 1.151 45 R HN 0.448 nan 8.270 nan 0.000 0.450 46 Y N 0.673 120.961 120.300 -0.020 0.000 2.567 46 Y HA 0.345 4.895 4.550 -0.000 0.000 0.333 46 Y C 0.594 176.484 175.900 -0.018 0.000 1.106 46 Y CA -1.228 56.862 58.100 -0.017 0.000 1.157 46 Y CB 0.958 39.407 38.460 -0.017 0.000 1.277 46 Y HN 0.395 nan 8.280 nan 0.000 0.490 47 R N 0.653 121.257 120.500 0.172 0.000 2.484 47 R HA 0.361 4.701 4.340 0.000 0.000 0.293 47 R C 0.943 177.285 176.300 0.069 0.000 1.023 47 R CA 1.386 57.535 56.100 0.082 0.000 1.037 47 R CB -0.441 29.894 30.300 0.058 0.000 0.951 47 R HN 0.978 nan 8.270 nan 0.000 0.418 48 G N 2.252 111.075 108.800 0.039 0.000 2.217 48 G HA2 -0.370 3.590 3.960 0.000 0.000 0.246 48 G HA3 -0.370 3.590 3.960 0.000 0.000 0.246 48 G C 0.686 175.598 174.900 0.019 0.000 0.990 48 G CA 0.511 45.625 45.100 0.023 0.000 0.627 48 G HN 0.848 nan 8.290 nan 0.000 0.522 49 S N 0.176 115.899 115.700 0.038 0.000 2.603 49 S HA 0.239 4.709 4.470 0.000 0.000 0.220 49 S C 1.512 176.099 174.600 -0.021 0.000 0.967 49 S CA 1.237 59.452 58.200 0.024 0.000 0.920 49 S CB 0.146 63.396 63.200 0.084 0.000 0.773 49 S HN 0.472 nan 8.310 nan 0.000 0.529 50 E N 0.546 120.733 120.200 -0.022 0.000 2.265 50 E HA -0.043 4.307 4.350 0.000 0.000 0.196 50 E C 1.749 178.313 176.600 -0.060 0.000 0.996 50 E CA 1.757 58.133 56.400 -0.039 0.000 0.832 50 E CB -0.581 29.105 29.700 -0.023 0.000 0.756 50 E HN 0.924 nan 8.360 nan 0.000 0.491 51 Y N -0.070 120.198 120.300 -0.053 0.000 2.467 51 Y HA 0.287 4.837 4.550 0.000 0.000 0.250 51 Y C 1.135 176.982 175.900 -0.090 0.000 1.155 51 Y CA -0.110 57.951 58.100 -0.065 0.000 1.249 51 Y CB -0.295 38.142 38.460 -0.038 0.000 1.146 51 Y HN -0.088 nan 8.280 nan 0.000 0.524 52 T N 0.886 115.383 114.554 -0.095 0.000 2.922 52 T HA 0.597 4.947 4.350 0.000 0.000 0.285 52 T C -0.581 173.990 174.700 -0.216 0.000 1.005 52 T CA -0.233 61.797 62.100 -0.117 0.000 1.061 52 T CB 1.781 70.609 68.868 -0.067 0.000 1.007 52 T HN 0.344 nan 8.240 nan 0.000 0.502 53 V N 1.918 121.664 119.914 -0.279 0.000 2.777 53 V HA 0.413 4.533 4.120 0.000 0.000 0.306 53 V C -0.711 175.125 176.094 -0.429 0.000 1.112 53 V CA -0.971 61.020 62.300 -0.515 0.000 0.917 53 V CB 2.112 33.428 31.823 -0.845 0.000 1.018 53 V HN 0.857 nan 8.190 nan 0.000 0.426 54 E N 2.927 122.893 120.200 -0.391 0.000 2.227 54 E HA 0.618 4.968 4.350 0.000 0.000 0.268 54 E C -1.635 174.813 176.600 -0.255 0.000 0.907 54 E CA -0.615 55.660 56.400 -0.208 0.000 0.786 54 E CB 2.931 32.596 29.700 -0.060 0.000 1.191 54 E HN 0.473 nan 8.360 nan 0.000 0.411 55 F N 1.272 121.276 119.950 0.090 0.000 2.404 55 F HA 0.363 4.890 4.527 -0.001 0.000 0.339 55 F C 0.318 176.184 175.800 0.111 0.000 1.105 55 F CA -0.553 57.544 58.000 0.161 0.000 1.087 55 F CB 0.824 39.914 39.000 0.149 0.000 1.143 55 F HN 0.106 nan 8.300 nan 0.000 0.491 56 L N 2.225 123.625 121.223 0.296 0.000 2.330 56 L HA 0.426 4.766 4.340 0.000 0.000 0.271 56 L C -0.097 176.879 176.870 0.177 0.000 1.013 56 L CA -1.080 53.875 54.840 0.191 0.000 0.816 56 L CB 1.659 43.802 42.059 0.140 0.000 1.287 56 L HN 0.537 nan 8.230 nan 0.000 0.435 57 Q N 2.729 122.606 119.800 0.127 0.000 2.332 57 Q HA 0.223 4.563 4.340 0.000 0.000 0.263 57 Q C -1.221 174.832 176.000 0.088 0.000 0.979 57 Q CA 0.031 55.893 55.803 0.098 0.000 0.885 57 Q CB 0.897 29.681 28.738 0.078 0.000 1.218 57 Q HN 0.422 nan 8.270 nan 0.000 0.405 58 K N 3.334 123.778 120.400 0.072 0.000 2.439 58 K HA 0.554 4.875 4.320 0.000 0.000 0.260 58 K C -0.926 175.695 176.600 0.034 0.000 1.032 58 K CA -0.843 55.475 56.287 0.052 0.000 0.882 58 K CB 1.303 33.834 32.500 0.052 0.000 1.420 58 K HN 0.619 nan 8.250 nan 0.000 0.455 59 L N 1.337 122.569 121.223 0.015 0.000 2.346 59 L HA 0.438 4.778 4.340 0.000 0.000 0.276 59 L C -0.243 176.629 176.870 0.003 0.000 1.006 59 L CA -0.839 54.006 54.840 0.007 0.000 0.817 59 L CB 1.999 44.056 42.059 -0.004 0.000 1.272 59 L HN 0.448 nan 8.230 nan 0.000 0.421 60 K N 3.488 123.895 120.400 0.010 0.000 2.240 60 K HA 0.539 4.859 4.320 0.000 0.000 0.271 60 K C -1.458 175.145 176.600 0.005 0.000 1.018 60 K CA -0.643 55.653 56.287 0.014 0.000 0.874 60 K CB 0.937 33.454 32.500 0.027 0.000 1.098 60 K HN 0.306 nan 8.250 nan 0.000 0.458 61 L N 3.796 125.017 121.223 -0.003 0.000 2.307 61 L HA 0.409 4.749 4.340 0.000 0.000 0.284 61 L C -0.474 176.397 176.870 0.002 0.000 1.023 61 L CA -0.131 54.706 54.840 -0.006 0.000 0.810 61 L CB 1.611 43.658 42.059 -0.020 0.000 1.231 61 L HN 0.661 nan 8.230 nan 0.000 0.423 62 E N 3.901 124.103 120.200 0.005 0.000 2.199 62 E HA 0.696 5.046 4.350 0.000 0.000 0.265 62 E C -1.236 175.366 176.600 0.004 0.000 0.882 62 E CA -0.360 56.045 56.400 0.010 0.000 0.759 62 E CB 2.291 31.999 29.700 0.014 0.000 1.148 62 E HN 0.387 nan 8.360 nan 0.000 0.412 63 I N 2.651 123.223 120.570 0.004 0.000 2.548 63 I HA 0.228 4.398 4.170 0.000 0.000 0.287 63 I C -0.968 175.150 176.117 0.003 0.000 1.103 63 I CA -0.861 60.438 61.300 -0.000 0.000 1.049 63 I CB 1.961 39.958 38.000 -0.006 0.000 1.232 63 I HN 0.209 nan 8.210 nan 0.000 0.429 64 V N 6.941 126.857 119.914 0.003 0.000 2.407 64 V HA 0.621 4.741 4.120 0.000 0.000 0.278 64 V C 0.078 176.172 176.094 0.001 0.000 1.037 64 V CA -0.463 61.839 62.300 0.003 0.000 0.900 64 V CB 1.547 33.372 31.823 0.004 0.000 0.983 64 V HN 0.545 nan 8.190 nan 0.000 0.459 65 V N 1.881 121.796 119.914 0.001 0.000 3.167 65 V HA 0.714 4.834 4.120 0.000 0.000 0.310 65 V C -0.344 175.750 176.094 0.000 0.000 1.207 65 V CA -1.062 61.238 62.300 -0.000 0.000 1.059 65 V CB 2.123 33.945 31.823 -0.002 0.000 1.079 65 V HN 0.660 nan 8.190 nan 0.000 0.446 66 E N 0.760 120.960 120.200 -0.001 0.000 2.392 66 E HA 0.115 4.465 4.350 0.000 0.000 0.259 66 E C 0.255 176.855 176.600 -0.000 0.000 1.108 66 E CA -0.049 56.351 56.400 -0.000 0.000 0.916 66 E CB 0.906 30.605 29.700 -0.001 0.000 0.989 66 E HN 0.773 nan 8.360 nan 0.000 0.432 67 D N 1.563 121.963 120.400 0.000 0.000 2.158 67 D HA -0.175 4.465 4.640 0.000 0.000 0.197 67 D C 1.571 177.870 176.300 -0.001 0.000 0.995 67 D CA 1.800 55.800 54.000 0.001 0.000 0.846 67 D CB -0.130 40.671 40.800 0.001 0.000 0.941 67 D HN 0.544 nan 8.370 nan 0.000 0.456 68 A N 0.289 123.109 122.820 -0.001 0.000 2.015 68 A HA -0.154 4.166 4.320 0.000 0.000 0.219 68 A C 1.912 179.494 177.584 -0.003 0.000 1.163 68 A CA 1.010 53.046 52.037 -0.002 0.000 0.646 68 A CB -0.354 18.645 19.000 -0.002 0.000 0.806 68 A HN 0.239 nan 8.150 nan 0.000 0.448 69 Q N -0.572 119.226 119.800 -0.003 0.000 2.403 69 Q HA 0.097 4.437 4.340 0.000 0.000 0.203 69 Q C 1.628 177.624 176.000 -0.006 0.000 0.932 69 Q CA 0.339 56.139 55.803 -0.005 0.000 0.945 69 Q CB 0.100 28.835 28.738 -0.005 0.000 1.045 69 Q HN 0.465 nan 8.270 nan 0.000 0.511 70 V N 1.348 121.259 119.914 -0.005 0.000 2.295 70 V HA -0.275 3.845 4.120 0.000 0.000 0.246 70 V C 1.462 177.550 176.094 -0.010 0.000 1.049 70 V CA 2.073 64.369 62.300 -0.006 0.000 1.024 70 V CB -0.330 31.491 31.823 -0.003 0.000 0.648 70 V HN 0.342 nan 8.190 nan 0.000 0.447 71 D N -0.209 120.186 120.400 -0.009 0.000 2.117 71 D HA -0.139 4.501 4.640 0.000 0.000 0.197 71 D C 2.295 178.586 176.300 -0.014 0.000 0.987 71 D CA 1.813 55.806 54.000 -0.012 0.000 0.829 71 D CB -0.487 40.307 40.800 -0.010 0.000 0.961 71 D HN 0.383 nan 8.370 nan 0.000 0.460 72 T N 0.491 115.038 114.554 -0.012 0.000 2.684 72 T HA -0.113 4.237 4.350 0.000 0.000 0.267 72 T C 2.236 176.926 174.700 -0.017 0.000 1.036 72 T CA 1.007 63.099 62.100 -0.013 0.000 1.148 72 T CB -0.377 68.485 68.868 -0.011 0.000 0.863 72 T HN -0.033 nan 8.240 nan 0.000 0.436 73 V N 1.391 121.295 119.914 -0.017 0.000 2.255 73 V HA -0.163 3.957 4.120 0.000 0.000 0.247 73 V C 2.404 178.481 176.094 -0.028 0.000 1.051 73 V CA 1.602 63.890 62.300 -0.020 0.000 1.018 73 V CB -0.667 31.146 31.823 -0.017 0.000 0.641 73 V HN 0.477 nan 8.190 nan 0.000 0.445 74 I N 0.191 120.744 120.570 -0.029 0.000 2.151 74 I HA -0.290 3.880 4.170 0.000 0.000 0.243 74 I C 2.351 178.445 176.117 -0.038 0.000 1.080 74 I CA 1.813 63.090 61.300 -0.038 0.000 1.339 74 I CB -0.600 37.378 38.000 -0.036 0.000 1.039 74 I HN 0.342 nan 8.210 nan 0.000 0.409 75 D N 0.884 121.267 120.400 -0.030 0.000 2.104 75 D HA -0.173 4.467 4.640 0.000 0.000 0.194 75 D C 2.200 178.482 176.300 -0.029 0.000 0.994 75 D CA 1.232 55.215 54.000 -0.027 0.000 0.830 75 D CB -0.230 40.558 40.800 -0.020 0.000 0.959 75 D HN 0.178 nan 8.370 nan 0.000 0.452 76 K N 0.519 120.902 120.400 -0.028 0.000 2.057 76 K HA 0.015 4.335 4.320 0.000 0.000 0.206 76 K C 2.416 178.993 176.600 -0.038 0.000 1.050 76 K CA 0.305 56.575 56.287 -0.029 0.000 0.935 76 K CB -0.642 31.843 32.500 -0.024 0.000 0.715 76 K HN 0.277 nan 8.250 nan 0.000 0.439 77 I N 0.517 121.061 120.570 -0.044 0.000 2.226 77 I HA -0.246 3.924 4.170 0.000 0.000 0.245 77 I C 2.228 178.307 176.117 -0.064 0.000 1.100 77 I CA 0.831 62.097 61.300 -0.057 0.000 1.374 77 I CB -0.270 37.693 38.000 -0.062 0.000 1.057 77 I HN -0.168 nan 8.210 nan 0.000 0.413 78 V N 0.902 120.781 119.914 -0.058 0.000 2.358 78 V HA -0.274 3.846 4.120 0.000 0.000 0.246 78 V C 2.674 178.738 176.094 -0.050 0.000 1.047 78 V CA 2.020 64.286 62.300 -0.057 0.000 1.035 78 V CB -0.887 30.905 31.823 -0.051 0.000 0.658 78 V HN 0.494 nan 8.190 nan 0.000 0.452 79 A N -0.275 122.520 122.820 -0.041 0.000 1.930 79 A HA -0.039 4.281 4.320 0.000 0.000 0.217 79 A C 2.348 179.909 177.584 -0.039 0.000 1.175 79 A CA 1.935 53.952 52.037 -0.033 0.000 0.627 79 A CB -0.598 18.387 19.000 -0.024 0.000 0.815 79 A HN 0.556 nan 8.150 nan 0.000 0.443 80 A N -0.599 122.192 122.820 -0.048 0.000 1.930 80 A HA 0.358 4.678 4.320 0.000 0.000 0.215 80 A C 2.356 179.886 177.584 -0.090 0.000 1.176 80 A CA 1.604 53.607 52.037 -0.057 0.000 0.632 80 A CB -0.638 18.328 19.000 -0.055 0.000 0.819 80 A HN 0.919 nan 8.150 nan 0.000 0.445 81 A N -0.569 122.190 122.820 -0.101 0.000 2.030 81 A HA 0.149 4.469 4.320 0.000 0.000 0.215 81 A C 1.503 179.014 177.584 -0.121 0.000 1.164 81 A CA 0.298 52.250 52.037 -0.142 0.000 0.697 81 A CB -0.277 18.643 19.000 -0.132 0.000 0.827 81 A HN 0.455 nan 8.150 nan 0.000 0.457 82 R N 1.156 121.610 120.500 -0.076 0.000 2.484 82 R HA 0.113 4.454 4.340 0.000 0.000 0.293 82 R C 0.929 177.212 176.300 -0.028 0.000 1.023 82 R CA 1.101 57.171 56.100 -0.050 0.000 1.037 82 R CB 0.366 30.645 30.300 -0.035 0.000 0.951 82 R HN 0.384 nan 8.270 nan 0.000 0.418 83 T N 0.469 115.018 114.554 -0.008 0.000 2.985 83 T HA 0.223 4.573 4.350 0.000 0.000 0.254 83 T C 1.225 175.942 174.700 0.028 0.000 1.021 83 T CA 0.404 62.524 62.100 0.033 0.000 0.957 83 T CB 0.588 69.509 68.868 0.088 0.000 1.047 83 T HN 0.783 nan 8.240 nan 0.000 0.511 84 G N 1.083 109.890 108.800 0.012 0.000 2.176 84 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 84 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 84 G C -0.232 174.676 174.900 0.012 0.000 0.986 84 G CA 0.019 45.125 45.100 0.010 0.000 0.643 84 G HN 0.611 nan 8.290 nan 0.000 0.522 85 E N 0.408 120.620 120.200 0.020 0.000 2.221 85 E HA 0.552 4.902 4.350 0.000 0.000 0.268 85 E C 1.132 177.742 176.600 0.017 0.000 0.933 85 E CA -0.758 55.655 56.400 0.021 0.000 0.809 85 E CB 1.761 31.483 29.700 0.036 0.000 1.190 85 E HN 0.768 nan 8.360 nan 0.000 0.406 86 I N -1.887 118.692 120.570 0.014 0.000 2.880 86 I HA 0.249 4.419 4.170 0.000 0.000 0.296 86 I C 0.997 177.128 176.117 0.022 0.000 1.220 86 I CA 0.781 62.089 61.300 0.013 0.000 1.435 86 I CB -0.061 37.944 38.000 0.009 0.000 1.339 86 I HN 0.667 nan 8.210 nan 0.000 0.583 87 G N 3.384 112.196 108.800 0.019 0.000 2.141 87 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 87 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 87 G C 0.368 175.274 174.900 0.009 0.000 0.984 87 G CA 0.271 45.386 45.100 0.026 0.000 0.660 87 G HN 0.795 nan 8.290 nan 0.000 0.525 88 D N 0.485 120.880 120.400 -0.008 0.000 2.219 88 D HA 0.376 5.016 4.640 0.000 0.000 0.205 88 D C 1.695 177.960 176.300 -0.059 0.000 0.970 88 D CA 2.484 56.464 54.000 -0.034 0.000 0.851 88 D CB 0.108 40.886 40.800 -0.037 0.000 0.943 88 D HN 1.632 nan 8.370 nan 0.000 0.488 89 G N -0.653 108.114 108.800 -0.056 0.000 2.353 89 G HA2 0.136 4.096 3.960 0.000 0.000 0.424 89 G HA3 0.136 4.096 3.960 0.000 0.000 0.424 89 G C -1.382 173.442 174.900 -0.126 0.000 1.320 89 G CA -0.730 44.320 45.100 -0.083 0.000 0.995 89 G HN 0.135 nan 8.290 nan 0.000 0.580 90 K N -0.830 119.445 120.400 -0.208 0.000 2.542 90 K HA 0.713 5.033 4.320 0.000 0.000 0.259 90 K C -1.316 174.932 176.600 -0.587 0.000 0.932 90 K CA -0.831 55.237 56.287 -0.365 0.000 0.820 90 K CB 1.745 34.015 32.500 -0.384 0.000 1.345 90 K HN 0.582 nan 8.250 nan 0.000 0.432 91 I N 3.831 124.021 120.570 -0.633 0.000 2.465 91 I HA 0.446 4.616 4.170 0.000 0.000 0.291 91 I C -1.195 174.547 176.117 -0.624 0.000 1.014 91 I CA -0.841 60.135 61.300 -0.539 0.000 1.093 91 I CB 1.251 39.104 38.000 -0.246 0.000 1.267 91 I HN 0.423 nan 8.210 nan 0.000 0.431 92 F N 5.277 125.215 119.950 -0.020 0.000 2.493 92 F HA 0.541 5.069 4.527 0.002 0.000 0.329 92 F C -0.163 175.628 175.800 -0.016 0.000 1.126 92 F CA -1.002 56.987 58.000 -0.018 0.000 0.937 92 F CB 1.641 40.629 39.000 -0.020 0.000 1.146 92 F HN -0.052 nan 8.300 nan 0.000 0.442 93 V N 2.636 122.638 119.914 0.147 0.000 2.435 93 V HA 0.753 4.873 4.120 0.000 0.000 0.290 93 V C -0.319 175.819 176.094 0.074 0.000 1.030 93 V CA -0.614 61.734 62.300 0.080 0.000 0.881 93 V CB 1.478 33.326 31.823 0.043 0.000 0.983 93 V HN 0.859 nan 8.190 nan 0.000 0.445 94 S N 5.006 120.737 115.700 0.052 0.000 2.588 94 S HA 0.763 5.233 4.470 0.000 0.000 0.275 94 S C -3.203 171.409 174.600 0.020 0.000 1.130 94 S CA -1.675 56.544 58.200 0.033 0.000 0.855 94 S CB 2.567 65.783 63.200 0.026 0.000 1.116 94 S HN 0.503 nan 8.310 nan 0.000 0.472 95 P HA 0.402 nan 4.420 nan 0.000 0.275 95 P C -1.060 176.244 177.300 0.006 0.000 1.228 95 P CA -0.435 62.670 63.100 0.008 0.000 0.786 95 P CB 0.831 32.534 31.700 0.005 0.000 0.927 96 V N 3.250 123.167 119.914 0.005 0.000 2.487 96 V HA 0.133 4.253 4.120 0.000 0.000 0.298 96 V C 0.829 176.924 176.094 0.002 0.000 1.028 96 V CA -0.224 62.078 62.300 0.003 0.000 0.860 96 V CB 1.625 33.450 31.823 0.004 0.000 0.991 96 V HN 0.468 nan 8.190 nan 0.000 0.427 97 D N 2.280 122.681 120.400 0.001 0.000 2.137 97 D HA 0.020 4.660 4.640 0.000 0.000 0.202 97 D C 0.497 176.797 176.300 0.000 0.000 0.970 97 D CA 1.208 55.208 54.000 0.000 0.000 0.837 97 D CB 0.437 41.237 40.800 -0.001 0.000 0.981 97 D HN 0.656 nan 8.370 nan 0.000 0.475 98 Q N -0.674 119.126 119.800 0.000 0.000 2.379 98 Q HA 0.522 4.862 4.340 0.000 0.000 0.278 98 Q C -1.185 174.815 176.000 0.000 0.000 1.068 98 Q CA -0.512 55.291 55.803 -0.000 0.000 0.816 98 Q CB 2.723 31.461 28.738 -0.001 0.000 1.387 98 Q HN -0.185 nan 8.270 nan 0.000 0.413 99 T N 1.760 116.314 114.554 0.000 0.000 2.861 99 T HA 0.674 5.025 4.350 0.000 0.000 0.287 99 T C -0.641 174.059 174.700 -0.000 0.000 1.003 99 T CA -0.451 61.649 62.100 0.000 0.000 0.977 99 T CB 0.834 69.702 68.868 0.000 0.000 0.996 99 T HN 0.368 nan 8.240 nan 0.000 0.448 100 I N 2.019 122.589 120.570 -0.000 0.000 2.498 100 I HA 0.464 4.634 4.170 0.000 0.000 0.290 100 I C 0.057 176.174 176.117 -0.000 0.000 1.032 100 I CA -0.896 60.403 61.300 -0.000 0.000 1.073 100 I CB 2.220 40.219 38.000 -0.001 0.000 1.251 100 I HN 0.339 nan 8.210 nan 0.000 0.426 101 R N 5.785 126.285 120.500 -0.000 0.000 2.234 101 R HA 0.422 4.762 4.340 0.000 0.000 0.324 101 R C 0.576 176.876 176.300 -0.000 0.000 1.054 101 R CA -0.228 55.872 56.100 -0.000 0.000 0.912 101 R CB 0.787 31.087 30.300 -0.000 0.000 1.030 101 R HN 0.728 nan 8.270 nan 0.000 0.455 102 I N 3.626 124.196 120.570 -0.000 0.000 2.315 102 I HA -0.225 3.945 4.170 0.000 0.000 0.248 102 I C 2.481 178.597 176.117 -0.001 0.000 1.117 102 I CA 0.994 62.294 61.300 -0.001 0.000 1.404 102 I CB -0.194 37.806 38.000 -0.001 0.000 1.071 102 I HN 0.707 nan 8.210 nan 0.000 0.419 103 R N 0.595 121.095 120.500 -0.000 0.000 2.105 103 R HA -0.181 4.159 4.340 0.000 0.000 0.239 103 R C 2.042 178.341 176.300 -0.000 0.000 1.135 103 R CA 2.179 58.279 56.100 -0.000 0.000 0.967 103 R CB -0.050 30.250 30.300 -0.000 0.000 0.861 103 R HN 0.489 nan 8.270 nan 0.000 0.442 104 T N -5.743 108.811 114.554 -0.000 0.000 2.959 104 T HA 0.257 4.607 4.350 0.000 0.000 0.254 104 T C 1.182 175.882 174.700 -0.000 0.000 1.003 104 T CA 0.385 62.485 62.100 -0.000 0.000 0.950 104 T CB 1.067 69.935 68.868 -0.000 0.000 1.090 104 T HN 0.329 nan 8.240 nan 0.000 0.503 105 G N 1.698 110.498 108.800 -0.001 0.000 2.148 105 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 105 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 105 G C -0.185 174.714 174.900 -0.001 0.000 0.981 105 G CA 0.214 45.314 45.100 -0.001 0.000 0.670 105 G HN 0.685 nan 8.290 nan 0.000 0.528 106 E N -0.107 120.093 120.200 -0.001 0.000 2.409 106 E HA 0.535 4.885 4.350 0.000 0.000 0.257 106 E C 0.325 176.924 176.600 -0.000 0.000 1.150 106 E CA 0.204 56.604 56.400 -0.000 0.000 0.942 106 E CB 0.670 30.369 29.700 -0.000 0.000 0.979 106 E HN 0.285 nan 8.360 nan 0.000 0.447 107 K N 1.353 121.752 120.400 -0.000 0.000 2.498 107 K HA 0.165 4.485 4.320 0.000 0.000 0.254 107 K C -0.567 176.033 176.600 -0.000 0.000 0.933 107 K CA -0.560 55.726 56.287 -0.000 0.000 0.806 107 K CB 0.972 33.471 32.500 -0.000 0.000 1.301 107 K HN 0.548 nan 8.250 nan 0.000 0.432 108 N N 0.731 119.430 118.700 -0.000 0.000 1.424 108 N HA -0.393 4.347 4.740 0.000 0.000 0.147 108 N C 1.102 176.611 175.510 -0.000 0.000 0.709 108 N CA 2.137 55.187 53.050 -0.000 0.000 1.052 108 N CB -1.667 36.820 38.487 -0.000 0.000 1.281 108 N HN 0.705 nan 8.380 nan 0.000 0.478 109 A N 0.567 123.387 122.820 -0.000 0.000 1.894 109 A HA -0.275 4.045 4.320 0.000 0.000 0.220 109 A C 1.820 179.404 177.584 -0.001 0.000 1.237 109 A CA 3.230 55.267 52.037 -0.000 0.000 0.660 109 A CB -1.225 17.774 19.000 -0.001 0.000 0.835 109 A HN 0.736 nan 8.150 nan 0.000 0.461 110 D N -0.885 119.515 120.400 -0.001 0.000 2.263 110 D HA 0.139 4.779 4.640 0.000 0.000 0.208 110 D C 1.747 178.047 176.300 -0.001 0.000 0.971 110 D CA 1.162 55.162 54.000 -0.001 0.000 0.867 110 D CB -0.088 40.712 40.800 -0.001 0.000 0.929 110 D HN 0.506 nan 8.370 nan 0.000 0.492 111 A N -0.725 122.095 122.820 -0.001 0.000 2.275 111 A HA 0.228 4.548 4.320 0.000 0.000 0.212 111 A C 1.680 179.264 177.584 -0.000 0.000 1.201 111 A CA 0.102 52.139 52.037 -0.000 0.000 0.843 111 A CB 0.032 19.032 19.000 -0.000 0.000 0.873 111 A HN 0.189 nan 8.150 nan 0.000 0.492 112 I N -1.466 119.104 120.570 -0.001 0.000 4.124 112 I HA 0.163 4.333 4.170 0.000 0.000 0.311 112 I C 1.834 177.950 176.117 -0.001 0.000 1.259 112 I CA 0.499 61.798 61.300 -0.001 0.000 1.315 112 I CB -0.127 37.873 38.000 -0.001 0.000 1.223 112 I HN 0.294 nan 8.210 nan 0.000 0.441 113 S N 0.000 115.699 115.700 -0.001 0.000 2.498 113 S HA 0.000 4.470 4.470 0.000 0.000 0.327 113 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 113 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517