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 1nma_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQPGAE LVKPGASVRM ScKASGYTFT NYNMYWVKQS PGQGLEWIGI DATA SEQUENCE FPGNGDTSYN QKFKDKATLT ADKSSNTAYM QLTSEDSAVY YcARSGGSYF DATA SEQUENCE DYWGQGTTLT VSS 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 0.000 176.539 176.600 -0.101 0.000 1.382 1 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N 2.640 122.409 119.914 -0.242 0.000 2.352 2 V HA 0.091 4.210 4.120 -0.001 0.000 0.253 2 V C 0.168 176.227 176.094 -0.060 0.000 1.083 2 V CA 0.354 62.525 62.300 -0.215 0.000 0.993 2 V CB 0.451 31.840 31.823 -0.723 0.000 1.111 2 V HN 0.352 nan 8.190 nan 0.000 0.490 3 Q N 5.167 124.985 119.800 0.030 0.000 2.340 3 Q HA 0.543 4.883 4.340 -0.001 0.000 0.259 3 Q C -0.840 175.204 176.000 0.073 0.000 0.964 3 Q CA -0.291 55.539 55.803 0.046 0.000 0.900 3 Q CB 1.887 30.641 28.738 0.026 0.000 1.228 3 Q HN 0.655 nan 8.270 nan 0.000 0.449 4 L N 3.346 124.621 121.223 0.086 0.000 2.297 4 L HA 0.337 4.676 4.340 -0.001 0.000 0.277 4 L C -0.248 176.661 176.870 0.066 0.000 1.040 4 L CA -0.503 54.380 54.840 0.072 0.000 0.867 4 L CB 0.542 42.636 42.059 0.059 0.000 1.244 4 L HN 0.498 nan 8.230 nan 0.000 0.433 5 Q N 3.281 123.107 119.800 0.043 0.000 2.288 5 Q HA 0.361 4.701 4.340 -0.001 0.000 0.258 5 Q C -0.736 175.290 176.000 0.043 0.000 0.957 5 Q CA 0.146 55.973 55.803 0.040 0.000 0.919 5 Q CB 1.408 30.158 28.738 0.020 0.000 1.185 5 Q HN 0.489 nan 8.270 nan 0.000 0.408 6 Q N 2.930 122.764 119.800 0.057 0.000 2.289 6 Q HA 0.397 4.737 4.340 -0.001 0.000 0.270 6 Q C -2.386 173.651 176.000 0.061 0.000 1.038 6 Q CA -2.148 53.696 55.803 0.069 0.000 0.812 6 Q CB 2.131 30.919 28.738 0.083 0.000 1.300 6 Q HN 0.482 nan 8.270 nan 0.000 0.427 7 P HA -0.062 nan 4.420 nan 0.000 0.269 7 P C 0.365 177.692 177.300 0.045 0.000 1.217 7 P CA 0.207 63.337 63.100 0.051 0.000 0.783 7 P CB 0.700 32.432 31.700 0.054 0.000 0.898 8 G N 0.552 109.373 108.800 0.036 0.000 2.421 8 G HA2 0.238 4.198 3.960 -0.001 0.000 0.217 8 G HA3 0.238 4.198 3.960 -0.001 0.000 0.217 8 G C 0.440 175.360 174.900 0.033 0.000 1.143 8 G CA 0.878 45.996 45.100 0.030 0.000 0.784 8 G HN 0.912 nan 8.290 nan 0.000 0.541 9 A N -1.225 121.619 122.820 0.039 0.000 2.599 9 A HA 0.750 5.069 4.320 -0.001 0.000 0.290 9 A C -1.805 175.806 177.584 0.045 0.000 1.101 9 A CA -0.564 51.499 52.037 0.044 0.000 0.674 9 A CB 1.638 20.660 19.000 0.036 0.000 1.277 9 A HN 0.017 nan 8.150 nan 0.000 0.419 10 E N -0.511 119.718 120.200 0.048 0.000 2.275 10 E HA 0.635 4.984 4.350 -0.001 0.000 0.270 10 E C -1.998 174.623 176.600 0.035 0.000 0.882 10 E CA -0.287 56.135 56.400 0.036 0.000 0.758 10 E CB 1.958 31.677 29.700 0.032 0.000 1.195 10 E HN 0.612 nan 8.360 nan 0.000 0.419 11 L N 5.034 126.271 121.223 0.024 0.000 2.325 11 L HA 0.702 5.041 4.340 -0.001 0.000 0.281 11 L C -0.939 175.940 176.870 0.014 0.000 1.004 11 L CA -0.720 54.133 54.840 0.022 0.000 0.823 11 L CB 1.279 43.349 42.059 0.019 0.000 1.236 11 L HN 0.483 nan 8.230 nan 0.000 0.415 12 V N 1.477 121.400 119.914 0.015 0.000 3.164 12 V HA 0.768 4.888 4.120 -0.001 0.000 0.313 12 V C -0.817 175.281 176.094 0.007 0.000 1.188 12 V CA -0.957 61.347 62.300 0.007 0.000 1.058 12 V CB 2.146 33.970 31.823 0.002 0.000 1.110 12 V HN 0.624 nan 8.190 nan 0.000 0.453 13 K N 1.653 122.054 120.400 0.001 0.000 2.318 13 K HA 0.668 4.987 4.320 -0.001 0.000 0.249 13 K C -2.895 173.704 176.600 -0.001 0.000 0.942 13 K CA -2.201 54.086 56.287 0.001 0.000 0.808 13 K CB 1.884 34.382 32.500 -0.003 0.000 1.189 13 K HN 0.682 nan 8.250 nan 0.000 0.428 14 P HA 0.040 nan 4.420 nan 0.000 0.267 14 P C 0.335 177.632 177.300 -0.005 0.000 1.209 14 P CA 0.577 63.677 63.100 0.001 0.000 0.763 14 P CB 0.819 32.521 31.700 0.004 0.000 0.816 15 G N 2.069 110.865 108.800 -0.008 0.000 2.241 15 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.244 15 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.244 15 G C 0.598 175.486 174.900 -0.021 0.000 0.998 15 G CA 0.334 45.426 45.100 -0.014 0.000 0.621 15 G HN 0.820 nan 8.290 nan 0.000 0.519 16 A N -0.301 122.506 122.820 -0.021 0.000 2.933 16 A HA 0.801 5.120 4.320 -0.001 0.000 0.186 16 A C 1.033 178.593 177.584 -0.041 0.000 2.018 16 A CA 1.345 53.365 52.037 -0.029 0.000 0.978 16 A CB 0.029 19.014 19.000 -0.025 0.000 1.847 16 A HN 1.777 nan 8.150 nan 0.000 0.825 17 S N -2.485 113.186 115.700 -0.049 0.000 2.649 17 S HA 0.500 4.970 4.470 -0.001 0.000 0.274 17 S C -1.301 173.255 174.600 -0.073 0.000 1.176 17 S CA -0.382 57.778 58.200 -0.067 0.000 0.988 17 S CB 1.009 64.166 63.200 -0.071 0.000 1.071 17 S HN 1.030 nan 8.310 nan 0.000 0.478 18 V N 4.465 124.324 119.914 -0.090 0.000 3.096 18 V HA 0.807 4.927 4.120 -0.001 0.000 0.319 18 V C -0.639 175.383 176.094 -0.120 0.000 1.103 18 V CA -0.772 61.475 62.300 -0.089 0.000 1.016 18 V CB 1.995 33.772 31.823 -0.077 0.000 1.090 18 V HN 0.837 nan 8.190 nan 0.000 0.449 19 R N 3.437 123.879 120.500 -0.097 0.000 2.518 19 R HA 0.399 4.738 4.340 -0.001 0.000 0.296 19 R C -0.996 175.290 176.300 -0.022 0.000 1.080 19 R CA -0.644 55.396 56.100 -0.101 0.000 0.922 19 R CB 1.462 31.690 30.300 -0.120 0.000 1.184 19 R HN 0.760 nan 8.270 nan 0.000 0.445 20 M N 1.286 120.850 119.600 -0.060 0.000 2.226 20 M HA 0.266 4.746 4.480 -0.001 0.000 0.324 20 M C -0.383 176.045 176.300 0.213 0.000 1.112 20 M CA 0.851 56.159 55.300 0.013 0.000 1.176 20 M CB 1.033 33.517 32.600 -0.194 0.000 1.430 20 M HN 0.515 nan 8.290 nan 0.000 0.462 21 S N 0.908 116.751 115.700 0.239 0.000 2.541 21 S HA 0.666 5.135 4.470 -0.001 0.000 0.271 21 S C -1.684 173.026 174.600 0.183 0.000 1.133 21 S CA -1.052 57.229 58.200 0.135 0.000 0.876 21 S CB 1.718 64.978 63.200 0.100 0.000 1.105 21 S HN 0.851 nan 8.310 nan 0.000 0.470 22 c N 3.010 121.649 118.600 0.065 0.000 2.781 22 c HA 0.550 5.120 4.570 -0.001 0.000 0.348 22 c C -0.590 173.477 174.090 -0.039 0.000 1.051 22 c CA -0.656 55.696 56.329 0.038 0.000 1.347 22 c CB -0.512 41.986 42.510 -0.021 0.000 1.846 22 c HN 1.014 nan 8.230 nan 0.000 0.473 23 K N 4.542 124.915 120.400 -0.044 0.000 2.273 23 K HA 0.608 4.928 4.320 -0.001 0.000 0.287 23 K C 0.363 176.942 176.600 -0.034 0.000 1.089 23 K CA -0.011 56.229 56.287 -0.078 0.000 0.909 23 K CB 0.693 33.149 32.500 -0.072 0.000 1.123 23 K HN 0.854 nan 8.250 nan 0.000 0.473 24 A N 3.290 126.092 122.820 -0.029 0.000 2.454 24 A HA 0.233 4.552 4.320 -0.001 0.000 0.260 24 A C -0.251 177.279 177.584 -0.089 0.000 1.106 24 A CA -0.151 51.910 52.037 0.040 0.000 0.780 24 A CB 0.719 19.810 19.000 0.152 0.000 1.044 24 A HN 0.649 nan 8.150 nan 0.000 0.498 25 S N 1.395 117.089 115.700 -0.009 0.000 2.599 25 S HA 0.637 5.107 4.470 -0.001 0.000 0.294 25 S C 0.641 175.248 174.600 0.012 0.000 1.094 25 S CA 0.405 58.575 58.200 -0.049 0.000 0.931 25 S CB 1.167 64.354 63.200 -0.022 0.000 1.093 25 S HN 2.480 nan 8.310 nan 0.000 0.488 26 G N 2.237 111.014 108.800 -0.038 0.000 2.356 26 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.296 26 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.296 26 G C -0.388 174.555 174.900 0.072 0.000 1.022 26 G CA 1.488 46.586 45.100 -0.003 0.000 0.961 26 G HN 1.672 nan 8.290 nan 0.000 0.510 27 Y N -4.193 116.070 120.300 -0.062 0.000 2.895 27 Y HA 0.656 5.205 4.550 -0.000 0.000 0.339 27 Y C 0.014 175.947 175.900 0.055 0.000 1.363 27 Y CA -0.996 57.073 58.100 -0.052 0.000 1.085 27 Y CB 0.148 38.480 38.460 -0.213 0.000 1.500 27 Y HN 0.541 nan 8.280 nan 0.000 0.442 28 T N 0.449 115.135 114.554 0.220 0.000 2.863 28 T HA 0.163 4.513 4.350 -0.001 0.000 0.299 28 T C 0.392 175.238 174.700 0.243 0.000 0.973 28 T CA -0.361 61.856 62.100 0.195 0.000 0.994 28 T CB -0.270 68.761 68.868 0.272 0.000 0.961 28 T HN 0.660 nan 8.240 nan 0.000 0.552 29 F N 3.823 123.651 119.950 -0.204 0.000 2.154 29 F HA -0.151 4.376 4.527 -0.001 0.000 0.301 29 F C 2.095 177.942 175.800 0.078 0.000 1.087 29 F CA 1.610 59.521 58.000 -0.148 0.000 1.274 29 F CB -0.617 38.261 39.000 -0.204 0.000 1.009 29 F HN 0.546 nan 8.300 nan 0.000 0.485 30 T N -0.550 114.056 114.554 0.087 0.000 3.113 30 T HA -0.062 4.287 4.350 -0.001 0.000 0.263 30 T C 0.966 175.628 174.700 -0.063 0.000 1.143 30 T CA 1.092 63.178 62.100 -0.022 0.000 1.090 30 T CB -0.396 68.511 68.868 0.065 0.000 0.922 30 T HN 0.287 nan 8.240 nan 0.000 0.521 31 N N -0.025 118.686 118.700 0.018 0.000 2.205 31 N HA 0.218 4.958 4.740 -0.001 0.000 0.201 31 N C -0.934 174.392 175.510 -0.306 0.000 1.128 31 N CA -0.133 52.849 53.050 -0.112 0.000 0.867 31 N CB 0.375 38.792 38.487 -0.116 0.000 0.996 31 N HN 0.411 nan 8.380 nan 0.000 0.503 32 Y N 0.027 120.299 120.300 -0.047 0.000 2.492 32 Y HA 0.391 4.940 4.550 -0.000 0.000 0.346 32 Y C -0.433 175.341 175.900 -0.209 0.000 0.997 32 Y CA -1.388 56.652 58.100 -0.101 0.000 1.025 32 Y CB 1.119 39.524 38.460 -0.093 0.000 1.263 32 Y HN -0.153 nan 8.280 nan 0.000 0.454 33 N N 2.754 121.364 118.700 -0.149 0.000 2.513 33 N HA 0.189 4.928 4.740 -0.001 0.000 0.268 33 N C -0.558 174.696 175.510 -0.427 0.000 1.180 33 N CA 0.037 52.932 53.050 -0.258 0.000 0.948 33 N CB 0.656 39.011 38.487 -0.220 0.000 1.083 33 N HN 0.518 nan 8.380 nan 0.000 0.455 34 M N 2.028 121.499 119.600 -0.217 0.000 2.318 34 M HA 0.305 4.785 4.480 -0.001 0.000 0.347 34 M C -1.078 175.171 176.300 -0.085 0.000 1.175 34 M CA -0.368 54.802 55.300 -0.216 0.000 1.075 34 M CB 0.629 33.230 32.600 0.001 0.000 1.614 34 M HN 0.382 nan 8.290 nan 0.000 0.456 35 Y N 0.909 121.022 120.300 -0.311 0.000 2.409 35 Y HA 0.368 4.917 4.550 -0.001 0.000 0.343 35 Y C -0.984 174.646 175.900 -0.451 0.000 0.973 35 Y CA -1.494 56.432 58.100 -0.290 0.000 1.064 35 Y CB 1.229 39.359 38.460 -0.550 0.000 1.207 35 Y HN 0.624 nan 8.280 nan 0.000 0.452 36 W N 2.933 124.206 121.300 -0.045 0.000 2.475 36 W HA 0.702 5.361 4.660 -0.000 0.000 0.317 36 W C -0.874 175.587 176.519 -0.096 0.000 1.046 36 W CA -0.836 56.465 57.345 -0.073 0.000 1.215 36 W CB 1.904 31.279 29.460 -0.142 0.000 1.335 36 W HN 0.280 nan 8.180 nan 0.000 0.471 37 V N 5.015 125.112 119.914 0.305 0.000 2.760 37 V HA 0.487 4.607 4.120 -0.001 0.000 0.309 37 V C -0.949 175.365 176.094 0.367 0.000 1.077 37 V CA -1.248 61.234 62.300 0.304 0.000 0.910 37 V CB 1.716 33.770 31.823 0.384 0.000 1.008 37 V HN 0.492 nan 8.190 nan 0.000 0.424 38 K N 5.002 125.550 120.400 0.248 0.000 2.130 38 K HA 0.577 4.896 4.320 -0.001 0.000 0.268 38 K C -0.748 175.939 176.600 0.145 0.000 0.983 38 K CA -0.526 55.843 56.287 0.136 0.000 0.893 38 K CB 1.429 34.030 32.500 0.170 0.000 1.066 38 K HN 0.797 nan 8.250 nan 0.000 0.450 39 Q N 3.084 122.909 119.800 0.042 0.000 2.490 39 Q HA 0.178 4.518 4.340 -0.001 0.000 0.255 39 Q C -1.336 174.672 176.000 0.013 0.000 0.997 39 Q CA -0.588 55.274 55.803 0.098 0.000 0.709 39 Q CB 1.235 30.101 28.738 0.212 0.000 1.255 39 Q HN 0.798 nan 8.270 nan 0.000 0.486 40 S N 2.676 118.400 115.700 0.040 0.000 2.584 40 S HA 0.336 4.805 4.470 -0.001 0.000 0.273 40 S C -1.427 173.196 174.600 0.038 0.000 1.311 40 S CA -0.980 57.240 58.200 0.033 0.000 1.034 40 S CB 0.902 64.147 63.200 0.075 0.000 0.939 40 S HN 0.574 nan 8.310 nan 0.000 0.513 41 P HA -0.088 nan 4.420 nan 0.000 0.218 41 P C 0.704 178.023 177.300 0.032 0.000 1.150 41 P CA 1.798 64.916 63.100 0.030 0.000 0.841 41 P CB -0.321 31.396 31.700 0.028 0.000 0.784 42 G N -0.960 107.861 108.800 0.035 0.000 4.849 42 G HA2 0.340 4.300 3.960 -0.001 0.000 0.247 42 G HA3 0.340 4.300 3.960 -0.001 0.000 0.247 42 G C -0.455 174.466 174.900 0.036 0.000 1.128 42 G CA -0.165 44.954 45.100 0.031 0.000 0.864 42 G HN 0.197 nan 8.290 nan 0.000 0.567 43 Q N -0.654 119.173 119.800 0.044 0.000 2.511 43 Q HA 0.605 4.945 4.340 -0.001 0.000 0.289 43 Q C 0.323 176.358 176.000 0.058 0.000 1.021 43 Q CA -0.943 54.891 55.803 0.052 0.000 0.785 43 Q CB 2.342 31.119 28.738 0.066 0.000 1.472 43 Q HN 0.355 nan 8.270 nan 0.000 0.411 44 G N 0.282 109.117 108.800 0.058 0.000 2.653 44 G HA2 0.393 4.353 3.960 -0.001 0.000 0.265 44 G HA3 0.393 4.353 3.960 -0.001 0.000 0.265 44 G C -0.466 174.494 174.900 0.099 0.000 1.237 44 G CA -0.611 44.526 45.100 0.061 0.000 0.946 44 G HN 0.436 nan 8.290 nan 0.000 0.522 45 L N 0.406 121.694 121.223 0.109 0.000 2.361 45 L HA 0.275 4.615 4.340 -0.001 0.000 0.278 45 L C 0.096 177.093 176.870 0.212 0.000 1.113 45 L CA 0.004 54.944 54.840 0.167 0.000 0.849 45 L CB 0.508 42.670 42.059 0.171 0.000 1.155 45 L HN 0.487 nan 8.230 nan 0.000 0.452 46 E N 3.067 123.421 120.200 0.257 0.000 2.113 46 E HA 0.116 4.466 4.350 -0.001 0.000 0.273 46 E C -1.099 175.710 176.600 0.348 0.000 0.924 46 E CA -0.646 55.948 56.400 0.322 0.000 0.764 46 E CB 1.525 31.455 29.700 0.384 0.000 1.104 46 E HN 0.481 nan 8.360 nan 0.000 0.406 47 W N 5.135 126.537 121.300 0.170 0.000 2.238 47 W HA 0.194 4.854 4.660 -0.001 0.000 0.321 47 W C -0.121 176.414 176.519 0.026 0.000 1.293 47 W CA -0.075 57.340 57.345 0.116 0.000 1.204 47 W CB 0.433 29.971 29.460 0.131 0.000 1.167 47 W HN 0.591 nan 8.180 nan 0.000 0.553 48 I N 4.312 124.466 120.570 -0.694 0.000 2.499 48 I HA 0.346 4.516 4.170 -0.001 0.000 0.243 48 I C 1.444 176.827 176.117 -1.223 0.000 1.085 48 I CA 0.885 61.640 61.300 -0.910 0.000 1.422 48 I CB -0.530 36.992 38.000 -0.797 0.000 1.165 48 I HN 0.578 nan 8.210 nan 0.000 0.440 49 G N 0.141 108.111 108.800 -1.383 0.000 2.606 49 G HA2 0.493 4.453 3.960 -0.001 0.000 0.300 49 G HA3 0.493 4.453 3.960 -0.001 0.000 0.300 49 G C -1.969 172.662 174.900 -0.448 0.000 1.360 49 G CA -0.284 44.120 45.100 -1.161 0.000 0.783 49 G HN -0.037 nan 8.290 nan 0.000 0.484 50 I N -0.654 119.876 120.570 -0.067 0.000 2.785 50 I HA 0.896 5.065 4.170 -0.001 0.000 0.302 50 I C -1.710 174.533 176.117 0.210 0.000 1.069 50 I CA -1.014 60.458 61.300 0.287 0.000 1.045 50 I CB 2.116 40.385 38.000 0.449 0.000 1.236 50 I HN 0.563 nan 8.210 nan 0.000 0.429 51 F N 7.086 127.094 119.950 0.097 0.000 3.012 51 F HA 0.740 5.267 4.527 -0.001 0.000 0.346 51 F C -2.569 173.231 175.800 -0.000 0.000 1.239 51 F CA -1.324 56.703 58.000 0.045 0.000 1.028 51 F CB 1.750 40.805 39.000 0.092 0.000 1.497 51 F HN 0.262 nan 8.300 nan 0.000 0.521 52 P HA 0.272 nan 4.420 nan 0.000 0.507 52 P C -0.195 176.935 177.300 -0.285 0.000 1.183 52 P CA 0.417 63.160 63.100 -0.595 0.000 2.191 52 P CB 1.862 33.108 31.700 -0.757 0.000 1.307 53 G N 0.183 108.838 108.800 -0.242 0.000 3.502 53 G HA2 0.037 3.997 3.960 -0.001 0.000 0.267 53 G HA3 0.037 3.997 3.960 -0.001 0.000 0.267 53 G C 0.737 175.574 174.900 -0.106 0.000 1.090 53 G CA 0.205 45.234 45.100 -0.118 0.000 0.795 53 G HN 0.251 nan 8.290 nan 0.000 0.535 54 N N -1.093 117.521 118.700 -0.143 0.000 1.944 54 N HA 0.049 4.789 4.740 -0.001 0.000 0.255 54 N C 1.401 176.847 175.510 -0.107 0.000 1.272 54 N CA 1.334 54.319 53.050 -0.109 0.000 0.783 54 N CB -0.148 38.265 38.487 -0.123 0.000 1.379 54 N HN 0.485 nan 8.380 nan 0.000 0.517 55 G N 1.696 110.371 108.800 -0.209 0.000 2.175 55 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 55 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 55 G C -0.318 174.529 174.900 -0.087 0.000 0.982 55 G CA 0.448 45.466 45.100 -0.137 0.000 0.641 55 G HN 0.642 nan 8.290 nan 0.000 0.527 56 D N 1.439 121.758 120.400 -0.136 0.000 2.399 56 D HA 0.523 5.163 4.640 -0.001 0.000 0.241 56 D C 0.778 177.068 176.300 -0.017 0.000 1.133 56 D CA 1.228 55.202 54.000 -0.042 0.000 0.890 56 D CB 0.685 41.456 40.800 -0.048 0.000 1.201 56 D HN 0.555 nan 8.370 nan 0.000 0.432 57 T N -0.329 114.274 114.554 0.083 0.000 2.909 57 T HA 0.732 5.082 4.350 -0.001 0.000 0.299 57 T C -0.935 173.756 174.700 -0.015 0.000 1.073 57 T CA -0.985 61.164 62.100 0.081 0.000 0.999 57 T CB 1.406 70.400 68.868 0.210 0.000 1.098 57 T HN 0.211 nan 8.240 nan 0.000 0.477 58 S N 0.921 116.507 115.700 -0.191 0.000 2.546 58 S HA 0.647 5.116 4.470 -0.001 0.000 0.272 58 S C -1.698 172.686 174.600 -0.360 0.000 1.140 58 S CA -0.866 57.284 58.200 -0.083 0.000 0.920 58 S CB 0.841 64.106 63.200 0.109 0.000 1.083 58 S HN 0.697 nan 8.310 nan 0.000 0.476 59 Y N 1.174 121.498 120.300 0.040 0.000 2.509 59 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 59 Y C 0.648 176.556 175.900 0.014 0.000 1.038 59 Y CA -0.963 57.105 58.100 -0.053 0.000 1.089 59 Y CB 1.007 39.468 38.460 0.002 0.000 1.241 59 Y HN 0.555 nan 8.280 nan 0.000 0.468 60 N N 1.453 120.234 118.700 0.135 0.000 2.482 60 N HA -0.034 4.705 4.740 -0.001 0.000 0.260 60 N C 0.982 176.656 175.510 0.272 0.000 1.236 60 N CA 0.257 53.474 53.050 0.277 0.000 0.938 60 N CB 1.089 39.811 38.487 0.392 0.000 1.128 60 N HN 0.910 nan 8.380 nan 0.000 0.448 61 Q N 2.536 122.463 119.800 0.211 0.000 1.998 61 Q HA -0.276 4.064 4.340 -0.001 0.000 0.209 61 Q C 1.494 177.529 176.000 0.059 0.000 1.002 61 Q CA 2.468 58.345 55.803 0.124 0.000 0.858 61 Q CB -0.045 28.751 28.738 0.096 0.000 0.932 61 Q HN 0.734 nan 8.270 nan 0.000 0.416 62 K N -1.112 119.278 120.400 -0.017 0.000 2.097 62 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 62 K C 1.894 178.378 176.600 -0.194 0.000 1.050 62 K CA 1.420 57.612 56.287 -0.157 0.000 0.938 62 K CB -0.503 31.819 32.500 -0.296 0.000 0.718 62 K HN 0.147 nan 8.250 nan 0.000 0.442 63 F N 2.544 122.515 119.950 0.035 0.000 2.269 63 F HA -0.013 4.514 4.527 -0.001 0.000 0.301 63 F C 2.453 178.232 175.800 -0.034 0.000 1.082 63 F CA 0.966 58.975 58.000 0.016 0.000 1.360 63 F CB -0.339 38.683 39.000 0.036 0.000 1.041 63 F HN 0.030 nan 8.300 nan 0.000 0.512 64 K N 0.336 120.813 120.400 0.128 0.000 2.173 64 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 64 K C 1.458 177.961 176.600 -0.161 0.000 1.046 64 K CA 1.926 58.166 56.287 -0.078 0.000 0.929 64 K CB -0.115 32.376 32.500 -0.014 0.000 0.720 64 K HN 0.157 nan 8.250 nan 0.000 0.453 65 D N -0.059 120.294 120.400 -0.078 0.000 2.137 65 D HA -0.076 4.563 4.640 -0.001 0.000 0.202 65 D C 1.654 177.907 176.300 -0.079 0.000 0.970 65 D CA 0.921 54.869 54.000 -0.087 0.000 0.837 65 D CB 0.159 40.920 40.800 -0.064 0.000 0.981 65 D HN 0.096 nan 8.370 nan 0.000 0.475 66 K N 0.205 120.591 120.400 -0.023 0.000 2.314 66 K HA 0.224 4.544 4.320 -0.001 0.000 0.198 66 K C 0.530 177.108 176.600 -0.037 0.000 1.045 66 K CA 0.115 56.399 56.287 -0.005 0.000 0.988 66 K CB 0.737 33.280 32.500 0.072 0.000 0.783 66 K HN -0.013 nan 8.250 nan 0.000 0.484 67 A N 1.339 124.134 122.820 -0.041 0.000 2.331 67 A HA 0.541 4.861 4.320 -0.001 0.000 0.320 67 A C -0.603 176.902 177.584 -0.131 0.000 1.138 67 A CA -0.432 51.553 52.037 -0.086 0.000 0.790 67 A CB 1.056 20.032 19.000 -0.040 0.000 1.206 67 A HN 0.003 nan 8.150 nan 0.000 0.470 68 T N 2.560 117.045 114.554 -0.114 0.000 2.856 68 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 68 T C -0.703 173.998 174.700 0.002 0.000 1.008 68 T CA -0.347 61.728 62.100 -0.041 0.000 0.997 68 T CB 1.020 69.833 68.868 -0.092 0.000 0.992 68 T HN 0.352 nan 8.240 nan 0.000 0.454 69 L N 2.309 123.610 121.223 0.129 0.000 2.331 69 L HA 0.769 5.109 4.340 -0.001 0.000 0.275 69 L C 0.511 177.284 176.870 -0.161 0.000 1.022 69 L CA -0.025 54.772 54.840 -0.073 0.000 0.812 69 L CB 1.863 43.915 42.059 -0.012 0.000 1.257 69 L HN 0.752 nan 8.230 nan 0.000 0.435 70 T N 0.924 115.284 114.554 -0.324 0.000 2.841 70 T HA 0.948 5.298 4.350 -0.001 0.000 0.296 70 T C -1.470 172.967 174.700 -0.438 0.000 1.166 70 T CA -0.596 61.330 62.100 -0.290 0.000 1.007 70 T CB 2.243 71.052 68.868 -0.098 0.000 1.253 70 T HN 0.740 nan 8.240 nan 0.000 0.511 71 A N 1.080 123.816 122.820 -0.140 0.000 2.594 71 A HA 0.628 4.948 4.320 -0.001 0.000 0.296 71 A C -1.993 175.783 177.584 0.319 0.000 1.061 71 A CA -0.636 51.505 52.037 0.173 0.000 0.689 71 A CB 1.656 20.874 19.000 0.365 0.000 1.280 71 A HN 0.676 nan 8.150 nan 0.000 0.406 72 D N 1.602 122.199 120.400 0.328 0.000 2.479 72 D HA 0.295 4.935 4.640 -0.001 0.000 0.247 72 D C 0.881 177.228 176.300 0.078 0.000 1.119 72 D CA -0.313 53.823 54.000 0.227 0.000 0.922 72 D CB 0.587 41.557 40.800 0.284 0.000 1.014 72 D HN 0.474 nan 8.370 nan 0.000 0.510 73 K N 0.652 121.161 120.400 0.181 0.000 2.144 73 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 73 K C 1.655 178.201 176.600 -0.089 0.000 1.047 73 K CA 1.533 57.895 56.287 0.124 0.000 0.927 73 K CB 0.011 32.683 32.500 0.286 0.000 0.716 73 K HN 0.302 nan 8.250 nan 0.000 0.454 74 S N 0.782 116.460 115.700 -0.036 0.000 2.399 74 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 74 S C 1.860 176.385 174.600 -0.125 0.000 1.022 74 S CA 1.529 59.693 58.200 -0.060 0.000 0.983 74 S CB -0.092 63.097 63.200 -0.017 0.000 0.803 74 S HN 0.402 nan 8.310 nan 0.000 0.480 75 S N 0.575 116.183 115.700 -0.153 0.000 2.568 75 S HA 0.251 4.720 4.470 -0.001 0.000 0.232 75 S C 0.135 174.529 174.600 -0.343 0.000 0.975 75 S CA -0.495 57.598 58.200 -0.180 0.000 0.949 75 S CB -0.754 62.397 63.200 -0.082 0.000 0.829 75 S HN 0.494 nan 8.310 nan 0.000 0.479 76 N N 2.180 120.505 118.700 -0.625 0.000 2.707 76 N HA -0.154 4.585 4.740 -0.001 0.000 0.253 76 N C -0.659 174.363 175.510 -0.813 0.000 0.998 76 N CA 0.995 53.264 53.050 -1.301 0.000 0.751 76 N CB -1.516 36.416 38.487 -0.926 0.000 0.920 76 N HN 0.756 nan 8.380 nan 0.000 0.539 77 T N -2.620 111.616 114.554 -0.530 0.000 2.771 77 T HA 0.749 5.099 4.350 -0.001 0.000 0.281 77 T C 0.333 174.900 174.700 -0.222 0.000 0.982 77 T CA -0.657 61.195 62.100 -0.414 0.000 0.978 77 T CB 2.096 70.584 68.868 -0.633 0.000 0.930 77 T HN 0.320 nan 8.240 nan 0.000 0.447 78 A N 2.984 125.782 122.820 -0.038 0.000 2.286 78 A HA 0.804 5.124 4.320 -0.001 0.000 0.286 78 A C -1.059 176.503 177.584 -0.037 0.000 1.097 78 A CA -0.708 51.414 52.037 0.140 0.000 0.821 78 A CB 0.311 19.495 19.000 0.306 0.000 1.076 78 A HN 0.870 nan 8.150 nan 0.000 0.490 79 Y N -1.175 119.218 120.300 0.155 0.000 2.689 79 Y HA 0.705 5.254 4.550 -0.000 0.000 0.333 79 Y C -0.252 175.476 175.900 -0.287 0.000 1.190 79 Y CA -0.714 57.388 58.100 0.004 0.000 1.063 79 Y CB 2.199 40.615 38.460 -0.073 0.000 1.294 79 Y HN 0.736 nan 8.280 nan 0.000 0.466 80 M N 2.153 121.581 119.600 -0.287 0.000 2.274 80 M HA 0.263 4.742 4.480 -0.001 0.000 0.272 80 M C -2.196 173.879 176.300 -0.376 0.000 1.053 80 M CA -0.346 54.627 55.300 -0.546 0.000 0.978 80 M CB 1.965 33.822 32.600 -1.238 0.000 1.836 80 M HN 0.734 nan 8.290 nan 0.000 0.484 81 Q N 4.005 123.642 119.800 -0.271 0.000 2.266 81 Q HA 0.862 5.202 4.340 -0.001 0.000 0.261 81 Q C -2.080 173.797 176.000 -0.206 0.000 0.985 81 Q CA -0.453 55.221 55.803 -0.215 0.000 0.873 81 Q CB 1.973 30.613 28.738 -0.164 0.000 1.306 81 Q HN 0.846 nan 8.270 nan 0.000 0.447 82 L N 0.688 121.900 121.223 -0.018 0.000 2.921 82 L HA 0.462 4.802 4.340 -0.001 0.000 0.261 82 L C -0.764 176.112 176.870 0.009 0.000 0.984 82 L CA -0.484 54.355 54.840 -0.002 0.000 0.951 82 L CB 2.007 44.063 42.059 -0.006 0.000 1.495 82 L HN 0.933 nan 8.230 nan 0.000 0.414 83 T N -3.982 110.588 114.554 0.025 0.000 2.693 83 T HA 0.387 4.737 4.350 -0.001 0.000 0.304 83 T C 0.559 175.281 174.700 0.038 0.000 1.471 83 T CA -0.060 62.054 62.100 0.024 0.000 0.993 83 T CB 1.033 69.911 68.868 0.017 0.000 1.554 83 T HN 0.352 nan 8.240 nan 0.000 0.496 84 S N 0.595 116.314 115.700 0.032 0.000 2.380 84 S HA -0.240 4.229 4.470 -0.001 0.000 0.229 84 S C 1.784 176.413 174.600 0.049 0.000 1.050 84 S CA 2.239 60.461 58.200 0.037 0.000 1.100 84 S CB -0.801 62.416 63.200 0.027 0.000 0.984 84 S HN 0.944 nan 8.310 nan 0.000 0.434 85 E N 2.478 122.705 120.200 0.044 0.000 2.331 85 E HA -0.173 4.177 4.350 -0.001 0.000 0.199 85 E C 0.424 177.074 176.600 0.082 0.000 1.008 85 E CA 1.279 57.710 56.400 0.052 0.000 0.843 85 E CB -0.242 29.479 29.700 0.035 0.000 0.761 85 E HN 0.743 nan 8.360 nan 0.000 0.507 86 D N -0.373 120.087 120.400 0.100 0.000 3.010 86 D HA 0.096 4.736 4.640 -0.001 0.000 0.347 86 D C -0.814 175.594 176.300 0.180 0.000 1.340 86 D CA -0.334 53.765 54.000 0.165 0.000 0.858 86 D CB 0.319 41.228 40.800 0.182 0.000 1.111 86 D HN -0.146 nan 8.370 nan 0.000 0.482 87 S N 0.409 116.188 115.700 0.131 0.000 2.410 87 S HA 0.693 5.163 4.470 -0.001 0.000 0.304 87 S C -0.107 174.553 174.600 0.101 0.000 1.095 87 S CA -0.470 57.803 58.200 0.121 0.000 1.089 87 S CB 1.452 64.697 63.200 0.076 0.000 0.968 87 S HN 0.671 nan 8.310 nan 0.000 0.480 88 A N 3.215 126.093 122.820 0.098 0.000 2.594 88 A HA 0.869 5.189 4.320 -0.001 0.000 0.307 88 A C -1.458 175.993 177.584 -0.223 0.000 1.203 88 A CA -0.669 51.321 52.037 -0.078 0.000 0.644 88 A CB 0.663 19.559 19.000 -0.173 0.000 1.349 88 A HN 0.525 nan 8.150 nan 0.000 0.510 89 V N -0.057 119.606 119.914 -0.418 0.000 2.680 89 V HA 0.639 4.758 4.120 -0.001 0.000 0.309 89 V C -1.491 174.171 176.094 -0.720 0.000 1.052 89 V CA -0.384 61.673 62.300 -0.405 0.000 0.908 89 V CB 1.280 32.985 31.823 -0.196 0.000 1.001 89 V HN 0.703 nan 8.190 nan 0.000 0.431 90 Y N 2.584 122.860 120.300 -0.039 0.000 2.485 90 Y HA 0.761 5.311 4.550 -0.000 0.000 0.345 90 Y C -0.727 175.162 175.900 -0.017 0.000 0.998 90 Y CA -0.848 57.312 58.100 0.100 0.000 1.059 90 Y CB 1.988 40.551 38.460 0.172 0.000 1.234 90 Y HN 0.531 nan 8.280 nan 0.000 0.461 91 Y N 0.527 121.038 120.300 0.353 0.000 2.545 91 Y HA 0.622 5.172 4.550 -0.001 0.000 0.348 91 Y C -0.226 175.607 175.900 -0.112 0.000 1.002 91 Y CA -1.400 56.802 58.100 0.170 0.000 1.039 91 Y CB 1.717 40.294 38.460 0.195 0.000 1.271 91 Y HN 0.772 nan 8.280 nan 0.000 0.467 92 c N 0.525 118.967 118.600 -0.264 0.000 2.454 92 c HA 1.052 5.622 4.570 -0.001 0.000 0.336 92 c C -0.121 173.741 174.090 -0.380 0.000 1.189 92 c CA -0.774 55.100 56.329 -0.758 0.000 1.877 92 c CB 0.596 42.458 42.510 -1.080 0.000 2.348 92 c HN 1.053 nan 8.230 nan 0.000 0.508 93 A N 1.821 124.353 122.820 -0.479 0.000 2.609 93 A HA 0.982 5.301 4.320 -0.001 0.000 0.291 93 A C -0.999 176.296 177.584 -0.481 0.000 1.096 93 A CA -0.958 50.773 52.037 -0.511 0.000 0.684 93 A CB 1.319 19.804 19.000 -0.859 0.000 1.282 93 A HN 1.130 nan 8.150 nan 0.000 0.412 94 R N 0.009 120.249 120.500 -0.433 0.000 2.750 94 R HA 0.768 5.108 4.340 -0.001 0.000 0.281 94 R C -0.452 175.596 176.300 -0.420 0.000 0.972 94 R CA -0.289 55.498 56.100 -0.521 0.000 0.912 94 R CB 1.706 31.738 30.300 -0.446 0.000 1.187 94 R HN 0.726 nan 8.270 nan 0.000 0.464 95 S N 0.193 115.582 115.700 -0.519 0.000 2.632 95 S HA 0.275 4.745 4.470 -0.001 0.000 0.271 95 S C 1.212 175.807 174.600 -0.008 0.000 1.260 95 S CA -0.482 57.649 58.200 -0.116 0.000 1.010 95 S CB 1.492 64.681 63.200 -0.018 0.000 0.965 95 S HN 0.851 nan 8.310 nan 0.000 0.534 96 G N 0.165 108.999 108.800 0.058 0.000 2.535 96 G HA2 0.104 4.064 3.960 -0.001 0.000 0.218 96 G HA3 0.104 4.064 3.960 -0.001 0.000 0.218 96 G C 0.966 175.910 174.900 0.074 0.000 1.122 96 G CA 0.270 45.416 45.100 0.078 0.000 0.769 96 G HN 0.944 nan 8.290 nan 0.000 0.549 97 G N -0.731 108.072 108.800 0.006 0.000 3.088 97 G HA2 0.258 4.217 3.960 -0.001 0.000 0.212 97 G HA3 0.258 4.217 3.960 -0.001 0.000 0.212 97 G C 0.869 175.633 174.900 -0.227 0.000 1.173 97 G CA 0.689 45.720 45.100 -0.115 0.000 0.779 97 G HN 0.278 nan 8.290 nan 0.000 0.540 98 S N -0.976 114.594 115.700 -0.216 0.000 3.477 98 S HA -0.253 4.217 4.470 -0.001 0.000 0.357 98 S C 0.384 174.878 174.600 -0.177 0.000 1.083 98 S CA 1.706 59.623 58.200 -0.473 0.000 1.042 98 S CB -1.526 61.331 63.200 -0.571 0.000 0.911 98 S HN 1.889 nan 8.310 nan 0.000 0.490 99 Y N -4.714 115.490 120.300 -0.160 0.000 4.984 99 Y HA 0.239 4.788 4.550 -0.000 0.000 0.257 99 Y C -1.399 174.473 175.900 -0.047 0.000 1.267 99 Y CA -1.062 56.972 58.100 -0.111 0.000 2.010 99 Y CB -1.601 36.791 38.460 -0.112 0.000 1.494 99 Y HN 0.117 nan 8.280 nan 0.000 0.692 100 F N 2.903 122.909 119.950 0.094 0.000 2.500 100 F HA 0.493 5.019 4.527 -0.000 0.000 0.349 100 F C 0.695 176.551 175.800 0.093 0.000 1.127 100 F CA -1.754 56.243 58.000 -0.005 0.000 0.998 100 F CB 1.368 40.205 39.000 -0.271 0.000 1.237 100 F HN 0.204 nan 8.300 nan 0.000 0.439 101 D N 0.650 121.130 120.400 0.134 0.000 2.301 101 D HA -0.027 4.613 4.640 -0.001 0.000 0.206 101 D C -0.295 175.808 176.300 -0.328 0.000 0.979 101 D CA 0.920 54.888 54.000 -0.053 0.000 0.874 101 D CB -0.017 40.731 40.800 -0.088 0.000 0.968 101 D HN 0.302 nan 8.370 nan 0.000 0.510 102 Y N -1.413 118.963 120.300 0.127 0.000 2.457 102 Y HA 0.465 5.014 4.550 -0.001 0.000 0.343 102 Y C -0.969 175.035 175.900 0.173 0.000 0.994 102 Y CA -1.199 56.991 58.100 0.150 0.000 1.031 102 Y CB 1.563 39.991 38.460 -0.053 0.000 1.246 102 Y HN -0.224 nan 8.280 nan 0.000 0.449 103 W N 0.823 122.176 121.300 0.088 0.000 2.799 103 W HA 0.719 5.379 4.660 -0.000 0.000 0.349 103 W C 0.358 176.952 176.519 0.125 0.000 1.100 103 W CA -1.218 56.173 57.345 0.076 0.000 1.174 103 W CB 1.418 30.877 29.460 -0.002 0.000 1.427 103 W HN 0.672 nan 8.180 nan 0.000 0.547 104 G N 0.460 109.465 108.800 0.342 0.000 2.563 104 G HA2 0.198 4.158 3.960 -0.001 0.000 0.283 104 G HA3 0.198 4.158 3.960 -0.001 0.000 0.283 104 G C 0.339 175.454 174.900 0.359 0.000 1.309 104 G CA -0.165 45.095 45.100 0.266 0.000 1.022 104 G HN 0.444 nan 8.290 nan 0.000 0.501 105 Q N -0.701 119.227 119.800 0.213 0.000 2.084 105 Q HA 0.220 4.559 4.340 -0.001 0.000 0.202 105 Q C 1.304 177.373 176.000 0.114 0.000 0.978 105 Q CA 1.617 57.526 55.803 0.177 0.000 0.844 105 Q CB -0.463 28.331 28.738 0.093 0.000 0.898 105 Q HN 1.466 nan 8.270 nan 0.000 0.426 106 G N -0.651 108.067 108.800 -0.137 0.000 3.434 106 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.686 106 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.686 106 G C -0.643 174.116 174.900 -0.235 0.000 1.099 106 G CA -0.120 44.589 45.100 -0.651 0.000 0.931 106 G HN 0.209 nan 8.290 nan 0.000 0.520 107 T N 1.616 116.088 114.554 -0.138 0.000 2.807 107 T HA 0.728 5.078 4.350 -0.001 0.000 0.279 107 T C 0.625 175.350 174.700 0.041 0.000 0.993 107 T CA 0.274 62.380 62.100 0.010 0.000 0.970 107 T CB 0.869 69.795 68.868 0.097 0.000 0.950 107 T HN 0.835 nan 8.240 nan 0.000 0.441 108 T N 5.633 120.210 114.554 0.038 0.000 2.780 108 T HA 0.404 4.753 4.350 -0.001 0.000 0.294 108 T C -0.322 174.442 174.700 0.106 0.000 0.949 108 T CA -0.547 61.584 62.100 0.052 0.000 1.074 108 T CB 0.621 69.504 68.868 0.026 0.000 0.910 108 T HN 0.378 nan 8.240 nan 0.000 0.501 109 L N 5.048 126.372 121.223 0.168 0.000 2.255 109 L HA 0.423 4.763 4.340 -0.001 0.000 0.289 109 L C -0.094 176.849 176.870 0.121 0.000 1.046 109 L CA 0.044 54.997 54.840 0.189 0.000 0.816 109 L CB 0.298 42.587 42.059 0.382 0.000 1.197 109 L HN 0.711 nan 8.230 nan 0.000 0.427 110 T N 3.820 118.421 114.554 0.079 0.000 2.809 110 T HA 0.603 4.953 4.350 -0.001 0.000 0.284 110 T C -0.324 174.403 174.700 0.046 0.000 0.992 110 T CA -0.643 61.492 62.100 0.058 0.000 0.957 110 T CB 1.354 70.248 68.868 0.042 0.000 0.942 110 T HN 0.216 nan 8.240 nan 0.000 0.439 111 V N 2.545 122.487 119.914 0.045 0.000 2.539 111 V HA 0.805 4.924 4.120 -0.001 0.000 0.292 111 V C 0.215 176.325 176.094 0.026 0.000 1.045 111 V CA -0.487 61.832 62.300 0.032 0.000 0.945 111 V CB 1.454 33.297 31.823 0.033 0.000 0.993 111 V HN 1.041 nan 8.190 nan 0.000 0.464 112 S N 1.576 117.288 115.700 0.019 0.000 2.596 112 S HA 0.707 5.176 4.470 -0.001 0.000 0.270 112 S C -0.638 173.968 174.600 0.011 0.000 1.155 112 S CA -0.646 57.564 58.200 0.016 0.000 0.827 112 S CB 2.272 65.481 63.200 0.016 0.000 1.130 112 S HN 0.768 nan 8.310 nan 0.000 0.467 113 S N 0.000 115.706 115.700 0.010 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 113 S CA 0.000 58.204 58.200 0.007 0.000 1.107 113 S CB 0.000 63.204 63.200 0.006 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517