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 1nmc_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVRM ScKASGYTFT NYNMYWVKQS PGQGLEWIGI DATA SEQUENCE FPGNGDTSYN QKFKDKATLT ADKSSNTAYM QLTSEDSAVY YcARSGGSYF DATA SEQUENCE DYWGQGTTVT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.930 176.000 -0.116 0.000 1.003 1 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 1 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 2 V N 2.297 122.062 119.914 -0.248 0.000 2.599 2 V HA 0.233 4.353 4.120 0.000 0.000 0.300 2 V C 0.242 176.234 176.094 -0.171 0.000 1.034 2 V CA 0.590 62.728 62.300 -0.271 0.000 1.115 2 V CB 0.491 31.841 31.823 -0.789 0.000 0.934 2 V HN 0.771 nan 8.190 nan 0.000 0.485 3 Q N 4.355 124.137 119.800 -0.031 0.000 2.268 3 Q HA 0.576 4.916 4.340 0.000 0.000 0.266 3 Q C -1.858 174.167 176.000 0.041 0.000 1.006 3 Q CA -0.649 55.158 55.803 0.007 0.000 0.824 3 Q CB 1.937 30.671 28.738 -0.007 0.000 1.306 3 Q HN 0.734 nan 8.270 nan 0.000 0.424 4 L N 4.827 126.089 121.223 0.066 0.000 2.342 4 L HA 0.439 4.779 4.340 0.000 0.000 0.276 4 L C -0.647 176.253 176.870 0.049 0.000 0.997 4 L CA -0.760 54.114 54.840 0.056 0.000 0.838 4 L CB 1.539 43.640 42.059 0.070 0.000 1.224 4 L HN 0.549 nan 8.230 nan 0.000 0.416 5 Q N 3.293 123.104 119.800 0.018 0.000 2.307 5 Q HA 0.480 4.820 4.340 0.000 0.000 0.262 5 Q C -1.133 174.883 176.000 0.027 0.000 0.961 5 Q CA -0.722 55.098 55.803 0.028 0.000 0.882 5 Q CB 2.388 31.134 28.738 0.014 0.000 1.264 5 Q HN 0.575 nan 8.270 nan 0.000 0.446 6 Q N 1.051 120.884 119.800 0.055 0.000 2.193 6 Q HA 0.423 4.763 4.340 0.000 0.000 0.246 6 Q C 0.091 176.132 176.000 0.068 0.000 0.959 6 Q CA -0.647 55.200 55.803 0.074 0.000 0.904 6 Q CB 1.550 30.352 28.738 0.106 0.000 1.238 6 Q HN 0.860 nan 8.270 nan 0.000 0.469 7 S N -0.305 115.444 115.700 0.082 0.000 2.617 7 S HA 0.396 4.866 4.470 0.000 0.000 0.255 7 S C 0.492 175.126 174.600 0.057 0.000 1.318 7 S CA -0.393 57.847 58.200 0.066 0.000 0.978 7 S CB 0.419 63.664 63.200 0.075 0.000 0.961 7 S HN 0.684 nan 8.310 nan 0.000 0.582 8 G N -0.585 108.242 108.800 0.045 0.000 2.580 8 G HA2 0.561 4.521 3.960 0.000 0.000 0.278 8 G HA3 0.561 4.521 3.960 0.000 0.000 0.278 8 G C 0.109 175.032 174.900 0.038 0.000 1.212 8 G CA -0.616 44.507 45.100 0.038 0.000 0.939 8 G HN 1.222 nan 8.290 nan 0.000 0.513 9 A N -0.011 122.829 122.820 0.035 0.000 2.531 9 A HA 0.448 4.768 4.320 0.000 0.000 0.236 9 A C 0.218 177.820 177.584 0.029 0.000 1.062 9 A CA 0.186 52.244 52.037 0.036 0.000 0.760 9 A CB 0.183 19.202 19.000 0.032 0.000 0.995 9 A HN 0.502 nan 8.150 nan 0.000 0.501 10 E N 1.611 121.829 120.200 0.031 0.000 2.187 10 E HA 0.480 4.830 4.350 0.000 0.000 0.268 10 E C -1.255 175.359 176.600 0.023 0.000 0.896 10 E CA -0.312 56.100 56.400 0.020 0.000 0.766 10 E CB 1.700 31.405 29.700 0.008 0.000 1.142 10 E HN 0.554 nan 8.360 nan 0.000 0.408 11 L N 2.581 123.814 121.223 0.017 0.000 2.294 11 L HA 0.517 4.857 4.340 0.000 0.000 0.283 11 L C -0.358 176.519 176.870 0.011 0.000 1.015 11 L CA -0.803 54.047 54.840 0.018 0.000 0.831 11 L CB 1.446 43.514 42.059 0.015 0.000 1.217 11 L HN 0.112 nan 8.230 nan 0.000 0.420 12 V N 2.620 122.542 119.914 0.013 0.000 3.040 12 V HA 0.478 4.598 4.120 0.000 0.000 0.312 12 V C -0.396 175.703 176.094 0.009 0.000 1.115 12 V CA -0.891 61.413 62.300 0.007 0.000 0.998 12 V CB 2.970 34.794 31.823 0.001 0.000 1.042 12 V HN 0.538 nan 8.190 nan 0.000 0.433 13 K N 2.884 123.287 120.400 0.004 0.000 2.098 13 K HA 0.557 4.877 4.320 0.000 0.000 0.258 13 K C -2.696 173.907 176.600 0.004 0.000 0.973 13 K CA -2.053 54.237 56.287 0.005 0.000 0.898 13 K CB 1.230 33.731 32.500 0.002 0.000 1.057 13 K HN 0.299 nan 8.250 nan 0.000 0.447 14 P HA 0.038 nan 4.420 nan 0.000 0.264 14 P C 0.093 177.393 177.300 0.001 0.000 1.183 14 P CA 0.950 64.054 63.100 0.007 0.000 0.763 14 P CB 0.637 32.342 31.700 0.008 0.000 0.807 15 G N 1.238 110.037 108.800 -0.001 0.000 2.195 15 G HA2 -0.131 3.829 3.960 0.000 0.000 0.246 15 G HA3 -0.131 3.829 3.960 0.000 0.000 0.246 15 G C 0.445 175.337 174.900 -0.012 0.000 0.984 15 G CA 0.020 45.117 45.100 -0.007 0.000 0.633 15 G HN 0.834 nan 8.290 nan 0.000 0.525 16 A N -0.351 122.462 122.820 -0.012 0.000 2.246 16 A HA 0.894 5.214 4.320 0.000 0.000 0.291 16 A C 0.548 178.115 177.584 -0.028 0.000 1.103 16 A CA 0.747 52.772 52.037 -0.020 0.000 0.844 16 A CB 0.972 19.962 19.000 -0.017 0.000 1.136 16 A HN 1.066 nan 8.150 nan 0.000 0.500 17 S N -1.825 113.851 115.700 -0.039 0.000 2.568 17 S HA 0.671 5.141 4.470 0.000 0.000 0.293 17 S C -1.054 173.508 174.600 -0.064 0.000 1.089 17 S CA -0.471 57.696 58.200 -0.055 0.000 0.945 17 S CB 1.720 64.885 63.200 -0.059 0.000 1.077 17 S HN 0.960 nan 8.310 nan 0.000 0.485 18 V N 1.624 121.486 119.914 -0.087 0.000 3.078 18 V HA 0.765 4.885 4.120 0.000 0.000 0.311 18 V C -1.372 174.651 176.094 -0.117 0.000 1.138 18 V CA -0.904 61.341 62.300 -0.091 0.000 1.007 18 V CB 2.317 34.086 31.823 -0.091 0.000 1.045 18 V HN 0.866 nan 8.190 nan 0.000 0.432 19 R N 5.246 125.688 120.500 -0.097 0.000 2.502 19 R HA 0.701 5.041 4.340 0.000 0.000 0.298 19 R C -0.864 175.416 176.300 -0.033 0.000 1.018 19 R CA -0.522 55.520 56.100 -0.098 0.000 0.899 19 R CB 1.535 31.768 30.300 -0.112 0.000 1.181 19 R HN 0.859 nan 8.270 nan 0.000 0.444 20 M N 1.759 121.338 119.600 -0.035 0.000 2.644 20 M HA 0.641 5.121 4.480 0.000 0.000 0.316 20 M C -0.870 175.537 176.300 0.178 0.000 1.200 20 M CA -0.693 54.641 55.300 0.057 0.000 0.944 20 M CB 2.223 34.837 32.600 0.024 0.000 1.691 20 M HN 0.575 nan 8.290 nan 0.000 0.471 21 S N 0.589 116.409 115.700 0.201 0.000 2.638 21 S HA 0.772 5.242 4.470 0.000 0.000 0.302 21 S C -1.072 173.611 174.600 0.139 0.000 1.096 21 S CA -0.800 57.471 58.200 0.119 0.000 0.953 21 S CB 1.894 65.112 63.200 0.029 0.000 1.107 21 S HN 1.007 nan 8.310 nan 0.000 0.503 22 c N 2.425 121.042 118.600 0.027 0.000 2.660 22 c HA 0.563 5.133 4.570 0.000 0.000 0.336 22 c C -0.667 173.363 174.090 -0.100 0.000 1.058 22 c CA -0.585 55.740 56.329 -0.006 0.000 1.368 22 c CB -0.005 42.468 42.510 -0.062 0.000 1.884 22 c HN 0.943 nan 8.230 nan 0.000 0.454 23 K N 4.091 124.430 120.400 -0.102 0.000 2.285 23 K HA 0.609 4.929 4.320 0.000 0.000 0.286 23 K C 0.206 176.717 176.600 -0.149 0.000 1.072 23 K CA 0.138 56.326 56.287 -0.164 0.000 0.913 23 K CB 1.387 33.811 32.500 -0.126 0.000 1.067 23 K HN 0.879 nan 8.250 nan 0.000 0.479 24 A N 2.746 125.418 122.820 -0.247 0.000 2.293 24 A HA 0.635 4.955 4.320 0.000 0.000 0.302 24 A C -0.728 176.679 177.584 -0.295 0.000 1.119 24 A CA -0.383 51.522 52.037 -0.221 0.000 0.823 24 A CB 0.589 19.426 19.000 -0.270 0.000 1.097 24 A HN 0.787 nan 8.150 nan 0.000 0.491 25 S N -1.043 114.515 115.700 -0.237 0.000 2.565 25 S HA 0.628 5.098 4.470 0.000 0.000 0.274 25 S C 0.216 174.755 174.600 -0.102 0.000 1.144 25 S CA -0.012 58.068 58.200 -0.201 0.000 0.849 25 S CB 0.944 64.071 63.200 -0.122 0.000 1.103 25 S HN 2.598 nan 8.310 nan 0.000 0.455 26 G N 0.181 108.924 108.800 -0.095 0.000 2.157 26 G HA2 -0.125 3.835 3.960 0.000 0.000 0.248 26 G HA3 -0.125 3.835 3.960 0.000 0.000 0.248 26 G C -0.315 174.630 174.900 0.074 0.000 0.979 26 G CA 1.038 46.128 45.100 -0.018 0.000 0.650 26 G HN 2.143 nan 8.290 nan 0.000 0.529 27 Y N -2.833 117.420 120.300 -0.078 0.000 2.713 27 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 27 Y C -0.114 175.817 175.900 0.052 0.000 1.222 27 Y CA -0.854 57.216 58.100 -0.050 0.000 1.061 27 Y CB 0.345 38.688 38.460 -0.197 0.000 1.314 27 Y HN 0.129 nan 8.280 nan 0.000 0.453 28 T N 3.981 118.723 114.554 0.312 0.000 2.987 28 T HA 0.065 4.415 4.350 0.000 0.000 0.288 28 T C 0.630 175.565 174.700 0.392 0.000 0.981 28 T CA -0.037 62.215 62.100 0.255 0.000 1.031 28 T CB -0.525 68.497 68.868 0.257 0.000 0.976 28 T HN 0.625 nan 8.240 nan 0.000 0.612 29 F N 3.917 123.817 119.950 -0.083 0.000 2.111 29 F HA -0.265 4.262 4.527 0.000 0.000 0.300 29 F C 2.544 178.464 175.800 0.200 0.000 1.088 29 F CA 2.314 60.301 58.000 -0.021 0.000 1.243 29 F CB -0.722 38.188 39.000 -0.150 0.000 0.996 29 F HN 0.573 nan 8.300 nan 0.000 0.483 30 T N -2.377 112.266 114.554 0.149 0.000 3.113 30 T HA -0.070 4.280 4.350 0.000 0.000 0.263 30 T C 1.243 175.949 174.700 0.010 0.000 1.143 30 T CA 1.028 63.130 62.100 0.003 0.000 1.090 30 T CB -0.526 68.372 68.868 0.049 0.000 0.922 30 T HN 0.267 nan 8.240 nan 0.000 0.521 31 N N 0.063 118.832 118.700 0.115 0.000 2.236 31 N HA 0.188 4.928 4.740 0.000 0.000 0.196 31 N C -1.022 174.322 175.510 -0.276 0.000 1.114 31 N CA -0.012 53.013 53.050 -0.042 0.000 0.859 31 N CB 0.225 38.669 38.487 -0.072 0.000 0.982 31 N HN 0.502 nan 8.380 nan 0.000 0.493 32 Y N 0.352 120.652 120.300 0.001 0.000 2.462 32 Y HA 0.364 4.914 4.550 0.000 0.000 0.346 32 Y C 0.219 176.009 175.900 -0.183 0.000 0.976 32 Y CA -1.250 56.798 58.100 -0.086 0.000 1.044 32 Y CB 0.997 39.382 38.460 -0.125 0.000 1.230 32 Y HN -0.211 nan 8.280 nan 0.000 0.455 33 N N 2.052 120.669 118.700 -0.137 0.000 2.479 33 N HA 0.180 4.920 4.740 0.000 0.000 0.257 33 N C -0.836 174.402 175.510 -0.455 0.000 1.232 33 N CA -0.024 52.843 53.050 -0.306 0.000 0.920 33 N CB 0.625 38.844 38.487 -0.447 0.000 1.105 33 N HN 0.575 nan 8.380 nan 0.000 0.444 34 M N 3.039 122.431 119.600 -0.346 0.000 2.181 34 M HA 0.348 4.828 4.480 0.000 0.000 0.323 34 M C -1.768 174.339 176.300 -0.323 0.000 1.004 34 M CA -0.506 54.600 55.300 -0.323 0.000 0.941 34 M CB 0.490 33.061 32.600 -0.049 0.000 1.579 34 M HN 0.305 nan 8.290 nan 0.000 0.427 35 Y N 2.766 122.862 120.300 -0.341 0.000 2.453 35 Y HA 0.685 5.235 4.550 -0.000 0.000 0.326 35 Y C -1.063 174.575 175.900 -0.437 0.000 1.186 35 Y CA -0.638 57.293 58.100 -0.282 0.000 1.200 35 Y CB 1.159 39.286 38.460 -0.555 0.000 1.247 35 Y HN 0.676 nan 8.280 nan 0.000 0.482 36 W N 0.411 121.720 121.300 0.014 0.000 2.785 36 W HA 0.748 5.408 4.660 -0.000 0.000 0.333 36 W C -1.466 175.043 176.519 -0.016 0.000 1.062 36 W CA -0.682 56.651 57.345 -0.020 0.000 1.233 36 W CB 1.771 31.192 29.460 -0.066 0.000 1.413 36 W HN 0.132 nan 8.180 nan 0.000 0.489 37 V N 2.476 122.582 119.914 0.320 0.000 2.962 37 V HA 0.537 4.657 4.120 0.000 0.000 0.313 37 V C -0.641 175.620 176.094 0.278 0.000 1.099 37 V CA -1.584 60.899 62.300 0.305 0.000 0.971 37 V CB 2.055 34.139 31.823 0.435 0.000 1.028 37 V HN 0.411 nan 8.190 nan 0.000 0.430 38 K N 2.570 123.041 120.400 0.117 0.000 2.324 38 K HA 0.608 4.928 4.320 0.000 0.000 0.253 38 K C -1.196 175.413 176.600 0.015 0.000 0.932 38 K CA -0.567 55.672 56.287 -0.079 0.000 0.799 38 K CB 2.100 34.489 32.500 -0.184 0.000 1.154 38 K HN 0.805 nan 8.250 nan 0.000 0.425 39 Q N 2.630 122.395 119.800 -0.058 0.000 2.310 39 Q HA 0.335 4.675 4.340 0.000 0.000 0.270 39 Q C -1.617 174.360 176.000 -0.039 0.000 1.025 39 Q CA -0.506 55.320 55.803 0.039 0.000 0.772 39 Q CB 1.732 30.571 28.738 0.169 0.000 1.253 39 Q HN 0.820 nan 8.270 nan 0.000 0.450 40 S N 2.528 118.231 115.700 0.005 0.000 2.651 40 S HA 0.760 5.230 4.470 0.000 0.000 0.279 40 S C -2.881 171.735 174.600 0.026 0.000 1.148 40 S CA -1.428 56.774 58.200 0.003 0.000 0.837 40 S CB 1.534 64.740 63.200 0.012 0.000 1.138 40 S HN 0.454 nan 8.310 nan 0.000 0.478 41 P HA 0.435 nan 4.420 nan 0.000 0.276 41 P C 0.467 177.786 177.300 0.031 0.000 1.230 41 P CA 0.775 63.891 63.100 0.026 0.000 0.776 41 P CB 0.261 31.975 31.700 0.023 0.000 0.888 42 G N 2.054 110.872 108.800 0.030 0.000 2.370 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.293 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.293 42 G C 0.337 175.261 174.900 0.041 0.000 0.992 42 G CA 0.714 45.833 45.100 0.031 0.000 1.247 42 G HN 0.580 nan 8.290 nan 0.000 0.505 43 Q N -1.957 117.872 119.800 0.049 0.000 1.658 43 Q HA 0.365 4.705 4.340 0.000 0.000 0.145 43 Q C 1.683 177.729 176.000 0.077 0.000 0.675 43 Q CA 2.204 58.047 55.803 0.067 0.000 0.719 43 Q CB -0.465 28.321 28.738 0.080 0.000 1.110 43 Q HN 2.399 nan 8.270 nan 0.000 0.333 44 G N 0.750 109.591 108.800 0.068 0.000 2.553 44 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 44 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 44 G C -0.853 174.107 174.900 0.100 0.000 1.277 44 G CA -0.237 44.906 45.100 0.072 0.000 0.910 44 G HN 0.312 nan 8.290 nan 0.000 0.576 45 L N 1.417 122.707 121.223 0.112 0.000 2.290 45 L HA 0.540 4.880 4.340 0.000 0.000 0.284 45 L C 0.382 177.368 176.870 0.193 0.000 1.078 45 L CA -0.151 54.785 54.840 0.159 0.000 0.815 45 L CB 1.012 43.164 42.059 0.155 0.000 1.162 45 L HN 0.584 nan 8.230 nan 0.000 0.435 46 E N 2.492 122.827 120.200 0.225 0.000 2.272 46 E HA 0.161 4.511 4.350 0.000 0.000 0.269 46 E C -1.566 175.200 176.600 0.276 0.000 0.877 46 E CA -0.829 55.742 56.400 0.285 0.000 0.755 46 E CB 2.267 32.193 29.700 0.376 0.000 1.192 46 E HN 0.404 nan 8.360 nan 0.000 0.422 47 W N 4.446 125.843 121.300 0.161 0.000 2.266 47 W HA 0.264 4.924 4.660 0.000 0.000 0.317 47 W C -0.142 176.422 176.519 0.074 0.000 1.310 47 W CA -0.087 57.337 57.345 0.132 0.000 1.207 47 W CB 0.416 29.956 29.460 0.133 0.000 1.199 47 W HN 0.652 nan 8.180 nan 0.000 0.544 48 I N 4.144 124.339 120.570 -0.626 0.000 2.499 48 I HA 0.352 4.522 4.170 0.000 0.000 0.243 48 I C 1.423 177.020 176.117 -0.868 0.000 1.085 48 I CA 0.939 61.830 61.300 -0.682 0.000 1.422 48 I CB -0.386 37.321 38.000 -0.489 0.000 1.165 48 I HN 0.574 nan 8.210 nan 0.000 0.440 49 G N 0.249 108.354 108.800 -1.158 0.000 2.490 49 G HA2 0.438 4.398 3.960 0.000 0.000 0.308 49 G HA3 0.438 4.398 3.960 0.000 0.000 0.308 49 G C -2.058 172.621 174.900 -0.369 0.000 1.286 49 G CA -0.283 44.177 45.100 -1.065 0.000 0.825 49 G HN -0.049 nan 8.290 nan 0.000 0.479 50 I N -0.488 120.040 120.570 -0.069 0.000 2.722 50 I HA 0.839 5.009 4.170 0.000 0.000 0.295 50 I C -1.955 174.245 176.117 0.137 0.000 1.161 50 I CA -0.893 60.561 61.300 0.258 0.000 1.032 50 I CB 2.083 40.412 38.000 0.548 0.000 1.244 50 I HN 0.634 nan 8.210 nan 0.000 0.421 51 F N 8.020 127.988 119.950 0.029 0.000 2.922 51 F HA 0.794 5.321 4.527 0.000 0.000 0.345 51 F C -2.397 173.371 175.800 -0.054 0.000 1.209 51 F CA -0.977 57.024 58.000 0.001 0.000 1.018 51 F CB 2.388 41.425 39.000 0.063 0.000 1.472 51 F HN 0.284 nan 8.300 nan 0.000 0.521 52 P HA 0.222 nan 4.420 nan 0.000 0.489 52 P C 0.537 177.752 177.300 -0.141 0.000 1.217 52 P CA 0.590 63.601 63.100 -0.148 0.000 2.035 52 P CB 1.637 33.099 31.700 -0.397 0.000 1.397 53 G N 2.639 111.332 108.800 -0.179 0.000 2.421 53 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 53 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 53 G C 1.159 175.991 174.900 -0.113 0.000 1.171 53 G CA 1.465 46.492 45.100 -0.121 0.000 0.775 53 G HN 0.424 nan 8.290 nan 0.000 0.543 54 N N -2.123 116.479 118.700 -0.163 0.000 2.118 54 N HA 0.249 4.989 4.740 0.000 0.000 0.226 54 N C 1.225 176.637 175.510 -0.163 0.000 1.305 54 N CA 0.824 53.795 53.050 -0.132 0.000 0.890 54 N CB 0.187 38.601 38.487 -0.122 0.000 1.118 54 N HN 0.641 nan 8.380 nan 0.000 0.511 55 G N 0.176 108.786 108.800 -0.317 0.000 2.141 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.231 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.231 55 G C -0.557 174.076 174.900 -0.446 0.000 0.984 55 G CA 0.105 44.944 45.100 -0.436 0.000 0.660 55 G HN 0.603 nan 8.290 nan 0.000 0.525 56 D N 1.216 121.387 120.400 -0.383 0.000 2.382 56 D HA 0.558 5.198 4.640 0.000 0.000 0.240 56 D C 0.911 177.055 176.300 -0.261 0.000 1.146 56 D CA 1.355 55.216 54.000 -0.231 0.000 0.897 56 D CB 0.790 41.494 40.800 -0.158 0.000 1.197 56 D HN 0.675 nan 8.370 nan 0.000 0.432 57 T N -1.024 113.477 114.554 -0.089 0.000 2.868 57 T HA 0.759 5.109 4.350 0.000 0.000 0.306 57 T C -0.981 173.708 174.700 -0.017 0.000 1.224 57 T CA -0.891 61.177 62.100 -0.054 0.000 1.012 57 T CB 1.327 70.219 68.868 0.040 0.000 1.221 57 T HN 0.205 nan 8.240 nan 0.000 0.499 58 S N 0.137 115.760 115.700 -0.129 0.000 2.537 58 S HA 0.713 5.183 4.470 0.000 0.000 0.271 58 S C -1.928 172.511 174.600 -0.268 0.000 1.148 58 S CA -0.867 57.338 58.200 0.009 0.000 0.868 58 S CB 1.048 64.361 63.200 0.188 0.000 1.115 58 S HN 0.737 nan 8.310 nan 0.000 0.461 59 Y N 0.794 121.138 120.300 0.073 0.000 2.633 59 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 59 Y C 0.293 176.214 175.900 0.035 0.000 1.045 59 Y CA -1.069 57.003 58.100 -0.046 0.000 1.098 59 Y CB 1.010 39.477 38.460 0.011 0.000 1.296 59 Y HN 0.591 nan 8.280 nan 0.000 0.494 60 N N 1.834 120.636 118.700 0.169 0.000 2.458 60 N HA -0.023 4.717 4.740 0.000 0.000 0.270 60 N C 0.936 176.602 175.510 0.259 0.000 1.102 60 N CA 0.161 53.395 53.050 0.306 0.000 0.967 60 N CB 1.313 40.060 38.487 0.433 0.000 1.078 60 N HN 0.846 nan 8.380 nan 0.000 0.471 61 Q N 4.135 124.051 119.800 0.193 0.000 2.173 61 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 61 Q C 1.176 177.184 176.000 0.015 0.000 0.989 61 Q CA 1.775 57.639 55.803 0.102 0.000 0.872 61 Q CB 0.017 28.803 28.738 0.081 0.000 0.909 61 Q HN 0.725 nan 8.270 nan 0.000 0.420 62 K N -0.729 119.643 120.400 -0.046 0.000 2.103 62 K HA -0.146 4.174 4.320 0.000 0.000 0.207 62 K C 1.382 177.692 176.600 -0.482 0.000 1.048 62 K CA 1.570 57.670 56.287 -0.311 0.000 0.930 62 K CB -0.135 32.071 32.500 -0.491 0.000 0.716 62 K HN 0.211 nan 8.250 nan 0.000 0.444 63 F N 0.640 120.622 119.950 0.053 0.000 2.727 63 F HA 0.221 4.748 4.527 -0.000 0.000 0.302 63 F C 0.330 176.112 175.800 -0.029 0.000 1.097 63 F CA -0.433 57.587 58.000 0.034 0.000 1.330 63 F CB 0.344 39.381 39.000 0.061 0.000 1.084 63 F HN -0.202 nan 8.300 nan 0.000 0.578 64 K N 1.275 121.703 120.400 0.047 0.000 2.349 64 K HA 0.209 4.529 4.320 0.000 0.000 0.288 64 K C 0.017 176.538 176.600 -0.131 0.000 1.058 64 K CA 0.466 56.656 56.287 -0.162 0.000 0.953 64 K CB 0.026 32.450 32.500 -0.127 0.000 0.997 64 K HN 0.098 nan 8.250 nan 0.000 0.477 65 D N 1.952 122.248 120.400 -0.173 0.000 1.806 65 D HA -0.151 4.489 4.640 0.000 0.000 0.211 65 D C 0.626 176.881 176.300 -0.075 0.000 0.934 65 D CA 1.064 54.997 54.000 -0.111 0.000 1.050 65 D CB -0.702 40.054 40.800 -0.074 0.000 1.373 65 D HN 0.509 nan 8.370 nan 0.000 0.680 66 K N 1.290 121.670 120.400 -0.033 0.000 2.141 66 K HA 0.457 4.777 4.320 0.000 0.000 0.202 66 K C 0.424 177.017 176.600 -0.012 0.000 1.045 66 K CA 1.444 57.741 56.287 0.016 0.000 0.971 66 K CB 0.283 32.857 32.500 0.123 0.000 0.795 66 K HN 0.215 nan 8.250 nan 0.000 0.459 67 A N -0.363 122.452 122.820 -0.008 0.000 2.330 67 A HA 0.682 5.002 4.320 0.000 0.000 0.329 67 A C -1.033 176.517 177.584 -0.057 0.000 1.135 67 A CA -0.533 51.482 52.037 -0.037 0.000 0.817 67 A CB 1.411 20.419 19.000 0.013 0.000 1.269 67 A HN 0.174 nan 8.150 nan 0.000 0.469 68 T N 2.312 116.842 114.554 -0.039 0.000 2.949 68 T HA 0.437 4.787 4.350 0.000 0.000 0.300 68 T C -1.038 173.665 174.700 0.005 0.000 0.988 68 T CA -0.366 61.749 62.100 0.025 0.000 0.993 68 T CB 0.607 69.449 68.868 -0.043 0.000 0.984 68 T HN 0.350 nan 8.240 nan 0.000 0.442 69 L N 3.151 124.460 121.223 0.143 0.000 2.305 69 L HA 0.746 5.086 4.340 0.000 0.000 0.281 69 L C 0.763 177.589 176.870 -0.074 0.000 1.085 69 L CA 0.255 55.081 54.840 -0.024 0.000 0.813 69 L CB 0.882 42.982 42.059 0.069 0.000 1.157 69 L HN 0.688 nan 8.230 nan 0.000 0.436 70 T N 1.356 115.703 114.554 -0.345 0.000 2.792 70 T HA 0.923 5.273 4.350 0.000 0.000 0.303 70 T C -1.296 173.069 174.700 -0.559 0.000 1.310 70 T CA -0.401 61.454 62.100 -0.409 0.000 1.007 70 T CB 2.430 71.245 68.868 -0.087 0.000 1.335 70 T HN 0.768 nan 8.240 nan 0.000 0.504 71 A N 1.024 123.639 122.820 -0.341 0.000 2.610 71 A HA 0.705 5.025 4.320 0.000 0.000 0.291 71 A C -2.091 175.617 177.584 0.206 0.000 1.086 71 A CA -0.562 51.441 52.037 -0.057 0.000 0.677 71 A CB 1.822 20.755 19.000 -0.111 0.000 1.278 71 A HN 0.648 nan 8.150 nan 0.000 0.414 72 D N 0.368 120.913 120.400 0.242 0.000 2.454 72 D HA 0.353 4.993 4.640 0.000 0.000 0.247 72 D C 0.531 176.934 176.300 0.172 0.000 1.129 72 D CA -0.323 53.805 54.000 0.214 0.000 0.877 72 D CB 1.161 42.103 40.800 0.237 0.000 1.082 72 D HN 0.470 nan 8.370 nan 0.000 0.537 73 K N 0.836 121.385 120.400 0.248 0.000 2.209 73 K HA -0.132 4.188 4.320 0.000 0.000 0.204 73 K C 1.920 178.585 176.600 0.108 0.000 1.048 73 K CA 1.404 57.861 56.287 0.283 0.000 0.940 73 K CB 0.220 32.877 32.500 0.263 0.000 0.729 73 K HN 0.435 nan 8.250 nan 0.000 0.451 74 S N 0.551 116.286 115.700 0.059 0.000 2.345 74 S HA -0.124 4.346 4.470 0.000 0.000 0.219 74 S C 1.986 176.554 174.600 -0.054 0.000 1.031 74 S CA 1.391 59.597 58.200 0.010 0.000 0.984 74 S CB -0.380 62.832 63.200 0.020 0.000 0.874 74 S HN 0.261 nan 8.310 nan 0.000 0.451 75 S N 1.672 117.330 115.700 -0.070 0.000 2.603 75 S HA 0.189 4.659 4.470 0.000 0.000 0.220 75 S C 0.490 174.924 174.600 -0.276 0.000 0.967 75 S CA 0.106 58.232 58.200 -0.124 0.000 0.920 75 S CB -1.087 62.074 63.200 -0.064 0.000 0.773 75 S HN 0.641 nan 8.310 nan 0.000 0.529 76 N N 1.188 119.632 118.700 -0.426 0.000 2.727 76 N HA -0.119 4.621 4.740 0.000 0.000 0.249 76 N C -1.151 173.773 175.510 -0.976 0.000 1.048 76 N CA 0.847 53.297 53.050 -1.000 0.000 0.714 76 N CB -1.284 36.751 38.487 -0.753 0.000 0.959 76 N HN 0.443 nan 8.380 nan 0.000 0.544 77 T N 0.236 114.411 114.554 -0.632 0.000 2.841 77 T HA 0.674 5.024 4.350 0.000 0.000 0.283 77 T C -0.091 174.351 174.700 -0.431 0.000 1.000 77 T CA -0.448 61.351 62.100 -0.501 0.000 0.977 77 T CB 2.185 70.781 68.868 -0.452 0.000 0.979 77 T HN 0.313 nan 8.240 nan 0.000 0.446 78 A N 2.611 125.234 122.820 -0.328 0.000 2.340 78 A HA 0.884 5.204 4.320 0.000 0.000 0.331 78 A C -1.598 175.788 177.584 -0.330 0.000 1.140 78 A CA -0.664 51.296 52.037 -0.128 0.000 0.801 78 A CB 0.765 19.911 19.000 0.242 0.000 1.234 78 A HN 0.803 nan 8.150 nan 0.000 0.469 79 Y N -0.240 120.092 120.300 0.053 0.000 2.605 79 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 79 Y C -0.082 175.583 175.900 -0.392 0.000 1.036 79 Y CA -0.828 57.224 58.100 -0.079 0.000 1.065 79 Y CB 2.357 40.743 38.460 -0.123 0.000 1.288 79 Y HN 0.715 nan 8.280 nan 0.000 0.481 80 M N 2.354 121.697 119.600 -0.428 0.000 2.271 80 M HA 0.389 4.869 4.480 0.000 0.000 0.285 80 M C -1.790 174.264 176.300 -0.409 0.000 1.059 80 M CA -0.347 54.526 55.300 -0.710 0.000 0.940 80 M CB 2.108 33.817 32.600 -1.484 0.000 1.636 80 M HN 0.872 nan 8.290 nan 0.000 0.460 81 Q N 3.401 123.025 119.800 -0.292 0.000 2.297 81 Q HA 0.824 5.164 4.340 0.000 0.000 0.269 81 Q C -2.029 173.850 176.000 -0.202 0.000 1.051 81 Q CA -0.817 54.859 55.803 -0.212 0.000 0.869 81 Q CB 1.866 30.512 28.738 -0.152 0.000 1.346 81 Q HN 0.722 nan 8.270 nan 0.000 0.457 82 L N 1.287 122.507 121.223 -0.004 0.000 2.643 82 L HA 0.426 4.766 4.340 0.000 0.000 0.257 82 L C -0.846 176.035 176.870 0.019 0.000 0.922 82 L CA -0.162 54.684 54.840 0.011 0.000 0.909 82 L CB 1.665 43.728 42.059 0.005 0.000 1.424 82 L HN 0.858 nan 8.230 nan 0.000 0.422 83 T N -1.166 113.408 114.554 0.034 0.000 2.916 83 T HA 0.475 4.825 4.350 0.000 0.000 0.292 83 T C 1.091 175.819 174.700 0.046 0.000 1.055 83 T CA 0.304 62.424 62.100 0.033 0.000 1.009 83 T CB 1.439 70.325 68.868 0.030 0.000 1.118 83 T HN 0.689 nan 8.240 nan 0.000 0.497 84 S N 1.363 117.087 115.700 0.040 0.000 2.465 84 S HA -0.104 4.366 4.470 0.000 0.000 0.241 84 S C 1.399 176.034 174.600 0.058 0.000 1.000 84 S CA 1.272 59.500 58.200 0.045 0.000 0.964 84 S CB -0.591 62.629 63.200 0.034 0.000 0.763 84 S HN 0.807 nan 8.310 nan 0.000 0.512 85 E N 1.375 121.611 120.200 0.059 0.000 2.409 85 E HA -0.030 4.320 4.350 0.000 0.000 0.198 85 E C 0.941 177.606 176.600 0.109 0.000 1.024 85 E CA 0.859 57.302 56.400 0.070 0.000 0.861 85 E CB -0.109 29.627 29.700 0.059 0.000 0.788 85 E HN 0.572 nan 8.360 nan 0.000 0.521 86 D N -0.585 119.891 120.400 0.126 0.000 2.339 86 D HA 0.047 4.687 4.640 0.000 0.000 0.217 86 D C -0.216 176.216 176.300 0.221 0.000 1.050 86 D CA 0.190 54.312 54.000 0.203 0.000 0.856 86 D CB 0.276 41.186 40.800 0.183 0.000 0.922 86 D HN -0.071 nan 8.370 nan 0.000 0.518 87 S N 0.883 116.665 115.700 0.136 0.000 2.498 87 S HA 0.472 4.942 4.470 0.000 0.000 0.281 87 S C 0.401 175.049 174.600 0.080 0.000 1.265 87 S CA -0.251 58.019 58.200 0.116 0.000 1.071 87 S CB 1.148 64.391 63.200 0.073 0.000 0.894 87 S HN 0.370 nan 8.310 nan 0.000 0.491 88 A N 3.216 126.076 122.820 0.066 0.000 2.526 88 A HA 0.658 4.978 4.320 0.000 0.000 0.306 88 A C -1.621 175.880 177.584 -0.139 0.000 1.088 88 A CA -0.681 51.298 52.037 -0.096 0.000 0.600 88 A CB 0.526 19.361 19.000 -0.275 0.000 1.423 88 A HN 0.551 nan 8.150 nan 0.000 0.582 89 V N 0.455 120.201 119.914 -0.280 0.000 2.495 89 V HA 0.609 4.729 4.120 0.000 0.000 0.298 89 V C -1.515 174.333 176.094 -0.410 0.000 1.031 89 V CA -0.268 61.893 62.300 -0.232 0.000 0.871 89 V CB 1.246 32.955 31.823 -0.191 0.000 0.988 89 V HN 0.673 nan 8.190 nan 0.000 0.432 90 Y N 3.798 124.025 120.300 -0.123 0.000 2.364 90 Y HA 0.689 5.239 4.550 -0.000 0.000 0.340 90 Y C -0.494 175.378 175.900 -0.046 0.000 0.975 90 Y CA -0.625 57.482 58.100 0.012 0.000 1.089 90 Y CB 1.635 40.166 38.460 0.119 0.000 1.192 90 Y HN 0.521 nan 8.280 nan 0.000 0.454 91 Y N 1.124 121.644 120.300 0.367 0.000 2.562 91 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 91 Y C -0.196 175.700 175.900 -0.006 0.000 1.025 91 Y CA -1.484 56.766 58.100 0.250 0.000 1.082 91 Y CB 1.744 40.444 38.460 0.400 0.000 1.264 91 Y HN 0.706 nan 8.280 nan 0.000 0.478 92 c N 0.569 119.106 118.600 -0.105 0.000 2.441 92 c HA 1.015 5.585 4.570 0.000 0.000 0.318 92 c C -0.303 173.537 174.090 -0.417 0.000 1.222 92 c CA -0.774 55.125 56.329 -0.716 0.000 1.474 92 c CB 0.035 41.813 42.510 -1.219 0.000 2.125 92 c HN 1.001 nan 8.230 nan 0.000 0.479 93 A N 3.534 126.005 122.820 -0.582 0.000 2.430 93 A HA 0.948 5.268 4.320 0.000 0.000 0.300 93 A C -0.697 176.569 177.584 -0.529 0.000 1.124 93 A CA -0.808 50.836 52.037 -0.655 0.000 0.766 93 A CB 1.421 19.670 19.000 -1.250 0.000 1.328 93 A HN 1.062 nan 8.150 nan 0.000 0.424 94 R N 0.357 120.621 120.500 -0.394 0.000 2.664 94 R HA 0.525 4.865 4.340 0.000 0.000 0.286 94 R C -0.357 175.765 176.300 -0.297 0.000 0.967 94 R CA -0.231 55.653 56.100 -0.361 0.000 0.933 94 R CB 1.514 31.616 30.300 -0.330 0.000 1.146 94 R HN 0.752 nan 8.270 nan 0.000 0.468 95 S N 1.892 117.383 115.700 -0.349 0.000 2.465 95 S HA 0.094 4.564 4.470 0.000 0.000 0.280 95 S C 1.301 175.945 174.600 0.075 0.000 1.232 95 S CA 0.037 58.156 58.200 -0.135 0.000 1.066 95 S CB 0.745 63.805 63.200 -0.234 0.000 0.929 95 S HN 0.775 nan 8.310 nan 0.000 0.494 96 G N 3.753 112.626 108.800 0.121 0.000 2.470 96 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 96 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 96 G C 0.969 175.922 174.900 0.089 0.000 1.121 96 G CA 0.417 45.583 45.100 0.110 0.000 0.766 96 G HN 0.871 nan 8.290 nan 0.000 0.553 97 G N 0.195 109.021 108.800 0.043 0.000 3.518 97 G HA2 0.389 4.349 3.960 0.000 0.000 0.273 97 G HA3 0.389 4.349 3.960 0.000 0.000 0.273 97 G C 0.987 175.762 174.900 -0.207 0.000 1.199 97 G CA 1.133 46.194 45.100 -0.065 0.000 0.899 97 G HN 1.149 nan 8.290 nan 0.000 0.533 98 S N 0.064 115.664 115.700 -0.167 0.000 4.155 98 S HA -0.412 4.058 4.470 0.000 0.000 0.552 98 S C 1.105 175.499 174.600 -0.345 0.000 1.869 98 S CA 1.667 59.548 58.200 -0.532 0.000 4.246 98 S CB -1.681 61.072 63.200 -0.744 0.000 0.245 98 S HN 1.587 nan 8.310 nan 0.000 0.461 99 Y N 1.471 121.617 120.300 -0.256 0.000 2.928 99 Y HA 0.797 5.347 4.550 -0.000 0.000 0.390 99 Y C -0.306 175.538 175.900 -0.094 0.000 1.101 99 Y CA -1.832 56.164 58.100 -0.172 0.000 1.777 99 Y CB -0.562 37.798 38.460 -0.166 0.000 1.720 99 Y HN 0.374 nan 8.280 nan 0.000 0.484 100 F N 2.479 122.468 119.950 0.065 0.000 2.366 100 F HA 0.268 4.795 4.527 -0.000 0.000 0.366 100 F C 0.593 176.422 175.800 0.049 0.000 1.096 100 F CA -2.405 55.596 58.000 0.002 0.000 1.060 100 F CB 1.049 39.899 39.000 -0.250 0.000 1.282 100 F HN 0.323 nan 8.300 nan 0.000 0.450 101 D N 0.979 121.448 120.400 0.116 0.000 2.277 101 D HA -0.110 4.530 4.640 0.000 0.000 0.208 101 D C -0.342 175.671 176.300 -0.477 0.000 0.962 101 D CA 1.141 55.064 54.000 -0.129 0.000 0.865 101 D CB -0.117 40.593 40.800 -0.150 0.000 0.939 101 D HN 0.305 nan 8.370 nan 0.000 0.510 102 Y N -1.385 118.987 120.300 0.120 0.000 2.396 102 Y HA 0.427 4.977 4.550 -0.000 0.000 0.332 102 Y C -0.974 175.034 175.900 0.180 0.000 1.034 102 Y CA -1.295 56.897 58.100 0.154 0.000 1.057 102 Y CB 1.256 39.707 38.460 -0.014 0.000 1.220 102 Y HN -0.222 nan 8.280 nan 0.000 0.440 103 W N 1.050 122.400 121.300 0.085 0.000 2.736 103 W HA 0.766 5.426 4.660 -0.000 0.000 0.355 103 W C 0.409 176.983 176.519 0.092 0.000 1.102 103 W CA -1.285 56.093 57.345 0.054 0.000 1.164 103 W CB 1.172 30.610 29.460 -0.036 0.000 1.422 103 W HN 0.668 nan 8.180 nan 0.000 0.572 104 G N 0.248 109.270 108.800 0.369 0.000 2.522 104 G HA2 0.185 4.145 3.960 0.000 0.000 0.304 104 G HA3 0.185 4.145 3.960 0.000 0.000 0.304 104 G C 0.181 175.330 174.900 0.416 0.000 1.210 104 G CA -0.376 44.897 45.100 0.288 0.000 0.960 104 G HN 0.425 nan 8.290 nan 0.000 0.497 105 Q N -0.466 119.509 119.800 0.292 0.000 2.472 105 Q HA 0.164 4.504 4.340 0.000 0.000 0.208 105 Q C 1.197 177.353 176.000 0.260 0.000 0.958 105 Q CA 0.907 56.891 55.803 0.301 0.000 0.932 105 Q CB 0.083 28.921 28.738 0.166 0.000 1.007 105 Q HN 1.115 nan 8.270 nan 0.000 0.508 106 G N 0.356 109.226 108.800 0.116 0.000 2.719 106 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 106 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 106 G C -0.691 174.154 174.900 -0.090 0.000 1.201 106 G CA -0.367 44.553 45.100 -0.301 0.000 0.768 106 G HN 0.073 nan 8.290 nan 0.000 0.629 107 T N 1.511 116.049 114.554 -0.027 0.000 2.824 107 T HA 0.750 5.100 4.350 0.000 0.000 0.282 107 T C 0.559 175.316 174.700 0.093 0.000 0.993 107 T CA 0.258 62.394 62.100 0.060 0.000 0.967 107 T CB 1.529 70.466 68.868 0.115 0.000 0.960 107 T HN 1.457 nan 8.240 nan 0.000 0.441 108 T N 0.361 114.958 114.554 0.071 0.000 2.799 108 T HA 0.677 5.027 4.350 0.000 0.000 0.286 108 T C -0.291 174.481 174.700 0.121 0.000 0.973 108 T CA -0.669 61.487 62.100 0.093 0.000 1.035 108 T CB 0.715 69.608 68.868 0.043 0.000 0.932 108 T HN 0.272 nan 8.240 nan 0.000 0.469 109 V N 3.873 123.900 119.914 0.188 0.000 2.417 109 V HA 0.504 4.624 4.120 0.000 0.000 0.291 109 V C 0.172 176.338 176.094 0.121 0.000 1.024 109 V CA -0.735 61.651 62.300 0.142 0.000 0.861 109 V CB 1.792 33.706 31.823 0.151 0.000 0.985 109 V HN 1.119 nan 8.190 nan 0.000 0.436 110 T N 4.475 119.074 114.554 0.074 0.000 2.842 110 T HA 0.477 4.827 4.350 0.000 0.000 0.308 110 T C -0.313 174.415 174.700 0.047 0.000 1.041 110 T CA -0.330 61.804 62.100 0.058 0.000 0.964 110 T CB 1.162 70.055 68.868 0.042 0.000 0.972 110 T HN 0.321 nan 8.240 nan 0.000 0.460 111 V N 3.152 123.096 119.914 0.051 0.000 2.427 111 V HA 0.833 4.953 4.120 0.000 0.000 0.286 111 V C 0.266 176.379 176.094 0.032 0.000 1.034 111 V CA -0.195 62.128 62.300 0.039 0.000 0.893 111 V CB 1.380 33.230 31.823 0.045 0.000 0.982 111 V HN 0.992 nan 8.190 nan 0.000 0.452 112 S N 2.024 117.738 115.700 0.023 0.000 2.707 112 S HA 0.287 4.757 4.470 0.000 0.000 0.270 112 S C -0.500 174.108 174.600 0.014 0.000 1.031 112 S CA -0.672 57.539 58.200 0.019 0.000 0.866 112 S CB 1.540 64.752 63.200 0.020 0.000 1.114 112 S HN 0.691 nan 8.310 nan 0.000 0.465 113 S N 0.000 115.707 115.700 0.012 0.000 2.498 113 S HA 0.000 4.470 4.470 0.000 0.000 0.327 113 S CA 0.000 58.205 58.200 0.009 0.000 1.107 113 S CB 0.000 63.204 63.200 0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517