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 1yzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG SVQAGGSLRL ScAVSGSTYS PcTTGWVRQA PGKGLEWVSS DATA SEQUENCE ISSPGTIYYQ DSVKGRFTIS RDNAKNTVYL QMNSLQREDT GMYYcQIQcG DATA SEQUENCE XXSIREYWGQ GTQVTVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 V N 1.533 121.364 119.914 -0.138 0.000 2.694 2 V HA 0.458 4.578 4.120 0.000 0.000 0.306 2 V C 0.557 176.522 176.094 -0.214 0.000 1.054 2 V CA 1.538 63.627 62.300 -0.351 0.000 1.161 2 V CB 0.302 31.487 31.823 -1.063 0.000 0.916 2 V HN 0.549 nan 8.190 nan 0.000 0.490 3 Q N 4.663 124.357 119.800 -0.176 0.000 2.268 3 Q HA 0.703 5.043 4.340 0.000 0.000 0.266 3 Q C -1.516 174.434 176.000 -0.084 0.000 1.006 3 Q CA -0.720 55.037 55.803 -0.078 0.000 0.824 3 Q CB 1.743 30.456 28.738 -0.040 0.000 1.306 3 Q HN 0.633 nan 8.270 nan 0.000 0.424 4 L N 1.694 122.892 121.223 -0.041 0.000 2.294 4 L HA 0.682 5.022 4.340 0.000 0.000 0.283 4 L C -0.322 176.538 176.870 -0.018 0.000 1.015 4 L CA -1.011 53.796 54.840 -0.055 0.000 0.831 4 L CB 1.705 43.724 42.059 -0.066 0.000 1.217 4 L HN 0.554 nan 8.230 nan 0.000 0.420 5 V N 1.788 121.685 119.914 -0.027 0.000 2.394 5 V HA 0.523 4.643 4.120 0.000 0.000 0.282 5 V C 0.172 176.271 176.094 0.009 0.000 1.031 5 V CA -0.638 61.662 62.300 -0.000 0.000 0.881 5 V CB 1.535 33.357 31.823 -0.002 0.000 0.982 5 V HN 0.718 nan 8.190 nan 0.000 0.451 6 E N 2.431 122.655 120.200 0.041 0.000 2.235 6 E HA 0.881 5.231 4.350 0.000 0.000 0.265 6 E C -0.275 176.370 176.600 0.075 0.000 0.940 6 E CA -0.698 55.754 56.400 0.087 0.000 0.819 6 E CB 2.374 32.155 29.700 0.134 0.000 1.206 6 E HN 1.035 nan 8.360 nan 0.000 0.409 7 S N -1.535 114.218 115.700 0.089 0.000 2.661 7 S HA 0.765 5.235 4.470 0.000 0.000 0.268 7 S C 0.936 175.553 174.600 0.029 0.000 1.162 7 S CA -0.290 57.939 58.200 0.050 0.000 0.817 7 S CB 1.157 64.382 63.200 0.040 0.000 1.141 7 S HN 1.755 nan 8.310 nan 0.000 0.477 8 G N -0.404 108.397 108.800 0.001 0.000 2.258 8 G HA2 0.007 3.967 3.960 0.000 0.000 0.233 8 G HA3 0.007 3.967 3.960 0.000 0.000 0.233 8 G C 0.769 175.627 174.900 -0.069 0.000 1.006 8 G CA 0.285 45.364 45.100 -0.034 0.000 0.620 8 G HN 1.688 nan 8.290 nan 0.000 0.511 9 G N -0.058 108.706 108.800 -0.060 0.000 2.699 9 G HA2 0.693 4.653 3.960 0.000 0.000 0.246 9 G HA3 0.693 4.653 3.960 0.000 0.000 0.246 9 G C 0.591 175.463 174.900 -0.046 0.000 1.219 9 G CA 1.066 46.124 45.100 -0.070 0.000 0.866 9 G HN 1.845 nan 8.290 nan 0.000 0.572 10 G N -1.441 107.335 108.800 -0.041 0.000 2.337 10 G HA2 0.537 4.498 3.960 0.000 0.000 0.298 10 G HA3 0.537 4.498 3.960 0.000 0.000 0.298 10 G C -0.404 174.484 174.900 -0.020 0.000 1.335 10 G CA 0.054 45.139 45.100 -0.024 0.000 0.875 10 G HN 1.496 nan 8.290 nan 0.000 0.579 11 S N -1.205 114.489 115.700 -0.010 0.000 2.565 11 S HA 0.784 5.254 4.470 0.000 0.000 0.274 11 S C -0.089 174.504 174.600 -0.012 0.000 1.309 11 S CA -0.541 57.657 58.200 -0.004 0.000 1.043 11 S CB 1.797 64.998 63.200 0.002 0.000 0.939 11 S HN 1.393 nan 8.310 nan 0.000 0.504 12 V N 1.211 121.120 119.914 -0.008 0.000 3.114 12 V HA 0.389 4.509 4.120 0.000 0.000 0.308 12 V C -0.565 175.527 176.094 -0.003 0.000 1.168 12 V CA -1.068 61.225 62.300 -0.012 0.000 1.015 12 V CB 2.422 34.231 31.823 -0.024 0.000 1.050 12 V HN 0.949 nan 8.190 nan 0.000 0.433 13 Q N 1.195 120.992 119.800 -0.005 0.000 2.296 13 Q HA 0.591 4.931 4.340 0.000 0.000 0.262 13 Q C 0.512 176.513 176.000 0.003 0.000 0.981 13 Q CA -0.079 55.724 55.803 -0.000 0.000 0.905 13 Q CB 0.902 29.638 28.738 -0.003 0.000 1.186 13 Q HN 1.388 nan 8.270 nan 0.000 0.399 14 A N 1.683 124.508 122.820 0.009 0.000 2.519 14 A HA 0.387 4.707 4.320 0.000 0.000 0.275 14 A C 1.466 179.056 177.584 0.010 0.000 1.082 14 A CA 0.765 52.810 52.037 0.014 0.000 0.841 14 A CB -1.269 17.741 19.000 0.016 0.000 0.984 14 A HN 1.859 nan 8.150 nan 0.000 0.531 15 G N 1.402 110.209 108.800 0.012 0.000 2.227 15 G HA2 0.107 4.067 3.960 0.000 0.000 0.168 15 G HA3 0.107 4.067 3.960 0.000 0.000 0.168 15 G C 0.742 175.643 174.900 0.001 0.000 1.006 15 G CA 0.148 45.252 45.100 0.008 0.000 0.684 15 G HN 1.649 nan 8.290 nan 0.000 0.489 16 G N -0.109 108.689 108.800 -0.004 0.000 2.508 16 G HA2 0.603 4.563 3.960 0.000 0.000 0.278 16 G HA3 0.603 4.563 3.960 0.000 0.000 0.278 16 G C 0.156 175.040 174.900 -0.026 0.000 1.389 16 G CA 0.726 45.816 45.100 -0.016 0.000 1.050 16 G HN 1.176 nan 8.290 nan 0.000 0.522 17 S N -1.840 113.834 115.700 -0.043 0.000 2.600 17 S HA 0.815 5.285 4.470 0.000 0.000 0.300 17 S C -0.907 173.636 174.600 -0.096 0.000 1.087 17 S CA -0.705 57.455 58.200 -0.066 0.000 0.965 17 S CB 0.990 64.154 63.200 -0.059 0.000 1.089 17 S HN 0.481 nan 8.310 nan 0.000 0.496 18 L N 1.907 123.044 121.223 -0.142 0.000 2.622 18 L HA 0.607 4.947 4.340 0.000 0.000 0.258 18 L C -0.893 175.843 176.870 -0.223 0.000 0.996 18 L CA -0.691 54.041 54.840 -0.179 0.000 0.858 18 L CB 2.490 44.414 42.059 -0.226 0.000 1.449 18 L HN 0.702 nan 8.230 nan 0.000 0.411 19 R N 2.170 122.553 120.500 -0.196 0.000 2.510 19 R HA 0.642 4.982 4.340 0.000 0.000 0.294 19 R C -1.861 174.344 176.300 -0.157 0.000 1.056 19 R CA -0.531 55.458 56.100 -0.185 0.000 0.918 19 R CB 1.368 31.602 30.300 -0.111 0.000 1.187 19 R HN 0.521 nan 8.270 nan 0.000 0.437 20 L N 2.830 123.894 121.223 -0.265 0.000 2.343 20 L HA 0.571 4.911 4.340 0.000 0.000 0.275 20 L C 0.061 176.945 176.870 0.023 0.000 1.056 20 L CA -0.799 53.913 54.840 -0.213 0.000 0.804 20 L CB 1.860 43.577 42.059 -0.570 0.000 1.203 20 L HN 0.681 nan 8.230 nan 0.000 0.440 21 S N 0.237 116.036 115.700 0.165 0.000 2.542 21 S HA 0.505 4.975 4.470 0.000 0.000 0.293 21 S C -0.847 173.859 174.600 0.177 0.000 1.089 21 S CA -0.833 57.445 58.200 0.129 0.000 0.961 21 S CB 1.847 65.104 63.200 0.095 0.000 1.062 21 S HN 0.707 nan 8.310 nan 0.000 0.483 22 c N 3.309 121.921 118.600 0.020 0.000 2.437 22 c HA 0.790 5.360 4.570 0.000 0.000 0.307 22 c C 0.596 174.587 174.090 -0.166 0.000 1.093 22 c CA -0.262 56.007 56.329 -0.101 0.000 1.463 22 c CB -1.322 40.977 42.510 -0.352 0.000 1.926 22 c HN 1.126 nan 8.230 nan 0.000 0.420 23 A N 4.737 127.490 122.820 -0.112 0.000 2.388 23 A HA 0.650 4.970 4.320 0.000 0.000 0.257 23 A C -0.373 177.144 177.584 -0.111 0.000 1.095 23 A CA -0.110 51.863 52.037 -0.106 0.000 0.791 23 A CB 0.506 19.470 19.000 -0.059 0.000 1.029 23 A HN 0.997 nan 8.150 nan 0.000 0.489 24 V N 2.865 122.709 119.914 -0.116 0.000 2.443 24 V HA 0.551 4.671 4.120 0.000 0.000 0.293 24 V C -0.001 176.025 176.094 -0.113 0.000 1.021 24 V CA -0.257 61.966 62.300 -0.128 0.000 0.848 24 V CB 1.242 32.976 31.823 -0.147 0.000 0.998 24 V HN 1.070 nan 8.190 nan 0.000 0.424 25 S N 2.753 118.386 115.700 -0.112 0.000 2.536 25 S HA 1.024 5.494 4.470 0.000 0.000 0.298 25 S C -0.015 174.515 174.600 -0.117 0.000 1.083 25 S CA -0.152 57.989 58.200 -0.097 0.000 0.995 25 S CB 2.108 65.267 63.200 -0.068 0.000 1.058 25 S HN 2.044 nan 8.310 nan 0.000 0.488 26 G N 0.002 108.738 108.800 -0.107 0.000 2.384 26 G HA2 0.431 4.391 3.960 0.000 0.000 0.668 26 G HA3 0.431 4.391 3.960 0.000 0.000 0.668 26 G C -0.322 174.499 174.900 -0.133 0.000 1.280 26 G CA -0.501 44.535 45.100 -0.108 0.000 0.992 26 G HN 1.664 nan 8.290 nan 0.000 0.512 27 S N -1.044 114.583 115.700 -0.120 0.000 2.399 27 S HA 0.652 5.122 4.470 0.000 0.000 0.301 27 S C 1.163 175.727 174.600 -0.060 0.000 1.093 27 S CA 0.980 59.050 58.200 -0.216 0.000 1.077 27 S CB 0.995 63.981 63.200 -0.357 0.000 0.980 27 S HN 1.851 nan 8.310 nan 0.000 0.494 28 T N 1.852 116.352 114.554 -0.090 0.000 3.057 28 T HA 0.077 4.427 4.350 0.000 0.000 0.254 28 T C 0.467 175.281 174.700 0.191 0.000 1.094 28 T CA 0.804 62.925 62.100 0.036 0.000 1.088 28 T CB -0.734 68.114 68.868 -0.034 0.000 0.934 28 T HN 0.723 nan 8.240 nan 0.000 0.497 29 Y N 1.070 121.358 120.300 -0.019 0.000 4.819 29 Y HA -0.206 4.344 4.550 0.000 0.000 0.230 29 Y C 0.521 176.419 175.900 -0.004 0.000 1.009 29 Y CA 0.973 59.069 58.100 -0.007 0.000 1.971 29 Y CB -1.923 36.539 38.460 0.004 0.000 1.587 29 Y HN 0.390 nan 8.280 nan 0.000 0.587 30 S N -1.984 113.774 115.700 0.097 0.000 2.678 30 S HA 0.372 4.842 4.470 0.000 0.000 0.290 30 S C -2.963 171.654 174.600 0.029 0.000 1.047 30 S CA -0.456 57.780 58.200 0.060 0.000 0.851 30 S CB 1.074 64.319 63.200 0.076 0.000 1.058 30 S HN -0.039 nan 8.310 nan 0.000 0.451 31 P HA 0.505 nan 4.420 nan 0.000 0.269 31 P C -0.267 177.037 177.300 0.007 0.000 1.209 31 P CA -0.348 62.753 63.100 0.002 0.000 0.776 31 P CB -0.026 31.676 31.700 0.003 0.000 0.876 32 c N -0.278 118.319 118.600 -0.005 0.000 3.161 32 c HA 0.717 5.287 4.570 0.000 0.000 0.330 32 c C 0.471 174.554 174.090 -0.012 0.000 1.396 32 c CA -0.453 55.875 56.329 -0.002 0.000 1.536 32 c CB 1.317 43.826 42.510 -0.002 0.000 1.978 32 c HN 0.623 nan 8.230 nan 0.000 0.454 33 T N 1.733 116.283 114.554 -0.008 0.000 2.845 33 T HA 0.516 4.866 4.350 0.000 0.000 0.288 33 T C -0.220 174.453 174.700 -0.044 0.000 0.980 33 T CA 0.277 62.377 62.100 -0.000 0.000 1.071 33 T CB 0.696 69.583 68.868 0.033 0.000 0.941 33 T HN 0.729 nan 8.240 nan 0.000 0.487 34 T N 2.617 117.131 114.554 -0.067 0.000 2.815 34 T HA 0.650 5.000 4.350 0.000 0.000 0.289 34 T C 0.313 174.887 174.700 -0.209 0.000 1.000 34 T CA -0.722 61.275 62.100 -0.172 0.000 0.958 34 T CB 1.407 70.160 68.868 -0.192 0.000 0.944 34 T HN 0.751 nan 8.240 nan 0.000 0.442 35 G N 1.448 110.063 108.800 -0.307 0.000 2.685 35 G HA2 0.698 4.658 3.960 0.000 0.000 0.298 35 G HA3 0.698 4.658 3.960 0.000 0.000 0.298 35 G C -1.961 172.638 174.900 -0.502 0.000 1.277 35 G CA -0.896 43.979 45.100 -0.375 0.000 0.986 35 G HN 0.631 nan 8.290 nan 0.000 0.487 36 W N 0.427 121.535 121.300 -0.320 0.000 2.600 36 W HA 0.529 5.189 4.660 0.000 0.000 0.325 36 W C -0.094 176.395 176.519 -0.050 0.000 1.034 36 W CA -0.780 56.500 57.345 -0.108 0.000 1.226 36 W CB 2.182 31.622 29.460 -0.034 0.000 1.379 36 W HN 0.418 nan 8.180 nan 0.000 0.466 37 V N 0.951 121.080 119.914 0.357 0.000 2.628 37 V HA 0.939 5.059 4.120 0.000 0.000 0.306 37 V C -0.353 175.959 176.094 0.364 0.000 1.045 37 V CA -0.934 61.575 62.300 0.349 0.000 0.905 37 V CB 1.381 33.464 31.823 0.433 0.000 0.997 37 V HN 0.484 nan 8.190 nan 0.000 0.436 38 R N 2.594 123.194 120.500 0.168 0.000 2.837 38 R HA 0.799 5.139 4.340 0.000 0.000 0.271 38 R C -0.938 175.371 176.300 0.014 0.000 0.993 38 R CA -0.482 55.568 56.100 -0.083 0.000 0.931 38 R CB 1.334 31.250 30.300 -0.640 0.000 1.206 38 R HN 1.201 nan 8.270 nan 0.000 0.474 39 Q N 1.203 121.010 119.800 0.012 0.000 2.303 39 Q HA 0.657 4.997 4.340 0.000 0.000 0.267 39 Q C -0.847 175.160 176.000 0.012 0.000 1.011 39 Q CA -0.455 55.376 55.803 0.047 0.000 0.740 39 Q CB 2.207 31.013 28.738 0.114 0.000 1.250 39 Q HN 1.116 nan 8.270 nan 0.000 0.458 40 A N 4.826 127.651 122.820 0.009 0.000 2.366 40 A HA 0.524 4.844 4.320 0.000 0.000 0.249 40 A C -2.317 175.283 177.584 0.027 0.000 1.084 40 A CA -1.247 50.800 52.037 0.018 0.000 0.794 40 A CB -0.122 18.894 19.000 0.027 0.000 1.034 40 A HN 0.639 nan 8.150 nan 0.000 0.491 41 P HA 0.196 nan 4.420 nan 0.000 0.260 41 P C 0.665 177.979 177.300 0.024 0.000 1.185 41 P CA 2.054 65.172 63.100 0.029 0.000 0.763 41 P CB 0.276 31.994 31.700 0.029 0.000 0.776 42 G N 2.215 111.028 108.800 0.021 0.000 2.370 42 G HA2 -0.214 3.746 3.960 0.000 0.000 0.293 42 G HA3 -0.214 3.746 3.960 0.000 0.000 0.293 42 G C -0.144 174.765 174.900 0.015 0.000 0.992 42 G CA 0.058 45.167 45.100 0.015 0.000 1.247 42 G HN 0.482 nan 8.290 nan 0.000 0.505 43 K N -1.222 119.187 120.400 0.015 0.000 2.617 43 K HA 0.669 4.989 4.320 0.000 0.000 0.293 43 K C 0.797 177.404 176.600 0.011 0.000 1.034 43 K CA -0.168 56.128 56.287 0.015 0.000 0.884 43 K CB 0.718 33.231 32.500 0.022 0.000 1.541 43 K HN 0.613 nan 8.250 nan 0.000 0.409 44 G N 0.221 109.030 108.800 0.014 0.000 2.516 44 G HA2 0.511 4.471 3.960 0.000 0.000 0.276 44 G HA3 0.511 4.471 3.960 0.000 0.000 0.276 44 G C -0.339 174.573 174.900 0.020 0.000 1.390 44 G CA -0.581 44.525 45.100 0.009 0.000 1.050 44 G HN 0.274 nan 8.290 nan 0.000 0.519 45 L N -0.453 120.784 121.223 0.024 0.000 2.343 45 L HA 0.581 4.921 4.340 0.000 0.000 0.275 45 L C -0.006 176.930 176.870 0.111 0.000 1.056 45 L CA -0.727 54.147 54.840 0.057 0.000 0.804 45 L CB 1.800 43.881 42.059 0.037 0.000 1.203 45 L HN 0.676 nan 8.230 nan 0.000 0.440 46 E N 1.525 121.818 120.200 0.154 0.000 2.290 46 E HA 0.135 4.485 4.350 0.000 0.000 0.274 46 E C -1.282 175.490 176.600 0.286 0.000 0.889 46 E CA -0.973 55.548 56.400 0.201 0.000 0.760 46 E CB 1.614 31.406 29.700 0.153 0.000 1.206 46 E HN 0.665 nan 8.360 nan 0.000 0.419 47 W N 4.879 126.259 121.300 0.132 0.000 2.489 47 W HA 0.258 4.918 4.660 -0.000 0.000 0.327 47 W C -0.335 176.296 176.519 0.185 0.000 1.436 47 W CA -0.092 57.343 57.345 0.150 0.000 1.315 47 W CB 0.818 30.342 29.460 0.107 0.000 1.373 47 W HN 0.598 nan 8.180 nan 0.000 0.557 48 V N 4.820 124.614 119.914 -0.198 0.000 2.403 48 V HA -0.032 4.088 4.120 0.000 0.000 0.239 48 V C 0.802 176.767 176.094 -0.216 0.000 1.041 48 V CA 1.771 64.045 62.300 -0.042 0.000 1.051 48 V CB -0.177 31.778 31.823 0.221 0.000 0.704 48 V HN 0.627 nan 8.190 nan 0.000 0.472 49 S N -1.574 113.821 115.700 -0.508 0.000 2.565 49 S HA 0.698 5.168 4.470 0.000 0.000 0.269 49 S C -0.864 173.330 174.600 -0.677 0.000 1.153 49 S CA -0.319 57.618 58.200 -0.438 0.000 0.835 49 S CB 2.226 65.374 63.200 -0.087 0.000 1.122 49 S HN 0.269 nan 8.310 nan 0.000 0.462 50 S N 0.414 115.881 115.700 -0.388 0.000 2.550 50 S HA 0.738 5.208 4.470 0.000 0.000 0.270 50 S C -1.853 172.727 174.600 -0.035 0.000 1.145 50 S CA -0.795 57.308 58.200 -0.162 0.000 0.852 50 S CB 1.353 64.735 63.200 0.304 0.000 1.119 50 S HN 1.043 nan 8.310 nan 0.000 0.465 51 I N 3.742 124.313 120.570 0.001 0.000 2.468 51 I HA 0.458 4.628 4.170 0.000 0.000 0.285 51 I C 0.199 176.334 176.117 0.030 0.000 1.039 51 I CA -0.328 60.976 61.300 0.007 0.000 1.074 51 I CB 1.647 39.649 38.000 0.004 0.000 1.228 51 I HN 0.821 nan 8.210 nan 0.000 0.436 52 S N 4.053 119.778 115.700 0.042 0.000 2.596 52 S HA 0.077 4.547 4.470 0.000 0.000 0.260 52 S C 1.278 175.891 174.600 0.021 0.000 1.336 52 S CA 0.198 58.420 58.200 0.038 0.000 0.993 52 S CB 1.563 64.785 63.200 0.037 0.000 0.923 52 S HN 0.734 nan 8.310 nan 0.000 0.567 53 S N 1.252 116.962 115.700 0.016 0.000 2.353 53 S HA -0.064 4.406 4.470 0.000 0.000 0.222 53 S C -0.249 174.359 174.600 0.013 0.000 1.035 53 S CA 1.537 59.744 58.200 0.011 0.000 1.025 53 S CB -1.741 61.465 63.200 0.011 0.000 0.902 53 S HN 0.731 nan 8.310 nan 0.000 0.440 54 P HA 0.154 nan 4.420 nan 0.000 0.218 54 P C 1.068 178.379 177.300 0.019 0.000 1.148 54 P CA 1.233 64.343 63.100 0.016 0.000 0.822 54 P CB -0.566 31.144 31.700 0.017 0.000 0.784 55 G N -2.889 105.923 108.800 0.021 0.000 2.173 55 G HA2 -0.138 3.822 3.960 0.000 0.000 0.142 55 G HA3 -0.138 3.822 3.960 0.000 0.000 0.142 55 G C 0.042 174.959 174.900 0.027 0.000 1.019 55 G CA -0.117 44.998 45.100 0.025 0.000 0.699 55 G HN 0.450 nan 8.290 nan 0.000 0.495 56 T N 2.024 116.594 114.554 0.027 0.000 2.737 56 T HA 0.568 4.918 4.350 0.000 0.000 0.296 56 T C 0.952 175.664 174.700 0.020 0.000 0.922 56 T CA 0.095 62.213 62.100 0.029 0.000 1.079 56 T CB 1.234 70.122 68.868 0.032 0.000 0.892 56 T HN 0.299 nan 8.240 nan 0.000 0.514 57 I N 2.461 123.034 120.570 0.004 0.000 2.713 57 I HA 0.609 4.779 4.170 0.000 0.000 0.300 57 I C 0.235 176.303 176.117 -0.082 0.000 1.009 57 I CA -0.706 60.548 61.300 -0.077 0.000 1.305 57 I CB 0.676 38.618 38.000 -0.097 0.000 1.430 57 I HN 0.732 nan 8.210 nan 0.000 0.546 58 Y N 3.506 123.674 120.300 -0.220 0.000 2.482 58 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 58 Y C -2.063 173.707 175.900 -0.217 0.000 1.091 58 Y CA -1.225 56.847 58.100 -0.048 0.000 1.027 58 Y CB 1.144 39.730 38.460 0.209 0.000 1.306 58 Y HN 0.517 nan 8.280 nan 0.000 0.446 59 Y N 0.442 120.855 120.300 0.189 0.000 2.477 59 Y HA 0.506 5.056 4.550 0.000 0.000 0.347 59 Y C 0.154 176.157 175.900 0.171 0.000 0.981 59 Y CA -1.291 56.893 58.100 0.141 0.000 1.033 59 Y CB 2.452 40.963 38.460 0.084 0.000 1.245 59 Y HN 0.802 nan 8.280 nan 0.000 0.455 60 Q N 1.903 121.897 119.800 0.323 0.000 2.255 60 Q HA 0.008 4.348 4.340 0.000 0.000 0.280 60 Q C 0.211 176.310 176.000 0.165 0.000 1.068 60 Q CA -0.022 55.938 55.803 0.262 0.000 0.911 60 Q CB 0.466 29.332 28.738 0.214 0.000 1.157 60 Q HN 0.857 nan 8.270 nan 0.000 0.380 61 D N 1.881 122.364 120.400 0.139 0.000 2.218 61 D HA -0.227 4.413 4.640 0.000 0.000 0.194 61 D C 1.815 178.123 176.300 0.013 0.000 1.007 61 D CA 2.163 56.208 54.000 0.075 0.000 0.879 61 D CB -0.109 40.728 40.800 0.062 0.000 0.918 61 D HN 0.621 nan 8.370 nan 0.000 0.449 62 S N -0.396 115.310 115.700 0.009 0.000 2.370 62 S HA -0.156 4.314 4.470 0.000 0.000 0.226 62 S C 1.749 176.248 174.600 -0.167 0.000 1.033 62 S CA 1.552 59.721 58.200 -0.052 0.000 1.011 62 S CB -0.104 63.082 63.200 -0.023 0.000 0.852 62 S HN 0.243 nan 8.310 nan 0.000 0.457 63 V N -0.763 119.016 119.914 -0.225 0.000 3.444 63 V HA 0.396 4.516 4.120 0.000 0.000 0.308 63 V C 0.203 176.054 176.094 -0.406 0.000 1.371 63 V CA -0.548 61.436 62.300 -0.525 0.000 1.141 63 V CB -0.504 30.786 31.823 -0.889 0.000 1.037 63 V HN 0.170 nan 8.190 nan 0.000 0.433 64 K N 1.019 121.271 120.400 -0.247 0.000 2.436 64 K HA 0.478 4.798 4.320 0.000 0.000 0.275 64 K C 1.534 177.973 176.600 -0.268 0.000 0.999 64 K CA 0.503 56.613 56.287 -0.295 0.000 0.980 64 K CB 0.228 32.644 32.500 -0.141 0.000 0.919 64 K HN 1.462 nan 8.250 nan 0.000 0.484 65 G N 0.604 109.225 108.800 -0.299 0.000 2.189 65 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 65 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 65 G C 1.021 175.838 174.900 -0.138 0.000 0.975 65 G CA 0.654 45.644 45.100 -0.182 0.000 0.644 65 G HN 0.498 nan 8.290 nan 0.000 0.537 66 R N -1.396 119.008 120.500 -0.160 0.000 2.350 66 R HA 0.461 4.801 4.340 0.000 0.000 0.199 66 R C 0.900 177.343 176.300 0.239 0.000 0.876 66 R CA 0.573 56.652 56.100 -0.035 0.000 1.062 66 R CB 0.089 30.291 30.300 -0.163 0.000 1.263 66 R HN 0.411 nan 8.270 nan 0.000 0.641 67 F N 1.067 120.910 119.950 -0.180 0.000 2.436 67 F HA 0.594 5.121 4.527 0.000 0.000 0.340 67 F C 0.068 175.783 175.800 -0.143 0.000 1.113 67 F CA -0.903 57.015 58.000 -0.137 0.000 1.022 67 F CB 2.412 41.378 39.000 -0.056 0.000 1.128 67 F HN -0.059 nan 8.300 nan 0.000 0.466 68 T N 4.721 119.362 114.554 0.146 0.000 2.848 68 T HA 0.415 4.765 4.350 0.000 0.000 0.285 68 T C -0.780 174.050 174.700 0.217 0.000 0.995 68 T CA -0.491 61.725 62.100 0.193 0.000 0.970 68 T CB 1.947 70.862 68.868 0.079 0.000 0.976 68 T HN 0.450 nan 8.240 nan 0.000 0.441 69 I N 3.640 124.402 120.570 0.320 0.000 2.378 69 I HA 0.610 4.780 4.170 0.000 0.000 0.291 69 I C -0.262 175.959 176.117 0.174 0.000 0.992 69 I CA -0.242 61.175 61.300 0.195 0.000 1.154 69 I CB 0.865 38.945 38.000 0.133 0.000 1.315 69 I HN 0.767 nan 8.210 nan 0.000 0.448 70 S N 7.155 122.976 115.700 0.203 0.000 2.599 70 S HA 0.689 5.159 4.470 0.000 0.000 0.294 70 S C -0.736 174.008 174.600 0.241 0.000 1.094 70 S CA -0.928 57.392 58.200 0.199 0.000 0.931 70 S CB 2.231 65.540 63.200 0.182 0.000 1.093 70 S HN 0.796 nan 8.310 nan 0.000 0.488 71 R N 0.564 121.172 120.500 0.180 0.000 2.575 71 R HA 0.415 4.755 4.340 0.000 0.000 0.293 71 R C -2.118 174.266 176.300 0.139 0.000 0.983 71 R CA -0.353 55.824 56.100 0.128 0.000 0.887 71 R CB 1.502 31.835 30.300 0.055 0.000 1.184 71 R HN 0.759 nan 8.270 nan 0.000 0.445 72 D N 3.351 123.842 120.400 0.152 0.000 2.472 72 D HA 0.164 4.804 4.640 0.000 0.000 0.234 72 D C 0.025 176.359 176.300 0.057 0.000 1.088 72 D CA -0.392 53.691 54.000 0.137 0.000 0.882 72 D CB 0.964 41.907 40.800 0.239 0.000 1.037 72 D HN 0.545 nan 8.370 nan 0.000 0.520 73 N N 2.591 121.311 118.700 0.035 0.000 2.223 73 N HA -0.163 4.577 4.740 0.000 0.000 0.185 73 N C 1.583 177.094 175.510 0.002 0.000 1.016 73 N CA 1.072 54.126 53.050 0.007 0.000 0.863 73 N CB 0.007 38.498 38.487 0.006 0.000 0.983 73 N HN 0.521 nan 8.380 nan 0.000 0.429 74 A N 1.742 124.570 122.820 0.015 0.000 1.877 74 A HA -0.127 4.193 4.320 0.000 0.000 0.216 74 A C 2.006 179.593 177.584 0.005 0.000 1.186 74 A CA 1.404 53.446 52.037 0.009 0.000 0.620 74 A CB -0.306 18.704 19.000 0.016 0.000 0.822 74 A HN 0.250 nan 8.150 nan 0.000 0.443 75 K N -0.838 119.574 120.400 0.020 0.000 2.444 75 K HA 0.074 4.395 4.320 0.000 0.000 0.193 75 K C 0.070 176.657 176.600 -0.021 0.000 1.024 75 K CA 0.285 56.580 56.287 0.013 0.000 1.077 75 K CB -0.188 32.344 32.500 0.053 0.000 0.833 75 K HN 0.611 nan 8.250 nan 0.000 0.517 76 N N 1.621 120.302 118.700 -0.032 0.000 2.714 76 N HA -0.152 4.589 4.740 0.000 0.000 0.252 76 N C -1.409 174.040 175.510 -0.102 0.000 1.014 76 N CA 0.316 53.328 53.050 -0.064 0.000 0.735 76 N CB -0.426 38.018 38.487 -0.072 0.000 0.924 76 N HN 0.077 nan 8.380 nan 0.000 0.540 77 T N 0.143 114.622 114.554 -0.125 0.000 2.886 77 T HA 0.486 4.836 4.350 0.000 0.000 0.292 77 T C -0.143 174.317 174.700 -0.399 0.000 1.012 77 T CA -0.532 61.405 62.100 -0.273 0.000 0.982 77 T CB 2.514 71.196 68.868 -0.311 0.000 1.018 77 T HN -0.006 nan 8.240 nan 0.000 0.451 78 V N 3.338 123.013 119.914 -0.399 0.000 2.581 78 V HA 0.597 4.717 4.120 0.000 0.000 0.303 78 V C -1.195 174.740 176.094 -0.264 0.000 1.041 78 V CA -0.842 61.318 62.300 -0.233 0.000 0.907 78 V CB 1.146 32.914 31.823 -0.092 0.000 0.994 78 V HN 0.798 nan 8.190 nan 0.000 0.442 79 Y N 3.477 123.915 120.300 0.229 0.000 2.562 79 Y HA 0.783 5.333 4.550 -0.000 0.000 0.343 79 Y C -0.414 175.510 175.900 0.040 0.000 1.025 79 Y CA -1.198 56.987 58.100 0.142 0.000 1.082 79 Y CB 1.929 40.412 38.460 0.038 0.000 1.264 79 Y HN 0.465 nan 8.280 nan 0.000 0.478 80 L N 2.576 123.734 121.223 -0.107 0.000 2.457 80 L HA 0.441 4.781 4.340 0.000 0.000 0.266 80 L C -1.125 175.516 176.870 -0.382 0.000 0.979 80 L CA -0.698 53.883 54.840 -0.432 0.000 0.857 80 L CB 1.466 42.794 42.059 -1.218 0.000 1.213 80 L HN 0.652 nan 8.230 nan 0.000 0.418 81 Q N 4.806 124.476 119.800 -0.216 0.000 2.323 81 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 81 Q C -1.233 174.601 176.000 -0.276 0.000 1.022 81 Q CA 0.532 56.216 55.803 -0.198 0.000 0.919 81 Q CB 0.789 29.474 28.738 -0.088 0.000 1.220 81 Q HN 0.655 nan 8.270 nan 0.000 0.427 82 M N 4.349 123.722 119.600 -0.378 0.000 2.114 82 M HA 0.422 4.902 4.480 0.000 0.000 0.332 82 M C -0.755 175.466 176.300 -0.132 0.000 1.014 82 M CA -0.129 54.915 55.300 -0.427 0.000 0.956 82 M CB 1.256 33.385 32.600 -0.785 0.000 1.551 82 M HN 0.617 nan 8.290 nan 0.000 0.427 83 N N 0.233 118.958 118.700 0.042 0.000 2.380 83 N HA 0.388 5.128 4.740 0.000 0.000 0.290 83 N C -0.439 175.124 175.510 0.089 0.000 1.236 83 N CA -0.765 52.305 53.050 0.034 0.000 0.780 83 N CB 1.864 40.358 38.487 0.013 0.000 1.438 83 N HN 0.691 nan 8.380 nan 0.000 0.491 84 S N 0.575 116.300 115.700 0.041 0.000 3.706 84 S HA -0.166 4.304 4.470 0.000 0.000 0.363 84 S C -0.297 174.343 174.600 0.066 0.000 0.999 84 S CA -0.160 58.061 58.200 0.035 0.000 1.143 84 S CB -1.575 61.632 63.200 0.012 0.000 0.902 84 S HN 0.398 nan 8.310 nan 0.000 0.476 85 L N 2.186 123.451 121.223 0.070 0.000 2.477 85 L HA 0.159 4.500 4.340 0.000 0.000 0.272 85 L C 1.063 177.973 176.870 0.066 0.000 1.157 85 L CA -0.091 54.805 54.840 0.092 0.000 0.889 85 L CB 0.572 42.660 42.059 0.048 0.000 1.158 85 L HN 0.434 nan 8.230 nan 0.000 0.473 86 Q N 1.638 121.486 119.800 0.080 0.000 2.194 86 Q HA 0.421 4.761 4.340 0.000 0.000 0.245 86 Q C 1.233 177.273 176.000 0.068 0.000 0.993 86 Q CA 0.056 55.891 55.803 0.054 0.000 0.930 86 Q CB 1.323 30.082 28.738 0.035 0.000 1.238 86 Q HN 0.778 nan 8.270 nan 0.000 0.486 87 R N 0.103 120.634 120.500 0.051 0.000 2.073 87 R HA -0.036 4.304 4.340 0.000 0.000 0.229 87 R C 2.373 178.715 176.300 0.069 0.000 1.120 87 R CA 2.185 58.317 56.100 0.054 0.000 0.967 87 R CB -1.954 28.369 30.300 0.038 0.000 0.862 87 R HN 0.882 nan 8.270 nan 0.000 0.436 88 E N 1.822 122.059 120.200 0.062 0.000 2.333 88 E HA -0.175 4.175 4.350 0.000 0.000 0.200 88 E C 1.390 178.055 176.600 0.109 0.000 1.010 88 E CA 1.209 57.649 56.400 0.067 0.000 0.841 88 E CB -0.534 29.194 29.700 0.047 0.000 0.757 88 E HN 0.715 nan 8.360 nan 0.000 0.508 89 D N 0.205 120.696 120.400 0.151 0.000 2.328 89 D HA 0.028 4.668 4.640 0.000 0.000 0.226 89 D C -0.050 176.420 176.300 0.283 0.000 1.066 89 D CA 0.319 54.482 54.000 0.271 0.000 0.861 89 D CB 0.152 41.159 40.800 0.346 0.000 0.912 89 D HN 0.280 nan 8.370 nan 0.000 0.521 90 T N 0.546 115.203 114.554 0.172 0.000 2.884 90 T HA 0.523 4.873 4.350 0.000 0.000 0.298 90 T C 0.647 175.416 174.700 0.114 0.000 0.998 90 T CA -0.104 62.085 62.100 0.148 0.000 1.124 90 T CB 1.654 70.576 68.868 0.091 0.000 0.931 90 T HN 0.256 nan 8.240 nan 0.000 0.531 91 G N 1.904 110.775 108.800 0.118 0.000 2.341 91 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 91 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 91 G C -1.714 173.190 174.900 0.007 0.000 1.298 91 G CA -1.047 44.060 45.100 0.011 0.000 0.868 91 G HN 0.691 nan 8.290 nan 0.000 0.540 92 M N 0.543 120.113 119.600 -0.049 0.000 2.157 92 M HA 0.749 5.229 4.480 0.000 0.000 0.354 92 M C -1.561 174.629 176.300 -0.184 0.000 1.170 92 M CA -0.664 54.596 55.300 -0.066 0.000 1.060 92 M CB 0.686 33.268 32.600 -0.030 0.000 1.615 92 M HN 0.409 nan 8.290 nan 0.000 0.460 93 Y N 4.792 125.040 120.300 -0.086 0.000 2.330 93 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 93 Y C -1.254 174.682 175.900 0.060 0.000 1.036 93 Y CA -0.124 58.038 58.100 0.104 0.000 1.125 93 Y CB 0.910 39.422 38.460 0.087 0.000 1.194 93 Y HN 0.540 nan 8.280 nan 0.000 0.469 94 Y N 1.570 122.144 120.300 0.457 0.000 2.409 94 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 94 Y C 0.003 175.992 175.900 0.148 0.000 0.973 94 Y CA -1.734 56.581 58.100 0.359 0.000 1.064 94 Y CB 1.248 39.972 38.460 0.440 0.000 1.207 94 Y HN 0.714 nan 8.280 nan 0.000 0.452 95 c N 1.791 120.319 118.600 -0.121 0.000 2.366 95 c HA 0.818 5.388 4.570 0.000 0.000 0.345 95 c C -0.510 173.286 174.090 -0.489 0.000 1.209 95 c CA -0.629 55.243 56.329 -0.761 0.000 2.050 95 c CB 1.088 42.774 42.510 -1.374 0.000 2.359 95 c HN 0.925 nan 8.230 nan 0.000 0.527 96 Q N 1.857 121.275 119.800 -0.636 0.000 2.331 96 Q HA 0.685 5.025 4.340 0.000 0.000 0.272 96 Q C -1.023 174.691 176.000 -0.476 0.000 1.062 96 Q CA -0.505 54.842 55.803 -0.760 0.000 0.806 96 Q CB 2.217 30.197 28.738 -1.263 0.000 1.312 96 Q HN 1.153 nan 8.270 nan 0.000 0.431 97 I N -0.068 120.308 120.570 -0.323 0.000 2.530 97 I HA 0.606 4.776 4.170 0.000 0.000 0.297 97 I C -0.931 175.146 176.117 -0.066 0.000 1.011 97 I CA -0.661 60.545 61.300 -0.157 0.000 1.107 97 I CB 1.614 39.559 38.000 -0.091 0.000 1.285 97 I HN 0.704 nan 8.210 nan 0.000 0.436 98 Q N 3.140 122.915 119.800 -0.041 0.000 2.357 98 Q HA 0.468 4.808 4.340 0.000 0.000 0.266 98 Q C -1.416 174.600 176.000 0.027 0.000 1.021 98 Q CA -0.195 55.601 55.803 -0.011 0.000 0.784 98 Q CB 1.658 30.383 28.738 -0.022 0.000 1.243 98 Q HN 1.033 nan 8.270 nan 0.000 0.465 99 c N 2.469 121.110 118.600 0.070 0.000 2.301 99 c HA 0.913 5.483 4.570 0.000 0.000 0.313 99 c C 0.631 174.756 174.090 0.059 0.000 1.121 99 c CA -0.556 55.820 56.329 0.078 0.000 1.507 99 c CB -0.007 42.587 42.510 0.140 0.000 1.975 99 c HN 0.917 nan 8.230 nan 0.000 0.425 104 I N 1.396 121.952 120.570 -0.023 0.000 2.234 104 I HA 0.701 4.872 4.170 0.000 0.000 0.287 104 I C 0.664 176.750 176.117 -0.051 0.000 1.131 104 I CA -0.968 60.316 61.300 -0.027 0.000 1.335 104 I CB -0.672 37.312 38.000 -0.027 0.000 1.511 104 I HN 0.694 nan 8.210 nan 0.000 0.588 105 R N 1.840 122.309 120.500 -0.052 0.000 2.267 105 R HA 0.548 4.889 4.340 0.000 0.000 0.319 105 R C 0.119 176.289 176.300 -0.216 0.000 1.067 105 R CA 0.117 56.134 56.100 -0.138 0.000 0.936 105 R CB 0.744 31.015 30.300 -0.048 0.000 1.006 105 R HN 0.967 nan 8.270 nan 0.000 0.452 106 E N 2.336 122.317 120.200 -0.364 0.000 2.212 106 E HA 0.560 4.910 4.350 0.000 0.000 0.268 106 E C -1.451 174.833 176.600 -0.527 0.000 0.902 106 E CA -0.719 55.493 56.400 -0.313 0.000 0.779 106 E CB 1.305 30.934 29.700 -0.119 0.000 1.172 106 E HN 0.597 nan 8.360 nan 0.000 0.409 107 Y N 1.102 121.334 120.300 -0.114 0.000 2.545 107 Y HA 0.738 5.288 4.550 0.000 0.000 0.348 107 Y C -0.455 175.310 175.900 -0.224 0.000 1.002 107 Y CA -1.060 57.016 58.100 -0.041 0.000 1.039 107 Y CB 1.663 40.101 38.460 -0.037 0.000 1.271 107 Y HN 0.604 nan 8.280 nan 0.000 0.467 108 W N 0.077 121.459 121.300 0.136 0.000 2.864 108 W HA 0.716 5.376 4.660 0.000 0.000 0.343 108 W C 0.256 176.832 176.519 0.095 0.000 1.109 108 W CA -1.092 56.304 57.345 0.085 0.000 1.192 108 W CB 1.566 31.059 29.460 0.054 0.000 1.426 108 W HN 0.712 nan 8.180 nan 0.000 0.529 109 G N -0.330 108.682 108.800 0.354 0.000 2.543 109 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 109 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 109 G C 0.093 175.191 174.900 0.330 0.000 1.310 109 G CA -0.007 45.239 45.100 0.243 0.000 1.025 109 G HN 0.603 nan 8.290 nan 0.000 0.502 110 Q N -1.241 118.680 119.800 0.202 0.000 2.246 110 Q HA 0.519 4.859 4.340 0.000 0.000 0.202 110 Q C 1.240 177.278 176.000 0.064 0.000 0.883 110 Q CA 0.941 56.845 55.803 0.169 0.000 0.952 110 Q CB -0.528 28.271 28.738 0.102 0.000 1.078 110 Q HN 2.574 nan 8.270 nan 0.000 0.493 111 G N -0.624 108.149 108.800 -0.046 0.000 2.856 111 G HA2 0.044 4.004 3.960 0.000 0.000 0.674 111 G HA3 0.044 4.004 3.960 0.000 0.000 0.674 111 G C 0.018 174.827 174.900 -0.152 0.000 1.519 111 G CA 0.074 44.926 45.100 -0.415 0.000 0.940 111 G HN 1.118 nan 8.290 nan 0.000 0.564 112 T N 0.055 114.533 114.554 -0.125 0.000 2.952 112 T HA 0.560 4.910 4.350 0.000 0.000 0.305 112 T C -0.293 174.415 174.700 0.014 0.000 1.064 112 T CA -0.163 61.929 62.100 -0.014 0.000 1.008 112 T CB 1.733 70.626 68.868 0.042 0.000 1.078 112 T HN 0.972 nan 8.240 nan 0.000 0.459 113 Q N 2.411 122.223 119.800 0.020 0.000 2.235 113 Q HA 0.668 5.008 4.340 0.000 0.000 0.250 113 Q C -1.461 174.585 176.000 0.077 0.000 0.909 113 Q CA -0.318 55.516 55.803 0.052 0.000 0.910 113 Q CB 1.257 30.012 28.738 0.027 0.000 1.223 113 Q HN 0.492 nan 8.270 nan 0.000 0.432 114 V N 3.608 123.603 119.914 0.136 0.000 2.532 114 V HA 0.451 4.571 4.120 0.000 0.000 0.294 114 V C -0.978 175.185 176.094 0.116 0.000 1.036 114 V CA -0.681 61.686 62.300 0.113 0.000 0.876 114 V CB 2.083 33.994 31.823 0.146 0.000 1.012 114 V HN 0.879 nan 8.190 nan 0.000 0.432 115 T N 4.275 118.866 114.554 0.062 0.000 2.812 115 T HA 0.586 4.936 4.350 0.000 0.000 0.282 115 T C -0.449 174.276 174.700 0.042 0.000 0.990 115 T CA -0.451 61.682 62.100 0.056 0.000 0.960 115 T CB 1.821 70.712 68.868 0.040 0.000 0.948 115 T HN 0.300 nan 8.240 nan 0.000 0.438 116 V N 4.050 123.994 119.914 0.050 0.000 2.334 116 V HA 0.361 4.481 4.120 0.000 0.000 0.281 116 V C 0.910 177.023 176.094 0.032 0.000 1.016 116 V CA -0.931 61.392 62.300 0.039 0.000 0.832 116 V CB 0.967 32.822 31.823 0.054 0.000 0.999 116 V HN 1.141 nan 8.190 nan 0.000 0.439 117 S N 0.000 115.713 115.700 0.021 0.000 2.498 117 S HA 0.000 4.470 4.470 0.000 0.000 0.327 117 S CA 0.000 58.210 58.200 0.017 0.000 1.107 117 S CB 0.000 63.207 63.200 0.011 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517