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 3dus_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTVEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDGYYVM DATA SEQUENCE DYWGQGTSVT 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 0.000 176.567 176.600 -0.055 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 4.153 123.971 119.914 -0.159 0.000 2.555 2 V HA 0.333 4.637 4.120 0.306 0.000 0.286 2 V C 0.316 176.352 176.094 -0.097 0.000 1.044 2 V CA 0.231 62.396 62.300 -0.226 0.000 1.026 2 V CB 1.077 32.375 31.823 -0.874 0.000 0.981 2 V HN 0.489 nan 8.190 nan 0.000 0.480 3 K N 4.688 125.094 120.400 0.010 0.000 2.482 3 K HA 0.663 5.166 4.320 0.306 0.000 0.251 3 K C -1.669 174.978 176.600 0.079 0.000 0.936 3 K CA -0.697 55.612 56.287 0.037 0.000 0.791 3 K CB 2.003 34.517 32.500 0.024 0.000 1.213 3 K HN 0.542 nan 8.250 nan 0.000 0.428 4 L N 3.754 125.023 121.223 0.077 0.000 2.372 4 L HA 0.469 4.993 4.340 0.306 0.000 0.273 4 L C -0.936 175.975 176.870 0.068 0.000 0.989 4 L CA -1.100 53.784 54.840 0.073 0.000 0.841 4 L CB 1.935 44.033 42.059 0.065 0.000 1.225 4 L HN 0.215 nan 8.230 nan 0.000 0.414 5 V N 2.472 122.413 119.914 0.045 0.000 2.376 5 V HA 0.315 4.618 4.120 0.306 0.000 0.287 5 V C -0.142 175.987 176.094 0.058 0.000 1.015 5 V CA -0.680 61.652 62.300 0.054 0.000 0.834 5 V CB 1.627 33.472 31.823 0.037 0.000 1.001 5 V HN 0.662 nan 8.190 nan 0.000 0.428 6 E N 2.704 122.959 120.200 0.093 0.000 2.318 6 E HA 0.772 5.306 4.350 0.306 0.000 0.265 6 E C 0.000 176.666 176.600 0.110 0.000 1.069 6 E CA -0.218 56.264 56.400 0.136 0.000 0.893 6 E CB 1.458 31.280 29.700 0.203 0.000 1.076 6 E HN 0.856 nan 8.360 nan 0.000 0.414 7 S N -0.860 114.908 115.700 0.114 0.000 2.587 7 S HA 0.680 5.333 4.470 0.306 0.000 0.269 7 S C 0.178 174.806 174.600 0.047 0.000 1.154 7 S CA -0.625 57.616 58.200 0.069 0.000 0.824 7 S CB 1.412 64.642 63.200 0.051 0.000 1.118 7 S HN 1.105 nan 8.310 nan 0.000 0.462 8 G N -0.502 108.309 108.800 0.018 0.000 2.173 8 G HA2 0.282 4.425 3.960 0.306 0.000 0.174 8 G HA3 0.282 4.425 3.960 0.306 0.000 0.174 8 G C 0.337 175.212 174.900 -0.040 0.000 1.025 8 G CA -0.119 44.971 45.100 -0.016 0.000 0.706 8 G HN 1.460 nan 8.290 nan 0.000 0.499 9 G N -1.001 107.791 108.800 -0.014 0.000 2.434 9 G HA2 1.049 5.193 3.960 0.306 0.000 0.330 9 G HA3 1.049 5.193 3.960 0.306 0.000 0.330 9 G C 0.377 175.274 174.900 -0.006 0.000 1.155 9 G CA 0.215 45.308 45.100 -0.011 0.000 0.917 9 G HN 1.742 nan 8.290 nan 0.000 0.493 10 G N -0.864 107.934 108.800 -0.003 0.000 2.359 10 G HA2 0.474 4.618 3.960 0.306 0.000 0.293 10 G HA3 0.474 4.618 3.960 0.306 0.000 0.293 10 G C -1.351 173.549 174.900 0.001 0.000 1.300 10 G CA -0.538 44.563 45.100 0.002 0.000 0.888 10 G HN 1.412 nan 8.290 nan 0.000 0.541 11 L N 0.792 122.017 121.223 0.003 0.000 2.455 11 L HA 0.653 5.177 4.340 0.306 0.000 0.272 11 L C 0.584 177.452 176.870 -0.003 0.000 1.174 11 L CA 0.032 54.875 54.840 0.005 0.000 0.869 11 L CB 0.665 42.728 42.059 0.006 0.000 1.130 11 L HN 1.554 nan 8.230 nan 0.000 0.474 12 V N 2.321 122.234 119.914 -0.001 0.000 3.182 12 V HA 0.827 5.131 4.120 0.306 0.000 0.308 12 V C -1.159 174.937 176.094 0.002 0.000 1.240 12 V CA -0.844 61.451 62.300 -0.007 0.000 1.063 12 V CB 1.748 33.559 31.823 -0.020 0.000 1.076 12 V HN 0.924 nan 8.190 nan 0.000 0.446 13 Q N 0.290 120.090 119.800 -0.001 0.000 2.342 13 Q HA 0.810 5.334 4.340 0.306 0.000 0.267 13 Q C -3.004 173.000 176.000 0.007 0.000 1.038 13 Q CA -2.069 53.737 55.803 0.005 0.000 0.832 13 Q CB 1.073 29.813 28.738 0.003 0.000 1.323 13 Q HN 0.569 nan 8.270 nan 0.000 0.448 14 P HA 0.100 nan 4.420 nan 0.000 0.266 14 P C 0.672 177.980 177.300 0.014 0.000 1.193 14 P CA 1.264 64.376 63.100 0.021 0.000 0.770 14 P CB 0.481 32.194 31.700 0.022 0.000 0.836 15 G N 0.814 109.626 108.800 0.019 0.000 2.284 15 G HA2 -0.198 3.945 3.960 0.306 0.000 0.247 15 G HA3 -0.198 3.945 3.960 0.306 0.000 0.247 15 G C 0.736 175.637 174.900 0.002 0.000 1.012 15 G CA 0.094 45.201 45.100 0.012 0.000 0.618 15 G HN 0.908 nan 8.290 nan 0.000 0.521 16 G N -0.235 108.562 108.800 -0.005 0.000 2.529 16 G HA2 0.516 4.660 3.960 0.306 0.000 0.277 16 G HA3 0.516 4.660 3.960 0.306 0.000 0.277 16 G C 0.110 174.989 174.900 -0.035 0.000 1.383 16 G CA 0.927 46.015 45.100 -0.020 0.000 1.050 16 G HN 1.052 nan 8.290 nan 0.000 0.526 17 S N -1.536 114.130 115.700 -0.056 0.000 2.568 17 S HA 0.670 5.324 4.470 0.306 0.000 0.293 17 S C -1.469 173.061 174.600 -0.116 0.000 1.089 17 S CA -0.379 57.768 58.200 -0.089 0.000 0.945 17 S CB 1.840 64.990 63.200 -0.083 0.000 1.077 17 S HN 0.572 nan 8.310 nan 0.000 0.485 18 L N 2.333 123.450 121.223 -0.177 0.000 2.526 18 L HA 0.534 5.058 4.340 0.306 0.000 0.263 18 L C -0.976 175.738 176.870 -0.259 0.000 0.943 18 L CA -0.320 54.400 54.840 -0.199 0.000 0.859 18 L CB 1.839 43.768 42.059 -0.216 0.000 1.313 18 L HN 0.731 nan 8.230 nan 0.000 0.406 19 R N 4.623 125.004 120.500 -0.197 0.000 2.246 19 R HA 0.639 5.163 4.340 0.306 0.000 0.332 19 R C -1.588 174.613 176.300 -0.164 0.000 0.974 19 R CA -0.695 55.294 56.100 -0.184 0.000 0.837 19 R CB 0.789 31.023 30.300 -0.110 0.000 1.145 19 R HN 0.565 nan 8.270 nan 0.000 0.467 20 L N 2.710 123.778 121.223 -0.258 0.000 2.312 20 L HA 0.392 4.916 4.340 0.306 0.000 0.281 20 L C -0.158 176.723 176.870 0.018 0.000 1.070 20 L CA 0.275 54.995 54.840 -0.201 0.000 0.805 20 L CB 1.871 43.648 42.059 -0.470 0.000 1.174 20 L HN 0.619 nan 8.230 nan 0.000 0.434 21 S N 0.924 116.710 115.700 0.144 0.000 2.607 21 S HA 0.671 5.325 4.470 0.306 0.000 0.303 21 S C -1.065 173.668 174.600 0.221 0.000 1.086 21 S CA -0.624 57.688 58.200 0.186 0.000 0.995 21 S CB 1.879 65.157 63.200 0.132 0.000 1.084 21 S HN 0.714 nan 8.310 nan 0.000 0.507 22 c N 2.695 121.343 118.600 0.081 0.000 2.892 22 c HA 0.734 5.487 4.570 0.306 0.000 0.360 22 c C 0.030 174.069 174.090 -0.086 0.000 1.054 22 c CA -0.510 55.832 56.329 0.021 0.000 1.326 22 c CB -1.197 41.276 42.510 -0.063 0.000 1.806 22 c HN 1.008 nan 8.230 nan 0.000 0.490 23 A N 4.660 127.439 122.820 -0.069 0.000 2.354 23 A HA 0.797 5.300 4.320 0.306 0.000 0.269 23 A C 0.594 178.135 177.584 -0.071 0.000 1.109 23 A CA 0.541 52.511 52.037 -0.111 0.000 0.800 23 A CB 0.564 19.515 19.000 -0.082 0.000 1.045 23 A HN 1.464 nan 8.150 nan 0.000 0.489 24 T N -1.186 113.294 114.554 -0.123 0.000 2.883 24 T HA 0.882 5.416 4.350 0.306 0.000 0.284 24 T C -0.221 174.404 174.700 -0.125 0.000 1.041 24 T CA 0.112 62.192 62.100 -0.033 0.000 1.007 24 T CB 1.435 70.354 68.868 0.085 0.000 1.220 24 T HN 2.319 nan 8.240 nan 0.000 0.552 25 S N -1.693 113.953 115.700 -0.090 0.000 2.688 25 S HA 0.545 5.199 4.470 0.306 0.000 0.269 25 S C 0.610 175.199 174.600 -0.018 0.000 1.060 25 S CA 0.115 58.232 58.200 -0.137 0.000 0.844 25 S CB 0.400 63.551 63.200 -0.080 0.000 1.095 25 S HN 2.634 nan 8.310 nan 0.000 0.466 26 G N 0.234 109.011 108.800 -0.038 0.000 2.148 26 G HA2 0.036 4.180 3.960 0.306 0.000 0.254 26 G HA3 0.036 4.180 3.960 0.306 0.000 0.254 26 G C -0.116 174.871 174.900 0.145 0.000 0.981 26 G CA 0.902 46.024 45.100 0.035 0.000 0.670 26 G HN 2.176 nan 8.290 nan 0.000 0.528 27 F N -2.680 117.238 119.950 -0.053 0.000 2.744 27 F HA 0.642 5.349 4.527 0.299 0.000 0.311 27 F C -0.174 175.679 175.800 0.088 0.000 1.144 27 F CA -0.875 57.115 58.000 -0.016 0.000 0.938 27 F CB 0.367 39.292 39.000 -0.125 0.000 1.292 27 F HN 0.052 nan 8.300 nan 0.000 0.444 28 T N 3.952 118.630 114.554 0.207 0.000 2.825 28 T HA 0.042 4.575 4.350 0.306 0.000 0.270 28 T C 0.887 175.709 174.700 0.204 0.000 0.919 28 T CA 0.142 62.331 62.100 0.147 0.000 1.159 28 T CB -0.549 68.437 68.868 0.196 0.000 0.889 28 T HN 0.590 nan 8.240 nan 0.000 0.565 29 F N 3.994 123.792 119.950 -0.254 0.000 2.063 29 F HA -0.282 4.434 4.527 0.315 0.000 0.298 29 F C 2.627 178.553 175.800 0.211 0.000 1.105 29 F CA 2.452 60.352 58.000 -0.166 0.000 1.215 29 F CB -0.783 38.094 39.000 -0.205 0.000 0.972 29 F HN 0.586 nan 8.300 nan 0.000 0.483 30 T N -3.139 111.533 114.554 0.196 0.000 3.113 30 T HA -0.077 4.457 4.350 0.306 0.000 0.263 30 T C 1.385 176.162 174.700 0.127 0.000 1.143 30 T CA 1.128 63.349 62.100 0.202 0.000 1.090 30 T CB -0.539 68.541 68.868 0.353 0.000 0.922 30 T HN 0.200 nan 8.240 nan 0.000 0.521 31 D N 0.118 120.618 120.400 0.166 0.000 2.317 31 D HA 0.150 4.974 4.640 0.306 0.000 0.211 31 D C -0.174 176.050 176.300 -0.128 0.000 0.966 31 D CA 0.735 54.758 54.000 0.037 0.000 0.876 31 D CB 0.015 40.835 40.800 0.033 0.000 0.927 31 D HN 0.544 nan 8.370 nan 0.000 0.519 32 Y N -1.394 118.967 120.300 0.101 0.000 2.630 32 Y HA 0.339 5.103 4.550 0.356 0.000 0.337 32 Y C 0.098 176.030 175.900 0.054 0.000 1.051 32 Y CA -1.361 56.776 58.100 0.062 0.000 1.121 32 Y CB 0.769 39.265 38.460 0.060 0.000 1.299 32 Y HN -0.255 nan 8.280 nan 0.000 0.498 33 Y N 0.686 120.917 120.300 -0.115 0.000 2.260 33 Y HA 0.394 5.125 4.550 0.301 0.000 0.339 33 Y C 0.013 175.851 175.900 -0.104 0.000 1.317 33 Y CA -1.256 56.733 58.100 -0.185 0.000 1.514 33 Y CB 0.504 38.716 38.460 -0.414 0.000 1.382 33 Y HN 0.225 nan 8.280 nan 0.000 0.581 34 M N 1.070 120.730 119.600 0.101 0.000 2.183 34 M HA 0.267 4.931 4.480 0.306 0.000 0.277 34 M C -1.008 175.337 176.300 0.076 0.000 0.995 34 M CA -0.672 54.640 55.300 0.019 0.000 0.969 34 M CB 1.661 34.247 32.600 -0.023 0.000 1.659 34 M HN 0.493 nan 8.290 nan 0.000 0.462 35 S N 1.615 117.315 115.700 -0.000 0.000 2.638 35 S HA 0.713 5.367 4.470 0.306 0.000 0.298 35 S C -1.372 173.089 174.600 -0.232 0.000 1.111 35 S CA -0.543 57.704 58.200 0.078 0.000 1.027 35 S CB 1.339 64.759 63.200 0.367 0.000 1.064 35 S HN 0.610 nan 8.310 nan 0.000 0.525 36 W N 1.119 122.355 121.300 -0.107 0.000 2.471 36 W HA 0.617 5.463 4.660 0.309 0.000 0.318 36 W C -1.068 175.432 176.519 -0.031 0.000 1.034 36 W CA -0.530 56.801 57.345 -0.023 0.000 1.224 36 W CB 1.185 30.665 29.460 0.032 0.000 1.335 36 W HN 0.272 nan 8.180 nan 0.000 0.452 37 V N 4.900 125.008 119.914 0.322 0.000 2.555 37 V HA 0.614 4.918 4.120 0.306 0.000 0.302 37 V C -0.041 176.295 176.094 0.405 0.000 1.038 37 V CA -1.225 61.296 62.300 0.368 0.000 0.887 37 V CB 1.686 33.799 31.823 0.484 0.000 0.991 37 V HN 0.570 nan 8.190 nan 0.000 0.434 38 R N 3.350 123.984 120.500 0.223 0.000 2.854 38 R HA 0.791 5.315 4.340 0.306 0.000 0.271 38 R C -1.008 175.337 176.300 0.074 0.000 0.996 38 R CA -0.928 55.157 56.100 -0.026 0.000 0.961 38 R CB 2.265 32.277 30.300 -0.481 0.000 1.182 38 R HN 0.628 nan 8.270 nan 0.000 0.479 39 Q N 2.018 121.835 119.800 0.029 0.000 2.444 39 Q HA 0.344 4.868 4.340 0.306 0.000 0.251 39 Q C -2.591 173.421 176.000 0.021 0.000 0.939 39 Q CA -2.139 53.715 55.803 0.084 0.000 0.740 39 Q CB 2.386 31.246 28.738 0.203 0.000 1.308 39 Q HN 0.454 nan 8.270 nan 0.000 0.461 40 P HA 0.031 nan 4.420 nan 0.000 0.265 40 P C -2.534 174.783 177.300 0.028 0.000 1.193 40 P CA -0.672 62.435 63.100 0.011 0.000 0.765 40 P CB 0.020 31.730 31.700 0.018 0.000 0.823 41 P HA -0.070 nan 4.420 nan 0.000 0.256 41 P C 0.843 178.161 177.300 0.030 0.000 1.173 41 P CA 1.252 64.372 63.100 0.033 0.000 0.768 41 P CB -0.160 31.559 31.700 0.031 0.000 0.758 42 G N 2.202 111.020 108.800 0.030 0.000 2.136 42 G HA2 -0.236 3.908 3.960 0.306 0.000 0.242 42 G HA3 -0.236 3.908 3.960 0.306 0.000 0.242 42 G C 0.041 174.955 174.900 0.023 0.000 0.989 42 G CA 0.154 45.269 45.100 0.024 0.000 0.682 42 G HN 0.574 nan 8.290 nan 0.000 0.522 43 K N -0.896 119.521 120.400 0.029 0.000 2.283 43 K HA 0.841 5.344 4.320 0.306 0.000 0.257 43 K C 0.543 177.164 176.600 0.035 0.000 1.066 43 K CA -0.437 55.868 56.287 0.029 0.000 0.891 43 K CB 1.416 33.933 32.500 0.029 0.000 1.438 43 K HN 0.519 nan 8.250 nan 0.000 0.464 44 A N 0.649 123.492 122.820 0.037 0.000 2.249 44 A HA 0.513 5.017 4.320 0.306 0.000 0.281 44 A C -0.392 177.233 177.584 0.069 0.000 1.127 44 A CA -0.455 51.608 52.037 0.043 0.000 0.833 44 A CB -0.005 19.019 19.000 0.041 0.000 1.140 44 A HN 0.517 nan 8.150 nan 0.000 0.502 45 L N 0.123 121.396 121.223 0.084 0.000 2.395 45 L HA 0.441 4.965 4.340 0.306 0.000 0.269 45 L C 0.447 177.419 176.870 0.169 0.000 1.133 45 L CA 0.034 54.959 54.840 0.143 0.000 0.812 45 L CB 0.866 43.015 42.059 0.151 0.000 1.125 45 L HN 0.852 nan 8.230 nan 0.000 0.452 46 E N 1.692 122.016 120.200 0.206 0.000 2.260 46 E HA 0.146 4.680 4.350 0.306 0.000 0.266 46 E C -1.762 175.015 176.600 0.295 0.000 0.887 46 E CA -0.751 55.777 56.400 0.214 0.000 0.777 46 E CB 1.258 31.037 29.700 0.131 0.000 1.205 46 E HN 0.485 nan 8.360 nan 0.000 0.414 47 W N 7.387 128.773 121.300 0.144 0.000 2.388 47 W HA 0.246 5.089 4.660 0.304 0.000 0.308 47 W C -0.275 176.328 176.519 0.139 0.000 1.263 47 W CA -0.299 57.138 57.345 0.154 0.000 1.286 47 W CB 0.576 30.112 29.460 0.127 0.000 1.294 47 W HN 0.679 nan 8.180 nan 0.000 0.493 48 L N 5.799 126.803 121.223 -0.364 0.000 2.249 48 L HA 0.414 4.938 4.340 0.306 0.000 0.207 48 L C 1.299 177.648 176.870 -0.868 0.000 1.090 48 L CA 0.721 55.357 54.840 -0.339 0.000 0.802 48 L CB -0.773 41.299 42.059 0.022 0.000 0.947 48 L HN 0.658 nan 8.230 nan 0.000 0.453 49 G N -0.244 107.513 108.800 -1.739 0.000 2.352 49 G HA2 0.271 4.415 3.960 0.306 0.000 0.302 49 G HA3 0.271 4.415 3.960 0.306 0.000 0.302 49 G C -1.658 172.757 174.900 -0.809 0.000 1.370 49 G CA -0.550 43.428 45.100 -1.870 0.000 0.918 49 G HN -0.051 nan 8.290 nan 0.000 0.610 50 F N -1.001 118.862 119.950 -0.145 0.000 2.691 50 F HA 0.936 5.656 4.527 0.323 0.000 0.334 50 F C -0.450 175.349 175.800 -0.001 0.000 1.107 50 F CA -2.100 55.955 58.000 0.093 0.000 0.991 50 F CB 1.264 40.500 39.000 0.393 0.000 1.400 50 F HN 0.729 nan 8.300 nan 0.000 0.503 51 I N 0.025 120.863 120.570 0.447 0.000 3.206 51 I HA 0.571 4.924 4.170 0.306 0.000 0.313 51 I C 1.198 177.292 176.117 -0.038 0.000 1.103 51 I CA -0.548 60.892 61.300 0.233 0.000 0.985 51 I CB 2.038 40.149 38.000 0.185 0.000 1.240 51 I HN 1.089 nan 8.210 nan 0.000 0.464 52 A N 2.479 125.190 122.820 -0.182 0.000 4.391 52 A HA -0.344 4.160 4.320 0.306 0.000 0.241 52 A C 1.648 179.170 177.584 -0.103 0.000 1.011 52 A CA 2.509 54.499 52.037 -0.078 0.000 1.066 52 A CB -1.309 17.702 19.000 0.018 0.000 1.053 52 A HN 0.733 nan 8.150 nan 0.000 0.519 53 K N -2.543 117.764 120.400 -0.155 0.000 2.284 53 K HA 0.286 4.790 4.320 0.306 0.000 0.198 53 K C 1.475 177.992 176.600 -0.138 0.000 1.048 53 K CA 1.220 57.429 56.287 -0.131 0.000 0.987 53 K CB -0.149 32.275 32.500 -0.126 0.000 0.800 53 K HN 1.569 nan 8.250 nan 0.000 0.486 54 G N 0.408 109.065 108.800 -0.238 0.000 2.148 54 G HA2 -0.227 3.917 3.960 0.306 0.000 0.157 54 G HA3 -0.227 3.917 3.960 0.306 0.000 0.157 54 G C -0.288 174.626 174.900 0.024 0.000 1.012 54 G CA -0.247 44.797 45.100 -0.093 0.000 0.677 54 G HN 0.129 nan 8.290 nan 0.000 0.506 55 Y N -0.382 119.899 120.300 -0.032 0.000 3.721 55 Y HA -0.294 4.447 4.550 0.319 0.000 0.218 55 Y C 1.761 177.665 175.900 0.006 0.000 1.188 55 Y CA 1.578 59.660 58.100 -0.029 0.000 1.607 55 Y CB -2.704 35.766 38.460 0.016 0.000 1.496 55 Y HN 0.944 nan 8.280 nan 0.000 0.626 56 T N -1.712 112.893 114.554 0.085 0.000 2.813 56 T HA 0.591 5.125 4.350 0.306 0.000 0.297 56 T C 0.514 175.289 174.700 0.126 0.000 1.036 56 T CA -0.331 61.834 62.100 0.108 0.000 1.044 56 T CB 2.051 70.971 68.868 0.086 0.000 0.993 56 T HN 0.658 nan 8.240 nan 0.000 0.535 57 V N -1.865 118.133 119.914 0.140 0.000 2.919 57 V HA 0.883 5.187 4.120 0.306 0.000 0.316 57 V C -0.776 175.320 176.094 0.003 0.000 1.077 57 V CA -1.044 61.300 62.300 0.073 0.000 0.977 57 V CB 1.881 33.744 31.823 0.066 0.000 1.039 57 V HN 0.925 nan 8.190 nan 0.000 0.441 58 E N 0.697 120.713 120.200 -0.307 0.000 2.367 58 E HA 0.632 5.166 4.350 0.306 0.000 0.273 58 E C -1.965 174.279 176.600 -0.593 0.000 0.903 58 E CA -0.299 55.933 56.400 -0.279 0.000 0.764 58 E CB 2.617 32.113 29.700 -0.341 0.000 1.252 58 E HN 0.832 nan 8.360 nan 0.000 0.446 59 Y N -0.645 119.607 120.300 -0.080 0.000 2.524 59 Y HA 0.261 4.997 4.550 0.309 0.000 0.347 59 Y C 0.508 176.406 175.900 -0.004 0.000 1.005 59 Y CA -1.025 56.999 58.100 -0.127 0.000 1.025 59 Y CB 1.885 40.300 38.460 -0.074 0.000 1.275 59 Y HN 0.391 nan 8.280 nan 0.000 0.460 60 S N 0.568 116.333 115.700 0.109 0.000 2.592 60 S HA 0.441 5.095 4.470 0.306 0.000 0.271 60 S C 1.119 175.779 174.600 0.101 0.000 1.326 60 S CA -0.202 58.108 58.200 0.182 0.000 1.024 60 S CB 1.537 64.846 63.200 0.181 0.000 0.921 60 S HN 0.939 nan 8.310 nan 0.000 0.527 61 A N 2.327 125.199 122.820 0.087 0.000 2.024 61 A HA -0.074 4.430 4.320 0.306 0.000 0.220 61 A C 2.404 179.982 177.584 -0.010 0.000 1.164 61 A CA 1.852 53.910 52.037 0.036 0.000 0.643 61 A CB -1.550 17.472 19.000 0.036 0.000 0.806 61 A HN 1.356 nan 8.150 nan 0.000 0.451 62 S N -0.364 115.328 115.700 -0.013 0.000 2.402 62 S HA -0.081 4.572 4.470 0.306 0.000 0.229 62 S C 1.387 175.887 174.600 -0.167 0.000 1.021 62 S CA 1.514 59.676 58.200 -0.064 0.000 0.974 62 S CB -0.683 62.493 63.200 -0.040 0.000 0.800 62 S HN 1.202 nan 8.310 nan 0.000 0.484 63 V N -2.697 117.099 119.914 -0.197 0.000 3.432 63 V HA 0.455 4.759 4.120 0.306 0.000 0.298 63 V C 0.349 176.304 176.094 -0.231 0.000 1.464 63 V CA -0.622 61.435 62.300 -0.405 0.000 1.046 63 V CB -0.699 30.755 31.823 -0.614 0.000 0.887 63 V HN 0.291 nan 8.190 nan 0.000 0.441 64 K N 1.442 121.770 120.400 -0.120 0.000 2.447 64 K HA 0.422 4.926 4.320 0.306 0.000 0.281 64 K C 1.324 177.813 176.600 -0.185 0.000 1.031 64 K CA 1.397 57.592 56.287 -0.154 0.000 1.019 64 K CB 0.158 32.619 32.500 -0.066 0.000 0.918 64 K HN 0.719 nan 8.250 nan 0.000 0.476 65 G N 4.322 112.964 108.800 -0.264 0.000 2.659 65 G HA2 -0.312 3.832 3.960 0.306 0.000 0.212 65 G HA3 -0.312 3.832 3.960 0.306 0.000 0.212 65 G C 1.055 175.895 174.900 -0.100 0.000 1.226 65 G CA 0.224 45.221 45.100 -0.172 0.000 0.739 65 G HN 0.657 nan 8.290 nan 0.000 0.528 66 R N -0.331 120.139 120.500 -0.050 0.000 2.057 66 R HA 0.254 4.778 4.340 0.306 0.000 0.229 66 R C 0.785 177.261 176.300 0.294 0.000 1.136 66 R CA 1.070 57.225 56.100 0.091 0.000 0.952 66 R CB -0.189 30.158 30.300 0.077 0.000 0.848 66 R HN 0.300 nan 8.270 nan 0.000 0.430 67 F N 0.380 120.275 119.950 -0.093 0.000 2.379 67 F HA 0.335 5.045 4.527 0.305 0.000 0.332 67 F C 0.623 176.393 175.800 -0.050 0.000 1.096 67 F CA -0.952 57.012 58.000 -0.060 0.000 1.105 67 F CB 1.514 40.512 39.000 -0.003 0.000 1.189 67 F HN -0.216 nan 8.300 nan 0.000 0.515 68 T N 3.849 118.516 114.554 0.187 0.000 2.971 68 T HA 0.681 5.215 4.350 0.306 0.000 0.304 68 T C -0.967 173.880 174.700 0.244 0.000 1.038 68 T CA -0.463 61.788 62.100 0.251 0.000 1.007 68 T CB 0.586 69.497 68.868 0.071 0.000 1.055 68 T HN 0.371 nan 8.240 nan 0.000 0.451 69 I N 4.392 125.181 120.570 0.364 0.000 2.377 69 I HA 0.589 4.943 4.170 0.306 0.000 0.293 69 I C 0.244 176.505 176.117 0.239 0.000 0.987 69 I CA -0.566 60.867 61.300 0.221 0.000 1.185 69 I CB 1.961 40.050 38.000 0.147 0.000 1.341 69 I HN 0.768 nan 8.210 nan 0.000 0.455 70 S N 5.976 121.843 115.700 0.278 0.000 2.588 70 S HA 0.822 5.476 4.470 0.306 0.000 0.275 70 S C -0.768 174.090 174.600 0.430 0.000 1.130 70 S CA -1.103 57.266 58.200 0.281 0.000 0.855 70 S CB 2.465 65.773 63.200 0.179 0.000 1.116 70 S HN 0.764 nan 8.310 nan 0.000 0.472 71 R N -0.132 120.589 120.500 0.368 0.000 2.867 71 R HA 0.683 5.207 4.340 0.306 0.000 0.268 71 R C -1.902 174.616 176.300 0.364 0.000 1.014 71 R CA -0.785 55.573 56.100 0.430 0.000 0.946 71 R CB 1.333 31.877 30.300 0.406 0.000 1.208 71 R HN 0.552 nan 8.270 nan 0.000 0.477 72 D N 0.560 121.169 120.400 0.348 0.000 2.434 72 D HA 0.216 5.040 4.640 0.306 0.000 0.275 72 D C -0.090 176.241 176.300 0.053 0.000 1.172 72 D CA -0.309 53.808 54.000 0.195 0.000 0.916 72 D CB 0.529 41.494 40.800 0.275 0.000 1.041 72 D HN 0.674 nan 8.370 nan 0.000 0.501 73 N N 0.095 118.859 118.700 0.105 0.000 2.096 73 N HA -0.276 4.648 4.740 0.306 0.000 0.195 73 N C 1.961 177.481 175.510 0.015 0.000 1.017 73 N CA 1.926 55.069 53.050 0.154 0.000 0.870 73 N CB 0.214 38.715 38.487 0.023 0.000 1.024 73 N HN 0.346 nan 8.380 nan 0.000 0.434 74 S N 1.057 116.744 115.700 -0.022 0.000 2.359 74 S HA -0.250 4.404 4.470 0.306 0.000 0.222 74 S C 1.718 176.260 174.600 -0.097 0.000 1.038 74 S CA 1.199 59.374 58.200 -0.041 0.000 1.051 74 S CB -0.531 62.652 63.200 -0.028 0.000 0.944 74 S HN 0.382 nan 8.310 nan 0.000 0.433 75 Q N 0.744 120.467 119.800 -0.129 0.000 2.425 75 Q HA 0.281 4.804 4.340 0.306 0.000 0.204 75 Q C -0.209 175.573 176.000 -0.365 0.000 0.933 75 Q CA 0.304 56.000 55.803 -0.178 0.000 0.939 75 Q CB 0.100 28.772 28.738 -0.109 0.000 1.044 75 Q HN 0.570 nan 8.270 nan 0.000 0.513 76 S N 0.654 115.998 115.700 -0.594 0.000 3.711 76 S HA -0.156 4.498 4.470 0.306 0.000 0.374 76 S C -0.304 173.495 174.600 -1.335 0.000 0.969 76 S CA 0.414 57.736 58.200 -1.464 0.000 1.198 76 S CB -1.491 61.129 63.200 -0.967 0.000 0.903 76 S HN 0.357 nan 8.310 nan 0.000 0.493 77 I N 1.045 121.081 120.570 -0.890 0.000 2.436 77 I HA 0.502 4.855 4.170 0.306 0.000 0.289 77 I C -0.071 175.712 176.117 -0.558 0.000 1.010 77 I CA -0.901 60.035 61.300 -0.607 0.000 1.098 77 I CB 1.612 39.330 38.000 -0.471 0.000 1.266 77 I HN 0.198 nan 8.210 nan 0.000 0.434 78 L N 7.466 128.494 121.223 -0.326 0.000 2.357 78 L HA 0.516 5.040 4.340 0.306 0.000 0.273 78 L C -1.373 175.366 176.870 -0.218 0.000 1.080 78 L CA 0.127 54.932 54.840 -0.058 0.000 0.803 78 L CB 0.754 42.894 42.059 0.135 0.000 1.174 78 L HN 0.308 nan 8.230 nan 0.000 0.443 79 Y N 4.211 124.774 120.300 0.438 0.000 2.512 79 Y HA 0.632 5.366 4.550 0.307 0.000 0.348 79 Y C -0.927 175.042 175.900 0.114 0.000 0.990 79 Y CA -0.966 57.302 58.100 0.280 0.000 1.033 79 Y CB 1.792 40.314 38.460 0.103 0.000 1.259 79 Y HN 0.461 nan 8.280 nan 0.000 0.461 80 L N 3.022 124.111 121.223 -0.224 0.000 2.377 80 L HA 0.525 5.049 4.340 0.306 0.000 0.270 80 L C -1.018 175.562 176.870 -0.483 0.000 0.991 80 L CA -0.715 53.712 54.840 -0.688 0.000 0.851 80 L CB 1.233 42.257 42.059 -1.724 0.000 1.218 80 L HN 0.647 nan 8.230 nan 0.000 0.420 81 Q N 4.758 124.384 119.800 -0.291 0.000 2.279 81 Q HA 0.594 5.117 4.340 0.306 0.000 0.256 81 Q C -1.483 174.282 176.000 -0.392 0.000 0.937 81 Q CA 0.062 55.702 55.803 -0.272 0.000 0.933 81 Q CB 0.975 29.629 28.738 -0.138 0.000 1.189 81 Q HN 0.648 nan 8.270 nan 0.000 0.417 82 L N 4.676 125.945 121.223 0.077 0.000 2.392 82 L HA 0.327 4.851 4.340 0.306 0.000 0.262 82 L C -0.511 176.414 176.870 0.091 0.000 1.498 82 L CA -0.153 54.747 54.840 0.101 0.000 0.820 82 L CB 0.658 42.740 42.059 0.038 0.000 0.990 82 L HN 0.757 nan 8.230 nan 0.000 0.520 83 R N 0.209 120.769 120.500 0.099 0.000 2.861 83 R HA 0.157 4.681 4.340 0.306 0.000 0.268 83 R C 1.566 177.907 176.300 0.069 0.000 1.027 83 R CA 0.731 56.871 56.100 0.066 0.000 1.163 83 R CB 0.665 30.994 30.300 0.047 0.000 1.060 83 R HN 0.567 nan 8.270 nan 0.000 0.483 84 A N 1.800 124.650 122.820 0.049 0.000 2.019 84 A HA -0.161 4.343 4.320 0.306 0.000 0.219 84 A C 1.486 179.103 177.584 0.054 0.000 1.164 84 A CA 1.724 53.789 52.037 0.047 0.000 0.644 84 A CB -0.376 18.644 19.000 0.033 0.000 0.805 84 A HN 0.788 nan 8.150 nan 0.000 0.449 85 E N -0.333 119.898 120.200 0.052 0.000 2.444 85 E HA -0.005 4.528 4.350 0.306 0.000 0.191 85 E C -0.043 176.602 176.600 0.074 0.000 1.041 85 E CA 0.286 56.716 56.400 0.050 0.000 0.883 85 E CB -0.330 29.387 29.700 0.029 0.000 1.024 85 E HN 0.435 nan 8.360 nan 0.000 0.470 86 D N 0.904 121.376 120.400 0.120 0.000 2.289 86 D HA 0.018 4.842 4.640 0.306 0.000 0.207 86 D C -0.011 176.447 176.300 0.264 0.000 0.966 86 D CA 0.279 54.416 54.000 0.228 0.000 0.868 86 D CB 0.240 41.224 40.800 0.307 0.000 0.943 86 D HN 0.048 nan 8.370 nan 0.000 0.514 87 S N 0.519 116.323 115.700 0.173 0.000 2.552 87 S HA 0.410 5.064 4.470 0.306 0.000 0.289 87 S C 0.393 175.059 174.600 0.109 0.000 1.304 87 S CA 0.053 58.349 58.200 0.159 0.000 1.063 87 S CB 1.221 64.479 63.200 0.097 0.000 0.848 87 S HN 0.409 nan 8.310 nan 0.000 0.499 88 A N 2.509 125.400 122.820 0.118 0.000 2.395 88 A HA 0.504 5.008 4.320 0.306 0.000 0.297 88 A C -0.564 177.013 177.584 -0.012 0.000 0.966 88 A CA -1.036 50.993 52.037 -0.014 0.000 0.570 88 A CB -0.104 18.810 19.000 -0.143 0.000 1.447 88 A HN 0.572 nan 8.150 nan 0.000 0.511 89 T N 1.333 115.832 114.554 -0.091 0.000 2.794 89 T HA 0.533 5.066 4.350 0.306 0.000 0.296 89 T C -1.061 173.459 174.700 -0.299 0.000 0.949 89 T CA 0.814 62.827 62.100 -0.145 0.000 1.101 89 T CB -0.187 68.548 68.868 -0.221 0.000 0.905 89 T HN 0.350 nan 8.240 nan 0.000 0.516 90 Y N 2.459 122.661 120.300 -0.164 0.000 2.342 90 Y HA 0.397 5.130 4.550 0.305 0.000 0.338 90 Y C -0.408 175.499 175.900 0.011 0.000 0.965 90 Y CA -0.957 57.161 58.100 0.031 0.000 1.159 90 Y CB 0.687 39.238 38.460 0.152 0.000 1.157 90 Y HN 0.573 nan 8.280 nan 0.000 0.486 91 Y N 2.461 123.016 120.300 0.426 0.000 2.331 91 Y HA 0.421 5.155 4.550 0.306 0.000 0.338 91 Y C 0.407 176.364 175.900 0.095 0.000 0.992 91 Y CA -1.469 56.820 58.100 0.314 0.000 1.121 91 Y CB 0.862 39.590 38.460 0.447 0.000 1.184 91 Y HN 0.686 nan 8.280 nan 0.000 0.469 92 c N 1.459 119.997 118.600 -0.104 0.000 2.405 92 c HA 0.991 5.745 4.570 0.306 0.000 0.365 92 c C 0.218 174.068 174.090 -0.400 0.000 1.233 92 c CA -0.521 55.396 56.329 -0.686 0.000 2.230 92 c CB -0.149 41.697 42.510 -1.107 0.000 2.443 92 c HN 1.012 nan 8.230 nan 0.000 0.556 93 A N 3.108 125.616 122.820 -0.519 0.000 2.566 93 A HA 0.833 5.337 4.320 0.306 0.000 0.292 93 A C -0.742 176.607 177.584 -0.392 0.000 1.112 93 A CA -0.838 50.850 52.037 -0.581 0.000 0.707 93 A CB 1.132 19.405 19.000 -1.211 0.000 1.302 93 A HN 0.996 nan 8.150 nan 0.000 0.409 94 R N 1.030 121.312 120.500 -0.363 0.000 2.207 94 R HA 0.420 4.944 4.340 0.306 0.000 0.334 94 R C -1.340 174.818 176.300 -0.236 0.000 1.013 94 R CA -0.273 55.642 56.100 -0.309 0.000 0.858 94 R CB 0.558 30.551 30.300 -0.511 0.000 1.094 94 R HN 0.828 nan 8.270 nan 0.000 0.457 95 D N 1.741 122.069 120.400 -0.120 0.000 2.621 95 D HA 0.762 5.585 4.640 0.306 0.000 0.255 95 D C -0.332 175.860 176.300 -0.180 0.000 1.122 95 D CA -0.191 53.736 54.000 -0.122 0.000 1.096 95 D CB 2.178 42.944 40.800 -0.057 0.000 1.282 95 D HN 0.688 nan 8.370 nan 0.000 0.619 96 G N -1.072 107.383 108.800 -0.575 0.000 2.343 96 G HA2 0.096 4.240 3.960 0.306 0.000 0.289 96 G HA3 0.096 4.240 3.960 0.306 0.000 0.289 96 G C -1.084 173.182 174.900 -1.055 0.000 1.295 96 G CA -0.178 44.221 45.100 -1.167 0.000 0.869 96 G HN 0.458 nan 8.290 nan 0.000 0.522 97 Y N -0.890 118.818 120.300 -0.987 0.000 2.555 97 Y HA 0.520 5.166 4.550 0.160 0.000 0.259 97 Y C 1.668 177.308 175.900 -0.432 0.000 1.179 97 Y CA -0.562 57.161 58.100 -0.628 0.000 1.230 97 Y CB -0.224 37.914 38.460 -0.536 0.000 1.146 97 Y HN 0.372 nan 8.280 nan 0.000 0.526 98 Y N 0.890 121.027 120.300 -0.272 0.000 2.153 98 Y HA -0.078 4.516 4.550 0.073 0.000 0.289 98 Y C 2.246 178.102 175.900 -0.073 0.000 1.119 98 Y CA 1.170 59.190 58.100 -0.132 0.000 1.116 98 Y CB -0.840 37.526 38.460 -0.156 0.000 1.004 98 Y HN 0.177 nan 8.280 nan 0.000 0.501 99 V N -2.498 117.464 119.914 0.080 0.000 3.608 99 V HA 0.176 4.479 4.120 0.306 0.000 0.203 99 V C 0.846 176.920 176.094 -0.033 0.000 1.154 99 V CA -0.409 61.904 62.300 0.022 0.000 1.386 99 V CB -0.707 31.127 31.823 0.019 0.000 1.486 99 V HN 0.051 nan 8.190 nan 0.000 0.491 100 M N 3.076 122.676 119.600 -0.000 0.000 2.538 100 M HA 0.168 4.832 4.480 0.306 0.000 0.327 100 M C 0.376 176.699 176.300 0.040 0.000 1.545 100 M CA 0.006 55.244 55.300 -0.103 0.000 1.380 100 M CB 0.185 32.565 32.600 -0.365 0.000 1.657 100 M HN 0.725 nan 8.290 nan 0.000 0.459 101 D N 1.312 121.661 120.400 -0.086 0.000 2.348 101 D HA -0.068 4.756 4.640 0.306 0.000 0.211 101 D C -0.572 175.482 176.300 -0.410 0.000 0.998 101 D CA 0.744 54.627 54.000 -0.195 0.000 0.873 101 D CB 0.035 40.680 40.800 -0.259 0.000 0.925 101 D HN 0.356 nan 8.370 nan 0.000 0.524 102 Y N -0.984 119.274 120.300 -0.070 0.000 2.421 102 Y HA 0.438 5.168 4.550 0.300 0.000 0.339 102 Y C -0.995 174.873 175.900 -0.054 0.000 0.996 102 Y CA -1.255 56.831 58.100 -0.024 0.000 1.046 102 Y CB 1.330 39.664 38.460 -0.209 0.000 1.226 102 Y HN -0.230 nan 8.280 nan 0.000 0.445 103 W N 0.990 122.317 121.300 0.046 0.000 2.820 103 W HA 0.764 5.610 4.660 0.308 0.000 0.350 103 W C 0.360 176.920 176.519 0.068 0.000 1.116 103 W CA -1.183 56.173 57.345 0.018 0.000 1.146 103 W CB 1.261 30.679 29.460 -0.071 0.000 1.433 103 W HN 0.663 nan 8.180 nan 0.000 0.561 104 G N 0.284 109.289 108.800 0.342 0.000 2.537 104 G HA2 0.330 4.474 3.960 0.306 0.000 0.297 104 G HA3 0.330 4.474 3.960 0.306 0.000 0.297 104 G C 0.285 175.420 174.900 0.391 0.000 1.310 104 G CA -0.465 44.806 45.100 0.285 0.000 1.027 104 G HN 0.436 nan 8.290 nan 0.000 0.505 105 Q N -0.492 119.486 119.800 0.298 0.000 2.424 105 Q HA 0.242 4.766 4.340 0.306 0.000 0.204 105 Q C 1.057 177.251 176.000 0.324 0.000 0.933 105 Q CA 0.676 56.659 55.803 0.301 0.000 0.929 105 Q CB -0.146 28.697 28.738 0.175 0.000 1.037 105 Q HN 1.571 nan 8.270 nan 0.000 0.511 106 G N 1.551 110.485 108.800 0.223 0.000 2.730 106 G HA2 -0.128 4.016 3.960 0.306 0.000 0.686 106 G HA3 -0.128 4.016 3.960 0.306 0.000 0.686 106 G C -0.491 174.395 174.900 -0.023 0.000 1.343 106 G CA -0.311 44.714 45.100 -0.126 0.000 0.826 106 G HN 0.506 nan 8.290 nan 0.000 0.582 107 T N -1.919 112.630 114.554 -0.008 0.000 2.879 107 T HA 0.705 5.238 4.350 0.306 0.000 0.290 107 T C 0.016 174.760 174.700 0.074 0.000 0.993 107 T CA 0.232 62.363 62.100 0.053 0.000 0.975 107 T CB 1.836 70.756 68.868 0.087 0.000 0.981 107 T HN 1.776 nan 8.240 nan 0.000 0.439 108 S N 2.031 117.762 115.700 0.052 0.000 2.523 108 S HA 0.549 5.203 4.470 0.306 0.000 0.275 108 S C -0.249 174.404 174.600 0.088 0.000 1.281 108 S CA -0.510 57.730 58.200 0.067 0.000 1.050 108 S CB 0.118 63.343 63.200 0.042 0.000 0.937 108 S HN 0.663 nan 8.310 nan 0.000 0.492 109 V N 5.321 125.316 119.914 0.135 0.000 2.444 109 V HA 0.474 4.777 4.120 0.306 0.000 0.294 109 V C -0.268 175.884 176.094 0.095 0.000 1.022 109 V CA -0.604 61.765 62.300 0.115 0.000 0.850 109 V CB 1.848 33.779 31.823 0.180 0.000 0.992 109 V HN 0.981 nan 8.190 nan 0.000 0.426 110 T N 4.217 118.805 114.554 0.058 0.000 2.809 110 T HA 0.481 5.015 4.350 0.306 0.000 0.284 110 T C -0.395 174.328 174.700 0.038 0.000 0.992 110 T CA -0.442 61.687 62.100 0.049 0.000 0.957 110 T CB 1.646 70.536 68.868 0.036 0.000 0.942 110 T HN 0.282 nan 8.240 nan 0.000 0.439 111 V N 3.881 123.821 119.914 0.042 0.000 2.334 111 V HA 0.480 4.784 4.120 0.306 0.000 0.267 111 V C -0.039 176.070 176.094 0.026 0.000 1.040 111 V CA -0.460 61.861 62.300 0.033 0.000 0.866 111 V CB 0.677 32.526 31.823 0.042 0.000 1.019 111 V HN 1.003 nan 8.190 nan 0.000 0.468 112 S N 3.009 118.720 115.700 0.019 0.000 2.532 112 S HA 0.515 5.169 4.470 0.306 0.000 0.299 112 S C 0.119 174.725 174.600 0.011 0.000 1.105 112 S CA -0.622 57.587 58.200 0.015 0.000 1.018 112 S CB 1.860 65.069 63.200 0.014 0.000 1.021 112 S HN 0.643 nan 8.310 nan 0.000 0.483 113 S N 0.000 115.706 115.700 0.011 0.000 2.498 113 S HA 0.000 4.654 4.470 0.306 0.000 0.327 113 S CA 0.000 58.205 58.200 0.008 0.000 1.107 113 S CB 0.000 63.205 63.200 0.008 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517