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 3duu_1_D 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 0.000 176.556 176.600 -0.073 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 V N 4.024 123.833 119.914 -0.176 0.000 2.599 2 V HA 0.121 4.242 4.120 0.001 0.000 0.300 2 V C 0.086 176.108 176.094 -0.119 0.000 1.034 2 V CA 0.641 62.814 62.300 -0.213 0.000 1.115 2 V CB 0.413 31.764 31.823 -0.786 0.000 0.934 2 V HN 0.523 nan 8.190 nan 0.000 0.485 3 K N 5.686 126.086 120.400 -0.000 0.000 2.482 3 K HA 0.678 4.998 4.320 0.001 0.000 0.251 3 K C -1.444 175.192 176.600 0.059 0.000 0.936 3 K CA -0.673 55.623 56.287 0.015 0.000 0.791 3 K CB 2.354 34.858 32.500 0.005 0.000 1.213 3 K HN 0.438 nan 8.250 nan 0.000 0.428 4 L N 2.641 123.896 121.223 0.054 0.000 2.346 4 L HA 0.631 4.971 4.340 0.001 0.000 0.276 4 L C -0.799 176.096 176.870 0.041 0.000 1.006 4 L CA -1.326 53.542 54.840 0.047 0.000 0.817 4 L CB 2.029 44.114 42.059 0.042 0.000 1.272 4 L HN 0.326 nan 8.230 nan 0.000 0.421 5 V N 2.129 122.050 119.914 0.013 0.000 2.462 5 V HA 0.243 4.363 4.120 0.001 0.000 0.288 5 V C -0.500 175.616 176.094 0.037 0.000 1.020 5 V CA -0.710 61.606 62.300 0.027 0.000 0.857 5 V CB 1.755 33.582 31.823 0.006 0.000 1.013 5 V HN 0.712 nan 8.190 nan 0.000 0.431 6 E N 2.621 122.872 120.200 0.085 0.000 2.319 6 E HA 0.790 5.141 4.350 0.001 0.000 0.268 6 E C 0.098 176.763 176.600 0.109 0.000 1.050 6 E CA -0.151 56.336 56.400 0.146 0.000 0.878 6 E CB 1.545 31.378 29.700 0.222 0.000 1.066 6 E HN 0.844 nan 8.360 nan 0.000 0.406 7 S N -0.537 115.229 115.700 0.110 0.000 2.703 7 S HA 0.704 5.174 4.470 0.001 0.000 0.273 7 S C 0.646 175.268 174.600 0.037 0.000 1.178 7 S CA -0.610 57.627 58.200 0.061 0.000 0.838 7 S CB 1.180 64.405 63.200 0.043 0.000 1.178 7 S HN 0.982 nan 8.310 nan 0.000 0.494 8 G N -0.550 108.257 108.800 0.012 0.000 2.195 8 G HA2 0.026 3.987 3.960 0.001 0.000 0.246 8 G HA3 0.026 3.987 3.960 0.001 0.000 0.246 8 G C 0.562 175.432 174.900 -0.051 0.000 0.984 8 G CA 0.171 45.261 45.100 -0.017 0.000 0.633 8 G HN 1.591 nan 8.290 nan 0.000 0.525 9 G N -0.260 108.513 108.800 -0.045 0.000 2.444 9 G HA2 0.720 4.681 3.960 0.001 0.000 0.268 9 G HA3 0.720 4.681 3.960 0.001 0.000 0.268 9 G C 0.590 175.468 174.900 -0.036 0.000 1.203 9 G CA 0.780 45.843 45.100 -0.062 0.000 0.835 9 G HN 1.424 nan 8.290 nan 0.000 0.543 10 G N -0.062 108.713 108.800 -0.041 0.000 3.046 10 G HA2 0.485 4.446 3.960 0.001 0.000 0.137 10 G HA3 0.485 4.446 3.960 0.001 0.000 0.137 10 G C -1.402 173.487 174.900 -0.018 0.000 1.207 10 G CA -0.245 44.842 45.100 -0.023 0.000 1.218 10 G HN 1.128 nan 8.290 nan 0.000 0.625 11 L N 0.965 122.177 121.223 -0.018 0.000 2.346 11 L HA 0.842 5.182 4.340 0.001 0.000 0.276 11 L C -0.892 175.965 176.870 -0.023 0.000 1.006 11 L CA -0.780 54.052 54.840 -0.013 0.000 0.817 11 L CB 2.154 44.209 42.059 -0.005 0.000 1.272 11 L HN 0.433 nan 8.230 nan 0.000 0.421 12 V N 3.296 123.197 119.914 -0.021 0.000 2.735 12 V HA 0.486 4.607 4.120 0.001 0.000 0.310 12 V C -0.312 175.773 176.094 -0.015 0.000 1.061 12 V CA -0.752 61.531 62.300 -0.028 0.000 0.913 12 V CB 1.502 33.298 31.823 -0.046 0.000 1.005 12 V HN 0.833 nan 8.190 nan 0.000 0.428 13 Q N 2.790 122.580 119.800 -0.016 0.000 2.327 13 Q HA 0.334 4.675 4.340 0.001 0.000 0.254 13 Q C -2.419 173.577 176.000 -0.006 0.000 0.952 13 Q CA -1.656 54.142 55.803 -0.009 0.000 0.884 13 Q CB 1.530 30.262 28.738 -0.010 0.000 1.224 13 Q HN 0.485 nan 8.270 nan 0.000 0.422 14 P HA 0.014 nan 4.420 nan 0.000 0.268 14 P C 0.164 177.465 177.300 0.003 0.000 1.205 14 P CA 0.829 63.933 63.100 0.006 0.000 0.771 14 P CB 0.567 32.272 31.700 0.009 0.000 0.858 15 G N 1.145 109.949 108.800 0.007 0.000 2.225 15 G HA2 -0.163 3.797 3.960 0.001 0.000 0.254 15 G HA3 -0.163 3.797 3.960 0.001 0.000 0.254 15 G C 0.625 175.524 174.900 -0.002 0.000 0.988 15 G CA -0.023 45.079 45.100 0.003 0.000 0.625 15 G HN 0.892 nan 8.290 nan 0.000 0.527 16 G N -0.712 108.083 108.800 -0.008 0.000 2.543 16 G HA2 0.683 4.643 3.960 0.001 0.000 0.267 16 G HA3 0.683 4.643 3.960 0.001 0.000 0.267 16 G C -0.201 174.678 174.900 -0.035 0.000 1.406 16 G CA 0.579 45.665 45.100 -0.022 0.000 1.048 16 G HN 1.081 nan 8.290 nan 0.000 0.548 17 S N -1.524 114.141 115.700 -0.059 0.000 2.541 17 S HA 0.603 5.073 4.470 0.001 0.000 0.271 17 S C -1.496 173.030 174.600 -0.122 0.000 1.133 17 S CA -0.351 57.792 58.200 -0.095 0.000 0.876 17 S CB 1.880 65.029 63.200 -0.084 0.000 1.105 17 S HN 0.692 nan 8.310 nan 0.000 0.470 18 L N 1.806 122.919 121.223 -0.184 0.000 2.434 18 L HA 0.676 5.017 4.340 0.001 0.000 0.260 18 L C -0.918 175.803 176.870 -0.248 0.000 0.983 18 L CA -0.421 54.303 54.840 -0.193 0.000 0.820 18 L CB 1.948 43.884 42.059 -0.205 0.000 1.361 18 L HN 0.714 nan 8.230 nan 0.000 0.410 19 R N 3.030 123.415 120.500 -0.193 0.000 2.393 19 R HA 0.689 5.030 4.340 0.001 0.000 0.310 19 R C -1.620 174.581 176.300 -0.164 0.000 0.968 19 R CA -0.730 55.258 56.100 -0.187 0.000 0.867 19 R CB 1.208 31.440 30.300 -0.113 0.000 1.124 19 R HN 0.560 nan 8.270 nan 0.000 0.450 20 L N 1.774 122.853 121.223 -0.240 0.000 2.334 20 L HA 0.444 4.784 4.340 0.001 0.000 0.275 20 L C -0.289 176.596 176.870 0.026 0.000 1.036 20 L CA -0.032 54.685 54.840 -0.206 0.000 0.807 20 L CB 2.029 43.766 42.059 -0.536 0.000 1.231 20 L HN 0.611 nan 8.230 nan 0.000 0.438 21 S N 0.767 116.528 115.700 0.102 0.000 2.501 21 S HA 0.518 4.989 4.470 0.001 0.000 0.301 21 S C -0.969 173.713 174.600 0.136 0.000 1.096 21 S CA -0.482 57.731 58.200 0.022 0.000 1.063 21 S CB 1.378 64.596 63.200 0.029 0.000 1.042 21 S HN 0.683 nan 8.310 nan 0.000 0.494 22 c N 3.887 122.461 118.600 -0.043 0.000 2.344 22 c HA 0.806 5.377 4.570 0.001 0.000 0.326 22 c C 0.037 174.010 174.090 -0.195 0.000 1.201 22 c CA -0.444 55.846 56.329 -0.066 0.000 1.410 22 c CB -1.123 41.277 42.510 -0.184 0.000 2.070 22 c HN 0.939 nan 8.230 nan 0.000 0.445 23 A N 4.757 127.491 122.820 -0.142 0.000 2.304 23 A HA 0.865 5.186 4.320 0.001 0.000 0.323 23 A C 0.221 177.724 177.584 -0.136 0.000 1.195 23 A CA -0.011 51.922 52.037 -0.172 0.000 0.826 23 A CB 0.957 19.886 19.000 -0.119 0.000 1.184 23 A HN 1.186 nan 8.150 nan 0.000 0.496 24 T N -0.752 113.680 114.554 -0.203 0.000 2.907 24 T HA 0.886 5.237 4.350 0.001 0.000 0.290 24 T C -0.336 174.252 174.700 -0.187 0.000 1.066 24 T CA 0.074 62.103 62.100 -0.118 0.000 1.012 24 T CB 1.582 70.443 68.868 -0.012 0.000 1.184 24 T HN 2.103 nan 8.240 nan 0.000 0.522 25 S N -1.218 114.415 115.700 -0.112 0.000 2.597 25 S HA 0.630 5.101 4.470 0.001 0.000 0.274 25 S C 0.484 175.067 174.600 -0.027 0.000 1.132 25 S CA -0.049 58.060 58.200 -0.152 0.000 0.835 25 S CB 0.767 63.910 63.200 -0.096 0.000 1.092 25 S HN 2.587 nan 8.310 nan 0.000 0.457 26 G N 0.353 109.120 108.800 -0.055 0.000 2.144 26 G HA2 0.119 4.079 3.960 0.001 0.000 0.218 26 G HA3 0.119 4.079 3.960 0.001 0.000 0.218 26 G C -0.242 174.753 174.900 0.160 0.000 0.988 26 G CA 0.520 45.642 45.100 0.036 0.000 0.659 26 G HN 2.161 nan 8.290 nan 0.000 0.522 27 F N -2.705 117.197 119.950 -0.080 0.000 2.770 27 F HA 0.667 5.195 4.527 0.001 0.000 0.313 27 F C -0.329 175.499 175.800 0.048 0.000 1.154 27 F CA -0.939 57.030 58.000 -0.052 0.000 0.923 27 F CB 0.417 39.313 39.000 -0.173 0.000 1.301 27 F HN 0.027 nan 8.300 nan 0.000 0.449 28 T N 3.784 118.438 114.554 0.166 0.000 2.987 28 T HA 0.105 4.455 4.350 0.001 0.000 0.288 28 T C 0.819 175.647 174.700 0.213 0.000 0.981 28 T CA -0.010 62.162 62.100 0.121 0.000 1.031 28 T CB -0.430 68.544 68.868 0.177 0.000 0.976 28 T HN 0.581 nan 8.240 nan 0.000 0.612 29 F N 4.091 123.904 119.950 -0.228 0.000 2.063 29 F HA -0.290 4.238 4.527 0.001 0.000 0.297 29 F C 2.583 178.522 175.800 0.232 0.000 1.099 29 F CA 2.548 60.477 58.000 -0.119 0.000 1.220 29 F CB -0.924 37.957 39.000 -0.198 0.000 0.972 29 F HN 0.575 nan 8.300 nan 0.000 0.487 30 T N -2.910 111.692 114.554 0.079 0.000 3.072 30 T HA -0.098 4.253 4.350 0.001 0.000 0.266 30 T C 1.455 176.221 174.700 0.109 0.000 1.127 30 T CA 1.125 63.263 62.100 0.063 0.000 1.107 30 T CB -0.527 68.497 68.868 0.261 0.000 0.910 30 T HN 0.264 nan 8.240 nan 0.000 0.513 31 D N 0.222 120.719 120.400 0.162 0.000 2.277 31 D HA 0.090 4.730 4.640 0.001 0.000 0.208 31 D C -0.036 176.246 176.300 -0.030 0.000 0.962 31 D CA 0.677 54.719 54.000 0.071 0.000 0.865 31 D CB -0.041 40.787 40.800 0.047 0.000 0.939 31 D HN 0.521 nan 8.370 nan 0.000 0.510 32 Y N -0.684 119.690 120.300 0.123 0.000 2.496 32 Y HA 0.264 4.815 4.550 0.001 0.000 0.331 32 Y C 0.376 176.321 175.900 0.075 0.000 1.140 32 Y CA -1.286 56.889 58.100 0.125 0.000 1.166 32 Y CB 0.700 39.243 38.460 0.138 0.000 1.249 32 Y HN -0.218 nan 8.280 nan 0.000 0.479 33 Y N 1.265 121.506 120.300 -0.098 0.000 2.299 33 Y HA 0.298 4.849 4.550 0.001 0.000 0.335 33 Y C 0.120 175.988 175.900 -0.054 0.000 1.287 33 Y CA -1.211 56.787 58.100 -0.170 0.000 1.424 33 Y CB 0.446 38.660 38.460 -0.409 0.000 1.326 33 Y HN 0.268 nan 8.280 nan 0.000 0.567 34 M N 1.215 120.899 119.600 0.140 0.000 2.327 34 M HA 0.352 4.833 4.480 0.001 0.000 0.298 34 M C -0.812 175.570 176.300 0.137 0.000 1.065 34 M CA -0.621 54.730 55.300 0.085 0.000 0.916 34 M CB 1.982 34.633 32.600 0.084 0.000 1.630 34 M HN 0.525 nan 8.290 nan 0.000 0.442 35 S N 1.356 117.084 115.700 0.047 0.000 2.664 35 S HA 0.711 5.181 4.470 0.001 0.000 0.304 35 S C -1.479 173.030 174.600 -0.151 0.000 1.099 35 S CA -0.637 57.672 58.200 0.183 0.000 1.003 35 S CB 1.418 64.872 63.200 0.424 0.000 1.092 35 S HN 0.634 nan 8.310 nan 0.000 0.525 36 W N 0.991 122.344 121.300 0.088 0.000 2.411 36 W HA 0.620 5.280 4.660 0.001 0.000 0.317 36 W C -1.113 175.466 176.519 0.101 0.000 1.030 36 W CA -0.548 56.858 57.345 0.102 0.000 1.239 36 W CB 1.249 30.785 29.460 0.127 0.000 1.304 36 W HN 0.285 nan 8.180 nan 0.000 0.437 37 V N 5.011 125.166 119.914 0.402 0.000 2.495 37 V HA 0.594 4.714 4.120 0.001 0.000 0.298 37 V C 0.074 176.420 176.094 0.420 0.000 1.031 37 V CA -1.125 61.430 62.300 0.425 0.000 0.871 37 V CB 1.523 33.675 31.823 0.547 0.000 0.988 37 V HN 0.597 nan 8.190 nan 0.000 0.432 38 R N 3.477 124.082 120.500 0.174 0.000 2.902 38 R HA 0.859 5.199 4.340 0.001 0.000 0.258 38 R C -0.954 175.376 176.300 0.050 0.000 1.071 38 R CA -0.971 55.032 56.100 -0.162 0.000 1.024 38 R CB 2.003 31.813 30.300 -0.816 0.000 1.184 38 R HN 0.599 nan 8.270 nan 0.000 0.492 39 Q N 0.995 120.780 119.800 -0.025 0.000 2.371 39 Q HA 0.353 4.694 4.340 0.001 0.000 0.244 39 Q C -2.776 173.240 176.000 0.026 0.000 0.882 39 Q CA -2.013 53.839 55.803 0.082 0.000 0.866 39 Q CB 2.843 31.731 28.738 0.250 0.000 1.399 39 Q HN 0.474 nan 8.270 nan 0.000 0.432 40 P HA 0.199 nan 4.420 nan 0.000 0.274 40 P C -2.593 174.735 177.300 0.046 0.000 1.231 40 P CA -1.130 61.992 63.100 0.037 0.000 0.790 40 P CB 0.064 31.787 31.700 0.039 0.000 0.951 41 P HA -0.070 nan 4.420 nan 0.000 0.260 41 P C 0.892 178.214 177.300 0.038 0.000 1.172 41 P CA 1.210 64.335 63.100 0.043 0.000 0.760 41 P CB -0.179 31.543 31.700 0.038 0.000 0.773 42 G N 2.176 110.999 108.800 0.037 0.000 2.166 42 G HA2 -0.273 3.688 3.960 0.001 0.000 0.260 42 G HA3 -0.273 3.688 3.960 0.001 0.000 0.260 42 G C 0.201 175.119 174.900 0.030 0.000 0.986 42 G CA 0.430 45.548 45.100 0.030 0.000 0.683 42 G HN 0.584 nan 8.290 nan 0.000 0.527 43 K N -0.441 119.981 120.400 0.037 0.000 2.312 43 K HA 0.813 5.134 4.320 0.001 0.000 0.236 43 K C 0.678 177.303 176.600 0.042 0.000 1.079 43 K CA -0.381 55.928 56.287 0.036 0.000 0.900 43 K CB 1.439 33.961 32.500 0.037 0.000 1.297 43 K HN 0.412 nan 8.250 nan 0.000 0.498 44 A N 0.826 123.671 122.820 0.042 0.000 2.313 44 A HA 0.348 4.669 4.320 0.001 0.000 0.261 44 A C -0.184 177.443 177.584 0.072 0.000 1.090 44 A CA -0.428 51.637 52.037 0.047 0.000 0.807 44 A CB -0.058 18.968 19.000 0.044 0.000 1.055 44 A HN 0.570 nan 8.150 nan 0.000 0.492 45 L N 0.872 122.143 121.223 0.080 0.000 2.453 45 L HA 0.237 4.578 4.340 0.001 0.000 0.272 45 L C 0.701 177.668 176.870 0.160 0.000 1.182 45 L CA 0.384 55.305 54.840 0.135 0.000 0.858 45 L CB 0.361 42.495 42.059 0.126 0.000 1.120 45 L HN 0.787 nan 8.230 nan 0.000 0.474 46 E N 3.117 123.431 120.200 0.189 0.000 2.244 46 E HA 0.098 4.448 4.350 0.001 0.000 0.260 46 E C -1.406 175.361 176.600 0.277 0.000 0.884 46 E CA -0.817 55.704 56.400 0.201 0.000 0.777 46 E CB 1.171 30.947 29.700 0.127 0.000 1.197 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 W N 6.302 127.688 121.300 0.143 0.000 2.223 47 W HA 0.080 4.740 4.660 0.001 0.000 0.334 47 W C -0.252 176.362 176.519 0.157 0.000 1.334 47 W CA 0.203 57.642 57.345 0.156 0.000 1.246 47 W CB 0.533 30.065 29.460 0.119 0.000 1.184 47 W HN 0.672 nan 8.180 nan 0.000 0.563 48 L N 4.852 125.806 121.223 -0.449 0.000 2.362 48 L HA 0.487 4.828 4.340 0.001 0.000 0.204 48 L C 1.322 177.600 176.870 -0.987 0.000 1.060 48 L CA 0.692 55.281 54.840 -0.419 0.000 0.827 48 L CB -0.525 41.576 42.059 0.069 0.000 1.027 48 L HN 0.659 nan 8.230 nan 0.000 0.474 49 G N -0.634 107.315 108.800 -1.418 0.000 2.340 49 G HA2 0.405 4.366 3.960 0.001 0.000 0.299 49 G HA3 0.405 4.366 3.960 0.001 0.000 0.299 49 G C -2.032 172.684 174.900 -0.306 0.000 1.291 49 G CA -0.298 43.984 45.100 -1.362 0.000 0.841 49 G HN -0.087 nan 8.290 nan 0.000 0.500 50 F N -1.339 118.673 119.950 0.104 0.000 2.685 50 F HA 0.900 5.428 4.527 0.001 0.000 0.315 50 F C -1.085 174.746 175.800 0.051 0.000 1.126 50 F CA -2.264 55.871 58.000 0.225 0.000 0.950 50 F CB 1.104 40.381 39.000 0.461 0.000 1.360 50 F HN 0.702 nan 8.300 nan 0.000 0.469 51 I N 0.827 121.640 120.570 0.405 0.000 3.170 51 I HA 0.615 4.786 4.170 0.001 0.000 0.312 51 I C 1.171 177.204 176.117 -0.140 0.000 1.085 51 I CA -0.217 61.183 61.300 0.167 0.000 0.999 51 I CB 1.987 40.081 38.000 0.157 0.000 1.233 51 I HN 1.211 nan 8.210 nan 0.000 0.467 52 A N 2.805 125.498 122.820 -0.212 0.000 2.668 52 A HA -0.335 3.985 4.320 0.001 0.000 0.229 52 A C 1.551 179.063 177.584 -0.120 0.000 0.442 52 A CA 2.425 54.405 52.037 -0.096 0.000 1.100 52 A CB -1.550 17.476 19.000 0.042 0.000 1.410 52 A HN 0.716 nan 8.150 nan 0.000 0.684 53 K N -0.910 119.391 120.400 -0.164 0.000 2.404 53 K HA 0.323 4.643 4.320 0.001 0.000 0.194 53 K C 1.339 177.824 176.600 -0.192 0.000 1.023 53 K CA 1.034 57.236 56.287 -0.143 0.000 1.094 53 K CB -0.149 32.261 32.500 -0.149 0.000 0.841 53 K HN 1.727 nan 8.250 nan 0.000 0.523 54 G N 1.559 110.165 108.800 -0.323 0.000 2.143 54 G HA2 -0.321 3.640 3.960 0.001 0.000 0.248 54 G HA3 -0.321 3.640 3.960 0.001 0.000 0.248 54 G C -0.223 174.576 174.900 -0.169 0.000 0.991 54 G CA 0.138 45.072 45.100 -0.276 0.000 0.689 54 G HN 0.279 nan 8.290 nan 0.000 0.522 55 Y N -1.350 118.895 120.300 -0.091 0.000 3.389 55 Y HA -0.268 4.283 4.550 0.001 0.000 0.213 55 Y C 1.629 177.495 175.900 -0.056 0.000 1.272 55 Y CA 1.426 59.466 58.100 -0.100 0.000 1.444 55 Y CB -2.858 35.577 38.460 -0.043 0.000 1.445 55 Y HN 1.061 nan 8.280 nan 0.000 0.583 56 T N -2.093 112.476 114.554 0.025 0.000 2.754 56 T HA 0.690 5.041 4.350 0.001 0.000 0.286 56 T C 0.457 175.206 174.700 0.081 0.000 0.997 56 T CA -0.296 61.840 62.100 0.061 0.000 0.982 56 T CB 2.132 71.028 68.868 0.047 0.000 1.027 56 T HN 0.791 nan 8.240 nan 0.000 0.529 57 V N -1.925 118.049 119.914 0.100 0.000 2.769 57 V HA 0.852 4.973 4.120 0.001 0.000 0.312 57 V C -0.915 175.167 176.094 -0.021 0.000 1.061 57 V CA -0.971 61.352 62.300 0.038 0.000 0.931 57 V CB 1.800 33.644 31.823 0.035 0.000 1.010 57 V HN 1.001 nan 8.190 nan 0.000 0.433 58 E N 2.045 122.089 120.200 -0.260 0.000 2.393 58 E HA 0.639 4.990 4.350 0.001 0.000 0.273 58 E C -1.895 174.279 176.600 -0.710 0.000 0.918 58 E CA -0.327 55.903 56.400 -0.283 0.000 0.773 58 E CB 3.014 32.595 29.700 -0.199 0.000 1.275 58 E HN 0.835 nan 8.360 nan 0.000 0.451 59 Y N -0.730 119.510 120.300 -0.100 0.000 2.644 59 Y HA 0.288 4.839 4.550 0.001 0.000 0.338 59 Y C 0.512 176.307 175.900 -0.175 0.000 1.119 59 Y CA -1.008 56.941 58.100 -0.252 0.000 1.060 59 Y CB 1.631 40.010 38.460 -0.134 0.000 1.294 59 Y HN 0.486 nan 8.280 nan 0.000 0.472 60 S N 0.223 115.858 115.700 -0.108 0.000 2.652 60 S HA 0.556 5.026 4.470 0.001 0.000 0.270 60 S C 1.016 175.645 174.600 0.048 0.000 1.243 60 S CA -0.125 58.121 58.200 0.076 0.000 0.999 60 S CB 1.446 64.694 63.200 0.081 0.000 0.973 60 S HN 0.943 nan 8.310 nan 0.000 0.544 61 A N 1.533 124.389 122.820 0.060 0.000 2.070 61 A HA 0.010 4.331 4.320 0.001 0.000 0.220 61 A C 2.206 179.767 177.584 -0.038 0.000 1.159 61 A CA 1.541 53.588 52.037 0.017 0.000 0.656 61 A CB -1.347 17.670 19.000 0.029 0.000 0.800 61 A HN 1.276 nan 8.150 nan 0.000 0.453 62 S N -0.744 114.926 115.700 -0.051 0.000 2.561 62 S HA 0.098 4.568 4.470 0.001 0.000 0.225 62 S C 1.045 175.512 174.600 -0.222 0.000 0.977 62 S CA 0.896 59.035 58.200 -0.100 0.000 0.926 62 S CB -0.211 62.951 63.200 -0.064 0.000 0.769 62 S HN 1.169 nan 8.310 nan 0.000 0.533 63 V N -3.359 116.395 119.914 -0.266 0.000 3.392 63 V HA 0.436 4.557 4.120 0.001 0.000 0.294 63 V C 0.111 175.988 176.094 -0.362 0.000 1.561 63 V CA -0.680 61.320 62.300 -0.501 0.000 1.056 63 V CB -0.569 30.785 31.823 -0.782 0.000 0.882 63 V HN 0.232 nan 8.190 nan 0.000 0.440 64 K N 1.603 121.868 120.400 -0.224 0.000 2.447 64 K HA 0.417 4.737 4.320 0.001 0.000 0.281 64 K C 1.381 177.845 176.600 -0.227 0.000 1.031 64 K CA 1.416 57.560 56.287 -0.238 0.000 1.019 64 K CB 0.218 32.662 32.500 -0.094 0.000 0.918 64 K HN 0.889 nan 8.250 nan 0.000 0.476 65 G N 3.976 112.611 108.800 -0.275 0.000 2.299 65 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 65 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 65 G C 1.089 175.908 174.900 -0.135 0.000 1.027 65 G CA 0.272 45.268 45.100 -0.174 0.000 0.619 65 G HN 0.679 nan 8.290 nan 0.000 0.513 66 R N -0.997 119.412 120.500 -0.152 0.000 2.075 66 R HA 0.331 4.672 4.340 0.001 0.000 0.220 66 R C 0.501 176.933 176.300 0.219 0.000 1.118 66 R CA 0.710 56.791 56.100 -0.031 0.000 0.986 66 R CB -0.011 30.182 30.300 -0.177 0.000 0.884 66 R HN 0.288 nan 8.270 nan 0.000 0.439 67 F N 0.354 120.178 119.950 -0.211 0.000 2.440 67 F HA 0.350 4.877 4.527 0.001 0.000 0.328 67 F C 0.094 175.748 175.800 -0.243 0.000 1.070 67 F CA -0.961 56.930 58.000 -0.182 0.000 1.011 67 F CB 1.794 40.735 39.000 -0.099 0.000 1.226 67 F HN -0.250 nan 8.300 nan 0.000 0.491 68 T N 3.520 118.122 114.554 0.080 0.000 3.031 68 T HA 0.548 4.899 4.350 0.001 0.000 0.305 68 T C -0.413 174.426 174.700 0.232 0.000 0.985 68 T CA -0.396 61.784 62.100 0.133 0.000 1.008 68 T CB 1.007 69.897 68.868 0.036 0.000 1.005 68 T HN 0.238 nan 8.240 nan 0.000 0.444 69 I N 3.453 124.284 120.570 0.435 0.000 2.359 69 I HA 0.640 4.811 4.170 0.001 0.000 0.294 69 I C 0.429 176.701 176.117 0.259 0.000 0.987 69 I CA -0.471 61.012 61.300 0.306 0.000 1.225 69 I CB 1.509 39.665 38.000 0.260 0.000 1.366 69 I HN 0.760 nan 8.210 nan 0.000 0.466 70 S N 6.382 122.243 115.700 0.269 0.000 2.596 70 S HA 0.763 5.234 4.470 0.001 0.000 0.270 70 S C -0.983 173.800 174.600 0.304 0.000 1.155 70 S CA -1.119 57.219 58.200 0.230 0.000 0.827 70 S CB 2.560 65.857 63.200 0.162 0.000 1.130 70 S HN 0.770 nan 8.310 nan 0.000 0.467 71 R N 0.236 120.877 120.500 0.235 0.000 2.621 71 R HA 0.581 4.922 4.340 0.001 0.000 0.284 71 R C -1.885 174.549 176.300 0.223 0.000 0.998 71 R CA -0.672 55.601 56.100 0.289 0.000 0.895 71 R CB 1.407 31.869 30.300 0.270 0.000 1.195 71 R HN 0.556 nan 8.270 nan 0.000 0.450 72 D N 2.086 122.647 120.400 0.268 0.000 2.494 72 D HA 0.143 4.783 4.640 0.001 0.000 0.217 72 D C -0.177 176.182 176.300 0.098 0.000 1.153 72 D CA -0.230 53.864 54.000 0.158 0.000 0.954 72 D CB 0.333 41.258 40.800 0.209 0.000 1.034 72 D HN 0.653 nan 8.370 nan 0.000 0.518 73 N N 0.203 118.971 118.700 0.112 0.000 2.331 73 N HA -0.152 4.588 4.740 0.001 0.000 0.180 73 N C 1.835 177.396 175.510 0.084 0.000 1.019 73 N CA 0.879 54.037 53.050 0.181 0.000 0.881 73 N CB 0.289 38.762 38.487 -0.023 0.000 0.972 73 N HN 0.307 nan 8.380 nan 0.000 0.435 74 S N 0.185 115.900 115.700 0.026 0.000 2.402 74 S HA -0.109 4.362 4.470 0.001 0.000 0.229 74 S C 1.679 176.260 174.600 -0.031 0.000 1.021 74 S CA 0.864 59.067 58.200 0.006 0.000 0.974 74 S CB 0.018 63.221 63.200 0.005 0.000 0.800 74 S HN 0.313 nan 8.310 nan 0.000 0.484 75 Q N 0.026 119.787 119.800 -0.065 0.000 2.217 75 Q HA 0.316 4.657 4.340 0.001 0.000 0.217 75 Q C -0.422 175.411 176.000 -0.279 0.000 0.844 75 Q CA 0.117 55.846 55.803 -0.123 0.000 0.957 75 Q CB 0.644 29.338 28.738 -0.073 0.000 1.127 75 Q HN 0.526 nan 8.270 nan 0.000 0.503 76 S N 0.453 115.891 115.700 -0.436 0.000 3.698 76 S HA -0.160 4.311 4.470 0.001 0.000 0.338 76 S C -0.108 173.754 174.600 -1.231 0.000 1.089 76 S CA 0.500 58.015 58.200 -1.141 0.000 0.991 76 S CB -1.612 61.150 63.200 -0.731 0.000 0.909 76 S HN 0.377 nan 8.310 nan 0.000 0.485 77 I N 0.756 120.879 120.570 -0.745 0.000 2.493 77 I HA 0.669 4.839 4.170 0.001 0.000 0.298 77 I C -0.018 175.902 176.117 -0.328 0.000 0.998 77 I CA -0.994 60.012 61.300 -0.490 0.000 1.137 77 I CB 1.571 39.394 38.000 -0.296 0.000 1.310 77 I HN 0.183 nan 8.210 nan 0.000 0.445 78 L N 6.080 127.107 121.223 -0.327 0.000 2.322 78 L HA 0.630 4.970 4.340 0.001 0.000 0.269 78 L C -1.661 175.077 176.870 -0.219 0.000 1.012 78 L CA -0.282 54.547 54.840 -0.020 0.000 0.815 78 L CB 1.518 43.644 42.059 0.112 0.000 1.295 78 L HN 0.358 nan 8.230 nan 0.000 0.438 79 Y N 3.298 123.868 120.300 0.451 0.000 2.534 79 Y HA 0.681 5.232 4.550 0.001 0.000 0.345 79 Y C -1.187 174.740 175.900 0.046 0.000 1.031 79 Y CA -0.764 57.486 58.100 0.251 0.000 1.022 79 Y CB 2.077 40.590 38.460 0.089 0.000 1.292 79 Y HN 0.598 nan 8.280 nan 0.000 0.459 80 L N 2.785 123.838 121.223 -0.283 0.000 2.409 80 L HA 0.622 4.963 4.340 0.001 0.000 0.272 80 L C -1.072 175.520 176.870 -0.464 0.000 0.980 80 L CA -0.467 53.995 54.840 -0.630 0.000 0.826 80 L CB 1.869 43.029 42.059 -1.499 0.000 1.268 80 L HN 0.718 nan 8.230 nan 0.000 0.407 81 Q N 4.213 123.816 119.800 -0.329 0.000 2.235 81 Q HA 0.888 5.229 4.340 0.001 0.000 0.256 81 Q C -1.905 173.830 176.000 -0.443 0.000 0.951 81 Q CA -0.272 55.350 55.803 -0.302 0.000 0.890 81 Q CB 1.655 30.302 28.738 -0.151 0.000 1.279 81 Q HN 0.777 nan 8.270 nan 0.000 0.444 82 L N 2.288 123.547 121.223 0.060 0.000 2.703 82 L HA 0.512 4.853 4.340 0.001 0.000 0.257 82 L C -1.163 175.742 176.870 0.058 0.000 0.923 82 L CA -0.662 54.226 54.840 0.081 0.000 0.936 82 L CB 2.168 44.254 42.059 0.045 0.000 1.482 82 L HN 0.623 nan 8.230 nan 0.000 0.432 83 R N 0.602 121.145 120.500 0.072 0.000 2.875 83 R HA 0.724 5.065 4.340 0.001 0.000 0.251 83 R C 0.627 176.964 176.300 0.061 0.000 1.123 83 R CA 0.023 56.154 56.100 0.051 0.000 1.064 83 R CB 1.082 31.405 30.300 0.038 0.000 1.205 83 R HN 0.665 nan 8.270 nan 0.000 0.503 84 A N 0.643 123.491 122.820 0.047 0.000 2.168 84 A HA -0.106 4.214 4.320 0.001 0.000 0.215 84 A C 1.131 178.752 177.584 0.061 0.000 1.152 84 A CA 1.390 53.457 52.037 0.050 0.000 0.716 84 A CB -0.649 18.372 19.000 0.036 0.000 0.794 84 A HN 0.791 nan 8.150 nan 0.000 0.465 85 E N -0.607 119.629 120.200 0.060 0.000 2.502 85 E HA -0.046 4.304 4.350 0.001 0.000 0.194 85 E C -0.079 176.579 176.600 0.097 0.000 1.062 85 E CA 0.676 57.112 56.400 0.061 0.000 0.867 85 E CB -0.006 29.716 29.700 0.038 0.000 0.888 85 E HN 0.471 nan 8.360 nan 0.000 0.510 86 D N 0.676 121.161 120.400 0.141 0.000 2.441 86 D HA 0.047 4.688 4.640 0.001 0.000 0.210 86 D C -0.192 176.269 176.300 0.269 0.000 1.102 86 D CA 0.034 54.187 54.000 0.255 0.000 0.840 86 D CB 0.586 41.580 40.800 0.323 0.000 0.990 86 D HN -0.025 nan 8.370 nan 0.000 0.505 87 S N 1.198 116.996 115.700 0.163 0.000 2.506 87 S HA 0.439 4.909 4.470 0.001 0.000 0.291 87 S C 0.309 174.992 174.600 0.138 0.000 1.230 87 S CA -0.174 58.110 58.200 0.140 0.000 1.107 87 S CB 0.627 63.877 63.200 0.084 0.000 0.942 87 S HN 0.375 nan 8.310 nan 0.000 0.502 88 A N 3.448 126.378 122.820 0.183 0.000 2.483 88 A HA 0.685 5.006 4.320 0.001 0.000 0.294 88 A C -0.549 177.103 177.584 0.113 0.000 1.077 88 A CA -0.910 51.183 52.037 0.094 0.000 0.633 88 A CB 0.588 19.563 19.000 -0.042 0.000 1.318 88 A HN 0.446 nan 8.150 nan 0.000 0.455 89 T N 1.128 115.669 114.554 -0.022 0.000 2.806 89 T HA 0.567 4.918 4.350 0.001 0.000 0.290 89 T C -1.407 173.115 174.700 -0.296 0.000 0.966 89 T CA 0.637 62.663 62.100 -0.124 0.000 1.060 89 T CB -0.083 68.642 68.868 -0.238 0.000 0.927 89 T HN 0.317 nan 8.240 nan 0.000 0.485 90 Y N 2.589 122.745 120.300 -0.240 0.000 2.328 90 Y HA 0.442 4.993 4.550 0.001 0.000 0.337 90 Y C -0.528 175.358 175.900 -0.022 0.000 0.966 90 Y CA -1.044 57.033 58.100 -0.038 0.000 1.136 90 Y CB 0.844 39.355 38.460 0.085 0.000 1.170 90 Y HN 0.576 nan 8.280 nan 0.000 0.470 91 Y N 2.123 122.686 120.300 0.438 0.000 2.341 91 Y HA 0.470 5.020 4.550 0.001 0.000 0.337 91 Y C 0.259 176.222 175.900 0.106 0.000 1.014 91 Y CA -1.512 56.788 58.100 0.333 0.000 1.111 91 Y CB 0.977 39.712 38.460 0.460 0.000 1.194 91 Y HN 0.669 nan 8.280 nan 0.000 0.462 92 c N 1.240 119.777 118.600 -0.105 0.000 2.388 92 c HA 0.976 5.547 4.570 0.001 0.000 0.362 92 c C 0.145 173.977 174.090 -0.431 0.000 1.266 92 c CA -0.657 55.261 56.329 -0.684 0.000 2.028 92 c CB -0.351 41.492 42.510 -1.113 0.000 2.440 92 c HN 0.999 nan 8.230 nan 0.000 0.547 93 A N 3.943 126.431 122.820 -0.553 0.000 2.422 93 A HA 0.743 5.064 4.320 0.001 0.000 0.302 93 A C -0.272 177.067 177.584 -0.407 0.000 1.041 93 A CA -0.676 50.950 52.037 -0.685 0.000 0.708 93 A CB 0.857 18.964 19.000 -1.489 0.000 1.257 93 A HN 1.016 nan 8.150 nan 0.000 0.414 94 R N 1.064 121.371 120.500 -0.321 0.000 2.623 94 R HA 0.329 4.669 4.340 0.001 0.000 0.271 94 R C -1.078 175.125 176.300 -0.162 0.000 1.043 94 R CA 0.541 56.508 56.100 -0.221 0.000 1.083 94 R CB 0.400 30.466 30.300 -0.389 0.000 0.974 94 R HN 0.825 nan 8.270 nan 0.000 0.436 95 D N 0.440 120.824 120.400 -0.026 0.000 2.665 95 D HA 0.651 5.292 4.640 0.001 0.000 0.287 95 D C -0.808 175.407 176.300 -0.142 0.000 1.266 95 D CA 0.444 54.410 54.000 -0.058 0.000 0.830 95 D CB 2.013 42.804 40.800 -0.015 0.000 1.356 95 D HN 0.654 nan 8.370 nan 0.000 0.437 96 G N -0.613 107.878 108.800 -0.515 0.000 2.350 96 G HA2 0.067 4.027 3.960 0.001 0.000 0.276 96 G HA3 0.067 4.027 3.960 0.001 0.000 0.276 96 G C -0.689 173.630 174.900 -0.968 0.000 1.313 96 G CA -0.007 44.359 45.100 -1.224 0.000 0.903 96 G HN 0.556 nan 8.290 nan 0.000 0.490 97 Y N -0.801 118.961 120.300 -0.897 0.000 2.458 97 Y HA 0.460 5.011 4.550 0.001 0.000 0.256 97 Y C 1.997 177.645 175.900 -0.420 0.000 1.159 97 Y CA -0.143 57.611 58.100 -0.578 0.000 1.261 97 Y CB -0.127 38.029 38.460 -0.506 0.000 1.119 97 Y HN 0.367 nan 8.280 nan 0.000 0.524 98 Y N 0.246 120.464 120.300 -0.137 0.000 2.163 98 Y HA -0.101 4.450 4.550 0.001 0.000 0.288 98 Y C 1.956 177.840 175.900 -0.028 0.000 1.136 98 Y CA 1.307 59.389 58.100 -0.031 0.000 1.147 98 Y CB -0.657 37.738 38.460 -0.109 0.000 0.987 98 Y HN 0.159 nan 8.280 nan 0.000 0.509 99 V N -1.419 118.550 119.914 0.090 0.000 4.822 99 V HA 0.139 4.260 4.120 0.001 0.000 0.163 99 V C 0.267 176.348 176.094 -0.022 0.000 0.972 99 V CA -0.555 61.766 62.300 0.034 0.000 1.430 99 V CB 0.147 31.992 31.823 0.037 0.000 2.168 99 V HN 0.020 nan 8.190 nan 0.000 0.434 100 M N 2.614 122.227 119.600 0.022 0.000 2.264 100 M HA 0.125 4.605 4.480 0.001 0.000 0.340 100 M C 0.437 176.776 176.300 0.064 0.000 1.420 100 M CA -0.208 55.069 55.300 -0.037 0.000 1.254 100 M CB 0.434 32.945 32.600 -0.149 0.000 1.575 100 M HN 0.615 nan 8.290 nan 0.000 0.452 101 D N 1.819 122.169 120.400 -0.082 0.000 2.240 101 D HA -0.076 4.564 4.640 0.001 0.000 0.206 101 D C -0.407 175.640 176.300 -0.423 0.000 0.963 101 D CA 1.168 55.038 54.000 -0.216 0.000 0.863 101 D CB 0.082 40.720 40.800 -0.270 0.000 0.973 101 D HN 0.343 nan 8.370 nan 0.000 0.501 102 Y N -1.295 118.972 120.300 -0.055 0.000 2.442 102 Y HA 0.469 5.020 4.550 0.001 0.000 0.344 102 Y C -0.906 174.974 175.900 -0.034 0.000 0.976 102 Y CA -1.238 56.861 58.100 -0.001 0.000 1.040 102 Y CB 1.507 39.853 38.460 -0.190 0.000 1.228 102 Y HN -0.208 nan 8.280 nan 0.000 0.451 103 W N 0.656 121.995 121.300 0.066 0.000 2.820 103 W HA 0.746 5.407 4.660 0.002 0.000 0.350 103 W C 0.341 176.901 176.519 0.069 0.000 1.116 103 W CA -1.238 56.127 57.345 0.033 0.000 1.146 103 W CB 1.157 30.597 29.460 -0.033 0.000 1.433 103 W HN 0.673 nan 8.180 nan 0.000 0.561 104 G N 0.193 109.185 108.800 0.321 0.000 2.532 104 G HA2 0.282 4.243 3.960 0.001 0.000 0.291 104 G HA3 0.282 4.243 3.960 0.001 0.000 0.291 104 G C 0.126 175.224 174.900 0.330 0.000 1.349 104 G CA -0.323 44.930 45.100 0.255 0.000 1.038 104 G HN 0.372 nan 8.290 nan 0.000 0.518 105 Q N -0.504 119.451 119.800 0.259 0.000 2.392 105 Q HA 0.255 4.596 4.340 0.001 0.000 0.203 105 Q C 1.176 177.366 176.000 0.317 0.000 0.917 105 Q CA 0.693 56.654 55.803 0.264 0.000 0.939 105 Q CB 0.383 29.216 28.738 0.159 0.000 1.063 105 Q HN 1.176 nan 8.270 nan 0.000 0.516 106 G N 0.493 109.457 108.800 0.273 0.000 2.603 106 G HA2 -0.105 3.856 3.960 0.001 0.000 0.686 106 G HA3 -0.105 3.856 3.960 0.001 0.000 0.686 106 G C -0.807 174.110 174.900 0.029 0.000 1.286 106 G CA -0.488 44.637 45.100 0.041 0.000 0.871 106 G HN 0.083 nan 8.290 nan 0.000 0.568 107 T N -0.495 114.051 114.554 -0.013 0.000 2.952 107 T HA 0.657 5.007 4.350 0.001 0.000 0.305 107 T C -0.166 174.559 174.700 0.041 0.000 1.064 107 T CA 0.022 62.146 62.100 0.040 0.000 1.008 107 T CB 1.893 70.808 68.868 0.078 0.000 1.078 107 T HN 1.104 nan 8.240 nan 0.000 0.459 108 S N 1.540 117.263 115.700 0.037 0.000 2.499 108 S HA 0.615 5.086 4.470 0.001 0.000 0.279 108 S C -0.410 174.225 174.600 0.058 0.000 1.219 108 S CA -0.521 57.712 58.200 0.055 0.000 1.062 108 S CB 0.215 63.437 63.200 0.037 0.000 0.978 108 S HN 0.519 nan 8.310 nan 0.000 0.489 109 V N 5.023 125.001 119.914 0.106 0.000 2.444 109 V HA 0.452 4.572 4.120 0.001 0.000 0.294 109 V C -0.156 175.984 176.094 0.076 0.000 1.022 109 V CA -0.631 61.701 62.300 0.053 0.000 0.850 109 V CB 1.928 33.742 31.823 -0.016 0.000 0.992 109 V HN 0.885 nan 8.190 nan 0.000 0.426 110 T N 4.502 119.079 114.554 0.038 0.000 2.791 110 T HA 0.476 4.826 4.350 0.001 0.000 0.288 110 T C -0.315 174.401 174.700 0.026 0.000 0.999 110 T CA -0.309 61.815 62.100 0.039 0.000 0.952 110 T CB 1.459 70.344 68.868 0.029 0.000 0.938 110 T HN 0.322 nan 8.240 nan 0.000 0.444 111 V N 3.593 123.529 119.914 0.036 0.000 2.383 111 V HA 0.763 4.884 4.120 0.001 0.000 0.275 111 V C 0.226 176.333 176.094 0.022 0.000 1.036 111 V CA -0.164 62.152 62.300 0.026 0.000 0.889 111 V CB 1.213 33.059 31.823 0.039 0.000 0.985 111 V HN 0.930 nan 8.190 nan 0.000 0.459 112 S N 3.467 119.174 115.700 0.013 0.000 2.586 112 S HA 0.503 4.974 4.470 0.001 0.000 0.277 112 S C -0.425 174.178 174.600 0.006 0.000 1.131 112 S CA -0.537 57.670 58.200 0.011 0.000 0.848 112 S CB 1.887 65.094 63.200 0.012 0.000 1.091 112 S HN 0.661 nan 8.310 nan 0.000 0.453 113 S N 0.000 115.703 115.700 0.005 0.000 2.498 113 S HA 0.000 4.471 4.470 0.001 0.000 0.327 113 S CA 0.000 58.202 58.200 0.002 0.000 1.107 113 S CB 0.000 63.202 63.200 0.003 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517