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 2uud_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFSFT DYYMAWVRQP PGKALEWLAF DATA SEQUENCE IANGYTTDYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARGDYYGF DATA SEQUENCE AYWGQGTLVT VSA 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 0.000 176.631 176.600 0.052 0.000 1.382 1 E CA 0.000 56.430 56.400 0.050 0.000 0.976 1 E CB 0.000 29.738 29.700 0.064 0.000 0.812 2 V N 3.398 123.316 119.914 0.007 0.000 2.617 2 V HA 0.096 4.216 4.120 0.001 0.000 0.304 2 V C 0.330 176.463 176.094 0.065 0.000 1.040 2 V CA 0.581 62.858 62.300 -0.038 0.000 1.149 2 V CB 0.160 31.638 31.823 -0.576 0.000 0.914 2 V HN 0.333 nan 8.190 nan 0.000 0.487 3 K N 4.699 125.170 120.400 0.118 0.000 2.513 3 K HA 0.627 4.947 4.320 0.001 0.000 0.251 3 K C -1.623 175.044 176.600 0.113 0.000 0.939 3 K CA -0.748 55.600 56.287 0.102 0.000 0.793 3 K CB 2.414 34.951 32.500 0.062 0.000 1.241 3 K HN 0.366 nan 8.250 nan 0.000 0.431 4 L N 2.227 123.509 121.223 0.099 0.000 2.376 4 L HA 0.446 4.786 4.340 0.001 0.000 0.275 4 L C -0.866 176.040 176.870 0.060 0.000 0.987 4 L CA -0.733 54.151 54.840 0.073 0.000 0.828 4 L CB 2.103 44.207 42.059 0.076 0.000 1.249 4 L HN 0.267 nan 8.230 nan 0.000 0.409 5 V N 3.065 122.995 119.914 0.027 0.000 2.357 5 V HA 0.390 4.510 4.120 0.001 0.000 0.281 5 V C -0.240 175.882 176.094 0.047 0.000 1.015 5 V CA -0.831 61.494 62.300 0.042 0.000 0.827 5 V CB 1.439 33.278 31.823 0.026 0.000 1.018 5 V HN 0.663 nan 8.190 nan 0.000 0.432 6 E N 2.368 122.626 120.200 0.095 0.000 2.366 6 E HA 0.623 4.974 4.350 0.001 0.000 0.266 6 E C -0.001 176.677 176.600 0.131 0.000 1.051 6 E CA 0.074 56.566 56.400 0.154 0.000 0.884 6 E CB 1.030 30.878 29.700 0.246 0.000 1.006 6 E HN 0.698 nan 8.360 nan 0.000 0.417 7 S N 0.058 115.843 115.700 0.142 0.000 2.806 7 S HA 0.732 5.202 4.470 0.001 0.000 0.306 7 S C 0.607 175.254 174.600 0.078 0.000 1.167 7 S CA -0.572 57.683 58.200 0.091 0.000 0.847 7 S CB 1.638 64.881 63.200 0.072 0.000 1.216 7 S HN 0.830 nan 8.310 nan 0.000 0.532 8 G N -0.240 108.582 108.800 0.037 0.000 2.159 8 G HA2 -0.137 3.824 3.960 0.001 0.000 0.256 8 G HA3 -0.137 3.824 3.960 0.001 0.000 0.256 8 G C 0.491 175.362 174.900 -0.048 0.000 0.977 8 G CA 0.216 45.310 45.100 -0.010 0.000 0.652 8 G HN 1.063 nan 8.290 nan 0.000 0.531 9 G N -0.677 108.113 108.800 -0.017 0.000 2.486 9 G HA2 0.784 4.744 3.960 0.001 0.000 0.272 9 G HA3 0.784 4.744 3.960 0.001 0.000 0.272 9 G C 0.766 175.650 174.900 -0.026 0.000 1.426 9 G CA 0.937 46.023 45.100 -0.024 0.000 1.058 9 G HN 1.970 nan 8.290 nan 0.000 0.531 10 G N -2.606 106.185 108.800 -0.016 0.000 2.361 10 G HA2 0.344 4.305 3.960 0.001 0.000 0.331 10 G HA3 0.344 4.305 3.960 0.001 0.000 0.331 10 G C -1.469 173.423 174.900 -0.012 0.000 1.324 10 G CA -0.525 44.566 45.100 -0.014 0.000 0.984 10 G HN 1.087 nan 8.290 nan 0.000 0.586 11 L N 1.334 122.552 121.223 -0.009 0.000 2.255 11 L HA 0.758 5.099 4.340 0.001 0.000 0.289 11 L C -0.214 176.650 176.870 -0.010 0.000 1.046 11 L CA -0.567 54.269 54.840 -0.006 0.000 0.816 11 L CB 0.411 42.469 42.059 -0.003 0.000 1.197 11 L HN 0.752 nan 8.230 nan 0.000 0.427 12 V N 6.595 126.504 119.914 -0.009 0.000 2.495 12 V HA 0.370 4.491 4.120 0.001 0.000 0.298 12 V C -0.023 176.069 176.094 -0.004 0.000 1.031 12 V CA -0.658 61.635 62.300 -0.012 0.000 0.871 12 V CB 2.099 33.908 31.823 -0.023 0.000 0.988 12 V HN 0.902 nan 8.190 nan 0.000 0.432 13 Q N 8.112 127.909 119.800 -0.005 0.000 2.421 13 Q HA 0.395 4.736 4.340 0.001 0.000 0.255 13 Q C -2.313 173.687 176.000 0.001 0.000 1.013 13 Q CA -1.576 54.226 55.803 -0.001 0.000 0.895 13 Q CB 0.019 28.755 28.738 -0.004 0.000 1.271 13 Q HN 0.543 nan 8.270 nan 0.000 0.460 14 P HA -0.113 nan 4.420 nan 0.000 0.269 14 P C 0.677 177.979 177.300 0.003 0.000 1.217 14 P CA 1.071 64.175 63.100 0.006 0.000 0.783 14 P CB 0.364 32.067 31.700 0.006 0.000 0.898 15 G N 0.419 109.222 108.800 0.005 0.000 2.412 15 G HA2 -0.259 3.701 3.960 0.001 0.000 0.252 15 G HA3 -0.259 3.701 3.960 0.001 0.000 0.252 15 G C 0.720 175.621 174.900 0.001 0.000 1.038 15 G CA 0.454 45.554 45.100 0.000 0.000 0.628 15 G HN 0.926 nan 8.290 nan 0.000 0.531 16 G N -0.001 108.799 108.800 -0.000 0.000 2.825 16 G HA2 0.455 4.415 3.960 0.001 0.000 0.241 16 G HA3 0.455 4.415 3.960 0.001 0.000 0.241 16 G C 0.518 175.415 174.900 -0.005 0.000 1.239 16 G CA 1.318 46.414 45.100 -0.007 0.000 0.859 16 G HN 1.911 nan 8.290 nan 0.000 0.598 17 S N -0.137 115.551 115.700 -0.021 0.000 2.524 17 S HA 0.516 4.986 4.470 0.001 0.000 0.227 17 S C -0.572 173.988 174.600 -0.066 0.000 1.304 17 S CA -0.888 57.295 58.200 -0.028 0.000 1.185 17 S CB 0.780 63.968 63.200 -0.020 0.000 1.104 17 S HN 0.443 nan 8.310 nan 0.000 0.475 18 L N 1.976 123.133 121.223 -0.109 0.000 2.399 18 L HA 0.634 4.975 4.340 0.001 0.000 0.265 18 L C 0.811 177.566 176.870 -0.191 0.000 1.089 18 L CA -0.482 54.272 54.840 -0.143 0.000 0.802 18 L CB 0.444 42.398 42.059 -0.174 0.000 1.180 18 L HN 0.712 nan 8.230 nan 0.000 0.454 19 R N 1.912 122.318 120.500 -0.157 0.000 2.513 19 R HA 0.475 4.815 4.340 0.001 0.000 0.283 19 R C -1.250 174.995 176.300 -0.092 0.000 1.535 19 R CA -0.432 55.579 56.100 -0.147 0.000 1.315 19 R CB 0.369 30.609 30.300 -0.101 0.000 1.163 19 R HN 0.615 nan 8.270 nan 0.000 0.573 20 L N 1.653 122.751 121.223 -0.209 0.000 2.473 20 L HA 0.341 4.681 4.340 0.001 0.000 0.268 20 L C 0.792 177.747 176.870 0.143 0.000 1.215 20 L CA -0.208 54.569 54.840 -0.105 0.000 0.823 20 L CB 0.826 42.688 42.059 -0.329 0.000 1.099 20 L HN 0.558 nan 8.230 nan 0.000 0.483 21 S N -0.002 115.857 115.700 0.265 0.000 2.740 21 S HA 0.657 5.128 4.470 0.001 0.000 0.300 21 S C -1.020 173.712 174.600 0.218 0.000 1.147 21 S CA -0.796 57.549 58.200 0.241 0.000 0.871 21 S CB 2.003 65.282 63.200 0.132 0.000 1.173 21 S HN 0.782 nan 8.310 nan 0.000 0.510 22 c N 2.060 120.623 118.600 -0.061 0.000 3.027 22 c HA 0.770 5.341 4.570 0.001 0.000 0.350 22 c C 0.307 174.262 174.090 -0.226 0.000 1.042 22 c CA 0.093 56.351 56.329 -0.119 0.000 1.350 22 c CB -0.605 41.750 42.510 -0.259 0.000 1.809 22 c HN 1.212 nan 8.230 nan 0.000 0.513 23 A N 4.364 127.085 122.820 -0.165 0.000 2.386 23 A HA 0.799 5.120 4.320 0.001 0.000 0.248 23 A C 0.499 177.975 177.584 -0.179 0.000 1.082 23 A CA 0.564 52.479 52.037 -0.204 0.000 0.789 23 A CB 0.412 19.339 19.000 -0.122 0.000 1.025 23 A HN 1.488 nan 8.150 nan 0.000 0.490 24 T N -1.517 112.887 114.554 -0.251 0.000 2.900 24 T HA 0.714 5.065 4.350 0.001 0.000 0.303 24 T C -0.574 173.988 174.700 -0.229 0.000 1.142 24 T CA -0.074 61.928 62.100 -0.163 0.000 1.007 24 T CB 1.487 70.274 68.868 -0.134 0.000 1.156 24 T HN 1.721 nan 8.240 nan 0.000 0.490 25 S N 0.122 115.757 115.700 -0.108 0.000 2.541 25 S HA 0.673 5.144 4.470 0.001 0.000 0.271 25 S C 0.681 175.277 174.600 -0.006 0.000 1.133 25 S CA 0.482 58.610 58.200 -0.120 0.000 0.876 25 S CB 0.972 64.136 63.200 -0.060 0.000 1.105 25 S HN 2.625 nan 8.310 nan 0.000 0.470 26 G N 1.859 110.636 108.800 -0.039 0.000 2.132 26 G HA2 -0.054 3.907 3.960 0.001 0.000 0.228 26 G HA3 -0.054 3.907 3.960 0.001 0.000 0.228 26 G C -0.243 174.755 174.900 0.162 0.000 1.000 26 G CA 0.407 45.540 45.100 0.056 0.000 0.693 26 G HN 2.007 nan 8.290 nan 0.000 0.515 27 F N -1.985 117.933 119.950 -0.053 0.000 2.669 27 F HA 0.664 5.191 4.527 0.001 0.000 0.315 27 F C -0.174 175.695 175.800 0.116 0.000 1.109 27 F CA -0.951 57.035 58.000 -0.024 0.000 1.028 27 F CB 0.499 39.344 39.000 -0.257 0.000 1.287 27 F HN 0.053 nan 8.300 nan 0.000 0.452 28 S N 3.944 119.795 115.700 0.252 0.000 2.671 28 S HA -0.018 4.453 4.470 0.001 0.000 0.331 28 S C 0.781 175.568 174.600 0.312 0.000 1.182 28 S CA -0.286 58.017 58.200 0.171 0.000 1.276 28 S CB -0.736 62.547 63.200 0.139 0.000 1.360 28 S HN 0.644 nan 8.310 nan 0.000 0.563 29 F N 3.894 123.745 119.950 -0.165 0.000 2.380 29 F HA -0.188 4.340 4.527 0.001 0.000 0.299 29 F C 1.916 177.826 175.800 0.183 0.000 1.064 29 F CA 1.343 59.301 58.000 -0.071 0.000 1.432 29 F CB -0.547 38.263 39.000 -0.317 0.000 1.089 29 F HN 0.463 nan 8.300 nan 0.000 0.562 30 T N -0.481 114.070 114.554 -0.004 0.000 2.904 30 T HA -0.104 4.247 4.350 0.001 0.000 0.267 30 T C 0.720 175.381 174.700 -0.065 0.000 1.059 30 T CA 1.384 63.437 62.100 -0.078 0.000 1.137 30 T CB -0.189 68.692 68.868 0.022 0.000 0.879 30 T HN 0.195 nan 8.240 nan 0.000 0.467 31 D N 0.710 121.033 120.400 -0.129 0.000 2.722 31 D HA 0.262 4.902 4.640 0.001 0.000 0.239 31 D C -0.768 175.137 176.300 -0.660 0.000 1.249 31 D CA -0.090 53.670 54.000 -0.400 0.000 0.830 31 D CB -0.149 40.293 40.800 -0.596 0.000 1.025 31 D HN 0.440 nan 8.370 nan 0.000 0.486 32 Y N -0.590 119.731 120.300 0.034 0.000 2.597 32 Y HA 0.305 4.855 4.550 0.001 0.000 0.340 32 Y C -0.466 175.583 175.900 0.248 0.000 1.097 32 Y CA -1.516 56.631 58.100 0.077 0.000 1.037 32 Y CB 0.964 39.435 38.460 0.019 0.000 1.305 32 Y HN -0.164 nan 8.280 nan 0.000 0.463 33 Y N 2.716 123.144 120.300 0.213 0.000 2.436 33 Y HA 0.304 4.854 4.550 0.001 0.000 0.336 33 Y C -0.100 176.006 175.900 0.342 0.000 1.049 33 Y CA -1.529 56.714 58.100 0.238 0.000 1.294 33 Y CB 0.401 39.120 38.460 0.432 0.000 1.179 33 Y HN 0.309 nan 8.280 nan 0.000 0.520 34 M N 3.874 123.737 119.600 0.437 0.000 2.036 34 M HA 0.509 4.990 4.480 0.001 0.000 0.337 34 M C 0.109 176.672 176.300 0.439 0.000 1.012 34 M CA -0.816 54.675 55.300 0.318 0.000 0.962 34 M CB 0.717 33.441 32.600 0.206 0.000 1.423 34 M HN 0.665 nan 8.290 nan 0.000 0.405 35 A N 2.911 125.981 122.820 0.417 0.000 2.239 35 A HA 0.839 5.160 4.320 0.001 0.000 0.303 35 A C -1.526 176.057 177.584 -0.001 0.000 1.114 35 A CA -0.385 51.896 52.037 0.407 0.000 0.871 35 A CB 0.896 20.060 19.000 0.273 0.000 1.201 35 A HN 0.854 nan 8.150 nan 0.000 0.506 36 W N -1.106 120.227 121.300 0.055 0.000 2.957 36 W HA 0.518 5.178 4.660 0.001 0.000 0.336 36 W C -1.200 175.282 176.519 -0.062 0.000 1.087 36 W CA -0.482 56.870 57.345 0.012 0.000 1.235 36 W CB 2.513 32.002 29.460 0.049 0.000 1.399 36 W HN 0.688 nan 8.180 nan 0.000 0.480 37 V N 1.608 121.700 119.914 0.297 0.000 2.610 37 V HA 0.603 4.724 4.120 0.001 0.000 0.298 37 V C -0.384 175.806 176.094 0.160 0.000 1.067 37 V CA -1.344 61.065 62.300 0.180 0.000 0.894 37 V CB 0.946 32.825 31.823 0.093 0.000 1.015 37 V HN 0.692 nan 8.190 nan 0.000 0.432 38 R N 2.890 123.319 120.500 -0.119 0.000 2.553 38 R HA 0.766 5.107 4.340 0.001 0.000 0.263 38 R C -0.556 175.610 176.300 -0.223 0.000 1.066 38 R CA -0.731 55.041 56.100 -0.547 0.000 1.135 38 R CB 1.553 31.058 30.300 -1.326 0.000 1.148 38 R HN 0.814 nan 8.270 nan 0.000 0.558 39 Q N 1.396 121.034 119.800 -0.270 0.000 2.878 39 Q HA 0.296 4.637 4.340 0.001 0.000 0.232 39 Q C -2.480 173.454 176.000 -0.111 0.000 0.893 39 Q CA -2.219 53.528 55.803 -0.093 0.000 0.742 39 Q CB 1.976 30.731 28.738 0.029 0.000 1.354 39 Q HN 0.496 nan 8.270 nan 0.000 0.466 40 P HA 0.007 nan 4.420 nan 0.000 0.265 40 P C -2.471 174.813 177.300 -0.027 0.000 1.187 40 P CA -0.765 62.306 63.100 -0.047 0.000 0.766 40 P CB 0.092 31.783 31.700 -0.015 0.000 0.820 41 P HA 0.020 nan 4.420 nan 0.000 0.262 41 P C 0.690 177.990 177.300 -0.001 0.000 1.455 41 P CA 0.850 63.945 63.100 -0.009 0.000 1.217 41 P CB -0.523 31.173 31.700 -0.005 0.000 1.625 42 G N 3.135 111.935 108.800 0.001 0.000 3.979 42 G HA2 0.015 3.975 3.960 0.001 0.000 0.113 42 G HA3 0.015 3.975 3.960 0.001 0.000 0.113 42 G C -0.650 174.254 174.900 0.007 0.000 1.904 42 G CA -0.326 44.777 45.100 0.005 0.000 0.982 42 G HN 0.398 nan 8.290 nan 0.000 0.300 43 K N -0.256 120.151 120.400 0.010 0.000 2.575 43 K HA 0.626 4.946 4.320 0.001 0.000 0.279 43 K C -0.659 175.955 176.600 0.023 0.000 0.969 43 K CA -0.159 56.137 56.287 0.015 0.000 0.868 43 K CB 2.882 35.391 32.500 0.015 0.000 1.457 43 K HN 2.008 nan 8.250 nan 0.000 0.426 44 A N 1.083 123.920 122.820 0.028 0.000 2.433 44 A HA -0.178 4.143 4.320 0.001 0.000 0.685 44 A C -0.803 176.816 177.584 0.058 0.000 0.139 44 A CA -0.054 52.009 52.037 0.044 0.000 0.035 44 A CB -1.107 17.923 19.000 0.050 0.000 3.969 44 A HN 0.588 nan 8.150 nan 0.000 0.547 45 L N 1.608 122.880 121.223 0.081 0.000 2.350 45 L HA 0.622 4.963 4.340 0.001 0.000 0.275 45 L C 0.821 177.779 176.870 0.147 0.000 1.099 45 L CA 0.079 54.990 54.840 0.118 0.000 0.808 45 L CB 1.384 43.530 42.059 0.145 0.000 1.149 45 L HN 0.878 nan 8.230 nan 0.000 0.442 46 E N 2.880 123.171 120.200 0.152 0.000 2.255 46 E HA 0.106 4.457 4.350 0.001 0.000 0.256 46 E C -1.506 175.238 176.600 0.239 0.000 0.887 46 E CA -0.780 55.733 56.400 0.188 0.000 0.782 46 E CB 1.069 30.844 29.700 0.125 0.000 1.214 46 E HN 0.505 nan 8.360 nan 0.000 0.417 47 W N 7.442 128.828 121.300 0.144 0.000 2.303 47 W HA 0.213 4.873 4.660 0.001 0.000 0.318 47 W C -0.649 175.994 176.519 0.207 0.000 1.362 47 W CA -0.047 57.399 57.345 0.168 0.000 1.234 47 W CB 0.428 30.004 29.460 0.194 0.000 1.248 47 W HN 0.643 nan 8.180 nan 0.000 0.546 48 L N 4.670 125.567 121.223 -0.544 0.000 3.277 48 L HA 0.603 4.944 4.340 0.001 0.000 0.178 48 L C 1.245 177.630 176.870 -0.808 0.000 1.384 48 L CA -0.460 54.104 54.840 -0.460 0.000 1.254 48 L CB -1.500 40.567 42.059 0.014 0.000 1.593 48 L HN 0.445 nan 8.230 nan 0.000 0.748 49 A N -0.305 122.344 122.820 -0.285 0.000 2.249 49 A HA 0.616 4.937 4.320 0.001 0.000 0.281 49 A C -0.907 176.661 177.584 -0.027 0.000 1.127 49 A CA -0.072 51.895 52.037 -0.118 0.000 0.833 49 A CB 0.792 19.891 19.000 0.165 0.000 1.140 49 A HN 0.393 nan 8.150 nan 0.000 0.502 50 F N -1.386 118.505 119.950 -0.098 0.000 2.689 50 F HA 0.475 5.003 4.527 0.001 0.000 0.314 50 F C -1.389 174.430 175.800 0.031 0.000 1.068 50 F CA -0.780 57.291 58.000 0.118 0.000 1.023 50 F CB 0.604 39.882 39.000 0.464 0.000 1.264 50 F HN 0.714 nan 8.300 nan 0.000 0.474 51 I N 4.256 124.589 120.570 -0.395 0.000 3.343 51 I HA 0.671 4.842 4.170 0.001 0.000 0.315 51 I C 1.005 176.728 176.117 -0.657 0.000 1.153 51 I CA -0.078 60.940 61.300 -0.470 0.000 0.952 51 I CB 2.137 40.068 38.000 -0.115 0.000 1.287 51 I HN 0.999 nan 8.210 nan 0.000 0.472 52 A N 2.269 124.943 122.820 -0.244 0.000 3.453 52 A HA -0.336 3.984 4.320 0.001 0.000 0.275 52 A C 0.643 178.139 177.584 -0.147 0.000 0.956 52 A CA 2.764 54.702 52.037 -0.164 0.000 1.097 52 A CB -1.928 17.004 19.000 -0.113 0.000 0.756 52 A HN 0.822 nan 8.150 nan 0.000 0.472 53 N N -1.812 116.771 118.700 -0.195 0.000 2.365 53 N HA 0.437 5.177 4.740 0.001 0.000 0.257 53 N C 0.741 176.106 175.510 -0.243 0.000 1.287 53 N CA 0.995 53.942 53.050 -0.172 0.000 0.882 53 N CB 0.772 39.180 38.487 -0.131 0.000 1.250 53 N HN 1.161 nan 8.380 nan 0.000 0.507 54 G N 1.151 109.739 108.800 -0.353 0.000 2.305 54 G HA2 -0.374 3.587 3.960 0.001 0.000 0.287 54 G HA3 -0.374 3.587 3.960 0.001 0.000 0.287 54 G C -0.287 174.452 174.900 -0.270 0.000 1.036 54 G CA 0.314 45.196 45.100 -0.363 0.000 0.887 54 G HN 0.411 nan 8.290 nan 0.000 0.505 55 Y N -1.640 118.582 120.300 -0.130 0.000 3.305 55 Y HA -0.281 4.269 4.550 0.001 0.000 0.214 55 Y C 1.806 177.609 175.900 -0.161 0.000 1.185 55 Y CA 1.133 59.141 58.100 -0.153 0.000 1.326 55 Y CB -2.876 35.527 38.460 -0.094 0.000 1.367 55 Y HN 1.066 nan 8.280 nan 0.000 0.588 56 T N -1.503 112.995 114.554 -0.094 0.000 2.930 56 T HA 0.468 4.818 4.350 0.001 0.000 0.306 56 T C 0.525 175.118 174.700 -0.178 0.000 1.045 56 T CA -0.084 61.955 62.100 -0.102 0.000 1.134 56 T CB 1.793 70.590 68.868 -0.120 0.000 0.961 56 T HN 0.539 nan 8.240 nan 0.000 0.545 57 T N 0.007 114.489 114.554 -0.119 0.000 2.812 57 T HA 0.594 4.944 4.350 0.001 0.000 0.282 57 T C -1.289 173.247 174.700 -0.274 0.000 0.990 57 T CA -0.981 60.977 62.100 -0.237 0.000 0.960 57 T CB 1.388 70.140 68.868 -0.193 0.000 0.948 57 T HN 0.585 nan 8.240 nan 0.000 0.438 58 D N 1.329 121.561 120.400 -0.280 0.000 2.350 58 D HA 0.721 5.362 4.640 0.001 0.000 0.238 58 D C -0.610 175.563 176.300 -0.212 0.000 0.989 58 D CA -0.300 53.693 54.000 -0.012 0.000 0.921 58 D CB 1.373 42.391 40.800 0.363 0.000 1.297 58 D HN 0.718 nan 8.370 nan 0.000 0.490 59 Y N -1.470 119.021 120.300 0.319 0.000 2.896 59 Y HA 0.605 5.156 4.550 0.001 0.000 0.317 59 Y C -0.094 175.927 175.900 0.202 0.000 1.444 59 Y CA -1.356 56.782 58.100 0.062 0.000 1.084 59 Y CB 1.009 39.489 38.460 0.034 0.000 1.382 59 Y HN 0.310 nan 8.280 nan 0.000 0.471 60 S N -0.397 115.467 115.700 0.273 0.000 2.599 60 S HA 0.725 5.196 4.470 0.001 0.000 0.294 60 S C 0.497 175.192 174.600 0.157 0.000 1.094 60 S CA -0.312 58.060 58.200 0.287 0.000 0.931 60 S CB 1.658 65.031 63.200 0.289 0.000 1.093 60 S HN 1.018 nan 8.310 nan 0.000 0.488 61 A N 2.363 125.261 122.820 0.130 0.000 1.859 61 A HA -0.122 4.198 4.320 0.001 0.000 0.217 61 A C 2.327 179.917 177.584 0.010 0.000 1.198 61 A CA 2.693 54.763 52.037 0.055 0.000 0.629 61 A CB -1.982 17.052 19.000 0.056 0.000 0.830 61 A HN 1.742 nan 8.150 nan 0.000 0.446 62 S N -1.464 114.256 115.700 0.033 0.000 2.481 62 S HA -0.107 4.364 4.470 0.001 0.000 0.253 62 S C 1.218 175.773 174.600 -0.074 0.000 0.998 62 S CA 1.707 59.909 58.200 0.002 0.000 0.972 62 S CB -0.339 62.895 63.200 0.057 0.000 0.751 62 S HN 0.460 nan 8.310 nan 0.000 0.515 63 V N 0.497 120.368 119.914 -0.073 0.000 3.245 63 V HA 0.138 4.258 4.120 0.001 0.000 0.246 63 V C 0.459 176.440 176.094 -0.188 0.000 1.487 63 V CA 0.048 62.235 62.300 -0.189 0.000 1.154 63 V CB 0.132 32.001 31.823 0.076 0.000 0.971 63 V HN 0.564 nan 8.190 nan 0.000 0.443 64 K N 1.749 122.090 120.400 -0.100 0.000 2.430 64 K HA 0.357 4.678 4.320 0.001 0.000 0.280 64 K C 0.959 177.412 176.600 -0.244 0.000 1.063 64 K CA 1.102 57.250 56.287 -0.232 0.000 1.071 64 K CB 0.190 32.602 32.500 -0.146 0.000 0.899 64 K HN 0.443 nan 8.250 nan 0.000 0.473 65 G N 3.587 112.212 108.800 -0.291 0.000 2.424 65 G HA2 -0.272 3.688 3.960 0.001 0.000 0.207 65 G HA3 -0.272 3.688 3.960 0.001 0.000 0.207 65 G C 1.190 175.975 174.900 -0.192 0.000 1.061 65 G CA 0.086 45.059 45.100 -0.210 0.000 0.657 65 G HN 0.596 nan 8.290 nan 0.000 0.508 66 R N -0.587 119.746 120.500 -0.278 0.000 2.066 66 R HA 0.340 4.680 4.340 0.001 0.000 0.224 66 R C 0.318 176.515 176.300 -0.172 0.000 1.122 66 R CA 0.974 56.865 56.100 -0.349 0.000 0.974 66 R CB -0.068 29.805 30.300 -0.711 0.000 0.871 66 R HN 0.295 nan 8.270 nan 0.000 0.435 67 F N 0.067 119.976 119.950 -0.069 0.000 2.458 67 F HA 0.326 4.854 4.527 0.001 0.000 0.330 67 F C 0.685 176.495 175.800 0.016 0.000 1.082 67 F CA -1.382 56.586 58.000 -0.054 0.000 0.995 67 F CB 1.562 40.521 39.000 -0.069 0.000 1.170 67 F HN -0.133 nan 8.300 nan 0.000 0.478 68 T N 0.879 115.583 114.554 0.249 0.000 2.916 68 T HA 0.893 5.244 4.350 0.001 0.000 0.292 68 T C -0.556 174.292 174.700 0.246 0.000 1.055 68 T CA -0.679 61.582 62.100 0.268 0.000 1.009 68 T CB 1.401 70.362 68.868 0.155 0.000 1.118 68 T HN 0.430 nan 8.240 nan 0.000 0.497 69 I N 1.290 122.035 120.570 0.291 0.000 2.982 69 I HA 0.839 5.009 4.170 0.001 0.000 0.312 69 I C 0.072 176.322 176.117 0.222 0.000 1.041 69 I CA -1.127 60.326 61.300 0.256 0.000 1.053 69 I CB 2.089 40.222 38.000 0.223 0.000 1.248 69 I HN 1.046 nan 8.210 nan 0.000 0.471 70 S N 1.462 117.317 115.700 0.258 0.000 2.633 70 S HA 0.619 5.089 4.470 0.001 0.000 0.271 70 S C -1.210 173.556 174.600 0.277 0.000 1.112 70 S CA -1.220 57.112 58.200 0.220 0.000 0.828 70 S CB 1.849 65.171 63.200 0.204 0.000 1.086 70 S HN 0.756 nan 8.310 nan 0.000 0.461 71 R N 0.184 120.809 120.500 0.208 0.000 2.905 71 R HA 0.715 5.056 4.340 0.001 0.000 0.260 71 R C -1.508 174.935 176.300 0.238 0.000 1.086 71 R CA -0.941 55.314 56.100 0.258 0.000 0.978 71 R CB 1.158 31.542 30.300 0.139 0.000 1.215 71 R HN 0.751 nan 8.270 nan 0.000 0.480 72 D N 0.400 120.949 120.400 0.247 0.000 2.846 72 D HA 0.087 4.728 4.640 0.001 0.000 0.279 72 D C -0.377 176.014 176.300 0.152 0.000 1.222 72 D CA -0.089 54.008 54.000 0.162 0.000 0.769 72 D CB 0.436 41.340 40.800 0.173 0.000 1.299 72 D HN 0.454 nan 8.370 nan 0.000 0.537 73 N N 0.095 118.939 118.700 0.240 0.000 2.182 73 N HA -0.172 4.569 4.740 0.001 0.000 0.192 73 N C 1.584 177.177 175.510 0.138 0.000 1.007 73 N CA 1.022 54.246 53.050 0.291 0.000 0.873 73 N CB 0.033 38.597 38.487 0.128 0.000 0.998 73 N HN 0.229 nan 8.380 nan 0.000 0.436 74 S N 0.776 116.518 115.700 0.071 0.000 2.382 74 S HA -0.087 4.383 4.470 0.001 0.000 0.228 74 S C 1.536 176.131 174.600 -0.008 0.000 1.027 74 S CA 1.012 59.230 58.200 0.030 0.000 0.991 74 S CB -0.006 63.210 63.200 0.026 0.000 0.823 74 S HN 0.475 nan 8.310 nan 0.000 0.469 75 Q N 0.028 119.804 119.800 -0.039 0.000 2.179 75 Q HA 0.320 4.661 4.340 0.001 0.000 0.213 75 Q C -0.257 175.595 176.000 -0.248 0.000 0.833 75 Q CA -0.184 55.557 55.803 -0.103 0.000 0.990 75 Q CB 0.640 29.338 28.738 -0.067 0.000 1.132 75 Q HN 0.248 nan 8.270 nan 0.000 0.493 76 S N 0.953 116.458 115.700 -0.324 0.000 3.550 76 S HA -0.179 4.292 4.470 0.001 0.000 0.372 76 S C -0.188 173.737 174.600 -1.125 0.000 0.966 76 S CA 0.606 58.336 58.200 -0.783 0.000 1.229 76 S CB -1.159 61.752 63.200 -0.483 0.000 0.917 76 S HN 0.389 nan 8.310 nan 0.000 0.496 77 I N 0.898 120.839 120.570 -1.048 0.000 2.785 77 I HA 0.596 4.767 4.170 0.001 0.000 0.302 77 I C -0.300 175.394 176.117 -0.705 0.000 1.069 77 I CA -0.952 59.870 61.300 -0.797 0.000 1.045 77 I CB 1.802 39.493 38.000 -0.515 0.000 1.236 77 I HN 0.165 nan 8.210 nan 0.000 0.429 78 L N 4.764 125.650 121.223 -0.563 0.000 2.341 78 L HA 0.619 4.959 4.340 0.001 0.000 0.267 78 L C -1.801 174.858 176.870 -0.352 0.000 1.009 78 L CA -0.428 54.289 54.840 -0.206 0.000 0.819 78 L CB 1.992 44.056 42.059 0.008 0.000 1.323 78 L HN 0.476 nan 8.230 nan 0.000 0.425 79 Y N 2.937 123.453 120.300 0.360 0.000 2.581 79 Y HA 0.608 5.158 4.550 0.001 0.000 0.345 79 Y C -0.642 175.464 175.900 0.345 0.000 1.036 79 Y CA -0.921 57.380 58.100 0.334 0.000 1.042 79 Y CB 2.064 40.608 38.460 0.141 0.000 1.289 79 Y HN 0.419 nan 8.280 nan 0.000 0.471 80 L N 2.541 123.840 121.223 0.127 0.000 2.485 80 L HA 0.497 4.837 4.340 0.001 0.000 0.260 80 L C -0.868 175.794 176.870 -0.347 0.000 0.998 80 L CA -0.579 54.015 54.840 -0.410 0.000 0.883 80 L CB 1.214 42.346 42.059 -1.545 0.000 1.196 80 L HN 0.685 nan 8.230 nan 0.000 0.443 81 Q N 3.099 122.814 119.800 -0.142 0.000 2.392 81 Q HA 0.649 4.989 4.340 0.001 0.000 0.262 81 Q C -1.434 174.491 176.000 -0.125 0.000 1.003 81 Q CA 0.455 56.198 55.803 -0.100 0.000 0.888 81 Q CB 0.700 29.441 28.738 0.005 0.000 1.260 81 Q HN 0.622 nan 8.270 nan 0.000 0.435 82 L N 2.724 123.977 121.223 0.049 0.000 2.666 82 L HA 0.419 4.760 4.340 0.001 0.000 0.259 82 L C -0.762 176.133 176.870 0.042 0.000 0.919 82 L CA -0.233 54.652 54.840 0.074 0.000 0.927 82 L CB 1.816 43.912 42.059 0.062 0.000 1.423 82 L HN 0.803 nan 8.230 nan 0.000 0.426 83 R N 0.583 121.112 120.500 0.048 0.000 2.893 83 R HA 0.744 5.085 4.340 0.001 0.000 0.245 83 R C 0.950 177.275 176.300 0.043 0.000 1.192 83 R CA -0.092 56.027 56.100 0.031 0.000 1.077 83 R CB 1.433 31.742 30.300 0.016 0.000 1.253 83 R HN 0.740 nan 8.270 nan 0.000 0.505 84 A N 0.689 123.528 122.820 0.032 0.000 1.883 84 A HA -0.177 4.144 4.320 0.001 0.000 0.217 84 A C 1.486 179.098 177.584 0.046 0.000 1.186 84 A CA 1.616 53.674 52.037 0.034 0.000 0.624 84 A CB -0.335 18.679 19.000 0.024 0.000 0.822 84 A HN 0.610 nan 8.150 nan 0.000 0.444 85 E N 0.345 120.573 120.200 0.047 0.000 2.335 85 E HA 0.029 4.379 4.350 0.001 0.000 0.191 85 E C 0.064 176.717 176.600 0.089 0.000 1.150 85 E CA 0.220 56.653 56.400 0.055 0.000 1.001 85 E CB -0.358 29.367 29.700 0.043 0.000 1.127 85 E HN 0.483 nan 8.360 nan 0.000 0.462 86 D N -1.256 119.214 120.400 0.118 0.000 2.454 86 D HA 0.015 4.655 4.640 0.001 0.000 0.214 86 D C -0.221 176.212 176.300 0.222 0.000 1.088 86 D CA 0.197 54.322 54.000 0.209 0.000 0.855 86 D CB 0.215 41.158 40.800 0.237 0.000 1.025 86 D HN 0.107 nan 8.370 nan 0.000 0.502 87 S N 0.743 116.522 115.700 0.131 0.000 2.498 87 S HA 0.575 5.045 4.470 0.001 0.000 0.281 87 S C 0.226 174.873 174.600 0.080 0.000 1.265 87 S CA -0.425 57.841 58.200 0.110 0.000 1.071 87 S CB 1.586 64.822 63.200 0.060 0.000 0.894 87 S HN 0.260 nan 8.310 nan 0.000 0.491 88 A N 2.753 125.623 122.820 0.083 0.000 2.410 88 A HA 0.687 5.008 4.320 0.001 0.000 0.300 88 A C -0.614 176.912 177.584 -0.096 0.000 1.077 88 A CA -1.011 50.986 52.037 -0.065 0.000 0.610 88 A CB 0.296 19.171 19.000 -0.208 0.000 1.371 88 A HN 0.656 nan 8.150 nan 0.000 0.510 89 T N 1.412 115.816 114.554 -0.251 0.000 2.756 89 T HA 0.553 4.904 4.350 0.001 0.000 0.290 89 T C -1.424 172.961 174.700 -0.526 0.000 0.985 89 T CA 0.401 62.323 62.100 -0.298 0.000 0.955 89 T CB -0.214 68.449 68.868 -0.342 0.000 0.930 89 T HN 0.321 nan 8.240 nan 0.000 0.451 90 Y N 3.100 123.258 120.300 -0.237 0.000 2.383 90 Y HA 0.379 4.929 4.550 0.001 0.000 0.344 90 Y C 0.028 175.960 175.900 0.053 0.000 0.986 90 Y CA -0.799 57.257 58.100 -0.073 0.000 1.175 90 Y CB 0.255 38.683 38.460 -0.055 0.000 1.152 90 Y HN 0.544 nan 8.280 nan 0.000 0.511 91 Y N 1.572 122.105 120.300 0.388 0.000 2.376 91 Y HA 0.427 4.977 4.550 0.001 0.000 0.325 91 Y C 0.359 176.340 175.900 0.134 0.000 1.199 91 Y CA -1.309 56.984 58.100 0.321 0.000 1.206 91 Y CB 1.041 39.757 38.460 0.427 0.000 1.229 91 Y HN 0.585 nan 8.280 nan 0.000 0.480 92 c N 2.133 120.783 118.600 0.084 0.000 2.397 92 c HA 0.971 5.542 4.570 0.001 0.000 0.343 92 c C -0.441 173.462 174.090 -0.312 0.000 1.188 92 c CA -0.219 55.861 56.329 -0.416 0.000 1.992 92 c CB -0.414 41.865 42.510 -0.384 0.000 2.358 92 c HN 0.926 nan 8.230 nan 0.000 0.518 93 A N 4.327 126.917 122.820 -0.385 0.000 2.594 93 A HA 0.863 5.183 4.320 0.001 0.000 0.296 93 A C -1.253 176.259 177.584 -0.119 0.000 1.061 93 A CA -0.758 51.054 52.037 -0.376 0.000 0.689 93 A CB 1.108 19.581 19.000 -0.878 0.000 1.280 93 A HN 1.077 nan 8.150 nan 0.000 0.406 94 R N 1.051 121.498 120.500 -0.088 0.000 2.686 94 R HA 0.764 5.104 4.340 0.001 0.000 0.283 94 R C 0.370 176.667 176.300 -0.006 0.000 0.978 94 R CA -0.144 55.946 56.100 -0.016 0.000 0.897 94 R CB 1.421 31.592 30.300 -0.214 0.000 1.192 94 R HN 1.200 nan 8.270 nan 0.000 0.457 95 G N 0.455 109.286 108.800 0.052 0.000 2.570 95 G HA2 0.182 4.143 3.960 0.001 0.000 0.276 95 G HA3 0.182 4.143 3.960 0.001 0.000 0.276 95 G C -1.047 173.867 174.900 0.023 0.000 1.346 95 G CA -0.235 44.857 45.100 -0.012 0.000 1.034 95 G HN 0.645 nan 8.290 nan 0.000 0.512 96 D N -2.816 117.600 120.400 0.026 0.000 2.342 96 D HA 0.251 4.892 4.640 0.001 0.000 0.243 96 D C 0.800 177.142 176.300 0.069 0.000 1.019 96 D CA -0.700 53.370 54.000 0.118 0.000 0.864 96 D CB 1.496 42.399 40.800 0.171 0.000 1.315 96 D HN 0.372 nan 8.370 nan 0.000 0.468 97 Y N 2.221 122.426 120.300 -0.157 0.000 2.030 97 Y HA -0.291 4.259 4.550 0.001 0.000 0.274 97 Y C 0.229 175.838 175.900 -0.485 0.000 1.153 97 Y CA 0.859 58.696 58.100 -0.438 0.000 1.115 97 Y CB 0.026 38.047 38.460 -0.731 0.000 0.969 97 Y HN 0.433 nan 8.280 nan 0.000 0.488 98 Y N 0.493 120.809 120.300 0.027 0.000 2.709 98 Y HA 0.041 4.592 4.550 0.001 0.000 0.348 98 Y C 1.226 177.087 175.900 -0.066 0.000 1.267 98 Y CA 0.064 58.100 58.100 -0.106 0.000 1.486 98 Y CB -0.215 38.208 38.460 -0.061 0.000 1.356 98 Y HN 0.201 nan 8.280 nan 0.000 0.639 99 G N 2.506 111.317 108.800 0.017 0.000 2.444 99 G HA2 -0.067 3.894 3.960 0.001 0.000 0.289 99 G HA3 -0.067 3.894 3.960 0.001 0.000 0.289 99 G C -0.490 174.392 174.900 -0.031 0.000 0.814 99 G CA -0.584 44.503 45.100 -0.021 0.000 1.820 99 G HN 0.454 nan 8.290 nan 0.000 0.453 100 F N 1.094 120.976 119.950 -0.114 0.000 2.141 100 F HA -0.046 4.481 4.527 0.001 0.000 0.285 100 F C 1.677 177.420 175.800 -0.096 0.000 1.150 100 F CA 0.191 58.022 58.000 -0.281 0.000 0.759 100 F CB -0.824 37.899 39.000 -0.462 0.000 0.843 100 F HN 0.524 nan 8.300 nan 0.000 0.514 101 A N 1.612 124.488 122.820 0.094 0.000 2.081 101 A HA 0.103 4.424 4.320 0.001 0.000 0.214 101 A C -0.042 177.504 177.584 -0.063 0.000 1.158 101 A CA 0.741 52.829 52.037 0.086 0.000 0.724 101 A CB -0.016 19.095 19.000 0.185 0.000 0.826 101 A HN 0.453 nan 8.150 nan 0.000 0.463 102 Y N -2.569 117.707 120.300 -0.039 0.000 2.457 102 Y HA 0.507 5.057 4.550 0.001 0.000 0.343 102 Y C -1.256 174.624 175.900 -0.033 0.000 0.994 102 Y CA -1.244 56.862 58.100 0.010 0.000 1.031 102 Y CB 1.190 39.574 38.460 -0.126 0.000 1.246 102 Y HN 0.257 nan 8.280 nan 0.000 0.449 103 W N 1.252 122.561 121.300 0.015 0.000 2.736 103 W HA 0.705 5.366 4.660 0.001 0.000 0.335 103 W C 0.421 176.942 176.519 0.003 0.000 1.059 103 W CA -1.261 56.057 57.345 -0.045 0.000 1.226 103 W CB 1.580 30.920 29.460 -0.200 0.000 1.416 103 W HN 0.727 nan 8.180 nan 0.000 0.505 104 G N 1.620 110.574 108.800 0.258 0.000 2.684 104 G HA2 0.141 4.101 3.960 0.001 0.000 0.255 104 G HA3 0.141 4.101 3.960 0.001 0.000 0.255 104 G C 0.833 175.900 174.900 0.279 0.000 1.219 104 G CA -0.369 44.858 45.100 0.212 0.000 0.901 104 G HN 0.557 nan 8.290 nan 0.000 0.548 105 Q N -0.138 119.793 119.800 0.218 0.000 2.170 105 Q HA 0.147 4.488 4.340 0.001 0.000 0.203 105 Q C 1.044 177.256 176.000 0.353 0.000 0.976 105 Q CA 1.159 57.092 55.803 0.217 0.000 0.858 105 Q CB -0.560 28.262 28.738 0.139 0.000 0.907 105 Q HN 1.754 nan 8.270 nan 0.000 0.433 106 G N -0.305 108.704 108.800 0.348 0.000 2.539 106 G HA2 -0.009 3.952 3.960 0.001 0.000 0.686 106 G HA3 -0.009 3.952 3.960 0.001 0.000 0.686 106 G C -1.009 173.944 174.900 0.088 0.000 1.258 106 G CA -0.347 44.879 45.100 0.210 0.000 0.846 106 G HN 0.193 nan 8.290 nan 0.000 0.647 107 T N 0.281 114.849 114.554 0.023 0.000 2.909 107 T HA 0.592 4.943 4.350 0.001 0.000 0.299 107 T C -0.806 173.911 174.700 0.028 0.000 1.073 107 T CA -0.513 61.620 62.100 0.055 0.000 0.999 107 T CB 1.865 70.797 68.868 0.105 0.000 1.098 107 T HN 1.113 nan 8.240 nan 0.000 0.477 108 L N 3.750 124.989 121.223 0.026 0.000 2.264 108 L HA 0.695 5.036 4.340 0.001 0.000 0.289 108 L C -1.053 175.842 176.870 0.042 0.000 1.044 108 L CA -0.301 54.555 54.840 0.026 0.000 0.807 108 L CB 0.906 42.971 42.059 0.011 0.000 1.192 108 L HN 0.449 nan 8.230 nan 0.000 0.425 109 V N 3.801 123.767 119.914 0.087 0.000 2.350 109 V HA 0.465 4.585 4.120 0.001 0.000 0.285 109 V C -0.088 176.046 176.094 0.066 0.000 1.014 109 V CA -0.468 61.866 62.300 0.056 0.000 0.831 109 V CB 1.417 33.260 31.823 0.033 0.000 1.000 109 V HN 0.850 nan 8.190 nan 0.000 0.433 110 T N 1.695 116.268 114.554 0.031 0.000 2.772 110 T HA 0.609 4.960 4.350 0.001 0.000 0.288 110 T C -0.475 174.239 174.700 0.023 0.000 0.994 110 T CA -0.668 61.450 62.100 0.030 0.000 0.951 110 T CB 1.398 70.277 68.868 0.019 0.000 0.933 110 T HN 0.207 nan 8.240 nan 0.000 0.447 111 V N 3.752 123.685 119.914 0.032 0.000 2.247 111 V HA 0.427 4.547 4.120 0.001 0.000 0.262 111 V C 0.166 176.272 176.094 0.021 0.000 1.096 111 V CA -0.369 61.946 62.300 0.026 0.000 0.895 111 V CB -0.329 31.517 31.823 0.038 0.000 1.141 111 V HN 1.052 nan 8.190 nan 0.000 0.478 112 S N 2.131 117.839 115.700 0.014 0.000 2.677 112 S HA 0.882 5.352 4.470 0.001 0.000 0.304 112 S C 0.412 175.017 174.600 0.008 0.000 1.108 112 S CA -0.243 57.964 58.200 0.011 0.000 0.944 112 S CB 2.015 65.221 63.200 0.010 0.000 1.127 112 S HN 0.823 nan 8.310 nan 0.000 0.511 113 A N 0.000 122.824 122.820 0.007 0.000 2.254 113 A HA 0.000 4.321 4.320 0.001 0.000 0.244 113 A CA 0.000 52.040 52.037 0.005 0.000 0.836 113 A CB 0.000 19.003 19.000 0.005 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486