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 1mff_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVFINYYD DATA SEQUENCE MNAANVGWNG STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.325 177.300 0.042 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 1 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 2 M N 0.187 119.857 119.600 0.117 0.000 2.326 2 M HA 0.754 5.235 4.480 0.002 0.000 0.292 2 M C -1.909 174.551 176.300 0.267 0.000 1.081 2 M CA -0.659 54.729 55.300 0.147 0.000 0.919 2 M CB 2.859 35.508 32.600 0.081 0.000 1.634 2 M HN 0.228 nan 8.290 nan 0.000 0.451 3 F N 4.376 124.355 119.950 0.048 0.000 2.477 3 F HA 0.777 5.305 4.527 0.002 0.000 0.335 3 F C -1.799 174.032 175.800 0.052 0.000 1.130 3 F CA -1.183 56.838 58.000 0.035 0.000 0.948 3 F CB 1.312 40.293 39.000 -0.032 0.000 1.154 3 F HN 0.641 nan 8.300 nan 0.000 0.439 4 I N 6.555 126.779 120.570 -0.576 0.000 2.433 4 I HA 0.474 4.645 4.170 0.002 0.000 0.292 4 I C -1.132 174.560 176.117 -0.709 0.000 1.001 4 I CA -1.052 59.973 61.300 -0.458 0.000 1.119 4 I CB 1.987 39.873 38.000 -0.190 0.000 1.289 4 I HN 0.225 nan 8.210 nan 0.000 0.438 5 V N 6.083 125.682 119.914 -0.524 0.000 2.378 5 V HA 0.382 4.504 4.120 0.002 0.000 0.288 5 V C -0.280 175.686 176.094 -0.212 0.000 1.016 5 V CA -0.715 61.379 62.300 -0.345 0.000 0.840 5 V CB 1.475 33.206 31.823 -0.153 0.000 0.994 5 V HN 0.661 nan 8.190 nan 0.000 0.431 6 N N 2.582 121.195 118.700 -0.144 0.000 2.399 6 N HA 0.608 5.349 4.740 0.002 0.000 0.295 6 N C -0.509 174.983 175.510 -0.029 0.000 1.048 6 N CA -0.159 52.835 53.050 -0.094 0.000 0.886 6 N CB 2.416 40.863 38.487 -0.067 0.000 1.185 6 N HN 0.671 nan 8.380 nan 0.000 0.487 7 T N -0.076 114.468 114.554 -0.017 0.000 2.889 7 T HA 0.174 4.525 4.350 0.002 0.000 0.315 7 T C -0.027 174.676 174.700 0.005 0.000 1.291 7 T CA -0.725 61.378 62.100 0.004 0.000 1.028 7 T CB 0.695 69.566 68.868 0.005 0.000 1.235 7 T HN 0.577 nan 8.240 nan 0.000 0.491 8 N N 2.109 120.817 118.700 0.012 0.000 2.383 8 N HA 0.085 4.826 4.740 0.002 0.000 0.192 8 N C 0.288 175.800 175.510 0.003 0.000 1.141 8 N CA -0.089 52.967 53.050 0.010 0.000 0.851 8 N CB -0.219 38.278 38.487 0.017 0.000 0.976 8 N HN 0.296 nan 8.380 nan 0.000 0.465 9 V N 2.246 122.158 119.914 -0.003 0.000 2.637 9 V HA 0.163 4.285 4.120 0.002 0.000 0.296 9 V C -1.927 174.162 176.094 -0.008 0.000 1.046 9 V CA -1.214 61.081 62.300 -0.009 0.000 1.066 9 V CB 0.777 32.586 31.823 -0.024 0.000 0.968 9 V HN 0.151 nan 8.190 nan 0.000 0.483 10 P HA 0.116 nan 4.420 nan 0.000 0.269 10 P C 0.682 177.980 177.300 -0.004 0.000 1.209 10 P CA -0.163 62.935 63.100 -0.003 0.000 0.776 10 P CB 0.513 32.212 31.700 -0.002 0.000 0.876 11 R N 2.967 123.468 120.500 0.003 0.000 2.103 11 R HA -0.239 4.102 4.340 0.002 0.000 0.242 11 R C 1.857 178.159 176.300 0.004 0.000 1.142 11 R CA 2.163 58.268 56.100 0.008 0.000 0.960 11 R CB -0.915 29.395 30.300 0.016 0.000 0.858 11 R HN 0.553 nan 8.270 nan 0.000 0.439 12 A N -0.195 122.626 122.820 0.002 0.000 2.024 12 A HA -0.102 4.220 4.320 0.002 0.000 0.220 12 A C 1.999 179.579 177.584 -0.007 0.000 1.164 12 A CA 1.815 53.852 52.037 0.001 0.000 0.643 12 A CB -0.242 18.759 19.000 0.001 0.000 0.806 12 A HN 0.414 nan 8.150 nan 0.000 0.451 13 S N -0.736 114.956 115.700 -0.014 0.000 2.603 13 S HA 0.134 4.605 4.470 0.002 0.000 0.220 13 S C 0.418 174.977 174.600 -0.069 0.000 0.967 13 S CA 0.017 58.203 58.200 -0.024 0.000 0.920 13 S CB -0.087 63.105 63.200 -0.013 0.000 0.773 13 S HN 0.232 nan 8.310 nan 0.000 0.529 14 V N 5.178 125.052 119.914 -0.068 0.000 2.408 14 V HA 0.234 4.356 4.120 0.002 0.000 0.267 14 V C -2.034 174.021 176.094 -0.064 0.000 1.047 14 V CA -1.940 60.290 62.300 -0.115 0.000 0.937 14 V CB 0.387 32.190 31.823 -0.033 0.000 0.999 14 V HN 0.184 nan 8.190 nan 0.000 0.472 15 P HA 0.261 nan 4.420 nan 0.000 0.275 15 P C -0.423 176.912 177.300 0.057 0.000 1.228 15 P CA -0.600 62.489 63.100 -0.018 0.000 0.786 15 P CB 0.682 32.358 31.700 -0.040 0.000 0.927 16 E N 0.770 121.003 120.200 0.056 0.000 2.502 16 E HA 0.313 4.665 4.350 0.002 0.000 0.261 16 E C 1.461 178.117 176.600 0.094 0.000 0.974 16 E CA 1.138 57.579 56.400 0.069 0.000 0.936 16 E CB -0.562 29.166 29.700 0.046 0.000 0.926 16 E HN 0.789 nan 8.360 nan 0.000 0.459 17 G N 1.826 110.689 108.800 0.105 0.000 2.213 17 G HA2 -0.362 3.600 3.960 0.002 0.000 0.236 17 G HA3 -0.362 3.600 3.960 0.002 0.000 0.236 17 G C 0.692 175.686 174.900 0.157 0.000 0.991 17 G CA 0.133 45.295 45.100 0.103 0.000 0.629 17 G HN 0.502 nan 8.290 nan 0.000 0.517 18 F N 1.115 121.078 119.950 0.022 0.000 2.171 18 F HA 0.222 4.751 4.527 0.002 0.000 0.300 18 F C 2.307 178.131 175.800 0.041 0.000 1.090 18 F CA 1.988 60.004 58.000 0.026 0.000 1.293 18 F CB -0.253 38.761 39.000 0.024 0.000 1.013 18 F HN 0.160 nan 8.300 nan 0.000 0.486 19 L N -0.614 120.605 121.223 -0.005 0.000 2.156 19 L HA -0.109 4.232 4.340 0.002 0.000 0.208 19 L C 2.772 179.599 176.870 -0.072 0.000 1.095 19 L CA 1.727 56.516 54.840 -0.086 0.000 0.770 19 L CB -1.229 40.837 42.059 0.012 0.000 0.914 19 L HN 0.240 nan 8.230 nan 0.000 0.439 20 S N -0.899 114.788 115.700 -0.021 0.000 2.387 20 S HA -0.168 4.304 4.470 0.002 0.000 0.226 20 S C 1.989 176.565 174.600 -0.039 0.000 1.026 20 S CA 1.075 59.264 58.200 -0.019 0.000 0.972 20 S CB -0.068 63.137 63.200 0.008 0.000 0.814 20 S HN 0.472 nan 8.310 nan 0.000 0.477 21 E N 0.511 120.687 120.200 -0.041 0.000 2.031 21 E HA -0.093 4.258 4.350 0.002 0.000 0.193 21 E C 2.099 178.630 176.600 -0.115 0.000 0.994 21 E CA 1.422 57.796 56.400 -0.044 0.000 0.800 21 E CB -0.243 29.464 29.700 0.010 0.000 0.752 21 E HN 0.509 nan 8.360 nan 0.000 0.447 22 L N 0.389 121.475 121.223 -0.229 0.000 2.013 22 L HA -0.245 4.097 4.340 0.002 0.000 0.212 22 L C 2.628 179.408 176.870 -0.150 0.000 1.073 22 L CA 1.531 56.224 54.840 -0.246 0.000 0.753 22 L CB -0.700 41.166 42.059 -0.321 0.000 0.890 22 L HN 0.248 nan 8.230 nan 0.000 0.432 23 T N -0.790 113.704 114.554 -0.100 0.000 2.652 23 T HA -0.280 4.071 4.350 0.002 0.000 0.267 23 T C 1.859 176.520 174.700 -0.065 0.000 1.039 23 T CA 1.698 63.759 62.100 -0.065 0.000 1.153 23 T CB -0.278 68.566 68.868 -0.039 0.000 0.863 23 T HN 0.405 nan 8.240 nan 0.000 0.428 24 Q N 0.624 120.391 119.800 -0.054 0.000 2.061 24 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 24 Q C 2.724 178.693 176.000 -0.051 0.000 0.984 24 Q CA 1.239 57.018 55.803 -0.040 0.000 0.846 24 Q CB -0.168 28.553 28.738 -0.027 0.000 0.902 24 Q HN 0.514 nan 8.270 nan 0.000 0.421 25 Q N 0.380 120.138 119.800 -0.070 0.000 2.079 25 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 25 Q C 2.303 178.242 176.000 -0.102 0.000 0.974 25 Q CA 0.989 56.746 55.803 -0.076 0.000 0.840 25 Q CB -0.184 28.502 28.738 -0.086 0.000 0.898 25 Q HN 0.440 nan 8.270 nan 0.000 0.430 26 L N 0.449 121.584 121.223 -0.147 0.000 2.012 26 L HA -0.199 4.143 4.340 0.002 0.000 0.210 26 L C 2.588 179.389 176.870 -0.116 0.000 1.073 26 L CA 1.231 55.963 54.840 -0.179 0.000 0.748 26 L CB -0.767 41.176 42.059 -0.193 0.000 0.891 26 L HN 0.154 nan 8.230 nan 0.000 0.431 27 A N -0.673 122.103 122.820 -0.074 0.000 1.908 27 A HA -0.307 4.014 4.320 0.002 0.000 0.218 27 A C 2.200 179.767 177.584 -0.027 0.000 1.181 27 A CA 2.068 54.080 52.037 -0.041 0.000 0.627 27 A CB -0.529 18.457 19.000 -0.023 0.000 0.818 27 A HN 0.396 nan 8.150 nan 0.000 0.445 28 Q N -0.664 119.120 119.800 -0.026 0.000 2.083 28 Q HA 0.080 4.422 4.340 0.002 0.000 0.198 28 Q C 2.179 178.184 176.000 0.009 0.000 0.969 28 Q CA 1.902 57.700 55.803 -0.008 0.000 0.838 28 Q CB -0.558 28.175 28.738 -0.007 0.000 0.900 28 Q HN 0.579 nan 8.270 nan 0.000 0.436 29 A N -0.635 122.192 122.820 0.012 0.000 1.898 29 A HA -0.144 4.177 4.320 0.002 0.000 0.216 29 A C 2.197 179.871 177.584 0.149 0.000 1.181 29 A CA 2.102 54.195 52.037 0.094 0.000 0.620 29 A CB -0.915 18.166 19.000 0.136 0.000 0.819 29 A HN 0.564 nan 8.150 nan 0.000 0.442 30 T N -5.087 109.492 114.554 0.041 0.000 3.051 30 T HA 0.389 4.740 4.350 0.002 0.000 0.255 30 T C 1.481 176.194 174.700 0.022 0.000 1.085 30 T CA 1.174 63.300 62.100 0.044 0.000 1.109 30 T CB 0.082 68.901 68.868 -0.080 0.000 0.921 30 T HN 1.722 nan 8.240 nan 0.000 0.488 31 G N 1.623 110.426 108.800 0.005 0.000 2.143 31 G HA2 -0.210 3.752 3.960 0.002 0.000 0.249 31 G HA3 -0.210 3.752 3.960 0.002 0.000 0.249 31 G C -0.005 174.887 174.900 -0.013 0.000 0.981 31 G CA 0.088 45.188 45.100 -0.001 0.000 0.665 31 G HN 0.615 nan 8.290 nan 0.000 0.528 32 K N 0.890 121.275 120.400 -0.025 0.000 2.118 32 K HA 0.460 4.782 4.320 0.002 0.000 0.267 32 K C -2.288 174.322 176.600 0.017 0.000 0.991 32 K CA -1.823 54.448 56.287 -0.027 0.000 0.916 32 K CB 1.377 33.842 32.500 -0.058 0.000 1.041 32 K HN 0.059 nan 8.250 nan 0.000 0.455 33 P HA -0.007 nan 4.420 nan 0.000 0.269 33 P C 0.215 177.564 177.300 0.081 0.000 1.209 33 P CA 0.091 63.250 63.100 0.098 0.000 0.776 33 P CB 0.498 32.309 31.700 0.186 0.000 0.876 34 A N 2.373 125.211 122.820 0.031 0.000 2.024 34 A HA -0.246 4.075 4.320 0.002 0.000 0.220 34 A C 2.214 179.780 177.584 -0.030 0.000 1.164 34 A CA 1.713 53.749 52.037 -0.000 0.000 0.643 34 A CB -1.193 17.801 19.000 -0.010 0.000 0.806 34 A HN 0.701 nan 8.150 nan 0.000 0.451 35 Q N -1.545 118.217 119.800 -0.063 0.000 2.181 35 Q HA -0.211 4.130 4.340 0.002 0.000 0.205 35 Q C 0.716 176.483 176.000 -0.388 0.000 0.980 35 Q CA 1.823 57.490 55.803 -0.227 0.000 0.862 35 Q CB -0.197 28.342 28.738 -0.332 0.000 0.905 35 Q HN 0.785 nan 8.270 nan 0.000 0.429 36 Y N -0.198 120.025 120.300 -0.129 0.000 2.532 36 Y HA 0.332 4.884 4.550 0.002 0.000 0.283 36 Y C -0.073 175.733 175.900 -0.158 0.000 1.181 36 Y CA -0.280 57.687 58.100 -0.221 0.000 1.256 36 Y CB 0.591 38.892 38.460 -0.266 0.000 1.112 36 Y HN 0.008 nan 8.280 nan 0.000 0.521 37 I N 0.927 121.492 120.570 -0.008 0.000 2.359 37 I HA 0.551 4.722 4.170 0.002 0.000 0.294 37 I C -0.073 176.043 176.117 -0.002 0.000 0.987 37 I CA -0.844 60.454 61.300 -0.003 0.000 1.225 37 I CB 1.296 39.291 38.000 -0.010 0.000 1.366 37 I HN -0.015 nan 8.210 nan 0.000 0.466 38 A N 6.503 129.336 122.820 0.021 0.000 2.355 38 A HA 0.821 5.142 4.320 0.002 0.000 0.317 38 A C -0.920 176.706 177.584 0.070 0.000 1.094 38 A CA -0.492 51.564 52.037 0.031 0.000 0.764 38 A CB 1.559 20.572 19.000 0.023 0.000 1.230 38 A HN 0.441 nan 8.150 nan 0.000 0.448 39 V N 2.803 122.759 119.914 0.070 0.000 2.656 39 V HA 0.462 4.584 4.120 0.002 0.000 0.307 39 V C -0.547 175.624 176.094 0.128 0.000 1.051 39 V CA -0.414 61.949 62.300 0.103 0.000 0.893 39 V CB 1.779 33.643 31.823 0.068 0.000 0.999 39 V HN 0.993 nan 8.190 nan 0.000 0.426 40 H N 3.264 122.318 119.070 -0.027 0.000 2.840 40 H HA 0.725 5.282 4.556 0.003 0.000 0.340 40 H C -1.938 173.360 175.328 -0.050 0.000 1.004 40 H CA -0.542 55.485 56.048 -0.034 0.000 1.288 40 H CB 2.077 31.812 29.762 -0.045 0.000 1.607 40 H HN 0.467 nan 8.280 nan 0.000 0.522 41 V N 6.269 126.212 119.914 0.049 0.000 2.448 41 V HA 0.245 4.367 4.120 0.002 0.000 0.295 41 V C -0.445 175.612 176.094 -0.063 0.000 1.025 41 V CA -0.705 61.580 62.300 -0.026 0.000 0.859 41 V CB 1.713 33.614 31.823 0.130 0.000 0.988 41 V HN 0.545 nan 8.190 nan 0.000 0.431 42 V N 7.548 127.378 119.914 -0.141 0.000 2.340 42 V HA 0.401 4.523 4.120 0.002 0.000 0.277 42 V C -2.214 173.855 176.094 -0.043 0.000 1.017 42 V CA -1.284 60.953 62.300 -0.105 0.000 0.820 42 V CB 1.494 33.202 31.823 -0.191 0.000 1.028 42 V HN 0.718 nan 8.190 nan 0.000 0.436 43 P HA 0.436 nan 4.420 nan 0.000 0.287 43 P C -0.355 176.947 177.300 0.003 0.000 1.296 43 P CA -0.138 62.962 63.100 0.001 0.000 0.811 43 P CB 0.866 32.572 31.700 0.010 0.000 1.211 44 D N -2.737 117.665 120.400 0.003 0.000 2.870 44 D HA -0.110 4.532 4.640 0.002 0.000 0.228 44 D C -0.113 176.190 176.300 0.006 0.000 1.147 44 D CA 1.017 55.021 54.000 0.006 0.000 0.757 44 D CB -0.926 39.879 40.800 0.008 0.000 1.091 44 D HN 0.379 nan 8.370 nan 0.000 0.429 45 Q N -0.047 119.756 119.800 0.005 0.000 2.260 45 Q HA 0.447 4.789 4.340 0.002 0.000 0.238 45 Q C 0.321 176.328 176.000 0.011 0.000 0.948 45 Q CA -0.736 55.071 55.803 0.007 0.000 0.895 45 Q CB 1.360 30.099 28.738 0.003 0.000 1.218 45 Q HN 0.242 nan 8.270 nan 0.000 0.470 46 L N 4.185 125.415 121.223 0.012 0.000 2.302 46 L HA 0.342 4.684 4.340 0.002 0.000 0.285 46 L C -0.687 176.194 176.870 0.019 0.000 1.090 46 L CA 0.486 55.334 54.840 0.015 0.000 0.866 46 L CB -0.459 41.607 42.059 0.012 0.000 1.244 46 L HN 0.600 nan 8.230 nan 0.000 0.435 47 M N 2.616 122.232 119.600 0.026 0.000 2.520 47 M HA 0.747 5.229 4.480 0.002 0.000 0.280 47 M C -0.957 175.372 176.300 0.049 0.000 1.232 47 M CA -0.640 54.681 55.300 0.036 0.000 0.892 47 M CB 2.197 34.825 32.600 0.046 0.000 1.728 47 M HN 0.333 nan 8.290 nan 0.000 0.475 48 T N -0.975 113.609 114.554 0.051 0.000 2.893 48 T HA 0.793 5.144 4.350 0.002 0.000 0.291 48 T C -1.474 173.281 174.700 0.093 0.000 1.028 48 T CA -0.530 61.611 62.100 0.068 0.000 0.995 48 T CB 2.224 71.117 68.868 0.040 0.000 1.051 48 T HN 0.600 nan 8.240 nan 0.000 0.470 49 F N 1.615 121.552 119.950 -0.022 0.000 2.536 49 F HA 0.543 5.071 4.527 0.001 0.000 0.322 49 F C 0.657 176.434 175.800 -0.038 0.000 1.144 49 F CA -0.660 57.312 58.000 -0.047 0.000 0.924 49 F CB 1.547 40.486 39.000 -0.103 0.000 1.181 49 F HN 0.902 nan 8.300 nan 0.000 0.438 50 S N 3.341 119.118 115.700 0.128 0.000 3.561 50 S HA -0.150 4.321 4.470 0.002 0.000 0.318 50 S C 1.130 175.777 174.600 0.078 0.000 1.181 50 S CA 1.232 59.511 58.200 0.132 0.000 0.916 50 S CB -1.767 61.552 63.200 0.198 0.000 0.966 50 S HN 2.128 nan 8.310 nan 0.000 0.550 51 G N -0.250 108.579 108.800 0.048 0.000 2.184 51 G HA2 -0.323 3.638 3.960 0.002 0.000 0.264 51 G HA3 -0.323 3.638 3.960 0.002 0.000 0.264 51 G C 0.195 175.122 174.900 0.044 0.000 0.975 51 G CA 1.071 46.193 45.100 0.037 0.000 0.642 51 G HN 1.797 nan 8.290 nan 0.000 0.536 52 T N -2.006 112.585 114.554 0.063 0.000 2.942 52 T HA 0.581 4.933 4.350 0.002 0.000 0.289 52 T C 0.490 175.222 174.700 0.054 0.000 1.044 52 T CA 0.104 62.233 62.100 0.048 0.000 1.023 52 T CB 1.676 70.567 68.868 0.039 0.000 1.123 52 T HN 0.546 nan 8.240 nan 0.000 0.512 53 N N -0.224 118.497 118.700 0.034 0.000 2.320 53 N HA 0.143 4.885 4.740 0.002 0.000 0.237 53 N C -0.576 174.945 175.510 0.019 0.000 1.129 53 N CA -0.545 52.523 53.050 0.031 0.000 0.854 53 N CB -0.146 38.354 38.487 0.022 0.000 1.083 53 N HN 0.554 nan 8.380 nan 0.000 0.504 54 D N 1.364 121.772 120.400 0.013 0.000 2.361 54 D HA 0.103 4.744 4.640 0.002 0.000 0.239 54 D C -2.225 174.068 176.300 -0.012 0.000 1.200 54 D CA -0.777 53.219 54.000 -0.006 0.000 0.915 54 D CB 0.507 41.294 40.800 -0.020 0.000 1.170 54 D HN 0.136 nan 8.370 nan 0.000 0.444 55 P HA -0.032 nan 4.420 nan 0.000 0.262 55 P C -0.458 176.804 177.300 -0.063 0.000 1.182 55 P CA 0.147 63.229 63.100 -0.029 0.000 0.761 55 P CB 0.284 31.970 31.700 -0.023 0.000 0.795 56 C N 1.406 120.682 119.300 -0.040 0.000 3.332 56 C HA 0.963 5.424 4.460 0.002 0.000 0.329 56 C C -1.095 173.894 174.990 -0.002 0.000 1.434 56 C CA -1.045 57.932 59.018 -0.068 0.000 1.314 56 C CB 1.228 28.981 27.740 0.022 0.000 1.664 56 C HN 0.660 nan 8.230 nan 0.000 0.457 57 A N 0.643 123.475 122.820 0.020 0.000 2.547 57 A HA 0.808 5.129 4.320 0.002 0.000 0.297 57 A C -1.667 175.991 177.584 0.123 0.000 1.056 57 A CA -0.440 51.632 52.037 0.058 0.000 0.688 57 A CB 1.004 20.029 19.000 0.041 0.000 1.282 57 A HN 1.105 nan 8.150 nan 0.000 0.400 58 L N 1.477 122.762 121.223 0.103 0.000 2.343 58 L HA 0.544 4.885 4.340 0.002 0.000 0.278 58 L C -0.840 176.048 176.870 0.030 0.000 0.996 58 L CA -0.487 54.432 54.840 0.133 0.000 0.831 58 L CB 1.440 43.579 42.059 0.133 0.000 1.232 58 L HN 0.774 nan 8.230 nan 0.000 0.413 59 C N 1.009 120.324 119.300 0.025 0.000 2.667 59 C HA 0.802 5.263 4.460 0.002 0.000 0.323 59 C C 0.198 175.139 174.990 -0.082 0.000 1.214 59 C CA -0.629 58.319 59.018 -0.117 0.000 1.721 59 C CB 2.100 29.805 27.740 -0.058 0.000 2.275 59 C HN 0.781 nan 8.230 nan 0.000 0.491 60 S N 0.802 116.418 115.700 -0.140 0.000 2.547 60 S HA 0.738 5.209 4.470 0.002 0.000 0.281 60 S C -1.383 173.266 174.600 0.081 0.000 1.118 60 S CA -0.387 57.816 58.200 0.004 0.000 0.947 60 S CB 1.581 64.895 63.200 0.189 0.000 1.053 60 S HN 0.616 nan 8.310 nan 0.000 0.482 61 L N 3.655 124.910 121.223 0.054 0.000 2.349 61 L HA 0.625 4.966 4.340 0.002 0.000 0.278 61 L C -1.546 175.398 176.870 0.124 0.000 0.996 61 L CA -0.155 54.821 54.840 0.227 0.000 0.825 61 L CB 0.947 43.127 42.059 0.201 0.000 1.243 61 L HN 0.710 nan 8.230 nan 0.000 0.412 62 H N 2.690 121.886 119.070 0.210 0.000 2.459 62 H HA 0.801 5.358 4.556 0.003 0.000 0.332 62 H C -0.626 174.756 175.328 0.091 0.000 1.094 62 H CA -0.221 55.937 56.048 0.182 0.000 1.224 62 H CB 1.797 31.613 29.762 0.092 0.000 1.449 62 H HN 0.632 nan 8.280 nan 0.000 0.484 63 S N 2.309 118.108 115.700 0.164 0.000 2.556 63 S HA 0.450 4.922 4.470 0.002 0.000 0.271 63 S C -0.998 173.606 174.600 0.007 0.000 1.135 63 S CA -0.827 57.400 58.200 0.045 0.000 0.858 63 S CB 0.835 64.050 63.200 0.025 0.000 1.114 63 S HN 0.561 nan 8.310 nan 0.000 0.468 64 I N 4.074 124.590 120.570 -0.091 0.000 2.278 64 I HA 0.484 4.655 4.170 0.002 0.000 0.296 64 I C 1.052 177.120 176.117 -0.082 0.000 1.121 64 I CA 0.511 61.744 61.300 -0.111 0.000 1.267 64 I CB -0.247 37.602 38.000 -0.251 0.000 1.447 64 I HN 1.023 nan 8.210 nan 0.000 0.509 65 G N 5.497 114.281 108.800 -0.027 0.000 2.782 65 G HA2 -0.225 3.737 3.960 0.002 0.000 0.228 65 G HA3 -0.225 3.737 3.960 0.002 0.000 0.228 65 G C 0.280 175.185 174.900 0.009 0.000 1.372 65 G CA -0.624 44.468 45.100 -0.013 0.000 0.862 65 G HN 0.594 nan 8.290 nan 0.000 0.547 66 K N -2.238 118.173 120.400 0.019 0.000 3.281 66 K HA -0.163 4.158 4.320 0.002 0.000 0.295 66 K C 0.389 177.063 176.600 0.124 0.000 1.233 66 K CA 1.642 57.968 56.287 0.064 0.000 0.866 66 K CB -1.689 30.860 32.500 0.083 0.000 1.265 66 K HN 0.891 nan 8.250 nan 0.000 0.482 67 I N 0.378 120.988 120.570 0.067 0.000 2.433 67 I HA 0.684 4.855 4.170 0.002 0.000 0.292 67 I C 0.912 177.006 176.117 -0.038 0.000 1.001 67 I CA -0.182 61.150 61.300 0.054 0.000 1.119 67 I CB 1.813 39.856 38.000 0.072 0.000 1.289 67 I HN 0.246 nan 8.210 nan 0.000 0.438 68 G N 2.775 111.505 108.800 -0.116 0.000 2.466 68 G HA2 0.423 4.384 3.960 0.002 0.000 0.291 68 G HA3 0.423 4.384 3.960 0.002 0.000 0.291 68 G C 0.386 175.175 174.900 -0.186 0.000 1.460 68 G CA -0.085 44.940 45.100 -0.126 0.000 0.791 68 G HN 0.696 nan 8.290 nan 0.000 0.505 69 G N 0.052 108.766 108.800 -0.143 0.000 2.459 69 G HA2 0.146 4.107 3.960 0.002 0.000 0.217 69 G HA3 0.146 4.107 3.960 0.002 0.000 0.217 69 G C 1.968 176.757 174.900 -0.185 0.000 1.183 69 G CA 2.270 47.282 45.100 -0.146 0.000 0.776 69 G HN 1.521 nan 8.290 nan 0.000 0.552 70 A N 0.166 122.882 122.820 -0.174 0.000 1.929 70 A HA 0.037 4.358 4.320 0.002 0.000 0.216 70 A C 2.399 179.808 177.584 -0.292 0.000 1.176 70 A CA 1.978 53.902 52.037 -0.188 0.000 0.628 70 A CB -0.312 18.602 19.000 -0.144 0.000 0.816 70 A HN 0.377 nan 8.150 nan 0.000 0.444 71 Q N 0.652 120.231 119.800 -0.368 0.000 2.084 71 Q HA -0.135 4.207 4.340 0.002 0.000 0.202 71 Q C 1.764 177.183 176.000 -0.969 0.000 0.978 71 Q CA 1.735 57.144 55.803 -0.657 0.000 0.844 71 Q CB -0.377 28.017 28.738 -0.573 0.000 0.898 71 Q HN 0.624 nan 8.270 nan 0.000 0.426 72 N N 0.451 118.740 118.700 -0.685 0.000 2.166 72 N HA -0.112 4.630 4.740 0.002 0.000 0.186 72 N C 1.512 176.744 175.510 -0.463 0.000 1.019 72 N CA 1.089 53.671 53.050 -0.780 0.000 0.856 72 N CB -0.132 37.872 38.487 -0.805 0.000 0.993 72 N HN 0.227 nan 8.380 nan 0.000 0.426 73 R N 0.333 120.647 120.500 -0.311 0.000 2.096 73 R HA -0.031 4.310 4.340 0.002 0.000 0.235 73 R C 1.788 178.005 176.300 -0.139 0.000 1.127 73 R CA 1.109 57.114 56.100 -0.157 0.000 0.968 73 R CB -0.228 30.000 30.300 -0.120 0.000 0.861 73 R HN 0.243 nan 8.270 nan 0.000 0.440 74 N N -0.119 118.438 118.700 -0.238 0.000 2.171 74 N HA -0.158 4.583 4.740 0.002 0.000 0.184 74 N C 1.307 176.785 175.510 -0.053 0.000 1.021 74 N CA 1.326 54.270 53.050 -0.176 0.000 0.854 74 N CB -0.096 38.226 38.487 -0.276 0.000 0.994 74 N HN 0.126 nan 8.380 nan 0.000 0.426 75 Y N 0.795 121.053 120.300 -0.071 0.000 2.165 75 Y HA -0.046 4.505 4.550 0.002 0.000 0.286 75 Y C 2.754 178.689 175.900 0.058 0.000 1.155 75 Y CA 0.941 59.030 58.100 -0.017 0.000 1.164 75 Y CB -1.023 37.450 38.460 0.021 0.000 0.978 75 Y HN 0.052 nan 8.280 nan 0.000 0.513 76 S N -0.238 115.612 115.700 0.250 0.000 2.368 76 S HA -0.208 4.263 4.470 0.002 0.000 0.225 76 S C 2.081 176.757 174.600 0.126 0.000 1.030 76 S CA 1.504 59.844 58.200 0.233 0.000 0.999 76 S CB -0.228 63.095 63.200 0.206 0.000 0.844 76 S HN 0.436 nan 8.310 nan 0.000 0.459 77 K N 0.901 121.346 120.400 0.075 0.000 2.002 77 K HA -0.118 4.203 4.320 0.002 0.000 0.209 77 K C 2.240 178.868 176.600 0.047 0.000 1.048 77 K CA 1.363 57.677 56.287 0.045 0.000 0.930 77 K CB -0.361 32.149 32.500 0.017 0.000 0.714 77 K HN 0.263 nan 8.250 nan 0.000 0.438 78 L N 1.183 122.437 121.223 0.051 0.000 1.989 78 L HA -0.188 4.153 4.340 0.002 0.000 0.211 78 L C 1.997 178.882 176.870 0.026 0.000 1.071 78 L CA 1.636 56.497 54.840 0.035 0.000 0.749 78 L CB -0.782 41.300 42.059 0.038 0.000 0.890 78 L HN 0.173 nan 8.230 nan 0.000 0.431 79 L N -0.287 120.951 121.223 0.025 0.000 2.046 79 L HA -0.212 4.129 4.340 0.002 0.000 0.208 79 L C 2.675 179.590 176.870 0.075 0.000 1.077 79 L CA 1.714 56.557 54.840 0.005 0.000 0.747 79 L CB -1.525 40.513 42.059 -0.036 0.000 0.896 79 L HN 0.482 nan 8.230 nan 0.000 0.432 80 C N -0.846 118.503 119.300 0.083 0.000 2.435 80 C HA -0.029 4.432 4.460 0.002 0.000 0.279 80 C C 2.791 177.809 174.990 0.046 0.000 1.321 80 C CA 0.492 59.552 59.018 0.069 0.000 1.752 80 C CB -1.584 26.191 27.740 0.057 0.000 1.959 80 C HN 0.685 nan 8.230 nan 0.000 0.500 81 G N 0.211 109.035 108.800 0.041 0.000 2.402 81 G HA2 -0.124 3.837 3.960 0.002 0.000 0.216 81 G HA3 -0.124 3.837 3.960 0.002 0.000 0.216 81 G C 1.424 176.346 174.900 0.037 0.000 1.162 81 G CA 0.559 45.677 45.100 0.029 0.000 0.777 81 G HN 0.364 nan 8.290 nan 0.000 0.539 82 L N 0.361 121.621 121.223 0.063 0.000 2.056 82 L HA 0.140 4.482 4.340 0.002 0.000 0.207 82 L C 2.873 179.832 176.870 0.148 0.000 1.078 82 L CA 1.011 55.919 54.840 0.114 0.000 0.749 82 L CB -0.606 41.534 42.059 0.136 0.000 0.901 82 L HN 0.173 nan 8.230 nan 0.000 0.433 83 L N -1.956 119.351 121.223 0.140 0.000 2.056 83 L HA -0.204 4.137 4.340 0.002 0.000 0.207 83 L C 2.679 179.525 176.870 -0.041 0.000 1.078 83 L CA 1.400 56.301 54.840 0.103 0.000 0.749 83 L CB -0.685 41.448 42.059 0.123 0.000 0.901 83 L HN 0.276 nan 8.230 nan 0.000 0.433 84 S N -0.139 115.544 115.700 -0.027 0.000 2.348 84 S HA -0.205 4.267 4.470 0.002 0.000 0.221 84 S C 1.627 176.146 174.600 -0.135 0.000 1.033 84 S CA 1.781 59.946 58.200 -0.058 0.000 1.010 84 S CB -0.182 63.007 63.200 -0.018 0.000 0.891 84 S HN 0.394 nan 8.310 nan 0.000 0.442 85 D N 0.622 120.959 120.400 -0.105 0.000 2.117 85 D HA -0.005 4.636 4.640 0.002 0.000 0.198 85 D C 2.315 178.410 176.300 -0.342 0.000 0.982 85 D CA 0.902 54.815 54.000 -0.143 0.000 0.828 85 D CB -0.162 40.609 40.800 -0.047 0.000 0.967 85 D HN 0.309 nan 8.370 nan 0.000 0.464 86 R N -0.171 120.140 120.500 -0.314 0.000 2.112 86 R HA 0.209 4.551 4.340 0.002 0.000 0.216 86 R C 2.019 177.966 176.300 -0.590 0.000 1.080 86 R CA 0.319 56.178 56.100 -0.401 0.000 0.996 86 R CB -0.051 30.030 30.300 -0.365 0.000 0.902 86 R HN 0.256 nan 8.270 nan 0.000 0.449 87 L N 0.072 120.979 121.223 -0.526 0.000 2.766 87 L HA 0.221 4.563 4.340 0.002 0.000 0.242 87 L C -0.314 176.402 176.870 -0.257 0.000 1.136 87 L CA -0.119 54.491 54.840 -0.384 0.000 0.933 87 L CB -0.038 41.856 42.059 -0.275 0.000 1.241 87 L HN 0.282 nan 8.230 nan 0.000 0.522 88 H N -0.061 118.960 119.070 -0.082 0.000 2.770 88 H HA -0.109 4.449 4.556 0.002 0.000 0.309 88 H C 0.009 175.301 175.328 -0.061 0.000 1.206 88 H CA 0.564 56.575 56.048 -0.061 0.000 1.147 88 H CB -1.944 27.783 29.762 -0.057 0.000 1.422 88 H HN 0.308 nan 8.280 nan 0.000 0.420 89 I N 0.705 121.259 120.570 -0.026 0.000 2.359 89 I HA 0.135 4.306 4.170 0.002 0.000 0.294 89 I C 1.010 177.094 176.117 -0.056 0.000 0.987 89 I CA -0.254 61.020 61.300 -0.043 0.000 1.225 89 I CB 1.717 39.683 38.000 -0.056 0.000 1.366 89 I HN 0.157 nan 8.210 nan 0.000 0.466 90 S N 7.533 123.185 115.700 -0.080 0.000 2.562 90 S HA 0.203 4.674 4.470 0.002 0.000 0.281 90 S C -1.359 173.166 174.600 -0.125 0.000 1.333 90 S CA -1.063 57.084 58.200 -0.089 0.000 1.052 90 S CB 0.774 63.912 63.200 -0.104 0.000 0.884 90 S HN 0.415 nan 8.310 nan 0.000 0.506 91 P HA -0.064 nan 4.420 nan 0.000 0.222 91 P C 0.538 177.757 177.300 -0.134 0.000 1.147 91 P CA 0.922 63.974 63.100 -0.080 0.000 0.790 91 P CB -0.179 31.502 31.700 -0.031 0.000 0.780 92 D N -1.020 119.275 120.400 -0.175 0.000 2.340 92 D HA -0.076 4.566 4.640 0.002 0.000 0.220 92 D C 1.156 177.140 176.300 -0.528 0.000 1.039 92 D CA 0.315 54.180 54.000 -0.225 0.000 0.866 92 D CB -0.574 40.144 40.800 -0.137 0.000 0.913 92 D HN 0.159 nan 8.370 nan 0.000 0.523 93 R N 0.194 120.307 120.500 -0.645 0.000 2.633 93 R HA 0.330 4.672 4.340 0.002 0.000 0.348 93 R C -0.718 175.011 176.300 -0.952 0.000 1.100 93 R CA -0.227 55.135 56.100 -1.231 0.000 1.068 93 R CB 1.308 31.157 30.300 -0.752 0.000 1.351 93 R HN 0.004 nan 8.270 nan 0.000 0.575 94 V N 1.490 121.072 119.914 -0.553 0.000 2.487 94 V HA 0.416 4.538 4.120 0.002 0.000 0.298 94 V C -0.746 175.345 176.094 -0.006 0.000 1.028 94 V CA -0.744 61.457 62.300 -0.165 0.000 0.860 94 V CB 1.711 33.513 31.823 -0.037 0.000 0.991 94 V HN 0.024 nan 8.190 nan 0.000 0.427 95 F N 4.602 124.706 119.950 0.257 0.000 2.450 95 F HA 0.678 5.206 4.527 0.002 0.000 0.332 95 F C 0.138 175.983 175.800 0.074 0.000 1.093 95 F CA -1.332 56.775 58.000 0.178 0.000 1.003 95 F CB 1.675 40.770 39.000 0.159 0.000 1.151 95 F HN 0.225 nan 8.300 nan 0.000 0.474 96 I N 3.605 124.308 120.570 0.223 0.000 2.439 96 I HA 0.293 4.464 4.170 0.002 0.000 0.285 96 I C -0.697 175.251 176.117 -0.281 0.000 1.021 96 I CA -0.765 60.512 61.300 -0.039 0.000 1.091 96 I CB 1.293 39.217 38.000 -0.128 0.000 1.242 96 I HN 0.391 nan 8.210 nan 0.000 0.439 97 N N 5.320 123.847 118.700 -0.289 0.000 2.455 97 N HA 0.361 5.102 4.740 0.002 0.000 0.280 97 N C -1.238 173.863 175.510 -0.680 0.000 1.055 97 N CA -0.177 52.630 53.050 -0.406 0.000 0.961 97 N CB 0.977 39.314 38.487 -0.250 0.000 1.121 97 N HN 0.315 nan 8.380 nan 0.000 0.476 98 Y N 1.575 121.611 120.300 -0.440 0.000 2.352 98 Y HA 0.378 4.929 4.550 0.002 0.000 0.339 98 Y C -0.618 174.910 175.900 -0.621 0.000 0.992 98 Y CA -0.578 57.315 58.100 -0.345 0.000 1.100 98 Y CB 1.011 39.396 38.460 -0.125 0.000 1.192 98 Y HN 0.382 nan 8.280 nan 0.000 0.458 99 Y N 1.383 121.671 120.300 -0.020 0.000 2.338 99 Y HA 0.251 4.803 4.550 0.003 0.000 0.333 99 Y C -0.516 175.400 175.900 0.026 0.000 0.968 99 Y CA -1.395 56.674 58.100 -0.051 0.000 1.123 99 Y CB 1.436 39.782 38.460 -0.190 0.000 1.165 99 Y HN 0.494 nan 8.280 nan 0.000 0.452 100 D N 4.034 124.531 120.400 0.161 0.000 2.313 100 D HA 0.229 4.870 4.640 0.002 0.000 0.239 100 D C -0.585 175.791 176.300 0.126 0.000 1.142 100 D CA -0.176 53.894 54.000 0.117 0.000 0.847 100 D CB 0.709 41.551 40.800 0.070 0.000 1.082 100 D HN 0.318 nan 8.370 nan 0.000 0.480 101 M N 2.853 122.521 119.600 0.112 0.000 2.277 101 M HA 0.203 4.685 4.480 0.002 0.000 0.350 101 M C 0.544 176.876 176.300 0.053 0.000 1.180 101 M CA -0.567 54.791 55.300 0.097 0.000 1.103 101 M CB 0.856 33.510 32.600 0.091 0.000 1.577 101 M HN 0.352 nan 8.290 nan 0.000 0.459 102 N N 1.063 119.797 118.700 0.057 0.000 2.508 102 N HA 0.178 4.919 4.740 0.002 0.000 0.264 102 N C 0.653 176.194 175.510 0.051 0.000 1.216 102 N CA 0.274 53.352 53.050 0.046 0.000 0.943 102 N CB 1.348 39.866 38.487 0.051 0.000 1.113 102 N HN 0.730 nan 8.380 nan 0.000 0.447 103 A N 3.527 126.377 122.820 0.050 0.000 1.940 103 A HA -0.142 4.179 4.320 0.002 0.000 0.219 103 A C 2.015 179.694 177.584 0.158 0.000 1.176 103 A CA 2.047 54.143 52.037 0.098 0.000 0.631 103 A CB -0.784 18.282 19.000 0.109 0.000 0.814 103 A HN 0.793 nan 8.150 nan 0.000 0.446 104 A N -0.415 122.470 122.820 0.110 0.000 2.121 104 A HA -0.086 4.235 4.320 0.002 0.000 0.218 104 A C 1.471 179.114 177.584 0.098 0.000 1.154 104 A CA 1.265 53.362 52.037 0.101 0.000 0.679 104 A CB -0.615 18.426 19.000 0.069 0.000 0.795 104 A HN 0.717 nan 8.150 nan 0.000 0.458 105 N N -0.803 117.955 118.700 0.096 0.000 2.251 105 N HA 0.255 4.996 4.740 0.002 0.000 0.217 105 N C -1.129 174.443 175.510 0.103 0.000 1.124 105 N CA -0.187 52.913 53.050 0.083 0.000 0.843 105 N CB 1.024 39.550 38.487 0.065 0.000 1.024 105 N HN 0.150 nan 8.380 nan 0.000 0.501 106 V N 0.747 120.762 119.914 0.167 0.000 2.443 106 V HA 0.518 4.639 4.120 0.002 0.000 0.293 106 V C 0.428 176.710 176.094 0.314 0.000 1.021 106 V CA -1.008 61.428 62.300 0.226 0.000 0.848 106 V CB 1.441 33.407 31.823 0.239 0.000 0.998 106 V HN 0.091 nan 8.190 nan 0.000 0.424 107 G N 3.039 111.975 108.800 0.226 0.000 2.377 107 G HA2 0.581 4.542 3.960 0.002 0.000 0.299 107 G HA3 0.581 4.542 3.960 0.002 0.000 0.299 107 G C -1.660 173.419 174.900 0.298 0.000 1.150 107 G CA -0.389 44.825 45.100 0.190 0.000 0.847 107 G HN 0.792 nan 8.290 nan 0.000 0.501 108 W N 2.474 123.751 121.300 -0.039 0.000 3.707 108 W HA 0.425 5.086 4.660 0.003 0.000 0.294 108 W C -0.209 176.235 176.519 -0.125 0.000 1.248 108 W CA -1.055 56.255 57.345 -0.058 0.000 1.217 108 W CB 0.869 30.294 29.460 -0.057 0.000 1.306 108 W HN 0.682 nan 8.180 nan 0.000 0.532 109 N N 3.495 121.801 118.700 -0.656 0.000 2.727 109 N HA -0.154 4.587 4.740 0.002 0.000 0.249 109 N C 0.798 176.075 175.510 -0.389 0.000 1.048 109 N CA 3.035 55.645 53.050 -0.734 0.000 0.714 109 N CB -1.158 36.499 38.487 -1.384 0.000 0.959 109 N HN 1.854 nan 8.380 nan 0.000 0.544 110 G N -2.463 106.204 108.800 -0.221 0.000 2.143 110 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 110 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 110 G C 0.169 174.999 174.900 -0.118 0.000 0.991 110 G CA 1.334 46.348 45.100 -0.143 0.000 0.689 110 G HN 1.365 nan 8.290 nan 0.000 0.522 111 S N -2.124 113.504 115.700 -0.120 0.000 2.815 111 S HA 0.848 5.320 4.470 0.002 0.000 0.296 111 S C -0.044 174.525 174.600 -0.051 0.000 1.224 111 S CA 1.187 59.338 58.200 -0.082 0.000 0.938 111 S CB 1.036 64.172 63.200 -0.106 0.000 1.285 111 S HN 1.603 nan 8.310 nan 0.000 0.549 112 T N -0.906 113.630 114.554 -0.030 0.000 2.888 112 T HA 0.661 5.013 4.350 0.002 0.000 0.288 112 T C -0.000 174.699 174.700 -0.002 0.000 1.063 112 T CA -0.476 61.648 62.100 0.040 0.000 1.010 112 T CB 0.686 69.613 68.868 0.099 0.000 1.214 112 T HN 0.355 nan 8.240 nan 0.000 0.533 113 F N 0.924 120.947 119.950 0.121 0.000 2.780 113 F HA 0.457 4.985 4.527 0.003 0.000 0.299 113 F C 1.863 177.702 175.800 0.064 0.000 1.146 113 F CA 0.153 58.217 58.000 0.107 0.000 1.428 113 F CB -0.386 38.655 39.000 0.069 0.000 1.115 113 F HN 0.807 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.933 122.820 0.189 0.000 2.254 114 A HA 0.000 4.321 4.320 0.002 0.000 0.244 114 A CA 0.000 52.109 52.037 0.120 0.000 0.836 114 A CB 0.000 19.055 19.000 0.091 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486