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 2cju_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLRL ScATSGFTFT NYYMNWVRQP PGKALEWLVS DATA SEQUENCE IANGYTTDYS ASVKGRFTIS RDNSQSILYL ELRAEDSATY YcARGYGYGF 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 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.424 56.400 0.041 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 V N 3.651 123.558 119.914 -0.013 0.000 2.455 2 V HA 0.214 4.334 4.120 0.000 0.000 0.273 2 V C -0.049 176.050 176.094 0.007 0.000 1.045 2 V CA 0.384 62.632 62.300 -0.088 0.000 0.976 2 V CB 0.870 32.324 31.823 -0.616 0.000 0.993 2 V HN 0.077 nan 8.190 nan 0.000 0.475 3 K N 5.946 126.408 120.400 0.104 0.000 2.378 3 K HA 0.703 5.023 4.320 0.000 0.000 0.252 3 K C -1.406 175.279 176.600 0.142 0.000 0.931 3 K CA -0.682 55.667 56.287 0.102 0.000 0.794 3 K CB 2.704 35.245 32.500 0.070 0.000 1.181 3 K HN 0.465 nan 8.250 nan 0.000 0.425 4 L N 2.337 123.631 121.223 0.118 0.000 2.438 4 L HA 0.521 4.862 4.340 0.000 0.000 0.270 4 L C -0.969 175.959 176.870 0.097 0.000 0.972 4 L CA -1.127 53.780 54.840 0.112 0.000 0.831 4 L CB 2.166 44.291 42.059 0.110 0.000 1.273 4 L HN 0.195 nan 8.230 nan 0.000 0.405 5 V N 2.021 121.979 119.914 0.073 0.000 2.488 5 V HA 0.306 4.426 4.120 0.000 0.000 0.293 5 V C -0.258 175.886 176.094 0.082 0.000 1.027 5 V CA -0.714 61.632 62.300 0.076 0.000 0.862 5 V CB 1.719 33.574 31.823 0.053 0.000 1.008 5 V HN 0.684 nan 8.190 nan 0.000 0.428 6 E N 2.423 122.695 120.200 0.120 0.000 2.376 6 E HA 0.781 5.131 4.350 0.000 0.000 0.254 6 E C -0.035 176.643 176.600 0.129 0.000 1.213 6 E CA -0.153 56.353 56.400 0.176 0.000 0.945 6 E CB 1.038 30.890 29.700 0.255 0.000 1.057 6 E HN 0.907 nan 8.360 nan 0.000 0.479 7 S N -1.444 114.338 115.700 0.137 0.000 2.675 7 S HA 0.554 5.025 4.470 0.000 0.000 0.297 7 S C 0.188 174.815 174.600 0.046 0.000 1.035 7 S CA -0.599 57.645 58.200 0.073 0.000 0.852 7 S CB 0.950 64.186 63.200 0.060 0.000 1.051 7 S HN 1.035 nan 8.310 nan 0.000 0.451 8 G N 0.321 109.119 108.800 -0.003 0.000 2.273 8 G HA2 0.224 4.185 3.960 0.000 0.000 0.162 8 G HA3 0.224 4.185 3.960 0.000 0.000 0.162 8 G C 0.708 175.543 174.900 -0.109 0.000 1.006 8 G CA 0.244 45.312 45.100 -0.054 0.000 0.704 8 G HN 1.544 nan 8.290 nan 0.000 0.487 9 G N -0.204 108.542 108.800 -0.089 0.000 2.441 9 G HA2 0.705 4.665 3.960 0.000 0.000 0.258 9 G HA3 0.705 4.665 3.960 0.000 0.000 0.258 9 G C 0.880 175.732 174.900 -0.081 0.000 1.487 9 G CA 1.301 46.336 45.100 -0.108 0.000 1.058 9 G HN 1.900 nan 8.290 nan 0.000 0.552 10 G N -2.508 106.258 108.800 -0.057 0.000 2.346 10 G HA2 0.418 4.378 3.960 0.000 0.000 0.294 10 G HA3 0.418 4.378 3.960 0.000 0.000 0.294 10 G C -1.742 173.138 174.900 -0.034 0.000 1.294 10 G CA -0.155 44.920 45.100 -0.042 0.000 0.962 10 G HN 1.325 nan 8.290 nan 0.000 0.508 11 L N 0.169 121.376 121.223 -0.027 0.000 2.307 11 L HA 0.919 5.260 4.340 0.000 0.000 0.284 11 L C -0.198 176.657 176.870 -0.025 0.000 1.023 11 L CA -0.837 53.992 54.840 -0.019 0.000 0.810 11 L CB 1.487 43.539 42.059 -0.011 0.000 1.231 11 L HN 1.439 nan 8.230 nan 0.000 0.423 12 V N 5.204 125.105 119.914 -0.022 0.000 3.048 12 V HA 0.436 4.556 4.120 0.000 0.000 0.303 12 V C -1.108 174.978 176.094 -0.013 0.000 1.214 12 V CA -0.581 61.705 62.300 -0.024 0.000 0.984 12 V CB 2.416 34.215 31.823 -0.041 0.000 1.054 12 V HN 0.943 nan 8.190 nan 0.000 0.430 13 Q N 5.340 125.133 119.800 -0.012 0.000 2.306 13 Q HA 0.544 4.884 4.340 0.000 0.000 0.241 13 Q C -2.535 173.463 176.000 -0.003 0.000 0.948 13 Q CA -1.804 53.995 55.803 -0.006 0.000 0.886 13 Q CB 0.364 29.098 28.738 -0.006 0.000 1.227 13 Q HN 0.505 nan 8.270 nan 0.000 0.457 14 P HA -0.095 nan 4.420 nan 0.000 0.266 14 P C 0.664 177.966 177.300 0.004 0.000 1.186 14 P CA 1.669 64.774 63.100 0.008 0.000 0.767 14 P CB 0.204 31.910 31.700 0.009 0.000 0.820 15 G N 0.890 109.695 108.800 0.009 0.000 2.284 15 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 15 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 15 G C 0.743 175.642 174.900 -0.002 0.000 0.997 15 G CA 0.174 45.277 45.100 0.005 0.000 0.621 15 G HN 0.906 nan 8.290 nan 0.000 0.534 16 G N -0.323 108.471 108.800 -0.009 0.000 2.516 16 G HA2 0.700 4.661 3.960 0.000 0.000 0.276 16 G HA3 0.700 4.661 3.960 0.000 0.000 0.276 16 G C 0.328 175.206 174.900 -0.036 0.000 1.390 16 G CA 1.130 46.215 45.100 -0.024 0.000 1.050 16 G HN 1.875 nan 8.290 nan 0.000 0.519 17 S N -1.997 113.667 115.700 -0.061 0.000 2.596 17 S HA 0.782 5.252 4.470 0.000 0.000 0.270 17 S C -1.137 173.385 174.600 -0.131 0.000 1.155 17 S CA -0.839 57.303 58.200 -0.096 0.000 0.827 17 S CB 1.651 64.799 63.200 -0.087 0.000 1.130 17 S HN 0.668 nan 8.310 nan 0.000 0.467 18 L N 0.202 121.308 121.223 -0.195 0.000 2.568 18 L HA 0.670 5.010 4.340 0.000 0.000 0.257 18 L C -0.695 176.017 176.870 -0.264 0.000 1.024 18 L CA -0.862 53.850 54.840 -0.214 0.000 0.854 18 L CB 2.376 44.288 42.059 -0.246 0.000 1.460 18 L HN 0.821 nan 8.230 nan 0.000 0.409 19 R N 1.760 122.128 120.500 -0.219 0.000 2.451 19 R HA 0.556 4.896 4.340 0.000 0.000 0.307 19 R C -1.529 174.668 176.300 -0.172 0.000 0.965 19 R CA -0.701 55.277 56.100 -0.204 0.000 0.865 19 R CB 1.155 31.373 30.300 -0.136 0.000 1.174 19 R HN 0.390 nan 8.270 nan 0.000 0.455 20 L N 1.896 122.950 121.223 -0.281 0.000 2.399 20 L HA 0.429 4.769 4.340 0.000 0.000 0.266 20 L C 0.546 177.468 176.870 0.085 0.000 1.114 20 L CA 0.021 54.716 54.840 -0.242 0.000 0.804 20 L CB 1.267 42.894 42.059 -0.722 0.000 1.146 20 L HN 0.601 nan 8.230 nan 0.000 0.451 21 S N 0.675 116.499 115.700 0.208 0.000 2.568 21 S HA 0.559 5.029 4.470 0.000 0.000 0.293 21 S C -1.063 173.692 174.600 0.257 0.000 1.089 21 S CA -0.498 57.835 58.200 0.221 0.000 0.945 21 S CB 1.521 64.817 63.200 0.159 0.000 1.077 21 S HN 0.759 nan 8.310 nan 0.000 0.485 22 c N 4.506 123.148 118.600 0.070 0.000 2.789 22 c HA 0.798 5.368 4.570 0.000 0.000 0.324 22 c C 0.168 174.210 174.090 -0.080 0.000 1.042 22 c CA -0.319 56.022 56.329 0.020 0.000 1.396 22 c CB -0.938 41.507 42.510 -0.108 0.000 1.870 22 c HN 1.024 nan 8.230 nan 0.000 0.470 23 A N 4.659 127.442 122.820 -0.062 0.000 2.363 23 A HA 0.815 5.135 4.320 0.000 0.000 0.270 23 A C 0.465 178.012 177.584 -0.062 0.000 1.121 23 A CA 0.350 52.322 52.037 -0.108 0.000 0.800 23 A CB 0.531 19.485 19.000 -0.077 0.000 1.052 23 A HN 1.349 nan 8.150 nan 0.000 0.493 24 T N -0.877 113.602 114.554 -0.125 0.000 2.883 24 T HA 0.850 5.201 4.350 0.000 0.000 0.296 24 T C -0.350 174.231 174.700 -0.198 0.000 1.117 24 T CA 0.055 62.119 62.100 -0.061 0.000 1.006 24 T CB 1.548 70.467 68.868 0.085 0.000 1.191 24 T HN 1.950 nan 8.240 nan 0.000 0.508 25 S N -0.910 114.708 115.700 -0.137 0.000 2.636 25 S HA 0.733 5.203 4.470 0.000 0.000 0.268 25 S C 0.698 175.269 174.600 -0.048 0.000 1.159 25 S CA -0.045 58.044 58.200 -0.186 0.000 0.815 25 S CB 0.899 64.045 63.200 -0.090 0.000 1.130 25 S HN 2.571 nan 8.310 nan 0.000 0.471 26 G N -0.061 108.716 108.800 -0.038 0.000 2.175 26 G HA2 -0.006 3.954 3.960 0.000 0.000 0.244 26 G HA3 -0.006 3.954 3.960 0.000 0.000 0.244 26 G C -0.193 174.835 174.900 0.213 0.000 0.982 26 G CA 0.603 45.761 45.100 0.097 0.000 0.641 26 G HN 2.049 nan 8.290 nan 0.000 0.527 27 F N -2.503 117.400 119.950 -0.078 0.000 2.719 27 F HA 0.680 5.207 4.527 0.000 0.000 0.309 27 F C -0.192 175.641 175.800 0.056 0.000 1.138 27 F CA -1.048 56.909 58.000 -0.071 0.000 0.943 27 F CB 0.443 39.243 39.000 -0.333 0.000 1.304 27 F HN -0.011 nan 8.300 nan 0.000 0.445 28 T N 3.594 118.319 114.554 0.284 0.000 3.182 28 T HA 0.088 4.438 4.350 0.000 0.000 0.274 28 T C 0.982 175.926 174.700 0.406 0.000 0.997 28 T CA 0.129 62.383 62.100 0.256 0.000 1.082 28 T CB -0.785 68.244 68.868 0.268 0.000 1.005 28 T HN 0.621 nan 8.240 nan 0.000 0.688 29 F N 3.541 123.465 119.950 -0.042 0.000 2.054 29 F HA -0.360 4.167 4.527 0.001 0.000 0.294 29 F C 2.785 178.767 175.800 0.303 0.000 1.126 29 F CA 2.525 60.548 58.000 0.039 0.000 1.226 29 F CB -0.660 38.253 39.000 -0.146 0.000 0.947 29 F HN 0.592 nan 8.300 nan 0.000 0.509 30 T N -1.570 113.203 114.554 0.366 0.000 2.896 30 T HA -0.250 4.100 4.350 0.000 0.000 0.270 30 T C 1.275 176.096 174.700 0.202 0.000 1.104 30 T CA 1.611 63.892 62.100 0.301 0.000 1.115 30 T CB -0.669 68.396 68.868 0.328 0.000 0.843 30 T HN 0.330 nan 8.240 nan 0.000 0.523 31 N N 0.492 119.309 118.700 0.195 0.000 2.322 31 N HA 0.201 4.942 4.740 0.000 0.000 0.194 31 N C -0.937 174.428 175.510 -0.243 0.000 1.126 31 N CA 0.058 53.079 53.050 -0.048 0.000 0.845 31 N CB 0.067 38.451 38.487 -0.171 0.000 0.976 31 N HN 0.553 nan 8.380 nan 0.000 0.475 32 Y N -0.881 119.476 120.300 0.094 0.000 2.570 32 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 32 Y C -0.142 175.861 175.900 0.173 0.000 1.014 32 Y CA -1.199 56.974 58.100 0.121 0.000 1.063 32 Y CB 0.590 39.092 38.460 0.071 0.000 1.272 32 Y HN -0.113 nan 8.280 nan 0.000 0.477 33 Y N 1.989 122.341 120.300 0.086 0.000 2.336 33 Y HA 0.399 4.949 4.550 0.000 0.000 0.331 33 Y C 0.094 176.001 175.900 0.011 0.000 1.211 33 Y CA -1.023 57.095 58.100 0.030 0.000 1.346 33 Y CB 0.544 39.011 38.460 0.012 0.000 1.271 33 Y HN 0.311 nan 8.280 nan 0.000 0.538 34 M N 3.034 122.707 119.600 0.122 0.000 2.518 34 M HA 0.407 4.887 4.480 0.000 0.000 0.300 34 M C -0.970 175.350 176.300 0.034 0.000 1.175 34 M CA -0.851 54.454 55.300 0.008 0.000 0.890 34 M CB 2.340 34.883 32.600 -0.095 0.000 1.710 34 M HN 0.650 nan 8.290 nan 0.000 0.453 35 N N 0.545 119.212 118.700 -0.056 0.000 2.525 35 N HA 0.519 5.260 4.740 0.000 0.000 0.270 35 N C -1.959 173.404 175.510 -0.246 0.000 1.321 35 N CA -0.413 52.652 53.050 0.026 0.000 0.797 35 N CB 2.206 40.902 38.487 0.348 0.000 1.529 35 N HN 0.617 nan 8.380 nan 0.000 0.491 36 W N 0.732 122.047 121.300 0.024 0.000 2.538 36 W HA 0.589 5.249 4.660 0.000 0.000 0.322 36 W C -0.680 175.813 176.519 -0.042 0.000 1.028 36 W CA -0.551 56.807 57.345 0.023 0.000 1.228 36 W CB 1.605 31.111 29.460 0.076 0.000 1.356 36 W HN 0.009 nan 8.180 nan 0.000 0.452 37 V N 4.448 124.503 119.914 0.235 0.000 2.735 37 V HA 0.630 4.750 4.120 0.000 0.000 0.310 37 V C -0.215 175.998 176.094 0.198 0.000 1.061 37 V CA -1.230 61.149 62.300 0.132 0.000 0.913 37 V CB 1.980 33.788 31.823 -0.023 0.000 1.005 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 R N 2.905 123.414 120.500 0.015 0.000 2.888 38 R HA 0.821 5.161 4.340 0.000 0.000 0.266 38 R C -1.170 175.112 176.300 -0.031 0.000 1.020 38 R CA -0.950 55.020 56.100 -0.217 0.000 0.963 38 R CB 2.364 32.147 30.300 -0.860 0.000 1.197 38 R HN 0.639 nan 8.270 nan 0.000 0.481 39 Q N 1.807 121.592 119.800 -0.025 0.000 2.350 39 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 39 Q C -2.635 173.372 176.000 0.011 0.000 0.951 39 Q CA -2.070 53.761 55.803 0.047 0.000 0.751 39 Q CB 2.549 31.380 28.738 0.155 0.000 1.296 39 Q HN 0.452 nan 8.270 nan 0.000 0.453 40 P HA 0.076 nan 4.420 nan 0.000 0.270 40 P C -2.177 175.139 177.300 0.027 0.000 1.223 40 P CA -0.906 62.203 63.100 0.015 0.000 0.785 40 P CB 0.456 32.168 31.700 0.019 0.000 0.923 41 P HA -0.218 nan 4.420 nan 0.000 0.216 41 P C 1.231 178.546 177.300 0.025 0.000 1.154 41 P CA 2.101 65.218 63.100 0.029 0.000 0.865 41 P CB -0.352 31.364 31.700 0.027 0.000 0.789 42 G N -0.075 108.738 108.800 0.022 0.000 2.679 42 G HA2 -0.050 3.910 3.960 0.000 0.000 0.185 42 G HA3 -0.050 3.910 3.960 0.000 0.000 0.185 42 G C -0.173 174.739 174.900 0.020 0.000 1.656 42 G CA 0.019 45.130 45.100 0.019 0.000 0.892 42 G HN 0.079 nan 8.290 nan 0.000 0.389 43 K N 0.063 120.475 120.400 0.021 0.000 2.344 43 K HA -0.134 4.186 4.320 0.000 0.000 0.239 43 K C 0.410 177.026 176.600 0.027 0.000 1.163 43 K CA 0.627 56.928 56.287 0.024 0.000 1.148 43 K CB -1.306 31.209 32.500 0.026 0.000 0.644 43 K HN 0.850 nan 8.250 nan 0.000 0.383 44 A N 1.693 124.531 122.820 0.030 0.000 2.511 44 A HA 0.215 4.536 4.320 0.000 0.000 0.242 44 A C 0.210 177.825 177.584 0.053 0.000 1.069 44 A CA -0.507 51.552 52.037 0.037 0.000 0.763 44 A CB 0.060 19.086 19.000 0.042 0.000 1.001 44 A HN 0.407 nan 8.150 nan 0.000 0.498 45 L N 1.637 122.895 121.223 0.058 0.000 2.543 45 L HA 0.117 4.458 4.340 0.000 0.000 0.285 45 L C 0.895 177.836 176.870 0.119 0.000 1.236 45 L CA 1.094 55.989 54.840 0.092 0.000 0.871 45 L CB -0.188 41.934 42.059 0.105 0.000 1.121 45 L HN 0.834 nan 8.230 nan 0.000 0.501 46 E N 2.305 122.581 120.200 0.127 0.000 2.260 46 E HA 0.113 4.464 4.350 0.000 0.000 0.266 46 E C -1.601 175.113 176.600 0.190 0.000 0.887 46 E CA -0.766 55.724 56.400 0.149 0.000 0.777 46 E CB 1.050 30.799 29.700 0.081 0.000 1.205 46 E HN 0.510 nan 8.360 nan 0.000 0.414 47 W N 6.950 128.306 121.300 0.093 0.000 2.266 47 W HA 0.238 4.898 4.660 0.000 0.000 0.317 47 W C -0.524 176.072 176.519 0.128 0.000 1.310 47 W CA -0.093 57.320 57.345 0.113 0.000 1.207 47 W CB 0.517 30.089 29.460 0.188 0.000 1.199 47 W HN 0.635 nan 8.180 nan 0.000 0.544 48 L N 5.013 125.832 121.223 -0.673 0.000 2.590 48 L HA 0.310 4.650 4.340 0.000 0.000 0.181 48 L C 0.082 176.317 176.870 -1.058 0.000 1.134 48 L CA 0.019 54.478 54.840 -0.635 0.000 0.850 48 L CB -0.818 41.190 42.059 -0.086 0.000 1.172 48 L HN 0.223 nan 8.230 nan 0.000 0.498 49 V N -1.723 117.748 119.914 -0.739 0.000 3.130 49 V HA 0.674 4.794 4.120 0.000 0.000 0.310 49 V C -0.793 175.247 176.094 -0.091 0.000 1.158 49 V CA -0.738 61.247 62.300 -0.526 0.000 1.029 49 V CB 1.867 33.526 31.823 -0.273 0.000 1.057 49 V HN 0.191 nan 8.190 nan 0.000 0.436 50 S N 0.867 116.604 115.700 0.062 0.000 2.535 50 S HA 0.814 5.285 4.470 0.000 0.000 0.272 50 S C -1.512 173.144 174.600 0.093 0.000 1.149 50 S CA -0.371 57.992 58.200 0.272 0.000 0.888 50 S CB 1.576 65.158 63.200 0.637 0.000 1.110 50 S HN 0.947 nan 8.310 nan 0.000 0.463 51 I N 3.040 123.646 120.570 0.059 0.000 3.191 51 I HA 0.644 4.815 4.170 0.000 0.000 0.313 51 I C 1.082 177.128 176.117 -0.119 0.000 1.193 51 I CA 0.019 61.316 61.300 -0.004 0.000 0.968 51 I CB 1.700 39.726 38.000 0.045 0.000 1.262 51 I HN 1.130 nan 8.210 nan 0.000 0.456 52 A N 2.961 125.629 122.820 -0.254 0.000 3.453 52 A HA -0.312 4.008 4.320 0.000 0.000 0.275 52 A C 0.972 178.462 177.584 -0.156 0.000 0.956 52 A CA 2.539 54.478 52.037 -0.164 0.000 1.097 52 A CB -1.661 17.272 19.000 -0.112 0.000 0.756 52 A HN 0.820 nan 8.150 nan 0.000 0.472 53 N N -1.309 117.267 118.700 -0.207 0.000 2.235 53 N HA 0.325 5.065 4.740 0.000 0.000 0.231 53 N C 1.030 176.427 175.510 -0.189 0.000 1.177 53 N CA 0.912 53.861 53.050 -0.168 0.000 0.874 53 N CB 0.456 38.842 38.487 -0.168 0.000 1.097 53 N HN 1.228 nan 8.380 nan 0.000 0.518 54 G N 1.215 109.859 108.800 -0.261 0.000 2.203 54 G HA2 -0.354 3.607 3.960 0.000 0.000 0.263 54 G HA3 -0.354 3.607 3.960 0.000 0.000 0.263 54 G C 0.128 174.976 174.900 -0.087 0.000 1.012 54 G CA 0.489 45.474 45.100 -0.192 0.000 0.749 54 G HN 0.574 nan 8.290 nan 0.000 0.512 55 Y N -1.768 118.500 120.300 -0.053 0.000 3.721 55 Y HA -0.285 4.265 4.550 0.000 0.000 0.218 55 Y C 1.659 177.534 175.900 -0.042 0.000 1.188 55 Y CA 0.497 58.565 58.100 -0.054 0.000 1.607 55 Y CB -2.353 36.106 38.460 -0.002 0.000 1.496 55 Y HN 0.448 nan 8.280 nan 0.000 0.626 56 T N 0.794 115.368 114.554 0.034 0.000 2.903 56 T HA 0.318 4.669 4.350 0.000 0.000 0.314 56 T C 0.739 175.463 174.700 0.040 0.000 1.078 56 T CA 0.544 62.666 62.100 0.037 0.000 1.114 56 T CB 0.984 69.847 68.868 -0.007 0.000 0.987 56 T HN 0.456 nan 8.240 nan 0.000 0.548 57 T N -0.587 114.024 114.554 0.096 0.000 2.916 57 T HA 0.672 5.023 4.350 0.000 0.000 0.292 57 T C -1.616 173.180 174.700 0.160 0.000 1.064 57 T CA -0.996 61.161 62.100 0.095 0.000 1.011 57 T CB 2.196 71.142 68.868 0.129 0.000 1.152 57 T HN 0.408 nan 8.240 nan 0.000 0.510 58 D N 0.432 120.919 120.400 0.146 0.000 2.966 58 D HA 0.344 4.984 4.640 0.000 0.000 0.222 58 D C -1.474 174.995 176.300 0.282 0.000 1.292 58 D CA -0.210 53.986 54.000 0.328 0.000 0.907 58 D CB 1.935 42.956 40.800 0.368 0.000 1.621 58 D HN 0.592 nan 8.370 nan 0.000 0.557 59 Y N 0.022 120.457 120.300 0.226 0.000 2.528 59 Y HA 0.358 4.908 4.550 0.000 0.000 0.335 59 Y C 0.940 176.828 175.900 -0.020 0.000 1.093 59 Y CA -0.853 57.239 58.100 -0.014 0.000 1.134 59 Y CB 1.806 40.264 38.460 -0.003 0.000 1.253 59 Y HN 0.137 nan 8.280 nan 0.000 0.478 60 S N 0.875 116.482 115.700 -0.155 0.000 2.537 60 S HA 0.407 4.878 4.470 0.000 0.000 0.275 60 S C 1.059 175.684 174.600 0.042 0.000 1.272 60 S CA -0.038 58.157 58.200 -0.009 0.000 1.050 60 S CB 0.893 63.989 63.200 -0.174 0.000 0.961 60 S HN 0.883 nan 8.310 nan 0.000 0.496 61 A N 4.453 127.326 122.820 0.089 0.000 1.927 61 A HA -0.152 4.169 4.320 0.000 0.000 0.220 61 A C 2.434 180.001 177.584 -0.028 0.000 1.185 61 A CA 2.658 54.719 52.037 0.039 0.000 0.639 61 A CB -1.747 17.285 19.000 0.052 0.000 0.820 61 A HN 1.403 nan 8.150 nan 0.000 0.451 62 S N -0.097 115.577 115.700 -0.043 0.000 2.380 62 S HA -0.221 4.249 4.470 0.000 0.000 0.229 62 S C 1.566 176.034 174.600 -0.219 0.000 1.043 62 S CA 2.041 60.179 58.200 -0.103 0.000 1.038 62 S CB -1.383 61.763 63.200 -0.090 0.000 0.872 62 S HN 1.349 nan 8.310 nan 0.000 0.456 63 V N -2.116 117.622 119.914 -0.293 0.000 3.621 63 V HA 0.467 4.587 4.120 0.000 0.000 0.285 63 V C 0.452 176.395 176.094 -0.250 0.000 1.346 63 V CA -0.487 61.489 62.300 -0.540 0.000 1.104 63 V CB -0.862 30.416 31.823 -0.908 0.000 0.913 63 V HN 0.224 nan 8.190 nan 0.000 0.432 64 K N 2.168 122.489 120.400 -0.132 0.000 2.491 64 K HA 0.396 4.716 4.320 0.000 0.000 0.279 64 K C 1.374 177.896 176.600 -0.131 0.000 1.026 64 K CA 1.406 57.622 56.287 -0.119 0.000 1.070 64 K CB -0.080 32.382 32.500 -0.064 0.000 0.887 64 K HN 0.877 nan 8.250 nan 0.000 0.481 65 G N 3.715 112.412 108.800 -0.171 0.000 2.184 65 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 65 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 65 G C 0.851 175.725 174.900 -0.044 0.000 0.975 65 G CA 0.816 45.850 45.100 -0.110 0.000 0.642 65 G HN 0.675 nan 8.290 nan 0.000 0.536 66 R N -1.768 118.732 120.500 -0.000 0.000 2.320 66 R HA 0.382 4.722 4.340 0.000 0.000 0.193 66 R C 0.271 176.781 176.300 0.349 0.000 0.885 66 R CA 0.078 56.250 56.100 0.119 0.000 1.085 66 R CB 0.370 30.715 30.300 0.075 0.000 1.253 66 R HN 0.227 nan 8.270 nan 0.000 0.636 67 F N 0.776 120.713 119.950 -0.022 0.000 2.432 67 F HA 0.477 5.004 4.527 0.001 0.000 0.329 67 F C 0.458 176.317 175.800 0.099 0.000 1.076 67 F CA -1.210 56.804 58.000 0.023 0.000 1.018 67 F CB 1.886 40.923 39.000 0.062 0.000 1.201 67 F HN -0.287 nan 8.300 nan 0.000 0.489 68 T N 4.148 118.880 114.554 0.296 0.000 3.071 68 T HA 0.544 4.894 4.350 0.000 0.000 0.311 68 T C -1.103 173.766 174.700 0.281 0.000 1.042 68 T CA -0.472 61.831 62.100 0.337 0.000 1.028 68 T CB 0.707 69.660 68.868 0.142 0.000 1.068 68 T HN 0.568 nan 8.240 nan 0.000 0.451 69 I N 4.380 125.169 120.570 0.365 0.000 2.566 69 I HA 0.790 4.960 4.170 0.000 0.000 0.303 69 I C -0.235 176.028 176.117 0.243 0.000 0.983 69 I CA -0.071 61.382 61.300 0.256 0.000 1.235 69 I CB 1.508 39.617 38.000 0.181 0.000 1.386 69 I HN 0.946 nan 8.210 nan 0.000 0.494 70 S N 5.755 121.616 115.700 0.268 0.000 2.588 70 S HA 0.713 5.183 4.470 0.000 0.000 0.269 70 S C -1.287 173.485 174.600 0.286 0.000 1.157 70 S CA -1.093 57.245 58.200 0.230 0.000 0.824 70 S CB 1.954 65.270 63.200 0.194 0.000 1.126 70 S HN 0.814 nan 8.310 nan 0.000 0.464 71 R N 0.211 120.838 120.500 0.211 0.000 2.621 71 R HA 0.696 5.037 4.340 0.000 0.000 0.284 71 R C -1.965 174.459 176.300 0.206 0.000 0.998 71 R CA -0.740 55.514 56.100 0.256 0.000 0.895 71 R CB 1.321 31.752 30.300 0.218 0.000 1.195 71 R HN 0.536 nan 8.270 nan 0.000 0.450 72 D N 1.845 122.373 120.400 0.213 0.000 2.467 72 D HA 0.180 4.820 4.640 0.000 0.000 0.220 72 D C -0.349 175.957 176.300 0.011 0.000 1.103 72 D CA -0.321 53.747 54.000 0.114 0.000 0.886 72 D CB 0.741 41.637 40.800 0.161 0.000 1.025 72 D HN 0.727 nan 8.370 nan 0.000 0.514 73 N N 0.951 119.695 118.700 0.074 0.000 2.331 73 N HA -0.105 4.635 4.740 0.000 0.000 0.180 73 N C 1.525 177.040 175.510 0.009 0.000 1.019 73 N CA 0.348 53.482 53.050 0.139 0.000 0.881 73 N CB 0.368 38.946 38.487 0.153 0.000 0.972 73 N HN 0.191 nan 8.380 nan 0.000 0.435 74 S N 0.698 116.386 115.700 -0.020 0.000 2.368 74 S HA -0.129 4.341 4.470 0.000 0.000 0.225 74 S C 1.808 176.346 174.600 -0.103 0.000 1.030 74 S CA 1.149 59.327 58.200 -0.036 0.000 0.999 74 S CB -0.067 63.122 63.200 -0.019 0.000 0.844 74 S HN 0.260 nan 8.310 nan 0.000 0.459 75 Q N 0.580 120.286 119.800 -0.157 0.000 2.356 75 Q HA 0.280 4.620 4.340 0.000 0.000 0.205 75 Q C -0.033 175.704 176.000 -0.437 0.000 0.901 75 Q CA 0.066 55.737 55.803 -0.220 0.000 0.938 75 Q CB 0.236 28.887 28.738 -0.144 0.000 1.081 75 Q HN 0.334 nan 8.270 nan 0.000 0.517 76 S N -0.192 115.062 115.700 -0.743 0.000 3.791 76 S HA -0.171 4.299 4.470 0.000 0.000 0.393 76 S C -0.395 173.304 174.600 -1.500 0.000 0.936 76 S CA 0.610 57.806 58.200 -1.673 0.000 1.234 76 S CB -1.800 60.836 63.200 -0.941 0.000 0.891 76 S HN 0.408 nan 8.310 nan 0.000 0.519 77 I N 0.749 120.648 120.570 -1.118 0.000 2.569 77 I HA 0.556 4.727 4.170 0.000 0.000 0.290 77 I C -0.326 175.593 176.117 -0.330 0.000 1.088 77 I CA -0.898 60.041 61.300 -0.602 0.000 1.047 77 I CB 1.773 39.432 38.000 -0.568 0.000 1.237 77 I HN 0.215 nan 8.210 nan 0.000 0.421 78 L N 6.612 127.745 121.223 -0.151 0.000 2.334 78 L HA 0.613 4.953 4.340 0.000 0.000 0.275 78 L C -1.415 175.422 176.870 -0.056 0.000 1.036 78 L CA 0.114 54.987 54.840 0.055 0.000 0.807 78 L CB 1.072 43.188 42.059 0.095 0.000 1.231 78 L HN 0.356 nan 8.230 nan 0.000 0.438 79 Y N 3.739 124.280 120.300 0.401 0.000 2.665 79 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 79 Y C -1.115 174.943 175.900 0.262 0.000 1.085 79 Y CA -0.970 57.317 58.100 0.311 0.000 1.096 79 Y CB 1.776 40.308 38.460 0.121 0.000 1.301 79 Y HN 0.488 nan 8.280 nan 0.000 0.493 80 L N 1.665 122.937 121.223 0.082 0.000 2.661 80 L HA 0.471 4.811 4.340 0.000 0.000 0.263 80 L C -1.265 175.409 176.870 -0.327 0.000 0.956 80 L CA -0.487 54.179 54.840 -0.289 0.000 0.918 80 L CB 1.463 42.895 42.059 -1.044 0.000 1.280 80 L HN 0.644 nan 8.230 nan 0.000 0.416 81 E N 4.083 124.155 120.200 -0.212 0.000 2.283 81 E HA 0.885 5.236 4.350 0.000 0.000 0.271 81 E C -1.435 174.952 176.600 -0.356 0.000 1.031 81 E CA -0.079 56.185 56.400 -0.227 0.000 0.868 81 E CB 1.023 30.657 29.700 -0.111 0.000 1.094 81 E HN 0.633 nan 8.360 nan 0.000 0.401 82 L N 2.541 123.805 121.223 0.068 0.000 2.789 82 L HA 0.524 4.865 4.340 0.000 0.000 0.258 82 L C -0.788 176.117 176.870 0.059 0.000 0.966 82 L CA -0.949 53.945 54.840 0.090 0.000 0.916 82 L CB 1.739 43.828 42.059 0.050 0.000 1.475 82 L HN 0.702 nan 8.230 nan 0.000 0.418 83 R N 0.347 120.888 120.500 0.069 0.000 2.810 83 R HA 0.821 5.161 4.340 0.000 0.000 0.266 83 R C 0.397 176.729 176.300 0.053 0.000 1.061 83 R CA -0.279 55.849 56.100 0.046 0.000 0.943 83 R CB 1.316 31.636 30.300 0.033 0.000 1.237 83 R HN 0.489 nan 8.270 nan 0.000 0.459 84 A N 0.792 123.636 122.820 0.039 0.000 1.884 84 A HA -0.229 4.091 4.320 0.000 0.000 0.219 84 A C 1.566 179.180 177.584 0.051 0.000 1.197 84 A CA 2.031 54.093 52.037 0.040 0.000 0.637 84 A CB -0.962 18.056 19.000 0.028 0.000 0.827 84 A HN 0.811 nan 8.150 nan 0.000 0.450 85 E N -0.433 119.794 120.200 0.045 0.000 2.533 85 E HA -0.110 4.240 4.350 0.000 0.000 0.201 85 E C 0.210 176.855 176.600 0.076 0.000 1.097 85 E CA 0.515 56.942 56.400 0.046 0.000 0.887 85 E CB -0.077 29.639 29.700 0.026 0.000 0.855 85 E HN 0.556 nan 8.360 nan 0.000 0.540 86 D N -0.354 120.116 120.400 0.117 0.000 2.379 86 D HA 0.035 4.675 4.640 0.000 0.000 0.208 86 D C -0.086 176.366 176.300 0.254 0.000 1.065 86 D CA 0.204 54.337 54.000 0.222 0.000 0.848 86 D CB 0.509 41.466 40.800 0.261 0.000 0.949 86 D HN -0.131 nan 8.370 nan 0.000 0.509 87 S N 0.915 116.707 115.700 0.154 0.000 2.465 87 S HA 0.555 5.025 4.470 0.000 0.000 0.280 87 S C 0.286 174.966 174.600 0.133 0.000 1.232 87 S CA -0.277 58.007 58.200 0.139 0.000 1.066 87 S CB 1.079 64.326 63.200 0.080 0.000 0.929 87 S HN 0.351 nan 8.310 nan 0.000 0.494 88 A N 3.247 126.177 122.820 0.184 0.000 2.410 88 A HA 0.644 4.964 4.320 0.000 0.000 0.300 88 A C -0.696 176.955 177.584 0.111 0.000 1.077 88 A CA -0.927 51.157 52.037 0.079 0.000 0.610 88 A CB 0.408 19.355 19.000 -0.088 0.000 1.371 88 A HN 0.471 nan 8.150 nan 0.000 0.510 89 T N 1.222 115.764 114.554 -0.020 0.000 2.767 89 T HA 0.591 4.941 4.350 0.000 0.000 0.288 89 T C -1.261 173.307 174.700 -0.219 0.000 0.963 89 T CA 0.530 62.579 62.100 -0.087 0.000 1.019 89 T CB -0.054 68.702 68.868 -0.186 0.000 0.923 89 T HN 0.326 nan 8.240 nan 0.000 0.468 90 Y N 2.106 122.294 120.300 -0.187 0.000 2.361 90 Y HA 0.524 5.074 4.550 0.000 0.000 0.332 90 Y C -0.418 175.469 175.900 -0.022 0.000 1.101 90 Y CA -1.009 57.092 58.100 0.002 0.000 1.137 90 Y CB 1.035 39.519 38.460 0.039 0.000 1.207 90 Y HN 0.561 nan 8.280 nan 0.000 0.463 91 Y N 1.356 121.938 120.300 0.469 0.000 2.425 91 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 91 Y C -0.026 175.938 175.900 0.108 0.000 0.969 91 Y CA -1.378 56.931 58.100 0.349 0.000 1.052 91 Y CB 1.525 40.243 38.460 0.431 0.000 1.215 91 Y HN 0.767 nan 8.280 nan 0.000 0.451 92 c N 1.820 120.391 118.600 -0.049 0.000 2.365 92 c HA 1.012 5.582 4.570 0.000 0.000 0.349 92 c C -0.194 173.697 174.090 -0.332 0.000 1.191 92 c CA -0.322 55.645 56.329 -0.604 0.000 2.114 92 c CB 0.057 42.066 42.510 -0.836 0.000 2.367 92 c HN 1.048 nan 8.230 nan 0.000 0.530 93 A N 3.502 126.081 122.820 -0.401 0.000 2.574 93 A HA 0.868 5.189 4.320 0.000 0.000 0.297 93 A C -0.736 176.751 177.584 -0.162 0.000 1.062 93 A CA -0.780 51.035 52.037 -0.371 0.000 0.686 93 A CB 1.206 19.707 19.000 -0.832 0.000 1.285 93 A HN 1.295 nan 8.150 nan 0.000 0.403 94 R N 1.106 121.542 120.500 -0.106 0.000 2.664 94 R HA 0.723 5.063 4.340 0.000 0.000 0.286 94 R C 0.436 176.751 176.300 0.025 0.000 0.967 94 R CA 0.217 56.283 56.100 -0.056 0.000 0.933 94 R CB 1.439 31.585 30.300 -0.257 0.000 1.146 94 R HN 1.101 nan 8.270 nan 0.000 0.468 95 G N 1.144 109.996 108.800 0.088 0.000 2.583 95 G HA2 0.086 4.046 3.960 0.000 0.000 0.275 95 G HA3 0.086 4.046 3.960 0.000 0.000 0.275 95 G C -1.493 173.528 174.900 0.202 0.000 1.342 95 G CA -0.566 44.561 45.100 0.045 0.000 1.030 95 G HN 0.648 nan 8.290 nan 0.000 0.520 96 Y N -0.973 119.301 120.300 -0.044 0.000 2.406 96 Y HA 0.442 4.992 4.550 0.000 0.000 0.340 96 Y C 1.301 177.169 175.900 -0.053 0.000 0.975 96 Y CA -0.603 57.527 58.100 0.050 0.000 1.056 96 Y CB 2.015 40.503 38.460 0.048 0.000 1.210 96 Y HN 0.636 nan 8.280 nan 0.000 0.448 97 G N 3.300 111.960 108.800 -0.233 0.000 2.462 97 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 97 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 97 G C 0.518 175.029 174.900 -0.649 0.000 1.121 97 G CA 0.731 45.534 45.100 -0.495 0.000 0.758 97 G HN 0.760 nan 8.290 nan 0.000 0.559 98 Y N 0.366 120.197 120.300 -0.781 0.000 2.529 98 Y HA 0.359 4.910 4.550 0.000 0.000 0.290 98 Y C 1.610 177.324 175.900 -0.310 0.000 1.177 98 Y CA 0.152 57.935 58.100 -0.528 0.000 1.305 98 Y CB 0.216 38.322 38.460 -0.591 0.000 1.047 98 Y HN 0.264 nan 8.280 nan 0.000 0.522 99 G N -0.181 108.516 108.800 -0.172 0.000 2.978 99 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 99 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 99 G C -0.331 174.532 174.900 -0.061 0.000 1.038 99 G CA -0.866 44.161 45.100 -0.121 0.000 1.103 99 G HN 0.176 nan 8.290 nan 0.000 0.574 100 F N -2.087 117.757 119.950 -0.177 0.000 2.527 100 F HA -0.191 4.337 4.527 0.000 0.000 0.171 100 F C 1.804 177.511 175.800 -0.156 0.000 1.083 100 F CA 0.696 58.457 58.000 -0.399 0.000 0.793 100 F CB -1.740 36.919 39.000 -0.568 0.000 0.618 100 F HN 0.943 nan 8.300 nan 0.000 0.829 101 A N -1.632 121.191 122.820 0.006 0.000 2.021 101 A HA 0.159 4.479 4.320 0.000 0.000 0.216 101 A C 0.278 177.710 177.584 -0.254 0.000 1.163 101 A CA 0.857 52.818 52.037 -0.128 0.000 0.676 101 A CB 0.020 18.912 19.000 -0.180 0.000 0.818 101 A HN 0.404 nan 8.150 nan 0.000 0.453 102 Y N -2.752 117.523 120.300 -0.041 0.000 2.442 102 Y HA 0.525 5.076 4.550 0.000 0.000 0.344 102 Y C -1.037 174.871 175.900 0.013 0.000 0.976 102 Y CA -1.154 56.966 58.100 0.034 0.000 1.040 102 Y CB 1.242 39.635 38.460 -0.112 0.000 1.228 102 Y HN 0.256 nan 8.280 nan 0.000 0.451 103 W N 0.748 122.109 121.300 0.101 0.000 2.844 103 W HA 0.726 5.387 4.660 0.000 0.000 0.340 103 W C 0.258 176.839 176.519 0.104 0.000 1.093 103 W CA -1.321 56.063 57.345 0.065 0.000 1.212 103 W CB 1.559 31.000 29.460 -0.033 0.000 1.422 103 W HN 0.704 nan 8.180 nan 0.000 0.515 104 G N 0.585 109.606 108.800 0.367 0.000 2.547 104 G HA2 0.361 4.321 3.960 0.000 0.000 0.291 104 G HA3 0.361 4.321 3.960 0.000 0.000 0.291 104 G C 0.275 175.403 174.900 0.379 0.000 1.211 104 G CA -0.515 44.755 45.100 0.284 0.000 0.950 104 G HN 0.520 nan 8.290 nan 0.000 0.504 105 Q N -0.564 119.396 119.800 0.267 0.000 2.488 105 Q HA 0.335 4.675 4.340 0.000 0.000 0.211 105 Q C 1.152 177.299 176.000 0.245 0.000 0.967 105 Q CA 0.337 56.296 55.803 0.261 0.000 0.926 105 Q CB -0.538 28.293 28.738 0.155 0.000 0.992 105 Q HN 1.552 nan 8.270 nan 0.000 0.506 106 G N 0.177 109.083 108.800 0.177 0.000 2.757 106 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 106 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 106 G C -0.251 174.613 174.900 -0.059 0.000 1.452 106 G CA -0.204 44.819 45.100 -0.127 0.000 0.922 106 G HN 0.773 nan 8.290 nan 0.000 0.588 107 T N -0.981 113.561 114.554 -0.021 0.000 2.924 107 T HA 0.712 5.062 4.350 0.000 0.000 0.291 107 T C -0.123 174.587 174.700 0.017 0.000 1.045 107 T CA -0.774 61.333 62.100 0.012 0.000 1.015 107 T CB 2.305 71.196 68.868 0.037 0.000 1.103 107 T HN 1.509 nan 8.240 nan 0.000 0.496 108 L N 1.935 123.166 121.223 0.015 0.000 2.334 108 L HA 0.741 5.081 4.340 0.000 0.000 0.277 108 L C -1.011 175.878 176.870 0.031 0.000 1.075 108 L CA -0.397 54.464 54.840 0.036 0.000 0.804 108 L CB 1.290 43.362 42.059 0.021 0.000 1.174 108 L HN 0.667 nan 8.230 nan 0.000 0.438 109 V N 3.494 123.453 119.914 0.076 0.000 2.525 109 V HA 0.508 4.628 4.120 0.000 0.000 0.299 109 V C -0.525 175.604 176.094 0.059 0.000 1.034 109 V CA -0.487 61.833 62.300 0.032 0.000 0.863 109 V CB 1.901 33.719 31.823 -0.008 0.000 0.999 109 V HN 0.854 nan 8.190 nan 0.000 0.423 110 T N 4.453 119.022 114.554 0.024 0.000 2.809 110 T HA 0.651 5.001 4.350 0.000 0.000 0.284 110 T C -0.370 174.341 174.700 0.018 0.000 0.992 110 T CA -0.419 61.699 62.100 0.029 0.000 0.957 110 T CB 1.675 70.554 68.868 0.019 0.000 0.942 110 T HN 0.320 nan 8.240 nan 0.000 0.439 111 V N 2.506 122.437 119.914 0.029 0.000 2.769 111 V HA 0.855 4.975 4.120 0.000 0.000 0.312 111 V C 0.476 176.582 176.094 0.020 0.000 1.058 111 V CA -0.493 61.821 62.300 0.023 0.000 0.952 111 V CB 1.700 33.544 31.823 0.036 0.000 1.019 111 V HN 1.155 nan 8.190 nan 0.000 0.445 112 S N 1.037 116.746 115.700 0.013 0.000 4.714 112 S HA 0.069 4.539 4.470 0.000 0.000 0.036 112 S C -0.305 174.299 174.600 0.007 0.000 0.862 112 S CA 0.168 58.375 58.200 0.012 0.000 0.895 112 S CB -1.385 61.824 63.200 0.014 0.000 0.316 112 S HN 1.854 nan 8.310 nan 0.000 0.805 113 A N 0.000 122.822 122.820 0.004 0.000 2.254 113 A HA 0.000 4.320 4.320 0.000 0.000 0.244 113 A CA 0.000 52.038 52.037 0.002 0.000 0.836 113 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486