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 1a8v_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMNLTELKN TPVSELITLG ENMGLENLAR MRKQDIIFAI LKQHAKSGED DATA SEQUENCE IFGDGVLEIL QDGFGFLRSA XXXXXAGPDD IYVSPSQIRR FNLRTGDTIS DATA SEQUENCE GKIRPPKEGE RYFALLKVNE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -1 G C 0.000 175.187 174.900 0.478 0.000 0.946 -1 G CA 0.000 45.401 45.100 0.501 0.000 0.502 0 H N -0.022 119.162 119.070 0.190 0.000 2.548 0 H HA 0.346 4.899 4.556 -0.005 0.000 0.265 0 H C 0.770 176.172 175.328 0.122 0.000 0.969 0 H CA -0.491 55.625 56.048 0.113 0.000 1.155 0 H CB -0.130 29.668 29.762 0.060 0.000 1.394 0 H HN 0.240 nan 8.280 nan 0.000 0.570 1 M N 2.094 121.554 119.600 -0.232 0.000 2.108 1 M HA 0.163 4.639 4.480 -0.006 0.000 0.354 1 M C -0.104 176.240 176.300 0.072 0.000 1.229 1 M CA -0.129 55.063 55.300 -0.180 0.000 1.081 1 M CB 1.251 33.726 32.600 -0.209 0.000 1.606 1 M HN 0.112 nan 8.290 nan 0.000 0.467 2 N N 3.613 122.344 118.700 0.051 0.000 2.399 2 N HA 0.147 4.883 4.740 -0.006 0.000 0.284 2 N C 0.109 175.639 175.510 0.033 0.000 1.025 2 N CA -0.385 52.725 53.050 0.100 0.000 0.885 2 N CB 1.797 40.337 38.487 0.088 0.000 1.339 2 N HN 0.640 nan 8.380 nan 0.000 0.487 3 L N 4.168 125.402 121.223 0.017 0.000 2.043 3 L HA -0.112 4.225 4.340 -0.006 0.000 0.212 3 L C 1.750 178.611 176.870 -0.015 0.000 1.075 3 L CA 2.152 56.972 54.840 -0.033 0.000 0.752 3 L CB -0.909 41.091 42.059 -0.098 0.000 0.891 3 L HN 0.646 nan 8.230 nan 0.000 0.432 4 T N -0.459 114.099 114.554 0.006 0.000 2.746 4 T HA -0.122 4.224 4.350 -0.006 0.000 0.267 4 T C 1.680 176.377 174.700 -0.003 0.000 1.039 4 T CA 1.461 63.564 62.100 0.005 0.000 1.142 4 T CB -0.208 68.669 68.868 0.015 0.000 0.866 4 T HN 0.401 nan 8.240 nan 0.000 0.444 5 E N 1.220 121.419 120.200 -0.001 0.000 2.150 5 E HA 0.011 4.357 4.350 -0.006 0.000 0.193 5 E C 2.294 178.884 176.600 -0.016 0.000 0.985 5 E CA 0.610 57.006 56.400 -0.007 0.000 0.814 5 E CB -0.451 29.247 29.700 -0.004 0.000 0.752 5 E HN 0.468 nan 8.360 nan 0.000 0.466 6 L N 0.669 121.879 121.223 -0.021 0.000 2.093 6 L HA -0.134 4.203 4.340 -0.006 0.000 0.208 6 L C 2.423 179.272 176.870 -0.035 0.000 1.085 6 L CA 1.062 55.884 54.840 -0.031 0.000 0.755 6 L CB -0.272 41.766 42.059 -0.034 0.000 0.904 6 L HN 0.042 nan 8.230 nan 0.000 0.435 7 K N -0.107 120.272 120.400 -0.036 0.000 2.209 7 K HA -0.099 4.217 4.320 -0.006 0.000 0.204 7 K C 1.289 177.869 176.600 -0.033 0.000 1.048 7 K CA 0.862 57.123 56.287 -0.043 0.000 0.940 7 K CB -0.068 32.409 32.500 -0.038 0.000 0.729 7 K HN 0.311 nan 8.250 nan 0.000 0.451 8 N N 0.482 119.168 118.700 -0.024 0.000 2.336 8 N HA -0.011 4.726 4.740 -0.006 0.000 0.189 8 N C -0.325 175.174 175.510 -0.019 0.000 1.113 8 N CA 0.401 53.439 53.050 -0.019 0.000 0.858 8 N CB 0.672 39.151 38.487 -0.014 0.000 0.970 8 N HN -0.002 nan 8.380 nan 0.000 0.471 9 T N 2.815 117.356 114.554 -0.021 0.000 2.817 9 T HA 0.273 4.619 4.350 -0.006 0.000 0.293 9 T C -2.416 172.272 174.700 -0.021 0.000 0.964 9 T CA -1.169 60.919 62.100 -0.019 0.000 1.085 9 T CB 1.649 70.505 68.868 -0.020 0.000 0.921 9 T HN -0.025 nan 8.240 nan 0.000 0.502 10 P HA 0.018 nan 4.420 nan 0.000 0.265 10 P C 0.931 178.219 177.300 -0.019 0.000 1.187 10 P CA -0.144 62.946 63.100 -0.017 0.000 0.766 10 P CB 0.425 32.118 31.700 -0.013 0.000 0.820 11 V N 2.005 121.906 119.914 -0.021 0.000 2.490 11 V HA -0.236 3.880 4.120 -0.006 0.000 0.250 11 V C 2.251 178.335 176.094 -0.017 0.000 1.061 11 V CA 2.457 64.743 62.300 -0.023 0.000 1.064 11 V CB -1.511 30.296 31.823 -0.026 0.000 0.670 11 V HN 0.694 nan 8.190 nan 0.000 0.461 12 S N 0.750 116.441 115.700 -0.014 0.000 2.382 12 S HA -0.247 4.219 4.470 -0.006 0.000 0.228 12 S C 1.766 176.361 174.600 -0.008 0.000 1.027 12 S CA 1.611 59.805 58.200 -0.010 0.000 0.991 12 S CB -0.504 62.691 63.200 -0.008 0.000 0.823 12 S HN 0.743 nan 8.310 nan 0.000 0.469 13 E N 1.306 121.500 120.200 -0.009 0.000 2.204 13 E HA 0.045 4.392 4.350 -0.006 0.000 0.194 13 E C 2.040 178.635 176.600 -0.008 0.000 0.989 13 E CA 0.892 57.288 56.400 -0.007 0.000 0.824 13 E CB -0.361 29.335 29.700 -0.006 0.000 0.756 13 E HN 0.513 nan 8.360 nan 0.000 0.477 14 L N 0.592 121.807 121.223 -0.013 0.000 2.072 14 L HA -0.126 4.210 4.340 -0.006 0.000 0.205 14 L C 2.418 179.282 176.870 -0.010 0.000 1.079 14 L CA 0.834 55.665 54.840 -0.015 0.000 0.752 14 L CB -0.263 41.782 42.059 -0.022 0.000 0.906 14 L HN 0.144 nan 8.230 nan 0.000 0.436 15 I N -0.423 120.142 120.570 -0.009 0.000 2.226 15 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 15 I C 2.483 178.599 176.117 -0.001 0.000 1.100 15 I CA 1.478 62.775 61.300 -0.005 0.000 1.374 15 I CB -0.473 37.523 38.000 -0.006 0.000 1.057 15 I HN 0.278 nan 8.210 nan 0.000 0.413 16 T N 1.351 115.904 114.554 -0.002 0.000 2.684 16 T HA -0.206 4.140 4.350 -0.006 0.000 0.267 16 T C 1.859 176.561 174.700 0.003 0.000 1.036 16 T CA 1.391 63.492 62.100 0.001 0.000 1.148 16 T CB -0.454 68.415 68.868 0.001 0.000 0.863 16 T HN 0.199 nan 8.240 nan 0.000 0.436 17 L N 1.777 123.000 121.223 0.001 0.000 2.017 17 L HA 0.098 4.434 4.340 -0.006 0.000 0.208 17 L C 2.574 179.447 176.870 0.004 0.000 1.073 17 L CA 2.223 57.064 54.840 0.001 0.000 0.745 17 L CB -1.329 40.725 42.059 -0.008 0.000 0.894 17 L HN 0.277 nan 8.230 nan 0.000 0.432 18 G N -1.177 107.625 108.800 0.004 0.000 2.421 18 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.216 18 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.216 18 G C 1.460 176.369 174.900 0.015 0.000 1.171 18 G CA 0.801 45.908 45.100 0.012 0.000 0.775 18 G HN 0.549 nan 8.290 nan 0.000 0.543 19 E N 0.144 120.351 120.200 0.011 0.000 2.110 19 E HA -0.143 4.203 4.350 -0.006 0.000 0.193 19 E C 2.357 178.965 176.600 0.013 0.000 0.988 19 E CA 0.912 57.319 56.400 0.011 0.000 0.804 19 E CB -0.137 29.567 29.700 0.008 0.000 0.745 19 E HN 0.448 nan 8.360 nan 0.000 0.458 20 N N 0.554 119.261 118.700 0.012 0.000 2.223 20 N HA -0.127 4.609 4.740 -0.006 0.000 0.185 20 N C 1.550 177.071 175.510 0.019 0.000 1.016 20 N CA 1.023 54.081 53.050 0.014 0.000 0.863 20 N CB 0.041 38.536 38.487 0.013 0.000 0.983 20 N HN 0.075 nan 8.380 nan 0.000 0.429 21 M N -1.233 118.380 119.600 0.022 0.000 2.686 21 M HA 0.143 4.619 4.480 -0.006 0.000 0.246 21 M C 0.956 177.275 176.300 0.031 0.000 1.096 21 M CA 0.792 56.111 55.300 0.031 0.000 1.076 21 M CB 0.281 32.903 32.600 0.037 0.000 1.504 21 M HN 0.349 nan 8.290 nan 0.000 0.524 22 G N 0.861 109.676 108.800 0.024 0.000 2.144 22 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.218 22 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.218 22 G C -0.066 174.847 174.900 0.022 0.000 0.988 22 G CA -0.584 44.529 45.100 0.022 0.000 0.659 22 G HN 0.354 nan 8.290 nan 0.000 0.522 23 L N 1.056 122.293 121.223 0.024 0.000 2.313 23 L HA 0.463 4.799 4.340 -0.006 0.000 0.282 23 L C 0.156 177.037 176.870 0.018 0.000 1.092 23 L CA -0.368 54.486 54.840 0.025 0.000 0.831 23 L CB 0.822 42.899 42.059 0.029 0.000 1.159 23 L HN 0.168 nan 8.230 nan 0.000 0.442 24 E N 3.638 123.848 120.200 0.017 0.000 2.197 24 E HA 0.186 4.532 4.350 -0.006 0.000 0.281 24 E C -0.480 176.126 176.600 0.011 0.000 0.995 24 E CA -0.607 55.801 56.400 0.013 0.000 0.808 24 E CB 0.447 30.154 29.700 0.011 0.000 1.093 24 E HN 0.323 nan 8.360 nan 0.000 0.394 25 N N 2.972 121.677 118.700 0.008 0.000 2.650 25 N HA -0.219 4.517 4.740 -0.006 0.000 0.300 25 N C -0.169 175.345 175.510 0.006 0.000 1.197 25 N CA 0.504 53.557 53.050 0.005 0.000 0.746 25 N CB -0.390 38.100 38.487 0.004 0.000 0.976 25 N HN 0.576 nan 8.380 nan 0.000 0.558 26 L N 0.147 121.373 121.223 0.005 0.000 2.418 26 L HA 0.028 4.364 4.340 -0.006 0.000 0.218 26 L C 2.289 179.157 176.870 -0.004 0.000 1.125 26 L CA 0.792 55.633 54.840 0.002 0.000 0.835 26 L CB -0.101 41.960 42.059 0.003 0.000 0.953 26 L HN 0.563 nan 8.230 nan 0.000 0.454 27 A N 0.619 123.437 122.820 -0.003 0.000 2.076 27 A HA -0.229 4.087 4.320 -0.006 0.000 0.220 27 A C 2.355 179.935 177.584 -0.007 0.000 1.160 27 A CA 1.594 53.627 52.037 -0.006 0.000 0.653 27 A CB -0.460 18.537 19.000 -0.004 0.000 0.801 27 A HN 0.369 nan 8.150 nan 0.000 0.455 28 R N -1.277 119.219 120.500 -0.006 0.000 2.297 28 R HA 0.255 4.591 4.340 -0.006 0.000 0.197 28 R C 0.376 176.670 176.300 -0.010 0.000 0.943 28 R CA 0.087 56.183 56.100 -0.007 0.000 1.038 28 R CB -0.228 30.070 30.300 -0.004 0.000 0.957 28 R HN 0.508 nan 8.270 nan 0.000 0.484 29 M N 0.988 120.581 119.600 -0.012 0.000 2.359 29 M HA 0.312 4.789 4.480 -0.006 0.000 0.322 29 M C 0.045 176.327 176.300 -0.031 0.000 1.166 29 M CA -0.616 54.673 55.300 -0.019 0.000 1.067 29 M CB 1.426 34.017 32.600 -0.015 0.000 1.523 29 M HN -0.057 nan 8.290 nan 0.000 0.467 30 R N 1.167 121.642 120.500 -0.042 0.000 2.679 30 R HA 0.018 4.354 4.340 -0.006 0.000 0.268 30 R C 0.956 177.207 176.300 -0.081 0.000 1.044 30 R CA -0.104 55.961 56.100 -0.059 0.000 1.105 30 R CB 0.331 30.590 30.300 -0.069 0.000 0.989 30 R HN 0.667 nan 8.270 nan 0.000 0.447 31 K N 2.171 122.521 120.400 -0.083 0.000 2.059 31 K HA -0.330 3.987 4.320 -0.006 0.000 0.212 31 K C 1.978 178.484 176.600 -0.156 0.000 1.050 31 K CA 2.017 58.247 56.287 -0.095 0.000 0.927 31 K CB 0.005 32.457 32.500 -0.080 0.000 0.714 31 K HN 0.569 nan 8.250 nan 0.000 0.447 32 Q N 0.069 119.740 119.800 -0.215 0.000 2.135 32 Q HA -0.212 4.124 4.340 -0.006 0.000 0.204 32 Q C 1.236 176.900 176.000 -0.560 0.000 0.981 32 Q CA 2.037 57.590 55.803 -0.417 0.000 0.856 32 Q CB 0.015 28.502 28.738 -0.417 0.000 0.902 32 Q HN 0.430 nan 8.270 nan 0.000 0.425 33 D N 0.179 120.390 120.400 -0.314 0.000 2.149 33 D HA -0.090 4.546 4.640 -0.006 0.000 0.201 33 D C 1.989 178.253 176.300 -0.059 0.000 0.972 33 D CA 0.846 54.745 54.000 -0.169 0.000 0.835 33 D CB -0.141 40.622 40.800 -0.062 0.000 0.966 33 D HN 0.365 nan 8.370 nan 0.000 0.476 34 I N 1.047 121.578 120.570 -0.066 0.000 2.163 34 I HA -0.263 3.903 4.170 -0.006 0.000 0.243 34 I C 2.478 178.601 176.117 0.009 0.000 1.085 34 I CA 0.858 62.148 61.300 -0.017 0.000 1.347 34 I CB -0.257 37.726 38.000 -0.029 0.000 1.044 34 I HN -0.057 nan 8.210 nan 0.000 0.408 35 I N 0.195 120.741 120.570 -0.040 0.000 2.118 35 I HA -0.336 3.830 4.170 -0.006 0.000 0.241 35 I C 2.475 178.706 176.117 0.191 0.000 1.070 35 I CA 1.568 62.874 61.300 0.010 0.000 1.327 35 I CB -0.432 37.517 38.000 -0.085 0.000 1.034 35 I HN 0.091 nan 8.210 nan 0.000 0.405 36 F N 1.078 121.050 119.950 0.036 0.000 2.095 36 F HA -0.231 4.290 4.527 -0.009 0.000 0.298 36 F C 2.696 178.584 175.800 0.147 0.000 1.104 36 F CA 1.074 59.158 58.000 0.140 0.000 1.232 36 F CB -1.601 37.498 39.000 0.166 0.000 0.987 36 F HN 0.068 nan 8.300 nan 0.000 0.475 37 A N 0.517 123.511 122.820 0.290 0.000 1.892 37 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 37 A C 2.366 180.038 177.584 0.147 0.000 1.188 37 A CA 2.052 54.192 52.037 0.171 0.000 0.631 37 A CB -1.203 17.861 19.000 0.107 0.000 0.822 37 A HN 0.351 nan 8.150 nan 0.000 0.447 38 I N -0.445 120.204 120.570 0.131 0.000 2.179 38 I HA -0.264 3.902 4.170 -0.006 0.000 0.242 38 I C 2.437 178.648 176.117 0.156 0.000 1.088 38 I CA 1.219 62.583 61.300 0.106 0.000 1.357 38 I CB -0.321 37.711 38.000 0.053 0.000 1.051 38 I HN 0.300 nan 8.210 nan 0.000 0.409 39 L N 0.258 121.602 121.223 0.200 0.000 2.046 39 L HA -0.233 4.103 4.340 -0.006 0.000 0.208 39 L C 2.558 179.570 176.870 0.238 0.000 1.077 39 L CA 1.537 56.527 54.840 0.251 0.000 0.747 39 L CB -0.587 41.652 42.059 0.300 0.000 0.896 39 L HN 0.187 nan 8.230 nan 0.000 0.432 40 K N -0.392 120.135 120.400 0.212 0.000 2.057 40 K HA -0.263 4.053 4.320 -0.006 0.000 0.207 40 K C 2.164 178.812 176.600 0.081 0.000 1.049 40 K CA 1.600 57.949 56.287 0.103 0.000 0.931 40 K CB -0.112 32.429 32.500 0.069 0.000 0.714 40 K HN 0.123 nan 8.250 nan 0.000 0.440 41 Q N 0.265 120.130 119.800 0.108 0.000 2.046 41 Q HA -0.204 4.132 4.340 -0.006 0.000 0.200 41 Q C 1.991 178.067 176.000 0.127 0.000 0.975 41 Q CA 1.754 57.615 55.803 0.095 0.000 0.836 41 Q CB -0.269 28.526 28.738 0.095 0.000 0.896 41 Q HN 0.375 nan 8.270 nan 0.000 0.428 42 H N -0.386 118.714 119.070 0.050 0.000 2.387 42 H HA 0.044 4.595 4.556 -0.007 0.000 0.299 42 H C 1.562 176.914 175.328 0.040 0.000 1.090 42 H CA 1.824 57.901 56.048 0.050 0.000 1.332 42 H CB -0.368 29.425 29.762 0.051 0.000 1.386 42 H HN 0.355 nan 8.280 nan 0.000 0.516 43 A N 0.644 123.442 122.820 -0.036 0.000 2.019 43 A HA -0.150 4.167 4.320 -0.006 0.000 0.219 43 A C 2.218 179.747 177.584 -0.092 0.000 1.164 43 A CA 1.515 53.488 52.037 -0.107 0.000 0.644 43 A CB -0.362 18.614 19.000 -0.040 0.000 0.805 43 A HN 0.491 nan 8.150 nan 0.000 0.449 44 K N 0.549 120.920 120.400 -0.048 0.000 2.360 44 K HA -0.095 4.221 4.320 -0.006 0.000 0.201 44 K C 1.967 178.544 176.600 -0.038 0.000 1.046 44 K CA 1.305 57.572 56.287 -0.035 0.000 0.945 44 K CB -0.121 32.375 32.500 -0.008 0.000 0.750 44 K HN 0.664 nan 8.250 nan 0.000 0.464 45 S N -0.796 114.872 115.700 -0.055 0.000 2.561 45 S HA 0.072 4.539 4.470 -0.006 0.000 0.225 45 S C 1.482 176.044 174.600 -0.064 0.000 0.977 45 S CA 0.461 58.634 58.200 -0.045 0.000 0.926 45 S CB 0.159 63.343 63.200 -0.026 0.000 0.769 45 S HN 0.428 nan 8.310 nan 0.000 0.533 46 G N 0.327 109.074 108.800 -0.089 0.000 2.175 46 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.244 46 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.244 46 G C -0.095 174.745 174.900 -0.100 0.000 0.982 46 G CA 0.211 45.264 45.100 -0.078 0.000 0.641 46 G HN 0.672 nan 8.290 nan 0.000 0.527 47 E N 1.603 121.705 120.200 -0.162 0.000 2.404 47 E HA 0.424 4.771 4.350 -0.006 0.000 0.261 47 E C 0.073 176.576 176.600 -0.161 0.000 1.074 47 E CA -0.399 55.905 56.400 -0.161 0.000 0.917 47 E CB 0.345 29.853 29.700 -0.320 0.000 0.965 47 E HN 0.235 nan 8.360 nan 0.000 0.433 48 D N 2.746 123.091 120.400 -0.092 0.000 2.345 48 D HA 0.193 4.829 4.640 -0.006 0.000 0.247 48 D C -0.013 176.170 176.300 -0.195 0.000 1.108 48 D CA 0.023 53.907 54.000 -0.193 0.000 0.894 48 D CB 0.415 41.103 40.800 -0.186 0.000 1.203 48 D HN 0.331 nan 8.370 nan 0.000 0.430 49 I N -1.307 119.065 120.570 -0.332 0.000 2.647 49 I HA 0.557 4.723 4.170 -0.006 0.000 0.295 49 I C -0.952 174.928 176.117 -0.395 0.000 1.078 49 I CA -0.853 60.347 61.300 -0.167 0.000 1.048 49 I CB 1.225 39.234 38.000 0.015 0.000 1.239 49 I HN 0.061 nan 8.210 nan 0.000 0.421 50 F N 2.021 121.999 119.950 0.047 0.000 2.594 50 F HA 0.922 5.443 4.527 -0.010 0.000 0.335 50 F C 0.826 176.638 175.800 0.020 0.000 1.058 50 F CA -0.356 57.663 58.000 0.033 0.000 0.981 50 F CB 2.293 41.307 39.000 0.024 0.000 1.289 50 F HN 0.810 nan 8.300 nan 0.000 0.490 51 G N 0.107 109.052 108.800 0.241 0.000 2.660 51 G HA2 0.612 4.568 3.960 -0.006 0.000 0.290 51 G HA3 0.612 4.568 3.960 -0.006 0.000 0.290 51 G C -2.515 172.458 174.900 0.121 0.000 1.432 51 G CA -0.801 44.377 45.100 0.130 0.000 0.807 51 G HN 0.668 nan 8.290 nan 0.000 0.485 52 D N -1.877 118.572 120.400 0.082 0.000 2.653 52 D HA 0.756 5.393 4.640 -0.006 0.000 0.258 52 D C 0.042 176.375 176.300 0.056 0.000 1.252 52 D CA 0.005 54.044 54.000 0.064 0.000 0.777 52 D CB 1.364 42.193 40.800 0.048 0.000 1.339 52 D HN 1.383 nan 8.370 nan 0.000 0.422 53 G N -1.271 107.557 108.800 0.048 0.000 2.320 53 G HA2 0.476 4.432 3.960 -0.006 0.000 0.296 53 G HA3 0.476 4.432 3.960 -0.006 0.000 0.296 53 G C -1.959 172.965 174.900 0.040 0.000 1.306 53 G CA -0.741 44.388 45.100 0.048 0.000 0.836 53 G HN 0.651 nan 8.290 nan 0.000 0.517 54 V N 0.799 120.737 119.914 0.040 0.000 2.370 54 V HA 0.512 4.628 4.120 -0.006 0.000 0.283 54 V C 0.141 176.259 176.094 0.040 0.000 1.023 54 V CA -0.627 61.692 62.300 0.031 0.000 0.857 54 V CB 1.200 33.037 31.823 0.024 0.000 0.985 54 V HN 0.775 nan 8.190 nan 0.000 0.443 55 L N 5.731 126.972 121.223 0.029 0.000 2.416 55 L HA 0.372 4.708 4.340 -0.006 0.000 0.272 55 L C 0.139 177.021 176.870 0.020 0.000 1.161 55 L CA 0.887 55.743 54.840 0.027 0.000 0.845 55 L CB 0.399 42.463 42.059 0.009 0.000 1.119 55 L HN 0.685 nan 8.230 nan 0.000 0.464 56 E N 5.646 125.863 120.200 0.028 0.000 2.224 56 E HA 0.389 4.736 4.350 -0.006 0.000 0.265 56 E C -1.171 175.405 176.600 -0.039 0.000 0.878 56 E CA -0.819 55.584 56.400 0.006 0.000 0.759 56 E CB 2.017 31.734 29.700 0.027 0.000 1.164 56 E HN 0.386 nan 8.360 nan 0.000 0.414 57 I N 3.888 124.411 120.570 -0.079 0.000 2.353 57 I HA 0.305 4.472 4.170 -0.006 0.000 0.293 57 I C 0.286 176.285 176.117 -0.197 0.000 0.992 57 I CA -0.384 60.825 61.300 -0.152 0.000 1.268 57 I CB 0.526 38.457 38.000 -0.115 0.000 1.387 57 I HN 0.453 nan 8.210 nan 0.000 0.478 58 L N 5.027 126.028 121.223 -0.371 0.000 2.416 58 L HA 0.262 4.598 4.340 -0.006 0.000 0.263 58 L C 1.377 178.060 176.870 -0.311 0.000 1.065 58 L CA -0.597 54.012 54.840 -0.385 0.000 0.798 58 L CB 0.600 42.256 42.059 -0.672 0.000 1.267 58 L HN 0.465 nan 8.230 nan 0.000 0.467 59 Q N -0.268 119.412 119.800 -0.201 0.000 2.170 59 Q HA -0.164 4.172 4.340 -0.006 0.000 0.203 59 Q C 0.954 176.895 176.000 -0.098 0.000 0.976 59 Q CA 1.267 57.002 55.803 -0.113 0.000 0.858 59 Q CB -0.073 28.634 28.738 -0.052 0.000 0.907 59 Q HN 0.447 nan 8.270 nan 0.000 0.433 60 D N -1.262 119.067 120.400 -0.118 0.000 2.378 60 D HA 0.047 4.683 4.640 -0.006 0.000 0.227 60 D C 1.021 177.324 176.300 0.005 0.000 1.012 60 D CA 1.013 55.021 54.000 0.014 0.000 0.905 60 D CB 0.292 41.227 40.800 0.226 0.000 0.895 60 D HN 0.428 nan 8.370 nan 0.000 0.532 61 G N 0.566 109.290 108.800 -0.127 0.000 2.213 61 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.236 61 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.236 61 G C 0.372 175.228 174.900 -0.072 0.000 0.991 61 G CA 0.244 45.297 45.100 -0.077 0.000 0.629 61 G HN 0.400 nan 8.290 nan 0.000 0.517 62 F N 0.669 120.564 119.950 -0.091 0.000 2.375 62 F HA 0.860 5.397 4.527 0.018 0.000 0.317 62 F C 0.704 176.340 175.800 -0.274 0.000 1.124 62 F CA -0.906 56.963 58.000 -0.218 0.000 1.050 62 F CB 0.805 39.694 39.000 -0.184 0.000 1.314 62 F HN 0.426 nan 8.300 nan 0.000 0.511 63 G N -0.412 108.245 108.800 -0.239 0.000 2.733 63 G HA2 0.649 4.605 3.960 -0.006 0.000 0.288 63 G HA3 0.649 4.605 3.960 -0.006 0.000 0.288 63 G C -2.360 172.358 174.900 -0.302 0.000 1.373 63 G CA -0.906 44.034 45.100 -0.267 0.000 0.895 63 G HN 0.531 nan 8.290 nan 0.000 0.479 64 F N -0.779 119.182 119.950 0.018 0.000 2.546 64 F HA 0.554 5.060 4.527 -0.035 0.000 0.320 64 F C -0.390 175.419 175.800 0.014 0.000 1.076 64 F CA -0.927 57.097 58.000 0.039 0.000 0.928 64 F CB 2.287 41.318 39.000 0.050 0.000 1.189 64 F HN 0.055 nan 8.300 nan 0.000 0.465 65 L N 4.749 126.130 121.223 0.263 0.000 2.261 65 L HA 0.385 4.721 4.340 -0.006 0.000 0.289 65 L C 0.096 177.052 176.870 0.142 0.000 1.059 65 L CA -0.497 54.436 54.840 0.155 0.000 0.816 65 L CB -0.087 42.046 42.059 0.123 0.000 1.191 65 L HN 0.402 nan 8.230 nan 0.000 0.431 66 R N 1.586 122.145 120.500 0.098 0.000 2.528 66 R HA 0.418 4.755 4.340 -0.006 0.000 0.271 66 R C -0.060 176.267 176.300 0.044 0.000 1.056 66 R CA -0.628 55.508 56.100 0.059 0.000 1.117 66 R CB 0.515 30.839 30.300 0.040 0.000 1.085 66 R HN 0.480 nan 8.270 nan 0.000 0.530 67 S N 0.871 116.589 115.700 0.031 0.000 2.516 67 S HA 0.332 4.798 4.470 -0.006 0.000 0.282 67 S C 0.303 174.913 174.600 0.017 0.000 1.286 67 S CA -0.486 57.727 58.200 0.023 0.000 1.066 67 S CB 0.962 64.171 63.200 0.015 0.000 0.884 67 S HN 0.673 nan 8.310 nan 0.000 0.491 75 G N 2.325 111.123 108.800 -0.002 0.000 2.529 75 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.219 75 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.219 75 G C -0.399 174.575 174.900 0.123 0.000 1.177 75 G CA 1.961 47.052 45.100 -0.013 0.000 0.773 75 G HN 0.594 nan 8.290 nan 0.000 0.573 76 P HA -0.025 nan 4.420 nan 0.000 0.221 76 P C 1.012 178.586 177.300 0.457 0.000 1.145 76 P CA 1.563 64.860 63.100 0.328 0.000 0.795 76 P CB 0.001 31.830 31.700 0.215 0.000 0.775 77 D N -2.705 117.900 120.400 0.342 0.000 2.440 77 D HA 0.025 4.661 4.640 -0.006 0.000 0.216 77 D C -0.410 176.031 176.300 0.235 0.000 1.150 77 D CA -0.246 53.968 54.000 0.356 0.000 0.832 77 D CB -0.186 40.769 40.800 0.258 0.000 0.992 77 D HN 0.005 nan 8.370 nan 0.000 0.502 78 D N 1.414 121.922 120.400 0.179 0.000 2.423 78 D HA 0.174 4.810 4.640 -0.006 0.000 0.238 78 D C 0.417 176.923 176.300 0.344 0.000 1.142 78 D CA 0.190 54.264 54.000 0.123 0.000 0.884 78 D CB 1.459 42.127 40.800 -0.220 0.000 1.199 78 D HN 0.252 nan 8.370 nan 0.000 0.438 79 I N 2.319 123.116 120.570 0.377 0.000 2.336 79 I HA 0.091 4.257 4.170 -0.006 0.000 0.292 79 I C -0.066 176.326 176.117 0.459 0.000 0.991 79 I CA -0.972 60.571 61.300 0.404 0.000 1.227 79 I CB 0.720 38.870 38.000 0.249 0.000 1.366 79 I HN 0.264 nan 8.210 nan 0.000 0.466 80 Y N 7.273 127.745 120.300 0.286 0.000 2.425 80 Y HA 0.355 4.910 4.550 0.008 0.000 0.331 80 Y C -0.501 175.383 175.900 -0.027 0.000 1.157 80 Y CA -0.036 58.035 58.100 -0.049 0.000 1.372 80 Y CB 0.741 39.168 38.460 -0.054 0.000 1.253 80 Y HN 0.250 nan 8.280 nan 0.000 0.536 81 V N 6.751 126.148 119.914 -0.862 0.000 2.483 81 V HA 0.278 4.394 4.120 -0.006 0.000 0.297 81 V C -0.402 175.240 176.094 -0.754 0.000 1.027 81 V CA -0.764 61.215 62.300 -0.535 0.000 0.855 81 V CB 1.405 33.082 31.823 -0.243 0.000 0.995 81 V HN 0.924 nan 8.190 nan 0.000 0.424 82 S N 5.192 120.634 115.700 -0.431 0.000 2.614 82 S HA 0.369 4.835 4.470 -0.006 0.000 0.265 82 S C -1.703 172.846 174.600 -0.085 0.000 1.303 82 S CA -0.936 57.132 58.200 -0.220 0.000 1.000 82 S CB 1.168 64.380 63.200 0.019 0.000 0.935 82 S HN 0.503 nan 8.310 nan 0.000 0.551 83 P HA -0.098 nan 4.420 nan 0.000 0.216 83 P C 1.469 178.773 177.300 0.005 0.000 1.150 83 P CA 1.588 64.696 63.100 0.014 0.000 0.843 83 P CB -0.221 31.508 31.700 0.048 0.000 0.787 84 S N -0.817 114.892 115.700 0.014 0.000 2.406 84 S HA -0.143 4.324 4.470 -0.006 0.000 0.228 84 S C 1.990 176.590 174.600 -0.000 0.000 1.020 84 S CA 0.817 59.015 58.200 -0.004 0.000 0.965 84 S CB -1.015 62.184 63.200 -0.002 0.000 0.798 84 S HN 0.239 nan 8.310 nan 0.000 0.488 85 Q N 0.573 120.416 119.800 0.071 0.000 2.046 85 Q HA 0.004 4.340 4.340 -0.006 0.000 0.200 85 Q C 2.053 178.171 176.000 0.197 0.000 0.975 85 Q CA 1.133 57.072 55.803 0.226 0.000 0.836 85 Q CB -0.299 28.566 28.738 0.212 0.000 0.896 85 Q HN 0.400 nan 8.270 nan 0.000 0.428 86 I N 0.516 121.130 120.570 0.074 0.000 2.208 86 I HA -0.275 3.892 4.170 -0.006 0.000 0.245 86 I C 2.256 178.394 176.117 0.035 0.000 1.097 86 I CA 1.621 62.951 61.300 0.049 0.000 1.363 86 I CB -0.786 37.208 38.000 -0.009 0.000 1.051 86 I HN 0.219 nan 8.210 nan 0.000 0.413 87 R N -0.158 120.338 120.500 -0.006 0.000 2.093 87 R HA -0.055 4.281 4.340 -0.006 0.000 0.224 87 R C 2.458 178.706 176.300 -0.087 0.000 1.101 87 R CA 0.552 56.630 56.100 -0.036 0.000 0.979 87 R CB -0.062 30.214 30.300 -0.040 0.000 0.877 87 R HN 0.185 nan 8.270 nan 0.000 0.441 88 R N -0.319 120.072 120.500 -0.181 0.000 2.115 88 R HA -0.083 4.254 4.340 -0.006 0.000 0.230 88 R C 0.637 176.656 176.300 -0.468 0.000 1.111 88 R CA 1.236 57.100 56.100 -0.394 0.000 0.976 88 R CB 0.127 30.021 30.300 -0.675 0.000 0.870 88 R HN 0.156 nan 8.270 nan 0.000 0.445 89 F N 0.303 120.248 119.950 -0.009 0.000 2.653 89 F HA 0.232 4.751 4.527 -0.013 0.000 0.304 89 F C 0.457 176.253 175.800 -0.007 0.000 1.092 89 F CA -0.540 57.457 58.000 -0.005 0.000 1.279 89 F CB -0.119 38.879 39.000 -0.004 0.000 1.044 89 F HN -0.007 nan 8.300 nan 0.000 0.564 90 N N 1.828 120.589 118.700 0.101 0.000 2.714 90 N HA -0.213 4.523 4.740 -0.006 0.000 0.253 90 N C -0.891 174.661 175.510 0.069 0.000 1.024 90 N CA 0.347 53.433 53.050 0.060 0.000 0.726 90 N CB -1.226 37.288 38.487 0.046 0.000 0.908 90 N HN 0.301 nan 8.380 nan 0.000 0.542 91 L N 0.320 121.588 121.223 0.075 0.000 2.357 91 L HA 0.530 4.866 4.340 -0.006 0.000 0.273 91 L C 1.088 177.970 176.870 0.019 0.000 1.080 91 L CA -0.480 54.390 54.840 0.049 0.000 0.803 91 L CB 1.255 43.343 42.059 0.050 0.000 1.174 91 L HN 0.066 nan 8.230 nan 0.000 0.443 92 R N 0.234 120.740 120.500 0.010 0.000 2.795 92 R HA 0.389 4.725 4.340 -0.006 0.000 0.275 92 R C -0.900 175.397 176.300 -0.005 0.000 0.981 92 R CA -0.958 55.141 56.100 -0.000 0.000 0.917 92 R CB 2.205 32.506 30.300 0.003 0.000 1.202 92 R HN 0.507 nan 8.270 nan 0.000 0.469 93 T N 1.171 115.718 114.554 -0.012 0.000 2.822 93 T HA 0.129 4.475 4.350 -0.006 0.000 0.288 93 T C 1.178 175.876 174.700 -0.003 0.000 0.991 93 T CA 1.891 63.985 62.100 -0.010 0.000 1.176 93 T CB 0.336 69.194 68.868 -0.016 0.000 0.951 93 T HN 0.906 nan 8.240 nan 0.000 0.526 94 G N 3.484 112.286 108.800 0.002 0.000 2.176 94 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.232 94 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.232 94 G C -0.132 174.772 174.900 0.007 0.000 0.986 94 G CA -0.343 44.760 45.100 0.005 0.000 0.643 94 G HN 0.679 nan 8.290 nan 0.000 0.522 95 D N 1.181 121.585 120.400 0.007 0.000 2.399 95 D HA 0.446 5.083 4.640 -0.006 0.000 0.241 95 D C 0.551 176.857 176.300 0.010 0.000 1.133 95 D CA 0.734 54.739 54.000 0.008 0.000 0.890 95 D CB 0.889 41.694 40.800 0.009 0.000 1.201 95 D HN 0.061 nan 8.370 nan 0.000 0.432 96 T N 2.601 117.160 114.554 0.008 0.000 2.728 96 T HA 0.423 4.769 4.350 -0.006 0.000 0.296 96 T C 0.422 175.127 174.700 0.008 0.000 0.940 96 T CA -0.381 61.725 62.100 0.010 0.000 1.013 96 T CB 0.218 69.091 68.868 0.007 0.000 0.912 96 T HN 0.128 nan 8.240 nan 0.000 0.484 97 I N 2.559 123.137 120.570 0.013 0.000 2.474 97 I HA 0.435 4.601 4.170 -0.006 0.000 0.294 97 I C 0.148 176.278 176.117 0.022 0.000 1.005 97 I CA -0.699 60.606 61.300 0.009 0.000 1.113 97 I CB 2.024 40.029 38.000 0.007 0.000 1.289 97 I HN 0.516 nan 8.210 nan 0.000 0.436 98 S N 2.843 118.556 115.700 0.021 0.000 2.566 98 S HA 0.939 5.406 4.470 -0.006 0.000 0.298 98 S C -0.106 174.544 174.600 0.082 0.000 1.083 98 S CA -0.696 57.537 58.200 0.055 0.000 0.978 98 S CB 2.377 65.598 63.200 0.034 0.000 1.073 98 S HN 0.965 nan 8.310 nan 0.000 0.491 99 G N 0.954 109.854 108.800 0.168 0.000 2.441 99 G HA2 0.432 4.389 3.960 -0.006 0.000 0.294 99 G HA3 0.432 4.389 3.960 -0.006 0.000 0.294 99 G C -2.023 172.988 174.900 0.185 0.000 1.393 99 G CA -0.940 44.259 45.100 0.166 0.000 0.796 99 G HN 0.520 nan 8.290 nan 0.000 0.494 100 K N 0.476 120.869 120.400 -0.012 0.000 2.339 100 K HA 0.437 4.754 4.320 -0.006 0.000 0.286 100 K C 0.381 176.905 176.600 -0.128 0.000 1.050 100 K CA -0.004 56.094 56.287 -0.316 0.000 0.956 100 K CB 0.904 33.221 32.500 -0.304 0.000 0.990 100 K HN 0.509 nan 8.250 nan 0.000 0.475 101 I N -0.166 120.338 120.570 -0.109 0.000 3.023 101 I HA 0.615 4.782 4.170 -0.006 0.000 0.312 101 I C -0.602 175.536 176.117 0.035 0.000 1.056 101 I CA -1.406 59.914 61.300 0.034 0.000 1.033 101 I CB 1.987 40.075 38.000 0.147 0.000 1.233 101 I HN 0.571 nan 8.210 nan 0.000 0.462 102 R N 1.715 122.260 120.500 0.075 0.000 2.725 102 R HA 0.667 5.003 4.340 -0.006 0.000 0.277 102 R C -3.115 173.087 176.300 -0.164 0.000 0.987 102 R CA -1.817 54.277 56.100 -0.010 0.000 0.901 102 R CB 1.658 31.921 30.300 -0.062 0.000 1.207 102 R HN 0.364 nan 8.270 nan 0.000 0.463 103 P HA 0.087 nan 4.420 nan 0.000 0.270 103 P C -2.378 174.519 177.300 -0.671 0.000 1.223 103 P CA -1.068 61.407 63.100 -1.042 0.000 0.785 103 P CB -0.128 31.222 31.700 -0.584 0.000 0.923 104 P HA 0.031 nan 4.420 nan 0.000 0.268 104 P C 0.249 177.379 177.300 -0.285 0.000 1.204 104 P CA 0.322 63.180 63.100 -0.403 0.000 0.768 104 P CB 0.459 31.927 31.700 -0.386 0.000 0.842 105 K N 2.381 122.662 120.400 -0.198 0.000 2.627 105 K HA 0.311 4.627 4.320 -0.006 0.000 0.269 105 K C -0.053 176.465 176.600 -0.137 0.000 1.029 105 K CA -0.695 55.501 56.287 -0.152 0.000 1.026 105 K CB 0.286 32.718 32.500 -0.114 0.000 1.350 105 K HN 0.316 nan 8.250 nan 0.000 0.506 106 E N -0.317 119.820 120.200 -0.105 0.000 2.366 106 E HA 0.121 4.468 4.350 -0.006 0.000 0.266 106 E C 0.403 176.949 176.600 -0.090 0.000 1.015 106 E CA 0.949 57.294 56.400 -0.091 0.000 0.906 106 E CB 0.347 30.005 29.700 -0.070 0.000 0.979 106 E HN 0.866 nan 8.360 nan 0.000 0.443 107 G N 3.344 112.090 108.800 -0.091 0.000 2.254 107 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.225 107 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.225 107 G C 0.102 174.937 174.900 -0.108 0.000 1.003 107 G CA -0.229 44.819 45.100 -0.087 0.000 0.622 107 G HN 0.530 nan 8.290 nan 0.000 0.507 108 E N -0.350 119.771 120.200 -0.132 0.000 2.250 108 E HA 0.721 5.067 4.350 -0.006 0.000 0.269 108 E C 0.819 177.312 176.600 -0.179 0.000 1.018 108 E CA -0.824 55.483 56.400 -0.155 0.000 0.873 108 E CB 1.247 30.843 29.700 -0.173 0.000 1.134 108 E HN 0.267 nan 8.360 nan 0.000 0.403 109 R N 0.408 120.792 120.500 -0.192 0.000 2.469 109 R HA 0.171 4.508 4.340 -0.006 0.000 0.250 109 R C -0.388 175.528 176.300 -0.641 0.000 0.909 109 R CA 0.049 55.911 56.100 -0.397 0.000 1.050 109 R CB 0.659 30.734 30.300 -0.375 0.000 1.256 109 R HN 0.444 nan 8.270 nan 0.000 0.550 110 Y N -0.841 119.430 120.300 -0.048 0.000 2.499 110 Y HA 0.330 4.885 4.550 0.009 0.000 0.347 110 Y C 0.013 175.915 175.900 0.003 0.000 0.987 110 Y CA -1.495 56.648 58.100 0.072 0.000 1.044 110 Y CB 0.938 39.566 38.460 0.280 0.000 1.245 110 Y HN -0.240 nan 8.280 nan 0.000 0.461 111 F N 1.712 121.703 119.950 0.068 0.000 2.626 111 F HA 0.317 4.839 4.527 -0.009 0.000 0.354 111 F C 0.587 176.483 175.800 0.159 0.000 1.168 111 F CA 0.583 58.602 58.000 0.033 0.000 1.368 111 F CB 0.332 39.331 39.000 -0.001 0.000 1.092 111 F HN 0.484 nan 8.300 nan 0.000 0.612 112 A N 3.372 126.329 122.820 0.228 0.000 2.449 112 A HA 0.608 4.925 4.320 -0.006 0.000 0.302 112 A C -1.439 176.241 177.584 0.160 0.000 1.048 112 A CA -0.869 51.309 52.037 0.236 0.000 0.708 112 A CB 1.188 20.305 19.000 0.196 0.000 1.274 112 A HN 0.677 nan 8.150 nan 0.000 0.410 113 L N 2.008 123.309 121.223 0.131 0.000 2.455 113 L HA 0.218 4.554 4.340 -0.006 0.000 0.272 113 L C 0.621 177.516 176.870 0.041 0.000 1.174 113 L CA 0.227 55.106 54.840 0.066 0.000 0.869 113 L CB 0.645 42.719 42.059 0.026 0.000 1.130 113 L HN 0.793 nan 8.230 nan 0.000 0.474 114 L N 4.185 125.414 121.223 0.011 0.000 2.347 114 L HA 0.341 4.677 4.340 -0.006 0.000 0.196 114 L C 0.229 177.089 176.870 -0.016 0.000 1.072 114 L CA 1.053 55.891 54.840 -0.002 0.000 0.817 114 L CB -0.030 42.010 42.059 -0.032 0.000 1.029 114 L HN 0.612 nan 8.230 nan 0.000 0.478 115 K N -0.829 119.541 120.400 -0.049 0.000 2.482 115 K HA 0.479 4.795 4.320 -0.006 0.000 0.251 115 K C -1.281 175.241 176.600 -0.130 0.000 0.936 115 K CA -0.721 55.512 56.287 -0.089 0.000 0.791 115 K CB 2.971 35.440 32.500 -0.053 0.000 1.213 115 K HN -0.263 nan 8.250 nan 0.000 0.428 116 V N 2.663 122.399 119.914 -0.297 0.000 2.834 116 V HA 0.140 4.256 4.120 -0.006 0.000 0.301 116 V C 0.664 176.651 176.094 -0.179 0.000 1.066 116 V CA -0.079 62.058 62.300 -0.271 0.000 1.052 116 V CB 1.008 32.554 31.823 -0.462 0.000 1.021 116 V HN 1.035 nan 8.190 nan 0.000 0.480 117 N N 2.241 120.890 118.700 -0.084 0.000 2.688 117 N HA -0.141 4.595 4.740 -0.006 0.000 0.261 117 N C -0.486 175.033 175.510 0.014 0.000 1.116 117 N CA 0.300 53.325 53.050 -0.042 0.000 0.689 117 N CB -0.153 38.293 38.487 -0.069 0.000 0.882 117 N HN 0.809 nan 8.380 nan 0.000 0.554 118 E N 0.000 120.248 120.200 0.080 0.000 2.725 118 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 118 E CA 0.000 56.485 56.400 0.142 0.000 0.976 118 E CB 0.000 29.953 29.700 0.422 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440