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 1j05_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVEPGASVKL ScTASGFNIK DTYMHWVKQR PEQGLEWIGR DATA SEQUENCE IPANGNSKYV PKFQGKATIT ADTSSNTAYL QLTSEDTAVY YcAPFGYYVS DATA SEQUENCE AYWGQGTSVT VSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 1.946 121.808 119.914 -0.086 0.000 2.479 2 V HA 0.175 4.295 4.120 -0.000 0.000 0.281 2 V C -0.110 175.966 176.094 -0.029 0.000 1.031 2 V CA 0.312 62.525 62.300 -0.145 0.000 1.038 2 V CB 0.393 31.767 31.823 -0.749 0.000 0.981 2 V HN 0.489 nan 8.190 nan 0.000 0.478 3 Q N 4.787 124.637 119.800 0.082 0.000 2.389 3 Q HA 0.580 4.920 4.340 -0.000 0.000 0.277 3 Q C -1.746 174.325 176.000 0.119 0.000 1.082 3 Q CA -0.969 54.888 55.803 0.091 0.000 0.810 3 Q CB 3.031 31.801 28.738 0.052 0.000 1.374 3 Q HN 0.399 nan 8.270 nan 0.000 0.422 4 L N 2.531 123.821 121.223 0.112 0.000 2.372 4 L HA 0.376 4.715 4.340 -0.000 0.000 0.273 4 L C -0.621 176.289 176.870 0.067 0.000 0.989 4 L CA -0.474 54.417 54.840 0.084 0.000 0.841 4 L CB 1.446 43.558 42.059 0.088 0.000 1.225 4 L HN 0.632 nan 8.230 nan 0.000 0.414 5 Q N 2.931 122.752 119.800 0.035 0.000 2.347 5 Q HA 0.420 4.760 4.340 -0.000 0.000 0.262 5 Q C -0.802 175.225 176.000 0.045 0.000 0.980 5 Q CA -0.135 55.695 55.803 0.044 0.000 0.867 5 Q CB 1.355 30.110 28.738 0.028 0.000 1.242 5 Q HN 0.535 nan 8.270 nan 0.000 0.453 6 Q N 1.236 121.081 119.800 0.075 0.000 2.221 6 Q HA 0.509 4.849 4.340 -0.000 0.000 0.242 6 Q C -0.167 175.888 176.000 0.092 0.000 0.940 6 Q CA -0.664 55.199 55.803 0.100 0.000 0.896 6 Q CB 1.390 30.212 28.738 0.140 0.000 1.226 6 Q HN 0.855 nan 8.270 nan 0.000 0.463 7 S N -0.076 115.688 115.700 0.106 0.000 2.608 7 S HA 0.426 4.896 4.470 -0.000 0.000 0.261 7 S C 0.444 175.091 174.600 0.079 0.000 1.314 7 S CA -0.560 57.692 58.200 0.087 0.000 0.992 7 S CB 0.668 63.924 63.200 0.094 0.000 0.935 7 S HN 0.693 nan 8.310 nan 0.000 0.564 8 G N -0.462 108.375 108.800 0.062 0.000 2.580 8 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 8 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 8 G C 0.134 175.064 174.900 0.050 0.000 1.212 8 G CA -0.660 44.472 45.100 0.053 0.000 0.939 8 G HN 1.196 nan 8.290 nan 0.000 0.513 9 A N -0.196 122.651 122.820 0.045 0.000 2.520 9 A HA 0.424 4.744 4.320 -0.000 0.000 0.235 9 A C 0.354 177.960 177.584 0.036 0.000 1.065 9 A CA 0.316 52.379 52.037 0.043 0.000 0.764 9 A CB 0.134 19.157 19.000 0.037 0.000 1.002 9 A HN 0.585 nan 8.150 nan 0.000 0.502 10 E N 0.422 120.644 120.200 0.037 0.000 2.222 10 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 10 E C -1.746 174.870 176.600 0.028 0.000 0.884 10 E CA -0.844 55.571 56.400 0.026 0.000 0.764 10 E CB 2.087 31.797 29.700 0.016 0.000 1.169 10 E HN 0.363 nan 8.360 nan 0.000 0.413 11 L N 3.797 125.032 121.223 0.020 0.000 2.388 11 L HA 0.337 4.676 4.340 -0.000 0.000 0.267 11 L C -0.909 175.969 176.870 0.013 0.000 0.995 11 L CA -0.860 53.991 54.840 0.019 0.000 0.864 11 L CB 1.061 43.130 42.059 0.018 0.000 1.216 11 L HN 0.425 nan 8.230 nan 0.000 0.430 12 V N 1.039 120.960 119.914 0.012 0.000 3.141 12 V HA 0.716 4.835 4.120 -0.000 0.000 0.312 12 V C -0.289 175.809 176.094 0.007 0.000 1.157 12 V CA -0.855 61.448 62.300 0.005 0.000 1.041 12 V CB 2.154 33.976 31.823 -0.002 0.000 1.071 12 V HN 0.642 nan 8.190 nan 0.000 0.441 13 E N 1.105 121.306 120.200 0.002 0.000 2.232 13 E HA 0.497 4.847 4.350 -0.000 0.000 0.265 13 E C -2.656 173.946 176.600 0.002 0.000 1.001 13 E CA -2.240 54.163 56.400 0.004 0.000 0.870 13 E CB 1.638 31.339 29.700 0.001 0.000 1.175 13 E HN 0.603 nan 8.360 nan 0.000 0.407 14 P HA -0.107 nan 4.420 nan 0.000 0.263 14 P C 0.446 177.745 177.300 -0.002 0.000 1.168 14 P CA 1.358 64.460 63.100 0.003 0.000 0.759 14 P CB 0.260 31.962 31.700 0.004 0.000 0.782 15 G N 1.274 110.071 108.800 -0.005 0.000 2.225 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 15 G C 0.542 175.433 174.900 -0.015 0.000 0.988 15 G CA 0.159 45.253 45.100 -0.010 0.000 0.625 15 G HN 0.855 nan 8.290 nan 0.000 0.527 16 A N -0.106 122.705 122.820 -0.015 0.000 2.250 16 A HA 0.887 5.207 4.320 -0.000 0.000 0.283 16 A C 0.861 178.426 177.584 -0.031 0.000 1.206 16 A CA 1.029 53.053 52.037 -0.021 0.000 0.840 16 A CB 0.634 19.623 19.000 -0.018 0.000 1.220 16 A HN 2.026 nan 8.150 nan 0.000 0.505 17 S N -1.706 113.970 115.700 -0.040 0.000 2.599 17 S HA 0.757 5.227 4.470 -0.000 0.000 0.294 17 S C -0.588 173.973 174.600 -0.064 0.000 1.094 17 S CA 0.047 58.212 58.200 -0.058 0.000 0.931 17 S CB 1.145 64.307 63.200 -0.063 0.000 1.093 17 S HN 2.122 nan 8.310 nan 0.000 0.488 18 V N -1.246 118.613 119.914 -0.092 0.000 3.007 18 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 18 V C -1.093 174.924 176.094 -0.127 0.000 1.120 18 V CA -0.905 61.338 62.300 -0.096 0.000 0.980 18 V CB 1.735 33.498 31.823 -0.101 0.000 1.033 18 V HN 1.175 nan 8.190 nan 0.000 0.429 19 K N 3.736 124.079 120.400 -0.096 0.000 2.535 19 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 19 K C -1.474 175.107 176.600 -0.032 0.000 0.953 19 K CA -0.698 55.534 56.287 -0.091 0.000 0.863 19 K CB 1.504 33.956 32.500 -0.079 0.000 1.111 19 K HN 0.886 nan 8.250 nan 0.000 0.431 20 L N 2.883 124.053 121.223 -0.088 0.000 2.325 20 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 20 L C 0.254 177.212 176.870 0.148 0.000 1.054 20 L CA -0.797 54.038 54.840 -0.008 0.000 0.804 20 L CB 1.659 43.639 42.059 -0.132 0.000 1.200 20 L HN 0.688 nan 8.230 nan 0.000 0.436 21 S N 0.664 116.486 115.700 0.203 0.000 2.568 21 S HA 0.614 5.083 4.470 -0.000 0.000 0.302 21 S C -0.768 173.918 174.600 0.143 0.000 1.082 21 S CA -0.802 57.458 58.200 0.098 0.000 1.009 21 S CB 1.993 65.221 63.200 0.047 0.000 1.069 21 S HN 0.744 nan 8.310 nan 0.000 0.500 22 c N 2.943 121.546 118.600 0.006 0.000 2.660 22 c HA 0.662 5.232 4.570 -0.000 0.000 0.336 22 c C -0.344 173.679 174.090 -0.111 0.000 1.058 22 c CA -0.088 56.224 56.329 -0.029 0.000 1.368 22 c CB -0.470 41.951 42.510 -0.149 0.000 1.884 22 c HN 0.949 nan 8.230 nan 0.000 0.454 23 T N 4.979 119.485 114.554 -0.081 0.000 2.767 23 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 23 T C 0.308 174.947 174.700 -0.102 0.000 0.963 23 T CA 0.006 62.044 62.100 -0.104 0.000 1.019 23 T CB 1.263 70.089 68.868 -0.070 0.000 0.923 23 T HN 1.012 nan 8.240 nan 0.000 0.468 24 A N 3.133 125.845 122.820 -0.179 0.000 2.303 24 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 24 A C 0.050 177.439 177.584 -0.326 0.000 1.149 24 A CA -0.566 51.307 52.037 -0.274 0.000 0.822 24 A CB 0.776 19.417 19.000 -0.599 0.000 1.131 24 A HN 0.728 nan 8.150 nan 0.000 0.493 25 S N -0.811 114.741 115.700 -0.247 0.000 2.564 25 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 25 S C 0.631 175.170 174.600 -0.102 0.000 1.124 25 S CA 0.185 58.267 58.200 -0.198 0.000 0.869 25 S CB 1.813 64.958 63.200 -0.091 0.000 1.105 25 S HN 2.324 nan 8.310 nan 0.000 0.472 26 G N 0.701 109.457 108.800 -0.074 0.000 2.194 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.236 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.236 26 G C -0.216 174.780 174.900 0.161 0.000 0.987 26 G CA 0.516 45.645 45.100 0.048 0.000 0.635 26 G HN 1.466 nan 8.290 nan 0.000 0.520 27 F N -1.478 118.421 119.950 -0.085 0.000 2.770 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 27 F C -1.172 174.597 175.800 -0.053 0.000 1.154 27 F CA -1.805 56.153 58.000 -0.070 0.000 0.923 27 F CB 0.568 39.519 39.000 -0.081 0.000 1.301 27 F HN 0.012 nan 8.300 nan 0.000 0.449 28 N N 2.440 121.128 118.700 -0.020 0.000 2.419 28 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 28 N C 1.067 176.570 175.510 -0.012 0.000 1.031 28 N CA -0.390 52.596 53.050 -0.106 0.000 0.951 28 N CB 1.196 39.672 38.487 -0.018 0.000 1.101 28 N HN 0.898 nan 8.380 nan 0.000 0.488 29 I N 1.254 121.726 120.570 -0.164 0.000 2.700 29 I HA -0.157 4.013 4.170 -0.000 0.000 0.261 29 I C 1.284 177.450 176.117 0.081 0.000 1.219 29 I CA 1.068 62.394 61.300 0.044 0.000 1.463 29 I CB -0.054 37.926 38.000 -0.034 0.000 1.092 29 I HN 0.312 nan 8.210 nan 0.000 0.452 30 K N 1.005 121.425 120.400 0.033 0.000 2.360 30 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 30 K C 0.859 177.478 176.600 0.032 0.000 1.046 30 K CA 1.106 57.405 56.287 0.019 0.000 0.945 30 K CB -0.179 32.325 32.500 0.007 0.000 0.750 30 K HN 0.405 nan 8.250 nan 0.000 0.464 31 D N 0.761 121.225 120.400 0.107 0.000 2.340 31 D HA -0.023 4.617 4.640 -0.000 0.000 0.220 31 D C 0.040 176.398 176.300 0.097 0.000 1.039 31 D CA 0.669 54.754 54.000 0.142 0.000 0.866 31 D CB 0.452 41.396 40.800 0.240 0.000 0.913 31 D HN 0.242 nan 8.370 nan 0.000 0.523 32 T N -2.290 112.301 114.554 0.062 0.000 3.032 32 T HA 0.325 4.675 4.350 -0.000 0.000 0.312 32 T C -0.381 174.310 174.700 -0.014 0.000 1.078 32 T CA -0.906 61.223 62.100 0.048 0.000 1.028 32 T CB 0.882 69.845 68.868 0.159 0.000 1.091 32 T HN -0.183 nan 8.240 nan 0.000 0.457 33 Y N 2.886 123.276 120.300 0.149 0.000 2.717 33 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 33 Y C 1.083 177.056 175.900 0.121 0.000 1.217 33 Y CA -0.543 57.612 58.100 0.092 0.000 1.506 33 Y CB 0.315 38.826 38.460 0.085 0.000 1.268 33 Y HN 0.410 nan 8.280 nan 0.000 0.561 34 M N 4.570 124.264 119.600 0.156 0.000 2.061 34 M HA 0.224 4.703 4.480 -0.000 0.000 0.346 34 M C -0.865 175.406 176.300 -0.048 0.000 1.112 34 M CA -0.575 54.761 55.300 0.060 0.000 1.021 34 M CB 0.313 32.931 32.600 0.029 0.000 1.530 34 M HN 0.686 nan 8.290 nan 0.000 0.437 35 H N 1.234 120.276 119.070 -0.047 0.000 2.483 35 H HA 0.507 5.063 4.556 -0.000 0.000 0.338 35 H C -1.287 173.913 175.328 -0.213 0.000 1.152 35 H CA 0.358 56.421 56.048 0.025 0.000 1.264 35 H CB 1.196 31.063 29.762 0.175 0.000 1.510 35 H HN 0.572 nan 8.280 nan 0.000 0.530 36 W N 1.546 122.879 121.300 0.056 0.000 2.785 36 W HA 0.586 5.245 4.660 -0.001 0.000 0.333 36 W C -1.199 175.346 176.519 0.042 0.000 1.062 36 W CA -0.595 56.774 57.345 0.041 0.000 1.233 36 W CB 1.539 30.982 29.460 -0.029 0.000 1.413 36 W HN 0.232 nan 8.180 nan 0.000 0.489 37 V N 3.092 123.262 119.914 0.427 0.000 2.656 37 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 37 V C -0.447 175.856 176.094 0.349 0.000 1.051 37 V CA -1.503 61.033 62.300 0.393 0.000 0.893 37 V CB 1.814 33.953 31.823 0.528 0.000 0.999 37 V HN 0.424 nan 8.190 nan 0.000 0.426 38 K N 3.321 123.824 120.400 0.171 0.000 2.164 38 K HA 0.633 4.953 4.320 -0.000 0.000 0.258 38 K C -0.791 175.814 176.600 0.010 0.000 0.951 38 K CA -0.557 55.682 56.287 -0.080 0.000 0.844 38 K CB 1.492 33.944 32.500 -0.079 0.000 1.099 38 K HN 0.752 nan 8.250 nan 0.000 0.435 39 Q N 4.221 123.957 119.800 -0.107 0.000 2.337 39 Q HA 0.235 4.575 4.340 -0.000 0.000 0.260 39 Q C -1.149 174.814 176.000 -0.061 0.000 0.982 39 Q CA -0.678 55.128 55.803 0.005 0.000 0.734 39 Q CB 1.150 29.966 28.738 0.129 0.000 1.272 39 Q HN 0.576 nan 8.270 nan 0.000 0.461 40 R N 2.929 123.416 120.500 -0.022 0.000 2.679 40 R HA 0.259 4.599 4.340 -0.000 0.000 0.269 40 R C -2.240 174.060 176.300 0.000 0.000 1.076 40 R CA -1.542 54.548 56.100 -0.016 0.000 1.160 40 R CB -0.036 30.274 30.300 0.017 0.000 1.054 40 R HN 0.431 nan 8.270 nan 0.000 0.507 41 P HA -0.152 nan 4.420 nan 0.000 0.262 41 P C -0.360 176.949 177.300 0.014 0.000 1.182 41 P CA 0.872 63.978 63.100 0.010 0.000 0.761 41 P CB 0.364 32.071 31.700 0.012 0.000 0.795 42 E N -0.470 119.738 120.200 0.014 0.000 3.801 42 E HA -0.261 4.089 4.350 -0.000 0.000 0.319 42 E C -0.056 176.553 176.600 0.016 0.000 0.784 42 E CA 1.008 57.415 56.400 0.013 0.000 1.183 42 E CB -0.586 29.121 29.700 0.012 0.000 1.601 42 E HN 0.634 nan 8.360 nan 0.000 0.441 43 Q N -1.212 118.600 119.800 0.021 0.000 2.814 43 Q HA 0.635 4.974 4.340 -0.000 0.000 0.283 43 Q C 0.404 176.424 176.000 0.033 0.000 1.071 43 Q CA -0.194 55.626 55.803 0.028 0.000 0.849 43 Q CB 1.639 30.398 28.738 0.034 0.000 1.437 43 Q HN 0.095 nan 8.270 nan 0.000 0.492 44 G N -0.121 108.704 108.800 0.043 0.000 2.525 44 G HA2 0.517 4.477 3.960 -0.000 0.000 0.287 44 G HA3 0.517 4.477 3.960 -0.000 0.000 0.287 44 G C -0.762 174.186 174.900 0.080 0.000 1.350 44 G CA -0.636 44.493 45.100 0.049 0.000 1.039 44 G HN 0.349 nan 8.290 nan 0.000 0.513 45 L N -0.160 121.119 121.223 0.092 0.000 2.312 45 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 45 L C 0.092 177.078 176.870 0.192 0.000 1.070 45 L CA -0.322 54.607 54.840 0.148 0.000 0.805 45 L CB 1.592 43.730 42.059 0.131 0.000 1.174 45 L HN 0.560 nan 8.230 nan 0.000 0.434 46 E N 2.103 122.447 120.200 0.239 0.000 2.246 46 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 46 E C -1.611 175.201 176.600 0.355 0.000 0.880 46 E CA -0.795 55.781 56.400 0.293 0.000 0.762 46 E CB 1.400 31.279 29.700 0.298 0.000 1.180 46 E HN 0.453 nan 8.360 nan 0.000 0.416 47 W N 6.351 127.774 121.300 0.204 0.000 2.303 47 W HA 0.214 4.874 4.660 -0.000 0.000 0.318 47 W C -0.030 176.593 176.519 0.173 0.000 1.362 47 W CA -0.012 57.450 57.345 0.196 0.000 1.234 47 W CB 0.477 30.049 29.460 0.187 0.000 1.248 47 W HN 0.684 nan 8.180 nan 0.000 0.546 48 I N 4.380 124.663 120.570 -0.478 0.000 2.628 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.255 48 I C 1.483 177.090 176.117 -0.851 0.000 1.119 48 I CA 1.072 61.973 61.300 -0.664 0.000 1.448 48 I CB -0.412 37.171 38.000 -0.696 0.000 1.133 48 I HN 0.605 nan 8.210 nan 0.000 0.438 49 G N 0.636 108.595 108.800 -1.402 0.000 2.345 49 G HA2 0.407 4.366 3.960 -0.000 0.000 0.285 49 G HA3 0.407 4.366 3.960 -0.000 0.000 0.285 49 G C -1.632 172.868 174.900 -0.667 0.000 1.297 49 G CA -0.733 43.528 45.100 -1.399 0.000 0.875 49 G HN 0.266 nan 8.290 nan 0.000 0.506 50 R N -1.375 118.877 120.500 -0.412 0.000 2.734 50 R HA 0.871 5.211 4.340 -0.000 0.000 0.271 50 R C -0.698 175.503 176.300 -0.165 0.000 1.021 50 R CA -0.657 55.289 56.100 -0.257 0.000 0.893 50 R CB 1.160 31.147 30.300 -0.522 0.000 1.244 50 R HN 1.093 nan 8.270 nan 0.000 0.464 51 I N -0.861 119.695 120.570 -0.023 0.000 4.371 51 I HA 0.673 4.842 4.170 -0.000 0.000 0.216 51 I C -2.098 174.109 176.117 0.149 0.000 0.978 51 I CA -2.088 59.240 61.300 0.047 0.000 1.572 51 I CB 2.792 40.841 38.000 0.082 0.000 1.275 51 I HN 0.641 nan 8.210 nan 0.000 0.399 52 P HA 0.337 nan 4.420 nan 0.000 0.507 52 P C 0.043 177.355 177.300 0.019 0.000 1.183 52 P CA 0.326 63.447 63.100 0.036 0.000 2.191 52 P CB 1.024 32.744 31.700 0.033 0.000 1.307 53 A N 1.582 124.400 122.820 -0.004 0.000 2.015 53 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 53 A C 1.482 179.072 177.584 0.010 0.000 1.163 53 A CA 2.305 54.339 52.037 -0.004 0.000 0.646 53 A CB -0.977 18.008 19.000 -0.025 0.000 0.806 53 A HN 0.343 nan 8.150 nan 0.000 0.448 54 N N -4.391 114.322 118.700 0.021 0.000 2.082 54 N HA 0.271 5.011 4.740 -0.000 0.000 0.228 54 N C 0.782 176.316 175.510 0.040 0.000 1.341 54 N CA 1.000 54.067 53.050 0.029 0.000 0.873 54 N CB -0.149 38.357 38.487 0.031 0.000 1.137 54 N HN 0.744 nan 8.380 nan 0.000 0.505 55 G N 0.259 109.088 108.800 0.048 0.000 2.159 55 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.256 55 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.256 55 G C -0.740 174.195 174.900 0.059 0.000 0.977 55 G CA -0.022 45.112 45.100 0.058 0.000 0.652 55 G HN 0.527 nan 8.290 nan 0.000 0.531 56 N N 1.174 119.911 118.700 0.061 0.000 2.452 56 N HA 0.443 5.183 4.740 -0.000 0.000 0.266 56 N C -0.022 175.506 175.510 0.029 0.000 1.175 56 N CA 0.289 53.373 53.050 0.056 0.000 0.945 56 N CB 0.680 39.209 38.487 0.070 0.000 1.063 56 N HN 0.217 nan 8.380 nan 0.000 0.472 57 S N 1.731 117.415 115.700 -0.027 0.000 2.638 57 S HA 0.446 4.916 4.470 -0.000 0.000 0.298 57 S C -0.279 174.154 174.600 -0.278 0.000 1.111 57 S CA -0.816 57.261 58.200 -0.204 0.000 1.027 57 S CB 1.609 64.591 63.200 -0.364 0.000 1.064 57 S HN 0.400 nan 8.310 nan 0.000 0.525 58 K N 1.065 121.210 120.400 -0.424 0.000 2.371 58 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 58 K C -1.836 174.419 176.600 -0.575 0.000 0.934 58 K CA -0.540 55.568 56.287 -0.299 0.000 0.798 58 K CB 1.683 34.176 32.500 -0.012 0.000 1.204 58 K HN 0.542 nan 8.250 nan 0.000 0.427 59 Y N 0.017 120.314 120.300 -0.005 0.000 2.406 59 Y HA 0.230 4.780 4.550 -0.000 0.000 0.340 59 Y C 0.137 176.071 175.900 0.057 0.000 0.975 59 Y CA -1.149 56.925 58.100 -0.043 0.000 1.056 59 Y CB 1.512 39.979 38.460 0.010 0.000 1.210 59 Y HN 0.179 nan 8.280 nan 0.000 0.448 60 V N 5.423 125.472 119.914 0.225 0.000 2.788 60 V HA -0.054 4.066 4.120 -0.000 0.000 0.307 60 V C -1.501 174.747 176.094 0.256 0.000 1.069 60 V CA -0.650 61.836 62.300 0.310 0.000 1.173 60 V CB 1.090 33.157 31.823 0.406 0.000 0.925 60 V HN 0.701 nan 8.190 nan 0.000 0.492 61 P HA -0.206 nan 4.420 nan 0.000 0.216 61 P C 1.438 178.755 177.300 0.029 0.000 1.154 61 P CA 1.531 64.689 63.100 0.097 0.000 0.865 61 P CB 0.061 31.803 31.700 0.071 0.000 0.789 62 K N -1.787 118.590 120.400 -0.039 0.000 2.442 62 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 62 K C 0.987 177.350 176.600 -0.395 0.000 1.042 62 K CA 1.402 57.547 56.287 -0.236 0.000 0.958 62 K CB -0.879 31.417 32.500 -0.340 0.000 0.766 62 K HN 0.084 nan 8.250 nan 0.000 0.474 63 F N 1.578 121.546 119.950 0.029 0.000 2.695 63 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 63 F C 0.179 175.926 175.800 -0.088 0.000 1.091 63 F CA -0.527 57.470 58.000 -0.004 0.000 1.300 63 F CB 0.120 39.139 39.000 0.032 0.000 1.071 63 F HN -0.062 nan 8.300 nan 0.000 0.578 64 Q N 0.062 119.883 119.800 0.035 0.000 2.311 64 Q HA 0.369 4.709 4.340 -0.000 0.000 0.272 64 Q C 1.334 177.264 176.000 -0.117 0.000 1.012 64 Q CA 0.960 56.702 55.803 -0.102 0.000 0.891 64 Q CB 0.659 29.375 28.738 -0.036 0.000 1.201 64 Q HN 0.502 nan 8.270 nan 0.000 0.391 65 G N 2.367 111.053 108.800 -0.190 0.000 2.284 65 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.247 65 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.247 65 G C 0.974 175.809 174.900 -0.108 0.000 1.012 65 G CA 0.664 45.683 45.100 -0.134 0.000 0.618 65 G HN 0.566 nan 8.290 nan 0.000 0.521 66 K N 1.228 121.580 120.400 -0.080 0.000 2.078 66 K HA 0.659 4.979 4.320 -0.000 0.000 0.203 66 K C 1.354 177.919 176.600 -0.058 0.000 1.043 66 K CA 1.674 57.945 56.287 -0.027 0.000 0.960 66 K CB -0.268 32.275 32.500 0.071 0.000 0.761 66 K HN 1.090 nan 8.250 nan 0.000 0.448 67 A N 0.301 123.076 122.820 -0.075 0.000 2.305 67 A HA 0.609 4.929 4.320 -0.000 0.000 0.322 67 A C -1.010 176.430 177.584 -0.238 0.000 1.187 67 A CA -0.491 51.467 52.037 -0.133 0.000 0.825 67 A CB 1.053 20.016 19.000 -0.062 0.000 1.164 67 A HN 0.254 nan 8.150 nan 0.000 0.498 68 T N 2.833 117.298 114.554 -0.149 0.000 2.881 68 T HA 0.514 4.863 4.350 -0.000 0.000 0.291 68 T C -0.522 174.199 174.700 0.035 0.000 0.990 68 T CA 0.031 62.099 62.100 -0.053 0.000 0.976 68 T CB 0.552 69.371 68.868 -0.083 0.000 0.970 68 T HN 0.462 nan 8.240 nan 0.000 0.438 69 I N 3.674 124.382 120.570 0.230 0.000 2.377 69 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 69 I C 0.689 176.896 176.117 0.151 0.000 0.987 69 I CA -0.528 60.837 61.300 0.109 0.000 1.185 69 I CB 1.792 39.849 38.000 0.094 0.000 1.341 69 I HN 0.711 nan 8.210 nan 0.000 0.455 70 T N 2.304 116.967 114.554 0.182 0.000 2.838 70 T HA 0.936 5.285 4.350 -0.000 0.000 0.292 70 T C -0.787 174.087 174.700 0.291 0.000 1.113 70 T CA -0.940 61.276 62.100 0.194 0.000 1.008 70 T CB 2.237 71.185 68.868 0.133 0.000 1.259 70 T HN 0.737 nan 8.240 nan 0.000 0.520 71 A N 0.356 123.324 122.820 0.246 0.000 2.572 71 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 71 A C -1.876 175.839 177.584 0.219 0.000 1.072 71 A CA -0.685 51.497 52.037 0.242 0.000 0.691 71 A CB 1.948 21.032 19.000 0.139 0.000 1.291 71 A HN 0.875 nan 8.150 nan 0.000 0.404 72 D N 1.199 121.731 120.400 0.221 0.000 2.440 72 D HA 0.358 4.998 4.640 -0.000 0.000 0.252 72 D C 1.202 177.550 176.300 0.080 0.000 1.180 72 D CA 0.397 54.495 54.000 0.163 0.000 0.894 72 D CB 1.341 42.287 40.800 0.244 0.000 1.111 72 D HN 0.525 nan 8.370 nan 0.000 0.544 73 T N -0.047 114.535 114.554 0.047 0.000 2.951 73 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 73 T C 1.792 176.491 174.700 -0.001 0.000 1.073 73 T CA 1.279 63.385 62.100 0.010 0.000 1.134 73 T CB -0.245 68.626 68.868 0.006 0.000 0.884 73 T HN 0.270 nan 8.240 nan 0.000 0.479 74 S N 2.353 118.061 115.700 0.014 0.000 2.419 74 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 74 S C 2.007 176.607 174.600 -0.001 0.000 1.016 74 S CA 0.943 59.145 58.200 0.004 0.000 0.974 74 S CB -0.725 62.481 63.200 0.011 0.000 0.786 74 S HN 0.742 nan 8.310 nan 0.000 0.492 75 S N 0.357 116.065 115.700 0.012 0.000 2.568 75 S HA 0.303 4.772 4.470 -0.000 0.000 0.232 75 S C 0.367 174.940 174.600 -0.044 0.000 0.975 75 S CA -0.161 58.038 58.200 -0.002 0.000 0.949 75 S CB -0.672 62.551 63.200 0.039 0.000 0.829 75 S HN 0.373 nan 8.310 nan 0.000 0.479 76 N N 1.060 119.722 118.700 -0.064 0.000 2.727 76 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 76 N C -1.113 174.314 175.510 -0.139 0.000 1.048 76 N CA 1.226 54.200 53.050 -0.126 0.000 0.714 76 N CB -1.619 36.752 38.487 -0.192 0.000 0.959 76 N HN 0.601 nan 8.380 nan 0.000 0.544 77 T N -0.328 114.162 114.554 -0.107 0.000 2.861 77 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 77 T C -0.127 174.425 174.700 -0.245 0.000 1.003 77 T CA -0.013 61.958 62.100 -0.214 0.000 0.977 77 T CB 1.822 70.522 68.868 -0.280 0.000 0.996 77 T HN 0.360 nan 8.240 nan 0.000 0.448 78 A N 2.539 125.212 122.820 -0.245 0.000 2.320 78 A HA 0.874 5.194 4.320 -0.000 0.000 0.334 78 A C -1.604 175.919 177.584 -0.102 0.000 1.147 78 A CA -0.624 51.385 52.037 -0.048 0.000 0.820 78 A CB 0.715 19.790 19.000 0.126 0.000 1.218 78 A HN 0.813 nan 8.150 nan 0.000 0.482 79 Y N -0.137 120.361 120.300 0.330 0.000 2.512 79 Y HA 0.604 5.154 4.550 -0.000 0.000 0.348 79 Y C -0.529 175.266 175.900 -0.176 0.000 0.990 79 Y CA -0.837 57.353 58.100 0.150 0.000 1.033 79 Y CB 2.250 40.724 38.460 0.024 0.000 1.259 79 Y HN 0.569 nan 8.280 nan 0.000 0.461 80 L N 3.190 124.116 121.223 -0.494 0.000 2.372 80 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 80 L C -0.807 175.770 176.870 -0.489 0.000 0.989 80 L CA -0.427 53.880 54.840 -0.889 0.000 0.841 80 L CB 1.478 42.408 42.059 -1.881 0.000 1.225 80 L HN 0.752 nan 8.230 nan 0.000 0.414 81 Q N 4.290 123.901 119.800 -0.316 0.000 2.215 81 Q HA 0.846 5.186 4.340 -0.000 0.000 0.256 81 Q C -1.813 174.040 176.000 -0.244 0.000 0.972 81 Q CA -0.711 54.951 55.803 -0.235 0.000 0.889 81 Q CB 1.502 30.147 28.738 -0.156 0.000 1.281 81 Q HN 0.790 nan 8.270 nan 0.000 0.456 82 L N 1.598 122.815 121.223 -0.010 0.000 2.643 82 L HA 0.369 4.709 4.340 -0.000 0.000 0.257 82 L C -0.692 176.185 176.870 0.013 0.000 0.922 82 L CA -0.607 54.236 54.840 0.004 0.000 0.909 82 L CB 2.427 44.486 42.059 0.001 0.000 1.424 82 L HN 0.889 nan 8.230 nan 0.000 0.422 83 T N -2.926 111.643 114.554 0.026 0.000 2.883 83 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 83 T C 1.023 175.746 174.700 0.039 0.000 1.041 83 T CA 0.079 62.194 62.100 0.026 0.000 1.007 83 T CB 1.644 70.525 68.868 0.020 0.000 1.220 83 T HN 0.600 nan 8.240 nan 0.000 0.552 84 S N -0.287 115.432 115.700 0.033 0.000 2.474 84 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 84 S C 1.323 175.952 174.600 0.050 0.000 0.997 84 S CA 0.398 58.621 58.200 0.038 0.000 0.949 84 S CB -0.596 62.621 63.200 0.028 0.000 0.766 84 S HN 0.720 nan 8.310 nan 0.000 0.517 85 E N 1.552 121.783 120.200 0.051 0.000 2.409 85 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 85 E C 0.590 177.252 176.600 0.105 0.000 1.024 85 E CA 0.641 57.078 56.400 0.062 0.000 0.861 85 E CB -0.253 29.475 29.700 0.046 0.000 0.788 85 E HN 0.633 nan 8.360 nan 0.000 0.521 86 D N 0.564 121.037 120.400 0.122 0.000 2.350 86 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 86 D C 0.067 176.499 176.300 0.220 0.000 1.031 86 D CA 0.293 54.415 54.000 0.203 0.000 0.861 86 D CB 0.211 41.105 40.800 0.157 0.000 0.926 86 D HN -0.054 nan 8.370 nan 0.000 0.520 87 T N 1.612 116.243 114.554 0.129 0.000 2.784 87 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 87 T C 0.188 174.922 174.700 0.057 0.000 0.942 87 T CA 0.085 62.245 62.100 0.100 0.000 1.161 87 T CB 0.649 69.554 68.868 0.061 0.000 0.885 87 T HN 0.146 nan 8.240 nan 0.000 0.534 88 A N 3.262 126.104 122.820 0.037 0.000 2.522 88 A HA 0.586 4.906 4.320 -0.000 0.000 0.291 88 A C -1.162 176.316 177.584 -0.177 0.000 1.039 88 A CA -0.817 51.135 52.037 -0.142 0.000 0.643 88 A CB 0.742 19.508 19.000 -0.391 0.000 1.310 88 A HN 0.545 nan 8.150 nan 0.000 0.436 89 V N 0.888 120.644 119.914 -0.263 0.000 2.481 89 V HA 0.515 4.634 4.120 -0.000 0.000 0.286 89 V C -1.096 174.710 176.094 -0.479 0.000 1.042 89 V CA -0.056 62.077 62.300 -0.278 0.000 0.928 89 V CB 0.893 32.535 31.823 -0.301 0.000 0.986 89 V HN 0.675 nan 8.190 nan 0.000 0.462 90 Y N 3.729 123.927 120.300 -0.170 0.000 2.341 90 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 90 Y C -0.510 175.392 175.900 0.004 0.000 0.965 90 Y CA -0.624 57.489 58.100 0.022 0.000 1.108 90 Y CB 1.514 40.056 38.460 0.137 0.000 1.180 90 Y HN 0.515 nan 8.280 nan 0.000 0.458 91 Y N 1.852 122.424 120.300 0.453 0.000 2.429 91 Y HA 0.557 5.107 4.550 -0.000 0.000 0.342 91 Y C 0.181 176.096 175.900 0.024 0.000 1.004 91 Y CA -1.444 56.844 58.100 0.312 0.000 1.075 91 Y CB 1.381 40.122 38.460 0.468 0.000 1.214 91 Y HN 0.737 nan 8.280 nan 0.000 0.455 92 c N 0.742 119.237 118.600 -0.176 0.000 2.397 92 c HA 1.020 5.589 4.570 -0.000 0.000 0.343 92 c C -0.183 173.665 174.090 -0.402 0.000 1.188 92 c CA -0.855 55.069 56.329 -0.675 0.000 1.992 92 c CB 0.417 42.238 42.510 -1.147 0.000 2.358 92 c HN 1.048 nan 8.230 nan 0.000 0.518 93 A N 3.499 126.039 122.820 -0.467 0.000 2.480 93 A HA 0.843 5.163 4.320 -0.000 0.000 0.289 93 A C -3.135 174.295 177.584 -0.258 0.000 1.044 93 A CA -0.863 50.845 52.037 -0.547 0.000 0.761 93 A CB 1.152 19.441 19.000 -1.185 0.000 1.289 93 A HN 0.785 nan 8.150 nan 0.000 0.401 94 P HA 0.586 nan 4.420 nan 0.000 0.281 94 P C -1.193 176.124 177.300 0.028 0.000 1.249 94 P CA -0.194 62.906 63.100 -0.000 0.000 0.810 94 P CB 0.857 32.476 31.700 -0.135 0.000 1.008 95 F N 1.254 121.262 119.950 0.097 0.000 2.579 95 F HA 0.661 5.187 4.527 -0.000 0.000 0.325 95 F C -0.166 175.723 175.800 0.150 0.000 1.162 95 F CA -0.390 57.664 58.000 0.090 0.000 0.946 95 F CB 1.765 40.839 39.000 0.123 0.000 1.211 95 F HN 0.605 nan 8.300 nan 0.000 0.447 96 G N 3.723 112.757 108.800 0.391 0.000 2.442 96 G HA2 0.169 4.128 3.960 -0.000 0.000 0.296 96 G HA3 0.169 4.128 3.960 -0.000 0.000 0.296 96 G C -0.696 174.289 174.900 0.141 0.000 1.564 96 G CA -0.661 44.566 45.100 0.212 0.000 0.828 96 G HN 0.545 nan 8.290 nan 0.000 0.571 97 Y N 0.774 121.043 120.300 -0.052 0.000 2.102 97 Y HA -0.243 4.306 4.550 -0.000 0.000 0.280 97 Y C 2.088 177.847 175.900 -0.235 0.000 1.178 97 Y CA 2.576 60.547 58.100 -0.215 0.000 1.146 97 Y CB 0.001 38.184 38.460 -0.462 0.000 0.968 97 Y HN 0.524 nan 8.280 nan 0.000 0.504 98 Y N -1.851 118.519 120.300 0.117 0.000 2.466 98 Y HA 0.136 4.686 4.550 -0.000 0.000 0.272 98 Y C 1.484 177.358 175.900 -0.044 0.000 1.169 98 Y CA 0.268 58.386 58.100 0.030 0.000 1.285 98 Y CB 0.254 38.788 38.460 0.122 0.000 1.078 98 Y HN 0.002 nan 8.280 nan 0.000 0.523 99 V N -3.110 116.825 119.914 0.034 0.000 3.102 99 V HA 0.184 4.304 4.120 -0.000 0.000 0.225 99 V C 0.692 176.766 176.094 -0.033 0.000 1.301 99 V CA 0.674 62.909 62.300 -0.109 0.000 1.308 99 V CB 0.787 32.395 31.823 -0.358 0.000 1.129 99 V HN 0.079 nan 8.190 nan 0.000 0.502 100 S N -2.302 113.397 115.700 -0.002 0.000 2.973 100 S HA 0.709 5.179 4.470 -0.000 0.000 0.317 100 S C 0.085 174.725 174.600 0.067 0.000 1.196 100 S CA 0.754 58.968 58.200 0.023 0.000 0.894 100 S CB 1.513 64.698 63.200 -0.024 0.000 1.292 100 S HN 1.623 nan 8.310 nan 0.000 0.614 101 A N -0.890 121.662 122.820 -0.447 0.000 3.711 101 A HA 0.026 4.346 4.320 -0.000 0.000 0.206 101 A C -0.873 176.224 177.584 -0.811 0.000 1.003 101 A CA 0.438 52.103 52.037 -0.620 0.000 1.885 101 A CB -2.099 16.400 19.000 -0.835 0.000 0.743 101 A HN 0.985 nan 8.150 nan 0.000 0.709 102 Y N -1.335 118.901 120.300 -0.107 0.000 2.361 102 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 102 Y C -0.345 175.452 175.900 -0.171 0.000 0.965 102 Y CA -0.811 57.254 58.100 -0.058 0.000 1.091 102 Y CB 1.104 39.479 38.460 -0.141 0.000 1.182 102 Y HN 0.311 nan 8.280 nan 0.000 0.450 103 W N 1.216 122.533 121.300 0.029 0.000 2.785 103 W HA 0.682 5.342 4.660 -0.000 0.000 0.333 103 W C 0.410 176.965 176.519 0.060 0.000 1.062 103 W CA -1.183 56.159 57.345 -0.006 0.000 1.233 103 W CB 1.823 31.215 29.460 -0.114 0.000 1.413 103 W HN 0.742 nan 8.180 nan 0.000 0.489 104 G N 1.678 110.639 108.800 0.268 0.000 2.684 104 G HA2 0.142 4.102 3.960 -0.000 0.000 0.255 104 G HA3 0.142 4.102 3.960 -0.000 0.000 0.255 104 G C 0.740 175.861 174.900 0.368 0.000 1.219 104 G CA -0.321 44.927 45.100 0.247 0.000 0.901 104 G HN 0.565 nan 8.290 nan 0.000 0.548 105 Q N -0.126 119.835 119.800 0.268 0.000 2.451 105 Q HA 0.243 4.583 4.340 -0.000 0.000 0.206 105 Q C 0.808 176.990 176.000 0.303 0.000 0.947 105 Q CA 0.907 56.871 55.803 0.268 0.000 0.937 105 Q CB -0.210 28.624 28.738 0.160 0.000 1.025 105 Q HN 1.811 nan 8.270 nan 0.000 0.511 106 G N 0.329 109.274 108.800 0.242 0.000 2.712 106 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 106 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 106 G C -0.946 173.940 174.900 -0.023 0.000 1.181 106 G CA -0.286 44.734 45.100 -0.134 0.000 0.762 106 G HN 0.174 nan 8.290 nan 0.000 0.641 107 T N 1.178 115.730 114.554 -0.004 0.000 2.809 107 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 107 T C 0.375 175.128 174.700 0.087 0.000 0.992 107 T CA 0.273 62.422 62.100 0.081 0.000 0.957 107 T CB 1.558 70.518 68.868 0.152 0.000 0.942 107 T HN 1.207 nan 8.240 nan 0.000 0.439 108 S N 2.881 118.616 115.700 0.057 0.000 2.523 108 S HA 0.541 5.011 4.470 -0.000 0.000 0.275 108 S C -0.273 174.390 174.600 0.104 0.000 1.281 108 S CA -0.499 57.740 58.200 0.064 0.000 1.050 108 S CB 0.212 63.432 63.200 0.033 0.000 0.937 108 S HN 0.481 nan 8.310 nan 0.000 0.492 109 V N 5.166 125.172 119.914 0.153 0.000 2.487 109 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 109 V C -0.152 176.005 176.094 0.106 0.000 1.028 109 V CA -0.636 61.745 62.300 0.136 0.000 0.860 109 V CB 2.003 33.937 31.823 0.186 0.000 0.991 109 V HN 0.959 nan 8.190 nan 0.000 0.427 110 T N 4.284 118.878 114.554 0.067 0.000 2.792 110 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 110 T C -0.420 174.305 174.700 0.042 0.000 0.990 110 T CA -0.391 61.740 62.100 0.052 0.000 0.960 110 T CB 1.582 70.472 68.868 0.037 0.000 0.939 110 T HN 0.330 nan 8.240 nan 0.000 0.439 111 V N 4.025 123.965 119.914 0.044 0.000 2.293 111 V HA 0.749 4.869 4.120 -0.000 0.000 0.275 111 V C 0.041 176.150 176.094 0.025 0.000 1.021 111 V CA -0.513 61.807 62.300 0.033 0.000 0.815 111 V CB 0.343 32.189 31.823 0.039 0.000 1.025 111 V HN 1.054 nan 8.190 nan 0.000 0.448 112 S N 3.040 118.752 115.700 0.019 0.000 2.578 112 S HA 0.592 5.062 4.470 -0.000 0.000 0.272 112 S C -0.365 174.242 174.600 0.011 0.000 1.145 112 S CA -0.625 57.584 58.200 0.015 0.000 0.835 112 S CB 1.724 64.934 63.200 0.016 0.000 1.104 112 S HN 0.494 nan 8.310 nan 0.000 0.458 113 S N 0.000 115.705 115.700 0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.204 58.200 0.007 0.000 1.107 113 S CB 0.000 63.203 63.200 0.006 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517