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 1ue5_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TPSGAAVANF TVASTPRIYD XXXXEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVSG RLKQRSFETR EGEKRTVIEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 G N 0.076 108.875 108.800 -0.003 0.000 2.609 3 G HA2 0.048 4.008 3.960 -0.000 0.000 0.288 3 G HA3 0.048 4.008 3.960 -0.000 0.000 0.288 3 G C 0.010 174.911 174.900 0.002 0.000 1.211 3 G CA 0.872 45.972 45.100 0.000 0.000 0.963 3 G HN 1.881 nan 8.290 nan 0.000 0.541 4 D N -1.184 119.217 120.400 0.002 0.000 9.601 4 D HA -0.099 4.541 4.640 -0.000 0.000 0.351 4 D C 0.601 176.903 176.300 0.003 0.000 2.917 4 D CA 2.203 56.204 54.000 0.002 0.000 2.218 4 D CB -1.592 39.209 40.800 0.001 0.000 1.166 4 D HN 1.982 nan 8.370 nan 0.000 1.105 5 T N -0.264 114.291 114.554 0.003 0.000 2.473 5 T HA -0.030 4.320 4.350 -0.000 0.000 0.503 5 T C 0.497 175.200 174.700 0.005 0.000 0.806 5 T CA 1.437 63.538 62.100 0.003 0.000 2.696 5 T CB -1.496 67.373 68.868 0.002 0.000 1.618 5 T HN 0.685 nan 8.240 nan 0.000 0.428 6 T N 0.270 114.827 114.554 0.006 0.000 2.952 6 T HA 0.849 5.199 4.350 -0.000 0.000 0.286 6 T C 0.176 174.882 174.700 0.008 0.000 1.024 6 T CA -1.190 60.915 62.100 0.009 0.000 1.029 6 T CB 2.114 70.988 68.868 0.010 0.000 1.094 6 T HN 0.805 nan 8.240 nan 0.000 0.515 7 I N -2.357 118.220 120.570 0.011 0.000 3.102 7 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 7 I C -1.321 174.805 176.117 0.014 0.000 1.246 7 I CA -1.065 60.241 61.300 0.011 0.000 0.979 7 I CB 2.495 40.500 38.000 0.009 0.000 1.267 7 I HN 0.572 nan 8.210 nan 0.000 0.451 8 T N 4.542 119.103 114.554 0.012 0.000 2.841 8 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 8 T C -0.830 173.877 174.700 0.012 0.000 0.991 8 T CA -0.335 61.774 62.100 0.014 0.000 0.966 8 T CB 1.412 70.286 68.868 0.009 0.000 0.962 8 T HN 0.609 nan 8.240 nan 0.000 0.438 9 I N 3.087 123.667 120.570 0.017 0.000 2.647 9 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 9 I C -1.476 174.648 176.117 0.012 0.000 1.078 9 I CA -0.977 60.329 61.300 0.011 0.000 1.048 9 I CB 1.571 39.579 38.000 0.012 0.000 1.239 9 I HN 0.333 nan 8.210 nan 0.000 0.421 10 V N 6.494 126.408 119.914 -0.000 0.000 2.540 10 V HA 0.970 5.090 4.120 -0.000 0.000 0.302 10 V C 0.287 176.374 176.094 -0.011 0.000 1.035 10 V CA -0.037 62.263 62.300 -0.001 0.000 0.873 10 V CB 0.950 32.773 31.823 -0.001 0.000 0.992 10 V HN 1.033 nan 8.190 nan 0.000 0.428 11 G N 3.960 112.754 108.800 -0.010 0.000 2.427 11 G HA2 0.410 4.370 3.960 -0.000 0.000 0.306 11 G HA3 0.410 4.370 3.960 -0.000 0.000 0.306 11 G C -1.881 173.006 174.900 -0.020 0.000 1.280 11 G CA -0.853 44.228 45.100 -0.031 0.000 0.837 11 G HN 0.598 nan 8.290 nan 0.000 0.482 12 N N -0.533 118.146 118.700 -0.036 0.000 2.319 12 N HA 0.615 5.355 4.740 -0.000 0.000 0.305 12 N C -0.277 175.236 175.510 0.005 0.000 1.103 12 N CA -0.726 52.314 53.050 -0.017 0.000 0.815 12 N CB 2.176 40.654 38.487 -0.015 0.000 1.288 12 N HN 0.433 nan 8.380 nan 0.000 0.493 13 L N 1.163 122.392 121.223 0.010 0.000 2.455 13 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 13 L C 1.760 178.675 176.870 0.075 0.000 1.174 13 L CA -0.095 54.776 54.840 0.051 0.000 0.869 13 L CB 0.439 42.495 42.059 -0.005 0.000 1.130 13 L HN 0.858 nan 8.230 nan 0.000 0.474 14 T N -0.280 114.351 114.554 0.128 0.000 2.962 14 T HA 0.153 4.503 4.350 -0.000 0.000 0.270 14 T C 0.598 175.356 174.700 0.097 0.000 1.088 14 T CA 0.671 62.858 62.100 0.145 0.000 1.127 14 T CB 0.180 69.174 68.868 0.210 0.000 0.883 14 T HN 0.716 nan 8.240 nan 0.000 0.493 15 A N 0.222 123.093 122.820 0.085 0.000 2.536 15 A HA 0.571 4.891 4.320 -0.000 0.000 0.293 15 A C -1.648 175.965 177.584 0.048 0.000 1.119 15 A CA -0.956 51.115 52.037 0.058 0.000 0.654 15 A CB 0.432 19.465 19.000 0.055 0.000 1.291 15 A HN 0.190 nan 8.150 nan 0.000 0.439 16 D N 1.264 121.683 120.400 0.030 0.000 2.423 16 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 16 D C -2.345 173.977 176.300 0.036 0.000 1.142 16 D CA -0.245 53.764 54.000 0.015 0.000 0.884 16 D CB 0.140 40.946 40.800 0.009 0.000 1.199 16 D HN 0.135 nan 8.370 nan 0.000 0.438 17 P HA 0.054 nan 4.420 nan 0.000 0.267 17 P C -0.371 176.957 177.300 0.047 0.000 1.205 17 P CA 0.035 63.178 63.100 0.072 0.000 0.765 17 P CB 0.558 32.254 31.700 -0.008 0.000 0.828 18 E N 2.774 123.004 120.200 0.050 0.000 2.081 18 E HA 0.220 4.570 4.350 -0.000 0.000 0.281 18 E C -0.589 175.984 176.600 -0.046 0.000 0.986 18 E CA -0.656 55.744 56.400 0.000 0.000 0.796 18 E CB 0.870 30.564 29.700 -0.011 0.000 1.085 18 E HN 0.250 nan 8.360 nan 0.000 0.398 19 L N 4.632 125.824 121.223 -0.051 0.000 2.276 19 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 19 L C -0.782 176.016 176.870 -0.120 0.000 1.024 19 L CA -0.363 54.402 54.840 -0.126 0.000 0.826 19 L CB 0.470 42.474 42.059 -0.092 0.000 1.211 19 L HN 0.212 nan 8.230 nan 0.000 0.422 20 R N 3.756 124.129 120.500 -0.211 0.000 2.854 20 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 20 R C -1.429 174.719 176.300 -0.253 0.000 0.996 20 R CA -0.462 55.575 56.100 -0.104 0.000 0.961 20 R CB 1.411 31.671 30.300 -0.066 0.000 1.182 20 R HN 0.422 nan 8.270 nan 0.000 0.479 21 F N -0.041 119.899 119.950 -0.016 0.000 2.443 21 F HA 0.365 4.892 4.527 -0.000 0.000 0.335 21 F C 0.900 176.720 175.800 0.034 0.000 1.104 21 F CA -0.495 57.511 58.000 0.011 0.000 1.013 21 F CB 1.826 40.839 39.000 0.022 0.000 1.136 21 F HN 0.467 nan 8.300 nan 0.000 0.470 22 T N 0.744 115.425 114.554 0.213 0.000 2.899 22 T HA 0.216 4.565 4.350 -0.000 0.000 0.295 22 T C -1.461 173.352 174.700 0.189 0.000 1.033 22 T CA -1.609 60.607 62.100 0.193 0.000 1.084 22 T CB 1.383 70.400 68.868 0.249 0.000 0.979 22 T HN 0.440 nan 8.240 nan 0.000 0.532 23 P HA -0.112 nan 4.420 nan 0.000 0.219 23 P C 1.439 178.799 177.300 0.100 0.000 1.146 23 P CA 1.097 64.258 63.100 0.102 0.000 0.808 23 P CB -0.144 31.601 31.700 0.074 0.000 0.779 24 S N -1.823 113.945 115.700 0.113 0.000 2.561 24 S HA 0.235 4.705 4.470 -0.000 0.000 0.225 24 S C 1.754 176.426 174.600 0.120 0.000 0.977 24 S CA 0.717 58.975 58.200 0.097 0.000 0.926 24 S CB -0.937 62.313 63.200 0.083 0.000 0.769 24 S HN 0.355 nan 8.310 nan 0.000 0.533 25 G N 0.711 109.616 108.800 0.175 0.000 2.232 25 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.226 25 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.226 25 G C 0.230 175.327 174.900 0.327 0.000 0.996 25 G CA -0.221 45.009 45.100 0.217 0.000 0.626 25 G HN 1.214 nan 8.290 nan 0.000 0.509 26 A N 0.520 123.503 122.820 0.272 0.000 2.401 26 A HA 0.838 5.158 4.320 -0.000 0.000 0.259 26 A C 0.742 178.436 177.584 0.183 0.000 1.103 26 A CA 1.094 53.295 52.037 0.272 0.000 0.789 26 A CB 0.637 19.813 19.000 0.294 0.000 1.035 26 A HN 2.050 nan 8.150 nan 0.000 0.491 27 A N 1.891 124.693 122.820 -0.030 0.000 2.304 27 A HA 0.634 4.954 4.320 -0.000 0.000 0.301 27 A C -0.332 177.009 177.584 -0.405 0.000 1.132 27 A CA -0.407 51.289 52.037 -0.569 0.000 0.819 27 A CB 0.622 19.133 19.000 -0.816 0.000 1.094 27 A HN 1.247 nan 8.150 nan 0.000 0.492 28 V N 0.761 120.294 119.914 -0.636 0.000 2.487 28 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 28 V C 0.219 175.991 176.094 -0.537 0.000 1.028 28 V CA -0.425 61.357 62.300 -0.864 0.000 0.860 28 V CB 1.284 32.432 31.823 -1.124 0.000 0.991 28 V HN 1.207 nan 8.190 nan 0.000 0.427 29 A N 3.929 126.500 122.820 -0.414 0.000 2.273 29 A HA 0.810 5.130 4.320 -0.000 0.000 0.315 29 A C -0.411 177.098 177.584 -0.125 0.000 1.256 29 A CA -0.533 51.409 52.037 -0.158 0.000 0.851 29 A CB 0.314 19.317 19.000 0.006 0.000 1.172 29 A HN 0.864 nan 8.150 nan 0.000 0.508 30 N N 1.018 119.662 118.700 -0.094 0.000 2.361 30 N HA 0.837 5.577 4.740 -0.000 0.000 0.302 30 N C -0.977 174.552 175.510 0.032 0.000 1.074 30 N CA -0.166 52.783 53.050 -0.169 0.000 0.850 30 N CB 1.659 40.045 38.487 -0.168 0.000 1.228 30 N HN 0.622 nan 8.380 nan 0.000 0.491 31 F N -2.302 117.619 119.950 -0.047 0.000 2.708 31 F HA 0.520 5.047 4.527 -0.000 0.000 0.309 31 F C -0.967 174.835 175.800 0.004 0.000 1.120 31 F CA -1.228 56.761 58.000 -0.020 0.000 0.978 31 F CB 0.598 39.585 39.000 -0.021 0.000 1.283 31 F HN 0.274 nan 8.300 nan 0.000 0.439 32 T N 0.051 114.716 114.554 0.186 0.000 2.824 32 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 32 T C -0.956 173.883 174.700 0.232 0.000 0.995 32 T CA -0.850 61.336 62.100 0.142 0.000 1.009 32 T CB 1.628 70.580 68.868 0.140 0.000 0.955 32 T HN 0.692 nan 8.240 nan 0.000 0.452 33 V N 2.445 122.468 119.914 0.183 0.000 2.370 33 V HA 0.654 4.774 4.120 -0.000 0.000 0.279 33 V C 0.541 176.616 176.094 -0.032 0.000 1.029 33 V CA -0.949 61.423 62.300 0.120 0.000 0.870 33 V CB 0.873 32.775 31.823 0.131 0.000 0.984 33 V HN 1.219 nan 8.190 nan 0.000 0.451 34 A N 3.738 126.470 122.820 -0.147 0.000 2.252 34 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 34 A C 0.351 177.719 177.584 -0.360 0.000 1.285 34 A CA -0.209 51.500 52.037 -0.547 0.000 0.900 34 A CB 0.753 19.410 19.000 -0.572 0.000 1.157 34 A HN 0.782 nan 8.150 nan 0.000 0.536 35 S N 2.944 118.428 115.700 -0.360 0.000 2.466 35 S HA 0.435 4.905 4.470 -0.000 0.000 0.313 35 S C -0.147 174.342 174.600 -0.185 0.000 1.078 35 S CA -0.360 57.724 58.200 -0.192 0.000 1.115 35 S CB -0.347 62.782 63.200 -0.118 0.000 1.006 35 S HN 0.649 nan 8.310 nan 0.000 0.487 36 T N 6.972 121.438 114.554 -0.147 0.000 2.753 36 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 36 T C -2.066 172.605 174.700 -0.047 0.000 0.981 36 T CA -0.869 61.172 62.100 -0.099 0.000 0.956 36 T CB 0.975 69.790 68.868 -0.087 0.000 0.936 36 T HN 0.462 nan 8.240 nan 0.000 0.463 37 P HA 0.132 nan 4.420 nan 0.000 0.275 37 P C 0.935 178.234 177.300 -0.002 0.000 1.262 37 P CA -0.430 62.663 63.100 -0.012 0.000 0.834 37 P CB 0.651 32.345 31.700 -0.010 0.000 1.098 38 R N -0.279 120.223 120.500 0.004 0.000 1.419 38 R HA 0.459 4.799 4.340 -0.000 0.000 0.062 38 R C 0.902 177.205 176.300 0.006 0.000 0.448 38 R CA 1.220 57.326 56.100 0.010 0.000 2.080 38 R CB -1.058 29.248 30.300 0.011 0.000 0.473 38 R HN 0.451 nan 8.270 nan 0.000 0.770 39 I N -5.002 115.572 120.570 0.007 0.000 3.069 39 I HA 0.552 4.722 4.170 -0.000 0.000 0.321 39 I C -1.289 174.831 176.117 0.005 0.000 1.566 39 I CA -0.468 60.834 61.300 0.005 0.000 0.924 39 I CB 0.250 38.251 38.000 0.003 0.000 1.258 39 I HN 0.811 nan 8.210 nan 0.000 0.505 40 Y N -1.114 119.189 120.300 0.004 0.000 2.916 40 Y HA 0.695 5.245 4.550 -0.000 0.000 0.397 40 Y C -0.253 175.649 175.900 0.003 0.000 1.135 40 Y CA -0.096 58.007 58.100 0.004 0.000 1.299 40 Y CB -0.649 37.814 38.460 0.004 0.000 1.515 40 Y HN 2.803 nan 8.280 nan 0.000 0.502 47 W N -1.312 119.987 121.300 -0.000 0.000 3.080 47 W HA 0.451 5.111 4.660 -0.000 0.000 0.456 47 W C -0.013 176.505 176.519 -0.002 0.000 1.850 47 W CA 0.264 57.608 57.345 -0.001 0.000 0.460 47 W CB -2.049 27.409 29.460 -0.003 0.000 2.859 47 W HN 2.224 nan 8.180 nan 0.000 0.417 48 K N 2.999 123.399 120.400 -0.000 0.000 2.450 48 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 48 K C -0.347 176.254 176.600 0.001 0.000 0.953 48 K CA -0.132 56.155 56.287 0.001 0.000 0.844 48 K CB 1.028 33.529 32.500 0.003 0.000 1.103 48 K HN 1.017 nan 8.250 nan 0.000 0.429 49 D N 1.161 121.560 120.400 -0.000 0.000 2.417 49 D HA 0.428 5.068 4.640 -0.000 0.000 0.250 49 D C 0.733 177.036 176.300 0.006 0.000 1.166 49 D CA 0.997 54.996 54.000 -0.001 0.000 0.881 49 D CB 1.526 42.325 40.800 -0.002 0.000 1.164 49 D HN 0.709 nan 8.370 nan 0.000 0.467 50 G N -0.251 108.552 108.800 0.004 0.000 2.605 50 G HA2 0.641 4.601 3.960 -0.000 0.000 0.296 50 G HA3 0.641 4.601 3.960 -0.000 0.000 0.296 50 G C 0.358 175.265 174.900 0.011 0.000 1.304 50 G CA 0.172 45.278 45.100 0.010 0.000 0.941 50 G HN 0.572 nan 8.290 nan 0.000 0.475 51 E N -0.792 119.421 120.200 0.021 0.000 3.679 51 E HA 0.147 4.497 4.350 -0.000 0.000 0.309 51 E C 1.658 178.285 176.600 0.046 0.000 1.318 51 E CA 3.022 59.439 56.400 0.029 0.000 1.822 51 E CB -1.863 27.847 29.700 0.016 0.000 1.689 51 E HN 3.030 nan 8.360 nan 0.000 0.355 52 A N -1.591 121.236 122.820 0.012 0.000 2.435 52 A HA 0.514 4.834 4.320 -0.000 0.000 0.686 52 A C -0.265 177.319 177.584 -0.000 0.000 0.138 52 A CA 0.648 52.667 52.037 -0.029 0.000 0.024 52 A CB -1.416 17.619 19.000 0.060 0.000 3.974 52 A HN 2.365 nan 8.150 nan 0.000 0.548 53 L N 2.780 123.919 121.223 -0.141 0.000 2.482 53 L HA 0.864 5.204 4.340 -0.000 0.000 0.269 53 L C -1.290 175.491 176.870 -0.148 0.000 0.967 53 L CA -0.255 54.566 54.840 -0.031 0.000 0.851 53 L CB 1.316 43.360 42.059 -0.025 0.000 1.242 53 L HN 0.712 nan 8.230 nan 0.000 0.404 54 F N 6.015 125.970 119.950 0.009 0.000 2.361 54 F HA 0.545 5.071 4.527 -0.000 0.000 0.364 54 F C -0.291 175.512 175.800 0.004 0.000 1.120 54 F CA -0.423 57.585 58.000 0.012 0.000 1.102 54 F CB 1.094 40.099 39.000 0.009 0.000 1.183 54 F HN 0.215 nan 8.300 nan 0.000 0.476 55 L N 4.640 125.935 121.223 0.120 0.000 2.305 55 L HA 0.511 4.851 4.340 -0.000 0.000 0.284 55 L C 0.063 176.950 176.870 0.028 0.000 1.013 55 L CA -0.891 53.987 54.840 0.064 0.000 0.819 55 L CB 1.563 43.639 42.059 0.029 0.000 1.227 55 L HN 0.501 nan 8.230 nan 0.000 0.417 56 R N 2.028 122.528 120.500 -0.001 0.000 2.421 56 R HA 0.270 4.610 4.340 -0.000 0.000 0.305 56 R C -0.797 175.404 176.300 -0.164 0.000 1.039 56 R CA -0.166 55.892 56.100 -0.070 0.000 1.003 56 R CB 0.346 30.617 30.300 -0.048 0.000 0.959 56 R HN 0.566 nan 8.270 nan 0.000 0.427 57 C N 3.046 122.125 119.300 -0.367 0.000 2.595 57 C HA 0.577 5.037 4.460 -0.000 0.000 0.338 57 C C -0.272 174.305 174.990 -0.688 0.000 1.219 57 C CA -0.903 57.787 59.018 -0.547 0.000 1.811 57 C CB 1.447 28.702 27.740 -0.807 0.000 2.313 57 C HN 0.974 nan 8.230 nan 0.000 0.499 58 N N 0.978 119.406 118.700 -0.453 0.000 2.367 58 N HA 0.652 5.392 4.740 -0.000 0.000 0.278 58 N C -1.922 173.510 175.510 -0.130 0.000 1.117 58 N CA -0.394 52.452 53.050 -0.341 0.000 0.867 58 N CB 1.977 40.333 38.487 -0.219 0.000 1.649 58 N HN 0.793 nan 8.380 nan 0.000 0.479 59 I N 0.932 121.435 120.570 -0.111 0.000 2.802 59 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 59 I C -1.453 174.645 176.117 -0.031 0.000 1.176 59 I CA -0.674 60.673 61.300 0.077 0.000 1.025 59 I CB 1.892 39.990 38.000 0.162 0.000 1.243 59 I HN 0.652 nan 8.210 nan 0.000 0.424 60 W N 5.241 126.540 121.300 -0.003 0.000 3.207 60 W HA 0.709 5.369 4.660 0.000 0.000 0.340 60 W C 0.575 177.084 176.519 -0.016 0.000 1.336 60 W CA -0.064 57.266 57.345 -0.024 0.000 1.097 60 W CB 0.070 29.515 29.460 -0.025 0.000 1.671 60 W HN 0.517 nan 8.180 nan 0.000 0.636 61 R N -0.372 120.311 120.500 0.304 0.000 3.794 61 R HA -0.319 4.021 4.340 -0.000 0.000 0.485 61 R C 1.193 177.557 176.300 0.106 0.000 0.241 61 R CA 1.625 57.828 56.100 0.172 0.000 1.522 61 R CB -1.185 29.199 30.300 0.140 0.000 0.988 61 R HN 0.505 nan 8.270 nan 0.000 0.570 62 E N 0.331 120.586 120.200 0.093 0.000 2.047 62 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 62 E C 1.990 178.624 176.600 0.057 0.000 0.987 62 E CA 1.893 58.337 56.400 0.073 0.000 0.799 62 E CB -0.339 29.400 29.700 0.065 0.000 0.752 62 E HN 0.536 nan 8.360 nan 0.000 0.449 63 A N 0.976 123.835 122.820 0.064 0.000 1.940 63 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 63 A C 2.375 179.987 177.584 0.047 0.000 1.190 63 A CA 2.508 54.579 52.037 0.057 0.000 0.647 63 A CB -1.050 17.996 19.000 0.077 0.000 0.821 63 A HN 0.316 nan 8.150 nan 0.000 0.457 64 A N -0.540 122.306 122.820 0.044 0.000 1.902 64 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 64 A C 1.955 179.523 177.584 -0.027 0.000 1.181 64 A CA 1.645 53.680 52.037 -0.003 0.000 0.623 64 A CB -0.516 18.437 19.000 -0.078 0.000 0.818 64 A HN 0.672 nan 8.150 nan 0.000 0.443 65 E N -0.070 120.122 120.200 -0.014 0.000 2.072 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 65 E C 1.780 178.389 176.600 0.015 0.000 0.985 65 E CA 0.967 57.372 56.400 0.009 0.000 0.801 65 E CB -0.260 29.480 29.700 0.066 0.000 0.750 65 E HN 0.554 nan 8.360 nan 0.000 0.452 66 N N 1.037 119.747 118.700 0.016 0.000 2.025 66 N HA -0.159 4.581 4.740 -0.000 0.000 0.194 66 N C 2.118 177.617 175.510 -0.018 0.000 1.044 66 N CA 1.018 54.071 53.050 0.005 0.000 0.851 66 N CB -0.787 37.705 38.487 0.008 0.000 1.036 66 N HN -0.014 nan 8.380 nan 0.000 0.422 67 V N 2.026 121.921 119.914 -0.031 0.000 2.250 67 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 67 V C 2.473 178.517 176.094 -0.082 0.000 1.065 67 V CA 2.186 64.436 62.300 -0.082 0.000 1.039 67 V CB -1.108 30.662 31.823 -0.089 0.000 0.647 67 V HN 0.400 nan 8.190 nan 0.000 0.446 68 A N -1.171 121.622 122.820 -0.045 0.000 1.978 68 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 68 A C 2.106 179.678 177.584 -0.020 0.000 1.170 68 A CA 2.030 54.049 52.037 -0.030 0.000 0.636 68 A CB -0.361 18.630 19.000 -0.015 0.000 0.810 68 A HN 0.649 nan 8.150 nan 0.000 0.448 69 E N -1.094 119.098 120.200 -0.013 0.000 2.499 69 E HA 0.210 4.560 4.350 -0.000 0.000 0.199 69 E C 0.520 177.111 176.600 -0.016 0.000 1.016 69 E CA 0.335 56.732 56.400 -0.005 0.000 0.933 69 E CB 0.307 30.014 29.700 0.012 0.000 1.050 69 E HN 0.510 nan 8.360 nan 0.000 0.462 70 S N -0.799 114.881 115.700 -0.035 0.000 2.631 70 S HA 0.289 4.759 4.470 -0.000 0.000 0.246 70 S C 0.201 174.767 174.600 -0.057 0.000 1.068 70 S CA -0.306 57.870 58.200 -0.040 0.000 0.995 70 S CB 0.823 63.998 63.200 -0.041 0.000 0.944 70 S HN 0.082 nan 8.310 nan 0.000 0.529 71 L N 2.013 123.187 121.223 -0.081 0.000 2.341 71 L HA 0.715 5.055 4.340 -0.000 0.000 0.267 71 L C 0.034 176.857 176.870 -0.079 0.000 1.009 71 L CA -0.559 54.222 54.840 -0.099 0.000 0.819 71 L CB 2.205 44.158 42.059 -0.176 0.000 1.323 71 L HN 0.156 nan 8.230 nan 0.000 0.425 72 T N -2.272 112.244 114.554 -0.063 0.000 2.804 72 T HA 0.417 4.767 4.350 -0.000 0.000 0.290 72 T C -0.412 174.269 174.700 -0.032 0.000 1.099 72 T CA -1.007 61.070 62.100 -0.039 0.000 1.011 72 T CB 1.563 70.418 68.868 -0.022 0.000 1.291 72 T HN 0.561 nan 8.240 nan 0.000 0.523 73 R N -0.142 120.351 120.500 -0.011 0.000 2.484 73 R HA 0.392 4.732 4.340 -0.000 0.000 0.293 73 R C 1.387 177.687 176.300 -0.000 0.000 1.023 73 R CA 1.655 57.757 56.100 0.003 0.000 1.037 73 R CB -0.635 29.673 30.300 0.015 0.000 0.951 73 R HN 1.264 nan 8.270 nan 0.000 0.418 74 G N 2.257 111.059 108.800 0.003 0.000 2.254 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.225 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.225 74 G C 0.107 175.002 174.900 -0.008 0.000 1.003 74 G CA -0.074 45.025 45.100 -0.001 0.000 0.622 74 G HN 0.959 nan 8.290 nan 0.000 0.507 75 A N 0.974 123.782 122.820 -0.020 0.000 2.567 75 A HA 0.484 4.804 4.320 -0.000 0.000 0.240 75 A C 0.829 178.400 177.584 -0.022 0.000 1.053 75 A CA 0.939 52.960 52.037 -0.027 0.000 0.755 75 A CB 0.065 19.031 19.000 -0.057 0.000 0.978 75 A HN 0.706 nan 8.150 nan 0.000 0.507 76 R N 2.215 122.715 120.500 0.001 0.000 2.234 76 R HA 0.447 4.787 4.340 -0.000 0.000 0.324 76 R C -0.516 175.779 176.300 -0.008 0.000 1.054 76 R CA -0.050 56.059 56.100 0.015 0.000 0.912 76 R CB 0.370 30.713 30.300 0.072 0.000 1.030 76 R HN 0.772 nan 8.270 nan 0.000 0.455 77 V N 2.351 122.254 119.914 -0.018 0.000 3.040 77 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 77 V C -0.316 175.771 176.094 -0.010 0.000 1.115 77 V CA -1.091 61.191 62.300 -0.030 0.000 0.998 77 V CB 2.213 33.996 31.823 -0.067 0.000 1.042 77 V HN 0.622 nan 8.190 nan 0.000 0.433 78 I N 2.723 123.287 120.570 -0.010 0.000 2.328 78 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 78 I C -0.647 175.482 176.117 0.019 0.000 1.012 78 I CA -0.723 60.578 61.300 0.002 0.000 1.195 78 I CB 1.619 39.616 38.000 -0.006 0.000 1.350 78 I HN 0.408 nan 8.210 nan 0.000 0.464 79 V N 4.978 124.914 119.914 0.038 0.000 2.513 79 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 79 V C -0.061 176.064 176.094 0.051 0.000 1.035 79 V CA -0.373 61.967 62.300 0.066 0.000 0.889 79 V CB 1.969 33.862 31.823 0.116 0.000 0.988 79 V HN 0.782 nan 8.190 nan 0.000 0.440 80 S N 2.777 118.509 115.700 0.053 0.000 2.526 80 S HA 0.963 5.433 4.470 -0.000 0.000 0.293 80 S C -0.224 174.404 174.600 0.046 0.000 1.092 80 S CA 0.362 58.585 58.200 0.040 0.000 0.980 80 S CB 1.690 64.908 63.200 0.030 0.000 1.048 80 S HN 1.449 nan 8.310 nan 0.000 0.483 81 G N 2.900 111.722 108.800 0.036 0.000 2.325 81 G HA2 0.422 4.382 3.960 -0.000 0.000 0.295 81 G HA3 0.422 4.382 3.960 -0.000 0.000 0.295 81 G C -1.918 172.997 174.900 0.024 0.000 1.274 81 G CA -0.901 44.220 45.100 0.035 0.000 0.857 81 G HN 0.919 nan 8.290 nan 0.000 0.499 82 R N -0.450 120.064 120.500 0.022 0.000 2.664 82 R HA 0.767 5.107 4.340 -0.000 0.000 0.286 82 R C -0.739 175.568 176.300 0.012 0.000 0.967 82 R CA -0.921 55.188 56.100 0.015 0.000 0.933 82 R CB 2.020 32.328 30.300 0.014 0.000 1.146 82 R HN 0.382 nan 8.270 nan 0.000 0.468 83 L N 2.366 123.594 121.223 0.008 0.000 2.331 83 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 83 L C -0.251 176.622 176.870 0.004 0.000 1.106 83 L CA -0.336 54.507 54.840 0.004 0.000 0.824 83 L CB 0.875 42.935 42.059 0.002 0.000 1.142 83 L HN 0.538 nan 8.230 nan 0.000 0.443 84 K N 3.275 123.677 120.400 0.003 0.000 2.426 84 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 84 K C -0.982 175.618 176.600 0.000 0.000 0.936 84 K CA -0.505 55.786 56.287 0.006 0.000 0.801 84 K CB 1.865 34.374 32.500 0.016 0.000 1.139 84 K HN 0.466 nan 8.250 nan 0.000 0.424 85 Q N 2.867 122.665 119.800 -0.004 0.000 2.348 85 Q HA 0.596 4.936 4.340 -0.000 0.000 0.271 85 Q C -0.912 175.081 176.000 -0.013 0.000 1.067 85 Q CA -0.835 54.957 55.803 -0.019 0.000 0.839 85 Q CB 1.505 30.226 28.738 -0.028 0.000 1.354 85 Q HN 0.489 nan 8.270 nan 0.000 0.447 86 R N 0.954 121.428 120.500 -0.043 0.000 2.774 86 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 86 R C -1.416 174.789 176.300 -0.158 0.000 1.000 86 R CA -0.850 55.239 56.100 -0.019 0.000 0.906 86 R CB 2.678 33.035 30.300 0.095 0.000 1.227 86 R HN 0.695 nan 8.270 nan 0.000 0.468 87 S N 0.855 116.511 115.700 -0.074 0.000 2.549 87 S HA 0.640 5.110 4.470 -0.000 0.000 0.280 87 S C -0.997 173.714 174.600 0.186 0.000 1.109 87 S CA -0.653 57.448 58.200 -0.164 0.000 0.905 87 S CB 1.397 64.561 63.200 -0.059 0.000 1.081 87 S HN 0.383 nan 8.310 nan 0.000 0.477 88 F N 1.306 121.256 119.950 0.001 0.000 2.656 88 F HA 0.727 5.254 4.527 -0.000 0.000 0.394 88 F C 0.937 176.737 175.800 0.000 0.000 1.168 88 F CA -1.040 56.960 58.000 0.000 0.000 1.135 88 F CB 1.136 40.136 39.000 -0.000 0.000 1.480 88 F HN 0.782 nan 8.300 nan 0.000 0.500 89 E N -1.558 118.774 120.200 0.219 0.000 1.266 89 E HA 0.344 4.694 4.350 -0.000 0.000 0.163 89 E C -1.569 175.072 176.600 0.069 0.000 2.131 89 E CA -0.775 55.691 56.400 0.109 0.000 1.259 89 E CB 0.879 30.629 29.700 0.082 0.000 1.317 89 E HN 0.745 nan 8.360 nan 0.000 0.757 90 T N -4.292 110.289 114.554 0.045 0.000 0.541 90 T HA -0.143 4.207 4.350 -0.000 0.000 0.774 90 T C 0.755 175.469 174.700 0.023 0.000 0.992 90 T CA 1.322 63.439 62.100 0.028 0.000 4.077 90 T CB -1.225 67.655 68.868 0.019 0.000 2.303 90 T HN 1.526 nan 8.240 nan 0.000 0.398 91 R N 1.127 121.637 120.500 0.016 0.000 2.459 91 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 91 R C 1.230 177.537 176.300 0.011 0.000 1.178 91 R CA 2.334 58.441 56.100 0.013 0.000 1.072 91 R CB -0.930 29.376 30.300 0.009 0.000 0.829 91 R HN 0.917 nan 8.270 nan 0.000 0.492 92 E N -1.202 119.005 120.200 0.013 0.000 3.386 92 E HA 0.451 4.801 4.350 -0.000 0.000 0.236 92 E C 0.134 176.743 176.600 0.015 0.000 1.227 92 E CA -0.006 56.401 56.400 0.011 0.000 0.970 92 E CB 0.578 30.282 29.700 0.007 0.000 1.343 92 E HN 0.584 nan 8.360 nan 0.000 0.397 93 G N 1.744 110.555 108.800 0.018 0.000 2.225 93 G HA2 0.081 4.041 3.960 -0.000 0.000 0.203 93 G HA3 0.081 4.041 3.960 -0.000 0.000 0.203 93 G C -1.102 173.815 174.900 0.028 0.000 1.335 93 G CA -0.630 44.485 45.100 0.024 0.000 1.183 93 G HN 0.251 nan 8.290 nan 0.000 0.488 94 E N -0.605 119.619 120.200 0.040 0.000 2.446 94 E HA 0.368 4.718 4.350 -0.000 0.000 0.283 94 E C -0.958 175.668 176.600 0.043 0.000 1.209 94 E CA -0.359 56.064 56.400 0.039 0.000 0.956 94 E CB 0.258 29.972 29.700 0.024 0.000 1.138 94 E HN 0.889 nan 8.360 nan 0.000 0.428 95 K N 1.736 122.160 120.400 0.040 0.000 2.411 95 K HA -0.238 4.082 4.320 -0.000 0.000 0.253 95 K C -0.176 176.419 176.600 -0.008 0.000 1.049 95 K CA 1.197 57.496 56.287 0.019 0.000 1.111 95 K CB -0.022 32.477 32.500 -0.001 0.000 0.795 95 K HN 0.409 nan 8.250 nan 0.000 0.468 96 R N 1.850 122.318 120.500 -0.054 0.000 2.673 96 R HA 0.395 4.735 4.340 -0.000 0.000 0.281 96 R C -1.344 174.704 176.300 -0.419 0.000 0.991 96 R CA -0.542 55.456 56.100 -0.170 0.000 0.896 96 R CB 2.365 32.624 30.300 -0.069 0.000 1.201 96 R HN 0.537 nan 8.270 nan 0.000 0.457 97 T N 2.569 116.907 114.554 -0.361 0.000 2.916 97 T HA 0.581 4.931 4.350 -0.000 0.000 0.298 97 T C -1.377 173.142 174.700 -0.302 0.000 1.031 97 T CA -0.450 61.434 62.100 -0.359 0.000 0.993 97 T CB 1.290 70.045 68.868 -0.188 0.000 1.045 97 T HN 0.257 nan 8.240 nan 0.000 0.454 98 V N 5.643 125.375 119.914 -0.303 0.000 3.001 98 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 98 V C -0.481 175.559 176.094 -0.089 0.000 1.099 98 V CA -0.912 61.292 62.300 -0.160 0.000 0.989 98 V CB 2.052 33.806 31.823 -0.115 0.000 1.040 98 V HN 0.934 nan 8.190 nan 0.000 0.434 99 I N 1.745 122.287 120.570 -0.045 0.000 2.827 99 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 99 I C -1.153 174.956 176.117 -0.013 0.000 1.235 99 I CA -0.202 61.083 61.300 -0.026 0.000 1.021 99 I CB 2.441 40.426 38.000 -0.024 0.000 1.259 99 I HN 1.028 nan 8.210 nan 0.000 0.427 100 E N 5.050 125.244 120.200 -0.010 0.000 2.449 100 E HA 0.637 4.987 4.350 -0.000 0.000 0.278 100 E C -1.926 174.664 176.600 -0.016 0.000 0.992 100 E CA -0.874 55.515 56.400 -0.018 0.000 0.807 100 E CB 2.540 32.229 29.700 -0.019 0.000 1.350 100 E HN 0.218 nan 8.360 nan 0.000 0.462 101 V N 1.105 120.999 119.914 -0.034 0.000 2.448 101 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 101 V C -0.606 175.474 176.094 -0.022 0.000 1.025 101 V CA -0.737 61.551 62.300 -0.020 0.000 0.859 101 V CB 1.432 33.245 31.823 -0.017 0.000 0.988 101 V HN 0.634 nan 8.190 nan 0.000 0.431 102 E N 3.597 123.805 120.200 0.013 0.000 1.993 102 E HA 0.282 4.632 4.350 -0.000 0.000 0.271 102 E C -0.621 176.009 176.600 0.051 0.000 1.008 102 E CA -0.435 55.991 56.400 0.044 0.000 0.814 102 E CB 1.587 31.323 29.700 0.058 0.000 1.098 102 E HN 0.499 nan 8.360 nan 0.000 0.407 103 V N 3.925 123.872 119.914 0.055 0.000 2.557 103 V HA -0.113 4.007 4.120 -0.000 0.000 0.301 103 V C 1.003 177.152 176.094 0.091 0.000 1.026 103 V CA 0.629 62.981 62.300 0.087 0.000 1.137 103 V CB 0.466 32.376 31.823 0.146 0.000 0.917 103 V HN 0.689 nan 8.190 nan 0.000 0.484 104 D N 2.595 123.038 120.400 0.072 0.000 2.262 104 D HA 0.140 4.780 4.640 -0.000 0.000 0.212 104 D C 0.588 176.925 176.300 0.061 0.000 0.964 104 D CA 0.751 54.788 54.000 0.060 0.000 0.875 104 D CB 0.817 41.642 40.800 0.042 0.000 0.996 104 D HN 0.709 nan 8.370 nan 0.000 0.497 105 E N -0.108 120.130 120.200 0.063 0.000 2.363 105 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 105 E C -1.198 175.437 176.600 0.059 0.000 0.953 105 E CA -0.437 55.996 56.400 0.054 0.000 0.778 105 E CB 3.182 32.903 29.700 0.035 0.000 1.220 105 E HN -0.062 nan 8.360 nan 0.000 0.431 106 I N 0.606 121.203 120.570 0.046 0.000 2.752 106 I HA 0.753 4.923 4.170 -0.000 0.000 0.295 106 I C -1.330 174.782 176.117 -0.008 0.000 1.219 106 I CA -0.365 60.952 61.300 0.029 0.000 1.030 106 I CB 2.002 40.028 38.000 0.044 0.000 1.259 106 I HN 0.624 nan 8.210 nan 0.000 0.423 107 G N 6.036 114.822 108.800 -0.023 0.000 2.718 107 G HA2 0.590 4.550 3.960 -0.000 0.000 0.295 107 G HA3 0.590 4.550 3.960 -0.000 0.000 0.295 107 G C -3.303 171.572 174.900 -0.042 0.000 1.421 107 G CA -1.026 44.054 45.100 -0.033 0.000 0.902 107 G HN 0.353 nan 8.290 nan 0.000 0.501 108 P HA 0.256 nan 4.420 nan 0.000 0.275 108 P C 0.064 177.346 177.300 -0.031 0.000 1.227 108 P CA -0.045 63.030 63.100 -0.042 0.000 0.781 108 P CB 1.785 33.460 31.700 -0.041 0.000 0.906 109 S N 2.142 117.827 115.700 -0.025 0.000 2.545 109 S HA 0.225 4.695 4.470 -0.000 0.000 0.275 109 S C 0.992 175.569 174.600 -0.038 0.000 1.299 109 S CA -0.677 57.504 58.200 -0.032 0.000 1.048 109 S CB -0.375 62.807 63.200 -0.030 0.000 0.938 109 S HN 0.336 nan 8.310 nan 0.000 0.496 110 L N 5.219 126.407 121.223 -0.057 0.000 2.783 110 L HA 0.296 4.636 4.340 -0.000 0.000 0.236 110 L C 2.152 178.953 176.870 -0.115 0.000 1.225 110 L CA -0.089 54.715 54.840 -0.061 0.000 1.026 110 L CB -0.324 41.705 42.059 -0.050 0.000 1.314 110 L HN 0.711 nan 8.230 nan 0.000 0.489 111 R N 0.351 120.739 120.500 -0.187 0.000 2.075 111 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 111 R C 0.574 176.538 176.300 -0.561 0.000 1.114 111 R CA 1.450 57.297 56.100 -0.420 0.000 0.972 111 R CB 0.181 30.137 30.300 -0.573 0.000 0.869 111 R HN 0.323 nan 8.270 nan 0.000 0.437 112 Y N -0.789 119.502 120.300 -0.014 0.000 2.698 112 Y HA 0.551 5.101 4.550 0.000 0.000 0.261 112 Y C -0.229 175.663 175.900 -0.013 0.000 1.104 112 Y CA -0.373 57.720 58.100 -0.013 0.000 1.145 112 Y CB 1.447 39.899 38.460 -0.014 0.000 1.191 112 Y HN 0.170 nan 8.280 nan 0.000 0.564 113 A N -0.162 122.698 122.820 0.067 0.000 2.540 113 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 113 A C -0.545 177.044 177.584 0.009 0.000 1.083 113 A CA -0.404 51.658 52.037 0.043 0.000 0.650 113 A CB 0.721 19.747 19.000 0.044 0.000 1.292 113 A HN 0.056 nan 8.150 nan 0.000 0.435 114 T N -1.958 112.600 114.554 0.007 0.000 2.888 114 T HA 1.019 5.369 4.350 -0.000 0.000 0.288 114 T C -0.307 174.391 174.700 -0.004 0.000 1.063 114 T CA -0.279 61.820 62.100 -0.002 0.000 1.010 114 T CB 1.689 70.557 68.868 -0.001 0.000 1.214 114 T HN 2.547 nan 8.240 nan 0.000 0.533 115 A N 1.371 124.187 122.820 -0.007 0.000 2.573 115 A HA 0.595 4.915 4.320 -0.000 0.000 0.299 115 A C -1.073 176.506 177.584 -0.008 0.000 1.060 115 A CA -1.186 50.846 52.037 -0.008 0.000 0.736 115 A CB 0.894 19.887 19.000 -0.012 0.000 1.280 115 A HN 1.148 nan 8.150 nan 0.000 0.401 116 K N 2.183 122.579 120.400 -0.006 0.000 2.264 116 K HA 0.619 4.939 4.320 -0.000 0.000 0.277 116 K C -0.532 176.064 176.600 -0.005 0.000 1.067 116 K CA -0.557 55.727 56.287 -0.005 0.000 0.900 116 K CB 1.265 33.763 32.500 -0.003 0.000 1.124 116 K HN 0.297 nan 8.250 nan 0.000 0.469 117 V N 2.063 121.974 119.914 -0.006 0.000 2.811 117 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 117 V C 0.475 176.567 176.094 -0.002 0.000 1.063 117 V CA 0.215 62.512 62.300 -0.005 0.000 1.088 117 V CB 0.799 32.619 31.823 -0.006 0.000 0.982 117 V HN 0.969 nan 8.190 nan 0.000 0.485 118 N N 3.329 122.028 118.700 -0.001 0.000 2.609 118 N HA 0.357 5.097 4.740 -0.000 0.000 0.268 118 N C -0.358 175.154 175.510 0.004 0.000 1.106 118 N CA -0.711 52.340 53.050 0.001 0.000 0.823 118 N CB 0.779 39.267 38.487 0.002 0.000 1.263 118 N HN 0.696 nan 8.380 nan 0.000 0.533 119 K N 0.449 120.851 120.400 0.004 0.000 2.286 119 K HA 0.641 4.961 4.320 -0.000 0.000 0.256 119 K C 0.599 177.204 176.600 0.008 0.000 0.999 119 K CA 0.103 56.393 56.287 0.006 0.000 0.908 119 K CB 0.993 33.497 32.500 0.006 0.000 0.981 119 K HN 0.749 nan 8.250 nan 0.000 0.500 120 A N 0.000 122.826 122.820 0.011 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.044 52.037 0.012 0.000 0.836 120 A CB 0.000 19.010 19.000 0.017 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486