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 3a1m_1_B DATA FIRST_RESID 17 DATA SEQUENCE EGNGTILVKG NVTIIVEGNA DITVKGDATT LVEGNQTNTV NGNLSWKVAG DATA SEQUENCE TVDWDVGGDW TEKMASMSSI SSGQYTIDGS RIDIGSVEGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVF LS 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.599 176.600 -0.002 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 18 G N 2.568 111.367 108.800 -0.002 0.000 2.247 18 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.111 18 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.111 18 G C -0.369 174.530 174.900 -0.002 0.000 1.045 18 G CA 0.015 45.114 45.100 -0.002 0.000 0.715 18 G HN 0.056 nan 8.290 nan 0.000 0.485 19 N N -0.184 118.515 118.700 -0.002 0.000 2.402 19 N HA 0.710 5.450 4.740 -0.000 0.000 0.294 19 N C 0.481 175.990 175.510 -0.002 0.000 1.203 19 N CA 0.100 53.149 53.050 -0.002 0.000 0.838 19 N CB 1.805 40.291 38.487 -0.002 0.000 1.306 19 N HN 0.395 nan 8.380 nan 0.000 0.510 20 G N -0.589 108.210 108.800 -0.002 0.000 2.451 20 G HA2 0.301 4.260 3.960 -0.000 0.000 0.303 20 G HA3 0.301 4.260 3.960 -0.000 0.000 0.303 20 G C -0.182 174.717 174.900 -0.002 0.000 1.166 20 G CA -0.221 44.878 45.100 -0.002 0.000 0.884 20 G HN 0.329 nan 8.290 nan 0.000 0.514 21 T N 0.714 115.267 114.554 -0.002 0.000 2.923 21 T HA 0.035 4.385 4.350 -0.000 0.000 0.304 21 T C 0.618 175.317 174.700 -0.002 0.000 1.044 21 T CA 0.750 62.848 62.100 -0.002 0.000 1.141 21 T CB 0.147 69.014 68.868 -0.002 0.000 1.023 21 T HN 0.222 nan 8.240 nan 0.000 0.533 22 I N 3.724 124.293 120.570 -0.002 0.000 2.315 22 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 22 I C -0.378 175.738 176.117 -0.002 0.000 1.006 22 I CA -0.570 60.729 61.300 -0.002 0.000 1.265 22 I CB 0.854 38.853 38.000 -0.002 0.000 1.387 22 I HN 0.304 nan 8.210 nan 0.000 0.475 23 L N 7.373 128.595 121.223 -0.001 0.000 2.322 23 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 23 L C -0.387 176.482 176.870 -0.001 0.000 1.014 23 L CA -0.505 54.334 54.840 -0.001 0.000 0.815 23 L CB 1.961 44.020 42.059 -0.001 0.000 1.247 23 L HN 0.247 nan 8.230 nan 0.000 0.421 24 V N 3.534 123.447 119.914 -0.001 0.000 2.333 24 V HA 0.283 4.403 4.120 -0.000 0.000 0.274 24 V C 0.447 176.541 176.094 -0.001 0.000 1.028 24 V CA -0.813 61.486 62.300 -0.001 0.000 0.851 24 V CB 0.995 32.818 31.823 -0.001 0.000 1.000 24 V HN 0.591 nan 8.190 nan 0.000 0.456 25 K N 4.454 124.854 120.400 -0.001 0.000 3.006 25 K HA 0.519 4.839 4.320 -0.000 0.000 0.262 25 K C 0.669 177.268 176.600 -0.001 0.000 1.289 25 K CA 0.160 56.447 56.287 -0.001 0.000 1.245 25 K CB 0.351 32.850 32.500 -0.001 0.000 1.614 25 K HN 0.979 nan 8.250 nan 0.000 0.322 26 G N 0.356 109.155 108.800 -0.001 0.000 2.398 26 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.251 26 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.251 26 G C -1.342 173.558 174.900 -0.000 0.000 1.277 26 G CA -0.966 44.134 45.100 -0.000 0.000 0.927 26 G HN 0.221 nan 8.290 nan 0.000 0.477 27 N N -0.685 118.015 118.700 -0.000 0.000 2.399 27 N HA 0.484 5.224 4.740 -0.000 0.000 0.250 27 N C -0.660 174.850 175.510 -0.000 0.000 1.272 27 N CA -0.042 53.008 53.050 -0.000 0.000 0.928 27 N CB 1.922 40.409 38.487 -0.000 0.000 1.158 27 N HN 0.663 nan 8.380 nan 0.000 0.463 28 V N 0.177 120.091 119.914 -0.000 0.000 2.709 28 V HA 0.473 4.592 4.120 -0.000 0.000 0.308 28 V C -0.997 175.096 176.094 -0.001 0.000 1.062 28 V CA -0.343 61.957 62.300 -0.001 0.000 0.901 28 V CB 1.949 33.772 31.823 -0.001 0.000 1.003 28 V HN 0.705 nan 8.190 nan 0.000 0.425 29 T N 7.950 122.504 114.554 -0.001 0.000 2.840 29 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 29 T C -0.633 174.066 174.700 -0.002 0.000 0.991 29 T CA -0.131 61.968 62.100 -0.001 0.000 0.964 29 T CB 0.921 69.789 68.868 -0.001 0.000 0.954 29 T HN 0.503 nan 8.240 nan 0.000 0.438 30 I N 3.746 124.315 120.570 -0.002 0.000 2.545 30 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 30 I C -0.781 175.334 176.117 -0.004 0.000 1.040 30 I CA -1.076 60.222 61.300 -0.003 0.000 1.068 30 I CB 2.152 40.149 38.000 -0.004 0.000 1.251 30 I HN 0.483 nan 8.210 nan 0.000 0.424 31 I N 6.183 126.750 120.570 -0.004 0.000 2.418 31 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 31 I C -0.610 175.504 176.117 -0.005 0.000 1.008 31 I CA -0.843 60.454 61.300 -0.004 0.000 1.104 31 I CB 2.004 40.002 38.000 -0.004 0.000 1.264 31 I HN 0.142 nan 8.210 nan 0.000 0.438 32 V N 6.285 126.195 119.914 -0.007 0.000 2.350 32 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 32 V C 1.011 177.101 176.094 -0.008 0.000 1.028 32 V CA -0.324 61.972 62.300 -0.008 0.000 0.860 32 V CB 1.188 33.005 31.823 -0.010 0.000 0.990 32 V HN 0.787 nan 8.190 nan 0.000 0.453 33 E N 3.028 123.224 120.200 -0.007 0.000 2.150 33 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 33 E C 1.339 177.935 176.600 -0.007 0.000 0.985 33 E CA 1.095 57.491 56.400 -0.006 0.000 0.814 33 E CB 0.323 30.020 29.700 -0.005 0.000 0.752 33 E HN 0.883 nan 8.360 nan 0.000 0.466 34 G N 0.279 109.074 108.800 -0.008 0.000 3.099 34 G HA2 0.154 4.114 3.960 -0.000 0.000 0.151 34 G HA3 0.154 4.114 3.960 -0.000 0.000 0.151 34 G C -0.162 174.731 174.900 -0.012 0.000 1.265 34 G CA -0.579 44.515 45.100 -0.009 0.000 0.981 34 G HN -0.028 nan 8.290 nan 0.000 0.601 35 N N 0.530 119.222 118.700 -0.013 0.000 2.513 35 N HA 0.510 5.250 4.740 -0.000 0.000 0.274 35 N C -0.307 175.192 175.510 -0.019 0.000 1.189 35 N CA -0.024 53.016 53.050 -0.017 0.000 0.975 35 N CB 1.582 40.058 38.487 -0.018 0.000 1.157 35 N HN 0.588 nan 8.380 nan 0.000 0.465 36 A N 0.543 123.349 122.820 -0.023 0.000 2.304 36 A HA 0.350 4.670 4.320 -0.000 0.000 0.314 36 A C -0.912 176.653 177.584 -0.031 0.000 1.187 36 A CA -0.600 51.422 52.037 -0.025 0.000 0.810 36 A CB 0.522 19.507 19.000 -0.025 0.000 1.183 36 A HN 0.563 nan 8.150 nan 0.000 0.487 37 D N 2.711 123.094 120.400 -0.027 0.000 2.471 37 D HA 0.563 5.203 4.640 -0.000 0.000 0.245 37 D C -0.920 175.363 176.300 -0.028 0.000 1.116 37 D CA -0.010 53.972 54.000 -0.030 0.000 0.853 37 D CB 0.574 41.359 40.800 -0.025 0.000 1.123 37 D HN 0.397 nan 8.370 nan 0.000 0.540 38 I N 2.543 123.093 120.570 -0.033 0.000 2.509 38 I HA 0.381 4.550 4.170 -0.000 0.000 0.293 38 I C -0.230 175.871 176.117 -0.027 0.000 1.020 38 I CA -0.626 60.657 61.300 -0.027 0.000 1.088 38 I CB 2.395 40.378 38.000 -0.029 0.000 1.267 38 I HN 0.202 nan 8.210 nan 0.000 0.430 39 T N 5.102 119.644 114.554 -0.019 0.000 2.879 39 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 39 T C -0.587 174.107 174.700 -0.010 0.000 0.993 39 T CA -0.441 61.650 62.100 -0.016 0.000 0.975 39 T CB 1.999 70.859 68.868 -0.013 0.000 0.981 39 T HN 0.168 nan 8.240 nan 0.000 0.439 40 V N 4.375 124.284 119.914 -0.008 0.000 2.448 40 V HA 0.381 4.500 4.120 -0.000 0.000 0.295 40 V C 0.868 176.961 176.094 -0.001 0.000 1.025 40 V CA -0.730 61.568 62.300 -0.004 0.000 0.859 40 V CB 1.783 33.605 31.823 -0.001 0.000 0.988 40 V HN 0.830 nan 8.190 nan 0.000 0.431 41 K N 2.485 122.884 120.400 -0.001 0.000 2.361 41 K HA 0.216 4.535 4.320 -0.000 0.000 0.196 41 K C 1.215 177.815 176.600 0.001 0.000 1.039 41 K CA 0.664 56.951 56.287 0.000 0.000 1.001 41 K CB 0.603 33.102 32.500 -0.001 0.000 0.795 41 K HN 0.843 nan 8.250 nan 0.000 0.495 42 G N 0.711 109.511 108.800 0.001 0.000 3.075 42 G HA2 0.090 4.050 3.960 -0.000 0.000 0.156 42 G HA3 0.090 4.050 3.960 -0.000 0.000 0.156 42 G C -0.666 174.236 174.900 0.003 0.000 1.403 42 G CA -0.425 44.676 45.100 0.001 0.000 1.033 42 G HN -0.049 nan 8.290 nan 0.000 0.589 43 D N 0.550 120.951 120.400 0.001 0.000 2.253 43 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 43 D C -0.029 176.272 176.300 0.002 0.000 1.049 43 D CA 0.137 54.138 54.000 0.002 0.000 0.929 43 D CB 1.714 42.513 40.800 -0.002 0.000 1.176 43 D HN 0.454 nan 8.370 nan 0.000 0.437 44 A N 0.824 123.647 122.820 0.005 0.000 2.343 44 A HA 0.674 4.994 4.320 -0.000 0.000 0.316 44 A C -0.271 177.315 177.584 0.002 0.000 1.104 44 A CA -0.641 51.400 52.037 0.006 0.000 0.768 44 A CB 1.001 20.009 19.000 0.014 0.000 1.213 44 A HN 0.508 nan 8.150 nan 0.000 0.456 45 T N -0.580 113.974 114.554 -0.001 0.000 2.881 45 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 45 T C -0.479 174.219 174.700 -0.004 0.000 1.000 45 T CA -0.541 61.555 62.100 -0.007 0.000 0.978 45 T CB 1.575 70.437 68.868 -0.011 0.000 0.997 45 T HN 0.480 nan 8.240 nan 0.000 0.443 46 T N 3.177 117.728 114.554 -0.005 0.000 2.876 46 T HA 0.680 5.029 4.350 -0.000 0.000 0.289 46 T C -1.336 173.360 174.700 -0.007 0.000 1.014 46 T CA -0.710 61.390 62.100 -0.001 0.000 0.986 46 T CB 1.512 70.384 68.868 0.007 0.000 1.021 46 T HN 0.767 nan 8.240 nan 0.000 0.458 47 L N 3.667 124.887 121.223 -0.004 0.000 2.409 47 L HA 0.803 5.143 4.340 -0.000 0.000 0.272 47 L C -1.541 175.328 176.870 -0.001 0.000 0.980 47 L CA -0.581 54.255 54.840 -0.005 0.000 0.826 47 L CB 1.692 43.748 42.059 -0.006 0.000 1.268 47 L HN 0.460 nan 8.230 nan 0.000 0.407 48 V N 5.346 125.260 119.914 -0.000 0.000 2.409 48 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 48 V C 0.687 176.782 176.094 0.002 0.000 1.020 48 V CA -0.360 61.942 62.300 0.002 0.000 0.848 48 V CB 1.328 33.154 31.823 0.006 0.000 0.990 48 V HN 0.891 nan 8.190 nan 0.000 0.430 49 E N 2.880 123.080 120.200 0.001 0.000 2.216 49 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 49 E C 1.359 177.960 176.600 0.002 0.000 0.988 49 E CA 0.906 57.306 56.400 0.001 0.000 0.834 49 E CB 0.412 30.113 29.700 0.001 0.000 0.772 49 E HN 0.862 nan 8.360 nan 0.000 0.479 50 G N 0.589 109.390 108.800 0.002 0.000 3.075 50 G HA2 0.136 4.096 3.960 -0.000 0.000 0.156 50 G HA3 0.136 4.096 3.960 -0.000 0.000 0.156 50 G C -0.018 174.883 174.900 0.001 0.000 1.403 50 G CA -0.517 44.584 45.100 0.001 0.000 1.033 50 G HN -0.039 nan 8.290 nan 0.000 0.589 51 N N 0.482 119.182 118.700 0.000 0.000 2.515 51 N HA 0.312 5.052 4.740 -0.000 0.000 0.279 51 N C -0.594 174.918 175.510 0.002 0.000 1.164 51 N CA -0.062 52.988 53.050 -0.001 0.000 0.982 51 N CB 1.747 40.232 38.487 -0.003 0.000 1.170 51 N HN 0.489 nan 8.380 nan 0.000 0.474 52 Q N 0.368 120.170 119.800 0.003 0.000 2.340 52 Q HA 0.448 4.788 4.340 -0.000 0.000 0.268 52 Q C -1.440 174.565 176.000 0.009 0.000 1.031 52 Q CA -0.519 55.290 55.803 0.011 0.000 0.804 52 Q CB 1.099 29.849 28.738 0.020 0.000 1.286 52 Q HN 0.478 nan 8.270 nan 0.000 0.448 53 T N 3.798 118.359 114.554 0.012 0.000 2.949 53 T HA 0.456 4.806 4.350 -0.000 0.000 0.300 53 T C -1.053 173.659 174.700 0.019 0.000 0.988 53 T CA -0.818 61.287 62.100 0.009 0.000 0.993 53 T CB 0.673 69.542 68.868 0.002 0.000 0.984 53 T HN 0.484 nan 8.240 nan 0.000 0.442 54 N N 2.161 120.878 118.700 0.028 0.000 2.372 54 N HA 0.552 5.292 4.740 -0.000 0.000 0.285 54 N C -0.950 174.581 175.510 0.034 0.000 1.008 54 N CA -0.472 52.602 53.050 0.041 0.000 0.880 54 N CB 2.194 40.726 38.487 0.075 0.000 1.239 54 N HN 0.446 nan 8.380 nan 0.000 0.484 55 T N 0.737 115.306 114.554 0.026 0.000 2.848 55 T HA 0.516 4.865 4.350 -0.000 0.000 0.285 55 T C -0.402 174.309 174.700 0.019 0.000 0.995 55 T CA -0.480 61.632 62.100 0.020 0.000 0.970 55 T CB 1.741 70.617 68.868 0.012 0.000 0.976 55 T HN 0.053 nan 8.240 nan 0.000 0.441 56 V N 3.617 123.543 119.914 0.021 0.000 2.577 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 56 V C 0.195 176.297 176.094 0.014 0.000 1.042 56 V CA -0.884 61.425 62.300 0.015 0.000 0.872 56 V CB 2.030 33.865 31.823 0.021 0.000 0.998 56 V HN 0.790 nan 8.190 nan 0.000 0.423 57 N N 2.592 121.296 118.700 0.007 0.000 2.373 57 N HA 0.116 4.856 4.740 -0.000 0.000 0.181 57 N C 0.940 176.454 175.510 0.008 0.000 1.082 57 N CA 0.837 53.892 53.050 0.008 0.000 0.885 57 N CB 0.968 39.457 38.487 0.004 0.000 0.977 57 N HN 0.799 nan 8.380 nan 0.000 0.462 58 G N 0.056 108.859 108.800 0.006 0.000 3.227 58 G HA2 0.210 4.170 3.960 -0.000 0.000 0.171 58 G HA3 0.210 4.170 3.960 -0.000 0.000 0.171 58 G C -0.065 174.843 174.900 0.012 0.000 1.463 58 G CA -0.242 44.861 45.100 0.006 0.000 1.016 58 G HN 0.051 nan 8.290 nan 0.000 0.594 59 N N -0.358 118.348 118.700 0.010 0.000 2.430 59 N HA 0.498 5.238 4.740 -0.000 0.000 0.298 59 N C -1.373 174.146 175.510 0.015 0.000 1.130 59 N CA -0.437 52.625 53.050 0.020 0.000 0.894 59 N CB 2.373 40.871 38.487 0.019 0.000 1.209 59 N HN 0.277 nan 8.380 nan 0.000 0.503 60 L N 0.567 121.814 121.223 0.039 0.000 2.305 60 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 60 L C -0.736 176.172 176.870 0.064 0.000 1.013 60 L CA -0.083 54.779 54.840 0.037 0.000 0.819 60 L CB 1.213 43.337 42.059 0.109 0.000 1.227 60 L HN 0.358 nan 8.230 nan 0.000 0.417 61 S N 4.315 120.007 115.700 -0.015 0.000 2.561 61 S HA 0.565 5.034 4.470 -0.000 0.000 0.303 61 S C -1.580 172.997 174.600 -0.039 0.000 1.110 61 S CA -0.298 57.919 58.200 0.030 0.000 1.034 61 S CB 0.728 63.930 63.200 0.003 0.000 1.010 61 S HN 0.598 nan 8.310 nan 0.000 0.482 62 W N 2.617 123.951 121.300 0.056 0.000 2.587 62 W HA 0.514 5.174 4.660 -0.000 0.000 0.324 62 W C -0.335 176.215 176.519 0.051 0.000 1.040 62 W CA -0.652 56.729 57.345 0.060 0.000 1.222 62 W CB 1.305 30.818 29.460 0.089 0.000 1.381 62 W HN 0.372 nan 8.180 nan 0.000 0.483 63 K N 2.972 123.533 120.400 0.267 0.000 2.502 63 K HA 0.645 4.964 4.320 -0.000 0.000 0.254 63 K C -1.291 175.425 176.600 0.194 0.000 0.947 63 K CA -0.857 55.541 56.287 0.186 0.000 0.834 63 K CB 2.299 34.859 32.500 0.101 0.000 1.112 63 K HN 0.122 nan 8.250 nan 0.000 0.427 64 V N 2.463 122.479 119.914 0.170 0.000 2.443 64 V HA 0.284 4.404 4.120 -0.000 0.000 0.293 64 V C 0.584 176.728 176.094 0.083 0.000 1.021 64 V CA -0.512 61.871 62.300 0.139 0.000 0.848 64 V CB 1.402 33.299 31.823 0.122 0.000 0.998 64 V HN 1.000 nan 8.190 nan 0.000 0.424 65 A N 3.838 126.697 122.820 0.065 0.000 1.930 65 A HA 0.333 4.653 4.320 -0.000 0.000 0.215 65 A C 1.521 179.124 177.584 0.032 0.000 1.176 65 A CA 1.346 53.410 52.037 0.045 0.000 0.632 65 A CB -0.306 18.716 19.000 0.037 0.000 0.819 65 A HN 0.923 nan 8.150 nan 0.000 0.445 66 G N -0.882 107.935 108.800 0.028 0.000 2.829 66 G HA2 0.416 4.376 3.960 -0.000 0.000 0.173 66 G HA3 0.416 4.376 3.960 -0.000 0.000 0.173 66 G C 0.386 175.291 174.900 0.009 0.000 1.476 66 G CA 0.513 45.621 45.100 0.014 0.000 1.072 66 G HN 0.565 nan 8.290 nan 0.000 0.577 67 T N -2.350 112.201 114.554 -0.005 0.000 2.899 67 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 67 T C -0.441 174.242 174.700 -0.028 0.000 1.004 67 T CA -0.605 61.486 62.100 -0.014 0.000 1.043 67 T CB 1.738 70.593 68.868 -0.021 0.000 1.013 67 T HN 0.309 nan 8.240 nan 0.000 0.518 68 V N 1.648 121.546 119.914 -0.028 0.000 2.459 68 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 68 V C -0.635 175.438 176.094 -0.035 0.000 1.029 68 V CA -0.668 61.599 62.300 -0.054 0.000 0.874 68 V CB 1.557 33.381 31.823 0.002 0.000 0.985 68 V HN 1.117 nan 8.190 nan 0.000 0.438 69 D N 2.872 123.198 120.400 -0.123 0.000 2.757 69 D HA 0.550 5.190 4.640 -0.000 0.000 0.249 69 D C -1.647 174.541 176.300 -0.186 0.000 1.168 69 D CA -0.214 53.745 54.000 -0.069 0.000 0.870 69 D CB 1.350 42.108 40.800 -0.069 0.000 1.411 69 D HN 0.402 nan 8.370 nan 0.000 0.525 70 W N 2.652 123.945 121.300 -0.013 0.000 2.532 70 W HA 0.350 5.009 4.660 -0.000 0.000 0.321 70 W C -0.687 175.858 176.519 0.042 0.000 1.037 70 W CA -0.782 56.591 57.345 0.047 0.000 1.220 70 W CB 1.690 31.248 29.460 0.163 0.000 1.361 70 W HN 0.207 nan 8.180 nan 0.000 0.468 71 D N 3.088 123.621 120.400 0.222 0.000 2.462 71 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 71 D C -1.588 174.822 176.300 0.182 0.000 1.122 71 D CA -0.366 53.730 54.000 0.160 0.000 0.864 71 D CB 1.295 42.139 40.800 0.072 0.000 1.098 71 D HN 0.082 nan 8.370 nan 0.000 0.541 72 V N 4.196 124.238 119.914 0.214 0.000 2.378 72 V HA 0.473 4.593 4.120 -0.000 0.000 0.288 72 V C 1.539 177.711 176.094 0.129 0.000 1.016 72 V CA -0.387 62.036 62.300 0.207 0.000 0.840 72 V CB 1.554 33.562 31.823 0.309 0.000 0.994 72 V HN 0.697 nan 8.190 nan 0.000 0.431 73 G N 3.532 112.385 108.800 0.090 0.000 2.402 73 G HA2 0.120 4.079 3.960 -0.000 0.000 0.216 73 G HA3 0.120 4.079 3.960 -0.000 0.000 0.216 73 G C 0.773 175.708 174.900 0.059 0.000 1.162 73 G CA 0.844 45.981 45.100 0.061 0.000 0.777 73 G HN 0.852 nan 8.290 nan 0.000 0.539 74 G N -0.612 108.225 108.800 0.063 0.000 2.857 74 G HA2 0.456 4.416 3.960 -0.000 0.000 0.217 74 G HA3 0.456 4.416 3.960 -0.000 0.000 0.217 74 G C -1.227 173.718 174.900 0.075 0.000 1.357 74 G CA -0.447 44.684 45.100 0.053 0.000 1.033 74 G HN 0.037 nan 8.290 nan 0.000 0.571 75 D N -0.093 120.344 120.400 0.060 0.000 2.424 75 D HA 0.131 4.770 4.640 -0.000 0.000 0.244 75 D C -0.536 175.835 176.300 0.119 0.000 1.134 75 D CA 0.112 54.162 54.000 0.083 0.000 0.881 75 D CB 0.915 41.746 40.800 0.052 0.000 1.191 75 D HN 0.222 nan 8.370 nan 0.000 0.445 76 W N 2.910 124.181 121.300 -0.048 0.000 2.391 76 W HA 0.315 4.975 4.660 -0.000 0.000 0.311 76 W C -1.078 175.399 176.519 -0.070 0.000 1.087 76 W CA -0.457 56.841 57.345 -0.078 0.000 1.209 76 W CB 1.066 30.454 29.460 -0.120 0.000 1.273 76 W HN 0.089 nan 8.180 nan 0.000 0.482 77 T N 5.828 120.463 114.554 0.133 0.000 2.841 77 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 77 T C -0.786 173.975 174.700 0.101 0.000 0.991 77 T CA -0.564 61.611 62.100 0.125 0.000 0.966 77 T CB 2.053 70.936 68.868 0.025 0.000 0.962 77 T HN 0.443 nan 8.240 nan 0.000 0.438 78 E N 1.724 122.024 120.200 0.166 0.000 2.366 78 E HA 0.684 5.034 4.350 -0.000 0.000 0.278 78 E C -1.616 175.029 176.600 0.075 0.000 0.923 78 E CA -1.239 55.233 56.400 0.120 0.000 0.761 78 E CB 2.303 32.149 29.700 0.242 0.000 1.231 78 E HN 0.278 nan 8.360 nan 0.000 0.443 79 K N 2.285 122.714 120.400 0.048 0.000 2.468 79 K HA 0.530 4.849 4.320 -0.000 0.000 0.252 79 K C -0.707 175.913 176.600 0.034 0.000 0.932 79 K CA -0.907 55.401 56.287 0.034 0.000 0.794 79 K CB 2.024 34.537 32.500 0.022 0.000 1.241 79 K HN 0.683 nan 8.250 nan 0.000 0.428 80 M N -0.336 119.283 119.600 0.031 0.000 2.773 80 M HA 0.487 4.966 4.480 -0.000 0.000 0.270 80 M C -0.838 175.476 176.300 0.023 0.000 1.238 80 M CA -0.524 54.794 55.300 0.030 0.000 0.832 80 M CB 0.860 33.483 32.600 0.039 0.000 1.672 80 M HN 0.533 nan 8.290 nan 0.000 0.480 81 A N 1.176 124.010 122.820 0.023 0.000 1.930 81 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 81 A C 0.919 178.513 177.584 0.016 0.000 1.176 81 A CA 1.733 53.781 52.037 0.018 0.000 0.632 81 A CB -0.392 18.619 19.000 0.018 0.000 0.819 81 A HN 1.391 nan 8.150 nan 0.000 0.445 82 S N -2.769 112.942 115.700 0.019 0.000 2.588 82 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 82 S C -0.969 173.641 174.600 0.018 0.000 1.157 82 S CA -0.556 57.653 58.200 0.015 0.000 0.824 82 S CB 1.139 64.347 63.200 0.012 0.000 1.126 82 S HN 0.594 nan 8.310 nan 0.000 0.464 83 M N 2.108 121.715 119.600 0.012 0.000 2.321 83 M HA 0.747 5.227 4.480 -0.000 0.000 0.315 83 M C -1.076 175.228 176.300 0.007 0.000 1.052 83 M CA -0.226 55.082 55.300 0.013 0.000 0.936 83 M CB 1.981 34.585 32.600 0.006 0.000 1.639 83 M HN 0.854 nan 8.290 nan 0.000 0.433 84 S N 3.068 118.778 115.700 0.018 0.000 2.756 84 S HA 0.734 5.203 4.470 -0.000 0.000 0.303 84 S C -1.530 173.090 174.600 0.033 0.000 1.135 84 S CA -0.449 57.760 58.200 0.014 0.000 1.066 84 S CB 0.769 63.980 63.200 0.018 0.000 1.008 84 S HN 0.785 nan 8.310 nan 0.000 0.482 85 S N 5.967 121.684 115.700 0.029 0.000 2.745 85 S HA 0.603 5.072 4.470 -0.000 0.000 0.283 85 S C -0.997 173.682 174.600 0.133 0.000 1.170 85 S CA -0.583 57.680 58.200 0.105 0.000 1.119 85 S CB -0.080 63.214 63.200 0.156 0.000 1.035 85 S HN 0.728 nan 8.310 nan 0.000 0.483 86 I N 4.254 124.905 120.570 0.135 0.000 2.418 86 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 86 I C 0.081 176.292 176.117 0.158 0.000 1.008 86 I CA -0.550 60.824 61.300 0.125 0.000 1.104 86 I CB 2.256 40.293 38.000 0.061 0.000 1.264 86 I HN 0.634 nan 8.210 nan 0.000 0.438 87 S N 3.002 118.830 115.700 0.213 0.000 2.509 87 S HA 0.367 4.836 4.470 -0.000 0.000 0.297 87 S C 0.674 175.330 174.600 0.092 0.000 1.118 87 S CA -0.676 57.608 58.200 0.140 0.000 1.074 87 S CB 1.908 65.195 63.200 0.145 0.000 1.038 87 S HN 0.550 nan 8.310 nan 0.000 0.498 88 S N 2.183 117.917 115.700 0.057 0.000 2.368 88 S HA 0.096 4.565 4.470 -0.000 0.000 0.225 88 S C 1.285 175.911 174.600 0.042 0.000 1.030 88 S CA 1.359 59.585 58.200 0.043 0.000 0.999 88 S CB -0.629 62.589 63.200 0.030 0.000 0.844 88 S HN 0.964 nan 8.310 nan 0.000 0.459 89 G N 0.069 108.893 108.800 0.041 0.000 3.194 89 G HA2 0.480 4.439 3.960 -0.000 0.000 0.160 89 G HA3 0.480 4.439 3.960 -0.000 0.000 0.160 89 G C -0.938 173.995 174.900 0.055 0.000 1.267 89 G CA -0.620 44.502 45.100 0.037 0.000 0.962 89 G HN 0.254 nan 8.290 nan 0.000 0.612 90 Q N -0.668 119.154 119.800 0.037 0.000 2.364 90 Q HA 0.417 4.757 4.340 -0.000 0.000 0.267 90 Q C -1.523 174.516 176.000 0.064 0.000 0.999 90 Q CA 0.358 56.192 55.803 0.051 0.000 0.886 90 Q CB 1.140 29.889 28.738 0.018 0.000 1.243 90 Q HN 0.470 nan 8.270 nan 0.000 0.415 91 Y N 0.826 121.116 120.300 -0.016 0.000 2.326 91 Y HA 0.401 4.951 4.550 -0.000 0.000 0.329 91 Y C -0.990 174.890 175.900 -0.032 0.000 0.973 91 Y CA -0.477 57.607 58.100 -0.026 0.000 1.162 91 Y CB 1.565 40.010 38.460 -0.025 0.000 1.147 91 Y HN 0.523 nan 8.280 nan 0.000 0.456 92 T N 7.204 121.763 114.554 0.008 0.000 2.841 92 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 92 T C -0.823 173.882 174.700 0.007 0.000 0.991 92 T CA -0.464 61.655 62.100 0.032 0.000 0.966 92 T CB 0.936 69.787 68.868 -0.028 0.000 0.962 92 T HN 0.460 nan 8.240 nan 0.000 0.438 93 I N 2.547 123.143 120.570 0.044 0.000 2.608 93 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 93 I C -0.881 175.216 176.117 -0.033 0.000 1.049 93 I CA -0.625 60.674 61.300 -0.002 0.000 1.063 93 I CB 2.213 40.228 38.000 0.025 0.000 1.248 93 I HN 0.509 nan 8.210 nan 0.000 0.424 94 D N 2.697 123.067 120.400 -0.051 0.000 2.655 94 D HA 0.789 5.428 4.640 -0.000 0.000 0.229 94 D C -0.946 175.322 176.300 -0.052 0.000 1.229 94 D CA -0.099 53.871 54.000 -0.050 0.000 0.807 94 D CB 2.586 43.362 40.800 -0.040 0.000 1.514 94 D HN 0.743 nan 8.370 nan 0.000 0.444 95 G N -0.825 107.947 108.800 -0.048 0.000 2.559 95 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 95 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 95 G C 0.473 175.353 174.900 -0.035 0.000 1.424 95 G CA 0.076 45.151 45.100 -0.041 0.000 0.786 95 G HN 0.422 nan 8.290 nan 0.000 0.485 96 S N -0.935 114.749 115.700 -0.027 0.000 2.428 96 S HA 0.155 4.624 4.470 -0.000 0.000 0.230 96 S C 0.969 175.554 174.600 -0.026 0.000 1.014 96 S CA 0.588 58.775 58.200 -0.022 0.000 0.957 96 S CB 0.008 63.199 63.200 -0.015 0.000 0.784 96 S HN 0.574 nan 8.310 nan 0.000 0.499 97 R N -0.336 120.146 120.500 -0.029 0.000 2.698 97 R HA 0.697 5.037 4.340 -0.000 0.000 0.275 97 R C -1.607 174.667 176.300 -0.043 0.000 1.001 97 R CA -0.584 55.496 56.100 -0.033 0.000 0.896 97 R CB 1.863 32.149 30.300 -0.024 0.000 1.218 97 R HN 0.200 nan 8.270 nan 0.000 0.462 98 I N 1.371 121.908 120.570 -0.056 0.000 2.478 98 I HA 0.277 4.446 4.170 -0.000 0.000 0.287 98 I C -1.267 174.810 176.117 -0.066 0.000 1.042 98 I CA -0.618 60.640 61.300 -0.071 0.000 1.067 98 I CB 2.345 40.282 38.000 -0.105 0.000 1.233 98 I HN 0.473 nan 8.210 nan 0.000 0.431 99 D N 7.020 127.389 120.400 -0.052 0.000 2.492 99 D HA 0.537 5.176 4.640 -0.000 0.000 0.248 99 D C -0.832 175.444 176.300 -0.040 0.000 1.101 99 D CA -0.206 53.771 54.000 -0.040 0.000 0.840 99 D CB 1.877 42.662 40.800 -0.026 0.000 1.209 99 D HN 0.172 nan 8.370 nan 0.000 0.524 100 I N 1.953 122.501 120.570 -0.038 0.000 2.410 100 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 100 I C 1.047 177.155 176.117 -0.015 0.000 1.009 100 I CA -0.689 60.591 61.300 -0.034 0.000 1.111 100 I CB 1.120 39.096 38.000 -0.041 0.000 1.262 100 I HN 0.680 nan 8.210 nan 0.000 0.443 101 G N 4.683 113.476 108.800 -0.012 0.000 2.338 101 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 101 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 101 G C 0.724 175.623 174.900 -0.001 0.000 1.040 101 G CA 0.675 45.772 45.100 -0.004 0.000 1.004 101 G HN 0.793 nan 8.290 nan 0.000 0.509 102 S N -3.718 111.980 115.700 -0.004 0.000 3.146 102 S HA -0.250 4.220 4.470 -0.000 0.000 0.285 102 S C 0.785 175.386 174.600 0.001 0.000 1.293 102 S CA 1.216 59.415 58.200 -0.002 0.000 1.137 102 S CB -1.038 62.162 63.200 0.001 0.000 1.357 102 S HN 1.598 nan 8.310 nan 0.000 0.678 103 V N 0.634 120.549 119.914 0.003 0.000 2.513 103 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 103 V C 1.032 177.127 176.094 0.002 0.000 1.035 103 V CA -0.456 61.850 62.300 0.010 0.000 0.889 103 V CB 1.921 33.760 31.823 0.028 0.000 0.988 103 V HN 0.324 nan 8.190 nan 0.000 0.440 104 E N 3.011 123.213 120.200 0.002 0.000 2.110 104 E HA 0.238 4.587 4.350 -0.000 0.000 0.194 104 E C 1.166 177.766 176.600 0.000 0.000 0.944 104 E CA 0.488 56.881 56.400 -0.012 0.000 0.899 104 E CB 0.236 29.929 29.700 -0.013 0.000 0.907 104 E HN 0.819 nan 8.360 nan 0.000 0.473 105 G N 0.717 109.532 108.800 0.026 0.000 2.349 105 G HA2 0.267 4.226 3.960 -0.000 0.000 0.281 105 G HA3 0.267 4.226 3.960 -0.000 0.000 0.281 105 G C -0.444 174.545 174.900 0.147 0.000 1.182 105 G CA -0.178 44.961 45.100 0.065 0.000 0.899 105 G HN 0.182 nan 8.290 nan 0.000 0.455 106 Y N 2.444 122.732 120.300 -0.020 0.000 3.136 106 Y HA 0.811 5.360 4.550 -0.000 0.000 0.366 106 Y C -0.231 175.662 175.900 -0.010 0.000 1.255 106 Y CA -2.733 55.361 58.100 -0.009 0.000 1.071 106 Y CB 0.551 39.012 38.460 0.002 0.000 1.301 106 Y HN 0.374 nan 8.280 nan 0.000 0.848 107 I N 1.954 122.173 120.570 -0.585 0.000 2.649 107 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 107 I C -2.676 173.080 176.117 -0.602 0.000 1.222 107 I CA -2.028 59.005 61.300 -0.445 0.000 1.046 107 I CB 2.145 40.039 38.000 -0.176 0.000 1.272 107 I HN 0.411 nan 8.210 nan 0.000 0.425 108 P HA 0.143 nan 4.420 nan 0.000 0.273 108 P C -0.432 176.926 177.300 0.095 0.000 1.250 108 P CA -0.252 62.811 63.100 -0.060 0.000 0.793 108 P CB 0.852 32.605 31.700 0.088 0.000 1.011 109 E N 0.042 120.238 120.200 -0.006 0.000 2.418 109 E HA 0.332 4.682 4.350 -0.000 0.000 0.261 109 E C -0.366 176.078 176.600 -0.260 0.000 1.070 109 E CA -0.185 56.142 56.400 -0.122 0.000 0.931 109 E CB 0.143 29.770 29.700 -0.121 0.000 0.954 109 E HN 0.518 nan 8.360 nan 0.000 0.439 110 A N 4.315 126.690 122.820 -0.741 0.000 2.286 110 A HA 0.527 4.846 4.320 -0.000 0.000 0.286 110 A C -2.237 174.949 177.584 -0.664 0.000 1.097 110 A CA -1.547 49.786 52.037 -1.173 0.000 0.821 110 A CB -0.094 17.779 19.000 -1.878 0.000 1.076 110 A HN 0.632 nan 8.150 nan 0.000 0.490 111 P HA 0.059 nan 4.420 nan 0.000 0.260 111 P C 0.103 177.304 177.300 -0.165 0.000 1.185 111 P CA 0.274 63.157 63.100 -0.362 0.000 0.763 111 P CB 0.246 31.748 31.700 -0.330 0.000 0.776 112 R N 1.612 122.057 120.500 -0.092 0.000 2.328 112 R HA -0.014 4.325 4.340 -0.000 0.000 0.206 112 R C 0.072 176.387 176.300 0.026 0.000 0.990 112 R CA 0.152 56.230 56.100 -0.036 0.000 1.085 112 R CB -0.427 29.845 30.300 -0.048 0.000 0.998 112 R HN 0.635 nan 8.270 nan 0.000 0.484 113 D N -0.593 119.848 120.400 0.069 0.000 2.401 113 D HA -0.009 4.630 4.640 -0.000 0.000 0.254 113 D C 0.851 177.238 176.300 0.145 0.000 1.192 113 D CA -0.207 53.855 54.000 0.104 0.000 0.885 113 D CB 0.977 41.855 40.800 0.130 0.000 1.147 113 D HN 0.004 nan 8.370 nan 0.000 0.478 114 G N 2.566 111.416 108.800 0.083 0.000 3.297 114 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.225 114 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.225 114 G C 0.221 175.142 174.900 0.035 0.000 1.171 114 G CA -0.117 45.017 45.100 0.056 0.000 1.652 114 G HN 0.570 nan 8.290 nan 0.000 0.564 115 Q N -0.898 118.946 119.800 0.073 0.000 2.385 115 Q HA 0.689 5.029 4.340 -0.000 0.000 0.262 115 Q C -0.637 175.271 176.000 -0.155 0.000 1.050 115 Q CA -0.916 54.838 55.803 -0.081 0.000 0.903 115 Q CB 1.939 30.562 28.738 -0.191 0.000 1.325 115 Q HN 0.230 nan 8.270 nan 0.000 0.485 116 A N 1.105 123.741 122.820 -0.308 0.000 2.304 116 A HA 0.622 4.942 4.320 -0.000 0.000 0.323 116 A C -1.696 175.791 177.584 -0.162 0.000 1.195 116 A CA -0.263 51.664 52.037 -0.184 0.000 0.826 116 A CB 0.252 19.180 19.000 -0.121 0.000 1.184 116 A HN 0.568 nan 8.150 nan 0.000 0.496 117 Y N 0.657 121.051 120.300 0.156 0.000 2.524 117 Y HA 0.581 5.131 4.550 -0.000 0.000 0.344 117 Y C 0.398 176.473 175.900 0.292 0.000 1.012 117 Y CA -0.827 57.419 58.100 0.245 0.000 1.068 117 Y CB 2.264 40.826 38.460 0.169 0.000 1.249 117 Y HN 0.708 nan 8.280 nan 0.000 0.468 118 V N -0.711 119.519 119.914 0.526 0.000 3.001 118 V HA 0.674 4.793 4.120 -0.000 0.000 0.314 118 V C -0.573 175.728 176.094 0.345 0.000 1.099 118 V CA -1.426 61.125 62.300 0.418 0.000 0.989 118 V CB 1.966 33.922 31.823 0.221 0.000 1.040 118 V HN 0.679 nan 8.190 nan 0.000 0.434 119 R N 2.269 122.824 120.500 0.092 0.000 2.347 119 R HA 0.504 4.844 4.340 -0.000 0.000 0.304 119 R C -0.542 175.687 176.300 -0.120 0.000 1.072 119 R CA -0.119 55.835 56.100 -0.243 0.000 0.980 119 R CB 0.973 31.066 30.300 -0.346 0.000 0.986 119 R HN 0.983 nan 8.270 nan 0.000 0.448 120 K N 2.745 123.060 120.400 -0.143 0.000 2.695 120 K HA 0.112 4.432 4.320 -0.000 0.000 0.255 120 K C -1.171 175.376 176.600 -0.088 0.000 1.016 120 K CA -0.387 55.859 56.287 -0.069 0.000 0.928 120 K CB 0.702 33.202 32.500 -0.000 0.000 1.235 120 K HN 0.464 nan 8.250 nan 0.000 0.467 121 D N 4.153 124.504 120.400 -0.082 0.000 2.890 121 D HA -0.188 4.452 4.640 -0.000 0.000 0.226 121 D C 0.691 176.935 176.300 -0.095 0.000 1.207 121 D CA 2.240 56.196 54.000 -0.073 0.000 0.764 121 D CB -0.795 39.978 40.800 -0.044 0.000 0.948 121 D HN 1.226 nan 8.370 nan 0.000 0.404 122 G N 0.635 109.355 108.800 -0.133 0.000 2.175 122 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.265 122 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.265 122 G C 0.192 174.971 174.900 -0.202 0.000 0.979 122 G CA 1.055 46.065 45.100 -0.151 0.000 0.663 122 G HN 0.564 nan 8.290 nan 0.000 0.533 123 E N -1.722 118.339 120.200 -0.233 0.000 2.367 123 E HA 0.487 4.837 4.350 -0.000 0.000 0.273 123 E C -0.823 175.607 176.600 -0.283 0.000 0.903 123 E CA -1.142 55.126 56.400 -0.219 0.000 0.764 123 E CB 1.260 30.911 29.700 -0.082 0.000 1.252 123 E HN 0.246 nan 8.360 nan 0.000 0.446 124 W N 1.440 122.700 121.300 -0.067 0.000 2.316 124 W HA 0.418 5.078 4.660 -0.000 0.000 0.311 124 W C -0.236 176.311 176.519 0.046 0.000 1.217 124 W CA -0.315 57.006 57.345 -0.041 0.000 1.199 124 W CB 0.767 30.092 29.460 -0.225 0.000 1.202 124 W HN 0.123 nan 8.180 nan 0.000 0.528 125 V N 2.716 122.886 119.914 0.426 0.000 3.155 125 V HA 0.399 4.518 4.120 -0.000 0.000 0.313 125 V C -0.570 175.790 176.094 0.443 0.000 1.162 125 V CA -1.332 61.165 62.300 0.329 0.000 1.048 125 V CB 1.638 33.573 31.823 0.186 0.000 1.092 125 V HN 0.094 nan 8.190 nan 0.000 0.447 126 F N 1.356 121.396 119.950 0.150 0.000 2.456 126 F HA 0.344 4.871 4.527 -0.000 0.000 0.358 126 F C 0.525 176.317 175.800 -0.013 0.000 1.095 126 F CA -1.179 56.788 58.000 -0.055 0.000 1.216 126 F CB 0.684 39.627 39.000 -0.095 0.000 1.125 126 F HN 0.252 nan 8.300 nan 0.000 0.549 127 L N 3.907 125.220 121.223 0.150 0.000 3.314 127 L HA -0.073 4.267 4.340 -0.000 0.000 0.281 127 L C 0.678 177.555 176.870 0.011 0.000 1.427 127 L CA 0.663 55.535 54.840 0.053 0.000 1.172 127 L CB -1.119 40.930 42.059 -0.017 0.000 1.433 127 L HN 0.523 nan 8.230 nan 0.000 0.436 128 S N 0.000 115.738 115.700 0.063 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.227 58.200 0.045 0.000 1.107 128 S CB 0.000 63.255 63.200 0.091 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517