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_A 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 -0.001 0.000 1.382 17 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 17 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 18 G N 1.039 109.838 108.800 -0.001 0.000 2.507 18 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.205 18 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.205 18 G C -0.323 174.577 174.900 -0.001 0.000 0.996 18 G CA -0.101 44.998 45.100 -0.001 0.000 0.776 18 G HN 0.115 nan 8.290 nan 0.000 0.532 19 N N 0.300 118.999 118.700 -0.002 0.000 2.485 19 N HA 0.589 5.328 4.740 -0.000 0.000 0.280 19 N C 0.404 175.913 175.510 -0.002 0.000 1.205 19 N CA 0.147 53.196 53.050 -0.002 0.000 0.959 19 N CB 1.613 40.099 38.487 -0.002 0.000 1.206 19 N HN 0.253 nan 8.380 nan 0.000 0.545 20 G N -0.495 108.304 108.800 -0.002 0.000 2.451 20 G HA2 0.234 4.194 3.960 -0.000 0.000 0.303 20 G HA3 0.234 4.194 3.960 -0.000 0.000 0.303 20 G C -0.132 174.767 174.900 -0.002 0.000 1.166 20 G CA -0.249 44.850 45.100 -0.002 0.000 0.884 20 G HN 0.325 nan 8.290 nan 0.000 0.514 21 T N 0.782 115.335 114.554 -0.002 0.000 2.903 21 T HA -0.009 4.341 4.350 -0.000 0.000 0.299 21 T C 0.657 175.356 174.700 -0.002 0.000 1.041 21 T CA 0.806 62.905 62.100 -0.002 0.000 1.138 21 T CB 0.090 68.957 68.868 -0.002 0.000 1.040 21 T HN 0.231 nan 8.240 nan 0.000 0.524 22 I N 3.565 124.134 120.570 -0.002 0.000 2.342 22 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 22 I C -0.304 175.812 176.117 -0.001 0.000 1.010 22 I CA -0.551 60.748 61.300 -0.002 0.000 1.308 22 I CB 0.918 38.917 38.000 -0.002 0.000 1.400 22 I HN 0.308 nan 8.210 nan 0.000 0.488 23 L N 7.338 128.560 121.223 -0.001 0.000 2.341 23 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 23 L C -0.490 176.379 176.870 -0.001 0.000 1.005 23 L CA -0.489 54.351 54.840 -0.001 0.000 0.818 23 L CB 2.028 44.087 42.059 -0.001 0.000 1.259 23 L HN 0.242 nan 8.230 nan 0.000 0.418 24 V N 4.219 124.132 119.914 -0.001 0.000 2.347 24 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 24 V C 0.272 176.366 176.094 -0.001 0.000 1.021 24 V CA -0.886 61.413 62.300 -0.001 0.000 0.847 24 V CB 1.163 32.985 31.823 -0.001 0.000 0.990 24 V HN 0.544 nan 8.190 nan 0.000 0.444 25 K N 4.651 125.051 120.400 -0.001 0.000 3.006 25 K HA 0.519 4.839 4.320 -0.000 0.000 0.262 25 K C 0.562 177.161 176.600 -0.000 0.000 1.289 25 K CA 0.165 56.452 56.287 -0.001 0.000 1.245 25 K CB 0.650 33.150 32.500 -0.001 0.000 1.614 25 K HN 0.959 nan 8.250 nan 0.000 0.322 26 G N 0.584 109.384 108.800 -0.000 0.000 2.455 26 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.223 26 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.223 26 G C -1.262 173.638 174.900 -0.000 0.000 1.226 26 G CA -0.888 44.212 45.100 -0.000 0.000 0.948 26 G HN 0.220 nan 8.290 nan 0.000 0.478 27 N N -0.610 118.090 118.700 -0.000 0.000 2.424 27 N HA 0.507 5.246 4.740 -0.000 0.000 0.257 27 N C -0.667 174.842 175.510 -0.000 0.000 1.250 27 N CA -0.096 52.954 53.050 -0.000 0.000 0.946 27 N CB 1.951 40.438 38.487 0.000 0.000 1.175 27 N HN 0.644 nan 8.380 nan 0.000 0.477 28 V N 0.247 120.160 119.914 -0.000 0.000 2.656 28 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 28 V C -0.975 175.119 176.094 -0.000 0.000 1.051 28 V CA -0.304 61.996 62.300 -0.000 0.000 0.893 28 V CB 1.918 33.741 31.823 -0.001 0.000 0.999 28 V HN 0.698 nan 8.190 nan 0.000 0.426 29 T N 7.940 122.494 114.554 -0.001 0.000 2.840 29 T HA 0.652 5.002 4.350 -0.000 0.000 0.287 29 T C -0.708 173.991 174.700 -0.002 0.000 0.991 29 T CA -0.127 61.972 62.100 -0.001 0.000 0.964 29 T CB 0.985 69.852 68.868 -0.001 0.000 0.954 29 T HN 0.522 nan 8.240 nan 0.000 0.438 30 I N 3.634 124.203 120.570 -0.002 0.000 2.582 30 I HA 0.549 4.718 4.170 -0.000 0.000 0.292 30 I C -0.941 175.174 176.117 -0.003 0.000 1.066 30 I CA -1.031 60.267 61.300 -0.003 0.000 1.053 30 I CB 2.226 40.224 38.000 -0.004 0.000 1.241 30 I HN 0.492 nan 8.210 nan 0.000 0.421 31 I N 6.225 126.793 120.570 -0.004 0.000 2.447 31 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 31 I C -0.764 175.350 176.117 -0.005 0.000 1.023 31 I CA -0.837 60.460 61.300 -0.004 0.000 1.083 31 I CB 2.080 40.078 38.000 -0.003 0.000 1.245 31 I HN 0.112 nan 8.210 nan 0.000 0.434 32 V N 6.176 126.086 119.914 -0.007 0.000 2.347 32 V HA 0.214 4.333 4.120 -0.000 0.000 0.280 32 V C 0.952 177.042 176.094 -0.007 0.000 1.021 32 V CA -0.355 61.940 62.300 -0.008 0.000 0.847 32 V CB 1.259 33.076 31.823 -0.010 0.000 0.990 32 V HN 0.782 nan 8.190 nan 0.000 0.444 33 E N 3.051 123.247 120.200 -0.007 0.000 2.150 33 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 33 E C 1.355 177.951 176.600 -0.007 0.000 0.985 33 E CA 1.110 57.507 56.400 -0.006 0.000 0.814 33 E CB 0.312 30.009 29.700 -0.005 0.000 0.752 33 E HN 0.876 nan 8.360 nan 0.000 0.466 34 G N 0.423 109.218 108.800 -0.008 0.000 3.019 34 G HA2 0.149 4.109 3.960 -0.000 0.000 0.152 34 G HA3 0.149 4.109 3.960 -0.000 0.000 0.152 34 G C -0.128 174.764 174.900 -0.012 0.000 1.320 34 G CA -0.573 44.522 45.100 -0.009 0.000 1.013 34 G HN -0.031 nan 8.290 nan 0.000 0.593 35 N N 0.593 119.285 118.700 -0.013 0.000 2.513 35 N HA 0.515 5.254 4.740 -0.000 0.000 0.274 35 N C -0.331 175.168 175.510 -0.019 0.000 1.189 35 N CA -0.034 53.006 53.050 -0.017 0.000 0.975 35 N CB 1.611 40.087 38.487 -0.018 0.000 1.157 35 N HN 0.583 nan 8.380 nan 0.000 0.465 36 A N 0.922 123.728 122.820 -0.024 0.000 2.318 36 A HA 0.409 4.729 4.320 -0.000 0.000 0.317 36 A C -0.980 176.585 177.584 -0.031 0.000 1.159 36 A CA -0.719 51.303 52.037 -0.025 0.000 0.799 36 A CB 0.660 19.645 19.000 -0.026 0.000 1.194 36 A HN 0.508 nan 8.150 nan 0.000 0.479 37 D N 2.809 123.192 120.400 -0.028 0.000 2.471 37 D HA 0.452 5.092 4.640 -0.000 0.000 0.245 37 D C -0.840 175.443 176.300 -0.029 0.000 1.116 37 D CA 0.233 54.214 54.000 -0.031 0.000 0.853 37 D CB 1.502 42.286 40.800 -0.026 0.000 1.123 37 D HN 0.452 nan 8.370 nan 0.000 0.540 38 I N 1.377 121.926 120.570 -0.035 0.000 2.433 38 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 38 I C -0.005 176.095 176.117 -0.028 0.000 1.001 38 I CA -0.401 60.882 61.300 -0.029 0.000 1.119 38 I CB 2.219 40.200 38.000 -0.031 0.000 1.289 38 I HN 0.009 nan 8.210 nan 0.000 0.438 39 T N 5.290 119.832 114.554 -0.020 0.000 2.848 39 T HA 0.519 4.869 4.350 -0.000 0.000 0.285 39 T C -0.537 174.156 174.700 -0.011 0.000 0.995 39 T CA -0.470 61.620 62.100 -0.017 0.000 0.970 39 T CB 2.120 70.980 68.868 -0.014 0.000 0.976 39 T HN 0.171 nan 8.240 nan 0.000 0.441 40 V N 4.130 124.039 119.914 -0.008 0.000 2.487 40 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 40 V C 0.778 176.871 176.094 -0.002 0.000 1.028 40 V CA -0.746 61.551 62.300 -0.004 0.000 0.860 40 V CB 1.835 33.657 31.823 -0.002 0.000 0.991 40 V HN 0.834 nan 8.190 nan 0.000 0.427 41 K N 2.447 122.846 120.400 -0.001 0.000 2.361 41 K HA 0.231 4.551 4.320 -0.000 0.000 0.196 41 K C 1.153 177.753 176.600 0.001 0.000 1.039 41 K CA 0.680 56.967 56.287 -0.000 0.000 1.001 41 K CB 0.605 33.104 32.500 -0.001 0.000 0.795 41 K HN 0.837 nan 8.250 nan 0.000 0.495 42 G N 0.570 109.371 108.800 0.001 0.000 3.019 42 G HA2 0.108 4.068 3.960 -0.000 0.000 0.152 42 G HA3 0.108 4.068 3.960 -0.000 0.000 0.152 42 G C -0.747 174.155 174.900 0.003 0.000 1.320 42 G CA -0.478 44.622 45.100 0.001 0.000 1.013 42 G HN -0.064 nan 8.290 nan 0.000 0.593 43 D N 0.541 120.942 120.400 0.002 0.000 2.283 43 D HA 0.549 5.189 4.640 -0.000 0.000 0.248 43 D C 0.039 176.341 176.300 0.003 0.000 1.072 43 D CA 0.232 54.234 54.000 0.002 0.000 0.929 43 D CB 1.669 42.468 40.800 -0.001 0.000 1.182 43 D HN 0.466 nan 8.370 nan 0.000 0.433 44 A N 0.695 123.518 122.820 0.006 0.000 2.343 44 A HA 0.669 4.989 4.320 -0.000 0.000 0.316 44 A C -0.305 177.281 177.584 0.004 0.000 1.104 44 A CA -0.647 51.394 52.037 0.007 0.000 0.768 44 A CB 1.160 20.169 19.000 0.015 0.000 1.213 44 A HN 0.514 nan 8.150 nan 0.000 0.456 45 T N -0.706 113.849 114.554 0.000 0.000 2.921 45 T HA 0.762 5.112 4.350 -0.000 0.000 0.297 45 T C -0.560 174.139 174.700 -0.002 0.000 1.013 45 T CA -0.502 61.595 62.100 -0.005 0.000 0.990 45 T CB 1.581 70.443 68.868 -0.009 0.000 1.023 45 T HN 0.516 nan 8.240 nan 0.000 0.447 46 T N 3.321 117.872 114.554 -0.004 0.000 2.893 46 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 46 T C -1.437 173.260 174.700 -0.005 0.000 1.027 46 T CA -0.709 61.391 62.100 0.000 0.000 0.988 46 T CB 1.535 70.408 68.868 0.009 0.000 1.043 46 T HN 0.796 nan 8.240 nan 0.000 0.461 47 L N 3.719 124.940 121.223 -0.003 0.000 2.406 47 L HA 0.782 5.122 4.340 -0.000 0.000 0.272 47 L C -1.512 175.358 176.870 -0.000 0.000 0.980 47 L CA -0.590 54.248 54.840 -0.004 0.000 0.831 47 L CB 1.651 43.707 42.059 -0.005 0.000 1.253 47 L HN 0.461 nan 8.230 nan 0.000 0.406 48 V N 5.444 125.358 119.914 0.001 0.000 2.384 48 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 48 V C 0.721 176.816 176.094 0.002 0.000 1.020 48 V CA -0.359 61.943 62.300 0.003 0.000 0.850 48 V CB 1.258 33.085 31.823 0.007 0.000 0.987 48 V HN 0.878 nan 8.190 nan 0.000 0.436 49 E N 2.928 123.129 120.200 0.002 0.000 2.299 49 E HA 0.083 4.432 4.350 -0.000 0.000 0.193 49 E C 1.369 177.970 176.600 0.002 0.000 0.998 49 E CA 0.784 57.185 56.400 0.002 0.000 0.851 49 E CB 0.476 30.177 29.700 0.001 0.000 0.795 49 E HN 0.859 nan 8.360 nan 0.000 0.492 50 G N 0.790 109.591 108.800 0.002 0.000 2.945 50 G HA2 0.125 4.085 3.960 -0.000 0.000 0.156 50 G HA3 0.125 4.085 3.960 -0.000 0.000 0.156 50 G C 0.046 174.947 174.900 0.002 0.000 1.375 50 G CA -0.506 44.595 45.100 0.002 0.000 1.039 50 G HN -0.033 nan 8.290 nan 0.000 0.586 51 N N 0.426 119.127 118.700 0.001 0.000 2.509 51 N HA 0.313 5.053 4.740 -0.000 0.000 0.287 51 N C -0.616 174.896 175.510 0.003 0.000 1.121 51 N CA -0.110 52.940 53.050 -0.000 0.000 0.977 51 N CB 1.834 40.319 38.487 -0.003 0.000 1.167 51 N HN 0.501 nan 8.380 nan 0.000 0.476 52 Q N 0.390 120.192 119.800 0.004 0.000 2.333 52 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 52 Q C -1.417 174.589 176.000 0.010 0.000 1.012 52 Q CA -0.506 55.304 55.803 0.012 0.000 0.824 52 Q CB 1.087 29.838 28.738 0.021 0.000 1.290 52 Q HN 0.470 nan 8.270 nan 0.000 0.449 53 T N 3.793 118.355 114.554 0.013 0.000 2.937 53 T HA 0.424 4.774 4.350 -0.000 0.000 0.297 53 T C -1.205 173.507 174.700 0.021 0.000 0.991 53 T CA -0.688 61.418 62.100 0.010 0.000 0.990 53 T CB 0.752 69.622 68.868 0.003 0.000 0.991 53 T HN 0.636 nan 8.240 nan 0.000 0.440 54 N N 1.352 120.071 118.700 0.030 0.000 2.354 54 N HA 0.621 5.361 4.740 -0.000 0.000 0.287 54 N C -1.025 174.506 175.510 0.036 0.000 1.016 54 N CA -0.707 52.368 53.050 0.042 0.000 0.871 54 N CB 1.741 40.274 38.487 0.076 0.000 1.299 54 N HN 0.364 nan 8.380 nan 0.000 0.482 55 T N 1.231 115.802 114.554 0.027 0.000 2.848 55 T HA 0.497 4.846 4.350 -0.000 0.000 0.285 55 T C -0.793 173.920 174.700 0.021 0.000 0.995 55 T CA -0.490 61.623 62.100 0.022 0.000 0.970 55 T CB 1.499 70.376 68.868 0.014 0.000 0.976 55 T HN 0.046 nan 8.240 nan 0.000 0.441 56 V N 3.739 123.667 119.914 0.023 0.000 2.577 56 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 56 V C 0.227 176.330 176.094 0.015 0.000 1.042 56 V CA -0.876 61.434 62.300 0.017 0.000 0.872 56 V CB 1.994 33.830 31.823 0.023 0.000 0.998 56 V HN 0.780 nan 8.190 nan 0.000 0.423 57 N N 2.684 121.389 118.700 0.009 0.000 2.424 57 N HA 0.102 4.842 4.740 -0.000 0.000 0.178 57 N C 0.984 176.499 175.510 0.009 0.000 1.060 57 N CA 0.880 53.935 53.050 0.009 0.000 0.901 57 N CB 0.769 39.259 38.487 0.005 0.000 0.979 57 N HN 0.794 nan 8.380 nan 0.000 0.451 58 G N -0.007 108.797 108.800 0.007 0.000 3.227 58 G HA2 0.204 4.164 3.960 -0.000 0.000 0.171 58 G HA3 0.204 4.164 3.960 -0.000 0.000 0.171 58 G C -0.091 174.818 174.900 0.014 0.000 1.463 58 G CA -0.267 44.838 45.100 0.007 0.000 1.016 58 G HN 0.052 nan 8.290 nan 0.000 0.594 59 N N -0.264 118.443 118.700 0.011 0.000 2.466 59 N HA 0.484 5.224 4.740 -0.000 0.000 0.294 59 N C -1.320 174.199 175.510 0.016 0.000 1.129 59 N CA -0.436 52.627 53.050 0.021 0.000 0.931 59 N CB 2.380 40.879 38.487 0.020 0.000 1.193 59 N HN 0.268 nan 8.380 nan 0.000 0.500 60 L N 0.613 121.860 121.223 0.041 0.000 2.296 60 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 60 L C -0.614 176.294 176.870 0.064 0.000 1.023 60 L CA -0.047 54.817 54.840 0.040 0.000 0.812 60 L CB 1.228 43.354 42.059 0.112 0.000 1.223 60 L HN 0.364 nan 8.230 nan 0.000 0.421 61 S N 4.174 119.867 115.700 -0.010 0.000 2.561 61 S HA 0.547 5.016 4.470 -0.000 0.000 0.303 61 S C -1.597 172.978 174.600 -0.041 0.000 1.110 61 S CA -0.306 57.913 58.200 0.031 0.000 1.034 61 S CB 0.737 63.940 63.200 0.004 0.000 1.010 61 S HN 0.592 nan 8.310 nan 0.000 0.482 62 W N 2.760 124.094 121.300 0.056 0.000 2.532 62 W HA 0.495 5.155 4.660 -0.001 0.000 0.321 62 W C -0.185 176.363 176.519 0.049 0.000 1.037 62 W CA -0.631 56.749 57.345 0.059 0.000 1.220 62 W CB 1.232 30.745 29.460 0.089 0.000 1.361 62 W HN 0.344 nan 8.180 nan 0.000 0.468 63 K N 3.299 123.856 120.400 0.262 0.000 2.502 63 K HA 0.619 4.939 4.320 -0.000 0.000 0.254 63 K C -1.304 175.413 176.600 0.195 0.000 0.947 63 K CA -0.938 55.460 56.287 0.185 0.000 0.834 63 K CB 2.293 34.851 32.500 0.097 0.000 1.112 63 K HN 0.125 nan 8.250 nan 0.000 0.427 64 V N 2.419 122.435 119.914 0.171 0.000 2.443 64 V HA 0.223 4.342 4.120 -0.000 0.000 0.293 64 V C 0.710 176.853 176.094 0.082 0.000 1.021 64 V CA -0.487 61.895 62.300 0.137 0.000 0.848 64 V CB 1.322 33.216 31.823 0.119 0.000 0.998 64 V HN 0.994 nan 8.190 nan 0.000 0.424 65 A N 3.907 126.765 122.820 0.064 0.000 1.929 65 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 65 A C 1.550 179.153 177.584 0.032 0.000 1.176 65 A CA 1.477 53.540 52.037 0.044 0.000 0.628 65 A CB -0.359 18.663 19.000 0.035 0.000 0.816 65 A HN 0.927 nan 8.150 nan 0.000 0.444 66 G N -1.036 107.780 108.800 0.027 0.000 2.829 66 G HA2 0.420 4.380 3.960 -0.000 0.000 0.173 66 G HA3 0.420 4.380 3.960 -0.000 0.000 0.173 66 G C 0.401 175.305 174.900 0.007 0.000 1.476 66 G CA 0.518 45.626 45.100 0.013 0.000 1.072 66 G HN 0.582 nan 8.290 nan 0.000 0.577 67 T N -2.588 111.962 114.554 -0.006 0.000 2.902 67 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 67 T C -0.516 174.165 174.700 -0.032 0.000 0.992 67 T CA -0.616 61.474 62.100 -0.016 0.000 1.015 67 T CB 1.755 70.609 68.868 -0.023 0.000 1.044 67 T HN 0.332 nan 8.240 nan 0.000 0.520 68 V N 1.437 121.331 119.914 -0.034 0.000 2.495 68 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 68 V C -0.791 175.274 176.094 -0.048 0.000 1.031 68 V CA -0.685 61.575 62.300 -0.067 0.000 0.871 68 V CB 1.547 33.359 31.823 -0.017 0.000 0.988 68 V HN 1.113 nan 8.190 nan 0.000 0.432 69 D N 3.023 123.340 120.400 -0.138 0.000 2.757 69 D HA 0.565 5.205 4.640 -0.000 0.000 0.249 69 D C -1.608 174.579 176.300 -0.188 0.000 1.168 69 D CA -0.198 53.756 54.000 -0.077 0.000 0.870 69 D CB 1.411 42.167 40.800 -0.074 0.000 1.411 69 D HN 0.403 nan 8.370 nan 0.000 0.525 70 W N 2.564 123.856 121.300 -0.013 0.000 2.532 70 W HA 0.348 5.008 4.660 -0.000 0.000 0.321 70 W C -0.713 175.831 176.519 0.042 0.000 1.037 70 W CA -0.781 56.591 57.345 0.045 0.000 1.220 70 W CB 1.721 31.276 29.460 0.158 0.000 1.361 70 W HN 0.211 nan 8.180 nan 0.000 0.468 71 D N 3.056 123.594 120.400 0.231 0.000 2.462 71 D HA 0.417 5.056 4.640 -0.000 0.000 0.245 71 D C -1.611 174.799 176.300 0.184 0.000 1.122 71 D CA -0.372 53.727 54.000 0.165 0.000 0.864 71 D CB 1.327 42.174 40.800 0.078 0.000 1.098 71 D HN 0.077 nan 8.370 nan 0.000 0.541 72 V N 4.206 124.247 119.914 0.211 0.000 2.378 72 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 72 V C 1.536 177.704 176.094 0.124 0.000 1.016 72 V CA -0.366 62.054 62.300 0.200 0.000 0.840 72 V CB 1.563 33.564 31.823 0.296 0.000 0.994 72 V HN 0.708 nan 8.190 nan 0.000 0.431 73 G N 3.547 112.399 108.800 0.087 0.000 2.402 73 G HA2 0.120 4.080 3.960 -0.000 0.000 0.216 73 G HA3 0.120 4.080 3.960 -0.000 0.000 0.216 73 G C 0.765 175.698 174.900 0.056 0.000 1.162 73 G CA 0.830 45.965 45.100 0.059 0.000 0.777 73 G HN 0.852 nan 8.290 nan 0.000 0.539 74 G N -0.620 108.215 108.800 0.059 0.000 2.828 74 G HA2 0.457 4.416 3.960 -0.000 0.000 0.244 74 G HA3 0.457 4.416 3.960 -0.000 0.000 0.244 74 G C -1.240 173.701 174.900 0.069 0.000 1.365 74 G CA -0.464 44.666 45.100 0.049 0.000 1.041 74 G HN 0.032 nan 8.290 nan 0.000 0.560 75 D N -0.072 120.361 120.400 0.054 0.000 2.425 75 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 75 D C -0.494 175.870 176.300 0.107 0.000 1.147 75 D CA 0.126 54.171 54.000 0.076 0.000 0.879 75 D CB 0.842 41.671 40.800 0.047 0.000 1.179 75 D HN 0.227 nan 8.370 nan 0.000 0.456 76 W N 3.117 124.386 121.300 -0.052 0.000 2.361 76 W HA 0.316 4.976 4.660 -0.000 0.000 0.309 76 W C -1.070 175.404 176.519 -0.074 0.000 1.122 76 W CA -0.454 56.841 57.345 -0.084 0.000 1.208 76 W CB 0.971 30.354 29.460 -0.128 0.000 1.246 76 W HN 0.092 nan 8.180 nan 0.000 0.490 77 T N 5.861 120.494 114.554 0.131 0.000 2.848 77 T HA 0.375 4.725 4.350 -0.000 0.000 0.285 77 T C -0.787 173.976 174.700 0.106 0.000 0.995 77 T CA -0.562 61.617 62.100 0.132 0.000 0.970 77 T CB 2.174 71.060 68.868 0.029 0.000 0.976 77 T HN 0.451 nan 8.240 nan 0.000 0.441 78 E N 1.657 121.956 120.200 0.165 0.000 2.366 78 E HA 0.681 5.031 4.350 -0.000 0.000 0.278 78 E C -1.672 174.974 176.600 0.077 0.000 0.923 78 E CA -1.212 55.264 56.400 0.126 0.000 0.761 78 E CB 2.222 32.078 29.700 0.260 0.000 1.231 78 E HN 0.297 nan 8.360 nan 0.000 0.443 79 K N 2.251 122.682 120.400 0.052 0.000 2.498 79 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 79 K C -0.806 175.815 176.600 0.036 0.000 0.933 79 K CA -0.938 55.371 56.287 0.036 0.000 0.806 79 K CB 2.130 34.643 32.500 0.023 0.000 1.301 79 K HN 0.700 nan 8.250 nan 0.000 0.432 80 M N -0.360 119.259 119.600 0.031 0.000 2.682 80 M HA 0.461 4.941 4.480 -0.000 0.000 0.272 80 M C -0.922 175.392 176.300 0.024 0.000 1.232 80 M CA -0.480 54.839 55.300 0.031 0.000 0.849 80 M CB 0.979 33.603 32.600 0.041 0.000 1.695 80 M HN 0.554 nan 8.290 nan 0.000 0.481 81 A N 1.490 124.324 122.820 0.023 0.000 1.929 81 A HA 0.331 4.651 4.320 -0.000 0.000 0.216 81 A C 0.916 178.509 177.584 0.016 0.000 1.176 81 A CA 1.822 53.870 52.037 0.018 0.000 0.628 81 A CB -0.414 18.596 19.000 0.018 0.000 0.816 81 A HN 1.432 nan 8.150 nan 0.000 0.444 82 S N -2.811 112.900 115.700 0.019 0.000 2.565 82 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 82 S C -0.948 173.663 174.600 0.018 0.000 1.153 82 S CA -0.580 57.629 58.200 0.015 0.000 0.835 82 S CB 1.190 64.398 63.200 0.012 0.000 1.122 82 S HN 0.546 nan 8.310 nan 0.000 0.462 83 M N 2.174 121.781 119.600 0.012 0.000 2.321 83 M HA 0.738 5.218 4.480 -0.000 0.000 0.315 83 M C -1.011 175.293 176.300 0.008 0.000 1.052 83 M CA -0.243 55.065 55.300 0.013 0.000 0.936 83 M CB 1.965 34.568 32.600 0.006 0.000 1.639 83 M HN 0.853 nan 8.290 nan 0.000 0.433 84 S N 3.067 118.778 115.700 0.019 0.000 2.707 84 S HA 0.733 5.203 4.470 -0.000 0.000 0.312 84 S C -1.499 173.123 174.600 0.036 0.000 1.116 84 S CA -0.458 57.752 58.200 0.016 0.000 1.078 84 S CB 0.778 63.990 63.200 0.020 0.000 0.997 84 S HN 0.777 nan 8.310 nan 0.000 0.477 85 S N 5.905 121.626 115.700 0.035 0.000 2.745 85 S HA 0.619 5.089 4.470 -0.000 0.000 0.283 85 S C -1.009 173.679 174.600 0.147 0.000 1.170 85 S CA -0.589 57.681 58.200 0.116 0.000 1.119 85 S CB -0.078 63.222 63.200 0.166 0.000 1.035 85 S HN 0.730 nan 8.310 nan 0.000 0.483 86 I N 4.246 124.905 120.570 0.149 0.000 2.418 86 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 86 I C 0.066 176.281 176.117 0.163 0.000 1.008 86 I CA -0.570 60.812 61.300 0.136 0.000 1.104 86 I CB 2.287 40.326 38.000 0.066 0.000 1.264 86 I HN 0.630 nan 8.210 nan 0.000 0.438 87 S N 3.014 118.845 115.700 0.219 0.000 2.525 87 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 87 S C 0.718 175.374 174.600 0.093 0.000 1.152 87 S CA -0.663 57.619 58.200 0.137 0.000 1.072 87 S CB 1.901 65.178 63.200 0.128 0.000 1.027 87 S HN 0.555 nan 8.310 nan 0.000 0.500 88 S N 2.232 117.966 115.700 0.057 0.000 2.368 88 S HA 0.091 4.561 4.470 -0.000 0.000 0.225 88 S C 1.287 175.912 174.600 0.042 0.000 1.030 88 S CA 1.338 59.563 58.200 0.042 0.000 0.999 88 S CB -0.663 62.555 63.200 0.030 0.000 0.844 88 S HN 0.968 nan 8.310 nan 0.000 0.459 89 G N 0.074 108.898 108.800 0.040 0.000 3.019 89 G HA2 0.497 4.457 3.960 -0.000 0.000 0.152 89 G HA3 0.497 4.457 3.960 -0.000 0.000 0.152 89 G C -0.886 174.047 174.900 0.054 0.000 1.320 89 G CA -0.618 44.503 45.100 0.035 0.000 1.013 89 G HN 0.253 nan 8.290 nan 0.000 0.593 90 Q N -0.812 119.010 119.800 0.037 0.000 2.373 90 Q HA 0.440 4.780 4.340 -0.000 0.000 0.255 90 Q C -1.538 174.500 176.000 0.063 0.000 0.980 90 Q CA 0.265 56.100 55.803 0.052 0.000 0.882 90 Q CB 1.303 30.053 28.738 0.021 0.000 1.249 90 Q HN 0.478 nan 8.270 nan 0.000 0.438 91 Y N 0.745 121.038 120.300 -0.011 0.000 2.326 91 Y HA 0.402 4.952 4.550 -0.000 0.000 0.329 91 Y C -1.051 174.835 175.900 -0.024 0.000 0.973 91 Y CA -0.471 57.617 58.100 -0.020 0.000 1.162 91 Y CB 1.567 40.016 38.460 -0.018 0.000 1.147 91 Y HN 0.521 nan 8.280 nan 0.000 0.456 92 T N 7.217 121.792 114.554 0.034 0.000 2.848 92 T HA 0.584 4.933 4.350 -0.000 0.000 0.285 92 T C -0.867 173.851 174.700 0.031 0.000 0.995 92 T CA -0.468 61.664 62.100 0.054 0.000 0.970 92 T CB 0.973 69.832 68.868 -0.016 0.000 0.976 92 T HN 0.464 nan 8.240 nan 0.000 0.441 93 I N 2.633 123.240 120.570 0.062 0.000 2.545 93 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 93 I C -0.879 175.225 176.117 -0.022 0.000 1.040 93 I CA -0.631 60.678 61.300 0.015 0.000 1.068 93 I CB 2.142 40.168 38.000 0.043 0.000 1.251 93 I HN 0.497 nan 8.210 nan 0.000 0.424 94 D N 2.961 123.336 120.400 -0.042 0.000 2.602 94 D HA 0.821 5.461 4.640 -0.000 0.000 0.236 94 D C -0.912 175.359 176.300 -0.049 0.000 1.209 94 D CA -0.160 53.813 54.000 -0.045 0.000 0.831 94 D CB 2.752 43.530 40.800 -0.036 0.000 1.478 94 D HN 0.731 nan 8.370 nan 0.000 0.438 95 G N -0.921 107.851 108.800 -0.047 0.000 2.601 95 G HA2 0.376 4.336 3.960 -0.000 0.000 0.291 95 G HA3 0.376 4.336 3.960 -0.000 0.000 0.291 95 G C 0.466 175.343 174.900 -0.037 0.000 1.456 95 G CA 0.109 45.184 45.100 -0.042 0.000 0.804 95 G HN 0.379 nan 8.290 nan 0.000 0.499 96 S N -0.715 114.968 115.700 -0.029 0.000 2.428 96 S HA 0.141 4.611 4.470 -0.000 0.000 0.230 96 S C 0.967 175.549 174.600 -0.030 0.000 1.014 96 S CA 0.605 58.790 58.200 -0.025 0.000 0.957 96 S CB 0.019 63.209 63.200 -0.017 0.000 0.784 96 S HN 0.590 nan 8.310 nan 0.000 0.499 97 R N -0.290 120.189 120.500 -0.034 0.000 2.698 97 R HA 0.681 5.021 4.340 -0.000 0.000 0.275 97 R C -1.609 174.661 176.300 -0.050 0.000 1.001 97 R CA -0.560 55.516 56.100 -0.040 0.000 0.896 97 R CB 1.866 32.148 30.300 -0.030 0.000 1.218 97 R HN 0.203 nan 8.270 nan 0.000 0.462 98 I N 1.572 122.102 120.570 -0.066 0.000 2.468 98 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 98 I C -1.231 174.841 176.117 -0.075 0.000 1.039 98 I CA -0.591 60.661 61.300 -0.080 0.000 1.074 98 I CB 2.271 40.200 38.000 -0.119 0.000 1.228 98 I HN 0.496 nan 8.210 nan 0.000 0.436 99 D N 7.207 127.574 120.400 -0.056 0.000 2.492 99 D HA 0.592 5.232 4.640 -0.000 0.000 0.248 99 D C -0.722 175.554 176.300 -0.039 0.000 1.101 99 D CA -0.152 53.822 54.000 -0.043 0.000 0.840 99 D CB 2.244 43.027 40.800 -0.028 0.000 1.209 99 D HN 0.293 nan 8.370 nan 0.000 0.524 100 I N 2.089 122.639 120.570 -0.034 0.000 2.439 100 I HA 0.392 4.562 4.170 -0.000 0.000 0.283 100 I C 0.714 176.825 176.117 -0.009 0.000 1.023 100 I CA -0.596 60.688 61.300 -0.026 0.000 1.100 100 I CB 1.826 39.808 38.000 -0.031 0.000 1.238 100 I HN 0.667 nan 8.210 nan 0.000 0.445 101 G N 4.104 112.899 108.800 -0.009 0.000 2.314 101 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.292 101 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.292 101 G C 0.657 175.557 174.900 -0.001 0.000 1.059 101 G CA 0.524 45.622 45.100 -0.003 0.000 0.982 101 G HN 0.762 nan 8.290 nan 0.000 0.505 102 S N -3.757 111.941 115.700 -0.004 0.000 2.868 102 S HA -0.300 4.170 4.470 -0.000 0.000 0.270 102 S C 1.155 175.754 174.600 -0.002 0.000 1.300 102 S CA 2.142 60.340 58.200 -0.003 0.000 1.362 102 S CB -1.637 61.562 63.200 -0.001 0.000 1.685 102 S HN 2.417 nan 8.310 nan 0.000 0.682 103 V N -0.065 119.850 119.914 0.002 0.000 2.532 103 V HA 0.800 4.919 4.120 -0.000 0.000 0.295 103 V C 0.692 176.784 176.094 -0.003 0.000 1.041 103 V CA 0.149 62.453 62.300 0.007 0.000 0.926 103 V CB 2.020 33.857 31.823 0.024 0.000 0.992 103 V HN 0.335 nan 8.190 nan 0.000 0.457 104 E N 3.790 123.986 120.200 -0.006 0.000 2.228 104 E HA 0.338 4.688 4.350 -0.000 0.000 0.197 104 E C 1.106 177.691 176.600 -0.026 0.000 0.909 104 E CA 0.490 56.874 56.400 -0.027 0.000 0.911 104 E CB 0.421 30.106 29.700 -0.025 0.000 0.887 104 E HN 0.961 nan 8.360 nan 0.000 0.481 105 G N 1.019 109.825 108.800 0.010 0.000 2.325 105 G HA2 0.371 4.331 3.960 -0.000 0.000 0.298 105 G HA3 0.371 4.331 3.960 -0.000 0.000 0.298 105 G C -1.137 173.848 174.900 0.140 0.000 1.134 105 G CA -0.328 44.800 45.100 0.046 0.000 0.876 105 G HN 0.326 nan 8.290 nan 0.000 0.452 106 Y N 1.664 121.951 120.300 -0.022 0.000 2.512 106 Y HA 0.714 5.264 4.550 -0.000 0.000 0.348 106 Y C -0.565 175.332 175.900 -0.005 0.000 0.990 106 Y CA -1.927 56.166 58.100 -0.011 0.000 1.033 106 Y CB 1.690 40.149 38.460 -0.002 0.000 1.259 106 Y HN 0.354 nan 8.280 nan 0.000 0.461 107 I N 5.274 125.763 120.570 -0.136 0.000 2.395 107 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 107 I C -1.980 173.929 176.117 -0.346 0.000 1.023 107 I CA -2.081 59.124 61.300 -0.159 0.000 1.350 107 I CB 0.841 38.792 38.000 -0.081 0.000 1.409 107 I HN 0.488 nan 8.210 nan 0.000 0.507 108 P HA 0.054 nan 4.420 nan 0.000 0.271 108 P C -0.443 176.946 177.300 0.149 0.000 1.233 108 P CA -0.310 62.798 63.100 0.014 0.000 0.789 108 P CB 0.604 32.388 31.700 0.140 0.000 0.951 109 E N 0.647 120.840 120.200 -0.013 0.000 2.413 109 E HA 0.296 4.646 4.350 -0.000 0.000 0.263 109 E C -0.249 176.156 176.600 -0.326 0.000 1.015 109 E CA -0.151 56.156 56.400 -0.155 0.000 0.916 109 E CB 0.162 29.773 29.700 -0.149 0.000 0.947 109 E HN 0.504 nan 8.360 nan 0.000 0.440 110 A N 5.170 127.482 122.820 -0.846 0.000 2.313 110 A HA 0.432 4.751 4.320 -0.000 0.000 0.261 110 A C -2.124 175.000 177.584 -0.767 0.000 1.090 110 A CA -1.330 49.904 52.037 -1.340 0.000 0.807 110 A CB -0.337 17.457 19.000 -2.010 0.000 1.055 110 A HN 0.662 nan 8.150 nan 0.000 0.492 111 P HA 0.058 nan 4.420 nan 0.000 0.258 111 P C -0.398 176.724 177.300 -0.298 0.000 1.172 111 P CA 0.425 63.245 63.100 -0.466 0.000 0.762 111 P CB 0.152 31.579 31.700 -0.455 0.000 0.764 112 R N 3.032 123.436 120.500 -0.161 0.000 2.878 112 R HA 0.082 4.422 4.340 -0.000 0.000 0.239 112 R C 0.496 176.786 176.300 -0.017 0.000 1.515 112 R CA 0.544 56.587 56.100 -0.094 0.000 1.210 112 R CB -0.689 29.564 30.300 -0.078 0.000 1.209 112 R HN 0.394 nan 8.270 nan 0.000 0.610 113 D N -0.009 120.413 120.400 0.037 0.000 3.206 113 D HA 0.333 4.973 4.640 -0.000 0.000 0.267 113 D C 1.085 177.452 176.300 0.110 0.000 1.506 113 D CA 1.314 55.389 54.000 0.126 0.000 1.173 113 D CB 0.740 41.733 40.800 0.322 0.000 1.141 113 D HN 0.387 nan 8.370 nan 0.000 0.350 114 G N -0.628 108.247 108.800 0.126 0.000 3.465 114 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 114 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 114 G C -0.016 174.945 174.900 0.101 0.000 0.984 114 G CA -0.245 44.909 45.100 0.090 0.000 0.864 114 G HN 0.308 nan 8.290 nan 0.000 0.485 115 Q N 0.181 120.078 119.800 0.162 0.000 2.286 115 Q HA 0.825 5.165 4.340 -0.000 0.000 0.250 115 Q C -0.105 175.749 176.000 -0.242 0.000 1.021 115 Q CA -0.048 55.790 55.803 0.057 0.000 0.930 115 Q CB 1.880 30.919 28.738 0.502 0.000 1.266 115 Q HN 0.624 nan 8.270 nan 0.000 0.491 116 A N 0.611 123.130 122.820 -0.502 0.000 2.276 116 A HA 0.642 4.961 4.320 -0.000 0.000 0.316 116 A C -1.507 175.664 177.584 -0.689 0.000 1.229 116 A CA -0.337 51.455 52.037 -0.408 0.000 0.851 116 A CB 0.167 19.038 19.000 -0.215 0.000 1.165 116 A HN 0.557 nan 8.150 nan 0.000 0.513 117 Y N 1.093 121.153 120.300 -0.400 0.000 2.420 117 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 117 Y C 0.650 176.573 175.900 0.038 0.000 1.094 117 Y CA -0.674 57.280 58.100 -0.244 0.000 1.126 117 Y CB 1.902 40.277 38.460 -0.141 0.000 1.217 117 Y HN 0.656 nan 8.280 nan 0.000 0.462 118 V N 0.109 120.177 119.914 0.257 0.000 3.096 118 V HA 0.695 4.815 4.120 -0.000 0.000 0.319 118 V C -0.492 175.782 176.094 0.299 0.000 1.082 118 V CA -1.310 61.143 62.300 0.256 0.000 1.022 118 V CB 1.665 33.553 31.823 0.108 0.000 1.103 118 V HN 0.681 nan 8.190 nan 0.000 0.455 119 R N 2.023 122.567 120.500 0.074 0.000 2.229 119 R HA 0.587 4.927 4.340 -0.000 0.000 0.328 119 R C -0.491 175.728 176.300 -0.135 0.000 1.009 119 R CA -0.367 55.593 56.100 -0.232 0.000 0.864 119 R CB 0.648 30.695 30.300 -0.423 0.000 1.085 119 R HN 1.022 nan 8.270 nan 0.000 0.453 120 K N 2.831 123.154 120.400 -0.129 0.000 2.615 120 K HA 0.316 4.636 4.320 -0.000 0.000 0.249 120 K C -1.356 175.199 176.600 -0.075 0.000 0.977 120 K CA -0.743 55.502 56.287 -0.070 0.000 0.833 120 K CB 1.162 33.657 32.500 -0.008 0.000 1.208 120 K HN 0.482 nan 8.250 nan 0.000 0.443 121 D N 2.901 123.254 120.400 -0.077 0.000 2.739 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 121 D C 0.796 177.051 176.300 -0.076 0.000 1.114 121 D CA 1.904 55.868 54.000 -0.060 0.000 0.695 121 D CB -1.191 39.592 40.800 -0.029 0.000 1.078 121 D HN 1.249 nan 8.370 nan 0.000 0.434 122 G N -0.191 108.537 108.800 -0.119 0.000 2.189 122 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.267 122 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.267 122 G C 0.170 174.970 174.900 -0.166 0.000 0.975 122 G CA 1.036 46.057 45.100 -0.130 0.000 0.644 122 G HN 0.527 nan 8.290 nan 0.000 0.537 123 E N -1.809 118.281 120.200 -0.184 0.000 2.369 123 E HA 0.504 4.853 4.350 -0.000 0.000 0.270 123 E C -0.982 175.493 176.600 -0.208 0.000 0.909 123 E CA -1.175 55.139 56.400 -0.143 0.000 0.775 123 E CB 1.161 30.855 29.700 -0.010 0.000 1.270 123 E HN 0.231 nan 8.360 nan 0.000 0.445 124 W N 1.860 123.163 121.300 0.006 0.000 2.360 124 W HA 0.295 4.955 4.660 -0.000 0.000 0.344 124 W C -0.274 176.352 176.519 0.180 0.000 1.025 124 W CA -0.502 56.863 57.345 0.033 0.000 1.480 124 W CB 0.485 29.857 29.460 -0.148 0.000 1.350 124 W HN 0.127 nan 8.180 nan 0.000 0.382 125 V N 4.104 124.232 119.914 0.356 0.000 3.185 125 V HA -0.100 4.020 4.120 -0.000 0.000 0.305 125 V C 1.080 177.414 176.094 0.399 0.000 1.090 125 V CA -0.058 62.433 62.300 0.318 0.000 1.107 125 V CB 0.768 32.699 31.823 0.181 0.000 1.061 125 V HN 0.593 nan 8.190 nan 0.000 0.480 126 F N 1.999 122.033 119.950 0.140 0.000 2.186 126 F HA 0.025 4.551 4.527 -0.000 0.000 0.299 126 F C 1.420 177.080 175.800 -0.234 0.000 1.090 126 F CA 1.967 59.841 58.000 -0.210 0.000 1.307 126 F CB 0.204 39.061 39.000 -0.238 0.000 1.019 126 F HN 0.335 nan 8.300 nan 0.000 0.489 127 L N 0.121 121.372 121.223 0.047 0.000 2.614 127 L HA -0.122 4.217 4.340 -0.000 0.000 0.458 127 L C 0.142 177.131 176.870 0.199 0.000 0.842 127 L CA 0.260 55.111 54.840 0.018 0.000 1.791 127 L CB -1.864 40.047 42.059 -0.247 0.000 1.490 127 L HN 0.592 nan 8.230 nan 0.000 0.425 128 S N 0.000 115.838 115.700 0.230 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.288 58.200 0.147 0.000 1.107 128 S CB 0.000 63.251 63.200 0.085 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517