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 3ofn_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXDAPTF QESALXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 T N -0.815 113.741 114.554 0.003 0.000 2.930 2 T HA 0.408 4.758 4.350 0.000 0.000 0.306 2 T C 1.217 175.915 174.700 -0.003 0.000 1.045 2 T CA 0.160 62.257 62.100 -0.005 0.000 1.134 2 T CB 0.511 69.381 68.868 0.003 0.000 0.961 2 T HN 0.353 nan 8.240 nan 0.000 0.545 3 L N 2.127 123.330 121.223 -0.034 0.000 2.191 3 L HA -0.075 4.265 4.340 0.000 0.000 0.212 3 L C 3.150 180.043 176.870 0.039 0.000 1.103 3 L CA 2.164 56.972 54.840 -0.054 0.000 0.769 3 L CB -1.112 40.876 42.059 -0.118 0.000 0.908 3 L HN 1.043 nan 8.230 nan 0.000 0.438 4 K N 0.037 120.458 120.400 0.035 0.000 2.057 4 K HA -0.203 4.117 4.320 0.000 0.000 0.206 4 K C 1.771 178.408 176.600 0.062 0.000 1.050 4 K CA 1.620 57.937 56.287 0.051 0.000 0.935 4 K CB -0.679 31.839 32.500 0.031 0.000 0.715 4 K HN 0.494 nan 8.250 nan 0.000 0.439 5 E N 0.025 120.259 120.200 0.057 0.000 2.047 5 E HA -0.066 4.284 4.350 0.000 0.000 0.191 5 E C 2.036 178.694 176.600 0.096 0.000 0.987 5 E CA 1.122 57.560 56.400 0.064 0.000 0.799 5 E CB -0.059 29.675 29.700 0.057 0.000 0.752 5 E HN 0.220 nan 8.360 nan 0.000 0.449 6 V N 1.150 121.144 119.914 0.133 0.000 2.913 6 V HA -0.215 3.905 4.120 0.000 0.000 0.260 6 V C 2.403 178.641 176.094 0.241 0.000 1.098 6 V CA 1.992 64.421 62.300 0.214 0.000 1.121 6 V CB -0.746 31.220 31.823 0.237 0.000 0.714 6 V HN 0.430 nan 8.190 nan 0.000 0.487 7 E N -0.400 119.932 120.200 0.219 0.000 2.006 7 E HA -0.277 4.073 4.350 0.000 0.000 0.192 7 E C 2.308 178.945 176.600 0.061 0.000 0.993 7 E CA 2.534 59.036 56.400 0.171 0.000 0.808 7 E CB -0.888 28.914 29.700 0.169 0.000 0.764 7 E HN 0.557 nan 8.360 nan 0.000 0.449 8 M N 0.809 120.437 119.600 0.048 0.000 2.108 8 M HA 0.012 4.492 4.480 0.000 0.000 0.261 8 M C 2.375 178.665 176.300 -0.016 0.000 1.066 8 M CA 2.752 58.059 55.300 0.012 0.000 1.107 8 M CB -1.062 31.546 32.600 0.014 0.000 1.356 8 M HN 0.421 nan 8.290 nan 0.000 0.406 9 R N -0.341 120.153 120.500 -0.010 0.000 2.316 9 R HA 0.077 4.417 4.340 0.000 0.000 0.202 9 R C 1.631 177.825 176.300 -0.177 0.000 1.029 9 R CA 0.971 57.022 56.100 -0.081 0.000 1.018 9 R CB -0.215 30.062 30.300 -0.038 0.000 0.888 9 R HN 0.567 nan 8.270 nan 0.000 0.471 10 L N 0.173 121.344 121.223 -0.086 0.000 2.513 10 L HA 0.128 4.468 4.340 0.000 0.000 0.222 10 L C 2.208 179.019 176.870 -0.098 0.000 1.096 10 L CA 1.345 56.122 54.840 -0.104 0.000 0.857 10 L CB 0.176 42.211 42.059 -0.039 0.000 1.026 10 L HN -0.032 nan 8.230 nan 0.000 0.469 11 K N -0.614 119.741 120.400 -0.074 0.000 2.137 11 K HA 0.007 4.327 4.320 0.000 0.000 0.202 11 K C 2.246 178.805 176.600 -0.068 0.000 1.052 11 K CA 1.261 57.510 56.287 -0.063 0.000 0.961 11 K CB -1.210 31.265 32.500 -0.042 0.000 0.741 11 K HN 0.594 nan 8.250 nan 0.000 0.452 12 S N 0.946 116.599 115.700 -0.078 0.000 2.338 12 S HA -0.109 4.361 4.470 0.000 0.000 0.218 12 S C 2.149 176.695 174.600 -0.090 0.000 1.032 12 S CA 1.445 59.600 58.200 -0.076 0.000 0.999 12 S CB -0.520 62.636 63.200 -0.075 0.000 0.905 12 S HN 0.452 nan 8.310 nan 0.000 0.439 13 I N 2.648 123.138 120.570 -0.134 0.000 2.567 13 I HA -0.109 4.061 4.170 0.000 0.000 0.257 13 I C 3.115 179.176 176.117 -0.093 0.000 1.184 13 I CA 1.378 62.599 61.300 -0.133 0.000 1.451 13 I CB -0.739 37.130 38.000 -0.218 0.000 1.089 13 I HN 0.563 nan 8.210 nan 0.000 0.441 14 K N 0.932 121.280 120.400 -0.088 0.000 2.001 14 K HA -0.160 4.160 4.320 0.000 0.000 0.208 14 K C 2.006 178.577 176.600 -0.049 0.000 1.048 14 K CA 1.836 58.085 56.287 -0.063 0.000 0.932 14 K CB -2.133 30.329 32.500 -0.063 0.000 0.715 14 K HN 0.557 nan 8.250 nan 0.000 0.437 15 N N 0.905 119.576 118.700 -0.048 0.000 2.331 15 N HA 0.052 4.792 4.740 0.000 0.000 0.180 15 N C 2.068 177.557 175.510 -0.034 0.000 1.019 15 N CA 1.249 54.277 53.050 -0.037 0.000 0.881 15 N CB -0.348 38.119 38.487 -0.034 0.000 0.972 15 N HN 0.476 nan 8.380 nan 0.000 0.435 16 I N 0.037 120.583 120.570 -0.040 0.000 2.315 16 I HA -0.173 3.997 4.170 0.000 0.000 0.248 16 I C 2.535 178.633 176.117 -0.031 0.000 1.117 16 I CA 1.128 62.406 61.300 -0.036 0.000 1.404 16 I CB -0.055 37.919 38.000 -0.042 0.000 1.071 16 I HN 0.455 nan 8.210 nan 0.000 0.419 17 E N 1.543 121.723 120.200 -0.034 0.000 2.208 17 E HA -0.207 4.143 4.350 0.000 0.000 0.193 17 E C 2.288 178.874 176.600 -0.023 0.000 0.988 17 E CA 1.396 57.780 56.400 -0.027 0.000 0.828 17 E CB 0.205 29.888 29.700 -0.029 0.000 0.763 17 E HN 0.456 nan 8.360 nan 0.000 0.478 18 K N 1.428 121.813 120.400 -0.025 0.000 1.973 18 K HA -0.115 4.205 4.320 0.000 0.000 0.212 18 K C 2.043 178.632 176.600 -0.018 0.000 1.047 18 K CA 1.583 57.857 56.287 -0.021 0.000 0.937 18 K CB -1.034 31.453 32.500 -0.022 0.000 0.721 18 K HN 0.074 nan 8.250 nan 0.000 0.440 19 I N 2.447 123.005 120.570 -0.019 0.000 2.361 19 I HA -0.178 3.992 4.170 0.000 0.000 0.251 19 I C 2.817 178.924 176.117 -0.016 0.000 1.133 19 I CA 2.316 63.606 61.300 -0.017 0.000 1.413 19 I CB -1.495 36.495 38.000 -0.016 0.000 1.073 19 I HN 0.637 nan 8.210 nan 0.000 0.424 20 T N -1.220 113.323 114.554 -0.017 0.000 3.023 20 T HA -0.041 4.309 4.350 0.000 0.000 0.266 20 T C 2.044 176.735 174.700 -0.015 0.000 1.093 20 T CA 1.435 63.525 62.100 -0.016 0.000 1.129 20 T CB -0.350 68.508 68.868 -0.016 0.000 0.899 20 T HN 0.379 nan 8.240 nan 0.000 0.491 21 K N 1.230 121.621 120.400 -0.015 0.000 2.243 21 K HA 0.131 4.451 4.320 0.000 0.000 0.201 21 K C 2.407 178.999 176.600 -0.013 0.000 1.051 21 K CA 1.349 57.628 56.287 -0.013 0.000 0.970 21 K CB -1.506 30.986 32.500 -0.013 0.000 0.755 21 K HN 0.568 nan 8.250 nan 0.000 0.465 22 T N 0.726 115.272 114.554 -0.013 0.000 2.737 22 T HA -0.125 4.225 4.350 0.000 0.000 0.265 22 T C 2.098 176.790 174.700 -0.013 0.000 1.038 22 T CA 1.588 63.680 62.100 -0.012 0.000 1.144 22 T CB -0.271 68.590 68.868 -0.012 0.000 0.866 22 T HN 0.355 nan 8.240 nan 0.000 0.434 23 M N 1.477 121.068 119.600 -0.015 0.000 2.144 23 M HA -0.117 4.363 4.480 0.000 0.000 0.260 23 M C 2.137 178.425 176.300 -0.018 0.000 1.067 23 M CA 1.574 56.864 55.300 -0.017 0.000 1.095 23 M CB -0.329 32.260 32.600 -0.018 0.000 1.365 23 M HN 0.096 nan 8.290 nan 0.000 0.406 24 K N -0.108 120.282 120.400 -0.016 0.000 2.057 24 K HA -0.157 4.163 4.320 0.000 0.000 0.207 24 K C 1.582 178.173 176.600 -0.015 0.000 1.049 24 K CA 1.694 57.971 56.287 -0.016 0.000 0.931 24 K CB -0.242 32.250 32.500 -0.014 0.000 0.714 24 K HN 0.446 nan 8.250 nan 0.000 0.440 25 I N 0.674 121.236 120.570 -0.013 0.000 3.783 25 I HA -0.101 4.069 4.170 0.000 0.000 0.310 25 I C 1.943 178.054 176.117 -0.010 0.000 1.274 25 I CA -0.117 61.176 61.300 -0.011 0.000 1.294 25 I CB 0.514 38.509 38.000 -0.008 0.000 1.051 25 I HN -0.082 nan 8.210 nan 0.000 0.435 26 V N 1.521 121.428 119.914 -0.012 0.000 2.332 26 V HA -0.300 3.820 4.120 0.000 0.000 0.248 26 V C 2.372 178.457 176.094 -0.015 0.000 1.055 26 V CA 2.322 64.615 62.300 -0.012 0.000 1.038 26 V CB -0.517 31.298 31.823 -0.013 0.000 0.651 26 V HN 0.549 nan 8.190 nan 0.000 0.450 27 A N -1.957 120.850 122.820 -0.021 0.000 2.308 27 A HA 0.141 4.461 4.320 0.000 0.000 0.217 27 A C 2.188 179.759 177.584 -0.022 0.000 1.216 27 A CA 0.888 52.907 52.037 -0.030 0.000 0.864 27 A CB 0.007 18.981 19.000 -0.043 0.000 0.902 27 A HN 0.451 nan 8.150 nan 0.000 0.499 28 S N -0.550 115.141 115.700 -0.014 0.000 2.456 28 S HA -0.068 4.402 4.470 0.000 0.000 0.224 28 S C 2.157 176.754 174.600 -0.004 0.000 1.035 28 S CA 1.434 59.628 58.200 -0.010 0.000 0.940 28 S CB -0.080 63.114 63.200 -0.009 0.000 0.799 28 S HN 0.841 nan 8.310 nan 0.000 0.508 29 T N 0.081 114.634 114.554 -0.002 0.000 3.035 29 T HA 0.123 4.473 4.350 0.000 0.000 0.259 29 T C 1.578 176.283 174.700 0.007 0.000 1.078 29 T CA 0.354 62.456 62.100 0.003 0.000 1.132 29 T CB -0.147 68.722 68.868 0.002 0.000 0.900 29 T HN 0.177 nan 8.240 nan 0.000 0.480 30 R N 0.809 121.312 120.500 0.005 0.000 2.307 30 R HA 0.259 4.599 4.340 0.000 0.000 0.199 30 R C 2.280 178.589 176.300 0.015 0.000 1.000 30 R CA 0.644 56.752 56.100 0.013 0.000 1.023 30 R CB -0.711 29.590 30.300 0.003 0.000 0.908 30 R HN 0.504 nan 8.270 nan 0.000 0.473 31 L N -0.629 120.597 121.223 0.006 0.000 2.633 31 L HA 0.041 4.381 4.340 0.000 0.000 0.235 31 L C 1.971 178.854 176.870 0.022 0.000 1.163 31 L CA 1.880 56.725 54.840 0.008 0.000 0.859 31 L CB -0.702 41.357 42.059 -0.000 0.000 0.973 31 L HN 0.219 nan 8.230 nan 0.000 0.451 32 S N -0.703 115.012 115.700 0.026 0.000 2.412 32 S HA 0.157 4.627 4.470 0.000 0.000 0.223 32 S C 2.085 176.712 174.600 0.045 0.000 1.048 32 S CA 0.862 59.079 58.200 0.029 0.000 0.954 32 S CB -0.154 63.058 63.200 0.021 0.000 0.840 32 S HN 0.833 nan 8.310 nan 0.000 0.503 33 K N 0.955 121.389 120.400 0.058 0.000 3.225 33 K HA 0.695 5.015 4.320 0.000 0.000 0.282 33 K C 0.656 177.355 176.600 0.165 0.000 1.060 33 K CA 0.601 56.941 56.287 0.090 0.000 1.186 33 K CB -1.232 31.322 32.500 0.090 0.000 1.214 33 K HN 0.443 nan 8.250 nan 0.000 0.428 34 A N -1.519 121.378 122.820 0.129 0.000 1.792 34 A HA 0.389 4.709 4.320 0.000 0.000 0.189 34 A C 2.003 179.644 177.584 0.096 0.000 1.926 34 A CA 1.071 53.203 52.037 0.158 0.000 1.493 34 A CB -0.116 18.934 19.000 0.083 0.000 1.554 34 A HN 0.621 nan 8.150 nan 0.000 0.340 35 E N 0.344 120.579 120.200 0.058 0.000 2.208 35 E HA 0.001 4.351 4.350 0.000 0.000 0.193 35 E C 1.999 178.621 176.600 0.036 0.000 0.988 35 E CA 2.292 58.715 56.400 0.039 0.000 0.828 35 E CB -1.081 28.635 29.700 0.025 0.000 0.763 35 E HN 0.939 nan 8.360 nan 0.000 0.478 36 K N 0.072 120.495 120.400 0.038 0.000 2.296 36 K HA 0.542 4.862 4.320 0.000 0.000 0.200 36 K C 2.468 179.081 176.600 0.022 0.000 1.048 36 K CA 1.235 57.537 56.287 0.025 0.000 0.966 36 K CB -0.494 32.018 32.500 0.020 0.000 0.754 36 K HN 0.684 nan 8.250 nan 0.000 0.466 37 A N 0.701 123.544 122.820 0.038 0.000 2.072 37 A HA 0.239 4.559 4.320 0.000 0.000 0.216 37 A C 2.503 180.104 177.584 0.029 0.000 1.156 37 A CA 1.738 53.788 52.037 0.022 0.000 0.701 37 A CB -0.305 18.713 19.000 0.030 0.000 0.816 37 A HN 0.585 nan 8.150 nan 0.000 0.458 38 K N -0.370 120.056 120.400 0.042 0.000 2.262 38 K HA 0.312 4.632 4.320 0.000 0.000 0.200 38 K C 1.409 178.021 176.600 0.020 0.000 1.049 38 K CA 1.022 57.329 56.287 0.033 0.000 0.979 38 K CB -0.440 32.083 32.500 0.038 0.000 0.773 38 K HN 0.380 nan 8.250 nan 0.000 0.474 39 I N 0.950 121.531 120.570 0.018 0.000 3.578 39 I HA 0.096 4.266 4.170 0.000 0.000 0.295 39 I C 2.029 178.150 176.117 0.006 0.000 1.280 39 I CA 1.397 62.704 61.300 0.011 0.000 1.347 39 I CB -0.201 37.806 38.000 0.011 0.000 1.051 39 I HN 0.439 nan 8.210 nan 0.000 0.460 40 S N 0.054 115.757 115.700 0.004 0.000 2.730 40 S HA 0.696 5.166 4.470 0.000 0.000 0.244 40 S C 0.775 175.371 174.600 -0.006 0.000 1.022 40 S CA 0.142 58.341 58.200 -0.003 0.000 1.014 40 S CB 0.433 63.629 63.200 -0.007 0.000 0.963 40 S HN 0.210 nan 8.310 nan 0.000 0.540 137 A N 1.748 124.538 122.820 -0.050 0.000 2.577 137 A HA 0.689 5.009 4.320 0.000 0.000 0.297 137 A C -2.836 174.435 177.584 -0.521 0.000 1.060 137 A CA -1.132 50.638 52.037 -0.444 0.000 0.697 137 A CB 2.009 20.889 19.000 -0.199 0.000 1.281 137 A HN 0.306 nan 8.150 nan 0.000 0.402 138 P HA 0.281 nan 4.420 nan 0.000 0.226 138 P C -0.099 177.074 177.300 -0.212 0.000 1.832 138 P CA 0.148 63.022 63.100 -0.377 0.000 1.092 138 P CB -0.074 31.405 31.700 -0.369 0.000 1.873 139 T N -3.508 110.955 114.554 -0.153 0.000 2.902 139 T HA 0.507 4.857 4.350 0.000 0.000 0.283 139 T C 1.327 175.988 174.700 -0.065 0.000 1.009 139 T CA -0.674 61.367 62.100 -0.098 0.000 1.051 139 T CB 0.740 69.559 68.868 -0.082 0.000 0.999 139 T HN 0.092 nan 8.240 nan 0.000 0.474 140 F N 0.041 119.961 119.950 -0.050 0.000 2.259 140 F HA 0.232 4.759 4.527 0.000 0.000 0.298 140 F C 2.985 178.768 175.800 -0.027 0.000 1.088 140 F CA 1.168 59.147 58.000 -0.035 0.000 1.358 140 F CB -1.702 37.281 39.000 -0.028 0.000 1.040 140 F HN 0.928 nan 8.300 nan 0.000 0.505 141 Q N 0.371 120.154 119.800 -0.028 0.000 2.119 141 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 141 Q C 1.940 177.927 176.000 -0.020 0.000 0.972 141 Q CA 2.658 58.448 55.803 -0.022 0.000 0.847 141 Q CB -1.735 26.991 28.738 -0.021 0.000 0.903 141 Q HN 0.932 nan 8.270 nan 0.000 0.433 142 E N -0.109 120.076 120.200 -0.026 0.000 2.158 142 E HA -0.038 4.312 4.350 0.000 0.000 0.191 142 E C 2.219 178.808 176.600 -0.020 0.000 0.982 142 E CA 1.389 57.775 56.400 -0.022 0.000 0.823 142 E CB -0.756 28.927 29.700 -0.028 0.000 0.766 142 E HN 0.700 nan 8.360 nan 0.000 0.468 143 S N -0.421 115.264 115.700 -0.024 0.000 2.368 143 S HA 0.025 4.495 4.470 0.000 0.000 0.225 143 S C 2.393 176.986 174.600 -0.013 0.000 1.030 143 S CA 1.651 59.840 58.200 -0.019 0.000 0.999 143 S CB -0.476 62.710 63.200 -0.024 0.000 0.844 143 S HN 0.809 nan 8.310 nan 0.000 0.459 144 A N 2.280 125.092 122.820 -0.013 0.000 1.834 144 A HA 0.259 4.579 4.320 0.000 0.000 0.216 144 A C 1.645 179.225 177.584 -0.007 0.000 1.203 144 A CA 1.812 53.843 52.037 -0.010 0.000 0.621 144 A CB -1.624 17.369 19.000 -0.010 0.000 0.841 144 A HN 0.895 nan 8.150 nan 0.000 0.446 214 L N 2.226 123.448 121.223 -0.002 0.000 2.007 214 L HA 0.406 4.746 4.340 0.000 0.000 0.205 214 L C 2.315 179.184 176.870 -0.002 0.000 1.073 214 L CA 2.199 57.038 54.840 -0.001 0.000 0.744 214 L CB -0.338 41.721 42.059 -0.001 0.000 0.898 214 L HN 0.295 nan 8.230 nan 0.000 0.435 215 A N -1.026 121.792 122.820 -0.003 0.000 2.261 215 A HA -0.043 4.277 4.320 0.000 0.000 0.208 215 A C 1.812 179.392 177.584 -0.006 0.000 1.223 215 A CA 0.908 52.942 52.037 -0.004 0.000 0.833 215 A CB -0.951 18.046 19.000 -0.005 0.000 0.830 215 A HN 0.714 nan 8.150 nan 0.000 0.483 216 N N -1.723 116.974 118.700 -0.005 0.000 2.503 216 N HA -0.041 4.699 4.740 0.000 0.000 0.210 216 N C 1.259 176.766 175.510 -0.005 0.000 1.077 216 N CA -0.016 53.030 53.050 -0.006 0.000 0.855 216 N CB 0.192 38.676 38.487 -0.006 0.000 1.323 216 N HN 0.330 nan 8.380 nan 0.000 0.452 217 Q N 0.564 120.362 119.800 -0.002 0.000 2.297 217 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 217 Q C 1.832 177.833 176.000 0.001 0.000 0.962 217 Q CA 0.596 56.399 55.803 -0.000 0.000 0.879 217 Q CB 0.140 28.879 28.738 0.001 0.000 0.947 217 Q HN 0.514 nan 8.270 nan 0.000 0.462 218 M N -0.040 119.560 119.600 0.000 0.000 2.175 218 M HA -0.122 4.358 4.480 0.000 0.000 0.264 218 M C 2.147 178.447 176.300 -0.000 0.000 1.063 218 M CA 0.868 56.169 55.300 0.002 0.000 1.119 218 M CB -0.228 32.372 32.600 0.001 0.000 1.377 218 M HN 0.201 nan 8.290 nan 0.000 0.415 219 L N 0.188 121.407 121.223 -0.007 0.000 2.081 219 L HA -0.250 4.090 4.340 0.000 0.000 0.212 219 L C 1.991 178.856 176.870 -0.008 0.000 1.080 219 L CA 1.835 56.666 54.840 -0.014 0.000 0.754 219 L CB -0.594 41.453 42.059 -0.019 0.000 0.893 219 L HN 0.374 nan 8.230 nan 0.000 0.433 220 T N -0.752 113.801 114.554 -0.002 0.000 2.985 220 T HA 0.014 4.364 4.350 0.000 0.000 0.266 220 T C 1.818 176.525 174.700 0.012 0.000 1.076 220 T CA 0.868 62.970 62.100 0.004 0.000 1.135 220 T CB -0.115 68.755 68.868 0.003 0.000 0.890 220 T HN 0.491 nan 8.240 nan 0.000 0.480 221 A N 1.296 124.124 122.820 0.013 0.000 1.935 221 A HA 0.234 4.554 4.320 0.000 0.000 0.214 221 A C 2.275 179.877 177.584 0.031 0.000 1.178 221 A CA 0.716 52.764 52.037 0.019 0.000 0.640 221 A CB -0.533 18.476 19.000 0.015 0.000 0.825 221 A HN 0.388 nan 8.150 nan 0.000 0.447 222 M N -0.548 119.070 119.600 0.029 0.000 2.229 222 M HA -0.078 4.402 4.480 0.000 0.000 0.264 222 M C 2.313 178.660 176.300 0.077 0.000 1.063 222 M CA 1.279 56.607 55.300 0.046 0.000 1.114 222 M CB -0.166 32.445 32.600 0.019 0.000 1.387 222 M HN 0.484 nan 8.290 nan 0.000 0.420 223 A N -0.766 122.082 122.820 0.045 0.000 2.021 223 A HA -0.060 4.260 4.320 0.000 0.000 0.216 223 A C 2.035 179.674 177.584 0.092 0.000 1.163 223 A CA 0.696 52.770 52.037 0.062 0.000 0.676 223 A CB -0.240 18.764 19.000 0.008 0.000 0.818 223 A HN 0.388 nan 8.150 nan 0.000 0.453 224 Q N -0.425 119.412 119.800 0.062 0.000 2.123 224 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 224 Q C 2.130 178.165 176.000 0.059 0.000 0.966 224 Q CA 1.542 57.377 55.803 0.052 0.000 0.845 224 Q CB -0.398 28.359 28.738 0.032 0.000 0.907 224 Q HN 0.647 nan 8.270 nan 0.000 0.439 225 G N -0.591 108.251 108.800 0.070 0.000 2.396 225 G HA2 -0.255 3.705 3.960 0.000 0.000 0.214 225 G HA3 -0.255 3.705 3.960 0.000 0.000 0.214 225 G C 1.327 176.273 174.900 0.078 0.000 1.166 225 G CA 0.302 45.438 45.100 0.061 0.000 0.793 225 G HN 0.363 nan 8.290 nan 0.000 0.533 226 Y N 1.996 122.295 120.300 -0.001 0.000 2.207 226 Y HA -0.041 4.509 4.550 0.000 0.000 0.287 226 Y C 2.845 178.744 175.900 -0.001 0.000 1.156 226 Y CA 1.639 59.738 58.100 -0.001 0.000 1.182 226 Y CB -0.067 38.392 38.460 -0.001 0.000 0.979 226 Y HN 0.243 nan 8.280 nan 0.000 0.521 227 A N 0.163 123.072 122.820 0.149 0.000 1.897 227 A HA 0.002 4.322 4.320 0.000 0.000 0.215 227 A C 2.375 179.947 177.584 -0.019 0.000 1.181 227 A CA 1.384 53.458 52.037 0.062 0.000 0.620 227 A CB -1.375 17.685 19.000 0.100 0.000 0.821 227 A HN 0.570 nan 8.150 nan 0.000 0.443 228 A N -0.135 122.681 122.820 -0.006 0.000 1.902 228 A HA -0.198 4.122 4.320 0.000 0.000 0.217 228 A C 2.040 179.594 177.584 -0.050 0.000 1.181 228 A CA 1.819 53.844 52.037 -0.019 0.000 0.623 228 A CB -0.586 18.412 19.000 -0.004 0.000 0.818 228 A HN 0.660 nan 8.150 nan 0.000 0.443 229 E N -0.279 119.875 120.200 -0.077 0.000 2.058 229 E HA -0.191 4.159 4.350 0.000 0.000 0.194 229 E C 1.826 178.348 176.600 -0.131 0.000 0.997 229 E CA 1.424 57.763 56.400 -0.102 0.000 0.801 229 E CB -0.162 29.464 29.700 -0.125 0.000 0.746 229 E HN 0.492 nan 8.360 nan 0.000 0.450 230 I N 1.556 122.009 120.570 -0.195 0.000 2.286 230 I HA -0.228 3.942 4.170 0.000 0.000 0.248 230 I C 2.692 178.752 176.117 -0.095 0.000 1.115 230 I CA 1.552 62.746 61.300 -0.178 0.000 1.392 230 I CB -1.364 36.496 38.000 -0.234 0.000 1.065 230 I HN 0.224 nan 8.210 nan 0.000 0.418 231 S N 1.130 116.787 115.700 -0.071 0.000 2.395 231 S HA 0.051 4.521 4.470 0.000 0.000 0.225 231 S C 2.187 176.765 174.600 -0.036 0.000 1.027 231 S CA 0.655 58.830 58.200 -0.042 0.000 0.965 231 S CB -0.345 62.839 63.200 -0.027 0.000 0.812 231 S HN 0.344 nan 8.310 nan 0.000 0.482 232 A N 1.856 124.653 122.820 -0.039 0.000 2.014 232 A HA 0.153 4.473 4.320 0.000 0.000 0.218 232 A C 2.266 179.830 177.584 -0.032 0.000 1.163 232 A CA 0.994 53.013 52.037 -0.031 0.000 0.652 232 A CB -0.598 18.385 19.000 -0.028 0.000 0.808 232 A HN 0.546 nan 8.150 nan 0.000 0.449 233 R N -0.527 119.947 120.500 -0.043 0.000 2.066 233 R HA -0.148 4.192 4.340 0.000 0.000 0.232 233 R C 2.492 178.773 176.300 -0.032 0.000 1.131 233 R CA 1.583 57.658 56.100 -0.040 0.000 0.955 233 R CB -0.294 29.974 30.300 -0.053 0.000 0.851 233 R HN 0.435 nan 8.270 nan 0.000 0.432 234 R N 0.632 121.112 120.500 -0.034 0.000 2.293 234 R HA -0.093 4.247 4.340 0.000 0.000 0.219 234 R C 1.448 177.736 176.300 -0.020 0.000 1.091 234 R CA 1.810 57.895 56.100 -0.025 0.000 1.004 234 R CB -1.400 28.885 30.300 -0.025 0.000 0.865 234 R HN 0.458 nan 8.270 nan 0.000 0.469 235 N N -0.822 117.866 118.700 -0.020 0.000 2.349 235 N HA 0.145 4.885 4.740 0.000 0.000 0.180 235 N C 2.031 177.533 175.510 -0.014 0.000 1.024 235 N CA 1.119 54.160 53.050 -0.015 0.000 0.869 235 N CB 0.002 38.480 38.487 -0.015 0.000 1.022 235 N HN 0.396 nan 8.380 nan 0.000 0.433 236 A N 0.722 123.533 122.820 -0.016 0.000 1.855 236 A HA -0.088 4.232 4.320 0.000 0.000 0.215 236 A C 1.954 179.530 177.584 -0.013 0.000 1.191 236 A CA 1.243 53.271 52.037 -0.014 0.000 0.613 236 A CB -0.503 18.487 19.000 -0.016 0.000 0.829 236 A HN 0.241 nan 8.150 nan 0.000 0.442 237 M N -0.231 119.359 119.600 -0.016 0.000 2.279 237 M HA -0.115 4.365 4.480 0.000 0.000 0.264 237 M C 1.521 177.813 176.300 -0.013 0.000 1.062 237 M CA 1.628 56.919 55.300 -0.015 0.000 1.099 237 M CB -1.472 31.117 32.600 -0.018 0.000 1.394 237 M HN 0.583 nan 8.290 nan 0.000 0.426 238 D N -0.180 120.212 120.400 -0.012 0.000 2.234 238 D HA -0.089 4.551 4.640 0.000 0.000 0.205 238 D C 1.649 177.945 176.300 -0.007 0.000 0.962 238 D CA 0.981 54.975 54.000 -0.010 0.000 0.855 238 D CB 0.097 40.891 40.800 -0.009 0.000 0.951 238 D HN 0.387 nan 8.370 nan 0.000 0.500 239 N N -0.987 117.708 118.700 -0.007 0.000 2.290 239 N HA 0.052 4.792 4.740 0.000 0.000 0.179 239 N C 1.616 177.123 175.510 -0.004 0.000 1.016 239 N CA 0.814 53.861 53.050 -0.005 0.000 0.871 239 N CB 0.072 38.557 38.487 -0.005 0.000 0.987 239 N HN 0.157 nan 8.380 nan 0.000 0.431 240 A N 0.282 123.098 122.820 -0.006 0.000 1.930 240 A HA -0.131 4.189 4.320 0.000 0.000 0.217 240 A C 2.198 179.778 177.584 -0.007 0.000 1.175 240 A CA 1.784 53.818 52.037 -0.006 0.000 0.627 240 A CB -0.763 18.232 19.000 -0.009 0.000 0.815 240 A HN 0.419 nan 8.150 nan 0.000 0.443 241 S N -0.294 115.401 115.700 -0.008 0.000 2.406 241 S HA -0.054 4.416 4.470 0.000 0.000 0.228 241 S C 2.087 176.684 174.600 -0.005 0.000 1.020 241 S CA 1.694 59.889 58.200 -0.009 0.000 0.965 241 S CB -0.546 62.648 63.200 -0.010 0.000 0.798 241 S HN 0.714 nan 8.310 nan 0.000 0.488 242 K N 1.685 122.083 120.400 -0.003 0.000 2.147 242 K HA 0.027 4.347 4.320 0.000 0.000 0.205 242 K C 1.911 178.515 176.600 0.005 0.000 1.049 242 K CA 1.627 57.914 56.287 0.001 0.000 0.936 242 K CB -1.412 31.089 32.500 0.001 0.000 0.722 242 K HN 0.541 nan 8.250 nan 0.000 0.446 243 N N 0.187 118.890 118.700 0.005 0.000 2.135 243 N HA 0.032 4.772 4.740 0.000 0.000 0.186 243 N C 2.074 177.592 175.510 0.014 0.000 1.027 243 N CA 1.625 54.681 53.050 0.011 0.000 0.849 243 N CB -0.288 38.204 38.487 0.009 0.000 1.002 243 N HN 0.492 nan 8.380 nan 0.000 0.425 244 A N 0.069 122.891 122.820 0.003 0.000 1.929 244 A HA 0.093 4.414 4.320 0.000 0.000 0.216 244 A C 2.284 179.868 177.584 0.001 0.000 1.176 244 A CA 1.628 53.662 52.037 -0.004 0.000 0.628 244 A CB -1.128 17.861 19.000 -0.019 0.000 0.816 244 A HN 0.340 nan 8.150 nan 0.000 0.444 245 G N -0.146 108.656 108.800 0.002 0.000 2.450 245 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 245 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 245 G C 1.061 175.973 174.900 0.020 0.000 1.130 245 G CA 1.336 46.440 45.100 0.005 0.000 0.760 245 G HN 0.468 nan 8.290 nan 0.000 0.557 246 D N 0.099 120.515 120.400 0.026 0.000 2.103 246 D HA 0.042 4.682 4.640 0.000 0.000 0.199 246 D C 2.989 179.331 176.300 0.069 0.000 0.978 246 D CA 1.654 55.677 54.000 0.039 0.000 0.829 246 D CB -0.622 40.197 40.800 0.033 0.000 0.981 246 D HN 0.320 nan 8.370 nan 0.000 0.464 247 M N 0.377 120.026 119.600 0.083 0.000 2.117 247 M HA -0.054 4.426 4.480 0.000 0.000 0.262 247 M C 2.497 178.923 176.300 0.211 0.000 1.065 247 M CA 1.362 56.760 55.300 0.164 0.000 1.114 247 M CB -1.646 31.028 32.600 0.123 0.000 1.361 247 M HN 0.049 nan 8.290 nan 0.000 0.408 248 I N 0.478 121.098 120.570 0.084 0.000 2.163 248 I HA -0.322 3.848 4.170 0.000 0.000 0.243 248 I C 2.483 178.662 176.117 0.102 0.000 1.085 248 I CA 1.978 63.313 61.300 0.059 0.000 1.347 248 I CB -0.628 37.373 38.000 0.001 0.000 1.044 248 I HN 0.613 nan 8.210 nan 0.000 0.408 249 N N 0.835 119.582 118.700 0.078 0.000 2.043 249 N HA -0.223 4.517 4.740 0.000 0.000 0.193 249 N C 2.155 177.715 175.510 0.084 0.000 1.037 249 N CA 2.394 55.483 53.050 0.064 0.000 0.851 249 N CB -0.304 38.209 38.487 0.043 0.000 1.027 249 N HN 0.251 nan 8.380 nan 0.000 0.422 250 R N -0.254 120.305 120.500 0.097 0.000 2.083 250 R HA -0.120 4.220 4.340 0.000 0.000 0.237 250 R C 2.377 178.704 176.300 0.045 0.000 1.137 250 R CA 2.026 58.159 56.100 0.056 0.000 0.951 250 R CB -1.999 28.322 30.300 0.034 0.000 0.851 250 R HN 0.506 nan 8.270 nan 0.000 0.434 251 Y N 1.238 121.556 120.300 0.029 0.000 2.274 251 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 251 Y C 3.082 179.028 175.900 0.075 0.000 1.145 251 Y CA 1.848 59.977 58.100 0.047 0.000 1.203 251 Y CB 0.025 38.508 38.460 0.037 0.000 0.984 251 Y HN 0.295 nan 8.280 nan 0.000 0.533 252 S N 0.227 116.046 115.700 0.198 0.000 2.359 252 S HA -0.201 4.269 4.470 0.000 0.000 0.224 252 S C 2.002 176.690 174.600 0.147 0.000 1.035 252 S CA 1.600 59.880 58.200 0.134 0.000 1.018 252 S CB -0.504 62.734 63.200 0.063 0.000 0.876 252 S HN 0.389 nan 8.310 nan 0.000 0.448 253 I N 1.134 121.761 120.570 0.094 0.000 2.286 253 I HA -0.165 4.005 4.170 0.000 0.000 0.248 253 I C 2.273 178.424 176.117 0.056 0.000 1.115 253 I CA 1.024 62.361 61.300 0.063 0.000 1.392 253 I CB -0.350 37.667 38.000 0.028 0.000 1.065 253 I HN 0.257 nan 8.210 nan 0.000 0.418 254 L N -0.226 121.024 121.223 0.044 0.000 2.109 254 L HA -0.247 4.093 4.340 0.000 0.000 0.207 254 L C 2.731 179.639 176.870 0.063 0.000 1.086 254 L CA 1.471 56.317 54.840 0.010 0.000 0.760 254 L CB -0.375 41.638 42.059 -0.076 0.000 0.910 254 L HN 0.236 nan 8.230 nan 0.000 0.437 255 Y N 1.168 121.485 120.300 0.028 0.000 2.081 255 Y HA -0.353 4.197 4.550 0.000 0.000 0.280 255 Y C 2.490 178.402 175.900 0.020 0.000 1.163 255 Y CA 2.263 60.386 58.100 0.038 0.000 1.135 255 Y CB -0.180 38.312 38.460 0.054 0.000 0.970 255 Y HN 0.284 nan 8.280 nan 0.000 0.498 256 N N 0.268 119.075 118.700 0.178 0.000 2.142 256 N HA -0.140 4.600 4.740 0.000 0.000 0.186 256 N C 1.895 177.395 175.510 -0.017 0.000 1.023 256 N CA 1.565 54.669 53.050 0.090 0.000 0.852 256 N CB -0.414 38.148 38.487 0.126 0.000 0.998 256 N HN 0.432 nan 8.380 nan 0.000 0.424 257 R N 0.152 120.644 120.500 -0.012 0.000 2.103 257 R HA -0.067 4.273 4.340 0.000 0.000 0.242 257 R C 2.017 178.276 176.300 -0.069 0.000 1.142 257 R CA 1.639 57.719 56.100 -0.033 0.000 0.960 257 R CB -0.610 29.674 30.300 -0.026 0.000 0.858 257 R HN 0.269 nan 8.270 nan 0.000 0.439 258 T N 0.560 115.047 114.554 -0.110 0.000 2.701 258 T HA -0.156 4.194 4.350 0.000 0.000 0.263 258 T C 1.771 176.352 174.700 -0.199 0.000 1.040 258 T CA 1.197 63.204 62.100 -0.155 0.000 1.147 258 T CB -0.232 68.522 68.868 -0.190 0.000 0.865 258 T HN 0.309 nan 8.240 nan 0.000 0.426 259 R N 1.011 121.331 120.500 -0.301 0.000 2.112 259 R HA -0.212 4.128 4.340 0.000 0.000 0.242 259 R C 2.524 178.756 176.300 -0.114 0.000 1.137 259 R CA 1.963 57.919 56.100 -0.241 0.000 0.944 259 R CB -0.293 29.882 30.300 -0.208 0.000 0.857 259 R HN 0.496 nan 8.270 nan 0.000 0.435 260 Q N -0.590 119.163 119.800 -0.078 0.000 2.061 260 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 260 Q C 2.179 178.152 176.000 -0.044 0.000 0.984 260 Q CA 1.837 57.614 55.803 -0.044 0.000 0.846 260 Q CB -0.187 28.534 28.738 -0.028 0.000 0.902 260 Q HN 0.515 nan 8.270 nan 0.000 0.421 261 A N 0.192 122.979 122.820 -0.054 0.000 1.933 261 A HA -0.149 4.171 4.320 0.000 0.000 0.218 261 A C 2.304 179.861 177.584 -0.046 0.000 1.175 261 A CA 1.424 53.434 52.037 -0.046 0.000 0.628 261 A CB -0.631 18.340 19.000 -0.049 0.000 0.814 261 A HN 0.225 nan 8.150 nan 0.000 0.444 262 V N 0.137 120.015 119.914 -0.060 0.000 2.307 262 V HA -0.253 3.867 4.120 0.000 0.000 0.245 262 V C 2.417 178.489 176.094 -0.037 0.000 1.045 262 V CA 1.961 64.230 62.300 -0.053 0.000 1.024 262 V CB -0.698 31.083 31.823 -0.070 0.000 0.651 262 V HN 0.574 nan 8.190 nan 0.000 0.449 263 I N 0.387 120.936 120.570 -0.036 0.000 2.127 263 I HA -0.266 3.904 4.170 0.000 0.000 0.241 263 I C 2.566 178.672 176.117 -0.019 0.000 1.075 263 I CA 2.115 63.401 61.300 -0.023 0.000 1.334 263 I CB -0.832 37.157 38.000 -0.019 0.000 1.040 263 I HN 0.336 nan 8.210 nan 0.000 0.405 264 T N 0.541 115.083 114.554 -0.020 0.000 2.788 264 T HA -0.134 4.216 4.350 0.000 0.000 0.268 264 T C 1.662 176.353 174.700 -0.016 0.000 1.044 264 T CA 1.465 63.555 62.100 -0.016 0.000 1.139 264 T CB -0.355 68.502 68.868 -0.017 0.000 0.867 264 T HN 0.285 nan 8.240 nan 0.000 0.454 265 N N 1.187 119.876 118.700 -0.019 0.000 2.135 265 N HA -0.014 4.726 4.740 0.000 0.000 0.186 265 N C 1.898 177.400 175.510 -0.014 0.000 1.027 265 N CA 0.889 53.929 53.050 -0.017 0.000 0.849 265 N CB -0.308 38.167 38.487 -0.020 0.000 1.002 265 N HN 0.524 nan 8.380 nan 0.000 0.425 266 E N 0.041 120.232 120.200 -0.015 0.000 2.204 266 E HA -0.147 4.203 4.350 0.000 0.000 0.195 266 E C 1.539 178.133 176.600 -0.009 0.000 0.990 266 E CA 0.483 56.876 56.400 -0.012 0.000 0.821 266 E CB 0.010 29.703 29.700 -0.012 0.000 0.750 266 E HN 0.151 nan 8.360 nan 0.000 0.477 267 L N -0.034 121.184 121.223 -0.009 0.000 2.102 267 L HA -0.057 4.283 4.340 0.000 0.000 0.202 267 L C 2.180 179.047 176.870 -0.007 0.000 1.076 267 L CA 1.023 55.859 54.840 -0.007 0.000 0.761 267 L CB -0.308 41.747 42.059 -0.007 0.000 0.921 267 L HN -0.114 nan 8.230 nan 0.000 0.444 268 V N 0.274 120.183 119.914 -0.008 0.000 2.324 268 V HA -0.340 3.780 4.120 0.000 0.000 0.250 268 V C 2.382 178.472 176.094 -0.006 0.000 1.060 268 V CA 2.102 64.397 62.300 -0.007 0.000 1.042 268 V CB -0.676 31.142 31.823 -0.008 0.000 0.650 268 V HN 0.530 nan 8.190 nan 0.000 0.450 269 D N -0.062 120.334 120.400 -0.007 0.000 2.087 269 D HA -0.167 4.473 4.640 0.000 0.000 0.192 269 D C 1.997 178.294 176.300 -0.005 0.000 0.993 269 D CA 1.701 55.697 54.000 -0.006 0.000 0.828 269 D CB -0.212 40.584 40.800 -0.007 0.000 0.968 269 D HN 0.433 nan 8.370 nan 0.000 0.448 270 I N 0.421 120.989 120.570 -0.005 0.000 2.286 270 I HA -0.232 3.938 4.170 0.000 0.000 0.248 270 I C 2.069 178.184 176.117 -0.003 0.000 1.115 270 I CA 0.318 61.616 61.300 -0.004 0.000 1.392 270 I CB 0.015 38.013 38.000 -0.003 0.000 1.065 270 I HN 0.081 nan 8.210 nan 0.000 0.418 271 I N 0.338 120.906 120.570 -0.004 0.000 2.353 271 I HA -0.187 3.983 4.170 0.000 0.000 0.248 271 I C 2.516 178.631 176.117 -0.003 0.000 1.119 271 I CA 1.609 62.907 61.300 -0.003 0.000 1.417 271 I CB -1.678 36.320 38.000 -0.004 0.000 1.078 271 I HN 0.210 nan 8.210 nan 0.000 0.421 272 T N 0.553 115.105 114.554 -0.003 0.000 2.857 272 T HA -0.030 4.320 4.350 0.000 0.000 0.266 272 T C 1.807 176.505 174.700 -0.003 0.000 1.048 272 T CA 1.272 63.370 62.100 -0.003 0.000 1.139 272 T CB -0.565 68.300 68.868 -0.004 0.000 0.874 272 T HN 0.482 nan 8.240 nan 0.000 0.455 273 G N 0.518 109.316 108.800 -0.003 0.000 2.776 273 G HA2 0.256 4.216 3.960 0.000 0.000 0.209 273 G HA3 0.256 4.216 3.960 0.000 0.000 0.209 273 G C 0.852 175.751 174.900 -0.002 0.000 1.145 273 G CA 0.498 45.597 45.100 -0.002 0.000 0.791 273 G HN 0.568 nan 8.290 nan 0.000 0.530 274 A N -0.549 122.270 122.820 -0.002 0.000 2.676 274 A HA 0.680 5.000 4.320 0.000 0.000 0.297 274 A C 1.062 178.645 177.584 -0.002 0.000 1.132 274 A CA 0.301 52.337 52.037 -0.002 0.000 0.972 274 A CB 0.398 19.397 19.000 -0.002 0.000 1.197 274 A HN 0.117 nan 8.150 nan 0.000 0.524 275 S N -1.142 114.557 115.700 -0.002 0.000 2.744 275 S HA 0.209 4.679 4.470 0.000 0.000 0.265 275 S C 0.782 175.381 174.600 -0.002 0.000 1.065 275 S CA 0.105 58.304 58.200 -0.002 0.000 1.191 275 S CB 0.165 63.364 63.200 -0.002 0.000 1.150 275 S HN 0.504 nan 8.310 nan 0.000 0.646 276 S N 0.000 115.699 115.700 -0.002 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517