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 43c9_1_H DATA FIRST_RESID 0 DATA SEQUENCE GQVQLVESGP GLVAPSQSLS ITcTVSGISL SRYNVHWVRQ SPGKGLEWLG DATA SEQUENCE MIWGGGSIEY NPALKSRLSI SKDNSKSQIF LKLQTDDSAM YYcVSYGYGG DATA SEQUENCE FSYWGQGTLV TVS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.882 174.900 -0.030 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 1 Q N 0.739 120.520 119.800 -0.033 0.000 1.927 1 Q HA -0.047 4.293 4.340 0.000 0.000 0.210 1 Q C 1.548 177.465 176.000 -0.139 0.000 1.001 1 Q CA 1.811 57.572 55.803 -0.071 0.000 0.862 1 Q CB -0.203 28.501 28.738 -0.058 0.000 0.934 1 Q HN 0.546 nan 8.270 nan 0.000 0.420 2 V N 1.029 120.807 119.914 -0.226 0.000 2.583 2 V HA 0.272 4.392 4.120 0.000 0.000 0.287 2 V C -0.551 175.380 176.094 -0.271 0.000 1.051 2 V CA -0.160 61.897 62.300 -0.405 0.000 1.010 2 V CB 1.176 32.397 31.823 -1.003 0.000 0.988 2 V HN 0.366 nan 8.190 nan 0.000 0.478 3 Q N 3.792 123.447 119.800 -0.243 0.000 2.340 3 Q HA 0.639 4.979 4.340 0.000 0.000 0.276 3 Q C -1.514 174.396 176.000 -0.150 0.000 1.048 3 Q CA -0.493 55.228 55.803 -0.136 0.000 0.832 3 Q CB 2.855 31.543 28.738 -0.083 0.000 1.373 3 Q HN 0.621 nan 8.270 nan 0.000 0.409 4 L N 2.290 123.458 121.223 -0.091 0.000 2.316 4 L HA 0.659 4.999 4.340 0.000 0.000 0.280 4 L C -1.077 175.779 176.870 -0.024 0.000 1.006 4 L CA -1.008 53.777 54.840 -0.092 0.000 0.836 4 L CB 1.429 43.432 42.059 -0.094 0.000 1.221 4 L HN 0.373 nan 8.230 nan 0.000 0.418 5 V N 3.243 123.139 119.914 -0.031 0.000 2.376 5 V HA 0.301 4.421 4.120 0.000 0.000 0.287 5 V C -0.091 176.019 176.094 0.026 0.000 1.015 5 V CA -0.746 61.559 62.300 0.009 0.000 0.834 5 V CB 1.646 33.468 31.823 -0.002 0.000 1.001 5 V HN 0.686 nan 8.190 nan 0.000 0.428 6 E N 3.537 123.782 120.200 0.074 0.000 2.175 6 E HA 0.574 4.924 4.350 0.000 0.000 0.278 6 E C -0.571 176.070 176.600 0.069 0.000 0.969 6 E CA -0.553 55.917 56.400 0.116 0.000 0.796 6 E CB 1.968 31.816 29.700 0.247 0.000 1.104 6 E HN 0.551 nan 8.360 nan 0.000 0.395 7 S N 1.332 117.063 115.700 0.052 0.000 2.503 7 S HA 0.908 5.378 4.470 0.000 0.000 0.301 7 S C 0.122 174.719 174.600 -0.006 0.000 1.087 7 S CA -0.316 57.896 58.200 0.019 0.000 1.042 7 S CB 1.926 65.137 63.200 0.018 0.000 1.043 7 S HN 0.847 nan 8.310 nan 0.000 0.489 8 G N 0.792 109.573 108.800 -0.032 0.000 2.706 8 G HA2 0.668 4.628 3.960 0.000 0.000 0.307 8 G HA3 0.668 4.628 3.960 0.000 0.000 0.307 8 G C -2.376 172.486 174.900 -0.065 0.000 1.307 8 G CA -0.903 44.152 45.100 -0.074 0.000 0.790 8 G HN 0.561 nan 8.290 nan 0.000 0.503 9 P HA 0.191 nan 4.420 nan 0.000 0.251 9 P C 1.372 178.641 177.300 -0.053 0.000 1.223 9 P CA 1.433 64.493 63.100 -0.066 0.000 0.796 9 P CB 0.522 32.176 31.700 -0.076 0.000 1.068 10 G N 1.603 110.371 108.800 -0.054 0.000 2.574 10 G HA2 -0.302 3.658 3.960 0.000 0.000 0.301 10 G HA3 -0.302 3.658 3.960 0.000 0.000 0.301 10 G C -0.195 174.685 174.900 -0.033 0.000 1.166 10 G CA 0.097 45.177 45.100 -0.034 0.000 0.971 10 G HN 0.349 nan 8.290 nan 0.000 0.542 11 L N 0.991 122.200 121.223 -0.023 0.000 2.477 11 L HA 0.466 4.806 4.340 0.000 0.000 0.272 11 L C 0.138 176.991 176.870 -0.028 0.000 1.157 11 L CA -0.169 54.658 54.840 -0.020 0.000 0.889 11 L CB 0.667 42.717 42.059 -0.014 0.000 1.158 11 L HN 0.425 nan 8.230 nan 0.000 0.473 12 V N 2.725 122.621 119.914 -0.030 0.000 2.888 12 V HA 0.562 4.683 4.120 0.000 0.000 0.309 12 V C 0.078 176.155 176.094 -0.027 0.000 1.114 12 V CA -0.807 61.471 62.300 -0.036 0.000 0.940 12 V CB 1.961 33.751 31.823 -0.056 0.000 1.021 12 V HN 0.854 nan 8.190 nan 0.000 0.426 13 A N 5.395 128.200 122.820 -0.026 0.000 2.304 13 A HA 0.848 5.168 4.320 0.000 0.000 0.271 13 A C -2.528 175.043 177.584 -0.021 0.000 1.091 13 A CA -1.381 50.644 52.037 -0.020 0.000 0.812 13 A CB 0.252 19.241 19.000 -0.018 0.000 1.056 13 A HN 0.643 nan 8.150 nan 0.000 0.489 14 P HA 0.124 nan 4.420 nan 0.000 0.272 14 P C 0.956 178.245 177.300 -0.018 0.000 1.254 14 P CA 1.460 64.551 63.100 -0.015 0.000 0.795 14 P CB 0.593 32.288 31.700 -0.009 0.000 1.022 15 S N -2.509 113.180 115.700 -0.018 0.000 1.998 15 S HA -0.338 4.132 4.470 0.000 0.000 0.225 15 S C 0.609 175.193 174.600 -0.027 0.000 1.062 15 S CA 1.483 59.671 58.200 -0.021 0.000 1.630 15 S CB -2.043 61.146 63.200 -0.017 0.000 2.147 15 S HN 0.720 nan 8.310 nan 0.000 0.569 16 Q N 2.608 122.389 119.800 -0.030 0.000 2.417 16 Q HA 0.508 4.848 4.340 0.000 0.000 0.241 16 Q C 0.437 176.408 176.000 -0.048 0.000 1.008 16 Q CA 0.167 55.948 55.803 -0.038 0.000 0.901 16 Q CB 0.845 29.560 28.738 -0.037 0.000 1.259 16 Q HN 0.801 nan 8.270 nan 0.000 0.489 17 S N 2.022 117.689 115.700 -0.055 0.000 2.608 17 S HA 0.409 4.879 4.470 0.000 0.000 0.261 17 S C -0.476 174.070 174.600 -0.090 0.000 1.314 17 S CA -0.852 57.306 58.200 -0.069 0.000 0.992 17 S CB 0.889 64.050 63.200 -0.065 0.000 0.935 17 S HN 0.537 nan 8.310 nan 0.000 0.564 18 L N 0.703 121.856 121.223 -0.116 0.000 2.410 18 L HA 0.683 5.023 4.340 0.000 0.000 0.270 18 L C -1.104 175.662 176.870 -0.175 0.000 0.983 18 L CA -0.217 54.523 54.840 -0.166 0.000 0.822 18 L CB 1.948 43.872 42.059 -0.225 0.000 1.285 18 L HN 0.771 nan 8.230 nan 0.000 0.409 19 S N 6.070 121.670 115.700 -0.167 0.000 2.605 19 S HA 0.761 5.231 4.470 0.000 0.000 0.308 19 S C -0.618 173.889 174.600 -0.154 0.000 1.113 19 S CA -0.400 57.720 58.200 -0.134 0.000 1.049 19 S CB 1.032 64.190 63.200 -0.071 0.000 1.001 19 S HN 0.526 nan 8.310 nan 0.000 0.480 20 I N 1.881 122.335 120.570 -0.193 0.000 2.785 20 I HA 0.527 4.697 4.170 0.000 0.000 0.302 20 I C -0.494 175.602 176.117 -0.035 0.000 1.069 20 I CA -0.567 60.618 61.300 -0.193 0.000 1.045 20 I CB 2.642 40.386 38.000 -0.426 0.000 1.236 20 I HN 0.413 nan 8.210 nan 0.000 0.429 21 T N 3.159 117.751 114.554 0.063 0.000 2.890 21 T HA 0.191 4.541 4.350 0.000 0.000 0.295 21 T C -0.977 173.804 174.700 0.135 0.000 0.993 21 T CA -0.304 61.855 62.100 0.098 0.000 0.979 21 T CB 1.175 70.089 68.868 0.078 0.000 0.967 21 T HN 0.642 nan 8.240 nan 0.000 0.441 22 c N 4.539 123.245 118.600 0.176 0.000 2.325 22 c HA 0.668 5.238 4.570 0.000 0.000 0.347 22 c C 0.427 174.440 174.090 -0.129 0.000 1.263 22 c CA -0.066 56.283 56.329 0.034 0.000 1.806 22 c CB -1.161 41.246 42.510 -0.170 0.000 2.405 22 c HN 0.898 nan 8.230 nan 0.000 0.537 23 T N 6.130 120.625 114.554 -0.098 0.000 2.770 23 T HA 0.433 4.783 4.350 0.000 0.000 0.283 23 T C -0.193 174.431 174.700 -0.126 0.000 0.988 23 T CA -0.264 61.766 62.100 -0.116 0.000 0.957 23 T CB 1.156 69.981 68.868 -0.071 0.000 0.930 23 T HN 0.583 nan 8.240 nan 0.000 0.443 24 V N 3.720 123.541 119.914 -0.154 0.000 2.617 24 V HA 0.710 4.830 4.120 0.000 0.000 0.298 24 V C 0.192 176.187 176.094 -0.165 0.000 1.048 24 V CA -0.662 61.528 62.300 -0.183 0.000 0.964 24 V CB 1.729 33.417 31.823 -0.224 0.000 1.004 24 V HN 1.055 nan 8.190 nan 0.000 0.466 25 S N 1.669 117.254 115.700 -0.192 0.000 2.677 25 S HA 0.708 5.178 4.470 0.000 0.000 0.283 25 S C 0.320 174.786 174.600 -0.223 0.000 1.159 25 S CA 0.041 58.141 58.200 -0.167 0.000 1.001 25 S CB 1.514 64.639 63.200 -0.125 0.000 1.032 25 S HN 2.012 nan 8.310 nan 0.000 0.487 26 G N 1.932 110.613 108.800 -0.198 0.000 2.176 26 G HA2 -0.150 3.810 3.960 0.000 0.000 0.232 26 G HA3 -0.150 3.810 3.960 0.000 0.000 0.232 26 G C -0.130 174.602 174.900 -0.280 0.000 0.986 26 G CA 0.118 45.086 45.100 -0.220 0.000 0.643 26 G HN 1.838 nan 8.290 nan 0.000 0.522 27 I N -3.139 117.241 120.570 -0.316 0.000 2.918 27 I HA 0.807 4.977 4.170 0.000 0.000 0.301 27 I C -0.511 175.458 176.117 -0.246 0.000 1.312 27 I CA -1.133 59.942 61.300 -0.375 0.000 1.007 27 I CB 1.897 39.383 38.000 -0.856 0.000 1.281 27 I HN 0.062 nan 8.210 nan 0.000 0.440 28 S N 2.975 118.612 115.700 -0.104 0.000 2.508 28 S HA 0.550 5.020 4.470 0.000 0.000 0.284 28 S C 0.867 175.500 174.600 0.055 0.000 1.192 28 S CA -0.747 57.447 58.200 -0.009 0.000 1.070 28 S CB 1.122 64.353 63.200 0.053 0.000 1.004 28 S HN 0.698 nan 8.310 nan 0.000 0.493 29 L N 3.664 124.902 121.223 0.024 0.000 2.093 29 L HA -0.093 4.247 4.340 0.000 0.000 0.208 29 L C 2.549 179.491 176.870 0.121 0.000 1.085 29 L CA 1.070 55.945 54.840 0.059 0.000 0.755 29 L CB -0.729 41.339 42.059 0.015 0.000 0.904 29 L HN 0.649 nan 8.230 nan 0.000 0.435 30 S N -0.131 115.632 115.700 0.106 0.000 2.380 30 S HA -0.305 4.165 4.470 0.000 0.000 0.229 30 S C 2.038 176.726 174.600 0.147 0.000 1.043 30 S CA 1.814 60.081 58.200 0.112 0.000 1.038 30 S CB -0.396 62.858 63.200 0.090 0.000 0.872 30 S HN 0.404 nan 8.310 nan 0.000 0.456 31 R N -0.718 119.894 120.500 0.188 0.000 2.140 31 R HA 0.128 4.468 4.340 0.000 0.000 0.213 31 R C -0.138 176.298 176.300 0.227 0.000 1.059 31 R CA 0.469 56.698 56.100 0.215 0.000 1.000 31 R CB 0.100 30.555 30.300 0.258 0.000 0.910 31 R HN 0.328 nan 8.270 nan 0.000 0.455 32 Y N 0.265 120.611 120.300 0.078 0.000 2.432 32 Y HA 0.307 4.857 4.550 0.000 0.000 0.322 32 Y C -0.227 175.702 175.900 0.048 0.000 1.246 32 Y CA -0.978 57.157 58.100 0.058 0.000 1.268 32 Y CB 1.019 39.478 38.460 -0.001 0.000 1.276 32 Y HN -0.060 nan 8.280 nan 0.000 0.499 33 N N 0.523 119.322 118.700 0.166 0.000 2.392 33 N HA 0.433 5.173 4.740 0.000 0.000 0.283 33 N C -1.533 173.997 175.510 0.034 0.000 1.003 33 N CA -0.436 52.653 53.050 0.065 0.000 0.892 33 N CB 1.924 40.408 38.487 -0.006 0.000 1.193 33 N HN 0.207 nan 8.380 nan 0.000 0.487 34 V N 2.756 122.648 119.914 -0.037 0.000 2.459 34 V HA 0.360 4.481 4.120 0.000 0.000 0.295 34 V C 0.065 176.089 176.094 -0.117 0.000 1.029 34 V CA -0.655 61.554 62.300 -0.152 0.000 0.874 34 V CB 1.087 32.724 31.823 -0.310 0.000 0.985 34 V HN 0.615 nan 8.190 nan 0.000 0.438 35 H N 2.154 120.972 119.070 -0.421 0.000 2.616 35 H HA 0.416 4.973 4.556 0.000 0.000 0.353 35 H C -1.468 173.548 175.328 -0.519 0.000 1.170 35 H CA -0.738 55.098 56.048 -0.354 0.000 1.212 35 H CB 2.183 31.894 29.762 -0.085 0.000 1.653 35 H HN 0.585 nan 8.280 nan 0.000 0.537 36 W N 1.796 122.967 121.300 -0.216 0.000 2.424 36 W HA 0.437 5.097 4.660 0.000 0.000 0.318 36 W C -1.038 175.364 176.519 -0.195 0.000 1.016 36 W CA -0.445 56.804 57.345 -0.160 0.000 1.268 36 W CB 1.504 30.879 29.460 -0.141 0.000 1.297 36 W HN 0.156 nan 8.180 nan 0.000 0.428 37 V N 4.129 124.167 119.914 0.207 0.000 2.960 37 V HA 0.677 4.797 4.120 0.000 0.000 0.315 37 V C -0.244 175.958 176.094 0.181 0.000 1.087 37 V CA -1.236 61.161 62.300 0.163 0.000 0.982 37 V CB 2.240 34.161 31.823 0.163 0.000 1.039 37 V HN 0.547 nan 8.190 nan 0.000 0.437 38 R N 2.311 122.844 120.500 0.055 0.000 2.668 38 R HA 0.753 5.093 4.340 0.000 0.000 0.272 38 R C -1.494 174.822 176.300 0.027 0.000 1.019 38 R CA -0.780 55.222 56.100 -0.164 0.000 0.894 38 R CB 2.348 32.164 30.300 -0.807 0.000 1.228 38 R HN 0.704 nan 8.270 nan 0.000 0.460 39 Q N 1.443 121.279 119.800 0.061 0.000 2.456 39 Q HA 0.597 4.937 4.340 0.000 0.000 0.283 39 Q C -1.731 174.301 176.000 0.054 0.000 1.084 39 Q CA -0.697 55.174 55.803 0.112 0.000 0.801 39 Q CB 2.565 31.444 28.738 0.236 0.000 1.434 39 Q HN 0.948 nan 8.270 nan 0.000 0.419 40 S N 0.486 116.218 115.700 0.053 0.000 2.578 40 S HA 0.399 4.869 4.470 0.000 0.000 0.272 40 S C -2.647 171.976 174.600 0.038 0.000 1.145 40 S CA -0.915 57.308 58.200 0.039 0.000 0.835 40 S CB 1.235 64.450 63.200 0.026 0.000 1.104 40 S HN 0.540 nan 8.310 nan 0.000 0.458 41 P HA 0.167 nan 4.420 nan 0.000 0.225 41 P C 1.459 178.775 177.300 0.026 0.000 1.156 41 P CA 1.246 64.362 63.100 0.027 0.000 0.787 41 P CB -0.239 31.474 31.700 0.022 0.000 0.802 42 G N 0.349 109.164 108.800 0.026 0.000 2.408 42 G HA2 -0.118 3.842 3.960 0.000 0.000 0.213 42 G HA3 -0.118 3.842 3.960 0.000 0.000 0.213 42 G C 1.332 176.249 174.900 0.028 0.000 1.177 42 G CA 0.300 45.415 45.100 0.025 0.000 0.802 42 G HN 0.234 nan 8.290 nan 0.000 0.533 43 K N 0.176 120.593 120.400 0.030 0.000 2.367 43 K HA 0.358 4.678 4.320 0.000 0.000 0.194 43 K C 1.341 177.967 176.600 0.043 0.000 1.027 43 K CA 0.328 56.635 56.287 0.034 0.000 1.075 43 K CB 0.651 33.169 32.500 0.029 0.000 0.845 43 K HN 0.430 nan 8.250 nan 0.000 0.529 44 G N 1.886 110.713 108.800 0.045 0.000 2.598 44 G HA2 -0.303 3.658 3.960 0.000 0.000 0.244 44 G HA3 -0.303 3.658 3.960 0.000 0.000 0.244 44 G C -0.623 174.323 174.900 0.077 0.000 1.302 44 G CA -0.720 44.414 45.100 0.057 0.000 0.903 44 G HN 0.120 nan 8.290 nan 0.000 0.575 45 L N 0.990 122.273 121.223 0.100 0.000 2.326 45 L HA 0.579 4.919 4.340 0.000 0.000 0.278 45 L C 0.490 177.447 176.870 0.146 0.000 1.092 45 L CA 0.022 54.950 54.840 0.146 0.000 0.810 45 L CB 1.133 43.300 42.059 0.180 0.000 1.153 45 L HN 0.615 nan 8.230 nan 0.000 0.439 46 E N 2.343 122.634 120.200 0.152 0.000 2.263 46 E HA 0.136 4.486 4.350 0.000 0.000 0.268 46 E C -1.677 175.046 176.600 0.205 0.000 0.884 46 E CA -0.690 55.803 56.400 0.155 0.000 0.766 46 E CB 1.840 31.589 29.700 0.081 0.000 1.196 46 E HN 0.405 nan 8.360 nan 0.000 0.416 47 W N 5.364 126.710 121.300 0.076 0.000 2.287 47 W HA 0.223 4.883 4.660 0.000 0.000 0.313 47 W C -0.255 176.316 176.519 0.087 0.000 1.267 47 W CA -0.088 57.306 57.345 0.082 0.000 1.201 47 W CB 0.508 30.008 29.460 0.065 0.000 1.196 47 W HN 0.635 nan 8.180 nan 0.000 0.536 48 L N 5.098 126.051 121.223 -0.451 0.000 2.286 48 L HA 0.484 4.824 4.340 0.000 0.000 0.203 48 L C 1.312 177.762 176.870 -0.700 0.000 1.068 48 L CA 0.727 55.349 54.840 -0.363 0.000 0.811 48 L CB -0.606 41.379 42.059 -0.122 0.000 0.989 48 L HN 0.650 nan 8.230 nan 0.000 0.467 49 G N -0.253 107.710 108.800 -1.395 0.000 2.317 49 G HA2 0.449 4.409 3.960 0.000 0.000 0.293 49 G HA3 0.449 4.409 3.960 0.000 0.000 0.293 49 G C -1.577 172.703 174.900 -1.034 0.000 1.287 49 G CA -0.193 44.111 45.100 -1.326 0.000 0.850 49 G HN -0.015 nan 8.290 nan 0.000 0.515 50 M N -1.375 117.898 119.600 -0.545 0.000 2.833 50 M HA 0.833 5.313 4.480 0.000 0.000 0.270 50 M C -2.121 174.002 176.300 -0.295 0.000 1.209 50 M CA -1.023 54.021 55.300 -0.427 0.000 0.826 50 M CB 2.398 34.619 32.600 -0.632 0.000 1.657 50 M HN 0.813 nan 8.290 nan 0.000 0.492 51 I N 2.304 122.722 120.570 -0.255 0.000 2.503 51 I HA 0.470 4.640 4.170 0.000 0.000 0.282 51 I C -1.598 174.489 176.117 -0.050 0.000 1.059 51 I CA -0.218 61.030 61.300 -0.087 0.000 1.081 51 I CB 1.119 39.117 38.000 -0.003 0.000 1.210 51 I HN 0.853 nan 8.210 nan 0.000 0.450 52 W N 5.105 126.426 121.300 0.035 0.000 2.112 52 W HA 0.304 4.964 4.660 0.000 0.000 0.349 52 W C 1.711 178.267 176.519 0.062 0.000 1.289 52 W CA 0.489 57.870 57.345 0.061 0.000 1.256 52 W CB 0.214 29.705 29.460 0.052 0.000 1.148 52 W HN 0.630 nan 8.180 nan 0.000 0.590 53 G N 0.849 109.839 108.800 0.317 0.000 2.469 53 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 53 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 53 G C 1.408 176.417 174.900 0.182 0.000 1.136 53 G CA 0.900 46.128 45.100 0.214 0.000 0.759 53 G HN 0.788 nan 8.290 nan 0.000 0.562 54 G N -0.309 108.609 108.800 0.196 0.000 3.279 54 G HA2 0.404 4.364 3.960 0.000 0.000 0.230 54 G HA3 0.404 4.364 3.960 0.000 0.000 0.230 54 G C 1.184 176.163 174.900 0.131 0.000 1.230 54 G CA 0.379 45.557 45.100 0.130 0.000 0.891 54 G HN 1.356 nan 8.290 nan 0.000 0.518 55 G N -0.457 108.445 108.800 0.170 0.000 2.198 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 55 G C 0.484 175.485 174.900 0.169 0.000 1.025 55 G CA 0.529 45.722 45.100 0.155 0.000 0.769 55 G HN 0.945 nan 8.290 nan 0.000 0.507 56 S N -0.487 115.364 115.700 0.251 0.000 2.537 56 S HA 0.709 5.179 4.470 0.000 0.000 0.275 56 S C 0.481 175.295 174.600 0.356 0.000 1.272 56 S CA -0.664 57.683 58.200 0.244 0.000 1.050 56 S CB 0.367 63.611 63.200 0.074 0.000 0.961 56 S HN 0.477 nan 8.310 nan 0.000 0.496 57 I N 3.930 124.612 120.570 0.187 0.000 2.436 57 I HA 0.468 4.638 4.170 0.000 0.000 0.289 57 I C -0.124 175.966 176.117 -0.046 0.000 1.010 57 I CA -0.561 60.754 61.300 0.025 0.000 1.098 57 I CB 1.846 39.797 38.000 -0.082 0.000 1.266 57 I HN 0.589 nan 8.210 nan 0.000 0.434 58 E N 4.848 124.976 120.200 -0.119 0.000 2.244 58 E HA 0.627 4.977 4.350 0.000 0.000 0.266 58 E C -1.737 174.675 176.600 -0.312 0.000 0.914 58 E CA -0.796 55.599 56.400 -0.009 0.000 0.794 58 E CB 2.710 32.596 29.700 0.310 0.000 1.210 58 E HN 0.346 nan 8.360 nan 0.000 0.414 59 Y N 0.167 120.553 120.300 0.144 0.000 2.545 59 Y HA 0.222 4.772 4.550 0.000 0.000 0.348 59 Y C 0.050 176.033 175.900 0.138 0.000 1.002 59 Y CA -1.157 56.963 58.100 0.033 0.000 1.039 59 Y CB 1.463 39.945 38.460 0.036 0.000 1.271 59 Y HN 0.398 nan 8.280 nan 0.000 0.467 60 N N 4.522 123.370 118.700 0.246 0.000 2.442 60 N HA 0.090 4.830 4.740 0.000 0.000 0.265 60 N C -1.775 173.863 175.510 0.213 0.000 1.138 60 N CA -1.731 51.491 53.050 0.287 0.000 0.956 60 N CB 1.243 39.850 38.487 0.200 0.000 1.067 60 N HN 0.345 nan 8.380 nan 0.000 0.474 61 P HA -0.235 nan 4.420 nan 0.000 0.215 61 P C 0.931 178.282 177.300 0.084 0.000 1.163 61 P CA 1.755 64.933 63.100 0.131 0.000 0.894 61 P CB 0.027 31.798 31.700 0.119 0.000 0.791 62 A N -0.208 122.664 122.820 0.087 0.000 1.958 62 A HA -0.170 4.150 4.320 0.000 0.000 0.221 62 A C 2.343 179.952 177.584 0.041 0.000 1.178 62 A CA 2.044 54.118 52.037 0.061 0.000 0.642 62 A CB -1.462 17.579 19.000 0.069 0.000 0.816 62 A HN 0.259 nan 8.150 nan 0.000 0.453 63 L N -2.143 119.108 121.223 0.046 0.000 2.638 63 L HA 0.141 4.481 4.340 0.000 0.000 0.232 63 L C 2.061 178.912 176.870 -0.032 0.000 1.099 63 L CA 0.510 55.359 54.840 0.015 0.000 0.883 63 L CB -0.169 41.908 42.059 0.030 0.000 1.136 63 L HN 0.342 nan 8.230 nan 0.000 0.492 64 K N 0.940 121.325 120.400 -0.026 0.000 2.144 64 K HA -0.291 4.029 4.320 0.000 0.000 0.209 64 K C 2.314 178.779 176.600 -0.225 0.000 1.047 64 K CA 1.855 58.046 56.287 -0.160 0.000 0.927 64 K CB -0.071 32.401 32.500 -0.047 0.000 0.716 64 K HN 0.234 nan 8.250 nan 0.000 0.454 65 S N 0.491 116.125 115.700 -0.111 0.000 2.372 65 S HA -0.191 4.279 4.470 0.000 0.000 0.227 65 S C 1.561 176.094 174.600 -0.111 0.000 1.044 65 S CA 1.805 59.950 58.200 -0.091 0.000 1.050 65 S CB -0.130 63.042 63.200 -0.046 0.000 0.901 65 S HN 0.527 nan 8.310 nan 0.000 0.447 66 R N -0.277 120.161 120.500 -0.104 0.000 2.432 66 R HA 0.483 4.823 4.340 0.000 0.000 0.260 66 R C -0.198 176.033 176.300 -0.116 0.000 0.935 66 R CA -0.161 55.882 56.100 -0.094 0.000 1.080 66 R CB 0.178 30.443 30.300 -0.058 0.000 1.155 66 R HN 0.316 nan 8.270 nan 0.000 0.531 67 L N -0.021 121.095 121.223 -0.179 0.000 2.352 67 L HA 0.504 4.844 4.340 0.000 0.000 0.269 67 L C 0.008 176.757 176.870 -0.201 0.000 1.034 67 L CA -0.794 53.949 54.840 -0.162 0.000 0.806 67 L CB 1.906 43.907 42.059 -0.097 0.000 1.244 67 L HN -0.041 nan 8.230 nan 0.000 0.447 68 S N 2.153 117.854 115.700 0.001 0.000 2.652 68 S HA 0.610 5.080 4.470 0.000 0.000 0.273 68 S C -1.186 173.540 174.600 0.209 0.000 1.172 68 S CA -0.528 57.742 58.200 0.118 0.000 1.009 68 S CB 0.681 63.893 63.200 0.020 0.000 1.094 68 S HN 0.437 nan 8.310 nan 0.000 0.471 69 I N 3.996 124.779 120.570 0.356 0.000 2.569 69 I HA 0.685 4.855 4.170 0.000 0.000 0.296 69 I C 0.027 176.288 176.117 0.241 0.000 1.028 69 I CA -0.406 61.050 61.300 0.260 0.000 1.082 69 I CB 2.337 40.448 38.000 0.184 0.000 1.264 69 I HN 0.825 nan 8.210 nan 0.000 0.429 70 S N 4.818 120.694 115.700 0.295 0.000 2.727 70 S HA 0.786 5.256 4.470 0.000 0.000 0.278 70 S C -1.196 173.644 174.600 0.399 0.000 1.186 70 S CA -0.912 57.454 58.200 0.277 0.000 0.836 70 S CB 2.650 65.972 63.200 0.202 0.000 1.186 70 S HN 0.763 nan 8.310 nan 0.000 0.499 71 K N -0.556 120.064 120.400 0.367 0.000 2.615 71 K HA 0.695 5.015 4.320 0.000 0.000 0.291 71 K C -2.549 174.252 176.600 0.334 0.000 1.017 71 K CA -0.707 55.801 56.287 0.368 0.000 0.882 71 K CB 1.637 34.234 32.500 0.162 0.000 1.522 71 K HN 0.582 nan 8.250 nan 0.000 0.412 72 D N 0.310 120.892 120.400 0.304 0.000 2.386 72 D HA 0.288 4.928 4.640 0.000 0.000 0.247 72 D C -0.205 176.168 176.300 0.120 0.000 1.336 72 D CA -0.544 53.588 54.000 0.220 0.000 0.976 72 D CB 1.043 42.013 40.800 0.284 0.000 1.257 72 D HN 0.640 nan 8.370 nan 0.000 0.570 73 N N 1.355 120.106 118.700 0.086 0.000 2.094 73 N HA -0.174 4.566 4.740 0.000 0.000 0.191 73 N C 1.295 176.828 175.510 0.039 0.000 1.023 73 N CA 1.283 54.364 53.050 0.052 0.000 0.857 73 N CB 0.123 38.643 38.487 0.055 0.000 1.013 73 N HN 0.347 nan 8.380 nan 0.000 0.426 74 S N 1.670 117.401 115.700 0.051 0.000 2.377 74 S HA -0.128 4.342 4.470 0.000 0.000 0.224 74 S C 1.659 176.279 174.600 0.034 0.000 1.042 74 S CA 1.265 59.490 58.200 0.041 0.000 1.086 74 S CB -0.220 63.009 63.200 0.048 0.000 0.995 74 S HN 0.327 nan 8.310 nan 0.000 0.428 75 K N 1.229 121.660 120.400 0.052 0.000 2.504 75 K HA 0.154 4.474 4.320 0.000 0.000 0.195 75 K C 0.781 177.386 176.600 0.009 0.000 1.036 75 K CA 0.517 56.831 56.287 0.044 0.000 0.984 75 K CB -0.258 32.296 32.500 0.089 0.000 0.788 75 K HN 0.390 nan 8.250 nan 0.000 0.488 76 S N 1.265 116.961 115.700 -0.006 0.000 3.929 76 S HA -0.159 4.311 4.470 0.000 0.000 0.351 76 S C -0.611 173.927 174.600 -0.104 0.000 1.021 76 S CA 0.813 58.982 58.200 -0.052 0.000 1.049 76 S CB -1.414 61.749 63.200 -0.061 0.000 0.872 76 S HN 0.584 nan 8.310 nan 0.000 0.479 77 Q N 0.216 119.936 119.800 -0.134 0.000 2.340 77 Q HA 0.767 5.107 4.340 0.000 0.000 0.276 77 Q C -1.059 174.628 176.000 -0.522 0.000 1.048 77 Q CA -1.228 54.376 55.803 -0.332 0.000 0.832 77 Q CB 1.118 29.614 28.738 -0.404 0.000 1.373 77 Q HN 0.330 nan 8.270 nan 0.000 0.409 78 I N 1.754 122.026 120.570 -0.497 0.000 2.460 78 I HA 0.488 4.658 4.170 0.000 0.000 0.298 78 I C -0.910 175.031 176.117 -0.292 0.000 0.989 78 I CA -0.445 60.684 61.300 -0.286 0.000 1.173 78 I CB 0.867 38.771 38.000 -0.161 0.000 1.338 78 I HN 0.502 nan 8.210 nan 0.000 0.456 79 F N 5.805 125.948 119.950 0.322 0.000 2.508 79 F HA 0.690 5.217 4.527 0.000 0.000 0.325 79 F C -0.339 175.542 175.800 0.135 0.000 1.090 79 F CA -0.901 57.238 58.000 0.232 0.000 0.945 79 F CB 1.615 40.672 39.000 0.094 0.000 1.156 79 F HN 0.197 nan 8.300 nan 0.000 0.463 80 L N 2.778 123.946 121.223 -0.092 0.000 2.323 80 L HA 0.773 5.113 4.340 0.000 0.000 0.265 80 L C -1.267 175.441 176.870 -0.269 0.000 1.012 80 L CA -0.921 53.610 54.840 -0.516 0.000 0.820 80 L CB 1.980 43.148 42.059 -1.485 0.000 1.334 80 L HN 0.693 nan 8.230 nan 0.000 0.427 81 K N 3.429 123.696 120.400 -0.220 0.000 2.592 81 K HA 0.692 5.012 4.320 0.000 0.000 0.259 81 K C -2.303 174.220 176.600 -0.129 0.000 0.937 81 K CA -0.452 55.744 56.287 -0.151 0.000 0.874 81 K CB 1.061 33.513 32.500 -0.079 0.000 1.339 81 K HN 0.680 nan 8.250 nan 0.000 0.425 82 L N 2.486 123.690 121.223 -0.031 0.000 2.653 82 L HA 0.394 4.734 4.340 0.000 0.000 0.257 82 L C -1.424 175.440 176.870 -0.011 0.000 0.969 82 L CA -0.791 54.034 54.840 -0.024 0.000 0.869 82 L CB 2.766 44.803 42.059 -0.036 0.000 1.439 82 L HN 0.677 nan 8.230 nan 0.000 0.414 83 Q N -1.084 118.717 119.800 0.001 0.000 2.451 83 Q HA 0.341 4.681 4.340 0.000 0.000 0.281 83 Q C 0.484 176.492 176.000 0.013 0.000 1.099 83 Q CA -0.476 55.330 55.803 0.006 0.000 0.806 83 Q CB 2.302 31.046 28.738 0.009 0.000 1.419 83 Q HN 0.743 nan 8.270 nan 0.000 0.427 84 T N -2.792 111.769 114.554 0.011 0.000 2.946 84 T HA -0.155 4.196 4.350 0.000 0.000 0.271 84 T C 0.758 175.472 174.700 0.024 0.000 1.104 84 T CA 1.439 63.548 62.100 0.015 0.000 1.114 84 T CB -0.009 68.866 68.868 0.011 0.000 0.867 84 T HN 0.441 nan 8.240 nan 0.000 0.513 85 D N 1.164 121.579 120.400 0.025 0.000 2.325 85 D HA 0.079 4.719 4.640 0.000 0.000 0.225 85 D C 0.370 176.697 176.300 0.045 0.000 1.096 85 D CA 0.041 54.060 54.000 0.031 0.000 0.844 85 D CB -0.055 40.761 40.800 0.026 0.000 0.925 85 D HN 0.344 nan 8.370 nan 0.000 0.513 86 D N -0.801 119.635 120.400 0.061 0.000 2.395 86 D HA 0.051 4.691 4.640 0.000 0.000 0.213 86 D C -0.006 176.389 176.300 0.159 0.000 1.110 86 D CA 0.050 54.115 54.000 0.108 0.000 0.835 86 D CB 0.308 41.174 40.800 0.111 0.000 0.965 86 D HN -0.135 nan 8.370 nan 0.000 0.505 87 S N 0.962 116.723 115.700 0.101 0.000 2.515 87 S HA 0.482 4.952 4.470 0.000 0.000 0.285 87 S C 0.313 174.976 174.600 0.105 0.000 1.265 87 S CA -0.115 58.147 58.200 0.104 0.000 1.079 87 S CB 0.665 63.899 63.200 0.057 0.000 0.877 87 S HN 0.380 nan 8.310 nan 0.000 0.493 88 A N 3.302 126.220 122.820 0.162 0.000 2.456 88 A HA 0.653 4.973 4.320 0.000 0.000 0.294 88 A C -1.334 176.318 177.584 0.114 0.000 1.057 88 A CA -0.880 51.194 52.037 0.062 0.000 0.623 88 A CB 0.636 19.565 19.000 -0.119 0.000 1.338 88 A HN 0.610 nan 8.150 nan 0.000 0.464 89 M N 1.518 121.117 119.600 -0.001 0.000 2.069 89 M HA 0.608 5.088 4.480 0.000 0.000 0.349 89 M C -1.845 174.349 176.300 -0.177 0.000 1.194 89 M CA -0.329 54.930 55.300 -0.069 0.000 1.081 89 M CB -0.610 31.926 32.600 -0.107 0.000 1.500 89 M HN 0.446 nan 8.290 nan 0.000 0.438 90 Y N 4.795 124.975 120.300 -0.199 0.000 2.304 90 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 90 Y C -0.907 174.941 175.900 -0.088 0.000 1.123 90 Y CA 0.080 58.148 58.100 -0.053 0.000 1.218 90 Y CB 0.609 39.060 38.460 -0.016 0.000 1.207 90 Y HN 0.564 nan 8.280 nan 0.000 0.495 91 Y N 0.604 121.154 120.300 0.416 0.000 2.576 91 Y HA 0.593 5.143 4.550 0.000 0.000 0.346 91 Y C -0.426 175.556 175.900 0.137 0.000 1.018 91 Y CA -1.606 56.680 58.100 0.311 0.000 1.050 91 Y CB 1.623 40.277 38.460 0.322 0.000 1.280 91 Y HN 0.685 nan 8.280 nan 0.000 0.474 92 c N 0.516 119.107 118.600 -0.015 0.000 2.379 92 c HA 0.974 5.544 4.570 0.000 0.000 0.323 92 c C -0.796 172.989 174.090 -0.508 0.000 1.262 92 c CA -0.985 54.973 56.329 -0.617 0.000 1.581 92 c CB 0.033 41.927 42.510 -1.028 0.000 2.221 92 c HN 0.557 nan 8.230 nan 0.000 0.497 93 V N 3.453 122.970 119.914 -0.663 0.000 2.680 93 V HA 0.841 4.961 4.120 0.000 0.000 0.309 93 V C 0.183 175.861 176.094 -0.695 0.000 1.052 93 V CA -0.098 61.706 62.300 -0.827 0.000 0.908 93 V CB 2.062 33.120 31.823 -1.276 0.000 1.001 93 V HN 1.156 nan 8.190 nan 0.000 0.431 94 S N 2.821 118.123 115.700 -0.663 0.000 2.542 94 S HA 0.855 5.325 4.470 0.000 0.000 0.293 94 S C -1.556 172.645 174.600 -0.665 0.000 1.089 94 S CA -0.672 57.259 58.200 -0.448 0.000 0.961 94 S CB 1.627 64.734 63.200 -0.154 0.000 1.062 94 S HN 0.494 nan 8.310 nan 0.000 0.483 95 Y N 0.137 120.262 120.300 -0.291 0.000 2.406 95 Y HA 0.767 5.317 4.550 0.000 0.000 0.340 95 Y C 0.564 176.120 175.900 -0.574 0.000 0.975 95 Y CA -0.329 57.361 58.100 -0.683 0.000 1.056 95 Y CB 2.671 40.604 38.460 -0.878 0.000 1.210 95 Y HN 1.289 nan 8.280 nan 0.000 0.448 96 G N 1.325 109.691 108.800 -0.724 0.000 2.473 96 G HA2 0.360 4.320 3.960 0.000 0.000 0.298 96 G HA3 0.360 4.320 3.960 0.000 0.000 0.298 96 G C -2.330 172.196 174.900 -0.623 0.000 1.575 96 G CA -0.987 43.545 45.100 -0.946 0.000 0.846 96 G HN 0.349 nan 8.290 nan 0.000 0.585 97 Y N 0.514 120.703 120.300 -0.185 0.000 2.299 97 Y HA 0.546 5.096 4.550 0.000 0.000 0.326 97 Y C 1.452 177.357 175.900 0.009 0.000 1.164 97 Y CA 1.481 59.589 58.100 0.013 0.000 1.234 97 Y CB 2.030 40.509 38.460 0.032 0.000 1.219 97 Y HN 1.278 nan 8.280 nan 0.000 0.497 98 G N 1.007 109.975 108.800 0.280 0.000 3.753 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.196 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.196 98 G C 1.162 176.229 174.900 0.279 0.000 1.538 98 G CA 0.000 45.254 45.100 0.257 0.000 1.040 98 G HN 0.994 nan 8.290 nan 0.000 0.427 99 G N 0.158 109.204 108.800 0.409 0.000 2.556 99 G HA2 0.219 4.179 3.960 0.000 0.000 0.215 99 G HA3 0.219 4.179 3.960 0.000 0.000 0.215 99 G C 1.525 176.595 174.900 0.285 0.000 1.258 99 G CA 1.958 47.282 45.100 0.374 0.000 0.811 99 G HN 0.642 nan 8.290 nan 0.000 0.557 100 F N 1.674 121.482 119.950 -0.236 0.000 2.453 100 F HA 0.333 4.860 4.527 0.000 0.000 0.284 100 F C 1.125 176.785 175.800 -0.233 0.000 1.065 100 F CA 0.330 58.192 58.000 -0.230 0.000 1.411 100 F CB 0.061 38.934 39.000 -0.211 0.000 1.131 100 F HN 0.233 nan 8.300 nan 0.000 0.582 101 S N -0.851 114.564 115.700 -0.475 0.000 2.542 101 S HA 0.616 5.086 4.470 0.000 0.000 0.293 101 S C -1.648 172.532 174.600 -0.701 0.000 1.089 101 S CA -0.393 57.395 58.200 -0.686 0.000 0.961 101 S CB 1.760 64.528 63.200 -0.719 0.000 1.062 101 S HN 0.086 nan 8.310 nan 0.000 0.483 102 Y N 0.897 121.002 120.300 -0.324 0.000 2.329 102 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 102 Y C -0.752 175.015 175.900 -0.221 0.000 0.992 102 Y CA -0.777 57.204 58.100 -0.199 0.000 1.151 102 Y CB 1.201 39.540 38.460 -0.202 0.000 1.150 102 Y HN 0.794 nan 8.280 nan 0.000 0.450 103 W N 4.374 125.575 121.300 -0.165 0.000 2.433 103 W HA 0.576 5.236 4.660 0.000 0.000 0.315 103 W C 0.386 176.846 176.519 -0.100 0.000 1.087 103 W CA -1.000 56.220 57.345 -0.209 0.000 1.205 103 W CB 1.599 30.894 29.460 -0.275 0.000 1.288 103 W HN 0.722 nan 8.180 nan 0.000 0.504 104 G N 3.123 112.088 108.800 0.276 0.000 2.794 104 G HA2 -0.108 3.852 3.960 0.000 0.000 0.249 104 G HA3 -0.108 3.852 3.960 0.000 0.000 0.249 104 G C 0.501 175.677 174.900 0.460 0.000 1.236 104 G CA -0.069 45.223 45.100 0.320 0.000 0.880 104 G HN 0.701 nan 8.290 nan 0.000 0.586 105 Q N -0.215 119.777 119.800 0.321 0.000 2.163 105 Q HA 0.270 4.610 4.340 0.000 0.000 0.198 105 Q C 1.271 177.473 176.000 0.337 0.000 0.954 105 Q CA 0.750 56.712 55.803 0.265 0.000 0.851 105 Q CB 0.131 28.949 28.738 0.133 0.000 0.928 105 Q HN 1.104 nan 8.270 nan 0.000 0.459 106 G N 0.533 109.474 108.800 0.234 0.000 2.784 106 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 106 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 106 G C -0.841 174.002 174.900 -0.094 0.000 1.156 106 G CA -0.305 44.674 45.100 -0.201 0.000 0.757 106 G HN 0.030 nan 8.290 nan 0.000 0.642 107 T N 1.084 115.571 114.554 -0.112 0.000 2.881 107 T HA 0.564 4.914 4.350 0.000 0.000 0.291 107 T C -0.240 174.445 174.700 -0.024 0.000 0.990 107 T CA -0.495 61.585 62.100 -0.033 0.000 0.976 107 T CB 1.093 69.959 68.868 -0.002 0.000 0.970 107 T HN 1.444 nan 8.240 nan 0.000 0.438 108 L N 6.588 127.801 121.223 -0.017 0.000 2.331 108 L HA 0.664 5.004 4.340 0.000 0.000 0.278 108 L C -0.853 176.027 176.870 0.016 0.000 1.106 108 L CA 0.086 54.934 54.840 0.014 0.000 0.824 108 L CB 0.930 42.992 42.059 0.005 0.000 1.142 108 L HN 0.469 nan 8.230 nan 0.000 0.443 109 V N 4.413 124.364 119.914 0.062 0.000 2.409 109 V HA 0.499 4.619 4.120 0.000 0.000 0.291 109 V C -0.221 175.898 176.094 0.042 0.000 1.020 109 V CA -0.471 61.834 62.300 0.008 0.000 0.848 109 V CB 1.730 33.510 31.823 -0.073 0.000 0.990 109 V HN 0.867 nan 8.190 nan 0.000 0.430 110 T N 4.504 119.063 114.554 0.009 0.000 2.791 110 T HA 0.547 4.897 4.350 0.000 0.000 0.288 110 T C -0.392 174.310 174.700 0.002 0.000 0.999 110 T CA -0.446 61.662 62.100 0.015 0.000 0.952 110 T CB 1.475 70.348 68.868 0.009 0.000 0.938 110 T HN 0.319 nan 8.240 nan 0.000 0.444 111 V N 3.657 123.577 119.914 0.010 0.000 2.370 111 V HA 0.872 4.992 4.120 0.000 0.000 0.283 111 V C 0.161 176.257 176.094 0.003 0.000 1.023 111 V CA -0.525 61.776 62.300 0.001 0.000 0.857 111 V CB 0.604 32.429 31.823 0.005 0.000 0.985 111 V HN 1.172 nan 8.190 nan 0.000 0.443 112 S N 0.000 115.698 115.700 -0.003 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 112 S CB 0.000 63.201 63.200 0.001 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517