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 2iyb_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEQSICQARA AVMVYDDANK KWVPAGGSTG FSRVHIYHHT GNNTFRVVGR DATA SEQUENCE KIQDHQVVIN CAIPKGLKYN QATQTFHQWR DARQVYGLNF GSKEDANVFA DATA SEQUENCE SAMMHALEVL NS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.267 174.600 -0.554 0.000 1.055 2 S CA 0.000 57.949 58.200 -0.418 0.000 1.107 2 S CB 0.000 63.015 63.200 -0.308 0.000 0.593 3 E N 1.232 121.242 120.200 -0.317 0.000 2.317 3 E HA 0.569 4.918 4.350 -0.000 0.000 0.270 3 E C -1.623 174.955 176.600 -0.038 0.000 0.885 3 E CA -0.516 55.760 56.400 -0.207 0.000 0.760 3 E CB 1.799 31.386 29.700 -0.187 0.000 1.227 3 E HN 0.357 nan 8.360 nan 0.000 0.434 4 Q N 0.612 120.464 119.800 0.087 0.000 2.379 4 Q HA 0.468 4.808 4.340 -0.000 0.000 0.278 4 Q C -1.177 174.945 176.000 0.204 0.000 1.068 4 Q CA -0.958 54.936 55.803 0.152 0.000 0.816 4 Q CB 1.911 30.677 28.738 0.048 0.000 1.387 4 Q HN 0.306 nan 8.270 nan 0.000 0.413 5 S N 1.789 117.547 115.700 0.096 0.000 2.481 5 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 5 S C 0.833 175.439 174.600 0.009 0.000 1.247 5 S CA -0.578 57.560 58.200 -0.104 0.000 1.053 5 S CB -0.067 63.076 63.200 -0.094 0.000 0.925 5 S HN 0.673 nan 8.310 nan 0.000 0.491 6 I N 3.103 123.679 120.570 0.010 0.000 3.427 6 I HA 0.319 4.488 4.170 -0.000 0.000 0.288 6 I C 0.539 176.634 176.117 -0.037 0.000 1.249 6 I CA -0.384 60.932 61.300 0.027 0.000 1.421 6 I CB -0.226 37.832 38.000 0.096 0.000 1.086 6 I HN 0.661 nan 8.210 nan 0.000 0.448 7 C N -0.550 118.711 119.300 -0.065 0.000 3.306 7 C HA 0.658 5.118 4.460 -0.000 0.000 0.335 7 C C -1.159 173.773 174.990 -0.097 0.000 1.382 7 C CA -0.595 58.377 59.018 -0.078 0.000 1.254 7 C CB 1.362 29.021 27.740 -0.135 0.000 1.555 7 C HN 0.560 nan 8.230 nan 0.000 0.463 8 Q N 1.098 120.835 119.800 -0.106 0.000 2.263 8 Q HA 0.664 5.004 4.340 -0.000 0.000 0.262 8 Q C -1.243 174.731 176.000 -0.043 0.000 0.984 8 Q CA -0.083 55.570 55.803 -0.250 0.000 0.813 8 Q CB 2.047 30.626 28.738 -0.265 0.000 1.299 8 Q HN 1.630 nan 8.270 nan 0.000 0.428 9 A N 3.645 126.488 122.820 0.039 0.000 2.486 9 A HA 0.691 5.011 4.320 -0.000 0.000 0.300 9 A C -1.322 176.354 177.584 0.152 0.000 1.048 9 A CA -0.783 51.350 52.037 0.160 0.000 0.696 9 A CB 1.532 20.741 19.000 0.348 0.000 1.278 9 A HN 0.806 nan 8.150 nan 0.000 0.405 10 R N 0.560 121.173 120.500 0.189 0.000 2.267 10 R HA 0.594 4.934 4.340 -0.000 0.000 0.319 10 R C -0.114 176.353 176.300 0.278 0.000 1.067 10 R CA 0.497 56.741 56.100 0.240 0.000 0.936 10 R CB 1.135 31.581 30.300 0.244 0.000 1.006 10 R HN 0.981 nan 8.270 nan 0.000 0.452 11 A N 1.798 124.661 122.820 0.071 0.000 2.589 11 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 11 A C -1.242 175.922 177.584 -0.700 0.000 1.062 11 A CA -0.791 51.013 52.037 -0.388 0.000 0.686 11 A CB 1.579 20.151 19.000 -0.713 0.000 1.282 11 A HN 0.705 nan 8.150 nan 0.000 0.404 12 A N 1.180 123.277 122.820 -1.204 0.000 2.354 12 A HA 0.560 4.880 4.320 -0.000 0.000 0.281 12 A C 0.006 177.277 177.584 -0.522 0.000 1.174 12 A CA -0.189 51.336 52.037 -0.854 0.000 0.828 12 A CB -0.206 18.268 19.000 -0.878 0.000 1.099 12 A HN 1.412 nan 8.150 nan 0.000 0.516 13 V N 4.971 124.693 119.914 -0.321 0.000 2.461 13 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 13 V C 0.181 176.211 176.094 -0.108 0.000 1.047 13 V CA -0.226 61.942 62.300 -0.220 0.000 0.955 13 V CB 0.752 32.517 31.823 -0.098 0.000 0.988 13 V HN 0.869 nan 8.190 nan 0.000 0.471 14 M N 5.402 124.958 119.600 -0.074 0.000 2.664 14 M HA 0.684 5.164 4.480 -0.000 0.000 0.314 14 M C -0.505 175.920 176.300 0.209 0.000 1.200 14 M CA -0.776 54.590 55.300 0.110 0.000 0.916 14 M CB 1.842 34.572 32.600 0.218 0.000 1.717 14 M HN 0.523 nan 8.290 nan 0.000 0.470 15 V N -0.347 119.694 119.914 0.211 0.000 2.769 15 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 15 V C -1.404 174.743 176.094 0.089 0.000 1.061 15 V CA -0.894 61.447 62.300 0.068 0.000 0.931 15 V CB 1.937 33.663 31.823 -0.161 0.000 1.010 15 V HN 0.783 nan 8.190 nan 0.000 0.433 16 Y N 2.413 122.503 120.300 -0.350 0.000 2.336 16 Y HA 0.430 4.979 4.550 -0.000 0.000 0.335 16 Y C 0.397 176.047 175.900 -0.417 0.000 1.046 16 Y CA -0.232 57.441 58.100 -0.713 0.000 1.198 16 Y CB 1.000 38.747 38.460 -1.187 0.000 1.182 16 Y HN 0.935 nan 8.280 nan 0.000 0.502 17 D N 5.182 125.116 120.400 -0.776 0.000 2.352 17 D HA -0.004 4.636 4.640 -0.000 0.000 0.245 17 D C 0.224 176.142 176.300 -0.637 0.000 1.224 17 D CA 0.273 53.948 54.000 -0.542 0.000 0.879 17 D CB 0.706 41.262 40.800 -0.407 0.000 1.057 17 D HN 0.719 nan 8.370 nan 0.000 0.491 18 D N 2.714 122.917 120.400 -0.328 0.000 2.277 18 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 18 D C 1.513 177.724 176.300 -0.148 0.000 0.962 18 D CA 0.423 54.319 54.000 -0.174 0.000 0.865 18 D CB 0.523 41.286 40.800 -0.062 0.000 0.939 18 D HN 0.554 nan 8.370 nan 0.000 0.510 19 A N 0.611 123.335 122.820 -0.160 0.000 1.903 19 A HA -0.048 4.271 4.320 -0.000 0.000 0.213 19 A C 1.847 179.352 177.584 -0.132 0.000 1.185 19 A CA 0.746 52.713 52.037 -0.117 0.000 0.628 19 A CB -0.039 18.902 19.000 -0.098 0.000 0.830 19 A HN 0.105 nan 8.150 nan 0.000 0.446 20 N N -0.260 118.327 118.700 -0.187 0.000 2.299 20 N HA 0.008 4.748 4.740 -0.000 0.000 0.187 20 N C -0.600 174.779 175.510 -0.219 0.000 1.099 20 N CA 0.204 53.148 53.050 -0.176 0.000 0.867 20 N CB 0.298 38.685 38.487 -0.167 0.000 0.974 20 N HN 0.137 nan 8.380 nan 0.000 0.477 21 K N 1.092 121.300 120.400 -0.319 0.000 3.257 21 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 21 K C -0.243 176.101 176.600 -0.426 0.000 0.984 21 K CA 0.831 56.913 56.287 -0.343 0.000 0.739 21 K CB -1.850 30.601 32.500 -0.081 0.000 1.351 21 K HN 0.616 nan 8.250 nan 0.000 0.463 22 K N -1.870 118.076 120.400 -0.757 0.000 2.536 22 K HA 0.513 4.832 4.320 -0.000 0.000 0.269 22 K C -0.920 175.287 176.600 -0.654 0.000 0.965 22 K CA -1.093 54.899 56.287 -0.492 0.000 0.860 22 K CB 1.105 33.483 32.500 -0.204 0.000 1.423 22 K HN -0.027 nan 8.250 nan 0.000 0.438 23 W N 2.177 123.390 121.300 -0.145 0.000 2.238 23 W HA 0.364 5.024 4.660 0.001 0.000 0.321 23 W C 0.167 176.637 176.519 -0.082 0.000 1.293 23 W CA -0.242 57.080 57.345 -0.038 0.000 1.204 23 W CB 1.457 30.948 29.460 0.051 0.000 1.167 23 W HN 0.417 nan 8.180 nan 0.000 0.553 24 V N 1.529 121.537 119.914 0.157 0.000 3.001 24 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 24 V C -2.666 173.481 176.094 0.089 0.000 1.099 24 V CA -3.637 58.703 62.300 0.067 0.000 0.989 24 V CB 1.637 33.445 31.823 -0.025 0.000 1.040 24 V HN 0.265 nan 8.190 nan 0.000 0.434 25 P HA 0.334 nan 4.420 nan 0.000 0.268 25 P C -0.246 177.072 177.300 0.030 0.000 1.204 25 P CA 0.343 63.460 63.100 0.028 0.000 0.768 25 P CB 0.528 32.234 31.700 0.011 0.000 0.842 26 A N 3.257 126.098 122.820 0.036 0.000 2.454 26 A HA 0.471 4.791 4.320 -0.000 0.000 0.260 26 A C 1.502 179.115 177.584 0.048 0.000 1.106 26 A CA 0.618 52.689 52.037 0.058 0.000 0.780 26 A CB -1.198 17.865 19.000 0.105 0.000 1.044 26 A HN 0.851 nan 8.150 nan 0.000 0.498 27 G N 1.122 109.951 108.800 0.048 0.000 2.176 27 G HA2 0.109 4.069 3.960 -0.000 0.000 0.253 27 G HA3 0.109 4.069 3.960 -0.000 0.000 0.253 27 G C 1.671 176.587 174.900 0.027 0.000 0.979 27 G CA 1.004 46.129 45.100 0.043 0.000 0.641 27 G HN 2.748 nan 8.290 nan 0.000 0.530 28 G N -1.403 107.408 108.800 0.018 0.000 2.284 28 G HA2 0.035 3.995 3.960 -0.000 0.000 0.247 28 G HA3 0.035 3.995 3.960 -0.000 0.000 0.247 28 G C 0.770 175.677 174.900 0.012 0.000 1.012 28 G CA 1.463 46.570 45.100 0.011 0.000 0.618 28 G HN 2.459 nan 8.290 nan 0.000 0.521 29 S N 1.260 116.969 115.700 0.016 0.000 2.438 29 S HA 0.632 5.102 4.470 -0.000 0.000 0.293 29 S C 0.363 174.971 174.600 0.013 0.000 1.141 29 S CA 0.626 58.835 58.200 0.015 0.000 1.080 29 S CB 1.486 64.697 63.200 0.018 0.000 0.978 29 S HN 1.474 nan 8.310 nan 0.000 0.479 30 T N 0.794 115.358 114.554 0.016 0.000 2.900 30 T HA 0.627 4.977 4.350 -0.000 0.000 0.307 30 T C 0.781 175.503 174.700 0.037 0.000 1.065 30 T CA 0.029 62.142 62.100 0.020 0.000 1.105 30 T CB 0.177 69.062 68.868 0.029 0.000 0.979 30 T HN 2.109 nan 8.240 nan 0.000 0.544 31 G N 0.739 109.572 108.800 0.056 0.000 2.484 31 G HA2 0.153 4.113 3.960 -0.000 0.000 0.685 31 G HA3 0.153 4.113 3.960 -0.000 0.000 0.685 31 G C -0.863 174.109 174.900 0.120 0.000 1.294 31 G CA -1.200 43.982 45.100 0.138 0.000 0.879 31 G HN 0.750 nan 8.290 nan 0.000 0.646 32 F N 0.747 120.687 119.950 -0.018 0.000 2.410 32 F HA 0.595 5.122 4.527 0.001 0.000 0.334 32 F C 1.258 177.050 175.800 -0.012 0.000 1.134 32 F CA 0.399 58.385 58.000 -0.023 0.000 1.227 32 F CB 1.662 40.651 39.000 -0.018 0.000 1.194 32 F HN 0.469 nan 8.300 nan 0.000 0.571 33 S N 1.215 116.968 115.700 0.089 0.000 2.648 33 S HA 0.574 5.043 4.470 -0.000 0.000 0.305 33 S C -0.895 173.768 174.600 0.105 0.000 1.094 33 S CA -0.836 57.413 58.200 0.080 0.000 0.983 33 S CB 1.873 65.090 63.200 0.028 0.000 1.101 33 S HN 0.425 nan 8.310 nan 0.000 0.514 34 R N 1.600 122.173 120.500 0.122 0.000 2.207 34 R HA 0.528 4.867 4.340 -0.000 0.000 0.334 34 R C -1.514 174.842 176.300 0.093 0.000 1.013 34 R CA -0.191 55.966 56.100 0.095 0.000 0.858 34 R CB 0.153 30.534 30.300 0.134 0.000 1.094 34 R HN 0.411 nan 8.270 nan 0.000 0.457 35 V N 5.409 125.341 119.914 0.030 0.000 2.384 35 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 35 V C -0.017 176.124 176.094 0.077 0.000 1.020 35 V CA -0.773 61.594 62.300 0.112 0.000 0.850 35 V CB 1.256 33.118 31.823 0.065 0.000 0.987 35 V HN 0.749 nan 8.190 nan 0.000 0.436 36 H N 4.232 123.394 119.070 0.153 0.000 2.533 36 H HA 0.574 5.130 4.556 -0.000 0.000 0.343 36 H C -0.721 174.598 175.328 -0.015 0.000 1.160 36 H CA -0.609 55.404 56.048 -0.059 0.000 1.218 36 H CB 2.731 32.169 29.762 -0.541 0.000 1.566 36 H HN 0.470 nan 8.280 nan 0.000 0.522 37 I N 2.946 123.493 120.570 -0.040 0.000 2.321 37 I HA 0.097 4.266 4.170 -0.000 0.000 0.291 37 I C -0.664 175.418 176.117 -0.059 0.000 0.998 37 I CA -0.404 60.867 61.300 -0.048 0.000 1.227 37 I CB 0.417 38.285 38.000 -0.220 0.000 1.368 37 I HN 0.322 nan 8.210 nan 0.000 0.466 38 Y N 4.769 125.165 120.300 0.159 0.000 2.323 38 Y HA 0.287 4.837 4.550 0.000 0.000 0.331 38 Y C 0.286 176.265 175.900 0.130 0.000 1.092 38 Y CA -0.360 57.813 58.100 0.121 0.000 1.150 38 Y CB 0.911 39.409 38.460 0.064 0.000 1.200 38 Y HN 0.470 nan 8.280 nan 0.000 0.472 39 H N 3.735 122.852 119.070 0.079 0.000 2.541 39 H HA 0.144 4.700 4.556 -0.001 0.000 0.316 39 H C -0.786 174.434 175.328 -0.180 0.000 1.043 39 H CA -0.741 55.146 56.048 -0.268 0.000 1.232 39 H CB 0.574 30.163 29.762 -0.288 0.000 1.406 39 H HN 0.691 nan 8.280 nan 0.000 0.469 40 H N 5.243 124.146 119.070 -0.278 0.000 3.004 40 H HA -0.011 4.545 4.556 -0.000 0.000 0.267 40 H C 0.894 175.891 175.328 -0.551 0.000 1.165 40 H CA 0.580 56.443 56.048 -0.307 0.000 1.450 40 H CB 0.779 30.436 29.762 -0.176 0.000 1.488 40 H HN 0.864 nan 8.280 nan 0.000 0.478 41 T N 0.010 114.195 114.554 -0.616 0.000 3.023 41 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 41 T C 2.064 176.615 174.700 -0.247 0.000 1.093 41 T CA 0.669 62.404 62.100 -0.609 0.000 1.129 41 T CB 0.008 68.608 68.868 -0.446 0.000 0.899 41 T HN 0.526 nan 8.240 nan 0.000 0.491 42 G N 1.177 109.913 108.800 -0.107 0.000 2.453 42 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.215 42 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.215 42 G C 1.571 176.532 174.900 0.102 0.000 1.147 42 G CA 0.095 45.217 45.100 0.037 0.000 0.802 42 G HN 0.478 nan 8.290 nan 0.000 0.535 43 N N 0.163 118.983 118.700 0.201 0.000 2.282 43 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 43 N C 0.558 176.061 175.510 -0.012 0.000 1.099 43 N CA 0.066 53.105 53.050 -0.019 0.000 0.878 43 N CB 0.052 38.375 38.487 -0.273 0.000 0.993 43 N HN 0.207 nan 8.380 nan 0.000 0.481 44 N N 0.658 119.354 118.700 -0.006 0.000 2.738 44 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 44 N C -1.138 174.389 175.510 0.028 0.000 1.047 44 N CA 1.012 54.093 53.050 0.051 0.000 0.707 44 N CB -1.280 37.269 38.487 0.104 0.000 0.937 44 N HN 0.391 nan 8.380 nan 0.000 0.545 45 T N -2.928 111.589 114.554 -0.063 0.000 2.930 45 T HA 0.791 5.141 4.350 -0.000 0.000 0.290 45 T C -0.199 174.392 174.700 -0.181 0.000 1.052 45 T CA -0.758 61.322 62.100 -0.033 0.000 1.017 45 T CB 1.452 70.315 68.868 -0.009 0.000 1.137 45 T HN 0.083 nan 8.240 nan 0.000 0.511 46 F N -0.100 119.901 119.950 0.085 0.000 2.577 46 F HA 0.812 5.339 4.527 -0.001 0.000 0.318 46 F C 0.410 176.237 175.800 0.045 0.000 1.065 46 F CA -1.093 56.942 58.000 0.058 0.000 0.929 46 F CB 2.475 41.430 39.000 -0.075 0.000 1.237 46 F HN 0.659 nan 8.300 nan 0.000 0.468 47 R N 1.051 121.712 120.500 0.268 0.000 2.535 47 R HA 0.664 5.004 4.340 -0.000 0.000 0.274 47 R C -2.334 174.098 176.300 0.220 0.000 1.090 47 R CA -0.592 55.632 56.100 0.206 0.000 0.930 47 R CB 1.929 32.353 30.300 0.207 0.000 1.223 47 R HN 0.519 nan 8.270 nan 0.000 0.441 48 V N 4.674 124.696 119.914 0.180 0.000 2.383 48 V HA 0.427 4.547 4.120 -0.000 0.000 0.275 48 V C -0.407 175.847 176.094 0.267 0.000 1.036 48 V CA -0.529 61.914 62.300 0.238 0.000 0.889 48 V CB 1.428 33.405 31.823 0.257 0.000 0.985 48 V HN 0.467 nan 8.190 nan 0.000 0.459 49 V N 4.113 124.234 119.914 0.345 0.000 2.483 49 V HA 0.796 4.916 4.120 -0.000 0.000 0.297 49 V C 0.460 176.750 176.094 0.327 0.000 1.027 49 V CA -0.299 62.203 62.300 0.336 0.000 0.855 49 V CB 1.922 34.004 31.823 0.432 0.000 0.995 49 V HN 0.953 nan 8.190 nan 0.000 0.424 50 G N 4.229 113.166 108.800 0.229 0.000 2.513 50 G HA2 0.771 4.731 3.960 -0.000 0.000 0.317 50 G HA3 0.771 4.731 3.960 -0.000 0.000 0.317 50 G C -0.926 174.078 174.900 0.173 0.000 1.277 50 G CA -0.780 44.433 45.100 0.188 0.000 0.955 50 G HN 0.599 nan 8.290 nan 0.000 0.484 51 R N 1.816 122.428 120.500 0.186 0.000 2.532 51 R HA 0.309 4.649 4.340 -0.000 0.000 0.297 51 R C -0.481 175.906 176.300 0.144 0.000 0.984 51 R CA -1.064 55.143 56.100 0.177 0.000 0.884 51 R CB 2.252 32.691 30.300 0.232 0.000 1.182 51 R HN 0.288 nan 8.270 nan 0.000 0.442 52 K N 2.667 123.124 120.400 0.096 0.000 2.524 52 K HA -0.026 4.294 4.320 -0.000 0.000 0.279 52 K C 1.128 177.734 176.600 0.011 0.000 0.993 52 K CA 0.397 56.714 56.287 0.049 0.000 1.030 52 K CB 0.611 33.121 32.500 0.017 0.000 0.891 52 K HN 0.623 nan 8.250 nan 0.000 0.488 53 I N 1.915 122.500 120.570 0.025 0.000 2.546 53 I HA -0.285 3.885 4.170 -0.000 0.000 0.255 53 I C 2.407 178.439 176.117 -0.142 0.000 1.163 53 I CA 0.909 62.209 61.300 0.001 0.000 1.457 53 I CB -0.001 38.038 38.000 0.066 0.000 1.092 53 I HN 0.570 nan 8.210 nan 0.000 0.434 54 Q N 1.241 120.962 119.800 -0.132 0.000 2.062 54 Q HA -0.190 4.150 4.340 -0.000 0.000 0.196 54 Q C 1.350 177.178 176.000 -0.287 0.000 0.967 54 Q CA 1.871 57.583 55.803 -0.152 0.000 0.832 54 Q CB 0.159 28.859 28.738 -0.063 0.000 0.899 54 Q HN 0.575 nan 8.270 nan 0.000 0.442 55 D N -2.926 117.302 120.400 -0.287 0.000 2.520 55 D HA -0.003 4.637 4.640 -0.000 0.000 0.223 55 D C -0.399 175.811 176.300 -0.149 0.000 1.186 55 D CA 0.067 53.937 54.000 -0.217 0.000 0.821 55 D CB -0.078 40.689 40.800 -0.055 0.000 1.072 55 D HN 0.414 nan 8.370 nan 0.000 0.518 56 H N -0.467 118.638 119.070 0.059 0.000 3.179 56 H HA -0.193 4.362 4.556 -0.001 0.000 0.250 56 H C 0.189 175.556 175.328 0.064 0.000 1.142 56 H CA 0.967 57.055 56.048 0.067 0.000 1.165 56 H CB -2.130 27.669 29.762 0.062 0.000 1.253 56 H HN 0.450 nan 8.280 nan 0.000 0.325 57 Q N 1.572 121.438 119.800 0.109 0.000 2.263 57 Q HA 0.198 4.538 4.340 -0.000 0.000 0.289 57 Q C 0.040 176.100 176.000 0.099 0.000 1.061 57 Q CA 0.079 55.936 55.803 0.090 0.000 0.927 57 Q CB 0.634 29.407 28.738 0.057 0.000 1.154 57 Q HN 0.180 nan 8.270 nan 0.000 0.378 58 V N 6.470 126.443 119.914 0.098 0.000 2.421 58 V HA -0.039 4.081 4.120 -0.000 0.000 0.271 58 V C 1.134 177.283 176.094 0.092 0.000 1.031 58 V CA 0.293 62.654 62.300 0.102 0.000 1.032 58 V CB 0.523 32.401 31.823 0.092 0.000 1.009 58 V HN 0.792 nan 8.190 nan 0.000 0.477 59 V N 3.140 123.111 119.914 0.095 0.000 3.621 59 V HA 0.506 4.625 4.120 -0.000 0.000 0.263 59 V C 0.501 176.664 176.094 0.115 0.000 1.272 59 V CA 0.439 62.793 62.300 0.090 0.000 1.080 59 V CB 0.282 32.144 31.823 0.065 0.000 0.816 59 V HN 0.615 nan 8.190 nan 0.000 0.451 60 I N 1.526 122.160 120.570 0.108 0.000 2.610 60 I HA 0.607 4.777 4.170 -0.000 0.000 0.289 60 I C -1.852 174.322 176.117 0.095 0.000 1.163 60 I CA -0.481 60.872 61.300 0.088 0.000 1.044 60 I CB 2.146 40.155 38.000 0.015 0.000 1.251 60 I HN 0.200 nan 8.210 nan 0.000 0.424 61 N N 6.844 125.595 118.700 0.084 0.000 2.690 61 N HA 0.309 5.048 4.740 -0.000 0.000 0.255 61 N C -1.918 173.644 175.510 0.087 0.000 1.195 61 N CA -0.223 52.886 53.050 0.099 0.000 0.790 61 N CB 1.212 39.756 38.487 0.094 0.000 1.216 61 N HN 0.574 nan 8.380 nan 0.000 0.528 62 C N 3.029 122.376 119.300 0.079 0.000 2.340 62 C HA 0.881 5.341 4.460 -0.000 0.000 0.323 62 C C 0.699 175.762 174.990 0.121 0.000 1.260 62 C CA -0.453 58.615 59.018 0.084 0.000 1.464 62 C CB -0.629 27.096 27.740 -0.025 0.000 2.156 62 C HN 0.786 nan 8.230 nan 0.000 0.476 63 A N 5.519 128.414 122.820 0.125 0.000 2.425 63 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 63 A C -0.186 177.446 177.584 0.081 0.000 1.077 63 A CA 0.023 52.124 52.037 0.106 0.000 0.781 63 A CB 0.130 19.188 19.000 0.097 0.000 1.020 63 A HN 0.888 nan 8.150 nan 0.000 0.494 64 I N 3.695 124.299 120.570 0.056 0.000 2.412 64 I HA 0.246 4.416 4.170 -0.000 0.000 0.279 64 I C -1.947 174.179 176.117 0.015 0.000 1.063 64 I CA -1.734 59.551 61.300 -0.026 0.000 1.193 64 I CB 1.210 39.146 38.000 -0.107 0.000 1.370 64 I HN 0.507 nan 8.210 nan 0.000 0.479 65 P HA 0.108 nan 4.420 nan 0.000 0.274 65 P C 0.269 177.565 177.300 -0.008 0.000 1.246 65 P CA -0.523 62.595 63.100 0.030 0.000 0.795 65 P CB 0.923 32.654 31.700 0.052 0.000 1.006 66 K N 0.288 120.685 120.400 -0.004 0.000 2.362 66 K HA -0.010 4.309 4.320 -0.000 0.000 0.200 66 K C 1.458 178.043 176.600 -0.027 0.000 1.046 66 K CA 1.449 57.716 56.287 -0.033 0.000 0.952 66 K CB -0.868 31.620 32.500 -0.020 0.000 0.753 66 K HN 0.494 nan 8.250 nan 0.000 0.466 67 G N 1.596 110.397 108.800 0.002 0.000 3.284 67 G HA2 0.090 4.050 3.960 -0.000 0.000 0.236 67 G HA3 0.090 4.050 3.960 -0.000 0.000 0.236 67 G C -0.015 174.908 174.900 0.038 0.000 1.158 67 G CA -0.556 44.555 45.100 0.019 0.000 0.774 67 G HN 0.235 nan 8.290 nan 0.000 0.545 68 L N 1.553 122.789 121.223 0.023 0.000 2.513 68 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 68 L C -0.088 176.833 176.870 0.085 0.000 1.187 68 L CA -0.179 54.694 54.840 0.054 0.000 0.895 68 L CB 0.635 42.666 42.059 -0.046 0.000 1.147 68 L HN -0.142 nan 8.230 nan 0.000 0.483 69 K N 5.157 125.657 120.400 0.165 0.000 2.257 69 K HA 0.191 4.511 4.320 -0.000 0.000 0.270 69 K C -0.861 175.902 176.600 0.273 0.000 1.098 69 K CA -0.439 55.952 56.287 0.175 0.000 0.943 69 K CB 0.275 32.861 32.500 0.143 0.000 1.316 69 K HN 0.436 nan 8.250 nan 0.000 0.447 70 Y N 3.022 123.377 120.300 0.093 0.000 2.404 70 Y HA 0.333 4.882 4.550 -0.001 0.000 0.344 70 Y C 0.078 176.041 175.900 0.105 0.000 0.995 70 Y CA -1.079 57.098 58.100 0.130 0.000 1.201 70 Y CB 0.582 39.053 38.460 0.018 0.000 1.151 70 Y HN 0.571 nan 8.280 nan 0.000 0.517 71 N N 4.996 123.579 118.700 -0.196 0.000 2.444 71 N HA 0.181 4.921 4.740 -0.000 0.000 0.262 71 N C -1.261 174.052 175.510 -0.328 0.000 0.974 71 N CA -0.438 52.519 53.050 -0.156 0.000 0.933 71 N CB 0.931 39.421 38.487 0.005 0.000 1.137 71 N HN 0.699 nan 8.380 nan 0.000 0.498 72 Q N 2.987 122.600 119.800 -0.311 0.000 3.150 72 Q HA 0.284 4.624 4.340 -0.000 0.000 0.297 72 Q C 1.029 177.041 176.000 0.020 0.000 1.382 72 Q CA -0.464 55.141 55.803 -0.330 0.000 1.059 72 Q CB 0.399 28.867 28.738 -0.450 0.000 1.559 72 Q HN 0.740 nan 8.270 nan 0.000 0.548 73 A N 1.524 124.414 122.820 0.117 0.000 1.859 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 73 A C 1.498 179.168 177.584 0.144 0.000 1.209 73 A CA 2.248 54.373 52.037 0.147 0.000 0.639 73 A CB -0.556 18.578 19.000 0.223 0.000 0.835 73 A HN 0.607 nan 8.150 nan 0.000 0.450 74 T N -5.019 109.665 114.554 0.216 0.000 2.844 74 T HA 0.485 4.835 4.350 -0.000 0.000 0.274 74 T C 0.699 175.537 174.700 0.230 0.000 0.991 74 T CA 0.103 62.305 62.100 0.170 0.000 0.983 74 T CB 1.138 70.079 68.868 0.123 0.000 1.310 74 T HN 0.308 nan 8.240 nan 0.000 0.596 75 Q N -0.072 119.828 119.800 0.166 0.000 2.230 75 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 75 Q C 1.688 177.767 176.000 0.132 0.000 0.963 75 Q CA 1.539 57.439 55.803 0.162 0.000 0.866 75 Q CB -0.004 28.791 28.738 0.096 0.000 0.931 75 Q HN 0.930 nan 8.270 nan 0.000 0.452 76 T N -3.508 111.130 114.554 0.140 0.000 3.040 76 T HA 0.226 4.575 4.350 -0.000 0.000 0.266 76 T C -0.303 174.541 174.700 0.241 0.000 1.005 76 T CA -0.408 61.784 62.100 0.154 0.000 0.906 76 T CB 0.157 69.115 68.868 0.150 0.000 1.082 76 T HN 0.034 nan 8.240 nan 0.000 0.531 77 F N 2.553 122.527 119.950 0.040 0.000 2.460 77 F HA 0.539 5.066 4.527 -0.001 0.000 0.341 77 F C -0.499 175.379 175.800 0.129 0.000 1.130 77 F CA -0.932 57.033 58.000 -0.057 0.000 0.962 77 F CB 1.146 40.042 39.000 -0.173 0.000 1.171 77 F HN 0.161 nan 8.300 nan 0.000 0.436 78 H N 4.329 123.211 119.070 -0.313 0.000 2.569 78 H HA 0.525 5.081 4.556 -0.000 0.000 0.357 78 H C -0.959 174.115 175.328 -0.424 0.000 1.153 78 H CA -1.026 54.885 56.048 -0.227 0.000 1.193 78 H CB 2.117 31.884 29.762 0.008 0.000 1.602 78 H HN 0.609 nan 8.280 nan 0.000 0.523 79 Q N 1.759 121.510 119.800 -0.080 0.000 2.553 79 Q HA 0.522 4.862 4.340 -0.000 0.000 0.293 79 Q C -1.651 174.525 176.000 0.293 0.000 1.038 79 Q CA -1.294 54.529 55.803 0.034 0.000 0.777 79 Q CB 2.806 31.647 28.738 0.173 0.000 1.487 79 Q HN 0.759 nan 8.270 nan 0.000 0.426 80 W N -0.664 120.739 121.300 0.172 0.000 3.275 80 W HA 0.602 5.262 4.660 -0.001 0.000 0.306 80 W C -1.908 174.749 176.519 0.230 0.000 1.259 80 W CA -1.035 56.429 57.345 0.197 0.000 1.194 80 W CB 1.134 30.758 29.460 0.274 0.000 1.375 80 W HN 0.895 nan 8.180 nan 0.000 0.564 81 R N 2.048 122.742 120.500 0.324 0.000 2.404 81 R HA 0.471 4.811 4.340 -0.000 0.000 0.291 81 R C -1.343 175.179 176.300 0.370 0.000 1.025 81 R CA -0.224 56.000 56.100 0.206 0.000 0.991 81 R CB 1.216 31.597 30.300 0.136 0.000 1.053 81 R HN 0.608 nan 8.270 nan 0.000 0.479 82 D N 3.111 123.683 120.400 0.286 0.000 2.375 82 D HA 0.287 4.927 4.640 -0.000 0.000 0.241 82 D C 0.561 176.983 176.300 0.202 0.000 1.361 82 D CA 0.313 54.516 54.000 0.338 0.000 0.995 82 D CB 1.435 42.562 40.800 0.545 0.000 1.312 82 D HN 0.741 nan 8.370 nan 0.000 0.576 83 A N 4.700 127.609 122.820 0.148 0.000 1.238 83 A HA -0.484 3.836 4.320 -0.000 0.000 0.396 83 A C 2.158 179.779 177.584 0.062 0.000 5.549 83 A CA 2.607 54.701 52.037 0.095 0.000 1.063 83 A CB -1.161 17.897 19.000 0.097 0.000 1.141 83 A HN 0.696 nan 8.150 nan 0.000 0.637 84 R N 0.435 120.978 120.500 0.072 0.000 2.171 84 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 84 R C 1.277 177.550 176.300 -0.045 0.000 1.116 84 R CA 2.048 58.161 56.100 0.022 0.000 0.901 84 R CB -0.650 29.677 30.300 0.045 0.000 0.850 84 R HN 1.011 nan 8.270 nan 0.000 0.431 85 Q N -1.193 118.544 119.800 -0.105 0.000 2.707 85 Q HA 0.432 4.772 4.340 -0.000 0.000 0.307 85 Q C -1.290 174.565 176.000 -0.242 0.000 0.934 85 Q CA -0.751 54.926 55.803 -0.210 0.000 0.753 85 Q CB 1.708 30.235 28.738 -0.352 0.000 1.478 85 Q HN -0.060 nan 8.270 nan 0.000 0.458 86 V N 1.746 121.516 119.914 -0.241 0.000 2.406 86 V HA 0.281 4.400 4.120 -0.000 0.000 0.272 86 V C -1.038 174.895 176.094 -0.268 0.000 1.043 86 V CA -0.267 61.914 62.300 -0.197 0.000 0.915 86 V CB -0.167 31.566 31.823 -0.151 0.000 0.988 86 V HN 0.538 nan 8.190 nan 0.000 0.466 87 Y N 2.573 122.647 120.300 -0.376 0.000 2.320 87 Y HA 0.697 5.247 4.550 -0.000 0.000 0.324 87 Y C 0.819 176.450 175.900 -0.449 0.000 1.190 87 Y CA -0.043 57.739 58.100 -0.531 0.000 1.215 87 Y CB 1.918 39.661 38.460 -1.195 0.000 1.221 87 Y HN 0.707 nan 8.280 nan 0.000 0.486 88 G N 2.583 111.286 108.800 -0.162 0.000 2.620 88 G HA2 0.671 4.631 3.960 -0.000 0.000 0.301 88 G HA3 0.671 4.631 3.960 -0.000 0.000 0.301 88 G C -2.014 172.384 174.900 -0.836 0.000 1.347 88 G CA -0.862 43.860 45.100 -0.630 0.000 0.971 88 G HN 0.524 nan 8.290 nan 0.000 0.488 89 L N 1.692 122.181 121.223 -1.224 0.000 2.343 89 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 89 L C -0.576 175.417 176.870 -1.462 0.000 0.996 89 L CA -1.016 53.087 54.840 -1.228 0.000 0.831 89 L CB 2.107 43.378 42.059 -1.313 0.000 1.232 89 L HN 0.393 nan 8.230 nan 0.000 0.413 90 N N 3.261 121.383 118.700 -0.964 0.000 2.645 90 N HA 0.329 5.069 4.740 -0.000 0.000 0.233 90 N C -0.737 174.502 175.510 -0.452 0.000 1.058 90 N CA -0.278 52.486 53.050 -0.477 0.000 0.942 90 N CB 0.232 38.628 38.487 -0.152 0.000 1.210 90 N HN 0.173 nan 8.380 nan 0.000 0.512 91 F N 0.185 120.034 119.950 -0.170 0.000 2.450 91 F HA 0.245 4.772 4.527 -0.000 0.000 0.339 91 F C 2.026 177.930 175.800 0.174 0.000 1.146 91 F CA -0.101 57.870 58.000 -0.048 0.000 1.267 91 F CB 0.655 39.582 39.000 -0.122 0.000 1.178 91 F HN 0.473 nan 8.300 nan 0.000 0.585 92 G N 0.331 109.436 108.800 0.508 0.000 2.422 92 G HA2 0.060 4.020 3.960 -0.000 0.000 0.218 92 G HA3 0.060 4.020 3.960 -0.000 0.000 0.218 92 G C 0.144 175.143 174.900 0.165 0.000 1.140 92 G CA 0.865 46.166 45.100 0.335 0.000 0.775 92 G HN 0.655 nan 8.290 nan 0.000 0.545 93 S N -2.517 113.276 115.700 0.156 0.000 2.618 93 S HA 0.459 4.929 4.470 -0.000 0.000 0.277 93 S C 0.485 175.106 174.600 0.034 0.000 1.138 93 S CA -0.329 57.915 58.200 0.073 0.000 0.844 93 S CB 2.212 65.434 63.200 0.037 0.000 1.127 93 S HN -0.073 nan 8.310 nan 0.000 0.474 94 K N 0.721 121.126 120.400 0.007 0.000 2.097 94 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 94 K C 1.976 178.536 176.600 -0.068 0.000 1.049 94 K CA 1.719 57.988 56.287 -0.030 0.000 0.933 94 K CB -0.983 31.516 32.500 -0.002 0.000 0.717 94 K HN 0.810 nan 8.250 nan 0.000 0.442 95 E N 0.941 121.117 120.200 -0.040 0.000 2.033 95 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 95 E C 1.813 178.365 176.600 -0.080 0.000 1.011 95 E CA 1.936 58.310 56.400 -0.043 0.000 0.815 95 E CB -0.155 29.534 29.700 -0.018 0.000 0.755 95 E HN 0.408 nan 8.360 nan 0.000 0.451 96 D N -0.170 120.189 120.400 -0.069 0.000 2.133 96 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 96 D C 1.831 177.861 176.300 -0.450 0.000 0.997 96 D CA 1.331 55.280 54.000 -0.086 0.000 0.840 96 D CB -0.164 40.700 40.800 0.107 0.000 0.947 96 D HN 0.303 nan 8.370 nan 0.000 0.452 97 A N 1.686 124.059 122.820 -0.745 0.000 1.858 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 97 A C 1.999 179.311 177.584 -0.454 0.000 1.190 97 A CA 1.367 52.621 52.037 -1.305 0.000 0.617 97 A CB -0.484 18.006 19.000 -0.849 0.000 0.827 97 A HN 0.131 nan 8.150 nan 0.000 0.443 98 N N 0.247 118.834 118.700 -0.189 0.000 2.149 98 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 98 N C 1.729 177.215 175.510 -0.040 0.000 1.019 98 N CA 1.612 54.636 53.050 -0.043 0.000 0.857 98 N CB -0.646 37.821 38.487 -0.034 0.000 0.997 98 N HN 0.286 nan 8.380 nan 0.000 0.426 99 V N 0.928 120.800 119.914 -0.070 0.000 2.270 99 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 99 V C 2.022 178.102 176.094 -0.024 0.000 1.043 99 V CA 1.343 63.616 62.300 -0.045 0.000 1.014 99 V CB -0.709 31.096 31.823 -0.030 0.000 0.645 99 V HN 0.121 nan 8.190 nan 0.000 0.447 100 F N 1.151 121.024 119.950 -0.128 0.000 2.095 100 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 100 F C 2.349 178.111 175.800 -0.064 0.000 1.104 100 F CA 1.681 59.655 58.000 -0.044 0.000 1.232 100 F CB -0.496 38.579 39.000 0.125 0.000 0.987 100 F HN 0.075 nan 8.300 nan 0.000 0.475 101 A N -1.101 121.859 122.820 0.234 0.000 1.908 101 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 101 A C 2.323 179.851 177.584 -0.093 0.000 1.181 101 A CA 2.054 54.189 52.037 0.163 0.000 0.627 101 A CB -1.460 17.742 19.000 0.336 0.000 0.818 101 A HN 0.450 nan 8.150 nan 0.000 0.445 102 S N -0.535 115.120 115.700 -0.075 0.000 2.368 102 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 102 S C 2.142 176.639 174.600 -0.172 0.000 1.030 102 S CA 1.595 59.731 58.200 -0.107 0.000 0.999 102 S CB -0.455 62.694 63.200 -0.084 0.000 0.844 102 S HN 0.828 nan 8.310 nan 0.000 0.459 103 A N 0.857 123.532 122.820 -0.242 0.000 1.930 103 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 103 A C 2.122 179.449 177.584 -0.429 0.000 1.175 103 A CA 1.752 53.611 52.037 -0.296 0.000 0.627 103 A CB -0.646 18.144 19.000 -0.351 0.000 0.815 103 A HN 0.611 nan 8.150 nan 0.000 0.443 104 M N -0.836 118.410 119.600 -0.590 0.000 2.132 104 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 104 M C 1.864 177.854 176.300 -0.517 0.000 1.065 104 M CA 1.628 56.505 55.300 -0.706 0.000 1.122 104 M CB -0.462 31.488 32.600 -1.083 0.000 1.365 104 M HN 0.291 nan 8.290 nan 0.000 0.411 105 M N -1.250 118.135 119.600 -0.359 0.000 2.229 105 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 105 M C 2.396 178.572 176.300 -0.207 0.000 1.063 105 M CA 1.619 56.783 55.300 -0.227 0.000 1.114 105 M CB -1.685 30.839 32.600 -0.126 0.000 1.387 105 M HN 0.520 nan 8.290 nan 0.000 0.420 106 H N 0.113 118.996 119.070 -0.312 0.000 2.372 106 H HA 0.026 4.582 4.556 0.000 0.000 0.301 106 H C 1.870 176.930 175.328 -0.447 0.000 1.065 106 H CA 1.429 57.299 56.048 -0.298 0.000 1.364 106 H CB 0.375 29.991 29.762 -0.243 0.000 1.406 106 H HN 0.275 nan 8.280 nan 0.000 0.521 107 A N 1.627 123.976 122.820 -0.785 0.000 1.908 107 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 107 A C 2.714 179.676 177.584 -1.037 0.000 1.181 107 A CA 1.347 52.527 52.037 -1.429 0.000 0.627 107 A CB -0.901 17.230 19.000 -1.450 0.000 0.818 107 A HN 0.439 nan 8.150 nan 0.000 0.445 108 L N -0.760 120.086 121.223 -0.629 0.000 2.093 108 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 108 L C 2.750 179.438 176.870 -0.302 0.000 1.085 108 L CA 1.541 56.146 54.840 -0.391 0.000 0.755 108 L CB -0.459 41.432 42.059 -0.280 0.000 0.904 108 L HN 0.551 nan 8.230 nan 0.000 0.435 109 E N 0.462 120.475 120.200 -0.312 0.000 2.106 109 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 109 E C 2.184 178.649 176.600 -0.225 0.000 0.984 109 E CA 1.351 57.621 56.400 -0.216 0.000 0.806 109 E CB 0.133 29.738 29.700 -0.158 0.000 0.750 109 E HN 0.291 nan 8.360 nan 0.000 0.458 110 V N 1.617 121.311 119.914 -0.367 0.000 2.295 110 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 110 V C 2.639 178.662 176.094 -0.118 0.000 1.049 110 V CA 1.503 63.647 62.300 -0.260 0.000 1.024 110 V CB -0.477 31.134 31.823 -0.353 0.000 0.648 110 V HN 0.292 nan 8.190 nan 0.000 0.447 111 L N 0.126 121.260 121.223 -0.149 0.000 2.275 111 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 111 L C 1.787 178.630 176.870 -0.046 0.000 1.119 111 L CA 1.072 55.884 54.840 -0.046 0.000 0.790 111 L CB -0.437 41.591 42.059 -0.052 0.000 0.919 111 L HN 0.420 nan 8.230 nan 0.000 0.443 112 N N -0.556 118.099 118.700 -0.075 0.000 2.230 112 N HA 0.032 4.772 4.740 -0.000 0.000 0.202 112 N C 0.752 176.239 175.510 -0.038 0.000 1.119 112 N CA 0.124 53.144 53.050 -0.051 0.000 0.851 112 N CB 0.530 38.981 38.487 -0.060 0.000 0.990 112 N HN 0.272 nan 8.380 nan 0.000 0.497 113 S N 0.000 115.677 115.700 -0.038 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 113 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517