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 1jid_1_A DATA FIRST_RESID 5 DATA SEQUENCE AARSPADQDR FICIYPAYLN NKKTIAEGRR IPISKAVENP TATEIQDVCS DATA SEQUENCE AVGLNVFLEK NKMYSREWNR DVQYRGRVRV QLKQEDGSLC LVQFPSRKSV DATA SEQUENCE MLYAAEMIPK LKTR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.006 0.000 1.274 5 A CA 0.000 52.040 52.037 0.004 0.000 0.836 5 A CB 0.000 19.003 19.000 0.005 0.000 0.831 6 A N 0.814 123.636 122.820 0.003 0.000 2.437 6 A HA 0.584 4.904 4.320 0.000 0.000 0.303 6 A C 0.297 177.889 177.584 0.014 0.000 1.324 6 A CA -0.226 51.815 52.037 0.006 0.000 0.983 6 A CB -0.388 18.610 19.000 -0.003 0.000 1.142 6 A HN 0.582 nan 8.150 nan 0.000 0.541 7 R N 1.941 122.455 120.500 0.024 0.000 2.659 7 R HA 0.127 4.467 4.340 0.000 0.000 0.418 7 R C 0.386 176.715 176.300 0.048 0.000 1.076 7 R CA 0.298 56.419 56.100 0.034 0.000 1.093 7 R CB 0.007 30.325 30.300 0.030 0.000 1.400 7 R HN 0.787 nan 8.270 nan 0.000 0.583 8 S N 0.072 115.804 115.700 0.054 0.000 2.645 8 S HA 0.349 4.819 4.470 0.000 0.000 0.266 8 S C -1.774 172.886 174.600 0.100 0.000 1.258 8 S CA -0.927 57.312 58.200 0.065 0.000 0.990 8 S CB 1.680 64.916 63.200 0.060 0.000 0.967 8 S HN -0.161 nan 8.310 nan 0.000 0.556 9 P HA 0.158 nan 4.420 nan 0.000 0.230 9 P C 0.764 178.192 177.300 0.213 0.000 1.158 9 P CA 0.954 64.133 63.100 0.133 0.000 0.769 9 P CB -0.139 31.605 31.700 0.073 0.000 0.807 10 A N -1.367 121.572 122.820 0.199 0.000 2.238 10 A HA 0.038 4.358 4.320 0.000 0.000 0.210 10 A C 0.690 178.490 177.584 0.360 0.000 1.179 10 A CA 0.287 52.491 52.037 0.277 0.000 0.827 10 A CB -0.380 18.707 19.000 0.146 0.000 0.856 10 A HN 0.039 nan 8.150 nan 0.000 0.488 11 D N 0.365 120.896 120.400 0.219 0.000 2.304 11 D HA 0.149 4.789 4.640 0.000 0.000 0.250 11 D C 0.671 176.890 176.300 -0.135 0.000 1.107 11 D CA -0.111 53.917 54.000 0.048 0.000 0.885 11 D CB 0.903 41.715 40.800 0.021 0.000 1.192 11 D HN 0.303 nan 8.370 nan 0.000 0.436 12 Q N 1.022 120.536 119.800 -0.477 0.000 2.197 12 Q HA -0.171 4.169 4.340 0.000 0.000 0.207 12 Q C 0.638 176.376 176.000 -0.436 0.000 0.984 12 Q CA 1.063 56.278 55.803 -0.980 0.000 0.869 12 Q CB 0.175 28.504 28.738 -0.682 0.000 0.906 12 Q HN 0.444 nan 8.270 nan 0.000 0.426 13 D N -0.108 120.186 120.400 -0.176 0.000 2.312 13 D HA -0.075 4.565 4.640 0.000 0.000 0.211 13 D C 1.288 177.604 176.300 0.026 0.000 0.964 13 D CA 0.661 54.635 54.000 -0.042 0.000 0.877 13 D CB 0.161 40.948 40.800 -0.022 0.000 0.924 13 D HN 0.091 nan 8.370 nan 0.000 0.515 14 R N 0.013 120.557 120.500 0.072 0.000 2.362 14 R HA 0.108 4.448 4.340 0.000 0.000 0.227 14 R C 0.159 176.640 176.300 0.301 0.000 0.905 14 R CA -0.411 55.784 56.100 0.158 0.000 1.067 14 R CB -0.412 29.977 30.300 0.148 0.000 1.078 14 R HN 0.042 nan 8.270 nan 0.000 0.516 15 F N 1.749 121.726 119.950 0.045 0.000 2.553 15 F HA 0.070 4.597 4.527 0.000 0.000 0.356 15 F C 1.461 177.235 175.800 -0.043 0.000 1.142 15 F CA -1.856 56.143 58.000 -0.002 0.000 1.322 15 F CB -0.092 38.894 39.000 -0.024 0.000 1.126 15 F HN -0.107 nan 8.300 nan 0.000 0.599 16 I N 0.469 121.106 120.570 0.111 0.000 2.882 16 I HA 0.291 4.462 4.170 0.000 0.000 0.286 16 I C -0.323 175.791 176.117 -0.006 0.000 1.139 16 I CA -0.417 60.911 61.300 0.047 0.000 1.379 16 I CB 0.130 38.143 38.000 0.021 0.000 1.410 16 I HN 0.333 nan 8.210 nan 0.000 0.594 17 C N 5.319 124.625 119.300 0.011 0.000 2.411 17 C HA 0.704 5.164 4.460 0.000 0.000 0.330 17 C C 0.084 175.053 174.990 -0.036 0.000 1.224 17 C CA -0.551 58.407 59.018 -0.099 0.000 1.770 17 C CB 0.352 28.013 27.740 -0.132 0.000 2.297 17 C HN 0.650 nan 8.230 nan 0.000 0.507 18 I N 2.577 123.006 120.570 -0.236 0.000 2.447 18 I HA 0.351 4.521 4.170 0.000 0.000 0.287 18 I C -1.044 174.725 176.117 -0.580 0.000 1.023 18 I CA -0.317 60.854 61.300 -0.215 0.000 1.083 18 I CB 1.023 38.966 38.000 -0.094 0.000 1.245 18 I HN 0.588 nan 8.210 nan 0.000 0.434 19 Y N 6.772 126.420 120.300 -1.086 0.000 2.387 19 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 19 Y C -1.600 173.901 175.900 -0.666 0.000 1.133 19 Y CA -1.777 55.800 58.100 -0.871 0.000 1.152 19 Y CB 0.778 38.531 38.460 -1.180 0.000 1.215 19 Y HN 0.392 nan 8.280 nan 0.000 0.466 20 P HA -0.265 nan 4.420 nan 0.000 0.216 20 P C 1.163 178.410 177.300 -0.088 0.000 1.150 20 P CA 2.483 65.519 63.100 -0.107 0.000 0.843 20 P CB 0.100 31.772 31.700 -0.046 0.000 0.787 21 A N -1.309 121.415 122.820 -0.161 0.000 1.978 21 A HA -0.243 4.077 4.320 0.000 0.000 0.220 21 A C 1.867 179.480 177.584 0.048 0.000 1.170 21 A CA 1.475 53.464 52.037 -0.081 0.000 0.636 21 A CB -1.860 17.030 19.000 -0.183 0.000 0.810 21 A HN 0.128 nan 8.150 nan 0.000 0.448 22 Y N -0.201 120.008 120.300 -0.151 0.000 2.315 22 Y HA -0.070 4.481 4.550 0.001 0.000 0.288 22 Y C 1.742 177.621 175.900 -0.035 0.000 1.154 22 Y CA 0.613 58.664 58.100 -0.082 0.000 1.229 22 Y CB -0.659 37.766 38.460 -0.058 0.000 0.980 22 Y HN 0.270 nan 8.280 nan 0.000 0.540 23 L N -0.565 120.738 121.223 0.133 0.000 2.728 23 L HA 0.180 4.521 4.340 0.000 0.000 0.238 23 L C 0.527 177.425 176.870 0.047 0.000 1.143 23 L CA -0.182 54.703 54.840 0.075 0.000 0.937 23 L CB -0.116 41.972 42.059 0.049 0.000 1.225 23 L HN -0.056 nan 8.230 nan 0.000 0.507 24 N N 2.301 121.032 118.700 0.051 0.000 2.411 24 N HA -0.038 4.702 4.740 0.000 0.000 0.259 24 N C 0.804 176.340 175.510 0.043 0.000 1.103 24 N CA 0.048 53.123 53.050 0.043 0.000 0.954 24 N CB 0.856 39.374 38.487 0.052 0.000 1.085 24 N HN 0.196 nan 8.380 nan 0.000 0.485 25 N N 3.396 122.116 118.700 0.032 0.000 2.571 25 N HA -0.093 4.647 4.740 0.000 0.000 0.189 25 N C 0.173 175.703 175.510 0.033 0.000 1.154 25 N CA 0.970 54.038 53.050 0.030 0.000 0.907 25 N CB 0.050 38.549 38.487 0.021 0.000 0.977 25 N HN 0.505 nan 8.380 nan 0.000 0.449 26 K N -0.481 119.943 120.400 0.041 0.000 2.372 26 K HA 0.194 4.514 4.320 0.000 0.000 0.200 26 K C -0.169 176.463 176.600 0.053 0.000 1.022 26 K CA -0.042 56.272 56.287 0.044 0.000 1.125 26 K CB 0.572 33.100 32.500 0.047 0.000 0.855 26 K HN 0.158 nan 8.250 nan 0.000 0.524 27 K N 1.150 121.585 120.400 0.058 0.000 2.156 27 K HA 0.189 4.509 4.320 0.000 0.000 0.250 27 K C 0.199 176.833 176.600 0.058 0.000 0.955 27 K CA -0.486 55.841 56.287 0.067 0.000 0.855 27 K CB 1.734 34.285 32.500 0.085 0.000 1.101 27 K HN -0.003 nan 8.250 nan 0.000 0.434 28 T N -1.573 113.016 114.554 0.058 0.000 2.810 28 T HA 0.230 4.580 4.350 0.000 0.000 0.277 28 T C 1.515 176.247 174.700 0.054 0.000 0.973 28 T CA -0.532 61.596 62.100 0.047 0.000 0.949 28 T CB 0.441 69.334 68.868 0.041 0.000 1.075 28 T HN 0.421 nan 8.240 nan 0.000 0.537 29 I N 0.949 121.543 120.570 0.040 0.000 2.226 29 I HA -0.070 4.100 4.170 0.000 0.000 0.245 29 I C 2.952 179.100 176.117 0.051 0.000 1.100 29 I CA 1.719 63.042 61.300 0.038 0.000 1.374 29 I CB -0.782 37.230 38.000 0.021 0.000 1.057 29 I HN 0.875 nan 8.210 nan 0.000 0.413 30 A N -0.010 122.836 122.820 0.044 0.000 1.978 30 A HA -0.228 4.092 4.320 0.000 0.000 0.220 30 A C 2.146 179.771 177.584 0.068 0.000 1.170 30 A CA 1.703 53.767 52.037 0.044 0.000 0.636 30 A CB -0.604 18.414 19.000 0.029 0.000 0.810 30 A HN 0.493 nan 8.150 nan 0.000 0.448 31 E N -1.918 118.334 120.200 0.086 0.000 2.482 31 E HA 0.233 4.583 4.350 0.000 0.000 0.196 31 E C 1.173 177.912 176.600 0.231 0.000 1.047 31 E CA 0.359 56.834 56.400 0.124 0.000 0.869 31 E CB -0.026 29.739 29.700 0.108 0.000 0.836 31 E HN 0.745 nan 8.360 nan 0.000 0.520 32 G N 1.799 110.727 108.800 0.212 0.000 2.229 32 G HA2 -0.253 3.707 3.960 0.000 0.000 0.189 32 G HA3 -0.253 3.707 3.960 0.000 0.000 0.189 32 G C 0.305 175.309 174.900 0.173 0.000 1.000 32 G CA -0.246 45.033 45.100 0.299 0.000 0.663 32 G HN 0.203 nan 8.290 nan 0.000 0.493 33 R N 0.773 121.341 120.500 0.114 0.000 2.522 33 R HA 0.394 4.734 4.340 0.000 0.000 0.284 33 R C 1.254 177.562 176.300 0.013 0.000 1.032 33 R CA -0.018 56.127 56.100 0.076 0.000 1.049 33 R CB 0.278 30.614 30.300 0.059 0.000 0.956 33 R HN 0.113 nan 8.270 nan 0.000 0.422 34 R N 4.334 124.823 120.500 -0.018 0.000 2.404 34 R HA 0.197 4.537 4.340 0.000 0.000 0.237 34 R C 0.342 176.619 176.300 -0.038 0.000 0.907 34 R CA 0.206 56.249 56.100 -0.095 0.000 1.063 34 R CB 0.077 30.222 30.300 -0.258 0.000 1.134 34 R HN 0.648 nan 8.270 nan 0.000 0.529 35 I N -1.208 119.363 120.570 0.001 0.000 2.846 35 I HA 0.573 4.743 4.170 0.000 0.000 0.307 35 I C -2.513 173.612 176.117 0.013 0.000 1.053 35 I CA -2.951 58.355 61.300 0.010 0.000 1.050 35 I CB 1.995 40.010 38.000 0.025 0.000 1.239 35 I HN -0.298 nan 8.210 nan 0.000 0.439 36 P HA 0.142 nan 4.420 nan 0.000 0.268 36 P C 0.799 178.108 177.300 0.015 0.000 1.208 36 P CA 0.096 63.204 63.100 0.012 0.000 0.777 36 P CB 1.178 32.884 31.700 0.010 0.000 0.875 37 I N 1.197 121.775 120.570 0.015 0.000 2.264 37 I HA -0.305 3.865 4.170 0.000 0.000 0.248 37 I C 2.529 178.654 176.117 0.012 0.000 1.111 37 I CA 2.193 63.502 61.300 0.016 0.000 1.382 37 I CB -0.658 37.351 38.000 0.016 0.000 1.060 37 I HN 0.418 nan 8.210 nan 0.000 0.418 38 S N 0.871 116.577 115.700 0.010 0.000 2.383 38 S HA -0.217 4.253 4.470 0.000 0.000 0.229 38 S C 1.842 176.446 174.600 0.007 0.000 1.030 38 S CA 1.125 59.329 58.200 0.008 0.000 1.002 38 S CB -0.395 62.809 63.200 0.007 0.000 0.829 38 S HN 0.478 nan 8.310 nan 0.000 0.467 39 K N 1.315 121.721 120.400 0.009 0.000 2.379 39 K HA 0.427 4.748 4.320 0.000 0.000 0.194 39 K C 0.934 177.538 176.600 0.007 0.000 1.031 39 K CA 0.352 56.644 56.287 0.008 0.000 1.037 39 K CB 0.051 32.558 32.500 0.012 0.000 0.824 39 K HN 0.469 nan 8.250 nan 0.000 0.516 40 A N 1.596 124.423 122.820 0.012 0.000 2.346 40 A HA 0.358 4.679 4.320 0.000 0.000 0.252 40 A C 0.277 177.866 177.584 0.008 0.000 1.089 40 A CA -0.464 51.582 52.037 0.015 0.000 0.797 40 A CB 0.348 19.362 19.000 0.023 0.000 1.047 40 A HN 0.056 nan 8.150 nan 0.000 0.494 41 V N -1.407 118.512 119.914 0.008 0.000 3.113 41 V HA 0.707 4.827 4.120 0.000 0.000 0.316 41 V C -0.226 175.871 176.094 0.006 0.000 1.125 41 V CA -0.829 61.471 62.300 0.001 0.000 1.026 41 V CB 1.522 33.338 31.823 -0.010 0.000 1.080 41 V HN 0.996 nan 8.190 nan 0.000 0.444 42 E N 1.812 122.013 120.200 0.002 0.000 2.283 42 E HA 0.274 4.624 4.350 0.000 0.000 0.278 42 E C -0.187 176.414 176.600 0.001 0.000 1.027 42 E CA -0.348 56.056 56.400 0.006 0.000 0.843 42 E CB 0.408 30.110 29.700 0.005 0.000 1.062 42 E HN 0.833 nan 8.360 nan 0.000 0.401 43 N N 2.968 121.672 118.700 0.007 0.000 2.707 43 N HA -0.131 4.609 4.740 0.000 0.000 0.253 43 N C -2.399 173.102 175.510 -0.015 0.000 0.998 43 N CA 0.756 53.804 53.050 -0.002 0.000 0.751 43 N CB -1.276 37.203 38.487 -0.014 0.000 0.920 43 N HN 0.506 nan 8.380 nan 0.000 0.539 44 P HA 0.048 nan 4.420 nan 0.000 0.269 44 P C 0.337 177.618 177.300 -0.031 0.000 1.209 44 P CA 0.301 63.389 63.100 -0.021 0.000 0.776 44 P CB 0.799 32.489 31.700 -0.016 0.000 0.876 45 T N -2.019 112.511 114.554 -0.039 0.000 2.942 45 T HA 0.569 4.919 4.350 0.000 0.000 0.289 45 T C 1.301 175.971 174.700 -0.051 0.000 1.044 45 T CA -0.294 61.778 62.100 -0.046 0.000 1.023 45 T CB 1.454 70.292 68.868 -0.050 0.000 1.123 45 T HN 0.314 nan 8.240 nan 0.000 0.512 46 A N 1.230 124.016 122.820 -0.055 0.000 1.933 46 A HA 0.023 4.343 4.320 0.000 0.000 0.218 46 A C 2.333 179.883 177.584 -0.058 0.000 1.175 46 A CA 2.119 54.114 52.037 -0.070 0.000 0.628 46 A CB -1.694 17.262 19.000 -0.073 0.000 0.814 46 A HN 0.919 nan 8.150 nan 0.000 0.444 47 T N 0.046 114.574 114.554 -0.044 0.000 2.746 47 T HA -0.134 4.216 4.350 0.000 0.000 0.267 47 T C 1.739 176.420 174.700 -0.031 0.000 1.039 47 T CA 1.689 63.769 62.100 -0.033 0.000 1.142 47 T CB -0.244 68.608 68.868 -0.027 0.000 0.866 47 T HN 0.683 nan 8.240 nan 0.000 0.444 48 E N 0.552 120.731 120.200 -0.034 0.000 2.077 48 E HA -0.042 4.308 4.350 0.000 0.000 0.193 48 E C 2.177 178.758 176.600 -0.032 0.000 0.989 48 E CA 0.848 57.229 56.400 -0.030 0.000 0.800 48 E CB -0.254 29.426 29.700 -0.033 0.000 0.746 48 E HN 0.474 nan 8.360 nan 0.000 0.452 49 I N 1.200 121.745 120.570 -0.042 0.000 2.179 49 I HA -0.332 3.838 4.170 0.000 0.000 0.242 49 I C 2.855 178.946 176.117 -0.043 0.000 1.088 49 I CA 1.362 62.635 61.300 -0.045 0.000 1.357 49 I CB -0.305 37.655 38.000 -0.066 0.000 1.051 49 I HN 0.157 nan 8.210 nan 0.000 0.409 50 Q N 1.137 120.908 119.800 -0.049 0.000 2.061 50 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 50 Q C 1.687 177.677 176.000 -0.018 0.000 0.984 50 Q CA 2.231 58.010 55.803 -0.040 0.000 0.846 50 Q CB -0.006 28.715 28.738 -0.029 0.000 0.902 50 Q HN 0.422 nan 8.270 nan 0.000 0.421 51 D N -0.017 120.377 120.400 -0.010 0.000 2.097 51 D HA -0.155 4.485 4.640 0.000 0.000 0.195 51 D C 2.014 178.325 176.300 0.019 0.000 0.989 51 D CA 1.874 55.876 54.000 0.003 0.000 0.827 51 D CB -0.303 40.496 40.800 -0.001 0.000 0.966 51 D HN 0.410 nan 8.370 nan 0.000 0.456 52 V N -1.169 118.758 119.914 0.022 0.000 2.548 52 V HA -0.143 3.977 4.120 0.000 0.000 0.249 52 V C 2.412 178.588 176.094 0.136 0.000 1.055 52 V CA 1.001 63.342 62.300 0.069 0.000 1.065 52 V CB -0.986 30.848 31.823 0.018 0.000 0.681 52 V HN 0.153 nan 8.190 nan 0.000 0.462 53 C N 0.368 119.698 119.300 0.050 0.000 2.466 53 C HA -0.045 4.416 4.460 0.000 0.000 0.278 53 C C 3.291 178.250 174.990 -0.051 0.000 1.288 53 C CA 1.555 60.556 59.018 -0.028 0.000 1.722 53 C CB -0.716 26.956 27.740 -0.112 0.000 2.017 53 C HN 0.716 nan 8.230 nan 0.000 0.488 54 S N 0.809 116.496 115.700 -0.022 0.000 2.382 54 S HA -0.123 4.347 4.470 0.000 0.000 0.228 54 S C 2.001 176.607 174.600 0.009 0.000 1.027 54 S CA 1.563 59.757 58.200 -0.012 0.000 0.991 54 S CB -0.289 62.915 63.200 0.006 0.000 0.823 54 S HN 0.600 nan 8.310 nan 0.000 0.469 55 A N 0.264 123.106 122.820 0.037 0.000 1.972 55 A HA 0.024 4.344 4.320 0.000 0.000 0.219 55 A C 2.160 179.783 177.584 0.066 0.000 1.169 55 A CA 1.521 53.593 52.037 0.057 0.000 0.635 55 A CB -0.771 18.276 19.000 0.079 0.000 0.810 55 A HN 0.519 nan 8.150 nan 0.000 0.446 56 V N -0.742 119.211 119.914 0.066 0.000 3.646 56 V HA 0.356 4.476 4.120 0.000 0.000 0.277 56 V C 1.412 177.512 176.094 0.011 0.000 1.274 56 V CA 1.336 63.658 62.300 0.038 0.000 1.164 56 V CB -0.567 31.215 31.823 -0.069 0.000 0.926 56 V HN 1.206 nan 8.190 nan 0.000 0.442 57 G N -0.039 108.758 108.800 -0.005 0.000 2.176 57 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 57 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 57 G C 0.081 174.957 174.900 -0.040 0.000 0.986 57 G CA 0.183 45.278 45.100 -0.008 0.000 0.643 57 G HN 0.467 nan 8.290 nan 0.000 0.522 58 L N 0.752 121.914 121.223 -0.102 0.000 2.417 58 L HA 0.396 4.736 4.340 0.000 0.000 0.268 58 L C 0.697 177.498 176.870 -0.114 0.000 1.158 58 L CA -0.834 53.909 54.840 -0.161 0.000 0.819 58 L CB 0.793 42.666 42.059 -0.311 0.000 1.112 58 L HN 0.195 nan 8.230 nan 0.000 0.458 59 N N 2.498 121.120 118.700 -0.130 0.000 2.408 59 N HA 0.409 5.149 4.740 0.000 0.000 0.257 59 N C -1.042 174.434 175.510 -0.057 0.000 1.064 59 N CA -0.364 52.649 53.050 -0.061 0.000 0.952 59 N CB 0.819 39.263 38.487 -0.071 0.000 1.093 59 N HN 0.375 nan 8.380 nan 0.000 0.490 60 V N 0.863 120.810 119.914 0.056 0.000 3.078 60 V HA 0.877 4.997 4.120 0.000 0.000 0.311 60 V C -0.936 175.301 176.094 0.237 0.000 1.138 60 V CA -1.097 61.243 62.300 0.067 0.000 1.007 60 V CB 1.389 33.178 31.823 -0.057 0.000 1.045 60 V HN 0.444 nan 8.190 nan 0.000 0.432 61 F N 1.588 121.590 119.950 0.087 0.000 2.613 61 F HA 0.894 5.421 4.527 0.001 0.000 0.310 61 F C -1.447 174.356 175.800 0.004 0.000 1.085 61 F CA -1.371 56.655 58.000 0.044 0.000 0.945 61 F CB 1.800 40.829 39.000 0.048 0.000 1.298 61 F HN 0.712 nan 8.300 nan 0.000 0.455 62 L N 2.419 123.747 121.223 0.175 0.000 2.282 62 L HA 0.517 4.857 4.340 0.000 0.000 0.288 62 L C -0.742 176.195 176.870 0.112 0.000 1.033 62 L CA -0.120 54.745 54.840 0.042 0.000 0.807 62 L CB 1.557 43.631 42.059 0.025 0.000 1.209 62 L HN 0.753 nan 8.230 nan 0.000 0.423 63 E N 4.699 124.915 120.200 0.027 0.000 2.103 63 E HA 0.145 4.495 4.350 0.000 0.000 0.254 63 E C 0.222 176.827 176.600 0.008 0.000 0.940 63 E CA -0.247 56.185 56.400 0.054 0.000 0.771 63 E CB 0.790 30.510 29.700 0.033 0.000 1.153 63 E HN 0.616 nan 8.360 nan 0.000 0.428 64 K N 1.102 121.513 120.400 0.019 0.000 2.160 64 K HA -0.122 4.198 4.320 0.000 0.000 0.206 64 K C 1.096 177.703 176.600 0.010 0.000 1.047 64 K CA 0.973 57.264 56.287 0.006 0.000 0.930 64 K CB 0.100 32.604 32.500 0.007 0.000 0.720 64 K HN 0.228 nan 8.250 nan 0.000 0.450 65 N N 0.379 119.092 118.700 0.021 0.000 2.203 65 N HA 0.018 4.758 4.740 0.000 0.000 0.207 65 N C -0.448 175.089 175.510 0.046 0.000 1.130 65 N CA 0.164 53.231 53.050 0.029 0.000 0.861 65 N CB 0.540 39.042 38.487 0.024 0.000 1.005 65 N HN 0.035 nan 8.380 nan 0.000 0.507 66 K N 0.977 121.407 120.400 0.050 0.000 2.326 66 K HA 0.238 4.558 4.320 0.000 0.000 0.275 66 K C 0.299 176.987 176.600 0.147 0.000 1.018 66 K CA 0.240 56.579 56.287 0.088 0.000 0.962 66 K CB 1.157 33.694 32.500 0.062 0.000 0.953 66 K HN 0.032 nan 8.250 nan 0.000 0.475 67 M N 1.570 121.280 119.600 0.183 0.000 2.598 67 M HA 0.211 4.691 4.480 0.000 0.000 0.317 67 M C -0.777 175.667 176.300 0.240 0.000 1.179 67 M CA -1.092 54.321 55.300 0.187 0.000 0.936 67 M CB 1.468 34.120 32.600 0.087 0.000 1.713 67 M HN 0.363 nan 8.290 nan 0.000 0.460 68 Y N 0.573 120.845 120.300 -0.048 0.000 2.316 68 Y HA 0.217 4.767 4.550 -0.000 0.000 0.331 68 Y C 0.951 176.714 175.900 -0.228 0.000 1.083 68 Y CA -0.068 57.794 58.100 -0.396 0.000 1.206 68 Y CB 1.190 39.349 38.460 -0.502 0.000 1.195 68 Y HN 0.768 nan 8.280 nan 0.000 0.497 69 S N 4.786 120.137 115.700 -0.582 0.000 2.400 69 S HA -0.158 4.312 4.470 0.000 0.000 0.232 69 S C 1.652 175.956 174.600 -0.493 0.000 1.025 69 S CA 1.446 59.389 58.200 -0.429 0.000 0.993 69 S CB -0.123 62.888 63.200 -0.315 0.000 0.808 69 S HN 0.723 nan 8.310 nan 0.000 0.478 70 R N 0.787 120.756 120.500 -0.884 0.000 2.313 70 R HA 0.141 4.481 4.340 0.000 0.000 0.199 70 R C 0.242 176.412 176.300 -0.216 0.000 0.958 70 R CA 0.273 56.087 56.100 -0.477 0.000 1.047 70 R CB 0.081 30.113 30.300 -0.447 0.000 0.955 70 R HN 0.162 nan 8.270 nan 0.000 0.481 71 E N 1.283 121.354 120.200 -0.216 0.000 2.115 71 E HA -0.021 4.329 4.350 0.000 0.000 0.282 71 E C 0.607 177.082 176.600 -0.209 0.000 0.987 71 E CA -0.683 55.615 56.400 -0.170 0.000 0.797 71 E CB 0.364 29.972 29.700 -0.153 0.000 1.086 71 E HN 0.243 nan 8.360 nan 0.000 0.397 72 W N 4.614 125.812 121.300 -0.171 0.000 2.518 72 W HA 0.122 4.781 4.660 -0.000 0.000 0.273 72 W C -0.007 176.431 176.519 -0.135 0.000 1.247 72 W CA -0.347 56.917 57.345 -0.133 0.000 1.288 72 W CB -0.244 29.151 29.460 -0.108 0.000 1.107 72 W HN 0.351 nan 8.180 nan 0.000 0.586 73 N N 2.744 120.419 118.700 -1.708 0.000 2.420 73 N HA 0.032 4.772 4.740 0.000 0.000 0.262 73 N C 0.425 175.585 175.510 -0.584 0.000 1.144 73 N CA 0.052 52.229 53.050 -1.454 0.000 0.952 73 N CB 0.692 38.191 38.487 -1.647 0.000 1.081 73 N HN 0.178 nan 8.380 nan 0.000 0.480 74 R N 1.478 121.807 120.500 -0.285 0.000 2.356 74 R HA 0.126 4.466 4.340 0.000 0.000 0.234 74 R C -0.395 175.924 176.300 0.031 0.000 0.929 74 R CA -0.413 55.643 56.100 -0.074 0.000 1.084 74 R CB 0.172 30.446 30.300 -0.044 0.000 1.105 74 R HN 0.468 nan 8.270 nan 0.000 0.515 75 D N 0.398 120.863 120.400 0.108 0.000 2.400 75 D HA -0.058 4.582 4.640 0.000 0.000 0.238 75 D C 1.483 177.803 176.300 0.032 0.000 1.157 75 D CA -0.028 54.021 54.000 0.082 0.000 0.889 75 D CB 1.041 41.886 40.800 0.076 0.000 1.199 75 D HN -0.260 nan 8.370 nan 0.000 0.436 76 V N 1.828 121.724 119.914 -0.030 0.000 2.380 76 V HA -0.314 3.806 4.120 0.000 0.000 0.251 76 V C 2.408 178.434 176.094 -0.113 0.000 1.063 76 V CA 2.364 64.634 62.300 -0.050 0.000 1.055 76 V CB -0.781 31.014 31.823 -0.047 0.000 0.657 76 V HN 0.652 nan 8.190 nan 0.000 0.455 77 Q N -0.855 118.798 119.800 -0.245 0.000 2.291 77 Q HA -0.213 4.128 4.340 0.000 0.000 0.206 77 Q C 1.688 177.436 176.000 -0.419 0.000 0.976 77 Q CA 2.028 57.609 55.803 -0.370 0.000 0.875 77 Q CB -0.436 27.988 28.738 -0.522 0.000 0.927 77 Q HN 0.678 nan 8.270 nan 0.000 0.450 78 Y N 0.767 121.035 120.300 -0.055 0.000 2.466 78 Y HA 0.289 4.839 4.550 0.000 0.000 0.272 78 Y C 0.476 176.364 175.900 -0.020 0.000 1.169 78 Y CA -0.363 57.707 58.100 -0.050 0.000 1.285 78 Y CB 0.363 38.767 38.460 -0.092 0.000 1.078 78 Y HN -0.022 nan 8.280 nan 0.000 0.523 79 R N 0.164 120.710 120.500 0.077 0.000 2.532 79 R HA 0.605 4.945 4.340 0.000 0.000 0.272 79 R C 0.007 176.329 176.300 0.036 0.000 1.032 79 R CA -0.009 56.133 56.100 0.070 0.000 1.089 79 R CB 0.986 31.311 30.300 0.042 0.000 1.098 79 R HN 0.262 nan 8.270 nan 0.000 0.526 80 G N 0.983 109.808 108.800 0.042 0.000 2.697 80 G HA2 -0.036 3.924 3.960 0.000 0.000 0.684 80 G HA3 -0.036 3.924 3.960 0.000 0.000 0.684 80 G C -1.467 173.391 174.900 -0.069 0.000 1.274 80 G CA -0.928 44.163 45.100 -0.015 0.000 0.806 80 G HN 0.590 nan 8.290 nan 0.000 0.644 81 R N 0.384 120.783 120.500 -0.168 0.000 2.626 81 R HA 0.718 5.058 4.340 0.000 0.000 0.274 81 R C -1.167 174.939 176.300 -0.324 0.000 1.031 81 R CA -0.783 55.081 56.100 -0.393 0.000 0.898 81 R CB 2.269 32.241 30.300 -0.546 0.000 1.222 81 R HN 0.692 nan 8.270 nan 0.000 0.455 82 V N 4.458 124.157 119.914 -0.357 0.000 2.513 82 V HA 0.583 4.703 4.120 0.000 0.000 0.299 82 V C -0.387 175.478 176.094 -0.382 0.000 1.035 82 V CA -0.926 61.188 62.300 -0.310 0.000 0.889 82 V CB 1.711 33.403 31.823 -0.218 0.000 0.988 82 V HN 0.648 nan 8.190 nan 0.000 0.440 83 R N 3.096 123.272 120.500 -0.541 0.000 2.407 83 R HA 0.730 5.070 4.340 0.000 0.000 0.303 83 R C -1.128 174.999 176.300 -0.289 0.000 0.981 83 R CA -0.588 55.203 56.100 -0.515 0.000 0.905 83 R CB 1.824 31.465 30.300 -1.098 0.000 1.099 83 R HN 0.463 nan 8.270 nan 0.000 0.459 84 V N 2.689 122.507 119.914 -0.160 0.000 2.638 84 V HA 0.270 4.390 4.120 0.000 0.000 0.306 84 V C 0.030 175.846 176.094 -0.463 0.000 1.052 84 V CA -0.906 61.239 62.300 -0.258 0.000 0.885 84 V CB 2.045 33.730 31.823 -0.230 0.000 0.999 84 V HN 0.608 nan 8.190 nan 0.000 0.424 85 Q N 3.131 122.397 119.800 -0.889 0.000 2.295 85 Q HA 0.395 4.735 4.340 0.000 0.000 0.259 85 Q C 0.050 175.791 176.000 -0.431 0.000 0.976 85 Q CA -0.139 55.031 55.803 -1.054 0.000 0.923 85 Q CB 1.023 28.989 28.738 -1.286 0.000 1.185 85 Q HN 0.790 nan 8.270 nan 0.000 0.410 86 L N 2.922 123.992 121.223 -0.256 0.000 2.357 86 L HA 0.224 4.565 4.340 0.000 0.000 0.211 86 L C 0.255 177.081 176.870 -0.074 0.000 1.075 86 L CA 0.664 55.432 54.840 -0.121 0.000 0.830 86 L CB 0.308 42.333 42.059 -0.056 0.000 0.996 86 L HN 0.500 nan 8.230 nan 0.000 0.467 87 K N -0.434 119.924 120.400 -0.071 0.000 2.443 87 K HA 0.427 4.747 4.320 0.000 0.000 0.251 87 K C -0.888 175.701 176.600 -0.018 0.000 0.972 87 K CA -0.654 55.616 56.287 -0.028 0.000 0.833 87 K CB 2.298 34.798 32.500 0.001 0.000 1.317 87 K HN -0.108 nan 8.250 nan 0.000 0.441 88 Q N 0.857 120.656 119.800 -0.002 0.000 2.316 88 Q HA 0.038 4.378 4.340 0.000 0.000 0.215 88 Q C 0.872 176.890 176.000 0.030 0.000 1.020 88 Q CA -0.136 55.674 55.803 0.013 0.000 0.970 88 Q CB 0.836 29.579 28.738 0.009 0.000 1.187 88 Q HN 0.683 nan 8.270 nan 0.000 0.546 89 E N 0.834 121.057 120.200 0.038 0.000 2.130 89 E HA -0.260 4.090 4.350 0.000 0.000 0.196 89 E C 0.669 177.288 176.600 0.031 0.000 0.998 89 E CA 1.799 58.224 56.400 0.042 0.000 0.806 89 E CB 0.073 29.796 29.700 0.039 0.000 0.738 89 E HN 0.660 nan 8.360 nan 0.000 0.459 90 D N -1.546 118.868 120.400 0.023 0.000 2.336 90 D HA 0.054 4.694 4.640 0.000 0.000 0.229 90 D C 1.208 177.518 176.300 0.017 0.000 1.061 90 D CA 0.781 54.792 54.000 0.018 0.000 0.875 90 D CB 0.224 41.033 40.800 0.014 0.000 0.904 90 D HN 0.358 nan 8.370 nan 0.000 0.525 91 G N -0.059 108.752 108.800 0.019 0.000 2.225 91 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 91 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 91 G C 0.479 175.386 174.900 0.011 0.000 0.988 91 G CA 0.401 45.512 45.100 0.017 0.000 0.625 91 G HN 0.857 nan 8.290 nan 0.000 0.527 92 S N 0.483 116.187 115.700 0.008 0.000 2.603 92 S HA 0.697 5.167 4.470 0.000 0.000 0.268 92 S C 0.627 175.227 174.600 0.001 0.000 1.317 92 S CA -0.781 57.421 58.200 0.004 0.000 1.012 92 S CB 1.441 64.642 63.200 0.002 0.000 0.926 92 S HN 0.689 nan 8.310 nan 0.000 0.539 93 L N 1.659 122.881 121.223 -0.001 0.000 2.485 93 L HA 0.066 4.406 4.340 0.000 0.000 0.275 93 L C 1.343 178.211 176.870 -0.004 0.000 1.207 93 L CA -0.802 54.037 54.840 -0.000 0.000 0.855 93 L CB 0.018 42.078 42.059 0.002 0.000 1.114 93 L HN 0.928 nan 8.230 nan 0.000 0.485 94 C N 3.077 122.371 119.300 -0.009 0.000 2.446 94 C HA 0.048 4.508 4.460 0.000 0.000 0.277 94 C C 0.923 175.917 174.990 0.007 0.000 1.275 94 C CA 0.227 59.236 59.018 -0.014 0.000 1.727 94 C CB -0.726 26.987 27.740 -0.045 0.000 2.010 94 C HN 0.514 nan 8.230 nan 0.000 0.486 95 L N 0.281 121.525 121.223 0.036 0.000 2.439 95 L HA 0.284 4.625 4.340 0.000 0.000 0.270 95 L C 0.949 177.813 176.870 -0.010 0.000 0.972 95 L CA -0.352 54.510 54.840 0.038 0.000 0.836 95 L CB 1.780 43.929 42.059 0.150 0.000 1.255 95 L HN 0.063 nan 8.230 nan 0.000 0.404 96 V N -0.117 119.761 119.914 -0.060 0.000 2.568 96 V HA -0.264 3.856 4.120 0.000 0.000 0.253 96 V C 1.847 177.841 176.094 -0.166 0.000 1.072 96 V CA 1.914 64.163 62.300 -0.085 0.000 1.084 96 V CB -0.669 31.108 31.823 -0.077 0.000 0.676 96 V HN 1.063 nan 8.190 nan 0.000 0.469 97 Q N -0.101 119.518 119.800 -0.303 0.000 2.291 97 Q HA -0.039 4.301 4.340 0.000 0.000 0.205 97 Q C 0.106 175.603 176.000 -0.839 0.000 0.970 97 Q CA 1.143 56.572 55.803 -0.624 0.000 0.876 97 Q CB 0.029 28.240 28.738 -0.878 0.000 0.935 97 Q HN 0.720 nan 8.270 nan 0.000 0.455 98 F N 0.770 120.669 119.950 -0.084 0.000 2.550 98 F HA 0.346 4.873 4.527 0.000 0.000 0.348 98 F C -1.920 173.847 175.800 -0.056 0.000 1.219 98 F CA -2.459 55.496 58.000 -0.076 0.000 1.203 98 F CB 1.697 40.633 39.000 -0.106 0.000 1.436 98 F HN 0.029 nan 8.300 nan 0.000 0.541 99 P HA 0.036 nan 4.420 nan 0.000 0.236 99 P C 0.027 177.358 177.300 0.052 0.000 1.177 99 P CA 0.666 63.791 63.100 0.041 0.000 0.773 99 P CB 0.775 32.480 31.700 0.009 0.000 0.878 100 S N -2.063 113.684 115.700 0.080 0.000 2.625 100 S HA 0.441 4.911 4.470 0.000 0.000 0.271 100 S C 0.838 175.478 174.600 0.067 0.000 1.161 100 S CA -0.919 57.316 58.200 0.059 0.000 0.820 100 S CB 1.756 64.983 63.200 0.045 0.000 1.137 100 S HN -0.231 nan 8.310 nan 0.000 0.470 101 R N 0.766 121.291 120.500 0.041 0.000 2.081 101 R HA -0.045 4.295 4.340 0.000 0.000 0.235 101 R C 2.144 178.476 176.300 0.053 0.000 1.131 101 R CA 1.744 57.866 56.100 0.038 0.000 0.960 101 R CB -0.432 29.886 30.300 0.030 0.000 0.856 101 R HN 0.768 nan 8.270 nan 0.000 0.436 102 K N 0.889 121.316 120.400 0.045 0.000 2.063 102 K HA -0.162 4.158 4.320 0.000 0.000 0.208 102 K C 2.178 178.835 176.600 0.096 0.000 1.048 102 K CA 1.913 58.230 56.287 0.049 0.000 0.928 102 K CB -0.070 32.448 32.500 0.030 0.000 0.713 102 K HN 0.205 nan 8.250 nan 0.000 0.442 103 S N -0.305 115.471 115.700 0.127 0.000 2.382 103 S HA -0.121 4.349 4.470 0.000 0.000 0.228 103 S C 1.985 176.790 174.600 0.341 0.000 1.027 103 S CA 1.410 59.735 58.200 0.210 0.000 0.991 103 S CB -0.552 62.772 63.200 0.205 0.000 0.823 103 S HN 0.125 nan 8.310 nan 0.000 0.469 104 V N 2.053 122.110 119.914 0.239 0.000 2.379 104 V HA -0.081 4.039 4.120 0.000 0.000 0.245 104 V C 2.669 178.839 176.094 0.127 0.000 1.044 104 V CA 2.029 64.379 62.300 0.084 0.000 1.036 104 V CB -0.779 30.971 31.823 -0.121 0.000 0.664 104 V HN 0.483 nan 8.190 nan 0.000 0.453 105 M N -0.649 119.017 119.600 0.109 0.000 2.117 105 M HA -0.171 4.310 4.480 0.000 0.000 0.262 105 M C 2.206 178.570 176.300 0.107 0.000 1.065 105 M CA 1.962 57.322 55.300 0.101 0.000 1.114 105 M CB -0.497 32.159 32.600 0.093 0.000 1.361 105 M HN 0.262 nan 8.290 nan 0.000 0.408 106 L N -1.464 119.836 121.223 0.128 0.000 2.046 106 L HA -0.227 4.113 4.340 0.000 0.000 0.208 106 L C 2.581 179.531 176.870 0.133 0.000 1.077 106 L CA 1.301 56.208 54.840 0.110 0.000 0.747 106 L CB -0.819 41.304 42.059 0.107 0.000 0.896 106 L HN 0.232 nan 8.230 nan 0.000 0.432 107 Y N 0.819 121.194 120.300 0.124 0.000 2.114 107 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 107 Y C 2.532 178.479 175.900 0.077 0.000 1.143 107 Y CA 1.505 59.695 58.100 0.150 0.000 1.135 107 Y CB -0.384 38.283 38.460 0.345 0.000 0.980 107 Y HN 0.099 nan 8.280 nan 0.000 0.499 108 A N 0.574 123.437 122.820 0.071 0.000 1.908 108 A HA -0.186 4.134 4.320 0.000 0.000 0.218 108 A C 2.419 179.942 177.584 -0.101 0.000 1.181 108 A CA 2.174 54.183 52.037 -0.046 0.000 0.627 108 A CB -1.597 17.415 19.000 0.019 0.000 0.818 108 A HN 0.652 nan 8.150 nan 0.000 0.445 109 A N -0.536 122.257 122.820 -0.045 0.000 1.933 109 A HA -0.189 4.131 4.320 0.000 0.000 0.218 109 A C 2.016 179.552 177.584 -0.080 0.000 1.175 109 A CA 1.867 53.879 52.037 -0.041 0.000 0.628 109 A CB -0.507 18.490 19.000 -0.004 0.000 0.814 109 A HN 0.698 nan 8.150 nan 0.000 0.444 110 E N -1.020 119.107 120.200 -0.122 0.000 2.072 110 E HA -0.169 4.181 4.350 0.000 0.000 0.191 110 E C 1.888 178.371 176.600 -0.194 0.000 0.985 110 E CA 1.405 57.718 56.400 -0.145 0.000 0.801 110 E CB -0.110 29.495 29.700 -0.159 0.000 0.750 110 E HN 0.487 nan 8.360 nan 0.000 0.452 111 M N 0.099 119.514 119.600 -0.308 0.000 2.334 111 M HA 0.017 4.497 4.480 0.000 0.000 0.266 111 M C 2.275 178.490 176.300 -0.142 0.000 1.082 111 M CA 0.763 55.905 55.300 -0.263 0.000 1.141 111 M CB -0.510 31.845 32.600 -0.407 0.000 1.380 111 M HN 0.210 nan 8.290 nan 0.000 0.440 112 I N 0.840 121.339 120.570 -0.117 0.000 2.208 112 I HA -0.244 3.926 4.170 0.000 0.000 0.245 112 I C -0.596 175.489 176.117 -0.054 0.000 1.097 112 I CA 1.642 62.900 61.300 -0.071 0.000 1.363 112 I CB -1.651 36.316 38.000 -0.056 0.000 1.051 112 I HN 0.163 nan 8.210 nan 0.000 0.413 113 P HA -0.130 nan 4.420 nan 0.000 0.226 113 P C 0.919 178.198 177.300 -0.036 0.000 1.153 113 P CA 1.250 64.327 63.100 -0.038 0.000 0.777 113 P CB -0.033 31.647 31.700 -0.035 0.000 0.794 114 K N -0.958 119.414 120.400 -0.045 0.000 2.444 114 K HA 0.114 4.434 4.320 0.000 0.000 0.193 114 K C 0.413 176.996 176.600 -0.028 0.000 1.024 114 K CA -0.112 56.154 56.287 -0.036 0.000 1.077 114 K CB -0.195 32.280 32.500 -0.043 0.000 0.833 114 K HN 0.193 nan 8.250 nan 0.000 0.517 115 L N 2.018 123.223 121.223 -0.030 0.000 2.499 115 L HA -0.021 4.319 4.340 0.000 0.000 0.273 115 L C 1.687 178.548 176.870 -0.016 0.000 1.195 115 L CA -0.009 54.819 54.840 -0.021 0.000 0.882 115 L CB 0.427 42.472 42.059 -0.023 0.000 1.133 115 L HN 0.092 nan 8.230 nan 0.000 0.483 116 K N 1.375 121.769 120.400 -0.011 0.000 2.113 116 K HA -0.217 4.104 4.320 0.000 0.000 0.208 116 K C 1.832 178.427 176.600 -0.010 0.000 1.047 116 K CA 1.986 58.267 56.287 -0.008 0.000 0.928 116 K CB -0.001 32.496 32.500 -0.005 0.000 0.716 116 K HN 0.879 nan 8.250 nan 0.000 0.446 117 T N -1.563 112.984 114.554 -0.011 0.000 3.098 117 T HA -0.039 4.311 4.350 0.000 0.000 0.266 117 T C 0.860 175.551 174.700 -0.014 0.000 1.145 117 T CA 0.350 62.443 62.100 -0.012 0.000 1.092 117 T CB -0.069 68.790 68.868 -0.014 0.000 0.908 117 T HN 0.143 nan 8.240 nan 0.000 0.526 118 R N 0.000 120.491 120.500 -0.015 0.000 2.786 118 R HA 0.000 4.340 4.340 0.000 0.000 0.208 118 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 118 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535