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 2ga6_1_R DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTX TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCcLYcR CHIDHPNXXX FcDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VCGMWKGYGC S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.606 177.584 0.036 0.000 1.274 9 A CA 0.000 52.063 52.037 0.044 0.000 0.836 9 A CB 0.000 19.029 19.000 0.049 0.000 0.831 10 N N 1.334 120.052 118.700 0.030 0.000 2.084 10 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 10 N C 1.748 177.255 175.510 -0.006 0.000 1.030 10 N CA 1.847 54.904 53.050 0.012 0.000 0.849 10 N CB -0.341 38.149 38.487 0.006 0.000 1.012 10 N HN 0.469 nan 8.380 nan 0.000 0.423 11 S N 0.071 115.777 115.700 0.010 0.000 2.419 11 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 11 S C 1.963 176.579 174.600 0.026 0.000 1.016 11 S CA 1.096 59.308 58.200 0.019 0.000 0.974 11 S CB -0.250 62.970 63.200 0.034 0.000 0.786 11 S HN 0.419 nan 8.310 nan 0.000 0.492 12 T N 1.945 116.511 114.554 0.019 0.000 2.737 12 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 12 T C 1.978 176.676 174.700 -0.003 0.000 1.038 12 T CA 1.239 63.352 62.100 0.022 0.000 1.144 12 T CB -0.341 68.535 68.868 0.013 0.000 0.866 12 T HN 0.206 nan 8.240 nan 0.000 0.434 13 V N 1.750 121.614 119.914 -0.083 0.000 2.237 13 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 13 V C 2.539 178.597 176.094 -0.060 0.000 1.046 13 V CA 1.538 63.719 62.300 -0.199 0.000 1.007 13 V CB -0.868 30.781 31.823 -0.291 0.000 0.638 13 V HN 0.403 nan 8.190 nan 0.000 0.445 14 L N 0.286 121.463 121.223 -0.077 0.000 2.081 14 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 14 L C 2.742 179.563 176.870 -0.082 0.000 1.080 14 L CA 1.886 56.659 54.840 -0.112 0.000 0.754 14 L CB -0.651 41.340 42.059 -0.114 0.000 0.893 14 L HN 0.424 nan 8.230 nan 0.000 0.433 15 S N -0.281 115.424 115.700 0.009 0.000 2.355 15 S HA -0.222 4.248 4.470 -0.000 0.000 0.222 15 S C 1.974 176.666 174.600 0.154 0.000 1.031 15 S CA 1.185 59.441 58.200 0.093 0.000 0.993 15 S CB -0.351 62.958 63.200 0.181 0.000 0.859 15 S HN 0.424 nan 8.310 nan 0.000 0.453 16 F N 2.142 122.097 119.950 0.009 0.000 2.091 16 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 16 F C 2.395 178.202 175.800 0.011 0.000 1.103 16 F CA 1.665 59.679 58.000 0.023 0.000 1.228 16 F CB -1.093 37.873 39.000 -0.056 0.000 0.984 16 F HN 0.348 nan 8.300 nan 0.000 0.477 17 C N 0.753 119.895 119.300 -0.263 0.000 2.446 17 C HA 0.020 4.480 4.460 -0.000 0.000 0.277 17 C C 3.153 177.949 174.990 -0.323 0.000 1.275 17 C CA 0.841 59.638 59.018 -0.368 0.000 1.727 17 C CB -1.870 25.745 27.740 -0.208 0.000 2.010 17 C HN 0.673 nan 8.230 nan 0.000 0.486 18 A N 0.814 123.435 122.820 -0.332 0.000 1.884 18 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 18 A C 1.733 179.011 177.584 -0.510 0.000 1.197 18 A CA 1.937 53.687 52.037 -0.478 0.000 0.637 18 A CB -1.026 17.549 19.000 -0.710 0.000 0.827 18 A HN 0.620 nan 8.150 nan 0.000 0.450 19 F N 0.177 120.064 119.950 -0.104 0.000 2.811 19 F HA 0.388 4.915 4.527 -0.000 0.000 0.301 19 F C 1.504 177.227 175.800 -0.129 0.000 1.151 19 F CA -0.125 57.822 58.000 -0.088 0.000 1.412 19 F CB -0.241 38.727 39.000 -0.054 0.000 1.113 19 F HN 0.237 nan 8.300 nan 0.000 0.579 20 A N 0.489 123.238 122.820 -0.119 0.000 2.386 20 A HA 0.302 4.622 4.320 -0.000 0.000 0.248 20 A C 1.551 179.093 177.584 -0.071 0.000 1.082 20 A CA 0.092 52.026 52.037 -0.171 0.000 0.789 20 A CB 0.387 19.169 19.000 -0.363 0.000 1.025 20 A HN 0.244 nan 8.150 nan 0.000 0.490 21 V N -1.508 118.381 119.914 -0.041 0.000 2.667 21 V HA 0.047 4.167 4.120 -0.000 0.000 0.252 21 V C 0.485 176.572 176.094 -0.012 0.000 1.065 21 V CA 2.007 64.300 62.300 -0.012 0.000 1.083 21 V CB -0.483 31.340 31.823 -0.000 0.000 0.692 21 V HN 0.778 nan 8.190 nan 0.000 0.468 22 D N -0.217 120.169 120.400 -0.023 0.000 2.346 22 D HA 0.349 4.988 4.640 -0.000 0.000 0.255 22 D C -2.158 174.134 176.300 -0.015 0.000 1.276 22 D CA -1.837 52.166 54.000 0.005 0.000 0.941 22 D CB 2.004 42.815 40.800 0.018 0.000 1.199 22 D HN 0.044 nan 8.370 nan 0.000 0.537 23 P HA -0.161 nan 4.420 nan 0.000 0.213 23 P C 1.304 178.583 177.300 -0.034 0.000 1.170 23 P CA 2.104 65.158 63.100 -0.077 0.000 0.902 23 P CB 0.277 31.930 31.700 -0.077 0.000 0.789 24 A N -0.207 122.624 122.820 0.018 0.000 1.903 24 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 24 A C 2.292 179.934 177.584 0.098 0.000 1.191 24 A CA 2.434 54.502 52.037 0.051 0.000 0.638 24 A CB -1.403 17.663 19.000 0.110 0.000 0.823 24 A HN 0.170 nan 8.150 nan 0.000 0.451 25 K N -0.682 119.763 120.400 0.076 0.000 2.148 25 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 25 K C 2.114 178.779 176.600 0.108 0.000 1.050 25 K CA 1.008 57.342 56.287 0.077 0.000 0.942 25 K CB -0.280 32.254 32.500 0.056 0.000 0.724 25 K HN 0.402 nan 8.250 nan 0.000 0.446 26 A N 0.276 123.147 122.820 0.086 0.000 1.898 26 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 26 A C 2.003 179.805 177.584 0.363 0.000 1.181 26 A CA 1.170 53.297 52.037 0.149 0.000 0.620 26 A CB -0.778 18.070 19.000 -0.253 0.000 0.819 26 A HN 0.511 nan 8.150 nan 0.000 0.442 27 Y N 0.830 121.203 120.300 0.120 0.000 2.163 27 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 27 Y C 2.379 178.394 175.900 0.191 0.000 1.136 27 Y CA 2.138 60.338 58.100 0.167 0.000 1.147 27 Y CB -0.408 38.070 38.460 0.030 0.000 0.987 27 Y HN 0.373 nan 8.280 nan 0.000 0.509 28 K N 0.024 120.486 120.400 0.104 0.000 2.044 28 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 28 K C 1.679 178.268 176.600 -0.019 0.000 1.049 28 K CA 2.275 58.556 56.287 -0.010 0.000 0.927 28 K CB -0.375 32.148 32.500 0.038 0.000 0.713 28 K HN 0.292 nan 8.250 nan 0.000 0.443 29 D N -0.334 120.110 120.400 0.073 0.000 2.117 29 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 29 D C 1.804 178.133 176.300 0.048 0.000 0.987 29 D CA 1.094 55.136 54.000 0.071 0.000 0.829 29 D CB -0.518 40.365 40.800 0.139 0.000 0.961 29 D HN 0.330 nan 8.370 nan 0.000 0.460 30 Y N 1.752 122.045 120.300 -0.012 0.000 2.114 30 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 30 Y C 2.202 177.998 175.900 -0.172 0.000 1.165 30 Y CA 1.411 59.458 58.100 -0.088 0.000 1.148 30 Y CB -0.545 37.908 38.460 -0.012 0.000 0.972 30 Y HN -0.077 nan 8.280 nan 0.000 0.504 31 L N -0.398 120.602 121.223 -0.371 0.000 2.056 31 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 31 L C 2.818 179.504 176.870 -0.307 0.000 1.078 31 L CA 1.104 55.673 54.840 -0.451 0.000 0.749 31 L CB -1.086 40.727 42.059 -0.412 0.000 0.901 31 L HN 0.358 nan 8.230 nan 0.000 0.433 32 A N -0.544 122.155 122.820 -0.201 0.000 1.948 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 32 A C 2.240 179.735 177.584 -0.147 0.000 1.177 32 A CA 2.083 54.038 52.037 -0.137 0.000 0.636 32 A CB -0.527 18.425 19.000 -0.081 0.000 0.815 32 A HN 0.414 nan 8.150 nan 0.000 0.449 33 S N -1.319 114.270 115.700 -0.185 0.000 2.701 33 S HA 0.371 4.841 4.470 -0.000 0.000 0.220 33 S C 1.324 175.787 174.600 -0.229 0.000 0.954 33 S CA 0.751 58.846 58.200 -0.176 0.000 0.936 33 S CB -0.202 62.904 63.200 -0.158 0.000 0.777 33 S HN 1.626 nan 8.310 nan 0.000 0.518 34 G N 1.312 109.953 108.800 -0.266 0.000 2.157 34 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 34 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 34 G C 0.390 175.064 174.900 -0.377 0.000 0.979 34 G CA -0.336 44.610 45.100 -0.256 0.000 0.650 34 G HN 0.840 nan 8.290 nan 0.000 0.529 35 G N -0.406 107.967 108.800 -0.712 0.000 2.474 35 G HA2 0.359 4.319 3.960 -0.000 0.000 0.233 35 G HA3 0.359 4.319 3.960 -0.000 0.000 0.233 35 G C 0.298 174.859 174.900 -0.564 0.000 1.278 35 G CA 0.616 44.998 45.100 -1.197 0.000 0.861 35 G HN 0.655 nan 8.290 nan 0.000 0.567 36 Q N 2.024 121.734 119.800 -0.150 0.000 2.297 36 Q HA 0.140 4.480 4.340 -0.000 0.000 0.267 36 Q C -2.001 174.119 176.000 0.199 0.000 1.006 36 Q CA -1.374 54.457 55.803 0.047 0.000 0.896 36 Q CB 0.698 29.499 28.738 0.105 0.000 1.186 36 Q HN 0.227 nan 8.270 nan 0.000 0.392 37 P HA -0.025 nan 4.420 nan 0.000 0.268 37 P C -0.538 176.899 177.300 0.229 0.000 1.208 37 P CA 0.273 63.498 63.100 0.209 0.000 0.777 37 P CB 0.441 32.207 31.700 0.110 0.000 0.875 38 I N 1.327 122.059 120.570 0.270 0.000 2.533 38 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 38 I C 1.355 177.494 176.117 0.037 0.000 1.109 38 I CA 0.484 61.845 61.300 0.102 0.000 1.412 38 I CB 0.271 38.242 38.000 -0.049 0.000 1.396 38 I HN 0.435 nan 8.210 nan 0.000 0.543 39 T N 2.494 117.065 114.554 0.029 0.000 2.870 39 T HA 0.377 4.727 4.350 -0.000 0.000 0.277 39 T C 0.296 175.003 174.700 0.011 0.000 1.000 39 T CA -0.649 61.464 62.100 0.021 0.000 0.982 39 T CB 1.594 70.486 68.868 0.040 0.000 1.249 39 T HN 0.684 nan 8.240 nan 0.000 0.589 40 N N -0.442 118.278 118.700 0.032 0.000 2.862 40 N HA -0.124 4.616 4.740 -0.000 0.000 0.246 40 N C -0.896 174.640 175.510 0.043 0.000 1.101 40 N CA 0.326 53.399 53.050 0.039 0.000 0.679 40 N CB -1.990 36.511 38.487 0.024 0.000 0.986 40 N HN 0.730 nan 8.380 nan 0.000 0.557 41 C N 0.812 120.158 119.300 0.077 0.000 2.350 41 C HA 0.527 4.987 4.460 -0.000 0.000 0.348 41 C C 1.545 176.679 174.990 0.240 0.000 1.260 41 C CA -1.146 57.938 59.018 0.111 0.000 1.966 41 C CB 0.857 28.600 27.740 0.006 0.000 2.380 41 C HN 0.278 nan 8.230 nan 0.000 0.535 42 V N 1.725 121.756 119.914 0.194 0.000 2.585 42 V HA 0.284 4.404 4.120 -0.000 0.000 0.296 42 V C -0.061 176.161 176.094 0.213 0.000 1.035 42 V CA 0.032 62.430 62.300 0.163 0.000 1.084 42 V CB 0.183 32.075 31.823 0.115 0.000 0.953 42 V HN 0.904 nan 8.190 nan 0.000 0.483 43 K N 5.632 126.059 120.400 0.045 0.000 2.265 43 K HA 0.513 4.833 4.320 -0.000 0.000 0.267 43 K C -0.355 176.152 176.600 -0.156 0.000 0.994 43 K CA -0.867 55.279 56.287 -0.236 0.000 0.860 43 K CB 1.090 33.382 32.500 -0.347 0.000 1.099 43 K HN 0.775 nan 8.250 nan 0.000 0.448 44 M N 4.212 123.718 119.600 -0.156 0.000 2.228 44 M HA 0.108 4.588 4.480 -0.000 0.000 0.351 44 M C -0.254 175.964 176.300 -0.137 0.000 1.233 44 M CA -0.715 54.528 55.300 -0.096 0.000 1.129 44 M CB 0.043 32.596 32.600 -0.078 0.000 1.604 44 M HN 0.444 nan 8.290 nan 0.000 0.457 45 L N 5.966 127.128 121.223 -0.102 0.000 2.282 45 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 45 L C -0.202 176.609 176.870 -0.100 0.000 1.075 45 L CA -0.066 54.717 54.840 -0.094 0.000 0.839 45 L CB -0.195 41.825 42.059 -0.066 0.000 1.219 45 L HN 0.967 nan 8.230 nan 0.000 0.434 46 C N 0.620 119.857 119.300 -0.105 0.000 3.157 46 C HA 0.849 5.309 4.460 -0.000 0.000 0.368 46 C C 0.801 175.746 174.990 -0.076 0.000 1.623 46 C CA -0.473 58.484 59.018 -0.101 0.000 1.530 46 C CB 1.197 28.866 27.740 -0.119 0.000 2.152 46 C HN 0.710 nan 8.230 nan 0.000 0.456 50 G N 1.130 109.921 108.800 -0.014 0.000 2.535 50 G HA2 0.459 4.419 3.960 -0.000 0.000 0.303 50 G HA3 0.459 4.419 3.960 -0.000 0.000 0.303 50 G C 1.220 176.119 174.900 -0.001 0.000 1.237 50 G CA 0.157 45.250 45.100 -0.012 0.000 0.986 50 G HN 0.509 nan 8.290 nan 0.000 0.494 51 T N -3.482 111.072 114.554 -0.000 0.000 2.929 51 T HA 0.173 4.523 4.350 -0.000 0.000 0.271 51 T C 1.941 176.649 174.700 0.014 0.000 1.085 51 T CA 1.446 63.548 62.100 0.005 0.000 1.125 51 T CB -0.362 68.506 68.868 0.000 0.000 0.874 51 T HN 2.222 nan 8.240 nan 0.000 0.494 52 G N 0.613 109.425 108.800 0.019 0.000 2.157 52 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 52 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 52 G C -0.116 174.803 174.900 0.033 0.000 0.979 52 G CA 0.138 45.261 45.100 0.039 0.000 0.650 52 G HN 0.722 nan 8.290 nan 0.000 0.529 53 Q N -0.309 119.491 119.800 -0.001 0.000 2.421 53 Q HA 0.580 4.920 4.340 -0.000 0.000 0.255 53 Q C 1.826 177.762 176.000 -0.107 0.000 1.013 53 Q CA 0.112 55.880 55.803 -0.057 0.000 0.895 53 Q CB 0.938 29.642 28.738 -0.058 0.000 1.271 53 Q HN 0.552 nan 8.270 nan 0.000 0.460 54 A N 3.507 126.135 122.820 -0.321 0.000 1.834 54 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 54 A C 0.794 178.244 177.584 -0.223 0.000 1.203 54 A CA 1.256 52.935 52.037 -0.597 0.000 0.621 54 A CB -0.130 17.977 19.000 -1.488 0.000 0.841 54 A HN 0.688 nan 8.150 nan 0.000 0.446 55 I N 0.029 120.476 120.570 -0.205 0.000 2.436 55 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 55 I C -0.290 175.818 176.117 -0.015 0.000 1.010 55 I CA -0.277 60.991 61.300 -0.053 0.000 1.098 55 I CB 2.216 40.177 38.000 -0.065 0.000 1.266 55 I HN 0.415 nan 8.210 nan 0.000 0.434 56 T N 1.056 115.646 114.554 0.061 0.000 2.841 56 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 56 T C 0.498 175.295 174.700 0.162 0.000 1.166 56 T CA -0.670 61.480 62.100 0.082 0.000 1.007 56 T CB 1.783 70.697 68.868 0.076 0.000 1.253 56 T HN 0.358 nan 8.240 nan 0.000 0.511 57 V N -1.185 118.813 119.914 0.141 0.000 3.510 57 V HA 0.386 4.506 4.120 -0.000 0.000 0.270 57 V C 0.545 176.842 176.094 0.338 0.000 1.201 57 V CA 0.934 63.343 62.300 0.182 0.000 1.166 57 V CB -1.916 29.964 31.823 0.095 0.000 0.825 57 V HN 1.368 nan 8.190 nan 0.000 0.484 58 T N -4.024 110.717 114.554 0.312 0.000 2.957 58 T HA 0.482 4.832 4.350 -0.000 0.000 0.336 58 T C -3.464 171.125 174.700 -0.185 0.000 1.462 58 T CA -1.494 60.598 62.100 -0.013 0.000 1.073 58 T CB 1.498 70.336 68.868 -0.050 0.000 1.319 58 T HN 0.002 nan 8.240 nan 0.000 0.485 59 P HA 0.156 nan 4.420 nan 0.000 0.259 59 P C 0.070 177.297 177.300 -0.122 0.000 1.163 59 P CA 0.450 63.361 63.100 -0.316 0.000 0.760 59 P CB 0.232 31.711 31.700 -0.369 0.000 0.762 60 E N 1.605 121.783 120.200 -0.036 0.000 2.876 60 E HA 0.197 4.547 4.350 -0.000 0.000 0.208 60 E C 0.402 177.003 176.600 0.001 0.000 0.981 60 E CA -0.405 55.987 56.400 -0.014 0.000 1.174 60 E CB 0.538 30.243 29.700 0.008 0.000 1.047 60 E HN 0.406 nan 8.360 nan 0.000 0.477 61 A N 2.164 124.980 122.820 -0.006 0.000 2.492 61 A HA 0.233 4.553 4.320 -0.000 0.000 0.236 61 A C 0.540 178.124 177.584 0.000 0.000 1.078 61 A CA 0.046 52.085 52.037 0.004 0.000 0.773 61 A CB -0.011 18.976 19.000 -0.023 0.000 1.023 61 A HN 0.311 nan 8.150 nan 0.000 0.504 62 N N -0.149 118.560 118.700 0.014 0.000 2.469 62 N HA 0.388 5.128 4.740 -0.000 0.000 0.286 62 N C 0.363 175.880 175.510 0.011 0.000 1.275 62 N CA -0.901 52.157 53.050 0.013 0.000 0.790 62 N CB 0.287 38.791 38.487 0.027 0.000 1.446 62 N HN 0.302 nan 8.380 nan 0.000 0.501 63 M N -0.377 119.229 119.600 0.009 0.000 2.507 63 M HA -0.128 4.352 4.480 -0.000 0.000 0.258 63 M C -0.369 175.940 176.300 0.014 0.000 1.081 63 M CA 1.347 56.651 55.300 0.007 0.000 1.039 63 M CB -1.109 31.496 32.600 0.008 0.000 1.386 63 M HN 0.588 nan 8.290 nan 0.000 0.459 64 D N -0.399 120.018 120.400 0.027 0.000 2.479 64 D HA 0.211 4.851 4.640 -0.000 0.000 0.218 64 D C 0.383 176.704 176.300 0.035 0.000 1.177 64 D CA 0.139 54.161 54.000 0.036 0.000 0.830 64 D CB 0.672 41.506 40.800 0.057 0.000 1.014 64 D HN 0.427 nan 8.370 nan 0.000 0.503 65 Q N -0.095 119.719 119.800 0.023 0.000 2.892 65 Q HA 0.509 4.848 4.340 -0.000 0.000 0.307 65 Q C -0.546 175.449 176.000 -0.009 0.000 1.039 65 Q CA -0.913 54.900 55.803 0.018 0.000 0.792 65 Q CB 2.210 30.977 28.738 0.049 0.000 1.504 65 Q HN -0.171 nan 8.270 nan 0.000 0.487 66 E N 0.303 120.499 120.200 -0.006 0.000 2.340 66 E HA 0.477 4.827 4.350 -0.000 0.000 0.273 66 E C -1.358 175.191 176.600 -0.084 0.000 0.891 66 E CA -0.578 55.757 56.400 -0.109 0.000 0.757 66 E CB 2.377 31.971 29.700 -0.176 0.000 1.231 66 E HN 0.370 nan 8.360 nan 0.000 0.439 67 S N 1.532 117.115 115.700 -0.194 0.000 2.437 67 S HA 0.645 5.115 4.470 -0.000 0.000 0.305 67 S C -0.829 173.674 174.600 -0.163 0.000 1.109 67 S CA -0.531 57.638 58.200 -0.051 0.000 1.099 67 S CB 0.218 63.392 63.200 -0.042 0.000 1.004 67 S HN 0.257 nan 8.310 nan 0.000 0.475 68 F N 0.638 120.647 119.950 0.098 0.000 2.579 68 F HA 0.607 5.134 4.527 -0.000 0.000 0.324 68 F C 1.009 176.897 175.800 0.147 0.000 1.058 68 F CA -0.941 57.115 58.000 0.093 0.000 0.944 68 F CB 1.095 40.120 39.000 0.043 0.000 1.245 68 F HN 0.605 nan 8.300 nan 0.000 0.477 69 G N 0.624 109.613 108.800 0.316 0.000 2.354 69 G HA2 0.376 4.336 3.960 -0.000 0.000 0.266 69 G HA3 0.376 4.336 3.960 -0.000 0.000 0.266 69 G C 0.913 175.847 174.900 0.056 0.000 1.242 69 G CA 0.010 45.198 45.100 0.145 0.000 0.923 69 G HN 0.972 nan 8.290 nan 0.000 0.476 70 G N 2.937 111.707 108.800 -0.049 0.000 2.681 70 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 70 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 70 G C 2.100 176.971 174.900 -0.048 0.000 1.210 70 G CA 1.884 46.959 45.100 -0.041 0.000 0.783 70 G HN 1.111 nan 8.290 nan 0.000 0.609 71 A N 0.300 123.077 122.820 -0.072 0.000 1.927 71 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 71 A C 2.686 180.222 177.584 -0.080 0.000 1.185 71 A CA 2.619 54.609 52.037 -0.078 0.000 0.639 71 A CB -0.882 18.080 19.000 -0.063 0.000 0.820 71 A HN 0.416 nan 8.150 nan 0.000 0.451 72 S N -1.320 114.354 115.700 -0.044 0.000 2.420 72 S HA -0.212 4.258 4.470 -0.000 0.000 0.237 72 S C 1.507 176.048 174.600 -0.097 0.000 1.023 72 S CA 1.522 59.696 58.200 -0.044 0.000 0.991 72 S CB -0.611 62.607 63.200 0.030 0.000 0.792 72 S HN 0.773 nan 8.310 nan 0.000 0.488 73 C N -0.046 119.192 119.300 -0.103 0.000 3.070 73 C HA 0.391 4.851 4.460 -0.000 0.000 0.280 73 C C 1.320 176.221 174.990 -0.148 0.000 1.264 73 C CA -1.640 57.291 59.018 -0.146 0.000 1.690 73 C CB -1.534 26.127 27.740 -0.132 0.000 2.049 73 C HN 0.683 nan 8.230 nan 0.000 0.636 74 c N 2.741 121.257 118.600 -0.140 0.000 2.442 74 c HA 0.412 4.982 4.570 -0.000 0.000 0.362 74 c C 1.903 175.845 174.090 -0.246 0.000 1.242 74 c CA -0.426 55.813 56.329 -0.150 0.000 1.741 74 c CB -1.468 40.960 42.510 -0.136 0.000 2.378 74 c HN 0.640 nan 8.230 nan 0.000 0.549 75 L N 6.233 127.236 121.223 -0.366 0.000 2.013 75 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 75 L C 1.885 178.427 176.870 -0.546 0.000 1.073 75 L CA 2.281 56.789 54.840 -0.553 0.000 0.753 75 L CB -0.995 40.606 42.059 -0.764 0.000 0.890 75 L HN 0.848 nan 8.230 nan 0.000 0.432 76 Y N -1.572 118.621 120.300 -0.178 0.000 2.181 76 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 76 Y C 2.776 178.579 175.900 -0.161 0.000 1.146 76 Y CA 1.405 59.436 58.100 -0.116 0.000 1.164 76 Y CB -1.389 37.109 38.460 0.063 0.000 0.982 76 Y HN 0.265 nan 8.280 nan 0.000 0.515 77 c N -0.065 118.474 118.600 -0.101 0.000 2.413 77 c HA -0.172 4.398 4.570 -0.000 0.000 0.277 77 c C 2.782 176.685 174.090 -0.312 0.000 1.265 77 c CA 0.897 57.119 56.329 -0.178 0.000 1.752 77 c CB -0.806 41.588 42.510 -0.195 0.000 1.998 77 c HN 0.459 nan 8.230 nan 0.000 0.489 78 R N -0.378 119.919 120.500 -0.339 0.000 2.093 78 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 78 R C 1.946 177.938 176.300 -0.515 0.000 1.101 78 R CA 1.162 57.014 56.100 -0.414 0.000 0.979 78 R CB -0.936 29.174 30.300 -0.317 0.000 0.877 78 R HN 0.510 nan 8.270 nan 0.000 0.441 79 C N -0.429 118.641 119.300 -0.383 0.000 2.514 79 C HA 0.101 4.561 4.460 -0.000 0.000 0.271 79 C C 0.084 174.987 174.990 -0.144 0.000 1.399 79 C CA -0.276 58.581 59.018 -0.268 0.000 1.765 79 C CB -1.048 26.537 27.740 -0.258 0.000 1.893 79 C HN 0.536 nan 8.230 nan 0.000 0.531 80 H N 0.427 119.446 119.070 -0.085 0.000 3.012 80 H HA -0.128 4.428 4.556 -0.000 0.000 0.346 80 H C -0.323 174.963 175.328 -0.070 0.000 1.292 80 H CA 1.377 57.391 56.048 -0.056 0.000 1.211 80 H CB -1.968 27.759 29.762 -0.059 0.000 1.537 80 H HN 0.692 nan 8.280 nan 0.000 0.446 81 I N -2.642 117.943 120.570 0.026 0.000 3.102 81 I HA 0.507 4.677 4.170 -0.000 0.000 0.310 81 I C -0.100 175.910 176.117 -0.178 0.000 1.246 81 I CA -1.282 59.993 61.300 -0.041 0.000 0.979 81 I CB 1.986 39.968 38.000 -0.030 0.000 1.267 81 I HN -0.234 nan 8.210 nan 0.000 0.451 82 D N 1.175 121.384 120.400 -0.317 0.000 2.354 82 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 82 D C -0.791 175.034 176.300 -0.792 0.000 1.250 82 D CA 0.722 54.313 54.000 -0.682 0.000 0.911 82 D CB 0.216 40.796 40.800 -0.367 0.000 1.163 82 D HN 0.614 nan 8.370 nan 0.000 0.456 83 H N -1.205 117.618 119.070 -0.412 0.000 2.622 83 H HA 0.320 4.876 4.556 0.000 0.000 0.363 83 H C -1.527 173.502 175.328 -0.498 0.000 1.151 83 H CA -1.435 54.219 56.048 -0.657 0.000 1.184 83 H CB 1.285 30.710 29.762 -0.562 0.000 1.643 83 H HN 0.214 nan 8.280 nan 0.000 0.531 84 P HA -0.096 nan 4.420 nan 0.000 0.216 84 P C -0.260 176.953 177.300 -0.144 0.000 1.156 84 P CA 0.358 63.290 63.100 -0.280 0.000 0.855 84 P CB 0.289 31.822 31.700 -0.280 0.000 0.786 90 c N 1.992 120.334 118.600 -0.430 0.000 2.550 90 c HA 0.263 4.833 4.570 -0.000 0.000 0.406 90 c C 1.050 175.092 174.090 -0.081 0.000 1.366 90 c CA 0.314 56.457 56.329 -0.310 0.000 1.712 90 c CB -0.068 42.151 42.510 -0.485 0.000 2.613 90 c HN 0.775 nan 8.230 nan 0.000 0.608 91 D N 2.511 122.894 120.400 -0.029 0.000 2.395 91 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 91 D C 1.010 177.305 176.300 -0.009 0.000 1.146 91 D CA 0.002 54.003 54.000 0.002 0.000 0.830 91 D CB -0.368 40.440 40.800 0.014 0.000 0.958 91 D HN 0.767 nan 8.370 nan 0.000 0.501 92 L N -0.793 120.412 121.223 -0.030 0.000 2.500 92 L HA 0.170 4.510 4.340 -0.000 0.000 0.219 92 L C 1.284 178.111 176.870 -0.073 0.000 1.057 92 L CA -0.383 54.437 54.840 -0.033 0.000 0.854 92 L CB 0.020 42.069 42.059 -0.017 0.000 1.078 92 L HN -0.140 nan 8.230 nan 0.000 0.480 93 K N 1.230 121.589 120.400 -0.069 0.000 2.511 93 K HA 0.060 4.380 4.320 -0.000 0.000 0.280 93 K C 1.089 177.641 176.600 -0.079 0.000 1.008 93 K CA 1.045 57.294 56.287 -0.064 0.000 1.050 93 K CB 0.230 32.724 32.500 -0.010 0.000 0.889 93 K HN 0.283 nan 8.250 nan 0.000 0.484 94 G N 2.805 111.526 108.800 -0.132 0.000 2.184 94 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 94 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 94 G C -0.102 174.630 174.900 -0.281 0.000 0.975 94 G CA 0.535 45.538 45.100 -0.163 0.000 0.642 94 G HN 0.559 nan 8.290 nan 0.000 0.536 95 K N -1.047 119.157 120.400 -0.327 0.000 2.312 95 K HA 0.722 5.042 4.320 -0.000 0.000 0.236 95 K C -0.981 175.261 176.600 -0.597 0.000 1.079 95 K CA -0.788 55.295 56.287 -0.339 0.000 0.900 95 K CB 1.071 33.508 32.500 -0.104 0.000 1.297 95 K HN 0.134 nan 8.250 nan 0.000 0.498 96 Y N -0.278 120.049 120.300 0.046 0.000 2.361 96 Y HA 0.289 4.839 4.550 -0.000 0.000 0.337 96 Y C -0.174 175.782 175.900 0.093 0.000 0.965 96 Y CA -1.063 57.078 58.100 0.068 0.000 1.091 96 Y CB 1.767 40.254 38.460 0.046 0.000 1.182 96 Y HN 0.011 nan 8.280 nan 0.000 0.450 97 V N 3.409 123.477 119.914 0.257 0.000 2.465 97 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 97 V C -0.413 175.873 176.094 0.320 0.000 1.045 97 V CA -0.849 61.616 62.300 0.275 0.000 0.938 97 V CB 1.259 33.241 31.823 0.265 0.000 0.986 97 V HN 0.635 nan 8.190 nan 0.000 0.467 98 Q N 3.860 123.848 119.800 0.314 0.000 2.290 98 Q HA 0.697 5.037 4.340 -0.000 0.000 0.259 98 Q C -0.953 175.228 176.000 0.300 0.000 0.941 98 Q CA 0.112 56.075 55.803 0.268 0.000 0.912 98 Q CB 1.778 30.628 28.738 0.187 0.000 1.244 98 Q HN 0.696 nan 8.270 nan 0.000 0.441 99 I N 4.225 124.844 120.570 0.081 0.000 2.533 99 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 99 I C -2.333 173.613 176.117 -0.284 0.000 1.056 99 I CA -2.656 58.429 61.300 -0.358 0.000 1.057 99 I CB 2.400 40.095 38.000 -0.509 0.000 1.240 99 I HN 0.383 nan 8.210 nan 0.000 0.423 100 P HA -0.026 nan 4.420 nan 0.000 0.261 100 P C 0.743 177.977 177.300 -0.111 0.000 1.173 100 P CA 0.407 63.413 63.100 -0.157 0.000 0.760 100 P CB 0.451 32.087 31.700 -0.108 0.000 0.783 101 T N 1.369 115.910 114.554 -0.022 0.000 2.760 101 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 101 T C 1.655 176.359 174.700 0.005 0.000 1.047 101 T CA 2.316 64.417 62.100 0.001 0.000 1.139 101 T CB -0.873 68.003 68.868 0.013 0.000 0.855 101 T HN 0.614 nan 8.240 nan 0.000 0.471 102 T N -1.501 113.064 114.554 0.018 0.000 3.051 102 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 102 T C 1.663 176.380 174.700 0.027 0.000 1.127 102 T CA 0.815 62.939 62.100 0.040 0.000 1.107 102 T CB -0.595 68.323 68.868 0.084 0.000 0.898 102 T HN 0.491 nan 8.240 nan 0.000 0.517 103 C N 0.830 120.108 119.300 -0.036 0.000 3.525 103 C HA 0.758 5.218 4.460 -0.000 0.000 0.289 103 C C 2.619 177.542 174.990 -0.110 0.000 1.496 103 C CA -0.720 58.265 59.018 -0.055 0.000 1.804 103 C CB -0.840 26.863 27.740 -0.061 0.000 2.708 103 C HN 0.656 nan 8.230 nan 0.000 0.642 104 A N 2.440 125.222 122.820 -0.062 0.000 2.178 104 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 104 A C 1.786 179.384 177.584 0.024 0.000 1.157 104 A CA 1.872 53.924 52.037 0.024 0.000 0.689 104 A CB -0.837 18.260 19.000 0.161 0.000 0.787 104 A HN 0.894 nan 8.150 nan 0.000 0.465 105 N N -1.552 117.151 118.700 0.006 0.000 2.457 105 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 105 N C 0.224 175.726 175.510 -0.014 0.000 1.050 105 N CA 0.957 54.016 53.050 0.014 0.000 0.906 105 N CB 0.021 38.520 38.487 0.020 0.000 0.968 105 N HN 0.231 nan 8.380 nan 0.000 0.445 106 D N -0.602 119.774 120.400 -0.041 0.000 2.772 106 D HA 0.285 4.925 4.640 -0.000 0.000 0.326 106 D C -2.068 174.187 176.300 -0.074 0.000 1.207 106 D CA -2.343 51.646 54.000 -0.018 0.000 0.777 106 D CB 0.972 41.803 40.800 0.050 0.000 1.169 106 D HN -0.093 nan 8.370 nan 0.000 0.506 107 P HA -0.183 nan 4.420 nan 0.000 0.215 107 P C 1.655 178.856 177.300 -0.165 0.000 1.157 107 P CA 0.665 63.550 63.100 -0.359 0.000 0.874 107 P CB 0.391 31.622 31.700 -0.782 0.000 0.790 108 V N -0.097 119.722 119.914 -0.159 0.000 2.287 108 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 108 V C 2.555 178.612 176.094 -0.062 0.000 1.053 108 V CA 2.604 64.806 62.300 -0.163 0.000 1.027 108 V CB -1.871 29.776 31.823 -0.294 0.000 0.646 108 V HN 0.213 nan 8.190 nan 0.000 0.447 109 G N -1.694 107.175 108.800 0.116 0.000 2.421 109 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 109 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 109 G C 1.521 176.432 174.900 0.020 0.000 1.143 109 G CA 0.619 45.844 45.100 0.208 0.000 0.784 109 G HN 0.470 nan 8.290 nan 0.000 0.541 110 F N 2.712 122.565 119.950 -0.163 0.000 2.075 110 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 110 F C 3.111 178.682 175.800 -0.381 0.000 1.113 110 F CA 2.423 60.231 58.000 -0.320 0.000 1.218 110 F CB -0.487 38.257 39.000 -0.427 0.000 0.984 110 F HN 0.210 nan 8.300 nan 0.000 0.472 111 T N -0.930 113.594 114.554 -0.050 0.000 2.849 111 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 111 T C 2.063 176.741 174.700 -0.037 0.000 1.066 111 T CA 1.671 63.769 62.100 -0.003 0.000 1.130 111 T CB -0.882 68.069 68.868 0.139 0.000 0.864 111 T HN 0.400 nan 8.240 nan 0.000 0.481 112 L N -0.067 121.114 121.223 -0.071 0.000 2.023 112 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 112 L C 3.331 180.158 176.870 -0.072 0.000 1.073 112 L CA 1.250 56.072 54.840 -0.029 0.000 0.745 112 L CB -0.304 41.758 42.059 0.004 0.000 0.900 112 L HN 0.161 nan 8.230 nan 0.000 0.435 113 R N -0.441 119.956 120.500 -0.171 0.000 2.115 113 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 113 R C 0.400 176.554 176.300 -0.243 0.000 1.100 113 R CA 0.440 56.424 56.100 -0.194 0.000 0.980 113 R CB -0.110 30.053 30.300 -0.228 0.000 0.875 113 R HN 0.415 nan 8.270 nan 0.000 0.445 114 N N 0.158 118.601 118.700 -0.428 0.000 2.477 114 N HA 0.213 4.953 4.740 -0.000 0.000 0.284 114 N C -0.651 174.922 175.510 0.104 0.000 1.182 114 N CA -0.048 52.810 53.050 -0.321 0.000 0.949 114 N CB 1.906 39.842 38.487 -0.919 0.000 1.204 114 N HN -0.179 nan 8.380 nan 0.000 0.526 115 T N 0.175 114.902 114.554 0.289 0.000 2.885 115 T HA 0.366 4.716 4.350 -0.000 0.000 0.285 115 T C -0.115 174.812 174.700 0.379 0.000 1.019 115 T CA -0.528 61.767 62.100 0.326 0.000 1.010 115 T CB 1.752 70.718 68.868 0.164 0.000 1.022 115 T HN 0.052 nan 8.240 nan 0.000 0.466 116 V N 2.069 122.055 119.914 0.120 0.000 2.383 116 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 116 V C 0.926 177.000 176.094 -0.033 0.000 1.036 116 V CA -1.004 61.221 62.300 -0.125 0.000 0.889 116 V CB 0.951 32.571 31.823 -0.339 0.000 0.985 116 V HN 1.153 nan 8.190 nan 0.000 0.459 117 C N 5.343 124.638 119.300 -0.008 0.000 2.611 117 C HA 0.095 4.555 4.460 -0.000 0.000 0.416 117 C C 2.176 177.153 174.990 -0.022 0.000 1.366 117 C CA 0.744 59.768 59.018 0.010 0.000 1.761 117 C CB 0.081 27.835 27.740 0.023 0.000 2.619 117 C HN 1.110 nan 8.230 nan 0.000 0.606 118 T N 2.390 116.939 114.554 -0.007 0.000 3.067 118 T HA -0.034 4.316 4.350 -0.000 0.000 0.257 118 T C 1.322 176.015 174.700 -0.012 0.000 1.105 118 T CA 1.257 63.348 62.100 -0.014 0.000 1.104 118 T CB -0.093 68.773 68.868 -0.004 0.000 0.925 118 T HN 0.582 nan 8.240 nan 0.000 0.498 119 V N 1.375 121.286 119.914 -0.004 0.000 2.500 119 V HA 0.007 4.127 4.120 -0.000 0.000 0.243 119 V C 2.971 179.062 176.094 -0.005 0.000 1.039 119 V CA 1.317 63.616 62.300 -0.002 0.000 1.053 119 V CB -0.036 31.790 31.823 0.005 0.000 0.695 119 V HN 0.896 nan 8.190 nan 0.000 0.463 120 C N -0.549 118.748 119.300 -0.006 0.000 3.065 120 C HA 0.601 5.061 4.460 -0.000 0.000 0.285 120 C C 1.900 176.874 174.990 -0.026 0.000 1.257 120 C CA 0.067 59.081 59.018 -0.007 0.000 1.691 120 C CB -0.109 27.635 27.740 0.007 0.000 2.089 120 C HN 0.879 nan 8.230 nan 0.000 0.630 121 G N 1.375 110.147 108.800 -0.048 0.000 2.143 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 121 G C -0.208 174.601 174.900 -0.151 0.000 0.991 121 G CA 0.846 45.889 45.100 -0.095 0.000 0.689 121 G HN 0.639 nan 8.290 nan 0.000 0.522 122 M N -1.525 118.012 119.600 -0.105 0.000 2.777 122 M HA 0.548 5.028 4.480 -0.000 0.000 0.307 122 M C -0.153 176.124 176.300 -0.039 0.000 1.228 122 M CA -1.046 54.192 55.300 -0.103 0.000 0.871 122 M CB 1.365 33.982 32.600 0.028 0.000 1.721 122 M HN 0.151 nan 8.290 nan 0.000 0.487 123 W N 1.887 123.287 121.300 0.168 0.000 2.489 123 W HA 0.122 4.782 4.660 -0.000 0.000 0.327 123 W C 0.254 176.929 176.519 0.260 0.000 1.436 123 W CA -0.256 57.226 57.345 0.228 0.000 1.315 123 W CB 0.024 29.673 29.460 0.314 0.000 1.373 123 W HN 0.351 nan 8.180 nan 0.000 0.557 124 K N 2.411 123.098 120.400 0.478 0.000 2.466 124 K HA 0.162 4.482 4.320 -0.000 0.000 0.278 124 K C 0.950 177.761 176.600 0.351 0.000 1.048 124 K CA 1.487 57.959 56.287 0.309 0.000 1.088 124 K CB 0.085 32.720 32.500 0.225 0.000 0.884 124 K HN 0.681 nan 8.250 nan 0.000 0.478 125 G N 3.254 112.165 108.800 0.185 0.000 2.143 125 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.249 125 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.249 125 G C -0.263 174.466 174.900 -0.286 0.000 0.981 125 G CA 0.339 45.412 45.100 -0.045 0.000 0.665 125 G HN 0.585 nan 8.290 nan 0.000 0.528 126 Y N -1.267 119.154 120.300 0.202 0.000 3.034 126 Y HA 0.471 5.021 4.550 -0.000 0.000 0.235 126 Y C 1.312 177.345 175.900 0.222 0.000 0.928 126 Y CA -0.137 58.097 58.100 0.223 0.000 1.130 126 Y CB 0.719 39.372 38.460 0.322 0.000 1.239 126 Y HN 0.892 nan 8.280 nan 0.000 0.667 127 G N -1.072 107.881 108.800 0.256 0.000 3.709 127 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.196 127 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.196 127 G C 0.103 175.080 174.900 0.128 0.000 1.177 127 G CA -0.248 44.964 45.100 0.186 0.000 0.906 127 G HN 0.307 nan 8.290 nan 0.000 0.416 128 C N 2.542 121.927 119.300 0.142 0.000 2.494 128 C HA 0.454 4.914 4.460 -0.000 0.000 0.399 128 C C 1.743 176.772 174.990 0.065 0.000 1.388 128 C CA 1.554 60.628 59.018 0.093 0.000 1.657 128 C CB -1.141 26.660 27.740 0.102 0.000 2.585 128 C HN 1.777 nan 8.230 nan 0.000 0.601 129 S N 0.000 115.728 115.700 0.046 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.220 58.200 0.034 0.000 1.107 129 S CB 0.000 63.218 63.200 0.030 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517