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 3bp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTFYPAWLT VSEGANATFT cSLSNWSEDL MLNWNRLSPS NQTEKQAAFS DATA SEQUENCE NGLSQPVQDA RFQIIQLPNR HDFHMNILDT RRNDSGIYLc GAISLHPKAK DATA SEQUENCE IEESPGAELV VTER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.664 174.600 0.106 0.000 1.055 1 S CA 0.000 58.250 58.200 0.083 0.000 1.107 1 S CB 0.000 63.248 63.200 0.080 0.000 0.593 2 L N 3.806 125.089 121.223 0.099 0.000 2.386 2 L HA 0.782 5.122 4.340 0.000 0.000 0.271 2 L C 0.327 177.288 176.870 0.152 0.000 0.993 2 L CA -0.373 54.542 54.840 0.124 0.000 0.819 2 L CB 2.343 44.450 42.059 0.080 0.000 1.294 2 L HN 0.816 nan 8.230 nan 0.000 0.414 3 T N -1.371 113.318 114.554 0.225 0.000 2.932 3 T HA 0.779 5.129 4.350 0.000 0.000 0.289 3 T C -1.004 173.969 174.700 0.454 0.000 1.039 3 T CA -0.635 61.644 62.100 0.298 0.000 1.024 3 T CB 1.905 70.932 68.868 0.266 0.000 1.090 3 T HN 0.254 nan 8.240 nan 0.000 0.496 4 F N 3.212 123.310 119.950 0.247 0.000 2.671 4 F HA 0.590 5.117 4.527 0.000 0.000 0.332 4 F C -1.949 173.984 175.800 0.221 0.000 1.189 4 F CA -1.467 56.600 58.000 0.112 0.000 0.988 4 F CB 1.405 40.394 39.000 -0.019 0.000 1.258 4 F HN 0.800 nan 8.300 nan 0.000 0.471 5 Y N 5.087 125.297 120.300 -0.150 0.000 2.482 5 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 5 Y C -3.378 172.482 175.900 -0.067 0.000 1.091 5 Y CA -2.858 55.207 58.100 -0.059 0.000 1.027 5 Y CB 1.472 39.922 38.460 -0.016 0.000 1.306 5 Y HN 0.277 nan 8.280 nan 0.000 0.446 6 P HA 0.375 nan 4.420 nan 0.000 0.287 6 P C 0.035 177.433 177.300 0.164 0.000 1.279 6 P CA -0.411 62.722 63.100 0.055 0.000 0.867 6 P CB 2.216 33.797 31.700 -0.198 0.000 1.127 7 A N 1.451 124.367 122.820 0.160 0.000 2.067 7 A HA 0.021 4.341 4.320 0.000 0.000 0.219 7 A C 0.460 178.338 177.584 0.491 0.000 1.158 7 A CA 0.873 53.102 52.037 0.319 0.000 0.661 7 A CB -0.963 18.262 19.000 0.374 0.000 0.801 7 A HN 0.750 nan 8.150 nan 0.000 0.452 8 W N -3.105 118.309 121.300 0.190 0.000 3.217 8 W HA 0.635 5.295 4.660 -0.000 0.000 0.323 8 W C -1.847 174.765 176.519 0.154 0.000 1.216 8 W CA -1.440 56.027 57.345 0.203 0.000 1.194 8 W CB 0.770 30.311 29.460 0.136 0.000 1.397 8 W HN 0.063 nan 8.180 nan 0.000 0.537 9 L N 3.187 124.536 121.223 0.209 0.000 2.464 9 L HA 0.803 5.143 4.340 0.000 0.000 0.266 9 L C -1.125 175.790 176.870 0.075 0.000 0.965 9 L CA -0.291 54.511 54.840 -0.064 0.000 0.833 9 L CB 2.492 44.340 42.059 -0.351 0.000 1.296 9 L HN 0.615 nan 8.230 nan 0.000 0.405 10 T N 4.702 119.275 114.554 0.032 0.000 2.841 10 T HA 0.776 5.126 4.350 0.000 0.000 0.285 10 T C -0.805 173.894 174.700 -0.002 0.000 0.991 10 T CA -0.384 61.761 62.100 0.074 0.000 0.966 10 T CB 1.509 70.458 68.868 0.134 0.000 0.962 10 T HN 0.717 nan 8.240 nan 0.000 0.438 11 V N 0.067 119.979 119.914 -0.003 0.000 3.114 11 V HA 0.825 4.945 4.120 0.000 0.000 0.308 11 V C -0.191 175.898 176.094 -0.008 0.000 1.168 11 V CA -0.957 61.325 62.300 -0.030 0.000 1.015 11 V CB 2.066 33.845 31.823 -0.073 0.000 1.050 11 V HN 0.720 nan 8.190 nan 0.000 0.433 12 S N 1.743 117.434 115.700 -0.015 0.000 2.584 12 S HA 0.303 4.773 4.470 0.000 0.000 0.273 12 S C 0.079 174.673 174.600 -0.010 0.000 1.311 12 S CA -0.347 57.849 58.200 -0.006 0.000 1.034 12 S CB 0.425 63.620 63.200 -0.009 0.000 0.939 12 S HN 1.074 nan 8.310 nan 0.000 0.513 13 E N 0.896 121.096 120.200 -0.000 0.000 2.452 13 E HA 0.308 4.658 4.350 0.000 0.000 0.261 13 E C 0.973 177.566 176.600 -0.012 0.000 0.987 13 E CA 0.260 56.659 56.400 -0.002 0.000 0.926 13 E CB -0.018 29.686 29.700 0.008 0.000 0.934 13 E HN 0.832 nan 8.360 nan 0.000 0.452 14 G N 1.882 110.670 108.800 -0.019 0.000 2.259 14 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 14 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 14 G C 0.374 175.251 174.900 -0.039 0.000 1.001 14 G CA -0.110 44.975 45.100 -0.025 0.000 0.627 14 G HN 1.040 nan 8.290 nan 0.000 0.501 15 A N 0.418 123.210 122.820 -0.047 0.000 2.407 15 A HA 0.566 4.886 4.320 0.000 0.000 0.248 15 A C 0.305 177.838 177.584 -0.086 0.000 1.082 15 A CA 0.033 52.030 52.037 -0.066 0.000 0.785 15 A CB 0.177 19.133 19.000 -0.073 0.000 1.020 15 A HN 0.386 nan 8.150 nan 0.000 0.489 16 N N 1.268 119.909 118.700 -0.097 0.000 2.462 16 N HA 0.418 5.158 4.740 0.000 0.000 0.242 16 N C -0.228 175.186 175.510 -0.161 0.000 1.010 16 N CA 0.183 53.164 53.050 -0.115 0.000 0.939 16 N CB 1.474 39.905 38.487 -0.093 0.000 1.127 16 N HN 0.738 nan 8.380 nan 0.000 0.509 17 A N 1.879 124.584 122.820 -0.191 0.000 2.293 17 A HA 0.660 4.980 4.320 0.000 0.000 0.302 17 A C 0.186 177.562 177.584 -0.347 0.000 1.119 17 A CA -0.200 51.669 52.037 -0.279 0.000 0.823 17 A CB 0.644 19.472 19.000 -0.287 0.000 1.097 17 A HN 0.433 nan 8.150 nan 0.000 0.491 18 T N 1.633 115.886 114.554 -0.501 0.000 2.881 18 T HA 0.596 4.946 4.350 0.000 0.000 0.290 18 T C -1.129 173.094 174.700 -0.795 0.000 1.000 18 T CA 0.058 61.815 62.100 -0.571 0.000 0.978 18 T CB 0.424 68.917 68.868 -0.625 0.000 0.997 18 T HN 0.359 nan 8.240 nan 0.000 0.443 19 F N 1.249 120.868 119.950 -0.551 0.000 2.507 19 F HA 0.602 5.129 4.527 0.000 0.000 0.327 19 F C 0.884 176.251 175.800 -0.722 0.000 1.068 19 F CA -0.763 56.779 58.000 -0.764 0.000 0.965 19 F CB 1.940 40.225 39.000 -1.192 0.000 1.192 19 F HN 0.321 nan 8.300 nan 0.000 0.476 20 T N 1.313 115.494 114.554 -0.622 0.000 2.779 20 T HA 0.290 4.640 4.350 0.000 0.000 0.280 20 T C -1.084 173.367 174.700 -0.414 0.000 0.987 20 T CA -0.460 61.322 62.100 -0.530 0.000 0.966 20 T CB 0.964 69.365 68.868 -0.778 0.000 0.933 20 T HN 0.720 nan 8.240 nan 0.000 0.442 21 c N 3.822 122.424 118.600 0.004 0.000 2.295 21 c HA 0.762 5.332 4.570 0.000 0.000 0.331 21 c C 0.456 174.687 174.090 0.236 0.000 1.280 21 c CA -0.295 56.173 56.329 0.231 0.000 1.746 21 c CB -0.503 42.103 42.510 0.161 0.000 2.328 21 c HN 0.835 nan 8.230 nan 0.000 0.521 22 S N 5.214 121.093 115.700 0.299 0.000 2.519 22 S HA 0.794 5.264 4.470 0.000 0.000 0.309 22 S C -1.035 173.736 174.600 0.286 0.000 1.100 22 S CA -0.496 57.899 58.200 0.325 0.000 1.059 22 S CB 0.545 63.991 63.200 0.410 0.000 1.008 22 S HN 0.673 nan 8.310 nan 0.000 0.478 23 L N 3.947 125.359 121.223 0.314 0.000 2.322 23 L HA 0.472 4.812 4.340 0.000 0.000 0.279 23 L C 1.587 178.661 176.870 0.340 0.000 1.036 23 L CA -0.008 55.007 54.840 0.292 0.000 0.807 23 L CB 1.698 43.950 42.059 0.321 0.000 1.226 23 L HN 0.822 nan 8.230 nan 0.000 0.433 24 S N 1.074 116.929 115.700 0.259 0.000 2.406 24 S HA 0.022 4.492 4.470 0.000 0.000 0.228 24 S C 0.540 175.344 174.600 0.341 0.000 1.020 24 S CA 0.541 58.885 58.200 0.241 0.000 0.965 24 S CB -0.352 62.937 63.200 0.149 0.000 0.798 24 S HN 0.681 nan 8.310 nan 0.000 0.488 25 N N 0.116 119.005 118.700 0.316 0.000 2.533 25 N HA 0.299 5.039 4.740 0.000 0.000 0.289 25 N C -1.665 173.938 175.510 0.155 0.000 1.103 25 N CA -0.516 52.711 53.050 0.295 0.000 0.877 25 N CB 1.433 40.023 38.487 0.172 0.000 1.419 25 N HN 0.488 nan 8.380 nan 0.000 0.517 26 W N 3.416 124.533 121.300 -0.306 0.000 2.438 26 W HA 0.607 5.268 4.660 0.001 0.000 0.324 26 W C -0.816 175.642 176.519 -0.100 0.000 1.119 26 W CA -0.378 56.780 57.345 -0.310 0.000 1.221 26 W CB 1.318 30.401 29.460 -0.628 0.000 1.253 26 W HN 0.532 nan 8.180 nan 0.000 0.555 27 S N 2.534 117.555 115.700 -1.131 0.000 2.550 27 S HA 0.133 4.603 4.470 0.000 0.000 0.270 27 S C 0.347 174.218 174.600 -1.216 0.000 1.145 27 S CA -0.744 56.926 58.200 -0.884 0.000 0.852 27 S CB 1.771 64.737 63.200 -0.389 0.000 1.119 27 S HN 0.628 nan 8.310 nan 0.000 0.465 28 E N 1.242 121.085 120.200 -0.595 0.000 2.515 28 E HA -0.150 4.200 4.350 0.000 0.000 0.201 28 E C 0.338 176.773 176.600 -0.275 0.000 1.071 28 E CA 1.053 57.268 56.400 -0.309 0.000 0.880 28 E CB -0.409 29.300 29.700 0.015 0.000 0.828 28 E HN 0.830 nan 8.360 nan 0.000 0.540 29 D N 1.158 121.343 120.400 -0.359 0.000 2.333 29 D HA -0.036 4.604 4.640 0.000 0.000 0.208 29 D C 0.977 177.088 176.300 -0.316 0.000 0.984 29 D CA -0.116 53.703 54.000 -0.302 0.000 0.873 29 D CB -0.177 40.403 40.800 -0.366 0.000 0.935 29 D HN 0.184 nan 8.370 nan 0.000 0.521 30 L N 0.448 121.393 121.223 -0.464 0.000 2.461 30 L HA 0.210 4.550 4.340 0.000 0.000 0.272 30 L C 0.553 177.359 176.870 -0.106 0.000 1.197 30 L CA 0.233 54.871 54.840 -0.337 0.000 0.836 30 L CB 0.620 42.400 42.059 -0.466 0.000 1.105 30 L HN -0.161 nan 8.230 nan 0.000 0.477 31 M N 4.398 123.992 119.600 -0.010 0.000 2.253 31 M HA 0.374 4.854 4.480 0.000 0.000 0.314 31 M C -1.164 175.190 176.300 0.090 0.000 1.019 31 M CA -0.664 54.683 55.300 0.078 0.000 0.932 31 M CB 2.334 34.949 32.600 0.025 0.000 1.606 31 M HN 0.308 nan 8.290 nan 0.000 0.430 32 L N 4.476 125.785 121.223 0.143 0.000 2.296 32 L HA 0.565 4.905 4.340 0.000 0.000 0.286 32 L C -1.039 175.863 176.870 0.052 0.000 1.023 32 L CA -0.024 54.832 54.840 0.026 0.000 0.812 32 L CB 0.946 42.895 42.059 -0.184 0.000 1.223 32 L HN 0.568 nan 8.230 nan 0.000 0.421 33 N N 3.588 122.307 118.700 0.032 0.000 2.370 33 N HA 0.406 5.146 4.740 0.000 0.000 0.303 33 N C -1.837 173.752 175.510 0.132 0.000 1.103 33 N CA -0.322 52.779 53.050 0.085 0.000 0.848 33 N CB 1.580 40.096 38.487 0.048 0.000 1.235 33 N HN 0.559 nan 8.380 nan 0.000 0.496 34 W N 2.575 123.859 121.300 -0.027 0.000 2.417 34 W HA 0.484 5.144 4.660 -0.000 0.000 0.315 34 W C -1.249 175.266 176.519 -0.007 0.000 1.045 34 W CA -0.679 56.651 57.345 -0.024 0.000 1.221 34 W CB 0.150 29.669 29.460 0.098 0.000 1.309 34 W HN 0.350 nan 8.180 nan 0.000 0.453 35 N N 4.337 123.195 118.700 0.264 0.000 2.362 35 N HA 0.495 5.235 4.740 0.000 0.000 0.299 35 N C -1.220 174.326 175.510 0.061 0.000 1.170 35 N CA -0.810 52.271 53.050 0.052 0.000 0.825 35 N CB 2.310 40.793 38.487 -0.008 0.000 1.299 35 N HN 0.457 nan 8.380 nan 0.000 0.502 36 R N 0.898 121.323 120.500 -0.125 0.000 2.670 36 R HA 0.510 4.850 4.340 0.000 0.000 0.289 36 R C -0.861 175.292 176.300 -0.244 0.000 0.965 36 R CA -0.589 55.306 56.100 -0.341 0.000 0.899 36 R CB 1.081 31.099 30.300 -0.469 0.000 1.173 36 R HN 0.464 nan 8.270 nan 0.000 0.456 37 L N 3.152 124.226 121.223 -0.248 0.000 2.326 37 L HA 0.304 4.644 4.340 0.000 0.000 0.278 37 L C 0.747 177.535 176.870 -0.137 0.000 1.092 37 L CA -0.466 54.285 54.840 -0.148 0.000 0.810 37 L CB 1.575 43.574 42.059 -0.101 0.000 1.153 37 L HN 0.787 nan 8.230 nan 0.000 0.439 38 S N 2.304 117.947 115.700 -0.096 0.000 2.661 38 S HA 0.355 4.825 4.470 0.000 0.000 0.265 38 S C -1.832 172.734 174.600 -0.056 0.000 1.225 38 S CA -1.103 57.052 58.200 -0.076 0.000 0.986 38 S CB 0.923 64.086 63.200 -0.062 0.000 1.008 38 S HN 0.428 nan 8.310 nan 0.000 0.565 39 P HA -0.045 nan 4.420 nan 0.000 0.219 39 P C 1.080 178.365 177.300 -0.024 0.000 1.146 39 P CA 1.372 64.455 63.100 -0.028 0.000 0.808 39 P CB -0.182 31.505 31.700 -0.022 0.000 0.779 40 S N -2.629 113.054 115.700 -0.027 0.000 2.597 40 S HA 0.130 4.600 4.470 0.000 0.000 0.224 40 S C 0.673 175.257 174.600 -0.025 0.000 0.955 40 S CA -0.361 57.825 58.200 -0.023 0.000 0.933 40 S CB -1.220 61.967 63.200 -0.021 0.000 0.788 40 S HN 0.135 nan 8.310 nan 0.000 0.488 41 N N 0.460 119.141 118.700 -0.032 0.000 2.782 41 N HA -0.170 4.570 4.740 0.000 0.000 0.251 41 N C -0.354 175.133 175.510 -0.037 0.000 1.101 41 N CA 0.638 53.668 53.050 -0.034 0.000 0.764 41 N CB -0.750 37.724 38.487 -0.022 0.000 1.122 41 N HN 0.609 nan 8.380 nan 0.000 0.561 42 Q N 1.370 121.145 119.800 -0.042 0.000 2.293 42 Q HA 0.263 4.603 4.340 0.000 0.000 0.251 42 Q C 0.016 175.981 176.000 -0.058 0.000 0.930 42 Q CA 0.331 56.108 55.803 -0.044 0.000 0.893 42 Q CB 1.157 29.870 28.738 -0.042 0.000 1.215 42 Q HN 0.147 nan 8.270 nan 0.000 0.425 43 T N 3.162 117.684 114.554 -0.054 0.000 2.907 43 T HA 0.299 4.649 4.350 0.000 0.000 0.298 43 T C -0.876 173.780 174.700 -0.073 0.000 1.017 43 T CA -0.236 61.826 62.100 -0.063 0.000 1.118 43 T CB 0.266 69.104 68.868 -0.049 0.000 0.948 43 T HN 0.666 nan 8.240 nan 0.000 0.531 44 E N 2.904 123.047 120.200 -0.095 0.000 2.260 44 E HA 0.254 4.604 4.350 0.000 0.000 0.266 44 E C -0.990 175.533 176.600 -0.129 0.000 0.887 44 E CA -0.777 55.557 56.400 -0.110 0.000 0.777 44 E CB 1.826 31.447 29.700 -0.132 0.000 1.205 44 E HN 0.515 nan 8.360 nan 0.000 0.414 45 K N 2.581 122.915 120.400 -0.111 0.000 2.339 45 K HA 0.048 4.368 4.320 0.000 0.000 0.286 45 K C 0.504 176.988 176.600 -0.193 0.000 1.050 45 K CA 0.108 56.330 56.287 -0.109 0.000 0.956 45 K CB 0.662 33.123 32.500 -0.065 0.000 0.990 45 K HN 0.456 nan 8.250 nan 0.000 0.475 46 Q N 1.719 121.361 119.800 -0.263 0.000 2.387 46 Q HA 0.224 4.564 4.340 0.000 0.000 0.212 46 Q C -0.147 175.673 176.000 -0.301 0.000 0.925 46 Q CA 0.563 56.053 55.803 -0.521 0.000 0.901 46 Q CB 0.883 29.014 28.738 -1.012 0.000 1.020 46 Q HN 0.657 nan 8.270 nan 0.000 0.545 47 A N -0.406 122.374 122.820 -0.067 0.000 2.601 47 A HA 0.788 5.108 4.320 0.000 0.000 0.291 47 A C -1.725 175.970 177.584 0.184 0.000 1.075 47 A CA -0.041 52.062 52.037 0.111 0.000 0.671 47 A CB 1.098 20.270 19.000 0.287 0.000 1.277 47 A HN 0.108 nan 8.150 nan 0.000 0.417 48 A N -0.091 122.839 122.820 0.184 0.000 2.498 48 A HA 0.852 5.172 4.320 0.000 0.000 0.298 48 A C -1.588 176.145 177.584 0.248 0.000 1.075 48 A CA -0.401 51.745 52.037 0.181 0.000 0.714 48 A CB 1.147 20.208 19.000 0.100 0.000 1.299 48 A HN 1.775 nan 8.150 nan 0.000 0.407 49 F N 2.003 122.005 119.950 0.087 0.000 2.507 49 F HA 0.653 5.180 4.527 0.000 0.000 0.328 49 F C 0.144 176.027 175.800 0.138 0.000 1.136 49 F CA 0.305 58.374 58.000 0.115 0.000 0.930 49 F CB 1.897 40.959 39.000 0.104 0.000 1.166 49 F HN 0.852 nan 8.300 nan 0.000 0.436 50 S N 4.145 119.726 115.700 -0.198 0.000 2.537 50 S HA 0.347 4.817 4.470 0.000 0.000 0.271 50 S C -0.952 173.543 174.600 -0.175 0.000 1.148 50 S CA -1.044 57.129 58.200 -0.046 0.000 0.868 50 S CB 1.508 64.716 63.200 0.015 0.000 1.115 50 S HN 0.711 nan 8.310 nan 0.000 0.461 51 N N 0.944 119.621 118.700 -0.038 0.000 2.716 51 N HA -0.191 4.549 4.740 0.000 0.000 0.250 51 N C 1.051 176.491 175.510 -0.118 0.000 1.033 51 N CA 1.826 54.855 53.050 -0.036 0.000 0.727 51 N CB -1.640 36.824 38.487 -0.039 0.000 0.950 51 N HN 2.099 nan 8.380 nan 0.000 0.541 52 G N -1.712 106.952 108.800 -0.227 0.000 2.162 52 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 52 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 52 G C -0.109 174.489 174.900 -0.504 0.000 0.976 52 G CA 0.610 45.553 45.100 -0.262 0.000 0.655 52 G HN 0.452 nan 8.290 nan 0.000 0.533 53 L N 0.675 121.452 121.223 -0.744 0.000 2.385 53 L HA 0.662 5.002 4.340 0.000 0.000 0.273 53 L C 0.386 177.025 176.870 -0.384 0.000 0.990 53 L CA -0.797 53.801 54.840 -0.403 0.000 0.821 53 L CB 2.190 44.138 42.059 -0.185 0.000 1.279 53 L HN 0.141 nan 8.230 nan 0.000 0.412 54 S N 2.396 118.085 115.700 -0.018 0.000 2.513 54 S HA 0.437 4.907 4.470 0.000 0.000 0.276 54 S C -0.630 174.040 174.600 0.117 0.000 1.254 54 S CA -0.383 57.938 58.200 0.202 0.000 1.053 54 S CB 0.565 63.963 63.200 0.329 0.000 0.958 54 S HN 0.601 nan 8.310 nan 0.000 0.491 55 Q N 4.949 124.824 119.800 0.125 0.000 2.337 55 Q HA 0.402 4.742 4.340 0.000 0.000 0.264 55 Q C -2.574 173.486 176.000 0.100 0.000 1.007 55 Q CA -1.727 54.126 55.803 0.083 0.000 0.727 55 Q CB 2.147 30.910 28.738 0.041 0.000 1.256 55 Q HN 0.488 nan 8.270 nan 0.000 0.467 56 P HA 0.039 nan 4.420 nan 0.000 0.278 56 P C 0.177 177.489 177.300 0.019 0.000 1.238 56 P CA -0.298 62.849 63.100 0.078 0.000 0.794 56 P CB 1.688 33.453 31.700 0.107 0.000 0.955 57 V N 2.319 122.211 119.914 -0.036 0.000 2.346 57 V HA -0.176 3.944 4.120 0.000 0.000 0.244 57 V C 1.991 178.057 176.094 -0.047 0.000 1.037 57 V CA 2.530 64.799 62.300 -0.053 0.000 1.029 57 V CB -0.978 30.788 31.823 -0.095 0.000 0.663 57 V HN 0.778 nan 8.190 nan 0.000 0.454 58 Q N -2.063 117.700 119.800 -0.062 0.000 1.907 58 Q HA 0.193 4.533 4.340 0.000 0.000 0.195 58 Q C -0.430 175.565 176.000 -0.008 0.000 0.742 58 Q CA -0.073 55.708 55.803 -0.037 0.000 0.877 58 Q CB 0.611 29.317 28.738 -0.053 0.000 1.216 58 Q HN 0.438 nan 8.270 nan 0.000 0.417 59 D N 0.747 121.151 120.400 0.007 0.000 2.473 59 D HA 0.438 5.078 4.640 0.000 0.000 0.253 59 D C 0.060 176.472 176.300 0.186 0.000 1.233 59 D CA -0.207 53.859 54.000 0.110 0.000 0.908 59 D CB 1.857 42.771 40.800 0.190 0.000 1.170 59 D HN 0.217 nan 8.370 nan 0.000 0.558 60 A N 4.070 126.968 122.820 0.131 0.000 2.248 60 A HA -0.077 4.243 4.320 0.000 0.000 0.210 60 A C 1.829 179.492 177.584 0.132 0.000 1.174 60 A CA 0.610 52.723 52.037 0.127 0.000 0.750 60 A CB -0.163 18.886 19.000 0.082 0.000 0.780 60 A HN 0.572 nan 8.150 nan 0.000 0.478 61 R N -1.470 119.108 120.500 0.130 0.000 2.237 61 R HA -0.000 4.340 4.340 0.000 0.000 0.219 61 R C -0.593 175.671 176.300 -0.061 0.000 1.080 61 R CA 0.370 56.479 56.100 0.014 0.000 0.995 61 R CB -0.183 30.078 30.300 -0.065 0.000 0.875 61 R HN 0.520 nan 8.270 nan 0.000 0.462 62 F N 1.993 121.952 119.950 0.015 0.000 2.404 62 F HA 0.174 4.701 4.527 0.000 0.000 0.359 62 F C 0.363 176.294 175.800 0.218 0.000 1.134 62 F CA -0.162 57.852 58.000 0.023 0.000 1.160 62 F CB 0.724 39.554 39.000 -0.284 0.000 1.186 62 F HN -0.167 nan 8.300 nan 0.000 0.526 63 Q N 4.596 124.674 119.800 0.463 0.000 2.353 63 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 63 Q C -0.877 175.373 176.000 0.417 0.000 1.045 63 Q CA -0.848 55.180 55.803 0.374 0.000 0.811 63 Q CB 3.235 32.104 28.738 0.218 0.000 1.305 63 Q HN 0.570 nan 8.270 nan 0.000 0.447 64 I N 3.123 123.919 120.570 0.376 0.000 2.378 64 I HA 0.443 4.613 4.170 0.000 0.000 0.291 64 I C -0.570 175.687 176.117 0.234 0.000 0.992 64 I CA -0.621 60.850 61.300 0.285 0.000 1.154 64 I CB 1.280 39.486 38.000 0.343 0.000 1.315 64 I HN 0.429 nan 8.210 nan 0.000 0.448 65 I N 5.864 126.491 120.570 0.094 0.000 2.418 65 I HA 0.255 4.425 4.170 0.000 0.000 0.287 65 I C -0.129 175.840 176.117 -0.247 0.000 1.008 65 I CA -0.522 60.776 61.300 -0.003 0.000 1.104 65 I CB 1.814 39.821 38.000 0.012 0.000 1.264 65 I HN 0.585 nan 8.210 nan 0.000 0.438 66 Q N 6.415 125.926 119.800 -0.482 0.000 2.286 66 Q HA 0.436 4.776 4.340 0.000 0.000 0.257 66 Q C -1.066 174.545 176.000 -0.648 0.000 0.941 66 Q CA -0.423 54.806 55.803 -0.956 0.000 0.912 66 Q CB 1.042 29.124 28.738 -1.093 0.000 1.192 66 Q HN 0.585 nan 8.270 nan 0.000 0.410 67 L N 5.448 126.237 121.223 -0.722 0.000 2.439 67 L HA 0.231 4.571 4.340 0.000 0.000 0.259 67 L C -1.553 175.077 176.870 -0.399 0.000 1.129 67 L CA -2.039 52.505 54.840 -0.493 0.000 0.803 67 L CB 0.341 42.108 42.059 -0.487 0.000 1.161 67 L HN 0.621 nan 8.230 nan 0.000 0.462 68 P HA -0.163 nan 4.420 nan 0.000 0.217 68 P C 0.758 177.960 177.300 -0.164 0.000 1.148 68 P CA 1.119 64.108 63.100 -0.185 0.000 0.828 68 P CB -0.056 31.565 31.700 -0.131 0.000 0.783 69 N N -0.438 118.160 118.700 -0.170 0.000 2.521 69 N HA -0.081 4.659 4.740 0.000 0.000 0.188 69 N C 0.599 176.075 175.510 -0.057 0.000 1.146 69 N CA 0.351 53.344 53.050 -0.095 0.000 0.893 69 N CB -0.670 37.769 38.487 -0.081 0.000 0.975 69 N HN 0.056 nan 8.380 nan 0.000 0.451 70 R N -1.834 118.490 120.500 -0.293 0.000 3.943 70 R HA -0.253 4.087 4.340 0.000 0.000 0.459 70 R C 0.123 175.983 176.300 -0.733 0.000 0.939 70 R CA 2.058 57.809 56.100 -0.581 0.000 1.515 70 R CB -2.048 28.039 30.300 -0.354 0.000 2.164 70 R HN 0.473 nan 8.270 nan 0.000 0.516 71 H N -0.007 118.839 119.070 -0.374 0.000 2.582 71 H HA 0.208 4.764 4.556 0.000 0.000 0.269 71 H C 0.068 175.338 175.328 -0.098 0.000 0.962 71 H CA 0.577 56.564 56.048 -0.102 0.000 1.230 71 H CB 0.373 30.159 29.762 0.040 0.000 1.445 71 H HN 0.139 nan 8.280 nan 0.000 0.528 72 D N -0.198 120.070 120.400 -0.221 0.000 2.198 72 D HA 0.302 4.942 4.640 0.000 0.000 0.247 72 D C -0.715 175.298 176.300 -0.478 0.000 1.010 72 D CA -0.235 53.683 54.000 -0.137 0.000 0.880 72 D CB 1.707 42.444 40.800 -0.106 0.000 1.209 72 D HN -0.000 nan 8.370 nan 0.000 0.451 73 F N -0.061 119.752 119.950 -0.228 0.000 2.569 73 F HA 0.257 4.784 4.527 -0.000 0.000 0.312 73 F C 0.407 176.109 175.800 -0.163 0.000 1.109 73 F CA -0.889 56.935 58.000 -0.293 0.000 0.919 73 F CB 1.800 40.604 39.000 -0.327 0.000 1.211 73 F HN 0.165 nan 8.300 nan 0.000 0.446 74 H N 3.113 122.115 119.070 -0.114 0.000 2.604 74 H HA 0.354 4.910 4.556 0.000 0.000 0.306 74 H C -0.683 174.537 175.328 -0.180 0.000 1.075 74 H CA -0.840 55.108 56.048 -0.166 0.000 1.357 74 H CB 1.230 30.898 29.762 -0.156 0.000 1.426 74 H HN 0.369 nan 8.280 nan 0.000 0.470 75 M N 3.726 123.182 119.600 -0.241 0.000 2.080 75 M HA 0.159 4.639 4.480 0.000 0.000 0.350 75 M C -0.561 175.470 176.300 -0.450 0.000 1.143 75 M CA -0.030 54.880 55.300 -0.650 0.000 1.064 75 M CB 0.138 31.942 32.600 -1.327 0.000 1.429 75 M HN 0.501 nan 8.290 nan 0.000 0.418 76 N N 3.454 122.125 118.700 -0.048 0.000 2.400 76 N HA 0.580 5.320 4.740 0.000 0.000 0.288 76 N C -1.014 174.605 175.510 0.181 0.000 1.024 76 N CA -0.574 52.492 53.050 0.027 0.000 0.894 76 N CB 1.819 40.304 38.487 -0.003 0.000 1.173 76 N HN 0.515 nan 8.380 nan 0.000 0.487 77 I N 3.273 123.833 120.570 -0.015 0.000 2.328 77 I HA 0.217 4.387 4.170 0.000 0.000 0.287 77 I C -0.189 175.800 176.117 -0.212 0.000 1.012 77 I CA -0.602 60.516 61.300 -0.303 0.000 1.195 77 I CB 0.713 38.433 38.000 -0.468 0.000 1.350 77 I HN 0.328 nan 8.210 nan 0.000 0.464 78 L N 5.723 126.842 121.223 -0.174 0.000 2.426 78 L HA 0.159 4.499 4.340 0.000 0.000 0.271 78 L C 0.602 177.410 176.870 -0.104 0.000 1.169 78 L CA -0.048 54.730 54.840 -0.104 0.000 0.836 78 L CB 0.086 42.112 42.059 -0.054 0.000 1.112 78 L HN 0.645 nan 8.230 nan 0.000 0.465 79 D N 1.647 122.002 120.400 -0.074 0.000 2.737 79 D HA -0.147 4.493 4.640 0.000 0.000 0.238 79 D C 0.178 176.445 176.300 -0.055 0.000 1.157 79 D CA 0.830 54.799 54.000 -0.052 0.000 0.694 79 D CB -0.288 40.492 40.800 -0.032 0.000 1.021 79 D HN 0.795 nan 8.370 nan 0.000 0.420 80 T N -0.576 113.938 114.554 -0.067 0.000 2.937 80 T HA 0.347 4.697 4.350 0.000 0.000 0.316 80 T C 0.862 175.555 174.700 -0.013 0.000 1.079 80 T CA -0.142 61.926 62.100 -0.053 0.000 1.131 80 T CB 1.193 70.031 68.868 -0.051 0.000 1.000 80 T HN 0.570 nan 8.240 nan 0.000 0.549 81 R N 1.420 121.929 120.500 0.015 0.000 2.888 81 R HA 0.573 4.913 4.340 0.000 0.000 0.266 81 R C 0.882 177.216 176.300 0.056 0.000 1.020 81 R CA -1.337 54.783 56.100 0.034 0.000 0.963 81 R CB 1.079 31.403 30.300 0.041 0.000 1.197 81 R HN 0.299 nan 8.270 nan 0.000 0.481 82 R N 0.728 121.260 120.500 0.052 0.000 2.105 82 R HA -0.108 4.232 4.340 0.000 0.000 0.239 82 R C 0.926 177.275 176.300 0.082 0.000 1.135 82 R CA 1.312 57.449 56.100 0.061 0.000 0.967 82 R CB -0.642 29.686 30.300 0.047 0.000 0.861 82 R HN 0.622 nan 8.270 nan 0.000 0.442 83 N N 1.115 119.864 118.700 0.082 0.000 2.520 83 N HA -0.090 4.650 4.740 0.000 0.000 0.185 83 N C 0.672 176.268 175.510 0.143 0.000 1.068 83 N CA 0.771 53.877 53.050 0.093 0.000 0.911 83 N CB -0.131 38.401 38.487 0.076 0.000 0.961 83 N HN 0.190 nan 8.380 nan 0.000 0.446 84 D N -0.214 120.293 120.400 0.179 0.000 2.347 84 D HA 0.008 4.648 4.640 0.000 0.000 0.215 84 D C -0.011 176.500 176.300 0.352 0.000 0.976 84 D CA 0.356 54.532 54.000 0.294 0.000 0.884 84 D CB -0.123 40.814 40.800 0.227 0.000 0.915 84 D HN -0.024 nan 8.370 nan 0.000 0.526 85 S N 0.361 116.202 115.700 0.235 0.000 2.544 85 S HA 0.449 4.919 4.470 0.000 0.000 0.290 85 S C 0.783 175.513 174.600 0.217 0.000 1.276 85 S CA 0.199 58.540 58.200 0.236 0.000 1.075 85 S CB 1.158 64.450 63.200 0.153 0.000 0.849 85 S HN 0.428 nan 8.310 nan 0.000 0.494 86 G N 1.999 110.957 108.800 0.263 0.000 2.344 86 G HA2 0.311 4.271 3.960 0.000 0.000 0.282 86 G HA3 0.311 4.271 3.960 0.000 0.000 0.282 86 G C -1.857 173.103 174.900 0.101 0.000 1.281 86 G CA -0.919 44.236 45.100 0.091 0.000 0.877 86 G HN 0.501 nan 8.290 nan 0.000 0.494 87 I N 0.648 121.158 120.570 -0.101 0.000 2.412 87 I HA 0.579 4.749 4.170 0.000 0.000 0.296 87 I C -0.881 175.111 176.117 -0.209 0.000 0.987 87 I CA -0.591 60.703 61.300 -0.011 0.000 1.180 87 I CB 1.132 39.132 38.000 0.001 0.000 1.340 87 I HN 0.501 nan 8.210 nan 0.000 0.455 88 Y N 5.699 126.079 120.300 0.134 0.000 2.570 88 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 88 Y C 0.045 175.959 175.900 0.023 0.000 1.014 88 Y CA -0.870 57.338 58.100 0.180 0.000 1.063 88 Y CB 2.329 41.066 38.460 0.461 0.000 1.272 88 Y HN 0.452 nan 8.280 nan 0.000 0.477 89 L N -0.186 121.005 121.223 -0.054 0.000 2.568 89 L HA 0.939 5.279 4.340 0.000 0.000 0.257 89 L C -1.286 175.166 176.870 -0.698 0.000 1.024 89 L CA -1.043 53.473 54.840 -0.540 0.000 0.854 89 L CB 1.909 43.848 42.059 -0.200 0.000 1.460 89 L HN 0.754 nan 8.230 nan 0.000 0.409 90 c N -0.548 117.554 118.600 -0.830 0.000 2.454 90 c HA 1.049 5.619 4.570 0.000 0.000 0.336 90 c C 0.445 174.410 174.090 -0.209 0.000 1.189 90 c CA 0.092 56.154 56.329 -0.445 0.000 1.877 90 c CB 0.452 42.691 42.510 -0.451 0.000 2.348 90 c HN 1.218 nan 8.230 nan 0.000 0.508 91 G N 0.226 108.958 108.800 -0.114 0.000 2.667 91 G HA2 0.899 4.859 3.960 0.000 0.000 0.298 91 G HA3 0.899 4.859 3.960 0.000 0.000 0.298 91 G C -1.246 173.630 174.900 -0.040 0.000 1.377 91 G CA -0.193 44.870 45.100 -0.061 0.000 0.964 91 G HN 1.705 nan 8.290 nan 0.000 0.493 92 A N 0.610 123.417 122.820 -0.021 0.000 2.475 92 A HA 0.874 5.195 4.320 0.000 0.000 0.301 92 A C -1.403 176.175 177.584 -0.009 0.000 1.059 92 A CA -0.614 51.418 52.037 -0.008 0.000 0.710 92 A CB 1.790 20.795 19.000 0.009 0.000 1.288 92 A HN 1.184 nan 8.150 nan 0.000 0.408 93 I N 0.785 121.345 120.570 -0.017 0.000 2.894 93 I HA 0.575 4.745 4.170 0.000 0.000 0.302 93 I C 0.254 176.335 176.117 -0.061 0.000 1.188 93 I CA -0.093 61.190 61.300 -0.028 0.000 1.014 93 I CB 2.455 40.443 38.000 -0.020 0.000 1.242 93 I HN 0.860 nan 8.210 nan 0.000 0.430 94 S N 5.302 120.954 115.700 -0.079 0.000 2.713 94 S HA 0.492 4.962 4.470 0.000 0.000 0.283 94 S C 0.364 174.877 174.600 -0.145 0.000 1.161 94 S CA -0.689 57.415 58.200 -0.160 0.000 0.999 94 S CB 1.384 64.463 63.200 -0.202 0.000 1.039 94 S HN 0.627 nan 8.310 nan 0.000 0.548 95 L N 0.512 121.597 121.223 -0.230 0.000 2.627 95 L HA 0.227 4.567 4.340 0.000 0.000 0.232 95 L C 0.463 177.290 176.870 -0.072 0.000 1.150 95 L CA 0.060 54.814 54.840 -0.143 0.000 0.917 95 L CB -0.781 41.194 42.059 -0.141 0.000 1.104 95 L HN 0.686 nan 8.230 nan 0.000 0.445 96 H N -0.339 118.710 119.070 -0.034 0.000 2.582 96 H HA 0.060 4.616 4.556 -0.000 0.000 0.345 96 H C -1.160 174.156 175.328 -0.021 0.000 1.104 96 H CA -1.745 54.286 56.048 -0.028 0.000 1.390 96 H CB 0.937 30.681 29.762 -0.031 0.000 1.461 96 H HN -0.125 nan 8.280 nan 0.000 0.551 97 P HA -0.214 nan 4.420 nan 0.000 0.218 97 P C -0.427 176.895 177.300 0.036 0.000 1.154 97 P CA 1.714 64.843 63.100 0.049 0.000 0.872 97 P CB 0.241 31.952 31.700 0.019 0.000 0.790 98 K N -0.305 120.118 120.400 0.038 0.000 2.419 98 K HA 0.599 4.919 4.320 0.000 0.000 0.244 98 K C -0.731 175.894 176.600 0.043 0.000 1.045 98 K CA -0.428 55.874 56.287 0.025 0.000 1.004 98 K CB 1.299 33.802 32.500 0.005 0.000 1.376 98 K HN -0.039 nan 8.250 nan 0.000 0.460 99 A N 3.107 125.949 122.820 0.038 0.000 2.356 99 A HA 0.466 4.786 4.320 0.000 0.000 0.310 99 A C -0.870 176.724 177.584 0.017 0.000 1.075 99 A CA -0.928 51.129 52.037 0.033 0.000 0.746 99 A CB 0.870 19.888 19.000 0.030 0.000 1.221 99 A HN 0.528 nan 8.150 nan 0.000 0.443 100 K N 1.912 122.321 120.400 0.015 0.000 2.130 100 K HA 0.529 4.849 4.320 0.000 0.000 0.268 100 K C -0.744 175.859 176.600 0.006 0.000 0.983 100 K CA -0.367 55.926 56.287 0.010 0.000 0.893 100 K CB 1.766 34.273 32.500 0.012 0.000 1.066 100 K HN 0.640 nan 8.250 nan 0.000 0.450 101 I N 2.708 123.279 120.570 0.002 0.000 2.587 101 I HA -0.033 4.137 4.170 0.000 0.000 0.284 101 I C 0.281 176.398 176.117 0.001 0.000 1.134 101 I CA 0.562 61.861 61.300 -0.002 0.000 1.410 101 I CB 0.221 38.218 38.000 -0.005 0.000 1.392 101 I HN 0.452 nan 8.210 nan 0.000 0.545 102 E N 6.630 126.831 120.200 0.001 0.000 2.183 102 E HA 0.451 4.801 4.350 0.000 0.000 0.271 102 E C -0.995 175.604 176.600 -0.003 0.000 0.919 102 E CA -0.678 55.726 56.400 0.007 0.000 0.781 102 E CB 1.920 31.630 29.700 0.018 0.000 1.140 102 E HN 0.526 nan 8.360 nan 0.000 0.402 103 E N 0.973 121.172 120.200 -0.002 0.000 2.288 103 E HA 0.273 4.623 4.350 0.000 0.000 0.268 103 E C -0.859 175.737 176.600 -0.005 0.000 0.885 103 E CA -0.737 55.651 56.400 -0.019 0.000 0.767 103 E CB 2.004 31.690 29.700 -0.024 0.000 1.220 103 E HN 0.501 nan 8.360 nan 0.000 0.427 104 S N 1.676 117.359 115.700 -0.028 0.000 2.632 104 S HA 0.432 4.902 4.470 0.000 0.000 0.267 104 S C -2.323 172.294 174.600 0.027 0.000 1.276 104 S CA -1.245 56.967 58.200 0.019 0.000 0.998 104 S CB 0.499 63.707 63.200 0.014 0.000 0.953 104 S HN 0.154 nan 8.310 nan 0.000 0.547 105 P HA 0.257 nan 4.420 nan 0.000 0.270 105 P C 0.399 177.768 177.300 0.115 0.000 1.227 105 P CA -0.065 63.091 63.100 0.093 0.000 0.788 105 P CB -0.118 31.655 31.700 0.122 0.000 0.926 106 G N -0.091 108.772 108.800 0.105 0.000 2.569 106 G HA2 0.488 4.448 3.960 0.000 0.000 0.249 106 G HA3 0.488 4.448 3.960 0.000 0.000 0.249 106 G C -0.905 174.119 174.900 0.206 0.000 1.216 106 G CA -0.072 45.105 45.100 0.129 0.000 0.845 106 G HN 0.626 nan 8.290 nan 0.000 0.568 107 A N 0.808 123.766 122.820 0.230 0.000 2.449 107 A HA 0.712 5.032 4.320 0.000 0.000 0.302 107 A C -0.492 177.214 177.584 0.202 0.000 1.048 107 A CA -0.648 51.489 52.037 0.165 0.000 0.708 107 A CB 1.767 20.697 19.000 -0.118 0.000 1.274 107 A HN 0.686 nan 8.150 nan 0.000 0.410 108 E N 1.308 121.712 120.200 0.339 0.000 2.175 108 E HA 0.527 4.877 4.350 0.000 0.000 0.278 108 E C -1.589 175.338 176.600 0.544 0.000 0.969 108 E CA -0.612 56.019 56.400 0.386 0.000 0.796 108 E CB 1.265 31.146 29.700 0.302 0.000 1.104 108 E HN 0.580 nan 8.360 nan 0.000 0.395 109 L N 5.121 126.685 121.223 0.570 0.000 2.307 109 L HA 0.452 4.792 4.340 0.000 0.000 0.284 109 L C -1.550 175.518 176.870 0.330 0.000 1.023 109 L CA -0.623 54.517 54.840 0.500 0.000 0.810 109 L CB 1.707 44.111 42.059 0.575 0.000 1.231 109 L HN 0.354 nan 8.230 nan 0.000 0.423 110 V N 5.804 125.863 119.914 0.242 0.000 2.444 110 V HA 0.473 4.593 4.120 0.000 0.000 0.294 110 V C -0.590 175.579 176.094 0.125 0.000 1.022 110 V CA -0.677 61.728 62.300 0.175 0.000 0.850 110 V CB 1.845 33.762 31.823 0.157 0.000 0.992 110 V HN 0.513 nan 8.190 nan 0.000 0.426 111 V N 4.680 124.659 119.914 0.108 0.000 2.347 111 V HA 0.486 4.606 4.120 0.000 0.000 0.280 111 V C 0.581 176.709 176.094 0.058 0.000 1.021 111 V CA -0.352 61.990 62.300 0.070 0.000 0.847 111 V CB 1.789 33.653 31.823 0.068 0.000 0.990 111 V HN 1.021 nan 8.190 nan 0.000 0.444 112 T N 1.160 115.740 114.554 0.043 0.000 2.912 112 T HA 0.493 4.843 4.350 0.000 0.000 0.280 112 T C -0.043 174.673 174.700 0.026 0.000 0.989 112 T CA -0.702 61.420 62.100 0.037 0.000 0.995 112 T CB 1.590 70.479 68.868 0.035 0.000 1.077 112 T HN 0.656 nan 8.240 nan 0.000 0.531 113 E N 1.507 121.721 120.200 0.024 0.000 2.392 113 E HA 0.151 4.501 4.350 0.000 0.000 0.264 113 E C 0.725 177.332 176.600 0.013 0.000 1.024 113 E CA -0.324 56.087 56.400 0.018 0.000 0.903 113 E CB 0.390 30.100 29.700 0.017 0.000 0.963 113 E HN 0.825 nan 8.360 nan 0.000 0.432 114 R N 0.000 120.505 120.500 0.009 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.103 56.100 0.005 0.000 0.921 114 R CB 0.000 30.303 30.300 0.005 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535