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 3f1g_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.673 176.600 0.122 0.000 0.988 11 K CA 0.000 56.343 56.287 0.094 0.000 0.838 11 K CB 0.000 32.545 32.500 0.075 0.000 1.064 12 R N 1.442 121.991 120.500 0.083 0.000 2.580 12 R HA 0.184 4.524 4.340 0.000 0.000 0.267 12 R C -0.714 175.635 176.300 0.082 0.000 1.125 12 R CA -0.189 55.951 56.100 0.067 0.000 1.188 12 R CB 0.709 31.031 30.300 0.037 0.000 1.155 12 R HN 0.013 nan 8.270 nan 0.000 0.586 13 Q N 0.845 120.676 119.800 0.051 0.000 2.271 13 Q HA 0.199 4.539 4.340 0.000 0.000 0.273 13 Q C -1.017 175.016 176.000 0.055 0.000 1.051 13 Q CA 0.190 56.028 55.803 0.057 0.000 0.901 13 Q CB 0.917 29.660 28.738 0.009 0.000 1.174 13 Q HN 0.366 nan 8.270 nan 0.000 0.385 14 V N -1.179 118.779 119.914 0.073 0.000 2.891 14 V HA 0.747 4.867 4.120 0.000 0.000 0.304 14 V C 0.211 176.339 176.094 0.056 0.000 1.171 14 V CA -0.505 61.828 62.300 0.055 0.000 0.943 14 V CB 1.537 33.391 31.823 0.051 0.000 1.037 14 V HN 0.600 nan 8.190 nan 0.000 0.427 15 A N 2.182 125.027 122.820 0.041 0.000 1.970 15 A HA 0.236 4.556 4.320 0.000 0.000 0.216 15 A C 1.439 179.042 177.584 0.032 0.000 1.170 15 A CA 1.408 53.467 52.037 0.036 0.000 0.645 15 A CB -0.169 18.847 19.000 0.027 0.000 0.816 15 A HN 1.139 nan 8.150 nan 0.000 0.447 16 S N -1.214 114.504 115.700 0.030 0.000 2.562 16 S HA 0.581 5.051 4.470 0.000 0.000 0.275 16 S C 0.210 174.829 174.600 0.032 0.000 1.281 16 S CA 0.193 58.409 58.200 0.026 0.000 1.045 16 S CB 0.930 64.144 63.200 0.022 0.000 0.962 16 S HN 1.042 nan 8.310 nan 0.000 0.503 17 G N 3.089 111.907 108.800 0.030 0.000 2.494 17 G HA2 0.587 4.547 3.960 0.000 0.000 0.308 17 G HA3 0.587 4.547 3.960 0.000 0.000 0.308 17 G C -2.024 172.897 174.900 0.036 0.000 1.263 17 G CA -0.884 44.239 45.100 0.038 0.000 0.840 17 G HN 0.703 nan 8.290 nan 0.000 0.479 18 R N -0.937 119.597 120.500 0.057 0.000 2.548 18 R HA 0.679 5.019 4.340 0.000 0.000 0.280 18 R C -0.845 175.514 176.300 0.098 0.000 1.061 18 R CA -0.526 55.605 56.100 0.053 0.000 0.915 18 R CB 2.361 32.705 30.300 0.074 0.000 1.210 18 R HN 0.873 nan 8.270 nan 0.000 0.442 19 A N 2.940 125.783 122.820 0.038 0.000 2.273 19 A HA 0.581 4.901 4.320 0.000 0.000 0.315 19 A C -1.327 176.287 177.584 0.050 0.000 1.256 19 A CA -0.487 51.600 52.037 0.083 0.000 0.851 19 A CB 0.350 19.375 19.000 0.041 0.000 1.172 19 A HN 0.608 nan 8.150 nan 0.000 0.508 20 Y N 1.662 121.975 120.300 0.022 0.000 2.323 20 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 20 Y C -0.070 175.854 175.900 0.041 0.000 1.092 20 Y CA -0.402 57.715 58.100 0.028 0.000 1.150 20 Y CB 1.399 39.876 38.460 0.028 0.000 1.200 20 Y HN 0.506 nan 8.280 nan 0.000 0.472 21 I N 3.032 123.694 120.570 0.153 0.000 2.355 21 I HA 0.182 4.352 4.170 0.000 0.000 0.288 21 I C -0.672 175.524 176.117 0.132 0.000 0.999 21 I CA -0.659 60.710 61.300 0.115 0.000 1.163 21 I CB 1.034 39.058 38.000 0.040 0.000 1.316 21 I HN 0.521 nan 8.210 nan 0.000 0.454 22 H N 5.876 124.972 119.070 0.044 0.000 2.661 22 H HA 0.776 5.332 4.556 -0.000 0.000 0.290 22 H C -0.695 174.619 175.328 -0.023 0.000 1.082 22 H CA -0.551 55.505 56.048 0.013 0.000 1.234 22 H CB 0.910 30.678 29.762 0.010 0.000 1.387 22 H HN 0.700 nan 8.280 nan 0.000 0.476 23 A N 4.681 127.290 122.820 -0.350 0.000 2.273 23 A HA 0.474 4.794 4.320 0.000 0.000 0.320 23 A C -0.008 177.294 177.584 -0.470 0.000 1.358 23 A CA -0.208 51.644 52.037 -0.308 0.000 0.910 23 A CB 0.026 18.895 19.000 -0.219 0.000 1.159 23 A HN 0.743 nan 8.150 nan 0.000 0.526 24 S N 1.712 117.185 115.700 -0.378 0.000 0.000 24 S HA 0.599 5.069 4.470 0.000 0.000 0.000 24 S C 0.428 174.800 174.600 -0.380 0.000 0.000 24 S CA -0.401 57.554 58.200 -0.408 0.000 0.000 24 S CB 0.352 63.487 63.200 -0.109 0.000 0.000 24 S HN 0.522 nan 8.310 nan 0.000 0.000 25 Y N 0.116 120.402 120.300 -0.024 0.000 2.517 25 Y HA 0.303 4.853 4.550 -0.000 0.000 0.281 25 Y C 2.003 177.901 175.900 -0.004 0.000 1.125 25 Y CA 0.314 58.405 58.100 -0.015 0.000 1.283 25 Y CB -0.656 37.796 38.460 -0.013 0.000 1.042 25 Y HN 0.619 nan 8.280 nan 0.000 0.547 26 N N -0.582 118.205 118.700 0.145 0.000 2.356 26 N HA 0.015 4.755 4.740 0.000 0.000 0.178 26 N C -0.024 175.524 175.510 0.063 0.000 1.075 26 N CA 0.158 53.265 53.050 0.095 0.000 0.889 26 N CB 0.339 38.883 38.487 0.095 0.000 0.999 26 N HN 0.125 nan 8.380 nan 0.000 0.464 27 N N -1.139 117.589 118.700 0.048 0.000 3.348 27 N HA 0.219 4.959 4.740 0.000 0.000 0.233 27 N C -2.089 173.440 175.510 0.032 0.000 1.440 27 N CA -0.244 52.834 53.050 0.047 0.000 0.887 27 N CB 1.372 39.904 38.487 0.074 0.000 1.410 27 N HN -0.267 nan 8.380 nan 0.000 0.502 28 T N 1.141 115.724 114.554 0.048 0.000 2.900 28 T HA 0.792 5.142 4.350 0.000 0.000 0.295 28 T C -0.856 173.906 174.700 0.103 0.000 1.044 28 T CA -0.560 61.571 62.100 0.051 0.000 0.995 28 T CB 0.731 69.604 68.868 0.009 0.000 1.072 28 T HN 0.535 nan 8.240 nan 0.000 0.473 29 I N -0.178 120.475 120.570 0.138 0.000 3.004 29 I HA 0.909 5.079 4.170 0.000 0.000 0.305 29 I C -1.606 174.606 176.117 0.158 0.000 1.312 29 I CA -1.326 60.069 61.300 0.159 0.000 0.992 29 I CB 2.137 40.233 38.000 0.160 0.000 1.282 29 I HN 0.560 nan 8.210 nan 0.000 0.449 30 V N 0.148 120.162 119.914 0.166 0.000 3.114 30 V HA 0.881 5.001 4.120 0.000 0.000 0.308 30 V C -0.672 175.531 176.094 0.182 0.000 1.168 30 V CA -0.475 61.918 62.300 0.155 0.000 1.015 30 V CB 1.558 33.447 31.823 0.109 0.000 1.050 30 V HN 1.043 nan 8.190 nan 0.000 0.433 31 T N 3.356 118.013 114.554 0.172 0.000 3.395 31 T HA 0.559 4.909 4.350 0.000 0.000 0.330 31 T C -0.964 173.824 174.700 0.146 0.000 1.076 31 T CA -0.492 61.708 62.100 0.167 0.000 1.070 31 T CB 0.795 69.737 68.868 0.124 0.000 1.119 31 T HN 0.993 nan 8.240 nan 0.000 0.462 32 I N 2.962 123.588 120.570 0.094 0.000 2.532 32 I HA 0.660 4.830 4.170 0.000 0.000 0.292 32 I C 0.479 176.631 176.117 0.057 0.000 1.014 32 I CA -0.545 60.799 61.300 0.074 0.000 1.340 32 I CB 0.907 38.915 38.000 0.013 0.000 1.422 32 I HN 0.618 nan 8.210 nan 0.000 0.528 33 T N 2.654 117.259 114.554 0.084 0.000 2.838 33 T HA 0.406 4.756 4.350 0.000 0.000 0.292 33 T C -0.876 173.862 174.700 0.064 0.000 1.113 33 T CA -0.510 61.630 62.100 0.067 0.000 1.008 33 T CB 1.767 70.690 68.868 0.091 0.000 1.259 33 T HN 0.828 nan 8.240 nan 0.000 0.520 34 D N 0.920 121.353 120.400 0.055 0.000 2.411 34 D HA 0.337 4.977 4.640 0.000 0.000 0.251 34 D C -1.922 174.413 176.300 0.059 0.000 1.201 34 D CA -1.884 52.149 54.000 0.054 0.000 0.996 34 D CB -0.131 40.698 40.800 0.050 0.000 1.101 34 D HN 0.187 nan 8.370 nan 0.000 0.504 35 P HA -0.054 nan 4.420 nan 0.000 0.225 35 P C 0.333 177.662 177.300 0.048 0.000 1.148 35 P CA 0.933 64.060 63.100 0.045 0.000 0.779 35 P CB 0.194 31.914 31.700 0.034 0.000 0.780 36 D N -1.815 118.612 120.400 0.044 0.000 2.305 36 D HA 0.107 4.747 4.640 0.000 0.000 0.206 36 D C 1.600 177.927 176.300 0.046 0.000 0.974 36 D CA 1.231 55.255 54.000 0.039 0.000 0.871 36 D CB -0.140 40.677 40.800 0.029 0.000 0.947 36 D HN 0.156 nan 8.370 nan 0.000 0.516 37 G N 0.741 109.574 108.800 0.055 0.000 2.148 37 G HA2 -0.193 3.767 3.960 0.000 0.000 0.157 37 G HA3 -0.193 3.767 3.960 0.000 0.000 0.157 37 G C -0.219 174.682 174.900 0.003 0.000 1.012 37 G CA -0.597 44.535 45.100 0.053 0.000 0.677 37 G HN 0.144 nan 8.290 nan 0.000 0.506 38 N N 2.122 120.830 118.700 0.012 0.000 2.500 38 N HA 0.378 5.118 4.740 0.000 0.000 0.236 38 N C -2.876 172.637 175.510 0.005 0.000 1.022 38 N CA -1.088 51.962 53.050 -0.000 0.000 0.935 38 N CB 1.599 40.093 38.487 0.011 0.000 1.147 38 N HN 0.092 nan 8.380 nan 0.000 0.512 39 P HA -0.007 nan 4.420 nan 0.000 0.264 39 P C 0.806 178.113 177.300 0.012 0.000 1.179 39 P CA 0.024 63.120 63.100 -0.005 0.000 0.763 39 P CB 0.884 32.571 31.700 -0.022 0.000 0.806 40 I N 0.048 120.609 120.570 -0.015 0.000 3.172 40 I HA 0.150 4.320 4.170 0.000 0.000 0.278 40 I C 0.678 176.684 176.117 -0.184 0.000 1.174 40 I CA 1.213 62.458 61.300 -0.093 0.000 1.445 40 I CB -0.580 37.324 38.000 -0.161 0.000 1.175 40 I HN 0.276 nan 8.210 nan 0.000 0.447 41 T N 1.989 116.479 114.554 -0.107 0.000 2.907 41 T HA 0.385 4.735 4.350 0.000 0.000 0.344 41 T C -1.780 172.950 174.700 0.050 0.000 1.675 41 T CA -0.654 61.379 62.100 -0.111 0.000 1.076 41 T CB 2.321 70.993 68.868 -0.327 0.000 1.483 41 T HN 0.323 nan 8.240 nan 0.000 0.487 42 W N 0.571 121.816 121.300 -0.091 0.000 3.040 42 W HA 0.883 5.543 4.660 0.000 0.000 0.344 42 W C -1.077 175.414 176.519 -0.047 0.000 1.201 42 W CA -1.031 56.278 57.345 -0.061 0.000 1.119 42 W CB 1.046 30.470 29.460 -0.059 0.000 1.478 42 W HN 0.810 nan 8.180 nan 0.000 0.586 43 S N 0.293 116.127 115.700 0.224 0.000 2.615 43 S HA 0.659 5.129 4.470 0.000 0.000 0.268 43 S C -1.066 173.699 174.600 0.274 0.000 1.146 43 S CA 0.251 58.453 58.200 0.003 0.000 0.818 43 S CB 1.055 64.186 63.200 -0.114 0.000 1.111 43 S HN 1.259 nan 8.310 nan 0.000 0.465 44 S N 0.153 115.956 115.700 0.171 0.000 2.694 44 S HA 0.606 5.076 4.470 0.000 0.000 0.273 44 S C 1.084 175.754 174.600 0.118 0.000 1.180 44 S CA 0.042 58.355 58.200 0.188 0.000 0.864 44 S CB 0.408 63.778 63.200 0.282 0.000 1.198 44 S HN 1.441 nan 8.310 nan 0.000 0.499 45 G N 0.493 109.368 108.800 0.125 0.000 2.421 45 G HA2 0.148 4.108 3.960 0.000 0.000 0.216 45 G HA3 0.148 4.108 3.960 0.000 0.000 0.216 45 G C 1.357 176.346 174.900 0.149 0.000 1.171 45 G CA 1.020 46.204 45.100 0.139 0.000 0.775 45 G HN 1.296 nan 8.290 nan 0.000 0.543 46 G N 0.466 109.346 108.800 0.132 0.000 2.402 46 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 46 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 46 G C 1.803 176.733 174.900 0.050 0.000 1.162 46 G CA 1.223 46.385 45.100 0.103 0.000 0.777 46 G HN 0.319 nan 8.290 nan 0.000 0.539 47 V N 1.738 121.683 119.914 0.051 0.000 2.324 47 V HA -0.228 3.892 4.120 0.000 0.000 0.250 47 V C 2.790 178.837 176.094 -0.077 0.000 1.060 47 V CA 1.339 63.614 62.300 -0.041 0.000 1.042 47 V CB -0.487 31.260 31.823 -0.127 0.000 0.650 47 V HN 0.250 nan 8.190 nan 0.000 0.450 48 I N 0.431 120.962 120.570 -0.064 0.000 2.142 48 I HA -0.067 4.103 4.170 0.000 0.000 0.240 48 I C 1.927 177.934 176.117 -0.183 0.000 1.078 48 I CA 2.187 63.418 61.300 -0.116 0.000 1.343 48 I CB -1.394 36.548 38.000 -0.096 0.000 1.046 48 I HN 0.546 nan 8.210 nan 0.000 0.405 49 G N -2.392 106.286 108.800 -0.202 0.000 4.199 49 G HA2 -0.058 3.902 3.960 0.000 0.000 0.220 49 G HA3 -0.058 3.902 3.960 0.000 0.000 0.220 49 G C -0.078 174.665 174.900 -0.261 0.000 0.841 49 G CA -0.573 44.379 45.100 -0.247 0.000 0.973 49 G HN 0.215 nan 8.290 nan 0.000 0.743 50 Y N 0.913 121.218 120.300 0.008 0.000 2.458 50 Y HA 0.716 5.266 4.550 0.000 0.000 0.322 50 Y C 0.727 176.643 175.900 0.026 0.000 1.259 50 Y CA -0.487 57.625 58.100 0.020 0.000 1.302 50 Y CB 1.333 39.806 38.460 0.020 0.000 1.314 50 Y HN -0.093 nan 8.280 nan 0.000 0.509 51 K N -0.201 120.345 120.400 0.244 0.000 2.502 51 K HA 0.511 4.831 4.320 0.000 0.000 0.257 51 K C 0.154 176.816 176.600 0.102 0.000 0.938 51 K CA -0.388 55.980 56.287 0.135 0.000 0.819 51 K CB 2.296 34.856 32.500 0.099 0.000 1.333 51 K HN 0.794 nan 8.250 nan 0.000 0.434 52 G N 1.420 110.265 108.800 0.074 0.000 2.793 52 G HA2 -0.411 3.549 3.960 0.000 0.000 0.334 52 G HA3 -0.411 3.549 3.960 0.000 0.000 0.334 52 G C 1.082 176.006 174.900 0.041 0.000 1.186 52 G CA 1.044 46.176 45.100 0.053 0.000 0.960 52 G HN 0.531 nan 8.290 nan 0.000 0.562 53 S N 0.975 116.690 115.700 0.025 0.000 2.336 53 S HA -0.008 4.462 4.470 0.000 0.000 0.216 53 S C 2.357 176.930 174.600 -0.044 0.000 1.032 53 S CA 1.496 59.696 58.200 0.000 0.000 0.973 53 S CB -0.288 62.910 63.200 -0.003 0.000 0.888 53 S HN 0.612 nan 8.310 nan 0.000 0.455 54 R N 2.024 122.467 120.500 -0.094 0.000 2.165 54 R HA -0.180 4.160 4.340 0.000 0.000 0.254 54 R C 1.937 178.067 176.300 -0.284 0.000 1.153 54 R CA 1.361 57.271 56.100 -0.316 0.000 0.971 54 R CB -0.859 29.116 30.300 -0.541 0.000 0.878 54 R HN 0.474 nan 8.270 nan 0.000 0.449 55 K N -0.099 120.258 120.400 -0.072 0.000 2.089 55 K HA -0.130 4.190 4.320 0.000 0.000 0.210 55 K C 2.062 178.654 176.600 -0.013 0.000 1.048 55 K CA 1.579 57.876 56.287 0.017 0.000 0.926 55 K CB -0.395 32.148 32.500 0.072 0.000 0.714 55 K HN 0.401 nan 8.250 nan 0.000 0.448 56 G N 0.991 109.779 108.800 -0.020 0.000 2.848 56 G HA2 -0.068 3.892 3.960 0.000 0.000 0.208 56 G HA3 -0.068 3.892 3.960 0.000 0.000 0.208 56 G C 0.227 175.109 174.900 -0.030 0.000 1.152 56 G CA 0.003 45.096 45.100 -0.012 0.000 0.789 56 G HN 0.145 nan 8.290 nan 0.000 0.531 57 T N 2.191 116.704 114.554 -0.069 0.000 2.918 57 T HA 0.216 4.566 4.350 0.000 0.000 0.302 57 T C -0.909 173.780 174.700 -0.018 0.000 1.045 57 T CA -0.929 61.136 62.100 -0.058 0.000 1.114 57 T CB 2.069 70.866 68.868 -0.118 0.000 0.965 57 T HN -0.045 nan 8.240 nan 0.000 0.540 58 P HA -0.166 nan 4.420 nan 0.000 0.216 58 P C 1.217 178.567 177.300 0.083 0.000 1.153 58 P CA 1.209 64.332 63.100 0.039 0.000 0.848 58 P CB -0.027 31.701 31.700 0.047 0.000 0.787 59 Y N 1.520 121.809 120.300 -0.017 0.000 2.200 59 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 59 Y C 2.574 178.508 175.900 0.057 0.000 1.137 59 Y CA 1.434 59.543 58.100 0.015 0.000 1.163 59 Y CB -1.250 37.219 38.460 0.014 0.000 0.988 59 Y HN -0.082 nan 8.280 nan 0.000 0.518 60 A N 0.521 123.277 122.820 -0.107 0.000 1.933 60 A HA -0.103 4.217 4.320 0.000 0.000 0.218 60 A C 2.438 179.994 177.584 -0.047 0.000 1.175 60 A CA 1.927 53.924 52.037 -0.067 0.000 0.628 60 A CB -1.442 17.493 19.000 -0.108 0.000 0.814 60 A HN 0.603 nan 8.150 nan 0.000 0.444 61 A N -0.695 122.104 122.820 -0.035 0.000 1.930 61 A HA -0.178 4.142 4.320 0.000 0.000 0.217 61 A C 2.175 179.740 177.584 -0.032 0.000 1.175 61 A CA 1.730 53.758 52.037 -0.015 0.000 0.627 61 A CB -0.584 18.413 19.000 -0.005 0.000 0.815 61 A HN 0.698 nan 8.150 nan 0.000 0.443 62 Q N 0.087 119.858 119.800 -0.048 0.000 1.956 62 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 62 Q C 2.014 177.964 176.000 -0.083 0.000 0.998 62 Q CA 2.175 57.953 55.803 -0.041 0.000 0.855 62 Q CB -0.405 28.337 28.738 0.008 0.000 0.928 62 Q HN 0.637 nan 8.270 nan 0.000 0.418 63 L N 0.388 121.496 121.223 -0.192 0.000 2.021 63 L HA -0.269 4.071 4.340 0.000 0.000 0.215 63 L C 2.702 179.518 176.870 -0.091 0.000 1.074 63 L CA 1.418 56.158 54.840 -0.167 0.000 0.760 63 L CB -1.095 40.811 42.059 -0.255 0.000 0.889 63 L HN 0.411 nan 8.230 nan 0.000 0.433 64 A N 0.225 123.006 122.820 -0.066 0.000 1.877 64 A HA -0.153 4.167 4.320 0.000 0.000 0.216 64 A C 2.609 180.180 177.584 -0.021 0.000 1.186 64 A CA 1.899 53.917 52.037 -0.031 0.000 0.620 64 A CB -0.750 18.256 19.000 0.010 0.000 0.822 64 A HN 0.425 nan 8.150 nan 0.000 0.443 65 A N -0.298 122.515 122.820 -0.013 0.000 1.917 65 A HA -0.101 4.219 4.320 0.000 0.000 0.219 65 A C 2.207 179.783 177.584 -0.013 0.000 1.182 65 A CA 1.665 53.701 52.037 -0.002 0.000 0.633 65 A CB -0.608 18.393 19.000 0.002 0.000 0.819 65 A HN 0.495 nan 8.150 nan 0.000 0.448 66 L N -0.918 120.292 121.223 -0.023 0.000 1.973 66 L HA -0.166 4.174 4.340 0.000 0.000 0.208 66 L C 2.515 179.363 176.870 -0.037 0.000 1.073 66 L CA 1.575 56.401 54.840 -0.024 0.000 0.746 66 L CB -0.776 41.269 42.059 -0.023 0.000 0.891 66 L HN 0.361 nan 8.230 nan 0.000 0.433 67 D N 0.297 120.666 120.400 -0.053 0.000 2.191 67 D HA -0.246 4.394 4.640 0.000 0.000 0.195 67 D C 2.022 178.273 176.300 -0.082 0.000 1.003 67 D CA 1.714 55.670 54.000 -0.073 0.000 0.867 67 D CB 0.188 40.930 40.800 -0.096 0.000 0.926 67 D HN 0.326 nan 8.370 nan 0.000 0.450 68 A N 0.470 123.251 122.820 -0.066 0.000 1.855 68 A HA 0.065 4.385 4.320 0.000 0.000 0.215 68 A C 2.420 179.972 177.584 -0.054 0.000 1.191 68 A CA 2.530 54.530 52.037 -0.062 0.000 0.613 68 A CB -0.926 18.065 19.000 -0.015 0.000 0.829 68 A HN 0.316 nan 8.150 nan 0.000 0.442 69 A N -0.233 122.569 122.820 -0.031 0.000 1.897 69 A HA -0.076 4.244 4.320 0.000 0.000 0.215 69 A C 2.103 179.675 177.584 -0.021 0.000 1.181 69 A CA 1.815 53.840 52.037 -0.021 0.000 0.620 69 A CB -0.474 18.522 19.000 -0.007 0.000 0.821 69 A HN 0.574 nan 8.150 nan 0.000 0.443 70 K N 0.363 120.749 120.400 -0.023 0.000 2.000 70 K HA -0.275 4.045 4.320 0.000 0.000 0.218 70 K C 1.918 178.511 176.600 -0.011 0.000 1.053 70 K CA 2.172 58.450 56.287 -0.015 0.000 0.946 70 K CB -0.346 32.141 32.500 -0.023 0.000 0.723 70 K HN 0.406 nan 8.250 nan 0.000 0.446 71 K N -0.039 120.338 120.400 -0.040 0.000 2.127 71 K HA -0.201 4.119 4.320 0.000 0.000 0.208 71 K C 2.187 178.758 176.600 -0.048 0.000 1.047 71 K CA 1.591 57.851 56.287 -0.046 0.000 0.927 71 K CB -0.243 32.181 32.500 -0.126 0.000 0.716 71 K HN 0.359 nan 8.250 nan 0.000 0.450 72 A N 1.150 123.925 122.820 -0.076 0.000 1.872 72 A HA -0.107 4.213 4.320 0.000 0.000 0.214 72 A C 2.117 179.723 177.584 0.036 0.000 1.187 72 A CA 1.263 53.252 52.037 -0.081 0.000 0.614 72 A CB -0.397 18.565 19.000 -0.063 0.000 0.826 72 A HN 0.168 nan 8.150 nan 0.000 0.442 73 M N -0.306 119.319 119.600 0.041 0.000 2.202 73 M HA -0.180 4.300 4.480 0.000 0.000 0.262 73 M C 2.449 178.807 176.300 0.096 0.000 1.063 73 M CA 1.217 56.552 55.300 0.058 0.000 1.097 73 M CB -0.459 32.162 32.600 0.034 0.000 1.382 73 M HN 0.513 nan 8.290 nan 0.000 0.413 74 A N -0.236 122.665 122.820 0.134 0.000 1.908 74 A HA -0.195 4.125 4.320 0.000 0.000 0.218 74 A C 1.539 179.242 177.584 0.197 0.000 1.181 74 A CA 1.539 53.672 52.037 0.160 0.000 0.627 74 A CB -1.044 18.076 19.000 0.201 0.000 0.818 74 A HN 0.510 nan 8.150 nan 0.000 0.445 75 Y N -0.375 119.923 120.300 -0.003 0.000 2.619 75 Y HA 0.283 4.833 4.550 0.000 0.000 0.308 75 Y C 1.934 177.837 175.900 0.004 0.000 1.192 75 Y CA 0.159 58.260 58.100 0.001 0.000 1.319 75 Y CB -0.675 37.788 38.460 0.005 0.000 1.030 75 Y HN 0.502 nan 8.280 nan 0.000 0.517 76 G N -0.502 108.381 108.800 0.138 0.000 2.175 76 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 76 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 76 G C 0.407 175.350 174.900 0.072 0.000 0.982 76 G CA 0.093 45.240 45.100 0.078 0.000 0.641 76 G HN 0.263 nan 8.290 nan 0.000 0.527 77 M N 0.842 120.494 119.600 0.086 0.000 2.250 77 M HA 0.486 4.966 4.480 0.000 0.000 0.337 77 M C 1.187 177.510 176.300 0.039 0.000 1.161 77 M CA 1.527 56.860 55.300 0.056 0.000 1.088 77 M CB 0.547 33.173 32.600 0.044 0.000 1.639 77 M HN 0.367 nan 8.290 nan 0.000 0.447 78 Q N 1.048 120.866 119.800 0.029 0.000 2.452 78 Q HA 0.199 4.539 4.340 0.000 0.000 0.190 78 Q C -0.426 175.583 176.000 0.016 0.000 0.710 78 Q CA -0.052 55.764 55.803 0.021 0.000 0.917 78 Q CB 0.550 29.300 28.738 0.020 0.000 1.282 78 Q HN 0.731 nan 8.270 nan 0.000 0.447 79 S N 1.746 117.455 115.700 0.016 0.000 2.438 79 S HA 0.518 4.988 4.470 0.000 0.000 0.293 79 S C -0.596 174.011 174.600 0.011 0.000 1.141 79 S CA -0.556 57.651 58.200 0.012 0.000 1.080 79 S CB 0.927 64.133 63.200 0.010 0.000 0.978 79 S HN 0.197 nan 8.310 nan 0.000 0.479 80 V N 2.399 122.316 119.914 0.006 0.000 2.638 80 V HA 0.671 4.791 4.120 0.000 0.000 0.306 80 V C -1.249 174.839 176.094 -0.010 0.000 1.052 80 V CA -1.037 61.265 62.300 0.003 0.000 0.885 80 V CB 1.776 33.604 31.823 0.007 0.000 0.999 80 V HN 0.700 nan 8.190 nan 0.000 0.424 81 D N 3.560 123.948 120.400 -0.020 0.000 2.255 81 D HA 0.617 5.257 4.640 0.000 0.000 0.249 81 D C -0.224 176.030 176.300 -0.077 0.000 1.078 81 D CA -0.048 53.926 54.000 -0.045 0.000 0.896 81 D CB 1.986 42.756 40.800 -0.049 0.000 1.194 81 D HN 0.573 nan 8.370 nan 0.000 0.429 82 V N 2.915 122.777 119.914 -0.087 0.000 2.547 82 V HA 0.487 4.607 4.120 0.000 0.000 0.299 82 V C -0.093 175.901 176.094 -0.166 0.000 1.040 82 V CA -0.657 61.578 62.300 -0.109 0.000 0.913 82 V CB 1.439 33.226 31.823 -0.061 0.000 0.992 82 V HN 0.443 nan 8.190 nan 0.000 0.449 83 I N 5.225 125.649 120.570 -0.244 0.000 2.500 83 I HA 0.440 4.610 4.170 0.000 0.000 0.286 83 I C -0.413 175.613 176.117 -0.152 0.000 1.063 83 I CA -0.800 60.336 61.300 -0.274 0.000 1.062 83 I CB 2.043 39.695 38.000 -0.581 0.000 1.223 83 I HN 0.466 nan 8.210 nan 0.000 0.435 84 V N 3.437 123.303 119.914 -0.080 0.000 2.713 84 V HA 0.730 4.850 4.120 0.000 0.000 0.307 84 V C -0.255 175.829 176.094 -0.017 0.000 1.052 84 V CA -0.650 61.630 62.300 -0.035 0.000 0.967 84 V CB 1.756 33.555 31.823 -0.040 0.000 1.019 84 V HN 0.793 nan 8.190 nan 0.000 0.459 85 R N 1.673 122.163 120.500 -0.017 0.000 2.518 85 R HA 0.679 5.019 4.340 0.000 0.000 0.287 85 R C -0.097 176.119 176.300 -0.140 0.000 1.135 85 R CA 0.148 56.228 56.100 -0.033 0.000 0.967 85 R CB 1.799 32.128 30.300 0.048 0.000 1.212 85 R HN 1.665 nan 8.270 nan 0.000 0.422 86 G N 0.095 108.807 108.800 -0.147 0.000 2.331 86 G HA2 -0.029 3.931 3.960 0.000 0.000 0.402 86 G HA3 -0.029 3.931 3.960 0.000 0.000 0.402 86 G C -0.302 174.474 174.900 -0.205 0.000 1.275 86 G CA -0.266 44.691 45.100 -0.239 0.000 1.003 86 G HN 0.388 nan 8.290 nan 0.000 0.500 87 T N -0.193 114.167 114.554 -0.324 0.000 3.488 87 T HA 0.505 4.855 4.350 0.000 0.000 0.312 87 T C 0.904 175.404 174.700 -0.332 0.000 0.931 87 T CA 0.684 62.643 62.100 -0.236 0.000 0.982 87 T CB 0.565 69.382 68.868 -0.085 0.000 1.198 87 T HN 1.575 nan 8.240 nan 0.000 0.545 88 G N 0.835 109.370 108.800 -0.441 0.000 2.594 88 G HA2 0.477 4.437 3.960 0.000 0.000 0.243 88 G HA3 0.477 4.437 3.960 0.000 0.000 0.243 88 G C 0.866 175.682 174.900 -0.140 0.000 1.229 88 G CA -0.207 44.683 45.100 -0.350 0.000 0.843 88 G HN 0.410 nan 8.290 nan 0.000 0.578 89 A N 0.366 123.147 122.820 -0.065 0.000 2.233 89 A HA 0.406 4.726 4.320 0.000 0.000 0.230 89 A C 1.685 179.254 177.584 -0.025 0.000 1.347 89 A CA 0.968 52.992 52.037 -0.023 0.000 1.087 89 A CB -0.497 18.506 19.000 0.007 0.000 0.871 89 A HN 1.164 nan 8.150 nan 0.000 0.519 90 G N -1.512 107.261 108.800 -0.046 0.000 2.989 90 G HA2 0.085 4.045 3.960 0.000 0.000 0.221 90 G HA3 0.085 4.045 3.960 0.000 0.000 0.221 90 G C 1.246 176.126 174.900 -0.034 0.000 1.050 90 G CA 0.414 45.497 45.100 -0.029 0.000 0.913 90 G HN 0.428 nan 8.290 nan 0.000 0.587 91 R N 1.255 121.721 120.500 -0.057 0.000 2.179 91 R HA -0.244 4.096 4.340 0.000 0.000 0.238 91 R C 2.430 178.711 176.300 -0.032 0.000 1.119 91 R CA 2.719 58.785 56.100 -0.057 0.000 0.915 91 R CB -0.050 30.207 30.300 -0.071 0.000 0.870 91 R HN 0.392 nan 8.270 nan 0.000 0.432 92 E N 0.066 120.253 120.200 -0.022 0.000 2.152 92 E HA -0.151 4.199 4.350 0.000 0.000 0.192 92 E C 2.007 178.605 176.600 -0.003 0.000 0.983 92 E CA 0.785 57.178 56.400 -0.012 0.000 0.818 92 E CB -0.435 29.261 29.700 -0.007 0.000 0.758 92 E HN 0.311 nan 8.360 nan 0.000 0.467 93 Q N 0.660 120.461 119.800 0.001 0.000 2.061 93 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 93 Q C 2.297 178.302 176.000 0.009 0.000 0.984 93 Q CA 1.927 57.737 55.803 0.012 0.000 0.846 93 Q CB -0.672 28.079 28.738 0.020 0.000 0.902 93 Q HN 0.424 nan 8.270 nan 0.000 0.421 94 A N 0.958 123.780 122.820 0.003 0.000 1.892 94 A HA -0.224 4.096 4.320 0.000 0.000 0.218 94 A C 2.204 179.791 177.584 0.004 0.000 1.188 94 A CA 1.647 53.687 52.037 0.005 0.000 0.631 94 A CB -0.878 18.126 19.000 0.006 0.000 0.822 94 A HN 0.377 nan 8.150 nan 0.000 0.447 95 I N -1.360 119.209 120.570 -0.001 0.000 2.091 95 I HA -0.310 3.860 4.170 0.000 0.000 0.239 95 I C 2.807 178.925 176.117 0.001 0.000 1.061 95 I CA 1.514 62.812 61.300 -0.003 0.000 1.317 95 I CB -0.432 37.563 38.000 -0.008 0.000 1.031 95 I HN 0.230 nan 8.210 nan 0.000 0.401 96 R N 0.877 121.380 120.500 0.005 0.000 2.113 96 R HA -0.201 4.139 4.340 0.000 0.000 0.244 96 R C 2.305 178.612 176.300 0.012 0.000 1.142 96 R CA 1.909 58.015 56.100 0.009 0.000 0.953 96 R CB -1.153 29.156 30.300 0.015 0.000 0.860 96 R HN 0.481 nan 8.270 nan 0.000 0.438 97 A N 1.026 123.854 122.820 0.013 0.000 1.908 97 A HA -0.111 4.209 4.320 0.000 0.000 0.218 97 A C 2.237 179.826 177.584 0.008 0.000 1.181 97 A CA 1.175 53.220 52.037 0.013 0.000 0.627 97 A CB -0.632 18.373 19.000 0.009 0.000 0.818 97 A HN 0.280 nan 8.150 nan 0.000 0.445 98 L N -0.109 121.118 121.223 0.006 0.000 2.642 98 L HA -0.183 4.157 4.340 0.000 0.000 0.236 98 L C 2.317 179.189 176.870 0.004 0.000 1.169 98 L CA 0.426 55.269 54.840 0.004 0.000 0.851 98 L CB -0.542 41.518 42.059 0.003 0.000 0.968 98 L HN 0.527 nan 8.230 nan 0.000 0.453 99 Q N 0.205 120.008 119.800 0.005 0.000 1.994 99 Q HA 0.048 4.388 4.340 0.000 0.000 0.197 99 Q C 2.301 178.305 176.000 0.007 0.000 0.981 99 Q CA 1.267 57.073 55.803 0.005 0.000 0.838 99 Q CB -0.619 28.123 28.738 0.006 0.000 0.904 99 Q HN 0.346 nan 8.270 nan 0.000 0.460 100 A N 1.980 124.806 122.820 0.010 0.000 2.259 100 A HA -0.109 4.211 4.320 0.000 0.000 0.212 100 A C 2.165 179.754 177.584 0.010 0.000 1.178 100 A CA 1.362 53.406 52.037 0.011 0.000 0.734 100 A CB -0.732 18.277 19.000 0.015 0.000 0.774 100 A HN 0.465 nan 8.150 nan 0.000 0.481 101 S N -1.350 114.355 115.700 0.008 0.000 2.419 101 S HA 0.178 4.648 4.470 0.000 0.000 0.233 101 S C 1.652 176.256 174.600 0.006 0.000 1.016 101 S CA 1.252 59.456 58.200 0.005 0.000 0.974 101 S CB -0.693 62.509 63.200 0.004 0.000 0.786 101 S HN 1.935 nan 8.310 nan 0.000 0.492 102 G N 0.432 109.236 108.800 0.007 0.000 2.141 102 G HA2 -0.163 3.797 3.960 0.000 0.000 0.242 102 G HA3 -0.163 3.797 3.960 0.000 0.000 0.242 102 G C -0.146 174.759 174.900 0.008 0.000 0.982 102 G CA 0.132 45.237 45.100 0.008 0.000 0.662 102 G HN 0.436 nan 8.290 nan 0.000 0.527 103 L N 0.274 121.501 121.223 0.007 0.000 2.343 103 L HA 0.549 4.889 4.340 0.000 0.000 0.275 103 L C 0.835 177.708 176.870 0.006 0.000 1.056 103 L CA -0.699 54.145 54.840 0.008 0.000 0.804 103 L CB 1.490 43.553 42.059 0.007 0.000 1.203 103 L HN 0.373 nan 8.230 nan 0.000 0.440 104 Q N 1.629 121.433 119.800 0.006 0.000 2.300 104 Q HA 0.114 4.454 4.340 0.000 0.000 0.262 104 Q C 0.187 176.187 176.000 0.001 0.000 1.109 104 Q CA -0.133 55.673 55.803 0.004 0.000 0.905 104 Q CB 0.593 29.334 28.738 0.005 0.000 1.280 104 Q HN 0.439 nan 8.270 nan 0.000 0.426 105 V N 2.194 122.107 119.914 -0.001 0.000 3.387 105 V HA 0.003 4.123 4.120 0.000 0.000 0.353 105 V C 1.599 177.688 176.094 -0.009 0.000 1.193 105 V CA 0.435 62.731 62.300 -0.006 0.000 1.379 105 V CB -1.361 30.458 31.823 -0.006 0.000 1.157 105 V HN 0.928 nan 8.190 nan 0.000 0.431 106 K N 1.944 122.339 120.400 -0.007 0.000 2.248 106 K HA -0.326 3.994 4.320 0.000 0.000 0.216 106 K C 0.884 177.476 176.600 -0.013 0.000 0.902 106 K CA 2.783 59.065 56.287 -0.009 0.000 0.975 106 K CB -0.250 32.245 32.500 -0.008 0.000 1.016 106 K HN 0.927 nan 8.250 nan 0.000 0.508 107 S N -1.270 114.418 115.700 -0.021 0.000 2.543 107 S HA 0.504 4.974 4.470 0.000 0.000 0.273 107 S C -0.631 173.947 174.600 -0.037 0.000 1.152 107 S CA -1.219 56.965 58.200 -0.025 0.000 0.910 107 S CB 1.325 64.510 63.200 -0.024 0.000 1.105 107 S HN 0.214 nan 8.310 nan 0.000 0.465 108 I N 2.337 122.886 120.570 -0.035 0.000 2.428 108 I HA 0.705 4.875 4.170 0.000 0.000 0.296 108 I C -0.810 175.279 176.117 -0.047 0.000 0.985 108 I CA -1.089 60.184 61.300 -0.044 0.000 1.260 108 I CB 1.860 39.840 38.000 -0.033 0.000 1.389 108 I HN 0.531 nan 8.210 nan 0.000 0.484 109 V N 3.644 123.520 119.914 -0.062 0.000 2.777 109 V HA 0.214 4.334 4.120 0.000 0.000 0.306 109 V C -0.927 175.133 176.094 -0.058 0.000 1.112 109 V CA -0.722 61.544 62.300 -0.057 0.000 0.917 109 V CB 2.250 34.033 31.823 -0.068 0.000 1.018 109 V HN 0.647 nan 8.190 nan 0.000 0.426 110 D N 2.794 123.171 120.400 -0.039 0.000 2.249 110 D HA 0.374 5.014 4.640 0.000 0.000 0.246 110 D C -0.470 175.816 176.300 -0.023 0.000 1.114 110 D CA 0.124 54.105 54.000 -0.032 0.000 0.854 110 D CB 1.665 42.452 40.800 -0.022 0.000 1.132 110 D HN 0.637 nan 8.370 nan 0.000 0.461 111 D N 2.808 123.197 120.400 -0.019 0.000 2.945 111 D HA 0.065 4.705 4.640 0.000 0.000 0.366 111 D C -0.740 175.568 176.300 0.014 0.000 1.352 111 D CA -0.363 53.637 54.000 -0.000 0.000 0.810 111 D CB 0.050 40.851 40.800 0.001 0.000 1.170 111 D HN 0.156 nan 8.370 nan 0.000 0.461 112 T N 3.537 118.093 114.554 0.004 0.000 2.793 112 T HA 0.156 4.506 4.350 0.000 0.000 0.289 112 T C -2.075 172.632 174.700 0.011 0.000 0.956 112 T CA -0.645 61.458 62.100 0.004 0.000 1.177 112 T CB 0.879 69.741 68.868 -0.010 0.000 0.897 112 T HN 0.252 nan 8.240 nan 0.000 0.533 113 P HA 0.237 nan 4.420 nan 0.000 0.266 113 P C -0.758 176.542 177.300 0.000 0.000 1.193 113 P CA -0.200 62.905 63.100 0.008 0.000 0.770 113 P CB 0.712 32.423 31.700 0.019 0.000 0.836 114 V N 3.391 123.292 119.914 -0.022 0.000 2.903 114 V HA 0.329 4.449 4.120 0.000 0.000 0.289 114 V C -2.531 173.515 176.094 -0.079 0.000 1.355 114 V CA -1.257 61.032 62.300 -0.020 0.000 0.953 114 V CB 1.977 33.809 31.823 0.014 0.000 1.102 114 V HN 0.649 nan 8.190 nan 0.000 0.435 115 P HA 0.494 nan 4.420 nan 0.000 0.276 115 P C -0.758 176.506 177.300 -0.060 0.000 1.252 115 P CA -0.230 62.800 63.100 -0.117 0.000 0.802 115 P CB 0.660 32.339 31.700 -0.036 0.000 1.035 116 H N 0.536 119.611 119.070 0.009 0.000 2.713 116 H HA 0.233 4.789 4.556 -0.000 0.000 0.294 116 H C 0.027 175.359 175.328 0.006 0.000 1.366 116 H CA -0.555 55.498 56.048 0.007 0.000 1.139 116 H CB -1.514 28.252 29.762 0.006 0.000 1.487 116 H HN 0.510 nan 8.280 nan 0.000 0.504 117 N N 0.342 119.102 118.700 0.101 0.000 2.438 117 N HA -0.172 4.568 4.740 0.000 0.000 0.295 117 N C 0.557 176.094 175.510 0.045 0.000 1.416 117 N CA 0.568 53.652 53.050 0.058 0.000 0.646 117 N CB -0.137 38.381 38.487 0.052 0.000 0.955 117 N HN 0.743 nan 8.380 nan 0.000 0.502 118 G N 0.659 109.474 108.800 0.026 0.000 3.198 118 G HA2 0.070 4.030 3.960 0.000 0.000 0.212 118 G HA3 0.070 4.030 3.960 0.000 0.000 0.212 118 G C -0.086 174.820 174.900 0.010 0.000 1.467 118 G CA 0.149 45.260 45.100 0.018 0.000 0.740 118 G HN 0.578 nan 8.290 nan 0.000 0.930 119 C N 2.626 121.929 119.300 0.005 0.000 2.394 119 C HA 0.601 5.061 4.460 0.000 0.000 0.362 119 C C 0.991 175.984 174.990 0.005 0.000 1.268 119 C CA -0.666 58.353 59.018 0.003 0.000 1.828 119 C CB -0.172 27.567 27.740 -0.000 0.000 2.442 119 C HN 0.427 nan 8.230 nan 0.000 0.549 120 R N 3.734 124.236 120.500 0.004 0.000 2.458 120 R HA 0.190 4.530 4.340 0.000 0.000 0.303 120 R C -1.818 174.483 176.300 0.003 0.000 1.013 120 R CA -0.586 55.517 56.100 0.004 0.000 1.026 120 R CB 0.274 30.576 30.300 0.003 0.000 0.948 120 R HN 0.569 nan 8.270 nan 0.000 0.417 121 P HA 0.076 nan 4.420 nan 0.000 0.275 121 P C -0.903 176.398 177.300 0.000 0.000 1.266 121 P CA -0.559 62.542 63.100 0.003 0.000 0.793 121 P CB 0.524 32.225 31.700 0.002 0.000 1.074 122 K N 0.853 121.253 120.400 0.000 0.000 2.380 122 K HA -0.023 4.297 4.320 0.000 0.000 0.267 122 K C 1.425 178.021 176.600 -0.006 0.000 0.990 122 K CA -0.190 56.096 56.287 -0.002 0.000 0.946 122 K CB 0.326 32.825 32.500 -0.002 0.000 0.937 122 K HN 0.215 nan 8.250 nan 0.000 0.491 123 K N 1.895 122.291 120.400 -0.007 0.000 2.228 123 K HA -0.168 4.152 4.320 0.000 0.000 0.205 123 K C 0.623 177.215 176.600 -0.013 0.000 1.045 123 K CA 1.439 57.721 56.287 -0.008 0.000 0.931 123 K CB 0.111 32.606 32.500 -0.007 0.000 0.727 123 K HN 0.390 nan 8.250 nan 0.000 0.458 124 K N 0.000 120.390 120.400 -0.017 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 124 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543