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 3f1z_1_C DATA FIRST_RESID 36 DATA SEQUENCE QPGDDAVASX QTYSVAQFLQ PFTLNPAKAS SDYLGKWVKV RGVIVDIRRK DATA SEQUENCE SGIAGSYYFI VTXRDEQNKT DKRLTFNFGS HNSADVEALS NGSVATIVGQ DATA SEQUENCE VHQVQDSTIP TLQNPKVVK 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.762 176.000 -0.397 0.000 1.003 36 Q CA 0.000 55.672 55.803 -0.218 0.000 1.022 36 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 37 P HA 0.631 nan 4.420 nan 0.000 0.288 37 P C 0.011 177.130 177.300 -0.301 0.000 1.267 37 P CA -0.324 62.494 63.100 -0.469 0.000 0.815 37 P CB 1.371 32.716 31.700 -0.592 0.000 0.989 38 G N 1.118 109.810 108.800 -0.179 0.000 2.634 38 G HA2 0.019 3.979 3.960 -0.000 0.000 0.255 38 G HA3 0.019 3.979 3.960 -0.000 0.000 0.255 38 G C 0.519 175.360 174.900 -0.099 0.000 1.205 38 G CA -0.408 44.623 45.100 -0.114 0.000 0.884 38 G HN 0.463 nan 8.290 nan 0.000 0.549 39 D N -0.432 119.928 120.400 -0.067 0.000 2.182 39 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 39 D C 1.816 178.092 176.300 -0.041 0.000 0.986 39 D CA 1.373 55.344 54.000 -0.049 0.000 0.847 39 D CB 0.009 40.790 40.800 -0.033 0.000 0.942 39 D HN 0.517 nan 8.370 nan 0.000 0.467 40 D N 0.665 121.042 120.400 -0.039 0.000 2.084 40 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 40 D C 2.016 178.297 176.300 -0.032 0.000 0.985 40 D CA 1.821 55.804 54.000 -0.029 0.000 0.826 40 D CB -0.235 40.550 40.800 -0.025 0.000 0.978 40 D HN 0.051 nan 8.370 nan 0.000 0.456 41 A N 0.040 122.832 122.820 -0.046 0.000 1.948 41 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 41 A C 2.601 180.161 177.584 -0.041 0.000 1.177 41 A CA 1.891 53.900 52.037 -0.047 0.000 0.636 41 A CB -0.876 18.078 19.000 -0.077 0.000 0.815 41 A HN 0.245 nan 8.150 nan 0.000 0.449 42 V N -0.393 119.487 119.914 -0.055 0.000 2.307 42 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 42 V C 3.068 179.158 176.094 -0.007 0.000 1.045 42 V CA 1.828 64.108 62.300 -0.034 0.000 1.024 42 V CB -1.236 30.558 31.823 -0.048 0.000 0.651 42 V HN 0.624 nan 8.190 nan 0.000 0.449 43 A N -0.510 122.302 122.820 -0.012 0.000 1.948 43 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 43 A C 1.754 179.340 177.584 0.003 0.000 1.177 43 A CA 1.874 53.909 52.037 -0.003 0.000 0.636 43 A CB -0.408 18.588 19.000 -0.008 0.000 0.815 43 A HN 0.540 nan 8.150 nan 0.000 0.449 47 T N 2.775 117.342 114.554 0.022 0.000 2.780 47 T HA 0.395 4.745 4.350 -0.000 0.000 0.294 47 T C -0.982 173.763 174.700 0.075 0.000 0.949 47 T CA -0.008 62.139 62.100 0.079 0.000 1.074 47 T CB 0.036 68.942 68.868 0.064 0.000 0.910 47 T HN 0.329 nan 8.240 nan 0.000 0.501 48 Y N 1.787 122.121 120.300 0.055 0.000 2.320 48 Y HA 0.406 4.956 4.550 -0.000 0.000 0.324 48 Y C 1.275 177.224 175.900 0.082 0.000 1.190 48 Y CA -0.619 57.530 58.100 0.083 0.000 1.215 48 Y CB 1.056 39.573 38.460 0.095 0.000 1.221 48 Y HN 0.676 nan 8.280 nan 0.000 0.486 49 S N -0.032 115.829 115.700 0.269 0.000 2.652 49 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 49 S C 0.814 175.555 174.600 0.235 0.000 1.243 49 S CA -0.780 57.538 58.200 0.196 0.000 0.999 49 S CB 1.194 64.479 63.200 0.143 0.000 0.973 49 S HN 0.475 nan 8.310 nan 0.000 0.544 50 V N 1.672 121.694 119.914 0.180 0.000 2.295 50 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 50 V C 2.995 179.191 176.094 0.170 0.000 1.049 50 V CA 2.418 64.825 62.300 0.179 0.000 1.024 50 V CB -1.772 30.129 31.823 0.131 0.000 0.648 50 V HN 1.028 nan 8.190 nan 0.000 0.447 51 A N -0.836 122.066 122.820 0.135 0.000 1.892 51 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 51 A C 2.166 179.840 177.584 0.149 0.000 1.188 51 A CA 2.266 54.371 52.037 0.113 0.000 0.631 51 A CB -0.579 18.475 19.000 0.090 0.000 0.822 51 A HN 0.642 nan 8.150 nan 0.000 0.447 52 Q N -2.081 117.844 119.800 0.209 0.000 2.096 52 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 52 Q C 1.947 178.177 176.000 0.383 0.000 0.982 52 Q CA 1.789 57.764 55.803 0.287 0.000 0.850 52 Q CB -0.299 28.639 28.738 0.332 0.000 0.901 52 Q HN 0.767 nan 8.270 nan 0.000 0.422 53 F N 0.611 120.679 119.950 0.196 0.000 2.206 53 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 53 F C 1.609 177.427 175.800 0.030 0.000 1.090 53 F CA 0.971 58.941 58.000 -0.050 0.000 1.323 53 F CB -0.000 38.784 39.000 -0.360 0.000 1.028 53 F HN -0.055 nan 8.300 nan 0.000 0.492 54 L N -0.060 121.104 121.223 -0.098 0.000 2.313 54 L HA -0.124 4.216 4.340 -0.000 0.000 0.214 54 L C 2.380 179.252 176.870 0.004 0.000 1.119 54 L CA 0.876 55.644 54.840 -0.120 0.000 0.809 54 L CB -0.739 41.284 42.059 -0.059 0.000 0.933 54 L HN 0.218 nan 8.230 nan 0.000 0.449 55 Q N 1.361 121.180 119.800 0.031 0.000 2.029 55 Q HA -0.194 4.146 4.340 -0.000 0.000 0.209 55 Q C -0.699 175.303 176.000 0.003 0.000 0.999 55 Q CA 2.360 58.184 55.803 0.035 0.000 0.857 55 Q CB -1.323 27.451 28.738 0.059 0.000 0.926 55 Q HN 0.232 nan 8.270 nan 0.000 0.415 56 P HA -0.141 nan 4.420 nan 0.000 0.218 56 P C 0.719 177.878 177.300 -0.234 0.000 1.148 56 P CA 1.320 64.338 63.100 -0.137 0.000 0.822 56 P CB -0.264 31.338 31.700 -0.163 0.000 0.784 57 F N -0.401 119.458 119.950 -0.151 0.000 2.325 57 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 57 F C 2.346 178.088 175.800 -0.098 0.000 1.090 57 F CA 1.299 59.211 58.000 -0.148 0.000 1.392 57 F CB -1.395 37.460 39.000 -0.242 0.000 1.053 57 F HN -0.105 nan 8.300 nan 0.000 0.521 58 T N 0.207 114.806 114.554 0.076 0.000 2.857 58 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 58 T C 1.925 176.632 174.700 0.012 0.000 1.048 58 T CA 0.801 62.923 62.100 0.036 0.000 1.139 58 T CB -0.214 68.669 68.868 0.025 0.000 0.874 58 T HN -0.023 nan 8.240 nan 0.000 0.455 59 L N 1.060 122.277 121.223 -0.009 0.000 2.023 59 L HA 0.236 4.576 4.340 -0.000 0.000 0.205 59 L C 0.927 177.781 176.870 -0.027 0.000 1.073 59 L CA 1.405 56.232 54.840 -0.021 0.000 0.745 59 L CB -0.378 41.662 42.059 -0.032 0.000 0.900 59 L HN 0.225 nan 8.230 nan 0.000 0.435 60 N N -1.218 117.452 118.700 -0.050 0.000 2.747 60 N HA 0.137 4.877 4.740 -0.000 0.000 0.262 60 N C -2.348 173.123 175.510 -0.066 0.000 1.261 60 N CA -1.114 51.908 53.050 -0.047 0.000 0.809 60 N CB 1.515 39.969 38.487 -0.056 0.000 1.450 60 N HN -0.153 nan 8.380 nan 0.000 0.560 61 P HA -0.040 nan 4.420 nan 0.000 0.222 61 P C 1.048 178.377 177.300 0.048 0.000 1.147 61 P CA 0.743 63.899 63.100 0.093 0.000 0.790 61 P CB 0.387 32.185 31.700 0.164 0.000 0.780 62 A N 0.769 123.593 122.820 0.008 0.000 1.873 62 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 62 A C 2.408 179.971 177.584 -0.036 0.000 1.186 62 A CA 1.825 53.862 52.037 0.000 0.000 0.616 62 A CB -1.121 17.875 19.000 -0.005 0.000 0.823 62 A HN 0.142 nan 8.150 nan 0.000 0.442 63 K N -0.427 119.928 120.400 -0.075 0.000 2.031 63 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 63 K C 2.186 178.690 176.600 -0.160 0.000 1.049 63 K CA 1.084 57.312 56.287 -0.099 0.000 0.939 63 K CB -0.323 32.119 32.500 -0.098 0.000 0.717 63 K HN 0.327 nan 8.250 nan 0.000 0.438 64 A N 0.625 123.268 122.820 -0.294 0.000 1.908 64 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 64 A C 2.186 179.577 177.584 -0.322 0.000 1.181 64 A CA 2.188 53.898 52.037 -0.545 0.000 0.627 64 A CB -0.932 17.235 19.000 -1.389 0.000 0.818 64 A HN 0.456 nan 8.150 nan 0.000 0.445 65 S N -0.656 114.988 115.700 -0.094 0.000 2.356 65 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 65 S C 2.381 177.042 174.600 0.101 0.000 1.032 65 S CA 2.085 60.397 58.200 0.186 0.000 1.005 65 S CB -0.505 62.811 63.200 0.193 0.000 0.867 65 S HN 0.698 nan 8.310 nan 0.000 0.449 66 S N 0.875 116.587 115.700 0.021 0.000 2.356 66 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 66 S C 1.576 176.162 174.600 -0.023 0.000 1.032 66 S CA 1.817 60.017 58.200 -0.001 0.000 1.005 66 S CB -0.908 62.278 63.200 -0.023 0.000 0.867 66 S HN 0.600 nan 8.310 nan 0.000 0.449 67 D N -0.314 120.039 120.400 -0.078 0.000 2.178 67 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 67 D C 1.101 177.287 176.300 -0.189 0.000 0.980 67 D CA 1.154 55.053 54.000 -0.167 0.000 0.842 67 D CB -0.267 40.363 40.800 -0.284 0.000 0.948 67 D HN 0.569 nan 8.370 nan 0.000 0.472 68 Y N -0.163 120.136 120.300 -0.003 0.000 2.462 68 Y HA 0.184 4.734 4.550 -0.000 0.000 0.261 68 Y C 0.543 176.479 175.900 0.061 0.000 1.146 68 Y CA -0.714 57.428 58.100 0.069 0.000 1.283 68 Y CB 0.164 38.725 38.460 0.168 0.000 1.090 68 Y HN -0.120 nan 8.280 nan 0.000 0.526 69 L N 0.652 121.969 121.223 0.157 0.000 2.601 69 L HA 0.200 4.540 4.340 -0.000 0.000 0.277 69 L C 1.326 178.224 176.870 0.046 0.000 1.219 69 L CA 1.315 56.209 54.840 0.090 0.000 0.915 69 L CB 0.021 42.104 42.059 0.041 0.000 1.160 69 L HN 0.524 nan 8.230 nan 0.000 0.494 70 G N 2.894 111.696 108.800 0.003 0.000 2.234 70 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 70 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 70 G C 0.592 175.447 174.900 -0.075 0.000 0.987 70 G CA 0.554 45.624 45.100 -0.050 0.000 0.625 70 G HN 0.628 nan 8.290 nan 0.000 0.532 71 K N -0.638 119.764 120.400 0.004 0.000 2.098 71 K HA 0.486 4.806 4.320 -0.000 0.000 0.257 71 K C -0.453 176.102 176.600 -0.075 0.000 0.999 71 K CA -0.620 55.715 56.287 0.079 0.000 0.924 71 K CB 0.765 33.403 32.500 0.230 0.000 1.028 71 K HN 0.194 nan 8.250 nan 0.000 0.466 72 W N 1.466 122.840 121.300 0.122 0.000 2.496 72 W HA 0.393 5.053 4.660 -0.000 0.000 0.327 72 W C -0.425 176.126 176.519 0.053 0.000 1.086 72 W CA -0.589 56.794 57.345 0.064 0.000 1.222 72 W CB 1.281 30.775 29.460 0.055 0.000 1.304 72 W HN 0.214 nan 8.180 nan 0.000 0.547 73 V N 0.288 120.277 119.914 0.125 0.000 2.789 73 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 73 V C -0.914 175.186 176.094 0.010 0.000 1.073 73 V CA -1.786 60.498 62.300 -0.027 0.000 0.921 73 V CB 1.740 33.182 31.823 -0.634 0.000 1.009 73 V HN 0.540 nan 8.190 nan 0.000 0.426 74 K N 2.829 123.304 120.400 0.126 0.000 2.293 74 K HA 0.780 5.100 4.320 -0.000 0.000 0.267 74 K C -1.531 175.152 176.600 0.139 0.000 1.010 74 K CA -0.514 55.850 56.287 0.128 0.000 0.875 74 K CB 1.781 34.363 32.500 0.137 0.000 1.106 74 K HN 0.764 nan 8.250 nan 0.000 0.450 75 V N 4.279 124.251 119.914 0.096 0.000 2.604 75 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 75 V C -0.454 175.717 176.094 0.129 0.000 1.043 75 V CA -1.013 61.356 62.300 0.115 0.000 0.888 75 V CB 1.670 33.523 31.823 0.049 0.000 0.995 75 V HN 0.777 nan 8.190 nan 0.000 0.429 76 R N 1.877 122.451 120.500 0.124 0.000 2.589 76 R HA 0.817 5.157 4.340 -0.000 0.000 0.293 76 R C -0.141 176.216 176.300 0.094 0.000 0.963 76 R CA 0.112 56.265 56.100 0.088 0.000 0.905 76 R CB 1.946 32.291 30.300 0.075 0.000 1.144 76 R HN 1.055 nan 8.270 nan 0.000 0.459 77 G N 1.122 109.964 108.800 0.070 0.000 2.349 77 G HA2 0.256 4.216 3.960 -0.000 0.000 0.294 77 G HA3 0.256 4.216 3.960 -0.000 0.000 0.294 77 G C -1.800 173.128 174.900 0.046 0.000 1.380 77 G CA -0.696 44.447 45.100 0.071 0.000 0.811 77 G HN 0.434 nan 8.290 nan 0.000 0.519 78 V N 1.523 121.464 119.914 0.046 0.000 2.465 78 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 78 V C 0.254 176.369 176.094 0.034 0.000 1.045 78 V CA -0.816 61.502 62.300 0.030 0.000 0.938 78 V CB 1.347 33.185 31.823 0.027 0.000 0.986 78 V HN 0.521 nan 8.190 nan 0.000 0.467 79 I N 6.096 126.676 120.570 0.016 0.000 2.452 79 I HA 0.082 4.251 4.170 -0.000 0.000 0.287 79 I C 1.043 177.172 176.117 0.020 0.000 1.079 79 I CA 0.489 61.799 61.300 0.017 0.000 1.387 79 I CB 1.248 39.239 38.000 -0.015 0.000 1.404 79 I HN 0.608 nan 8.210 nan 0.000 0.522 80 V N 1.743 121.678 119.914 0.035 0.000 3.635 80 V HA 0.378 4.498 4.120 -0.000 0.000 0.266 80 V C 0.226 176.337 176.094 0.029 0.000 1.316 80 V CA 0.248 62.566 62.300 0.030 0.000 1.060 80 V CB 0.407 32.251 31.823 0.035 0.000 0.820 80 V HN 0.709 nan 8.190 nan 0.000 0.447 81 D N -0.646 119.778 120.400 0.039 0.000 2.977 81 D HA 0.633 5.273 4.640 -0.000 0.000 0.220 81 D C -1.337 174.991 176.300 0.046 0.000 1.267 81 D CA -0.229 53.794 54.000 0.039 0.000 0.884 81 D CB 2.141 42.969 40.800 0.046 0.000 1.667 81 D HN 0.255 nan 8.370 nan 0.000 0.536 82 I N 2.825 123.413 120.570 0.030 0.000 2.545 82 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 82 I C -0.480 175.671 176.117 0.057 0.000 1.040 82 I CA -0.775 60.544 61.300 0.032 0.000 1.068 82 I CB 2.090 40.076 38.000 -0.023 0.000 1.251 82 I HN 0.225 nan 8.210 nan 0.000 0.424 83 R N 4.523 125.091 120.500 0.112 0.000 2.579 83 R HA 0.409 4.749 4.340 -0.000 0.000 0.260 83 R C -1.418 174.952 176.300 0.117 0.000 1.103 83 R CA -0.828 55.326 56.100 0.089 0.000 0.942 83 R CB 2.075 32.401 30.300 0.043 0.000 1.251 83 R HN 0.695 nan 8.270 nan 0.000 0.450 84 R N 3.333 123.857 120.500 0.040 0.000 2.297 84 R HA 0.354 4.694 4.340 -0.000 0.000 0.308 84 R C -0.934 175.181 176.300 -0.309 0.000 1.029 84 R CA -0.390 55.595 56.100 -0.193 0.000 0.929 84 R CB 0.929 31.137 30.300 -0.152 0.000 1.046 84 R HN 0.373 nan 8.270 nan 0.000 0.461 85 K N 2.118 122.187 120.400 -0.552 0.000 2.371 85 K HA 0.264 4.583 4.320 -0.000 0.000 0.251 85 K C -0.891 175.444 176.600 -0.441 0.000 0.934 85 K CA -0.758 55.187 56.287 -0.570 0.000 0.798 85 K CB 2.352 34.271 32.500 -0.969 0.000 1.204 85 K HN 0.651 nan 8.250 nan 0.000 0.427 86 S N 0.630 116.222 115.700 -0.181 0.000 2.549 86 S HA 0.285 4.755 4.470 -0.000 0.000 0.283 86 S C 0.448 175.118 174.600 0.117 0.000 1.320 86 S CA -0.440 57.748 58.200 -0.021 0.000 1.058 86 S CB 0.931 64.131 63.200 -0.000 0.000 0.882 86 S HN 0.699 nan 8.310 nan 0.000 0.498 87 G N 1.320 110.231 108.800 0.185 0.000 2.552 87 G HA2 0.671 4.631 3.960 -0.000 0.000 0.324 87 G HA3 0.671 4.631 3.960 -0.000 0.000 0.324 87 G C -0.403 174.572 174.900 0.126 0.000 1.217 87 G CA -0.987 44.258 45.100 0.241 0.000 0.989 87 G HN 0.658 nan 8.290 nan 0.000 0.490 88 I N 0.434 121.057 120.570 0.088 0.000 2.612 88 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 88 I C 1.168 177.311 176.117 0.043 0.000 1.011 88 I CA 0.144 61.475 61.300 0.051 0.000 1.326 88 I CB 1.482 39.499 38.000 0.028 0.000 1.427 88 I HN 0.834 nan 8.210 nan 0.000 0.537 89 A N 4.406 127.247 122.820 0.035 0.000 2.667 89 A HA -0.068 4.252 4.320 -0.000 0.000 0.298 89 A C 1.315 178.922 177.584 0.039 0.000 1.483 89 A CA 0.748 52.803 52.037 0.030 0.000 0.738 89 A CB -2.009 17.003 19.000 0.020 0.000 1.067 89 A HN 1.887 nan 8.150 nan 0.000 0.451 90 G N -1.649 107.181 108.800 0.050 0.000 2.189 90 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.267 90 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.267 90 G C 0.917 175.874 174.900 0.094 0.000 0.975 90 G CA 1.648 46.787 45.100 0.064 0.000 0.644 90 G HN 2.621 nan 8.290 nan 0.000 0.537 91 S N -0.411 115.341 115.700 0.088 0.000 2.713 91 S HA 0.853 5.323 4.470 -0.000 0.000 0.277 91 S C -0.262 174.443 174.600 0.174 0.000 1.168 91 S CA 0.040 58.290 58.200 0.085 0.000 0.994 91 S CB 1.758 64.978 63.200 0.033 0.000 1.054 91 S HN 1.742 nan 8.310 nan 0.000 0.555 92 Y N -1.981 118.346 120.300 0.045 0.000 2.597 92 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 92 Y C -1.114 174.780 175.900 -0.011 0.000 1.097 92 Y CA -1.723 56.353 58.100 -0.038 0.000 1.037 92 Y CB 0.622 38.983 38.460 -0.165 0.000 1.305 92 Y HN 0.969 nan 8.280 nan 0.000 0.463 93 Y N -0.504 119.686 120.300 -0.183 0.000 2.705 93 Y HA 0.854 5.404 4.550 -0.000 0.000 0.332 93 Y C -2.395 173.269 175.900 -0.395 0.000 1.221 93 Y CA -2.658 55.289 58.100 -0.256 0.000 1.059 93 Y CB 1.264 39.693 38.460 -0.053 0.000 1.298 93 Y HN 0.544 nan 8.280 nan 0.000 0.459 94 F N 1.703 121.796 119.950 0.238 0.000 2.561 94 F HA 0.700 5.227 4.527 -0.000 0.000 0.321 94 F C -0.739 175.234 175.800 0.289 0.000 1.065 94 F CA -1.080 56.997 58.000 0.128 0.000 0.934 94 F CB 1.986 41.043 39.000 0.096 0.000 1.215 94 F HN 0.241 nan 8.300 nan 0.000 0.471 95 I N 3.226 124.014 120.570 0.364 0.000 2.418 95 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 95 I C -0.799 175.491 176.117 0.289 0.000 1.008 95 I CA -0.713 60.790 61.300 0.338 0.000 1.104 95 I CB 1.530 39.666 38.000 0.227 0.000 1.264 95 I HN 0.225 nan 8.210 nan 0.000 0.438 96 V N 6.534 126.662 119.914 0.356 0.000 2.417 96 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 96 V C 0.355 176.634 176.094 0.308 0.000 1.024 96 V CA -0.224 62.237 62.300 0.269 0.000 0.861 96 V CB 2.119 34.099 31.823 0.262 0.000 0.985 96 V HN 0.835 nan 8.190 nan 0.000 0.436 100 D N 0.636 121.076 120.400 0.067 0.000 2.417 100 D HA -0.003 4.636 4.640 -0.000 0.000 0.250 100 D C 0.882 177.216 176.300 0.058 0.000 1.166 100 D CA 0.166 54.209 54.000 0.071 0.000 0.881 100 D CB 1.310 42.151 40.800 0.067 0.000 1.164 100 D HN 0.628 nan 8.370 nan 0.000 0.467 101 E N 2.290 122.525 120.200 0.059 0.000 2.130 101 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 101 E C 0.654 177.277 176.600 0.039 0.000 0.998 101 E CA 1.335 57.762 56.400 0.046 0.000 0.806 101 E CB 0.204 29.932 29.700 0.047 0.000 0.738 101 E HN 0.631 nan 8.360 nan 0.000 0.459 102 Q N -0.462 119.363 119.800 0.042 0.000 2.157 102 Q HA 0.146 4.486 4.340 -0.000 0.000 0.229 102 Q C -0.519 175.502 176.000 0.034 0.000 0.827 102 Q CA -0.269 55.555 55.803 0.035 0.000 1.055 102 Q CB 0.781 29.540 28.738 0.034 0.000 1.157 102 Q HN 0.204 nan 8.270 nan 0.000 0.482 103 N N 0.362 119.084 118.700 0.037 0.000 2.696 103 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 103 N C 0.687 176.217 175.510 0.034 0.000 1.090 103 N CA 1.031 54.101 53.050 0.034 0.000 0.716 103 N CB -0.918 37.585 38.487 0.027 0.000 1.020 103 N HN 0.092 nan 8.380 nan 0.000 0.548 104 K N -0.561 119.864 120.400 0.041 0.000 2.283 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 104 K C 0.980 177.604 176.600 0.039 0.000 1.048 104 K CA 1.453 57.764 56.287 0.040 0.000 0.948 104 K CB 0.176 32.705 32.500 0.047 0.000 0.742 104 K HN 0.506 nan 8.250 nan 0.000 0.458 105 T N -0.078 114.500 114.554 0.041 0.000 2.906 105 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 105 T C -0.054 174.664 174.700 0.031 0.000 1.061 105 T CA -0.322 61.800 62.100 0.035 0.000 1.000 105 T CB 1.686 70.577 68.868 0.038 0.000 1.103 105 T HN 0.359 nan 8.240 nan 0.000 0.486 106 D N 1.837 122.251 120.400 0.024 0.000 2.354 106 D HA 0.065 4.705 4.640 -0.000 0.000 0.209 106 D C 0.179 176.489 176.300 0.018 0.000 1.015 106 D CA 0.019 54.032 54.000 0.020 0.000 0.867 106 D CB 0.340 41.150 40.800 0.016 0.000 0.933 106 D HN 0.400 nan 8.370 nan 0.000 0.520 107 K N 1.064 121.473 120.400 0.015 0.000 2.237 107 K HA 0.255 4.575 4.320 -0.000 0.000 0.270 107 K C 0.345 176.952 176.600 0.012 0.000 1.015 107 K CA -0.435 55.855 56.287 0.005 0.000 0.949 107 K CB 1.072 33.567 32.500 -0.007 0.000 0.976 107 K HN -0.084 nan 8.250 nan 0.000 0.472 108 R N 1.763 122.266 120.500 0.005 0.000 2.664 108 R HA 0.389 4.729 4.340 -0.000 0.000 0.286 108 R C -0.605 175.691 176.300 -0.007 0.000 0.967 108 R CA -1.165 54.947 56.100 0.020 0.000 0.933 108 R CB 0.567 30.884 30.300 0.029 0.000 1.146 108 R HN 0.395 nan 8.270 nan 0.000 0.468 109 L N 1.244 122.476 121.223 0.015 0.000 2.295 109 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 109 L C -0.185 176.667 176.870 -0.030 0.000 1.035 109 L CA 0.077 54.881 54.840 -0.061 0.000 0.806 109 L CB 1.675 43.703 42.059 -0.050 0.000 1.214 109 L HN 0.838 nan 8.230 nan 0.000 0.426 110 T N 0.997 115.467 114.554 -0.141 0.000 2.918 110 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 110 T C -0.566 174.003 174.700 -0.218 0.000 1.026 110 T CA -0.485 61.607 62.100 -0.012 0.000 1.031 110 T CB 1.084 69.960 68.868 0.014 0.000 1.046 110 T HN 0.257 nan 8.240 nan 0.000 0.479 111 F N 1.333 121.293 119.950 0.018 0.000 2.551 111 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 111 F C 0.132 175.951 175.800 0.031 0.000 1.089 111 F CA -1.190 56.776 58.000 -0.057 0.000 0.915 111 F CB 2.047 41.004 39.000 -0.073 0.000 1.186 111 F HN 0.595 nan 8.300 nan 0.000 0.456 112 N N 2.941 121.696 118.700 0.091 0.000 2.511 112 N HA 0.334 5.074 4.740 -0.000 0.000 0.249 112 N C -1.700 173.880 175.510 0.118 0.000 0.971 112 N CA -0.325 52.828 53.050 0.172 0.000 0.938 112 N CB 0.295 38.797 38.487 0.025 0.000 1.131 112 N HN 0.322 nan 8.380 nan 0.000 0.505 113 F N 1.038 121.139 119.950 0.251 0.000 2.408 113 F HA 0.510 5.037 4.527 -0.000 0.000 0.344 113 F C 1.590 177.531 175.800 0.235 0.000 1.112 113 F CA -0.468 57.644 58.000 0.187 0.000 1.096 113 F CB 1.409 40.499 39.000 0.150 0.000 1.129 113 F HN 0.387 nan 8.300 nan 0.000 0.486 114 G N 0.595 109.540 108.800 0.242 0.000 2.651 114 G HA2 0.274 4.234 3.960 -0.000 0.000 0.260 114 G HA3 0.274 4.234 3.960 -0.000 0.000 0.260 114 G C 0.822 175.799 174.900 0.128 0.000 1.216 114 G CA -0.059 45.157 45.100 0.193 0.000 0.913 114 G HN 0.743 nan 8.290 nan 0.000 0.535 115 S N -0.868 114.841 115.700 0.015 0.000 2.399 115 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 115 S C 1.862 176.517 174.600 0.091 0.000 1.022 115 S CA 1.893 59.992 58.200 -0.168 0.000 0.983 115 S CB -0.724 62.008 63.200 -0.781 0.000 0.803 115 S HN 0.907 nan 8.310 nan 0.000 0.480 116 H N 0.298 119.409 119.070 0.068 0.000 2.521 116 H HA 0.236 4.792 4.556 -0.000 0.000 0.286 116 H C 1.250 176.651 175.328 0.121 0.000 1.034 116 H CA 1.106 57.207 56.048 0.089 0.000 1.278 116 H CB -0.350 29.452 29.762 0.066 0.000 1.386 116 H HN 0.371 nan 8.280 nan 0.000 0.567 117 N N 0.590 119.123 118.700 -0.278 0.000 2.538 117 N HA 0.025 4.765 4.740 -0.000 0.000 0.291 117 N C 0.782 176.212 175.510 -0.132 0.000 1.323 117 N CA 0.366 53.331 53.050 -0.140 0.000 0.934 117 N CB 0.210 38.642 38.487 -0.091 0.000 1.255 117 N HN 0.490 nan 8.380 nan 0.000 0.509 118 S N -1.553 114.105 115.700 -0.070 0.000 2.436 118 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 118 S C 2.011 176.434 174.600 -0.296 0.000 1.014 118 S CA 0.615 58.670 58.200 -0.242 0.000 0.950 118 S CB -0.057 63.211 63.200 0.114 0.000 0.784 118 S HN 0.255 nan 8.310 nan 0.000 0.504 119 A N 2.497 125.224 122.820 -0.155 0.000 1.883 119 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 119 A C 1.979 179.440 177.584 -0.205 0.000 1.186 119 A CA 1.835 53.789 52.037 -0.139 0.000 0.624 119 A CB -1.048 17.910 19.000 -0.069 0.000 0.822 119 A HN 0.468 nan 8.150 nan 0.000 0.444 120 D N -0.388 119.876 120.400 -0.226 0.000 2.104 120 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 120 D C 2.052 178.075 176.300 -0.461 0.000 0.994 120 D CA 1.483 55.321 54.000 -0.270 0.000 0.830 120 D CB -0.380 40.300 40.800 -0.201 0.000 0.959 120 D HN 0.198 nan 8.370 nan 0.000 0.452 121 V N 0.953 120.442 119.914 -0.708 0.000 2.343 121 V HA -0.194 3.925 4.120 -0.000 0.000 0.247 121 V C 2.001 177.783 176.094 -0.520 0.000 1.051 121 V CA 1.551 63.354 62.300 -0.829 0.000 1.036 121 V CB -0.458 30.620 31.823 -1.243 0.000 0.654 121 V HN 0.236 nan 8.190 nan 0.000 0.451 122 E N 0.165 120.112 120.200 -0.421 0.000 2.418 122 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 122 E C 1.969 178.457 176.600 -0.188 0.000 1.026 122 E CA 0.865 57.110 56.400 -0.258 0.000 0.862 122 E CB -0.130 29.455 29.700 -0.191 0.000 0.799 122 E HN 0.618 nan 8.360 nan 0.000 0.518 123 A N 0.504 123.204 122.820 -0.199 0.000 2.220 123 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 123 A C 1.011 178.512 177.584 -0.138 0.000 1.176 123 A CA -0.158 51.793 52.037 -0.143 0.000 0.834 123 A CB 0.134 19.059 19.000 -0.124 0.000 0.868 123 A HN 0.038 nan 8.150 nan 0.000 0.488 124 L N -0.609 120.507 121.223 -0.178 0.000 2.475 124 L HA 0.368 4.708 4.340 -0.000 0.000 0.250 124 L C 0.509 177.314 176.870 -0.108 0.000 1.224 124 L CA -0.080 54.670 54.840 -0.150 0.000 0.821 124 L CB 0.771 42.715 42.059 -0.191 0.000 1.141 124 L HN 0.179 nan 8.230 nan 0.000 0.494 125 S N 0.268 115.919 115.700 -0.082 0.000 2.626 125 S HA 0.282 4.752 4.470 -0.000 0.000 0.275 125 S C -0.895 173.681 174.600 -0.041 0.000 1.175 125 S CA -0.893 57.273 58.200 -0.058 0.000 0.982 125 S CB 0.744 63.914 63.200 -0.050 0.000 1.093 125 S HN 0.539 nan 8.310 nan 0.000 0.472 126 N N 1.938 120.619 118.700 -0.031 0.000 2.412 126 N HA 0.260 5.000 4.740 -0.000 0.000 0.254 126 N C 1.319 176.822 175.510 -0.012 0.000 1.232 126 N CA 1.800 54.840 53.050 -0.016 0.000 0.880 126 N CB 0.847 39.329 38.487 -0.009 0.000 1.076 126 N HN 1.132 nan 8.380 nan 0.000 0.458 127 G N 0.564 109.361 108.800 -0.005 0.000 2.217 127 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 127 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 127 G C -0.036 174.861 174.900 -0.005 0.000 0.990 127 G CA 0.244 45.343 45.100 -0.002 0.000 0.627 127 G HN 0.583 nan 8.290 nan 0.000 0.522 128 S N -0.333 115.360 115.700 -0.012 0.000 2.608 128 S HA 0.667 5.137 4.470 -0.000 0.000 0.291 128 S C 0.458 175.051 174.600 -0.012 0.000 1.146 128 S CA -0.455 57.737 58.200 -0.014 0.000 1.043 128 S CB 2.422 65.607 63.200 -0.024 0.000 1.037 128 S HN 0.676 nan 8.310 nan 0.000 0.520 129 V N 2.068 121.977 119.914 -0.008 0.000 2.614 129 V HA 0.612 4.732 4.120 -0.000 0.000 0.291 129 V C 0.439 176.523 176.094 -0.018 0.000 1.049 129 V CA 0.015 62.313 62.300 -0.004 0.000 1.038 129 V CB 0.612 32.438 31.823 0.003 0.000 0.980 129 V HN 1.009 nan 8.190 nan 0.000 0.481 130 A N 3.628 126.436 122.820 -0.021 0.000 2.556 130 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 130 A C -0.461 177.104 177.584 -0.032 0.000 1.091 130 A CA -0.605 51.407 52.037 -0.041 0.000 0.704 130 A CB 2.089 21.041 19.000 -0.079 0.000 1.300 130 A HN 0.652 nan 8.150 nan 0.000 0.406 131 T N 1.679 116.212 114.554 -0.035 0.000 2.809 131 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 131 T C -0.660 174.014 174.700 -0.044 0.000 0.992 131 T CA 0.064 62.156 62.100 -0.013 0.000 0.957 131 T CB 0.218 69.092 68.868 0.010 0.000 0.942 131 T HN 0.442 nan 8.240 nan 0.000 0.439 132 I N 2.723 123.254 120.570 -0.065 0.000 2.498 132 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 132 I C -0.450 175.707 176.117 0.067 0.000 1.032 132 I CA -1.282 59.948 61.300 -0.116 0.000 1.073 132 I CB 2.200 39.849 38.000 -0.585 0.000 1.251 132 I HN 0.241 nan 8.210 nan 0.000 0.426 133 V N 4.537 124.511 119.914 0.100 0.000 2.481 133 V HA 0.800 4.920 4.120 -0.000 0.000 0.286 133 V C 0.537 176.795 176.094 0.273 0.000 1.042 133 V CA -0.077 62.334 62.300 0.184 0.000 0.928 133 V CB 1.404 33.320 31.823 0.156 0.000 0.986 133 V HN 0.976 nan 8.190 nan 0.000 0.462 134 G N 3.317 112.280 108.800 0.273 0.000 2.695 134 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 134 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 134 G C -1.694 173.126 174.900 -0.134 0.000 1.410 134 G CA -0.530 44.650 45.100 0.133 0.000 0.844 134 G HN 0.565 nan 8.290 nan 0.000 0.478 135 Q N -0.139 119.321 119.800 -0.566 0.000 2.309 135 Q HA 0.603 4.943 4.340 -0.000 0.000 0.264 135 Q C -0.934 174.771 176.000 -0.492 0.000 1.008 135 Q CA -0.666 54.588 55.803 -0.915 0.000 0.853 135 Q CB 2.255 30.047 28.738 -1.576 0.000 1.314 135 Q HN 0.338 nan 8.270 nan 0.000 0.448 136 V N 4.460 124.209 119.914 -0.275 0.000 2.432 136 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 136 V C -0.117 176.042 176.094 0.108 0.000 1.043 136 V CA -0.148 62.108 62.300 -0.075 0.000 0.925 136 V CB 0.757 32.638 31.823 0.097 0.000 0.985 136 V HN 0.802 nan 8.190 nan 0.000 0.466 137 H N 2.166 121.161 119.070 -0.124 0.000 2.713 137 H HA 0.399 4.955 4.556 -0.000 0.000 0.340 137 H C -0.367 174.936 175.328 -0.041 0.000 1.271 137 H CA -1.146 54.848 56.048 -0.089 0.000 1.306 137 H CB 1.342 31.041 29.762 -0.106 0.000 1.839 137 H HN 0.485 nan 8.280 nan 0.000 0.627 138 Q N 1.377 121.235 119.800 0.096 0.000 2.263 138 Q HA 0.072 4.412 4.340 -0.000 0.000 0.289 138 Q C -1.220 174.808 176.000 0.045 0.000 1.061 138 Q CA -0.039 55.798 55.803 0.057 0.000 0.927 138 Q CB 0.337 29.088 28.738 0.021 0.000 1.154 138 Q HN 0.272 nan 8.270 nan 0.000 0.378 139 V N 6.129 126.076 119.914 0.054 0.000 2.385 139 V HA 0.276 4.396 4.120 -0.000 0.000 0.269 139 V C -0.013 176.093 176.094 0.020 0.000 1.043 139 V CA -0.226 62.086 62.300 0.020 0.000 0.906 139 V CB 0.829 32.675 31.823 0.038 0.000 0.995 139 V HN 0.772 nan 8.190 nan 0.000 0.467 140 Q N 2.343 122.143 119.800 0.000 0.000 2.423 140 Q HA 0.381 4.721 4.340 -0.000 0.000 0.278 140 Q C -0.663 175.332 176.000 -0.008 0.000 1.097 140 Q CA -0.906 54.898 55.803 0.001 0.000 0.809 140 Q CB 2.293 31.031 28.738 -0.000 0.000 1.391 140 Q HN 0.753 nan 8.270 nan 0.000 0.428 141 D N 0.716 121.113 120.400 -0.005 0.000 2.772 141 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 141 D C -0.678 175.615 176.300 -0.012 0.000 1.143 141 D CA 1.652 55.648 54.000 -0.007 0.000 0.700 141 D CB -0.848 39.948 40.800 -0.007 0.000 1.076 141 D HN 0.453 nan 8.370 nan 0.000 0.430 142 S N -2.392 113.300 115.700 -0.013 0.000 2.688 142 S HA 0.448 4.918 4.470 -0.000 0.000 0.269 142 S C 0.406 174.994 174.600 -0.019 0.000 1.060 142 S CA 0.223 58.409 58.200 -0.024 0.000 0.844 142 S CB 1.255 64.428 63.200 -0.044 0.000 1.095 142 S HN 0.124 nan 8.310 nan 0.000 0.466 143 T N 0.102 114.638 114.554 -0.030 0.000 3.043 143 T HA 0.486 4.836 4.350 -0.000 0.000 0.272 143 T C 0.183 174.841 174.700 -0.069 0.000 0.990 143 T CA 0.006 62.101 62.100 -0.008 0.000 0.897 143 T CB -0.399 68.473 68.868 0.008 0.000 1.111 143 T HN 0.458 nan 8.240 nan 0.000 0.529 144 I N 3.207 123.678 120.570 -0.164 0.000 2.465 144 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 144 I C -2.542 173.334 176.117 -0.402 0.000 1.014 144 I CA -2.838 58.264 61.300 -0.329 0.000 1.093 144 I CB 2.688 40.559 38.000 -0.215 0.000 1.267 144 I HN -0.072 nan 8.210 nan 0.000 0.431 145 P HA 0.187 nan 4.420 nan 0.000 0.277 145 P C -0.751 176.335 177.300 -0.357 0.000 1.240 145 P CA -0.279 62.533 63.100 -0.480 0.000 0.798 145 P CB 0.880 32.212 31.700 -0.614 0.000 0.979 146 T N 2.930 117.315 114.554 -0.282 0.000 2.770 146 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 146 T C 0.401 174.898 174.700 -0.338 0.000 0.997 146 T CA -0.438 61.500 62.100 -0.271 0.000 0.949 146 T CB -0.026 68.742 68.868 -0.168 0.000 0.941 146 T HN 0.185 nan 8.240 nan 0.000 0.457 147 L N 3.656 124.597 121.223 -0.469 0.000 2.461 147 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 147 L C 0.703 177.339 176.870 -0.389 0.000 1.197 147 L CA -0.446 54.107 54.840 -0.480 0.000 0.836 147 L CB 0.339 42.009 42.059 -0.648 0.000 1.105 147 L HN 0.421 nan 8.230 nan 0.000 0.477 148 Q N 1.476 120.992 119.800 -0.474 0.000 2.359 148 Q HA 0.200 4.540 4.340 -0.000 0.000 0.275 148 Q C -0.135 175.694 176.000 -0.286 0.000 1.082 148 Q CA -1.027 54.505 55.803 -0.451 0.000 0.849 148 Q CB 1.113 29.354 28.738 -0.829 0.000 1.377 148 Q HN 0.535 nan 8.270 nan 0.000 0.452 149 N N 0.800 119.422 118.700 -0.130 0.000 2.699 149 N HA -0.136 4.604 4.740 -0.000 0.000 0.256 149 N C -2.595 172.988 175.510 0.123 0.000 0.993 149 N CA 0.248 53.343 53.050 0.074 0.000 0.759 149 N CB -0.435 38.195 38.487 0.238 0.000 0.906 149 N HN 0.282 nan 8.380 nan 0.000 0.541 150 P HA 0.310 nan 4.420 nan 0.000 0.279 150 P C -0.809 176.451 177.300 -0.066 0.000 1.276 150 P CA -0.253 62.752 63.100 -0.159 0.000 0.801 150 P CB 0.953 32.309 31.700 -0.573 0.000 1.127 151 K N 0.020 120.450 120.400 0.050 0.000 2.550 151 K HA 0.349 4.669 4.320 -0.000 0.000 0.252 151 K C -1.472 175.195 176.600 0.112 0.000 0.943 151 K CA -0.760 55.606 56.287 0.133 0.000 0.806 151 K CB 1.840 34.383 32.500 0.071 0.000 1.289 151 K HN 0.089 nan 8.250 nan 0.000 0.435 152 V N 4.122 124.113 119.914 0.129 0.000 2.470 152 V HA 0.089 4.209 4.120 -0.000 0.000 0.276 152 V C 0.028 176.125 176.094 0.005 0.000 1.040 152 V CA -0.526 61.794 62.300 0.033 0.000 1.008 152 V CB 1.156 32.965 31.823 -0.023 0.000 0.990 152 V HN 0.466 nan 8.190 nan 0.000 0.477 153 V N 7.706 127.617 119.914 -0.005 0.000 2.408 153 V HA 0.356 4.476 4.120 -0.000 0.000 0.267 153 V C 0.429 176.514 176.094 -0.014 0.000 1.047 153 V CA -0.246 62.051 62.300 -0.005 0.000 0.937 153 V CB 0.433 32.258 31.823 0.003 0.000 0.999 153 V HN 1.020 nan 8.190 nan 0.000 0.472 154 K N 0.000 120.390 120.400 -0.016 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 154 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543