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 2g9k_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.988 174.990 -0.004 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.759 27.740 0.031 0.000 2.134 11 P HA 0.161 nan 4.420 nan 0.000 0.231 11 P C -0.132 177.109 177.300 -0.099 0.000 1.168 11 P CA 0.450 63.552 63.100 0.003 0.000 0.779 11 P CB 0.325 32.074 31.700 0.081 0.000 0.844 12 L N -0.451 120.630 121.223 -0.236 0.000 2.482 12 L HA 0.584 4.927 4.340 0.004 0.000 0.269 12 L C -1.179 175.584 176.870 -0.177 0.000 0.967 12 L CA -0.823 53.854 54.840 -0.273 0.000 0.851 12 L CB 1.849 43.549 42.059 -0.599 0.000 1.242 12 L HN -0.218 nan 8.230 nan 0.000 0.404 13 M N 4.896 124.413 119.600 -0.139 0.000 2.457 13 M HA 0.747 5.230 4.480 0.004 0.000 0.300 13 M C -1.828 174.361 176.300 -0.185 0.000 1.141 13 M CA -0.687 54.499 55.300 -0.189 0.000 0.901 13 M CB 2.183 34.689 32.600 -0.157 0.000 1.687 13 M HN 0.383 nan 8.290 nan 0.000 0.449 14 V N 3.785 123.558 119.914 -0.236 0.000 2.604 14 V HA 0.592 4.714 4.120 0.004 0.000 0.305 14 V C -0.795 175.181 176.094 -0.196 0.000 1.043 14 V CA -0.773 61.420 62.300 -0.178 0.000 0.888 14 V CB 2.090 33.823 31.823 -0.150 0.000 0.995 14 V HN 0.781 nan 8.190 nan 0.000 0.429 15 K N 3.007 123.323 120.400 -0.141 0.000 2.443 15 K HA 0.792 5.114 4.320 0.004 0.000 0.252 15 K C -1.957 174.579 176.600 -0.106 0.000 0.933 15 K CA -0.467 55.748 56.287 -0.121 0.000 0.792 15 K CB 2.318 34.766 32.500 -0.087 0.000 1.185 15 K HN 0.487 nan 8.250 nan 0.000 0.425 16 V N 5.519 125.359 119.914 -0.123 0.000 2.531 16 V HA 0.487 4.610 4.120 0.004 0.000 0.301 16 V C -0.469 175.540 176.094 -0.141 0.000 1.034 16 V CA -0.888 61.324 62.300 -0.148 0.000 0.865 16 V CB 1.536 33.225 31.823 -0.222 0.000 0.995 16 V HN 0.673 nan 8.190 nan 0.000 0.424 17 L N 3.068 124.231 121.223 -0.099 0.000 2.333 17 L HA 0.679 5.021 4.340 0.004 0.000 0.269 17 L C -0.772 176.075 176.870 -0.038 0.000 1.010 17 L CA -0.613 54.193 54.840 -0.057 0.000 0.818 17 L CB 2.264 44.321 42.059 -0.004 0.000 1.306 17 L HN 0.564 nan 8.230 nan 0.000 0.430 18 D N 0.974 121.381 120.400 0.012 0.000 2.392 18 D HA 0.381 5.024 4.640 0.004 0.000 0.228 18 D C 0.303 176.722 176.300 0.199 0.000 1.074 18 D CA -0.384 53.691 54.000 0.125 0.000 0.838 18 D CB 2.229 43.108 40.800 0.132 0.000 1.067 18 D HN 0.594 nan 8.370 nan 0.000 0.511 19 A N 3.266 126.246 122.820 0.267 0.000 2.208 19 A HA 0.064 4.387 4.320 0.004 0.000 0.209 19 A C 1.810 179.517 177.584 0.205 0.000 1.161 19 A CA 0.381 52.539 52.037 0.201 0.000 0.782 19 A CB 0.151 19.258 19.000 0.178 0.000 0.816 19 A HN 0.476 nan 8.150 nan 0.000 0.477 20 V N -0.522 119.574 119.914 0.303 0.000 2.500 20 V HA -0.059 4.063 4.120 0.004 0.000 0.243 20 V C 2.286 178.496 176.094 0.194 0.000 1.039 20 V CA 1.645 64.094 62.300 0.248 0.000 1.053 20 V CB -0.515 31.512 31.823 0.340 0.000 0.695 20 V HN 0.516 nan 8.190 nan 0.000 0.463 21 R N -0.177 120.448 120.500 0.209 0.000 2.334 21 R HA 0.308 4.651 4.340 0.004 0.000 0.212 21 R C 1.328 177.692 176.300 0.107 0.000 0.897 21 R CA 0.610 56.797 56.100 0.145 0.000 1.056 21 R CB 0.611 30.998 30.300 0.145 0.000 1.046 21 R HN 0.520 nan 8.270 nan 0.000 0.513 22 G N 2.201 111.067 108.800 0.111 0.000 2.298 22 G HA2 -0.283 3.680 3.960 0.004 0.000 0.287 22 G HA3 -0.283 3.680 3.960 0.004 0.000 0.287 22 G C -0.174 174.764 174.900 0.063 0.000 1.075 22 G CA 0.586 45.734 45.100 0.079 0.000 0.960 22 G HN 0.431 nan 8.290 nan 0.000 0.502 23 S N -1.712 114.028 115.700 0.067 0.000 2.607 23 S HA 0.867 5.339 4.470 0.004 0.000 0.273 23 S C -3.039 171.578 174.600 0.027 0.000 1.148 23 S CA -1.596 56.632 58.200 0.047 0.000 0.833 23 S CB 2.990 66.224 63.200 0.058 0.000 1.130 23 S HN 0.074 nan 8.310 nan 0.000 0.470 24 P HA 0.310 nan 4.420 nan 0.000 0.267 24 P C -0.937 176.334 177.300 -0.048 0.000 1.200 24 P CA -0.053 63.031 63.100 -0.026 0.000 0.772 24 P CB 0.228 31.917 31.700 -0.018 0.000 0.855 25 A N 3.988 126.716 122.820 -0.153 0.000 2.316 25 A HA 0.399 4.722 4.320 0.004 0.000 0.311 25 A C 0.072 177.540 177.584 -0.193 0.000 1.339 25 A CA -0.403 51.441 52.037 -0.322 0.000 0.960 25 A CB -0.799 17.737 19.000 -0.774 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.125 122.693 120.570 -0.003 0.000 2.428 26 I HA 0.234 4.407 4.170 0.004 0.000 0.296 26 I C 0.161 176.302 176.117 0.039 0.000 0.985 26 I CA -0.473 60.833 61.300 0.010 0.000 1.260 26 I CB 0.912 38.932 38.000 0.033 0.000 1.389 26 I HN 0.727 nan 8.210 nan 0.000 0.484 27 N N 2.201 120.899 118.700 -0.003 0.000 2.776 27 N HA -0.130 4.612 4.740 0.004 0.000 0.249 27 N C -0.823 174.690 175.510 0.005 0.000 1.111 27 N CA 0.367 53.419 53.050 0.003 0.000 0.711 27 N CB -1.313 37.186 38.487 0.020 0.000 1.065 27 N HN 0.249 nan 8.380 nan 0.000 0.556 28 V N 0.483 120.369 119.914 -0.047 0.000 2.432 28 V HA 0.588 4.711 4.120 0.004 0.000 0.275 28 V C 1.048 177.102 176.094 -0.066 0.000 1.043 28 V CA -0.700 61.557 62.300 -0.072 0.000 0.925 28 V CB 1.437 33.131 31.823 -0.215 0.000 0.985 28 V HN 0.385 nan 8.190 nan 0.000 0.466 29 A N 5.529 128.335 122.820 -0.024 0.000 2.440 29 A HA 0.608 4.930 4.320 0.004 0.000 0.251 29 A C -0.360 177.208 177.584 -0.027 0.000 1.089 29 A CA -0.150 51.873 52.037 -0.023 0.000 0.779 29 A CB 0.393 19.437 19.000 0.073 0.000 1.022 29 A HN 0.704 nan 8.150 nan 0.000 0.492 30 V N 3.832 123.671 119.914 -0.125 0.000 2.638 30 V HA 0.396 4.519 4.120 0.004 0.000 0.306 30 V C -0.939 174.993 176.094 -0.270 0.000 1.052 30 V CA -0.511 61.721 62.300 -0.113 0.000 0.885 30 V CB 1.686 33.430 31.823 -0.131 0.000 0.999 30 V HN 1.004 nan 8.190 nan 0.000 0.424 31 H N 1.935 120.919 119.070 -0.144 0.000 2.538 31 H HA 0.759 5.317 4.556 0.003 0.000 0.353 31 H C -0.698 174.414 175.328 -0.361 0.000 1.109 31 H CA -0.502 55.369 56.048 -0.294 0.000 1.192 31 H CB 2.123 31.694 29.762 -0.318 0.000 1.555 31 H HN 0.445 nan 8.280 nan 0.000 0.518 32 V N 4.253 123.964 119.914 -0.338 0.000 2.555 32 V HA 0.436 4.559 4.120 0.004 0.000 0.302 32 V C -0.792 175.124 176.094 -0.297 0.000 1.038 32 V CA -0.706 61.506 62.300 -0.145 0.000 0.887 32 V CB 0.997 32.886 31.823 0.111 0.000 0.991 32 V HN 0.554 nan 8.190 nan 0.000 0.434 33 F N 2.566 122.605 119.950 0.147 0.000 2.563 33 F HA 0.702 5.230 4.527 0.001 0.000 0.316 33 F C 0.152 176.058 175.800 0.177 0.000 1.076 33 F CA -0.746 57.367 58.000 0.188 0.000 0.921 33 F CB 2.009 41.044 39.000 0.057 0.000 1.209 33 F HN 0.292 nan 8.300 nan 0.000 0.462 34 R N 1.679 122.364 120.500 0.309 0.000 2.589 34 R HA 0.411 4.753 4.340 0.004 0.000 0.293 34 R C -0.904 175.427 176.300 0.051 0.000 0.963 34 R CA -0.958 55.057 56.100 -0.142 0.000 0.905 34 R CB 1.574 31.604 30.300 -0.450 0.000 1.144 34 R HN 0.687 nan 8.270 nan 0.000 0.459 35 K N 2.238 122.494 120.400 -0.240 0.000 2.339 35 K HA 0.277 4.599 4.320 0.004 0.000 0.286 35 K C -0.702 175.690 176.600 -0.348 0.000 1.050 35 K CA -0.133 55.827 56.287 -0.545 0.000 0.956 35 K CB 1.128 33.117 32.500 -0.852 0.000 0.990 35 K HN 0.647 nan 8.250 nan 0.000 0.475 36 A N 3.249 125.905 122.820 -0.272 0.000 2.257 36 A HA 0.496 4.819 4.320 0.004 0.000 0.289 36 A C 1.169 178.641 177.584 -0.187 0.000 1.095 36 A CA 0.233 52.167 52.037 -0.172 0.000 0.836 36 A CB 0.599 19.543 19.000 -0.095 0.000 1.111 36 A HN 0.931 nan 8.150 nan 0.000 0.497 37 A N 0.384 123.126 122.820 -0.130 0.000 1.971 37 A HA -0.188 4.134 4.320 0.004 0.000 0.222 37 A C 1.131 178.641 177.584 -0.123 0.000 1.182 37 A CA 2.087 54.055 52.037 -0.116 0.000 0.649 37 A CB -0.678 18.275 19.000 -0.078 0.000 0.818 37 A HN 0.853 nan 8.150 nan 0.000 0.458 38 D N -2.068 118.260 120.400 -0.121 0.000 2.889 38 D HA 0.259 4.902 4.640 0.004 0.000 0.243 38 D C -0.483 175.726 176.300 -0.151 0.000 1.270 38 D CA 0.395 54.327 54.000 -0.113 0.000 0.838 38 D CB -0.259 40.492 40.800 -0.081 0.000 1.040 38 D HN 0.352 nan 8.370 nan 0.000 0.480 39 D N -1.154 119.119 120.400 -0.212 0.000 2.946 39 D HA -0.151 4.492 4.640 0.004 0.000 0.202 39 D C -0.338 175.733 176.300 -0.382 0.000 1.068 39 D CA 1.452 55.287 54.000 -0.276 0.000 1.011 39 D CB -1.195 39.493 40.800 -0.186 0.000 1.105 39 D HN 0.323 nan 8.370 nan 0.000 0.425 40 T N -1.069 113.285 114.554 -0.334 0.000 2.925 40 T HA 0.516 4.868 4.350 0.004 0.000 0.285 40 T C -0.818 173.694 174.700 -0.314 0.000 1.021 40 T CA -0.428 61.504 62.100 -0.280 0.000 1.042 40 T CB 0.699 69.498 68.868 -0.117 0.000 1.037 40 T HN 0.105 nan 8.240 nan 0.000 0.481 41 W N 3.493 124.741 121.300 -0.087 0.000 2.332 41 W HA 0.379 5.041 4.660 0.004 0.000 0.306 41 W C 0.479 177.030 176.519 0.053 0.000 1.149 41 W CA -0.820 56.483 57.345 -0.071 0.000 1.271 41 W CB 0.427 29.734 29.460 -0.255 0.000 1.243 41 W HN 0.619 nan 8.180 nan 0.000 0.459 42 E N 4.080 124.505 120.200 0.376 0.000 2.175 42 E HA 0.465 4.818 4.350 0.004 0.000 0.278 42 E C -2.518 174.384 176.600 0.503 0.000 0.969 42 E CA -2.527 54.084 56.400 0.350 0.000 0.796 42 E CB 1.234 31.058 29.700 0.205 0.000 1.104 42 E HN 0.043 nan 8.360 nan 0.000 0.395 43 P HA -0.106 nan 4.420 nan 0.000 0.264 43 P C -1.197 176.227 177.300 0.207 0.000 1.179 43 P CA 0.370 63.597 63.100 0.211 0.000 0.763 43 P CB 0.208 31.997 31.700 0.148 0.000 0.806 44 F N 2.821 122.734 119.950 -0.062 0.000 2.570 44 F HA 0.578 5.105 4.527 0.001 0.000 0.290 44 F C -0.131 175.654 175.800 -0.025 0.000 0.910 44 F CA 0.533 58.548 58.000 0.025 0.000 1.119 44 F CB 0.456 39.540 39.000 0.141 0.000 0.922 44 F HN 0.381 nan 8.300 nan 0.000 0.703 45 A N -0.071 122.705 122.820 -0.073 0.000 2.608 45 A HA 0.685 5.008 4.320 0.004 0.000 0.292 45 A C -1.150 176.310 177.584 -0.206 0.000 1.066 45 A CA 0.100 52.030 52.037 -0.178 0.000 0.676 45 A CB 0.729 19.647 19.000 -0.138 0.000 1.277 45 A HN 0.595 nan 8.150 nan 0.000 0.413 46 S N -0.612 114.942 115.700 -0.243 0.000 2.588 46 S HA 0.961 5.434 4.470 0.004 0.000 0.269 46 S C -0.249 174.181 174.600 -0.284 0.000 1.157 46 S CA -0.004 57.975 58.200 -0.368 0.000 0.824 46 S CB 1.147 63.983 63.200 -0.607 0.000 1.126 46 S HN 2.652 nan 8.310 nan 0.000 0.464 47 G N 0.402 109.023 108.800 -0.299 0.000 2.489 47 G HA2 0.601 4.564 3.960 0.004 0.000 0.305 47 G HA3 0.601 4.564 3.960 0.004 0.000 0.305 47 G C -2.294 172.501 174.900 -0.175 0.000 1.311 47 G CA -0.868 44.115 45.100 -0.194 0.000 0.813 47 G HN 0.728 nan 8.290 nan 0.000 0.480 48 K N 0.576 120.906 120.400 -0.117 0.000 2.378 48 K HA 0.576 4.898 4.320 0.004 0.000 0.252 48 K C 0.070 176.622 176.600 -0.080 0.000 0.931 48 K CA -0.593 55.640 56.287 -0.090 0.000 0.794 48 K CB 1.995 34.459 32.500 -0.060 0.000 1.181 48 K HN 0.816 nan 8.250 nan 0.000 0.425 49 T N -0.492 114.009 114.554 -0.088 0.000 2.932 49 T HA 0.063 4.416 4.350 0.004 0.000 0.312 49 T C 0.832 175.502 174.700 -0.050 0.000 1.071 49 T CA -0.612 61.437 62.100 -0.085 0.000 1.128 49 T CB 0.895 69.695 68.868 -0.114 0.000 0.984 49 T HN 0.559 nan 8.240 nan 0.000 0.549 50 S N 1.563 117.246 115.700 -0.028 0.000 2.632 50 S HA 0.227 4.700 4.470 0.004 0.000 0.267 50 S C 1.159 175.755 174.600 -0.007 0.000 1.193 50 S CA -0.836 57.361 58.200 -0.006 0.000 1.003 50 S CB 0.352 63.567 63.200 0.025 0.000 1.073 50 S HN 0.737 nan 8.310 nan 0.000 0.553 51 E N 0.737 120.937 120.200 0.001 0.000 2.333 51 E HA -0.079 4.273 4.350 0.004 0.000 0.198 51 E C 1.777 178.379 176.600 0.002 0.000 1.007 51 E CA 1.313 57.714 56.400 0.002 0.000 0.845 51 E CB -0.352 29.349 29.700 0.002 0.000 0.766 51 E HN 0.747 nan 8.360 nan 0.000 0.507 52 S N -1.183 114.522 115.700 0.007 0.000 2.577 52 S HA 0.287 4.760 4.470 0.004 0.000 0.219 52 S C 1.385 175.982 174.600 -0.006 0.000 0.962 52 S CA 0.387 58.592 58.200 0.009 0.000 0.921 52 S CB 0.491 63.708 63.200 0.027 0.000 0.789 52 S HN 0.229 nan 8.310 nan 0.000 0.497 53 G N 0.709 109.493 108.800 -0.027 0.000 2.160 53 G HA2 -0.233 3.730 3.960 0.004 0.000 0.251 53 G HA3 -0.233 3.730 3.960 0.004 0.000 0.251 53 G C -0.320 174.530 174.900 -0.083 0.000 1.008 53 G CA 0.285 45.344 45.100 -0.068 0.000 0.724 53 G HN 0.633 nan 8.290 nan 0.000 0.514 54 E N -1.160 119.008 120.200 -0.055 0.000 2.221 54 E HA 0.739 5.092 4.350 0.004 0.000 0.268 54 E C -0.874 175.623 176.600 -0.172 0.000 0.933 54 E CA -1.114 55.211 56.400 -0.126 0.000 0.809 54 E CB 2.265 31.961 29.700 -0.005 0.000 1.190 54 E HN 0.198 nan 8.360 nan 0.000 0.406 55 L N 2.341 123.341 121.223 -0.371 0.000 2.441 55 L HA 0.384 4.726 4.340 0.004 0.000 0.270 55 L C -1.664 174.941 176.870 -0.442 0.000 0.973 55 L CA -0.195 54.479 54.840 -0.276 0.000 0.842 55 L CB 0.943 42.887 42.059 -0.192 0.000 1.239 55 L HN 0.584 nan 8.230 nan 0.000 0.406 56 H N 2.541 121.568 119.070 -0.072 0.000 2.812 56 H HA 0.756 5.315 4.556 0.004 0.000 0.355 56 H C 0.708 175.991 175.328 -0.075 0.000 1.207 56 H CA -0.391 55.615 56.048 -0.070 0.000 1.217 56 H CB 1.700 31.428 29.762 -0.057 0.000 1.874 56 H HN 0.749 nan 8.280 nan 0.000 0.581 57 G N 0.337 109.172 108.800 0.059 0.000 2.249 57 G HA2 -0.281 3.681 3.960 0.004 0.000 0.273 57 G HA3 -0.281 3.681 3.960 0.004 0.000 0.273 57 G C 0.662 175.530 174.900 -0.052 0.000 1.036 57 G CA 0.677 45.775 45.100 -0.003 0.000 0.824 57 G HN 0.518 nan 8.290 nan 0.000 0.504 58 L N -1.342 119.834 121.223 -0.078 0.000 2.109 58 L HA 0.218 4.561 4.340 0.004 0.000 0.207 58 L C 1.701 178.500 176.870 -0.118 0.000 1.086 58 L CA 1.837 56.614 54.840 -0.105 0.000 0.760 58 L CB 0.063 42.059 42.059 -0.106 0.000 0.910 58 L HN 0.491 nan 8.230 nan 0.000 0.437 59 T N -2.204 112.293 114.554 -0.095 0.000 2.665 59 T HA 0.414 4.766 4.350 0.004 0.000 0.303 59 T C -1.018 173.671 174.700 -0.017 0.000 1.334 59 T CA -0.230 61.831 62.100 -0.064 0.000 1.011 59 T CB 1.621 70.522 68.868 0.055 0.000 1.573 59 T HN 0.132 nan 8.240 nan 0.000 0.492 60 T N -0.870 113.715 114.554 0.052 0.000 2.916 60 T HA 0.558 4.910 4.350 0.004 0.000 0.292 60 T C 0.894 175.690 174.700 0.160 0.000 1.064 60 T CA -0.618 61.526 62.100 0.074 0.000 1.011 60 T CB 1.769 70.671 68.868 0.056 0.000 1.152 60 T HN 0.643 nan 8.240 nan 0.000 0.510 61 E N -0.056 120.229 120.200 0.142 0.000 2.118 61 E HA -0.179 4.173 4.350 0.004 0.000 0.195 61 E C 1.786 178.498 176.600 0.186 0.000 0.992 61 E CA 1.133 57.645 56.400 0.187 0.000 0.804 61 E CB 0.001 29.778 29.700 0.129 0.000 0.741 61 E HN 0.729 nan 8.360 nan 0.000 0.458 62 E N 0.566 120.850 120.200 0.139 0.000 2.110 62 E HA -0.214 4.138 4.350 0.004 0.000 0.193 62 E C 1.658 178.354 176.600 0.159 0.000 0.988 62 E CA 1.370 57.843 56.400 0.121 0.000 0.804 62 E CB 0.014 29.765 29.700 0.085 0.000 0.745 62 E HN 0.371 nan 8.360 nan 0.000 0.458 63 E N -1.477 118.849 120.200 0.211 0.000 2.276 63 E HA -0.043 4.310 4.350 0.004 0.000 0.193 63 E C 0.053 176.935 176.600 0.470 0.000 0.983 63 E CA -0.226 56.341 56.400 0.279 0.000 0.861 63 E CB -0.029 29.793 29.700 0.203 0.000 0.817 63 E HN 0.240 nan 8.360 nan 0.000 0.485 64 F N 3.764 123.870 119.950 0.260 0.000 2.652 64 F HA 0.140 4.669 4.527 0.003 0.000 0.352 64 F C 0.039 175.938 175.800 0.165 0.000 1.259 64 F CA -1.064 57.072 58.000 0.227 0.000 1.249 64 F CB 0.286 39.357 39.000 0.119 0.000 1.628 64 F HN -0.169 nan 8.300 nan 0.000 0.654 65 V N 1.038 120.975 119.914 0.038 0.000 3.036 65 V HA 0.340 4.463 4.120 0.004 0.000 0.308 65 V C 0.300 176.303 176.094 -0.152 0.000 1.070 65 V CA -1.118 61.156 62.300 -0.043 0.000 1.056 65 V CB 1.018 32.858 31.823 0.028 0.000 1.084 65 V HN 0.460 nan 8.190 nan 0.000 0.471 66 E N 1.237 121.371 120.200 -0.109 0.000 2.568 66 E HA 0.421 4.774 4.350 0.004 0.000 0.262 66 E C 0.377 176.914 176.600 -0.104 0.000 0.961 66 E CA 1.178 57.522 56.400 -0.093 0.000 0.945 66 E CB 0.357 30.030 29.700 -0.046 0.000 0.924 66 E HN 1.216 nan 8.360 nan 0.000 0.467 67 G N 1.777 110.512 108.800 -0.110 0.000 2.320 67 G HA2 0.239 4.202 3.960 0.004 0.000 0.297 67 G HA3 0.239 4.202 3.960 0.004 0.000 0.297 67 G C -1.305 173.421 174.900 -0.291 0.000 1.344 67 G CA -1.062 43.878 45.100 -0.266 0.000 0.851 67 G HN 0.385 nan 8.290 nan 0.000 0.567 68 I N 0.605 120.933 120.570 -0.404 0.000 2.359 68 I HA 0.495 4.668 4.170 0.004 0.000 0.294 68 I C -0.849 175.029 176.117 -0.397 0.000 0.987 68 I CA -0.613 60.520 61.300 -0.277 0.000 1.225 68 I CB 1.308 39.209 38.000 -0.165 0.000 1.366 68 I HN 0.399 nan 8.210 nan 0.000 0.466 69 Y N 4.487 124.573 120.300 -0.356 0.000 2.524 69 Y HA 0.492 5.046 4.550 0.006 0.000 0.344 69 Y C -0.128 175.584 175.900 -0.313 0.000 1.012 69 Y CA -0.912 56.981 58.100 -0.345 0.000 1.068 69 Y CB 2.043 40.079 38.460 -0.708 0.000 1.249 69 Y HN 0.398 nan 8.280 nan 0.000 0.468 70 K N 1.661 122.011 120.400 -0.085 0.000 2.376 70 K HA 0.736 5.059 4.320 0.004 0.000 0.257 70 K C -2.101 174.505 176.600 0.011 0.000 0.939 70 K CA -0.596 55.545 56.287 -0.243 0.000 0.809 70 K CB 1.368 33.290 32.500 -0.964 0.000 1.121 70 K HN 0.515 nan 8.250 nan 0.000 0.425 71 V N 3.975 123.929 119.914 0.068 0.000 2.370 71 V HA 0.292 4.414 4.120 0.004 0.000 0.283 71 V C -0.515 175.589 176.094 0.016 0.000 1.023 71 V CA -0.632 61.716 62.300 0.080 0.000 0.857 71 V CB 1.192 33.092 31.823 0.128 0.000 0.985 71 V HN 0.849 nan 8.190 nan 0.000 0.443 72 E N 5.288 125.499 120.200 0.018 0.000 2.145 72 E HA 0.571 4.923 4.350 0.004 0.000 0.270 72 E C -1.302 175.284 176.600 -0.023 0.000 0.906 72 E CA -0.616 55.752 56.400 -0.053 0.000 0.761 72 E CB 1.402 31.066 29.700 -0.060 0.000 1.116 72 E HN 0.664 nan 8.360 nan 0.000 0.408 73 I N 3.823 124.360 120.570 -0.055 0.000 2.355 73 I HA 0.127 4.299 4.170 0.004 0.000 0.288 73 I C -0.250 175.865 176.117 -0.003 0.000 0.999 73 I CA -0.784 60.483 61.300 -0.054 0.000 1.163 73 I CB 1.433 39.358 38.000 -0.125 0.000 1.316 73 I HN 0.518 nan 8.210 nan 0.000 0.454 74 D N 4.940 125.360 120.400 0.034 0.000 2.545 74 D HA -0.001 4.642 4.640 0.004 0.000 0.227 74 D C 1.481 177.818 176.300 0.061 0.000 1.150 74 D CA -0.053 53.996 54.000 0.082 0.000 1.046 74 D CB 0.553 41.410 40.800 0.096 0.000 1.098 74 D HN 0.668 nan 8.370 nan 0.000 0.502 75 T N -0.184 114.412 114.554 0.069 0.000 2.951 75 T HA -0.137 4.216 4.350 0.004 0.000 0.268 75 T C 1.776 176.613 174.700 0.228 0.000 1.073 75 T CA 0.673 62.828 62.100 0.093 0.000 1.134 75 T CB 0.013 68.973 68.868 0.153 0.000 0.884 75 T HN 0.260 nan 8.240 nan 0.000 0.479 76 K N 1.151 121.675 120.400 0.207 0.000 2.009 76 K HA -0.102 4.220 4.320 0.004 0.000 0.210 76 K C 2.596 179.299 176.600 0.171 0.000 1.049 76 K CA 1.648 58.059 56.287 0.206 0.000 0.929 76 K CB -0.402 32.163 32.500 0.108 0.000 0.714 76 K HN 0.342 nan 8.250 nan 0.000 0.440 77 S N 0.080 115.849 115.700 0.115 0.000 2.383 77 S HA -0.188 4.285 4.470 0.004 0.000 0.229 77 S C 1.590 176.222 174.600 0.053 0.000 1.030 77 S CA 1.376 59.623 58.200 0.077 0.000 1.002 77 S CB -0.482 62.756 63.200 0.064 0.000 0.829 77 S HN 0.430 nan 8.310 nan 0.000 0.467 78 Y N 0.736 120.977 120.300 -0.098 0.000 2.097 78 Y HA -0.251 4.302 4.550 0.004 0.000 0.282 78 Y C 1.934 177.688 175.900 -0.244 0.000 1.152 78 Y CA 1.707 59.657 58.100 -0.249 0.000 1.136 78 Y CB -0.420 37.767 38.460 -0.454 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.498 79 W N 0.668 121.983 121.300 0.025 0.000 2.388 79 W HA -0.092 4.570 4.660 0.004 0.000 0.294 79 W C 2.372 178.839 176.519 -0.086 0.000 1.212 79 W CA 1.091 58.401 57.345 -0.059 0.000 1.271 79 W CB -0.134 29.365 29.460 0.065 0.000 1.126 79 W HN -0.082 nan 8.180 nan 0.000 0.535 80 K N 0.248 120.737 120.400 0.150 0.000 2.097 80 K HA -0.132 4.191 4.320 0.004 0.000 0.206 80 K C 2.240 178.848 176.600 0.013 0.000 1.049 80 K CA 1.411 57.746 56.287 0.080 0.000 0.933 80 K CB -0.550 31.988 32.500 0.063 0.000 0.717 80 K HN 0.098 nan 8.250 nan 0.000 0.442 81 A N 1.019 123.806 122.820 -0.054 0.000 2.076 81 A HA -0.105 4.218 4.320 0.004 0.000 0.220 81 A C 1.777 179.300 177.584 -0.101 0.000 1.160 81 A CA 1.204 53.186 52.037 -0.091 0.000 0.653 81 A CB -0.403 18.511 19.000 -0.143 0.000 0.801 81 A HN 0.198 nan 8.150 nan 0.000 0.455 82 L N -1.408 119.751 121.223 -0.108 0.000 2.628 82 L HA 0.250 4.593 4.340 0.004 0.000 0.229 82 L C 1.467 178.357 176.870 0.035 0.000 1.137 82 L CA 0.356 55.163 54.840 -0.054 0.000 0.909 82 L CB -0.238 41.779 42.059 -0.071 0.000 1.137 82 L HN 0.517 nan 8.230 nan 0.000 0.470 83 G N 1.632 110.456 108.800 0.041 0.000 2.198 83 G HA2 -0.288 3.674 3.960 0.004 0.000 0.260 83 G HA3 -0.288 3.674 3.960 0.004 0.000 0.260 83 G C 0.001 174.947 174.900 0.076 0.000 1.025 83 G CA 0.129 45.260 45.100 0.051 0.000 0.769 83 G HN 0.358 nan 8.290 nan 0.000 0.507 84 I N 1.302 121.946 120.570 0.124 0.000 2.406 84 I HA 0.392 4.565 4.170 0.004 0.000 0.290 84 I C 0.621 176.796 176.117 0.096 0.000 0.999 84 I CA -0.768 60.600 61.300 0.113 0.000 1.124 84 I CB 2.072 40.163 38.000 0.152 0.000 1.289 84 I HN 0.229 nan 8.210 nan 0.000 0.441 85 S N 7.142 122.870 115.700 0.047 0.000 2.448 85 S HA 0.470 4.943 4.470 0.004 0.000 0.279 85 S C -2.301 172.249 174.600 -0.083 0.000 1.195 85 S CA -1.107 57.108 58.200 0.024 0.000 1.051 85 S CB 0.269 63.495 63.200 0.044 0.000 0.948 85 S HN 0.370 nan 8.310 nan 0.000 0.493 86 P HA 0.359 nan 4.420 nan 0.000 0.283 86 P C 0.116 177.205 177.300 -0.352 0.000 1.278 86 P CA -0.846 62.096 63.100 -0.263 0.000 0.834 86 P CB 0.785 32.511 31.700 0.043 0.000 1.150 87 F N 0.374 119.903 119.950 -0.701 0.000 2.274 87 F HA 0.142 4.672 4.527 0.005 0.000 0.288 87 F C 0.810 176.353 175.800 -0.429 0.000 1.069 87 F CA 0.730 58.299 58.000 -0.719 0.000 1.343 87 F CB -0.593 37.799 39.000 -1.013 0.000 1.089 87 F HN 0.265 nan 8.300 nan 0.000 0.517 88 H N 0.794 119.782 119.070 -0.137 0.000 2.562 88 H HA 0.164 4.723 4.556 0.004 0.000 0.352 88 H C 1.210 176.427 175.328 -0.185 0.000 1.125 88 H CA -0.063 55.888 56.048 -0.163 0.000 1.379 88 H CB 0.743 30.584 29.762 0.132 0.000 1.464 88 H HN 0.063 nan 8.280 nan 0.000 0.563 89 E N 1.664 121.749 120.200 -0.191 0.000 2.106 89 E HA -0.076 4.277 4.350 0.004 0.000 0.192 89 E C 0.345 176.845 176.600 -0.166 0.000 0.984 89 E CA 1.205 57.455 56.400 -0.250 0.000 0.806 89 E CB 0.130 29.573 29.700 -0.428 0.000 0.750 89 E HN 0.788 nan 8.360 nan 0.000 0.458 90 H N -3.465 115.633 119.070 0.046 0.000 2.917 90 H HA 0.641 5.200 4.556 0.005 0.000 0.299 90 H C -1.326 173.935 175.328 -0.112 0.000 1.418 90 H CA -0.827 55.212 56.048 -0.015 0.000 1.138 90 H CB 0.867 30.614 29.762 -0.026 0.000 1.830 90 H HN -0.041 nan 8.280 nan 0.000 0.514 91 A N 1.087 123.876 122.820 -0.053 0.000 2.317 91 A HA 0.494 4.816 4.320 0.004 0.000 0.327 91 A C -0.453 177.069 177.584 -0.104 0.000 1.178 91 A CA -0.722 51.066 52.037 -0.416 0.000 0.817 91 A CB 1.083 19.471 19.000 -1.021 0.000 1.189 91 A HN 0.588 nan 8.150 nan 0.000 0.489 92 E N 1.152 121.364 120.200 0.021 0.000 2.238 92 E HA 0.563 4.916 4.350 0.004 0.000 0.267 92 E C -1.496 175.154 176.600 0.083 0.000 0.887 92 E CA -0.842 55.574 56.400 0.026 0.000 0.769 92 E CB 2.388 32.104 29.700 0.028 0.000 1.187 92 E HN 0.284 nan 8.360 nan 0.000 0.416 93 V N 2.240 122.202 119.914 0.080 0.000 2.482 93 V HA 0.263 4.385 4.120 0.004 0.000 0.295 93 V C -0.553 175.670 176.094 0.216 0.000 1.026 93 V CA -0.793 61.607 62.300 0.167 0.000 0.856 93 V CB 1.792 33.714 31.823 0.165 0.000 1.001 93 V HN 0.433 nan 8.190 nan 0.000 0.424 94 V N 6.654 126.702 119.914 0.224 0.000 2.448 94 V HA 0.736 4.859 4.120 0.004 0.000 0.295 94 V C -0.572 175.701 176.094 0.299 0.000 1.025 94 V CA -0.525 61.885 62.300 0.185 0.000 0.859 94 V CB 1.333 33.247 31.823 0.151 0.000 0.988 94 V HN 0.822 nan 8.190 nan 0.000 0.431 95 F N 1.193 121.228 119.950 0.141 0.000 2.668 95 F HA 0.754 5.285 4.527 0.007 0.000 0.309 95 F C -0.453 175.422 175.800 0.124 0.000 1.117 95 F CA -0.850 57.218 58.000 0.114 0.000 0.951 95 F CB 1.488 40.537 39.000 0.082 0.000 1.323 95 F HN 0.223 nan 8.300 nan 0.000 0.451 96 T N 2.306 116.985 114.554 0.208 0.000 2.771 96 T HA 0.667 5.020 4.350 0.004 0.000 0.291 96 T C -0.042 174.784 174.700 0.210 0.000 0.954 96 T CA -0.189 61.972 62.100 0.101 0.000 1.045 96 T CB 1.027 69.947 68.868 0.087 0.000 0.917 96 T HN 0.897 nan 8.240 nan 0.000 0.484 97 A N 3.232 126.091 122.820 0.064 0.000 2.320 97 A HA 0.400 4.722 4.320 0.004 0.000 0.287 97 A C 1.073 178.697 177.584 0.067 0.000 1.181 97 A CA -0.548 51.479 52.037 -0.017 0.000 0.831 97 A CB 0.135 18.824 19.000 -0.518 0.000 1.102 97 A HN 0.895 nan 8.150 nan 0.000 0.513 98 N N 1.134 119.969 118.700 0.224 0.000 2.257 98 N HA -0.054 4.689 4.740 0.004 0.000 0.200 98 N C 0.413 175.995 175.510 0.119 0.000 1.163 98 N CA 0.882 54.020 53.050 0.146 0.000 0.891 98 N CB 0.441 39.020 38.487 0.152 0.000 1.067 98 N HN 0.867 nan 8.380 nan 0.000 0.497 99 D N 0.621 121.119 120.400 0.164 0.000 2.394 99 D HA -0.180 4.462 4.640 0.004 0.000 0.169 99 D C -0.447 175.896 176.300 0.071 0.000 1.214 99 D CA 1.269 55.335 54.000 0.110 0.000 1.131 99 D CB -1.787 39.050 40.800 0.062 0.000 1.157 99 D HN 0.303 nan 8.370 nan 0.000 0.455 100 S N 0.912 116.648 115.700 0.060 0.000 2.780 100 S HA 0.456 4.929 4.470 0.004 0.000 0.339 100 S C 0.955 175.573 174.600 0.029 0.000 1.183 100 S CA 0.984 59.208 58.200 0.040 0.000 1.358 100 S CB 0.280 63.502 63.200 0.037 0.000 1.167 100 S HN 1.457 nan 8.310 nan 0.000 0.556 101 G N 3.425 112.240 108.800 0.025 0.000 2.730 101 G HA2 -0.036 3.927 3.960 0.004 0.000 0.686 101 G HA3 -0.036 3.927 3.960 0.004 0.000 0.686 101 G C -3.304 171.606 174.900 0.017 0.000 1.343 101 G CA -0.946 44.163 45.100 0.015 0.000 0.826 101 G HN 0.677 nan 8.290 nan 0.000 0.582 102 P HA 0.490 nan 4.420 nan 0.000 0.282 102 P C -0.230 177.059 177.300 -0.017 0.000 1.274 102 P CA 0.077 63.185 63.100 0.013 0.000 0.770 102 P CB 0.672 32.378 31.700 0.010 0.000 0.867 103 R N 2.454 122.945 120.500 -0.016 0.000 2.532 103 R HA 0.451 4.794 4.340 0.004 0.000 0.297 103 R C -0.318 175.911 176.300 -0.120 0.000 0.984 103 R CA -0.878 55.143 56.100 -0.133 0.000 0.884 103 R CB 2.492 32.642 30.300 -0.250 0.000 1.182 103 R HN 0.330 nan 8.270 nan 0.000 0.442 104 R N 3.184 123.584 120.500 -0.167 0.000 2.346 104 R HA 0.276 4.618 4.340 0.004 0.000 0.311 104 R C -1.267 174.901 176.300 -0.220 0.000 0.983 104 R CA -0.440 55.604 56.100 -0.093 0.000 0.880 104 R CB 0.853 31.123 30.300 -0.049 0.000 1.100 104 R HN 0.573 nan 8.270 nan 0.000 0.453 105 Y N 1.448 121.725 120.300 -0.039 0.000 2.331 105 Y HA 0.259 4.813 4.550 0.006 0.000 0.338 105 Y C 0.335 176.149 175.900 -0.143 0.000 0.976 105 Y CA -0.347 57.691 58.100 -0.104 0.000 1.137 105 Y CB 2.184 40.568 38.460 -0.128 0.000 1.172 105 Y HN 0.355 nan 8.280 nan 0.000 0.478 106 T N 5.462 120.005 114.554 -0.018 0.000 2.758 106 T HA 0.454 4.807 4.350 0.004 0.000 0.285 106 T C -0.374 174.279 174.700 -0.077 0.000 0.981 106 T CA -0.525 61.541 62.100 -0.055 0.000 0.965 106 T CB 0.364 69.200 68.868 -0.053 0.000 0.927 106 T HN 0.273 nan 8.240 nan 0.000 0.448 107 I N 3.487 123.998 120.570 -0.098 0.000 2.330 107 I HA 0.542 4.715 4.170 0.004 0.000 0.289 107 I C 0.374 176.447 176.117 -0.073 0.000 1.001 107 I CA -0.891 60.350 61.300 -0.099 0.000 1.193 107 I CB 0.588 38.525 38.000 -0.106 0.000 1.345 107 I HN 0.643 nan 8.210 nan 0.000 0.461 108 A N 5.659 128.449 122.820 -0.049 0.000 2.330 108 A HA 0.915 5.238 4.320 0.004 0.000 0.327 108 A C -0.352 177.225 177.584 -0.012 0.000 1.155 108 A CA -0.513 51.501 52.037 -0.039 0.000 0.803 108 A CB 1.434 20.416 19.000 -0.028 0.000 1.208 108 A HN 0.782 nan 8.150 nan 0.000 0.477 109 A N 1.483 124.291 122.820 -0.021 0.000 2.355 109 A HA 0.697 5.019 4.320 0.004 0.000 0.317 109 A C -1.213 176.383 177.584 0.021 0.000 1.094 109 A CA -0.447 51.598 52.037 0.012 0.000 0.764 109 A CB 1.138 20.114 19.000 -0.041 0.000 1.230 109 A HN 1.541 nan 8.150 nan 0.000 0.448 110 L N 3.128 124.402 121.223 0.085 0.000 2.319 110 L HA 0.640 4.982 4.340 0.004 0.000 0.281 110 L C -1.282 175.698 176.870 0.183 0.000 1.005 110 L CA -0.214 54.686 54.840 0.100 0.000 0.828 110 L CB 0.960 43.075 42.059 0.094 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.581 125.929 121.223 0.208 0.000 2.296 111 L HA 0.643 4.986 4.340 0.004 0.000 0.286 111 L C -0.074 177.142 176.870 0.576 0.000 1.023 111 L CA -0.316 54.757 54.840 0.389 0.000 0.812 111 L CB 1.623 43.867 42.059 0.307 0.000 1.223 111 L HN 0.645 nan 8.230 nan 0.000 0.421 112 S N 2.519 118.501 115.700 0.470 0.000 2.634 112 S HA 0.455 4.927 4.470 0.004 0.000 0.296 112 S C -1.977 172.537 174.600 -0.144 0.000 1.104 112 S CA -1.047 57.274 58.200 0.201 0.000 0.920 112 S CB 2.352 65.627 63.200 0.125 0.000 1.111 112 S HN 0.359 nan 8.310 nan 0.000 0.493 113 P HA -0.075 nan 4.420 nan 0.000 0.216 113 P C 0.046 177.165 177.300 -0.300 0.000 1.150 113 P CA 1.470 64.080 63.100 -0.817 0.000 0.843 113 P CB 0.050 31.405 31.700 -0.574 0.000 0.787 114 Y N -2.139 118.113 120.300 -0.081 0.000 2.660 114 Y HA 0.457 5.010 4.550 0.005 0.000 0.254 114 Y C 0.658 176.639 175.900 0.135 0.000 1.176 114 Y CA -0.128 57.966 58.100 -0.010 0.000 1.195 114 Y CB 0.606 38.964 38.460 -0.171 0.000 1.190 114 Y HN -0.174 nan 8.280 nan 0.000 0.535 115 S N 0.122 116.031 115.700 0.349 0.000 2.537 115 S HA 0.651 5.124 4.470 0.004 0.000 0.271 115 S C -1.743 173.026 174.600 0.282 0.000 1.148 115 S CA -0.514 57.843 58.200 0.262 0.000 0.868 115 S CB 0.814 64.086 63.200 0.121 0.000 1.115 115 S HN 0.201 nan 8.310 nan 0.000 0.461 116 Y N 0.013 120.351 120.300 0.062 0.000 2.597 116 Y HA 0.851 5.404 4.550 0.005 0.000 0.340 116 Y C -0.633 175.280 175.900 0.021 0.000 1.097 116 Y CA -0.937 57.185 58.100 0.037 0.000 1.037 116 Y CB 1.185 39.639 38.460 -0.010 0.000 1.305 116 Y HN 0.545 nan 8.280 nan 0.000 0.463 117 S N 0.879 116.703 115.700 0.205 0.000 2.526 117 S HA 0.750 5.223 4.470 0.004 0.000 0.293 117 S C -1.294 173.419 174.600 0.188 0.000 1.092 117 S CA -0.301 57.962 58.200 0.105 0.000 0.980 117 S CB 1.749 64.987 63.200 0.063 0.000 1.048 117 S HN 1.012 nan 8.310 nan 0.000 0.483 118 T N 1.777 116.419 114.554 0.147 0.000 2.893 118 T HA 0.692 5.045 4.350 0.004 0.000 0.293 118 T C -1.062 173.676 174.700 0.063 0.000 1.027 118 T CA -0.295 61.877 62.100 0.120 0.000 0.988 118 T CB 1.763 70.727 68.868 0.160 0.000 1.043 118 T HN 0.665 nan 8.240 nan 0.000 0.461 119 T N 1.763 116.336 114.554 0.032 0.000 2.903 119 T HA 0.774 5.127 4.350 0.004 0.000 0.299 119 T C -1.447 173.244 174.700 -0.016 0.000 1.093 119 T CA -0.364 61.743 62.100 0.012 0.000 1.002 119 T CB 1.305 70.179 68.868 0.010 0.000 1.127 119 T HN 0.937 nan 8.240 nan 0.000 0.488 120 A N 2.758 125.563 122.820 -0.025 0.000 2.331 120 A HA 0.758 5.081 4.320 0.004 0.000 0.320 120 A C -0.877 176.682 177.584 -0.041 0.000 1.138 120 A CA -0.566 51.438 52.037 -0.055 0.000 0.790 120 A CB 1.243 20.198 19.000 -0.074 0.000 1.206 120 A HN 0.756 nan 8.150 nan 0.000 0.470 121 V N 3.180 123.063 119.914 -0.051 0.000 2.357 121 V HA 0.400 4.523 4.120 0.004 0.000 0.284 121 V C -0.404 175.635 176.094 -0.091 0.000 1.018 121 V CA -0.489 61.778 62.300 -0.056 0.000 0.841 121 V CB 1.265 33.060 31.823 -0.046 0.000 0.991 121 V HN 0.602 nan 8.190 nan 0.000 0.437 122 V N 5.024 124.867 119.914 -0.117 0.000 2.334 122 V HA 0.628 4.750 4.120 0.004 0.000 0.281 122 V C 0.430 176.425 176.094 -0.166 0.000 1.016 122 V CA -0.195 61.971 62.300 -0.224 0.000 0.832 122 V CB 1.412 33.075 31.823 -0.267 0.000 0.999 122 V HN 1.038 nan 8.190 nan 0.000 0.439 123 T N 0.000 114.457 114.554 -0.162 0.000 3.816 123 T HA 0.000 4.353 4.350 0.004 0.000 0.228 123 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 123 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658