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 1dvq_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 175.007 174.990 0.028 0.000 1.270 10 C CA 0.000 59.035 59.018 0.028 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.083 nan 4.420 nan 0.000 0.225 11 P C 0.052 177.356 177.300 0.007 0.000 1.156 11 P CA 0.606 63.762 63.100 0.094 0.000 0.787 11 P CB 0.517 32.355 31.700 0.230 0.000 0.802 12 L N 0.035 121.138 121.223 -0.199 0.000 2.441 12 L HA 0.578 4.919 4.340 0.001 0.000 0.270 12 L C -1.000 175.768 176.870 -0.170 0.000 0.973 12 L CA -0.727 53.966 54.840 -0.245 0.000 0.842 12 L CB 1.871 43.566 42.059 -0.607 0.000 1.239 12 L HN -0.209 nan 8.230 nan 0.000 0.406 13 M N 5.025 124.546 119.600 -0.132 0.000 2.518 13 M HA 0.653 5.134 4.480 0.001 0.000 0.300 13 M C -1.825 174.362 176.300 -0.189 0.000 1.175 13 M CA -0.614 54.566 55.300 -0.200 0.000 0.890 13 M CB 2.336 34.811 32.600 -0.210 0.000 1.710 13 M HN 0.377 nan 8.290 nan 0.000 0.453 14 V N 3.625 123.402 119.914 -0.229 0.000 2.680 14 V HA 0.587 4.708 4.120 0.001 0.000 0.309 14 V C -0.720 175.260 176.094 -0.189 0.000 1.052 14 V CA -0.837 61.358 62.300 -0.175 0.000 0.908 14 V CB 2.257 33.993 31.823 -0.145 0.000 1.001 14 V HN 0.832 nan 8.190 nan 0.000 0.431 15 K N 2.943 123.258 120.400 -0.142 0.000 2.471 15 K HA 0.790 5.110 4.320 0.001 0.000 0.252 15 K C -1.954 174.579 176.600 -0.111 0.000 0.938 15 K CA -0.455 55.758 56.287 -0.123 0.000 0.796 15 K CB 2.213 34.656 32.500 -0.094 0.000 1.161 15 K HN 0.486 nan 8.250 nan 0.000 0.425 16 V N 5.525 125.361 119.914 -0.129 0.000 2.531 16 V HA 0.494 4.614 4.120 0.001 0.000 0.301 16 V C -0.496 175.511 176.094 -0.146 0.000 1.034 16 V CA -0.888 61.319 62.300 -0.154 0.000 0.865 16 V CB 1.489 33.172 31.823 -0.234 0.000 0.995 16 V HN 0.695 nan 8.190 nan 0.000 0.424 17 L N 2.945 124.107 121.223 -0.102 0.000 2.333 17 L HA 0.659 5.000 4.340 0.001 0.000 0.269 17 L C -0.694 176.154 176.870 -0.035 0.000 1.010 17 L CA -0.602 54.203 54.840 -0.057 0.000 0.818 17 L CB 2.228 44.284 42.059 -0.006 0.000 1.306 17 L HN 0.563 nan 8.230 nan 0.000 0.430 18 D N 1.030 121.440 120.400 0.017 0.000 2.392 18 D HA 0.353 4.994 4.640 0.001 0.000 0.228 18 D C 0.325 176.742 176.300 0.194 0.000 1.074 18 D CA -0.322 53.756 54.000 0.130 0.000 0.838 18 D CB 2.222 43.115 40.800 0.154 0.000 1.067 18 D HN 0.608 nan 8.370 nan 0.000 0.511 19 A N 3.287 126.263 122.820 0.260 0.000 2.208 19 A HA 0.052 4.372 4.320 0.001 0.000 0.209 19 A C 1.790 179.499 177.584 0.208 0.000 1.161 19 A CA 0.365 52.524 52.037 0.203 0.000 0.782 19 A CB 0.211 19.323 19.000 0.186 0.000 0.816 19 A HN 0.477 nan 8.150 nan 0.000 0.477 20 V N -0.544 119.551 119.914 0.302 0.000 2.575 20 V HA -0.048 4.073 4.120 0.001 0.000 0.242 20 V C 2.283 178.491 176.094 0.190 0.000 1.045 20 V CA 1.505 63.952 62.300 0.245 0.000 1.065 20 V CB -0.477 31.546 31.823 0.333 0.000 0.717 20 V HN 0.520 nan 8.190 nan 0.000 0.467 21 R N 0.045 120.668 120.500 0.205 0.000 2.308 21 R HA 0.298 4.638 4.340 0.001 0.000 0.202 21 R C 1.362 177.725 176.300 0.105 0.000 0.898 21 R CA 0.638 56.822 56.100 0.141 0.000 1.046 21 R CB 0.453 30.837 30.300 0.140 0.000 1.026 21 R HN 0.508 nan 8.270 nan 0.000 0.512 22 G N 2.220 111.085 108.800 0.109 0.000 2.298 22 G HA2 -0.281 3.679 3.960 0.001 0.000 0.287 22 G HA3 -0.281 3.679 3.960 0.001 0.000 0.287 22 G C -0.132 174.805 174.900 0.063 0.000 1.075 22 G CA 0.543 45.690 45.100 0.078 0.000 0.960 22 G HN 0.455 nan 8.290 nan 0.000 0.502 23 S N -1.442 114.298 115.700 0.068 0.000 2.671 23 S HA 0.895 5.365 4.470 0.001 0.000 0.277 23 S C -3.073 171.544 174.600 0.028 0.000 1.165 23 S CA -1.113 57.115 58.200 0.047 0.000 0.822 23 S CB 3.139 66.371 63.200 0.054 0.000 1.150 23 S HN 0.275 nan 8.310 nan 0.000 0.479 24 P HA 0.366 nan 4.420 nan 0.000 0.274 24 P C -0.865 176.402 177.300 -0.054 0.000 1.231 24 P CA -0.175 62.907 63.100 -0.029 0.000 0.790 24 P CB 0.480 32.165 31.700 -0.024 0.000 0.951 25 A N 4.297 127.019 122.820 -0.164 0.000 2.343 25 A HA 0.393 4.713 4.320 0.001 0.000 0.305 25 A C 0.497 177.944 177.584 -0.229 0.000 1.308 25 A CA -0.571 51.256 52.037 -0.350 0.000 0.949 25 A CB -0.896 17.629 19.000 -0.791 0.000 1.148 25 A HN 0.441 nan 8.150 nan 0.000 0.545 26 I N 2.119 122.663 120.570 -0.043 0.000 2.472 26 I HA 0.160 4.330 4.170 0.001 0.000 0.290 26 I C 0.272 176.400 176.117 0.018 0.000 1.016 26 I CA -0.518 60.776 61.300 -0.010 0.000 1.348 26 I CB 0.648 38.664 38.000 0.026 0.000 1.417 26 I HN 0.722 nan 8.210 nan 0.000 0.521 27 N N 2.298 120.989 118.700 -0.014 0.000 2.754 27 N HA -0.135 4.605 4.740 0.001 0.000 0.248 27 N C -0.804 174.702 175.510 -0.006 0.000 1.093 27 N CA 0.348 53.396 53.050 -0.004 0.000 0.699 27 N CB -1.129 37.372 38.487 0.022 0.000 1.016 27 N HN 0.269 nan 8.380 nan 0.000 0.552 28 V N 0.528 120.398 119.914 -0.074 0.000 2.461 28 V HA 0.550 4.670 4.120 0.001 0.000 0.275 28 V C 1.027 177.076 176.094 -0.076 0.000 1.047 28 V CA -0.734 61.505 62.300 -0.101 0.000 0.955 28 V CB 1.548 33.212 31.823 -0.265 0.000 0.988 28 V HN 0.376 nan 8.190 nan 0.000 0.471 29 A N 5.399 128.203 122.820 -0.027 0.000 2.409 29 A HA 0.631 4.951 4.320 0.001 0.000 0.262 29 A C -0.388 177.188 177.584 -0.013 0.000 1.113 29 A CA -0.198 51.829 52.037 -0.017 0.000 0.790 29 A CB 0.447 19.494 19.000 0.079 0.000 1.046 29 A HN 0.701 nan 8.150 nan 0.000 0.496 30 V N 3.857 123.708 119.914 -0.104 0.000 2.588 30 V HA 0.390 4.510 4.120 0.001 0.000 0.304 30 V C -0.982 174.977 176.094 -0.225 0.000 1.042 30 V CA -0.521 61.727 62.300 -0.087 0.000 0.877 30 V CB 1.660 33.414 31.823 -0.115 0.000 0.996 30 V HN 0.992 nan 8.190 nan 0.000 0.425 31 H N 2.032 121.035 119.070 -0.111 0.000 2.529 31 H HA 0.732 5.289 4.556 0.001 0.000 0.348 31 H C -0.625 174.537 175.328 -0.277 0.000 1.079 31 H CA -0.490 55.419 56.048 -0.231 0.000 1.198 31 H CB 2.055 31.692 29.762 -0.209 0.000 1.521 31 H HN 0.440 nan 8.280 nan 0.000 0.514 32 V N 4.380 124.125 119.914 -0.282 0.000 2.513 32 V HA 0.436 4.556 4.120 0.001 0.000 0.299 32 V C -0.705 175.205 176.094 -0.306 0.000 1.035 32 V CA -0.665 61.574 62.300 -0.102 0.000 0.889 32 V CB 0.904 32.805 31.823 0.131 0.000 0.988 32 V HN 0.544 nan 8.190 nan 0.000 0.440 33 F N 2.586 122.618 119.950 0.136 0.000 2.577 33 F HA 0.731 5.258 4.527 0.001 0.000 0.318 33 F C 0.100 175.998 175.800 0.162 0.000 1.065 33 F CA -0.794 57.309 58.000 0.171 0.000 0.929 33 F CB 2.008 41.037 39.000 0.048 0.000 1.237 33 F HN 0.317 nan 8.300 nan 0.000 0.468 34 R N 1.791 122.485 120.500 0.323 0.000 2.599 34 R HA 0.406 4.746 4.340 0.001 0.000 0.295 34 R C -1.027 175.304 176.300 0.051 0.000 0.963 34 R CA -0.880 55.139 56.100 -0.135 0.000 0.883 34 R CB 1.508 31.543 30.300 -0.442 0.000 1.171 34 R HN 0.694 nan 8.270 nan 0.000 0.450 35 K N 2.682 122.956 120.400 -0.210 0.000 2.383 35 K HA 0.252 4.572 4.320 0.001 0.000 0.286 35 K C -0.538 175.865 176.600 -0.329 0.000 1.051 35 K CA -0.065 55.908 56.287 -0.524 0.000 0.974 35 K CB 1.046 33.037 32.500 -0.848 0.000 0.968 35 K HN 0.672 nan 8.250 nan 0.000 0.475 36 A N 3.253 125.925 122.820 -0.248 0.000 2.246 36 A HA 0.461 4.781 4.320 0.001 0.000 0.291 36 A C 1.184 178.665 177.584 -0.172 0.000 1.103 36 A CA 0.339 52.282 52.037 -0.157 0.000 0.844 36 A CB 0.504 19.454 19.000 -0.084 0.000 1.136 36 A HN 0.913 nan 8.150 nan 0.000 0.500 37 A N 0.350 123.099 122.820 -0.118 0.000 1.917 37 A HA -0.185 4.136 4.320 0.001 0.000 0.219 37 A C 1.350 178.866 177.584 -0.114 0.000 1.182 37 A CA 2.087 54.060 52.037 -0.107 0.000 0.633 37 A CB -0.739 18.218 19.000 -0.072 0.000 0.819 37 A HN 0.887 nan 8.150 nan 0.000 0.448 38 D N -0.906 119.431 120.400 -0.106 0.000 2.400 38 D HA 0.008 4.649 4.640 0.001 0.000 0.243 38 D C -0.668 175.548 176.300 -0.142 0.000 1.184 38 D CA 0.551 54.490 54.000 -0.102 0.000 0.853 38 D CB -0.677 40.080 40.800 -0.073 0.000 0.944 38 D HN 0.419 nan 8.370 nan 0.000 0.501 39 D N -0.241 120.039 120.400 -0.201 0.000 2.837 39 D HA -0.135 4.505 4.640 0.001 0.000 0.230 39 D C -0.601 175.491 176.300 -0.346 0.000 1.152 39 D CA 0.918 54.745 54.000 -0.289 0.000 0.736 39 D CB -1.618 39.052 40.800 -0.217 0.000 1.084 39 D HN 0.307 nan 8.370 nan 0.000 0.429 40 T N -0.320 114.053 114.554 -0.302 0.000 2.888 40 T HA 0.412 4.763 4.350 0.001 0.000 0.284 40 T C 0.059 174.615 174.700 -0.241 0.000 1.017 40 T CA -0.463 61.499 62.100 -0.230 0.000 1.022 40 T CB 1.054 69.871 68.868 -0.085 0.000 1.013 40 T HN 0.053 nan 8.240 nan 0.000 0.465 41 W N 3.445 124.709 121.300 -0.060 0.000 2.416 41 W HA 0.345 5.005 4.660 -0.001 0.000 0.318 41 W C 0.716 177.292 176.519 0.094 0.000 1.150 41 W CA -0.769 56.553 57.345 -0.039 0.000 1.392 41 W CB 0.325 29.657 29.460 -0.214 0.000 1.311 41 W HN 0.636 nan 8.180 nan 0.000 0.436 42 E N 4.256 124.700 120.200 0.407 0.000 2.191 42 E HA 0.477 4.827 4.350 0.001 0.000 0.278 42 E C -2.535 174.344 176.600 0.464 0.000 0.972 42 E CA -2.633 53.982 56.400 0.359 0.000 0.804 42 E CB 1.385 31.205 29.700 0.199 0.000 1.110 42 E HN 0.046 nan 8.360 nan 0.000 0.394 43 P HA -0.087 nan 4.420 nan 0.000 0.264 43 P C -1.180 176.208 177.300 0.147 0.000 1.183 43 P CA 0.295 63.464 63.100 0.116 0.000 0.763 43 P CB 0.197 31.950 31.700 0.088 0.000 0.807 44 F N 3.139 123.022 119.950 -0.112 0.000 2.581 44 F HA 0.589 5.116 4.527 0.000 0.000 0.278 44 F C 0.084 175.853 175.800 -0.050 0.000 1.000 44 F CA 0.583 58.580 58.000 -0.006 0.000 1.230 44 F CB 0.469 39.537 39.000 0.113 0.000 1.008 44 F HN 0.392 nan 8.300 nan 0.000 0.695 45 A N -0.257 122.497 122.820 -0.109 0.000 2.567 45 A HA 0.650 4.970 4.320 0.001 0.000 0.291 45 A C -1.132 176.322 177.584 -0.217 0.000 1.048 45 A CA 0.064 51.975 52.037 -0.210 0.000 0.661 45 A CB 0.511 19.391 19.000 -0.200 0.000 1.288 45 A HN 0.595 nan 8.150 nan 0.000 0.424 46 S N -0.765 114.786 115.700 -0.248 0.000 2.587 46 S HA 0.977 5.447 4.470 0.001 0.000 0.269 46 S C -0.221 174.213 174.600 -0.277 0.000 1.154 46 S CA 0.100 58.087 58.200 -0.355 0.000 0.824 46 S CB 1.094 63.954 63.200 -0.567 0.000 1.118 46 S HN 2.741 nan 8.310 nan 0.000 0.462 47 G N 0.333 108.958 108.800 -0.293 0.000 2.340 47 G HA2 0.564 4.524 3.960 0.001 0.000 0.299 47 G HA3 0.564 4.524 3.960 0.001 0.000 0.299 47 G C -2.352 172.447 174.900 -0.167 0.000 1.291 47 G CA -0.880 44.105 45.100 -0.192 0.000 0.841 47 G HN 0.733 nan 8.290 nan 0.000 0.500 48 K N 0.369 120.701 120.400 -0.113 0.000 2.371 48 K HA 0.607 4.927 4.320 0.001 0.000 0.251 48 K C 0.049 176.602 176.600 -0.079 0.000 0.934 48 K CA -0.629 55.605 56.287 -0.089 0.000 0.798 48 K CB 2.101 34.564 32.500 -0.061 0.000 1.204 48 K HN 0.827 nan 8.250 nan 0.000 0.427 49 T N -0.646 113.855 114.554 -0.088 0.000 2.926 49 T HA 0.089 4.439 4.350 0.001 0.000 0.307 49 T C 0.784 175.454 174.700 -0.050 0.000 1.059 49 T CA -0.624 61.426 62.100 -0.083 0.000 1.122 49 T CB 0.859 69.657 68.868 -0.118 0.000 0.972 49 T HN 0.562 nan 8.240 nan 0.000 0.545 50 S N 1.791 117.475 115.700 -0.028 0.000 2.632 50 S HA 0.244 4.714 4.470 0.001 0.000 0.267 50 S C 1.177 175.771 174.600 -0.011 0.000 1.193 50 S CA -0.864 57.330 58.200 -0.009 0.000 1.003 50 S CB 0.370 63.580 63.200 0.016 0.000 1.073 50 S HN 0.735 nan 8.310 nan 0.000 0.553 51 E N 0.923 121.122 120.200 -0.003 0.000 2.265 51 E HA -0.085 4.265 4.350 0.001 0.000 0.196 51 E C 1.934 178.533 176.600 -0.001 0.000 0.996 51 E CA 1.402 57.801 56.400 -0.001 0.000 0.832 51 E CB -0.551 29.150 29.700 0.001 0.000 0.756 51 E HN 0.756 nan 8.360 nan 0.000 0.491 52 S N -0.999 114.702 115.700 0.003 0.000 2.605 52 S HA 0.279 4.749 4.470 0.001 0.000 0.217 52 S C 1.482 176.076 174.600 -0.011 0.000 0.958 52 S CA 0.412 58.615 58.200 0.005 0.000 0.919 52 S CB 0.339 63.553 63.200 0.024 0.000 0.780 52 S HN 0.263 nan 8.310 nan 0.000 0.507 53 G N 0.743 109.524 108.800 -0.031 0.000 2.153 53 G HA2 -0.240 3.721 3.960 0.001 0.000 0.252 53 G HA3 -0.240 3.721 3.960 0.001 0.000 0.252 53 G C -0.295 174.556 174.900 -0.082 0.000 0.994 53 G CA 0.325 45.382 45.100 -0.072 0.000 0.698 53 G HN 0.633 nan 8.290 nan 0.000 0.521 54 E N -1.105 119.066 120.200 -0.049 0.000 2.235 54 E HA 0.722 5.072 4.350 0.001 0.000 0.265 54 E C -0.880 175.655 176.600 -0.108 0.000 0.940 54 E CA -1.128 55.215 56.400 -0.096 0.000 0.819 54 E CB 2.230 31.927 29.700 -0.005 0.000 1.206 54 E HN 0.205 nan 8.360 nan 0.000 0.409 55 L N 2.363 123.435 121.223 -0.251 0.000 2.406 55 L HA 0.363 4.703 4.340 0.001 0.000 0.270 55 L C -1.595 175.092 176.870 -0.306 0.000 0.982 55 L CA -0.217 54.514 54.840 -0.182 0.000 0.843 55 L CB 0.692 42.657 42.059 -0.157 0.000 1.225 55 L HN 0.557 nan 8.230 nan 0.000 0.412 56 H N 2.563 121.591 119.070 -0.070 0.000 2.693 56 H HA 0.751 5.308 4.556 0.001 0.000 0.348 56 H C 0.841 176.124 175.328 -0.074 0.000 1.222 56 H CA -0.223 55.785 56.048 -0.068 0.000 1.270 56 H CB 1.536 31.266 29.762 -0.054 0.000 1.798 56 H HN 0.740 nan 8.280 nan 0.000 0.592 57 G N 0.231 109.071 108.800 0.068 0.000 2.249 57 G HA2 -0.286 3.674 3.960 0.001 0.000 0.273 57 G HA3 -0.286 3.674 3.960 0.001 0.000 0.273 57 G C 0.750 175.617 174.900 -0.056 0.000 1.036 57 G CA 0.688 45.786 45.100 -0.003 0.000 0.824 57 G HN 0.515 nan 8.290 nan 0.000 0.504 58 L N -1.311 119.862 121.223 -0.084 0.000 2.093 58 L HA 0.190 4.531 4.340 0.001 0.000 0.208 58 L C 1.740 178.527 176.870 -0.139 0.000 1.085 58 L CA 1.918 56.687 54.840 -0.117 0.000 0.755 58 L CB 0.015 42.002 42.059 -0.120 0.000 0.904 58 L HN 0.508 nan 8.230 nan 0.000 0.435 59 T N -2.300 112.183 114.554 -0.119 0.000 2.671 59 T HA 0.397 4.748 4.350 0.001 0.000 0.300 59 T C -0.925 173.755 174.700 -0.034 0.000 1.238 59 T CA -0.215 61.828 62.100 -0.096 0.000 1.020 59 T CB 1.633 70.496 68.868 -0.008 0.000 1.503 59 T HN 0.136 nan 8.240 nan 0.000 0.497 60 T N -0.948 113.625 114.554 0.033 0.000 2.930 60 T HA 0.483 4.833 4.350 0.001 0.000 0.290 60 T C 1.154 175.948 174.700 0.155 0.000 1.052 60 T CA -0.216 61.924 62.100 0.066 0.000 1.017 60 T CB 1.657 70.554 68.868 0.049 0.000 1.137 60 T HN 0.800 nan 8.240 nan 0.000 0.511 61 E N 0.318 120.607 120.200 0.149 0.000 2.204 61 E HA -0.200 4.150 4.350 0.001 0.000 0.194 61 E C 1.533 178.245 176.600 0.187 0.000 0.989 61 E CA 1.074 57.596 56.400 0.203 0.000 0.824 61 E CB -0.115 29.675 29.700 0.151 0.000 0.756 61 E HN 0.700 nan 8.360 nan 0.000 0.477 62 E N 1.531 121.814 120.200 0.140 0.000 2.072 62 E HA -0.226 4.124 4.350 0.001 0.000 0.191 62 E C 2.128 178.821 176.600 0.156 0.000 0.985 62 E CA 1.657 58.128 56.400 0.119 0.000 0.801 62 E CB -0.045 29.704 29.700 0.081 0.000 0.750 62 E HN 0.467 nan 8.360 nan 0.000 0.452 63 Q N -1.122 118.796 119.800 0.196 0.000 2.212 63 Q HA -0.061 4.279 4.340 0.001 0.000 0.199 63 Q C 0.072 176.364 176.000 0.487 0.000 0.950 63 Q CA 0.205 56.170 55.803 0.269 0.000 0.863 63 Q CB -0.066 28.777 28.738 0.174 0.000 0.944 63 Q HN 0.256 nan 8.270 nan 0.000 0.465 64 F N 3.754 123.867 119.950 0.272 0.000 2.678 64 F HA 0.183 4.710 4.527 0.000 0.000 0.358 64 F C -0.094 175.784 175.800 0.130 0.000 1.256 64 F CA -1.193 56.940 58.000 0.222 0.000 1.278 64 F CB -0.395 38.669 39.000 0.108 0.000 1.681 64 F HN -0.070 nan 8.300 nan 0.000 0.661 65 V N 0.970 120.932 119.914 0.080 0.000 3.295 65 V HA 0.389 4.509 4.120 0.001 0.000 0.308 65 V C 0.398 176.403 176.094 -0.149 0.000 1.068 65 V CA -1.168 61.110 62.300 -0.036 0.000 1.062 65 V CB 0.609 32.456 31.823 0.041 0.000 1.162 65 V HN 0.434 nan 8.190 nan 0.000 0.456 66 E N 0.802 120.936 120.200 -0.111 0.000 2.442 66 E HA 0.483 4.834 4.350 0.001 0.000 0.262 66 E C 0.304 176.851 176.600 -0.088 0.000 1.004 66 E CA 0.848 57.185 56.400 -0.105 0.000 0.928 66 E CB 0.547 30.209 29.700 -0.063 0.000 0.937 66 E HN 1.212 nan 8.360 nan 0.000 0.446 67 G N 1.483 110.233 108.800 -0.084 0.000 2.324 67 G HA2 0.221 4.182 3.960 0.001 0.000 0.293 67 G HA3 0.221 4.182 3.960 0.001 0.000 0.293 67 G C -1.373 173.389 174.900 -0.231 0.000 1.297 67 G CA -1.078 43.892 45.100 -0.217 0.000 0.853 67 G HN 0.386 nan 8.290 nan 0.000 0.535 68 I N 0.823 121.180 120.570 -0.354 0.000 2.336 68 I HA 0.472 4.642 4.170 0.001 0.000 0.292 68 I C -0.824 175.098 176.117 -0.326 0.000 0.991 68 I CA -0.607 60.554 61.300 -0.231 0.000 1.227 68 I CB 1.186 39.100 38.000 -0.143 0.000 1.366 68 I HN 0.384 nan 8.210 nan 0.000 0.466 69 Y N 4.731 124.817 120.300 -0.356 0.000 2.509 69 Y HA 0.504 5.055 4.550 0.001 0.000 0.341 69 Y C -0.065 175.683 175.900 -0.253 0.000 1.038 69 Y CA -0.993 56.919 58.100 -0.313 0.000 1.089 69 Y CB 1.823 39.902 38.460 -0.635 0.000 1.241 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.617 121.993 120.400 -0.040 0.000 2.463 70 K HA 0.703 5.023 4.320 0.001 0.000 0.255 70 K C -2.090 174.545 176.600 0.058 0.000 0.942 70 K CA -0.547 55.622 56.287 -0.195 0.000 0.814 70 K CB 1.228 33.172 32.500 -0.927 0.000 1.122 70 K HN 0.524 nan 8.250 nan 0.000 0.425 71 V N 4.007 123.997 119.914 0.126 0.000 2.370 71 V HA 0.276 4.396 4.120 0.001 0.000 0.279 71 V C -0.417 175.705 176.094 0.046 0.000 1.029 71 V CA -0.601 61.773 62.300 0.122 0.000 0.870 71 V CB 1.192 33.108 31.823 0.154 0.000 0.984 71 V HN 0.830 nan 8.190 nan 0.000 0.451 72 E N 5.051 125.281 120.200 0.049 0.000 2.145 72 E HA 0.544 4.894 4.350 0.001 0.000 0.270 72 E C -1.188 175.400 176.600 -0.020 0.000 0.906 72 E CA -0.589 55.790 56.400 -0.035 0.000 0.761 72 E CB 1.289 30.957 29.700 -0.054 0.000 1.116 72 E HN 0.654 nan 8.360 nan 0.000 0.408 73 I N 3.835 124.369 120.570 -0.060 0.000 2.330 73 I HA 0.118 4.289 4.170 0.001 0.000 0.289 73 I C -0.144 175.964 176.117 -0.015 0.000 1.001 73 I CA -0.722 60.542 61.300 -0.060 0.000 1.193 73 I CB 1.277 39.199 38.000 -0.130 0.000 1.345 73 I HN 0.499 nan 8.210 nan 0.000 0.461 74 D N 5.013 125.426 120.400 0.023 0.000 2.541 74 D HA -0.017 4.624 4.640 0.001 0.000 0.231 74 D C 1.538 177.873 176.300 0.059 0.000 1.163 74 D CA 0.025 54.067 54.000 0.071 0.000 1.077 74 D CB 0.525 41.376 40.800 0.085 0.000 1.110 74 D HN 0.672 nan 8.370 nan 0.000 0.499 75 T N -0.118 114.477 114.554 0.068 0.000 2.821 75 T HA -0.179 4.171 4.350 0.001 0.000 0.267 75 T C 1.835 176.669 174.700 0.224 0.000 1.046 75 T CA 0.863 63.018 62.100 0.092 0.000 1.139 75 T CB -0.062 68.897 68.868 0.152 0.000 0.871 75 T HN 0.286 nan 8.240 nan 0.000 0.454 76 K N 1.121 121.654 120.400 0.223 0.000 2.009 76 K HA -0.127 4.193 4.320 0.001 0.000 0.210 76 K C 2.617 179.325 176.600 0.180 0.000 1.049 76 K CA 1.734 58.153 56.287 0.221 0.000 0.929 76 K CB -0.437 32.139 32.500 0.127 0.000 0.714 76 K HN 0.337 nan 8.250 nan 0.000 0.440 77 S N -0.061 115.715 115.700 0.125 0.000 2.370 77 S HA -0.194 4.277 4.470 0.001 0.000 0.226 77 S C 1.608 176.252 174.600 0.074 0.000 1.033 77 S CA 1.428 59.681 58.200 0.090 0.000 1.011 77 S CB -0.517 62.729 63.200 0.076 0.000 0.852 77 S HN 0.429 nan 8.310 nan 0.000 0.457 78 Y N 0.763 121.015 120.300 -0.080 0.000 2.128 78 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 78 Y C 1.876 177.658 175.900 -0.197 0.000 1.154 78 Y CA 1.366 59.336 58.100 -0.216 0.000 1.149 78 Y CB -0.619 37.591 38.460 -0.416 0.000 0.976 78 Y HN 0.303 nan 8.280 nan 0.000 0.505 79 W N 0.715 122.002 121.300 -0.022 0.000 2.388 79 W HA -0.100 4.560 4.660 -0.000 0.000 0.294 79 W C 2.397 178.857 176.519 -0.098 0.000 1.212 79 W CA 1.085 58.372 57.345 -0.097 0.000 1.271 79 W CB -0.141 29.346 29.460 0.045 0.000 1.126 79 W HN -0.120 nan 8.180 nan 0.000 0.535 80 K N 0.124 120.625 120.400 0.168 0.000 2.147 80 K HA -0.101 4.219 4.320 0.001 0.000 0.205 80 K C 2.109 178.724 176.600 0.025 0.000 1.049 80 K CA 1.280 57.621 56.287 0.090 0.000 0.936 80 K CB -0.473 32.070 32.500 0.073 0.000 0.722 80 K HN 0.096 nan 8.250 nan 0.000 0.446 81 A N 0.845 123.645 122.820 -0.033 0.000 2.172 81 A HA -0.032 4.289 4.320 0.001 0.000 0.216 81 A C 1.666 179.197 177.584 -0.089 0.000 1.154 81 A CA 0.918 52.915 52.037 -0.066 0.000 0.701 81 A CB -0.237 18.705 19.000 -0.096 0.000 0.789 81 A HN 0.177 nan 8.150 nan 0.000 0.465 82 L N -1.770 119.401 121.223 -0.087 0.000 2.693 82 L HA 0.280 4.620 4.340 0.001 0.000 0.235 82 L C 1.415 178.303 176.870 0.031 0.000 1.127 82 L CA 0.423 55.233 54.840 -0.051 0.000 0.914 82 L CB 0.175 42.185 42.059 -0.082 0.000 1.193 82 L HN 0.496 nan 8.230 nan 0.000 0.502 83 G N 1.398 110.222 108.800 0.040 0.000 2.147 83 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 83 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 83 G C 0.010 174.950 174.900 0.067 0.000 1.005 83 G CA 0.016 45.144 45.100 0.047 0.000 0.713 83 G HN 0.305 nan 8.290 nan 0.000 0.515 84 I N 1.195 121.829 120.570 0.108 0.000 2.530 84 I HA 0.458 4.628 4.170 0.001 0.000 0.297 84 I C 0.643 176.808 176.117 0.079 0.000 1.011 84 I CA -0.751 60.603 61.300 0.089 0.000 1.107 84 I CB 2.151 40.208 38.000 0.096 0.000 1.285 84 I HN 0.251 nan 8.210 nan 0.000 0.436 85 S N 6.735 122.456 115.700 0.035 0.000 2.411 85 S HA 0.496 4.966 4.470 0.001 0.000 0.294 85 S C -2.250 172.305 174.600 -0.076 0.000 1.115 85 S CA -1.120 57.091 58.200 0.018 0.000 1.071 85 S CB 0.492 63.714 63.200 0.037 0.000 0.967 85 S HN 0.379 nan 8.310 nan 0.000 0.488 86 P HA 0.311 nan 4.420 nan 0.000 0.281 86 P C 0.122 177.221 177.300 -0.335 0.000 1.264 86 P CA -0.759 62.196 63.100 -0.243 0.000 0.824 86 P CB 0.851 32.581 31.700 0.050 0.000 1.092 87 F N 0.742 120.268 119.950 -0.707 0.000 2.220 87 F HA 0.093 4.621 4.527 0.002 0.000 0.290 87 F C 0.910 176.438 175.800 -0.454 0.000 1.080 87 F CA 0.747 58.299 58.000 -0.746 0.000 1.318 87 F CB -0.662 37.701 39.000 -1.061 0.000 1.063 87 F HN 0.287 nan 8.300 nan 0.000 0.498 88 H N 0.769 119.799 119.070 -0.067 0.000 2.562 88 H HA 0.145 4.702 4.556 0.000 0.000 0.352 88 H C 1.206 176.456 175.328 -0.131 0.000 1.125 88 H CA -0.027 55.963 56.048 -0.097 0.000 1.379 88 H CB 0.635 30.504 29.762 0.178 0.000 1.464 88 H HN 0.084 nan 8.280 nan 0.000 0.563 89 E N 1.662 121.779 120.200 -0.138 0.000 2.107 89 E HA -0.067 4.283 4.350 0.001 0.000 0.191 89 E C 0.347 176.893 176.600 -0.090 0.000 0.982 89 E CA 1.152 57.435 56.400 -0.195 0.000 0.809 89 E CB 0.151 29.616 29.700 -0.391 0.000 0.756 89 E HN 0.809 nan 8.360 nan 0.000 0.459 90 H N -3.596 115.513 119.070 0.064 0.000 2.904 90 H HA 0.600 5.156 4.556 0.000 0.000 0.290 90 H C -1.381 173.888 175.328 -0.097 0.000 1.437 90 H CA -0.753 55.292 56.048 -0.005 0.000 1.147 90 H CB 0.729 30.476 29.762 -0.025 0.000 1.824 90 H HN -0.044 nan 8.280 nan 0.000 0.505 91 A N 1.027 123.807 122.820 -0.067 0.000 2.317 91 A HA 0.503 4.824 4.320 0.001 0.000 0.327 91 A C -0.459 177.065 177.584 -0.100 0.000 1.178 91 A CA -0.627 51.138 52.037 -0.453 0.000 0.817 91 A CB 1.029 19.393 19.000 -1.061 0.000 1.189 91 A HN 0.612 nan 8.150 nan 0.000 0.489 92 E N 0.891 121.111 120.200 0.033 0.000 2.222 92 E HA 0.550 4.900 4.350 0.001 0.000 0.267 92 E C -1.500 175.159 176.600 0.097 0.000 0.884 92 E CA -0.725 55.710 56.400 0.059 0.000 0.764 92 E CB 2.450 32.201 29.700 0.086 0.000 1.169 92 E HN 0.362 nan 8.360 nan 0.000 0.413 93 V N 3.214 123.184 119.914 0.093 0.000 2.443 93 V HA 0.297 4.418 4.120 0.001 0.000 0.293 93 V C -0.599 175.643 176.094 0.247 0.000 1.021 93 V CA -0.793 61.609 62.300 0.170 0.000 0.848 93 V CB 1.642 33.554 31.823 0.148 0.000 0.998 93 V HN 0.401 nan 8.190 nan 0.000 0.424 94 V N 6.716 126.783 119.914 0.255 0.000 2.409 94 V HA 0.729 4.849 4.120 0.001 0.000 0.291 94 V C -0.504 175.812 176.094 0.369 0.000 1.020 94 V CA -0.475 61.972 62.300 0.246 0.000 0.848 94 V CB 1.202 33.134 31.823 0.182 0.000 0.990 94 V HN 0.818 nan 8.190 nan 0.000 0.430 95 F N 1.289 121.331 119.950 0.153 0.000 2.686 95 F HA 0.776 5.304 4.527 0.001 0.000 0.311 95 F C -0.468 175.419 175.800 0.145 0.000 1.128 95 F CA -0.989 57.091 58.000 0.133 0.000 0.946 95 F CB 1.469 40.534 39.000 0.109 0.000 1.336 95 F HN 0.204 nan 8.300 nan 0.000 0.457 96 T N 2.032 116.684 114.554 0.163 0.000 2.767 96 T HA 0.667 5.017 4.350 0.001 0.000 0.288 96 T C -0.118 174.655 174.700 0.121 0.000 0.963 96 T CA -0.224 61.905 62.100 0.049 0.000 1.019 96 T CB 1.036 69.947 68.868 0.071 0.000 0.923 96 T HN 0.902 nan 8.240 nan 0.000 0.468 97 A N 3.738 126.527 122.820 -0.051 0.000 2.350 97 A HA 0.263 4.584 4.320 0.001 0.000 0.293 97 A C 1.528 179.108 177.584 -0.007 0.000 1.231 97 A CA -0.588 51.353 52.037 -0.160 0.000 0.883 97 A CB -0.097 18.490 19.000 -0.688 0.000 1.133 97 A HN 0.825 nan 8.150 nan 0.000 0.533 98 N N 2.061 120.866 118.700 0.175 0.000 2.062 98 N HA -0.155 4.585 4.740 0.001 0.000 0.191 98 N C 0.177 175.734 175.510 0.079 0.000 1.042 98 N CA 1.812 54.936 53.050 0.124 0.000 0.845 98 N CB -0.087 38.493 38.487 0.155 0.000 1.024 98 N HN 0.798 nan 8.380 nan 0.000 0.424 99 D N -0.547 119.929 120.400 0.127 0.000 2.767 99 D HA -0.126 4.514 4.640 0.001 0.000 0.239 99 D C -1.206 175.128 176.300 0.056 0.000 1.103 99 D CA 0.761 54.808 54.000 0.079 0.000 0.710 99 D CB -1.720 39.089 40.800 0.015 0.000 1.084 99 D HN 0.318 nan 8.370 nan 0.000 0.435 100 S N -0.051 115.684 115.700 0.058 0.000 2.475 100 S HA 0.687 5.157 4.470 0.001 0.000 0.249 100 S C 0.768 175.383 174.600 0.026 0.000 1.298 100 S CA 0.390 58.612 58.200 0.036 0.000 1.125 100 S CB 1.115 64.336 63.200 0.035 0.000 1.054 100 S HN 1.413 nan 8.310 nan 0.000 0.484 101 G N 3.118 111.933 108.800 0.026 0.000 2.712 101 G HA2 -0.043 3.917 3.960 0.001 0.000 0.683 101 G HA3 -0.043 3.917 3.960 0.001 0.000 0.683 101 G C -3.237 171.675 174.900 0.020 0.000 1.320 101 G CA -1.211 43.900 45.100 0.018 0.000 0.847 101 G HN 0.584 nan 8.290 nan 0.000 0.553 102 P HA 0.391 nan 4.420 nan 0.000 0.261 102 P C -0.065 177.229 177.300 -0.010 0.000 1.203 102 P CA 0.514 63.623 63.100 0.015 0.000 0.767 102 P CB 0.314 32.020 31.700 0.009 0.000 0.785 103 R N 3.266 123.764 120.500 -0.004 0.000 2.522 103 R HA 0.453 4.794 4.340 0.001 0.000 0.283 103 R C -0.592 175.665 176.300 -0.072 0.000 1.074 103 R CA -0.976 55.063 56.100 -0.100 0.000 0.925 103 R CB 2.148 32.333 30.300 -0.193 0.000 1.205 103 R HN 0.281 nan 8.270 nan 0.000 0.436 104 R N 2.358 122.777 120.500 -0.136 0.000 2.514 104 R HA 0.369 4.709 4.340 0.001 0.000 0.301 104 R C -0.967 175.240 176.300 -0.156 0.000 0.962 104 R CA -0.820 55.263 56.100 -0.028 0.000 0.882 104 R CB 0.831 31.126 30.300 -0.009 0.000 1.143 104 R HN 0.502 nan 8.270 nan 0.000 0.452 105 Y N 0.168 120.478 120.300 0.017 0.000 2.331 105 Y HA 0.343 4.893 4.550 0.001 0.000 0.338 105 Y C 0.450 176.286 175.900 -0.107 0.000 0.992 105 Y CA -0.342 57.731 58.100 -0.044 0.000 1.121 105 Y CB 2.005 40.454 38.460 -0.018 0.000 1.184 105 Y HN 0.329 nan 8.280 nan 0.000 0.469 106 T N 5.450 120.002 114.554 -0.003 0.000 2.791 106 T HA 0.473 4.824 4.350 0.001 0.000 0.288 106 T C -0.513 174.138 174.700 -0.081 0.000 0.999 106 T CA -0.527 61.541 62.100 -0.054 0.000 0.952 106 T CB 0.327 69.161 68.868 -0.058 0.000 0.938 106 T HN 0.263 nan 8.240 nan 0.000 0.444 107 I N 3.485 123.993 120.570 -0.104 0.000 2.312 107 I HA 0.549 4.719 4.170 0.001 0.000 0.290 107 I C 0.446 176.511 176.117 -0.087 0.000 1.008 107 I CA -0.906 60.325 61.300 -0.114 0.000 1.226 107 I CB 0.567 38.490 38.000 -0.128 0.000 1.371 107 I HN 0.632 nan 8.210 nan 0.000 0.468 108 A N 5.674 128.456 122.820 -0.063 0.000 2.324 108 A HA 0.916 5.236 4.320 0.001 0.000 0.330 108 A C -0.307 177.262 177.584 -0.025 0.000 1.165 108 A CA -0.487 51.521 52.037 -0.049 0.000 0.813 108 A CB 1.360 20.339 19.000 -0.035 0.000 1.197 108 A HN 0.805 nan 8.150 nan 0.000 0.484 109 A N 1.493 124.294 122.820 -0.031 0.000 2.393 109 A HA 0.679 4.999 4.320 0.001 0.000 0.306 109 A C -1.343 176.248 177.584 0.012 0.000 1.050 109 A CA -0.428 51.609 52.037 -0.001 0.000 0.724 109 A CB 1.218 20.186 19.000 -0.054 0.000 1.248 109 A HN 1.526 nan 8.150 nan 0.000 0.424 110 L N 3.145 124.414 121.223 0.077 0.000 2.319 110 L HA 0.681 5.021 4.340 0.001 0.000 0.281 110 L C -1.231 175.746 176.870 0.178 0.000 1.005 110 L CA -0.257 54.641 54.840 0.097 0.000 0.828 110 L CB 0.925 43.042 42.059 0.096 0.000 1.227 110 L HN 0.612 nan 8.230 nan 0.000 0.415 111 L N 4.238 125.581 121.223 0.200 0.000 2.317 111 L HA 0.715 5.055 4.340 0.001 0.000 0.281 111 L C 0.043 177.278 176.870 0.607 0.000 1.024 111 L CA -0.357 54.718 54.840 0.392 0.000 0.810 111 L CB 1.673 43.923 42.059 0.318 0.000 1.240 111 L HN 0.606 nan 8.230 nan 0.000 0.427 112 S N 1.659 117.693 115.700 0.556 0.000 2.595 112 S HA 0.433 4.904 4.470 0.001 0.000 0.281 112 S C -2.061 172.515 174.600 -0.040 0.000 1.117 112 S CA -0.914 57.449 58.200 0.272 0.000 0.873 112 S CB 2.468 65.769 63.200 0.168 0.000 1.108 112 S HN 0.344 nan 8.310 nan 0.000 0.477 113 P HA -0.080 nan 4.420 nan 0.000 0.216 113 P C 0.035 177.210 177.300 -0.208 0.000 1.153 113 P CA 1.485 64.165 63.100 -0.700 0.000 0.858 113 P CB 0.062 31.469 31.700 -0.487 0.000 0.789 114 Y N -1.956 118.302 120.300 -0.070 0.000 2.681 114 Y HA 0.487 5.038 4.550 0.001 0.000 0.267 114 Y C 0.680 176.653 175.900 0.121 0.000 1.166 114 Y CA -0.123 57.966 58.100 -0.018 0.000 1.209 114 Y CB 0.477 38.831 38.460 -0.177 0.000 1.161 114 Y HN -0.165 nan 8.280 nan 0.000 0.534 115 S N 0.106 116.024 115.700 0.363 0.000 2.567 115 S HA 0.659 5.130 4.470 0.001 0.000 0.270 115 S C -1.992 172.786 174.600 0.298 0.000 1.152 115 S CA -0.532 57.832 58.200 0.274 0.000 0.835 115 S CB 0.874 64.148 63.200 0.124 0.000 1.115 115 S HN 0.203 nan 8.310 nan 0.000 0.459 116 Y N -0.145 120.201 120.300 0.076 0.000 2.592 116 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 116 Y C -0.919 174.993 175.900 0.021 0.000 1.136 116 Y CA -0.655 57.474 58.100 0.047 0.000 1.042 116 Y CB 0.873 39.334 38.460 0.001 0.000 1.325 116 Y HN 0.756 nan 8.280 nan 0.000 0.457 117 S N 1.117 116.953 115.700 0.228 0.000 2.548 117 S HA 0.821 5.292 4.470 0.001 0.000 0.286 117 S C -1.119 173.597 174.600 0.193 0.000 1.098 117 S CA -0.485 57.788 58.200 0.122 0.000 0.930 117 S CB 2.021 65.259 63.200 0.064 0.000 1.070 117 S HN 1.139 nan 8.310 nan 0.000 0.480 118 T N 1.308 115.952 114.554 0.150 0.000 2.893 118 T HA 0.739 5.089 4.350 0.001 0.000 0.293 118 T C -1.188 173.544 174.700 0.054 0.000 1.027 118 T CA -0.205 61.961 62.100 0.110 0.000 0.988 118 T CB 1.635 70.587 68.868 0.140 0.000 1.043 118 T HN 0.807 nan 8.240 nan 0.000 0.461 119 T N 2.739 117.304 114.554 0.019 0.000 2.909 119 T HA 0.778 5.128 4.350 0.001 0.000 0.299 119 T C -0.976 173.705 174.700 -0.032 0.000 1.073 119 T CA -0.681 61.419 62.100 -0.001 0.000 0.999 119 T CB 1.634 70.502 68.868 0.000 0.000 1.098 119 T HN 0.875 nan 8.240 nan 0.000 0.477 120 A N 1.963 124.759 122.820 -0.041 0.000 2.318 120 A HA 0.750 5.071 4.320 0.001 0.000 0.317 120 A C -0.647 176.904 177.584 -0.055 0.000 1.159 120 A CA -0.627 51.367 52.037 -0.070 0.000 0.799 120 A CB 0.766 19.709 19.000 -0.095 0.000 1.194 120 A HN 0.669 nan 8.150 nan 0.000 0.479 121 V N 3.446 123.321 119.914 -0.064 0.000 2.347 121 V HA 0.377 4.497 4.120 0.001 0.000 0.280 121 V C -0.360 175.671 176.094 -0.105 0.000 1.021 121 V CA -0.466 61.794 62.300 -0.066 0.000 0.847 121 V CB 1.288 33.079 31.823 -0.054 0.000 0.990 121 V HN 0.598 nan 8.190 nan 0.000 0.444 122 V N 5.169 125.005 119.914 -0.131 0.000 2.313 122 V HA 0.583 4.704 4.120 0.001 0.000 0.278 122 V C 0.451 176.442 176.094 -0.171 0.000 1.017 122 V CA -0.192 61.967 62.300 -0.236 0.000 0.823 122 V CB 1.431 33.095 31.823 -0.264 0.000 1.010 122 V HN 1.037 nan 8.190 nan 0.000 0.443 123 T N 0.000 114.456 114.554 -0.163 0.000 3.816 123 T HA 0.000 4.350 4.350 0.001 0.000 0.228 123 T CA 0.000 62.039 62.100 -0.102 0.000 1.349 123 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658