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 2b14_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT 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 0.000 174.948 174.990 -0.069 0.000 1.270 10 C CA 0.000 58.983 59.018 -0.058 0.000 1.963 10 C CB 0.000 27.696 27.740 -0.074 0.000 2.134 11 P HA 0.021 nan 4.420 nan 0.000 0.229 11 P C 0.029 177.165 177.300 -0.274 0.000 1.160 11 P CA 0.802 63.845 63.100 -0.095 0.000 0.777 11 P CB 0.692 32.370 31.700 -0.036 0.000 0.814 12 L N -0.430 120.551 121.223 -0.403 0.000 2.439 12 L HA 0.517 4.857 4.340 -0.000 0.000 0.270 12 L C -1.084 175.654 176.870 -0.221 0.000 0.972 12 L CA -0.719 53.864 54.840 -0.428 0.000 0.836 12 L CB 1.856 43.411 42.059 -0.839 0.000 1.255 12 L HN -0.277 nan 8.230 nan 0.000 0.404 13 M N 4.567 124.089 119.600 -0.130 0.000 2.591 13 M HA 0.726 5.206 4.480 -0.000 0.000 0.306 13 M C -1.261 174.990 176.300 -0.081 0.000 1.190 13 M CA -0.851 54.391 55.300 -0.097 0.000 0.889 13 M CB 2.520 35.075 32.600 -0.074 0.000 1.728 13 M HN 0.279 nan 8.290 nan 0.000 0.458 14 V N 1.634 121.502 119.914 -0.078 0.000 2.656 14 V HA 0.584 4.704 4.120 -0.000 0.000 0.307 14 V C -0.819 175.230 176.094 -0.075 0.000 1.051 14 V CA -0.799 61.458 62.300 -0.072 0.000 0.893 14 V CB 2.098 33.879 31.823 -0.069 0.000 0.999 14 V HN 0.767 nan 8.190 nan 0.000 0.426 15 K N 3.212 123.569 120.400 -0.071 0.000 2.426 15 K HA 0.782 5.102 4.320 -0.000 0.000 0.254 15 K C -1.802 174.748 176.600 -0.082 0.000 0.936 15 K CA -0.476 55.767 56.287 -0.073 0.000 0.801 15 K CB 2.147 34.612 32.500 -0.057 0.000 1.139 15 K HN 0.488 nan 8.250 nan 0.000 0.424 16 V N 5.781 125.630 119.914 -0.110 0.000 2.448 16 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 16 V C -0.458 175.552 176.094 -0.140 0.000 1.025 16 V CA -0.862 61.352 62.300 -0.145 0.000 0.859 16 V CB 1.266 32.951 31.823 -0.230 0.000 0.988 16 V HN 0.681 nan 8.190 nan 0.000 0.431 17 L N 3.181 124.346 121.223 -0.096 0.000 2.342 17 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 17 L C -0.703 176.153 176.870 -0.024 0.000 1.008 17 L CA -0.611 54.199 54.840 -0.050 0.000 0.818 17 L CB 2.247 44.305 42.059 -0.002 0.000 1.296 17 L HN 0.539 nan 8.230 nan 0.000 0.427 18 D N 1.216 121.632 120.400 0.025 0.000 2.392 18 D HA 0.370 5.010 4.640 -0.000 0.000 0.228 18 D C 0.400 176.823 176.300 0.205 0.000 1.074 18 D CA -0.341 53.745 54.000 0.144 0.000 0.838 18 D CB 2.205 43.105 40.800 0.166 0.000 1.067 18 D HN 0.611 nan 8.370 nan 0.000 0.511 19 A N 3.274 126.258 122.820 0.272 0.000 2.169 19 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 19 A C 1.818 179.526 177.584 0.206 0.000 1.153 19 A CA 0.447 52.607 52.037 0.205 0.000 0.756 19 A CB 0.186 19.301 19.000 0.192 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.623 119.473 119.914 0.304 0.000 2.500 20 V HA -0.064 4.056 4.120 -0.000 0.000 0.243 20 V C 2.383 178.590 176.094 0.188 0.000 1.039 20 V CA 1.635 64.077 62.300 0.237 0.000 1.053 20 V CB -0.518 31.491 31.823 0.309 0.000 0.695 20 V HN 0.497 nan 8.190 nan 0.000 0.463 21 R N 0.122 120.749 120.500 0.210 0.000 2.246 21 R HA 0.247 4.587 4.340 -0.000 0.000 0.199 21 R C 1.460 177.824 176.300 0.105 0.000 0.984 21 R CA 0.671 56.856 56.100 0.143 0.000 1.015 21 R CB 0.108 30.494 30.300 0.143 0.000 0.930 21 R HN 0.551 nan 8.270 nan 0.000 0.475 22 G N 1.643 110.509 108.800 0.111 0.000 2.256 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.272 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.272 22 G C -0.157 174.780 174.900 0.061 0.000 1.076 22 G CA 0.490 45.637 45.100 0.078 0.000 0.882 22 G HN 0.462 nan 8.290 nan 0.000 0.497 23 S N -1.628 114.112 115.700 0.066 0.000 2.638 23 S HA 0.894 5.364 4.470 -0.000 0.000 0.274 23 S C -3.058 171.558 174.600 0.026 0.000 1.157 23 S CA -1.231 56.995 58.200 0.043 0.000 0.826 23 S CB 2.950 66.179 63.200 0.049 0.000 1.139 23 S HN 0.125 nan 8.310 nan 0.000 0.474 24 P HA 0.329 nan 4.420 nan 0.000 0.268 24 P C -0.879 176.391 177.300 -0.051 0.000 1.208 24 P CA -0.122 62.959 63.100 -0.032 0.000 0.777 24 P CB 0.129 31.807 31.700 -0.036 0.000 0.875 25 A N 3.483 126.210 122.820 -0.156 0.000 2.279 25 A HA 0.421 4.741 4.320 -0.000 0.000 0.306 25 A C 0.229 177.675 177.584 -0.231 0.000 1.300 25 A CA -0.515 51.328 52.037 -0.324 0.000 0.925 25 A CB -0.778 17.747 19.000 -0.792 0.000 1.152 25 A HN 0.431 nan 8.150 nan 0.000 0.544 26 I N 2.265 122.816 120.570 -0.032 0.000 2.440 26 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 26 I C 0.218 176.357 176.117 0.037 0.000 0.995 26 I CA -0.463 60.836 61.300 -0.002 0.000 1.306 26 I CB 0.910 38.928 38.000 0.030 0.000 1.407 26 I HN 0.755 nan 8.210 nan 0.000 0.501 27 N N 2.093 120.786 118.700 -0.012 0.000 2.829 27 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 27 N C -0.676 174.837 175.510 0.004 0.000 1.090 27 N CA 0.399 53.450 53.050 0.002 0.000 0.781 27 N CB -1.283 37.223 38.487 0.031 0.000 1.124 27 N HN 0.272 nan 8.380 nan 0.000 0.559 28 V N 0.562 120.435 119.914 -0.068 0.000 2.583 28 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 28 V C 1.092 177.130 176.094 -0.094 0.000 1.051 28 V CA -0.541 61.696 62.300 -0.106 0.000 1.010 28 V CB 1.507 33.159 31.823 -0.286 0.000 0.988 28 V HN 0.352 nan 8.190 nan 0.000 0.478 29 A N 5.134 127.923 122.820 -0.052 0.000 2.362 29 A HA 0.628 4.948 4.320 -0.000 0.000 0.276 29 A C -0.428 177.108 177.584 -0.080 0.000 1.153 29 A CA -0.269 51.726 52.037 -0.070 0.000 0.813 29 A CB 0.439 19.459 19.000 0.034 0.000 1.081 29 A HN 0.704 nan 8.150 nan 0.000 0.507 30 V N 5.358 125.152 119.914 -0.200 0.000 2.443 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.293 30 V C -0.487 175.441 176.094 -0.278 0.000 1.021 30 V CA -0.517 61.690 62.300 -0.154 0.000 0.848 30 V CB 1.095 32.836 31.823 -0.136 0.000 0.998 30 V HN 0.937 nan 8.190 nan 0.000 0.424 31 H N 3.115 122.109 119.070 -0.128 0.000 2.469 31 H HA 0.665 5.221 4.556 -0.000 0.000 0.342 31 H C -0.949 174.175 175.328 -0.339 0.000 1.115 31 H CA -0.490 55.397 56.048 -0.268 0.000 1.204 31 H CB 2.656 32.266 29.762 -0.253 0.000 1.492 31 H HN 0.399 nan 8.280 nan 0.000 0.499 32 V N 4.422 124.140 119.914 -0.326 0.000 2.628 32 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 32 V C -0.614 175.295 176.094 -0.308 0.000 1.045 32 V CA -0.627 61.598 62.300 -0.125 0.000 0.905 32 V CB 1.379 33.308 31.823 0.176 0.000 0.997 32 V HN 0.506 nan 8.190 nan 0.000 0.436 33 F N 2.269 122.339 119.950 0.200 0.000 2.603 33 F HA 0.730 5.257 4.527 -0.000 0.000 0.317 33 F C 0.054 176.003 175.800 0.248 0.000 1.066 33 F CA -0.806 57.339 58.000 0.241 0.000 0.941 33 F CB 2.055 41.136 39.000 0.134 0.000 1.291 33 F HN 0.305 nan 8.300 nan 0.000 0.472 34 R N 1.669 122.407 120.500 0.396 0.000 2.599 34 R HA 0.394 4.733 4.340 -0.000 0.000 0.295 34 R C -1.087 175.197 176.300 -0.026 0.000 0.963 34 R CA -0.889 55.147 56.100 -0.106 0.000 0.883 34 R CB 1.712 31.748 30.300 -0.439 0.000 1.171 34 R HN 0.708 nan 8.270 nan 0.000 0.450 35 K N 2.563 122.772 120.400 -0.319 0.000 2.349 35 K HA 0.240 4.560 4.320 -0.000 0.000 0.288 35 K C -0.513 175.856 176.600 -0.386 0.000 1.058 35 K CA -0.068 55.854 56.287 -0.608 0.000 0.953 35 K CB 1.051 33.054 32.500 -0.828 0.000 0.997 35 K HN 0.661 nan 8.250 nan 0.000 0.477 36 A N 3.157 125.787 122.820 -0.317 0.000 2.272 36 A HA 0.408 4.728 4.320 -0.000 0.000 0.275 36 A C 1.092 178.549 177.584 -0.211 0.000 1.096 36 A CA 0.314 52.230 52.037 -0.203 0.000 0.822 36 A CB 0.653 19.576 19.000 -0.129 0.000 1.088 36 A HN 0.914 nan 8.150 nan 0.000 0.495 37 A N -0.363 122.369 122.820 -0.147 0.000 2.070 37 A HA 0.135 4.454 4.320 -0.000 0.000 0.220 37 A C 1.583 179.090 177.584 -0.128 0.000 1.159 37 A CA 2.237 54.196 52.037 -0.129 0.000 0.656 37 A CB -1.274 17.671 19.000 -0.092 0.000 0.800 37 A HN 1.165 nan 8.150 nan 0.000 0.453 38 D N -1.134 119.189 120.400 -0.128 0.000 2.324 38 D HA 0.288 4.928 4.640 -0.000 0.000 0.235 38 D C 0.395 176.598 176.300 -0.161 0.000 1.095 38 D CA 0.600 54.529 54.000 -0.118 0.000 0.871 38 D CB -0.701 nan 40.800 nan 0.000 0.906 38 D HN 0.349 nan 8.370 nan 0.000 0.522 39 D N -0.042 120.223 120.400 -0.226 0.000 2.911 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.227 39 D C 0.602 176.660 176.300 -0.403 0.000 1.164 39 D CA 1.617 55.422 54.000 -0.326 0.000 0.782 39 D CB -1.901 38.757 40.800 -0.238 0.000 1.094 39 D HN 0.752 nan 8.370 nan 0.000 0.425 40 T N -3.765 110.587 114.554 -0.336 0.000 2.943 40 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 40 T C 0.119 174.617 174.700 -0.336 0.000 1.015 40 T CA -0.813 61.114 62.100 -0.288 0.000 1.042 40 T CB 1.171 69.969 68.868 -0.117 0.000 1.055 40 T HN 0.172 nan 8.240 nan 0.000 0.500 41 W N 1.622 122.869 121.300 -0.089 0.000 2.367 41 W HA 0.391 5.050 4.660 -0.000 0.000 0.329 41 W C 0.203 176.757 176.519 0.058 0.000 1.066 41 W CA -0.759 56.540 57.345 -0.076 0.000 1.435 41 W CB 0.647 29.938 29.460 -0.282 0.000 1.296 41 W HN 0.493 nan 8.180 nan 0.000 0.401 42 E N 4.459 124.861 120.200 0.336 0.000 2.259 42 E HA 0.190 4.540 4.350 -0.000 0.000 0.281 42 E C -2.096 174.802 176.600 0.497 0.000 1.037 42 E CA -2.602 53.989 56.400 0.317 0.000 0.854 42 E CB 0.416 30.226 29.700 0.182 0.000 1.051 42 E HN 0.029 nan 8.360 nan 0.000 0.409 43 P HA -0.071 nan 4.420 nan 0.000 0.262 43 P C -0.191 177.233 177.300 0.206 0.000 1.182 43 P CA 0.464 63.716 63.100 0.253 0.000 0.761 43 P CB 0.248 32.051 31.700 0.171 0.000 0.795 44 F N 3.434 123.353 119.950 -0.052 0.000 2.531 44 F HA 0.588 5.115 4.527 -0.000 0.000 0.273 44 F C 0.009 175.799 175.800 -0.015 0.000 0.960 44 F CA 0.524 58.544 58.000 0.034 0.000 1.207 44 F CB 0.375 39.467 39.000 0.153 0.000 1.012 44 F HN 0.372 nan 8.300 nan 0.000 0.738 45 A N -0.195 122.555 122.820 -0.117 0.000 2.608 45 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 45 A C -0.982 176.485 177.584 -0.194 0.000 1.066 45 A CA 0.125 52.029 52.037 -0.221 0.000 0.676 45 A CB 0.744 19.613 19.000 -0.219 0.000 1.277 45 A HN 0.626 nan 8.150 nan 0.000 0.413 46 S N -0.745 114.826 115.700 -0.216 0.000 2.661 46 S HA 0.976 5.446 4.470 -0.000 0.000 0.268 46 S C -0.212 174.239 174.600 -0.249 0.000 1.162 46 S CA 0.129 58.155 58.200 -0.289 0.000 0.817 46 S CB 0.949 63.884 63.200 -0.442 0.000 1.141 46 S HN 2.756 nan 8.310 nan 0.000 0.477 47 G N -0.091 108.536 108.800 -0.288 0.000 2.320 47 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 47 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 47 G C -1.715 173.067 174.900 -0.195 0.000 1.306 47 G CA -0.111 44.866 45.100 -0.204 0.000 0.836 47 G HN 1.526 nan 8.290 nan 0.000 0.517 48 K N -1.328 118.989 120.400 -0.138 0.000 2.371 48 K HA 0.865 5.185 4.320 -0.000 0.000 0.251 48 K C 0.209 176.750 176.600 -0.099 0.000 0.934 48 K CA -0.048 56.169 56.287 -0.115 0.000 0.798 48 K CB 0.766 33.214 32.500 -0.086 0.000 1.204 48 K HN 1.828 nan 8.250 nan 0.000 0.427 49 T N -0.245 114.247 114.554 -0.103 0.000 2.930 49 T HA 0.267 4.617 4.350 -0.000 0.000 0.306 49 T C 0.794 175.450 174.700 -0.074 0.000 1.045 49 T CA 0.022 62.063 62.100 -0.100 0.000 1.134 49 T CB 0.453 69.243 68.868 -0.129 0.000 0.961 49 T HN 1.104 nan 8.240 nan 0.000 0.545 50 S N 1.679 117.339 115.700 -0.066 0.000 2.607 50 S HA 0.250 4.720 4.470 -0.000 0.000 0.272 50 S C 1.372 175.947 174.600 -0.043 0.000 1.166 50 S CA -0.435 57.736 58.200 -0.049 0.000 1.021 50 S CB 0.376 63.549 63.200 -0.046 0.000 1.113 50 S HN 0.687 nan 8.310 nan 0.000 0.531 51 E N 0.488 120.669 120.200 -0.031 0.000 2.267 51 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 51 E C 2.194 178.778 176.600 -0.026 0.000 0.998 51 E CA 1.198 57.585 56.400 -0.022 0.000 0.830 51 E CB -0.799 28.891 29.700 -0.016 0.000 0.751 51 E HN 0.784 nan 8.360 nan 0.000 0.491 52 S N -1.256 114.424 115.700 -0.034 0.000 2.593 52 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 52 S C 1.755 176.325 174.600 -0.049 0.000 0.966 52 S CA 0.628 58.807 58.200 -0.036 0.000 0.914 52 S CB 0.331 63.509 63.200 -0.036 0.000 0.776 52 S HN 0.692 nan 8.310 nan 0.000 0.523 53 G N 0.400 109.162 108.800 -0.063 0.000 2.143 53 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 53 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 53 G C -0.311 174.532 174.900 -0.095 0.000 0.991 53 G CA 0.265 45.310 45.100 -0.091 0.000 0.689 53 G HN 0.621 nan 8.290 nan 0.000 0.522 54 E N 0.512 120.664 120.200 -0.080 0.000 2.212 54 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 54 E C -2.608 173.942 176.600 -0.083 0.000 0.902 54 E CA -2.172 54.180 56.400 -0.080 0.000 0.779 54 E CB 2.597 32.257 29.700 -0.067 0.000 1.172 54 E HN 0.157 nan 8.360 nan 0.000 0.409 55 P HA 0.176 nan 4.420 nan 0.000 0.278 55 P C -0.897 176.352 177.300 -0.086 0.000 1.258 55 P CA -0.132 62.910 63.100 -0.096 0.000 0.811 55 P CB 0.396 32.029 31.700 -0.113 0.000 1.063 56 H N -1.184 117.836 119.070 -0.083 0.000 2.467 56 H HA 0.571 5.127 4.556 -0.000 0.000 0.326 56 H C 1.147 176.426 175.328 -0.082 0.000 1.094 56 H CA -0.730 55.274 56.048 -0.074 0.000 1.253 56 H CB 0.213 nan 29.762 nan 0.000 1.439 56 H HN 0.852 nan 8.280 nan 0.000 0.479 57 G N 1.766 110.519 108.800 -0.079 0.000 2.363 57 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.286 57 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.286 57 G C 1.051 175.889 174.900 -0.103 0.000 0.975 57 G CA 0.562 45.612 45.100 -0.084 0.000 1.309 57 G HN 0.876 nan 8.290 nan 0.000 0.491 58 L N -0.649 120.505 121.223 -0.114 0.000 2.056 58 L HA 0.150 4.489 4.340 -0.000 0.000 0.207 58 L C 1.848 178.624 176.870 -0.156 0.000 1.078 58 L CA 1.927 56.689 54.840 -0.130 0.000 0.749 58 L CB -0.120 41.870 42.059 -0.114 0.000 0.901 58 L HN 0.621 nan 8.230 nan 0.000 0.433 59 T N -2.261 112.213 114.554 -0.133 0.000 2.645 59 T HA 0.420 4.769 4.350 -0.000 0.000 0.300 59 T C -1.021 173.644 174.700 -0.058 0.000 1.210 59 T CA -0.112 61.918 62.100 -0.117 0.000 1.034 59 T CB 1.668 70.537 68.868 0.002 0.000 1.537 59 T HN 0.181 nan 8.240 nan 0.000 0.492 60 T N -1.200 113.361 114.554 0.013 0.000 2.916 60 T HA 0.540 4.890 4.350 -0.000 0.000 0.292 60 T C 0.972 175.735 174.700 0.106 0.000 1.064 60 T CA -0.354 61.766 62.100 0.033 0.000 1.011 60 T CB 1.575 70.456 68.868 0.022 0.000 1.152 60 T HN 0.361 nan 8.240 nan 0.000 0.510 61 E N 0.321 120.574 120.200 0.090 0.000 2.130 61 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 61 E C 2.695 179.385 176.600 0.149 0.000 0.998 61 E CA 2.116 58.593 56.400 0.129 0.000 0.806 61 E CB -1.052 28.702 29.700 0.090 0.000 0.738 61 E HN 0.905 nan 8.360 nan 0.000 0.459 62 E N 0.691 120.960 120.200 0.115 0.000 2.072 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 62 E C 1.848 178.537 176.600 0.147 0.000 0.985 62 E CA 1.539 58.002 56.400 0.106 0.000 0.801 62 E CB -0.603 29.140 29.700 0.072 0.000 0.750 62 E HN 0.672 nan 8.360 nan 0.000 0.452 63 E N -1.422 118.897 120.200 0.198 0.000 2.158 63 E HA 0.055 4.404 4.350 -0.000 0.000 0.191 63 E C 0.326 177.210 176.600 0.473 0.000 0.982 63 E CA 0.115 56.700 56.400 0.308 0.000 0.823 63 E CB -0.002 29.869 29.700 0.283 0.000 0.766 63 E HN 0.471 nan 8.360 nan 0.000 0.468 64 F N 3.124 123.225 119.950 0.252 0.000 2.678 64 F HA 0.050 4.576 4.527 -0.000 0.000 0.358 64 F C 0.215 176.059 175.800 0.074 0.000 1.256 64 F CA -0.916 57.170 58.000 0.144 0.000 1.278 64 F CB -0.389 38.619 39.000 0.013 0.000 1.681 64 F HN -0.308 nan 8.300 nan 0.000 0.661 65 V N 0.689 120.579 119.914 -0.039 0.000 3.170 65 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 65 V C 0.519 176.475 176.094 -0.230 0.000 1.071 65 V CA -1.282 60.959 62.300 -0.098 0.000 1.063 65 V CB 0.655 32.467 31.823 -0.019 0.000 1.123 65 V HN 0.430 nan 8.190 nan 0.000 0.464 66 E N 0.829 120.937 120.200 -0.153 0.000 2.467 66 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 66 E C 0.369 176.892 176.600 -0.129 0.000 1.020 66 E CA 1.185 57.512 56.400 -0.122 0.000 0.945 66 E CB 0.423 30.090 29.700 -0.056 0.000 0.942 66 E HN 1.251 nan 8.360 nan 0.000 0.449 67 G N 1.321 110.045 108.800 -0.126 0.000 2.339 67 G HA2 0.175 4.135 3.960 -0.000 0.000 0.302 67 G HA3 0.175 4.135 3.960 -0.000 0.000 0.302 67 G C -1.338 173.369 174.900 -0.321 0.000 1.425 67 G CA -1.074 43.846 45.100 -0.300 0.000 0.899 67 G HN 0.383 nan 8.290 nan 0.000 0.619 68 I N 0.935 121.245 120.570 -0.434 0.000 2.321 68 I HA 0.447 4.616 4.170 -0.000 0.000 0.291 68 I C -0.749 175.147 176.117 -0.369 0.000 0.998 68 I CA -0.612 60.524 61.300 -0.274 0.000 1.227 68 I CB 1.162 39.074 38.000 -0.147 0.000 1.368 68 I HN 0.401 nan 8.210 nan 0.000 0.466 69 Y N 5.050 125.148 120.300 -0.336 0.000 2.509 69 Y HA 0.485 5.035 4.550 -0.000 0.000 0.341 69 Y C 0.015 175.791 175.900 -0.207 0.000 1.038 69 Y CA -0.829 57.088 58.100 -0.306 0.000 1.089 69 Y CB 1.896 39.903 38.460 -0.754 0.000 1.241 69 Y HN 0.391 nan 8.280 nan 0.000 0.468 70 K N 1.861 122.257 120.400 -0.007 0.000 2.376 70 K HA 0.710 5.030 4.320 -0.000 0.000 0.257 70 K C -2.074 174.576 176.600 0.083 0.000 0.939 70 K CA -0.596 55.580 56.287 -0.186 0.000 0.809 70 K CB 1.395 33.297 32.500 -0.997 0.000 1.121 70 K HN 0.534 nan 8.250 nan 0.000 0.425 71 V N 4.018 124.023 119.914 0.151 0.000 2.370 71 V HA 0.290 4.410 4.120 -0.000 0.000 0.283 71 V C -0.457 175.675 176.094 0.064 0.000 1.023 71 V CA -0.633 61.752 62.300 0.142 0.000 0.857 71 V CB 1.279 33.210 31.823 0.180 0.000 0.985 71 V HN 0.843 nan 8.190 nan 0.000 0.443 72 E N 5.680 125.912 120.200 0.054 0.000 2.155 72 E HA 0.514 4.864 4.350 -0.000 0.000 0.264 72 E C -1.386 175.213 176.600 -0.001 0.000 0.886 72 E CA -0.623 55.760 56.400 -0.027 0.000 0.752 72 E CB 1.479 31.115 29.700 -0.107 0.000 1.133 72 E HN 0.664 nan 8.360 nan 0.000 0.414 73 I N 3.938 124.490 120.570 -0.030 0.000 2.321 73 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 73 I C -0.457 175.667 176.117 0.011 0.000 0.998 73 I CA -0.850 60.424 61.300 -0.043 0.000 1.227 73 I CB 1.338 39.265 38.000 -0.123 0.000 1.368 73 I HN 0.431 nan 8.210 nan 0.000 0.466 74 D N 5.343 125.769 120.400 0.043 0.000 2.545 74 D HA 0.010 4.649 4.640 -0.000 0.000 0.227 74 D C 1.632 177.970 176.300 0.065 0.000 1.150 74 D CA 0.100 54.153 54.000 0.089 0.000 1.046 74 D CB 0.477 41.346 40.800 0.114 0.000 1.098 74 D HN 0.620 nan 8.370 nan 0.000 0.502 75 T N -1.608 112.989 114.554 0.072 0.000 2.904 75 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 75 T C 1.715 176.532 174.700 0.195 0.000 1.059 75 T CA 0.587 62.731 62.100 0.073 0.000 1.137 75 T CB 0.199 69.156 68.868 0.149 0.000 0.879 75 T HN 0.230 nan 8.240 nan 0.000 0.467 76 K N 1.071 121.603 120.400 0.220 0.000 2.097 76 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 76 K C 2.443 179.152 176.600 0.182 0.000 1.050 76 K CA 1.359 57.789 56.287 0.239 0.000 0.938 76 K CB -0.283 32.305 32.500 0.146 0.000 0.718 76 K HN 0.327 nan 8.250 nan 0.000 0.442 77 S N 0.072 115.848 115.700 0.127 0.000 2.402 77 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 77 S C 1.509 176.146 174.600 0.063 0.000 1.021 77 S CA 0.960 59.213 58.200 0.088 0.000 0.974 77 S CB -0.403 62.843 63.200 0.077 0.000 0.800 77 S HN 0.439 nan 8.310 nan 0.000 0.484 78 Y N 0.908 121.149 120.300 -0.099 0.000 2.114 78 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 78 Y C 1.811 177.581 175.900 -0.215 0.000 1.143 78 Y CA 1.325 59.282 58.100 -0.238 0.000 1.135 78 Y CB -0.582 37.620 38.460 -0.429 0.000 0.980 78 Y HN 0.275 nan 8.280 nan 0.000 0.499 79 W N 0.483 121.787 121.300 0.005 0.000 2.388 79 W HA -0.115 4.545 4.660 -0.000 0.000 0.294 79 W C 2.695 179.168 176.519 -0.077 0.000 1.212 79 W CA 1.916 59.223 57.345 -0.063 0.000 1.271 79 W CB -0.627 28.878 29.460 0.074 0.000 1.126 79 W HN 0.007 nan 8.180 nan 0.000 0.535 80 K N 0.775 121.277 120.400 0.169 0.000 2.032 80 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 80 K C 1.903 178.519 176.600 0.027 0.000 1.048 80 K CA 2.080 58.424 56.287 0.095 0.000 0.927 80 K CB -1.603 nan 32.500 nan 0.000 0.712 80 K HN 0.242 nan 8.250 nan 0.000 0.441 81 A N 0.837 123.636 122.820 -0.035 0.000 1.917 81 A HA -0.043 4.276 4.320 -0.000 0.000 0.219 81 A C 2.418 179.951 177.584 -0.086 0.000 1.182 81 A CA 1.701 53.694 52.037 -0.074 0.000 0.633 81 A CB -0.377 18.550 19.000 -0.123 0.000 0.819 81 A HN 0.467 nan 8.150 nan 0.000 0.448 82 L N -1.453 119.692 121.223 -0.131 0.000 2.478 82 L HA 0.111 4.450 4.340 -0.000 0.000 0.223 82 L C 1.613 178.504 176.870 0.035 0.000 1.140 82 L CA 0.564 55.365 54.840 -0.064 0.000 0.842 82 L CB -0.401 41.612 42.059 -0.077 0.000 0.953 82 L HN 0.652 nan 8.230 nan 0.000 0.452 83 G N 1.129 109.962 108.800 0.056 0.000 2.171 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.238 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.238 83 G C -0.094 174.859 174.900 0.088 0.000 1.039 83 G CA -0.238 44.900 45.100 0.063 0.000 0.759 83 G HN 0.290 nan 8.290 nan 0.000 0.501 84 I N 1.655 122.310 120.570 0.141 0.000 2.447 84 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 84 I C 0.666 176.853 176.117 0.117 0.000 1.023 84 I CA -0.769 60.601 61.300 0.118 0.000 1.083 84 I CB 2.051 40.138 38.000 0.145 0.000 1.245 84 I HN 0.284 nan 8.210 nan 0.000 0.434 85 S N 7.438 123.191 115.700 0.088 0.000 2.505 85 S HA 0.496 4.965 4.470 -0.000 0.000 0.276 85 S C -2.347 172.305 174.600 0.086 0.000 1.274 85 S CA -0.955 57.308 58.200 0.105 0.000 1.053 85 S CB 0.560 63.827 63.200 0.112 0.000 0.919 85 S HN 0.377 nan 8.310 nan 0.000 0.490 86 P HA 0.378 nan 4.420 nan 0.000 0.286 86 P C 0.105 177.244 177.300 -0.269 0.000 1.292 86 P CA -0.851 62.188 63.100 -0.101 0.000 0.842 86 P CB 0.833 32.612 31.700 0.131 0.000 1.207 87 F N 0.160 119.657 119.950 -0.755 0.000 2.274 87 F HA 0.140 4.667 4.527 -0.000 0.000 0.288 87 F C 0.862 176.385 175.800 -0.462 0.000 1.069 87 F CA 0.802 58.271 58.000 -0.885 0.000 1.343 87 F CB -0.617 37.533 39.000 -1.417 0.000 1.089 87 F HN 0.254 nan 8.300 nan 0.000 0.517 88 H N 0.838 119.819 119.070 -0.148 0.000 2.562 88 H HA 0.158 4.714 4.556 -0.000 0.000 0.352 88 H C 1.270 176.497 175.328 -0.167 0.000 1.125 88 H CA -0.013 55.934 56.048 -0.168 0.000 1.379 88 H CB 0.646 30.479 29.762 0.118 0.000 1.464 88 H HN 0.073 nan 8.280 nan 0.000 0.563 89 E N 1.569 121.677 120.200 -0.155 0.000 2.106 89 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 89 E C 0.439 177.029 176.600 -0.017 0.000 0.984 89 E CA 1.304 57.628 56.400 -0.126 0.000 0.806 89 E CB 0.077 29.652 29.700 -0.208 0.000 0.750 89 E HN 0.793 nan 8.360 nan 0.000 0.458 90 H N -3.355 115.763 119.070 0.080 0.000 2.887 90 H HA 0.622 5.178 4.556 -0.000 0.000 0.290 90 H C -1.390 173.886 175.328 -0.087 0.000 1.429 90 H CA -0.736 55.318 56.048 0.011 0.000 1.137 90 H CB 0.778 30.534 29.762 -0.010 0.000 1.824 90 H HN -0.047 nan 8.280 nan 0.000 0.520 91 A N 0.803 123.592 122.820 -0.051 0.000 2.318 91 A HA 0.541 4.860 4.320 -0.000 0.000 0.324 91 A C -0.737 176.816 177.584 -0.051 0.000 1.170 91 A CA -0.562 51.192 52.037 -0.471 0.000 0.810 91 A CB 1.389 19.666 19.000 -1.205 0.000 1.198 91 A HN 0.512 nan 8.150 nan 0.000 0.484 92 E N 0.736 120.989 120.200 0.089 0.000 2.224 92 E HA 0.530 4.880 4.350 -0.000 0.000 0.265 92 E C -1.323 175.358 176.600 0.136 0.000 0.878 92 E CA -0.564 55.908 56.400 0.121 0.000 0.759 92 E CB 2.014 31.821 29.700 0.177 0.000 1.164 92 E HN 0.636 nan 8.360 nan 0.000 0.414 93 V N 3.168 123.158 119.914 0.126 0.000 2.376 93 V HA 0.478 4.597 4.120 -0.000 0.000 0.287 93 V C -0.355 175.912 176.094 0.288 0.000 1.015 93 V CA -0.643 61.781 62.300 0.207 0.000 0.834 93 V CB 1.749 33.685 31.823 0.189 0.000 1.001 93 V HN 0.634 nan 8.190 nan 0.000 0.428 94 V N 6.660 126.748 119.914 0.289 0.000 2.495 94 V HA 0.749 4.868 4.120 -0.000 0.000 0.298 94 V C -0.536 175.803 176.094 0.408 0.000 1.031 94 V CA -0.542 61.924 62.300 0.278 0.000 0.871 94 V CB 1.370 33.314 31.823 0.201 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.432 95 F N 1.104 121.188 119.950 0.224 0.000 2.693 95 F HA 0.712 5.239 4.527 -0.000 0.000 0.309 95 F C -0.590 175.356 175.800 0.244 0.000 1.129 95 F CA -0.818 57.312 58.000 0.218 0.000 0.948 95 F CB 1.456 40.592 39.000 0.226 0.000 1.315 95 F HN 0.230 nan 8.300 nan 0.000 0.447 96 T N 2.544 117.271 114.554 0.289 0.000 2.744 96 T HA 0.674 5.024 4.350 -0.000 0.000 0.291 96 T C 0.046 174.952 174.700 0.342 0.000 0.957 96 T CA -0.144 62.057 62.100 0.168 0.000 1.002 96 T CB 0.940 69.889 68.868 0.135 0.000 0.919 96 T HN 0.909 nan 8.240 nan 0.000 0.468 97 A N 3.609 126.537 122.820 0.179 0.000 2.409 97 A HA 0.624 4.943 4.320 -0.000 0.000 0.262 97 A C 0.604 178.282 177.584 0.158 0.000 1.113 97 A CA -0.521 51.611 52.037 0.159 0.000 0.790 97 A CB -0.398 18.288 19.000 -0.522 0.000 1.046 97 A HN 1.021 nan 8.150 nan 0.000 0.496 98 N N 2.419 121.302 118.700 0.305 0.000 2.314 98 N HA 0.513 5.253 4.740 -0.000 0.000 0.294 98 N C -1.278 174.330 175.510 0.164 0.000 1.029 98 N CA -0.825 52.331 53.050 0.176 0.000 0.845 98 N CB 1.069 nan 38.487 nan 0.000 1.321 98 N HN 0.677 nan 8.380 nan 0.000 0.481 99 D N 0.865 121.323 120.400 0.096 0.000 2.317 99 D HA 0.597 5.237 4.640 -0.000 0.000 0.252 99 D C 0.028 176.371 176.300 0.072 0.000 1.174 99 D CA 0.829 54.882 54.000 0.088 0.000 0.866 99 D CB 1.138 41.973 40.800 0.058 0.000 1.127 99 D HN 0.878 nan 8.370 nan 0.000 0.467 100 S N 1.484 117.227 115.700 0.073 0.000 2.849 100 S HA 0.547 5.017 4.470 -0.000 0.000 0.141 100 S C 0.498 175.123 174.600 0.042 0.000 1.109 100 S CA -0.120 58.110 58.200 0.049 0.000 1.106 100 S CB -0.038 63.188 63.200 0.044 0.000 1.637 100 S HN 0.683 nan 8.310 nan 0.000 0.457 101 G N 1.947 110.772 108.800 0.042 0.000 2.860 101 G HA2 0.078 4.038 3.960 -0.000 0.000 0.553 101 G HA3 0.078 4.038 3.960 -0.000 0.000 0.553 101 G C -2.765 172.165 174.900 0.051 0.000 1.439 101 G CA -0.473 44.650 45.100 0.038 0.000 0.879 101 G HN 0.742 nan 8.290 nan 0.000 0.545 102 P HA 0.546 nan 4.420 nan 0.000 0.263 102 P C 0.177 177.506 177.300 0.049 0.000 1.195 102 P CA 1.233 64.365 63.100 0.053 0.000 0.762 102 P CB 0.386 32.108 31.700 0.036 0.000 0.799 103 R N 0.438 120.987 120.500 0.082 0.000 2.542 103 R HA 0.730 5.070 4.340 -0.000 0.000 0.284 103 R C -0.433 175.952 176.300 0.141 0.000 1.167 103 R CA -0.653 55.483 56.100 0.061 0.000 1.000 103 R CB 0.205 30.530 30.300 0.042 0.000 1.229 103 R HN 0.644 nan 8.270 nan 0.000 0.416 104 R N 1.437 121.980 120.500 0.072 0.000 2.407 104 R HA 0.796 5.135 4.340 -0.000 0.000 0.303 104 R C -0.934 175.419 176.300 0.090 0.000 0.981 104 R CA -0.557 55.615 56.100 0.120 0.000 0.905 104 R CB 0.646 30.970 30.300 0.041 0.000 1.099 104 R HN 0.745 nan 8.270 nan 0.000 0.459 105 Y N 0.697 120.958 120.300 -0.065 0.000 2.328 105 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 105 Y C 0.399 176.211 175.900 -0.147 0.000 1.008 105 Y CA -0.581 57.454 58.100 -0.109 0.000 1.129 105 Y CB 2.237 40.625 38.460 -0.119 0.000 1.185 105 Y HN 0.628 nan 8.280 nan 0.000 0.476 106 T N 5.406 119.944 114.554 -0.027 0.000 2.791 106 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 106 T C -0.392 174.260 174.700 -0.079 0.000 0.999 106 T CA -0.539 61.528 62.100 -0.054 0.000 0.952 106 T CB 0.403 69.238 68.868 -0.055 0.000 0.938 106 T HN 0.218 nan 8.240 nan 0.000 0.444 107 I N 3.500 124.019 120.570 -0.085 0.000 2.304 107 I HA 0.521 4.690 4.170 -0.000 0.000 0.291 107 I C 0.584 176.665 176.117 -0.059 0.000 1.018 107 I CA -0.948 60.298 61.300 -0.090 0.000 1.260 107 I CB 0.228 38.173 38.000 -0.091 0.000 1.390 107 I HN 0.655 nan 8.210 nan 0.000 0.475 108 A N 5.751 128.544 122.820 -0.045 0.000 2.324 108 A HA 0.920 5.239 4.320 -0.000 0.000 0.330 108 A C -0.303 177.276 177.584 -0.009 0.000 1.165 108 A CA -0.502 51.515 52.037 -0.032 0.000 0.813 108 A CB 1.324 20.308 19.000 -0.026 0.000 1.197 108 A HN 0.804 nan 8.150 nan 0.000 0.484 109 A N 1.486 124.297 122.820 -0.015 0.000 2.381 109 A HA 0.623 4.943 4.320 -0.000 0.000 0.299 109 A C -1.286 176.311 177.584 0.020 0.000 1.049 109 A CA -0.410 51.636 52.037 0.015 0.000 0.715 109 A CB 1.073 20.049 19.000 -0.039 0.000 1.222 109 A HN 1.495 nan 8.150 nan 0.000 0.428 110 L N 3.537 124.809 121.223 0.080 0.000 2.280 110 L HA 0.676 5.016 4.340 -0.000 0.000 0.287 110 L C -1.121 175.854 176.870 0.176 0.000 1.023 110 L CA -0.221 54.677 54.840 0.097 0.000 0.819 110 L CB 0.694 42.809 42.059 0.093 0.000 1.212 110 L HN 0.603 nan 8.230 nan 0.000 0.420 111 L N 4.513 125.858 121.223 0.203 0.000 2.317 111 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 111 L C 0.071 177.291 176.870 0.583 0.000 1.024 111 L CA -0.353 54.717 54.840 0.384 0.000 0.810 111 L CB 1.662 43.910 42.059 0.314 0.000 1.240 111 L HN 0.617 nan 8.230 nan 0.000 0.427 112 S N 1.949 117.953 115.700 0.506 0.000 2.634 112 S HA 0.470 4.939 4.470 -0.000 0.000 0.296 112 S C -2.014 172.549 174.600 -0.061 0.000 1.104 112 S CA -1.056 57.297 58.200 0.256 0.000 0.920 112 S CB 2.324 65.600 63.200 0.127 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA -0.056 nan 4.420 nan 0.000 0.215 113 P C 0.157 177.388 177.300 -0.116 0.000 1.153 113 P CA 1.377 63.973 63.100 -0.840 0.000 0.853 113 P CB 0.065 31.407 31.700 -0.597 0.000 0.788 114 Y N -1.152 119.106 120.300 -0.070 0.000 2.584 114 Y HA 0.287 4.837 4.550 -0.000 0.000 0.254 114 Y C 0.810 176.808 175.900 0.163 0.000 1.177 114 Y CA -0.153 57.971 58.100 0.039 0.000 1.216 114 Y CB 0.162 38.551 38.460 -0.118 0.000 1.172 114 Y HN -0.054 nan 8.280 nan 0.000 0.529 115 S N -0.873 115.024 115.700 0.329 0.000 2.588 115 S HA 0.734 5.203 4.470 -0.000 0.000 0.269 115 S C -1.452 173.295 174.600 0.244 0.000 1.157 115 S CA -0.795 57.558 58.200 0.254 0.000 0.824 115 S CB 1.953 65.219 63.200 0.111 0.000 1.126 115 S HN 0.179 nan 8.310 nan 0.000 0.464 116 Y N -1.209 119.109 120.300 0.029 0.000 2.581 116 Y HA 0.848 5.398 4.550 -0.000 0.000 0.337 116 Y C -0.811 175.098 175.900 0.015 0.000 1.108 116 Y CA -0.777 57.335 58.100 0.019 0.000 1.033 116 Y CB 1.020 39.456 38.460 -0.039 0.000 1.318 116 Y HN 1.022 nan 8.280 nan 0.000 0.459 117 S N 0.836 116.648 115.700 0.187 0.000 2.600 117 S HA 0.868 5.338 4.470 -0.000 0.000 0.300 117 S C -0.872 173.846 174.600 0.196 0.000 1.087 117 S CA -0.604 57.662 58.200 0.110 0.000 0.965 117 S CB 2.057 65.291 63.200 0.056 0.000 1.089 117 S HN 1.100 nan 8.310 nan 0.000 0.496 118 T N 0.317 114.959 114.554 0.148 0.000 2.956 118 T HA 0.669 5.019 4.350 -0.000 0.000 0.312 118 T C -1.222 173.515 174.700 0.062 0.000 1.151 118 T CA -0.249 61.924 62.100 0.121 0.000 1.024 118 T CB 1.924 70.897 68.868 0.175 0.000 1.140 118 T HN 0.914 nan 8.240 nan 0.000 0.473 119 T N 1.715 116.283 114.554 0.023 0.000 2.883 119 T HA 0.795 5.145 4.350 -0.000 0.000 0.301 119 T C -1.454 173.222 174.700 -0.040 0.000 1.158 119 T CA -0.251 61.847 62.100 -0.003 0.000 1.007 119 T CB 1.390 70.255 68.868 -0.006 0.000 1.186 119 T HN 1.000 nan 8.240 nan 0.000 0.499 120 A N 2.340 125.121 122.820 -0.065 0.000 2.318 120 A HA 0.723 5.043 4.320 -0.000 0.000 0.317 120 A C -0.830 176.689 177.584 -0.109 0.000 1.159 120 A CA -0.542 51.426 52.037 -0.116 0.000 0.799 120 A CB 1.051 19.950 19.000 -0.169 0.000 1.194 120 A HN 0.723 nan 8.150 nan 0.000 0.479 121 V N 3.569 123.417 119.914 -0.109 0.000 2.328 121 V HA 0.322 4.441 4.120 -0.000 0.000 0.278 121 V C -0.197 175.809 176.094 -0.146 0.000 1.021 121 V CA -0.504 61.734 62.300 -0.102 0.000 0.838 121 V CB 1.028 32.809 31.823 -0.071 0.000 0.999 121 V HN 0.585 nan 8.190 nan 0.000 0.447 122 V N 5.462 125.266 119.914 -0.183 0.000 2.350 122 V HA 0.648 4.768 4.120 -0.000 0.000 0.276 122 V C 0.526 176.532 176.094 -0.146 0.000 1.028 122 V CA -0.043 62.108 62.300 -0.248 0.000 0.860 122 V CB 1.397 33.009 31.823 -0.351 0.000 0.990 122 V HN 1.057 nan 8.190 nan 0.000 0.453 123 T N 0.000 114.488 114.554 -0.109 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 123 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 123 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658