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 2gab_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 0.000 175.012 174.990 0.037 0.000 1.270 10 C CA 0.000 59.038 59.018 0.034 0.000 1.963 10 C CB 0.000 27.780 27.740 0.066 0.000 2.134 11 P HA 0.127 nan 4.420 nan 0.000 0.236 11 P C -0.027 177.299 177.300 0.043 0.000 1.177 11 P CA 0.492 63.654 63.100 0.103 0.000 0.773 11 P CB 0.461 32.304 31.700 0.238 0.000 0.878 12 L N -0.051 121.097 121.223 -0.125 0.000 2.441 12 L HA 0.583 4.922 4.340 -0.001 0.000 0.270 12 L C -1.101 175.702 176.870 -0.113 0.000 0.973 12 L CA -0.697 54.048 54.840 -0.159 0.000 0.842 12 L CB 1.932 43.718 42.059 -0.455 0.000 1.239 12 L HN -0.225 nan 8.230 nan 0.000 0.406 13 M N 5.057 124.607 119.600 -0.084 0.000 2.518 13 M HA 0.666 5.145 4.480 -0.001 0.000 0.300 13 M C -1.859 174.347 176.300 -0.156 0.000 1.175 13 M CA -0.628 54.575 55.300 -0.162 0.000 0.890 13 M CB 2.355 34.859 32.600 -0.160 0.000 1.710 13 M HN 0.376 nan 8.290 nan 0.000 0.453 14 V N 3.656 123.446 119.914 -0.208 0.000 2.588 14 V HA 0.554 4.673 4.120 -0.001 0.000 0.304 14 V C -0.789 175.199 176.094 -0.177 0.000 1.042 14 V CA -0.833 61.373 62.300 -0.157 0.000 0.877 14 V CB 2.200 33.945 31.823 -0.131 0.000 0.996 14 V HN 0.843 nan 8.190 nan 0.000 0.425 15 K N 3.285 123.605 120.400 -0.132 0.000 2.397 15 K HA 0.821 5.141 4.320 -0.001 0.000 0.253 15 K C -1.828 174.709 176.600 -0.105 0.000 0.932 15 K CA -0.466 55.751 56.287 -0.117 0.000 0.795 15 K CB 2.155 34.603 32.500 -0.087 0.000 1.159 15 K HN 0.484 nan 8.250 nan 0.000 0.424 16 V N 5.529 125.371 119.914 -0.120 0.000 2.531 16 V HA 0.480 4.600 4.120 -0.001 0.000 0.301 16 V C -0.653 175.358 176.094 -0.139 0.000 1.034 16 V CA -0.883 61.330 62.300 -0.144 0.000 0.865 16 V CB 1.443 33.137 31.823 -0.214 0.000 0.995 16 V HN 0.699 nan 8.190 nan 0.000 0.424 17 L N 3.056 124.218 121.223 -0.100 0.000 2.333 17 L HA 0.664 5.003 4.340 -0.001 0.000 0.269 17 L C -0.729 176.115 176.870 -0.044 0.000 1.010 17 L CA -0.580 54.225 54.840 -0.058 0.000 0.818 17 L CB 2.252 44.306 42.059 -0.008 0.000 1.306 17 L HN 0.579 nan 8.230 nan 0.000 0.430 18 D N 1.174 121.575 120.400 0.002 0.000 2.349 18 D HA 0.355 4.995 4.640 -0.001 0.000 0.232 18 D C 0.370 176.782 176.300 0.186 0.000 1.071 18 D CA -0.345 53.721 54.000 0.111 0.000 0.832 18 D CB 2.248 43.125 40.800 0.129 0.000 1.086 18 D HN 0.610 nan 8.370 nan 0.000 0.504 19 A N 3.359 126.331 122.820 0.252 0.000 2.167 19 A HA 0.031 4.351 4.320 -0.001 0.000 0.214 19 A C 1.901 179.604 177.584 0.198 0.000 1.151 19 A CA 0.440 52.594 52.037 0.195 0.000 0.735 19 A CB 0.129 19.234 19.000 0.176 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.395 119.693 119.914 0.290 0.000 2.446 20 V HA -0.083 4.036 4.120 -0.001 0.000 0.244 20 V C 2.330 178.535 176.094 0.186 0.000 1.039 20 V CA 1.694 64.140 62.300 0.242 0.000 1.045 20 V CB -0.523 31.506 31.823 0.343 0.000 0.681 20 V HN 0.516 nan 8.190 nan 0.000 0.459 21 R N -0.166 120.453 120.500 0.197 0.000 2.334 21 R HA 0.278 4.617 4.340 -0.001 0.000 0.212 21 R C 1.328 177.689 176.300 0.101 0.000 0.897 21 R CA 0.611 56.793 56.100 0.137 0.000 1.056 21 R CB 0.465 30.848 30.300 0.139 0.000 1.046 21 R HN 0.520 nan 8.270 nan 0.000 0.513 22 G N 2.450 111.312 108.800 0.104 0.000 2.350 22 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.298 22 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.298 22 G C -0.158 174.777 174.900 0.060 0.000 1.037 22 G CA 0.714 45.858 45.100 0.074 0.000 1.074 22 G HN 0.444 nan 8.290 nan 0.000 0.511 23 S N -1.323 114.415 115.700 0.063 0.000 2.607 23 S HA 0.883 5.352 4.470 -0.001 0.000 0.273 23 S C -2.975 171.642 174.600 0.028 0.000 1.148 23 S CA -1.409 56.819 58.200 0.046 0.000 0.833 23 S CB 3.043 66.277 63.200 0.056 0.000 1.130 23 S HN 0.113 nan 8.310 nan 0.000 0.470 24 P HA 0.361 nan 4.420 nan 0.000 0.270 24 P C -1.014 176.263 177.300 -0.040 0.000 1.223 24 P CA -0.190 62.896 63.100 -0.023 0.000 0.785 24 P CB 0.232 31.921 31.700 -0.017 0.000 0.923 25 A N 3.277 126.016 122.820 -0.135 0.000 2.294 25 A HA 0.475 4.794 4.320 -0.001 0.000 0.316 25 A C 0.004 177.485 177.584 -0.172 0.000 1.359 25 A CA -0.553 51.318 52.037 -0.278 0.000 0.956 25 A CB -0.658 17.914 19.000 -0.714 0.000 1.155 25 A HN 0.436 nan 8.150 nan 0.000 0.544 26 I N 1.995 122.572 120.570 0.012 0.000 2.488 26 I HA 0.230 4.399 4.170 -0.001 0.000 0.299 26 I C 0.345 176.491 176.117 0.048 0.000 0.984 26 I CA -0.494 60.817 61.300 0.018 0.000 1.250 26 I CB 0.893 38.916 38.000 0.037 0.000 1.389 26 I HN 0.726 nan 8.210 nan 0.000 0.488 27 N N 2.262 120.965 118.700 0.004 0.000 2.747 27 N HA -0.135 4.605 4.740 -0.001 0.000 0.249 27 N C -0.796 174.723 175.510 0.015 0.000 1.107 27 N CA 0.365 53.421 53.050 0.010 0.000 0.707 27 N CB -1.032 37.470 38.487 0.026 0.000 1.054 27 N HN 0.257 nan 8.380 nan 0.000 0.555 28 V N 0.641 120.532 119.914 -0.038 0.000 2.461 28 V HA 0.518 4.638 4.120 -0.001 0.000 0.275 28 V C 1.116 177.176 176.094 -0.057 0.000 1.047 28 V CA -0.611 61.650 62.300 -0.066 0.000 0.955 28 V CB 1.348 33.046 31.823 -0.208 0.000 0.988 28 V HN 0.367 nan 8.190 nan 0.000 0.471 29 A N 5.559 128.371 122.820 -0.013 0.000 2.440 29 A HA 0.602 4.922 4.320 -0.001 0.000 0.251 29 A C -0.323 177.258 177.584 -0.005 0.000 1.089 29 A CA -0.158 51.875 52.037 -0.007 0.000 0.779 29 A CB 0.395 19.447 19.000 0.086 0.000 1.022 29 A HN 0.714 nan 8.150 nan 0.000 0.492 30 V N 3.770 123.632 119.914 -0.087 0.000 2.638 30 V HA 0.397 4.517 4.120 -0.001 0.000 0.306 30 V C -0.975 175.003 176.094 -0.193 0.000 1.052 30 V CA -0.529 61.728 62.300 -0.070 0.000 0.885 30 V CB 1.690 33.451 31.823 -0.104 0.000 0.999 30 V HN 0.995 nan 8.190 nan 0.000 0.424 31 H N 1.942 120.937 119.070 -0.125 0.000 2.529 31 H HA 0.750 5.306 4.556 -0.000 0.000 0.348 31 H C -0.651 174.487 175.328 -0.316 0.000 1.079 31 H CA -0.505 55.385 56.048 -0.263 0.000 1.198 31 H CB 2.082 31.688 29.762 -0.260 0.000 1.521 31 H HN 0.449 nan 8.280 nan 0.000 0.514 32 V N 4.235 123.962 119.914 -0.312 0.000 2.513 32 V HA 0.455 4.575 4.120 -0.001 0.000 0.299 32 V C -0.695 175.196 176.094 -0.338 0.000 1.035 32 V CA -0.707 61.514 62.300 -0.131 0.000 0.889 32 V CB 0.923 32.829 31.823 0.139 0.000 0.988 32 V HN 0.541 nan 8.190 nan 0.000 0.440 33 F N 2.402 122.439 119.950 0.145 0.000 2.593 33 F HA 0.745 5.273 4.527 0.001 0.000 0.320 33 F C 0.101 176.008 175.800 0.178 0.000 1.060 33 F CA -0.810 57.301 58.000 0.186 0.000 0.940 33 F CB 2.034 41.067 39.000 0.054 0.000 1.268 33 F HN 0.332 nan 8.300 nan 0.000 0.475 34 R N 1.683 122.397 120.500 0.357 0.000 2.621 34 R HA 0.394 4.734 4.340 -0.001 0.000 0.292 34 R C -1.082 175.241 176.300 0.038 0.000 0.969 34 R CA -0.887 55.151 56.100 -0.103 0.000 0.887 34 R CB 1.694 31.716 30.300 -0.463 0.000 1.180 34 R HN 0.709 nan 8.270 nan 0.000 0.450 35 K N 2.499 122.758 120.400 -0.235 0.000 2.379 35 K HA 0.228 4.548 4.320 -0.001 0.000 0.284 35 K C -0.500 175.906 176.600 -0.322 0.000 1.044 35 K CA -0.025 55.949 56.287 -0.522 0.000 0.974 35 K CB 1.030 33.046 32.500 -0.806 0.000 0.962 35 K HN 0.661 nan 8.250 nan 0.000 0.474 36 A N 3.164 125.831 122.820 -0.254 0.000 2.272 36 A HA 0.431 4.750 4.320 -0.001 0.000 0.275 36 A C 1.165 178.652 177.584 -0.163 0.000 1.096 36 A CA 0.331 52.277 52.037 -0.152 0.000 0.822 36 A CB 0.589 19.537 19.000 -0.086 0.000 1.088 36 A HN 0.914 nan 8.150 nan 0.000 0.495 37 A N 0.241 122.995 122.820 -0.110 0.000 1.986 37 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 37 A C 1.256 178.778 177.584 -0.103 0.000 1.171 37 A CA 2.119 54.097 52.037 -0.097 0.000 0.640 37 A CB -0.596 18.366 19.000 -0.064 0.000 0.811 37 A HN 0.866 nan 8.150 nan 0.000 0.451 38 D N -1.485 118.853 120.400 -0.103 0.000 2.395 38 D HA 0.062 4.701 4.640 -0.001 0.000 0.226 38 D C -0.510 175.706 176.300 -0.140 0.000 1.146 38 D CA 0.360 54.300 54.000 -0.100 0.000 0.830 38 D CB -0.565 40.192 40.800 -0.072 0.000 0.958 38 D HN 0.359 nan 8.370 nan 0.000 0.501 39 D N -0.220 120.061 120.400 -0.198 0.000 2.911 39 D HA -0.141 4.498 4.640 -0.001 0.000 0.227 39 D C -0.529 175.561 176.300 -0.350 0.000 1.164 39 D CA 0.945 54.770 54.000 -0.291 0.000 0.782 39 D CB -1.716 38.945 40.800 -0.231 0.000 1.094 39 D HN 0.300 nan 8.370 nan 0.000 0.425 40 T N -0.207 114.180 114.554 -0.279 0.000 2.909 40 T HA 0.302 4.651 4.350 -0.001 0.000 0.286 40 T C 0.366 174.904 174.700 -0.271 0.000 1.002 40 T CA -0.357 61.610 62.100 -0.222 0.000 1.074 40 T CB 0.713 69.528 68.868 -0.088 0.000 0.984 40 T HN 0.057 nan 8.240 nan 0.000 0.495 41 W N 3.792 125.048 121.300 -0.073 0.000 2.507 41 W HA 0.265 4.924 4.660 -0.002 0.000 0.334 41 W C 0.861 177.430 176.519 0.083 0.000 1.165 41 W CA -0.824 56.490 57.345 -0.052 0.000 1.460 41 W CB 0.071 29.387 29.460 -0.239 0.000 1.404 41 W HN 0.637 nan 8.180 nan 0.000 0.435 42 E N 4.236 124.654 120.200 0.362 0.000 2.266 42 E HA 0.395 4.745 4.350 -0.001 0.000 0.277 42 E C -2.431 174.452 176.600 0.472 0.000 1.018 42 E CA -2.496 54.108 56.400 0.340 0.000 0.840 42 E CB 0.921 30.737 29.700 0.193 0.000 1.082 42 E HN 0.046 nan 8.360 nan 0.000 0.395 43 P HA -0.043 nan 4.420 nan 0.000 0.265 43 P C -1.100 176.300 177.300 0.166 0.000 1.193 43 P CA 0.092 63.295 63.100 0.173 0.000 0.765 43 P CB 0.248 32.014 31.700 0.109 0.000 0.823 44 F N 3.011 122.906 119.950 -0.092 0.000 2.549 44 F HA 0.598 5.124 4.527 -0.001 0.000 0.275 44 F C 0.065 175.834 175.800 -0.051 0.000 0.990 44 F CA 0.567 58.570 58.000 0.004 0.000 1.274 44 F CB 0.381 39.457 39.000 0.127 0.000 1.064 44 F HN 0.402 nan 8.300 nan 0.000 0.715 45 A N -0.287 122.433 122.820 -0.166 0.000 2.586 45 A HA 0.648 4.967 4.320 -0.001 0.000 0.291 45 A C -1.167 176.269 177.584 -0.246 0.000 1.062 45 A CA 0.045 51.925 52.037 -0.262 0.000 0.666 45 A CB 0.536 19.355 19.000 -0.301 0.000 1.281 45 A HN 0.571 nan 8.150 nan 0.000 0.421 46 S N -0.743 114.795 115.700 -0.270 0.000 2.588 46 S HA 0.978 5.447 4.470 -0.001 0.000 0.269 46 S C -0.217 174.213 174.600 -0.283 0.000 1.157 46 S CA 0.013 57.992 58.200 -0.368 0.000 0.824 46 S CB 1.222 64.061 63.200 -0.600 0.000 1.126 46 S HN 2.690 nan 8.310 nan 0.000 0.464 47 G N 0.374 109.000 108.800 -0.290 0.000 2.428 47 G HA2 0.588 4.547 3.960 -0.001 0.000 0.304 47 G HA3 0.588 4.547 3.960 -0.001 0.000 0.304 47 G C -2.327 172.474 174.900 -0.165 0.000 1.303 47 G CA -0.895 44.090 45.100 -0.191 0.000 0.825 47 G HN 0.745 nan 8.290 nan 0.000 0.484 48 K N 0.267 120.600 120.400 -0.112 0.000 2.371 48 K HA 0.621 4.940 4.320 -0.001 0.000 0.251 48 K C 0.058 176.612 176.600 -0.077 0.000 0.934 48 K CA -0.648 55.588 56.287 -0.086 0.000 0.798 48 K CB 2.110 34.575 32.500 -0.059 0.000 1.204 48 K HN 0.809 nan 8.250 nan 0.000 0.427 49 T N -0.697 113.808 114.554 -0.081 0.000 2.926 49 T HA 0.102 4.452 4.350 -0.001 0.000 0.307 49 T C 0.730 175.401 174.700 -0.048 0.000 1.059 49 T CA -0.664 61.388 62.100 -0.080 0.000 1.122 49 T CB 0.830 69.633 68.868 -0.108 0.000 0.972 49 T HN 0.559 nan 8.240 nan 0.000 0.545 50 S N 1.651 117.332 115.700 -0.031 0.000 2.632 50 S HA 0.255 4.725 4.470 -0.001 0.000 0.267 50 S C 1.074 175.669 174.600 -0.009 0.000 1.193 50 S CA -0.838 57.357 58.200 -0.009 0.000 1.003 50 S CB 0.344 63.553 63.200 0.016 0.000 1.073 50 S HN 0.788 nan 8.310 nan 0.000 0.553 51 E N 0.562 120.762 120.200 -0.000 0.000 2.333 51 E HA -0.091 4.258 4.350 -0.001 0.000 0.198 51 E C 1.587 178.188 176.600 0.002 0.000 1.007 51 E CA 1.174 57.575 56.400 0.002 0.000 0.845 51 E CB -0.203 29.500 29.700 0.003 0.000 0.766 51 E HN 0.744 nan 8.360 nan 0.000 0.507 52 S N -1.046 114.657 115.700 0.005 0.000 2.605 52 S HA 0.217 4.686 4.470 -0.001 0.000 0.217 52 S C 1.465 176.059 174.600 -0.011 0.000 0.958 52 S CA 0.170 58.374 58.200 0.006 0.000 0.919 52 S CB 0.587 63.802 63.200 0.025 0.000 0.780 52 S HN 0.312 nan 8.310 nan 0.000 0.507 53 G N 0.775 109.556 108.800 -0.031 0.000 2.155 53 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.257 53 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.257 53 G C -0.294 174.554 174.900 -0.086 0.000 0.983 53 G CA 0.300 45.359 45.100 -0.069 0.000 0.676 53 G HN 0.632 nan 8.290 nan 0.000 0.528 54 E N -0.980 119.179 120.200 -0.067 0.000 2.221 54 E HA 0.705 5.054 4.350 -0.001 0.000 0.268 54 E C -0.885 175.622 176.600 -0.154 0.000 0.933 54 E CA -1.098 55.222 56.400 -0.135 0.000 0.809 54 E CB 2.258 31.914 29.700 -0.072 0.000 1.190 54 E HN 0.193 nan 8.360 nan 0.000 0.406 55 L N 2.447 123.498 121.223 -0.286 0.000 2.406 55 L HA 0.368 4.707 4.340 -0.001 0.000 0.270 55 L C -1.567 175.095 176.870 -0.347 0.000 0.982 55 L CA -0.241 54.471 54.840 -0.213 0.000 0.843 55 L CB 0.819 42.780 42.059 -0.163 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.412 56 H N 2.583 121.613 119.070 -0.065 0.000 2.676 56 H HA 0.769 5.325 4.556 -0.001 0.000 0.352 56 H C 0.810 176.094 175.328 -0.074 0.000 1.193 56 H CA -0.119 55.891 56.048 -0.064 0.000 1.243 56 H CB 1.798 31.529 29.762 -0.051 0.000 1.751 56 H HN 0.753 nan 8.280 nan 0.000 0.567 57 G N 0.134 108.972 108.800 0.063 0.000 2.136 57 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.242 57 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.242 57 G C 0.806 175.668 174.900 -0.062 0.000 0.989 57 G CA 0.520 45.618 45.100 -0.004 0.000 0.682 57 G HN 0.511 nan 8.290 nan 0.000 0.522 58 L N -0.971 120.199 121.223 -0.088 0.000 2.093 58 L HA 0.217 4.556 4.340 -0.001 0.000 0.208 58 L C 1.686 178.454 176.870 -0.170 0.000 1.085 58 L CA 1.954 56.715 54.840 -0.132 0.000 0.755 58 L CB 0.003 41.986 42.059 -0.125 0.000 0.904 58 L HN 0.463 nan 8.230 nan 0.000 0.435 59 T N -2.318 112.153 114.554 -0.138 0.000 2.671 59 T HA 0.411 4.761 4.350 -0.001 0.000 0.300 59 T C -0.912 173.761 174.700 -0.044 0.000 1.238 59 T CA -0.225 61.804 62.100 -0.118 0.000 1.020 59 T CB 1.620 70.459 68.868 -0.048 0.000 1.503 59 T HN 0.149 nan 8.240 nan 0.000 0.497 60 T N -0.791 113.781 114.554 0.030 0.000 2.930 60 T HA 0.547 4.897 4.350 -0.001 0.000 0.290 60 T C 0.959 175.755 174.700 0.160 0.000 1.052 60 T CA -0.692 61.448 62.100 0.067 0.000 1.017 60 T CB 1.616 70.514 68.868 0.051 0.000 1.137 60 T HN 0.641 nan 8.240 nan 0.000 0.511 61 E N 0.330 120.619 120.200 0.149 0.000 2.085 61 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 61 E C 1.752 178.468 176.600 0.194 0.000 0.994 61 E CA 1.496 58.012 56.400 0.193 0.000 0.801 61 E CB -0.107 29.671 29.700 0.130 0.000 0.743 61 E HN 0.794 nan 8.360 nan 0.000 0.453 62 E N 1.152 121.437 120.200 0.142 0.000 2.058 62 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 62 E C 1.895 178.596 176.600 0.169 0.000 0.997 62 E CA 1.442 57.917 56.400 0.125 0.000 0.801 62 E CB 0.007 29.759 29.700 0.087 0.000 0.746 62 E HN 0.275 nan 8.360 nan 0.000 0.450 63 E N -1.299 119.027 120.200 0.212 0.000 2.216 63 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 63 E C -0.037 176.855 176.600 0.487 0.000 0.988 63 E CA -0.041 56.530 56.400 0.285 0.000 0.834 63 E CB -0.038 29.789 29.700 0.213 0.000 0.772 63 E HN 0.186 nan 8.360 nan 0.000 0.479 64 F N 3.340 123.448 119.950 0.263 0.000 2.661 64 F HA 0.134 4.660 4.527 -0.001 0.000 0.356 64 F C 0.076 175.959 175.800 0.139 0.000 1.244 64 F CA -1.138 56.991 58.000 0.215 0.000 1.290 64 F CB -0.542 38.534 39.000 0.127 0.000 1.677 64 F HN -0.206 nan 8.300 nan 0.000 0.649 65 V N 0.498 120.494 119.914 0.137 0.000 3.441 65 V HA 0.368 4.487 4.120 -0.001 0.000 0.300 65 V C 0.496 176.544 176.094 -0.077 0.000 1.062 65 V CA -1.173 61.139 62.300 0.020 0.000 1.064 65 V CB 0.446 32.312 31.823 0.072 0.000 1.197 65 V HN 0.404 nan 8.190 nan 0.000 0.451 66 E N 0.617 120.780 120.200 -0.061 0.000 2.442 66 E HA 0.464 4.813 4.350 -0.001 0.000 0.262 66 E C 0.293 176.858 176.600 -0.059 0.000 1.004 66 E CA 0.968 57.329 56.400 -0.064 0.000 0.928 66 E CB 0.490 30.163 29.700 -0.045 0.000 0.937 66 E HN 1.178 nan 8.360 nan 0.000 0.446 67 G N 1.490 110.253 108.800 -0.062 0.000 2.315 67 G HA2 0.239 4.198 3.960 -0.001 0.000 0.294 67 G HA3 0.239 4.198 3.960 -0.001 0.000 0.294 67 G C -1.383 173.372 174.900 -0.242 0.000 1.300 67 G CA -1.076 43.891 45.100 -0.222 0.000 0.843 67 G HN 0.387 nan 8.290 nan 0.000 0.527 68 I N 0.794 121.152 120.570 -0.353 0.000 2.331 68 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 68 I C -0.796 175.111 176.117 -0.351 0.000 0.998 68 I CA -0.584 60.571 61.300 -0.242 0.000 1.267 68 I CB 1.114 39.033 38.000 -0.134 0.000 1.386 68 I HN 0.385 nan 8.210 nan 0.000 0.476 69 Y N 4.913 125.002 120.300 -0.351 0.000 2.509 69 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 69 Y C -0.042 175.694 175.900 -0.274 0.000 1.038 69 Y CA -0.880 57.023 58.100 -0.328 0.000 1.089 69 Y CB 1.842 39.894 38.460 -0.681 0.000 1.241 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.569 121.926 120.400 -0.070 0.000 2.426 70 K HA 0.702 5.021 4.320 -0.001 0.000 0.254 70 K C -2.096 174.526 176.600 0.036 0.000 0.936 70 K CA -0.589 55.569 56.287 -0.214 0.000 0.801 70 K CB 1.353 33.307 32.500 -0.909 0.000 1.139 70 K HN 0.520 nan 8.250 nan 0.000 0.424 71 V N 4.266 124.246 119.914 0.110 0.000 2.347 71 V HA 0.247 4.366 4.120 -0.001 0.000 0.280 71 V C -0.407 175.709 176.094 0.037 0.000 1.021 71 V CA -0.587 61.779 62.300 0.109 0.000 0.847 71 V CB 1.145 33.057 31.823 0.149 0.000 0.990 71 V HN 0.828 nan 8.190 nan 0.000 0.444 72 E N 5.747 125.969 120.200 0.038 0.000 2.133 72 E HA 0.546 4.895 4.350 -0.001 0.000 0.274 72 E C -1.253 175.334 176.600 -0.022 0.000 0.930 72 E CA -0.633 55.738 56.400 -0.048 0.000 0.770 72 E CB 1.352 30.988 29.700 -0.106 0.000 1.104 72 E HN 0.654 nan 8.360 nan 0.000 0.403 73 I N 3.786 124.324 120.570 -0.054 0.000 2.362 73 I HA 0.121 4.291 4.170 -0.001 0.000 0.289 73 I C -0.226 175.886 176.117 -0.009 0.000 0.994 73 I CA -0.804 60.466 61.300 -0.050 0.000 1.158 73 I CB 1.444 39.374 38.000 -0.117 0.000 1.315 73 I HN 0.515 nan 8.210 nan 0.000 0.451 74 D N 4.824 125.239 120.400 0.025 0.000 2.545 74 D HA 0.013 4.652 4.640 -0.001 0.000 0.227 74 D C 1.446 177.780 176.300 0.057 0.000 1.150 74 D CA -0.049 53.992 54.000 0.068 0.000 1.046 74 D CB 0.591 41.442 40.800 0.085 0.000 1.098 74 D HN 0.668 nan 8.370 nan 0.000 0.502 75 T N 0.039 114.636 114.554 0.071 0.000 2.904 75 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 75 T C 1.796 176.636 174.700 0.234 0.000 1.059 75 T CA 0.687 62.846 62.100 0.097 0.000 1.137 75 T CB 0.002 68.964 68.868 0.156 0.000 0.879 75 T HN 0.277 nan 8.240 nan 0.000 0.467 76 K N 1.195 121.726 120.400 0.219 0.000 2.026 76 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 76 K C 2.556 179.265 176.600 0.182 0.000 1.048 76 K CA 1.536 57.956 56.287 0.222 0.000 0.929 76 K CB -0.341 32.235 32.500 0.127 0.000 0.713 76 K HN 0.314 nan 8.250 nan 0.000 0.439 77 S N 0.028 115.803 115.700 0.125 0.000 2.368 77 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 77 S C 1.576 176.215 174.600 0.065 0.000 1.030 77 S CA 1.295 59.547 58.200 0.086 0.000 0.999 77 S CB -0.529 62.713 63.200 0.071 0.000 0.844 77 S HN 0.416 nan 8.310 nan 0.000 0.459 78 Y N 0.997 121.247 120.300 -0.083 0.000 2.053 78 Y HA -0.278 4.271 4.550 -0.001 0.000 0.277 78 Y C 1.944 177.717 175.900 -0.212 0.000 1.159 78 Y CA 1.672 59.636 58.100 -0.226 0.000 1.125 78 Y CB -0.626 37.580 38.460 -0.424 0.000 0.969 78 Y HN 0.302 nan 8.280 nan 0.000 0.492 79 W N 0.643 121.977 121.300 0.058 0.000 2.388 79 W HA -0.125 4.534 4.660 -0.002 0.000 0.294 79 W C 2.431 178.914 176.519 -0.060 0.000 1.212 79 W CA 1.098 58.429 57.345 -0.022 0.000 1.271 79 W CB -0.196 29.320 29.460 0.093 0.000 1.126 79 W HN -0.111 nan 8.180 nan 0.000 0.535 80 K N 0.141 120.653 120.400 0.187 0.000 2.097 80 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 80 K C 2.137 178.756 176.600 0.031 0.000 1.049 80 K CA 1.443 57.790 56.287 0.100 0.000 0.933 80 K CB -0.568 31.978 32.500 0.077 0.000 0.717 80 K HN 0.144 nan 8.250 nan 0.000 0.442 81 A N 1.018 123.818 122.820 -0.033 0.000 2.119 81 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 81 A C 1.814 179.344 177.584 -0.090 0.000 1.153 81 A CA 0.872 52.866 52.037 -0.071 0.000 0.692 81 A CB -0.288 18.648 19.000 -0.105 0.000 0.799 81 A HN 0.167 nan 8.150 nan 0.000 0.458 82 L N -1.394 119.769 121.223 -0.100 0.000 2.592 82 L HA 0.238 4.577 4.340 -0.001 0.000 0.227 82 L C 1.518 178.412 176.870 0.040 0.000 1.127 82 L CA 0.473 55.285 54.840 -0.045 0.000 0.884 82 L CB -0.164 41.862 42.059 -0.055 0.000 1.065 82 L HN 0.525 nan 8.230 nan 0.000 0.457 83 G N 1.215 110.045 108.800 0.050 0.000 2.136 83 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 83 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 83 G C 0.032 174.980 174.900 0.081 0.000 0.989 83 G CA -0.119 45.015 45.100 0.056 0.000 0.682 83 G HN 0.303 nan 8.290 nan 0.000 0.522 84 I N 1.573 122.220 120.570 0.129 0.000 2.412 84 I HA 0.482 4.652 4.170 -0.001 0.000 0.296 84 I C 0.652 176.841 176.117 0.119 0.000 0.987 84 I CA -0.587 60.786 61.300 0.122 0.000 1.180 84 I CB 2.051 40.138 38.000 0.145 0.000 1.340 84 I HN 0.255 nan 8.210 nan 0.000 0.455 85 S N 7.114 122.860 115.700 0.076 0.000 2.423 85 S HA 0.553 5.023 4.470 -0.001 0.000 0.317 85 S C -2.225 172.371 174.600 -0.007 0.000 1.065 85 S CA -1.170 57.064 58.200 0.056 0.000 1.111 85 S CB 0.599 63.830 63.200 0.052 0.000 0.968 85 S HN 0.367 nan 8.310 nan 0.000 0.474 86 P HA 0.333 nan 4.420 nan 0.000 0.281 86 P C 0.289 177.374 177.300 -0.358 0.000 1.281 86 P CA -0.796 62.160 63.100 -0.241 0.000 0.811 86 P CB 0.719 32.397 31.700 -0.037 0.000 1.154 87 F N 0.289 119.747 119.950 -0.820 0.000 2.179 87 F HA 0.043 4.570 4.527 -0.000 0.000 0.292 87 F C 1.027 176.527 175.800 -0.500 0.000 1.089 87 F CA 0.957 58.456 58.000 -0.834 0.000 1.295 87 F CB -0.735 37.548 39.000 -1.195 0.000 1.041 87 F HN 0.284 nan 8.300 nan 0.000 0.487 88 H N 0.426 119.431 119.070 -0.109 0.000 2.551 88 H HA 0.149 4.705 4.556 -0.001 0.000 0.358 88 H C 1.237 176.479 175.328 -0.142 0.000 1.151 88 H CA -0.084 55.893 56.048 -0.118 0.000 1.374 88 H CB 0.665 30.528 29.762 0.168 0.000 1.473 88 H HN 0.056 nan 8.280 nan 0.000 0.574 89 E N 1.359 121.481 120.200 -0.130 0.000 2.107 89 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 89 E C 0.365 176.929 176.600 -0.060 0.000 0.982 89 E CA 1.113 57.412 56.400 -0.169 0.000 0.809 89 E CB 0.174 29.677 29.700 -0.328 0.000 0.756 89 E HN 0.781 nan 8.360 nan 0.000 0.459 90 H N -3.314 115.789 119.070 0.055 0.000 2.887 90 H HA 0.651 5.206 4.556 -0.002 0.000 0.290 90 H C -1.373 173.890 175.328 -0.109 0.000 1.429 90 H CA -0.889 55.151 56.048 -0.012 0.000 1.137 90 H CB 0.947 30.692 29.762 -0.028 0.000 1.824 90 H HN -0.055 nan 8.280 nan 0.000 0.520 91 A N 1.007 123.791 122.820 -0.060 0.000 2.318 91 A HA 0.467 4.787 4.320 -0.001 0.000 0.324 91 A C -0.524 177.010 177.584 -0.084 0.000 1.170 91 A CA -0.649 51.141 52.037 -0.412 0.000 0.810 91 A CB 1.149 19.549 19.000 -1.000 0.000 1.198 91 A HN 0.616 nan 8.150 nan 0.000 0.484 92 E N 1.101 121.324 120.200 0.039 0.000 2.199 92 E HA 0.541 4.890 4.350 -0.001 0.000 0.269 92 E C -1.439 175.207 176.600 0.075 0.000 0.899 92 E CA -0.684 55.744 56.400 0.047 0.000 0.772 92 E CB 2.388 32.132 29.700 0.074 0.000 1.155 92 E HN 0.374 nan 8.360 nan 0.000 0.408 93 V N 3.571 123.532 119.914 0.078 0.000 2.407 93 V HA 0.297 4.417 4.120 -0.001 0.000 0.291 93 V C -0.527 175.712 176.094 0.242 0.000 1.018 93 V CA -0.759 61.634 62.300 0.155 0.000 0.842 93 V CB 1.657 33.558 31.823 0.130 0.000 0.996 93 V HN 0.395 nan 8.190 nan 0.000 0.426 94 V N 6.613 126.677 119.914 0.251 0.000 2.448 94 V HA 0.723 4.843 4.120 -0.001 0.000 0.295 94 V C -0.582 175.732 176.094 0.366 0.000 1.025 94 V CA -0.542 61.907 62.300 0.248 0.000 0.859 94 V CB 1.328 33.257 31.823 0.176 0.000 0.988 94 V HN 0.814 nan 8.190 nan 0.000 0.431 95 F N 0.981 121.005 119.950 0.124 0.000 2.654 95 F HA 0.721 5.247 4.527 -0.001 0.000 0.308 95 F C -0.321 175.541 175.800 0.103 0.000 1.108 95 F CA -0.946 57.109 58.000 0.092 0.000 0.957 95 F CB 1.107 40.136 39.000 0.047 0.000 1.309 95 F HN 0.258 nan 8.300 nan 0.000 0.446 96 T N 2.457 117.095 114.554 0.138 0.000 2.832 96 T HA 0.661 5.010 4.350 -0.001 0.000 0.296 96 T C -0.038 174.729 174.700 0.111 0.000 0.968 96 T CA 0.134 62.264 62.100 0.051 0.000 1.107 96 T CB 0.825 69.731 68.868 0.063 0.000 0.916 96 T HN 0.926 nan 8.240 nan 0.000 0.517 97 A N 3.537 126.339 122.820 -0.029 0.000 2.355 97 A HA 0.680 4.999 4.320 -0.001 0.000 0.324 97 A C 0.638 178.176 177.584 -0.076 0.000 1.117 97 A CA -0.877 51.085 52.037 -0.125 0.000 0.785 97 A CB 0.470 19.098 19.000 -0.621 0.000 1.254 97 A HN 0.830 nan 8.150 nan 0.000 0.453 98 N N 0.752 119.495 118.700 0.071 0.000 2.741 98 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 98 N C 0.388 175.910 175.510 0.020 0.000 1.112 98 N CA 1.257 54.321 53.050 0.025 0.000 0.750 98 N CB -0.867 37.540 38.487 -0.133 0.000 1.119 98 N HN 0.850 nan 8.380 nan 0.000 0.561 99 D N 0.880 121.308 120.400 0.047 0.000 2.133 99 D HA -0.090 4.550 4.640 -0.001 0.000 0.192 99 D C 0.878 177.195 176.300 0.029 0.000 1.001 99 D CA 2.025 56.046 54.000 0.035 0.000 0.844 99 D CB -0.047 40.788 40.800 0.059 0.000 0.944 99 D HN 0.570 nan 8.370 nan 0.000 0.447 100 S N -0.917 114.807 115.700 0.039 0.000 2.499 100 S HA 0.626 5.095 4.470 -0.001 0.000 0.238 100 S C 0.383 174.998 174.600 0.026 0.000 1.205 100 S CA -0.142 58.075 58.200 0.028 0.000 1.203 100 S CB 0.683 63.899 63.200 0.027 0.000 0.954 100 S HN 0.453 nan 8.310 nan 0.000 0.484 101 G N 1.797 110.612 108.800 0.025 0.000 2.555 101 G HA2 0.066 4.026 3.960 -0.001 0.000 0.686 101 G HA3 0.066 4.026 3.960 -0.001 0.000 0.686 101 G C -3.547 171.373 174.900 0.033 0.000 1.275 101 G CA -1.236 43.878 45.100 0.023 0.000 0.871 101 G HN 0.284 nan 8.290 nan 0.000 0.603 102 P HA 0.426 nan 4.420 nan 0.000 0.271 102 P C -0.147 177.181 177.300 0.047 0.000 1.220 102 P CA 0.021 63.159 63.100 0.063 0.000 0.768 102 P CB 0.655 32.398 31.700 0.072 0.000 0.848 103 R N 2.731 123.268 120.500 0.062 0.000 2.888 103 R HA 0.528 4.868 4.340 -0.001 0.000 0.266 103 R C 0.135 176.356 176.300 -0.132 0.000 1.020 103 R CA -0.948 55.072 56.100 -0.134 0.000 0.963 103 R CB 1.916 31.990 30.300 -0.377 0.000 1.197 103 R HN 0.462 nan 8.270 nan 0.000 0.481 104 R N 1.100 121.447 120.500 -0.253 0.000 2.460 104 R HA 0.439 4.778 4.340 -0.001 0.000 0.303 104 R C -0.873 175.231 176.300 -0.325 0.000 0.968 104 R CA -0.541 55.488 56.100 -0.120 0.000 0.889 104 R CB 1.194 31.467 30.300 -0.045 0.000 1.123 104 R HN 0.460 nan 8.270 nan 0.000 0.455 105 Y N 0.171 120.502 120.300 0.052 0.000 2.361 105 Y HA 0.273 4.823 4.550 -0.000 0.000 0.337 105 Y C 0.055 175.913 175.900 -0.071 0.000 0.965 105 Y CA -0.667 57.423 58.100 -0.017 0.000 1.091 105 Y CB 2.551 41.013 38.460 0.003 0.000 1.182 105 Y HN 0.412 nan 8.280 nan 0.000 0.450 106 T N 5.340 119.913 114.554 0.032 0.000 2.770 106 T HA 0.508 4.857 4.350 -0.001 0.000 0.283 106 T C -0.453 174.216 174.700 -0.052 0.000 0.988 106 T CA -0.510 61.577 62.100 -0.022 0.000 0.957 106 T CB 0.359 69.207 68.868 -0.033 0.000 0.930 106 T HN 0.301 nan 8.240 nan 0.000 0.443 107 I N 3.373 123.896 120.570 -0.078 0.000 2.330 107 I HA 0.554 4.723 4.170 -0.001 0.000 0.289 107 I C 0.332 176.404 176.117 -0.074 0.000 1.001 107 I CA -0.807 60.435 61.300 -0.096 0.000 1.193 107 I CB 0.903 38.835 38.000 -0.114 0.000 1.345 107 I HN 0.633 nan 8.210 nan 0.000 0.461 108 A N 5.638 128.425 122.820 -0.054 0.000 2.337 108 A HA 0.908 5.227 4.320 -0.001 0.000 0.329 108 A C -0.373 177.196 177.584 -0.025 0.000 1.146 108 A CA -0.505 51.506 52.037 -0.044 0.000 0.800 108 A CB 1.462 20.444 19.000 -0.030 0.000 1.220 108 A HN 0.800 nan 8.150 nan 0.000 0.472 109 A N 1.514 124.314 122.820 -0.033 0.000 2.371 109 A HA 0.674 4.994 4.320 -0.001 0.000 0.311 109 A C -1.257 176.332 177.584 0.008 0.000 1.068 109 A CA -0.433 51.600 52.037 -0.006 0.000 0.744 109 A CB 1.128 20.093 19.000 -0.059 0.000 1.239 109 A HN 1.497 nan 8.150 nan 0.000 0.435 110 L N 3.215 124.480 121.223 0.070 0.000 2.305 110 L HA 0.674 5.013 4.340 -0.001 0.000 0.284 110 L C -1.224 175.749 176.870 0.171 0.000 1.013 110 L CA -0.251 54.644 54.840 0.090 0.000 0.819 110 L CB 0.921 43.033 42.059 0.088 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.417 111 L N 4.519 125.861 121.223 0.200 0.000 2.322 111 L HA 0.683 5.022 4.340 -0.001 0.000 0.281 111 L C -0.105 177.102 176.870 0.562 0.000 1.014 111 L CA -0.351 54.717 54.840 0.380 0.000 0.815 111 L CB 1.736 43.977 42.059 0.302 0.000 1.247 111 L HN 0.637 nan 8.230 nan 0.000 0.421 112 S N 2.048 118.040 115.700 0.486 0.000 2.632 112 S HA 0.458 4.928 4.470 -0.001 0.000 0.289 112 S C -2.054 172.481 174.600 -0.108 0.000 1.115 112 S CA -0.983 57.356 58.200 0.233 0.000 0.889 112 S CB 2.404 65.685 63.200 0.134 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA -0.062 nan 4.420 nan 0.000 0.216 113 P C 0.110 177.276 177.300 -0.223 0.000 1.150 113 P CA 1.409 64.046 63.100 -0.773 0.000 0.837 113 P CB 0.054 31.434 31.700 -0.533 0.000 0.786 114 Y N -1.933 118.305 120.300 -0.103 0.000 2.584 114 Y HA 0.444 4.994 4.550 -0.001 0.000 0.254 114 Y C 0.686 176.651 175.900 0.107 0.000 1.177 114 Y CA -0.075 58.007 58.100 -0.030 0.000 1.216 114 Y CB 0.529 38.892 38.460 -0.162 0.000 1.172 114 Y HN -0.166 nan 8.280 nan 0.000 0.529 115 S N 0.075 115.955 115.700 0.300 0.000 2.537 115 S HA 0.643 5.112 4.470 -0.001 0.000 0.271 115 S C -1.736 173.008 174.600 0.240 0.000 1.148 115 S CA -0.516 57.812 58.200 0.213 0.000 0.868 115 S CB 0.760 64.021 63.200 0.101 0.000 1.115 115 S HN 0.185 nan 8.310 nan 0.000 0.461 116 Y N 0.305 120.641 120.300 0.059 0.000 2.597 116 Y HA 0.835 5.384 4.550 -0.001 0.000 0.340 116 Y C -0.636 175.273 175.900 0.015 0.000 1.097 116 Y CA -0.901 57.223 58.100 0.039 0.000 1.037 116 Y CB 1.076 39.538 38.460 0.003 0.000 1.305 116 Y HN 0.645 nan 8.280 nan 0.000 0.463 117 S N 0.877 116.711 115.700 0.223 0.000 2.536 117 S HA 0.796 5.265 4.470 -0.001 0.000 0.298 117 S C -0.980 173.733 174.600 0.188 0.000 1.083 117 S CA -0.505 57.773 58.200 0.130 0.000 0.995 117 S CB 1.921 65.162 63.200 0.067 0.000 1.058 117 S HN 1.074 nan 8.310 nan 0.000 0.488 118 T N 1.048 115.690 114.554 0.146 0.000 2.893 118 T HA 0.680 5.029 4.350 -0.001 0.000 0.293 118 T C -1.061 173.669 174.700 0.050 0.000 1.027 118 T CA -0.260 61.901 62.100 0.101 0.000 0.988 118 T CB 1.852 70.792 68.868 0.121 0.000 1.043 118 T HN 0.854 nan 8.240 nan 0.000 0.461 119 T N 2.083 116.648 114.554 0.018 0.000 2.906 119 T HA 0.789 5.138 4.350 -0.001 0.000 0.295 119 T C -1.287 173.397 174.700 -0.027 0.000 1.061 119 T CA -0.384 61.717 62.100 0.001 0.000 1.000 119 T CB 1.253 70.123 68.868 0.004 0.000 1.103 119 T HN 0.932 nan 8.240 nan 0.000 0.486 120 A N 2.752 125.552 122.820 -0.033 0.000 2.342 120 A HA 0.795 5.115 4.320 -0.001 0.000 0.323 120 A C -1.048 176.516 177.584 -0.032 0.000 1.125 120 A CA -0.547 51.457 52.037 -0.055 0.000 0.785 120 A CB 1.407 20.355 19.000 -0.086 0.000 1.221 120 A HN 0.698 nan 8.150 nan 0.000 0.463 121 V N 2.753 122.645 119.914 -0.036 0.000 2.448 121 V HA 0.502 4.621 4.120 -0.001 0.000 0.295 121 V C -0.456 175.596 176.094 -0.070 0.000 1.025 121 V CA -0.464 61.811 62.300 -0.041 0.000 0.859 121 V CB 1.438 33.240 31.823 -0.035 0.000 0.988 121 V HN 0.662 nan 8.190 nan 0.000 0.431 122 V N 4.538 124.394 119.914 -0.097 0.000 2.495 122 V HA 0.831 4.951 4.120 -0.001 0.000 0.298 122 V C 0.221 176.210 176.094 -0.175 0.000 1.031 122 V CA -0.194 61.979 62.300 -0.211 0.000 0.871 122 V CB 2.091 33.794 31.823 -0.199 0.000 0.988 122 V HN 1.070 nan 8.190 nan 0.000 0.432 123 T N 0.000 114.429 114.554 -0.209 0.000 3.816 123 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 123 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 123 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658