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 1gko_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.026 174.990 0.060 0.000 1.270 10 C CA 0.000 59.050 59.018 0.054 0.000 1.963 10 C CB 0.000 27.790 27.740 0.083 0.000 2.134 11 P HA 0.107 nan 4.420 nan 0.000 0.231 11 P C -0.060 177.284 177.300 0.074 0.000 1.168 11 P CA 0.546 63.732 63.100 0.143 0.000 0.779 11 P CB 0.471 32.348 31.700 0.295 0.000 0.844 12 L N 0.003 121.155 121.223 -0.117 0.000 2.439 12 L HA 0.625 4.964 4.340 -0.000 0.000 0.270 12 L C -1.147 175.647 176.870 -0.127 0.000 0.972 12 L CA -0.742 53.991 54.840 -0.178 0.000 0.836 12 L CB 2.098 43.839 42.059 -0.529 0.000 1.255 12 L HN -0.239 nan 8.230 nan 0.000 0.404 13 M N 5.586 125.128 119.600 -0.097 0.000 2.393 13 M HA 0.617 5.097 4.480 -0.000 0.000 0.299 13 M C -1.973 174.235 176.300 -0.154 0.000 1.103 13 M CA -0.551 54.647 55.300 -0.170 0.000 0.910 13 M CB 2.133 34.619 32.600 -0.190 0.000 1.659 13 M HN 0.393 nan 8.290 nan 0.000 0.445 14 V N 4.581 124.386 119.914 -0.182 0.000 2.555 14 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 14 V C -0.598 175.403 176.094 -0.155 0.000 1.038 14 V CA -0.801 61.419 62.300 -0.133 0.000 0.887 14 V CB 2.188 33.953 31.823 -0.098 0.000 0.991 14 V HN 0.849 nan 8.190 nan 0.000 0.434 15 K N 3.200 123.530 120.400 -0.117 0.000 2.397 15 K HA 0.801 5.121 4.320 -0.000 0.000 0.253 15 K C -1.833 174.709 176.600 -0.097 0.000 0.932 15 K CA -0.470 55.751 56.287 -0.110 0.000 0.795 15 K CB 2.190 34.638 32.500 -0.087 0.000 1.159 15 K HN 0.474 nan 8.250 nan 0.000 0.424 16 V N 5.604 125.444 119.914 -0.123 0.000 2.540 16 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 16 V C -0.599 175.395 176.094 -0.166 0.000 1.035 16 V CA -0.848 61.359 62.300 -0.155 0.000 0.873 16 V CB 1.521 33.204 31.823 -0.234 0.000 0.992 16 V HN 0.692 nan 8.190 nan 0.000 0.428 17 L N 2.749 123.892 121.223 -0.133 0.000 2.333 17 L HA 0.666 5.006 4.340 -0.000 0.000 0.263 17 L C -0.836 175.981 176.870 -0.089 0.000 1.014 17 L CA -0.672 54.111 54.840 -0.096 0.000 0.820 17 L CB 2.299 44.341 42.059 -0.029 0.000 1.352 17 L HN 0.513 nan 8.230 nan 0.000 0.421 18 D N 0.796 121.179 120.400 -0.028 0.000 2.392 18 D HA 0.379 5.019 4.640 -0.000 0.000 0.228 18 D C 0.360 176.754 176.300 0.156 0.000 1.074 18 D CA -0.285 53.771 54.000 0.092 0.000 0.838 18 D CB 2.218 43.099 40.800 0.135 0.000 1.067 18 D HN 0.624 nan 8.370 nan 0.000 0.511 19 A N 3.328 126.269 122.820 0.202 0.000 2.167 19 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 19 A C 1.899 179.573 177.584 0.149 0.000 1.151 19 A CA 0.421 52.547 52.037 0.148 0.000 0.735 19 A CB 0.175 19.252 19.000 0.128 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.301 119.746 119.914 0.222 0.000 2.446 20 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 20 V C 2.367 178.552 176.094 0.151 0.000 1.039 20 V CA 1.803 64.212 62.300 0.182 0.000 1.045 20 V CB -0.523 31.446 31.823 0.243 0.000 0.681 20 V HN 0.558 nan 8.190 nan 0.000 0.459 21 R N -0.243 120.361 120.500 0.173 0.000 2.282 21 R HA 0.322 4.662 4.340 -0.000 0.000 0.195 21 R C 1.531 177.885 176.300 0.090 0.000 0.909 21 R CA 0.694 56.868 56.100 0.124 0.000 1.039 21 R CB 0.448 30.830 30.300 0.136 0.000 1.015 21 R HN 0.498 nan 8.270 nan 0.000 0.513 22 G N 2.053 110.908 108.800 0.091 0.000 2.160 22 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.244 22 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.244 22 G C 0.005 174.934 174.900 0.049 0.000 1.022 22 G CA 0.471 45.608 45.100 0.062 0.000 0.741 22 G HN 0.472 nan 8.290 nan 0.000 0.508 23 S N -1.486 114.247 115.700 0.055 0.000 2.709 23 S HA 0.904 5.374 4.470 -0.000 0.000 0.302 23 S C -3.046 171.562 174.600 0.013 0.000 1.127 23 S CA -1.715 56.507 58.200 0.037 0.000 0.905 23 S CB 2.968 66.196 63.200 0.048 0.000 1.151 23 S HN 0.049 nan 8.310 nan 0.000 0.510 24 P HA 0.402 nan 4.420 nan 0.000 0.271 24 P C -1.223 176.041 177.300 -0.060 0.000 1.218 24 P CA -0.257 62.820 63.100 -0.038 0.000 0.780 24 P CB 0.425 32.111 31.700 -0.024 0.000 0.901 25 A N 4.035 126.751 122.820 -0.174 0.000 2.260 25 A HA 0.445 4.765 4.320 -0.000 0.000 0.312 25 A C -0.099 177.369 177.584 -0.193 0.000 1.321 25 A CA -0.376 51.455 52.037 -0.344 0.000 0.928 25 A CB -0.544 17.923 19.000 -0.888 0.000 1.158 25 A HN 0.337 nan 8.150 nan 0.000 0.542 26 I N 1.923 122.490 120.570 -0.006 0.000 2.499 26 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 26 I C 1.020 177.156 176.117 0.031 0.000 0.992 26 I CA -0.400 60.904 61.300 0.006 0.000 1.297 26 I CB 0.433 38.451 38.000 0.031 0.000 1.410 26 I HN 0.878 nan 8.210 nan 0.000 0.507 27 N N 2.410 121.108 118.700 -0.004 0.000 2.747 27 N HA -0.154 4.585 4.740 -0.000 0.000 0.249 27 N C -0.933 174.577 175.510 0.001 0.000 1.107 27 N CA 0.348 53.398 53.050 0.001 0.000 0.707 27 N CB -0.815 37.683 38.487 0.018 0.000 1.054 27 N HN 0.358 nan 8.380 nan 0.000 0.555 28 V N 0.557 120.442 119.914 -0.048 0.000 2.461 28 V HA 0.639 4.759 4.120 -0.000 0.000 0.275 28 V C 1.074 177.128 176.094 -0.066 0.000 1.047 28 V CA -0.276 61.979 62.300 -0.075 0.000 0.955 28 V CB 1.077 32.771 31.823 -0.214 0.000 0.988 28 V HN 0.429 nan 8.190 nan 0.000 0.471 29 A N 5.509 128.311 122.820 -0.029 0.000 2.401 29 A HA 0.635 4.955 4.320 -0.000 0.000 0.259 29 A C -0.391 177.173 177.584 -0.033 0.000 1.103 29 A CA -0.210 51.806 52.037 -0.035 0.000 0.789 29 A CB 0.468 19.494 19.000 0.042 0.000 1.035 29 A HN 0.702 nan 8.150 nan 0.000 0.491 30 V N 3.797 123.637 119.914 -0.123 0.000 2.531 30 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 30 V C -0.988 174.970 176.094 -0.227 0.000 1.034 30 V CA -0.504 61.742 62.300 -0.089 0.000 0.865 30 V CB 1.642 33.410 31.823 -0.091 0.000 0.995 30 V HN 0.994 nan 8.190 nan 0.000 0.424 31 H N 2.028 121.078 119.070 -0.034 0.000 2.547 31 H HA 0.713 5.269 4.556 -0.000 0.000 0.342 31 H C -0.651 174.607 175.328 -0.116 0.000 1.048 31 H CA -0.494 55.477 56.048 -0.128 0.000 1.204 31 H CB 2.059 31.747 29.762 -0.125 0.000 1.493 31 H HN 0.451 nan 8.280 nan 0.000 0.511 32 V N 4.593 124.440 119.914 -0.111 0.000 2.483 32 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 32 V C -0.667 175.379 176.094 -0.081 0.000 1.035 32 V CA -0.628 61.706 62.300 0.057 0.000 0.896 32 V CB 0.664 32.614 31.823 0.212 0.000 0.986 32 V HN 0.526 nan 8.190 nan 0.000 0.447 33 F N 2.626 122.706 119.950 0.217 0.000 2.593 33 F HA 0.748 5.274 4.527 -0.000 0.000 0.320 33 F C 0.124 176.080 175.800 0.260 0.000 1.060 33 F CA -0.918 57.240 58.000 0.263 0.000 0.940 33 F CB 1.910 41.009 39.000 0.165 0.000 1.268 33 F HN 0.323 nan 8.300 nan 0.000 0.475 34 R N 1.687 122.426 120.500 0.398 0.000 2.561 34 R HA 0.408 4.748 4.340 -0.000 0.000 0.297 34 R C -1.134 175.179 176.300 0.023 0.000 0.969 34 R CA -0.933 55.113 56.100 -0.089 0.000 0.879 34 R CB 1.603 31.647 30.300 -0.426 0.000 1.178 34 R HN 0.712 nan 8.270 nan 0.000 0.445 35 K N 3.092 123.361 120.400 -0.217 0.000 2.383 35 K HA 0.244 4.563 4.320 -0.000 0.000 0.286 35 K C -0.465 175.934 176.600 -0.334 0.000 1.051 35 K CA 0.016 55.987 56.287 -0.527 0.000 0.974 35 K CB 0.950 32.934 32.500 -0.859 0.000 0.968 35 K HN 0.650 nan 8.250 nan 0.000 0.475 36 A N 3.688 126.355 122.820 -0.256 0.000 2.296 36 A HA 0.425 4.745 4.320 -0.000 0.000 0.264 36 A C 1.205 178.684 177.584 -0.175 0.000 1.097 36 A CA 0.330 52.270 52.037 -0.162 0.000 0.811 36 A CB 0.285 19.228 19.000 -0.094 0.000 1.072 36 A HN 0.962 nan 8.150 nan 0.000 0.495 37 A N 0.024 122.772 122.820 -0.120 0.000 2.024 37 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 37 A C 1.221 178.739 177.584 -0.110 0.000 1.164 37 A CA 2.051 54.023 52.037 -0.107 0.000 0.643 37 A CB -0.624 18.333 19.000 -0.073 0.000 0.806 37 A HN 0.859 nan 8.150 nan 0.000 0.451 38 D N -2.333 118.002 120.400 -0.109 0.000 2.325 38 D HA 0.182 4.822 4.640 -0.000 0.000 0.225 38 D C -0.301 175.916 176.300 -0.139 0.000 1.096 38 D CA 0.449 54.388 54.000 -0.102 0.000 0.844 38 D CB -0.261 40.495 40.800 -0.074 0.000 0.925 38 D HN 0.265 nan 8.370 nan 0.000 0.513 39 D N -0.754 119.525 120.400 -0.202 0.000 3.099 39 D HA -0.141 4.498 4.640 -0.000 0.000 0.213 39 D C -0.335 175.744 176.300 -0.369 0.000 1.121 39 D CA 1.451 55.277 54.000 -0.289 0.000 0.951 39 D CB -1.665 39.007 40.800 -0.213 0.000 1.102 39 D HN 0.568 nan 8.370 nan 0.000 0.423 40 T N -3.605 110.767 114.554 -0.303 0.000 2.944 40 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 40 T C -0.008 174.507 174.700 -0.308 0.000 1.010 40 T CA -0.751 61.197 62.100 -0.253 0.000 1.025 40 T CB 1.105 69.923 68.868 -0.083 0.000 1.079 40 T HN 0.186 nan 8.240 nan 0.000 0.516 41 W N 1.409 122.691 121.300 -0.029 0.000 2.367 41 W HA 0.439 5.099 4.660 -0.000 0.000 0.329 41 W C 0.428 177.047 176.519 0.168 0.000 1.066 41 W CA -0.645 56.708 57.345 0.014 0.000 1.435 41 W CB 0.460 29.828 29.460 -0.154 0.000 1.296 41 W HN 0.734 nan 8.180 nan 0.000 0.401 42 E N 5.167 125.591 120.200 0.374 0.000 2.257 42 E HA 0.190 4.540 4.350 -0.000 0.000 0.278 42 E C -2.190 174.655 176.600 0.409 0.000 1.049 42 E CA -2.086 54.502 56.400 0.314 0.000 0.876 42 E CB 0.678 30.491 29.700 0.188 0.000 1.035 42 E HN 0.010 nan 8.360 nan 0.000 0.419 43 P HA -0.054 nan 4.420 nan 0.000 0.262 43 P C -0.843 176.541 177.300 0.140 0.000 1.182 43 P CA 0.436 63.592 63.100 0.094 0.000 0.761 43 P CB 0.341 32.071 31.700 0.050 0.000 0.795 44 F N 3.913 123.812 119.950 -0.086 0.000 2.537 44 F HA 0.567 5.094 4.527 -0.000 0.000 0.277 44 F C 0.365 176.145 175.800 -0.033 0.000 1.013 44 F CA 0.700 58.715 58.000 0.025 0.000 1.332 44 F CB 0.332 39.435 39.000 0.172 0.000 1.108 44 F HN 0.368 nan 8.300 nan 0.000 0.679 45 A N -0.525 122.236 122.820 -0.097 0.000 2.586 45 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 45 A C -1.112 176.362 177.584 -0.184 0.000 1.062 45 A CA 0.052 51.969 52.037 -0.201 0.000 0.666 45 A CB 0.512 19.374 19.000 -0.231 0.000 1.281 45 A HN 0.544 nan 8.150 nan 0.000 0.421 46 S N -0.808 114.761 115.700 -0.219 0.000 2.615 46 S HA 0.984 5.454 4.470 -0.000 0.000 0.269 46 S C -0.222 174.224 174.600 -0.256 0.000 1.161 46 S CA 0.164 58.173 58.200 -0.319 0.000 0.817 46 S CB 1.123 64.004 63.200 -0.532 0.000 1.131 46 S HN 2.780 nan 8.310 nan 0.000 0.467 47 G N 0.362 108.994 108.800 -0.280 0.000 2.320 47 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 47 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 47 G C -2.394 172.409 174.900 -0.162 0.000 1.306 47 G CA -0.934 44.056 45.100 -0.183 0.000 0.836 47 G HN 0.743 nan 8.290 nan 0.000 0.517 48 K N 0.290 120.624 120.400 -0.109 0.000 2.318 48 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 48 K C 0.075 176.631 176.600 -0.074 0.000 0.942 48 K CA -0.690 55.545 56.287 -0.086 0.000 0.808 48 K CB 2.101 34.565 32.500 -0.061 0.000 1.189 48 K HN 0.801 nan 8.250 nan 0.000 0.428 49 T N -0.906 113.600 114.554 -0.079 0.000 2.926 49 T HA 0.096 4.445 4.350 -0.000 0.000 0.307 49 T C 0.773 175.446 174.700 -0.045 0.000 1.059 49 T CA -0.678 61.376 62.100 -0.076 0.000 1.122 49 T CB 0.854 69.660 68.868 -0.104 0.000 0.972 49 T HN 0.590 nan 8.240 nan 0.000 0.545 50 S N 1.527 117.212 115.700 -0.025 0.000 2.607 50 S HA 0.274 4.744 4.470 -0.000 0.000 0.272 50 S C 1.095 175.690 174.600 -0.007 0.000 1.166 50 S CA -0.884 57.313 58.200 -0.006 0.000 1.021 50 S CB 0.363 63.575 63.200 0.020 0.000 1.113 50 S HN 0.776 nan 8.310 nan 0.000 0.531 51 E N 0.672 120.872 120.200 0.001 0.000 2.265 51 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 51 E C 1.812 178.413 176.600 0.001 0.000 0.996 51 E CA 1.223 57.624 56.400 0.002 0.000 0.832 51 E CB -0.235 29.468 29.700 0.004 0.000 0.756 51 E HN 0.740 nan 8.360 nan 0.000 0.491 52 S N -0.882 114.822 115.700 0.006 0.000 2.593 52 S HA 0.162 4.632 4.470 -0.000 0.000 0.217 52 S C 1.576 176.170 174.600 -0.011 0.000 0.966 52 S CA 0.343 58.548 58.200 0.008 0.000 0.914 52 S CB 0.489 63.708 63.200 0.031 0.000 0.776 52 S HN 0.332 nan 8.310 nan 0.000 0.523 53 G N 0.553 109.335 108.800 -0.030 0.000 2.159 53 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.256 53 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.256 53 G C -0.267 174.585 174.900 -0.081 0.000 0.977 53 G CA 0.299 45.357 45.100 -0.069 0.000 0.652 53 G HN 0.626 nan 8.290 nan 0.000 0.531 54 E N -0.857 119.309 120.200 -0.057 0.000 2.212 54 E HA 0.689 5.039 4.350 -0.000 0.000 0.270 54 E C -0.829 175.691 176.600 -0.133 0.000 0.956 54 E CA -1.079 55.248 56.400 -0.120 0.000 0.825 54 E CB 2.189 31.832 29.700 -0.095 0.000 1.167 54 E HN 0.240 nan 8.360 nan 0.000 0.400 55 L N 2.405 123.477 121.223 -0.252 0.000 2.372 55 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 55 L C -1.503 175.193 176.870 -0.289 0.000 0.989 55 L CA -0.252 54.479 54.840 -0.182 0.000 0.841 55 L CB 0.610 42.584 42.059 -0.142 0.000 1.225 55 L HN 0.539 nan 8.230 nan 0.000 0.414 56 H N 2.631 121.667 119.070 -0.056 0.000 2.630 56 H HA 0.713 5.269 4.556 -0.000 0.000 0.343 56 H C 0.985 176.276 175.328 -0.062 0.000 1.232 56 H CA 0.100 56.116 56.048 -0.054 0.000 1.294 56 H CB 1.599 31.336 29.762 -0.042 0.000 1.746 56 H HN 0.791 nan 8.280 nan 0.000 0.593 57 G N 0.180 109.027 108.800 0.079 0.000 2.166 57 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 57 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 57 G C 1.001 175.872 174.900 -0.048 0.000 0.986 57 G CA 0.717 45.821 45.100 0.007 0.000 0.683 57 G HN 0.529 nan 8.290 nan 0.000 0.527 58 L N -1.061 120.118 121.223 -0.074 0.000 2.079 58 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 58 L C 1.805 178.595 176.870 -0.135 0.000 1.081 58 L CA 2.069 56.844 54.840 -0.108 0.000 0.752 58 L CB -0.163 41.830 42.059 -0.109 0.000 0.896 58 L HN 0.500 nan 8.230 nan 0.000 0.433 59 T N -2.467 112.017 114.554 -0.117 0.000 2.681 59 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 59 T C -0.774 173.907 174.700 -0.032 0.000 1.157 59 T CA -0.120 61.918 62.100 -0.103 0.000 1.025 59 T CB 1.730 70.580 68.868 -0.031 0.000 1.441 59 T HN 0.182 nan 8.240 nan 0.000 0.504 60 T N -1.137 113.439 114.554 0.037 0.000 2.907 60 T HA 0.551 4.900 4.350 -0.000 0.000 0.290 60 T C 0.797 175.597 174.700 0.166 0.000 1.066 60 T CA -0.641 61.504 62.100 0.074 0.000 1.012 60 T CB 1.574 70.472 68.868 0.050 0.000 1.184 60 T HN 0.616 nan 8.240 nan 0.000 0.522 61 E N 0.210 120.500 120.200 0.150 0.000 2.118 61 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 61 E C 1.703 178.411 176.600 0.180 0.000 0.992 61 E CA 1.408 57.919 56.400 0.184 0.000 0.804 61 E CB -0.040 29.736 29.700 0.127 0.000 0.741 61 E HN 0.700 nan 8.360 nan 0.000 0.458 62 E N 0.632 120.915 120.200 0.138 0.000 2.106 62 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 62 E C 1.840 178.538 176.600 0.163 0.000 0.984 62 E CA 1.075 57.548 56.400 0.122 0.000 0.806 62 E CB 0.015 29.765 29.700 0.083 0.000 0.750 62 E HN 0.292 nan 8.360 nan 0.000 0.458 63 E N -0.467 119.855 120.200 0.205 0.000 2.250 63 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 63 E C -0.005 176.917 176.600 0.537 0.000 0.986 63 E CA -0.056 56.514 56.400 0.284 0.000 0.849 63 E CB 0.069 29.861 29.700 0.153 0.000 0.797 63 E HN 0.135 nan 8.360 nan 0.000 0.482 64 F N 3.750 123.881 119.950 0.302 0.000 2.652 64 F HA 0.150 4.677 4.527 -0.000 0.000 0.352 64 F C 0.081 175.981 175.800 0.168 0.000 1.259 64 F CA -1.201 56.953 58.000 0.257 0.000 1.249 64 F CB -0.439 38.648 39.000 0.144 0.000 1.628 64 F HN -0.155 nan 8.300 nan 0.000 0.654 65 V N 1.246 121.239 119.914 0.132 0.000 3.403 65 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 65 V C 0.540 176.566 176.094 -0.113 0.000 1.060 65 V CA -1.126 61.175 62.300 0.002 0.000 1.053 65 V CB 0.642 32.506 31.823 0.068 0.000 1.198 65 V HN 0.514 nan 8.190 nan 0.000 0.447 66 E N 0.017 120.168 120.200 -0.082 0.000 2.418 66 E HA 0.476 4.826 4.350 -0.000 0.000 0.261 66 E C 0.113 176.664 176.600 -0.081 0.000 1.070 66 E CA 0.722 57.073 56.400 -0.081 0.000 0.931 66 E CB 0.397 30.067 29.700 -0.050 0.000 0.954 66 E HN 1.367 nan 8.360 nan 0.000 0.439 67 G N 2.014 110.758 108.800 -0.094 0.000 2.356 67 G HA2 0.201 4.160 3.960 -0.000 0.000 0.300 67 G HA3 0.201 4.160 3.960 -0.000 0.000 0.300 67 G C -1.697 173.026 174.900 -0.296 0.000 1.331 67 G CA -0.830 44.114 45.100 -0.260 0.000 0.905 67 G HN 0.433 nan 8.290 nan 0.000 0.587 68 I N 0.963 121.291 120.570 -0.403 0.000 2.321 68 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 68 I C -0.691 175.194 176.117 -0.387 0.000 0.998 68 I CA -0.589 60.549 61.300 -0.269 0.000 1.227 68 I CB 0.886 38.800 38.000 -0.142 0.000 1.368 68 I HN 0.408 nan 8.210 nan 0.000 0.466 69 Y N 4.794 124.864 120.300 -0.382 0.000 2.446 69 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 69 Y C 0.214 175.955 175.900 -0.265 0.000 1.055 69 Y CA -0.857 57.031 58.100 -0.353 0.000 1.101 69 Y CB 1.674 39.720 38.460 -0.690 0.000 1.221 69 Y HN 0.378 nan 8.280 nan 0.000 0.460 70 K N 1.760 122.185 120.400 0.042 0.000 2.376 70 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 70 K C -2.017 174.664 176.600 0.135 0.000 0.939 70 K CA -0.595 55.629 56.287 -0.106 0.000 0.809 70 K CB 1.246 33.276 32.500 -0.783 0.000 1.121 70 K HN 0.529 nan 8.250 nan 0.000 0.425 71 V N 4.651 124.676 119.914 0.184 0.000 2.328 71 V HA 0.203 4.323 4.120 -0.000 0.000 0.278 71 V C -0.397 175.782 176.094 0.141 0.000 1.021 71 V CA -0.628 61.791 62.300 0.198 0.000 0.838 71 V CB 1.072 33.025 31.823 0.218 0.000 0.999 71 V HN 0.830 nan 8.190 nan 0.000 0.447 72 E N 6.272 126.578 120.200 0.177 0.000 2.109 72 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 72 E C -1.122 175.551 176.600 0.121 0.000 0.954 72 E CA -0.605 55.879 56.400 0.140 0.000 0.779 72 E CB 1.150 30.941 29.700 0.152 0.000 1.093 72 E HN 0.667 nan 8.360 nan 0.000 0.401 73 I N 3.976 124.587 120.570 0.068 0.000 2.312 73 I HA 0.088 4.257 4.170 -0.000 0.000 0.290 73 I C 0.067 176.217 176.117 0.055 0.000 1.008 73 I CA -0.720 60.596 61.300 0.026 0.000 1.226 73 I CB 1.224 39.192 38.000 -0.054 0.000 1.371 73 I HN 0.528 nan 8.210 nan 0.000 0.468 74 D N 4.901 125.336 120.400 0.058 0.000 2.671 74 D HA -0.028 4.611 4.640 -0.000 0.000 0.228 74 D C 1.582 177.923 176.300 0.069 0.000 1.102 74 D CA 0.031 54.075 54.000 0.073 0.000 1.044 74 D CB 0.422 41.267 40.800 0.075 0.000 1.113 74 D HN 0.686 nan 8.370 nan 0.000 0.480 75 T N -0.625 113.983 114.554 0.090 0.000 2.788 75 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 75 T C 1.844 176.667 174.700 0.206 0.000 1.044 75 T CA 0.921 63.078 62.100 0.094 0.000 1.139 75 T CB -0.092 68.894 68.868 0.196 0.000 0.867 75 T HN 0.263 nan 8.240 nan 0.000 0.454 76 K N 0.993 121.538 120.400 0.242 0.000 2.020 76 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 76 K C 2.628 179.338 176.600 0.184 0.000 1.050 76 K CA 1.745 58.185 56.287 0.254 0.000 0.929 76 K CB -0.441 32.166 32.500 0.178 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.443 77 S N -0.180 115.591 115.700 0.118 0.000 2.419 77 S HA -0.175 4.295 4.470 -0.000 0.000 0.233 77 S C 1.511 176.137 174.600 0.044 0.000 1.016 77 S CA 1.252 59.497 58.200 0.074 0.000 0.974 77 S CB -0.384 62.852 63.200 0.059 0.000 0.786 77 S HN 0.441 nan 8.310 nan 0.000 0.492 78 Y N 0.567 120.805 120.300 -0.104 0.000 2.133 78 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 78 Y C 1.909 177.681 175.900 -0.214 0.000 1.134 78 Y CA 1.450 59.404 58.100 -0.242 0.000 1.133 78 Y CB -0.430 37.761 38.460 -0.448 0.000 0.987 78 Y HN 0.258 nan 8.280 nan 0.000 0.502 79 W N 0.712 121.942 121.300 -0.116 0.000 2.358 79 W HA -0.152 4.509 4.660 0.000 0.000 0.303 79 W C 2.372 178.798 176.519 -0.156 0.000 1.208 79 W CA 1.031 58.269 57.345 -0.178 0.000 1.274 79 W CB -0.274 29.178 29.460 -0.013 0.000 1.138 79 W HN -0.079 nan 8.180 nan 0.000 0.515 80 K N 0.633 121.112 120.400 0.133 0.000 2.044 80 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 80 K C 2.130 178.730 176.600 -0.000 0.000 1.049 80 K CA 1.930 58.256 56.287 0.064 0.000 0.927 80 K CB -0.979 31.553 32.500 0.054 0.000 0.713 80 K HN 0.086 nan 8.250 nan 0.000 0.443 81 A N 0.026 122.810 122.820 -0.059 0.000 2.070 81 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 81 A C 1.677 179.201 177.584 -0.098 0.000 1.159 81 A CA 1.159 53.147 52.037 -0.082 0.000 0.656 81 A CB -0.456 18.477 19.000 -0.112 0.000 0.800 81 A HN 0.256 nan 8.150 nan 0.000 0.453 82 L N -1.270 119.880 121.223 -0.121 0.000 2.628 82 L HA 0.234 4.574 4.340 -0.000 0.000 0.229 82 L C 1.475 178.349 176.870 0.006 0.000 1.137 82 L CA 0.421 55.216 54.840 -0.075 0.000 0.909 82 L CB -0.180 41.816 42.059 -0.106 0.000 1.137 82 L HN 0.546 nan 8.230 nan 0.000 0.470 83 G N 1.201 110.008 108.800 0.012 0.000 2.147 83 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 83 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 83 G C -0.009 174.913 174.900 0.036 0.000 1.005 83 G CA -0.052 45.061 45.100 0.021 0.000 0.713 83 G HN 0.325 nan 8.290 nan 0.000 0.515 84 I N 0.607 121.217 120.570 0.067 0.000 2.465 84 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 84 I C 0.245 176.393 176.117 0.051 0.000 1.014 84 I CA -0.765 60.565 61.300 0.050 0.000 1.093 84 I CB 2.223 40.260 38.000 0.061 0.000 1.267 84 I HN 0.079 nan 8.210 nan 0.000 0.431 85 S N 8.009 123.704 115.700 -0.009 0.000 2.466 85 S HA 0.439 4.908 4.470 -0.000 0.000 0.313 85 S C -1.979 172.562 174.600 -0.098 0.000 1.078 85 S CA -1.336 56.855 58.200 -0.015 0.000 1.115 85 S CB 0.129 63.321 63.200 -0.014 0.000 1.006 85 S HN 0.396 nan 8.310 nan 0.000 0.487 86 P HA 0.115 nan 4.420 nan 0.000 0.274 86 P C 0.730 177.896 177.300 -0.222 0.000 1.237 86 P CA -0.605 62.331 63.100 -0.273 0.000 0.793 86 P CB 0.823 32.394 31.700 -0.214 0.000 0.977 87 M N 0.987 120.355 119.600 -0.387 0.000 2.357 87 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 87 M C 0.726 176.989 176.300 -0.061 0.000 1.095 87 M CA 0.809 55.944 55.300 -0.274 0.000 1.156 87 M CB -0.302 31.999 32.600 -0.498 0.000 1.365 87 M HN 0.405 nan 8.290 nan 0.000 0.447 88 H N 1.771 120.735 119.070 -0.177 0.000 2.886 88 H HA -0.006 4.550 4.556 -0.001 0.000 0.329 88 H C 0.464 175.792 175.328 0.000 0.000 1.044 88 H CA -0.220 55.800 56.048 -0.047 0.000 1.456 88 H CB 1.114 30.898 29.762 0.038 0.000 1.464 88 H HN 0.290 nan 8.280 nan 0.000 0.573 89 E N 2.470 122.678 120.200 0.014 0.000 2.086 89 E HA -0.035 4.314 4.350 -0.000 0.000 0.190 89 E C 0.478 177.176 176.600 0.164 0.000 0.975 89 E CA 1.086 57.527 56.400 0.070 0.000 0.813 89 E CB 0.418 30.139 29.700 0.035 0.000 0.768 89 E HN 0.753 nan 8.360 nan 0.000 0.457 90 H N -2.943 116.132 119.070 0.009 0.000 2.961 90 H HA 0.519 5.075 4.556 -0.000 0.000 0.278 90 H C -1.528 173.723 175.328 -0.129 0.000 1.338 90 H CA -0.509 55.524 56.048 -0.026 0.000 1.373 90 H CB 0.358 30.102 29.762 -0.030 0.000 1.915 90 H HN -0.016 nan 8.280 nan 0.000 0.500 91 A N 1.566 124.294 122.820 -0.154 0.000 2.306 91 A HA 0.511 4.831 4.320 -0.000 0.000 0.314 91 A C -0.288 177.237 177.584 -0.097 0.000 1.164 91 A CA -0.636 51.132 52.037 -0.448 0.000 0.822 91 A CB 0.844 19.288 19.000 -0.927 0.000 1.130 91 A HN 0.630 nan 8.150 nan 0.000 0.496 92 E N 1.167 121.335 120.200 -0.055 0.000 2.216 92 E HA 0.463 4.812 4.350 -0.000 0.000 0.260 92 E C -1.566 175.104 176.600 0.118 0.000 0.880 92 E CA -0.509 55.919 56.400 0.046 0.000 0.765 92 E CB 2.133 31.846 29.700 0.023 0.000 1.174 92 E HN 0.365 nan 8.360 nan 0.000 0.417 93 V N 4.003 124.004 119.914 0.144 0.000 2.334 93 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 93 V C -0.284 175.986 176.094 0.292 0.000 1.016 93 V CA -0.735 61.705 62.300 0.233 0.000 0.832 93 V CB 1.538 33.496 31.823 0.224 0.000 0.999 93 V HN 0.393 nan 8.190 nan 0.000 0.439 94 V N 6.914 126.994 119.914 0.276 0.000 2.409 94 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 94 V C -0.473 175.838 176.094 0.363 0.000 1.020 94 V CA -0.473 61.977 62.300 0.250 0.000 0.848 94 V CB 1.219 33.141 31.823 0.165 0.000 0.990 94 V HN 0.805 nan 8.190 nan 0.000 0.430 95 F N 1.329 121.365 119.950 0.144 0.000 2.662 95 F HA 0.789 5.315 4.527 -0.000 0.000 0.312 95 F C -0.376 175.502 175.800 0.129 0.000 1.113 95 F CA -1.008 57.065 58.000 0.121 0.000 0.951 95 F CB 1.461 40.517 39.000 0.093 0.000 1.344 95 F HN 0.211 nan 8.300 nan 0.000 0.462 96 T N 1.866 116.539 114.554 0.198 0.000 2.799 96 T HA 0.751 5.101 4.350 -0.000 0.000 0.286 96 T C -0.400 174.402 174.700 0.171 0.000 0.973 96 T CA -0.158 61.991 62.100 0.082 0.000 1.035 96 T CB 1.043 69.963 68.868 0.088 0.000 0.932 96 T HN 0.931 nan 8.240 nan 0.000 0.469 97 A N 3.387 126.231 122.820 0.041 0.000 2.374 97 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 97 A C 0.506 178.078 177.584 -0.019 0.000 1.094 97 A CA -0.869 51.149 52.037 -0.032 0.000 0.765 97 A CB 0.519 19.247 19.000 -0.453 0.000 1.268 97 A HN 0.850 nan 8.150 nan 0.000 0.438 98 N N 0.970 119.763 118.700 0.154 0.000 2.714 98 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 98 N C 0.255 175.787 175.510 0.037 0.000 1.117 98 N CA 1.298 54.389 53.050 0.068 0.000 0.719 98 N CB -0.848 37.577 38.487 -0.105 0.000 1.081 98 N HN 0.927 nan 8.380 nan 0.000 0.557 99 D N -1.011 119.427 120.400 0.063 0.000 2.363 99 D HA -0.005 4.634 4.640 -0.000 0.000 0.226 99 D C 0.150 176.471 176.300 0.035 0.000 1.020 99 D CA 0.441 54.463 54.000 0.036 0.000 0.892 99 D CB -0.022 40.802 40.800 0.040 0.000 0.900 99 D HN 0.172 nan 8.370 nan 0.000 0.531 100 S N -0.272 115.455 115.700 0.045 0.000 2.835 100 S HA 0.561 5.031 4.470 -0.000 0.000 0.248 100 S C 0.347 174.965 174.600 0.030 0.000 1.070 100 S CA -0.252 57.968 58.200 0.033 0.000 1.090 100 S CB 1.092 64.313 63.200 0.036 0.000 0.978 100 S HN 0.710 nan 8.310 nan 0.000 0.510 101 G N 2.364 111.182 108.800 0.029 0.000 2.629 101 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.686 101 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.686 101 G C -3.501 171.423 174.900 0.039 0.000 1.232 101 G CA -1.368 43.748 45.100 0.027 0.000 0.803 101 G HN 0.105 nan 8.290 nan 0.000 0.638 102 P HA 0.325 nan 4.420 nan 0.000 0.264 102 P C -0.057 177.286 177.300 0.072 0.000 1.183 102 P CA 0.228 63.370 63.100 0.070 0.000 0.763 102 P CB 0.457 32.202 31.700 0.075 0.000 0.807 103 R N 2.360 122.930 120.500 0.116 0.000 2.774 103 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 103 R C -0.237 176.065 176.300 0.003 0.000 1.000 103 R CA -0.906 55.170 56.100 -0.039 0.000 0.906 103 R CB 1.829 31.973 30.300 -0.259 0.000 1.227 103 R HN 0.457 nan 8.270 nan 0.000 0.468 104 R N 1.441 121.872 120.500 -0.116 0.000 2.312 104 R HA 0.425 4.765 4.340 -0.000 0.000 0.311 104 R C -0.761 175.430 176.300 -0.182 0.000 1.004 104 R CA -0.486 55.612 56.100 -0.002 0.000 0.902 104 R CB 0.897 31.202 30.300 0.009 0.000 1.073 104 R HN 0.442 nan 8.270 nan 0.000 0.457 105 Y N 0.215 120.557 120.300 0.070 0.000 2.364 105 Y HA 0.284 4.834 4.550 -0.000 0.000 0.340 105 Y C 0.281 176.141 175.900 -0.067 0.000 0.975 105 Y CA -0.636 57.463 58.100 -0.001 0.000 1.089 105 Y CB 2.494 40.966 38.460 0.020 0.000 1.192 105 Y HN 0.399 nan 8.280 nan 0.000 0.454 106 T N 5.293 119.873 114.554 0.044 0.000 2.833 106 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 106 T C -0.628 174.043 174.700 -0.047 0.000 1.015 106 T CA -0.486 61.602 62.100 -0.019 0.000 0.963 106 T CB 0.192 69.042 68.868 -0.030 0.000 0.955 106 T HN 0.264 nan 8.240 nan 0.000 0.449 107 I N 3.619 124.143 120.570 -0.077 0.000 2.307 107 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 107 I C 0.496 176.577 176.117 -0.060 0.000 1.021 107 I CA -0.872 60.370 61.300 -0.097 0.000 1.224 107 I CB 0.409 38.331 38.000 -0.130 0.000 1.376 107 I HN 0.617 nan 8.210 nan 0.000 0.470 108 A N 5.619 128.417 122.820 -0.037 0.000 2.325 108 A HA 0.925 5.244 4.320 -0.000 0.000 0.333 108 A C -0.303 177.292 177.584 0.019 0.000 1.155 108 A CA -0.515 51.510 52.037 -0.021 0.000 0.814 108 A CB 1.401 20.390 19.000 -0.018 0.000 1.206 108 A HN 0.785 nan 8.150 nan 0.000 0.482 109 A N 2.388 125.221 122.820 0.022 0.000 2.359 109 A HA 0.681 5.001 4.320 -0.000 0.000 0.303 109 A C -0.602 177.021 177.584 0.064 0.000 1.066 109 A CA -0.317 51.773 52.037 0.088 0.000 0.730 109 A CB 1.033 20.069 19.000 0.060 0.000 1.211 109 A HN 1.000 nan 8.150 nan 0.000 0.439 110 M N 4.149 123.821 119.600 0.121 0.000 2.205 110 M HA 0.603 5.083 4.480 -0.000 0.000 0.344 110 M C -1.839 174.564 176.300 0.171 0.000 1.085 110 M CA -0.569 54.791 55.300 0.099 0.000 1.001 110 M CB 0.664 33.313 32.600 0.082 0.000 1.626 110 M HN 0.668 nan 8.290 nan 0.000 0.442 111 L N 3.526 124.852 121.223 0.172 0.000 2.342 111 L HA 0.770 5.109 4.340 -0.000 0.000 0.271 111 L C -0.206 176.952 176.870 0.480 0.000 1.008 111 L CA -0.650 54.382 54.840 0.319 0.000 0.818 111 L CB 1.987 44.225 42.059 0.299 0.000 1.296 111 L HN 0.808 nan 8.230 nan 0.000 0.427 112 S N 0.198 116.136 115.700 0.396 0.000 2.607 112 S HA 0.551 5.021 4.470 -0.000 0.000 0.273 112 S C -2.592 171.859 174.600 -0.249 0.000 1.148 112 S CA -1.199 57.075 58.200 0.124 0.000 0.833 112 S CB 2.221 65.443 63.200 0.036 0.000 1.130 112 S HN 0.333 nan 8.310 nan 0.000 0.470 113 P HA 0.073 nan 4.420 nan 0.000 0.225 113 P C -0.191 176.796 177.300 -0.522 0.000 1.148 113 P CA 1.116 63.733 63.100 -0.805 0.000 0.779 113 P CB -0.169 31.070 31.700 -0.768 0.000 0.780 114 Y N -2.486 117.602 120.300 -0.354 0.000 2.588 114 Y HA 0.414 4.964 4.550 -0.000 0.000 0.247 114 Y C 0.871 176.515 175.900 -0.427 0.000 1.157 114 Y CA -0.103 57.845 58.100 -0.253 0.000 1.215 114 Y CB 0.763 39.152 38.460 -0.119 0.000 1.245 114 Y HN -0.183 nan 8.280 nan 0.000 0.534 115 S N -0.166 115.198 115.700 -0.560 0.000 2.611 115 S HA 0.644 5.114 4.470 -0.000 0.000 0.268 115 S C -2.193 172.354 174.600 -0.088 0.000 1.156 115 S CA -0.507 57.506 58.200 -0.311 0.000 0.817 115 S CB 1.123 64.302 63.200 -0.034 0.000 1.122 115 S HN 0.191 nan 8.310 nan 0.000 0.466 116 Y N -0.261 120.053 120.300 0.023 0.000 2.521 116 Y HA 0.763 5.312 4.550 -0.000 0.000 0.328 116 Y C -1.073 174.884 175.900 0.094 0.000 1.151 116 Y CA -0.565 57.590 58.100 0.092 0.000 1.054 116 Y CB 0.938 39.502 38.460 0.172 0.000 1.338 116 Y HN 0.648 nan 8.280 nan 0.000 0.453 117 S N 2.447 118.182 115.700 0.059 0.000 2.536 117 S HA 0.822 5.292 4.470 -0.000 0.000 0.298 117 S C -1.239 173.408 174.600 0.079 0.000 1.083 117 S CA -0.091 58.077 58.200 -0.054 0.000 0.995 117 S CB 1.907 65.104 63.200 -0.005 0.000 1.058 117 S HN 1.066 nan 8.310 nan 0.000 0.488 118 T N 1.588 116.162 114.554 0.033 0.000 2.909 118 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 118 T C -1.082 173.640 174.700 0.036 0.000 1.073 118 T CA -0.314 61.845 62.100 0.098 0.000 0.999 118 T CB 1.860 70.850 68.868 0.203 0.000 1.098 118 T HN 0.684 nan 8.240 nan 0.000 0.477 119 T N 1.402 115.969 114.554 0.023 0.000 2.906 119 T HA 0.800 5.150 4.350 -0.000 0.000 0.295 119 T C -1.666 173.020 174.700 -0.023 0.000 1.075 119 T CA -0.355 61.745 62.100 0.000 0.000 1.005 119 T CB 1.309 70.176 68.868 -0.001 0.000 1.136 119 T HN 0.976 nan 8.240 nan 0.000 0.498 120 A N 2.846 125.649 122.820 -0.029 0.000 2.385 120 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 120 A C -1.099 176.468 177.584 -0.029 0.000 1.094 120 A CA -0.522 51.486 52.037 -0.048 0.000 0.729 120 A CB 1.267 20.224 19.000 -0.072 0.000 1.194 120 A HN 0.713 nan 8.150 nan 0.000 0.442 121 V N 3.129 123.021 119.914 -0.036 0.000 2.394 121 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 121 V C -0.176 175.864 176.094 -0.091 0.000 1.031 121 V CA -0.446 61.826 62.300 -0.047 0.000 0.881 121 V CB 1.351 33.150 31.823 -0.039 0.000 0.982 121 V HN 0.634 nan 8.190 nan 0.000 0.451 122 V N 4.664 124.501 119.914 -0.129 0.000 2.495 122 V HA 0.771 4.891 4.120 -0.000 0.000 0.298 122 V C 0.280 176.259 176.094 -0.190 0.000 1.031 122 V CA -0.263 61.877 62.300 -0.267 0.000 0.871 122 V CB 1.860 33.501 31.823 -0.302 0.000 0.988 122 V HN 1.050 nan 8.190 nan 0.000 0.432 123 T N 0.000 114.433 114.554 -0.202 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 123 T CA 0.000 62.030 62.100 -0.116 0.000 1.349 123 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658