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 3dgd_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 0.000 174.999 174.990 0.015 0.000 1.270 10 C CA 0.000 59.034 59.018 0.027 0.000 1.963 10 C CB 0.000 27.756 27.740 0.027 0.000 2.134 11 P HA -0.011 nan 4.420 nan 0.000 0.218 11 P C -0.116 177.159 177.300 -0.041 0.000 1.149 11 P CA 0.888 64.021 63.100 0.056 0.000 0.817 11 P CB 0.279 32.015 31.700 0.059 0.000 0.785 12 L N -1.334 119.765 121.223 -0.207 0.000 2.470 12 L HA 0.589 4.933 4.340 0.006 0.000 0.268 12 L C -1.216 175.551 176.870 -0.171 0.000 0.964 12 L CA -0.744 53.952 54.840 -0.240 0.000 0.839 12 L CB 1.835 43.585 42.059 -0.516 0.000 1.276 12 L HN -0.238 nan 8.230 nan 0.000 0.403 13 M N 5.294 124.802 119.600 -0.153 0.000 2.464 13 M HA 0.653 5.136 4.480 0.006 0.000 0.308 13 M C -1.917 174.264 176.300 -0.199 0.000 1.127 13 M CA -0.614 54.553 55.300 -0.221 0.000 0.913 13 M CB 2.180 34.610 32.600 -0.284 0.000 1.689 13 M HN 0.406 nan 8.290 nan 0.000 0.445 14 V N 4.349 124.138 119.914 -0.207 0.000 2.540 14 V HA 0.543 4.667 4.120 0.006 0.000 0.302 14 V C -0.597 175.402 176.094 -0.158 0.000 1.035 14 V CA -0.819 61.392 62.300 -0.149 0.000 0.873 14 V CB 2.044 33.800 31.823 -0.111 0.000 0.992 14 V HN 0.844 nan 8.190 nan 0.000 0.428 15 K N 3.383 123.712 120.400 -0.119 0.000 2.345 15 K HA 0.806 5.130 4.320 0.006 0.000 0.255 15 K C -1.777 174.779 176.600 -0.074 0.000 0.934 15 K CA -0.494 55.735 56.287 -0.097 0.000 0.801 15 K CB 2.131 34.582 32.500 -0.081 0.000 1.137 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.755 125.623 119.914 -0.077 0.000 2.483 16 V HA 0.445 4.569 4.120 0.006 0.000 0.297 16 V C -0.556 175.500 176.094 -0.063 0.000 1.027 16 V CA -0.869 61.380 62.300 -0.087 0.000 0.855 16 V CB 1.401 33.131 31.823 -0.154 0.000 0.995 16 V HN 0.706 nan 8.190 nan 0.000 0.424 17 L N 3.064 124.274 121.223 -0.023 0.000 2.330 17 L HA 0.643 4.987 4.340 0.006 0.000 0.271 17 L C -0.581 176.325 176.870 0.060 0.000 1.013 17 L CA -0.624 54.228 54.840 0.019 0.000 0.816 17 L CB 2.161 44.246 42.059 0.044 0.000 1.287 17 L HN 0.560 nan 8.230 nan 0.000 0.435 18 D N 1.252 121.724 120.400 0.119 0.000 2.412 18 D HA 0.331 4.975 4.640 0.006 0.000 0.224 18 D C 0.496 176.952 176.300 0.259 0.000 1.093 18 D CA -0.329 53.828 54.000 0.262 0.000 0.850 18 D CB 2.046 43.033 40.800 0.313 0.000 1.046 18 D HN 0.587 nan 8.370 nan 0.000 0.507 19 A N 3.282 126.270 122.820 0.280 0.000 2.167 19 A HA 0.004 4.328 4.320 0.006 0.000 0.214 19 A C 1.915 179.602 177.584 0.172 0.000 1.151 19 A CA 0.564 52.713 52.037 0.187 0.000 0.735 19 A CB 0.082 19.177 19.000 0.158 0.000 0.802 19 A HN 0.486 nan 8.150 nan 0.000 0.467 20 V N -0.524 119.541 119.914 0.252 0.000 2.446 20 V HA -0.097 4.027 4.120 0.006 0.000 0.244 20 V C 2.342 178.534 176.094 0.163 0.000 1.039 20 V CA 1.824 64.230 62.300 0.177 0.000 1.045 20 V CB -0.563 31.383 31.823 0.204 0.000 0.681 20 V HN 0.523 nan 8.190 nan 0.000 0.459 21 R N -0.084 120.536 120.500 0.200 0.000 2.290 21 R HA 0.324 4.668 4.340 0.006 0.000 0.197 21 R C 1.296 177.658 176.300 0.104 0.000 0.913 21 R CA 0.628 56.807 56.100 0.133 0.000 1.040 21 R CB 0.511 30.886 30.300 0.125 0.000 0.992 21 R HN 0.525 nan 8.270 nan 0.000 0.500 22 G N 1.424 110.294 108.800 0.115 0.000 2.289 22 G HA2 -0.235 3.729 3.960 0.006 0.000 0.280 22 G HA3 -0.235 3.729 3.960 0.006 0.000 0.280 22 G C -0.380 174.565 174.900 0.075 0.000 1.089 22 G CA 0.296 45.446 45.100 0.084 0.000 0.939 22 G HN 0.265 nan 8.290 nan 0.000 0.499 23 S N 0.191 115.945 115.700 0.090 0.000 2.618 23 S HA 0.820 5.293 4.470 0.006 0.000 0.277 23 S C -2.635 172.006 174.600 0.070 0.000 1.138 23 S CA -1.019 57.225 58.200 0.073 0.000 0.844 23 S CB 3.057 66.305 63.200 0.079 0.000 1.127 23 S HN 0.268 nan 8.310 nan 0.000 0.474 24 P HA 0.292 nan 4.420 nan 0.000 0.272 24 P C -1.411 175.915 177.300 0.044 0.000 1.223 24 P CA -0.304 62.815 63.100 0.032 0.000 0.784 24 P CB 0.300 32.012 31.700 0.020 0.000 0.923 25 A N 3.625 126.439 122.820 -0.010 0.000 2.260 25 A HA 0.492 4.816 4.320 0.006 0.000 0.312 25 A C 0.179 177.738 177.584 -0.041 0.000 1.321 25 A CA -0.607 51.401 52.037 -0.049 0.000 0.928 25 A CB -0.651 18.150 19.000 -0.333 0.000 1.158 25 A HN 0.444 nan 8.150 nan 0.000 0.542 26 I N 2.071 122.666 120.570 0.043 0.000 2.437 26 I HA 0.261 4.435 4.170 0.006 0.000 0.298 26 I C 1.046 177.168 176.117 0.009 0.000 0.984 26 I CA -0.488 60.820 61.300 0.013 0.000 1.214 26 I CB 1.315 39.329 38.000 0.022 0.000 1.365 26 I HN 0.911 nan 8.210 nan 0.000 0.469 27 N N 2.934 121.622 118.700 -0.020 0.000 2.754 27 N HA -0.147 4.596 4.740 0.006 0.000 0.248 27 N C -1.117 174.369 175.510 -0.041 0.000 1.093 27 N CA -0.086 52.948 53.050 -0.027 0.000 0.699 27 N CB -0.161 38.318 38.487 -0.013 0.000 1.016 27 N HN 0.271 nan 8.380 nan 0.000 0.552 28 V N 1.241 121.106 119.914 -0.081 0.000 2.427 28 V HA 0.612 4.736 4.120 0.006 0.000 0.286 28 V C 0.795 176.809 176.094 -0.133 0.000 1.034 28 V CA -0.387 61.838 62.300 -0.125 0.000 0.893 28 V CB 1.499 33.180 31.823 -0.238 0.000 0.982 28 V HN 0.354 nan 8.190 nan 0.000 0.452 29 A N 5.096 127.843 122.820 -0.122 0.000 2.450 29 A HA 0.605 4.929 4.320 0.006 0.000 0.255 29 A C -0.365 177.097 177.584 -0.204 0.000 1.096 29 A CA -0.118 51.817 52.037 -0.170 0.000 0.778 29 A CB 0.313 19.241 19.000 -0.120 0.000 1.031 29 A HN 0.708 nan 8.150 nan 0.000 0.494 30 V N 4.848 124.587 119.914 -0.292 0.000 2.588 30 V HA 0.374 4.498 4.120 0.006 0.000 0.304 30 V C -0.560 175.301 176.094 -0.389 0.000 1.042 30 V CA -0.636 61.524 62.300 -0.233 0.000 0.877 30 V CB 1.606 33.334 31.823 -0.157 0.000 0.996 30 V HN 0.944 nan 8.190 nan 0.000 0.425 31 H N 3.030 122.053 119.070 -0.079 0.000 2.489 31 H HA 0.653 5.213 4.556 0.006 0.000 0.343 31 H C -1.014 174.167 175.328 -0.245 0.000 1.086 31 H CA -0.453 55.468 56.048 -0.211 0.000 1.198 31 H CB 2.422 32.065 29.762 -0.199 0.000 1.490 31 H HN 0.397 nan 8.280 nan 0.000 0.504 32 V N 4.699 124.481 119.914 -0.220 0.000 2.495 32 V HA 0.361 4.484 4.120 0.006 0.000 0.298 32 V C -0.506 175.479 176.094 -0.181 0.000 1.031 32 V CA -0.653 61.625 62.300 -0.036 0.000 0.871 32 V CB 1.193 33.114 31.823 0.164 0.000 0.988 32 V HN 0.492 nan 8.190 nan 0.000 0.432 33 F N 2.649 122.689 119.950 0.150 0.000 2.579 33 F HA 0.748 5.278 4.527 0.006 0.000 0.324 33 F C 0.191 176.115 175.800 0.207 0.000 1.058 33 F CA -0.809 57.312 58.000 0.202 0.000 0.944 33 F CB 1.925 40.980 39.000 0.092 0.000 1.245 33 F HN 0.337 nan 8.300 nan 0.000 0.477 34 R N 1.539 122.263 120.500 0.373 0.000 2.670 34 R HA 0.468 4.812 4.340 0.006 0.000 0.289 34 R C -1.198 175.149 176.300 0.079 0.000 0.965 34 R CA -1.061 54.996 56.100 -0.071 0.000 0.899 34 R CB 1.625 31.594 30.300 -0.551 0.000 1.173 34 R HN 0.541 nan 8.270 nan 0.000 0.456 35 K N 2.890 123.206 120.400 -0.141 0.000 2.378 35 K HA 0.276 4.600 4.320 0.006 0.000 0.288 35 K C -0.810 175.613 176.600 -0.295 0.000 1.057 35 K CA 0.084 56.111 56.287 -0.433 0.000 0.971 35 K CB 1.008 33.082 32.500 -0.711 0.000 0.975 35 K HN 0.633 nan 8.250 nan 0.000 0.475 36 A N 3.771 126.453 122.820 -0.229 0.000 2.259 36 A HA 0.547 4.871 4.320 0.006 0.000 0.278 36 A C 1.206 178.696 177.584 -0.157 0.000 1.107 36 A CA 0.181 52.134 52.037 -0.139 0.000 0.828 36 A CB 0.214 19.169 19.000 -0.076 0.000 1.111 36 A HN 0.916 nan 8.150 nan 0.000 0.498 37 A N 0.005 122.762 122.820 -0.105 0.000 1.978 37 A HA -0.141 4.183 4.320 0.006 0.000 0.220 37 A C 1.221 178.743 177.584 -0.105 0.000 1.170 37 A CA 2.123 54.101 52.037 -0.097 0.000 0.636 37 A CB -0.641 18.320 19.000 -0.065 0.000 0.810 37 A HN 0.863 nan 8.150 nan 0.000 0.448 38 D N -2.001 118.337 120.400 -0.104 0.000 2.336 38 D HA 0.122 4.766 4.640 0.006 0.000 0.228 38 D C -0.331 175.882 176.300 -0.145 0.000 1.120 38 D CA 0.440 54.379 54.000 -0.102 0.000 0.839 38 D CB -0.284 40.471 40.800 -0.075 0.000 0.932 38 D HN 0.306 nan 8.370 nan 0.000 0.509 39 D N -0.402 119.876 120.400 -0.203 0.000 3.028 39 D HA -0.162 4.482 4.640 0.006 0.000 0.207 39 D C 0.141 176.209 176.300 -0.387 0.000 1.100 39 D CA 1.486 55.307 54.000 -0.298 0.000 0.995 39 D CB -2.016 38.641 40.800 -0.239 0.000 1.108 39 D HN 0.594 nan 8.370 nan 0.000 0.421 40 T N -3.274 111.101 114.554 -0.298 0.000 2.847 40 T HA 0.449 4.802 4.350 0.006 0.000 0.279 40 T C 0.225 174.725 174.700 -0.333 0.000 0.984 40 T CA -0.640 61.287 62.100 -0.289 0.000 0.988 40 T CB 1.069 69.872 68.868 -0.108 0.000 1.040 40 T HN 0.169 nan 8.240 nan 0.000 0.528 41 W N 1.170 122.407 121.300 -0.105 0.000 2.358 41 W HA 0.380 5.044 4.660 0.007 0.000 0.307 41 W C 0.685 177.256 176.519 0.086 0.000 1.203 41 W CA -0.705 56.590 57.345 -0.084 0.000 1.279 41 W CB 0.555 29.798 29.460 -0.362 0.000 1.264 41 W HN 0.785 nan 8.180 nan 0.000 0.474 42 E N 5.803 126.251 120.200 0.415 0.000 2.197 42 E HA 0.310 4.664 4.350 0.006 0.000 0.281 42 E C -2.255 174.642 176.600 0.494 0.000 0.995 42 E CA -2.389 54.227 56.400 0.360 0.000 0.808 42 E CB 1.192 31.020 29.700 0.214 0.000 1.093 42 E HN 0.033 nan 8.360 nan 0.000 0.394 43 P HA -0.017 nan 4.420 nan 0.000 0.265 43 P C -1.041 176.368 177.300 0.183 0.000 1.193 43 P CA 0.308 63.500 63.100 0.153 0.000 0.765 43 P CB 0.308 32.055 31.700 0.078 0.000 0.823 44 F N 3.160 123.069 119.950 -0.069 0.000 2.531 44 F HA 0.588 5.118 4.527 0.006 0.000 0.273 44 F C 0.110 175.898 175.800 -0.020 0.000 0.960 44 F CA 0.517 58.535 58.000 0.030 0.000 1.207 44 F CB 0.369 39.468 39.000 0.166 0.000 1.012 44 F HN 0.370 nan 8.300 nan 0.000 0.738 45 A N -0.312 122.445 122.820 -0.105 0.000 2.601 45 A HA 0.698 5.022 4.320 0.006 0.000 0.291 45 A C -1.161 176.334 177.584 -0.148 0.000 1.075 45 A CA 0.078 52.004 52.037 -0.184 0.000 0.671 45 A CB 0.749 19.632 19.000 -0.195 0.000 1.277 45 A HN 0.517 nan 8.150 nan 0.000 0.417 46 S N -0.914 114.695 115.700 -0.153 0.000 2.588 46 S HA 0.960 5.434 4.470 0.006 0.000 0.269 46 S C -0.269 174.229 174.600 -0.170 0.000 1.157 46 S CA -0.022 58.065 58.200 -0.189 0.000 0.824 46 S CB 1.166 64.244 63.200 -0.204 0.000 1.126 46 S HN 2.673 nan 8.310 nan 0.000 0.464 47 G N 0.485 109.164 108.800 -0.201 0.000 2.430 47 G HA2 0.556 4.519 3.960 0.006 0.000 0.300 47 G HA3 0.556 4.519 3.960 0.006 0.000 0.300 47 G C -2.345 172.462 174.900 -0.155 0.000 1.330 47 G CA -0.938 44.074 45.100 -0.147 0.000 0.813 47 G HN 0.721 nan 8.290 nan 0.000 0.487 48 K N 0.569 120.903 120.400 -0.110 0.000 2.316 48 K HA 0.590 4.914 4.320 0.006 0.000 0.251 48 K C 0.151 176.706 176.600 -0.076 0.000 0.934 48 K CA -0.635 55.593 56.287 -0.099 0.000 0.802 48 K CB 2.017 34.472 32.500 -0.076 0.000 1.171 48 K HN 0.796 nan 8.250 nan 0.000 0.426 49 T N -0.799 113.706 114.554 -0.082 0.000 2.932 49 T HA 0.054 4.407 4.350 0.006 0.000 0.312 49 T C 0.837 175.518 174.700 -0.032 0.000 1.071 49 T CA -0.658 61.405 62.100 -0.062 0.000 1.128 49 T CB 0.826 69.645 68.868 -0.081 0.000 0.984 49 T HN 0.589 nan 8.240 nan 0.000 0.549 50 S N 1.517 117.213 115.700 -0.006 0.000 2.632 50 S HA 0.209 4.683 4.470 0.006 0.000 0.267 50 S C 1.077 175.679 174.600 0.003 0.000 1.193 50 S CA -0.850 57.354 58.200 0.006 0.000 1.003 50 S CB 0.327 63.548 63.200 0.035 0.000 1.073 50 S HN 0.761 nan 8.310 nan 0.000 0.553 51 E N 0.610 120.813 120.200 0.005 0.000 2.409 51 E HA -0.064 4.290 4.350 0.006 0.000 0.198 51 E C 1.593 178.199 176.600 0.011 0.000 1.024 51 E CA 1.085 57.489 56.400 0.005 0.000 0.861 51 E CB -0.227 29.474 29.700 0.002 0.000 0.788 51 E HN 0.751 nan 8.360 nan 0.000 0.521 52 S N -1.035 114.675 115.700 0.018 0.000 2.577 52 S HA 0.260 4.733 4.470 0.006 0.000 0.219 52 S C 1.474 176.082 174.600 0.014 0.000 0.962 52 S CA 0.340 58.554 58.200 0.023 0.000 0.921 52 S CB 0.553 63.775 63.200 0.038 0.000 0.789 52 S HN 0.263 nan 8.310 nan 0.000 0.497 53 G N 0.658 109.459 108.800 0.001 0.000 2.159 53 G HA2 -0.240 3.723 3.960 0.006 0.000 0.256 53 G HA3 -0.240 3.723 3.960 0.006 0.000 0.256 53 G C -0.294 174.582 174.900 -0.041 0.000 0.977 53 G CA 0.217 45.302 45.100 -0.026 0.000 0.652 53 G HN 0.621 nan 8.290 nan 0.000 0.531 54 E N -0.752 119.439 120.200 -0.015 0.000 2.214 54 E HA 0.650 5.004 4.350 0.006 0.000 0.274 54 E C -0.726 175.838 176.600 -0.061 0.000 0.977 54 E CA -0.998 55.362 56.400 -0.067 0.000 0.827 54 E CB 2.060 31.765 29.700 0.008 0.000 1.130 54 E HN 0.162 nan 8.360 nan 0.000 0.394 55 L N 3.828 124.942 121.223 -0.183 0.000 2.388 55 L HA 0.260 4.604 4.340 0.006 0.000 0.267 55 L C -1.144 175.610 176.870 -0.194 0.000 0.995 55 L CA -0.276 54.492 54.840 -0.120 0.000 0.864 55 L CB 0.300 42.289 42.059 -0.116 0.000 1.216 55 L HN 0.569 nan 8.230 nan 0.000 0.430 56 H N 2.910 121.943 119.070 -0.062 0.000 2.559 56 H HA 0.573 5.132 4.556 0.006 0.000 0.343 56 H C 0.746 176.033 175.328 -0.068 0.000 1.209 56 H CA -0.231 55.780 56.048 -0.061 0.000 1.287 56 H CB 1.695 31.428 29.762 -0.049 0.000 1.650 56 H HN 0.740 nan 8.280 nan 0.000 0.567 57 G N 0.663 109.499 108.800 0.060 0.000 2.136 57 G HA2 -0.256 3.707 3.960 0.006 0.000 0.242 57 G HA3 -0.256 3.707 3.960 0.006 0.000 0.242 57 G C 0.952 175.821 174.900 -0.052 0.000 0.989 57 G CA 0.463 45.563 45.100 -0.001 0.000 0.682 57 G HN 0.523 nan 8.290 nan 0.000 0.522 58 L N -0.890 120.285 121.223 -0.079 0.000 2.093 58 L HA 0.229 4.573 4.340 0.006 0.000 0.208 58 L C 1.719 178.498 176.870 -0.152 0.000 1.085 58 L CA 1.940 56.711 54.840 -0.115 0.000 0.755 58 L CB -0.023 41.967 42.059 -0.115 0.000 0.904 58 L HN 0.441 nan 8.230 nan 0.000 0.435 59 T N -2.230 112.242 114.554 -0.136 0.000 2.681 59 T HA 0.487 4.840 4.350 0.006 0.000 0.296 59 T C -0.916 173.755 174.700 -0.048 0.000 1.157 59 T CA -0.165 61.861 62.100 -0.122 0.000 1.025 59 T CB 1.737 70.564 68.868 -0.069 0.000 1.441 59 T HN 0.180 nan 8.240 nan 0.000 0.504 60 T N -1.131 113.439 114.554 0.027 0.000 2.887 60 T HA 0.533 4.887 4.350 0.006 0.000 0.292 60 T C 0.737 175.539 174.700 0.169 0.000 1.087 60 T CA -0.707 61.436 62.100 0.071 0.000 1.009 60 T CB 1.639 70.536 68.868 0.049 0.000 1.203 60 T HN 0.603 nan 8.240 nan 0.000 0.518 61 E N 0.050 120.349 120.200 0.164 0.000 2.209 61 E HA -0.195 4.159 4.350 0.006 0.000 0.196 61 E C 1.638 178.344 176.600 0.178 0.000 0.993 61 E CA 1.328 57.847 56.400 0.199 0.000 0.819 61 E CB -0.017 29.765 29.700 0.138 0.000 0.745 61 E HN 0.788 nan 8.360 nan 0.000 0.477 62 E N 1.653 121.934 120.200 0.136 0.000 2.007 62 E HA -0.245 4.109 4.350 0.006 0.000 0.203 62 E C 1.677 178.383 176.600 0.176 0.000 1.020 62 E CA 2.013 58.485 56.400 0.119 0.000 0.845 62 E CB -0.041 29.711 29.700 0.086 0.000 0.779 62 E HN 0.249 nan 8.360 nan 0.000 0.466 63 E N -1.046 119.280 120.200 0.209 0.000 2.204 63 E HA -0.105 4.249 4.350 0.006 0.000 0.194 63 E C 0.181 177.104 176.600 0.538 0.000 0.989 63 E CA 0.234 56.819 56.400 0.307 0.000 0.824 63 E CB -0.155 29.671 29.700 0.212 0.000 0.756 63 E HN 0.192 nan 8.360 nan 0.000 0.477 64 F N 2.705 122.837 119.950 0.303 0.000 2.541 64 F HA 0.143 4.674 4.527 0.006 0.000 0.351 64 F C 0.156 176.050 175.800 0.157 0.000 1.209 64 F CA -1.379 56.772 58.000 0.251 0.000 1.277 64 F CB -0.146 38.950 39.000 0.160 0.000 1.632 64 F HN -0.298 nan 8.300 nan 0.000 0.619 65 V N 0.952 120.929 119.914 0.105 0.000 3.295 65 V HA 0.390 4.514 4.120 0.006 0.000 0.308 65 V C 0.715 176.739 176.094 -0.116 0.000 1.068 65 V CA -1.047 61.247 62.300 -0.011 0.000 1.062 65 V CB 0.773 32.627 31.823 0.051 0.000 1.162 65 V HN 0.462 nan 8.190 nan 0.000 0.456 66 E N 0.521 120.667 120.200 -0.090 0.000 2.508 66 E HA 0.388 4.741 4.350 0.006 0.000 0.266 66 E C 0.156 176.700 176.600 -0.093 0.000 1.010 66 E CA 1.450 57.796 56.400 -0.091 0.000 0.955 66 E CB 0.473 30.140 29.700 -0.056 0.000 0.946 66 E HN 1.337 nan 8.360 nan 0.000 0.454 67 G N 2.471 111.207 108.800 -0.108 0.000 2.345 67 G HA2 0.182 4.146 3.960 0.006 0.000 0.285 67 G HA3 0.182 4.146 3.960 0.006 0.000 0.285 67 G C -1.287 173.430 174.900 -0.305 0.000 1.297 67 G CA -0.641 44.305 45.100 -0.256 0.000 0.875 67 G HN 0.474 nan 8.290 nan 0.000 0.506 68 I N 0.724 121.022 120.570 -0.454 0.000 2.378 68 I HA 0.517 4.691 4.170 0.006 0.000 0.291 68 I C -1.078 174.782 176.117 -0.428 0.000 0.992 68 I CA -0.657 60.454 61.300 -0.315 0.000 1.154 68 I CB 1.585 39.482 38.000 -0.171 0.000 1.315 68 I HN 0.427 nan 8.210 nan 0.000 0.448 69 Y N 4.860 124.947 120.300 -0.354 0.000 2.446 69 Y HA 0.493 5.046 4.550 0.006 0.000 0.345 69 Y C -0.106 175.629 175.900 -0.275 0.000 0.984 69 Y CA -0.808 57.087 58.100 -0.343 0.000 1.058 69 Y CB 2.085 40.082 38.460 -0.771 0.000 1.220 69 Y HN 0.385 nan 8.280 nan 0.000 0.455 70 K N 1.955 122.280 120.400 -0.126 0.000 2.292 70 K HA 0.726 5.050 4.320 0.006 0.000 0.257 70 K C -1.902 174.704 176.600 0.010 0.000 0.940 70 K CA -0.634 55.478 56.287 -0.291 0.000 0.811 70 K CB 1.356 33.155 32.500 -1.169 0.000 1.120 70 K HN 0.520 nan 8.250 nan 0.000 0.428 71 V N 3.879 123.847 119.914 0.089 0.000 2.370 71 V HA 0.277 4.400 4.120 0.006 0.000 0.283 71 V C -0.528 175.605 176.094 0.064 0.000 1.023 71 V CA -0.597 61.772 62.300 0.115 0.000 0.857 71 V CB 1.239 33.147 31.823 0.143 0.000 0.985 71 V HN 0.832 nan 8.190 nan 0.000 0.443 72 E N 4.913 125.166 120.200 0.088 0.000 2.165 72 E HA 0.579 4.932 4.350 0.006 0.000 0.266 72 E C -1.322 175.337 176.600 0.099 0.000 0.889 72 E CA -0.601 55.845 56.400 0.076 0.000 0.756 72 E CB 1.435 31.195 29.700 0.100 0.000 1.131 72 E HN 0.642 nan 8.360 nan 0.000 0.411 73 I N 3.660 124.262 120.570 0.053 0.000 2.354 73 I HA 0.194 4.367 4.170 0.006 0.000 0.292 73 I C -0.465 175.677 176.117 0.041 0.000 0.989 73 I CA -0.890 60.406 61.300 -0.006 0.000 1.188 73 I CB 1.463 39.392 38.000 -0.118 0.000 1.342 73 I HN 0.409 nan 8.210 nan 0.000 0.457 74 D N 4.254 124.680 120.400 0.044 0.000 2.371 74 D HA 0.139 4.783 4.640 0.006 0.000 0.256 74 D C 1.000 177.230 176.300 -0.117 0.000 1.193 74 D CA 0.257 54.275 54.000 0.029 0.000 0.881 74 D CB 1.150 41.984 40.800 0.057 0.000 1.143 74 D HN 0.666 nan 8.370 nan 0.000 0.473 75 T N -1.270 113.195 114.554 -0.148 0.000 3.058 75 T HA 0.069 4.423 4.350 0.006 0.000 0.278 75 T C 1.421 176.069 174.700 -0.086 0.000 0.974 75 T CA -0.454 61.548 62.100 -0.164 0.000 0.893 75 T CB 0.352 69.172 68.868 -0.079 0.000 1.138 75 T HN 0.216 nan 8.240 nan 0.000 0.529 76 K N 2.382 122.716 120.400 -0.110 0.000 2.044 76 K HA -0.134 4.190 4.320 0.006 0.000 0.210 76 K C 2.130 178.731 176.600 0.001 0.000 1.049 76 K CA 1.994 58.242 56.287 -0.066 0.000 0.927 76 K CB -0.165 32.260 32.500 -0.126 0.000 0.713 76 K HN 0.493 nan 8.250 nan 0.000 0.443 77 S N -1.233 114.454 115.700 -0.022 0.000 2.539 77 S HA -0.012 4.462 4.470 0.006 0.000 0.221 77 S C 1.500 176.074 174.600 -0.042 0.000 0.987 77 S CA -0.552 57.644 58.200 -0.008 0.000 0.929 77 S CB -0.207 62.982 63.200 -0.019 0.000 0.832 77 S HN 0.408 nan 8.310 nan 0.000 0.492 78 Y N 1.683 121.821 120.300 -0.270 0.000 2.193 78 Y HA -0.110 4.443 4.550 0.005 0.000 0.285 78 Y C 1.353 177.014 175.900 -0.399 0.000 1.166 78 Y CA 1.660 59.477 58.100 -0.471 0.000 1.181 78 Y CB -0.394 37.575 38.460 -0.818 0.000 0.976 78 Y HN 0.426 nan 8.280 nan 0.000 0.520 79 W N -0.136 121.175 121.300 0.018 0.000 3.003 79 W HA 0.081 4.743 4.660 0.004 0.000 0.257 79 W C 2.165 178.653 176.519 -0.051 0.000 1.308 79 W CA -0.068 57.264 57.345 -0.022 0.000 1.529 79 W CB 0.021 29.513 29.460 0.052 0.000 1.115 79 W HN -0.187 nan 8.180 nan 0.000 0.659 80 K N 0.691 121.163 120.400 0.119 0.000 2.103 80 K HA -0.168 4.155 4.320 0.006 0.000 0.207 80 K C 2.216 178.848 176.600 0.054 0.000 1.048 80 K CA 1.429 57.766 56.287 0.084 0.000 0.930 80 K CB -0.325 32.197 32.500 0.036 0.000 0.716 80 K HN 0.133 nan 8.250 nan 0.000 0.444 81 A N 1.247 124.074 122.820 0.013 0.000 2.067 81 A HA -0.109 4.215 4.320 0.006 0.000 0.219 81 A C 1.996 179.601 177.584 0.035 0.000 1.158 81 A CA 0.931 52.971 52.037 0.005 0.000 0.661 81 A CB -0.438 18.541 19.000 -0.035 0.000 0.801 81 A HN 0.197 nan 8.150 nan 0.000 0.452 82 L N -1.351 119.920 121.223 0.080 0.000 2.042 82 L HA -0.100 4.244 4.340 0.006 0.000 0.210 82 L C 1.886 178.797 176.870 0.068 0.000 1.076 82 L CA 1.385 56.282 54.840 0.095 0.000 0.749 82 L CB -0.432 41.726 42.059 0.165 0.000 0.893 82 L HN 0.644 nan 8.230 nan 0.000 0.432 83 G N 0.116 108.961 108.800 0.076 0.000 2.130 83 G HA2 -0.248 3.715 3.960 0.006 0.000 0.216 83 G HA3 -0.248 3.715 3.960 0.006 0.000 0.216 83 G C -0.150 174.793 174.900 0.071 0.000 0.999 83 G CA -0.059 45.078 45.100 0.061 0.000 0.686 83 G HN 0.295 nan 8.290 nan 0.000 0.515 84 I N 0.965 121.597 120.570 0.103 0.000 2.499 84 I HA 0.490 4.663 4.170 0.006 0.000 0.288 84 I C 0.368 176.571 176.117 0.142 0.000 1.048 84 I CA -0.835 60.528 61.300 0.104 0.000 1.062 84 I CB 2.185 40.225 38.000 0.066 0.000 1.238 84 I HN 0.108 nan 8.210 nan 0.000 0.426 85 S N 8.155 123.940 115.700 0.141 0.000 2.474 85 S HA 0.444 4.918 4.470 0.006 0.000 0.276 85 S C -2.161 172.493 174.600 0.090 0.000 1.227 85 S CA -1.182 57.094 58.200 0.126 0.000 1.050 85 S CB 0.548 63.814 63.200 0.110 0.000 0.939 85 S HN 0.341 nan 8.310 nan 0.000 0.490 86 P HA 0.156 nan 4.420 nan 0.000 0.279 86 P C 1.128 178.139 177.300 -0.481 0.000 1.282 86 P CA -0.519 62.412 63.100 -0.282 0.000 0.788 86 P CB 0.431 32.139 31.700 0.015 0.000 1.139 87 M N -2.099 117.016 119.600 -0.809 0.000 2.460 87 M HA 0.043 4.527 4.480 0.006 0.000 0.263 87 M C 0.116 176.416 176.300 0.001 0.000 1.071 87 M CA 1.636 56.663 55.300 -0.455 0.000 1.096 87 M CB -0.605 31.790 32.600 -0.341 0.000 1.408 87 M HN 0.321 nan 8.290 nan 0.000 0.463 88 H N 0.338 119.349 119.070 -0.097 0.000 3.037 88 H HA 0.197 4.757 4.556 0.006 0.000 0.336 88 H C -0.235 175.061 175.328 -0.054 0.000 1.323 88 H CA -0.551 55.481 56.048 -0.026 0.000 1.159 88 H CB 1.199 30.987 29.762 0.043 0.000 1.882 88 H HN 0.174 nan 8.280 nan 0.000 0.535 89 E N 1.643 121.407 120.200 -0.726 0.000 2.482 89 E HA -0.006 4.348 4.350 0.006 0.000 0.196 89 E C -0.356 175.769 176.600 -0.791 0.000 1.047 89 E CA 0.730 56.741 56.400 -0.648 0.000 0.869 89 E CB 0.334 29.651 29.700 -0.637 0.000 0.836 89 E HN 0.484 nan 8.360 nan 0.000 0.520 90 H N -0.249 118.661 119.070 -0.267 0.000 2.928 90 H HA 0.629 5.189 4.556 0.006 0.000 0.371 90 H C -0.946 174.367 175.328 -0.025 0.000 1.186 90 H CA -0.809 55.196 56.048 -0.072 0.000 1.134 90 H CB 1.816 31.580 29.762 0.003 0.000 1.824 90 H HN 0.102 nan 8.280 nan 0.000 0.554 91 A N 1.524 124.308 122.820 -0.059 0.000 2.292 91 A HA 0.541 4.865 4.320 0.006 0.000 0.319 91 A C -0.381 177.134 177.584 -0.114 0.000 1.206 91 A CA -0.569 51.216 52.037 -0.419 0.000 0.835 91 A CB 0.758 19.242 19.000 -0.860 0.000 1.164 91 A HN 0.740 nan 8.150 nan 0.000 0.505 92 E N 0.135 120.382 120.200 0.078 0.000 2.343 92 E HA 0.593 4.947 4.350 0.006 0.000 0.270 92 E C -1.313 175.412 176.600 0.209 0.000 0.895 92 E CA -1.000 55.471 56.400 0.119 0.000 0.767 92 E CB 2.666 32.403 29.700 0.063 0.000 1.248 92 E HN 0.845 nan 8.360 nan 0.000 0.440 93 V N -0.748 119.254 119.914 0.147 0.000 2.610 93 V HA 0.489 4.612 4.120 0.006 0.000 0.298 93 V C -1.245 174.972 176.094 0.205 0.000 1.067 93 V CA -0.696 61.717 62.300 0.189 0.000 0.894 93 V CB 1.328 33.272 31.823 0.203 0.000 1.015 93 V HN 0.456 nan 8.190 nan 0.000 0.432 94 V N 7.459 127.483 119.914 0.184 0.000 2.439 94 V HA 0.733 4.857 4.120 0.006 0.000 0.282 94 V C -0.020 176.242 176.094 0.280 0.000 1.039 94 V CA -0.126 62.279 62.300 0.176 0.000 0.913 94 V CB 1.158 33.084 31.823 0.172 0.000 0.983 94 V HN 1.059 nan 8.190 nan 0.000 0.460 95 F N 1.312 121.341 119.950 0.132 0.000 2.599 95 F HA 0.762 5.293 4.527 0.007 0.000 0.311 95 F C -0.260 175.611 175.800 0.118 0.000 1.076 95 F CA -0.798 57.270 58.000 0.114 0.000 0.937 95 F CB 1.645 40.702 39.000 0.095 0.000 1.282 95 F HN 0.258 nan 8.300 nan 0.000 0.460 96 T N 2.616 117.254 114.554 0.139 0.000 2.744 96 T HA 0.669 5.023 4.350 0.006 0.000 0.291 96 T C -0.014 174.745 174.700 0.099 0.000 0.957 96 T CA -0.306 61.813 62.100 0.032 0.000 1.002 96 T CB 0.918 69.819 68.868 0.055 0.000 0.919 96 T HN 0.898 nan 8.240 nan 0.000 0.468 97 A N 3.553 126.340 122.820 -0.055 0.000 2.310 97 A HA 0.583 4.907 4.320 0.006 0.000 0.299 97 A C 0.904 178.463 177.584 -0.041 0.000 1.147 97 A CA -0.590 51.331 52.037 -0.193 0.000 0.818 97 A CB -0.263 18.369 19.000 -0.614 0.000 1.096 97 A HN 1.048 nan 8.150 nan 0.000 0.495 98 N N -0.135 118.671 118.700 0.177 0.000 2.900 98 N HA -0.251 4.493 4.740 0.006 0.000 0.240 98 N C 0.271 175.830 175.510 0.082 0.000 0.953 98 N CA 1.060 54.183 53.050 0.122 0.000 0.950 98 N CB -0.720 37.724 38.487 -0.072 0.000 1.102 98 N HN 0.879 nan 8.380 nan 0.000 0.593 99 D N -0.211 120.244 120.400 0.091 0.000 2.357 99 D HA -0.079 4.565 4.640 0.006 0.000 0.216 99 D C 0.449 176.775 176.300 0.044 0.000 0.973 99 D CA 1.145 55.175 54.000 0.049 0.000 0.912 99 D CB -0.170 40.661 40.800 0.053 0.000 0.900 99 D HN 0.260 nan 8.370 nan 0.000 0.501 100 S N -0.444 115.291 115.700 0.058 0.000 2.661 100 S HA 0.574 5.048 4.470 0.006 0.000 0.245 100 S C 0.468 175.090 174.600 0.037 0.000 1.117 100 S CA -0.169 58.055 58.200 0.041 0.000 1.091 100 S CB 0.742 63.964 63.200 0.037 0.000 0.887 100 S HN 0.744 nan 8.310 nan 0.000 0.491 101 G N 2.362 111.185 108.800 0.039 0.000 2.612 101 G HA2 -0.058 3.905 3.960 0.006 0.000 0.686 101 G HA3 -0.058 3.905 3.960 0.006 0.000 0.686 101 G C -3.621 171.313 174.900 0.057 0.000 1.274 101 G CA -1.349 43.775 45.100 0.039 0.000 0.849 101 G HN 0.071 nan 8.290 nan 0.000 0.595 102 P HA 0.436 nan 4.420 nan 0.000 0.276 102 P C -0.173 177.188 177.300 0.101 0.000 1.264 102 P CA 0.019 63.176 63.100 0.094 0.000 0.769 102 P CB 0.716 32.470 31.700 0.089 0.000 0.840 103 R N 3.084 123.677 120.500 0.155 0.000 2.892 103 R HA 0.548 4.892 4.340 0.006 0.000 0.265 103 R C 0.106 176.468 176.300 0.102 0.000 1.025 103 R CA -1.143 54.981 56.100 0.040 0.000 0.982 103 R CB 1.506 31.734 30.300 -0.120 0.000 1.185 103 R HN 0.380 nan 8.270 nan 0.000 0.484 104 R N 0.677 121.156 120.500 -0.035 0.000 2.407 104 R HA 0.401 4.745 4.340 0.006 0.000 0.303 104 R C -0.813 175.389 176.300 -0.163 0.000 0.981 104 R CA -0.255 55.858 56.100 0.022 0.000 0.905 104 R CB 0.871 31.172 30.300 0.001 0.000 1.099 104 R HN 0.456 nan 8.270 nan 0.000 0.459 105 Y N 0.446 120.752 120.300 0.010 0.000 2.341 105 Y HA 0.325 4.878 4.550 0.006 0.000 0.338 105 Y C 0.028 175.837 175.900 -0.152 0.000 0.965 105 Y CA -0.664 57.385 58.100 -0.086 0.000 1.108 105 Y CB 2.479 40.849 38.460 -0.149 0.000 1.180 105 Y HN 0.460 nan 8.280 nan 0.000 0.458 106 T N 5.326 119.843 114.554 -0.062 0.000 2.758 106 T HA 0.445 4.798 4.350 0.006 0.000 0.285 106 T C -0.403 174.230 174.700 -0.112 0.000 0.981 106 T CA -0.541 61.504 62.100 -0.092 0.000 0.965 106 T CB 0.378 69.195 68.868 -0.086 0.000 0.927 106 T HN 0.264 nan 8.240 nan 0.000 0.448 107 I N 3.452 123.940 120.570 -0.137 0.000 2.306 107 I HA 0.449 4.623 4.170 0.006 0.000 0.288 107 I C 0.471 176.545 176.117 -0.071 0.000 1.036 107 I CA -0.919 60.306 61.300 -0.125 0.000 1.221 107 I CB 0.306 38.217 38.000 -0.148 0.000 1.385 107 I HN 0.644 nan 8.210 nan 0.000 0.472 108 A N 6.030 128.825 122.820 -0.042 0.000 2.260 108 A HA 0.820 5.143 4.320 0.006 0.000 0.314 108 A C 0.023 177.615 177.584 0.013 0.000 1.257 108 A CA -0.475 51.548 52.037 -0.022 0.000 0.871 108 A CB 0.759 19.748 19.000 -0.017 0.000 1.166 108 A HN 0.780 nan 8.150 nan 0.000 0.522 109 A N 3.021 125.851 122.820 0.016 0.000 2.318 109 A HA 0.747 5.071 4.320 0.006 0.000 0.317 109 A C -0.697 176.924 177.584 0.063 0.000 1.159 109 A CA -0.479 51.593 52.037 0.059 0.000 0.799 109 A CB 0.593 19.612 19.000 0.031 0.000 1.194 109 A HN 0.695 nan 8.150 nan 0.000 0.479 110 M N 2.932 122.601 119.600 0.114 0.000 2.072 110 M HA 0.468 4.952 4.480 0.006 0.000 0.331 110 M C -0.891 175.521 176.300 0.185 0.000 1.004 110 M CA -0.255 55.117 55.300 0.119 0.000 0.952 110 M CB 0.677 33.339 32.600 0.104 0.000 1.511 110 M HN 0.553 nan 8.290 nan 0.000 0.422 111 L N 1.677 123.022 121.223 0.203 0.000 2.329 111 L HA 0.773 5.117 4.340 0.006 0.000 0.279 111 L C -0.054 177.060 176.870 0.407 0.000 1.014 111 L CA -0.469 54.553 54.840 0.304 0.000 0.814 111 L CB 1.979 44.197 42.059 0.264 0.000 1.257 111 L HN 0.593 nan 8.230 nan 0.000 0.424 112 S N 1.592 117.455 115.700 0.272 0.000 2.667 112 S HA 0.476 4.950 4.470 0.006 0.000 0.292 112 S C -2.144 172.277 174.600 -0.297 0.000 1.126 112 S CA -1.037 57.105 58.200 -0.097 0.000 0.881 112 S CB 2.292 65.456 63.200 -0.059 0.000 1.132 112 S HN 0.352 nan 8.310 nan 0.000 0.492 113 P HA 0.011 nan 4.420 nan 0.000 0.218 113 P C -0.045 177.004 177.300 -0.417 0.000 1.149 113 P CA 1.319 63.960 63.100 -0.765 0.000 0.817 113 P CB 0.056 31.303 31.700 -0.755 0.000 0.785 114 Y N -2.162 118.069 120.300 -0.115 0.000 2.719 114 Y HA 0.449 5.002 4.550 0.005 0.000 0.251 114 Y C 0.320 176.242 175.900 0.036 0.000 1.159 114 Y CA -0.171 57.925 58.100 -0.006 0.000 1.166 114 Y CB 0.854 39.292 38.460 -0.036 0.000 1.219 114 Y HN -0.219 nan 8.280 nan 0.000 0.551 115 S N 0.586 116.381 115.700 0.159 0.000 2.584 115 S HA 0.551 5.025 4.470 0.006 0.000 0.280 115 S C -1.665 173.074 174.600 0.232 0.000 1.162 115 S CA -0.505 57.772 58.200 0.128 0.000 0.951 115 S CB 0.379 63.625 63.200 0.078 0.000 1.108 115 S HN 0.254 nan 8.310 nan 0.000 0.464 116 Y N 0.610 120.944 120.300 0.057 0.000 2.588 116 Y HA 0.851 5.404 4.550 0.005 0.000 0.343 116 Y C -0.532 175.401 175.900 0.055 0.000 1.065 116 Y CA -0.992 57.148 58.100 0.066 0.000 1.038 116 Y CB 1.103 39.617 38.460 0.089 0.000 1.297 116 Y HN 0.398 nan 8.280 nan 0.000 0.467 117 S N 1.107 116.916 115.700 0.181 0.000 2.509 117 S HA 0.753 5.227 4.470 0.006 0.000 0.297 117 S C -0.900 173.798 174.600 0.164 0.000 1.118 117 S CA -0.473 57.783 58.200 0.094 0.000 1.074 117 S CB 1.070 64.317 63.200 0.079 0.000 1.038 117 S HN 0.864 nan 8.310 nan 0.000 0.498 118 T N 0.429 115.051 114.554 0.113 0.000 2.937 118 T HA 0.629 4.983 4.350 0.006 0.000 0.297 118 T C -0.800 173.941 174.700 0.068 0.000 0.991 118 T CA -0.720 61.453 62.100 0.122 0.000 0.990 118 T CB 1.322 70.292 68.868 0.170 0.000 0.991 118 T HN 0.356 nan 8.240 nan 0.000 0.440 119 T N 2.523 117.103 114.554 0.043 0.000 2.807 119 T HA 0.738 5.092 4.350 0.006 0.000 0.279 119 T C -0.202 174.496 174.700 -0.003 0.000 0.993 119 T CA -0.720 61.392 62.100 0.021 0.000 0.970 119 T CB 1.453 70.329 68.868 0.014 0.000 0.950 119 T HN 1.034 nan 8.240 nan 0.000 0.441 120 A N 2.899 125.715 122.820 -0.006 0.000 2.271 120 A HA 0.685 5.009 4.320 0.006 0.000 0.317 120 A C -0.306 177.254 177.584 -0.040 0.000 1.245 120 A CA -0.613 51.401 52.037 -0.039 0.000 0.857 120 A CB 0.459 19.455 19.000 -0.007 0.000 1.175 120 A HN 0.692 nan 8.150 nan 0.000 0.512 121 V N 3.870 123.742 119.914 -0.070 0.000 2.350 121 V HA 0.378 4.502 4.120 0.006 0.000 0.276 121 V C -0.265 175.734 176.094 -0.159 0.000 1.028 121 V CA -0.397 61.852 62.300 -0.085 0.000 0.860 121 V CB 1.134 32.917 31.823 -0.067 0.000 0.990 121 V HN 0.592 nan 8.190 nan 0.000 0.453 122 V N 4.794 124.592 119.914 -0.193 0.000 2.409 122 V HA 0.662 4.786 4.120 0.006 0.000 0.291 122 V C 0.281 176.234 176.094 -0.236 0.000 1.020 122 V CA -0.323 61.755 62.300 -0.370 0.000 0.848 122 V CB 1.873 33.450 31.823 -0.410 0.000 0.990 122 V HN 1.006 nan 8.190 nan 0.000 0.430 123 T N 1.551 115.972 114.554 -0.221 0.000 2.930 123 T HA 0.653 5.006 4.350 0.006 0.000 0.290 123 T C -0.605 174.036 174.700 -0.097 0.000 1.052 123 T CA -0.755 61.272 62.100 -0.123 0.000 1.017 123 T CB 2.468 71.288 68.868 -0.081 0.000 1.137 123 T HN 0.623 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.667 118.700 -0.056 0.000 1.763 124 N HA 0.000 4.744 4.740 0.006 0.000 0.220 124 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667