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 3fc8_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 175.012 174.990 0.036 0.000 1.270 10 C CA 0.000 59.038 59.018 0.034 0.000 1.963 10 C CB 0.000 27.769 27.740 0.049 0.000 2.134 11 P HA 0.149 nan 4.420 nan 0.000 0.249 11 P C -0.133 177.169 177.300 0.004 0.000 1.229 11 P CA 0.384 63.544 63.100 0.100 0.000 0.788 11 P CB 0.594 32.461 31.700 0.279 0.000 1.072 12 L N 0.034 121.155 121.223 -0.169 0.000 2.439 12 L HA 0.611 4.959 4.340 0.014 0.000 0.270 12 L C -1.157 175.623 176.870 -0.151 0.000 0.972 12 L CA -0.711 53.985 54.840 -0.240 0.000 0.836 12 L CB 2.111 43.799 42.059 -0.619 0.000 1.255 12 L HN -0.231 nan 8.230 nan 0.000 0.404 13 M N 5.228 124.757 119.600 -0.117 0.000 2.518 13 M HA 0.661 5.149 4.480 0.014 0.000 0.300 13 M C -1.940 174.256 176.300 -0.172 0.000 1.175 13 M CA -0.615 54.577 55.300 -0.181 0.000 0.890 13 M CB 2.304 34.786 32.600 -0.197 0.000 1.710 13 M HN 0.399 nan 8.290 nan 0.000 0.453 14 V N 3.982 123.769 119.914 -0.211 0.000 2.540 14 V HA 0.566 4.694 4.120 0.014 0.000 0.302 14 V C -0.695 175.287 176.094 -0.187 0.000 1.035 14 V CA -0.799 61.403 62.300 -0.164 0.000 0.873 14 V CB 2.178 33.919 31.823 -0.137 0.000 0.992 14 V HN 0.848 nan 8.190 nan 0.000 0.428 15 K N 3.169 123.481 120.400 -0.147 0.000 2.378 15 K HA 0.847 5.175 4.320 0.014 0.000 0.252 15 K C -1.869 174.656 176.600 -0.126 0.000 0.931 15 K CA -0.497 55.708 56.287 -0.137 0.000 0.794 15 K CB 2.290 34.724 32.500 -0.109 0.000 1.181 15 K HN 0.476 nan 8.250 nan 0.000 0.425 16 V N 4.757 124.583 119.914 -0.146 0.000 2.638 16 V HA 0.507 4.635 4.120 0.014 0.000 0.306 16 V C -1.041 174.949 176.094 -0.173 0.000 1.052 16 V CA -1.039 61.154 62.300 -0.178 0.000 0.885 16 V CB 1.599 33.265 31.823 -0.262 0.000 0.999 16 V HN 0.604 nan 8.190 nan 0.000 0.424 17 L N 3.016 124.156 121.223 -0.138 0.000 2.370 17 L HA 0.628 4.976 4.340 0.014 0.000 0.266 17 L C -0.519 176.307 176.870 -0.075 0.000 1.002 17 L CA -0.252 54.535 54.840 -0.087 0.000 0.818 17 L CB 2.001 44.045 42.059 -0.026 0.000 1.325 17 L HN 0.697 nan 8.230 nan 0.000 0.418 18 D N 1.458 121.842 120.400 -0.027 0.000 2.373 18 D HA 0.413 5.061 4.640 0.014 0.000 0.227 18 D C 0.507 176.909 176.300 0.171 0.000 1.091 18 D CA -0.264 53.783 54.000 0.079 0.000 0.840 18 D CB 2.057 42.922 40.800 0.108 0.000 1.060 18 D HN 0.636 nan 8.370 nan 0.000 0.502 19 A N 3.360 126.328 122.820 0.247 0.000 2.208 19 A HA 0.041 4.369 4.320 0.014 0.000 0.209 19 A C 1.843 179.552 177.584 0.208 0.000 1.161 19 A CA 0.387 52.544 52.037 0.199 0.000 0.782 19 A CB 0.187 19.299 19.000 0.186 0.000 0.816 19 A HN 0.483 nan 8.150 nan 0.000 0.477 20 V N -0.490 119.607 119.914 0.305 0.000 2.426 20 V HA -0.076 4.052 4.120 0.014 0.000 0.242 20 V C 2.389 178.597 176.094 0.189 0.000 1.036 20 V CA 1.641 64.090 62.300 0.249 0.000 1.044 20 V CB -0.519 31.513 31.823 0.348 0.000 0.688 20 V HN 0.507 nan 8.190 nan 0.000 0.462 21 R N 0.131 120.754 120.500 0.206 0.000 2.254 21 R HA 0.244 4.592 4.340 0.014 0.000 0.195 21 R C 1.342 177.705 176.300 0.104 0.000 0.957 21 R CA 0.641 56.826 56.100 0.141 0.000 1.024 21 R CB 0.110 30.495 30.300 0.142 0.000 0.952 21 R HN 0.546 nan 8.270 nan 0.000 0.484 22 G N 2.092 110.956 108.800 0.107 0.000 2.351 22 G HA2 -0.273 3.695 3.960 0.014 0.000 0.297 22 G HA3 -0.273 3.695 3.960 0.014 0.000 0.297 22 G C -0.219 174.717 174.900 0.059 0.000 1.054 22 G CA 0.537 45.682 45.100 0.075 0.000 1.123 22 G HN 0.442 nan 8.290 nan 0.000 0.512 23 S N -1.156 114.579 115.700 0.059 0.000 2.596 23 S HA 0.889 5.367 4.470 0.014 0.000 0.270 23 S C -2.929 171.681 174.600 0.016 0.000 1.155 23 S CA -1.126 57.098 58.200 0.040 0.000 0.827 23 S CB 3.119 66.350 63.200 0.053 0.000 1.130 23 S HN 0.274 nan 8.310 nan 0.000 0.467 24 P HA 0.344 nan 4.420 nan 0.000 0.269 24 P C -0.862 176.403 177.300 -0.058 0.000 1.215 24 P CA -0.100 62.977 63.100 -0.037 0.000 0.780 24 P CB 0.228 31.910 31.700 -0.030 0.000 0.898 25 A N 3.661 126.384 122.820 -0.163 0.000 2.260 25 A HA 0.494 4.822 4.320 0.014 0.000 0.312 25 A C -0.005 177.457 177.584 -0.203 0.000 1.321 25 A CA -0.528 51.317 52.037 -0.320 0.000 0.928 25 A CB -0.343 18.179 19.000 -0.796 0.000 1.158 25 A HN 0.319 nan 8.150 nan 0.000 0.542 26 I N 2.276 122.843 120.570 -0.006 0.000 2.428 26 I HA 0.314 4.492 4.170 0.014 0.000 0.296 26 I C 0.373 176.515 176.117 0.042 0.000 0.985 26 I CA -0.359 60.947 61.300 0.010 0.000 1.260 26 I CB 0.704 38.726 38.000 0.036 0.000 1.389 26 I HN 0.761 nan 8.210 nan 0.000 0.484 27 N N 2.097 120.793 118.700 -0.006 0.000 2.776 27 N HA -0.131 4.617 4.740 0.014 0.000 0.250 27 N C -0.533 174.980 175.510 0.004 0.000 1.112 27 N CA 0.364 53.415 53.050 0.003 0.000 0.733 27 N CB -1.137 37.366 38.487 0.027 0.000 1.097 27 N HN 0.347 nan 8.380 nan 0.000 0.558 28 V N 0.703 120.583 119.914 -0.057 0.000 2.461 28 V HA 0.543 4.671 4.120 0.014 0.000 0.275 28 V C 1.122 177.161 176.094 -0.092 0.000 1.047 28 V CA -0.590 61.656 62.300 -0.089 0.000 0.955 28 V CB 1.427 33.099 31.823 -0.251 0.000 0.988 28 V HN 0.362 nan 8.190 nan 0.000 0.471 29 A N 5.450 128.236 122.820 -0.058 0.000 2.450 29 A HA 0.587 4.915 4.320 0.014 0.000 0.255 29 A C -0.345 177.167 177.584 -0.120 0.000 1.096 29 A CA -0.155 51.826 52.037 -0.094 0.000 0.778 29 A CB 0.337 19.329 19.000 -0.014 0.000 1.031 29 A HN 0.714 nan 8.150 nan 0.000 0.494 30 V N 4.873 124.647 119.914 -0.233 0.000 2.531 30 V HA 0.357 4.485 4.120 0.014 0.000 0.301 30 V C -0.560 175.320 176.094 -0.357 0.000 1.034 30 V CA -0.589 61.593 62.300 -0.197 0.000 0.865 30 V CB 1.526 33.250 31.823 -0.166 0.000 0.995 30 V HN 0.950 nan 8.190 nan 0.000 0.424 31 H N 3.125 122.103 119.070 -0.154 0.000 2.489 31 H HA 0.615 5.179 4.556 0.014 0.000 0.343 31 H C -1.029 174.076 175.328 -0.371 0.000 1.086 31 H CA -0.496 55.372 56.048 -0.301 0.000 1.198 31 H CB 2.510 32.078 29.762 -0.322 0.000 1.490 31 H HN 0.399 nan 8.280 nan 0.000 0.504 32 V N 5.014 124.739 119.914 -0.314 0.000 2.459 32 V HA 0.306 4.434 4.120 0.014 0.000 0.295 32 V C -0.431 175.491 176.094 -0.287 0.000 1.029 32 V CA -0.587 61.637 62.300 -0.128 0.000 0.874 32 V CB 0.843 32.759 31.823 0.156 0.000 0.985 32 V HN 0.486 nan 8.190 nan 0.000 0.438 33 F N 3.035 123.091 119.950 0.178 0.000 2.556 33 F HA 0.749 5.284 4.527 0.013 0.000 0.327 33 F C 0.260 176.218 175.800 0.263 0.000 1.059 33 F CA -0.815 57.324 58.000 0.231 0.000 0.953 33 F CB 1.833 40.899 39.000 0.111 0.000 1.227 33 F HN 0.295 nan 8.300 nan 0.000 0.478 34 R N 1.632 122.385 120.500 0.421 0.000 2.575 34 R HA 0.316 4.665 4.340 0.014 0.000 0.293 34 R C -1.056 175.236 176.300 -0.013 0.000 0.983 34 R CA -0.903 55.165 56.100 -0.053 0.000 0.887 34 R CB 1.425 31.479 30.300 -0.410 0.000 1.184 34 R HN 0.514 nan 8.270 nan 0.000 0.445 35 K N 2.478 122.679 120.400 -0.332 0.000 2.412 35 K HA 0.156 4.484 4.320 0.014 0.000 0.284 35 K C -0.247 176.145 176.600 -0.346 0.000 1.046 35 K CA 0.150 56.079 56.287 -0.597 0.000 0.999 35 K CB 1.327 33.359 32.500 -0.780 0.000 0.941 35 K HN 0.677 nan 8.250 nan 0.000 0.474 36 A N 2.711 125.374 122.820 -0.262 0.000 2.246 36 A HA 0.480 4.808 4.320 0.014 0.000 0.291 36 A C 1.379 178.861 177.584 -0.170 0.000 1.103 36 A CA 0.419 52.359 52.037 -0.162 0.000 0.844 36 A CB 0.347 19.293 19.000 -0.091 0.000 1.136 36 A HN 0.766 nan 8.150 nan 0.000 0.500 37 A N 0.346 123.096 122.820 -0.117 0.000 1.915 37 A HA -0.239 4.089 4.320 0.014 0.000 0.220 37 A C 1.347 178.866 177.584 -0.108 0.000 1.198 37 A CA 2.467 54.444 52.037 -0.101 0.000 0.647 37 A CB -1.055 17.904 19.000 -0.068 0.000 0.825 37 A HN 0.952 nan 8.150 nan 0.000 0.456 38 D N -1.913 118.426 120.400 -0.101 0.000 2.358 38 D HA 0.040 4.688 4.640 0.014 0.000 0.241 38 D C 0.446 176.665 176.300 -0.134 0.000 1.094 38 D CA 0.837 54.779 54.000 -0.097 0.000 0.907 38 D CB -0.304 40.454 40.800 -0.071 0.000 0.893 38 D HN 0.419 nan 8.370 nan 0.000 0.528 39 D N -0.743 119.544 120.400 -0.188 0.000 3.046 39 D HA -0.193 4.455 4.640 0.014 0.000 0.210 39 D C -0.338 175.754 176.300 -0.347 0.000 1.124 39 D CA 1.564 55.405 54.000 -0.266 0.000 0.986 39 D CB -1.582 39.100 40.800 -0.196 0.000 1.118 39 D HN 0.550 nan 8.370 nan 0.000 0.416 40 T N -3.068 111.322 114.554 -0.273 0.000 2.918 40 T HA 0.513 4.871 4.350 0.014 0.000 0.283 40 T C 0.288 174.806 174.700 -0.305 0.000 1.001 40 T CA -0.619 61.333 62.100 -0.246 0.000 1.041 40 T CB 0.821 69.634 68.868 -0.091 0.000 1.028 40 T HN 0.218 nan 8.240 nan 0.000 0.511 41 W N 1.533 122.786 121.300 -0.078 0.000 2.416 41 W HA 0.373 5.042 4.660 0.016 0.000 0.318 41 W C 0.554 177.101 176.519 0.046 0.000 1.150 41 W CA -0.668 56.639 57.345 -0.063 0.000 1.392 41 W CB 0.366 29.683 29.460 -0.238 0.000 1.311 41 W HN 0.645 nan 8.180 nan 0.000 0.436 42 E N 4.817 125.227 120.200 0.350 0.000 2.249 42 E HA 0.223 4.581 4.350 0.014 0.000 0.280 42 E C -2.120 174.771 176.600 0.486 0.000 1.016 42 E CA -2.058 54.537 56.400 0.325 0.000 0.830 42 E CB 0.973 30.783 29.700 0.182 0.000 1.081 42 E HN -0.044 nan 8.360 nan 0.000 0.395 43 P HA -0.072 nan 4.420 nan 0.000 0.265 43 P C -0.756 176.667 177.300 0.206 0.000 1.193 43 P CA 0.449 63.699 63.100 0.250 0.000 0.765 43 P CB 0.342 32.143 31.700 0.167 0.000 0.823 44 F N 3.102 123.029 119.950 -0.039 0.000 2.549 44 F HA 0.599 5.134 4.527 0.013 0.000 0.275 44 F C 0.064 175.859 175.800 -0.009 0.000 0.990 44 F CA 0.585 58.611 58.000 0.044 0.000 1.274 44 F CB 0.381 39.485 39.000 0.174 0.000 1.064 44 F HN 0.403 nan 8.300 nan 0.000 0.715 45 A N -0.286 122.464 122.820 -0.117 0.000 2.586 45 A HA 0.649 4.977 4.320 0.014 0.000 0.291 45 A C -1.162 176.309 177.584 -0.190 0.000 1.062 45 A CA 0.052 51.956 52.037 -0.222 0.000 0.666 45 A CB 0.538 19.378 19.000 -0.267 0.000 1.281 45 A HN 0.634 nan 8.150 nan 0.000 0.421 46 S N -0.805 114.768 115.700 -0.213 0.000 2.587 46 S HA 0.960 5.438 4.470 0.014 0.000 0.269 46 S C -0.247 174.205 174.600 -0.246 0.000 1.154 46 S CA 0.086 58.109 58.200 -0.294 0.000 0.824 46 S CB 1.084 64.028 63.200 -0.427 0.000 1.118 46 S HN 2.694 nan 8.310 nan 0.000 0.462 47 G N 0.374 109.007 108.800 -0.277 0.000 2.489 47 G HA2 0.612 4.580 3.960 0.014 0.000 0.305 47 G HA3 0.612 4.580 3.960 0.014 0.000 0.305 47 G C -2.302 172.485 174.900 -0.189 0.000 1.311 47 G CA -0.876 44.108 45.100 -0.194 0.000 0.813 47 G HN 0.744 nan 8.290 nan 0.000 0.480 48 K N 0.328 120.649 120.400 -0.132 0.000 2.422 48 K HA 0.604 4.932 4.320 0.014 0.000 0.251 48 K C 0.002 176.545 176.600 -0.095 0.000 0.933 48 K CA -0.635 55.586 56.287 -0.110 0.000 0.798 48 K CB 2.114 34.567 32.500 -0.078 0.000 1.238 48 K HN 0.808 nan 8.250 nan 0.000 0.428 49 T N -0.634 113.858 114.554 -0.103 0.000 2.926 49 T HA 0.105 4.463 4.350 0.014 0.000 0.307 49 T C 0.757 175.420 174.700 -0.061 0.000 1.059 49 T CA -0.679 61.362 62.100 -0.098 0.000 1.122 49 T CB 0.882 69.673 68.868 -0.128 0.000 0.972 49 T HN 0.556 nan 8.240 nan 0.000 0.545 50 S N 1.674 117.349 115.700 -0.042 0.000 2.652 50 S HA 0.162 4.640 4.470 0.014 0.000 0.267 50 S C 1.499 176.089 174.600 -0.017 0.000 1.201 50 S CA -0.361 57.829 58.200 -0.017 0.000 0.996 50 S CB 0.500 63.706 63.200 0.010 0.000 1.054 50 S HN 0.887 nan 8.310 nan 0.000 0.561 51 E N 0.750 120.947 120.200 -0.005 0.000 2.267 51 E HA -0.163 4.195 4.350 0.014 0.000 0.197 51 E C 1.613 178.211 176.600 -0.004 0.000 0.998 51 E CA 1.595 57.994 56.400 -0.002 0.000 0.830 51 E CB -0.819 28.882 29.700 0.001 0.000 0.751 51 E HN 0.685 nan 8.360 nan 0.000 0.491 52 S N -0.575 115.124 115.700 -0.002 0.000 2.575 52 S HA 0.337 4.815 4.470 0.014 0.000 0.215 52 S C 1.540 176.126 174.600 -0.024 0.000 0.966 52 S CA 0.381 58.580 58.200 -0.001 0.000 0.911 52 S CB 0.001 63.213 63.200 0.020 0.000 0.780 52 S HN 0.523 nan 8.310 nan 0.000 0.514 53 G N 0.463 109.236 108.800 -0.045 0.000 2.148 53 G HA2 -0.241 3.727 3.960 0.014 0.000 0.254 53 G HA3 -0.241 3.727 3.960 0.014 0.000 0.254 53 G C -0.280 174.556 174.900 -0.107 0.000 0.981 53 G CA 0.312 45.360 45.100 -0.087 0.000 0.670 53 G HN 0.624 nan 8.290 nan 0.000 0.528 54 E N -0.955 119.192 120.200 -0.089 0.000 2.202 54 E HA 0.698 5.056 4.350 0.014 0.000 0.272 54 E C -0.783 175.707 176.600 -0.182 0.000 0.951 54 E CA -1.038 55.264 56.400 -0.164 0.000 0.813 54 E CB 2.090 31.704 29.700 -0.143 0.000 1.151 54 E HN 0.186 nan 8.360 nan 0.000 0.398 55 L N 3.022 124.062 121.223 -0.304 0.000 2.415 55 L HA 0.357 4.705 4.340 0.014 0.000 0.268 55 L C -1.581 175.099 176.870 -0.316 0.000 0.984 55 L CA -0.259 54.449 54.840 -0.220 0.000 0.853 55 L CB 0.470 42.425 42.059 -0.173 0.000 1.215 55 L HN 0.568 nan 8.230 nan 0.000 0.419 56 H N 2.584 121.612 119.070 -0.070 0.000 2.615 56 H HA 0.750 5.313 4.556 0.012 0.000 0.346 56 H C 0.967 176.251 175.328 -0.073 0.000 1.200 56 H CA -0.046 55.962 56.048 -0.067 0.000 1.264 56 H CB 1.591 31.321 29.762 -0.053 0.000 1.699 56 H HN 0.733 nan 8.280 nan 0.000 0.567 57 G N 0.136 108.976 108.800 0.067 0.000 2.143 57 G HA2 -0.290 3.678 3.960 0.014 0.000 0.248 57 G HA3 -0.290 3.678 3.960 0.014 0.000 0.248 57 G C 0.920 175.789 174.900 -0.053 0.000 0.991 57 G CA 0.545 45.645 45.100 -0.000 0.000 0.689 57 G HN 0.541 nan 8.290 nan 0.000 0.522 58 L N -0.918 120.259 121.223 -0.077 0.000 2.083 58 L HA 0.148 4.497 4.340 0.014 0.000 0.209 58 L C 1.739 178.528 176.870 -0.134 0.000 1.083 58 L CA 2.060 56.832 54.840 -0.113 0.000 0.752 58 L CB -0.073 41.918 42.059 -0.112 0.000 0.899 58 L HN 0.486 nan 8.230 nan 0.000 0.433 59 T N -2.403 112.090 114.554 -0.102 0.000 2.731 59 T HA 0.432 4.790 4.350 0.014 0.000 0.300 59 T C -0.890 173.806 174.700 -0.006 0.000 1.283 59 T CA -0.208 61.850 62.100 -0.069 0.000 1.005 59 T CB 1.686 70.585 68.868 0.053 0.000 1.420 59 T HN 0.149 nan 8.240 nan 0.000 0.503 60 T N -0.858 113.736 114.554 0.066 0.000 2.930 60 T HA 0.547 4.905 4.350 0.014 0.000 0.290 60 T C 0.855 175.662 174.700 0.179 0.000 1.052 60 T CA -0.676 61.476 62.100 0.088 0.000 1.017 60 T CB 1.652 70.559 68.868 0.065 0.000 1.137 60 T HN 0.633 nan 8.240 nan 0.000 0.511 61 E N 0.278 120.573 120.200 0.158 0.000 2.160 61 E HA -0.179 4.179 4.350 0.014 0.000 0.195 61 E C 1.854 178.568 176.600 0.189 0.000 0.991 61 E CA 1.445 57.962 56.400 0.195 0.000 0.810 61 E CB 0.036 29.816 29.700 0.134 0.000 0.742 61 E HN 0.716 nan 8.360 nan 0.000 0.466 62 E N 0.436 120.724 120.200 0.146 0.000 2.072 62 E HA -0.163 4.195 4.350 0.014 0.000 0.191 62 E C 1.981 178.686 176.600 0.175 0.000 0.985 62 E CA 0.750 57.228 56.400 0.129 0.000 0.801 62 E CB 0.080 29.834 29.700 0.089 0.000 0.750 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 E N 0.126 120.458 120.200 0.220 0.000 2.216 63 E HA -0.078 4.280 4.350 0.014 0.000 0.192 63 E C 0.507 177.441 176.600 0.557 0.000 0.988 63 E CA 0.177 56.760 56.400 0.304 0.000 0.834 63 E CB -0.044 29.768 29.700 0.188 0.000 0.772 63 E HN 0.087 nan 8.360 nan 0.000 0.479 64 F N 3.327 123.475 119.950 0.329 0.000 2.661 64 F HA 0.085 4.621 4.527 0.015 0.000 0.356 64 F C 0.382 176.269 175.800 0.146 0.000 1.244 64 F CA -1.274 56.886 58.000 0.266 0.000 1.290 64 F CB -0.551 38.542 39.000 0.155 0.000 1.677 64 F HN -0.336 nan 8.300 nan 0.000 0.649 65 V N 0.753 120.715 119.914 0.080 0.000 3.441 65 V HA 0.391 4.519 4.120 0.014 0.000 0.300 65 V C 0.450 176.457 176.094 -0.145 0.000 1.062 65 V CA -1.128 61.157 62.300 -0.025 0.000 1.064 65 V CB 0.493 32.349 31.823 0.055 0.000 1.197 65 V HN 0.436 nan 8.190 nan 0.000 0.451 66 E N 0.550 120.690 120.200 -0.099 0.000 2.437 66 E HA 0.482 4.840 4.350 0.014 0.000 0.263 66 E C 0.302 176.848 176.600 -0.091 0.000 1.030 66 E CA 0.975 57.321 56.400 -0.090 0.000 0.934 66 E CB 0.514 30.181 29.700 -0.055 0.000 0.943 66 E HN 1.222 nan 8.360 nan 0.000 0.444 67 G N 1.172 109.913 108.800 -0.098 0.000 2.320 67 G HA2 0.236 4.204 3.960 0.014 0.000 0.297 67 G HA3 0.236 4.204 3.960 0.014 0.000 0.297 67 G C -1.460 173.261 174.900 -0.298 0.000 1.344 67 G CA -1.088 43.846 45.100 -0.277 0.000 0.851 67 G HN 0.380 nan 8.290 nan 0.000 0.567 68 I N 0.756 121.072 120.570 -0.424 0.000 2.339 68 I HA 0.483 4.661 4.170 0.014 0.000 0.290 68 I C -0.879 175.017 176.117 -0.369 0.000 0.994 68 I CA -0.644 60.490 61.300 -0.278 0.000 1.191 68 I CB 1.290 39.183 38.000 -0.178 0.000 1.343 68 I HN 0.408 nan 8.210 nan 0.000 0.458 69 Y N 5.054 125.165 120.300 -0.315 0.000 2.468 69 Y HA 0.500 5.059 4.550 0.014 0.000 0.342 69 Y C -0.025 175.735 175.900 -0.234 0.000 1.021 69 Y CA -0.789 57.128 58.100 -0.305 0.000 1.079 69 Y CB 1.977 39.984 38.460 -0.754 0.000 1.226 69 Y HN 0.377 nan 8.280 nan 0.000 0.460 70 K N 2.220 122.613 120.400 -0.011 0.000 2.463 70 K HA 0.643 4.971 4.320 0.014 0.000 0.255 70 K C -2.079 174.551 176.600 0.049 0.000 0.942 70 K CA -0.572 55.612 56.287 -0.171 0.000 0.814 70 K CB 1.356 33.343 32.500 -0.856 0.000 1.122 70 K HN 0.535 nan 8.250 nan 0.000 0.425 71 V N 4.323 124.307 119.914 0.117 0.000 2.333 71 V HA 0.229 4.358 4.120 0.014 0.000 0.274 71 V C -0.232 175.896 176.094 0.058 0.000 1.028 71 V CA -0.614 61.752 62.300 0.110 0.000 0.851 71 V CB 1.069 32.983 31.823 0.152 0.000 1.000 71 V HN 0.803 nan 8.190 nan 0.000 0.456 72 E N 5.702 125.932 120.200 0.050 0.000 2.133 72 E HA 0.530 4.888 4.350 0.014 0.000 0.274 72 E C -1.206 175.394 176.600 -0.001 0.000 0.930 72 E CA -0.621 55.784 56.400 0.008 0.000 0.770 72 E CB 1.277 30.963 29.700 -0.023 0.000 1.104 72 E HN 0.661 nan 8.360 nan 0.000 0.403 73 I N 4.157 124.711 120.570 -0.027 0.000 2.355 73 I HA 0.152 4.330 4.170 0.014 0.000 0.288 73 I C -0.560 175.554 176.117 -0.004 0.000 0.999 73 I CA -0.831 60.435 61.300 -0.056 0.000 1.163 73 I CB 1.436 39.355 38.000 -0.134 0.000 1.316 73 I HN 0.427 nan 8.210 nan 0.000 0.454 74 D N 5.290 125.703 120.400 0.023 0.000 2.551 74 D HA 0.024 4.672 4.640 0.014 0.000 0.223 74 D C 1.617 177.959 176.300 0.069 0.000 1.144 74 D CA 0.100 54.151 54.000 0.084 0.000 1.025 74 D CB 0.659 41.523 40.800 0.107 0.000 1.085 74 D HN 0.624 nan 8.370 nan 0.000 0.506 75 T N -1.527 113.074 114.554 0.078 0.000 2.857 75 T HA -0.163 4.195 4.350 0.014 0.000 0.266 75 T C 1.753 176.596 174.700 0.238 0.000 1.048 75 T CA 0.605 62.756 62.100 0.086 0.000 1.139 75 T CB 0.232 69.180 68.868 0.133 0.000 0.874 75 T HN 0.198 nan 8.240 nan 0.000 0.455 76 K N 1.088 121.635 120.400 0.246 0.000 2.009 76 K HA -0.114 4.214 4.320 0.014 0.000 0.210 76 K C 2.605 179.324 176.600 0.199 0.000 1.049 76 K CA 1.645 58.080 56.287 0.247 0.000 0.929 76 K CB -0.442 32.148 32.500 0.151 0.000 0.714 76 K HN 0.340 nan 8.250 nan 0.000 0.440 77 S N 0.092 115.878 115.700 0.144 0.000 2.374 77 S HA -0.206 4.272 4.470 0.014 0.000 0.227 77 S C 1.621 176.273 174.600 0.088 0.000 1.037 77 S CA 1.572 59.834 58.200 0.103 0.000 1.024 77 S CB -0.526 62.727 63.200 0.088 0.000 0.861 77 S HN 0.452 nan 8.310 nan 0.000 0.456 78 Y N 0.649 120.913 120.300 -0.060 0.000 2.114 78 Y HA -0.191 4.364 4.550 0.007 0.000 0.284 78 Y C 1.939 177.756 175.900 -0.138 0.000 1.143 78 Y CA 1.409 59.401 58.100 -0.180 0.000 1.135 78 Y CB -0.625 37.611 38.460 -0.374 0.000 0.980 78 Y HN 0.287 nan 8.280 nan 0.000 0.499 79 W N 0.872 122.192 121.300 0.033 0.000 2.388 79 W HA -0.122 4.545 4.660 0.012 0.000 0.294 79 W C 2.429 178.900 176.519 -0.079 0.000 1.212 79 W CA 1.183 58.497 57.345 -0.050 0.000 1.271 79 W CB -0.151 29.362 29.460 0.088 0.000 1.126 79 W HN -0.083 nan 8.180 nan 0.000 0.535 80 K N 0.148 120.661 120.400 0.188 0.000 2.057 80 K HA -0.151 4.177 4.320 0.014 0.000 0.207 80 K C 2.209 178.825 176.600 0.027 0.000 1.049 80 K CA 1.434 57.779 56.287 0.097 0.000 0.931 80 K CB -0.565 31.985 32.500 0.083 0.000 0.714 80 K HN 0.109 nan 8.250 nan 0.000 0.440 81 A N 0.977 123.778 122.820 -0.031 0.000 2.070 81 A HA -0.087 4.241 4.320 0.014 0.000 0.220 81 A C 1.716 179.240 177.584 -0.100 0.000 1.159 81 A CA 1.118 53.111 52.037 -0.074 0.000 0.656 81 A CB -0.328 18.608 19.000 -0.106 0.000 0.800 81 A HN 0.195 nan 8.150 nan 0.000 0.453 82 L N -1.119 120.032 121.223 -0.120 0.000 2.685 82 L HA 0.253 4.601 4.340 0.014 0.000 0.233 82 L C 1.474 178.359 176.870 0.024 0.000 1.173 82 L CA 0.356 55.151 54.840 -0.074 0.000 0.961 82 L CB -0.146 41.843 42.059 -0.117 0.000 1.217 82 L HN 0.525 nan 8.230 nan 0.000 0.478 83 G N 1.070 109.889 108.800 0.031 0.000 2.153 83 G HA2 -0.292 3.676 3.960 0.014 0.000 0.252 83 G HA3 -0.292 3.676 3.960 0.014 0.000 0.252 83 G C 0.132 175.072 174.900 0.068 0.000 0.994 83 G CA 0.132 45.258 45.100 0.044 0.000 0.698 83 G HN 0.354 nan 8.290 nan 0.000 0.521 84 I N 0.595 121.231 120.570 0.111 0.000 2.441 84 I HA 0.466 4.644 4.170 0.014 0.000 0.295 84 I C 0.408 176.587 176.117 0.103 0.000 0.994 84 I CA -0.698 60.667 61.300 0.108 0.000 1.144 84 I CB 2.106 40.194 38.000 0.147 0.000 1.314 84 I HN 0.099 nan 8.210 nan 0.000 0.445 85 S N 8.077 123.809 115.700 0.055 0.000 2.466 85 S HA 0.454 4.933 4.470 0.014 0.000 0.313 85 S C -2.023 172.567 174.600 -0.017 0.000 1.078 85 S CA -1.236 56.989 58.200 0.042 0.000 1.115 85 S CB 0.053 63.279 63.200 0.043 0.000 1.006 85 S HN 0.405 nan 8.310 nan 0.000 0.487 86 P HA 0.317 nan 4.420 nan 0.000 0.287 86 P C 0.477 177.598 177.300 -0.298 0.000 1.296 86 P CA -0.748 62.220 63.100 -0.220 0.000 0.811 86 P CB 0.599 32.239 31.700 -0.100 0.000 1.211 87 F N 0.062 119.573 119.950 -0.731 0.000 2.149 87 F HA 0.031 4.565 4.527 0.012 0.000 0.294 87 F C 0.973 176.500 175.800 -0.454 0.000 1.095 87 F CA 1.042 58.579 58.000 -0.771 0.000 1.276 87 F CB -0.642 37.682 39.000 -1.126 0.000 1.023 87 F HN 0.275 nan 8.300 nan 0.000 0.480 88 H N 0.358 119.365 119.070 -0.105 0.000 2.511 88 H HA 0.176 4.739 4.556 0.013 0.000 0.346 88 H C 1.232 176.478 175.328 -0.137 0.000 1.128 88 H CA -0.227 55.745 56.048 -0.126 0.000 1.342 88 H CB 0.814 30.651 29.762 0.125 0.000 1.470 88 H HN 0.036 nan 8.280 nan 0.000 0.546 89 E N 1.718 121.837 120.200 -0.135 0.000 2.106 89 E HA -0.075 4.283 4.350 0.014 0.000 0.192 89 E C 0.366 176.952 176.600 -0.024 0.000 0.984 89 E CA 1.208 57.529 56.400 -0.131 0.000 0.806 89 E CB 0.143 29.686 29.700 -0.261 0.000 0.750 89 E HN 0.736 nan 8.360 nan 0.000 0.458 90 H N -2.946 116.162 119.070 0.064 0.000 2.887 90 H HA 0.643 5.207 4.556 0.012 0.000 0.290 90 H C -1.241 174.000 175.328 -0.145 0.000 1.429 90 H CA -0.804 55.235 56.048 -0.015 0.000 1.137 90 H CB 0.782 30.530 29.762 -0.023 0.000 1.824 90 H HN -0.039 nan 8.280 nan 0.000 0.520 91 A N 0.950 123.654 122.820 -0.192 0.000 2.330 91 A HA 0.595 4.923 4.320 0.014 0.000 0.327 91 A C -0.985 176.487 177.584 -0.186 0.000 1.155 91 A CA -0.631 50.990 52.037 -0.694 0.000 0.803 91 A CB 1.044 19.285 19.000 -1.265 0.000 1.208 91 A HN 0.562 nan 8.150 nan 0.000 0.477 92 E N 0.676 120.865 120.200 -0.018 0.000 2.234 92 E HA 0.564 4.922 4.350 0.014 0.000 0.266 92 E C -1.246 175.430 176.600 0.125 0.000 0.877 92 E CA -0.592 55.859 56.400 0.086 0.000 0.758 92 E CB 2.107 31.880 29.700 0.122 0.000 1.170 92 E HN 0.260 nan 8.360 nan 0.000 0.415 93 V N 2.861 122.850 119.914 0.126 0.000 2.376 93 V HA 0.432 4.561 4.120 0.014 0.000 0.287 93 V C -0.737 175.523 176.094 0.277 0.000 1.015 93 V CA -0.866 61.555 62.300 0.202 0.000 0.834 93 V CB 1.569 33.502 31.823 0.185 0.000 1.001 93 V HN 0.494 nan 8.190 nan 0.000 0.428 94 V N 6.709 126.785 119.914 0.269 0.000 2.417 94 V HA 0.728 4.856 4.120 0.014 0.000 0.291 94 V C -0.517 175.793 176.094 0.360 0.000 1.024 94 V CA -0.495 61.952 62.300 0.246 0.000 0.861 94 V CB 1.209 33.141 31.823 0.182 0.000 0.985 94 V HN 0.820 nan 8.190 nan 0.000 0.436 95 F N 1.094 121.139 119.950 0.159 0.000 2.654 95 F HA 0.707 5.242 4.527 0.013 0.000 0.308 95 F C -0.373 175.507 175.800 0.134 0.000 1.108 95 F CA -0.912 57.163 58.000 0.125 0.000 0.957 95 F CB 1.173 40.228 39.000 0.091 0.000 1.309 95 F HN 0.236 nan 8.300 nan 0.000 0.446 96 T N 2.429 117.095 114.554 0.186 0.000 2.832 96 T HA 0.677 5.035 4.350 0.014 0.000 0.296 96 T C -0.021 174.795 174.700 0.192 0.000 0.968 96 T CA 0.091 62.245 62.100 0.091 0.000 1.107 96 T CB 0.906 69.824 68.868 0.084 0.000 0.916 96 T HN 0.921 nan 8.240 nan 0.000 0.517 97 A N 3.437 126.283 122.820 0.044 0.000 2.337 97 A HA 0.678 5.006 4.320 0.014 0.000 0.331 97 A C 0.676 178.243 177.584 -0.028 0.000 1.137 97 A CA -0.853 51.155 52.037 -0.049 0.000 0.807 97 A CB 0.416 19.091 19.000 -0.540 0.000 1.250 97 A HN 0.841 nan 8.150 nan 0.000 0.468 98 N N 0.365 119.142 118.700 0.129 0.000 2.741 98 N HA -0.200 4.548 4.740 0.014 0.000 0.251 98 N C 0.287 175.826 175.510 0.048 0.000 1.112 98 N CA 1.376 54.470 53.050 0.074 0.000 0.750 98 N CB -0.779 37.662 38.487 -0.077 0.000 1.119 98 N HN 0.870 nan 8.380 nan 0.000 0.561 99 D N 0.073 120.517 120.400 0.073 0.000 2.264 99 D HA 0.043 4.691 4.640 0.014 0.000 0.208 99 D C 0.265 176.592 176.300 0.045 0.000 0.966 99 D CA 1.185 55.214 54.000 0.048 0.000 0.864 99 D CB 0.110 40.947 40.800 0.062 0.000 0.933 99 D HN 0.328 nan 8.370 nan 0.000 0.499 100 S N -0.470 115.266 115.700 0.059 0.000 2.751 100 S HA 0.592 5.070 4.470 0.014 0.000 0.247 100 S C 0.127 174.749 174.600 0.037 0.000 1.103 100 S CA -0.183 58.042 58.200 0.043 0.000 1.090 100 S CB 0.935 64.161 63.200 0.044 0.000 0.928 100 S HN 0.476 nan 8.310 nan 0.000 0.502 101 G N 2.983 111.805 108.800 0.037 0.000 2.662 101 G HA2 -0.061 3.907 3.960 0.014 0.000 0.686 101 G HA3 -0.061 3.907 3.960 0.014 0.000 0.686 101 G C -3.503 171.428 174.900 0.052 0.000 1.271 101 G CA -1.274 43.846 45.100 0.035 0.000 0.816 101 G HN 0.119 nan 8.290 nan 0.000 0.608 102 P HA 0.457 nan 4.420 nan 0.000 0.281 102 P C -0.372 176.971 177.300 0.071 0.000 1.252 102 P CA -0.050 63.101 63.100 0.085 0.000 0.778 102 P CB 1.119 32.869 31.700 0.082 0.000 0.895 103 R N 2.601 123.159 120.500 0.096 0.000 2.950 103 R HA 0.536 4.884 4.340 0.014 0.000 0.253 103 R C 0.290 176.575 176.300 -0.024 0.000 1.168 103 R CA -1.073 54.983 56.100 -0.073 0.000 1.014 103 R CB 1.545 31.640 30.300 -0.342 0.000 1.228 103 R HN 0.503 nan 8.270 nan 0.000 0.487 104 R N 0.798 121.208 120.500 -0.150 0.000 2.393 104 R HA 0.421 4.770 4.340 0.014 0.000 0.310 104 R C -0.917 175.253 176.300 -0.217 0.000 0.968 104 R CA -0.491 55.580 56.100 -0.048 0.000 0.867 104 R CB 1.003 31.289 30.300 -0.023 0.000 1.124 104 R HN 0.428 nan 8.270 nan 0.000 0.450 105 Y N 0.501 120.814 120.300 0.021 0.000 2.341 105 Y HA 0.278 4.836 4.550 0.013 0.000 0.338 105 Y C 0.224 176.064 175.900 -0.101 0.000 0.965 105 Y CA -0.650 57.419 58.100 -0.050 0.000 1.108 105 Y CB 2.392 40.822 38.460 -0.050 0.000 1.180 105 Y HN 0.423 nan 8.280 nan 0.000 0.458 106 T N 5.389 119.946 114.554 0.005 0.000 2.758 106 T HA 0.485 4.843 4.350 0.014 0.000 0.285 106 T C -0.476 174.187 174.700 -0.062 0.000 0.981 106 T CA -0.478 61.597 62.100 -0.041 0.000 0.965 106 T CB 0.298 69.137 68.868 -0.048 0.000 0.927 106 T HN 0.254 nan 8.240 nan 0.000 0.448 107 I N 3.399 123.920 120.570 -0.082 0.000 2.339 107 I HA 0.613 4.791 4.170 0.014 0.000 0.290 107 I C 0.292 176.366 176.117 -0.073 0.000 0.994 107 I CA -0.970 60.276 61.300 -0.091 0.000 1.191 107 I CB 0.827 38.769 38.000 -0.097 0.000 1.343 107 I HN 0.658 nan 8.210 nan 0.000 0.458 108 A N 5.488 128.277 122.820 -0.053 0.000 2.350 108 A HA 0.944 5.273 4.320 0.014 0.000 0.324 108 A C -0.599 176.971 177.584 -0.022 0.000 1.118 108 A CA -0.550 51.458 52.037 -0.047 0.000 0.783 108 A CB 1.655 20.633 19.000 -0.036 0.000 1.236 108 A HN 0.790 nan 8.150 nan 0.000 0.457 109 A N 1.352 124.152 122.820 -0.034 0.000 2.374 109 A HA 0.659 4.987 4.320 0.014 0.000 0.305 109 A C -1.265 176.320 177.584 0.002 0.000 1.053 109 A CA -0.420 51.617 52.037 -0.000 0.000 0.726 109 A CB 1.098 20.061 19.000 -0.062 0.000 1.229 109 A HN 1.606 nan 8.150 nan 0.000 0.431 110 L N 3.505 124.770 121.223 0.069 0.000 2.287 110 L HA 0.674 5.022 4.340 0.014 0.000 0.287 110 L C -1.195 175.773 176.870 0.163 0.000 1.022 110 L CA -0.212 54.678 54.840 0.082 0.000 0.814 110 L CB 0.802 42.910 42.059 0.082 0.000 1.217 110 L HN 0.604 nan 8.230 nan 0.000 0.420 111 L N 4.691 126.024 121.223 0.183 0.000 2.307 111 L HA 0.666 5.014 4.340 0.014 0.000 0.284 111 L C -0.089 177.137 176.870 0.594 0.000 1.023 111 L CA -0.375 54.685 54.840 0.368 0.000 0.810 111 L CB 1.647 43.862 42.059 0.260 0.000 1.231 111 L HN 0.647 nan 8.230 nan 0.000 0.423 112 S N 2.142 118.164 115.700 0.536 0.000 2.634 112 S HA 0.461 4.940 4.470 0.014 0.000 0.296 112 S C -2.045 172.537 174.600 -0.029 0.000 1.104 112 S CA -1.060 57.325 58.200 0.308 0.000 0.920 112 S CB 2.335 65.637 63.200 0.169 0.000 1.111 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 P HA -0.073 nan 4.420 nan 0.000 0.216 113 P C 0.058 177.261 177.300 -0.160 0.000 1.150 113 P CA 1.434 64.113 63.100 -0.701 0.000 0.843 113 P CB 0.047 31.477 31.700 -0.449 0.000 0.787 114 Y N -1.416 118.852 120.300 -0.053 0.000 2.660 114 Y HA 0.335 4.892 4.550 0.012 0.000 0.254 114 Y C 0.703 176.707 175.900 0.173 0.000 1.176 114 Y CA -0.211 57.902 58.100 0.022 0.000 1.195 114 Y CB 0.243 38.619 38.460 -0.139 0.000 1.190 114 Y HN -0.098 nan 8.280 nan 0.000 0.535 115 S N -0.428 115.497 115.700 0.375 0.000 2.552 115 S HA 0.687 5.165 4.470 0.014 0.000 0.272 115 S C -1.482 173.289 174.600 0.285 0.000 1.150 115 S CA -0.704 57.666 58.200 0.283 0.000 0.849 115 S CB 1.423 64.707 63.200 0.140 0.000 1.113 115 S HN 0.217 nan 8.310 nan 0.000 0.458 116 Y N -0.980 119.344 120.300 0.040 0.000 2.571 116 Y HA 0.865 5.423 4.550 0.013 0.000 0.341 116 Y C -1.134 174.772 175.900 0.011 0.000 1.076 116 Y CA -0.921 57.192 58.100 0.023 0.000 1.029 116 Y CB 1.304 39.745 38.460 -0.032 0.000 1.308 116 Y HN 0.680 nan 8.280 nan 0.000 0.461 117 S N 1.537 117.355 115.700 0.196 0.000 2.532 117 S HA 0.664 5.143 4.470 0.014 0.000 0.299 117 S C -1.013 173.693 174.600 0.176 0.000 1.105 117 S CA -0.722 57.536 58.200 0.098 0.000 1.018 117 S CB 1.775 65.010 63.200 0.059 0.000 1.021 117 S HN 0.847 nan 8.310 nan 0.000 0.483 118 T N 1.453 116.097 114.554 0.150 0.000 2.876 118 T HA 0.737 5.095 4.350 0.014 0.000 0.289 118 T C -0.717 174.020 174.700 0.062 0.000 1.014 118 T CA -0.266 61.910 62.100 0.127 0.000 0.986 118 T CB 1.764 70.742 68.868 0.184 0.000 1.021 118 T HN 0.549 nan 8.240 nan 0.000 0.458 119 T N 1.605 116.176 114.554 0.028 0.000 2.865 119 T HA 0.802 5.160 4.350 0.014 0.000 0.294 119 T C -1.614 173.072 174.700 -0.023 0.000 1.119 119 T CA -0.362 61.742 62.100 0.006 0.000 1.007 119 T CB 1.378 70.249 68.868 0.004 0.000 1.225 119 T HN 0.970 nan 8.240 nan 0.000 0.515 120 A N 1.865 124.665 122.820 -0.034 0.000 2.356 120 A HA 0.751 5.080 4.320 0.014 0.000 0.310 120 A C -1.165 176.391 177.584 -0.046 0.000 1.075 120 A CA -0.525 51.475 52.037 -0.061 0.000 0.746 120 A CB 1.537 20.482 19.000 -0.092 0.000 1.221 120 A HN 0.684 nan 8.150 nan 0.000 0.443 121 V N 2.961 122.843 119.914 -0.054 0.000 2.347 121 V HA 0.447 4.575 4.120 0.014 0.000 0.280 121 V C -0.492 175.541 176.094 -0.102 0.000 1.021 121 V CA -0.396 61.868 62.300 -0.061 0.000 0.847 121 V CB 1.371 33.164 31.823 -0.049 0.000 0.990 121 V HN 0.635 nan 8.190 nan 0.000 0.444 122 V N 4.777 124.609 119.914 -0.137 0.000 2.407 122 V HA 0.582 4.710 4.120 0.014 0.000 0.291 122 V C 0.206 176.179 176.094 -0.202 0.000 1.018 122 V CA -0.393 61.744 62.300 -0.271 0.000 0.842 122 V CB 1.939 33.579 31.823 -0.305 0.000 0.996 122 V HN 0.991 nan 8.190 nan 0.000 0.426 123 T N 0.997 115.430 114.554 -0.200 0.000 2.885 123 T HA 0.507 4.865 4.350 0.014 0.000 0.285 123 T C -0.220 174.409 174.700 -0.119 0.000 1.019 123 T CA -0.758 61.269 62.100 -0.123 0.000 1.010 123 T CB 2.118 70.939 68.868 -0.079 0.000 1.022 123 T HN 0.439 nan 8.240 nan 0.000 0.466 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.748 4.740 0.014 0.000 0.220 124 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 124 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667