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 1dvt_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 174.996 174.990 0.011 0.000 1.270 10 C CA 0.000 59.029 59.018 0.018 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.128 nan 4.420 nan 0.000 0.236 11 P C 0.008 177.294 177.300 -0.024 0.000 1.177 11 P CA 0.476 63.608 63.100 0.053 0.000 0.773 11 P CB 0.538 32.341 31.700 0.171 0.000 0.878 12 L N 0.204 121.313 121.223 -0.191 0.000 2.441 12 L HA 0.581 4.920 4.340 -0.003 0.000 0.270 12 L C -1.021 175.758 176.870 -0.151 0.000 0.973 12 L CA -0.687 54.022 54.840 -0.219 0.000 0.842 12 L CB 1.908 43.656 42.059 -0.518 0.000 1.239 12 L HN -0.218 nan 8.230 nan 0.000 0.406 13 M N 5.085 124.614 119.600 -0.119 0.000 2.457 13 M HA 0.638 5.116 4.480 -0.003 0.000 0.300 13 M C -1.835 174.359 176.300 -0.176 0.000 1.141 13 M CA -0.604 54.579 55.300 -0.194 0.000 0.901 13 M CB 2.305 34.788 32.600 -0.196 0.000 1.687 13 M HN 0.346 nan 8.290 nan 0.000 0.449 14 V N 3.924 123.707 119.914 -0.218 0.000 2.588 14 V HA 0.557 4.675 4.120 -0.003 0.000 0.304 14 V C -0.723 175.264 176.094 -0.179 0.000 1.042 14 V CA -0.834 61.368 62.300 -0.164 0.000 0.877 14 V CB 2.262 34.003 31.823 -0.136 0.000 0.996 14 V HN 0.828 nan 8.190 nan 0.000 0.425 15 K N 3.118 123.436 120.400 -0.136 0.000 2.397 15 K HA 0.811 5.130 4.320 -0.003 0.000 0.253 15 K C -1.768 174.769 176.600 -0.105 0.000 0.932 15 K CA -0.473 55.743 56.287 -0.118 0.000 0.795 15 K CB 2.171 34.617 32.500 -0.092 0.000 1.159 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.526 125.368 119.914 -0.120 0.000 2.531 16 V HA 0.485 4.603 4.120 -0.003 0.000 0.301 16 V C -0.543 175.470 176.094 -0.136 0.000 1.034 16 V CA -0.895 61.318 62.300 -0.145 0.000 0.865 16 V CB 1.421 33.111 31.823 -0.221 0.000 0.995 16 V HN 0.680 nan 8.190 nan 0.000 0.424 17 L N 2.959 124.126 121.223 -0.095 0.000 2.333 17 L HA 0.655 4.993 4.340 -0.003 0.000 0.269 17 L C -0.629 176.222 176.870 -0.031 0.000 1.010 17 L CA -0.607 54.201 54.840 -0.053 0.000 0.818 17 L CB 2.215 44.272 42.059 -0.004 0.000 1.306 17 L HN 0.563 nan 8.230 nan 0.000 0.430 18 D N 1.055 121.465 120.400 0.018 0.000 2.373 18 D HA 0.340 4.979 4.640 -0.003 0.000 0.227 18 D C 0.372 176.788 176.300 0.193 0.000 1.091 18 D CA -0.296 53.783 54.000 0.132 0.000 0.840 18 D CB 2.217 43.111 40.800 0.157 0.000 1.060 18 D HN 0.617 nan 8.370 nan 0.000 0.502 19 A N 3.337 126.309 122.820 0.254 0.000 2.167 19 A HA 0.027 4.345 4.320 -0.003 0.000 0.214 19 A C 1.866 179.569 177.584 0.199 0.000 1.151 19 A CA 0.434 52.587 52.037 0.194 0.000 0.735 19 A CB 0.186 19.291 19.000 0.174 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.654 119.436 119.914 0.294 0.000 2.599 20 V HA -0.058 4.060 4.120 -0.003 0.000 0.245 20 V C 2.236 178.445 176.094 0.191 0.000 1.046 20 V CA 1.702 64.148 62.300 0.243 0.000 1.065 20 V CB -0.493 31.535 31.823 0.341 0.000 0.703 20 V HN 0.528 nan 8.190 nan 0.000 0.464 21 R N -0.010 120.612 120.500 0.204 0.000 2.365 21 R HA 0.354 4.693 4.340 -0.003 0.000 0.223 21 R C 1.329 177.691 176.300 0.104 0.000 0.899 21 R CA 0.602 56.786 56.100 0.140 0.000 1.059 21 R CB 0.553 30.937 30.300 0.139 0.000 1.086 21 R HN 0.467 nan 8.270 nan 0.000 0.522 22 G N 1.825 110.689 108.800 0.106 0.000 2.314 22 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.292 22 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.292 22 G C -0.149 174.789 174.900 0.063 0.000 1.059 22 G CA 0.571 45.716 45.100 0.076 0.000 0.982 22 G HN 0.447 nan 8.290 nan 0.000 0.505 23 S N -1.901 113.840 115.700 0.069 0.000 2.671 23 S HA 0.876 5.344 4.470 -0.003 0.000 0.277 23 S C -3.240 171.380 174.600 0.034 0.000 1.165 23 S CA -1.496 56.734 58.200 0.050 0.000 0.822 23 S CB 2.796 66.030 63.200 0.056 0.000 1.150 23 S HN 0.079 nan 8.310 nan 0.000 0.479 24 P HA 0.419 nan 4.420 nan 0.000 0.272 24 P C -1.119 176.160 177.300 -0.036 0.000 1.223 24 P CA -0.242 62.847 63.100 -0.018 0.000 0.784 24 P CB 0.371 32.064 31.700 -0.013 0.000 0.923 25 A N 3.687 126.424 122.820 -0.138 0.000 2.316 25 A HA 0.404 4.722 4.320 -0.003 0.000 0.311 25 A C 0.082 177.560 177.584 -0.177 0.000 1.339 25 A CA -0.440 51.414 52.037 -0.304 0.000 0.960 25 A CB -0.848 17.707 19.000 -0.741 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 2.018 122.595 120.570 0.011 0.000 2.499 26 I HA 0.186 4.355 4.170 -0.003 0.000 0.296 26 I C 0.285 176.433 176.117 0.053 0.000 0.992 26 I CA -0.545 60.768 61.300 0.022 0.000 1.297 26 I CB 0.729 38.753 38.000 0.039 0.000 1.410 26 I HN 0.731 nan 8.210 nan 0.000 0.507 27 N N 2.069 120.774 118.700 0.008 0.000 2.747 27 N HA -0.136 4.602 4.740 -0.003 0.000 0.249 27 N C -0.760 174.760 175.510 0.016 0.000 1.107 27 N CA 0.353 53.410 53.050 0.012 0.000 0.707 27 N CB -1.181 37.322 38.487 0.026 0.000 1.054 27 N HN 0.264 nan 8.380 nan 0.000 0.555 28 V N 0.634 120.525 119.914 -0.038 0.000 2.461 28 V HA 0.518 4.636 4.120 -0.003 0.000 0.275 28 V C 1.064 177.123 176.094 -0.057 0.000 1.047 28 V CA -0.679 61.581 62.300 -0.068 0.000 0.955 28 V CB 1.462 33.155 31.823 -0.217 0.000 0.988 28 V HN 0.372 nan 8.190 nan 0.000 0.471 29 A N 5.509 128.321 122.820 -0.015 0.000 2.409 29 A HA 0.610 4.929 4.320 -0.003 0.000 0.262 29 A C -0.360 177.218 177.584 -0.009 0.000 1.113 29 A CA -0.171 51.861 52.037 -0.009 0.000 0.790 29 A CB 0.417 19.468 19.000 0.085 0.000 1.046 29 A HN 0.698 nan 8.150 nan 0.000 0.496 30 V N 3.905 123.759 119.914 -0.100 0.000 2.531 30 V HA 0.390 4.508 4.120 -0.003 0.000 0.301 30 V C -0.959 175.000 176.094 -0.225 0.000 1.034 30 V CA -0.502 61.745 62.300 -0.087 0.000 0.865 30 V CB 1.666 33.421 31.823 -0.113 0.000 0.995 30 V HN 0.999 nan 8.190 nan 0.000 0.424 31 H N 2.029 121.028 119.070 -0.117 0.000 2.529 31 H HA 0.745 5.299 4.556 -0.003 0.000 0.348 31 H C -0.662 174.467 175.328 -0.331 0.000 1.079 31 H CA -0.485 55.409 56.048 -0.256 0.000 1.198 31 H CB 2.087 31.713 29.762 -0.225 0.000 1.521 31 H HN 0.440 nan 8.280 nan 0.000 0.514 32 V N 4.382 124.084 119.914 -0.353 0.000 2.555 32 V HA 0.455 4.573 4.120 -0.003 0.000 0.302 32 V C -0.772 175.104 176.094 -0.364 0.000 1.038 32 V CA -0.692 61.511 62.300 -0.162 0.000 0.887 32 V CB 0.915 32.803 31.823 0.107 0.000 0.991 32 V HN 0.540 nan 8.190 nan 0.000 0.434 33 F N 2.410 122.448 119.950 0.145 0.000 2.593 33 F HA 0.740 5.265 4.527 -0.004 0.000 0.320 33 F C 0.069 175.984 175.800 0.191 0.000 1.060 33 F CA -0.854 57.263 58.000 0.194 0.000 0.940 33 F CB 1.986 41.036 39.000 0.083 0.000 1.268 33 F HN 0.318 nan 8.300 nan 0.000 0.475 34 R N 1.576 122.293 120.500 0.362 0.000 2.599 34 R HA 0.399 4.738 4.340 -0.003 0.000 0.295 34 R C -1.006 175.322 176.300 0.047 0.000 0.963 34 R CA -0.893 55.143 56.100 -0.107 0.000 0.883 34 R CB 1.568 31.617 30.300 -0.419 0.000 1.171 34 R HN 0.710 nan 8.270 nan 0.000 0.450 35 K N 2.697 122.962 120.400 -0.226 0.000 2.383 35 K HA 0.219 4.537 4.320 -0.003 0.000 0.286 35 K C -0.515 175.879 176.600 -0.342 0.000 1.051 35 K CA -0.030 55.922 56.287 -0.559 0.000 0.974 35 K CB 0.950 32.964 32.500 -0.810 0.000 0.968 35 K HN 0.664 nan 8.250 nan 0.000 0.475 36 A N 3.333 125.994 122.820 -0.266 0.000 2.259 36 A HA 0.439 4.757 4.320 -0.003 0.000 0.278 36 A C 1.184 178.662 177.584 -0.177 0.000 1.107 36 A CA 0.343 52.282 52.037 -0.164 0.000 0.828 36 A CB 0.517 19.462 19.000 -0.091 0.000 1.111 36 A HN 0.916 nan 8.150 nan 0.000 0.498 37 A N 0.249 122.996 122.820 -0.120 0.000 1.948 37 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 37 A C 1.337 178.853 177.584 -0.114 0.000 1.177 37 A CA 2.049 54.022 52.037 -0.108 0.000 0.636 37 A CB -0.640 18.317 19.000 -0.072 0.000 0.815 37 A HN 0.875 nan 8.150 nan 0.000 0.449 38 D N -1.134 119.200 120.400 -0.110 0.000 2.352 38 D HA 0.018 4.656 4.640 -0.003 0.000 0.236 38 D C -0.636 175.575 176.300 -0.148 0.000 1.148 38 D CA 0.519 54.456 54.000 -0.106 0.000 0.844 38 D CB -0.592 40.162 40.800 -0.077 0.000 0.933 38 D HN 0.399 nan 8.370 nan 0.000 0.507 39 D N -0.252 120.023 120.400 -0.208 0.000 2.911 39 D HA -0.132 4.507 4.640 -0.003 0.000 0.227 39 D C -0.563 175.513 176.300 -0.374 0.000 1.164 39 D CA 0.930 54.751 54.000 -0.299 0.000 0.782 39 D CB -1.710 38.956 40.800 -0.223 0.000 1.094 39 D HN 0.312 nan 8.370 nan 0.000 0.425 40 T N -0.359 114.002 114.554 -0.321 0.000 2.925 40 T HA 0.417 4.766 4.350 -0.003 0.000 0.285 40 T C 0.140 174.668 174.700 -0.286 0.000 1.021 40 T CA -0.470 61.473 62.100 -0.263 0.000 1.042 40 T CB 1.047 69.854 68.868 -0.101 0.000 1.037 40 T HN 0.051 nan 8.240 nan 0.000 0.481 41 W N 3.297 124.558 121.300 -0.065 0.000 2.416 41 W HA 0.337 4.997 4.660 0.000 0.000 0.318 41 W C 0.711 177.282 176.519 0.087 0.000 1.150 41 W CA -0.789 56.530 57.345 -0.042 0.000 1.392 41 W CB 0.286 29.612 29.460 -0.223 0.000 1.311 41 W HN 0.643 nan 8.180 nan 0.000 0.436 42 E N 4.072 124.508 120.200 0.392 0.000 2.216 42 E HA 0.461 4.809 4.350 -0.003 0.000 0.279 42 E C -2.525 174.360 176.600 0.475 0.000 0.997 42 E CA -2.599 54.010 56.400 0.350 0.000 0.817 42 E CB 1.264 31.084 29.700 0.200 0.000 1.096 42 E HN 0.049 nan 8.360 nan 0.000 0.393 43 P HA -0.080 nan 4.420 nan 0.000 0.264 43 P C -1.167 176.240 177.300 0.179 0.000 1.183 43 P CA 0.250 63.458 63.100 0.179 0.000 0.763 43 P CB 0.205 31.980 31.700 0.125 0.000 0.807 44 F N 3.467 123.366 119.950 -0.085 0.000 2.549 44 F HA 0.585 5.109 4.527 -0.005 0.000 0.275 44 F C 0.197 175.968 175.800 -0.049 0.000 0.990 44 F CA 0.620 58.626 58.000 0.010 0.000 1.274 44 F CB 0.352 39.430 39.000 0.131 0.000 1.064 44 F HN 0.376 nan 8.300 nan 0.000 0.715 45 A N -0.379 122.375 122.820 -0.111 0.000 2.586 45 A HA 0.654 4.973 4.320 -0.003 0.000 0.291 45 A C -1.148 176.299 177.584 -0.229 0.000 1.062 45 A CA 0.063 51.970 52.037 -0.215 0.000 0.666 45 A CB 0.579 19.448 19.000 -0.218 0.000 1.281 45 A HN 0.541 nan 8.150 nan 0.000 0.421 46 S N -0.770 114.777 115.700 -0.255 0.000 2.588 46 S HA 0.976 5.445 4.470 -0.003 0.000 0.269 46 S C -0.231 174.201 174.600 -0.280 0.000 1.157 46 S CA 0.029 58.010 58.200 -0.365 0.000 0.824 46 S CB 1.189 64.043 63.200 -0.577 0.000 1.126 46 S HN 2.707 nan 8.310 nan 0.000 0.464 47 G N 0.382 109.006 108.800 -0.294 0.000 2.430 47 G HA2 0.565 4.524 3.960 -0.003 0.000 0.300 47 G HA3 0.565 4.524 3.960 -0.003 0.000 0.300 47 G C -2.346 172.455 174.900 -0.164 0.000 1.330 47 G CA -0.900 44.086 45.100 -0.190 0.000 0.813 47 G HN 0.734 nan 8.290 nan 0.000 0.487 48 K N 0.326 120.661 120.400 -0.108 0.000 2.371 48 K HA 0.613 4.931 4.320 -0.003 0.000 0.251 48 K C 0.063 176.621 176.600 -0.069 0.000 0.934 48 K CA -0.655 55.583 56.287 -0.082 0.000 0.798 48 K CB 2.097 34.564 32.500 -0.055 0.000 1.204 48 K HN 0.809 nan 8.250 nan 0.000 0.427 49 T N -0.721 113.788 114.554 -0.075 0.000 2.926 49 T HA 0.082 4.430 4.350 -0.003 0.000 0.307 49 T C 0.786 175.464 174.700 -0.038 0.000 1.059 49 T CA -0.662 61.397 62.100 -0.069 0.000 1.122 49 T CB 0.829 69.637 68.868 -0.100 0.000 0.972 49 T HN 0.572 nan 8.240 nan 0.000 0.545 50 S N 1.698 117.388 115.700 -0.016 0.000 2.632 50 S HA 0.239 4.708 4.470 -0.003 0.000 0.267 50 S C 1.175 175.773 174.600 -0.003 0.000 1.193 50 S CA -0.869 57.331 58.200 -0.000 0.000 1.003 50 S CB 0.372 63.587 63.200 0.024 0.000 1.073 50 S HN 0.728 nan 8.310 nan 0.000 0.553 51 E N 0.905 121.106 120.200 0.002 0.000 2.265 51 E HA -0.090 4.259 4.350 -0.003 0.000 0.196 51 E C 1.927 178.530 176.600 0.004 0.000 0.996 51 E CA 1.440 57.842 56.400 0.003 0.000 0.832 51 E CB -0.531 29.170 29.700 0.003 0.000 0.756 51 E HN 0.762 nan 8.360 nan 0.000 0.491 52 S N -1.174 114.532 115.700 0.009 0.000 2.605 52 S HA 0.290 4.758 4.470 -0.003 0.000 0.217 52 S C 1.482 176.081 174.600 -0.002 0.000 0.958 52 S CA 0.431 58.637 58.200 0.011 0.000 0.919 52 S CB 0.432 63.648 63.200 0.028 0.000 0.780 52 S HN 0.263 nan 8.310 nan 0.000 0.507 53 G N 0.751 109.539 108.800 -0.020 0.000 2.162 53 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 53 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 53 G C -0.271 174.588 174.900 -0.068 0.000 0.976 53 G CA 0.309 45.374 45.100 -0.057 0.000 0.655 53 G HN 0.631 nan 8.290 nan 0.000 0.533 54 E N -0.965 119.215 120.200 -0.034 0.000 2.222 54 E HA 0.724 5.073 4.350 -0.003 0.000 0.267 54 E C -0.853 175.691 176.600 -0.093 0.000 0.963 54 E CA -1.084 55.266 56.400 -0.084 0.000 0.837 54 E CB 2.196 31.903 29.700 0.012 0.000 1.183 54 E HN 0.205 nan 8.360 nan 0.000 0.403 55 L N 2.295 123.372 121.223 -0.244 0.000 2.406 55 L HA 0.358 4.696 4.340 -0.003 0.000 0.270 55 L C -1.594 175.099 176.870 -0.295 0.000 0.982 55 L CA -0.228 54.511 54.840 -0.168 0.000 0.843 55 L CB 0.726 42.697 42.059 -0.146 0.000 1.225 55 L HN 0.557 nan 8.230 nan 0.000 0.412 56 H N 2.540 121.570 119.070 -0.068 0.000 2.693 56 H HA 0.764 5.318 4.556 -0.003 0.000 0.348 56 H C 0.827 176.110 175.328 -0.074 0.000 1.222 56 H CA -0.340 55.669 56.048 -0.066 0.000 1.270 56 H CB 1.472 31.202 29.762 -0.053 0.000 1.798 56 H HN 0.724 nan 8.280 nan 0.000 0.592 57 G N 0.134 108.975 108.800 0.069 0.000 2.225 57 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.267 57 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.267 57 G C 0.729 175.594 174.900 -0.058 0.000 1.024 57 G CA 0.697 45.794 45.100 -0.005 0.000 0.784 57 G HN 0.506 nan 8.290 nan 0.000 0.507 58 L N -1.342 119.830 121.223 -0.084 0.000 2.109 58 L HA 0.197 4.536 4.340 -0.003 0.000 0.207 58 L C 1.730 178.513 176.870 -0.145 0.000 1.086 58 L CA 1.876 56.645 54.840 -0.118 0.000 0.760 58 L CB 0.010 41.999 42.059 -0.117 0.000 0.910 58 L HN 0.494 nan 8.230 nan 0.000 0.437 59 T N -2.262 112.217 114.554 -0.125 0.000 2.671 59 T HA 0.404 4.752 4.350 -0.003 0.000 0.300 59 T C -0.934 173.741 174.700 -0.042 0.000 1.238 59 T CA -0.172 61.865 62.100 -0.104 0.000 1.020 59 T CB 1.645 70.510 68.868 -0.004 0.000 1.503 59 T HN 0.154 nan 8.240 nan 0.000 0.497 60 T N -0.913 113.659 114.554 0.030 0.000 2.930 60 T HA 0.556 4.905 4.350 -0.003 0.000 0.290 60 T C 0.858 175.649 174.700 0.152 0.000 1.052 60 T CA -0.657 61.480 62.100 0.063 0.000 1.017 60 T CB 1.645 70.542 68.868 0.047 0.000 1.137 60 T HN 0.640 nan 8.240 nan 0.000 0.511 61 E N 0.140 120.424 120.200 0.140 0.000 2.118 61 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 61 E C 1.739 178.452 176.600 0.188 0.000 0.992 61 E CA 1.310 57.822 56.400 0.187 0.000 0.804 61 E CB -0.039 29.738 29.700 0.128 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.458 62 E N 1.044 121.328 120.200 0.140 0.000 2.072 62 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 62 E C 1.986 178.685 176.600 0.164 0.000 0.985 62 E CA 1.295 57.769 56.400 0.124 0.000 0.801 62 E CB 0.029 29.780 29.700 0.085 0.000 0.750 62 E HN 0.233 nan 8.360 nan 0.000 0.452 63 Q N -1.107 118.816 119.800 0.204 0.000 2.269 63 Q HA -0.065 4.274 4.340 -0.003 0.000 0.201 63 Q C 0.081 176.379 176.000 0.498 0.000 0.946 63 Q CA 0.221 56.193 55.803 0.281 0.000 0.877 63 Q CB -0.047 28.806 28.738 0.192 0.000 0.963 63 Q HN 0.249 nan 8.270 nan 0.000 0.472 64 F N 3.646 123.760 119.950 0.274 0.000 2.661 64 F HA 0.180 4.706 4.527 -0.002 0.000 0.356 64 F C -0.093 175.790 175.800 0.139 0.000 1.244 64 F CA -1.248 56.878 58.000 0.210 0.000 1.290 64 F CB -0.446 38.615 39.000 0.103 0.000 1.677 64 F HN -0.080 nan 8.300 nan 0.000 0.649 65 V N 0.608 120.595 119.914 0.121 0.000 3.336 65 V HA 0.360 4.479 4.120 -0.003 0.000 0.304 65 V C 0.513 176.545 176.094 -0.104 0.000 1.073 65 V CA -1.198 61.104 62.300 0.004 0.000 1.074 65 V CB 0.527 32.385 31.823 0.059 0.000 1.161 65 V HN 0.418 nan 8.190 nan 0.000 0.460 66 E N 0.685 120.834 120.200 -0.086 0.000 2.437 66 E HA 0.468 4.816 4.350 -0.003 0.000 0.263 66 E C 0.338 176.883 176.600 -0.093 0.000 1.030 66 E CA 0.953 57.297 56.400 -0.093 0.000 0.934 66 E CB 0.506 30.171 29.700 -0.058 0.000 0.943 66 E HN 1.234 nan 8.360 nan 0.000 0.444 67 G N 1.092 109.827 108.800 -0.109 0.000 2.341 67 G HA2 0.175 4.134 3.960 -0.003 0.000 0.293 67 G HA3 0.175 4.134 3.960 -0.003 0.000 0.293 67 G C -1.387 173.344 174.900 -0.282 0.000 1.298 67 G CA -1.089 43.862 45.100 -0.247 0.000 0.868 67 G HN 0.384 nan 8.290 nan 0.000 0.540 68 I N 0.782 121.120 120.570 -0.388 0.000 2.336 68 I HA 0.487 4.655 4.170 -0.003 0.000 0.292 68 I C -0.785 175.117 176.117 -0.359 0.000 0.991 68 I CA -0.635 60.510 61.300 -0.259 0.000 1.227 68 I CB 1.233 39.152 38.000 -0.136 0.000 1.366 68 I HN 0.403 nan 8.210 nan 0.000 0.466 69 Y N 4.789 124.881 120.300 -0.347 0.000 2.509 69 Y HA 0.512 5.060 4.550 -0.002 0.000 0.341 69 Y C -0.047 175.708 175.900 -0.242 0.000 1.038 69 Y CA -0.895 57.025 58.100 -0.301 0.000 1.089 69 Y CB 1.870 39.953 38.460 -0.628 0.000 1.241 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.673 122.048 120.400 -0.042 0.000 2.463 70 K HA 0.686 5.005 4.320 -0.003 0.000 0.255 70 K C -2.081 174.551 176.600 0.055 0.000 0.942 70 K CA -0.571 55.601 56.287 -0.193 0.000 0.814 70 K CB 1.302 33.248 32.500 -0.923 0.000 1.122 70 K HN 0.526 nan 8.250 nan 0.000 0.425 71 V N 4.148 124.131 119.914 0.116 0.000 2.347 71 V HA 0.252 4.370 4.120 -0.003 0.000 0.280 71 V C -0.385 175.731 176.094 0.036 0.000 1.021 71 V CA -0.619 61.745 62.300 0.107 0.000 0.847 71 V CB 1.147 33.051 31.823 0.134 0.000 0.990 71 V HN 0.811 nan 8.190 nan 0.000 0.444 72 E N 5.330 125.556 120.200 0.043 0.000 2.133 72 E HA 0.548 4.896 4.350 -0.003 0.000 0.274 72 E C -1.170 175.420 176.600 -0.017 0.000 0.930 72 E CA -0.604 55.772 56.400 -0.039 0.000 0.770 72 E CB 1.269 30.939 29.700 -0.050 0.000 1.104 72 E HN 0.653 nan 8.360 nan 0.000 0.403 73 I N 3.853 124.390 120.570 -0.055 0.000 2.339 73 I HA 0.112 4.280 4.170 -0.003 0.000 0.290 73 I C -0.150 175.963 176.117 -0.007 0.000 0.994 73 I CA -0.740 60.528 61.300 -0.053 0.000 1.191 73 I CB 1.368 39.294 38.000 -0.123 0.000 1.343 73 I HN 0.512 nan 8.210 nan 0.000 0.458 74 D N 4.966 125.385 120.400 0.031 0.000 2.545 74 D HA -0.014 4.625 4.640 -0.003 0.000 0.227 74 D C 1.521 177.860 176.300 0.065 0.000 1.150 74 D CA -0.011 54.034 54.000 0.076 0.000 1.046 74 D CB 0.507 41.361 40.800 0.091 0.000 1.098 74 D HN 0.675 nan 8.370 nan 0.000 0.502 75 T N -0.215 114.384 114.554 0.075 0.000 2.867 75 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 75 T C 1.811 176.657 174.700 0.244 0.000 1.057 75 T CA 0.827 62.991 62.100 0.106 0.000 1.136 75 T CB -0.025 68.942 68.868 0.164 0.000 0.874 75 T HN 0.272 nan 8.240 nan 0.000 0.466 76 K N 1.115 121.652 120.400 0.229 0.000 2.009 76 K HA -0.101 4.218 4.320 -0.003 0.000 0.210 76 K C 2.600 179.311 176.600 0.185 0.000 1.049 76 K CA 1.635 58.059 56.287 0.229 0.000 0.929 76 K CB -0.381 32.200 32.500 0.135 0.000 0.714 76 K HN 0.345 nan 8.250 nan 0.000 0.440 77 S N 0.013 115.789 115.700 0.127 0.000 2.383 77 S HA -0.186 4.283 4.470 -0.003 0.000 0.229 77 S C 1.583 176.221 174.600 0.063 0.000 1.030 77 S CA 1.332 59.584 58.200 0.086 0.000 1.002 77 S CB -0.488 62.755 63.200 0.072 0.000 0.829 77 S HN 0.415 nan 8.310 nan 0.000 0.467 78 Y N 0.865 121.110 120.300 -0.091 0.000 2.097 78 Y HA -0.209 4.339 4.550 -0.003 0.000 0.282 78 Y C 1.881 177.634 175.900 -0.244 0.000 1.152 78 Y CA 1.399 59.351 58.100 -0.246 0.000 1.136 78 Y CB -0.608 37.579 38.460 -0.455 0.000 0.975 78 Y HN 0.286 nan 8.280 nan 0.000 0.498 79 W N 0.793 122.118 121.300 0.042 0.000 2.388 79 W HA -0.102 4.556 4.660 -0.003 0.000 0.294 79 W C 2.371 178.852 176.519 -0.063 0.000 1.212 79 W CA 1.074 58.396 57.345 -0.038 0.000 1.271 79 W CB -0.149 29.364 29.460 0.088 0.000 1.126 79 W HN -0.110 nan 8.180 nan 0.000 0.535 80 K N 0.190 120.695 120.400 0.176 0.000 2.097 80 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 80 K C 2.181 178.798 176.600 0.028 0.000 1.049 80 K CA 1.377 57.722 56.287 0.097 0.000 0.933 80 K CB -0.581 31.965 32.500 0.075 0.000 0.717 80 K HN 0.128 nan 8.250 nan 0.000 0.442 81 A N 1.137 123.934 122.820 -0.038 0.000 2.070 81 A HA -0.074 4.244 4.320 -0.003 0.000 0.220 81 A C 1.845 179.375 177.584 -0.090 0.000 1.159 81 A CA 1.064 53.055 52.037 -0.076 0.000 0.656 81 A CB -0.340 18.585 19.000 -0.125 0.000 0.800 81 A HN 0.180 nan 8.150 nan 0.000 0.453 82 L N -1.511 119.655 121.223 -0.094 0.000 2.607 82 L HA 0.249 4.587 4.340 -0.003 0.000 0.228 82 L C 1.484 178.377 176.870 0.040 0.000 1.123 82 L CA 0.453 55.265 54.840 -0.046 0.000 0.890 82 L CB -0.014 42.014 42.059 -0.052 0.000 1.103 82 L HN 0.531 nan 8.230 nan 0.000 0.468 83 G N 1.244 110.073 108.800 0.049 0.000 2.137 83 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.237 83 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.237 83 G C 0.002 174.953 174.900 0.085 0.000 1.002 83 G CA -0.127 45.008 45.100 0.058 0.000 0.702 83 G HN 0.299 nan 8.290 nan 0.000 0.515 84 I N 1.524 122.174 120.570 0.134 0.000 2.433 84 I HA 0.413 4.581 4.170 -0.003 0.000 0.292 84 I C 0.617 176.810 176.117 0.127 0.000 1.001 84 I CA -0.723 60.657 61.300 0.133 0.000 1.119 84 I CB 2.096 40.198 38.000 0.171 0.000 1.289 84 I HN 0.244 nan 8.210 nan 0.000 0.438 85 S N 7.265 123.013 115.700 0.080 0.000 2.411 85 S HA 0.425 4.893 4.470 -0.003 0.000 0.304 85 S C -2.080 172.512 174.600 -0.014 0.000 1.098 85 S CA -1.152 57.081 58.200 0.055 0.000 1.068 85 S CB 0.076 63.311 63.200 0.058 0.000 1.032 85 S HN 0.391 nan 8.310 nan 0.000 0.511 86 P HA 0.234 nan 4.420 nan 0.000 0.276 86 P C 0.269 177.369 177.300 -0.333 0.000 1.252 86 P CA -0.705 62.264 63.100 -0.217 0.000 0.802 86 P CB 0.717 32.443 31.700 0.043 0.000 1.035 87 F N 0.905 120.408 119.950 -0.745 0.000 2.147 87 F HA 0.034 4.560 4.527 -0.003 0.000 0.291 87 F C 1.009 176.526 175.800 -0.472 0.000 1.093 87 F CA 0.903 58.438 58.000 -0.774 0.000 1.263 87 F CB -0.761 37.590 39.000 -1.081 0.000 1.036 87 F HN 0.302 nan 8.300 nan 0.000 0.481 88 H N 0.647 119.670 119.070 -0.078 0.000 2.629 88 H HA 0.142 4.696 4.556 -0.003 0.000 0.357 88 H C 1.232 176.484 175.328 -0.126 0.000 1.121 88 H CA -0.003 55.988 56.048 -0.095 0.000 1.406 88 H CB 0.574 30.449 29.762 0.188 0.000 1.456 88 H HN 0.087 nan 8.280 nan 0.000 0.579 89 E N 1.497 121.621 120.200 -0.126 0.000 2.152 89 E HA -0.056 4.292 4.350 -0.003 0.000 0.192 89 E C 0.382 176.959 176.600 -0.039 0.000 0.983 89 E CA 1.071 57.380 56.400 -0.152 0.000 0.818 89 E CB 0.163 29.684 29.700 -0.298 0.000 0.758 89 E HN 0.820 nan 8.360 nan 0.000 0.467 90 H N -3.501 115.614 119.070 0.076 0.000 2.876 90 H HA 0.607 5.161 4.556 -0.002 0.000 0.284 90 H C -1.476 173.801 175.328 -0.084 0.000 1.445 90 H CA -0.794 55.258 56.048 0.007 0.000 1.141 90 H CB 0.769 30.522 29.762 -0.016 0.000 1.816 90 H HN -0.064 nan 8.280 nan 0.000 0.511 91 A N 1.035 123.856 122.820 0.002 0.000 2.331 91 A HA 0.509 4.827 4.320 -0.003 0.000 0.320 91 A C -0.636 176.904 177.584 -0.073 0.000 1.138 91 A CA -0.635 51.183 52.037 -0.365 0.000 0.790 91 A CB 1.388 19.810 19.000 -0.964 0.000 1.206 91 A HN 0.604 nan 8.150 nan 0.000 0.470 92 E N 0.894 121.118 120.200 0.041 0.000 2.212 92 E HA 0.574 4.922 4.350 -0.003 0.000 0.268 92 E C -1.436 175.207 176.600 0.072 0.000 0.902 92 E CA -0.744 55.680 56.400 0.041 0.000 0.779 92 E CB 2.490 32.228 29.700 0.063 0.000 1.172 92 E HN 0.374 nan 8.360 nan 0.000 0.409 93 V N 3.214 123.172 119.914 0.073 0.000 2.443 93 V HA 0.307 4.425 4.120 -0.003 0.000 0.293 93 V C -0.639 175.598 176.094 0.239 0.000 1.021 93 V CA -0.786 61.601 62.300 0.144 0.000 0.848 93 V CB 1.652 33.539 31.823 0.108 0.000 0.998 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 V N 6.578 126.645 119.914 0.255 0.000 2.448 94 V HA 0.740 4.859 4.120 -0.003 0.000 0.295 94 V C -0.567 175.765 176.094 0.396 0.000 1.025 94 V CA -0.514 61.946 62.300 0.267 0.000 0.859 94 V CB 1.292 33.227 31.823 0.185 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 1.059 121.081 119.950 0.119 0.000 2.668 95 F HA 0.752 5.279 4.527 -0.001 0.000 0.309 95 F C -0.409 175.449 175.800 0.096 0.000 1.117 95 F CA -1.004 57.051 58.000 0.092 0.000 0.951 95 F CB 1.182 40.214 39.000 0.053 0.000 1.323 95 F HN 0.244 nan 8.300 nan 0.000 0.451 96 T N 2.115 116.740 114.554 0.117 0.000 2.856 96 T HA 0.734 5.082 4.350 -0.003 0.000 0.292 96 T C -0.208 174.518 174.700 0.043 0.000 0.980 96 T CA 0.037 62.140 62.100 0.005 0.000 1.091 96 T CB 1.040 69.935 68.868 0.045 0.000 0.936 96 T HN 0.945 nan 8.240 nan 0.000 0.503 97 A N 3.182 125.940 122.820 -0.103 0.000 2.374 97 A HA 0.682 5.001 4.320 -0.003 0.000 0.317 97 A C 0.559 178.074 177.584 -0.114 0.000 1.094 97 A CA -0.895 51.033 52.037 -0.182 0.000 0.765 97 A CB 0.561 19.127 19.000 -0.723 0.000 1.268 97 A HN 0.825 nan 8.150 nan 0.000 0.438 98 N N 0.833 119.581 118.700 0.080 0.000 2.713 98 N HA -0.210 4.528 4.740 -0.003 0.000 0.251 98 N C 0.574 176.099 175.510 0.026 0.000 1.117 98 N CA 1.345 54.422 53.050 0.045 0.000 0.770 98 N CB -0.957 37.466 38.487 -0.108 0.000 1.137 98 N HN 0.941 nan 8.380 nan 0.000 0.566 99 D N 0.009 120.436 120.400 0.045 0.000 2.221 99 D HA -0.110 4.528 4.640 -0.003 0.000 0.204 99 D C 0.970 177.288 176.300 0.030 0.000 0.982 99 D CA 1.584 55.600 54.000 0.027 0.000 0.857 99 D CB -0.247 40.575 40.800 0.037 0.000 0.934 99 D HN 0.458 nan 8.370 nan 0.000 0.475 100 S N -0.911 114.816 115.700 0.045 0.000 2.661 100 S HA 0.550 5.018 4.470 -0.003 0.000 0.245 100 S C 0.557 175.177 174.600 0.033 0.000 1.117 100 S CA -0.066 58.154 58.200 0.034 0.000 1.091 100 S CB 0.462 63.684 63.200 0.036 0.000 0.887 100 S HN 0.662 nan 8.310 nan 0.000 0.491 101 G N 2.018 110.838 108.800 0.033 0.000 2.555 101 G HA2 0.052 4.010 3.960 -0.003 0.000 0.686 101 G HA3 0.052 4.010 3.960 -0.003 0.000 0.686 101 G C -3.447 171.482 174.900 0.049 0.000 1.275 101 G CA -0.777 44.343 45.100 0.033 0.000 0.871 101 G HN 0.287 nan 8.290 nan 0.000 0.603 102 P HA 0.375 nan 4.420 nan 0.000 0.271 102 P C -0.441 176.903 177.300 0.073 0.000 1.220 102 P CA 0.156 63.308 63.100 0.086 0.000 0.768 102 P CB 0.907 32.660 31.700 0.087 0.000 0.848 103 R N 2.718 123.282 120.500 0.107 0.000 2.867 103 R HA 0.534 4.872 4.340 -0.003 0.000 0.268 103 R C 0.037 176.292 176.300 -0.076 0.000 1.014 103 R CA -1.066 54.983 56.100 -0.085 0.000 0.946 103 R CB 1.538 31.641 30.300 -0.329 0.000 1.208 103 R HN 0.436 nan 8.270 nan 0.000 0.477 104 R N 1.347 121.712 120.500 -0.224 0.000 2.338 104 R HA 0.396 4.734 4.340 -0.003 0.000 0.317 104 R C -0.841 175.291 176.300 -0.280 0.000 0.968 104 R CA -0.601 55.443 56.100 -0.094 0.000 0.849 104 R CB 0.461 30.733 30.300 -0.047 0.000 1.128 104 R HN 0.483 nan 8.270 nan 0.000 0.448 105 Y N 0.110 120.439 120.300 0.049 0.000 2.341 105 Y HA 0.368 4.916 4.550 -0.003 0.000 0.338 105 Y C 0.422 176.271 175.900 -0.085 0.000 0.965 105 Y CA -0.541 57.549 58.100 -0.017 0.000 1.108 105 Y CB 2.191 40.661 38.460 0.017 0.000 1.180 105 Y HN 0.320 nan 8.280 nan 0.000 0.458 106 T N 5.340 119.904 114.554 0.017 0.000 2.791 106 T HA 0.483 4.832 4.350 -0.003 0.000 0.288 106 T C -0.539 174.122 174.700 -0.065 0.000 0.999 106 T CA -0.509 61.567 62.100 -0.040 0.000 0.952 106 T CB 0.308 69.146 68.868 -0.049 0.000 0.938 106 T HN 0.270 nan 8.240 nan 0.000 0.444 107 I N 3.468 123.984 120.570 -0.091 0.000 2.330 107 I HA 0.575 4.743 4.170 -0.003 0.000 0.289 107 I C 0.387 176.453 176.117 -0.085 0.000 1.001 107 I CA -0.907 60.328 61.300 -0.109 0.000 1.193 107 I CB 0.648 38.572 38.000 -0.127 0.000 1.345 107 I HN 0.637 nan 8.210 nan 0.000 0.461 108 A N 5.611 128.392 122.820 -0.064 0.000 2.337 108 A HA 0.930 5.249 4.320 -0.003 0.000 0.329 108 A C -0.415 177.151 177.584 -0.029 0.000 1.146 108 A CA -0.508 51.499 52.037 -0.050 0.000 0.800 108 A CB 1.500 20.479 19.000 -0.036 0.000 1.220 108 A HN 0.801 nan 8.150 nan 0.000 0.472 109 A N 1.387 124.186 122.820 -0.034 0.000 2.393 109 A HA 0.685 5.004 4.320 -0.003 0.000 0.306 109 A C -1.394 176.195 177.584 0.009 0.000 1.050 109 A CA -0.424 51.609 52.037 -0.006 0.000 0.724 109 A CB 1.236 20.200 19.000 -0.061 0.000 1.248 109 A HN 1.536 nan 8.150 nan 0.000 0.424 110 L N 3.150 124.415 121.223 0.071 0.000 2.319 110 L HA 0.685 5.023 4.340 -0.003 0.000 0.281 110 L C -1.215 175.756 176.870 0.169 0.000 1.005 110 L CA -0.267 54.627 54.840 0.090 0.000 0.828 110 L CB 0.928 43.039 42.059 0.086 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 4.125 125.467 121.223 0.198 0.000 2.325 111 L HA 0.738 5.077 4.340 -0.003 0.000 0.278 111 L C 0.028 177.242 176.870 0.572 0.000 1.023 111 L CA -0.392 54.680 54.840 0.386 0.000 0.811 111 L CB 1.722 43.990 42.059 0.348 0.000 1.249 111 L HN 0.605 nan 8.230 nan 0.000 0.431 112 S N 1.373 117.366 115.700 0.488 0.000 2.595 112 S HA 0.428 4.896 4.470 -0.003 0.000 0.281 112 S C -2.105 172.385 174.600 -0.183 0.000 1.117 112 S CA -0.880 57.424 58.200 0.173 0.000 0.873 112 S CB 2.468 65.738 63.200 0.116 0.000 1.108 112 S HN 0.343 nan 8.310 nan 0.000 0.477 113 P HA -0.071 nan 4.420 nan 0.000 0.216 113 P C 0.085 177.250 177.300 -0.226 0.000 1.153 113 P CA 1.458 64.092 63.100 -0.777 0.000 0.858 113 P CB 0.062 31.466 31.700 -0.493 0.000 0.789 114 Y N -2.045 118.198 120.300 -0.094 0.000 2.636 114 Y HA 0.463 5.011 4.550 -0.002 0.000 0.260 114 Y C 0.706 176.674 175.900 0.115 0.000 1.177 114 Y CA -0.103 57.994 58.100 -0.005 0.000 1.209 114 Y CB 0.500 38.869 38.460 -0.153 0.000 1.166 114 Y HN -0.165 nan 8.280 nan 0.000 0.531 115 S N 0.068 115.945 115.700 0.295 0.000 2.547 115 S HA 0.658 5.126 4.470 -0.003 0.000 0.270 115 S C -1.917 172.812 174.600 0.215 0.000 1.150 115 S CA -0.519 57.797 58.200 0.193 0.000 0.850 115 S CB 0.861 64.110 63.200 0.081 0.000 1.118 115 S HN 0.184 nan 8.310 nan 0.000 0.461 116 Y N -0.406 119.915 120.300 0.035 0.000 2.581 116 Y HA 0.845 5.394 4.550 -0.003 0.000 0.337 116 Y C -1.022 174.880 175.900 0.002 0.000 1.108 116 Y CA -0.895 57.217 58.100 0.019 0.000 1.033 116 Y CB 1.019 39.464 38.460 -0.025 0.000 1.318 116 Y HN 0.473 nan 8.280 nan 0.000 0.459 117 S N 1.179 117.014 115.700 0.226 0.000 2.548 117 S HA 0.755 5.223 4.470 -0.003 0.000 0.286 117 S C -1.140 173.567 174.600 0.178 0.000 1.098 117 S CA -0.786 57.489 58.200 0.126 0.000 0.930 117 S CB 1.987 65.225 63.200 0.064 0.000 1.070 117 S HN 0.874 nan 8.310 nan 0.000 0.480 118 T N 0.991 115.628 114.554 0.138 0.000 2.912 118 T HA 0.724 5.073 4.350 -0.003 0.000 0.299 118 T C -1.004 173.723 174.700 0.045 0.000 1.052 118 T CA -0.268 61.888 62.100 0.094 0.000 0.996 118 T CB 1.821 70.757 68.868 0.114 0.000 1.070 118 T HN 0.581 nan 8.240 nan 0.000 0.465 119 T N 1.725 116.286 114.554 0.012 0.000 2.883 119 T HA 0.819 5.167 4.350 -0.003 0.000 0.296 119 T C -1.509 173.170 174.700 -0.033 0.000 1.117 119 T CA -0.282 61.816 62.100 -0.004 0.000 1.006 119 T CB 1.391 70.259 68.868 -0.000 0.000 1.191 119 T HN 0.993 nan 8.240 nan 0.000 0.508 120 A N 1.872 124.668 122.820 -0.039 0.000 2.386 120 A HA 0.799 5.118 4.320 -0.003 0.000 0.311 120 A C -1.285 176.275 177.584 -0.040 0.000 1.068 120 A CA -0.551 51.449 52.037 -0.062 0.000 0.743 120 A CB 1.733 20.677 19.000 -0.094 0.000 1.258 120 A HN 0.710 nan 8.150 nan 0.000 0.429 121 V N 2.617 122.503 119.914 -0.046 0.000 2.407 121 V HA 0.431 4.549 4.120 -0.003 0.000 0.291 121 V C -0.587 175.457 176.094 -0.085 0.000 1.018 121 V CA -0.454 61.816 62.300 -0.051 0.000 0.842 121 V CB 1.475 33.272 31.823 -0.044 0.000 0.996 121 V HN 0.667 nan 8.190 nan 0.000 0.426 122 V N 4.361 124.208 119.914 -0.111 0.000 2.417 122 V HA 0.574 4.693 4.120 -0.003 0.000 0.291 122 V C 0.280 176.264 176.094 -0.183 0.000 1.024 122 V CA -0.197 61.964 62.300 -0.232 0.000 0.861 122 V CB 1.880 33.567 31.823 -0.227 0.000 0.985 122 V HN 0.909 nan 8.190 nan 0.000 0.436 123 T N 4.177 118.606 114.554 -0.208 0.000 2.932 123 T HA 0.437 4.786 4.350 -0.003 0.000 0.289 123 T C -0.051 174.575 174.700 -0.124 0.000 1.039 123 T CA -0.591 61.432 62.100 -0.127 0.000 1.024 123 T CB 1.393 70.209 68.868 -0.086 0.000 1.090 123 T HN 0.686 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.656 118.700 -0.073 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667