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 1ikt_1_A DATA FIRST_RESID 6 DATA SEQUENCE LQSTFVFEEI GRRLKDIGPE VVKKVNAVFE WHITKGGNIG AKWTIDLKSG DATA SEQUENCE SGKVYQGPAK GAADTTIILS DEDFMEVVLG KLDPQKAFFS GRLKARGNIM DATA SEQUENCE LSQKLQMILK DYAKL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.905 176.870 0.059 0.000 1.165 6 L CA 0.000 54.873 54.840 0.055 0.000 0.813 6 L CB 0.000 42.102 42.059 0.072 0.000 0.961 7 Q N 0.568 120.450 119.800 0.136 0.000 2.170 7 Q HA -0.138 4.203 4.340 0.002 0.000 0.203 7 Q C 1.904 178.047 176.000 0.237 0.000 0.976 7 Q CA 1.759 57.714 55.803 0.254 0.000 0.858 7 Q CB 0.090 28.966 28.738 0.231 0.000 0.907 7 Q HN 0.853 nan 8.270 nan 0.000 0.433 8 S N -0.269 115.502 115.700 0.119 0.000 2.442 8 S HA -0.134 4.338 4.470 0.002 0.000 0.236 8 S C 1.887 176.457 174.600 -0.049 0.000 1.007 8 S CA 1.372 59.559 58.200 -0.022 0.000 0.965 8 S CB -0.488 62.496 63.200 -0.361 0.000 0.773 8 S HN 0.226 nan 8.310 nan 0.000 0.504 9 T N 2.015 116.576 114.554 0.012 0.000 2.720 9 T HA -0.024 4.328 4.350 0.002 0.000 0.268 9 T C 1.203 175.832 174.700 -0.118 0.000 1.037 9 T CA 1.636 63.735 62.100 -0.002 0.000 1.144 9 T CB -0.657 68.222 68.868 0.017 0.000 0.864 9 T HN 0.534 nan 8.240 nan 0.000 0.444 10 F N 0.902 120.845 119.950 -0.012 0.000 2.161 10 F HA -0.125 4.403 4.527 0.002 0.000 0.300 10 F C 2.491 178.219 175.800 -0.120 0.000 1.089 10 F CA 0.549 58.525 58.000 -0.039 0.000 1.282 10 F CB -0.748 38.238 39.000 -0.024 0.000 1.010 10 F HN -0.003 nan 8.300 nan 0.000 0.485 11 V N -0.878 119.040 119.914 0.007 0.000 2.323 11 V HA -0.261 3.861 4.120 0.002 0.000 0.244 11 V C 2.061 177.903 176.094 -0.420 0.000 1.041 11 V CA 1.548 63.732 62.300 -0.193 0.000 1.025 11 V CB -0.765 30.958 31.823 -0.167 0.000 0.656 11 V HN 0.154 nan 8.190 nan 0.000 0.451 12 F N 0.798 120.433 119.950 -0.524 0.000 2.171 12 F HA -0.124 4.404 4.527 0.002 0.000 0.300 12 F C 2.473 177.977 175.800 -0.494 0.000 1.090 12 F CA 1.619 59.136 58.000 -0.804 0.000 1.293 12 F CB -0.501 37.330 39.000 -1.948 0.000 1.013 12 F HN 0.205 nan 8.300 nan 0.000 0.486 13 E N -0.359 119.728 120.200 -0.188 0.000 2.110 13 E HA -0.249 4.102 4.350 0.002 0.000 0.193 13 E C 2.024 178.618 176.600 -0.011 0.000 0.988 13 E CA 1.313 57.703 56.400 -0.018 0.000 0.804 13 E CB -0.160 29.569 29.700 0.048 0.000 0.745 13 E HN 0.280 nan 8.360 nan 0.000 0.458 14 E N 1.202 121.377 120.200 -0.041 0.000 2.106 14 E HA -0.126 4.225 4.350 0.002 0.000 0.192 14 E C 1.805 178.369 176.600 -0.060 0.000 0.984 14 E CA 0.841 57.219 56.400 -0.036 0.000 0.806 14 E CB -0.148 29.526 29.700 -0.044 0.000 0.750 14 E HN 0.237 nan 8.360 nan 0.000 0.458 15 I N 0.080 120.583 120.570 -0.112 0.000 2.226 15 I HA -0.173 3.999 4.170 0.002 0.000 0.245 15 I C 2.331 178.425 176.117 -0.039 0.000 1.100 15 I CA 1.169 62.407 61.300 -0.104 0.000 1.374 15 I CB -0.604 37.297 38.000 -0.165 0.000 1.057 15 I HN 0.281 nan 8.210 nan 0.000 0.413 16 G N 1.005 109.802 108.800 -0.006 0.000 2.446 16 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 16 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 16 G C 1.766 176.687 174.900 0.035 0.000 1.168 16 G CA 0.539 45.666 45.100 0.045 0.000 0.771 16 G HN 0.313 nan 8.290 nan 0.000 0.551 17 R N 0.101 120.616 120.500 0.026 0.000 2.091 17 R HA -0.012 4.330 4.340 0.002 0.000 0.238 17 R C 2.751 179.059 176.300 0.013 0.000 1.136 17 R CA 1.220 57.335 56.100 0.025 0.000 0.959 17 R CB -0.328 29.986 30.300 0.023 0.000 0.856 17 R HN 0.292 nan 8.270 nan 0.000 0.437 18 R N 0.706 121.205 120.500 -0.002 0.000 2.092 18 R HA -0.019 4.322 4.340 0.002 0.000 0.231 18 R C 2.363 178.654 176.300 -0.015 0.000 1.119 18 R CA 0.929 57.025 56.100 -0.007 0.000 0.970 18 R CB -0.367 29.922 30.300 -0.018 0.000 0.864 18 R HN 0.225 nan 8.270 nan 0.000 0.440 19 L N 1.075 122.287 121.223 -0.019 0.000 2.127 19 L HA -0.188 4.154 4.340 0.002 0.000 0.211 19 L C 2.234 179.103 176.870 -0.001 0.000 1.089 19 L CA 1.143 55.969 54.840 -0.023 0.000 0.757 19 L CB -0.417 41.642 42.059 -0.000 0.000 0.899 19 L HN 0.091 nan 8.230 nan 0.000 0.434 20 K N 0.104 120.513 120.400 0.015 0.000 2.160 20 K HA -0.185 4.136 4.320 0.002 0.000 0.206 20 K C 1.347 177.958 176.600 0.018 0.000 1.047 20 K CA 1.400 57.701 56.287 0.022 0.000 0.930 20 K CB -0.263 32.253 32.500 0.027 0.000 0.720 20 K HN 0.474 nan 8.250 nan 0.000 0.450 21 D N -0.089 120.320 120.400 0.015 0.000 2.394 21 D HA 0.021 4.662 4.640 0.002 0.000 0.226 21 D C 1.861 178.175 176.300 0.023 0.000 0.990 21 D CA 0.528 54.541 54.000 0.022 0.000 0.902 21 D CB 0.173 40.990 40.800 0.028 0.000 1.038 21 D HN 0.356 nan 8.370 nan 0.000 0.499 22 I N -2.280 118.292 120.570 0.002 0.000 4.082 22 I HA 0.409 4.580 4.170 0.002 0.000 0.337 22 I C 1.865 177.923 176.117 -0.099 0.000 1.352 22 I CA -0.060 61.227 61.300 -0.021 0.000 1.097 22 I CB 0.304 38.280 38.000 -0.039 0.000 1.048 22 I HN -0.194 nan 8.210 nan 0.000 0.393 23 G N 2.991 111.752 108.800 -0.065 0.000 2.513 23 G HA2 -0.192 3.769 3.960 0.002 0.000 0.219 23 G HA3 -0.192 3.769 3.960 0.002 0.000 0.219 23 G C -0.510 174.365 174.900 -0.042 0.000 1.160 23 G CA 1.438 46.504 45.100 -0.058 0.000 0.767 23 G HN 0.381 nan 8.290 nan 0.000 0.571 24 P HA -0.040 nan 4.420 nan 0.000 0.215 24 P C 1.519 178.821 177.300 0.003 0.000 1.157 24 P CA 1.536 64.639 63.100 0.005 0.000 0.868 24 P CB -0.033 31.678 31.700 0.018 0.000 0.788 25 E N -0.843 119.358 120.200 0.002 0.000 2.110 25 E HA -0.109 4.243 4.350 0.002 0.000 0.193 25 E C 1.952 178.543 176.600 -0.016 0.000 0.988 25 E CA 0.912 57.333 56.400 0.035 0.000 0.804 25 E CB -1.073 28.705 29.700 0.131 0.000 0.745 25 E HN 0.047 nan 8.360 nan 0.000 0.458 26 V N 0.289 120.113 119.914 -0.151 0.000 2.358 26 V HA -0.213 3.909 4.120 0.002 0.000 0.246 26 V C 2.215 178.287 176.094 -0.037 0.000 1.047 26 V CA 1.192 63.386 62.300 -0.178 0.000 1.035 26 V CB -0.426 31.222 31.823 -0.291 0.000 0.658 26 V HN 0.142 nan 8.190 nan 0.000 0.452 27 V N 0.028 119.934 119.914 -0.013 0.000 2.287 27 V HA -0.329 3.792 4.120 0.002 0.000 0.248 27 V C 2.488 178.605 176.094 0.038 0.000 1.053 27 V CA 2.222 64.539 62.300 0.029 0.000 1.027 27 V CB -0.747 31.094 31.823 0.030 0.000 0.646 27 V HN 0.546 nan 8.190 nan 0.000 0.447 28 K N -0.135 120.285 120.400 0.033 0.000 2.063 28 K HA -0.209 4.113 4.320 0.002 0.000 0.208 28 K C 2.219 178.848 176.600 0.048 0.000 1.048 28 K CA 1.571 57.882 56.287 0.040 0.000 0.928 28 K CB -0.219 32.305 32.500 0.041 0.000 0.713 28 K HN 0.453 nan 8.250 nan 0.000 0.442 29 K N 0.146 120.579 120.400 0.055 0.000 2.167 29 K HA -0.042 4.279 4.320 0.002 0.000 0.203 29 K C 1.975 178.620 176.600 0.074 0.000 1.052 29 K CA 0.908 57.235 56.287 0.067 0.000 0.956 29 K CB 0.278 32.831 32.500 0.088 0.000 0.735 29 K HN -0.051 nan 8.250 nan 0.000 0.451 30 V N 0.452 120.416 119.914 0.084 0.000 2.690 30 V HA -0.044 4.077 4.120 0.002 0.000 0.240 30 V C 0.448 176.618 176.094 0.126 0.000 1.078 30 V CA 0.298 62.677 62.300 0.132 0.000 1.102 30 V CB -0.641 31.289 31.823 0.179 0.000 0.800 30 V HN 0.441 nan 8.190 nan 0.000 0.479 31 N N 0.574 119.333 118.700 0.098 0.000 2.705 31 N HA -0.153 4.588 4.740 0.002 0.000 0.255 31 N C -0.635 174.897 175.510 0.036 0.000 1.008 31 N CA 0.828 53.915 53.050 0.063 0.000 0.742 31 N CB -0.996 37.516 38.487 0.042 0.000 0.906 31 N HN 0.804 nan 8.380 nan 0.000 0.541 32 A N -1.063 121.787 122.820 0.049 0.000 2.602 32 A HA 0.773 5.094 4.320 0.002 0.000 0.290 32 A C -1.032 176.447 177.584 -0.175 0.000 1.114 32 A CA -0.320 51.637 52.037 -0.133 0.000 0.683 32 A CB 1.726 20.547 19.000 -0.298 0.000 1.281 32 A HN 0.345 nan 8.150 nan 0.000 0.416 33 V N 0.630 120.309 119.914 -0.391 0.000 2.448 33 V HA 0.617 4.738 4.120 0.002 0.000 0.295 33 V C -1.460 174.332 176.094 -0.503 0.000 1.025 33 V CA -0.196 61.964 62.300 -0.234 0.000 0.859 33 V CB 1.029 32.797 31.823 -0.091 0.000 0.988 33 V HN 0.631 nan 8.190 nan 0.000 0.431 34 F N 2.470 122.449 119.950 0.048 0.000 2.467 34 F HA 0.550 5.078 4.527 0.002 0.000 0.336 34 F C 0.253 176.034 175.800 -0.033 0.000 1.123 34 F CA -0.578 57.406 58.000 -0.026 0.000 0.964 34 F CB 1.674 40.730 39.000 0.094 0.000 1.136 34 F HN 0.459 nan 8.300 nan 0.000 0.447 35 E N 2.744 122.891 120.200 -0.089 0.000 2.204 35 E HA 0.444 4.795 4.350 0.002 0.000 0.276 35 E C -1.888 174.547 176.600 -0.274 0.000 0.974 35 E CA -0.700 55.681 56.400 -0.032 0.000 0.815 35 E CB 1.143 30.823 29.700 -0.034 0.000 1.119 35 E HN 0.569 nan 8.360 nan 0.000 0.393 36 W N 2.492 123.857 121.300 0.109 0.000 2.600 36 W HA 0.340 5.001 4.660 0.002 0.000 0.325 36 W C -0.629 176.040 176.519 0.250 0.000 1.034 36 W CA -0.529 56.901 57.345 0.143 0.000 1.226 36 W CB 1.231 30.805 29.460 0.190 0.000 1.379 36 W HN 0.472 nan 8.180 nan 0.000 0.466 37 H N 4.334 123.540 119.070 0.226 0.000 2.638 37 H HA 0.355 4.912 4.556 0.002 0.000 0.303 37 H C -0.266 175.166 175.328 0.173 0.000 1.034 37 H CA -0.871 55.261 56.048 0.140 0.000 1.225 37 H CB 1.187 30.994 29.762 0.075 0.000 1.394 37 H HN 0.038 nan 8.280 nan 0.000 0.477 38 I N 4.155 124.883 120.570 0.264 0.000 2.315 38 I HA 0.064 4.236 4.170 0.002 0.000 0.291 38 I C 1.088 177.287 176.117 0.137 0.000 1.006 38 I CA -0.338 61.081 61.300 0.198 0.000 1.265 38 I CB 0.923 39.011 38.000 0.146 0.000 1.387 38 I HN 0.565 nan 8.210 nan 0.000 0.475 39 T N 3.214 117.849 114.554 0.135 0.000 2.943 39 T HA 0.594 4.945 4.350 0.002 0.000 0.284 39 T C -0.257 174.493 174.700 0.083 0.000 1.015 39 T CA -0.874 61.283 62.100 0.095 0.000 1.042 39 T CB 2.424 71.348 68.868 0.094 0.000 1.055 39 T HN 0.608 nan 8.240 nan 0.000 0.500 40 K N 0.483 120.919 120.400 0.060 0.000 2.790 40 K HA 0.481 4.802 4.320 0.002 0.000 0.253 40 K C 0.249 176.873 176.600 0.041 0.000 1.082 40 K CA -0.071 56.249 56.287 0.054 0.000 1.067 40 K CB 0.210 32.740 32.500 0.050 0.000 1.284 40 K HN 1.247 nan 8.250 nan 0.000 0.529 41 G N 1.858 110.683 108.800 0.041 0.000 2.145 41 G HA2 -0.097 3.864 3.960 0.002 0.000 0.176 41 G HA3 -0.097 3.864 3.960 0.002 0.000 0.176 41 G C 0.694 175.613 174.900 0.031 0.000 1.013 41 G CA -0.011 45.109 45.100 0.032 0.000 0.689 41 G HN 1.310 nan 8.290 nan 0.000 0.506 42 G N -0.691 108.133 108.800 0.040 0.000 2.257 42 G HA2 -0.306 3.656 3.960 0.002 0.000 0.267 42 G HA3 -0.306 3.656 3.960 0.002 0.000 0.267 42 G C 0.340 175.262 174.900 0.036 0.000 0.984 42 G CA 1.096 46.219 45.100 0.039 0.000 0.626 42 G HN 1.945 nan 8.290 nan 0.000 0.540 43 N N 0.386 119.103 118.700 0.029 0.000 2.479 43 N HA 0.517 5.259 4.740 0.002 0.000 0.285 43 N C 0.485 176.005 175.510 0.018 0.000 1.075 43 N CA -0.717 52.343 53.050 0.017 0.000 0.967 43 N CB 0.387 38.879 38.487 0.008 0.000 1.137 43 N HN 0.280 nan 8.380 nan 0.000 0.472 44 I N 2.603 123.173 120.570 -0.000 0.000 2.587 44 I HA 0.082 4.254 4.170 0.002 0.000 0.284 44 I C 1.469 177.574 176.117 -0.021 0.000 1.134 44 I CA 0.082 61.375 61.300 -0.011 0.000 1.410 44 I CB 0.745 38.701 38.000 -0.074 0.000 1.392 44 I HN 0.825 nan 8.210 nan 0.000 0.545 45 G N 5.019 113.819 108.800 0.001 0.000 2.656 45 G HA2 0.508 4.470 3.960 0.002 0.000 0.211 45 G HA3 0.508 4.470 3.960 0.002 0.000 0.211 45 G C 0.339 175.218 174.900 -0.035 0.000 1.137 45 G CA 0.604 45.699 45.100 -0.007 0.000 0.802 45 G HN 0.721 nan 8.290 nan 0.000 0.527 46 A N -0.505 122.294 122.820 -0.034 0.000 2.605 46 A HA 0.729 5.051 4.320 0.002 0.000 0.294 46 A C -1.359 176.156 177.584 -0.116 0.000 1.062 46 A CA -0.724 51.243 52.037 -0.117 0.000 0.682 46 A CB 1.398 20.369 19.000 -0.050 0.000 1.278 46 A HN 0.055 nan 8.150 nan 0.000 0.410 47 K N 0.200 120.425 120.400 -0.292 0.000 2.371 47 K HA 0.610 4.931 4.320 0.002 0.000 0.251 47 K C -1.860 174.469 176.600 -0.452 0.000 0.934 47 K CA -0.199 55.983 56.287 -0.175 0.000 0.798 47 K CB 2.079 34.491 32.500 -0.146 0.000 1.204 47 K HN 0.648 nan 8.250 nan 0.000 0.427 48 W N 0.022 121.199 121.300 -0.204 0.000 3.033 48 W HA 0.381 5.042 4.660 0.001 0.000 0.336 48 W C -0.625 175.816 176.519 -0.130 0.000 1.173 48 W CA -0.472 56.649 57.345 -0.373 0.000 1.185 48 W CB 2.306 31.088 29.460 -1.129 0.000 1.425 48 W HN 0.268 nan 8.180 nan 0.000 0.536 49 T N 2.938 117.482 114.554 -0.017 0.000 2.848 49 T HA 0.564 4.916 4.350 0.002 0.000 0.285 49 T C -0.818 173.824 174.700 -0.096 0.000 0.995 49 T CA -0.579 61.446 62.100 -0.125 0.000 0.970 49 T CB 0.797 69.291 68.868 -0.623 0.000 0.976 49 T HN 0.160 nan 8.240 nan 0.000 0.441 50 I N 3.164 123.869 120.570 0.226 0.000 2.371 50 I HA 0.246 4.418 4.170 0.002 0.000 0.282 50 I C -0.252 176.018 176.117 0.254 0.000 1.031 50 I CA -0.659 60.796 61.300 0.257 0.000 1.180 50 I CB 0.950 39.199 38.000 0.415 0.000 1.336 50 I HN 0.512 nan 8.210 nan 0.000 0.467 51 D N 8.094 128.582 120.400 0.146 0.000 2.313 51 D HA 0.271 4.912 4.640 0.002 0.000 0.239 51 D C -0.193 176.210 176.300 0.172 0.000 1.142 51 D CA -0.106 53.995 54.000 0.170 0.000 0.847 51 D CB 1.301 42.232 40.800 0.220 0.000 1.082 51 D HN 0.461 nan 8.370 nan 0.000 0.480 52 L N 4.299 125.631 121.223 0.182 0.000 3.168 52 L HA 0.206 4.547 4.340 0.002 0.000 0.277 52 L C 1.336 178.271 176.870 0.108 0.000 1.308 52 L CA -0.275 54.655 54.840 0.150 0.000 0.976 52 L CB 0.563 42.744 42.059 0.203 0.000 1.383 52 L HN 0.151 nan 8.230 nan 0.000 0.572 53 K N -0.247 120.205 120.400 0.087 0.000 2.214 53 K HA 0.254 4.575 4.320 0.002 0.000 0.201 53 K C 0.562 177.192 176.600 0.051 0.000 1.049 53 K CA 0.501 56.822 56.287 0.057 0.000 0.978 53 K CB 0.638 33.166 32.500 0.046 0.000 0.842 53 K HN 0.152 nan 8.250 nan 0.000 0.474 54 S N -1.857 113.877 115.700 0.058 0.000 2.607 54 S HA 0.608 5.079 4.470 0.002 0.000 0.273 54 S C -0.374 174.254 174.600 0.048 0.000 1.148 54 S CA -0.361 57.867 58.200 0.046 0.000 0.833 54 S CB 0.976 64.199 63.200 0.039 0.000 1.130 54 S HN 0.690 nan 8.310 nan 0.000 0.470 55 G N 2.206 111.029 108.800 0.038 0.000 2.547 55 G HA2 -0.266 3.696 3.960 0.002 0.000 0.271 55 G HA3 -0.266 3.696 3.960 0.002 0.000 0.271 55 G C 0.688 175.609 174.900 0.034 0.000 1.209 55 G CA 0.695 45.816 45.100 0.036 0.000 0.959 55 G HN 1.834 nan 8.290 nan 0.000 0.563 56 S N 0.877 116.599 115.700 0.036 0.000 2.634 56 S HA 0.517 4.988 4.470 0.002 0.000 0.221 56 S C 1.512 176.133 174.600 0.035 0.000 0.952 56 S CA 0.955 59.172 58.200 0.028 0.000 0.930 56 S CB -0.088 63.128 63.200 0.026 0.000 0.780 56 S HN 2.763 nan 8.310 nan 0.000 0.498 57 G N 0.752 109.586 108.800 0.057 0.000 2.781 57 G HA2 -0.058 3.903 3.960 0.002 0.000 0.683 57 G HA3 -0.058 3.903 3.960 0.002 0.000 0.683 57 G C -0.941 174.023 174.900 0.106 0.000 1.390 57 G CA -0.439 44.709 45.100 0.080 0.000 0.850 57 G HN 0.608 nan 8.290 nan 0.000 0.557 58 K N -1.039 119.450 120.400 0.148 0.000 2.546 58 K HA 0.651 4.973 4.320 0.002 0.000 0.264 58 K C -1.220 175.498 176.600 0.197 0.000 0.937 58 K CA -0.908 55.499 56.287 0.200 0.000 0.833 58 K CB 2.362 35.038 32.500 0.293 0.000 1.378 58 K HN 0.776 nan 8.250 nan 0.000 0.432 59 V N 4.674 124.712 119.914 0.208 0.000 2.448 59 V HA 0.565 4.686 4.120 0.002 0.000 0.295 59 V C -1.374 174.902 176.094 0.304 0.000 1.025 59 V CA -0.527 61.882 62.300 0.181 0.000 0.859 59 V CB 1.013 32.943 31.823 0.178 0.000 0.988 59 V HN 0.759 nan 8.190 nan 0.000 0.431 60 Y N 1.563 122.026 120.300 0.273 0.000 2.597 60 Y HA 0.688 5.239 4.550 0.003 0.000 0.340 60 Y C -0.485 175.445 175.900 0.050 0.000 1.097 60 Y CA -1.435 56.766 58.100 0.169 0.000 1.037 60 Y CB 1.182 39.686 38.460 0.073 0.000 1.305 60 Y HN 0.536 nan 8.280 nan 0.000 0.463 61 Q N 1.599 121.384 119.800 -0.026 0.000 2.354 61 Q HA 0.514 4.856 4.340 0.002 0.000 0.244 61 Q C 0.310 176.210 176.000 -0.167 0.000 0.969 61 Q CA 0.403 55.907 55.803 -0.498 0.000 0.885 61 Q CB 1.195 29.548 28.738 -0.642 0.000 1.241 61 Q HN 1.258 nan 8.270 nan 0.000 0.461 62 G N 1.817 110.439 108.800 -0.296 0.000 2.728 62 G HA2 -0.163 3.798 3.960 0.002 0.000 0.294 62 G HA3 -0.163 3.798 3.960 0.002 0.000 0.294 62 G C -2.804 172.100 174.900 0.007 0.000 1.342 62 G CA -1.004 44.025 45.100 -0.119 0.000 0.866 62 G HN 0.514 nan 8.290 nan 0.000 0.534 63 P HA 0.470 nan 4.420 nan 0.000 0.272 63 P C 0.400 177.816 177.300 0.193 0.000 1.230 63 P CA 0.657 63.819 63.100 0.102 0.000 0.788 63 P CB 0.594 32.332 31.700 0.063 0.000 0.949 64 A N 2.589 125.509 122.820 0.167 0.000 2.531 64 A HA -0.025 4.296 4.320 0.002 0.000 0.236 64 A C 1.500 179.211 177.584 0.212 0.000 1.062 64 A CA 0.202 52.375 52.037 0.228 0.000 0.760 64 A CB -0.358 18.710 19.000 0.115 0.000 0.995 64 A HN 0.512 nan 8.150 nan 0.000 0.501 65 K N 1.721 122.273 120.400 0.255 0.000 2.097 65 K HA -0.051 4.270 4.320 0.002 0.000 0.206 65 K C 1.256 177.891 176.600 0.058 0.000 1.049 65 K CA 1.395 57.732 56.287 0.083 0.000 0.933 65 K CB -0.036 32.457 32.500 -0.012 0.000 0.717 65 K HN 0.810 nan 8.250 nan 0.000 0.442 66 G N -0.155 108.690 108.800 0.074 0.000 3.119 66 G HA2 0.584 4.545 3.960 0.002 0.000 0.206 66 G HA3 0.584 4.545 3.960 0.002 0.000 0.206 66 G C -1.234 173.685 174.900 0.031 0.000 1.313 66 G CA -0.418 44.705 45.100 0.038 0.000 1.010 66 G HN 0.210 nan 8.290 nan 0.000 0.578 67 A N -0.929 121.895 122.820 0.007 0.000 2.407 67 A HA 0.633 4.954 4.320 0.002 0.000 0.248 67 A C 0.548 178.113 177.584 -0.032 0.000 1.082 67 A CA 0.533 52.563 52.037 -0.012 0.000 0.785 67 A CB 0.115 19.100 19.000 -0.024 0.000 1.020 67 A HN 1.700 nan 8.150 nan 0.000 0.489 68 A N 1.370 124.159 122.820 -0.052 0.000 2.301 68 A HA 0.484 4.805 4.320 0.002 0.000 0.312 68 A C 0.588 178.074 177.584 -0.163 0.000 1.182 68 A CA -0.512 51.462 52.037 -0.106 0.000 0.826 68 A CB 0.364 19.306 19.000 -0.096 0.000 1.134 68 A HN 0.854 nan 8.150 nan 0.000 0.501 69 D N 0.776 121.018 120.400 -0.263 0.000 2.144 69 D HA -0.027 4.615 4.640 0.002 0.000 0.200 69 D C 0.034 176.174 176.300 -0.268 0.000 0.978 69 D CA 1.689 55.522 54.000 -0.279 0.000 0.833 69 D CB 0.271 40.837 40.800 -0.389 0.000 0.961 69 D HN 0.581 nan 8.370 nan 0.000 0.470 70 T N -0.503 113.850 114.554 -0.334 0.000 2.916 70 T HA 0.378 4.730 4.350 0.002 0.000 0.305 70 T C -0.570 173.986 174.700 -0.239 0.000 1.119 70 T CA -0.667 61.297 62.100 -0.226 0.000 1.008 70 T CB 2.653 71.444 68.868 -0.127 0.000 1.129 70 T HN -0.282 nan 8.240 nan 0.000 0.480 71 T N 2.409 116.816 114.554 -0.245 0.000 2.841 71 T HA 0.655 5.006 4.350 0.002 0.000 0.285 71 T C -0.717 173.765 174.700 -0.364 0.000 0.991 71 T CA -0.477 61.413 62.100 -0.350 0.000 0.966 71 T CB 0.628 69.293 68.868 -0.338 0.000 0.962 71 T HN 0.356 nan 8.240 nan 0.000 0.438 72 I N 3.634 123.904 120.570 -0.501 0.000 2.433 72 I HA 0.527 4.698 4.170 0.002 0.000 0.292 72 I C -0.739 175.292 176.117 -0.142 0.000 1.001 72 I CA -0.559 60.526 61.300 -0.359 0.000 1.119 72 I CB 1.502 39.099 38.000 -0.673 0.000 1.289 72 I HN 0.504 nan 8.210 nan 0.000 0.438 73 I N 7.624 128.190 120.570 -0.006 0.000 2.418 73 I HA 0.665 4.837 4.170 0.002 0.000 0.287 73 I C -0.586 175.629 176.117 0.163 0.000 1.008 73 I CA -0.371 60.991 61.300 0.104 0.000 1.104 73 I CB 1.318 39.364 38.000 0.076 0.000 1.264 73 I HN 0.462 nan 8.210 nan 0.000 0.438 74 L N 2.779 124.139 121.223 0.228 0.000 2.775 74 L HA 0.741 5.083 4.340 0.002 0.000 0.263 74 L C -0.409 176.594 176.870 0.221 0.000 1.017 74 L CA -0.853 54.120 54.840 0.222 0.000 0.891 74 L CB 1.984 44.214 42.059 0.285 0.000 1.482 74 L HN 0.547 nan 8.230 nan 0.000 0.410 75 S N -0.924 114.885 115.700 0.182 0.000 2.593 75 S HA 0.088 4.559 4.470 0.002 0.000 0.269 75 S C 0.558 175.278 174.600 0.199 0.000 1.334 75 S CA 0.528 58.824 58.200 0.160 0.000 1.015 75 S CB 1.356 64.629 63.200 0.122 0.000 0.912 75 S HN 0.904 nan 8.310 nan 0.000 0.541 76 D N 0.727 121.223 120.400 0.160 0.000 2.123 76 D HA -0.201 4.441 4.640 0.002 0.000 0.196 76 D C 1.782 178.204 176.300 0.204 0.000 0.992 76 D CA 1.874 55.974 54.000 0.167 0.000 0.833 76 D CB -0.209 40.662 40.800 0.119 0.000 0.954 76 D HN 0.785 nan 8.370 nan 0.000 0.455 77 E N 0.397 120.690 120.200 0.154 0.000 2.077 77 E HA -0.170 4.181 4.350 0.002 0.000 0.193 77 E C 1.486 178.169 176.600 0.138 0.000 0.989 77 E CA 1.681 58.160 56.400 0.131 0.000 0.800 77 E CB -0.373 29.383 29.700 0.094 0.000 0.746 77 E HN 0.252 nan 8.360 nan 0.000 0.452 78 D N -0.620 119.871 120.400 0.152 0.000 2.144 78 D HA -0.122 4.520 4.640 0.002 0.000 0.200 78 D C 1.624 178.021 176.300 0.162 0.000 0.978 78 D CA 0.802 54.883 54.000 0.136 0.000 0.833 78 D CB -0.432 40.449 40.800 0.135 0.000 0.961 78 D HN 0.265 nan 8.370 nan 0.000 0.470 79 F N 1.079 121.074 119.950 0.074 0.000 2.102 79 F HA -0.218 4.310 4.527 0.002 0.000 0.298 79 F C 2.115 177.907 175.800 -0.014 0.000 1.105 79 F CA 1.233 59.263 58.000 0.051 0.000 1.239 79 F CB -0.084 38.963 39.000 0.078 0.000 0.991 79 F HN -0.181 nan 8.300 nan 0.000 0.474 80 M N 0.391 120.124 119.600 0.222 0.000 2.159 80 M HA -0.195 4.287 4.480 0.002 0.000 0.263 80 M C 2.049 178.323 176.300 -0.043 0.000 1.063 80 M CA 1.497 56.839 55.300 0.069 0.000 1.110 80 M CB -1.458 31.217 32.600 0.125 0.000 1.374 80 M HN 0.301 nan 8.290 nan 0.000 0.411 81 E N -0.264 119.930 120.200 -0.009 0.000 2.110 81 E HA -0.137 4.215 4.350 0.002 0.000 0.193 81 E C 2.175 178.728 176.600 -0.077 0.000 0.988 81 E CA 1.136 57.520 56.400 -0.027 0.000 0.804 81 E CB -0.039 29.666 29.700 0.007 0.000 0.745 81 E HN 0.255 nan 8.360 nan 0.000 0.458 82 V N 0.759 120.598 119.914 -0.124 0.000 2.295 82 V HA -0.232 3.890 4.120 0.002 0.000 0.246 82 V C 2.337 178.286 176.094 -0.241 0.000 1.049 82 V CA 1.318 63.514 62.300 -0.173 0.000 1.024 82 V CB -0.321 31.372 31.823 -0.216 0.000 0.648 82 V HN 0.138 nan 8.190 nan 0.000 0.447 83 V N -0.106 119.589 119.914 -0.365 0.000 2.332 83 V HA -0.232 3.889 4.120 0.002 0.000 0.248 83 V C 2.054 178.028 176.094 -0.200 0.000 1.055 83 V CA 1.869 63.958 62.300 -0.351 0.000 1.038 83 V CB -0.489 31.073 31.823 -0.434 0.000 0.651 83 V HN 0.480 nan 8.190 nan 0.000 0.450 84 L N 0.220 121.356 121.223 -0.146 0.000 2.599 84 L HA 0.249 4.590 4.340 0.002 0.000 0.230 84 L C 1.711 178.534 176.870 -0.080 0.000 1.141 84 L CA 0.774 55.556 54.840 -0.097 0.000 0.877 84 L CB -0.704 41.314 42.059 -0.068 0.000 1.009 84 L HN 0.551 nan 8.230 nan 0.000 0.447 85 G N 0.591 109.337 108.800 -0.089 0.000 2.153 85 G HA2 -0.330 3.632 3.960 0.002 0.000 0.252 85 G HA3 -0.330 3.632 3.960 0.002 0.000 0.252 85 G C 0.896 175.770 174.900 -0.044 0.000 0.994 85 G CA 0.579 45.640 45.100 -0.065 0.000 0.698 85 G HN 0.446 nan 8.290 nan 0.000 0.521 86 K N -1.334 119.041 120.400 -0.041 0.000 2.379 86 K HA 0.440 4.762 4.320 0.002 0.000 0.194 86 K C 0.393 176.986 176.600 -0.011 0.000 1.031 86 K CA 0.298 56.572 56.287 -0.022 0.000 1.037 86 K CB 0.608 33.098 32.500 -0.018 0.000 0.824 86 K HN 0.354 nan 8.250 nan 0.000 0.516 87 L N 1.123 122.336 121.223 -0.016 0.000 2.476 87 L HA 0.267 4.609 4.340 0.002 0.000 0.269 87 L C -1.580 175.290 176.870 -0.001 0.000 0.965 87 L CA -0.655 54.186 54.840 0.002 0.000 0.845 87 L CB 1.815 43.880 42.059 0.010 0.000 1.259 87 L HN -0.083 nan 8.230 nan 0.000 0.403 88 D N 6.718 127.130 120.400 0.019 0.000 2.348 88 D HA 0.185 4.826 4.640 0.002 0.000 0.253 88 D C -1.814 174.513 176.300 0.045 0.000 1.161 88 D CA -1.361 52.655 54.000 0.027 0.000 0.876 88 D CB 2.061 42.889 40.800 0.046 0.000 1.160 88 D HN 0.442 nan 8.370 nan 0.000 0.459 89 P HA -0.150 nan 4.420 nan 0.000 0.218 89 P C 0.910 178.256 177.300 0.075 0.000 1.149 89 P CA 1.041 64.169 63.100 0.046 0.000 0.817 89 P CB 0.607 32.317 31.700 0.018 0.000 0.785 90 Q N 0.411 120.264 119.800 0.090 0.000 2.123 90 Q HA -0.040 4.302 4.340 0.002 0.000 0.199 90 Q C 2.272 178.441 176.000 0.282 0.000 0.966 90 Q CA 1.509 57.407 55.803 0.157 0.000 0.845 90 Q CB -0.575 28.292 28.738 0.215 0.000 0.907 90 Q HN 0.307 nan 8.270 nan 0.000 0.439 91 K N -0.083 120.452 120.400 0.224 0.000 2.097 91 K HA -0.013 4.308 4.320 0.002 0.000 0.205 91 K C 2.002 178.707 176.600 0.174 0.000 1.050 91 K CA 1.051 57.476 56.287 0.230 0.000 0.938 91 K CB -0.160 32.423 32.500 0.139 0.000 0.718 91 K HN 0.169 nan 8.250 nan 0.000 0.442 92 A N 1.075 123.969 122.820 0.123 0.000 1.933 92 A HA -0.167 4.154 4.320 0.002 0.000 0.218 92 A C 1.959 179.581 177.584 0.063 0.000 1.175 92 A CA 1.072 53.162 52.037 0.087 0.000 0.628 92 A CB -0.582 18.469 19.000 0.085 0.000 0.814 92 A HN 0.357 nan 8.150 nan 0.000 0.444 93 F N -0.382 119.500 119.950 -0.113 0.000 2.113 93 F HA -0.077 4.451 4.527 0.002 0.000 0.297 93 F C 1.714 177.327 175.800 -0.312 0.000 1.103 93 F CA 1.481 59.318 58.000 -0.271 0.000 1.248 93 F CB -0.321 38.389 39.000 -0.483 0.000 0.999 93 F HN 0.189 nan 8.300 nan 0.000 0.475 94 F N 0.490 120.463 119.950 0.039 0.000 2.407 94 F HA -0.056 4.473 4.527 0.003 0.000 0.299 94 F C 2.724 178.461 175.800 -0.106 0.000 1.097 94 F CA 1.062 59.014 58.000 -0.081 0.000 1.422 94 F CB -1.159 37.883 39.000 0.070 0.000 1.067 94 F HN 0.121 nan 8.300 nan 0.000 0.539 95 S N -1.054 114.681 115.700 0.058 0.000 2.558 95 S HA 0.342 4.813 4.470 0.002 0.000 0.217 95 S C 1.844 176.422 174.600 -0.036 0.000 0.975 95 S CA 0.435 58.652 58.200 0.028 0.000 0.912 95 S CB -0.129 63.100 63.200 0.048 0.000 0.776 95 S HN 0.536 nan 8.310 nan 0.000 0.526 96 G N 1.634 110.362 108.800 -0.120 0.000 2.175 96 G HA2 -0.283 3.678 3.960 0.002 0.000 0.244 96 G HA3 -0.283 3.678 3.960 0.002 0.000 0.244 96 G C 0.931 175.790 174.900 -0.069 0.000 0.982 96 G CA 0.267 45.286 45.100 -0.136 0.000 0.641 96 G HN 0.524 nan 8.290 nan 0.000 0.527 97 R N -0.787 119.698 120.500 -0.025 0.000 2.153 97 R HA 0.325 4.666 4.340 0.002 0.000 0.218 97 R C 1.245 177.574 176.300 0.048 0.000 1.072 97 R CA 0.879 56.993 56.100 0.023 0.000 0.990 97 R CB 0.220 30.546 30.300 0.044 0.000 0.889 97 R HN 0.452 nan 8.270 nan 0.000 0.452 98 L N 1.621 122.870 121.223 0.044 0.000 2.325 98 L HA 0.337 4.678 4.340 0.002 0.000 0.281 98 L C -1.122 175.807 176.870 0.097 0.000 1.004 98 L CA -0.598 54.306 54.840 0.106 0.000 0.823 98 L CB 1.236 43.388 42.059 0.155 0.000 1.236 98 L HN -0.118 nan 8.230 nan 0.000 0.415 99 K N 4.303 124.756 120.400 0.088 0.000 2.138 99 K HA 0.788 5.110 4.320 0.002 0.000 0.263 99 K C -0.887 175.781 176.600 0.113 0.000 0.965 99 K CA -0.578 55.755 56.287 0.078 0.000 0.868 99 K CB 1.984 34.501 32.500 0.028 0.000 1.083 99 K HN 0.624 nan 8.250 nan 0.000 0.443 100 A N 3.425 126.360 122.820 0.191 0.000 2.381 100 A HA 0.529 4.851 4.320 0.002 0.000 0.299 100 A C -0.844 176.763 177.584 0.038 0.000 1.049 100 A CA -0.869 51.200 52.037 0.054 0.000 0.715 100 A CB 0.987 19.968 19.000 -0.031 0.000 1.222 100 A HN 0.744 nan 8.150 nan 0.000 0.428 101 R N 1.064 121.535 120.500 -0.048 0.000 2.832 101 R HA 0.805 5.146 4.340 0.002 0.000 0.271 101 R C 0.731 176.987 176.300 -0.073 0.000 0.996 101 R CA 0.086 56.160 56.100 -0.043 0.000 0.977 101 R CB 1.792 32.057 30.300 -0.058 0.000 1.168 101 R HN 1.816 nan 8.270 nan 0.000 0.482 102 G N 1.532 110.298 108.800 -0.055 0.000 2.498 102 G HA2 -0.307 3.654 3.960 0.002 0.000 0.251 102 G HA3 -0.307 3.654 3.960 0.002 0.000 0.251 102 G C -0.542 174.319 174.900 -0.065 0.000 1.170 102 G CA -0.194 44.865 45.100 -0.069 0.000 0.944 102 G HN 0.569 nan 8.290 nan 0.000 0.567 103 N N 1.835 120.484 118.700 -0.084 0.000 2.739 103 N HA 0.287 5.029 4.740 0.002 0.000 0.266 103 N C 1.950 177.418 175.510 -0.069 0.000 1.168 103 N CA 0.241 53.250 53.050 -0.069 0.000 1.055 103 N CB -0.300 38.142 38.487 -0.076 0.000 1.393 103 N HN 0.484 nan 8.380 nan 0.000 0.514 104 I N 1.533 122.052 120.570 -0.085 0.000 2.151 104 I HA -0.334 3.838 4.170 0.002 0.000 0.243 104 I C 1.972 178.004 176.117 -0.140 0.000 1.080 104 I CA 1.032 62.242 61.300 -0.150 0.000 1.339 104 I CB -0.054 37.811 38.000 -0.225 0.000 1.039 104 I HN 0.445 nan 8.210 nan 0.000 0.409 105 M N -0.102 119.443 119.600 -0.092 0.000 2.460 105 M HA -0.115 4.367 4.480 0.002 0.000 0.263 105 M C 2.274 178.576 176.300 0.004 0.000 1.071 105 M CA 1.407 56.672 55.300 -0.057 0.000 1.096 105 M CB -1.014 31.568 32.600 -0.031 0.000 1.408 105 M HN 0.301 nan 8.290 nan 0.000 0.463 106 L N -0.101 121.150 121.223 0.047 0.000 2.093 106 L HA -0.202 4.139 4.340 0.002 0.000 0.208 106 L C 2.491 179.539 176.870 0.296 0.000 1.085 106 L CA 1.452 56.392 54.840 0.165 0.000 0.755 106 L CB -0.654 41.483 42.059 0.129 0.000 0.904 106 L HN 0.391 nan 8.230 nan 0.000 0.435 107 S N -1.161 114.678 115.700 0.232 0.000 2.423 107 S HA -0.265 4.206 4.470 0.002 0.000 0.231 107 S C 1.838 176.415 174.600 -0.038 0.000 1.014 107 S CA 1.031 59.283 58.200 0.086 0.000 0.965 107 S CB -0.245 62.953 63.200 -0.002 0.000 0.785 107 S HN 0.468 nan 8.310 nan 0.000 0.495 108 Q N 1.371 121.155 119.800 -0.026 0.000 2.245 108 Q HA 0.065 4.406 4.340 0.002 0.000 0.201 108 Q C 2.178 178.171 176.000 -0.012 0.000 0.955 108 Q CA 0.931 56.713 55.803 -0.036 0.000 0.870 108 Q CB -0.079 28.631 28.738 -0.046 0.000 0.945 108 Q HN 0.676 nan 8.270 nan 0.000 0.461 109 K N 0.093 120.505 120.400 0.020 0.000 2.057 109 K HA -0.171 4.150 4.320 0.002 0.000 0.206 109 K C 2.015 178.623 176.600 0.014 0.000 1.050 109 K CA 1.130 57.441 56.287 0.039 0.000 0.935 109 K CB -0.124 32.428 32.500 0.087 0.000 0.715 109 K HN 0.258 nan 8.250 nan 0.000 0.439 110 L N 1.768 122.966 121.223 -0.041 0.000 2.083 110 L HA -0.178 4.163 4.340 0.002 0.000 0.209 110 L C 2.535 179.336 176.870 -0.116 0.000 1.083 110 L CA 1.693 56.434 54.840 -0.164 0.000 0.752 110 L CB -0.592 41.105 42.059 -0.604 0.000 0.899 110 L HN 0.334 nan 8.230 nan 0.000 0.433 111 Q N -1.076 118.670 119.800 -0.091 0.000 2.002 111 Q HA -0.251 4.091 4.340 0.002 0.000 0.204 111 Q C 2.086 178.065 176.000 -0.036 0.000 0.988 111 Q CA 2.301 58.066 55.803 -0.062 0.000 0.843 111 Q CB -0.104 28.607 28.738 -0.045 0.000 0.908 111 Q HN 0.464 nan 8.270 nan 0.000 0.420 112 M N 0.253 119.843 119.600 -0.016 0.000 2.159 112 M HA -0.138 4.343 4.480 0.002 0.000 0.263 112 M C 2.172 178.489 176.300 0.029 0.000 1.063 112 M CA 1.025 56.326 55.300 0.002 0.000 1.110 112 M CB -0.938 31.667 32.600 0.008 0.000 1.374 112 M HN 0.293 nan 8.290 nan 0.000 0.411 113 I N 0.044 120.642 120.570 0.046 0.000 2.315 113 I HA -0.194 3.978 4.170 0.002 0.000 0.248 113 I C 2.427 178.658 176.117 0.191 0.000 1.117 113 I CA 1.153 62.525 61.300 0.119 0.000 1.404 113 I CB -1.288 36.771 38.000 0.098 0.000 1.071 113 I HN 0.272 nan 8.210 nan 0.000 0.419 114 L N 0.055 121.322 121.223 0.073 0.000 2.217 114 L HA -0.132 4.210 4.340 0.002 0.000 0.211 114 L C 2.571 179.485 176.870 0.073 0.000 1.107 114 L CA 0.790 55.667 54.840 0.062 0.000 0.783 114 L CB -0.470 41.556 42.059 -0.054 0.000 0.919 114 L HN 0.169 nan 8.230 nan 0.000 0.442 115 K N 0.210 120.626 120.400 0.027 0.000 2.026 115 K HA -0.174 4.147 4.320 0.002 0.000 0.208 115 K C 1.625 178.226 176.600 0.002 0.000 1.048 115 K CA 1.381 57.666 56.287 -0.004 0.000 0.929 115 K CB -0.374 32.114 32.500 -0.019 0.000 0.713 115 K HN 0.304 nan 8.250 nan 0.000 0.439 116 D N 0.296 120.703 120.400 0.012 0.000 2.106 116 D HA -0.183 4.459 4.640 0.002 0.000 0.191 116 D C 1.980 178.182 176.300 -0.163 0.000 0.997 116 D CA 1.440 55.385 54.000 -0.093 0.000 0.834 116 D CB -0.504 40.208 40.800 -0.147 0.000 0.956 116 D HN 0.265 nan 8.370 nan 0.000 0.448 117 Y N 0.704 120.983 120.300 -0.035 0.000 2.574 117 Y HA 0.094 4.645 4.550 0.002 0.000 0.294 117 Y C 1.983 177.857 175.900 -0.044 0.000 1.142 117 Y CA 0.468 58.547 58.100 -0.035 0.000 1.314 117 Y CB -0.290 38.151 38.460 -0.032 0.000 0.991 117 Y HN -0.098 nan 8.280 nan 0.000 0.555 118 A N 1.089 123.943 122.820 0.057 0.000 2.346 118 A HA 0.114 4.436 4.320 0.002 0.000 0.242 118 A C 0.903 178.472 177.584 -0.025 0.000 1.323 118 A CA 0.251 52.289 52.037 0.002 0.000 0.940 118 A CB -0.958 18.026 19.000 -0.027 0.000 0.943 118 A HN 0.549 nan 8.150 nan 0.000 0.501 119 K N -1.073 119.306 120.400 -0.035 0.000 3.118 119 K HA 0.351 4.673 4.320 0.002 0.000 0.157 119 K C -0.881 175.683 176.600 -0.061 0.000 1.043 119 K CA -0.292 55.966 56.287 -0.049 0.000 1.073 119 K CB -0.579 31.889 32.500 -0.054 0.000 0.685 119 K HN 0.258 nan 8.250 nan 0.000 0.390 120 L N 0.000 121.190 121.223 -0.055 0.000 2.949 120 L HA 0.000 4.341 4.340 0.002 0.000 0.249 120 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 120 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502