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 1k9m_1_W DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.544 174.700 -0.260 0.000 1.109 1 T CA 0.000 61.954 62.100 -0.244 0.000 1.349 1 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 2 V N 2.103 121.967 119.914 -0.083 0.000 2.764 2 V HA 0.121 4.241 4.120 0.000 0.000 0.261 2 V C 1.152 177.260 176.094 0.023 0.000 1.108 2 V CA 1.743 64.045 62.300 0.005 0.000 1.129 2 V CB -0.802 31.026 31.823 0.008 0.000 0.701 2 V HN 0.530 nan 8.190 nan 0.000 0.495 3 L N 0.184 121.367 121.223 -0.067 0.000 2.388 3 L HA 0.566 4.906 4.340 0.000 0.000 0.267 3 L C -0.363 176.450 176.870 -0.095 0.000 0.995 3 L CA -0.591 54.240 54.840 -0.016 0.000 0.864 3 L CB 0.905 42.956 42.059 -0.015 0.000 1.216 3 L HN 0.187 nan 8.230 nan 0.000 0.430 4 H N 2.027 121.097 119.070 -0.000 0.000 2.509 4 H HA 0.343 4.899 4.556 -0.000 0.000 0.359 4 H C 1.186 176.514 175.328 -0.000 0.000 1.253 4 H CA -0.229 55.819 56.048 -0.000 0.000 1.373 4 H CB 1.078 30.840 29.762 -0.000 0.000 1.555 4 H HN 0.361 nan 8.280 nan 0.000 0.586 5 V N 0.553 120.543 119.914 0.127 0.000 2.358 5 V HA -0.244 3.876 4.120 0.000 0.000 0.246 5 V C 2.053 178.184 176.094 0.061 0.000 1.047 5 V CA 1.761 64.101 62.300 0.067 0.000 1.035 5 V CB -0.533 31.319 31.823 0.049 0.000 0.658 5 V HN 0.696 nan 8.190 nan 0.000 0.452 6 Q N 0.021 119.864 119.800 0.071 0.000 2.030 6 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 6 Q C 2.277 178.298 176.000 0.035 0.000 0.986 6 Q CA 2.079 57.905 55.803 0.038 0.000 0.843 6 Q CB -0.282 28.468 28.738 0.020 0.000 0.904 6 Q HN 0.733 nan 8.270 nan 0.000 0.420 7 E N 0.552 120.782 120.200 0.050 0.000 2.118 7 E HA -0.190 4.160 4.350 0.000 0.000 0.195 7 E C 1.969 178.589 176.600 0.034 0.000 0.992 7 E CA 0.993 57.418 56.400 0.042 0.000 0.804 7 E CB -0.235 29.504 29.700 0.064 0.000 0.741 7 E HN 0.424 nan 8.360 nan 0.000 0.458 8 I N 0.639 121.231 120.570 0.037 0.000 2.394 8 I HA -0.199 3.971 4.170 0.000 0.000 0.251 8 I C 2.348 178.475 176.117 0.018 0.000 1.136 8 I CA 0.980 62.295 61.300 0.024 0.000 1.425 8 I CB -0.155 37.857 38.000 0.021 0.000 1.079 8 I HN -0.016 nan 8.210 nan 0.000 0.425 9 R N 0.378 120.890 120.500 0.019 0.000 2.240 9 R HA -0.050 4.290 4.340 0.000 0.000 0.203 9 R C 0.891 177.198 176.300 0.011 0.000 1.011 9 R CA 0.589 56.697 56.100 0.013 0.000 1.007 9 R CB 0.023 30.331 30.300 0.013 0.000 0.911 9 R HN 0.259 nan 8.270 nan 0.000 0.468 10 D N -0.125 120.282 120.400 0.012 0.000 2.328 10 D HA 0.062 4.702 4.640 0.000 0.000 0.221 10 D C 0.318 176.623 176.300 0.008 0.000 1.072 10 D CA 0.561 54.566 54.000 0.009 0.000 0.850 10 D CB 0.345 41.150 40.800 0.008 0.000 0.922 10 D HN 0.167 nan 8.370 nan 0.000 0.516 11 M N -0.401 119.205 119.600 0.009 0.000 2.471 11 M HA 0.176 4.656 4.480 0.000 0.000 0.309 11 M C 0.639 176.943 176.300 0.006 0.000 1.186 11 M CA -0.239 55.066 55.300 0.008 0.000 1.008 11 M CB 1.934 34.540 32.600 0.009 0.000 1.551 11 M HN -0.290 nan 8.290 nan 0.000 0.477 12 T N 0.478 115.035 114.554 0.005 0.000 2.922 12 T HA 0.277 4.627 4.350 0.000 0.000 0.285 12 T C -1.924 172.778 174.700 0.004 0.000 1.005 12 T CA -1.972 60.131 62.100 0.004 0.000 1.061 12 T CB 1.076 69.946 68.868 0.003 0.000 1.007 12 T HN 0.341 nan 8.240 nan 0.000 0.502 13 P HA -0.135 nan 4.420 nan 0.000 0.218 13 P C 0.963 178.265 177.300 0.003 0.000 1.150 13 P CA 1.325 64.427 63.100 0.003 0.000 0.841 13 P CB 0.063 31.765 31.700 0.003 0.000 0.784 14 A N -0.670 122.151 122.820 0.003 0.000 2.016 14 A HA -0.149 4.171 4.320 0.000 0.000 0.217 14 A C 2.033 179.619 177.584 0.003 0.000 1.162 14 A CA 1.216 53.255 52.037 0.003 0.000 0.662 14 A CB -0.798 18.203 19.000 0.002 0.000 0.812 14 A HN 0.196 nan 8.150 nan 0.000 0.450 15 E N -0.416 119.786 120.200 0.004 0.000 2.216 15 E HA -0.087 4.263 4.350 0.000 0.000 0.192 15 E C 2.191 178.794 176.600 0.005 0.000 0.988 15 E CA 0.552 56.955 56.400 0.004 0.000 0.834 15 E CB -0.058 29.645 29.700 0.005 0.000 0.772 15 E HN 0.537 nan 8.360 nan 0.000 0.479 16 R N 0.995 121.498 120.500 0.005 0.000 2.073 16 R HA -0.069 4.271 4.340 0.000 0.000 0.229 16 R C 2.151 178.453 176.300 0.003 0.000 1.120 16 R CA 1.074 57.177 56.100 0.004 0.000 0.967 16 R CB -0.071 30.232 30.300 0.004 0.000 0.862 16 R HN 0.174 nan 8.270 nan 0.000 0.436 17 E N 0.681 120.883 120.200 0.003 0.000 2.077 17 E HA -0.173 4.177 4.350 0.000 0.000 0.193 17 E C 2.029 178.630 176.600 0.002 0.000 0.989 17 E CA 1.215 57.616 56.400 0.002 0.000 0.800 17 E CB -0.095 29.606 29.700 0.002 0.000 0.746 17 E HN 0.352 nan 8.360 nan 0.000 0.452 18 A N 1.350 124.171 122.820 0.002 0.000 1.969 18 A HA -0.194 4.126 4.320 0.000 0.000 0.218 18 A C 2.047 179.633 177.584 0.002 0.000 1.169 18 A CA 1.518 53.556 52.037 0.002 0.000 0.635 18 A CB -0.239 18.763 19.000 0.003 0.000 0.810 18 A HN 0.103 nan 8.150 nan 0.000 0.445 19 E N -0.347 119.855 120.200 0.003 0.000 2.152 19 E HA -0.094 4.256 4.350 0.000 0.000 0.192 19 E C 1.714 178.315 176.600 0.002 0.000 0.983 19 E CA 0.802 57.205 56.400 0.003 0.000 0.818 19 E CB -0.361 29.342 29.700 0.005 0.000 0.758 19 E HN 0.368 nan 8.360 nan 0.000 0.467 20 L N 1.117 122.341 121.223 0.001 0.000 1.961 20 L HA -0.139 4.201 4.340 0.000 0.000 0.210 20 L C 1.592 178.462 176.870 -0.000 0.000 1.072 20 L CA 2.192 57.032 54.840 0.000 0.000 0.749 20 L CB -0.803 41.256 42.059 0.000 0.000 0.889 20 L HN 0.110 nan 8.230 nan 0.000 0.432 21 D N -0.446 119.954 120.400 0.000 0.000 2.265 21 D HA -0.191 4.449 4.640 0.000 0.000 0.208 21 D C 1.619 177.920 176.300 0.000 0.000 0.977 21 D CA 1.173 55.173 54.000 0.000 0.000 0.871 21 D CB -0.010 40.790 40.800 0.000 0.000 0.925 21 D HN 0.507 nan 8.370 nan 0.000 0.485 22 D N 0.120 120.520 120.400 0.000 0.000 2.120 22 D HA -0.014 4.626 4.640 0.000 0.000 0.202 22 D C 2.461 178.761 176.300 -0.000 0.000 0.972 22 D CA 0.214 54.214 54.000 0.001 0.000 0.837 22 D CB 0.110 40.911 40.800 0.001 0.000 0.989 22 D HN 0.225 nan 8.370 nan 0.000 0.469 23 L N 0.928 122.151 121.223 -0.001 0.000 2.017 23 L HA -0.159 4.181 4.340 0.000 0.000 0.208 23 L C 2.489 179.358 176.870 -0.003 0.000 1.073 23 L CA 1.108 55.946 54.840 -0.002 0.000 0.745 23 L CB -0.278 41.778 42.059 -0.004 0.000 0.894 23 L HN -0.059 nan 8.230 nan 0.000 0.432 24 K N -0.531 119.868 120.400 -0.002 0.000 2.074 24 K HA -0.189 4.131 4.320 0.000 0.000 0.209 24 K C 2.061 178.660 176.600 -0.002 0.000 1.048 24 K CA 2.006 58.292 56.287 -0.002 0.000 0.926 24 K CB -0.370 32.129 32.500 -0.002 0.000 0.713 24 K HN 0.291 nan 8.250 nan 0.000 0.444 25 T N 0.800 115.353 114.554 -0.001 0.000 2.821 25 T HA -0.151 4.199 4.350 0.000 0.000 0.267 25 T C 1.736 176.436 174.700 -0.001 0.000 1.046 25 T CA 1.194 63.294 62.100 -0.001 0.000 1.139 25 T CB -0.060 68.808 68.868 -0.001 0.000 0.871 25 T HN 0.359 nan 8.240 nan 0.000 0.454 26 E N 0.283 120.482 120.200 -0.002 0.000 2.077 26 E HA -0.128 4.222 4.350 0.000 0.000 0.193 26 E C 2.112 178.711 176.600 -0.002 0.000 0.989 26 E CA 0.740 57.139 56.400 -0.002 0.000 0.800 26 E CB -0.132 29.567 29.700 -0.002 0.000 0.746 26 E HN 0.223 nan 8.360 nan 0.000 0.452 27 L N 1.012 122.233 121.223 -0.003 0.000 1.943 27 L HA -0.206 4.134 4.340 0.000 0.000 0.215 27 L C 2.414 179.283 176.870 -0.003 0.000 1.074 27 L CA 1.718 56.556 54.840 -0.003 0.000 0.759 27 L CB -1.058 40.998 42.059 -0.004 0.000 0.888 27 L HN 0.300 nan 8.230 nan 0.000 0.433 28 L N 0.274 121.496 121.223 -0.002 0.000 2.103 28 L HA -0.305 4.035 4.340 0.000 0.000 0.215 28 L C 2.195 179.064 176.870 -0.002 0.000 1.080 28 L CA 2.027 56.866 54.840 -0.002 0.000 0.764 28 L CB -0.969 41.090 42.059 -0.002 0.000 0.890 28 L HN 0.478 nan 8.230 nan 0.000 0.435 29 N N -0.662 118.037 118.700 -0.002 0.000 2.409 29 N HA -0.024 4.716 4.740 0.000 0.000 0.179 29 N C 1.752 177.261 175.510 -0.002 0.000 1.032 29 N CA 1.131 54.180 53.050 -0.001 0.000 0.898 29 N CB -0.195 38.291 38.487 -0.001 0.000 0.971 29 N HN 0.533 nan 8.380 nan 0.000 0.441 30 A N 1.695 124.514 122.820 -0.002 0.000 1.872 30 A HA -0.053 4.267 4.320 0.000 0.000 0.214 30 A C 2.225 179.808 177.584 -0.002 0.000 1.187 30 A CA 0.889 52.925 52.037 -0.002 0.000 0.614 30 A CB -0.356 18.642 19.000 -0.003 0.000 0.826 30 A HN 0.173 nan 8.150 nan 0.000 0.442 31 R N -0.308 120.191 120.500 -0.002 0.000 2.120 31 R HA -0.074 4.266 4.340 0.000 0.000 0.234 31 R C 2.368 178.667 176.300 -0.002 0.000 1.123 31 R CA 1.107 57.206 56.100 -0.002 0.000 0.975 31 R CB -0.429 29.870 30.300 -0.002 0.000 0.866 31 R HN 0.525 nan 8.270 nan 0.000 0.446 32 A N 0.626 123.445 122.820 -0.001 0.000 1.873 32 A HA -0.091 4.229 4.320 0.000 0.000 0.215 32 A C 2.314 179.898 177.584 -0.001 0.000 1.186 32 A CA 1.217 53.253 52.037 -0.001 0.000 0.616 32 A CB -0.495 18.504 19.000 -0.001 0.000 0.823 32 A HN 0.110 nan 8.150 nan 0.000 0.442 33 V N 0.154 120.067 119.914 -0.001 0.000 2.490 33 V HA -0.302 3.818 4.120 0.000 0.000 0.250 33 V C 2.669 178.763 176.094 -0.001 0.000 1.061 33 V CA 2.321 64.620 62.300 -0.001 0.000 1.064 33 V CB -0.745 31.078 31.823 -0.001 0.000 0.670 33 V HN 0.771 nan 8.190 nan 0.000 0.461 34 Q N -0.115 119.684 119.800 -0.001 0.000 2.096 34 Q HA -0.098 4.242 4.340 0.000 0.000 0.197 34 Q C 2.247 178.246 176.000 -0.001 0.000 0.964 34 Q CA 1.452 57.255 55.803 -0.002 0.000 0.838 34 Q CB -0.261 28.476 28.738 -0.002 0.000 0.906 34 Q HN 0.601 nan 8.270 nan 0.000 0.444 35 A N 0.361 123.181 122.820 -0.001 0.000 2.070 35 A HA -0.019 4.301 4.320 0.000 0.000 0.220 35 A C 1.825 179.409 177.584 -0.001 0.000 1.159 35 A CA 1.405 53.441 52.037 -0.001 0.000 0.656 35 A CB -0.453 18.547 19.000 -0.001 0.000 0.800 35 A HN 0.454 nan 8.150 nan 0.000 0.453 36 A N -1.485 121.335 122.820 -0.001 0.000 2.462 36 A HA 0.462 4.782 4.320 0.000 0.000 0.261 36 A C 1.571 179.155 177.584 -0.001 0.000 1.323 36 A CA 0.826 52.862 52.037 -0.001 0.000 0.913 36 A CB -1.122 17.878 19.000 -0.001 0.000 1.028 36 A HN 1.741 nan 8.150 nan 0.000 0.511 37 G N -0.632 108.167 108.800 -0.001 0.000 2.233 37 G HA2 -0.134 3.826 3.960 0.000 0.000 0.270 37 G HA3 -0.134 3.826 3.960 0.000 0.000 0.270 37 G C 0.741 175.641 174.900 -0.001 0.000 1.011 37 G CA 0.376 45.476 45.100 -0.001 0.000 0.762 37 G HN 1.480 nan 8.290 nan 0.000 0.511 38 G N -0.761 108.038 108.800 -0.001 0.000 2.313 38 G HA2 0.577 4.537 3.960 0.000 0.000 0.250 38 G HA3 0.577 4.537 3.960 0.000 0.000 0.250 38 G C 1.033 175.933 174.900 -0.001 0.000 1.281 38 G CA 0.498 45.598 45.100 -0.001 0.000 0.917 38 G HN 1.336 nan 8.290 nan 0.000 0.501 39 A N 4.562 127.381 122.820 -0.001 0.000 2.147 39 A HA 0.235 4.555 4.320 0.000 0.000 0.211 39 A C 0.199 177.782 177.584 -0.001 0.000 1.160 39 A CA 0.342 52.379 52.037 -0.001 0.000 0.781 39 A CB -0.242 18.757 19.000 -0.001 0.000 0.842 39 A HN 0.565 nan 8.150 nan 0.000 0.475 40 P HA -0.046 nan 4.420 nan 0.000 0.274 40 P C -0.202 177.098 177.300 -0.001 0.000 1.370 40 P CA 0.261 63.360 63.100 -0.001 0.000 0.760 40 P CB -0.582 31.118 31.700 -0.000 0.000 1.308 41 E N 0.998 121.197 120.200 -0.001 0.000 2.416 41 E HA 0.158 4.508 4.350 0.000 0.000 0.254 41 E C 0.481 177.080 176.600 -0.002 0.000 1.241 41 E CA -0.005 56.394 56.400 -0.002 0.000 0.969 41 E CB 0.185 29.884 29.700 -0.002 0.000 0.999 41 E HN 0.102 nan 8.360 nan 0.000 0.481 42 N N 0.713 119.412 118.700 -0.002 0.000 2.658 42 N HA 0.091 4.831 4.740 0.000 0.000 0.238 42 N C -2.407 173.101 175.510 -0.004 0.000 1.495 42 N CA -0.515 52.534 53.050 -0.003 0.000 0.883 42 N CB 0.989 39.474 38.487 -0.002 0.000 1.463 42 N HN 0.197 nan 8.380 nan 0.000 0.531 43 P HA -0.254 nan 4.420 nan 0.000 0.232 43 P C 1.535 178.831 177.300 -0.006 0.000 1.150 43 P CA 1.912 65.010 63.100 -0.004 0.000 0.911 43 P CB 0.127 31.825 31.700 -0.004 0.000 0.776 44 G N -1.432 107.365 108.800 -0.006 0.000 2.462 44 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 44 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 44 G C 1.645 176.538 174.900 -0.010 0.000 1.121 44 G CA 0.668 45.763 45.100 -0.008 0.000 0.758 44 G HN 0.302 nan 8.290 nan 0.000 0.559 45 R N -0.665 119.829 120.500 -0.009 0.000 2.075 45 R HA 0.262 4.602 4.340 0.000 0.000 0.220 45 R C 2.444 178.738 176.300 -0.010 0.000 1.118 45 R CA 0.406 56.500 56.100 -0.010 0.000 0.986 45 R CB -0.353 29.942 30.300 -0.008 0.000 0.884 45 R HN 0.405 nan 8.270 nan 0.000 0.439 46 I N 1.703 122.268 120.570 -0.008 0.000 2.530 46 I HA -0.306 3.864 4.170 0.000 0.000 0.257 46 I C 2.207 178.319 176.117 -0.009 0.000 1.179 46 I CA 1.451 62.746 61.300 -0.007 0.000 1.440 46 I CB 0.038 38.035 38.000 -0.006 0.000 1.087 46 I HN 0.088 nan 8.210 nan 0.000 0.440 47 K N 0.247 120.641 120.400 -0.010 0.000 2.166 47 K HA -0.112 4.208 4.320 0.000 0.000 0.201 47 K C 1.883 178.474 176.600 -0.015 0.000 1.052 47 K CA 0.690 56.970 56.287 -0.011 0.000 0.969 47 K CB 0.064 32.557 32.500 -0.011 0.000 0.761 47 K HN 0.218 nan 8.250 nan 0.000 0.459 48 E N 1.305 121.495 120.200 -0.018 0.000 2.072 48 E HA -0.143 4.207 4.350 0.000 0.000 0.191 48 E C 2.088 178.675 176.600 -0.022 0.000 0.985 48 E CA 0.770 57.155 56.400 -0.024 0.000 0.801 48 E CB -0.178 29.505 29.700 -0.028 0.000 0.750 48 E HN 0.341 nan 8.360 nan 0.000 0.452 49 L N 0.539 121.752 121.223 -0.017 0.000 2.127 49 L HA -0.215 4.125 4.340 0.000 0.000 0.211 49 L C 2.610 179.472 176.870 -0.013 0.000 1.089 49 L CA 1.228 56.060 54.840 -0.014 0.000 0.757 49 L CB -0.217 41.836 42.059 -0.010 0.000 0.899 49 L HN 0.078 nan 8.230 nan 0.000 0.434 50 R N -0.208 120.285 120.500 -0.012 0.000 2.057 50 R HA -0.120 4.220 4.340 0.000 0.000 0.229 50 R C 2.319 178.611 176.300 -0.013 0.000 1.136 50 R CA 1.097 57.190 56.100 -0.011 0.000 0.952 50 R CB -0.210 30.084 30.300 -0.010 0.000 0.848 50 R HN 0.298 nan 8.270 nan 0.000 0.430 51 K N 0.621 121.011 120.400 -0.017 0.000 2.057 51 K HA -0.096 4.224 4.320 0.000 0.000 0.207 51 K C 2.222 178.809 176.600 -0.022 0.000 1.049 51 K CA 1.379 57.654 56.287 -0.020 0.000 0.931 51 K CB -0.196 32.288 32.500 -0.026 0.000 0.714 51 K HN 0.141 nan 8.250 nan 0.000 0.440 52 A N 1.686 124.491 122.820 -0.025 0.000 1.883 52 A HA -0.186 4.134 4.320 0.000 0.000 0.217 52 A C 2.127 179.702 177.584 -0.015 0.000 1.186 52 A CA 1.453 53.476 52.037 -0.024 0.000 0.624 52 A CB -0.677 18.308 19.000 -0.024 0.000 0.822 52 A HN 0.200 nan 8.150 nan 0.000 0.444 53 I N -0.386 120.177 120.570 -0.012 0.000 2.286 53 I HA -0.298 3.872 4.170 0.000 0.000 0.248 53 I C 2.960 179.073 176.117 -0.007 0.000 1.115 53 I CA 1.022 62.317 61.300 -0.008 0.000 1.392 53 I CB -0.374 37.622 38.000 -0.007 0.000 1.065 53 I HN 0.391 nan 8.210 nan 0.000 0.418 54 A N 1.027 123.841 122.820 -0.009 0.000 1.877 54 A HA -0.193 4.127 4.320 0.000 0.000 0.216 54 A C 2.404 179.984 177.584 -0.007 0.000 1.186 54 A CA 1.358 53.390 52.037 -0.007 0.000 0.620 54 A CB -0.548 18.447 19.000 -0.009 0.000 0.822 54 A HN 0.292 nan 8.150 nan 0.000 0.443 55 R N -0.358 120.137 120.500 -0.009 0.000 2.097 55 R HA -0.150 4.190 4.340 0.000 0.000 0.236 55 R C 2.078 178.376 176.300 -0.003 0.000 1.135 55 R CA 1.839 57.935 56.100 -0.007 0.000 0.934 55 R CB -0.768 29.525 30.300 -0.011 0.000 0.846 55 R HN 0.574 nan 8.270 nan 0.000 0.431 56 I N 1.179 121.747 120.570 -0.003 0.000 2.145 56 I HA -0.349 3.821 4.170 0.000 0.000 0.244 56 I C 2.393 178.510 176.117 0.000 0.000 1.075 56 I CA 1.632 62.932 61.300 0.000 0.000 1.332 56 I CB -0.392 37.608 38.000 -0.000 0.000 1.033 56 I HN 0.222 nan 8.210 nan 0.000 0.410 57 K N 0.198 120.597 120.400 -0.001 0.000 2.057 57 K HA -0.140 4.180 4.320 0.000 0.000 0.207 57 K C 2.119 178.719 176.600 -0.000 0.000 1.049 57 K CA 1.936 58.223 56.287 -0.001 0.000 0.931 57 K CB -0.291 32.208 32.500 -0.002 0.000 0.714 57 K HN 0.357 nan 8.250 nan 0.000 0.440 58 T N 1.926 116.479 114.554 -0.001 0.000 2.684 58 T HA -0.116 4.234 4.350 0.000 0.000 0.267 58 T C 1.846 176.547 174.700 0.002 0.000 1.036 58 T CA 1.080 63.180 62.100 0.000 0.000 1.148 58 T CB -0.084 68.784 68.868 -0.000 0.000 0.863 58 T HN 0.062 nan 8.240 nan 0.000 0.436 59 I N 1.618 122.190 120.570 0.003 0.000 2.202 59 I HA -0.116 4.054 4.170 0.000 0.000 0.242 59 I C 2.588 178.707 176.117 0.003 0.000 1.091 59 I CA 1.262 62.565 61.300 0.004 0.000 1.368 59 I CB -1.476 36.527 38.000 0.006 0.000 1.058 59 I HN 0.368 nan 8.210 nan 0.000 0.410 60 Q N 0.658 120.459 119.800 0.003 0.000 2.173 60 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 60 Q C 2.279 178.281 176.000 0.002 0.000 0.989 60 Q CA 1.848 57.652 55.803 0.002 0.000 0.872 60 Q CB -0.472 28.267 28.738 0.002 0.000 0.909 60 Q HN 0.656 nan 8.270 nan 0.000 0.420 61 G N 0.815 109.616 108.800 0.002 0.000 2.394 61 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 61 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 61 G C 1.091 175.992 174.900 0.002 0.000 1.165 61 G CA 0.452 45.553 45.100 0.001 0.000 0.784 61 G HN 0.322 nan 8.290 nan 0.000 0.535 62 E N 0.598 120.799 120.200 0.002 0.000 2.072 62 E HA -0.099 4.251 4.350 0.000 0.000 0.191 62 E C 2.343 178.945 176.600 0.003 0.000 0.985 62 E CA 0.952 57.353 56.400 0.003 0.000 0.801 62 E CB -0.046 29.657 29.700 0.003 0.000 0.750 62 E HN 0.341 nan 8.360 nan 0.000 0.452 63 E N -0.382 119.820 120.200 0.003 0.000 2.208 63 E HA -0.066 4.284 4.350 0.000 0.000 0.193 63 E C 1.427 178.029 176.600 0.002 0.000 0.988 63 E CA 0.958 57.360 56.400 0.003 0.000 0.828 63 E CB 0.250 29.952 29.700 0.004 0.000 0.763 63 E HN 0.430 nan 8.360 nan 0.000 0.478 64 G N 1.374 110.176 108.800 0.002 0.000 2.138 64 G HA2 -0.172 3.788 3.960 0.000 0.000 0.193 64 G HA3 -0.172 3.788 3.960 0.000 0.000 0.193 64 G C -0.400 174.501 174.900 0.002 0.000 0.998 64 G CA 0.030 45.131 45.100 0.002 0.000 0.668 64 G HN 0.299 nan 8.290 nan 0.000 0.516 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000