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 1k8a_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 0.000 174.518 174.700 -0.304 0.000 1.109 1 T CA 0.000 61.938 62.100 -0.271 0.000 1.349 1 T CB 0.000 68.799 68.868 -0.114 0.000 0.612 2 V N 2.094 121.946 119.914 -0.105 0.000 2.764 2 V HA 0.106 4.226 4.120 0.000 0.000 0.261 2 V C 1.174 177.275 176.094 0.012 0.000 1.108 2 V CA 1.774 64.068 62.300 -0.010 0.000 1.129 2 V CB -0.806 31.017 31.823 0.001 0.000 0.701 2 V HN 0.531 nan 8.190 nan 0.000 0.495 3 L N 0.261 121.440 121.223 -0.073 0.000 2.353 3 L HA 0.559 4.899 4.340 0.000 0.000 0.270 3 L C -0.346 176.481 176.870 -0.071 0.000 1.003 3 L CA -0.596 54.236 54.840 -0.012 0.000 0.862 3 L CB 0.816 42.867 42.059 -0.013 0.000 1.221 3 L HN 0.196 nan 8.230 nan 0.000 0.430 4 H N 1.952 121.022 119.070 -0.000 0.000 2.509 4 H HA 0.340 4.896 4.556 -0.000 0.000 0.359 4 H C 1.220 176.548 175.328 -0.000 0.000 1.253 4 H CA -0.247 55.801 56.048 -0.000 0.000 1.373 4 H CB 1.027 30.789 29.762 -0.000 0.000 1.555 4 H HN 0.346 nan 8.280 nan 0.000 0.586 5 V N 0.570 120.566 119.914 0.137 0.000 2.343 5 V HA -0.259 3.861 4.120 0.000 0.000 0.247 5 V C 2.076 178.206 176.094 0.061 0.000 1.051 5 V CA 1.805 64.147 62.300 0.071 0.000 1.036 5 V CB -0.558 31.296 31.823 0.052 0.000 0.654 5 V HN 0.700 nan 8.190 nan 0.000 0.451 6 Q N -0.001 119.839 119.800 0.066 0.000 2.030 6 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 6 Q C 2.280 178.299 176.000 0.031 0.000 0.986 6 Q CA 2.124 57.947 55.803 0.033 0.000 0.843 6 Q CB -0.300 28.444 28.738 0.012 0.000 0.904 6 Q HN 0.730 nan 8.270 nan 0.000 0.420 7 E N 0.480 120.708 120.200 0.046 0.000 2.160 7 E HA -0.193 4.157 4.350 0.000 0.000 0.195 7 E C 1.960 178.580 176.600 0.033 0.000 0.991 7 E CA 0.980 57.403 56.400 0.039 0.000 0.810 7 E CB -0.223 29.514 29.700 0.063 0.000 0.742 7 E HN 0.430 nan 8.360 nan 0.000 0.466 8 I N 0.595 121.187 120.570 0.036 0.000 2.439 8 I HA -0.196 3.974 4.170 0.000 0.000 0.251 8 I C 2.383 178.510 176.117 0.018 0.000 1.139 8 I CA 0.934 62.249 61.300 0.024 0.000 1.438 8 I CB -0.136 37.877 38.000 0.022 0.000 1.085 8 I HN -0.013 nan 8.210 nan 0.000 0.427 9 R N 0.420 120.931 120.500 0.018 0.000 2.193 9 R HA -0.067 4.273 4.340 0.000 0.000 0.213 9 R C 1.019 177.325 176.300 0.010 0.000 1.055 9 R CA 0.709 56.816 56.100 0.013 0.000 0.995 9 R CB -0.010 30.298 30.300 0.013 0.000 0.893 9 R HN 0.272 nan 8.270 nan 0.000 0.459 10 D N -0.102 120.304 120.400 0.011 0.000 2.340 10 D HA 0.040 4.680 4.640 0.000 0.000 0.220 10 D C 0.391 176.696 176.300 0.008 0.000 1.039 10 D CA 0.616 54.621 54.000 0.008 0.000 0.866 10 D CB 0.304 41.108 40.800 0.007 0.000 0.913 10 D HN 0.176 nan 8.370 nan 0.000 0.523 11 M N -0.316 119.289 119.600 0.009 0.000 2.359 11 M HA 0.157 4.637 4.480 0.000 0.000 0.322 11 M C 0.683 176.986 176.300 0.006 0.000 1.166 11 M CA -0.160 55.145 55.300 0.008 0.000 1.067 11 M CB 1.803 34.408 32.600 0.009 0.000 1.523 11 M HN -0.282 nan 8.290 nan 0.000 0.467 12 T N 0.554 115.111 114.554 0.005 0.000 2.922 12 T HA 0.274 4.624 4.350 0.000 0.000 0.285 12 T C -1.912 172.790 174.700 0.004 0.000 1.005 12 T CA -1.982 60.121 62.100 0.004 0.000 1.061 12 T CB 1.061 69.931 68.868 0.003 0.000 1.007 12 T HN 0.345 nan 8.240 nan 0.000 0.502 13 P HA -0.125 nan 4.420 nan 0.000 0.218 13 P C 0.973 178.275 177.300 0.003 0.000 1.150 13 P CA 1.302 64.404 63.100 0.003 0.000 0.841 13 P CB 0.053 31.754 31.700 0.003 0.000 0.784 14 A N -0.614 122.208 122.820 0.003 0.000 1.970 14 A HA -0.154 4.166 4.320 0.000 0.000 0.216 14 A C 2.042 179.628 177.584 0.003 0.000 1.170 14 A CA 1.258 53.296 52.037 0.003 0.000 0.645 14 A CB -0.828 18.173 19.000 0.002 0.000 0.816 14 A HN 0.193 nan 8.150 nan 0.000 0.447 15 E N -0.422 119.780 120.200 0.004 0.000 2.216 15 E HA -0.085 4.265 4.350 0.000 0.000 0.192 15 E C 2.201 178.804 176.600 0.005 0.000 0.988 15 E CA 0.535 56.938 56.400 0.004 0.000 0.834 15 E CB -0.064 29.639 29.700 0.005 0.000 0.772 15 E HN 0.531 nan 8.360 nan 0.000 0.479 16 R N 1.008 121.511 120.500 0.005 0.000 2.073 16 R HA -0.085 4.255 4.340 0.000 0.000 0.229 16 R C 2.126 178.428 176.300 0.003 0.000 1.120 16 R CA 1.149 57.252 56.100 0.005 0.000 0.967 16 R CB -0.097 30.206 30.300 0.005 0.000 0.862 16 R HN 0.190 nan 8.270 nan 0.000 0.436 17 E N 0.623 120.825 120.200 0.003 0.000 2.110 17 E HA -0.159 4.191 4.350 0.000 0.000 0.193 17 E C 2.005 178.606 176.600 0.002 0.000 0.988 17 E CA 1.138 57.539 56.400 0.002 0.000 0.804 17 E CB -0.073 29.628 29.700 0.002 0.000 0.745 17 E HN 0.352 nan 8.360 nan 0.000 0.458 18 A N 1.325 124.147 122.820 0.003 0.000 1.968 18 A HA -0.188 4.132 4.320 0.000 0.000 0.217 18 A C 2.055 179.641 177.584 0.003 0.000 1.169 18 A CA 1.448 53.486 52.037 0.002 0.000 0.638 18 A CB -0.208 18.794 19.000 0.003 0.000 0.812 18 A HN 0.089 nan 8.150 nan 0.000 0.446 19 E N -0.248 119.954 120.200 0.003 0.000 2.072 19 E HA -0.100 4.250 4.350 0.000 0.000 0.190 19 E C 1.752 178.353 176.600 0.002 0.000 0.982 19 E CA 0.882 57.284 56.400 0.004 0.000 0.803 19 E CB -0.415 29.288 29.700 0.005 0.000 0.755 19 E HN 0.355 nan 8.360 nan 0.000 0.453 20 L N 1.271 122.495 121.223 0.002 0.000 1.955 20 L HA -0.170 4.170 4.340 0.000 0.000 0.213 20 L C 1.598 178.468 176.870 0.000 0.000 1.072 20 L CA 2.269 57.109 54.840 0.001 0.000 0.755 20 L CB -0.848 41.211 42.059 0.001 0.000 0.888 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 D N -0.460 119.940 120.400 0.000 0.000 2.311 21 D HA -0.189 4.451 4.640 0.000 0.000 0.212 21 D C 1.611 177.911 176.300 0.000 0.000 0.972 21 D CA 1.160 55.160 54.000 0.000 0.000 0.887 21 D CB -0.031 40.769 40.800 0.001 0.000 0.915 21 D HN 0.531 nan 8.370 nan 0.000 0.497 22 D N 0.039 120.440 120.400 0.001 0.000 2.149 22 D HA -0.002 4.638 4.640 0.000 0.000 0.206 22 D C 2.468 178.768 176.300 -0.000 0.000 0.967 22 D CA 0.176 54.177 54.000 0.001 0.000 0.848 22 D CB 0.146 40.947 40.800 0.002 0.000 0.998 22 D HN 0.220 nan 8.370 nan 0.000 0.474 23 L N 1.032 122.255 121.223 -0.001 0.000 2.017 23 L HA -0.168 4.172 4.340 0.000 0.000 0.208 23 L C 2.507 179.375 176.870 -0.003 0.000 1.073 23 L CA 1.138 55.976 54.840 -0.002 0.000 0.745 23 L CB -0.302 41.755 42.059 -0.003 0.000 0.894 23 L HN -0.056 nan 8.230 nan 0.000 0.432 24 K N -0.482 119.917 120.400 -0.002 0.000 2.059 24 K HA -0.203 4.117 4.320 0.000 0.000 0.212 24 K C 2.065 178.664 176.600 -0.002 0.000 1.050 24 K CA 2.111 58.397 56.287 -0.002 0.000 0.927 24 K CB -0.418 32.081 32.500 -0.002 0.000 0.714 24 K HN 0.312 nan 8.250 nan 0.000 0.447 25 T N 0.800 115.353 114.554 -0.001 0.000 2.746 25 T HA -0.164 4.186 4.350 0.000 0.000 0.267 25 T C 1.753 176.452 174.700 -0.001 0.000 1.039 25 T CA 1.291 63.391 62.100 -0.001 0.000 1.142 25 T CB -0.102 68.765 68.868 -0.000 0.000 0.866 25 T HN 0.366 nan 8.240 nan 0.000 0.444 26 E N 0.263 120.462 120.200 -0.002 0.000 2.077 26 E HA -0.137 4.213 4.350 0.000 0.000 0.193 26 E C 2.123 178.722 176.600 -0.003 0.000 0.989 26 E CA 0.768 57.166 56.400 -0.002 0.000 0.800 26 E CB -0.139 29.559 29.700 -0.002 0.000 0.746 26 E HN 0.226 nan 8.360 nan 0.000 0.452 27 L N 0.900 122.121 121.223 -0.003 0.000 1.970 27 L HA -0.192 4.148 4.340 0.000 0.000 0.212 27 L C 2.381 179.249 176.870 -0.003 0.000 1.071 27 L CA 1.599 56.437 54.840 -0.004 0.000 0.751 27 L CB -0.953 41.103 42.059 -0.004 0.000 0.889 27 L HN 0.281 nan 8.230 nan 0.000 0.432 28 L N 0.195 121.416 121.223 -0.002 0.000 2.051 28 L HA -0.282 4.058 4.340 0.000 0.000 0.214 28 L C 2.208 179.077 176.870 -0.002 0.000 1.076 28 L CA 1.945 56.784 54.840 -0.002 0.000 0.758 28 L CB -0.993 41.065 42.059 -0.002 0.000 0.890 28 L HN 0.456 nan 8.230 nan 0.000 0.433 29 N N -0.549 118.150 118.700 -0.002 0.000 2.331 29 N HA -0.035 4.705 4.740 0.000 0.000 0.180 29 N C 1.761 177.270 175.510 -0.002 0.000 1.019 29 N CA 1.156 54.205 53.050 -0.001 0.000 0.881 29 N CB -0.212 38.274 38.487 -0.001 0.000 0.972 29 N HN 0.520 nan 8.380 nan 0.000 0.435 30 A N 1.765 124.584 122.820 -0.002 0.000 1.873 30 A HA -0.058 4.262 4.320 0.000 0.000 0.215 30 A C 2.234 179.817 177.584 -0.002 0.000 1.186 30 A CA 0.893 52.929 52.037 -0.002 0.000 0.616 30 A CB -0.380 18.618 19.000 -0.003 0.000 0.823 30 A HN 0.171 nan 8.150 nan 0.000 0.442 31 R N -0.371 120.128 120.500 -0.002 0.000 2.127 31 R HA -0.105 4.236 4.340 0.000 0.000 0.238 31 R C 2.365 178.664 176.300 -0.002 0.000 1.134 31 R CA 1.158 57.257 56.100 -0.002 0.000 0.975 31 R CB -0.428 29.870 30.300 -0.002 0.000 0.865 31 R HN 0.529 nan 8.270 nan 0.000 0.447 32 A N 0.506 123.325 122.820 -0.002 0.000 1.898 32 A HA -0.079 4.241 4.320 0.000 0.000 0.216 32 A C 2.302 179.885 177.584 -0.001 0.000 1.181 32 A CA 1.115 53.151 52.037 -0.001 0.000 0.620 32 A CB -0.375 18.625 19.000 -0.001 0.000 0.819 32 A HN 0.113 nan 8.150 nan 0.000 0.442 33 V N 0.050 119.963 119.914 -0.001 0.000 2.490 33 V HA -0.281 3.839 4.120 0.000 0.000 0.250 33 V C 2.663 178.756 176.094 -0.001 0.000 1.061 33 V CA 2.263 64.562 62.300 -0.001 0.000 1.064 33 V CB -0.665 31.157 31.823 -0.001 0.000 0.670 33 V HN 0.775 nan 8.190 nan 0.000 0.461 34 Q N -0.063 119.736 119.800 -0.002 0.000 2.096 34 Q HA -0.104 4.236 4.340 0.000 0.000 0.197 34 Q C 2.224 178.223 176.000 -0.001 0.000 0.964 34 Q CA 1.495 57.297 55.803 -0.002 0.000 0.838 34 Q CB -0.255 28.482 28.738 -0.002 0.000 0.906 34 Q HN 0.601 nan 8.270 nan 0.000 0.444 35 A N 0.321 123.141 122.820 -0.001 0.000 2.125 35 A HA 0.003 4.323 4.320 0.000 0.000 0.219 35 A C 1.816 179.399 177.584 -0.001 0.000 1.156 35 A CA 1.362 53.398 52.037 -0.001 0.000 0.671 35 A CB -0.424 18.575 19.000 -0.001 0.000 0.794 35 A HN 0.452 nan 8.150 nan 0.000 0.459 36 A N -1.526 121.293 122.820 -0.001 0.000 2.507 36 A HA 0.463 4.783 4.320 0.000 0.000 0.270 36 A C 1.585 179.169 177.584 -0.001 0.000 1.318 36 A CA 0.834 52.871 52.037 -0.001 0.000 0.924 36 A CB -1.101 17.898 19.000 -0.001 0.000 1.061 36 A HN 1.729 nan 8.150 nan 0.000 0.516 37 G N -0.677 108.122 108.800 -0.001 0.000 2.187 37 G HA2 -0.142 3.818 3.960 0.000 0.000 0.261 37 G HA3 -0.142 3.818 3.960 0.000 0.000 0.261 37 G C 0.782 175.681 174.900 -0.001 0.000 1.000 37 G CA 0.406 45.505 45.100 -0.001 0.000 0.718 37 G HN 1.518 nan 8.290 nan 0.000 0.519 38 G N -0.638 108.161 108.800 -0.001 0.000 2.272 38 G HA2 0.554 4.514 3.960 0.000 0.000 0.247 38 G HA3 0.554 4.514 3.960 0.000 0.000 0.247 38 G C 1.043 175.942 174.900 -0.001 0.000 1.272 38 G CA 0.556 45.655 45.100 -0.001 0.000 0.921 38 G HN 1.367 nan 8.290 nan 0.000 0.495 39 A N 4.509 127.329 122.820 -0.001 0.000 2.147 39 A HA 0.251 4.571 4.320 0.000 0.000 0.211 39 A C 0.125 177.708 177.584 -0.001 0.000 1.160 39 A CA 0.303 52.339 52.037 -0.001 0.000 0.781 39 A CB -0.177 18.822 19.000 -0.001 0.000 0.842 39 A HN 0.567 nan 8.150 nan 0.000 0.475 40 P HA -0.025 nan 4.420 nan 0.000 0.288 40 P C -0.221 177.079 177.300 -0.001 0.000 1.448 40 P CA 0.254 63.353 63.100 -0.001 0.000 0.764 40 P CB -0.585 31.115 31.700 -0.001 0.000 1.472 41 E N 0.984 121.183 120.200 -0.001 0.000 2.416 41 E HA 0.184 4.534 4.350 0.000 0.000 0.254 41 E C 0.478 177.076 176.600 -0.002 0.000 1.241 41 E CA -0.093 56.305 56.400 -0.002 0.000 0.969 41 E CB 0.224 29.923 29.700 -0.002 0.000 0.999 41 E HN 0.094 nan 8.360 nan 0.000 0.481 42 N N 0.710 119.409 118.700 -0.003 0.000 2.658 42 N HA 0.093 4.833 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 -0.525 52.523 53.050 -0.003 0.000 0.883 42 N CB 1.016 39.501 38.487 -0.003 0.000 1.463 42 N HN 0.197 nan 8.380 nan 0.000 0.531 43 P HA -0.253 nan 4.420 nan 0.000 0.232 43 P C 1.533 178.829 177.300 -0.006 0.000 1.150 43 P CA 1.921 65.018 63.100 -0.005 0.000 0.911 43 P CB 0.134 31.831 31.700 -0.004 0.000 0.776 44 G N -1.439 107.357 108.800 -0.007 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 1.643 176.537 174.900 -0.011 0.000 1.121 44 G CA 0.679 45.774 45.100 -0.009 0.000 0.758 44 G HN 0.300 nan 8.290 nan 0.000 0.559 45 R N -0.634 119.860 120.500 -0.010 0.000 2.075 45 R HA 0.256 4.596 4.340 0.000 0.000 0.220 45 R C 2.455 178.749 176.300 -0.011 0.000 1.118 45 R CA 0.442 56.535 56.100 -0.011 0.000 0.986 45 R CB -0.390 29.905 30.300 -0.009 0.000 0.884 45 R HN 0.398 nan 8.270 nan 0.000 0.439 46 I N 1.745 122.310 120.570 -0.008 0.000 2.502 46 I HA -0.325 3.845 4.170 0.000 0.000 0.258 46 I C 2.197 178.309 176.117 -0.009 0.000 1.172 46 I CA 1.482 62.778 61.300 -0.008 0.000 1.430 46 I CB 0.031 38.028 38.000 -0.006 0.000 1.086 46 I HN 0.102 nan 8.210 nan 0.000 0.440 47 K N 0.228 120.622 120.400 -0.010 0.000 2.166 47 K HA -0.109 4.211 4.320 0.000 0.000 0.201 47 K C 1.902 178.493 176.600 -0.015 0.000 1.052 47 K CA 0.661 56.941 56.287 -0.012 0.000 0.969 47 K CB 0.052 32.545 32.500 -0.011 0.000 0.761 47 K HN 0.215 nan 8.250 nan 0.000 0.459 48 E N 1.330 121.519 120.200 -0.018 0.000 2.072 48 E HA -0.148 4.202 4.350 0.000 0.000 0.191 48 E C 2.092 178.679 176.600 -0.022 0.000 0.985 48 E CA 0.769 57.154 56.400 -0.025 0.000 0.801 48 E CB -0.184 29.498 29.700 -0.029 0.000 0.750 48 E HN 0.342 nan 8.360 nan 0.000 0.452 49 L N 0.539 121.752 121.223 -0.017 0.000 2.081 49 L HA -0.232 4.108 4.340 0.000 0.000 0.212 49 L C 2.613 179.476 176.870 -0.012 0.000 1.080 49 L CA 1.336 56.168 54.840 -0.013 0.000 0.754 49 L CB -0.237 41.816 42.059 -0.010 0.000 0.893 49 L HN 0.086 nan 8.230 nan 0.000 0.433 50 R N -0.300 120.192 120.500 -0.012 0.000 2.062 50 R HA -0.117 4.223 4.340 0.000 0.000 0.229 50 R C 2.314 178.607 176.300 -0.012 0.000 1.128 50 R CA 1.039 57.133 56.100 -0.011 0.000 0.960 50 R CB -0.198 30.096 30.300 -0.009 0.000 0.855 50 R HN 0.307 nan 8.270 nan 0.000 0.432 51 K N 0.627 121.018 120.400 -0.016 0.000 2.057 51 K HA -0.078 4.242 4.320 0.000 0.000 0.207 51 K C 2.225 178.813 176.600 -0.020 0.000 1.049 51 K CA 1.327 57.603 56.287 -0.019 0.000 0.931 51 K CB -0.172 32.314 32.500 -0.025 0.000 0.714 51 K HN 0.134 nan 8.250 nan 0.000 0.440 52 A N 1.742 124.548 122.820 -0.023 0.000 1.883 52 A HA -0.184 4.136 4.320 0.000 0.000 0.217 52 A C 2.122 179.698 177.584 -0.013 0.000 1.186 52 A CA 1.444 53.468 52.037 -0.022 0.000 0.624 52 A CB -0.694 18.293 19.000 -0.022 0.000 0.822 52 A HN 0.197 nan 8.150 nan 0.000 0.444 53 I N -0.317 120.247 120.570 -0.011 0.000 2.264 53 I HA -0.316 3.854 4.170 0.000 0.000 0.248 53 I C 2.962 179.076 176.117 -0.006 0.000 1.111 53 I CA 1.015 62.311 61.300 -0.007 0.000 1.382 53 I CB -0.424 37.572 38.000 -0.006 0.000 1.060 53 I HN 0.400 nan 8.210 nan 0.000 0.418 54 A N 1.155 123.970 122.820 -0.008 0.000 1.845 54 A HA -0.210 4.110 4.320 0.000 0.000 0.215 54 A C 2.413 179.994 177.584 -0.005 0.000 1.195 54 A CA 1.505 53.538 52.037 -0.006 0.000 0.616 54 A CB -0.628 18.368 19.000 -0.008 0.000 0.832 54 A HN 0.291 nan 8.150 nan 0.000 0.443 55 R N -0.398 120.098 120.500 -0.007 0.000 2.115 55 R HA -0.177 4.163 4.340 0.000 0.000 0.239 55 R C 2.094 178.393 176.300 -0.001 0.000 1.133 55 R CA 1.890 57.987 56.100 -0.005 0.000 0.935 55 R CB -0.824 29.471 30.300 -0.008 0.000 0.853 55 R HN 0.597 nan 8.270 nan 0.000 0.433 56 I N 1.118 121.688 120.570 -0.001 0.000 2.151 56 I HA -0.339 3.831 4.170 0.000 0.000 0.243 56 I C 2.415 178.533 176.117 0.001 0.000 1.080 56 I CA 1.618 62.919 61.300 0.001 0.000 1.339 56 I CB -0.404 37.596 38.000 0.001 0.000 1.039 56 I HN 0.221 nan 8.210 nan 0.000 0.409 57 K N 0.189 120.589 120.400 -0.000 0.000 2.097 57 K HA -0.143 4.177 4.320 0.000 0.000 0.206 57 K C 2.122 178.722 176.600 0.000 0.000 1.049 57 K CA 1.907 58.194 56.287 -0.000 0.000 0.933 57 K CB -0.260 32.240 32.500 -0.001 0.000 0.717 57 K HN 0.358 nan 8.250 nan 0.000 0.442 58 T N 1.802 116.356 114.554 0.000 0.000 2.746 58 T HA -0.091 4.259 4.350 0.000 0.000 0.267 58 T C 1.826 176.527 174.700 0.002 0.000 1.039 58 T CA 0.967 63.068 62.100 0.001 0.000 1.142 58 T CB -0.050 68.818 68.868 0.001 0.000 0.866 58 T HN 0.059 nan 8.240 nan 0.000 0.444 59 I N 1.664 122.236 120.570 0.003 0.000 2.252 59 I HA -0.114 4.056 4.170 0.000 0.000 0.245 59 I C 2.546 178.666 176.117 0.004 0.000 1.102 59 I CA 1.259 62.562 61.300 0.005 0.000 1.385 59 I CB -1.432 36.572 38.000 0.007 0.000 1.064 59 I HN 0.371 nan 8.210 nan 0.000 0.414 60 Q N 0.632 120.433 119.800 0.003 0.000 2.152 60 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 60 Q C 2.302 178.303 176.000 0.002 0.000 0.985 60 Q CA 1.772 57.577 55.803 0.003 0.000 0.863 60 Q CB -0.438 28.301 28.738 0.002 0.000 0.904 60 Q HN 0.646 nan 8.270 nan 0.000 0.422 61 G N 0.928 109.730 108.800 0.002 0.000 2.394 61 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 61 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 61 G C 1.097 175.999 174.900 0.002 0.000 1.165 61 G CA 0.525 45.626 45.100 0.002 0.000 0.784 61 G HN 0.319 nan 8.290 nan 0.000 0.535 62 E N 0.598 120.800 120.200 0.003 0.000 2.051 62 E HA -0.114 4.236 4.350 0.000 0.000 0.192 62 E C 2.396 178.998 176.600 0.003 0.000 0.991 62 E CA 1.040 57.442 56.400 0.003 0.000 0.799 62 E CB -0.085 29.617 29.700 0.004 0.000 0.748 62 E HN 0.338 nan 8.360 nan 0.000 0.449 63 E N -0.405 119.797 120.200 0.003 0.000 2.204 63 E HA -0.087 4.263 4.350 0.000 0.000 0.194 63 E C 1.404 178.005 176.600 0.003 0.000 0.989 63 E CA 0.998 57.399 56.400 0.003 0.000 0.824 63 E CB 0.134 29.837 29.700 0.004 0.000 0.756 63 E HN 0.449 nan 8.360 nan 0.000 0.477 64 G N 1.414 110.215 108.800 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 -0.441 174.460 174.900 0.002 0.000 0.998 64 G CA 0.037 45.138 45.100 0.002 0.000 0.668 64 G HN 0.301 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