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 3ccs_1_V 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 0.000 174.617 174.700 -0.138 0.000 1.109 1 T CA 0.000 62.016 62.100 -0.141 0.000 1.349 1 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 2 V N 1.573 121.479 119.914 -0.013 0.000 2.357 2 V HA -0.042 4.078 4.120 0.000 0.000 0.257 2 V C 1.470 177.616 176.094 0.088 0.000 1.082 2 V CA 2.167 64.501 62.300 0.056 0.000 1.078 2 V CB -0.734 31.107 31.823 0.031 0.000 0.663 2 V HN 0.556 nan 8.190 nan 0.000 0.455 3 L N -0.004 121.212 121.223 -0.012 0.000 2.262 3 L HA 0.497 4.837 4.340 0.000 0.000 0.288 3 L C -0.379 176.446 176.870 -0.075 0.000 1.035 3 L CA -0.190 54.657 54.840 0.013 0.000 0.820 3 L CB 0.626 42.682 42.059 -0.005 0.000 1.204 3 L HN 0.261 nan 8.230 nan 0.000 0.424 4 H N 2.207 121.277 119.070 -0.000 0.000 2.525 4 H HA 0.357 4.913 4.556 -0.000 0.000 0.340 4 H C 1.157 176.485 175.328 -0.000 0.000 1.168 4 H CA -0.538 55.510 56.048 -0.000 0.000 1.247 4 H CB 1.498 31.260 29.762 -0.000 0.000 1.568 4 H HN 0.379 nan 8.280 nan 0.000 0.536 5 V N 0.974 120.954 119.914 0.110 0.000 2.287 5 V HA -0.300 3.820 4.120 0.000 0.000 0.248 5 V C 2.443 178.573 176.094 0.060 0.000 1.053 5 V CA 2.218 64.554 62.300 0.060 0.000 1.027 5 V CB -0.481 31.368 31.823 0.043 0.000 0.646 5 V HN 0.804 nan 8.190 nan 0.000 0.447 6 Q N 0.034 119.878 119.800 0.074 0.000 2.096 6 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 6 Q C 2.203 178.225 176.000 0.037 0.000 0.982 6 Q CA 2.185 58.013 55.803 0.043 0.000 0.850 6 Q CB -0.102 28.652 28.738 0.027 0.000 0.901 6 Q HN 0.762 nan 8.270 nan 0.000 0.422 7 E N 0.017 120.251 120.200 0.057 0.000 2.150 7 E HA -0.131 4.219 4.350 0.000 0.000 0.193 7 E C 1.997 178.619 176.600 0.036 0.000 0.985 7 E CA 0.983 57.410 56.400 0.045 0.000 0.814 7 E CB 0.006 29.747 29.700 0.069 0.000 0.752 7 E HN 0.474 nan 8.360 nan 0.000 0.466 8 I N 0.688 121.281 120.570 0.039 0.000 2.406 8 I HA -0.174 3.996 4.170 0.000 0.000 0.249 8 I C 2.372 178.500 176.117 0.019 0.000 1.122 8 I CA 0.770 62.085 61.300 0.026 0.000 1.431 8 I CB -0.162 37.852 38.000 0.022 0.000 1.087 8 I HN -0.010 nan 8.210 nan 0.000 0.424 9 R N 0.632 121.144 120.500 0.020 0.000 2.148 9 R HA -0.118 4.222 4.340 0.000 0.000 0.223 9 R C 1.432 177.739 176.300 0.011 0.000 1.088 9 R CA 1.023 57.132 56.100 0.014 0.000 0.985 9 R CB -0.245 30.064 30.300 0.014 0.000 0.880 9 R HN 0.334 nan 8.270 nan 0.000 0.451 10 D N 0.355 120.762 120.400 0.012 0.000 2.269 10 D HA -0.015 4.625 4.640 0.000 0.000 0.208 10 D C 0.958 177.263 176.300 0.008 0.000 0.963 10 D CA 0.749 54.754 54.000 0.008 0.000 0.864 10 D CB 0.124 40.929 40.800 0.007 0.000 0.936 10 D HN 0.125 nan 8.370 nan 0.000 0.505 11 M N -0.253 119.353 119.600 0.010 0.000 2.113 11 M HA 0.036 4.516 4.480 0.000 0.000 0.288 11 M C 0.869 177.173 176.300 0.006 0.000 1.225 11 M CA 0.579 55.883 55.300 0.008 0.000 1.148 11 M CB 0.666 33.272 32.600 0.010 0.000 1.388 11 M HN -0.222 nan 8.290 nan 0.000 0.469 12 T N -0.259 114.298 114.554 0.005 0.000 2.945 12 T HA 0.314 4.664 4.350 0.000 0.000 0.286 12 T C -1.965 172.738 174.700 0.004 0.000 1.025 12 T CA -2.083 60.020 62.100 0.004 0.000 1.039 12 T CB 1.339 70.209 68.868 0.003 0.000 1.068 12 T HN 0.328 nan 8.240 nan 0.000 0.497 13 P HA -0.113 nan 4.420 nan 0.000 0.216 13 P C 1.019 178.321 177.300 0.003 0.000 1.154 13 P CA 1.363 64.465 63.100 0.003 0.000 0.865 13 P CB 0.068 31.769 31.700 0.003 0.000 0.789 14 A N -0.580 122.242 122.820 0.003 0.000 2.014 14 A HA -0.175 4.145 4.320 0.000 0.000 0.218 14 A C 2.038 179.624 177.584 0.003 0.000 1.163 14 A CA 1.343 53.382 52.037 0.003 0.000 0.652 14 A CB -0.915 18.087 19.000 0.002 0.000 0.808 14 A HN 0.205 nan 8.150 nan 0.000 0.449 15 E N -0.510 119.692 120.200 0.004 0.000 2.216 15 E HA -0.085 4.265 4.350 0.000 0.000 0.192 15 E C 2.197 178.800 176.600 0.005 0.000 0.988 15 E CA 0.495 56.898 56.400 0.005 0.000 0.834 15 E CB -0.054 29.649 29.700 0.005 0.000 0.772 15 E HN 0.535 nan 8.360 nan 0.000 0.479 16 R N 0.715 121.218 120.500 0.005 0.000 2.075 16 R HA -0.043 4.297 4.340 0.000 0.000 0.226 16 R C 2.107 178.409 176.300 0.004 0.000 1.114 16 R CA 0.671 56.774 56.100 0.005 0.000 0.972 16 R CB -0.025 30.277 30.300 0.005 0.000 0.869 16 R HN 0.088 nan 8.270 nan 0.000 0.437 17 E N 0.986 121.188 120.200 0.003 0.000 2.085 17 E HA -0.172 4.178 4.350 0.000 0.000 0.194 17 E C 1.976 178.577 176.600 0.002 0.000 0.994 17 E CA 1.477 57.879 56.400 0.002 0.000 0.801 17 E CB -0.123 29.578 29.700 0.002 0.000 0.743 17 E HN 0.315 nan 8.360 nan 0.000 0.453 18 A N 1.138 123.959 122.820 0.003 0.000 1.898 18 A HA -0.181 4.139 4.320 0.000 0.000 0.216 18 A C 2.108 179.693 177.584 0.003 0.000 1.181 18 A CA 1.703 53.741 52.037 0.003 0.000 0.620 18 A CB -0.359 18.643 19.000 0.003 0.000 0.819 18 A HN 0.138 nan 8.150 nan 0.000 0.442 19 E N -0.403 119.799 120.200 0.004 0.000 2.204 19 E HA -0.128 4.222 4.350 0.000 0.000 0.194 19 E C 1.684 178.285 176.600 0.003 0.000 0.989 19 E CA 0.835 57.237 56.400 0.004 0.000 0.824 19 E CB -0.327 29.377 29.700 0.006 0.000 0.756 19 E HN 0.396 nan 8.360 nan 0.000 0.477 20 L N 0.748 121.973 121.223 0.002 0.000 2.027 20 L HA -0.115 4.225 4.340 0.000 0.000 0.206 20 L C 1.552 178.422 176.870 0.000 0.000 1.074 20 L CA 1.981 56.822 54.840 0.001 0.000 0.745 20 L CB -0.539 41.521 42.059 0.001 0.000 0.898 20 L HN 0.096 nan 8.230 nan 0.000 0.433 21 D N -0.426 119.974 120.400 0.001 0.000 2.178 21 D HA -0.175 4.465 4.640 0.000 0.000 0.201 21 D C 1.632 177.932 176.300 0.001 0.000 0.980 21 D CA 1.269 55.269 54.000 0.001 0.000 0.842 21 D CB -0.044 40.757 40.800 0.001 0.000 0.948 21 D HN 0.426 nan 8.370 nan 0.000 0.472 22 D N 0.360 120.761 120.400 0.001 0.000 2.144 22 D HA -0.054 4.586 4.640 0.000 0.000 0.200 22 D C 2.399 178.700 176.300 0.001 0.000 0.978 22 D CA 0.301 54.302 54.000 0.001 0.000 0.833 22 D CB -0.109 40.693 40.800 0.002 0.000 0.961 22 D HN 0.249 nan 8.370 nan 0.000 0.470 23 L N 0.532 121.755 121.223 0.000 0.000 2.044 23 L HA -0.098 4.242 4.340 0.000 0.000 0.205 23 L C 2.431 179.300 176.870 -0.002 0.000 1.075 23 L CA 0.948 55.787 54.840 -0.001 0.000 0.747 23 L CB -0.226 41.831 42.059 -0.002 0.000 0.903 23 L HN -0.065 nan 8.230 nan 0.000 0.435 24 K N -0.532 119.867 120.400 -0.002 0.000 2.103 24 K HA -0.159 4.161 4.320 0.000 0.000 0.207 24 K C 2.031 178.630 176.600 -0.001 0.000 1.048 24 K CA 1.850 58.136 56.287 -0.002 0.000 0.930 24 K CB -0.126 32.373 32.500 -0.001 0.000 0.716 24 K HN 0.291 nan 8.250 nan 0.000 0.444 25 T N 0.511 115.064 114.554 -0.001 0.000 2.812 25 T HA -0.123 4.227 4.350 0.000 0.000 0.264 25 T C 1.658 176.358 174.700 -0.001 0.000 1.042 25 T CA 0.970 63.070 62.100 -0.001 0.000 1.140 25 T CB -0.025 68.843 68.868 -0.000 0.000 0.870 25 T HN 0.337 nan 8.240 nan 0.000 0.445 26 E N 0.460 120.659 120.200 -0.001 0.000 2.110 26 E HA -0.131 4.219 4.350 0.000 0.000 0.193 26 E C 2.124 178.723 176.600 -0.002 0.000 0.988 26 E CA 0.710 57.110 56.400 -0.001 0.000 0.804 26 E CB -0.104 29.595 29.700 -0.001 0.000 0.745 26 E HN 0.249 nan 8.360 nan 0.000 0.458 27 L N 0.948 122.170 121.223 -0.002 0.000 1.976 27 L HA -0.166 4.174 4.340 0.000 0.000 0.209 27 L C 2.338 179.207 176.870 -0.002 0.000 1.071 27 L CA 1.538 56.376 54.840 -0.003 0.000 0.746 27 L CB -0.882 41.175 42.059 -0.003 0.000 0.890 27 L HN 0.265 nan 8.230 nan 0.000 0.432 28 L N 0.215 121.436 121.223 -0.002 0.000 2.079 28 L HA -0.196 4.144 4.340 0.000 0.000 0.210 28 L C 2.015 178.884 176.870 -0.001 0.000 1.081 28 L CA 1.766 56.605 54.840 -0.002 0.000 0.752 28 L CB -1.118 40.940 42.059 -0.001 0.000 0.896 28 L HN 0.411 nan 8.230 nan 0.000 0.433 29 N N -0.368 118.332 118.700 -0.001 0.000 2.550 29 N HA 0.017 4.757 4.740 0.000 0.000 0.186 29 N C 1.532 177.042 175.510 -0.001 0.000 1.110 29 N CA 0.978 54.027 53.050 -0.001 0.000 0.912 29 N CB 0.009 38.495 38.487 -0.001 0.000 0.968 29 N HN 0.556 nan 8.380 nan 0.000 0.448 30 A N 0.534 123.353 122.820 -0.002 0.000 1.973 30 A HA 0.133 4.453 4.320 0.000 0.000 0.210 30 A C 2.159 179.742 177.584 -0.002 0.000 1.200 30 A CA 0.180 52.216 52.037 -0.002 0.000 0.707 30 A CB 0.051 19.049 19.000 -0.002 0.000 0.862 30 A HN 0.061 nan 8.150 nan 0.000 0.461 31 R N -0.117 120.381 120.500 -0.002 0.000 2.148 31 R HA -0.015 4.325 4.340 0.000 0.000 0.227 31 R C 2.287 178.587 176.300 -0.002 0.000 1.103 31 R CA 1.010 57.109 56.100 -0.002 0.000 0.983 31 R CB -0.281 30.017 30.300 -0.002 0.000 0.874 31 R HN 0.498 nan 8.270 nan 0.000 0.451 32 A N 0.502 123.321 122.820 -0.001 0.000 1.897 32 A HA -0.077 4.243 4.320 0.000 0.000 0.215 32 A C 2.263 179.846 177.584 -0.001 0.000 1.181 32 A CA 1.054 53.091 52.037 -0.001 0.000 0.620 32 A CB -0.322 18.677 19.000 -0.001 0.000 0.821 32 A HN 0.096 nan 8.150 nan 0.000 0.443 33 V N 0.019 119.932 119.914 -0.001 0.000 2.358 33 V HA -0.284 3.836 4.120 0.000 0.000 0.246 33 V C 2.655 178.749 176.094 -0.001 0.000 1.047 33 V CA 2.191 64.490 62.300 -0.001 0.000 1.035 33 V CB -0.760 31.063 31.823 -0.001 0.000 0.658 33 V HN 0.756 nan 8.190 nan 0.000 0.452 34 Q N -0.347 119.452 119.800 -0.001 0.000 2.291 34 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 34 Q C 2.167 178.166 176.000 -0.001 0.000 0.970 34 Q CA 1.347 57.150 55.803 -0.001 0.000 0.876 34 Q CB -0.142 28.595 28.738 -0.002 0.000 0.935 34 Q HN 0.669 nan 8.270 nan 0.000 0.455 35 A N 0.399 123.218 122.820 -0.001 0.000 1.929 35 A HA 0.051 4.371 4.320 0.000 0.000 0.216 35 A C 1.904 179.487 177.584 -0.001 0.000 1.176 35 A CA 1.251 53.287 52.037 -0.001 0.000 0.628 35 A CB -0.377 18.622 19.000 -0.001 0.000 0.816 35 A HN 0.412 nan 8.150 nan 0.000 0.444 36 A N -0.867 121.952 122.820 -0.001 0.000 2.476 36 A HA 0.456 4.776 4.320 0.000 0.000 0.263 36 A C 1.399 178.983 177.584 -0.001 0.000 1.342 36 A CA 0.673 52.709 52.037 -0.001 0.000 0.926 36 A CB -1.419 17.581 19.000 -0.001 0.000 1.019 36 A HN 1.788 nan 8.150 nan 0.000 0.515 37 G N -0.248 108.551 108.800 -0.001 0.000 2.366 37 G HA2 -0.052 3.908 3.960 0.000 0.000 0.299 37 G HA3 -0.052 3.908 3.960 0.000 0.000 0.299 37 G C 0.656 175.555 174.900 -0.001 0.000 1.020 37 G CA 0.290 45.389 45.100 -0.001 0.000 1.026 37 G HN 1.382 nan 8.290 nan 0.000 0.512 38 G N -1.219 107.580 108.800 -0.001 0.000 2.432 38 G HA2 0.592 4.552 3.960 0.000 0.000 0.239 38 G HA3 0.592 4.552 3.960 0.000 0.000 0.239 38 G C 1.060 175.959 174.900 -0.001 0.000 1.291 38 G CA 0.387 45.487 45.100 -0.001 0.000 0.863 38 G HN 1.378 nan 8.290 nan 0.000 0.560 39 A N 3.206 126.026 122.820 -0.001 0.000 2.014 39 A HA 0.252 4.572 4.320 0.000 0.000 0.210 39 A C 0.317 177.900 177.584 -0.001 0.000 1.188 39 A CA 0.506 52.543 52.037 -0.001 0.000 0.731 39 A CB -0.354 18.646 19.000 -0.000 0.000 0.858 39 A HN 0.570 nan 8.150 nan 0.000 0.464 40 P HA 0.046 nan 4.420 nan 0.000 0.279 40 P C -0.242 177.058 177.300 -0.001 0.000 1.451 40 P CA 0.134 63.234 63.100 -0.000 0.000 0.783 40 P CB -0.403 31.297 31.700 -0.000 0.000 1.490 41 E N 1.071 121.270 120.200 -0.001 0.000 2.410 41 E HA 0.176 4.526 4.350 0.000 0.000 0.255 41 E C 0.228 176.827 176.600 -0.001 0.000 1.194 41 E CA -0.011 56.389 56.400 -0.001 0.000 0.955 41 E CB 0.271 29.970 29.700 -0.002 0.000 0.988 41 E HN 0.107 nan 8.360 nan 0.000 0.461 42 N N 1.256 119.955 118.700 -0.002 0.000 2.751 42 N HA 0.118 4.858 4.740 0.000 0.000 0.238 42 N C -2.393 173.115 175.510 -0.003 0.000 1.351 42 N CA -0.791 52.258 53.050 -0.002 0.000 0.751 42 N CB 1.419 39.905 38.487 -0.002 0.000 1.342 42 N HN 0.165 nan 8.380 nan 0.000 0.540 43 P HA -0.175 nan 4.420 nan 0.000 0.219 43 P C 1.427 178.724 177.300 -0.005 0.000 1.151 43 P CA 1.431 64.529 63.100 -0.004 0.000 0.850 43 P CB 0.327 32.025 31.700 -0.004 0.000 0.784 44 G N -1.133 107.664 108.800 -0.006 0.000 2.421 44 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 44 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 44 G C 1.708 176.603 174.900 -0.010 0.000 1.143 44 G CA 0.348 45.444 45.100 -0.008 0.000 0.784 44 G HN 0.228 nan 8.290 nan 0.000 0.541 45 R N -0.144 120.351 120.500 -0.008 0.000 2.062 45 R HA 0.194 4.534 4.340 0.000 0.000 0.226 45 R C 2.406 178.701 176.300 -0.009 0.000 1.125 45 R CA 0.724 56.819 56.100 -0.009 0.000 0.966 45 R CB -0.339 29.957 30.300 -0.006 0.000 0.861 45 R HN 0.351 nan 8.270 nan 0.000 0.433 46 I N 1.338 121.904 120.570 -0.007 0.000 2.530 46 I HA -0.296 3.874 4.170 0.000 0.000 0.257 46 I C 2.219 178.331 176.117 -0.008 0.000 1.179 46 I CA 1.417 62.713 61.300 -0.007 0.000 1.440 46 I CB -0.019 37.977 38.000 -0.005 0.000 1.087 46 I HN 0.196 nan 8.210 nan 0.000 0.440 47 K N 0.359 120.753 120.400 -0.010 0.000 2.076 47 K HA -0.152 4.168 4.320 0.000 0.000 0.204 47 K C 1.924 178.515 176.600 -0.015 0.000 1.051 47 K CA 0.980 57.261 56.287 -0.011 0.000 0.949 47 K CB 0.030 32.524 32.500 -0.011 0.000 0.726 47 K HN 0.234 nan 8.250 nan 0.000 0.443 48 E N 1.196 121.386 120.200 -0.017 0.000 2.110 48 E HA -0.172 4.178 4.350 0.000 0.000 0.193 48 E C 2.111 178.698 176.600 -0.022 0.000 0.988 48 E CA 0.821 57.207 56.400 -0.024 0.000 0.804 48 E CB -0.192 29.491 29.700 -0.027 0.000 0.745 48 E HN 0.354 nan 8.360 nan 0.000 0.458 49 L N 0.464 121.677 121.223 -0.016 0.000 2.079 49 L HA -0.213 4.127 4.340 0.000 0.000 0.210 49 L C 2.655 179.518 176.870 -0.012 0.000 1.081 49 L CA 1.299 56.131 54.840 -0.013 0.000 0.752 49 L CB -0.249 41.805 42.059 -0.009 0.000 0.896 49 L HN 0.067 nan 8.230 nan 0.000 0.433 50 R N -0.309 120.184 120.500 -0.012 0.000 2.075 50 R HA -0.127 4.213 4.340 0.000 0.000 0.232 50 R C 2.313 178.605 176.300 -0.013 0.000 1.126 50 R CA 1.063 57.157 56.100 -0.011 0.000 0.963 50 R CB -0.156 30.138 30.300 -0.010 0.000 0.858 50 R HN 0.335 nan 8.270 nan 0.000 0.435 51 K N 0.377 120.766 120.400 -0.017 0.000 2.057 51 K HA -0.038 4.282 4.320 0.000 0.000 0.206 51 K C 2.188 178.775 176.600 -0.022 0.000 1.050 51 K CA 1.171 57.445 56.287 -0.021 0.000 0.935 51 K CB -0.099 32.385 32.500 -0.027 0.000 0.715 51 K HN 0.115 nan 8.250 nan 0.000 0.439 52 A N 1.908 124.713 122.820 -0.024 0.000 1.865 52 A HA -0.174 4.146 4.320 0.000 0.000 0.217 52 A C 2.125 179.700 177.584 -0.014 0.000 1.191 52 A CA 1.377 53.400 52.037 -0.023 0.000 0.623 52 A CB -0.698 18.289 19.000 -0.021 0.000 0.826 52 A HN 0.176 nan 8.150 nan 0.000 0.444 53 I N -0.251 120.313 120.570 -0.011 0.000 2.264 53 I HA -0.330 3.840 4.170 0.000 0.000 0.248 53 I C 2.945 179.058 176.117 -0.007 0.000 1.111 53 I CA 1.129 62.425 61.300 -0.007 0.000 1.382 53 I CB -0.410 37.587 38.000 -0.006 0.000 1.060 53 I HN 0.403 nan 8.210 nan 0.000 0.418 54 A N 0.875 123.690 122.820 -0.009 0.000 1.898 54 A HA -0.187 4.133 4.320 0.000 0.000 0.216 54 A C 2.406 179.986 177.584 -0.007 0.000 1.181 54 A CA 1.335 53.368 52.037 -0.008 0.000 0.620 54 A CB -0.505 18.489 19.000 -0.009 0.000 0.819 54 A HN 0.310 nan 8.150 nan 0.000 0.442 55 R N -0.481 120.013 120.500 -0.010 0.000 2.073 55 R HA -0.062 4.279 4.340 0.000 0.000 0.234 55 R C 2.034 178.333 176.300 -0.003 0.000 1.134 55 R CA 1.650 57.746 56.100 -0.007 0.000 0.952 55 R CB -0.549 29.743 30.300 -0.012 0.000 0.850 55 R HN 0.570 nan 8.270 nan 0.000 0.433 56 I N 1.075 121.643 120.570 -0.002 0.000 2.208 56 I HA -0.303 3.867 4.170 0.000 0.000 0.245 56 I C 2.197 178.315 176.117 0.001 0.000 1.097 56 I CA 1.500 62.801 61.300 0.001 0.000 1.363 56 I CB -0.273 37.727 38.000 0.001 0.000 1.051 56 I HN 0.154 nan 8.210 nan 0.000 0.413 57 K N 0.170 120.569 120.400 -0.001 0.000 2.097 57 K HA -0.121 4.199 4.320 0.000 0.000 0.206 57 K C 2.083 178.683 176.600 -0.000 0.000 1.049 57 K CA 1.764 58.051 56.287 -0.001 0.000 0.933 57 K CB -0.233 32.266 32.500 -0.002 0.000 0.717 57 K HN 0.324 nan 8.250 nan 0.000 0.442 58 T N 1.593 116.146 114.554 -0.001 0.000 2.857 58 T HA -0.041 4.309 4.350 0.000 0.000 0.266 58 T C 1.795 176.496 174.700 0.002 0.000 1.048 58 T CA 0.759 62.859 62.100 -0.000 0.000 1.139 58 T CB 0.013 68.880 68.868 -0.001 0.000 0.874 58 T HN 0.047 nan 8.240 nan 0.000 0.455 59 I N 1.642 122.213 120.570 0.002 0.000 2.233 59 I HA -0.087 4.083 4.170 0.000 0.000 0.243 59 I C 2.534 178.653 176.117 0.004 0.000 1.093 59 I CA 1.247 62.550 61.300 0.004 0.000 1.380 59 I CB -1.381 36.623 38.000 0.006 0.000 1.067 59 I HN 0.339 nan 8.210 nan 0.000 0.413 60 Q N 0.638 120.440 119.800 0.003 0.000 2.152 60 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 60 Q C 2.287 178.288 176.000 0.002 0.000 0.985 60 Q CA 1.748 57.553 55.803 0.002 0.000 0.863 60 Q CB -0.437 28.302 28.738 0.002 0.000 0.904 60 Q HN 0.643 nan 8.270 nan 0.000 0.422 61 G N 0.900 109.701 108.800 0.002 0.000 2.414 61 G HA2 -0.251 3.709 3.960 0.000 0.000 0.215 61 G HA3 -0.251 3.709 3.960 0.000 0.000 0.215 61 G C 1.059 175.960 174.900 0.002 0.000 1.188 61 G CA 0.699 45.800 45.100 0.001 0.000 0.783 61 G HN 0.320 nan 8.290 nan 0.000 0.537 62 E N 0.548 120.749 120.200 0.002 0.000 2.038 62 E HA -0.111 4.239 4.350 0.000 0.000 0.195 62 E C 2.229 178.830 176.600 0.003 0.000 1.000 62 E CA 1.044 57.445 56.400 0.003 0.000 0.803 62 E CB -0.066 29.636 29.700 0.003 0.000 0.750 62 E HN 0.276 nan 8.360 nan 0.000 0.448 63 E N -0.251 119.951 120.200 0.003 0.000 2.515 63 E HA -0.059 4.291 4.350 0.000 0.000 0.201 63 E C 1.084 177.686 176.600 0.003 0.000 1.071 63 E CA 0.781 57.183 56.400 0.003 0.000 0.880 63 E CB -0.019 29.683 29.700 0.004 0.000 0.828 63 E HN 0.460 nan 8.360 nan 0.000 0.540 64 G N 1.678 110.480 108.800 0.002 0.000 2.160 64 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 64 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 64 G C -0.316 174.585 174.900 0.002 0.000 1.008 64 G CA 0.551 45.652 45.100 0.002 0.000 0.724 64 G HN 0.405 nan 8.290 nan 0.000 0.514 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