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 1vqo_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 0.000 174.537 174.700 -0.271 0.000 1.109 1 T CA 0.000 61.958 62.100 -0.238 0.000 1.349 1 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 2 V N 2.001 121.866 119.914 -0.083 0.000 2.311 2 V HA -0.013 4.107 4.120 0.000 0.000 0.256 2 V C 1.534 177.657 176.094 0.048 0.000 1.077 2 V CA 2.228 64.536 62.300 0.013 0.000 1.067 2 V CB -0.799 31.031 31.823 0.012 0.000 0.659 2 V HN 0.589 nan 8.190 nan 0.000 0.451 3 L N -0.208 120.991 121.223 -0.040 0.000 2.282 3 L HA 0.540 4.880 4.340 0.000 0.000 0.288 3 L C -0.399 176.422 176.870 -0.082 0.000 1.033 3 L CA -0.172 54.677 54.840 0.015 0.000 0.807 3 L CB 0.921 42.980 42.059 -0.001 0.000 1.209 3 L HN 0.263 nan 8.230 nan 0.000 0.423 4 H N 2.238 121.308 119.070 -0.000 0.000 2.595 4 H HA 0.410 4.966 4.556 -0.000 0.000 0.346 4 H C 1.060 176.388 175.328 -0.000 0.000 1.181 4 H CA -0.552 55.496 56.048 -0.000 0.000 1.242 4 H CB 1.478 31.241 29.762 -0.000 0.000 1.652 4 H HN 0.388 nan 8.280 nan 0.000 0.548 5 V N 0.587 120.574 119.914 0.122 0.000 2.332 5 V HA -0.275 3.845 4.120 0.000 0.000 0.248 5 V C 2.176 178.306 176.094 0.060 0.000 1.055 5 V CA 1.834 64.173 62.300 0.065 0.000 1.038 5 V CB -0.484 31.367 31.823 0.047 0.000 0.651 5 V HN 0.718 nan 8.190 nan 0.000 0.450 6 Q N -0.054 119.787 119.800 0.069 0.000 1.985 6 Q HA -0.287 4.053 4.340 0.000 0.000 0.207 6 Q C 2.353 178.373 176.000 0.034 0.000 0.996 6 Q CA 2.357 58.182 55.803 0.037 0.000 0.851 6 Q CB -0.301 28.447 28.738 0.017 0.000 0.921 6 Q HN 0.741 nan 8.270 nan 0.000 0.418 7 E N 0.348 120.575 120.200 0.046 0.000 2.136 7 E HA -0.245 4.105 4.350 0.000 0.000 0.202 7 E C 2.002 178.621 176.600 0.032 0.000 1.019 7 E CA 1.410 57.833 56.400 0.038 0.000 0.819 7 E CB -0.372 29.364 29.700 0.061 0.000 0.739 7 E HN 0.417 nan 8.360 nan 0.000 0.458 8 I N 0.718 121.310 120.570 0.037 0.000 2.202 8 I HA -0.246 3.924 4.170 0.000 0.000 0.242 8 I C 2.587 178.715 176.117 0.018 0.000 1.091 8 I CA 1.123 62.438 61.300 0.025 0.000 1.368 8 I CB -0.285 37.729 38.000 0.023 0.000 1.058 8 I HN 0.042 nan 8.210 nan 0.000 0.410 9 R N 0.592 121.103 120.500 0.019 0.000 2.148 9 R HA -0.137 4.203 4.340 0.000 0.000 0.227 9 R C 1.388 177.695 176.300 0.010 0.000 1.103 9 R CA 1.094 57.202 56.100 0.013 0.000 0.983 9 R CB -0.348 29.960 30.300 0.013 0.000 0.874 9 R HN 0.407 nan 8.270 nan 0.000 0.451 10 D N 0.321 120.728 120.400 0.011 0.000 2.347 10 D HA -0.003 4.637 4.640 0.000 0.000 0.215 10 D C 0.704 177.008 176.300 0.007 0.000 0.976 10 D CA 0.730 54.735 54.000 0.008 0.000 0.884 10 D CB 0.158 40.962 40.800 0.007 0.000 0.915 10 D HN 0.184 nan 8.370 nan 0.000 0.526 11 M N -0.047 119.558 119.600 0.009 0.000 2.255 11 M HA 0.091 4.571 4.480 0.000 0.000 0.336 11 M C 0.858 177.162 176.300 0.006 0.000 1.135 11 M CA 0.073 55.377 55.300 0.008 0.000 1.145 11 M CB 1.445 34.051 32.600 0.009 0.000 1.473 11 M HN -0.276 nan 8.290 nan 0.000 0.462 12 T N 1.075 115.632 114.554 0.005 0.000 2.849 12 T HA 0.220 4.570 4.350 0.000 0.000 0.284 12 T C -1.815 172.888 174.700 0.004 0.000 1.004 12 T CA -1.829 60.273 62.100 0.004 0.000 1.021 12 T CB 0.901 69.771 68.868 0.003 0.000 1.013 12 T HN 0.381 nan 8.240 nan 0.000 0.527 13 P HA -0.106 nan 4.420 nan 0.000 0.216 13 P C 1.147 178.449 177.300 0.003 0.000 1.154 13 P CA 1.562 64.664 63.100 0.003 0.000 0.865 13 P CB -0.046 31.656 31.700 0.003 0.000 0.789 14 A N -0.402 122.419 122.820 0.003 0.000 1.972 14 A HA -0.228 4.092 4.320 0.000 0.000 0.219 14 A C 2.078 179.664 177.584 0.003 0.000 1.169 14 A CA 1.650 53.688 52.037 0.003 0.000 0.635 14 A CB -1.081 17.921 19.000 0.002 0.000 0.810 14 A HN 0.220 nan 8.150 nan 0.000 0.446 15 E N -0.462 119.741 120.200 0.004 0.000 2.107 15 E HA -0.132 4.218 4.350 0.000 0.000 0.191 15 E C 2.304 178.907 176.600 0.005 0.000 0.982 15 E CA 0.804 57.207 56.400 0.005 0.000 0.809 15 E CB -0.143 29.560 29.700 0.005 0.000 0.756 15 E HN 0.528 nan 8.360 nan 0.000 0.459 16 R N 1.035 121.538 120.500 0.005 0.000 2.073 16 R HA -0.124 4.216 4.340 0.000 0.000 0.234 16 R C 2.167 178.469 176.300 0.004 0.000 1.134 16 R CA 1.219 57.322 56.100 0.005 0.000 0.952 16 R CB -0.243 30.060 30.300 0.005 0.000 0.850 16 R HN 0.265 nan 8.270 nan 0.000 0.433 17 E N 0.657 120.859 120.200 0.003 0.000 2.110 17 E HA -0.146 4.204 4.350 0.000 0.000 0.193 17 E C 2.050 178.651 176.600 0.002 0.000 0.988 17 E CA 1.082 57.484 56.400 0.002 0.000 0.804 17 E CB -0.071 29.630 29.700 0.002 0.000 0.745 17 E HN 0.344 nan 8.360 nan 0.000 0.458 18 A N 1.465 124.286 122.820 0.003 0.000 1.898 18 A HA -0.211 4.109 4.320 0.000 0.000 0.216 18 A C 2.072 179.658 177.584 0.003 0.000 1.181 18 A CA 1.575 53.614 52.037 0.003 0.000 0.620 18 A CB -0.329 18.673 19.000 0.003 0.000 0.819 18 A HN 0.113 nan 8.150 nan 0.000 0.442 19 E N -0.323 119.880 120.200 0.004 0.000 2.153 19 E HA -0.145 4.205 4.350 0.000 0.000 0.194 19 E C 1.701 178.303 176.600 0.003 0.000 0.988 19 E CA 0.988 57.390 56.400 0.004 0.000 0.811 19 E CB -0.356 29.348 29.700 0.006 0.000 0.746 19 E HN 0.417 nan 8.360 nan 0.000 0.466 20 L N 0.812 122.036 121.223 0.002 0.000 1.988 20 L HA -0.148 4.192 4.340 0.000 0.000 0.207 20 L C 1.619 178.489 176.870 0.001 0.000 1.071 20 L CA 2.158 56.999 54.840 0.001 0.000 0.744 20 L CB -0.687 41.373 42.059 0.001 0.000 0.893 20 L HN 0.101 nan 8.230 nan 0.000 0.433 21 D N -0.276 120.125 120.400 0.001 0.000 2.123 21 D HA -0.204 4.436 4.640 0.000 0.000 0.196 21 D C 1.742 178.042 176.300 0.001 0.000 0.992 21 D CA 1.568 55.568 54.000 0.001 0.000 0.833 21 D CB -0.173 40.627 40.800 0.001 0.000 0.954 21 D HN 0.480 nan 8.370 nan 0.000 0.455 22 D N 0.591 120.992 120.400 0.001 0.000 2.097 22 D HA -0.094 4.546 4.640 0.000 0.000 0.195 22 D C 2.479 178.780 176.300 0.001 0.000 0.989 22 D CA 0.407 54.408 54.000 0.001 0.000 0.827 22 D CB -0.233 40.568 40.800 0.003 0.000 0.966 22 D HN 0.239 nan 8.370 nan 0.000 0.456 23 L N 0.822 122.045 121.223 0.000 0.000 2.017 23 L HA -0.175 4.165 4.340 0.000 0.000 0.208 23 L C 2.517 179.386 176.870 -0.002 0.000 1.073 23 L CA 1.186 56.025 54.840 -0.001 0.000 0.745 23 L CB -0.266 41.792 42.059 -0.002 0.000 0.894 23 L HN -0.031 nan 8.230 nan 0.000 0.432 24 K N -0.643 119.756 120.400 -0.001 0.000 2.063 24 K HA -0.171 4.149 4.320 0.000 0.000 0.208 24 K C 2.039 178.638 176.600 -0.001 0.000 1.048 24 K CA 1.923 58.209 56.287 -0.001 0.000 0.928 24 K CB -0.312 32.187 32.500 -0.001 0.000 0.713 24 K HN 0.313 nan 8.250 nan 0.000 0.442 25 T N 0.903 115.457 114.554 -0.001 0.000 2.746 25 T HA -0.169 4.181 4.350 0.000 0.000 0.267 25 T C 1.741 176.441 174.700 -0.001 0.000 1.039 25 T CA 1.278 63.378 62.100 -0.000 0.000 1.142 25 T CB -0.098 68.770 68.868 0.000 0.000 0.866 25 T HN 0.366 nan 8.240 nan 0.000 0.444 26 E N 0.293 120.492 120.200 -0.001 0.000 2.110 26 E HA -0.133 4.217 4.350 0.000 0.000 0.193 26 E C 2.135 178.733 176.600 -0.002 0.000 0.988 26 E CA 0.764 57.163 56.400 -0.001 0.000 0.804 26 E CB -0.129 29.570 29.700 -0.001 0.000 0.745 26 E HN 0.263 nan 8.360 nan 0.000 0.458 27 L N 0.763 121.984 121.223 -0.002 0.000 1.994 27 L HA -0.142 4.198 4.340 0.000 0.000 0.208 27 L C 2.295 179.164 176.870 -0.002 0.000 1.071 27 L CA 1.402 56.240 54.840 -0.003 0.000 0.745 27 L CB -0.742 41.315 42.059 -0.003 0.000 0.892 27 L HN 0.241 nan 8.230 nan 0.000 0.431 28 L N 0.190 121.412 121.223 -0.002 0.000 2.042 28 L HA -0.250 4.090 4.340 0.000 0.000 0.210 28 L C 2.270 179.139 176.870 -0.001 0.000 1.076 28 L CA 1.860 56.699 54.840 -0.001 0.000 0.749 28 L CB -0.960 41.098 42.059 -0.001 0.000 0.893 28 L HN 0.422 nan 8.230 nan 0.000 0.432 29 N N -0.401 118.299 118.700 -0.001 0.000 2.244 29 N HA -0.097 4.643 4.740 0.000 0.000 0.183 29 N C 1.772 177.281 175.510 -0.001 0.000 1.016 29 N CA 1.270 54.319 53.050 -0.001 0.000 0.866 29 N CB -0.270 38.217 38.487 -0.001 0.000 0.980 29 N HN 0.513 nan 8.380 nan 0.000 0.430 30 A N 1.906 124.725 122.820 -0.002 0.000 1.845 30 A HA -0.096 4.224 4.320 0.000 0.000 0.215 30 A C 2.228 179.811 177.584 -0.002 0.000 1.195 30 A CA 1.113 53.149 52.037 -0.002 0.000 0.616 30 A CB -0.530 18.468 19.000 -0.003 0.000 0.832 30 A HN 0.199 nan 8.150 nan 0.000 0.443 31 R N -0.444 120.055 120.500 -0.002 0.000 2.159 31 R HA -0.111 4.229 4.340 0.000 0.000 0.237 31 R C 2.336 178.635 176.300 -0.001 0.000 1.131 31 R CA 1.099 57.198 56.100 -0.002 0.000 0.982 31 R CB -0.429 29.870 30.300 -0.002 0.000 0.868 31 R HN 0.553 nan 8.270 nan 0.000 0.453 32 A N 0.463 123.282 122.820 -0.001 0.000 1.854 32 A HA -0.079 4.241 4.320 0.000 0.000 0.214 32 A C 2.289 179.872 177.584 -0.001 0.000 1.192 32 A CA 1.139 53.175 52.037 -0.001 0.000 0.611 32 A CB -0.464 18.535 19.000 -0.001 0.000 0.832 32 A HN 0.107 nan 8.150 nan 0.000 0.442 33 V N 0.281 120.195 119.914 -0.001 0.000 2.490 33 V HA -0.293 3.827 4.120 0.000 0.000 0.250 33 V C 2.655 178.749 176.094 -0.001 0.000 1.061 33 V CA 2.256 64.555 62.300 -0.001 0.000 1.064 33 V CB -0.795 31.027 31.823 -0.001 0.000 0.670 33 V HN 0.763 nan 8.190 nan 0.000 0.461 34 Q N -0.219 119.580 119.800 -0.001 0.000 2.172 34 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 34 Q C 2.238 178.237 176.000 -0.001 0.000 0.964 34 Q CA 1.409 57.211 55.803 -0.001 0.000 0.855 34 Q CB -0.183 28.554 28.738 -0.002 0.000 0.918 34 Q HN 0.634 nan 8.270 nan 0.000 0.444 35 A N 0.497 123.316 122.820 -0.001 0.000 1.969 35 A HA 0.011 4.331 4.320 0.000 0.000 0.218 35 A C 2.042 179.626 177.584 -0.001 0.000 1.169 35 A CA 1.343 53.380 52.037 -0.001 0.000 0.635 35 A CB -0.541 18.458 19.000 -0.001 0.000 0.810 35 A HN 0.462 nan 8.150 nan 0.000 0.445 36 A N -1.503 121.316 122.820 -0.001 0.000 2.259 36 A HA 0.418 4.738 4.320 0.000 0.000 0.208 36 A C 1.734 179.318 177.584 -0.001 0.000 1.201 36 A CA 1.071 53.108 52.037 -0.001 0.000 0.824 36 A CB -1.124 17.876 19.000 -0.001 0.000 0.838 36 A HN 1.817 nan 8.150 nan 0.000 0.485 37 G N -1.095 107.704 108.800 -0.001 0.000 2.166 37 G HA2 -0.105 3.855 3.960 0.000 0.000 0.260 37 G HA3 -0.105 3.855 3.960 0.000 0.000 0.260 37 G C 0.805 175.705 174.900 -0.001 0.000 0.986 37 G CA 0.434 45.534 45.100 -0.001 0.000 0.683 37 G HN 1.508 nan 8.290 nan 0.000 0.527 38 G N -0.826 107.974 108.800 -0.001 0.000 2.391 38 G HA2 0.519 4.479 3.960 0.000 0.000 0.234 38 G HA3 0.519 4.479 3.960 0.000 0.000 0.234 38 G C 1.084 175.984 174.900 -0.001 0.000 1.284 38 G CA 0.691 45.790 45.100 -0.001 0.000 0.873 38 G HN 1.431 nan 8.290 nan 0.000 0.549 39 A N 3.221 126.041 122.820 -0.001 0.000 2.140 39 A HA 0.297 4.617 4.320 0.000 0.000 0.209 39 A C -0.141 177.442 177.584 -0.001 0.000 1.181 39 A CA 0.293 52.329 52.037 -0.001 0.000 0.824 39 A CB -0.107 18.893 19.000 -0.001 0.000 0.879 39 A HN 0.573 nan 8.150 nan 0.000 0.480 40 P HA 0.067 nan 4.420 nan 0.000 0.277 40 P C -0.410 176.890 177.300 -0.001 0.000 1.617 40 P CA 0.321 63.420 63.100 -0.000 0.000 0.829 40 P CB -0.522 31.178 31.700 -0.000 0.000 1.774 41 E N 0.881 121.081 120.200 -0.001 0.000 2.292 41 E HA 0.351 4.701 4.350 0.000 0.000 0.258 41 E C 0.245 176.844 176.600 -0.001 0.000 1.115 41 E CA -0.773 55.626 56.400 -0.001 0.000 0.929 41 E CB 0.579 30.278 29.700 -0.002 0.000 1.161 41 E HN 0.086 nan 8.360 nan 0.000 0.453 42 N N 0.947 119.646 118.700 -0.002 0.000 2.732 42 N HA 0.125 4.865 4.740 0.000 0.000 0.235 42 N C -2.414 173.094 175.510 -0.003 0.000 1.466 42 N CA -0.771 52.277 53.050 -0.002 0.000 0.751 42 N CB 1.280 39.766 38.487 -0.002 0.000 1.317 42 N HN 0.186 nan 8.380 nan 0.000 0.525 43 P HA -0.228 nan 4.420 nan 0.000 0.223 43 P C 1.468 178.765 177.300 -0.006 0.000 1.153 43 P CA 1.527 64.625 63.100 -0.004 0.000 0.853 43 P CB 0.302 32.000 31.700 -0.004 0.000 0.777 44 G N -0.827 107.969 108.800 -0.006 0.000 2.404 44 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 44 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 44 G C 1.635 176.529 174.900 -0.010 0.000 1.174 44 G CA 0.465 45.560 45.100 -0.008 0.000 0.780 44 G HN 0.233 nan 8.290 nan 0.000 0.537 45 R N -0.312 120.183 120.500 -0.009 0.000 2.081 45 R HA 0.057 4.397 4.340 0.000 0.000 0.235 45 R C 2.525 178.820 176.300 -0.009 0.000 1.131 45 R CA 1.079 57.173 56.100 -0.010 0.000 0.960 45 R CB -0.503 29.793 30.300 -0.007 0.000 0.856 45 R HN 0.421 nan 8.270 nan 0.000 0.436 46 I N 1.345 121.910 120.570 -0.007 0.000 2.399 46 I HA -0.338 3.832 4.170 0.000 0.000 0.254 46 I C 2.367 178.479 176.117 -0.008 0.000 1.146 46 I CA 1.493 62.789 61.300 -0.007 0.000 1.412 46 I CB -0.003 37.994 38.000 -0.005 0.000 1.076 46 I HN 0.116 nan 8.210 nan 0.000 0.432 47 K N 0.146 120.541 120.400 -0.010 0.000 2.137 47 K HA -0.120 4.200 4.320 0.000 0.000 0.202 47 K C 1.914 178.505 176.600 -0.015 0.000 1.052 47 K CA 0.737 57.018 56.287 -0.011 0.000 0.961 47 K CB 0.066 32.559 32.500 -0.011 0.000 0.741 47 K HN 0.208 nan 8.250 nan 0.000 0.452 48 E N 1.266 121.456 120.200 -0.017 0.000 2.072 48 E HA -0.150 4.200 4.350 0.000 0.000 0.191 48 E C 2.109 178.696 176.600 -0.021 0.000 0.985 48 E CA 0.801 57.187 56.400 -0.023 0.000 0.801 48 E CB -0.157 29.527 29.700 -0.026 0.000 0.750 48 E HN 0.344 nan 8.360 nan 0.000 0.452 49 L N 0.533 121.747 121.223 -0.015 0.000 2.012 49 L HA -0.221 4.119 4.340 0.000 0.000 0.210 49 L C 2.693 179.556 176.870 -0.012 0.000 1.073 49 L CA 1.409 56.242 54.840 -0.012 0.000 0.748 49 L CB -0.393 41.661 42.059 -0.009 0.000 0.891 49 L HN 0.076 nan 8.230 nan 0.000 0.431 50 R N 0.109 120.602 120.500 -0.011 0.000 2.080 50 R HA -0.194 4.146 4.340 0.000 0.000 0.236 50 R C 2.346 178.639 176.300 -0.012 0.000 1.137 50 R CA 1.527 57.620 56.100 -0.010 0.000 0.943 50 R CB -0.338 29.956 30.300 -0.009 0.000 0.846 50 R HN 0.363 nan 8.270 nan 0.000 0.431 51 K N 0.300 120.690 120.400 -0.016 0.000 2.057 51 K HA -0.086 4.234 4.320 0.000 0.000 0.207 51 K C 2.235 178.823 176.600 -0.020 0.000 1.049 51 K CA 1.266 57.542 56.287 -0.019 0.000 0.931 51 K CB -0.177 32.309 32.500 -0.025 0.000 0.714 51 K HN 0.165 nan 8.250 nan 0.000 0.440 52 A N 1.721 124.528 122.820 -0.022 0.000 1.883 52 A HA -0.177 4.143 4.320 0.000 0.000 0.217 52 A C 2.113 179.689 177.584 -0.012 0.000 1.186 52 A CA 1.428 53.453 52.037 -0.020 0.000 0.624 52 A CB -0.655 18.333 19.000 -0.019 0.000 0.822 52 A HN 0.196 nan 8.150 nan 0.000 0.444 53 I N -0.384 120.180 120.570 -0.010 0.000 2.361 53 I HA -0.264 3.906 4.170 0.000 0.000 0.251 53 I C 2.884 178.997 176.117 -0.006 0.000 1.133 53 I CA 0.953 62.249 61.300 -0.006 0.000 1.413 53 I CB -0.313 37.684 38.000 -0.005 0.000 1.073 53 I HN 0.376 nan 8.210 nan 0.000 0.424 54 A N 0.868 123.683 122.820 -0.007 0.000 1.930 54 A HA -0.144 4.176 4.320 0.000 0.000 0.217 54 A C 2.415 179.995 177.584 -0.006 0.000 1.175 54 A CA 1.097 53.131 52.037 -0.006 0.000 0.627 54 A CB -0.413 18.583 19.000 -0.008 0.000 0.815 54 A HN 0.284 nan 8.150 nan 0.000 0.443 55 R N -0.439 120.056 120.500 -0.008 0.000 2.070 55 R HA -0.059 4.281 4.340 0.000 0.000 0.233 55 R C 2.035 178.334 176.300 -0.001 0.000 1.137 55 R CA 1.674 57.770 56.100 -0.006 0.000 0.945 55 R CB -0.578 29.716 30.300 -0.010 0.000 0.845 55 R HN 0.549 nan 8.270 nan 0.000 0.430 56 I N 1.163 121.732 120.570 -0.001 0.000 2.208 56 I HA -0.310 3.860 4.170 0.000 0.000 0.245 56 I C 2.286 178.404 176.117 0.001 0.000 1.097 56 I CA 1.522 62.823 61.300 0.001 0.000 1.363 56 I CB -0.262 37.739 38.000 0.001 0.000 1.051 56 I HN 0.167 nan 8.210 nan 0.000 0.413 57 K N 0.102 120.502 120.400 -0.000 0.000 2.097 57 K HA -0.132 4.188 4.320 0.000 0.000 0.206 57 K C 2.110 178.710 176.600 0.000 0.000 1.049 57 K CA 1.818 58.105 56.287 -0.000 0.000 0.933 57 K CB -0.264 32.235 32.500 -0.001 0.000 0.717 57 K HN 0.325 nan 8.250 nan 0.000 0.442 58 T N 1.800 116.354 114.554 -0.000 0.000 2.777 58 T HA -0.076 4.274 4.350 0.000 0.000 0.266 58 T C 1.825 176.526 174.700 0.002 0.000 1.040 58 T CA 0.892 62.992 62.100 0.000 0.000 1.141 58 T CB -0.043 68.825 68.868 -0.000 0.000 0.868 58 T HN 0.051 nan 8.240 nan 0.000 0.444 59 I N 1.763 122.335 120.570 0.003 0.000 2.226 59 I HA -0.135 4.035 4.170 0.000 0.000 0.245 59 I C 2.512 178.631 176.117 0.004 0.000 1.100 59 I CA 1.395 62.697 61.300 0.004 0.000 1.374 59 I CB -1.385 36.619 38.000 0.006 0.000 1.057 59 I HN 0.388 nan 8.210 nan 0.000 0.413 60 Q N 0.465 120.267 119.800 0.003 0.000 2.181 60 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 60 Q C 2.290 178.291 176.000 0.002 0.000 0.980 60 Q CA 1.575 57.380 55.803 0.003 0.000 0.862 60 Q CB -0.381 28.358 28.738 0.002 0.000 0.905 60 Q HN 0.638 nan 8.270 nan 0.000 0.429 61 G N 0.763 109.565 108.800 0.002 0.000 2.396 61 G HA2 -0.208 3.752 3.960 0.000 0.000 0.214 61 G HA3 -0.208 3.752 3.960 0.000 0.000 0.214 61 G C 1.084 175.985 174.900 0.002 0.000 1.166 61 G CA 0.333 45.434 45.100 0.002 0.000 0.793 61 G HN 0.267 nan 8.290 nan 0.000 0.533 62 E N 0.432 120.634 120.200 0.002 0.000 2.031 62 E HA -0.119 4.231 4.350 0.000 0.000 0.193 62 E C 2.441 179.043 176.600 0.003 0.000 0.994 62 E CA 1.128 57.530 56.400 0.003 0.000 0.800 62 E CB 0.012 29.714 29.700 0.003 0.000 0.752 62 E HN 0.311 nan 8.360 nan 0.000 0.447 63 E N -0.832 119.370 120.200 0.003 0.000 2.274 63 E HA -0.068 4.282 4.350 0.000 0.000 0.194 63 E C 1.344 177.946 176.600 0.002 0.000 0.996 63 E CA 0.932 57.334 56.400 0.003 0.000 0.840 63 E CB 0.293 29.996 29.700 0.004 0.000 0.772 63 E HN 0.431 nan 8.360 nan 0.000 0.491 64 G N 1.312 110.114 108.800 0.002 0.000 2.144 64 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 64 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 64 G C -0.282 174.619 174.900 0.002 0.000 0.988 64 G CA 0.134 45.235 45.100 0.002 0.000 0.659 64 G HN 0.356 nan 8.290 nan 0.000 0.522 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