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 1m1k_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 0.000 174.536 174.700 -0.273 0.000 1.109 1 T CA 0.000 61.955 62.100 -0.242 0.000 1.349 1 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 2 V N 2.087 121.944 119.914 -0.095 0.000 2.764 2 V HA 0.127 4.247 4.120 0.000 0.000 0.261 2 V C 1.122 177.218 176.094 0.004 0.000 1.108 2 V CA 1.715 64.010 62.300 -0.009 0.000 1.129 2 V CB -0.801 31.023 31.823 0.002 0.000 0.701 2 V HN 0.524 nan 8.190 nan 0.000 0.495 3 L N 0.124 121.295 121.223 -0.088 0.000 2.377 3 L HA 0.576 4.916 4.340 0.000 0.000 0.270 3 L C -0.449 176.347 176.870 -0.124 0.000 0.991 3 L CA -0.558 54.263 54.840 -0.032 0.000 0.851 3 L CB 1.075 43.122 42.059 -0.021 0.000 1.218 3 L HN 0.187 nan 8.230 nan 0.000 0.420 4 H N 2.173 121.243 119.070 -0.000 0.000 2.495 4 H HA 0.370 4.926 4.556 -0.000 0.000 0.350 4 H C 1.176 176.504 175.328 -0.000 0.000 1.202 4 H CA -0.322 55.726 56.048 -0.000 0.000 1.322 4 H CB 1.206 30.968 29.762 -0.000 0.000 1.544 4 H HN 0.372 nan 8.280 nan 0.000 0.565 5 V N 0.734 120.721 119.914 0.122 0.000 2.343 5 V HA -0.272 3.848 4.120 0.000 0.000 0.247 5 V C 2.060 178.191 176.094 0.062 0.000 1.051 5 V CA 1.834 64.173 62.300 0.065 0.000 1.036 5 V CB -0.553 31.299 31.823 0.048 0.000 0.654 5 V HN 0.717 nan 8.190 nan 0.000 0.451 6 Q N 0.027 119.871 119.800 0.072 0.000 2.045 6 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 6 Q C 2.266 178.288 176.000 0.036 0.000 0.991 6 Q CA 2.145 57.971 55.803 0.040 0.000 0.851 6 Q CB -0.323 28.427 28.738 0.021 0.000 0.911 6 Q HN 0.736 nan 8.270 nan 0.000 0.418 7 E N 0.418 120.650 120.200 0.053 0.000 2.160 7 E HA -0.186 4.164 4.350 0.000 0.000 0.195 7 E C 1.917 178.538 176.600 0.035 0.000 0.991 7 E CA 0.942 57.368 56.400 0.044 0.000 0.810 7 E CB -0.209 29.532 29.700 0.069 0.000 0.742 7 E HN 0.444 nan 8.360 nan 0.000 0.466 8 I N 0.443 121.035 120.570 0.036 0.000 2.500 8 I HA -0.155 4.015 4.170 0.000 0.000 0.252 8 I C 2.335 178.463 176.117 0.017 0.000 1.142 8 I CA 0.776 62.090 61.300 0.024 0.000 1.451 8 I CB -0.080 37.932 38.000 0.020 0.000 1.093 8 I HN -0.041 nan 8.210 nan 0.000 0.430 9 R N 0.464 120.975 120.500 0.018 0.000 2.200 9 R HA -0.049 4.291 4.340 0.000 0.000 0.208 9 R C 1.023 177.329 176.300 0.011 0.000 1.033 9 R CA 0.655 56.763 56.100 0.013 0.000 1.000 9 R CB 0.025 30.333 30.300 0.013 0.000 0.906 9 R HN 0.239 nan 8.270 nan 0.000 0.462 10 D N -0.022 120.385 120.400 0.012 0.000 2.349 10 D HA 0.025 4.665 4.640 0.000 0.000 0.224 10 D C 0.310 176.615 176.300 0.009 0.000 1.029 10 D CA 0.672 54.678 54.000 0.009 0.000 0.879 10 D CB 0.276 41.081 40.800 0.009 0.000 0.906 10 D HN 0.191 nan 8.370 nan 0.000 0.528 11 M N -0.374 119.232 119.600 0.010 0.000 2.444 11 M HA 0.155 4.635 4.480 0.000 0.000 0.319 11 M C 0.697 177.000 176.300 0.006 0.000 1.183 11 M CA -0.208 55.097 55.300 0.008 0.000 1.032 11 M CB 1.861 34.467 32.600 0.009 0.000 1.569 11 M HN -0.291 nan 8.290 nan 0.000 0.468 12 T N 0.681 115.239 114.554 0.005 0.000 2.899 12 T HA 0.256 4.606 4.350 0.000 0.000 0.284 12 T C -1.898 172.805 174.700 0.004 0.000 1.004 12 T CA -1.916 60.187 62.100 0.004 0.000 1.043 12 T CB 1.000 69.870 68.868 0.003 0.000 1.013 12 T HN 0.354 nan 8.240 nan 0.000 0.518 13 P HA -0.101 nan 4.420 nan 0.000 0.217 13 P C 0.938 178.240 177.300 0.003 0.000 1.148 13 P CA 1.226 64.328 63.100 0.003 0.000 0.834 13 P CB 0.052 31.754 31.700 0.002 0.000 0.783 14 A N -0.730 122.092 122.820 0.003 0.000 2.067 14 A HA -0.136 4.184 4.320 0.000 0.000 0.217 14 A C 2.042 179.628 177.584 0.003 0.000 1.156 14 A CA 1.154 53.192 52.037 0.002 0.000 0.683 14 A CB -0.775 18.226 19.000 0.002 0.000 0.808 14 A HN 0.183 nan 8.150 nan 0.000 0.455 15 E N -0.363 119.839 120.200 0.004 0.000 2.158 15 E HA -0.091 4.259 4.350 0.000 0.000 0.191 15 E C 2.228 178.831 176.600 0.005 0.000 0.982 15 E CA 0.552 56.955 56.400 0.004 0.000 0.823 15 E CB -0.066 29.637 29.700 0.005 0.000 0.766 15 E HN 0.536 nan 8.360 nan 0.000 0.468 16 R N 1.093 121.596 120.500 0.004 0.000 2.062 16 R HA -0.112 4.228 4.340 0.000 0.000 0.231 16 R C 2.201 178.503 176.300 0.003 0.000 1.136 16 R CA 1.324 57.427 56.100 0.004 0.000 0.948 16 R CB -0.170 30.133 30.300 0.004 0.000 0.845 16 R HN 0.184 nan 8.270 nan 0.000 0.430 17 E N 0.557 120.759 120.200 0.002 0.000 2.118 17 E HA -0.186 4.164 4.350 0.000 0.000 0.195 17 E C 2.007 178.608 176.600 0.002 0.000 0.992 17 E CA 1.181 57.582 56.400 0.002 0.000 0.804 17 E CB -0.101 29.599 29.700 0.002 0.000 0.741 17 E HN 0.376 nan 8.360 nan 0.000 0.458 18 A N 1.349 124.171 122.820 0.002 0.000 1.929 18 A HA -0.188 4.132 4.320 0.000 0.000 0.216 18 A C 2.069 179.655 177.584 0.002 0.000 1.176 18 A CA 1.461 53.499 52.037 0.002 0.000 0.628 18 A CB -0.226 18.776 19.000 0.003 0.000 0.816 18 A HN 0.098 nan 8.150 nan 0.000 0.444 19 E N -0.260 119.941 120.200 0.003 0.000 2.107 19 E HA -0.112 4.238 4.350 0.000 0.000 0.191 19 E C 1.732 178.333 176.600 0.001 0.000 0.982 19 E CA 0.890 57.292 56.400 0.003 0.000 0.809 19 E CB -0.388 29.314 29.700 0.005 0.000 0.756 19 E HN 0.365 nan 8.360 nan 0.000 0.459 20 L N 1.159 122.383 121.223 0.001 0.000 1.961 20 L HA -0.156 4.184 4.340 0.000 0.000 0.210 20 L C 1.616 178.486 176.870 -0.001 0.000 1.072 20 L CA 2.226 57.066 54.840 -0.000 0.000 0.749 20 L CB -0.821 41.238 42.059 -0.000 0.000 0.889 20 L HN 0.118 nan 8.230 nan 0.000 0.432 21 D N -0.469 119.931 120.400 0.000 0.000 2.265 21 D HA -0.192 4.448 4.640 0.000 0.000 0.208 21 D C 1.631 177.930 176.300 -0.000 0.000 0.977 21 D CA 1.180 55.180 54.000 -0.000 0.000 0.871 21 D CB -0.016 40.784 40.800 0.000 0.000 0.925 21 D HN 0.519 nan 8.370 nan 0.000 0.485 22 D N 0.133 120.533 120.400 0.000 0.000 2.120 22 D HA -0.015 4.625 4.640 0.000 0.000 0.202 22 D C 2.464 178.764 176.300 -0.001 0.000 0.972 22 D CA 0.205 54.205 54.000 0.000 0.000 0.837 22 D CB 0.123 40.923 40.800 0.001 0.000 0.989 22 D HN 0.223 nan 8.370 nan 0.000 0.469 23 L N 0.961 122.183 121.223 -0.001 0.000 2.046 23 L HA -0.162 4.178 4.340 0.000 0.000 0.208 23 L C 2.493 179.361 176.870 -0.003 0.000 1.077 23 L CA 1.120 55.958 54.840 -0.003 0.000 0.747 23 L CB -0.266 41.790 42.059 -0.004 0.000 0.896 23 L HN -0.057 nan 8.230 nan 0.000 0.432 24 K N -0.640 119.758 120.400 -0.003 0.000 2.103 24 K HA -0.167 4.153 4.320 0.000 0.000 0.207 24 K C 2.060 178.659 176.600 -0.002 0.000 1.048 24 K CA 1.870 58.156 56.287 -0.003 0.000 0.930 24 K CB -0.273 32.226 32.500 -0.002 0.000 0.716 24 K HN 0.304 nan 8.250 nan 0.000 0.444 25 T N 0.767 115.320 114.554 -0.002 0.000 2.812 25 T HA -0.136 4.214 4.350 0.000 0.000 0.264 25 T C 1.724 176.423 174.700 -0.002 0.000 1.042 25 T CA 1.075 63.174 62.100 -0.001 0.000 1.140 25 T CB -0.033 68.834 68.868 -0.001 0.000 0.870 25 T HN 0.346 nan 8.240 nan 0.000 0.445 26 E N 0.343 120.542 120.200 -0.002 0.000 2.051 26 E HA -0.142 4.208 4.350 0.000 0.000 0.192 26 E C 2.120 178.718 176.600 -0.003 0.000 0.991 26 E CA 0.839 57.238 56.400 -0.002 0.000 0.799 26 E CB -0.140 29.559 29.700 -0.003 0.000 0.748 26 E HN 0.208 nan 8.360 nan 0.000 0.449 27 L N 0.987 122.208 121.223 -0.003 0.000 1.944 27 L HA -0.214 4.126 4.340 0.000 0.000 0.218 27 L C 2.436 179.304 176.870 -0.003 0.000 1.075 27 L CA 1.734 56.571 54.840 -0.004 0.000 0.767 27 L CB -1.086 40.971 42.059 -0.004 0.000 0.890 27 L HN 0.300 nan 8.230 nan 0.000 0.434 28 L N 0.338 121.560 121.223 -0.003 0.000 2.034 28 L HA -0.327 4.013 4.340 0.000 0.000 0.217 28 L C 2.239 179.108 176.870 -0.002 0.000 1.077 28 L CA 2.150 56.989 54.840 -0.002 0.000 0.769 28 L CB -1.031 41.027 42.059 -0.002 0.000 0.890 28 L HN 0.490 nan 8.230 nan 0.000 0.435 29 N N -0.603 118.096 118.700 -0.002 0.000 2.396 29 N HA -0.059 4.681 4.740 0.000 0.000 0.180 29 N C 1.743 177.252 175.510 -0.002 0.000 1.028 29 N CA 1.176 54.225 53.050 -0.001 0.000 0.893 29 N CB -0.249 38.237 38.487 -0.001 0.000 0.967 29 N HN 0.556 nan 8.380 nan 0.000 0.440 30 A N 1.645 124.464 122.820 -0.002 0.000 1.872 30 A HA -0.052 4.268 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 0.890 52.926 52.037 -0.002 0.000 0.614 30 A CB -0.340 18.658 19.000 -0.003 0.000 0.826 30 A HN 0.177 nan 8.150 nan 0.000 0.442 31 R N -0.409 120.090 120.500 -0.002 0.000 2.152 31 R HA -0.027 4.313 4.340 0.000 0.000 0.232 31 R C 2.289 178.588 176.300 -0.002 0.000 1.117 31 R CA 1.005 57.104 56.100 -0.002 0.000 0.981 31 R CB -0.349 29.950 30.300 -0.002 0.000 0.870 31 R HN 0.523 nan 8.270 nan 0.000 0.451 32 A N 0.462 123.281 122.820 -0.002 0.000 1.898 32 A HA -0.045 4.275 4.320 0.000 0.000 0.214 32 A C 2.254 179.838 177.584 -0.001 0.000 1.183 32 A CA 0.851 52.888 52.037 -0.001 0.000 0.622 32 A CB -0.252 18.747 19.000 -0.001 0.000 0.824 32 A HN 0.094 nan 8.150 nan 0.000 0.444 33 V N 0.133 120.046 119.914 -0.001 0.000 2.515 33 V HA -0.277 3.843 4.120 0.000 0.000 0.250 33 V C 2.658 178.751 176.094 -0.001 0.000 1.058 33 V CA 2.253 64.552 62.300 -0.001 0.000 1.064 33 V CB -0.655 31.167 31.823 -0.001 0.000 0.675 33 V HN 0.771 nan 8.190 nan 0.000 0.461 34 Q N -0.039 119.760 119.800 -0.002 0.000 2.096 34 Q HA -0.100 4.240 4.340 0.000 0.000 0.197 34 Q C 2.229 178.228 176.000 -0.001 0.000 0.964 34 Q CA 1.477 57.279 55.803 -0.002 0.000 0.838 34 Q CB -0.254 28.483 28.738 -0.002 0.000 0.906 34 Q HN 0.596 nan 8.270 nan 0.000 0.444 35 A N 0.360 123.179 122.820 -0.001 0.000 2.070 35 A HA -0.007 4.313 4.320 0.000 0.000 0.220 35 A C 1.816 179.399 177.584 -0.001 0.000 1.159 35 A CA 1.389 53.426 52.037 -0.001 0.000 0.656 35 A CB -0.436 18.564 19.000 -0.001 0.000 0.800 35 A HN 0.454 nan 8.150 nan 0.000 0.453 36 A N -1.511 121.308 122.820 -0.001 0.000 2.507 36 A HA 0.465 4.785 4.320 0.000 0.000 0.270 36 A C 1.560 179.143 177.584 -0.001 0.000 1.318 36 A CA 0.817 52.853 52.037 -0.001 0.000 0.924 36 A CB -1.108 17.892 19.000 -0.001 0.000 1.061 36 A HN 1.739 nan 8.150 nan 0.000 0.516 37 G N -0.656 108.143 108.800 -0.001 0.000 2.212 37 G HA2 -0.135 3.825 3.960 0.000 0.000 0.267 37 G HA3 -0.135 3.825 3.960 0.000 0.000 0.267 37 G C 0.743 175.642 174.900 -0.001 0.000 1.002 37 G CA 0.366 45.465 45.100 -0.001 0.000 0.729 37 G HN 1.490 nan 8.290 nan 0.000 0.517 38 G N -0.682 108.118 108.800 -0.001 0.000 2.313 38 G HA2 0.579 4.539 3.960 0.000 0.000 0.250 38 G HA3 0.579 4.539 3.960 0.000 0.000 0.250 38 G C 1.041 175.941 174.900 -0.001 0.000 1.281 38 G CA 0.516 45.615 45.100 -0.001 0.000 0.917 38 G HN 1.334 nan 8.290 nan 0.000 0.501 39 A N 4.654 127.473 122.820 -0.001 0.000 2.132 39 A HA 0.219 4.539 4.320 0.000 0.000 0.213 39 A C 0.193 177.777 177.584 -0.001 0.000 1.154 39 A CA 0.366 52.403 52.037 -0.001 0.000 0.753 39 A CB -0.268 18.732 19.000 -0.001 0.000 0.826 39 A HN 0.567 nan 8.150 nan 0.000 0.469 40 P HA -0.024 nan 4.420 nan 0.000 0.288 40 P C -0.232 177.068 177.300 -0.001 0.000 1.448 40 P CA 0.240 63.339 63.100 -0.001 0.000 0.764 40 P CB -0.574 31.126 31.700 -0.001 0.000 1.472 41 E N 0.980 121.179 120.200 -0.001 0.000 2.397 41 E HA 0.195 4.545 4.350 0.000 0.000 0.254 41 E C 0.470 177.068 176.600 -0.002 0.000 1.231 41 E CA -0.143 56.256 56.400 -0.002 0.000 0.954 41 E CB 0.230 29.929 29.700 -0.002 0.000 1.024 41 E HN 0.094 nan 8.360 nan 0.000 0.481 42 N N 0.624 119.322 118.700 -0.002 0.000 2.658 42 N HA 0.089 4.829 4.740 0.000 0.000 0.238 42 N C -2.412 173.096 175.510 -0.004 0.000 1.495 42 N CA -0.500 52.548 53.050 -0.003 0.000 0.883 42 N CB 0.998 39.484 38.487 -0.002 0.000 1.463 42 N HN 0.197 nan 8.380 nan 0.000 0.531 43 P HA -0.255 nan 4.420 nan 0.000 0.232 43 P C 1.532 178.828 177.300 -0.006 0.000 1.150 43 P CA 1.932 65.029 63.100 -0.005 0.000 0.911 43 P CB 0.119 31.817 31.700 -0.004 0.000 0.776 44 G N -1.493 107.303 108.800 -0.006 0.000 2.479 44 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 44 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 44 G C 1.646 176.539 174.900 -0.011 0.000 1.115 44 G CA 0.643 45.738 45.100 -0.008 0.000 0.757 44 G HN 0.301 nan 8.290 nan 0.000 0.560 45 R N -0.670 119.824 120.500 -0.009 0.000 2.087 45 R HA 0.267 4.607 4.340 0.000 0.000 0.216 45 R C 2.441 178.735 176.300 -0.010 0.000 1.114 45 R CA 0.381 56.475 56.100 -0.011 0.000 1.002 45 R CB -0.346 29.949 30.300 -0.008 0.000 0.903 45 R HN 0.407 nan 8.270 nan 0.000 0.445 46 I N 1.709 122.274 120.570 -0.008 0.000 2.530 46 I HA -0.316 3.854 4.170 0.000 0.000 0.257 46 I C 2.234 178.345 176.117 -0.009 0.000 1.179 46 I CA 1.495 62.791 61.300 -0.007 0.000 1.440 46 I CB 0.023 38.019 38.000 -0.006 0.000 1.087 46 I HN 0.092 nan 8.210 nan 0.000 0.440 47 K N 0.334 120.728 120.400 -0.010 0.000 2.098 47 K HA -0.136 4.184 4.320 0.000 0.000 0.203 47 K C 1.920 178.511 176.600 -0.015 0.000 1.051 47 K CA 0.859 57.139 56.287 -0.011 0.000 0.957 47 K CB 0.022 32.516 32.500 -0.011 0.000 0.738 47 K HN 0.214 nan 8.250 nan 0.000 0.447 48 E N 1.274 121.463 120.200 -0.018 0.000 2.106 48 E HA -0.152 4.198 4.350 0.000 0.000 0.192 48 E C 2.073 178.659 176.600 -0.023 0.000 0.984 48 E CA 0.777 57.163 56.400 -0.024 0.000 0.806 48 E CB -0.174 29.510 29.700 -0.028 0.000 0.750 48 E HN 0.355 nan 8.360 nan 0.000 0.458 49 L N 0.414 121.627 121.223 -0.017 0.000 2.127 49 L HA -0.203 4.137 4.340 0.000 0.000 0.211 49 L C 2.586 179.449 176.870 -0.013 0.000 1.089 49 L CA 1.200 56.032 54.840 -0.014 0.000 0.757 49 L CB -0.177 41.876 42.059 -0.010 0.000 0.899 49 L HN 0.075 nan 8.230 nan 0.000 0.434 50 R N -0.232 120.261 120.500 -0.013 0.000 2.057 50 R HA -0.113 4.227 4.340 0.000 0.000 0.229 50 R C 2.312 178.604 176.300 -0.013 0.000 1.136 50 R CA 1.057 57.150 56.100 -0.011 0.000 0.952 50 R CB -0.214 30.080 30.300 -0.010 0.000 0.848 50 R HN 0.270 nan 8.270 nan 0.000 0.430 51 K N 0.648 121.038 120.400 -0.017 0.000 2.063 51 K HA -0.118 4.202 4.320 0.000 0.000 0.208 51 K C 2.214 178.801 176.600 -0.022 0.000 1.048 51 K CA 1.435 57.711 56.287 -0.020 0.000 0.928 51 K CB -0.205 32.280 32.500 -0.025 0.000 0.713 51 K HN 0.152 nan 8.250 nan 0.000 0.442 52 A N 1.675 124.480 122.820 -0.025 0.000 1.883 52 A HA -0.183 4.137 4.320 0.000 0.000 0.217 52 A C 2.130 179.705 177.584 -0.015 0.000 1.186 52 A CA 1.449 53.471 52.037 -0.025 0.000 0.624 52 A CB -0.671 18.314 19.000 -0.025 0.000 0.822 52 A HN 0.198 nan 8.150 nan 0.000 0.444 53 I N -0.302 120.260 120.570 -0.012 0.000 2.264 53 I HA -0.310 3.860 4.170 0.000 0.000 0.248 53 I C 2.966 179.079 176.117 -0.007 0.000 1.111 53 I CA 1.041 62.336 61.300 -0.008 0.000 1.382 53 I CB -0.403 37.593 38.000 -0.007 0.000 1.060 53 I HN 0.390 nan 8.210 nan 0.000 0.418 54 A N 1.109 123.924 122.820 -0.009 0.000 1.858 54 A HA -0.205 4.115 4.320 0.000 0.000 0.216 54 A C 2.412 179.992 177.584 -0.007 0.000 1.190 54 A CA 1.476 53.508 52.037 -0.007 0.000 0.617 54 A CB -0.590 18.405 19.000 -0.009 0.000 0.827 54 A HN 0.303 nan 8.150 nan 0.000 0.443 55 R N -0.392 120.102 120.500 -0.009 0.000 2.094 55 R HA -0.144 4.196 4.340 0.000 0.000 0.239 55 R C 2.082 178.380 176.300 -0.003 0.000 1.137 55 R CA 1.786 57.882 56.100 -0.007 0.000 0.943 55 R CB -0.735 29.558 30.300 -0.011 0.000 0.850 55 R HN 0.579 nan 8.270 nan 0.000 0.433 56 I N 1.223 121.791 120.570 -0.003 0.000 2.118 56 I HA -0.341 3.829 4.170 0.000 0.000 0.241 56 I C 2.364 178.481 176.117 0.000 0.000 1.070 56 I CA 1.630 62.930 61.300 -0.000 0.000 1.327 56 I CB -0.390 37.609 38.000 -0.001 0.000 1.034 56 I HN 0.210 nan 8.210 nan 0.000 0.405 57 K N 0.195 120.594 120.400 -0.001 0.000 2.063 57 K HA -0.161 4.159 4.320 0.000 0.000 0.208 57 K C 2.115 178.715 176.600 -0.000 0.000 1.048 57 K CA 1.995 58.281 56.287 -0.001 0.000 0.928 57 K CB -0.367 32.132 32.500 -0.002 0.000 0.713 57 K HN 0.343 nan 8.250 nan 0.000 0.442 58 T N 1.891 116.444 114.554 -0.001 0.000 2.684 58 T HA -0.119 4.231 4.350 0.000 0.000 0.267 58 T C 1.843 176.544 174.700 0.002 0.000 1.036 58 T CA 1.128 63.228 62.100 0.000 0.000 1.148 58 T CB -0.085 68.782 68.868 -0.000 0.000 0.863 58 T HN 0.077 nan 8.240 nan 0.000 0.436 59 I N 1.524 122.095 120.570 0.003 0.000 2.252 59 I HA -0.111 4.059 4.170 0.000 0.000 0.245 59 I C 2.544 178.663 176.117 0.003 0.000 1.102 59 I CA 1.266 62.568 61.300 0.004 0.000 1.385 59 I CB -1.438 36.565 38.000 0.006 0.000 1.064 59 I HN 0.384 nan 8.210 nan 0.000 0.414 60 Q N 0.766 120.568 119.800 0.003 0.000 2.152 60 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 60 Q C 2.318 178.320 176.000 0.002 0.000 0.985 60 Q CA 1.791 57.595 55.803 0.002 0.000 0.863 60 Q CB -0.479 28.260 28.738 0.002 0.000 0.904 60 Q HN 0.643 nan 8.270 nan 0.000 0.422 61 G N 1.030 109.831 108.800 0.002 0.000 2.402 61 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 61 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 61 G C 1.098 175.999 174.900 0.002 0.000 1.162 61 G CA 0.590 45.691 45.100 0.001 0.000 0.777 61 G HN 0.333 nan 8.290 nan 0.000 0.539 62 E N 0.555 120.756 120.200 0.002 0.000 2.072 62 E HA -0.098 4.252 4.350 0.000 0.000 0.191 62 E C 2.331 178.933 176.600 0.003 0.000 0.985 62 E CA 0.973 57.374 56.400 0.003 0.000 0.801 62 E CB -0.056 29.646 29.700 0.003 0.000 0.750 62 E HN 0.340 nan 8.360 nan 0.000 0.452 63 E N -0.311 119.891 120.200 0.003 0.000 2.274 63 E HA -0.048 4.302 4.350 0.000 0.000 0.194 63 E C 1.310 177.911 176.600 0.002 0.000 0.996 63 E CA 0.862 57.264 56.400 0.003 0.000 0.840 63 E CB 0.264 29.966 29.700 0.004 0.000 0.772 63 E HN 0.419 nan 8.360 nan 0.000 0.491 64 G N 1.743 110.545 108.800 0.002 0.000 2.130 64 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 64 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 64 G C -0.463 174.438 174.900 0.002 0.000 0.999 64 G CA 0.165 45.266 45.100 0.002 0.000 0.686 64 G HN 0.312 nan 8.290 nan 0.000 0.515 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