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 1nji_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 0.000 174.520 174.700 -0.300 0.000 1.109 1 T CA 0.000 61.941 62.100 -0.264 0.000 1.349 1 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 2 V N 2.104 121.956 119.914 -0.103 0.000 2.794 2 V HA 0.134 4.254 4.120 0.000 0.000 0.260 2 V C 1.117 177.214 176.094 0.006 0.000 1.103 2 V CA 1.719 64.013 62.300 -0.010 0.000 1.125 2 V CB -0.788 31.036 31.823 0.002 0.000 0.702 2 V HN 0.525 nan 8.190 nan 0.000 0.494 3 L N 0.253 121.419 121.223 -0.095 0.000 2.388 3 L HA 0.566 4.906 4.340 0.000 0.000 0.267 3 L C -0.391 176.410 176.870 -0.114 0.000 0.995 3 L CA -0.590 54.231 54.840 -0.031 0.000 0.864 3 L CB 0.930 42.977 42.059 -0.020 0.000 1.216 3 L HN 0.192 nan 8.230 nan 0.000 0.430 4 H N 2.058 121.128 119.070 -0.000 0.000 2.509 4 H HA 0.343 4.899 4.556 -0.000 0.000 0.359 4 H C 1.201 176.529 175.328 -0.000 0.000 1.253 4 H CA -0.280 55.768 56.048 -0.000 0.000 1.373 4 H CB 1.056 30.818 29.762 -0.000 0.000 1.555 4 H HN 0.352 nan 8.280 nan 0.000 0.586 5 V N 0.635 120.625 119.914 0.127 0.000 2.343 5 V HA -0.254 3.866 4.120 0.000 0.000 0.247 5 V C 2.041 178.172 176.094 0.061 0.000 1.051 5 V CA 1.804 64.145 62.300 0.067 0.000 1.036 5 V CB -0.539 31.313 31.823 0.049 0.000 0.654 5 V HN 0.707 nan 8.190 nan 0.000 0.451 6 Q N -0.085 119.757 119.800 0.070 0.000 2.061 6 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 6 Q C 2.253 178.274 176.000 0.035 0.000 0.984 6 Q CA 1.954 57.779 55.803 0.038 0.000 0.846 6 Q CB -0.262 28.486 28.738 0.017 0.000 0.902 6 Q HN 0.730 nan 8.270 nan 0.000 0.421 7 E N 0.478 120.710 120.200 0.054 0.000 2.153 7 E HA -0.170 4.180 4.350 0.000 0.000 0.194 7 E C 1.937 178.558 176.600 0.035 0.000 0.988 7 E CA 0.867 57.294 56.400 0.045 0.000 0.811 7 E CB -0.145 29.598 29.700 0.071 0.000 0.746 7 E HN 0.429 nan 8.360 nan 0.000 0.466 8 I N 0.602 121.195 120.570 0.037 0.000 2.353 8 I HA -0.177 3.993 4.170 0.000 0.000 0.248 8 I C 2.384 178.512 176.117 0.018 0.000 1.119 8 I CA 0.842 62.157 61.300 0.024 0.000 1.417 8 I CB -0.128 37.885 38.000 0.021 0.000 1.078 8 I HN -0.029 nan 8.210 nan 0.000 0.421 9 R N 0.540 121.051 120.500 0.019 0.000 2.189 9 R HA -0.089 4.251 4.340 0.000 0.000 0.218 9 R C 1.121 177.427 176.300 0.011 0.000 1.074 9 R CA 0.816 56.924 56.100 0.013 0.000 0.991 9 R CB -0.075 30.233 30.300 0.013 0.000 0.883 9 R HN 0.273 nan 8.270 nan 0.000 0.457 10 D N -0.055 120.352 120.400 0.012 0.000 2.349 10 D HA 0.025 4.665 4.640 0.000 0.000 0.224 10 D C 0.384 176.689 176.300 0.008 0.000 1.029 10 D CA 0.670 54.675 54.000 0.009 0.000 0.879 10 D CB 0.259 41.064 40.800 0.008 0.000 0.906 10 D HN 0.187 nan 8.370 nan 0.000 0.528 11 M N -0.355 119.251 119.600 0.010 0.000 2.359 11 M HA 0.143 4.623 4.480 0.000 0.000 0.322 11 M C 0.734 177.038 176.300 0.006 0.000 1.166 11 M CA -0.154 55.151 55.300 0.008 0.000 1.067 11 M CB 1.702 34.308 32.600 0.009 0.000 1.523 11 M HN -0.280 nan 8.290 nan 0.000 0.467 12 T N 0.570 115.128 114.554 0.005 0.000 2.922 12 T HA 0.260 4.610 4.350 0.000 0.000 0.285 12 T C -1.896 172.806 174.700 0.004 0.000 1.005 12 T CA -1.954 60.148 62.100 0.004 0.000 1.061 12 T CB 1.022 69.892 68.868 0.003 0.000 1.007 12 T HN 0.348 nan 8.240 nan 0.000 0.502 13 P HA -0.130 nan 4.420 nan 0.000 0.218 13 P C 1.029 178.331 177.300 0.003 0.000 1.152 13 P CA 1.427 64.529 63.100 0.003 0.000 0.857 13 P CB 0.026 31.727 31.700 0.003 0.000 0.787 14 A N -0.651 122.171 122.820 0.003 0.000 2.014 14 A HA -0.166 4.154 4.320 0.000 0.000 0.218 14 A C 2.032 179.618 177.584 0.003 0.000 1.163 14 A CA 1.308 53.347 52.037 0.003 0.000 0.652 14 A CB -0.856 18.145 19.000 0.002 0.000 0.808 14 A HN 0.206 nan 8.150 nan 0.000 0.449 15 E N -0.490 119.712 120.200 0.004 0.000 2.216 15 E HA -0.080 4.270 4.350 0.000 0.000 0.192 15 E C 2.212 178.815 176.600 0.005 0.000 0.988 15 E CA 0.495 56.898 56.400 0.004 0.000 0.834 15 E CB -0.060 29.643 29.700 0.005 0.000 0.772 15 E HN 0.531 nan 8.360 nan 0.000 0.479 16 R N 1.035 121.538 120.500 0.005 0.000 2.066 16 R HA -0.095 4.245 4.340 0.000 0.000 0.232 16 R C 2.162 178.464 176.300 0.003 0.000 1.131 16 R CA 1.224 57.327 56.100 0.004 0.000 0.955 16 R CB -0.106 30.197 30.300 0.004 0.000 0.851 16 R HN 0.188 nan 8.270 nan 0.000 0.432 17 E N 0.560 120.762 120.200 0.003 0.000 2.110 17 E HA -0.180 4.170 4.350 0.000 0.000 0.193 17 E C 2.031 178.633 176.600 0.002 0.000 0.988 17 E CA 1.171 57.572 56.400 0.002 0.000 0.804 17 E CB -0.102 29.599 29.700 0.002 0.000 0.745 17 E HN 0.355 nan 8.360 nan 0.000 0.458 18 A N 1.450 124.271 122.820 0.002 0.000 1.898 18 A HA -0.214 4.106 4.320 0.000 0.000 0.216 18 A C 2.077 179.662 177.584 0.002 0.000 1.181 18 A CA 1.626 53.665 52.037 0.002 0.000 0.620 18 A CB -0.303 18.699 19.000 0.003 0.000 0.819 18 A HN 0.120 nan 8.150 nan 0.000 0.442 19 E N -0.432 119.770 120.200 0.003 0.000 2.152 19 E HA -0.106 4.244 4.350 0.000 0.000 0.192 19 E C 1.699 178.300 176.600 0.002 0.000 0.983 19 E CA 0.845 57.246 56.400 0.003 0.000 0.818 19 E CB -0.327 29.376 29.700 0.005 0.000 0.758 19 E HN 0.391 nan 8.360 nan 0.000 0.467 20 L N 0.985 122.209 121.223 0.001 0.000 1.973 20 L HA -0.122 4.218 4.340 0.000 0.000 0.208 20 L C 1.586 178.456 176.870 -0.000 0.000 1.073 20 L CA 2.165 57.005 54.840 -0.000 0.000 0.746 20 L CB -0.794 41.265 42.059 0.000 0.000 0.891 20 L HN 0.098 nan 8.230 nan 0.000 0.433 21 D N -0.358 120.042 120.400 0.000 0.000 2.271 21 D HA -0.200 4.440 4.640 0.000 0.000 0.207 21 D C 1.637 177.937 176.300 -0.000 0.000 0.983 21 D CA 1.257 55.257 54.000 -0.000 0.000 0.878 21 D CB -0.029 40.771 40.800 0.000 0.000 0.920 21 D HN 0.514 nan 8.370 nan 0.000 0.479 22 D N 0.126 120.527 120.400 0.000 0.000 2.137 22 D HA -0.019 4.621 4.640 0.000 0.000 0.202 22 D C 2.459 178.759 176.300 -0.001 0.000 0.970 22 D CA 0.220 54.220 54.000 0.000 0.000 0.837 22 D CB 0.134 40.935 40.800 0.001 0.000 0.981 22 D HN 0.229 nan 8.370 nan 0.000 0.475 23 L N 0.960 122.182 121.223 -0.001 0.000 2.017 23 L HA -0.156 4.184 4.340 0.000 0.000 0.208 23 L C 2.496 179.364 176.870 -0.003 0.000 1.073 23 L CA 1.096 55.934 54.840 -0.003 0.000 0.745 23 L CB -0.262 41.795 42.059 -0.004 0.000 0.894 23 L HN -0.070 nan 8.230 nan 0.000 0.432 24 K N -0.537 119.862 120.400 -0.003 0.000 2.074 24 K HA -0.189 4.131 4.320 0.000 0.000 0.209 24 K C 2.054 178.653 176.600 -0.002 0.000 1.048 24 K CA 1.988 58.273 56.287 -0.003 0.000 0.926 24 K CB -0.371 32.127 32.500 -0.002 0.000 0.713 24 K HN 0.310 nan 8.250 nan 0.000 0.444 25 T N 0.846 115.399 114.554 -0.002 0.000 2.777 25 T HA -0.163 4.187 4.350 0.000 0.000 0.266 25 T C 1.743 176.442 174.700 -0.002 0.000 1.040 25 T CA 1.256 63.356 62.100 -0.001 0.000 1.141 25 T CB -0.089 68.779 68.868 -0.001 0.000 0.868 25 T HN 0.364 nan 8.240 nan 0.000 0.444 26 E N 0.239 120.438 120.200 -0.002 0.000 2.110 26 E HA -0.128 4.222 4.350 0.000 0.000 0.193 26 E C 2.115 178.713 176.600 -0.003 0.000 0.988 26 E CA 0.714 57.113 56.400 -0.002 0.000 0.804 26 E CB -0.120 29.579 29.700 -0.003 0.000 0.745 26 E HN 0.238 nan 8.360 nan 0.000 0.458 27 L N 0.812 122.033 121.223 -0.003 0.000 1.976 27 L HA -0.164 4.176 4.340 0.000 0.000 0.209 27 L C 2.341 179.209 176.870 -0.003 0.000 1.071 27 L CA 1.498 56.336 54.840 -0.004 0.000 0.746 27 L CB -0.854 41.202 42.059 -0.004 0.000 0.890 27 L HN 0.260 nan 8.230 nan 0.000 0.432 28 L N 0.200 121.421 121.223 -0.003 0.000 2.043 28 L HA -0.261 4.079 4.340 0.000 0.000 0.212 28 L C 2.208 179.077 176.870 -0.002 0.000 1.075 28 L CA 1.910 56.749 54.840 -0.002 0.000 0.752 28 L CB -1.000 41.058 42.059 -0.002 0.000 0.891 28 L HN 0.432 nan 8.230 nan 0.000 0.432 29 N N -0.391 118.308 118.700 -0.002 0.000 2.396 29 N HA -0.068 4.672 4.740 0.000 0.000 0.180 29 N C 1.727 177.236 175.510 -0.002 0.000 1.028 29 N CA 1.162 54.211 53.050 -0.001 0.000 0.893 29 N CB -0.206 38.280 38.487 -0.001 0.000 0.967 29 N HN 0.538 nan 8.380 nan 0.000 0.440 30 A N 1.576 124.395 122.820 -0.002 0.000 1.872 30 A HA -0.031 4.289 4.320 0.000 0.000 0.214 30 A C 2.252 179.835 177.584 -0.002 0.000 1.187 30 A CA 0.777 52.812 52.037 -0.002 0.000 0.614 30 A CB -0.282 18.716 19.000 -0.003 0.000 0.826 30 A HN 0.165 nan 8.150 nan 0.000 0.442 31 R N -0.272 120.226 120.500 -0.002 0.000 2.096 31 R HA -0.048 4.292 4.340 0.000 0.000 0.235 31 R C 2.426 178.725 176.300 -0.002 0.000 1.127 31 R CA 1.103 57.202 56.100 -0.002 0.000 0.968 31 R CB -0.445 29.854 30.300 -0.002 0.000 0.861 31 R HN 0.510 nan 8.270 nan 0.000 0.440 32 A N 0.753 123.572 122.820 -0.002 0.000 1.858 32 A HA -0.126 4.194 4.320 0.000 0.000 0.216 32 A C 2.339 179.922 177.584 -0.001 0.000 1.190 32 A CA 1.464 53.500 52.037 -0.001 0.000 0.617 32 A CB -0.672 18.327 19.000 -0.001 0.000 0.827 32 A HN 0.117 nan 8.150 nan 0.000 0.443 33 V N 0.143 120.056 119.914 -0.001 0.000 2.469 33 V HA -0.322 3.798 4.120 0.000 0.000 0.251 33 V C 2.704 178.798 176.094 -0.001 0.000 1.064 33 V CA 2.400 64.699 62.300 -0.001 0.000 1.066 33 V CB -0.764 31.058 31.823 -0.001 0.000 0.667 33 V HN 0.782 nan 8.190 nan 0.000 0.461 34 Q N -0.270 119.529 119.800 -0.002 0.000 2.083 34 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 34 Q C 2.250 178.249 176.000 -0.001 0.000 0.969 34 Q CA 1.477 57.279 55.803 -0.002 0.000 0.838 34 Q CB -0.250 28.487 28.738 -0.002 0.000 0.900 34 Q HN 0.615 nan 8.270 nan 0.000 0.436 35 A N 0.446 123.265 122.820 -0.001 0.000 2.019 35 A HA -0.021 4.299 4.320 0.000 0.000 0.219 35 A C 1.904 179.487 177.584 -0.001 0.000 1.164 35 A CA 1.420 53.457 52.037 -0.001 0.000 0.644 35 A CB -0.492 18.507 19.000 -0.001 0.000 0.805 35 A HN 0.462 nan 8.150 nan 0.000 0.449 36 A N -1.448 121.371 122.820 -0.001 0.000 2.370 36 A HA 0.452 4.772 4.320 0.000 0.000 0.238 36 A C 1.604 179.187 177.584 -0.001 0.000 1.289 36 A CA 0.879 52.915 52.037 -0.001 0.000 0.885 36 A CB -1.168 17.832 19.000 -0.001 0.000 0.961 36 A HN 1.769 nan 8.150 nan 0.000 0.499 37 G N -0.771 108.029 108.800 -0.001 0.000 2.187 37 G HA2 -0.131 3.829 3.960 0.000 0.000 0.261 37 G HA3 -0.131 3.829 3.960 0.000 0.000 0.261 37 G C 0.739 175.638 174.900 -0.001 0.000 1.000 37 G CA 0.363 45.462 45.100 -0.001 0.000 0.718 37 G HN 1.483 nan 8.290 nan 0.000 0.519 38 G N -0.695 108.105 108.800 -0.001 0.000 2.313 38 G HA2 0.574 4.534 3.960 0.000 0.000 0.250 38 G HA3 0.574 4.534 3.960 0.000 0.000 0.250 38 G C 1.048 175.947 174.900 -0.001 0.000 1.281 38 G CA 0.529 45.629 45.100 -0.001 0.000 0.917 38 G HN 1.343 nan 8.290 nan 0.000 0.501 39 A N 4.585 127.405 122.820 -0.001 0.000 2.081 39 A HA 0.224 4.544 4.320 0.000 0.000 0.214 39 A C 0.201 177.784 177.584 -0.001 0.000 1.158 39 A CA 0.377 52.413 52.037 -0.001 0.000 0.724 39 A CB -0.264 18.735 19.000 -0.001 0.000 0.826 39 A HN 0.566 nan 8.150 nan 0.000 0.463 40 P HA -0.033 nan 4.420 nan 0.000 0.288 40 P C -0.210 177.089 177.300 -0.001 0.000 1.448 40 P CA 0.247 63.346 63.100 -0.001 0.000 0.764 40 P CB -0.575 31.124 31.700 -0.001 0.000 1.472 41 E N 0.990 121.189 120.200 -0.001 0.000 2.416 41 E HA 0.181 4.531 4.350 0.000 0.000 0.254 41 E C 0.467 177.066 176.600 -0.002 0.000 1.241 41 E CA -0.100 56.299 56.400 -0.002 0.000 0.969 41 E CB 0.202 29.901 29.700 -0.002 0.000 0.999 41 E HN 0.091 nan 8.360 nan 0.000 0.481 42 N N 0.512 119.210 118.700 -0.003 0.000 2.658 42 N HA 0.086 4.826 4.740 0.000 0.000 0.238 42 N C -2.418 173.089 175.510 -0.004 0.000 1.495 42 N CA -0.478 52.570 53.050 -0.003 0.000 0.883 42 N CB 0.982 39.468 38.487 -0.003 0.000 1.463 42 N HN 0.192 nan 8.380 nan 0.000 0.531 43 P HA -0.251 nan 4.420 nan 0.000 0.232 43 P C 1.528 178.824 177.300 -0.006 0.000 1.150 43 P CA 1.904 65.002 63.100 -0.005 0.000 0.911 43 P CB 0.135 31.833 31.700 -0.004 0.000 0.776 44 G N -1.402 107.394 108.800 -0.006 0.000 2.462 44 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 44 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 44 G C 1.658 176.551 174.900 -0.011 0.000 1.121 44 G CA 0.608 45.703 45.100 -0.009 0.000 0.758 44 G HN 0.294 nan 8.290 nan 0.000 0.559 45 R N -0.626 119.868 120.500 -0.010 0.000 2.090 45 R HA 0.250 4.590 4.340 0.000 0.000 0.219 45 R C 2.438 178.732 176.300 -0.011 0.000 1.100 45 R CA 0.436 56.529 56.100 -0.011 0.000 0.991 45 R CB -0.336 29.959 30.300 -0.009 0.000 0.893 45 R HN 0.416 nan 8.270 nan 0.000 0.443 46 I N 1.593 122.158 120.570 -0.008 0.000 2.530 46 I HA -0.290 3.880 4.170 0.000 0.000 0.257 46 I C 2.197 178.309 176.117 -0.009 0.000 1.179 46 I CA 1.423 62.718 61.300 -0.008 0.000 1.440 46 I CB 0.043 38.039 38.000 -0.006 0.000 1.087 46 I HN 0.077 nan 8.210 nan 0.000 0.440 47 K N 0.208 120.602 120.400 -0.010 0.000 2.166 47 K HA -0.100 4.220 4.320 0.000 0.000 0.201 47 K C 1.851 178.442 176.600 -0.015 0.000 1.052 47 K CA 0.616 56.896 56.287 -0.012 0.000 0.969 47 K CB 0.090 32.584 32.500 -0.011 0.000 0.761 47 K HN 0.201 nan 8.250 nan 0.000 0.459 48 E N 1.283 121.472 120.200 -0.018 0.000 2.106 48 E HA -0.127 4.223 4.350 0.000 0.000 0.192 48 E C 2.052 178.638 176.600 -0.023 0.000 0.984 48 E CA 0.692 57.077 56.400 -0.025 0.000 0.806 48 E CB -0.117 29.566 29.700 -0.029 0.000 0.750 48 E HN 0.343 nan 8.360 nan 0.000 0.458 49 L N 0.450 121.662 121.223 -0.017 0.000 2.127 49 L HA -0.194 4.146 4.340 0.000 0.000 0.211 49 L C 2.571 179.433 176.870 -0.013 0.000 1.089 49 L CA 1.194 56.026 54.840 -0.014 0.000 0.757 49 L CB -0.183 41.870 42.059 -0.010 0.000 0.899 49 L HN 0.067 nan 8.230 nan 0.000 0.434 50 R N -0.314 120.178 120.500 -0.013 0.000 2.073 50 R HA -0.109 4.231 4.340 0.000 0.000 0.229 50 R C 2.272 178.564 176.300 -0.013 0.000 1.120 50 R CA 0.981 57.075 56.100 -0.011 0.000 0.967 50 R CB -0.125 30.169 30.300 -0.010 0.000 0.862 50 R HN 0.313 nan 8.270 nan 0.000 0.436 51 K N 0.453 120.843 120.400 -0.017 0.000 2.103 51 K HA -0.003 4.317 4.320 0.000 0.000 0.204 51 K C 2.161 178.748 176.600 -0.022 0.000 1.052 51 K CA 1.107 57.382 56.287 -0.020 0.000 0.945 51 K CB -0.052 32.433 32.500 -0.025 0.000 0.722 51 K HN 0.110 nan 8.250 nan 0.000 0.443 52 A N 1.682 124.487 122.820 -0.025 0.000 1.902 52 A HA -0.149 4.171 4.320 0.000 0.000 0.217 52 A C 2.089 179.664 177.584 -0.015 0.000 1.181 52 A CA 1.263 53.285 52.037 -0.025 0.000 0.623 52 A CB -0.590 18.395 19.000 -0.025 0.000 0.818 52 A HN 0.166 nan 8.150 nan 0.000 0.443 53 I N -0.333 120.230 120.570 -0.012 0.000 2.286 53 I HA -0.286 3.884 4.170 0.000 0.000 0.248 53 I C 2.962 179.075 176.117 -0.007 0.000 1.115 53 I CA 0.994 62.289 61.300 -0.008 0.000 1.392 53 I CB -0.400 37.596 38.000 -0.007 0.000 1.065 53 I HN 0.384 nan 8.210 nan 0.000 0.418 54 A N 1.154 123.969 122.820 -0.009 0.000 1.858 54 A HA -0.197 4.123 4.320 0.000 0.000 0.216 54 A C 2.414 179.994 177.584 -0.006 0.000 1.190 54 A CA 1.384 53.417 52.037 -0.007 0.000 0.617 54 A CB -0.571 18.424 19.000 -0.008 0.000 0.827 54 A HN 0.295 nan 8.150 nan 0.000 0.443 55 R N -0.373 120.122 120.500 -0.009 0.000 2.094 55 R HA -0.160 4.180 4.340 0.000 0.000 0.239 55 R C 2.082 178.381 176.300 -0.002 0.000 1.137 55 R CA 1.834 57.930 56.100 -0.006 0.000 0.943 55 R CB -0.785 29.509 30.300 -0.010 0.000 0.850 55 R HN 0.588 nan 8.270 nan 0.000 0.433 56 I N 1.186 121.754 120.570 -0.003 0.000 2.151 56 I HA -0.328 3.842 4.170 0.000 0.000 0.243 56 I C 2.398 178.515 176.117 0.000 0.000 1.080 56 I CA 1.604 62.904 61.300 0.000 0.000 1.339 56 I CB -0.377 37.623 38.000 -0.000 0.000 1.039 56 I HN 0.198 nan 8.210 nan 0.000 0.409 57 K N 0.185 120.584 120.400 -0.001 0.000 2.097 57 K HA -0.147 4.173 4.320 0.000 0.000 0.206 57 K C 2.124 178.724 176.600 -0.000 0.000 1.049 57 K CA 1.922 58.209 56.287 -0.001 0.000 0.933 57 K CB -0.303 32.196 32.500 -0.002 0.000 0.717 57 K HN 0.353 nan 8.250 nan 0.000 0.442 58 T N 1.782 116.336 114.554 -0.000 0.000 2.746 58 T HA -0.085 4.265 4.350 0.000 0.000 0.267 58 T C 1.827 176.528 174.700 0.002 0.000 1.039 58 T CA 0.942 63.042 62.100 0.000 0.000 1.142 58 T CB -0.049 68.819 68.868 0.000 0.000 0.866 58 T HN 0.056 nan 8.240 nan 0.000 0.444 59 I N 1.693 122.264 120.570 0.003 0.000 2.252 59 I HA -0.117 4.053 4.170 0.000 0.000 0.245 59 I C 2.528 178.647 176.117 0.004 0.000 1.102 59 I CA 1.281 62.584 61.300 0.004 0.000 1.385 59 I CB -1.439 36.565 38.000 0.006 0.000 1.064 59 I HN 0.374 nan 8.210 nan 0.000 0.414 60 Q N 0.616 120.418 119.800 0.003 0.000 2.152 60 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 60 Q C 2.321 178.322 176.000 0.002 0.000 0.985 60 Q CA 1.738 57.542 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 0.640 nan 8.270 nan 0.000 0.422 61 G N 1.077 109.878 108.800 0.002 0.000 2.394 61 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 61 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 61 G C 1.101 176.002 174.900 0.002 0.000 1.176 61 G CA 0.589 45.690 45.100 0.002 0.000 0.786 61 G HN 0.318 nan 8.290 nan 0.000 0.533 62 E N 0.598 120.799 120.200 0.002 0.000 2.058 62 E HA -0.133 4.217 4.350 0.000 0.000 0.194 62 E C 2.388 178.989 176.600 0.003 0.000 0.997 62 E CA 1.109 57.510 56.400 0.003 0.000 0.801 62 E CB -0.095 29.608 29.700 0.004 0.000 0.746 62 E HN 0.354 nan 8.360 nan 0.000 0.450 63 E N -0.472 119.730 120.200 0.003 0.000 2.208 63 E HA -0.075 4.275 4.350 0.000 0.000 0.193 63 E C 1.387 177.989 176.600 0.002 0.000 0.988 63 E CA 0.952 57.354 56.400 0.003 0.000 0.828 63 E CB 0.174 29.876 29.700 0.004 0.000 0.763 63 E HN 0.445 nan 8.360 nan 0.000 0.478 64 G N 1.544 110.345 108.800 0.002 0.000 2.131 64 G HA2 -0.178 3.782 3.960 0.000 0.000 0.201 64 G HA3 -0.178 3.782 3.960 0.000 0.000 0.201 64 G C -0.455 174.446 174.900 0.002 0.000 1.000 64 G CA 0.074 45.175 45.100 0.002 0.000 0.680 64 G HN 0.300 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