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 1vql_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 0.000 174.510 174.700 -0.317 0.000 1.109 1 T CA 0.000 61.962 62.100 -0.229 0.000 1.349 1 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 2 V N 1.981 121.829 119.914 -0.111 0.000 2.311 2 V HA -0.040 4.080 4.120 0.000 0.000 0.256 2 V C 1.547 177.654 176.094 0.021 0.000 1.077 2 V CA 2.214 64.512 62.300 -0.003 0.000 1.067 2 V CB -0.839 30.990 31.823 0.011 0.000 0.659 2 V HN 0.584 nan 8.190 nan 0.000 0.451 3 L N 0.229 121.410 121.223 -0.070 0.000 2.257 3 L HA 0.501 4.841 4.340 0.000 0.000 0.290 3 L C -0.318 176.492 176.870 -0.101 0.000 1.044 3 L CA -0.194 54.644 54.840 -0.003 0.000 0.810 3 L CB 0.555 42.610 42.059 -0.007 0.000 1.193 3 L HN 0.278 nan 8.230 nan 0.000 0.425 4 H N 2.400 121.470 119.070 -0.000 0.000 2.544 4 H HA 0.382 4.938 4.556 -0.000 0.000 0.342 4 H C 1.141 176.469 175.328 -0.000 0.000 1.185 4 H CA -0.601 55.447 56.048 -0.000 0.000 1.264 4 H CB 1.296 31.058 29.762 -0.000 0.000 1.607 4 H HN 0.380 nan 8.280 nan 0.000 0.550 5 V N 0.714 120.700 119.914 0.120 0.000 2.332 5 V HA -0.279 3.841 4.120 0.000 0.000 0.248 5 V C 2.188 178.317 176.094 0.059 0.000 1.055 5 V CA 1.836 64.174 62.300 0.065 0.000 1.038 5 V CB -0.518 31.332 31.823 0.046 0.000 0.651 5 V HN 0.726 nan 8.190 nan 0.000 0.450 6 Q N -0.056 119.784 119.800 0.067 0.000 1.985 6 Q HA -0.298 4.042 4.340 0.000 0.000 0.207 6 Q C 2.340 178.360 176.000 0.032 0.000 0.996 6 Q CA 2.418 58.242 55.803 0.035 0.000 0.851 6 Q CB -0.314 28.434 28.738 0.015 0.000 0.921 6 Q HN 0.744 nan 8.270 nan 0.000 0.418 7 E N 0.395 120.621 120.200 0.044 0.000 2.086 7 E HA -0.241 4.109 4.350 0.000 0.000 0.200 7 E C 2.018 178.637 176.600 0.032 0.000 1.012 7 E CA 1.450 57.872 56.400 0.037 0.000 0.812 7 E CB -0.389 29.347 29.700 0.060 0.000 0.743 7 E HN 0.415 nan 8.360 nan 0.000 0.453 8 I N 0.741 121.333 120.570 0.038 0.000 2.226 8 I HA -0.263 3.907 4.170 0.000 0.000 0.245 8 I C 2.566 178.694 176.117 0.018 0.000 1.100 8 I CA 1.201 62.516 61.300 0.026 0.000 1.374 8 I CB -0.307 37.708 38.000 0.024 0.000 1.057 8 I HN 0.052 nan 8.210 nan 0.000 0.413 9 R N 0.513 121.024 120.500 0.019 0.000 2.148 9 R HA -0.120 4.220 4.340 0.000 0.000 0.223 9 R C 1.474 177.781 176.300 0.010 0.000 1.088 9 R CA 1.045 57.153 56.100 0.013 0.000 0.985 9 R CB -0.263 30.045 30.300 0.013 0.000 0.880 9 R HN 0.378 nan 8.270 nan 0.000 0.451 10 D N 0.378 120.784 120.400 0.011 0.000 2.312 10 D HA -0.021 4.619 4.640 0.000 0.000 0.211 10 D C 0.699 177.004 176.300 0.007 0.000 0.964 10 D CA 0.798 54.802 54.000 0.007 0.000 0.877 10 D CB 0.134 40.937 40.800 0.006 0.000 0.924 10 D HN 0.172 nan 8.370 nan 0.000 0.515 11 M N 0.057 119.662 119.600 0.009 0.000 2.241 11 M HA 0.067 4.547 4.480 0.000 0.000 0.335 11 M C 0.951 177.255 176.300 0.006 0.000 1.122 11 M CA 0.185 55.489 55.300 0.008 0.000 1.164 11 M CB 1.184 33.790 32.600 0.009 0.000 1.459 11 M HN -0.259 nan 8.290 nan 0.000 0.461 12 T N 1.179 115.736 114.554 0.005 0.000 2.816 12 T HA 0.193 4.543 4.350 0.000 0.000 0.282 12 T C -1.794 172.909 174.700 0.004 0.000 0.993 12 T CA -1.706 60.396 62.100 0.004 0.000 0.994 12 T CB 0.788 69.658 68.868 0.003 0.000 1.025 12 T HN 0.397 nan 8.240 nan 0.000 0.529 13 P HA -0.025 nan 4.420 nan 0.000 0.215 13 P C 1.116 178.417 177.300 0.003 0.000 1.153 13 P CA 1.305 64.407 63.100 0.003 0.000 0.853 13 P CB -0.063 31.639 31.700 0.003 0.000 0.788 14 A N -0.248 122.574 122.820 0.003 0.000 2.019 14 A HA -0.223 4.097 4.320 0.000 0.000 0.219 14 A C 2.052 179.638 177.584 0.003 0.000 1.164 14 A CA 1.583 53.622 52.037 0.003 0.000 0.644 14 A CB -1.049 17.952 19.000 0.002 0.000 0.805 14 A HN 0.219 nan 8.150 nan 0.000 0.449 15 E N -0.462 119.740 120.200 0.004 0.000 2.107 15 E HA -0.120 4.230 4.350 0.000 0.000 0.191 15 E C 2.286 178.889 176.600 0.005 0.000 0.982 15 E CA 0.714 57.117 56.400 0.005 0.000 0.809 15 E CB -0.150 29.553 29.700 0.005 0.000 0.756 15 E HN 0.530 nan 8.360 nan 0.000 0.459 16 R N 1.106 121.610 120.500 0.005 0.000 2.081 16 R HA -0.132 4.208 4.340 0.000 0.000 0.235 16 R C 2.185 178.487 176.300 0.004 0.000 1.131 16 R CA 1.204 57.307 56.100 0.005 0.000 0.960 16 R CB -0.258 30.045 30.300 0.005 0.000 0.856 16 R HN 0.273 nan 8.270 nan 0.000 0.436 17 E N 0.753 120.955 120.200 0.003 0.000 2.051 17 E HA -0.168 4.182 4.350 0.000 0.000 0.192 17 E C 2.121 178.723 176.600 0.002 0.000 0.991 17 E CA 1.197 57.599 56.400 0.002 0.000 0.799 17 E CB -0.135 29.566 29.700 0.002 0.000 0.748 17 E HN 0.342 nan 8.360 nan 0.000 0.449 18 A N 1.518 124.340 122.820 0.003 0.000 1.902 18 A HA -0.241 4.079 4.320 0.000 0.000 0.217 18 A C 2.075 179.661 177.584 0.003 0.000 1.181 18 A CA 1.788 53.827 52.037 0.003 0.000 0.623 18 A CB -0.409 18.593 19.000 0.003 0.000 0.818 18 A HN 0.145 nan 8.150 nan 0.000 0.443 19 E N -0.307 119.896 120.200 0.004 0.000 2.153 19 E HA -0.150 4.200 4.350 0.000 0.000 0.194 19 E C 1.723 178.325 176.600 0.003 0.000 0.988 19 E CA 1.143 57.546 56.400 0.005 0.000 0.811 19 E CB -0.384 29.320 29.700 0.006 0.000 0.746 19 E HN 0.415 nan 8.360 nan 0.000 0.466 20 L N 0.834 122.059 121.223 0.002 0.000 2.005 20 L HA -0.119 4.221 4.340 0.000 0.000 0.207 20 L C 1.611 178.481 176.870 0.001 0.000 1.072 20 L CA 2.132 56.973 54.840 0.001 0.000 0.744 20 L CB -0.730 41.329 42.059 0.001 0.000 0.895 20 L HN 0.086 nan 8.230 nan 0.000 0.433 21 D N -0.252 120.149 120.400 0.001 0.000 2.149 21 D HA -0.198 4.442 4.640 0.000 0.000 0.198 21 D C 1.721 178.022 176.300 0.001 0.000 0.990 21 D CA 1.504 55.504 54.000 0.001 0.000 0.839 21 D CB -0.109 40.691 40.800 0.001 0.000 0.948 21 D HN 0.457 nan 8.370 nan 0.000 0.460 22 D N 0.501 120.902 120.400 0.001 0.000 2.097 22 D HA -0.080 4.560 4.640 0.000 0.000 0.195 22 D C 2.460 178.760 176.300 0.001 0.000 0.989 22 D CA 0.360 54.361 54.000 0.001 0.000 0.827 22 D CB -0.266 40.536 40.800 0.002 0.000 0.966 22 D HN 0.232 nan 8.370 nan 0.000 0.456 23 L N 0.742 121.966 121.223 0.000 0.000 2.046 23 L HA -0.162 4.178 4.340 0.000 0.000 0.208 23 L C 2.456 179.325 176.870 -0.002 0.000 1.077 23 L CA 1.126 55.965 54.840 -0.001 0.000 0.747 23 L CB -0.240 41.818 42.059 -0.002 0.000 0.896 23 L HN -0.023 nan 8.230 nan 0.000 0.432 24 K N -0.700 119.699 120.400 -0.001 0.000 2.103 24 K HA -0.156 4.164 4.320 0.000 0.000 0.207 24 K C 2.050 178.649 176.600 -0.001 0.000 1.048 24 K CA 1.818 58.104 56.287 -0.002 0.000 0.930 24 K CB -0.247 32.253 32.500 -0.001 0.000 0.716 24 K HN 0.317 nan 8.250 nan 0.000 0.444 25 T N 0.905 115.458 114.554 -0.001 0.000 2.737 25 T HA -0.163 4.187 4.350 0.000 0.000 0.265 25 T C 1.735 176.434 174.700 -0.001 0.000 1.038 25 T CA 1.192 63.292 62.100 -0.001 0.000 1.144 25 T CB -0.125 68.743 68.868 -0.000 0.000 0.866 25 T HN 0.351 nan 8.240 nan 0.000 0.434 26 E N 0.363 120.562 120.200 -0.001 0.000 2.097 26 E HA -0.178 4.172 4.350 0.000 0.000 0.196 26 E C 2.164 178.763 176.600 -0.002 0.000 1.000 26 E CA 1.012 57.411 56.400 -0.001 0.000 0.804 26 E CB -0.164 29.535 29.700 -0.001 0.000 0.740 26 E HN 0.257 nan 8.360 nan 0.000 0.454 27 L N 0.716 121.937 121.223 -0.003 0.000 2.017 27 L HA -0.150 4.190 4.340 0.000 0.000 0.208 27 L C 2.337 179.206 176.870 -0.002 0.000 1.073 27 L CA 1.415 56.253 54.840 -0.003 0.000 0.745 27 L CB -0.697 41.360 42.059 -0.004 0.000 0.894 27 L HN 0.237 nan 8.230 nan 0.000 0.432 28 L N 0.148 121.370 121.223 -0.002 0.000 2.042 28 L HA -0.230 4.110 4.340 0.000 0.000 0.210 28 L C 2.206 179.076 176.870 -0.001 0.000 1.076 28 L CA 1.810 56.649 54.840 -0.002 0.000 0.749 28 L CB -0.916 41.143 42.059 -0.001 0.000 0.893 28 L HN 0.421 nan 8.230 nan 0.000 0.432 29 N N -0.499 118.200 118.700 -0.001 0.000 2.396 29 N HA -0.053 4.687 4.740 0.000 0.000 0.180 29 N C 1.736 177.245 175.510 -0.001 0.000 1.028 29 N CA 1.140 54.189 53.050 -0.001 0.000 0.893 29 N CB -0.141 38.345 38.487 -0.001 0.000 0.967 29 N HN 0.505 nan 8.380 nan 0.000 0.440 30 A N 1.526 124.345 122.820 -0.002 0.000 1.897 30 A HA -0.024 4.296 4.320 0.000 0.000 0.215 30 A C 2.220 179.803 177.584 -0.002 0.000 1.181 30 A CA 0.790 52.826 52.037 -0.002 0.000 0.620 30 A CB -0.296 18.702 19.000 -0.003 0.000 0.821 30 A HN 0.156 nan 8.150 nan 0.000 0.443 31 R N -0.399 120.099 120.500 -0.002 0.000 2.148 31 R HA -0.018 4.322 4.340 0.000 0.000 0.227 31 R C 2.293 178.592 176.300 -0.002 0.000 1.103 31 R CA 0.961 57.060 56.100 -0.002 0.000 0.983 31 R CB -0.325 29.974 30.300 -0.002 0.000 0.874 31 R HN 0.527 nan 8.270 nan 0.000 0.451 32 A N 0.443 123.262 122.820 -0.001 0.000 1.872 32 A HA -0.060 4.260 4.320 0.000 0.000 0.214 32 A C 2.252 179.836 177.584 -0.001 0.000 1.187 32 A CA 0.950 52.987 52.037 -0.001 0.000 0.614 32 A CB -0.350 18.649 19.000 -0.001 0.000 0.826 32 A HN 0.093 nan 8.150 nan 0.000 0.442 33 V N 0.258 120.171 119.914 -0.001 0.000 2.407 33 V HA -0.298 3.822 4.120 0.000 0.000 0.248 33 V C 2.685 178.779 176.094 -0.001 0.000 1.055 33 V CA 2.279 64.579 62.300 -0.001 0.000 1.049 33 V CB -0.783 31.039 31.823 -0.001 0.000 0.662 33 V HN 0.775 nan 8.190 nan 0.000 0.455 34 Q N -0.063 119.736 119.800 -0.001 0.000 2.123 34 Q HA -0.139 4.201 4.340 0.000 0.000 0.199 34 Q C 2.236 178.235 176.000 -0.001 0.000 0.966 34 Q CA 1.620 57.422 55.803 -0.001 0.000 0.845 34 Q CB -0.238 28.499 28.738 -0.002 0.000 0.907 34 Q HN 0.620 nan 8.270 nan 0.000 0.439 35 A N 0.537 123.356 122.820 -0.001 0.000 1.969 35 A HA 0.007 4.327 4.320 0.000 0.000 0.218 35 A C 2.037 179.620 177.584 -0.001 0.000 1.169 35 A CA 1.348 53.384 52.037 -0.001 0.000 0.635 35 A CB -0.585 18.414 19.000 -0.001 0.000 0.810 35 A HN 0.479 nan 8.150 nan 0.000 0.445 36 A N -1.258 121.562 122.820 -0.001 0.000 2.276 36 A HA 0.421 4.741 4.320 0.000 0.000 0.212 36 A C 1.660 179.244 177.584 -0.001 0.000 1.230 36 A CA 0.985 53.021 52.037 -0.001 0.000 0.844 36 A CB -1.263 17.736 19.000 -0.001 0.000 0.860 36 A HN 1.818 nan 8.150 nan 0.000 0.486 37 G N -0.930 107.870 108.800 -0.001 0.000 2.225 37 G HA2 -0.102 3.858 3.960 0.000 0.000 0.267 37 G HA3 -0.102 3.858 3.960 0.000 0.000 0.267 37 G C 0.687 175.586 174.900 -0.001 0.000 1.024 37 G CA 0.354 45.453 45.100 -0.001 0.000 0.784 37 G HN 1.430 nan 8.290 nan 0.000 0.507 38 G N -1.012 107.788 108.800 -0.001 0.000 2.398 38 G HA2 0.599 4.559 3.960 0.000 0.000 0.246 38 G HA3 0.599 4.559 3.960 0.000 0.000 0.246 38 G C 1.031 175.931 174.900 -0.001 0.000 1.289 38 G CA 0.474 45.573 45.100 -0.001 0.000 0.869 38 G HN 1.325 nan 8.290 nan 0.000 0.543 39 A N 3.957 126.776 122.820 -0.001 0.000 2.095 39 A HA 0.247 4.567 4.320 0.000 0.000 0.212 39 A C 0.023 177.606 177.584 -0.001 0.000 1.162 39 A CA 0.342 52.378 52.037 -0.001 0.000 0.753 39 A CB -0.274 18.726 19.000 -0.001 0.000 0.840 39 A HN 0.564 nan 8.150 nan 0.000 0.468 40 P HA 0.034 nan 4.420 nan 0.000 0.286 40 P C -0.276 177.024 177.300 -0.001 0.000 1.577 40 P CA 0.246 63.345 63.100 -0.001 0.000 0.805 40 P CB -0.528 31.172 31.700 -0.000 0.000 1.706 41 E N 0.988 121.188 120.200 -0.001 0.000 2.385 41 E HA 0.271 4.621 4.350 0.000 0.000 0.254 41 E C 0.326 176.925 176.600 -0.002 0.000 1.228 41 E CA -0.486 55.914 56.400 -0.002 0.000 0.956 41 E CB 0.378 30.077 29.700 -0.002 0.000 1.116 41 E HN 0.108 nan 8.360 nan 0.000 0.507 42 N N 0.640 119.339 118.700 -0.002 0.000 2.785 42 N HA 0.109 4.849 4.740 0.000 0.000 0.224 42 N C -2.446 173.062 175.510 -0.004 0.000 1.448 42 N CA -0.623 52.425 53.050 -0.003 0.000 0.748 42 N CB 1.188 39.673 38.487 -0.002 0.000 1.385 42 N HN 0.159 nan 8.380 nan 0.000 0.538 43 P HA -0.203 nan 4.420 nan 0.000 0.220 43 P C 1.458 178.754 177.300 -0.006 0.000 1.149 43 P CA 1.448 64.545 63.100 -0.004 0.000 0.829 43 P CB 0.300 31.997 31.700 -0.004 0.000 0.772 44 G N -0.840 107.956 108.800 -0.006 0.000 2.394 44 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 44 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 44 G C 1.662 176.555 174.900 -0.011 0.000 1.176 44 G CA 0.332 45.427 45.100 -0.009 0.000 0.786 44 G HN 0.219 nan 8.290 nan 0.000 0.533 45 R N -0.282 120.212 120.500 -0.009 0.000 2.066 45 R HA 0.075 4.415 4.340 0.000 0.000 0.232 45 R C 2.530 178.824 176.300 -0.010 0.000 1.131 45 R CA 1.071 57.165 56.100 -0.010 0.000 0.955 45 R CB -0.584 29.712 30.300 -0.007 0.000 0.851 45 R HN 0.403 nan 8.270 nan 0.000 0.432 46 I N 1.458 122.024 120.570 -0.008 0.000 2.381 46 I HA -0.364 3.806 4.170 0.000 0.000 0.255 46 I C 2.377 178.489 176.117 -0.009 0.000 1.140 46 I CA 1.544 62.840 61.300 -0.007 0.000 1.404 46 I CB -0.010 37.987 38.000 -0.006 0.000 1.075 46 I HN 0.137 nan 8.210 nan 0.000 0.433 47 K N 0.143 120.537 120.400 -0.010 0.000 2.098 47 K HA -0.124 4.196 4.320 0.000 0.000 0.203 47 K C 1.950 178.541 176.600 -0.015 0.000 1.051 47 K CA 0.761 57.041 56.287 -0.012 0.000 0.957 47 K CB 0.035 32.528 32.500 -0.011 0.000 0.738 47 K HN 0.195 nan 8.250 nan 0.000 0.447 48 E N 1.317 121.506 120.200 -0.018 0.000 2.110 48 E HA -0.169 4.181 4.350 0.000 0.000 0.193 48 E C 2.099 178.686 176.600 -0.022 0.000 0.988 48 E CA 0.871 57.257 56.400 -0.025 0.000 0.804 48 E CB -0.195 29.488 29.700 -0.029 0.000 0.745 48 E HN 0.355 nan 8.360 nan 0.000 0.458 49 L N 0.468 121.681 121.223 -0.016 0.000 2.042 49 L HA -0.214 4.126 4.340 0.000 0.000 0.210 49 L C 2.655 179.518 176.870 -0.012 0.000 1.076 49 L CA 1.382 56.214 54.840 -0.013 0.000 0.749 49 L CB -0.371 41.682 42.059 -0.009 0.000 0.893 49 L HN 0.077 nan 8.230 nan 0.000 0.432 50 R N 0.034 120.527 120.500 -0.012 0.000 2.073 50 R HA -0.156 4.184 4.340 0.000 0.000 0.234 50 R C 2.340 178.632 176.300 -0.012 0.000 1.134 50 R CA 1.266 57.360 56.100 -0.010 0.000 0.952 50 R CB -0.282 30.013 30.300 -0.009 0.000 0.850 50 R HN 0.345 nan 8.270 nan 0.000 0.433 51 K N 0.490 120.880 120.400 -0.016 0.000 2.057 51 K HA -0.075 4.245 4.320 0.000 0.000 0.207 51 K C 2.246 178.834 176.600 -0.020 0.000 1.049 51 K CA 1.271 57.546 56.287 -0.019 0.000 0.931 51 K CB -0.172 32.313 32.500 -0.026 0.000 0.714 51 K HN 0.146 nan 8.250 nan 0.000 0.440 52 A N 1.730 124.536 122.820 -0.023 0.000 1.883 52 A HA -0.190 4.130 4.320 0.000 0.000 0.217 52 A C 2.127 179.703 177.584 -0.012 0.000 1.186 52 A CA 1.481 53.505 52.037 -0.021 0.000 0.624 52 A CB -0.698 18.290 19.000 -0.021 0.000 0.822 52 A HN 0.196 nan 8.150 nan 0.000 0.444 53 I N -0.279 120.285 120.570 -0.010 0.000 2.208 53 I HA -0.302 3.868 4.170 0.000 0.000 0.245 53 I C 2.951 179.064 176.117 -0.006 0.000 1.097 53 I CA 1.121 62.418 61.300 -0.006 0.000 1.363 53 I CB -0.398 37.599 38.000 -0.006 0.000 1.051 53 I HN 0.372 nan 8.210 nan 0.000 0.413 54 A N 0.791 123.607 122.820 -0.007 0.000 1.933 54 A HA -0.184 4.136 4.320 0.000 0.000 0.218 54 A C 2.411 179.992 177.584 -0.005 0.000 1.175 54 A CA 1.339 53.372 52.037 -0.006 0.000 0.628 54 A CB -0.494 18.502 19.000 -0.007 0.000 0.814 54 A HN 0.320 nan 8.150 nan 0.000 0.444 55 R N -0.530 119.966 120.500 -0.007 0.000 2.062 55 R HA -0.044 4.296 4.340 0.000 0.000 0.231 55 R C 2.059 178.359 176.300 -0.001 0.000 1.136 55 R CA 1.643 57.739 56.100 -0.005 0.000 0.948 55 R CB -0.561 29.734 30.300 -0.009 0.000 0.845 55 R HN 0.555 nan 8.270 nan 0.000 0.430 56 I N 1.209 121.779 120.570 -0.001 0.000 2.163 56 I HA -0.322 3.848 4.170 0.000 0.000 0.243 56 I C 2.273 178.391 176.117 0.001 0.000 1.085 56 I CA 1.551 62.852 61.300 0.002 0.000 1.347 56 I CB -0.288 37.713 38.000 0.002 0.000 1.044 56 I HN 0.169 nan 8.210 nan 0.000 0.408 57 K N 0.088 120.488 120.400 -0.000 0.000 2.097 57 K HA -0.138 4.182 4.320 0.000 0.000 0.206 57 K C 2.095 178.695 176.600 0.000 0.000 1.049 57 K CA 1.817 58.104 56.287 -0.000 0.000 0.933 57 K CB -0.243 32.257 32.500 -0.001 0.000 0.717 57 K HN 0.343 nan 8.250 nan 0.000 0.442 58 T N 1.634 116.188 114.554 0.000 0.000 2.777 58 T HA -0.053 4.297 4.350 0.000 0.000 0.266 58 T C 1.803 176.505 174.700 0.002 0.000 1.040 58 T CA 0.816 62.916 62.100 0.001 0.000 1.141 58 T CB -0.014 68.854 68.868 0.000 0.000 0.868 58 T HN 0.050 nan 8.240 nan 0.000 0.444 59 I N 1.796 122.368 120.570 0.003 0.000 2.252 59 I HA -0.128 4.042 4.170 0.000 0.000 0.245 59 I C 2.525 178.645 176.117 0.004 0.000 1.102 59 I CA 1.340 62.643 61.300 0.005 0.000 1.385 59 I CB -1.379 36.624 38.000 0.007 0.000 1.064 59 I HN 0.384 nan 8.210 nan 0.000 0.414 60 Q N 0.600 120.402 119.800 0.003 0.000 2.096 60 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 60 Q C 2.312 178.313 176.000 0.002 0.000 0.982 60 Q CA 1.761 57.566 55.803 0.003 0.000 0.850 60 Q CB -0.475 28.264 28.738 0.002 0.000 0.901 60 Q HN 0.627 nan 8.270 nan 0.000 0.422 61 G N 0.604 109.405 108.800 0.002 0.000 2.421 61 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 61 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 61 G C 1.094 175.996 174.900 0.002 0.000 1.143 61 G CA 0.361 45.462 45.100 0.002 0.000 0.784 61 G HN 0.285 nan 8.290 nan 0.000 0.541 62 E N 0.340 120.542 120.200 0.002 0.000 2.047 62 E HA -0.085 4.265 4.350 0.000 0.000 0.191 62 E C 2.275 178.877 176.600 0.003 0.000 0.987 62 E CA 0.884 57.285 56.400 0.003 0.000 0.799 62 E CB 0.043 29.745 29.700 0.003 0.000 0.752 62 E HN 0.298 nan 8.360 nan 0.000 0.449 63 E N -0.680 119.522 120.200 0.003 0.000 2.427 63 E HA -0.025 4.325 4.350 0.000 0.000 0.196 63 E C 1.242 177.843 176.600 0.002 0.000 1.028 63 E CA 0.794 57.196 56.400 0.003 0.000 0.864 63 E CB 0.546 30.248 29.700 0.004 0.000 0.813 63 E HN 0.411 nan 8.360 nan 0.000 0.514 64 G N 1.343 110.145 108.800 0.002 0.000 2.144 64 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 64 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 64 G C -0.235 174.666 174.900 0.002 0.000 0.988 64 G CA 0.161 45.262 45.100 0.002 0.000 0.659 64 G HN 0.360 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