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 1vqp_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 61.955 62.100 -0.241 0.000 1.349 1 T CB 0.000 68.807 68.868 -0.101 0.000 0.612 2 V N 1.900 121.751 119.914 -0.106 0.000 2.311 2 V HA -0.061 4.059 4.120 0.000 0.000 0.259 2 V C 1.528 177.637 176.094 0.026 0.000 1.086 2 V CA 2.257 64.557 62.300 0.001 0.000 1.078 2 V CB -0.853 30.976 31.823 0.010 0.000 0.668 2 V HN 0.584 nan 8.190 nan 0.000 0.452 3 L N 0.057 121.239 121.223 -0.068 0.000 2.265 3 L HA 0.516 4.856 4.340 0.000 0.000 0.289 3 L C -0.311 176.494 176.870 -0.108 0.000 1.033 3 L CA -0.184 54.651 54.840 -0.007 0.000 0.814 3 L CB 0.680 42.733 42.059 -0.011 0.000 1.203 3 L HN 0.268 nan 8.230 nan 0.000 0.423 4 H N 2.316 121.386 119.070 -0.000 0.000 2.544 4 H HA 0.391 4.947 4.556 -0.000 0.000 0.342 4 H C 1.097 176.425 175.328 -0.000 0.000 1.185 4 H CA -0.591 55.457 56.048 -0.000 0.000 1.264 4 H CB 1.313 31.075 29.762 -0.000 0.000 1.607 4 H HN 0.375 nan 8.280 nan 0.000 0.550 5 V N 0.597 120.585 119.914 0.122 0.000 2.407 5 V HA -0.249 3.871 4.120 0.000 0.000 0.248 5 V C 2.076 178.205 176.094 0.058 0.000 1.055 5 V CA 1.735 64.074 62.300 0.065 0.000 1.049 5 V CB -0.515 31.335 31.823 0.045 0.000 0.662 5 V HN 0.706 nan 8.190 nan 0.000 0.455 6 Q N 0.099 119.939 119.800 0.066 0.000 2.014 6 Q HA -0.285 4.055 4.340 0.000 0.000 0.207 6 Q C 2.325 178.344 176.000 0.032 0.000 0.993 6 Q CA 2.275 58.099 55.803 0.035 0.000 0.850 6 Q CB -0.313 28.435 28.738 0.016 0.000 0.916 6 Q HN 0.735 nan 8.270 nan 0.000 0.417 7 E N 0.520 120.746 120.200 0.044 0.000 2.114 7 E HA -0.234 4.116 4.350 0.000 0.000 0.199 7 E C 2.007 178.626 176.600 0.031 0.000 1.008 7 E CA 1.378 57.800 56.400 0.037 0.000 0.810 7 E CB -0.362 29.373 29.700 0.058 0.000 0.739 7 E HN 0.410 nan 8.360 nan 0.000 0.456 8 I N 0.694 121.286 120.570 0.036 0.000 2.226 8 I HA -0.242 3.928 4.170 0.000 0.000 0.245 8 I C 2.523 178.651 176.117 0.018 0.000 1.100 8 I CA 1.114 62.428 61.300 0.024 0.000 1.374 8 I CB -0.284 37.729 38.000 0.022 0.000 1.057 8 I HN 0.045 nan 8.210 nan 0.000 0.413 9 R N 0.502 121.013 120.500 0.018 0.000 2.148 9 R HA -0.106 4.234 4.340 0.000 0.000 0.223 9 R C 1.407 177.713 176.300 0.010 0.000 1.088 9 R CA 0.958 57.066 56.100 0.013 0.000 0.985 9 R CB -0.217 30.091 30.300 0.013 0.000 0.880 9 R HN 0.365 nan 8.270 nan 0.000 0.451 10 D N 0.330 120.736 120.400 0.011 0.000 2.317 10 D HA -0.005 4.635 4.640 0.000 0.000 0.211 10 D C 0.769 177.073 176.300 0.007 0.000 0.966 10 D CA 0.744 54.749 54.000 0.008 0.000 0.876 10 D CB 0.164 40.968 40.800 0.007 0.000 0.927 10 D HN 0.157 nan 8.370 nan 0.000 0.519 11 M N -0.007 119.599 119.600 0.009 0.000 2.228 11 M HA 0.069 4.549 4.480 0.000 0.000 0.326 11 M C 0.921 177.225 176.300 0.006 0.000 1.122 11 M CA 0.262 55.567 55.300 0.008 0.000 1.161 11 M CB 1.103 33.709 32.600 0.009 0.000 1.437 11 M HN -0.249 nan 8.290 nan 0.000 0.465 12 T N 0.632 115.189 114.554 0.005 0.000 2.847 12 T HA 0.249 4.599 4.350 0.000 0.000 0.279 12 T C -1.866 172.836 174.700 0.004 0.000 0.984 12 T CA -1.923 60.179 62.100 0.004 0.000 0.988 12 T CB 0.928 69.798 68.868 0.003 0.000 1.040 12 T HN 0.371 nan 8.240 nan 0.000 0.528 13 P HA -0.023 nan 4.420 nan 0.000 0.217 13 P C 0.942 178.244 177.300 0.003 0.000 1.148 13 P CA 1.070 64.172 63.100 0.003 0.000 0.828 13 P CB 0.018 31.719 31.700 0.003 0.000 0.783 14 A N -0.381 122.441 122.820 0.003 0.000 1.968 14 A HA -0.165 4.155 4.320 0.000 0.000 0.217 14 A C 2.046 179.632 177.584 0.003 0.000 1.169 14 A CA 1.307 53.346 52.037 0.003 0.000 0.638 14 A CB -0.877 18.124 19.000 0.002 0.000 0.812 14 A HN 0.182 nan 8.150 nan 0.000 0.446 15 E N -0.306 119.897 120.200 0.004 0.000 2.107 15 E HA -0.109 4.241 4.350 0.000 0.000 0.191 15 E C 2.257 178.860 176.600 0.005 0.000 0.982 15 E CA 0.674 57.077 56.400 0.005 0.000 0.809 15 E CB -0.132 29.571 29.700 0.005 0.000 0.756 15 E HN 0.504 nan 8.360 nan 0.000 0.459 16 R N 1.083 121.586 120.500 0.005 0.000 2.073 16 R HA -0.118 4.222 4.340 0.000 0.000 0.234 16 R C 2.174 178.476 176.300 0.004 0.000 1.134 16 R CA 1.191 57.294 56.100 0.005 0.000 0.952 16 R CB -0.221 30.082 30.300 0.005 0.000 0.850 16 R HN 0.258 nan 8.270 nan 0.000 0.433 17 E N 0.670 120.872 120.200 0.003 0.000 2.077 17 E HA -0.149 4.201 4.350 0.000 0.000 0.193 17 E C 2.071 178.672 176.600 0.002 0.000 0.989 17 E CA 1.125 57.526 56.400 0.002 0.000 0.800 17 E CB -0.085 29.616 29.700 0.002 0.000 0.746 17 E HN 0.338 nan 8.360 nan 0.000 0.452 18 A N 1.510 124.331 122.820 0.003 0.000 1.898 18 A HA -0.217 4.103 4.320 0.000 0.000 0.216 18 A C 2.071 179.657 177.584 0.003 0.000 1.181 18 A CA 1.641 53.680 52.037 0.003 0.000 0.620 18 A CB -0.348 18.654 19.000 0.003 0.000 0.819 18 A HN 0.128 nan 8.150 nan 0.000 0.442 19 E N -0.242 119.960 120.200 0.004 0.000 2.153 19 E HA -0.156 4.194 4.350 0.000 0.000 0.194 19 E C 1.710 178.311 176.600 0.003 0.000 0.988 19 E CA 1.135 57.537 56.400 0.004 0.000 0.811 19 E CB -0.384 29.320 29.700 0.006 0.000 0.746 19 E HN 0.410 nan 8.360 nan 0.000 0.466 20 L N 0.825 122.050 121.223 0.002 0.000 2.005 20 L HA -0.125 4.215 4.340 0.000 0.000 0.207 20 L C 1.637 178.507 176.870 0.000 0.000 1.072 20 L CA 2.148 56.989 54.840 0.001 0.000 0.744 20 L CB -0.701 41.359 42.059 0.001 0.000 0.895 20 L HN 0.093 nan 8.230 nan 0.000 0.433 21 D N -0.312 120.088 120.400 0.001 0.000 2.149 21 D HA -0.202 4.438 4.640 0.000 0.000 0.198 21 D C 1.734 178.035 176.300 0.001 0.000 0.990 21 D CA 1.467 55.468 54.000 0.001 0.000 0.839 21 D CB -0.110 40.691 40.800 0.001 0.000 0.948 21 D HN 0.472 nan 8.370 nan 0.000 0.460 22 D N 0.415 120.815 120.400 0.001 0.000 2.097 22 D HA -0.069 4.571 4.640 0.000 0.000 0.197 22 D C 2.451 178.752 176.300 0.000 0.000 0.984 22 D CA 0.372 54.373 54.000 0.001 0.000 0.826 22 D CB -0.110 40.691 40.800 0.002 0.000 0.973 22 D HN 0.234 nan 8.370 nan 0.000 0.460 23 L N 0.766 121.989 121.223 -0.000 0.000 2.056 23 L HA -0.141 4.199 4.340 0.000 0.000 0.207 23 L C 2.470 179.339 176.870 -0.002 0.000 1.078 23 L CA 1.026 55.865 54.840 -0.001 0.000 0.749 23 L CB -0.213 41.844 42.059 -0.002 0.000 0.901 23 L HN -0.053 nan 8.230 nan 0.000 0.433 24 K N -0.648 119.751 120.400 -0.002 0.000 2.103 24 K HA -0.151 4.169 4.320 0.000 0.000 0.207 24 K C 2.045 178.644 176.600 -0.001 0.000 1.048 24 K CA 1.779 58.065 56.287 -0.002 0.000 0.930 24 K CB -0.209 32.290 32.500 -0.001 0.000 0.716 24 K HN 0.311 nan 8.250 nan 0.000 0.444 25 T N 0.799 115.353 114.554 -0.001 0.000 2.770 25 T HA -0.149 4.201 4.350 0.000 0.000 0.263 25 T C 1.727 176.427 174.700 -0.001 0.000 1.039 25 T CA 1.136 63.235 62.100 -0.001 0.000 1.142 25 T CB -0.085 68.783 68.868 -0.000 0.000 0.868 25 T HN 0.356 nan 8.240 nan 0.000 0.435 26 E N 0.431 120.630 120.200 -0.001 0.000 2.085 26 E HA -0.166 4.184 4.350 0.000 0.000 0.194 26 E C 2.146 178.745 176.600 -0.002 0.000 0.994 26 E CA 0.915 57.314 56.400 -0.001 0.000 0.801 26 E CB -0.151 29.548 29.700 -0.001 0.000 0.743 26 E HN 0.253 nan 8.360 nan 0.000 0.453 27 L N 0.718 121.940 121.223 -0.003 0.000 2.017 27 L HA -0.138 4.202 4.340 0.000 0.000 0.208 27 L C 2.278 179.146 176.870 -0.002 0.000 1.073 27 L CA 1.415 56.254 54.840 -0.003 0.000 0.745 27 L CB -0.722 41.335 42.059 -0.004 0.000 0.894 27 L HN 0.242 nan 8.230 nan 0.000 0.432 28 L N 0.160 121.382 121.223 -0.002 0.000 2.042 28 L HA -0.220 4.120 4.340 0.000 0.000 0.210 28 L C 2.262 179.131 176.870 -0.001 0.000 1.076 28 L CA 1.765 56.604 54.840 -0.002 0.000 0.749 28 L CB -0.916 41.142 42.059 -0.001 0.000 0.893 28 L HN 0.413 nan 8.230 nan 0.000 0.432 29 N N -0.404 118.296 118.700 -0.001 0.000 2.309 29 N HA -0.098 4.642 4.740 0.000 0.000 0.182 29 N C 1.756 177.265 175.510 -0.001 0.000 1.018 29 N CA 1.248 54.297 53.050 -0.001 0.000 0.876 29 N CB -0.225 38.262 38.487 -0.001 0.000 0.972 29 N HN 0.500 nan 8.380 nan 0.000 0.434 30 A N 1.613 124.432 122.820 -0.002 0.000 1.872 30 A HA -0.043 4.277 4.320 0.000 0.000 0.214 30 A C 2.234 179.817 177.584 -0.002 0.000 1.187 30 A CA 0.884 52.920 52.037 -0.002 0.000 0.614 30 A CB -0.369 18.629 19.000 -0.003 0.000 0.826 30 A HN 0.169 nan 8.150 nan 0.000 0.442 31 R N -0.441 120.058 120.500 -0.002 0.000 2.152 31 R HA -0.039 4.301 4.340 0.000 0.000 0.232 31 R C 2.275 178.574 176.300 -0.002 0.000 1.117 31 R CA 0.991 57.090 56.100 -0.002 0.000 0.981 31 R CB -0.335 29.964 30.300 -0.002 0.000 0.870 31 R HN 0.531 nan 8.270 nan 0.000 0.451 32 A N 0.345 123.164 122.820 -0.001 0.000 1.898 32 A HA -0.049 4.271 4.320 0.000 0.000 0.214 32 A C 2.239 179.822 177.584 -0.001 0.000 1.183 32 A CA 0.881 52.918 52.037 -0.001 0.000 0.622 32 A CB -0.225 18.775 19.000 -0.001 0.000 0.824 32 A HN 0.095 nan 8.150 nan 0.000 0.444 33 V N 0.138 120.051 119.914 -0.001 0.000 2.427 33 V HA -0.287 3.833 4.120 0.000 0.000 0.248 33 V C 2.681 178.775 176.094 -0.001 0.000 1.051 33 V CA 2.236 64.535 62.300 -0.001 0.000 1.048 33 V CB -0.761 31.062 31.823 -0.001 0.000 0.666 33 V HN 0.771 nan 8.190 nan 0.000 0.456 34 Q N 0.067 119.866 119.800 -0.001 0.000 2.079 34 Q HA -0.164 4.176 4.340 0.000 0.000 0.200 34 Q C 2.252 178.252 176.000 -0.001 0.000 0.974 34 Q CA 1.783 57.586 55.803 -0.001 0.000 0.840 34 Q CB -0.278 28.459 28.738 -0.002 0.000 0.898 34 Q HN 0.610 nan 8.270 nan 0.000 0.430 35 A N 0.590 123.409 122.820 -0.001 0.000 1.972 35 A HA -0.035 4.285 4.320 0.000 0.000 0.219 35 A C 2.070 179.654 177.584 -0.001 0.000 1.169 35 A CA 1.441 53.477 52.037 -0.001 0.000 0.635 35 A CB -0.676 18.323 19.000 -0.001 0.000 0.810 35 A HN 0.503 nan 8.150 nan 0.000 0.446 36 A N -1.410 121.409 122.820 -0.001 0.000 2.259 36 A HA 0.410 4.730 4.320 0.000 0.000 0.208 36 A C 1.728 179.312 177.584 -0.001 0.000 1.201 36 A CA 1.074 53.111 52.037 -0.001 0.000 0.824 36 A CB -1.229 17.771 19.000 -0.001 0.000 0.838 36 A HN 1.853 nan 8.150 nan 0.000 0.485 37 G N -1.204 107.595 108.800 -0.001 0.000 2.168 37 G HA2 -0.106 3.854 3.960 0.000 0.000 0.257 37 G HA3 -0.106 3.854 3.960 0.000 0.000 0.257 37 G C 0.700 175.600 174.900 -0.001 0.000 0.997 37 G CA 0.353 45.453 45.100 -0.001 0.000 0.708 37 G HN 1.459 nan 8.290 nan 0.000 0.520 38 G N -0.774 108.026 108.800 -0.001 0.000 2.340 38 G HA2 0.596 4.556 3.960 0.000 0.000 0.245 38 G HA3 0.596 4.556 3.960 0.000 0.000 0.245 38 G C 1.026 175.925 174.900 -0.001 0.000 1.294 38 G CA 0.518 45.618 45.100 -0.001 0.000 0.896 38 G HN 1.341 nan 8.290 nan 0.000 0.522 39 A N 4.108 126.927 122.820 -0.001 0.000 2.095 39 A HA 0.244 4.564 4.320 0.000 0.000 0.212 39 A C 0.107 177.690 177.584 -0.001 0.000 1.162 39 A CA 0.314 52.351 52.037 -0.001 0.000 0.753 39 A CB -0.238 18.762 19.000 -0.001 0.000 0.840 39 A HN 0.566 nan 8.150 nan 0.000 0.468 40 P HA 0.009 nan 4.420 nan 0.000 0.285 40 P C -0.164 177.136 177.300 -0.001 0.000 1.521 40 P CA 0.214 63.313 63.100 -0.001 0.000 0.792 40 P CB -0.478 31.221 31.700 -0.000 0.000 1.613 41 E N 1.004 121.204 120.200 -0.001 0.000 2.605 41 E HA 0.215 4.565 4.350 0.000 0.000 0.255 41 E C 0.349 176.948 176.600 -0.002 0.000 1.369 41 E CA -0.275 56.125 56.400 -0.002 0.000 1.017 41 E CB 0.258 29.957 29.700 -0.002 0.000 1.086 41 E HN 0.099 nan 8.360 nan 0.000 0.605 42 N N 0.362 119.061 118.700 -0.002 0.000 2.884 42 N HA 0.098 4.838 4.740 0.000 0.000 0.211 42 N C -2.453 173.055 175.510 -0.004 0.000 1.442 42 N CA -0.538 52.511 53.050 -0.003 0.000 0.757 42 N CB 1.172 39.658 38.487 -0.002 0.000 1.461 42 N HN 0.148 nan 8.380 nan 0.000 0.557 43 P HA -0.203 nan 4.420 nan 0.000 0.220 43 P C 1.445 178.741 177.300 -0.006 0.000 1.149 43 P CA 1.480 64.578 63.100 -0.005 0.000 0.829 43 P CB 0.304 32.001 31.700 -0.004 0.000 0.772 44 G N -0.783 108.013 108.800 -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 1.645 176.538 174.900 -0.011 0.000 1.176 44 G CA 0.337 45.432 45.100 -0.009 0.000 0.786 44 G HN 0.223 nan 8.290 nan 0.000 0.533 45 R N -0.283 120.211 120.500 -0.009 0.000 2.066 45 R HA 0.086 4.426 4.340 0.000 0.000 0.232 45 R C 2.524 178.818 176.300 -0.010 0.000 1.131 45 R CA 1.018 57.112 56.100 -0.010 0.000 0.955 45 R CB -0.545 29.750 30.300 -0.007 0.000 0.851 45 R HN 0.408 nan 8.270 nan 0.000 0.432 46 I N 1.457 122.022 120.570 -0.008 0.000 2.315 46 I HA -0.351 3.819 4.170 0.000 0.000 0.251 46 I C 2.406 178.518 176.117 -0.009 0.000 1.125 46 I CA 1.530 62.825 61.300 -0.007 0.000 1.392 46 I CB -0.013 37.984 38.000 -0.006 0.000 1.065 46 I HN 0.123 nan 8.210 nan 0.000 0.424 47 K N 0.197 120.591 120.400 -0.010 0.000 2.098 47 K HA -0.137 4.183 4.320 0.000 0.000 0.203 47 K C 1.946 178.537 176.600 -0.015 0.000 1.051 47 K CA 0.857 57.137 56.287 -0.012 0.000 0.957 47 K CB 0.040 32.533 32.500 -0.011 0.000 0.738 47 K HN 0.211 nan 8.250 nan 0.000 0.447 48 E N 1.267 121.456 120.200 -0.018 0.000 2.110 48 E HA -0.165 4.185 4.350 0.000 0.000 0.193 48 E C 2.107 178.694 176.600 -0.022 0.000 0.988 48 E CA 0.854 57.240 56.400 -0.025 0.000 0.804 48 E CB -0.199 29.484 29.700 -0.028 0.000 0.745 48 E HN 0.352 nan 8.360 nan 0.000 0.458 49 L N 0.478 121.691 121.223 -0.016 0.000 2.042 49 L HA -0.217 4.123 4.340 0.000 0.000 0.210 49 L C 2.680 179.542 176.870 -0.012 0.000 1.076 49 L CA 1.397 56.230 54.840 -0.013 0.000 0.749 49 L CB -0.382 41.671 42.059 -0.009 0.000 0.893 49 L HN 0.071 nan 8.230 nan 0.000 0.432 50 R N 0.037 120.530 120.500 -0.012 0.000 2.073 50 R HA -0.169 4.171 4.340 0.000 0.000 0.234 50 R C 2.362 178.654 176.300 -0.012 0.000 1.134 50 R CA 1.383 57.476 56.100 -0.010 0.000 0.952 50 R CB -0.289 30.006 30.300 -0.009 0.000 0.850 50 R HN 0.354 nan 8.270 nan 0.000 0.433 51 K N 0.401 120.791 120.400 -0.016 0.000 2.026 51 K HA -0.090 4.230 4.320 0.000 0.000 0.208 51 K C 2.251 178.839 176.600 -0.020 0.000 1.048 51 K CA 1.317 57.593 56.287 -0.019 0.000 0.929 51 K CB -0.207 32.277 32.500 -0.026 0.000 0.713 51 K HN 0.147 nan 8.250 nan 0.000 0.439 52 A N 1.738 124.544 122.820 -0.023 0.000 1.892 52 A HA -0.198 4.122 4.320 0.000 0.000 0.218 52 A C 2.132 179.709 177.584 -0.013 0.000 1.188 52 A CA 1.522 53.546 52.037 -0.021 0.000 0.631 52 A CB -0.717 18.270 19.000 -0.021 0.000 0.822 52 A HN 0.209 nan 8.150 nan 0.000 0.447 53 I N -0.396 120.168 120.570 -0.010 0.000 2.286 53 I HA -0.293 3.877 4.170 0.000 0.000 0.248 53 I C 2.925 179.039 176.117 -0.006 0.000 1.115 53 I CA 1.057 62.353 61.300 -0.007 0.000 1.392 53 I CB -0.329 37.667 38.000 -0.006 0.000 1.065 53 I HN 0.383 nan 8.210 nan 0.000 0.418 54 A N 0.733 123.549 122.820 -0.008 0.000 1.930 54 A HA -0.161 4.159 4.320 0.000 0.000 0.217 54 A C 2.402 179.982 177.584 -0.006 0.000 1.175 54 A CA 1.189 53.222 52.037 -0.006 0.000 0.627 54 A CB -0.435 18.560 19.000 -0.008 0.000 0.815 54 A HN 0.306 nan 8.150 nan 0.000 0.443 55 R N -0.472 120.023 120.500 -0.008 0.000 2.062 55 R HA -0.032 4.308 4.340 0.000 0.000 0.231 55 R C 2.043 178.342 176.300 -0.002 0.000 1.136 55 R CA 1.603 57.700 56.100 -0.006 0.000 0.948 55 R CB -0.563 29.732 30.300 -0.010 0.000 0.845 55 R HN 0.551 nan 8.270 nan 0.000 0.430 56 I N 1.216 121.785 120.570 -0.001 0.000 2.163 56 I HA -0.311 3.859 4.170 0.000 0.000 0.243 56 I C 2.296 178.414 176.117 0.001 0.000 1.085 56 I CA 1.539 62.839 61.300 0.001 0.000 1.347 56 I CB -0.288 37.712 38.000 0.001 0.000 1.044 56 I HN 0.159 nan 8.210 nan 0.000 0.408 57 K N 0.122 120.522 120.400 -0.000 0.000 2.097 57 K HA -0.133 4.187 4.320 0.000 0.000 0.206 57 K C 2.101 178.701 176.600 0.000 0.000 1.049 57 K CA 1.797 58.084 56.287 -0.000 0.000 0.933 57 K CB -0.249 32.250 32.500 -0.001 0.000 0.717 57 K HN 0.327 nan 8.250 nan 0.000 0.442 58 T N 1.627 116.181 114.554 -0.000 0.000 2.821 58 T HA -0.051 4.299 4.350 0.000 0.000 0.267 58 T C 1.779 176.480 174.700 0.002 0.000 1.046 58 T CA 0.787 62.887 62.100 0.000 0.000 1.139 58 T CB 0.002 68.870 68.868 -0.000 0.000 0.871 58 T HN 0.056 nan 8.240 nan 0.000 0.454 59 I N 1.696 122.268 120.570 0.003 0.000 2.252 59 I HA -0.099 4.071 4.170 0.000 0.000 0.245 59 I C 2.493 178.612 176.117 0.004 0.000 1.102 59 I CA 1.268 62.571 61.300 0.004 0.000 1.385 59 I CB -1.318 36.686 38.000 0.006 0.000 1.064 59 I HN 0.377 nan 8.210 nan 0.000 0.414 60 Q N 0.594 120.396 119.800 0.003 0.000 2.135 60 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 60 Q C 2.312 178.313 176.000 0.002 0.000 0.981 60 Q CA 1.685 57.489 55.803 0.003 0.000 0.856 60 Q CB -0.430 28.310 28.738 0.002 0.000 0.902 60 Q HN 0.616 nan 8.270 nan 0.000 0.425 61 G N 0.802 109.603 108.800 0.002 0.000 2.403 61 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 61 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 61 G C 1.110 176.011 174.900 0.002 0.000 1.154 61 G CA 0.425 45.526 45.100 0.002 0.000 0.784 61 G HN 0.283 nan 8.290 nan 0.000 0.538 62 E N 0.413 120.614 120.200 0.002 0.000 2.031 62 E HA -0.102 4.248 4.350 0.000 0.000 0.193 62 E C 2.273 178.875 176.600 0.003 0.000 0.994 62 E CA 0.988 57.389 56.400 0.003 0.000 0.800 62 E CB 0.002 29.704 29.700 0.003 0.000 0.752 62 E HN 0.304 nan 8.360 nan 0.000 0.447 63 E N -0.646 119.556 120.200 0.003 0.000 2.478 63 E HA -0.035 4.315 4.350 0.000 0.000 0.198 63 E C 1.224 177.826 176.600 0.002 0.000 1.046 63 E CA 0.775 57.177 56.400 0.003 0.000 0.870 63 E CB 0.461 30.163 29.700 0.004 0.000 0.818 63 E HN 0.441 nan 8.360 nan 0.000 0.527 64 G N 1.348 110.150 108.800 0.002 0.000 2.157 64 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 64 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 64 G C -0.158 174.743 174.900 0.002 0.000 0.982 64 G CA 0.279 45.380 45.100 0.002 0.000 0.650 64 G HN 0.389 nan 8.290 nan 0.000 0.527 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