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 1vqm_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 0.000 174.513 174.700 -0.312 0.000 1.109 1 T CA 0.000 61.960 62.100 -0.233 0.000 1.349 1 T CB 0.000 68.809 68.868 -0.099 0.000 0.612 2 V N 1.950 121.800 119.914 -0.107 0.000 2.428 2 V HA -0.006 4.114 4.120 0.000 0.000 0.255 2 V C 1.462 177.569 176.094 0.023 0.000 1.080 2 V CA 2.108 64.408 62.300 -0.001 0.000 1.083 2 V CB -0.844 30.985 31.823 0.011 0.000 0.665 2 V HN 0.568 nan 8.190 nan 0.000 0.461 3 L N 0.122 121.299 121.223 -0.077 0.000 2.265 3 L HA 0.544 4.884 4.340 0.000 0.000 0.289 3 L C -0.382 176.419 176.870 -0.115 0.000 1.033 3 L CA -0.284 54.550 54.840 -0.010 0.000 0.814 3 L CB 0.788 42.841 42.059 -0.011 0.000 1.203 3 L HN 0.253 nan 8.230 nan 0.000 0.423 4 H N 2.384 121.454 119.070 -0.000 0.000 2.544 4 H HA 0.393 4.949 4.556 -0.000 0.000 0.342 4 H C 1.101 176.429 175.328 -0.000 0.000 1.185 4 H CA -0.636 55.412 56.048 -0.000 0.000 1.264 4 H CB 1.344 31.106 29.762 -0.000 0.000 1.607 4 H HN 0.369 nan 8.280 nan 0.000 0.550 5 V N 0.607 120.594 119.914 0.121 0.000 2.490 5 V HA -0.251 3.869 4.120 0.000 0.000 0.250 5 V C 2.137 178.266 176.094 0.059 0.000 1.061 5 V CA 1.741 64.080 62.300 0.064 0.000 1.064 5 V CB -0.484 31.366 31.823 0.045 0.000 0.670 5 V HN 0.709 nan 8.190 nan 0.000 0.461 6 Q N 0.046 119.887 119.800 0.069 0.000 1.975 6 Q HA -0.261 4.079 4.340 0.000 0.000 0.205 6 Q C 2.369 178.389 176.000 0.033 0.000 0.990 6 Q CA 2.213 58.038 55.803 0.036 0.000 0.845 6 Q CB -0.257 28.490 28.738 0.015 0.000 0.913 6 Q HN 0.737 nan 8.270 nan 0.000 0.420 7 E N 0.438 120.664 120.200 0.044 0.000 2.136 7 E HA -0.246 4.104 4.350 0.000 0.000 0.202 7 E C 1.979 178.598 176.600 0.032 0.000 1.019 7 E CA 1.423 57.845 56.400 0.037 0.000 0.819 7 E CB -0.388 29.348 29.700 0.060 0.000 0.739 7 E HN 0.417 nan 8.360 nan 0.000 0.458 8 I N 0.674 121.267 120.570 0.038 0.000 2.226 8 I HA -0.239 3.931 4.170 0.000 0.000 0.245 8 I C 2.527 178.655 176.117 0.018 0.000 1.100 8 I CA 1.127 62.443 61.300 0.025 0.000 1.374 8 I CB -0.280 37.734 38.000 0.024 0.000 1.057 8 I HN 0.040 nan 8.210 nan 0.000 0.413 9 R N 0.502 121.014 120.500 0.019 0.000 2.189 9 R HA -0.104 4.236 4.340 0.000 0.000 0.218 9 R C 1.278 177.585 176.300 0.010 0.000 1.074 9 R CA 0.905 57.012 56.100 0.013 0.000 0.991 9 R CB -0.209 30.099 30.300 0.013 0.000 0.883 9 R HN 0.369 nan 8.270 nan 0.000 0.457 10 D N 0.279 120.685 120.400 0.011 0.000 2.347 10 D HA 0.015 4.655 4.640 0.000 0.000 0.213 10 D C 0.653 176.957 176.300 0.007 0.000 0.985 10 D CA 0.706 54.711 54.000 0.008 0.000 0.879 10 D CB 0.206 41.010 40.800 0.006 0.000 0.919 10 D HN 0.168 nan 8.370 nan 0.000 0.526 11 M N -0.104 119.501 119.600 0.009 0.000 2.255 11 M HA 0.101 4.581 4.480 0.000 0.000 0.336 11 M C 0.912 177.216 176.300 0.006 0.000 1.135 11 M CA 0.047 55.352 55.300 0.008 0.000 1.145 11 M CB 1.367 33.972 32.600 0.009 0.000 1.473 11 M HN -0.272 nan 8.290 nan 0.000 0.462 12 T N 0.624 115.181 114.554 0.005 0.000 2.816 12 T HA 0.233 4.583 4.350 0.000 0.000 0.282 12 T C -1.869 172.833 174.700 0.004 0.000 0.993 12 T CA -1.843 60.259 62.100 0.004 0.000 0.994 12 T CB 0.822 69.692 68.868 0.003 0.000 1.025 12 T HN 0.371 nan 8.240 nan 0.000 0.529 13 P HA -0.021 nan 4.420 nan 0.000 0.215 13 P C 1.148 178.450 177.300 0.003 0.000 1.153 13 P CA 1.369 64.471 63.100 0.003 0.000 0.853 13 P CB -0.087 31.615 31.700 0.003 0.000 0.788 14 A N -0.330 122.491 122.820 0.003 0.000 2.019 14 A HA -0.229 4.090 4.320 0.000 0.000 0.219 14 A C 2.071 179.657 177.584 0.003 0.000 1.164 14 A CA 1.631 53.669 52.037 0.003 0.000 0.644 14 A CB -1.056 17.945 19.000 0.002 0.000 0.805 14 A HN 0.213 nan 8.150 nan 0.000 0.449 15 E N -0.505 119.697 120.200 0.004 0.000 2.072 15 E HA -0.120 4.230 4.350 0.000 0.000 0.190 15 E C 2.325 178.928 176.600 0.005 0.000 0.982 15 E CA 0.780 57.183 56.400 0.005 0.000 0.803 15 E CB -0.146 29.558 29.700 0.005 0.000 0.755 15 E HN 0.529 nan 8.360 nan 0.000 0.453 16 R N 1.037 121.540 120.500 0.005 0.000 2.081 16 R HA -0.139 4.201 4.340 0.000 0.000 0.235 16 R C 2.197 178.499 176.300 0.004 0.000 1.131 16 R CA 1.209 57.312 56.100 0.005 0.000 0.960 16 R CB -0.264 30.039 30.300 0.005 0.000 0.856 16 R HN 0.266 nan 8.270 nan 0.000 0.436 17 E N 0.691 120.893 120.200 0.003 0.000 2.051 17 E HA -0.163 4.187 4.350 0.000 0.000 0.192 17 E C 2.108 178.709 176.600 0.002 0.000 0.991 17 E CA 1.185 57.587 56.400 0.002 0.000 0.799 17 E CB -0.112 29.590 29.700 0.002 0.000 0.748 17 E HN 0.349 nan 8.360 nan 0.000 0.449 18 A N 1.372 124.194 122.820 0.003 0.000 1.933 18 A HA -0.228 4.092 4.320 0.000 0.000 0.218 18 A C 2.042 179.628 177.584 0.003 0.000 1.175 18 A CA 1.708 53.747 52.037 0.003 0.000 0.628 18 A CB -0.364 18.638 19.000 0.003 0.000 0.814 18 A HN 0.130 nan 8.150 nan 0.000 0.444 19 E N -0.306 119.897 120.200 0.004 0.000 2.150 19 E HA -0.137 4.213 4.350 0.000 0.000 0.193 19 E C 1.717 178.318 176.600 0.003 0.000 0.985 19 E CA 1.047 57.450 56.400 0.004 0.000 0.814 19 E CB -0.377 29.327 29.700 0.006 0.000 0.752 19 E HN 0.412 nan 8.360 nan 0.000 0.466 20 L N 0.841 122.066 121.223 0.002 0.000 2.005 20 L HA -0.124 4.216 4.340 0.000 0.000 0.207 20 L C 1.637 178.507 176.870 0.001 0.000 1.072 20 L CA 2.113 56.954 54.840 0.001 0.000 0.744 20 L CB -0.662 41.397 42.059 0.001 0.000 0.895 20 L HN 0.093 nan 8.230 nan 0.000 0.433 21 D N -0.321 120.080 120.400 0.001 0.000 2.149 21 D HA -0.197 4.443 4.640 0.000 0.000 0.198 21 D C 1.690 177.991 176.300 0.001 0.000 0.990 21 D CA 1.466 55.467 54.000 0.001 0.000 0.839 21 D CB -0.083 40.717 40.800 0.001 0.000 0.948 21 D HN 0.469 nan 8.370 nan 0.000 0.460 22 D N 0.417 120.818 120.400 0.001 0.000 2.097 22 D HA -0.061 4.579 4.640 0.000 0.000 0.197 22 D C 2.453 178.753 176.300 0.000 0.000 0.984 22 D CA 0.326 54.326 54.000 0.001 0.000 0.826 22 D CB -0.157 40.644 40.800 0.002 0.000 0.973 22 D HN 0.236 nan 8.370 nan 0.000 0.460 23 L N 0.759 121.982 121.223 0.000 0.000 2.056 23 L HA -0.142 4.198 4.340 0.000 0.000 0.207 23 L C 2.463 179.332 176.870 -0.002 0.000 1.078 23 L CA 1.048 55.887 54.840 -0.001 0.000 0.749 23 L CB -0.206 41.852 42.059 -0.002 0.000 0.901 23 L HN -0.045 nan 8.230 nan 0.000 0.433 24 K N -0.597 119.802 120.400 -0.002 0.000 2.063 24 K HA -0.164 4.156 4.320 0.000 0.000 0.208 24 K C 2.063 178.662 176.600 -0.002 0.000 1.048 24 K CA 1.896 58.182 56.287 -0.002 0.000 0.928 24 K CB -0.291 32.208 32.500 -0.001 0.000 0.713 24 K HN 0.291 nan 8.250 nan 0.000 0.442 25 T N 0.939 115.492 114.554 -0.001 0.000 2.708 25 T HA -0.185 4.165 4.350 0.000 0.000 0.266 25 T C 1.758 176.458 174.700 -0.001 0.000 1.037 25 T CA 1.406 63.506 62.100 -0.001 0.000 1.146 25 T CB -0.144 68.724 68.868 -0.000 0.000 0.865 25 T HN 0.375 nan 8.240 nan 0.000 0.435 26 E N 0.289 120.488 120.200 -0.001 0.000 2.085 26 E HA -0.160 4.190 4.350 0.000 0.000 0.194 26 E C 2.156 178.755 176.600 -0.002 0.000 0.994 26 E CA 0.914 57.314 56.400 -0.001 0.000 0.801 26 E CB -0.166 29.534 29.700 -0.002 0.000 0.743 26 E HN 0.264 nan 8.360 nan 0.000 0.453 27 L N 0.712 121.934 121.223 -0.003 0.000 2.017 27 L HA -0.137 4.203 4.340 0.000 0.000 0.208 27 L C 2.302 179.170 176.870 -0.003 0.000 1.073 27 L CA 1.396 56.234 54.840 -0.003 0.000 0.745 27 L CB -0.685 41.371 42.059 -0.004 0.000 0.894 27 L HN 0.261 nan 8.230 nan 0.000 0.432 28 L N 0.084 121.306 121.223 -0.002 0.000 2.079 28 L HA -0.223 4.117 4.340 0.000 0.000 0.210 28 L C 2.197 179.066 176.870 -0.001 0.000 1.081 28 L CA 1.789 56.628 54.840 -0.002 0.000 0.752 28 L CB -0.919 41.139 42.059 -0.001 0.000 0.896 28 L HN 0.415 nan 8.230 nan 0.000 0.433 29 N N -0.384 118.315 118.700 -0.001 0.000 2.331 29 N HA -0.050 4.690 4.740 0.000 0.000 0.180 29 N C 1.769 177.279 175.510 -0.001 0.000 1.019 29 N CA 1.200 54.249 53.050 -0.001 0.000 0.881 29 N CB -0.208 38.279 38.487 -0.001 0.000 0.972 29 N HN 0.499 nan 8.380 nan 0.000 0.435 30 A N 1.479 124.298 122.820 -0.002 0.000 1.929 30 A HA -0.027 4.293 4.320 0.000 0.000 0.216 30 A C 2.211 179.794 177.584 -0.002 0.000 1.176 30 A CA 0.836 52.871 52.037 -0.002 0.000 0.628 30 A CB -0.285 18.713 19.000 -0.003 0.000 0.816 30 A HN 0.163 nan 8.150 nan 0.000 0.444 31 R N -0.541 119.958 120.500 -0.002 0.000 2.189 31 R HA 0.038 4.378 4.340 0.000 0.000 0.218 31 R C 2.244 178.543 176.300 -0.002 0.000 1.074 31 R CA 0.850 56.949 56.100 -0.002 0.000 0.991 31 R CB -0.264 30.035 30.300 -0.002 0.000 0.883 31 R HN 0.525 nan 8.270 nan 0.000 0.457 32 A N 0.394 123.213 122.820 -0.001 0.000 1.898 32 A HA -0.044 4.276 4.320 0.000 0.000 0.214 32 A C 2.207 179.791 177.584 -0.001 0.000 1.183 32 A CA 0.821 52.858 52.037 -0.001 0.000 0.622 32 A CB -0.240 18.760 19.000 -0.001 0.000 0.824 32 A HN 0.085 nan 8.150 nan 0.000 0.444 33 V N 0.231 120.144 119.914 -0.001 0.000 2.427 33 V HA -0.290 3.830 4.120 0.000 0.000 0.248 33 V C 2.668 178.761 176.094 -0.001 0.000 1.051 33 V CA 2.227 64.526 62.300 -0.001 0.000 1.048 33 V CB -0.813 31.009 31.823 -0.001 0.000 0.666 33 V HN 0.755 nan 8.190 nan 0.000 0.456 34 Q N 0.087 119.886 119.800 -0.001 0.000 2.046 34 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 34 Q C 2.270 178.270 176.000 -0.001 0.000 0.975 34 Q CA 1.815 57.617 55.803 -0.002 0.000 0.836 34 Q CB -0.272 28.465 28.738 -0.002 0.000 0.896 34 Q HN 0.613 nan 8.270 nan 0.000 0.428 35 A N 0.552 123.372 122.820 -0.001 0.000 1.972 35 A HA 0.003 4.323 4.320 0.000 0.000 0.219 35 A C 1.958 179.541 177.584 -0.001 0.000 1.169 35 A CA 1.353 53.389 52.037 -0.001 0.000 0.635 35 A CB -0.585 18.415 19.000 -0.001 0.000 0.810 35 A HN 0.472 nan 8.150 nan 0.000 0.446 36 A N -0.912 121.907 122.820 -0.001 0.000 2.310 36 A HA 0.432 4.752 4.320 0.000 0.000 0.230 36 A C 1.589 179.172 177.584 -0.001 0.000 1.294 36 A CA 0.843 52.879 52.037 -0.001 0.000 0.898 36 A CB -1.509 17.490 19.000 -0.001 0.000 0.917 36 A HN 1.784 nan 8.150 nan 0.000 0.491 37 G N -0.734 108.065 108.800 -0.001 0.000 2.296 37 G HA2 -0.133 3.827 3.960 0.000 0.000 0.282 37 G HA3 -0.133 3.827 3.960 0.000 0.000 0.282 37 G C 0.704 175.604 174.900 -0.001 0.000 1.014 37 G CA 0.392 45.492 45.100 -0.001 0.000 0.812 37 G HN 1.451 nan 8.290 nan 0.000 0.508 38 G N -1.074 107.725 108.800 -0.001 0.000 2.365 38 G HA2 0.598 4.558 3.960 0.000 0.000 0.249 38 G HA3 0.598 4.558 3.960 0.000 0.000 0.249 38 G C 1.025 175.925 174.900 -0.001 0.000 1.288 38 G CA 0.480 45.579 45.100 -0.001 0.000 0.887 38 G HN 1.258 nan 8.290 nan 0.000 0.524 39 A N 4.373 127.192 122.820 -0.001 0.000 1.997 39 A HA 0.236 4.556 4.320 0.000 0.000 0.212 39 A C -0.017 177.567 177.584 -0.001 0.000 1.178 39 A CA 0.406 52.442 52.037 -0.001 0.000 0.698 39 A CB -0.402 18.598 19.000 -0.001 0.000 0.842 39 A HN 0.566 nan 8.150 nan 0.000 0.458 40 P HA 0.055 nan 4.420 nan 0.000 0.271 40 P C -0.328 176.971 177.300 -0.001 0.000 1.601 40 P CA 0.289 63.388 63.100 -0.001 0.000 0.856 40 P CB -0.511 31.189 31.700 -0.000 0.000 1.820 41 E N 1.044 121.243 120.200 -0.001 0.000 2.849 41 E HA 0.323 4.673 4.350 0.000 0.000 0.257 41 E C 0.334 176.933 176.600 -0.002 0.000 1.306 41 E CA -0.679 55.721 56.400 -0.002 0.000 1.058 41 E CB 0.455 30.154 29.700 -0.002 0.000 1.249 41 E HN 0.120 nan 8.360 nan 0.000 0.638 42 N N 0.413 119.112 118.700 -0.002 0.000 2.805 42 N HA 0.099 4.839 4.740 0.000 0.000 0.216 42 N C -2.463 173.044 175.510 -0.004 0.000 1.447 42 N CA -0.492 52.557 53.050 -0.003 0.000 0.785 42 N CB 1.149 39.635 38.487 -0.003 0.000 1.458 42 N HN 0.150 nan 8.380 nan 0.000 0.547 43 P HA -0.186 nan 4.420 nan 0.000 0.219 43 P C 1.459 178.755 177.300 -0.006 0.000 1.147 43 P CA 1.390 64.487 63.100 -0.004 0.000 0.821 43 P CB 0.284 31.982 31.700 -0.004 0.000 0.771 44 G N -0.846 107.950 108.800 -0.006 0.000 2.394 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 44 G C 1.674 176.567 174.900 -0.011 0.000 1.165 44 G CA 0.287 45.382 45.100 -0.009 0.000 0.784 44 G HN 0.220 nan 8.290 nan 0.000 0.535 45 R N -0.300 120.195 120.500 -0.009 0.000 2.066 45 R HA 0.090 4.430 4.340 0.000 0.000 0.232 45 R C 2.518 178.812 176.300 -0.010 0.000 1.131 45 R CA 1.026 57.120 56.100 -0.011 0.000 0.955 45 R CB -0.558 29.738 30.300 -0.008 0.000 0.851 45 R HN 0.400 nan 8.270 nan 0.000 0.432 46 I N 1.493 122.058 120.570 -0.008 0.000 2.300 46 I HA -0.377 3.793 4.170 0.000 0.000 0.252 46 I C 2.391 178.503 176.117 -0.009 0.000 1.119 46 I CA 1.584 62.879 61.300 -0.007 0.000 1.384 46 I CB -0.025 37.971 38.000 -0.006 0.000 1.062 46 I HN 0.139 nan 8.210 nan 0.000 0.426 47 K N 0.164 120.558 120.400 -0.010 0.000 2.098 47 K HA -0.143 4.177 4.320 0.000 0.000 0.203 47 K C 1.960 178.551 176.600 -0.016 0.000 1.051 47 K CA 0.893 57.173 56.287 -0.012 0.000 0.957 47 K CB 0.031 32.524 32.500 -0.012 0.000 0.738 47 K HN 0.232 nan 8.250 nan 0.000 0.447 48 E N 1.254 121.443 120.200 -0.019 0.000 2.072 48 E HA -0.160 4.190 4.350 0.000 0.000 0.191 48 E C 2.120 178.706 176.600 -0.023 0.000 0.985 48 E CA 0.842 57.227 56.400 -0.026 0.000 0.801 48 E CB -0.202 29.480 29.700 -0.030 0.000 0.750 48 E HN 0.345 nan 8.360 nan 0.000 0.452 49 L N 0.530 121.743 121.223 -0.017 0.000 2.013 49 L HA -0.226 4.114 4.340 0.000 0.000 0.212 49 L C 2.671 179.534 176.870 -0.013 0.000 1.073 49 L CA 1.453 56.285 54.840 -0.013 0.000 0.753 49 L CB -0.412 41.641 42.059 -0.009 0.000 0.890 49 L HN 0.077 nan 8.230 nan 0.000 0.432 50 R N 0.033 120.526 120.500 -0.012 0.000 2.073 50 R HA -0.165 4.175 4.340 0.000 0.000 0.234 50 R C 2.345 178.638 176.300 -0.013 0.000 1.134 50 R CA 1.310 57.404 56.100 -0.011 0.000 0.952 50 R CB -0.301 29.994 30.300 -0.009 0.000 0.850 50 R HN 0.371 nan 8.270 nan 0.000 0.433 51 K N 0.490 120.880 120.400 -0.017 0.000 2.026 51 K HA -0.080 4.240 4.320 0.000 0.000 0.208 51 K C 2.268 178.856 176.600 -0.021 0.000 1.048 51 K CA 1.292 57.567 56.287 -0.019 0.000 0.929 51 K CB -0.202 32.283 32.500 -0.026 0.000 0.713 51 K HN 0.144 nan 8.250 nan 0.000 0.439 52 A N 1.828 124.634 122.820 -0.023 0.000 1.892 52 A HA -0.198 4.122 4.320 0.000 0.000 0.218 52 A C 2.142 179.719 177.584 -0.013 0.000 1.188 52 A CA 1.521 53.545 52.037 -0.022 0.000 0.631 52 A CB -0.740 18.247 19.000 -0.021 0.000 0.822 52 A HN 0.204 nan 8.150 nan 0.000 0.447 53 I N -0.323 120.241 120.570 -0.010 0.000 2.208 53 I HA -0.319 3.851 4.170 0.000 0.000 0.245 53 I C 2.953 179.066 176.117 -0.006 0.000 1.097 53 I CA 1.140 62.437 61.300 -0.007 0.000 1.363 53 I CB -0.386 37.610 38.000 -0.006 0.000 1.051 53 I HN 0.388 nan 8.210 nan 0.000 0.413 54 A N 0.685 123.500 122.820 -0.007 0.000 1.933 54 A HA -0.197 4.123 4.320 0.000 0.000 0.218 54 A C 2.376 179.956 177.584 -0.005 0.000 1.175 54 A CA 1.430 53.464 52.037 -0.006 0.000 0.628 54 A CB -0.491 18.504 19.000 -0.008 0.000 0.814 54 A HN 0.295 nan 8.150 nan 0.000 0.444 55 R N -0.439 120.056 120.500 -0.007 0.000 2.070 55 R HA -0.036 4.304 4.340 0.000 0.000 0.232 55 R C 2.037 178.337 176.300 -0.001 0.000 1.138 55 R CA 1.768 57.865 56.100 -0.005 0.000 0.936 55 R CB -0.503 29.792 30.300 -0.009 0.000 0.839 55 R HN 0.569 nan 8.270 nan 0.000 0.429 56 I N 0.997 121.566 120.570 -0.001 0.000 2.151 56 I HA -0.342 3.828 4.170 0.000 0.000 0.243 56 I C 2.145 178.263 176.117 0.001 0.000 1.080 56 I CA 1.536 62.837 61.300 0.002 0.000 1.339 56 I CB -0.290 37.711 38.000 0.001 0.000 1.039 56 I HN 0.173 nan 8.210 nan 0.000 0.409 57 K N 0.070 120.470 120.400 -0.000 0.000 2.147 57 K HA -0.127 4.193 4.320 0.000 0.000 0.205 57 K C 2.090 178.690 176.600 0.000 0.000 1.049 57 K CA 1.749 58.036 56.287 -0.000 0.000 0.936 57 K CB -0.212 32.287 32.500 -0.001 0.000 0.722 57 K HN 0.344 nan 8.250 nan 0.000 0.446 58 T N 1.587 116.141 114.554 0.000 0.000 2.812 58 T HA -0.043 4.307 4.350 0.000 0.000 0.264 58 T C 1.793 176.494 174.700 0.002 0.000 1.042 58 T CA 0.778 62.878 62.100 0.001 0.000 1.140 58 T CB 0.001 68.869 68.868 0.000 0.000 0.870 58 T HN 0.045 nan 8.240 nan 0.000 0.445 59 I N 1.797 122.369 120.570 0.003 0.000 2.252 59 I HA -0.121 4.049 4.170 0.000 0.000 0.245 59 I C 2.513 178.633 176.117 0.004 0.000 1.102 59 I CA 1.339 62.642 61.300 0.005 0.000 1.385 59 I CB -1.374 36.630 38.000 0.007 0.000 1.064 59 I HN 0.374 nan 8.210 nan 0.000 0.414 60 Q N 0.523 120.325 119.800 0.003 0.000 2.181 60 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 60 Q C 2.285 178.287 176.000 0.002 0.000 0.980 60 Q CA 1.665 57.469 55.803 0.003 0.000 0.862 60 Q CB -0.390 28.349 28.738 0.002 0.000 0.905 60 Q HN 0.637 nan 8.270 nan 0.000 0.429 61 G N 0.578 109.379 108.800 0.002 0.000 2.408 61 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 61 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 61 G C 1.084 175.985 174.900 0.002 0.000 1.156 61 G CA 0.240 45.341 45.100 0.002 0.000 0.793 61 G HN 0.269 nan 8.290 nan 0.000 0.535 62 E N 0.436 120.638 120.200 0.002 0.000 2.047 62 E HA -0.102 4.248 4.350 0.000 0.000 0.191 62 E C 2.357 178.959 176.600 0.003 0.000 0.987 62 E CA 1.006 57.407 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 0.311 nan 8.360 nan 0.000 0.449 63 E N -0.808 119.394 120.200 0.003 0.000 2.285 63 E HA -0.034 4.316 4.350 0.000 0.000 0.194 63 E C 1.344 177.946 176.600 0.002 0.000 0.997 63 E CA 0.880 57.282 56.400 0.003 0.000 0.845 63 E CB 0.480 30.182 29.700 0.004 0.000 0.782 63 E HN 0.406 nan 8.360 nan 0.000 0.491 64 G N 1.134 109.936 108.800 0.002 0.000 2.154 64 G HA2 -0.181 3.779 3.960 0.000 0.000 0.186 64 G HA3 -0.181 3.779 3.960 0.000 0.000 0.186 64 G C -0.257 174.644 174.900 0.002 0.000 1.000 64 G CA 0.035 45.136 45.100 0.002 0.000 0.664 64 G HN 0.334 nan 8.290 nan 0.000 0.513 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