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 1vq8_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 0.000 174.543 174.700 -0.262 0.000 1.109 1 T CA 0.000 61.970 62.100 -0.216 0.000 1.349 1 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 2 V N 1.857 121.728 119.914 -0.071 0.000 2.311 2 V HA -0.054 4.066 4.120 0.000 0.000 0.259 2 V C 1.536 177.674 176.094 0.074 0.000 1.086 2 V CA 2.262 64.581 62.300 0.032 0.000 1.078 2 V CB -0.902 30.935 31.823 0.024 0.000 0.668 2 V HN 0.591 nan 8.190 nan 0.000 0.452 3 L N 0.073 121.280 121.223 -0.027 0.000 2.272 3 L HA 0.535 4.875 4.340 0.000 0.000 0.289 3 L C -0.381 176.447 176.870 -0.070 0.000 1.032 3 L CA -0.215 54.643 54.840 0.030 0.000 0.810 3 L CB 0.760 42.823 42.059 0.006 0.000 1.205 3 L HN 0.266 nan 8.230 nan 0.000 0.422 4 H N 2.433 121.503 119.070 -0.000 0.000 2.567 4 H HA 0.389 4.945 4.556 -0.000 0.000 0.345 4 H C 1.081 176.409 175.328 -0.000 0.000 1.169 4 H CA -0.645 55.403 56.048 -0.000 0.000 1.227 4 H CB 1.464 31.226 29.762 -0.000 0.000 1.607 4 H HN 0.382 nan 8.280 nan 0.000 0.534 5 V N 0.686 120.669 119.914 0.115 0.000 2.407 5 V HA -0.271 3.849 4.120 0.000 0.000 0.248 5 V C 2.434 178.564 176.094 0.060 0.000 1.055 5 V CA 2.124 64.461 62.300 0.063 0.000 1.049 5 V CB -0.431 31.417 31.823 0.043 0.000 0.662 5 V HN 0.770 nan 8.190 nan 0.000 0.455 6 Q N 0.185 120.029 119.800 0.073 0.000 2.002 6 Q HA -0.276 4.064 4.340 0.000 0.000 0.204 6 Q C 2.278 178.299 176.000 0.034 0.000 0.988 6 Q CA 2.352 58.178 55.803 0.039 0.000 0.843 6 Q CB -0.146 28.604 28.738 0.021 0.000 0.908 6 Q HN 0.751 nan 8.270 nan 0.000 0.420 7 E N 0.409 120.637 120.200 0.048 0.000 2.070 7 E HA -0.233 4.117 4.350 0.000 0.000 0.197 7 E C 2.118 178.738 176.600 0.033 0.000 1.004 7 E CA 1.647 58.070 56.400 0.037 0.000 0.805 7 E CB -0.321 29.416 29.700 0.060 0.000 0.744 7 E HN 0.468 nan 8.360 nan 0.000 0.451 8 I N 0.813 121.407 120.570 0.039 0.000 2.208 8 I HA -0.301 3.869 4.170 0.000 0.000 0.245 8 I C 2.553 178.681 176.117 0.019 0.000 1.097 8 I CA 1.285 62.601 61.300 0.026 0.000 1.363 8 I CB -0.340 37.675 38.000 0.024 0.000 1.051 8 I HN 0.072 nan 8.210 nan 0.000 0.413 9 R N 0.489 121.001 120.500 0.019 0.000 2.148 9 R HA -0.134 4.206 4.340 0.000 0.000 0.227 9 R C 1.464 177.770 176.300 0.010 0.000 1.103 9 R CA 1.123 57.231 56.100 0.013 0.000 0.983 9 R CB -0.308 30.000 30.300 0.013 0.000 0.874 9 R HN 0.375 nan 8.270 nan 0.000 0.451 10 D N 0.453 120.859 120.400 0.011 0.000 2.371 10 D HA -0.023 4.617 4.640 0.000 0.000 0.221 10 D C 0.622 176.926 176.300 0.007 0.000 0.986 10 D CA 0.871 54.875 54.000 0.007 0.000 0.899 10 D CB 0.117 40.920 40.800 0.005 0.000 0.902 10 D HN 0.213 nan 8.370 nan 0.000 0.530 11 M N -0.413 119.192 119.600 0.009 0.000 2.291 11 M HA 0.148 4.628 4.480 0.000 0.000 0.324 11 M C 0.871 177.175 176.300 0.006 0.000 1.148 11 M CA -0.144 55.160 55.300 0.008 0.000 1.104 11 M CB 1.286 33.891 32.600 0.009 0.000 1.483 11 M HN -0.314 nan 8.290 nan 0.000 0.467 12 T N 0.333 114.890 114.554 0.005 0.000 2.849 12 T HA 0.230 4.580 4.350 0.000 0.000 0.284 12 T C -1.845 172.857 174.700 0.004 0.000 1.004 12 T CA -1.835 60.267 62.100 0.004 0.000 1.021 12 T CB 0.823 69.692 68.868 0.003 0.000 1.013 12 T HN 0.383 nan 8.240 nan 0.000 0.527 13 P HA -0.053 nan 4.420 nan 0.000 0.216 13 P C 1.072 178.374 177.300 0.003 0.000 1.150 13 P CA 1.296 64.398 63.100 0.003 0.000 0.843 13 P CB -0.032 31.670 31.700 0.003 0.000 0.787 14 A N -0.325 122.497 122.820 0.003 0.000 1.969 14 A HA -0.201 4.119 4.320 0.000 0.000 0.218 14 A C 2.034 179.620 177.584 0.003 0.000 1.169 14 A CA 1.476 53.514 52.037 0.003 0.000 0.635 14 A CB -0.938 18.064 19.000 0.002 0.000 0.810 14 A HN 0.222 nan 8.150 nan 0.000 0.445 15 E N -0.397 119.805 120.200 0.004 0.000 2.112 15 E HA -0.098 4.252 4.350 0.000 0.000 0.190 15 E C 2.231 178.834 176.600 0.005 0.000 0.979 15 E CA 0.620 57.023 56.400 0.005 0.000 0.814 15 E CB -0.148 29.555 29.700 0.005 0.000 0.762 15 E HN 0.519 nan 8.360 nan 0.000 0.460 16 R N 1.149 121.653 120.500 0.005 0.000 2.081 16 R HA -0.112 4.228 4.340 0.000 0.000 0.235 16 R C 2.110 178.412 176.300 0.004 0.000 1.131 16 R CA 1.121 57.225 56.100 0.006 0.000 0.960 16 R CB -0.201 30.103 30.300 0.005 0.000 0.856 16 R HN 0.276 nan 8.270 nan 0.000 0.436 17 E N 0.761 120.963 120.200 0.003 0.000 2.072 17 E HA -0.124 4.226 4.350 0.000 0.000 0.191 17 E C 2.082 178.684 176.600 0.003 0.000 0.985 17 E CA 1.042 57.444 56.400 0.003 0.000 0.801 17 E CB -0.075 29.627 29.700 0.002 0.000 0.750 17 E HN 0.329 nan 8.360 nan 0.000 0.452 18 A N 1.453 124.275 122.820 0.003 0.000 1.930 18 A HA -0.224 4.096 4.320 0.000 0.000 0.217 18 A C 2.054 179.640 177.584 0.003 0.000 1.175 18 A CA 1.678 53.716 52.037 0.003 0.000 0.627 18 A CB -0.331 18.671 19.000 0.003 0.000 0.815 18 A HN 0.134 nan 8.150 nan 0.000 0.443 19 E N -0.433 119.769 120.200 0.004 0.000 2.150 19 E HA -0.124 4.226 4.350 0.000 0.000 0.193 19 E C 1.723 178.325 176.600 0.003 0.000 0.985 19 E CA 0.919 57.322 56.400 0.005 0.000 0.814 19 E CB -0.328 29.377 29.700 0.007 0.000 0.752 19 E HN 0.389 nan 8.360 nan 0.000 0.466 20 L N 0.828 122.053 121.223 0.003 0.000 2.046 20 L HA -0.144 4.196 4.340 0.000 0.000 0.208 20 L C 1.519 178.390 176.870 0.001 0.000 1.077 20 L CA 2.010 56.851 54.840 0.002 0.000 0.747 20 L CB -0.479 41.580 42.059 0.001 0.000 0.896 20 L HN 0.128 nan 8.230 nan 0.000 0.432 21 D N -0.553 119.848 120.400 0.001 0.000 2.117 21 D HA -0.159 4.481 4.640 0.000 0.000 0.198 21 D C 1.666 177.967 176.300 0.001 0.000 0.982 21 D CA 1.283 55.283 54.000 0.001 0.000 0.828 21 D CB -0.071 40.730 40.800 0.001 0.000 0.967 21 D HN 0.402 nan 8.370 nan 0.000 0.464 22 D N 0.604 121.005 120.400 0.002 0.000 2.144 22 D HA -0.090 4.550 4.640 0.000 0.000 0.199 22 D C 2.378 178.678 176.300 0.001 0.000 0.984 22 D CA 0.374 54.375 54.000 0.002 0.000 0.834 22 D CB -0.195 40.606 40.800 0.003 0.000 0.955 22 D HN 0.246 nan 8.370 nan 0.000 0.465 23 L N 0.553 121.777 121.223 0.001 0.000 2.023 23 L HA -0.113 4.227 4.340 0.000 0.000 0.205 23 L C 2.435 179.304 176.870 -0.001 0.000 1.073 23 L CA 1.016 55.856 54.840 -0.000 0.000 0.745 23 L CB -0.217 41.841 42.059 -0.001 0.000 0.900 23 L HN -0.071 nan 8.230 nan 0.000 0.435 24 K N -0.571 119.829 120.400 -0.001 0.000 2.113 24 K HA -0.189 4.131 4.320 0.000 0.000 0.208 24 K C 2.024 178.623 176.600 -0.001 0.000 1.047 24 K CA 1.968 58.254 56.287 -0.001 0.000 0.928 24 K CB -0.300 32.200 32.500 -0.001 0.000 0.716 24 K HN 0.329 nan 8.250 nan 0.000 0.446 25 T N 0.787 115.340 114.554 -0.000 0.000 2.737 25 T HA -0.166 4.184 4.350 0.000 0.000 0.265 25 T C 1.735 176.434 174.700 -0.000 0.000 1.038 25 T CA 1.224 63.324 62.100 -0.000 0.000 1.144 25 T CB -0.123 68.745 68.868 0.000 0.000 0.866 25 T HN 0.362 nan 8.240 nan 0.000 0.434 26 E N 0.410 120.610 120.200 -0.000 0.000 2.085 26 E HA -0.173 4.177 4.350 0.000 0.000 0.194 26 E C 2.184 178.783 176.600 -0.001 0.000 0.994 26 E CA 1.014 57.413 56.400 -0.001 0.000 0.801 26 E CB -0.170 29.529 29.700 -0.001 0.000 0.743 26 E HN 0.264 nan 8.360 nan 0.000 0.453 27 L N 0.839 122.061 121.223 -0.002 0.000 1.994 27 L HA -0.167 4.173 4.340 0.000 0.000 0.208 27 L C 2.345 179.214 176.870 -0.002 0.000 1.071 27 L CA 1.493 56.332 54.840 -0.003 0.000 0.745 27 L CB -0.791 41.266 42.059 -0.003 0.000 0.892 27 L HN 0.239 nan 8.230 nan 0.000 0.431 28 L N 0.266 121.488 121.223 -0.002 0.000 2.043 28 L HA -0.257 4.083 4.340 0.000 0.000 0.212 28 L C 2.299 179.168 176.870 -0.001 0.000 1.075 28 L CA 1.911 56.750 54.840 -0.001 0.000 0.752 28 L CB -0.909 41.150 42.059 -0.001 0.000 0.891 28 L HN 0.444 nan 8.230 nan 0.000 0.432 29 N N -0.397 118.302 118.700 -0.001 0.000 2.244 29 N HA -0.112 4.628 4.740 0.000 0.000 0.183 29 N C 1.784 177.294 175.510 -0.001 0.000 1.016 29 N CA 1.307 54.356 53.050 -0.001 0.000 0.866 29 N CB -0.333 38.153 38.487 -0.000 0.000 0.980 29 N HN 0.503 nan 8.380 nan 0.000 0.430 30 A N 1.886 124.705 122.820 -0.001 0.000 1.855 30 A HA -0.082 4.238 4.320 0.000 0.000 0.215 30 A C 2.253 179.836 177.584 -0.002 0.000 1.191 30 A CA 1.064 53.100 52.037 -0.002 0.000 0.613 30 A CB -0.493 18.506 19.000 -0.002 0.000 0.829 30 A HN 0.185 nan 8.150 nan 0.000 0.442 31 R N -0.509 119.990 120.500 -0.002 0.000 2.159 31 R HA -0.085 4.255 4.340 0.000 0.000 0.237 31 R C 2.325 178.625 176.300 -0.001 0.000 1.131 31 R CA 1.056 57.155 56.100 -0.002 0.000 0.982 31 R CB -0.386 29.912 30.300 -0.002 0.000 0.868 31 R HN 0.545 nan 8.270 nan 0.000 0.453 32 A N 0.354 123.173 122.820 -0.001 0.000 1.897 32 A HA -0.068 4.252 4.320 0.000 0.000 0.215 32 A C 2.257 179.841 177.584 -0.001 0.000 1.181 32 A CA 1.024 53.061 52.037 -0.001 0.000 0.620 32 A CB -0.298 18.702 19.000 -0.001 0.000 0.821 32 A HN 0.108 nan 8.150 nan 0.000 0.443 33 V N 0.072 119.986 119.914 -0.001 0.000 2.515 33 V HA -0.271 3.849 4.120 0.000 0.000 0.250 33 V C 2.650 178.744 176.094 -0.001 0.000 1.058 33 V CA 2.167 64.467 62.300 -0.001 0.000 1.064 33 V CB -0.715 31.108 31.823 -0.001 0.000 0.675 33 V HN 0.748 nan 8.190 nan 0.000 0.461 34 Q N -0.148 119.651 119.800 -0.001 0.000 2.119 34 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 34 Q C 2.270 178.269 176.000 -0.001 0.000 0.972 34 Q CA 1.627 57.429 55.803 -0.001 0.000 0.847 34 Q CB -0.209 28.528 28.738 -0.002 0.000 0.903 34 Q HN 0.638 nan 8.270 nan 0.000 0.433 35 A N 0.600 123.420 122.820 -0.001 0.000 1.933 35 A HA -0.047 4.273 4.320 0.000 0.000 0.218 35 A C 2.081 179.664 177.584 -0.001 0.000 1.175 35 A CA 1.483 53.519 52.037 -0.001 0.000 0.628 35 A CB -0.662 18.337 19.000 -0.001 0.000 0.814 35 A HN 0.479 nan 8.150 nan 0.000 0.444 36 A N -1.400 121.420 122.820 -0.001 0.000 2.259 36 A HA 0.410 4.730 4.320 0.000 0.000 0.208 36 A C 1.710 179.293 177.584 -0.001 0.000 1.201 36 A CA 1.080 53.116 52.037 -0.001 0.000 0.824 36 A CB -1.218 17.782 19.000 -0.001 0.000 0.838 36 A HN 1.874 nan 8.150 nan 0.000 0.485 37 G N -1.028 107.772 108.800 -0.001 0.000 2.225 37 G HA2 -0.090 3.870 3.960 0.000 0.000 0.267 37 G HA3 -0.090 3.870 3.960 0.000 0.000 0.267 37 G C 0.664 175.563 174.900 -0.001 0.000 1.024 37 G CA 0.369 45.469 45.100 -0.001 0.000 0.784 37 G HN 1.397 nan 8.290 nan 0.000 0.507 38 G N -1.136 107.664 108.800 -0.001 0.000 2.441 38 G HA2 0.621 4.581 3.960 0.000 0.000 0.243 38 G HA3 0.621 4.581 3.960 0.000 0.000 0.243 38 G C 0.970 175.870 174.900 -0.001 0.000 1.281 38 G CA 0.349 45.448 45.100 -0.001 0.000 0.854 38 G HN 1.350 nan 8.290 nan 0.000 0.560 39 A N 3.398 126.218 122.820 -0.001 0.000 2.267 39 A HA 0.287 4.607 4.320 0.000 0.000 0.213 39 A C 0.055 177.638 177.584 -0.001 0.000 1.192 39 A CA 0.178 52.214 52.037 -0.001 0.000 0.851 39 A CB -0.106 18.894 19.000 -0.001 0.000 0.881 39 A HN 0.556 nan 8.150 nan 0.000 0.494 40 P HA -0.036 nan 4.420 nan 0.000 0.261 40 P C -0.048 177.252 177.300 -0.001 0.000 1.297 40 P CA 0.225 63.325 63.100 -0.000 0.000 0.757 40 P CB -0.368 31.332 31.700 -0.000 0.000 1.149 41 E N 1.110 121.310 120.200 -0.001 0.000 2.451 41 E HA 0.128 4.478 4.350 0.000 0.000 0.256 41 E C 0.341 176.940 176.600 -0.001 0.000 1.294 41 E CA 0.093 56.492 56.400 -0.001 0.000 1.005 41 E CB 0.148 29.847 29.700 -0.002 0.000 0.990 41 E HN 0.126 nan 8.360 nan 0.000 0.505 42 N N 0.470 119.169 118.700 -0.002 0.000 2.926 42 N HA 0.082 4.822 4.740 0.000 0.000 0.201 42 N C -2.445 173.063 175.510 -0.003 0.000 1.419 42 N CA -0.473 52.576 53.050 -0.002 0.000 0.838 42 N CB 1.020 39.506 38.487 -0.002 0.000 1.534 42 N HN 0.162 nan 8.380 nan 0.000 0.569 43 P HA -0.235 nan 4.420 nan 0.000 0.224 43 P C 1.525 178.821 177.300 -0.006 0.000 1.154 43 P CA 1.761 64.858 63.100 -0.004 0.000 0.868 43 P CB 0.245 31.943 31.700 -0.004 0.000 0.782 44 G N -0.735 108.061 108.800 -0.006 0.000 2.446 44 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 44 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 44 G C 1.653 176.547 174.900 -0.010 0.000 1.168 44 G CA 0.634 45.730 45.100 -0.008 0.000 0.771 44 G HN 0.245 nan 8.290 nan 0.000 0.551 45 R N -0.329 120.166 120.500 -0.008 0.000 2.073 45 R HA 0.037 4.377 4.340 0.000 0.000 0.234 45 R C 2.568 178.862 176.300 -0.009 0.000 1.134 45 R CA 1.162 57.257 56.100 -0.009 0.000 0.952 45 R CB -0.602 29.694 30.300 -0.006 0.000 0.850 45 R HN 0.416 nan 8.270 nan 0.000 0.433 46 I N 1.408 121.974 120.570 -0.007 0.000 2.300 46 I HA -0.370 3.800 4.170 0.000 0.000 0.252 46 I C 2.490 178.602 176.117 -0.008 0.000 1.119 46 I CA 1.533 62.829 61.300 -0.007 0.000 1.384 46 I CB -0.032 37.965 38.000 -0.005 0.000 1.062 46 I HN 0.147 nan 8.210 nan 0.000 0.426 47 K N 0.169 120.563 120.400 -0.010 0.000 2.076 47 K HA -0.155 4.165 4.320 0.000 0.000 0.204 47 K C 1.960 178.551 176.600 -0.015 0.000 1.051 47 K CA 0.992 57.272 56.287 -0.011 0.000 0.949 47 K CB 0.029 32.523 32.500 -0.011 0.000 0.726 47 K HN 0.206 nan 8.250 nan 0.000 0.443 48 E N 1.160 121.350 120.200 -0.017 0.000 2.106 48 E HA -0.156 4.194 4.350 0.000 0.000 0.192 48 E C 2.104 178.691 176.600 -0.021 0.000 0.984 48 E CA 0.818 57.204 56.400 -0.024 0.000 0.806 48 E CB -0.146 29.538 29.700 -0.027 0.000 0.750 48 E HN 0.355 nan 8.360 nan 0.000 0.458 49 L N 0.444 121.658 121.223 -0.015 0.000 2.012 49 L HA -0.193 4.147 4.340 0.000 0.000 0.210 49 L C 2.670 179.533 176.870 -0.012 0.000 1.073 49 L CA 1.333 56.165 54.840 -0.012 0.000 0.748 49 L CB -0.395 41.659 42.059 -0.008 0.000 0.891 49 L HN 0.057 nan 8.230 nan 0.000 0.431 50 R N 0.159 120.652 120.500 -0.011 0.000 2.096 50 R HA -0.195 4.145 4.340 0.000 0.000 0.240 50 R C 2.353 178.646 176.300 -0.012 0.000 1.139 50 R CA 1.509 57.603 56.100 -0.010 0.000 0.952 50 R CB -0.353 29.942 30.300 -0.009 0.000 0.854 50 R HN 0.366 nan 8.270 nan 0.000 0.436 51 K N 0.398 120.789 120.400 -0.016 0.000 2.026 51 K HA -0.104 4.216 4.320 0.000 0.000 0.208 51 K C 2.284 178.873 176.600 -0.019 0.000 1.048 51 K CA 1.345 57.620 56.287 -0.019 0.000 0.929 51 K CB -0.254 32.231 32.500 -0.025 0.000 0.713 51 K HN 0.158 nan 8.250 nan 0.000 0.439 52 A N 1.785 124.591 122.820 -0.022 0.000 1.892 52 A HA -0.216 4.104 4.320 0.000 0.000 0.218 52 A C 2.141 179.719 177.584 -0.011 0.000 1.188 52 A CA 1.645 53.671 52.037 -0.020 0.000 0.631 52 A CB -0.795 18.194 19.000 -0.018 0.000 0.822 52 A HN 0.231 nan 8.150 nan 0.000 0.447 53 I N -0.439 120.125 120.570 -0.009 0.000 2.264 53 I HA -0.301 3.869 4.170 0.000 0.000 0.248 53 I C 2.920 179.034 176.117 -0.005 0.000 1.111 53 I CA 1.078 62.374 61.300 -0.006 0.000 1.382 53 I CB -0.346 37.651 38.000 -0.005 0.000 1.060 53 I HN 0.390 nan 8.210 nan 0.000 0.418 54 A N 0.697 123.513 122.820 -0.007 0.000 1.930 54 A HA -0.165 4.155 4.320 0.000 0.000 0.217 54 A C 2.390 179.971 177.584 -0.005 0.000 1.175 54 A CA 1.225 53.259 52.037 -0.006 0.000 0.627 54 A CB -0.447 18.549 19.000 -0.007 0.000 0.815 54 A HN 0.298 nan 8.150 nan 0.000 0.443 55 R N -0.494 120.002 120.500 -0.007 0.000 2.066 55 R HA -0.022 4.318 4.340 0.000 0.000 0.232 55 R C 2.001 178.300 176.300 -0.001 0.000 1.131 55 R CA 1.659 57.756 56.100 -0.005 0.000 0.955 55 R CB -0.468 29.827 30.300 -0.009 0.000 0.851 55 R HN 0.555 nan 8.270 nan 0.000 0.432 56 I N 0.957 121.527 120.570 -0.000 0.000 2.226 56 I HA -0.293 3.877 4.170 0.000 0.000 0.245 56 I C 2.133 178.251 176.117 0.002 0.000 1.100 56 I CA 1.447 62.749 61.300 0.002 0.000 1.374 56 I CB -0.222 37.779 38.000 0.002 0.000 1.057 56 I HN 0.141 nan 8.210 nan 0.000 0.413 57 K N 0.090 120.490 120.400 0.000 0.000 2.147 57 K HA -0.117 4.203 4.320 0.000 0.000 0.205 57 K C 2.069 178.670 176.600 0.000 0.000 1.049 57 K CA 1.655 57.942 56.287 0.000 0.000 0.936 57 K CB -0.184 32.315 32.500 -0.001 0.000 0.722 57 K HN 0.308 nan 8.250 nan 0.000 0.446 58 T N 1.510 116.064 114.554 0.000 0.000 2.857 58 T HA -0.030 4.320 4.350 0.000 0.000 0.266 58 T C 1.765 176.466 174.700 0.002 0.000 1.048 58 T CA 0.713 62.814 62.100 0.001 0.000 1.139 58 T CB 0.027 68.895 68.868 0.000 0.000 0.874 58 T HN 0.044 nan 8.240 nan 0.000 0.455 59 I N 1.740 122.312 120.570 0.003 0.000 2.252 59 I HA -0.111 4.059 4.170 0.000 0.000 0.245 59 I C 2.521 178.640 176.117 0.004 0.000 1.102 59 I CA 1.323 62.626 61.300 0.005 0.000 1.385 59 I CB -1.359 36.645 38.000 0.007 0.000 1.064 59 I HN 0.361 nan 8.210 nan 0.000 0.414 60 Q N 0.519 120.321 119.800 0.003 0.000 2.152 60 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 60 Q C 2.272 178.273 176.000 0.002 0.000 0.985 60 Q CA 1.749 57.554 55.803 0.003 0.000 0.863 60 Q CB -0.422 28.318 28.738 0.002 0.000 0.904 60 Q HN 0.640 nan 8.270 nan 0.000 0.422 61 G N 0.529 109.330 108.800 0.002 0.000 2.408 61 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 61 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 61 G C 1.076 175.977 174.900 0.002 0.000 1.156 61 G CA 0.292 45.393 45.100 0.002 0.000 0.793 61 G HN 0.273 nan 8.290 nan 0.000 0.535 62 E N 0.458 120.660 120.200 0.002 0.000 2.051 62 E HA -0.115 4.235 4.350 0.000 0.000 0.192 62 E C 2.319 178.920 176.600 0.003 0.000 0.991 62 E CA 1.067 57.469 56.400 0.003 0.000 0.799 62 E CB 0.036 29.738 29.700 0.004 0.000 0.748 62 E HN 0.333 nan 8.360 nan 0.000 0.449 63 E N -0.846 119.356 120.200 0.003 0.000 2.358 63 E HA -0.020 4.330 4.350 0.000 0.000 0.195 63 E C 1.323 177.925 176.600 0.003 0.000 1.010 63 E CA 0.812 57.213 56.400 0.003 0.000 0.856 63 E CB 0.527 30.229 29.700 0.004 0.000 0.795 63 E HN 0.409 nan 8.360 nan 0.000 0.504 64 G N 1.347 110.148 108.800 0.002 0.000 2.144 64 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 64 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 64 G C -0.236 174.665 174.900 0.002 0.000 0.988 64 G CA 0.177 45.279 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