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 2qa4_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 0.000 174.602 174.700 -0.163 0.000 1.109 1 T CA 0.000 61.970 62.100 -0.217 0.000 1.349 1 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 2 V N 2.306 122.195 119.914 -0.042 0.000 3.383 2 V HA 0.352 4.472 4.120 0.000 0.000 0.272 2 V C 0.527 176.656 176.094 0.058 0.000 1.181 2 V CA 1.029 63.350 62.300 0.034 0.000 1.171 2 V CB -0.465 31.371 31.823 0.022 0.000 0.800 2 V HN 0.492 nan 8.190 nan 0.000 0.515 3 L N 0.063 121.284 121.223 -0.003 0.000 2.504 3 L HA 0.576 4.916 4.340 0.000 0.000 0.265 3 L C -0.473 176.380 176.870 -0.028 0.000 0.975 3 L CA -0.470 54.390 54.840 0.033 0.000 0.864 3 L CB 1.237 43.298 42.059 0.004 0.000 1.212 3 L HN 0.161 nan 8.230 nan 0.000 0.416 4 H N 1.732 120.802 119.070 -0.000 0.000 2.490 4 H HA 0.473 5.029 4.556 -0.000 0.000 0.354 4 H C 1.146 176.474 175.328 -0.000 0.000 1.365 4 H CA 0.016 56.064 56.048 -0.000 0.000 1.413 4 H CB 0.948 30.710 29.762 -0.000 0.000 1.631 4 H HN 0.355 nan 8.280 nan 0.000 0.607 5 V N 0.148 120.145 119.914 0.138 0.000 2.229 5 V HA -0.258 3.862 4.120 0.000 0.000 0.243 5 V C 2.062 178.192 176.094 0.059 0.000 1.042 5 V CA 1.868 64.210 62.300 0.070 0.000 1.000 5 V CB -0.813 31.041 31.823 0.052 0.000 0.637 5 V HN 0.695 nan 8.190 nan 0.000 0.446 6 Q N 0.502 120.337 119.800 0.059 0.000 2.103 6 Q HA -0.341 3.999 4.340 0.000 0.000 0.213 6 Q C 2.174 178.192 176.000 0.030 0.000 1.008 6 Q CA 2.504 58.327 55.803 0.033 0.000 0.879 6 Q CB -0.514 28.236 28.738 0.020 0.000 0.946 6 Q HN 0.734 nan 8.270 nan 0.000 0.413 7 E N 0.600 120.824 120.200 0.041 0.000 2.130 7 E HA -0.204 4.146 4.350 0.000 0.000 0.196 7 E C 1.977 178.595 176.600 0.029 0.000 0.998 7 E CA 1.322 57.743 56.400 0.034 0.000 0.806 7 E CB -0.299 29.432 29.700 0.051 0.000 0.738 7 E HN 0.434 nan 8.360 nan 0.000 0.459 8 I N 0.614 121.204 120.570 0.033 0.000 2.361 8 I HA -0.238 3.932 4.170 0.000 0.000 0.251 8 I C 2.394 178.521 176.117 0.016 0.000 1.133 8 I CA 1.069 62.382 61.300 0.022 0.000 1.413 8 I CB -0.213 37.799 38.000 0.020 0.000 1.073 8 I HN 0.035 nan 8.210 nan 0.000 0.424 9 R N 0.473 120.984 120.500 0.017 0.000 2.127 9 R HA -0.074 4.266 4.340 0.000 0.000 0.217 9 R C 1.555 177.861 176.300 0.010 0.000 1.074 9 R CA 0.902 57.009 56.100 0.012 0.000 0.991 9 R CB -0.158 30.149 30.300 0.012 0.000 0.895 9 R HN 0.331 nan 8.270 nan 0.000 0.450 10 D N 0.601 121.008 120.400 0.011 0.000 2.264 10 D HA -0.072 4.568 4.640 0.000 0.000 0.208 10 D C 0.925 177.229 176.300 0.007 0.000 0.966 10 D CA 0.929 54.934 54.000 0.008 0.000 0.864 10 D CB 0.082 40.886 40.800 0.007 0.000 0.933 10 D HN 0.193 nan 8.370 nan 0.000 0.499 11 M N -0.030 119.575 119.600 0.008 0.000 2.167 11 M HA 0.051 4.531 4.480 0.000 0.000 0.300 11 M C 0.941 177.244 176.300 0.006 0.000 1.171 11 M CA 0.410 55.715 55.300 0.007 0.000 1.171 11 M CB 0.667 33.272 32.600 0.008 0.000 1.396 11 M HN -0.235 nan 8.290 nan 0.000 0.466 12 T N -0.212 114.345 114.554 0.005 0.000 2.927 12 T HA 0.278 4.628 4.350 0.000 0.000 0.281 12 T C -1.909 172.793 174.700 0.004 0.000 0.998 12 T CA -2.048 60.054 62.100 0.004 0.000 1.019 12 T CB 1.119 69.989 68.868 0.003 0.000 1.061 12 T HN 0.340 nan 8.240 nan 0.000 0.518 13 P HA -0.088 nan 4.420 nan 0.000 0.217 13 P C 0.893 178.194 177.300 0.003 0.000 1.148 13 P CA 1.211 64.313 63.100 0.003 0.000 0.834 13 P CB 0.067 31.769 31.700 0.002 0.000 0.783 14 A N -0.762 122.059 122.820 0.003 0.000 2.016 14 A HA -0.122 4.198 4.320 0.000 0.000 0.217 14 A C 2.047 179.632 177.584 0.003 0.000 1.162 14 A CA 1.091 53.129 52.037 0.002 0.000 0.662 14 A CB -0.744 18.257 19.000 0.002 0.000 0.812 14 A HN 0.169 nan 8.150 nan 0.000 0.450 15 E N -0.227 119.975 120.200 0.004 0.000 2.158 15 E HA -0.106 4.244 4.350 0.000 0.000 0.191 15 E C 2.223 178.826 176.600 0.005 0.000 0.982 15 E CA 0.570 56.973 56.400 0.004 0.000 0.823 15 E CB -0.086 29.617 29.700 0.005 0.000 0.766 15 E HN 0.528 nan 8.360 nan 0.000 0.468 16 R N 1.054 121.557 120.500 0.005 0.000 2.070 16 R HA -0.124 4.216 4.340 0.000 0.000 0.233 16 R C 2.173 178.475 176.300 0.003 0.000 1.137 16 R CA 1.258 57.360 56.100 0.004 0.000 0.945 16 R CB -0.272 30.030 30.300 0.004 0.000 0.845 16 R HN 0.214 nan 8.270 nan 0.000 0.430 17 E N 0.636 120.838 120.200 0.003 0.000 2.153 17 E HA -0.170 4.180 4.350 0.000 0.000 0.194 17 E C 2.012 178.613 176.600 0.002 0.000 0.988 17 E CA 1.137 57.538 56.400 0.002 0.000 0.811 17 E CB -0.069 29.633 29.700 0.002 0.000 0.746 17 E HN 0.372 nan 8.360 nan 0.000 0.466 18 A N 1.264 124.085 122.820 0.003 0.000 1.897 18 A HA -0.183 4.137 4.320 0.000 0.000 0.215 18 A C 2.067 179.653 177.584 0.003 0.000 1.181 18 A CA 1.434 53.473 52.037 0.003 0.000 0.620 18 A CB -0.238 18.764 19.000 0.003 0.000 0.821 18 A HN 0.093 nan 8.150 nan 0.000 0.443 19 E N -0.191 120.012 120.200 0.004 0.000 2.152 19 E HA -0.118 4.232 4.350 0.000 0.000 0.192 19 E C 1.755 178.357 176.600 0.003 0.000 0.983 19 E CA 0.984 57.386 56.400 0.004 0.000 0.818 19 E CB -0.400 29.304 29.700 0.006 0.000 0.758 19 E HN 0.413 nan 8.360 nan 0.000 0.467 20 L N 0.834 122.058 121.223 0.002 0.000 2.017 20 L HA -0.135 4.205 4.340 0.000 0.000 0.208 20 L C 1.464 178.335 176.870 0.001 0.000 1.073 20 L CA 2.089 56.930 54.840 0.001 0.000 0.745 20 L CB -0.423 41.636 42.059 0.001 0.000 0.894 20 L HN 0.073 nan 8.230 nan 0.000 0.432 21 D N -0.697 119.704 120.400 0.001 0.000 2.348 21 D HA -0.139 4.501 4.640 0.000 0.000 0.216 21 D C 1.415 177.716 176.300 0.001 0.000 0.970 21 D CA 0.825 54.825 54.000 0.001 0.000 0.889 21 D CB 0.077 40.878 40.800 0.001 0.000 0.912 21 D HN 0.554 nan 8.370 nan 0.000 0.524 22 D N 0.150 120.550 120.400 0.001 0.000 2.197 22 D HA 0.021 4.661 4.640 0.000 0.000 0.212 22 D C 2.396 178.697 176.300 0.001 0.000 0.963 22 D CA 0.180 54.181 54.000 0.002 0.000 0.864 22 D CB 0.432 41.234 40.800 0.003 0.000 1.009 22 D HN 0.186 nan 8.370 nan 0.000 0.479 23 L N 1.112 122.335 121.223 0.001 0.000 2.056 23 L HA -0.125 4.215 4.340 0.000 0.000 0.207 23 L C 2.521 179.390 176.870 -0.001 0.000 1.078 23 L CA 0.984 55.823 54.840 -0.001 0.000 0.749 23 L CB -0.229 41.829 42.059 -0.001 0.000 0.901 23 L HN -0.095 nan 8.230 nan 0.000 0.433 24 K N -0.534 119.866 120.400 -0.001 0.000 2.113 24 K HA -0.171 4.149 4.320 0.000 0.000 0.208 24 K C 2.039 178.638 176.600 -0.001 0.000 1.047 24 K CA 1.861 58.147 56.287 -0.001 0.000 0.928 24 K CB -0.232 32.267 32.500 -0.001 0.000 0.716 24 K HN 0.324 nan 8.250 nan 0.000 0.446 25 T N 0.559 115.112 114.554 -0.000 0.000 2.857 25 T HA -0.122 4.228 4.350 0.000 0.000 0.266 25 T C 1.723 176.422 174.700 -0.000 0.000 1.048 25 T CA 1.082 63.181 62.100 -0.000 0.000 1.139 25 T CB 0.016 68.885 68.868 0.000 0.000 0.874 25 T HN 0.378 nan 8.240 nan 0.000 0.455 26 E N 0.486 120.685 120.200 -0.000 0.000 2.107 26 E HA -0.090 4.260 4.350 0.000 0.000 0.191 26 E C 2.104 178.703 176.600 -0.001 0.000 0.982 26 E CA 0.610 57.010 56.400 -0.001 0.000 0.809 26 E CB -0.126 29.574 29.700 -0.000 0.000 0.756 26 E HN 0.258 nan 8.360 nan 0.000 0.459 27 L N 0.681 121.903 121.223 -0.002 0.000 2.141 27 L HA -0.086 4.254 4.340 0.000 0.000 0.209 27 L C 2.128 178.997 176.870 -0.002 0.000 1.094 27 L CA 1.203 56.042 54.840 -0.003 0.000 0.763 27 L CB -0.367 41.690 42.059 -0.003 0.000 0.908 27 L HN 0.248 nan 8.230 nan 0.000 0.437 28 L N -0.388 120.834 121.223 -0.002 0.000 2.156 28 L HA -0.074 4.266 4.340 0.000 0.000 0.208 28 L C 1.930 178.799 176.870 -0.001 0.000 1.095 28 L CA 1.397 56.236 54.840 -0.001 0.000 0.770 28 L CB -0.656 41.402 42.059 -0.001 0.000 0.914 28 L HN 0.336 nan 8.230 nan 0.000 0.439 29 N N -0.668 118.032 118.700 -0.001 0.000 2.461 29 N HA 0.061 4.801 4.740 0.000 0.000 0.188 29 N C 1.492 177.001 175.510 -0.001 0.000 1.134 29 N CA 0.844 53.894 53.050 -0.001 0.000 0.878 29 N CB 0.240 38.727 38.487 -0.000 0.000 0.972 29 N HN 0.453 nan 8.380 nan 0.000 0.456 30 A N 1.178 123.997 122.820 -0.001 0.000 1.871 30 A HA 0.062 4.382 4.320 0.000 0.000 0.211 30 A C 2.111 179.694 177.584 -0.002 0.000 1.207 30 A CA 0.454 52.490 52.037 -0.002 0.000 0.620 30 A CB -0.212 18.787 19.000 -0.002 0.000 0.860 30 A HN 0.088 nan 8.150 nan 0.000 0.450 31 R N -0.114 120.385 120.500 -0.002 0.000 2.249 31 R HA -0.068 4.272 4.340 0.000 0.000 0.230 31 R C 2.069 178.368 176.300 -0.001 0.000 1.121 31 R CA 0.942 57.041 56.100 -0.002 0.000 0.997 31 R CB -0.303 29.996 30.300 -0.002 0.000 0.867 31 R HN 0.527 nan 8.270 nan 0.000 0.465 32 A N 0.136 122.955 122.820 -0.001 0.000 1.975 32 A HA -0.002 4.318 4.320 0.000 0.000 0.215 32 A C 2.144 179.728 177.584 -0.001 0.000 1.170 32 A CA 0.547 52.583 52.037 -0.001 0.000 0.656 32 A CB 0.072 19.072 19.000 -0.001 0.000 0.821 32 A HN 0.096 nan 8.150 nan 0.000 0.449 33 V N 0.152 120.065 119.914 -0.001 0.000 2.667 33 V HA -0.216 3.904 4.120 0.000 0.000 0.252 33 V C 2.575 178.668 176.094 -0.001 0.000 1.065 33 V CA 2.048 64.348 62.300 -0.001 0.000 1.083 33 V CB -0.476 31.347 31.823 -0.001 0.000 0.692 33 V HN 0.770 nan 8.190 nan 0.000 0.468 34 Q N 0.265 120.064 119.800 -0.001 0.000 2.123 34 Q HA -0.058 4.282 4.340 0.000 0.000 0.196 34 Q C 2.175 178.175 176.000 -0.001 0.000 0.958 34 Q CA 1.381 57.183 55.803 -0.001 0.000 0.841 34 Q CB -0.175 28.562 28.738 -0.002 0.000 0.915 34 Q HN 0.569 nan 8.270 nan 0.000 0.455 35 A N 0.392 123.211 122.820 -0.001 0.000 2.172 35 A HA 0.078 4.398 4.320 0.000 0.000 0.216 35 A C 1.734 179.318 177.584 -0.001 0.000 1.154 35 A CA 1.184 53.220 52.037 -0.001 0.000 0.701 35 A CB -0.345 18.654 19.000 -0.001 0.000 0.789 35 A HN 0.433 nan 8.150 nan 0.000 0.465 36 A N -1.472 121.347 122.820 -0.001 0.000 2.462 36 A HA 0.464 4.784 4.320 0.000 0.000 0.261 36 A C 1.633 179.217 177.584 -0.001 0.000 1.323 36 A CA 0.824 52.861 52.037 -0.001 0.000 0.913 36 A CB -1.143 17.857 19.000 -0.001 0.000 1.028 36 A HN 1.686 nan 8.150 nan 0.000 0.511 37 G N -0.734 108.066 108.800 -0.001 0.000 2.205 37 G HA2 -0.160 3.800 3.960 0.000 0.000 0.269 37 G HA3 -0.160 3.800 3.960 0.000 0.000 0.269 37 G C 0.949 175.848 174.900 -0.001 0.000 0.977 37 G CA 0.558 45.657 45.100 -0.001 0.000 0.652 37 G HN 1.632 nan 8.290 nan 0.000 0.539 38 G N -0.746 108.054 108.800 -0.001 0.000 2.460 38 G HA2 0.478 4.438 3.960 0.000 0.000 0.230 38 G HA3 0.478 4.438 3.960 0.000 0.000 0.230 38 G C 1.059 175.959 174.900 -0.001 0.000 1.248 38 G CA 0.890 45.989 45.100 -0.001 0.000 0.863 38 G HN 1.478 nan 8.290 nan 0.000 0.549 39 A N 2.737 125.557 122.820 -0.000 0.000 2.127 39 A HA 0.340 4.660 4.320 0.000 0.000 0.204 39 A C 0.070 177.654 177.584 -0.000 0.000 1.243 39 A CA 0.377 52.414 52.037 -0.000 0.000 0.887 39 A CB 0.023 19.022 19.000 -0.000 0.000 0.933 39 A HN 0.577 nan 8.150 nan 0.000 0.479 40 P HA 0.032 nan 4.420 nan 0.000 0.279 40 P C -0.281 177.019 177.300 -0.000 0.000 1.451 40 P CA 0.191 63.291 63.100 -0.000 0.000 0.783 40 P CB -0.503 31.197 31.700 -0.000 0.000 1.490 41 E N 1.006 121.205 120.200 -0.001 0.000 2.416 41 E HA 0.173 4.523 4.350 0.000 0.000 0.254 41 E C 0.412 177.011 176.600 -0.001 0.000 1.241 41 E CA -0.072 56.327 56.400 -0.001 0.000 0.969 41 E CB 0.240 29.939 29.700 -0.001 0.000 0.999 41 E HN 0.101 nan 8.360 nan 0.000 0.481 42 N N 0.953 119.652 118.700 -0.001 0.000 2.666 42 N HA 0.108 4.848 4.740 0.000 0.000 0.253 42 N C -2.369 173.140 175.510 -0.003 0.000 1.621 42 N CA -0.662 52.387 53.050 -0.002 0.000 0.785 42 N CB 1.191 39.677 38.487 -0.001 0.000 1.332 42 N HN 0.209 nan 8.380 nan 0.000 0.514 43 P HA -0.259 nan 4.420 nan 0.000 0.233 43 P C 1.506 178.803 177.300 -0.005 0.000 1.146 43 P CA 1.862 64.960 63.100 -0.004 0.000 0.931 43 P CB 0.211 31.909 31.700 -0.003 0.000 0.777 44 G N -1.085 107.712 108.800 -0.005 0.000 2.418 44 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 44 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 44 G C 1.700 176.594 174.900 -0.009 0.000 1.158 44 G CA 0.495 45.591 45.100 -0.007 0.000 0.771 44 G HN 0.203 nan 8.290 nan 0.000 0.545 45 R N -0.086 120.409 120.500 -0.007 0.000 2.075 45 R HA 0.072 4.412 4.340 0.000 0.000 0.232 45 R C 2.493 178.788 176.300 -0.008 0.000 1.126 45 R CA 0.866 56.961 56.100 -0.008 0.000 0.963 45 R CB -0.714 29.582 30.300 -0.005 0.000 0.858 45 R HN 0.483 nan 8.270 nan 0.000 0.435 46 I N 1.258 121.825 120.570 -0.006 0.000 2.567 46 I HA -0.286 3.884 4.170 0.000 0.000 0.257 46 I C 2.406 178.519 176.117 -0.008 0.000 1.184 46 I CA 1.330 62.626 61.300 -0.006 0.000 1.451 46 I CB -0.027 37.970 38.000 -0.005 0.000 1.089 46 I HN 0.106 nan 8.210 nan 0.000 0.441 47 K N 0.489 120.883 120.400 -0.009 0.000 2.021 47 K HA -0.158 4.162 4.320 0.000 0.000 0.205 47 K C 1.951 178.543 176.600 -0.014 0.000 1.047 47 K CA 0.998 57.279 56.287 -0.010 0.000 0.943 47 K CB -0.034 32.459 32.500 -0.011 0.000 0.725 47 K HN 0.195 nan 8.250 nan 0.000 0.439 48 E N 1.398 121.588 120.200 -0.016 0.000 2.049 48 E HA -0.223 4.127 4.350 0.000 0.000 0.198 48 E C 2.162 178.750 176.600 -0.020 0.000 1.007 48 E CA 1.265 57.651 56.400 -0.022 0.000 0.809 48 E CB -0.440 29.246 29.700 -0.024 0.000 0.749 48 E HN 0.367 nan 8.360 nan 0.000 0.450 49 L N 0.437 121.651 121.223 -0.014 0.000 2.089 49 L HA -0.251 4.089 4.340 0.000 0.000 0.213 49 L C 2.703 179.566 176.870 -0.011 0.000 1.079 49 L CA 1.469 56.302 54.840 -0.011 0.000 0.758 49 L CB -0.458 41.597 42.059 -0.008 0.000 0.891 49 L HN 0.096 nan 8.230 nan 0.000 0.433 50 R N 0.123 120.617 120.500 -0.011 0.000 2.066 50 R HA -0.128 4.212 4.340 0.000 0.000 0.232 50 R C 2.316 178.609 176.300 -0.012 0.000 1.131 50 R CA 1.212 57.306 56.100 -0.010 0.000 0.955 50 R CB -0.232 30.063 30.300 -0.009 0.000 0.851 50 R HN 0.333 nan 8.270 nan 0.000 0.432 51 K N 0.305 120.696 120.400 -0.016 0.000 2.211 51 K HA -0.043 4.277 4.320 0.000 0.000 0.203 51 K C 2.073 178.661 176.600 -0.021 0.000 1.050 51 K CA 1.072 57.347 56.287 -0.019 0.000 0.945 51 K CB -0.017 32.469 32.500 -0.024 0.000 0.732 51 K HN 0.155 nan 8.250 nan 0.000 0.451 52 A N 1.632 124.439 122.820 -0.021 0.000 1.873 52 A HA -0.114 4.206 4.320 0.000 0.000 0.215 52 A C 2.076 179.653 177.584 -0.013 0.000 1.186 52 A CA 1.092 53.116 52.037 -0.020 0.000 0.616 52 A CB -0.513 18.476 19.000 -0.019 0.000 0.823 52 A HN 0.150 nan 8.150 nan 0.000 0.442 53 I N -0.016 120.548 120.570 -0.010 0.000 2.335 53 I HA -0.308 3.862 4.170 0.000 0.000 0.251 53 I C 2.878 178.992 176.117 -0.006 0.000 1.129 53 I CA 0.968 62.264 61.300 -0.007 0.000 1.402 53 I CB -0.309 37.687 38.000 -0.006 0.000 1.069 53 I HN 0.379 nan 8.210 nan 0.000 0.424 54 A N 1.046 123.861 122.820 -0.008 0.000 1.855 54 A HA -0.179 4.141 4.320 0.000 0.000 0.215 54 A C 2.403 179.983 177.584 -0.007 0.000 1.191 54 A CA 1.351 53.384 52.037 -0.007 0.000 0.613 54 A CB -0.566 18.429 19.000 -0.009 0.000 0.829 54 A HN 0.266 nan 8.150 nan 0.000 0.442 55 R N -0.442 120.053 120.500 -0.009 0.000 2.103 55 R HA -0.131 4.209 4.340 0.000 0.000 0.242 55 R C 2.027 178.325 176.300 -0.003 0.000 1.142 55 R CA 1.780 57.875 56.100 -0.008 0.000 0.960 55 R CB -0.566 29.726 30.300 -0.013 0.000 0.858 55 R HN 0.576 nan 8.270 nan 0.000 0.439 56 I N 0.733 121.301 120.570 -0.003 0.000 2.179 56 I HA -0.288 3.882 4.170 0.000 0.000 0.242 56 I C 2.308 178.425 176.117 0.000 0.000 1.088 56 I CA 1.437 62.737 61.300 0.000 0.000 1.357 56 I CB -0.247 37.753 38.000 0.000 0.000 1.051 56 I HN 0.177 nan 8.210 nan 0.000 0.409 57 K N 0.175 120.574 120.400 -0.001 0.000 2.097 57 K HA -0.131 4.189 4.320 0.000 0.000 0.206 57 K C 2.040 178.640 176.600 -0.000 0.000 1.049 57 K CA 1.787 58.074 56.287 -0.001 0.000 0.933 57 K CB -0.183 32.316 32.500 -0.001 0.000 0.717 57 K HN 0.329 nan 8.250 nan 0.000 0.442 58 T N 1.776 116.329 114.554 -0.001 0.000 2.759 58 T HA -0.115 4.235 4.350 0.000 0.000 0.269 58 T C 1.753 176.453 174.700 0.001 0.000 1.042 58 T CA 0.984 63.084 62.100 -0.000 0.000 1.140 58 T CB -0.031 68.836 68.868 -0.001 0.000 0.864 58 T HN 0.072 nan 8.240 nan 0.000 0.455 59 I N 1.399 121.970 120.570 0.002 0.000 2.406 59 I HA -0.042 4.128 4.170 0.000 0.000 0.249 59 I C 2.506 178.625 176.117 0.003 0.000 1.122 59 I CA 0.978 62.280 61.300 0.003 0.000 1.431 59 I CB -1.312 36.692 38.000 0.005 0.000 1.087 59 I HN 0.363 nan 8.210 nan 0.000 0.424 60 Q N 0.767 120.568 119.800 0.002 0.000 2.077 60 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 60 Q C 2.309 178.311 176.000 0.002 0.000 0.989 60 Q CA 1.888 57.693 55.803 0.002 0.000 0.853 60 Q CB -0.536 28.203 28.738 0.002 0.000 0.907 60 Q HN 0.591 nan 8.270 nan 0.000 0.418 61 G N 0.820 109.621 108.800 0.001 0.000 2.422 61 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 61 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 61 G C 1.082 175.983 174.900 0.002 0.000 1.140 61 G CA 0.579 45.679 45.100 0.001 0.000 0.775 61 G HN 0.324 nan 8.290 nan 0.000 0.545 62 E N 0.337 120.538 120.200 0.002 0.000 2.106 62 E HA -0.081 4.269 4.350 0.000 0.000 0.192 62 E C 2.134 178.735 176.600 0.003 0.000 0.984 62 E CA 0.796 57.197 56.400 0.002 0.000 0.806 62 E CB 0.044 29.746 29.700 0.003 0.000 0.750 62 E HN 0.361 nan 8.360 nan 0.000 0.458 63 E N -0.541 119.661 120.200 0.003 0.000 2.435 63 E HA 0.009 4.359 4.350 0.000 0.000 0.195 63 E C 1.109 177.711 176.600 0.002 0.000 1.029 63 E CA 0.653 57.055 56.400 0.003 0.000 0.865 63 E CB 0.794 30.496 29.700 0.003 0.000 0.833 63 E HN 0.369 nan 8.360 nan 0.000 0.510 64 G N 1.838 110.639 108.800 0.002 0.000 2.130 64 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 64 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 64 G C -0.376 174.525 174.900 0.002 0.000 0.999 64 G CA 0.172 45.273 45.100 0.002 0.000 0.686 64 G HN 0.312 nan 8.290 nan 0.000 0.515 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 0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000