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 3q4h_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQIXYNYPAX LAHAAEXNTY SGALHAVGAD IAAEQHALAS AWQGDTGXTY DATA SEQUENCE QAWQAQWNQA XEELVRAYRA XATTHEQNTX A 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.061 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.223 63.200 0.039 0.000 0.593 3 Q N 2.586 122.412 119.800 0.044 0.000 2.331 3 Q HA 0.423 4.763 4.340 0.000 0.000 0.203 3 Q C 1.460 177.526 176.000 0.111 0.000 0.944 3 Q CA 1.541 57.385 55.803 0.068 0.000 0.892 3 Q CB -1.162 27.589 28.738 0.021 0.000 0.983 3 Q HN 1.636 nan 8.270 nan 0.000 0.482 7 N N 0.537 119.337 118.700 0.168 0.000 2.268 7 N HA 0.008 4.748 4.740 0.000 0.000 0.204 7 N C 1.118 176.672 175.510 0.073 0.000 1.124 7 N CA 0.350 53.456 53.050 0.092 0.000 0.838 7 N CB -0.191 38.354 38.487 0.097 0.000 0.994 7 N HN 0.491 nan 8.380 nan 0.000 0.489 8 Y N 3.137 123.434 120.300 -0.006 0.000 2.097 8 Y HA -0.106 4.444 4.550 0.000 0.000 0.282 8 Y C -0.689 175.215 175.900 0.007 0.000 1.152 8 Y CA 1.841 59.938 58.100 -0.003 0.000 1.136 8 Y CB -1.060 37.394 38.460 -0.009 0.000 0.975 8 Y HN 0.026 nan 8.280 nan 0.000 0.498 9 P HA -0.150 nan 4.420 nan 0.000 0.216 9 P C 0.246 177.506 177.300 -0.067 0.000 1.153 9 P CA 1.974 65.076 63.100 0.003 0.000 0.858 9 P CB -0.344 31.388 31.700 0.055 0.000 0.789 13 A N -0.456 122.347 122.820 -0.029 0.000 1.940 13 A HA -0.253 4.067 4.320 0.000 0.000 0.219 13 A C 2.092 179.688 177.584 0.020 0.000 1.176 13 A CA 2.289 54.327 52.037 0.002 0.000 0.631 13 A CB -1.003 18.003 19.000 0.010 0.000 0.814 13 A HN 0.771 nan 8.150 nan 0.000 0.446 14 H N -0.659 118.402 119.070 -0.015 0.000 2.428 14 H HA 0.164 4.720 4.556 0.000 0.000 0.296 14 H C 2.205 177.456 175.328 -0.127 0.000 1.062 14 H CA 1.364 57.371 56.048 -0.068 0.000 1.350 14 H CB -0.069 29.626 29.762 -0.112 0.000 1.403 14 H HN 0.434 nan 8.280 nan 0.000 0.533 15 A N 0.675 123.549 122.820 0.090 0.000 1.902 15 A HA -0.111 4.209 4.320 0.000 0.000 0.217 15 A C 2.547 180.140 177.584 0.014 0.000 1.181 15 A CA 1.531 53.622 52.037 0.091 0.000 0.623 15 A CB -1.277 17.848 19.000 0.207 0.000 0.818 15 A HN 0.565 nan 8.150 nan 0.000 0.443 16 A N -0.287 122.532 122.820 -0.002 0.000 1.940 16 A HA -0.095 4.225 4.320 0.000 0.000 0.219 16 A C 1.421 178.974 177.584 -0.051 0.000 1.176 16 A CA 1.432 53.456 52.037 -0.021 0.000 0.631 16 A CB -0.410 18.576 19.000 -0.024 0.000 0.814 16 A HN 0.714 nan 8.150 nan 0.000 0.446 20 T N 0.566 115.108 114.554 -0.019 0.000 2.737 20 T HA -0.126 4.224 4.350 0.000 0.000 0.269 20 T C 1.459 176.052 174.700 -0.178 0.000 1.040 20 T CA 1.422 63.439 62.100 -0.138 0.000 1.142 20 T CB -0.262 68.450 68.868 -0.261 0.000 0.861 20 T HN 0.260 nan 8.240 nan 0.000 0.456 21 Y N 1.115 121.404 120.300 -0.018 0.000 2.373 21 Y HA 0.005 4.555 4.550 0.000 0.000 0.293 21 Y C 2.892 178.679 175.900 -0.188 0.000 1.129 21 Y CA 0.395 58.412 58.100 -0.138 0.000 1.226 21 Y CB -0.433 37.870 38.460 -0.262 0.000 1.000 21 Y HN 0.142 nan 8.280 nan 0.000 0.549 22 S N -0.385 115.375 115.700 0.101 0.000 2.356 22 S HA -0.185 4.285 4.470 0.000 0.000 0.223 22 S C 2.413 177.047 174.600 0.057 0.000 1.032 22 S CA 1.345 59.602 58.200 0.096 0.000 1.005 22 S CB -0.904 62.396 63.200 0.165 0.000 0.867 22 S HN 0.648 nan 8.310 nan 0.000 0.449 23 G N 1.037 109.856 108.800 0.032 0.000 2.402 23 G HA2 -0.005 3.955 3.960 0.000 0.000 0.216 23 G HA3 -0.005 3.955 3.960 0.000 0.000 0.216 23 G C 1.545 176.474 174.900 0.048 0.000 1.162 23 G CA 0.850 45.965 45.100 0.026 0.000 0.777 23 G HN 0.569 nan 8.290 nan 0.000 0.539 24 A N 0.517 123.342 122.820 0.007 0.000 1.898 24 A HA 0.146 4.466 4.320 0.000 0.000 0.216 24 A C 2.422 180.036 177.584 0.050 0.000 1.181 24 A CA 1.122 53.168 52.037 0.016 0.000 0.620 24 A CB -0.369 18.617 19.000 -0.023 0.000 0.819 24 A HN 0.344 nan 8.150 nan 0.000 0.442 25 L N -1.712 119.533 121.223 0.036 0.000 2.056 25 L HA -0.189 4.151 4.340 0.000 0.000 0.207 25 L C 2.608 179.503 176.870 0.043 0.000 1.078 25 L CA 1.777 56.627 54.840 0.017 0.000 0.749 25 L CB -0.652 41.371 42.059 -0.059 0.000 0.901 25 L HN 0.625 nan 8.230 nan 0.000 0.433 26 H N -0.120 118.942 119.070 -0.013 0.000 2.321 26 H HA -0.158 4.398 4.556 0.000 0.000 0.300 26 H C 2.167 177.511 175.328 0.028 0.000 1.087 26 H CA 1.789 57.835 56.048 -0.004 0.000 1.319 26 H CB 0.102 29.862 29.762 -0.003 0.000 1.379 26 H HN 0.294 nan 8.280 nan 0.000 0.501 27 A N -0.117 122.798 122.820 0.157 0.000 1.858 27 A HA -0.132 4.189 4.320 0.000 0.000 0.216 27 A C 2.660 180.290 177.584 0.076 0.000 1.190 27 A CA 1.814 53.919 52.037 0.114 0.000 0.617 27 A CB -0.953 18.108 19.000 0.101 0.000 0.827 27 A HN 0.329 nan 8.150 nan 0.000 0.443 28 V N 0.076 120.041 119.914 0.085 0.000 2.407 28 V HA -0.174 3.946 4.120 0.000 0.000 0.248 28 V C 2.788 178.993 176.094 0.185 0.000 1.055 28 V CA 1.876 64.245 62.300 0.115 0.000 1.049 28 V CB -1.526 30.365 31.823 0.113 0.000 0.662 28 V HN 0.622 nan 8.190 nan 0.000 0.455 29 G N -0.295 108.606 108.800 0.170 0.000 2.418 29 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 29 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 29 G C 1.759 176.845 174.900 0.311 0.000 1.158 29 G CA 1.029 46.304 45.100 0.292 0.000 0.771 29 G HN 0.607 nan 8.290 nan 0.000 0.545 30 A N 0.931 123.789 122.820 0.064 0.000 1.898 30 A HA -0.025 4.295 4.320 0.000 0.000 0.216 30 A C 2.105 179.762 177.584 0.123 0.000 1.181 30 A CA 2.081 54.149 52.037 0.052 0.000 0.620 30 A CB -0.370 18.608 19.000 -0.037 0.000 0.819 30 A HN 0.273 nan 8.150 nan 0.000 0.442 31 D N 0.107 120.578 120.400 0.118 0.000 2.084 31 D HA -0.117 4.523 4.640 0.000 0.000 0.194 31 D C 1.846 178.211 176.300 0.107 0.000 0.990 31 D CA 1.151 55.210 54.000 0.099 0.000 0.826 31 D CB -0.419 40.429 40.800 0.081 0.000 0.971 31 D HN 0.472 nan 8.370 nan 0.000 0.453 32 I N 1.101 121.755 120.570 0.140 0.000 2.185 32 I HA -0.336 3.834 4.170 0.000 0.000 0.246 32 I C 2.372 178.516 176.117 0.045 0.000 1.088 32 I CA 1.311 62.645 61.300 0.056 0.000 1.347 32 I CB -0.175 37.845 38.000 0.034 0.000 1.041 32 I HN -0.047 nan 8.210 nan 0.000 0.415 33 A N 0.403 123.342 122.820 0.198 0.000 1.898 33 A HA -0.123 4.197 4.320 0.000 0.000 0.216 33 A C 2.524 180.215 177.584 0.177 0.000 1.181 33 A CA 1.734 53.921 52.037 0.249 0.000 0.620 33 A CB -0.778 18.443 19.000 0.368 0.000 0.819 33 A HN 0.442 nan 8.150 nan 0.000 0.442 34 A N -0.105 122.796 122.820 0.135 0.000 1.898 34 A HA -0.153 4.167 4.320 0.000 0.000 0.216 34 A C 1.942 179.594 177.584 0.114 0.000 1.181 34 A CA 1.540 53.649 52.037 0.119 0.000 0.620 34 A CB -0.498 18.554 19.000 0.088 0.000 0.819 34 A HN 0.608 nan 8.150 nan 0.000 0.442 35 E N -0.724 119.518 120.200 0.070 0.000 2.106 35 E HA -0.204 4.146 4.350 0.000 0.000 0.192 35 E C 2.191 178.797 176.600 0.009 0.000 0.984 35 E CA 0.963 57.380 56.400 0.027 0.000 0.806 35 E CB -0.213 29.488 29.700 0.001 0.000 0.750 35 E HN 0.652 nan 8.360 nan 0.000 0.458 36 Q N 0.670 120.479 119.800 0.016 0.000 2.124 36 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 36 Q C 2.016 178.042 176.000 0.043 0.000 0.977 36 Q CA 1.337 57.135 55.803 -0.009 0.000 0.850 36 Q CB -0.181 28.537 28.738 -0.033 0.000 0.901 36 Q HN 0.500 nan 8.270 nan 0.000 0.429 37 H N -0.607 118.466 119.070 0.006 0.000 2.326 37 H HA -0.047 4.509 4.556 0.000 0.000 0.301 37 H C 1.736 177.029 175.328 -0.058 0.000 1.081 37 H CA 1.278 57.321 56.048 -0.008 0.000 1.334 37 H CB 0.284 30.070 29.762 0.040 0.000 1.385 37 H HN 0.337 nan 8.280 nan 0.000 0.504 38 A N 0.899 123.703 122.820 -0.027 0.000 2.024 38 A HA -0.113 4.207 4.320 0.000 0.000 0.220 38 A C 2.223 179.725 177.584 -0.136 0.000 1.164 38 A CA 1.107 53.092 52.037 -0.087 0.000 0.643 38 A CB -0.545 18.443 19.000 -0.019 0.000 0.806 38 A HN 0.419 nan 8.150 nan 0.000 0.451 39 L N -0.896 120.254 121.223 -0.122 0.000 2.741 39 L HA 0.201 4.541 4.340 0.000 0.000 0.237 39 L C 2.356 179.128 176.870 -0.162 0.000 1.178 39 L CA 0.176 54.946 54.840 -0.118 0.000 0.973 39 L CB -0.106 41.907 42.059 -0.076 0.000 1.255 39 L HN 0.390 nan 8.230 nan 0.000 0.498 40 A N 0.736 123.364 122.820 -0.320 0.000 1.884 40 A HA -0.290 4.030 4.320 0.000 0.000 0.219 40 A C 2.471 179.801 177.584 -0.424 0.000 1.197 40 A CA 2.442 54.117 52.037 -0.603 0.000 0.637 40 A CB -0.743 17.626 19.000 -1.052 0.000 0.827 40 A HN 0.532 nan 8.150 nan 0.000 0.450 41 S N -0.398 115.122 115.700 -0.299 0.000 2.507 41 S HA 0.223 4.694 4.470 0.000 0.000 0.235 41 S C 1.664 176.220 174.600 -0.074 0.000 0.988 41 S CA 1.056 59.159 58.200 -0.161 0.000 0.944 41 S CB -0.402 62.722 63.200 -0.126 0.000 0.762 41 S HN 0.949 nan 8.310 nan 0.000 0.526 42 A N 0.285 123.065 122.820 -0.067 0.000 2.169 42 A HA 0.181 4.501 4.320 0.000 0.000 0.212 42 A C 0.630 178.212 177.584 -0.004 0.000 1.153 42 A CA -0.252 51.757 52.037 -0.046 0.000 0.756 42 A CB -0.374 18.582 19.000 -0.073 0.000 0.813 42 A HN 0.751 nan 8.150 nan 0.000 0.471 43 W N 1.159 122.372 121.300 -0.145 0.000 2.322 43 W HA 0.534 5.194 4.660 0.000 0.000 0.307 43 W C -0.142 176.364 176.519 -0.023 0.000 1.220 43 W CA 0.244 57.533 57.345 -0.094 0.000 1.210 43 W CB 0.189 29.602 29.460 -0.078 0.000 1.223 43 W HN 0.446 nan 8.180 nan 0.000 0.511 44 Q N 2.591 122.470 119.800 0.132 0.000 2.306 44 Q HA 0.574 4.914 4.340 0.000 0.000 0.269 44 Q C 0.565 176.707 176.000 0.237 0.000 1.053 44 Q CA -0.325 55.584 55.803 0.178 0.000 0.879 44 Q CB 0.994 29.753 28.738 0.034 0.000 1.344 44 Q HN 0.752 nan 8.270 nan 0.000 0.464 45 G N -0.156 108.760 108.800 0.194 0.000 3.003 45 G HA2 0.372 4.332 3.960 0.000 0.000 0.266 45 G HA3 0.372 4.332 3.960 0.000 0.000 0.266 45 G C 0.580 175.538 174.900 0.097 0.000 0.755 45 G CA 0.954 46.160 45.100 0.176 0.000 2.061 45 G HN 1.018 nan 8.290 nan 0.000 0.599 46 D N 0.309 120.743 120.400 0.057 0.000 2.154 46 D HA -0.094 4.546 4.640 0.000 0.000 0.211 46 D C 2.242 178.554 176.300 0.021 0.000 0.977 46 D CA 1.389 55.382 54.000 -0.013 0.000 0.869 46 D CB -0.661 40.067 40.800 -0.120 0.000 1.022 46 D HN 0.292 nan 8.370 nan 0.000 0.461 47 T N -0.587 113.997 114.554 0.051 0.000 2.962 47 T HA 0.418 4.768 4.350 0.000 0.000 0.270 47 T C 1.382 176.146 174.700 0.106 0.000 1.088 47 T CA 1.229 63.382 62.100 0.088 0.000 1.127 47 T CB -0.380 68.575 68.868 0.146 0.000 0.883 47 T HN 1.316 nan 8.240 nan 0.000 0.493 51 Y N 0.790 120.637 120.300 -0.755 0.000 2.242 51 Y HA 0.069 4.619 4.550 0.000 0.000 0.291 51 Y C 2.356 178.005 175.900 -0.418 0.000 1.137 51 Y CA 1.484 58.926 58.100 -1.095 0.000 1.181 51 Y CB -0.954 36.979 38.460 -0.878 0.000 0.989 51 Y HN 0.639 nan 8.280 nan 0.000 0.527 52 Q N 1.443 120.750 119.800 -0.823 0.000 2.096 52 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 52 Q C 2.638 178.529 176.000 -0.181 0.000 0.982 52 Q CA 2.177 57.720 55.803 -0.433 0.000 0.850 52 Q CB -0.581 27.869 28.738 -0.480 0.000 0.901 52 Q HN 0.670 nan 8.270 nan 0.000 0.422 53 A N -0.613 122.105 122.820 -0.170 0.000 1.933 53 A HA -0.190 4.130 4.320 0.000 0.000 0.218 53 A C 1.817 179.412 177.584 0.018 0.000 1.175 53 A CA 1.231 53.234 52.037 -0.057 0.000 0.628 53 A CB -0.937 18.048 19.000 -0.025 0.000 0.814 53 A HN 0.648 nan 8.150 nan 0.000 0.444 54 W N 0.298 121.497 121.300 -0.169 0.000 2.407 54 W HA -0.129 4.531 4.660 0.000 0.000 0.305 54 W C 2.369 178.894 176.519 0.010 0.000 1.196 54 W CA 1.806 59.104 57.345 -0.078 0.000 1.311 54 W CB -0.163 29.145 29.460 -0.254 0.000 1.135 54 W HN 0.416 nan 8.180 nan 0.000 0.514 55 Q N 1.034 121.019 119.800 0.308 0.000 2.062 55 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 55 Q C 2.181 178.233 176.000 0.088 0.000 0.996 55 Q CA 3.171 59.133 55.803 0.264 0.000 0.859 55 Q CB -1.012 27.849 28.738 0.205 0.000 0.920 55 Q HN 0.275 nan 8.270 nan 0.000 0.415 56 A N -0.078 122.751 122.820 0.015 0.000 1.902 56 A HA -0.238 4.082 4.320 0.000 0.000 0.217 56 A C 2.056 179.591 177.584 -0.081 0.000 1.181 56 A CA 1.752 53.770 52.037 -0.031 0.000 0.623 56 A CB -0.623 18.354 19.000 -0.039 0.000 0.818 56 A HN 0.599 nan 8.150 nan 0.000 0.443 57 Q N -1.715 118.013 119.800 -0.121 0.000 2.172 57 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 57 Q C 2.010 177.859 176.000 -0.252 0.000 0.964 57 Q CA 1.089 56.787 55.803 -0.176 0.000 0.855 57 Q CB -0.219 28.413 28.738 -0.177 0.000 0.918 57 Q HN 0.918 nan 8.270 nan 0.000 0.444 58 W N 1.854 122.800 121.300 -0.590 0.000 2.354 58 W HA -0.201 4.459 4.660 0.000 0.000 0.315 58 W C 1.249 177.585 176.519 -0.306 0.000 1.206 58 W CA 1.259 58.226 57.345 -0.631 0.000 1.290 58 W CB -0.126 28.785 29.460 -0.915 0.000 1.152 58 W HN 0.197 nan 8.180 nan 0.000 0.489 59 N N 0.757 119.323 118.700 -0.222 0.000 2.120 59 N HA -0.238 4.502 4.740 0.000 0.000 0.188 59 N C 1.594 176.944 175.510 -0.268 0.000 1.024 59 N CA 1.932 54.834 53.050 -0.246 0.000 0.852 59 N CB -0.980 37.461 38.487 -0.076 0.000 1.003 59 N HN 0.260 nan 8.380 nan 0.000 0.424 60 Q N 1.036 120.710 119.800 -0.209 0.000 2.030 60 Q HA 0.051 4.392 4.340 0.000 0.000 0.204 60 Q C 0.589 176.457 176.000 -0.220 0.000 0.986 60 Q CA 1.229 56.928 55.803 -0.173 0.000 0.843 60 Q CB -0.551 28.109 28.738 -0.130 0.000 0.904 60 Q HN 0.376 nan 8.270 nan 0.000 0.420 64 E N 1.164 121.300 120.200 -0.107 0.000 2.107 64 E HA -0.080 4.271 4.350 0.000 0.000 0.191 64 E C 1.736 178.303 176.600 -0.055 0.000 0.982 64 E CA 1.332 57.687 56.400 -0.074 0.000 0.809 64 E CB -0.457 29.192 29.700 -0.085 0.000 0.756 64 E HN 0.172 nan 8.360 nan 0.000 0.459 65 L N 0.170 121.340 121.223 -0.088 0.000 2.056 65 L HA -0.062 4.278 4.340 0.000 0.000 0.207 65 L C 2.610 179.489 176.870 0.014 0.000 1.078 65 L CA 1.431 56.239 54.840 -0.053 0.000 0.749 65 L CB -0.102 41.889 42.059 -0.113 0.000 0.901 65 L HN 0.247 nan 8.230 nan 0.000 0.433 66 V N -0.390 119.526 119.914 0.004 0.000 2.358 66 V HA -0.223 3.897 4.120 0.000 0.000 0.246 66 V C 2.677 178.831 176.094 0.101 0.000 1.047 66 V CA 1.804 64.147 62.300 0.070 0.000 1.035 66 V CB -0.658 31.209 31.823 0.074 0.000 0.658 66 V HN 0.415 nan 8.190 nan 0.000 0.452 67 R N 0.130 120.660 120.500 0.051 0.000 2.081 67 R HA -0.104 4.236 4.340 0.000 0.000 0.235 67 R C 2.457 178.784 176.300 0.044 0.000 1.131 67 R CA 1.457 57.581 56.100 0.040 0.000 0.960 67 R CB -0.583 29.725 30.300 0.013 0.000 0.856 67 R HN 0.531 nan 8.270 nan 0.000 0.436 68 A N 0.236 123.083 122.820 0.045 0.000 1.902 68 A HA -0.221 4.100 4.320 0.000 0.000 0.217 68 A C 1.963 179.583 177.584 0.061 0.000 1.181 68 A CA 1.181 53.242 52.037 0.040 0.000 0.623 68 A CB -0.691 18.329 19.000 0.034 0.000 0.818 68 A HN 0.420 nan 8.150 nan 0.000 0.443 69 Y N 0.055 120.350 120.300 -0.008 0.000 2.242 69 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 69 Y C 2.559 178.466 175.900 0.013 0.000 1.137 69 Y CA 1.792 59.892 58.100 0.001 0.000 1.181 69 Y CB -0.132 38.332 38.460 0.006 0.000 0.989 69 Y HN 0.197 nan 8.280 nan 0.000 0.527 70 R N 0.308 120.871 120.500 0.106 0.000 2.148 70 R HA 0.015 4.355 4.340 0.000 0.000 0.227 70 R C 1.222 177.510 176.300 -0.020 0.000 1.103 70 R CA 0.419 56.545 56.100 0.044 0.000 0.983 70 R CB -0.463 29.879 30.300 0.070 0.000 0.874 70 R HN 0.281 nan 8.270 nan 0.000 0.451 74 T N 0.754 115.311 114.554 0.005 0.000 2.777 74 T HA -0.061 4.289 4.350 0.000 0.000 0.266 74 T C 1.885 176.599 174.700 0.023 0.000 1.040 74 T CA 2.231 64.343 62.100 0.020 0.000 1.141 74 T CB -0.418 68.454 68.868 0.007 0.000 0.868 74 T HN 0.500 nan 8.240 nan 0.000 0.444 75 T N 0.547 115.109 114.554 0.014 0.000 2.803 75 T HA -0.168 4.182 4.350 0.000 0.000 0.269 75 T C 1.730 176.451 174.700 0.035 0.000 1.052 75 T CA 1.703 63.811 62.100 0.014 0.000 1.136 75 T CB -0.326 68.543 68.868 0.001 0.000 0.864 75 T HN 0.580 nan 8.240 nan 0.000 0.467 76 H N 1.080 120.131 119.070 -0.032 0.000 2.307 76 H HA 0.047 4.603 4.556 0.000 0.000 0.303 76 H C 2.238 177.559 175.328 -0.012 0.000 1.073 76 H CA 1.664 57.698 56.048 -0.022 0.000 1.338 76 H CB -0.056 29.702 29.762 -0.007 0.000 1.389 76 H HN 0.383 nan 8.280 nan 0.000 0.503 77 E N 0.167 120.394 120.200 0.046 0.000 2.171 77 E HA -0.255 4.095 4.350 0.000 0.000 0.197 77 E C 2.256 178.829 176.600 -0.046 0.000 0.997 77 E CA 1.261 57.656 56.400 -0.007 0.000 0.810 77 E CB -0.052 29.677 29.700 0.047 0.000 0.738 77 E HN 0.649 nan 8.360 nan 0.000 0.467 78 Q N 0.258 120.038 119.800 -0.033 0.000 2.181 78 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 78 Q C 1.798 177.770 176.000 -0.046 0.000 0.980 78 Q CA 1.147 56.934 55.803 -0.028 0.000 0.862 78 Q CB 0.011 28.739 28.738 -0.018 0.000 0.905 78 Q HN 0.317 nan 8.270 nan 0.000 0.429 79 N N -0.145 118.496 118.700 -0.098 0.000 2.173 79 N HA -0.046 4.694 4.740 0.000 0.000 0.184 79 N C 0.870 176.325 175.510 -0.091 0.000 1.025 79 N CA 0.801 53.788 53.050 -0.104 0.000 0.852 79 N CB -0.622 37.771 38.487 -0.156 0.000 0.998 79 N HN 0.100 nan 8.380 nan 0.000 0.427 82 A N 0.000 122.832 122.820 0.021 0.000 0.000 82 A HA 0.000 4.320 4.320 0.000 0.000 0.000 82 A CA 0.000 52.042 52.037 0.009 0.000 0.000 82 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 82 A HN 0.000 nan 8.150 nan 0.000 0.000