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_B DATA FIRST_RESID 7 DATA SEQUENCE NYPAXLAHAA EXNTYSGALH AVGADIAAEQ HALASAWQGD TGXTYQAWQA DATA SEQUENCE QWNQAXEELV RAYRAXATTH EQNTXAXSAR 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.582 175.510 0.120 0.000 1.280 7 N CA 0.000 53.092 53.050 0.069 0.000 0.885 7 N CB 0.000 38.525 38.487 0.063 0.000 1.341 8 Y N 0.679 120.976 120.300 -0.005 0.000 2.128 8 Y HA 0.133 4.683 4.550 0.000 0.000 0.284 8 Y C -1.100 174.812 175.900 0.019 0.000 1.154 8 Y CA 1.712 59.810 58.100 -0.004 0.000 1.149 8 Y CB -1.417 37.040 38.460 -0.006 0.000 0.976 8 Y HN 0.599 nan 8.280 nan 0.000 0.505 9 P HA -0.045 nan 4.420 nan 0.000 0.215 9 P C 0.486 177.773 177.300 -0.022 0.000 1.157 9 P CA 1.776 64.789 63.100 -0.145 0.000 0.863 9 P CB -0.469 31.190 31.700 -0.069 0.000 0.787 13 A N -0.284 122.585 122.820 0.081 0.000 1.877 13 A HA -0.213 4.107 4.320 0.000 0.000 0.216 13 A C 1.881 179.526 177.584 0.101 0.000 1.186 13 A CA 2.293 54.375 52.037 0.075 0.000 0.620 13 A CB -0.840 18.205 19.000 0.075 0.000 0.822 13 A HN 0.643 nan 8.150 nan 0.000 0.443 14 H N -0.151 118.953 119.070 0.058 0.000 2.387 14 H HA 0.028 4.584 4.556 0.000 0.000 0.299 14 H C 2.431 177.752 175.328 -0.011 0.000 1.099 14 H CA 1.497 57.549 56.048 0.006 0.000 1.315 14 H CB -0.354 29.372 29.762 -0.061 0.000 1.380 14 H HN 0.518 nan 8.280 nan 0.000 0.513 15 A N 0.884 123.846 122.820 0.237 0.000 1.851 15 A HA -0.187 4.133 4.320 0.000 0.000 0.216 15 A C 2.604 180.258 177.584 0.116 0.000 1.195 15 A CA 2.065 54.233 52.037 0.218 0.000 0.622 15 A CB -1.316 17.856 19.000 0.286 0.000 0.831 15 A HN 0.482 nan 8.150 nan 0.000 0.444 16 A N -0.371 122.498 122.820 0.083 0.000 1.940 16 A HA -0.115 4.205 4.320 0.000 0.000 0.219 16 A C 1.431 179.029 177.584 0.022 0.000 1.176 16 A CA 1.460 53.521 52.037 0.039 0.000 0.631 16 A CB -0.530 18.478 19.000 0.012 0.000 0.814 16 A HN 0.729 nan 8.150 nan 0.000 0.446 20 T N 0.669 115.199 114.554 -0.039 0.000 2.684 20 T HA -0.092 4.258 4.350 0.000 0.000 0.267 20 T C 1.528 176.098 174.700 -0.216 0.000 1.036 20 T CA 1.419 63.403 62.100 -0.194 0.000 1.148 20 T CB -0.243 68.386 68.868 -0.399 0.000 0.863 20 T HN 0.238 nan 8.240 nan 0.000 0.436 21 Y N 1.383 121.678 120.300 -0.007 0.000 2.337 21 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 21 Y C 2.937 178.726 175.900 -0.184 0.000 1.123 21 Y CA 0.371 58.392 58.100 -0.132 0.000 1.201 21 Y CB -0.628 37.680 38.460 -0.253 0.000 1.011 21 Y HN 0.133 nan 8.280 nan 0.000 0.545 22 S N -0.145 115.605 115.700 0.083 0.000 2.365 22 S HA -0.226 4.244 4.470 0.000 0.000 0.225 22 S C 2.428 177.061 174.600 0.055 0.000 1.039 22 S CA 1.469 59.724 58.200 0.092 0.000 1.033 22 S CB -1.073 62.234 63.200 0.179 0.000 0.887 22 S HN 0.645 nan 8.310 nan 0.000 0.447 23 G N 1.132 109.953 108.800 0.035 0.000 2.408 23 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 23 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 23 G C 1.555 176.491 174.900 0.061 0.000 1.150 23 G CA 0.879 45.998 45.100 0.033 0.000 0.776 23 G HN 0.582 nan 8.290 nan 0.000 0.542 24 A N 0.817 123.651 122.820 0.023 0.000 1.858 24 A HA 0.064 4.384 4.320 0.000 0.000 0.216 24 A C 2.440 180.061 177.584 0.061 0.000 1.190 24 A CA 1.343 53.400 52.037 0.034 0.000 0.617 24 A CB -0.565 18.445 19.000 0.018 0.000 0.827 24 A HN 0.332 nan 8.150 nan 0.000 0.443 25 L N -1.441 119.807 121.223 0.042 0.000 2.013 25 L HA -0.286 4.054 4.340 0.000 0.000 0.212 25 L C 2.668 179.575 176.870 0.062 0.000 1.073 25 L CA 2.103 56.957 54.840 0.024 0.000 0.753 25 L CB -0.754 41.275 42.059 -0.050 0.000 0.890 25 L HN 0.689 nan 8.230 nan 0.000 0.432 26 H N -0.280 118.786 119.070 -0.007 0.000 2.270 26 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 26 H C 2.166 177.515 175.328 0.035 0.000 1.077 26 H CA 1.831 57.880 56.048 0.003 0.000 1.294 26 H CB -0.077 29.686 29.762 0.002 0.000 1.371 26 H HN 0.279 nan 8.280 nan 0.000 0.491 27 A N 0.044 122.937 122.820 0.121 0.000 1.884 27 A HA -0.209 4.111 4.320 0.000 0.000 0.219 27 A C 2.684 180.290 177.584 0.037 0.000 1.197 27 A CA 2.336 54.414 52.037 0.069 0.000 0.637 27 A CB -1.137 17.917 19.000 0.090 0.000 0.827 27 A HN 0.359 nan 8.150 nan 0.000 0.450 28 V N -0.288 119.665 119.914 0.066 0.000 2.548 28 V HA -0.110 4.010 4.120 0.000 0.000 0.249 28 V C 2.754 178.947 176.094 0.165 0.000 1.055 28 V CA 1.716 64.075 62.300 0.099 0.000 1.065 28 V CB -1.381 30.505 31.823 0.106 0.000 0.681 28 V HN 0.638 nan 8.190 nan 0.000 0.462 29 G N -0.134 108.759 108.800 0.156 0.000 2.402 29 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 29 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 29 G C 1.776 176.858 174.900 0.303 0.000 1.162 29 G CA 0.993 46.272 45.100 0.299 0.000 0.777 29 G HN 0.581 nan 8.290 nan 0.000 0.539 30 A N 0.922 123.762 122.820 0.034 0.000 1.902 30 A HA -0.086 4.234 4.320 0.000 0.000 0.217 30 A C 2.101 179.742 177.584 0.095 0.000 1.181 30 A CA 2.221 54.267 52.037 0.013 0.000 0.623 30 A CB -0.571 18.348 19.000 -0.136 0.000 0.818 30 A HN 0.348 nan 8.150 nan 0.000 0.443 31 D N -0.130 120.323 120.400 0.087 0.000 2.144 31 D HA -0.118 4.522 4.640 0.000 0.000 0.199 31 D C 1.708 178.064 176.300 0.095 0.000 0.984 31 D CA 1.238 55.287 54.000 0.080 0.000 0.834 31 D CB -0.230 40.610 40.800 0.067 0.000 0.955 31 D HN 0.491 nan 8.370 nan 0.000 0.465 32 I N 0.303 120.959 120.570 0.144 0.000 2.202 32 I HA -0.211 3.959 4.170 0.000 0.000 0.242 32 I C 2.502 178.651 176.117 0.053 0.000 1.091 32 I CA 0.901 62.243 61.300 0.070 0.000 1.368 32 I CB -0.299 37.737 38.000 0.060 0.000 1.058 32 I HN 0.004 nan 8.210 nan 0.000 0.410 33 A N 0.948 123.898 122.820 0.216 0.000 1.884 33 A HA -0.321 3.999 4.320 0.000 0.000 0.219 33 A C 2.531 180.217 177.584 0.170 0.000 1.197 33 A CA 2.492 54.682 52.037 0.255 0.000 0.637 33 A CB -1.149 18.056 19.000 0.343 0.000 0.827 33 A HN 0.462 nan 8.150 nan 0.000 0.450 34 A N -0.893 122.002 122.820 0.126 0.000 1.883 34 A HA -0.194 4.126 4.320 0.000 0.000 0.217 34 A C 1.989 179.635 177.584 0.104 0.000 1.186 34 A CA 1.796 53.895 52.037 0.104 0.000 0.624 34 A CB -0.530 18.512 19.000 0.071 0.000 0.822 34 A HN 0.547 nan 8.150 nan 0.000 0.444 35 E N -0.661 119.575 120.200 0.059 0.000 2.110 35 E HA -0.207 4.144 4.350 0.000 0.000 0.193 35 E C 2.191 178.787 176.600 -0.007 0.000 0.988 35 E CA 1.135 57.545 56.400 0.017 0.000 0.804 35 E CB -0.308 29.387 29.700 -0.008 0.000 0.745 35 E HN 0.726 nan 8.360 nan 0.000 0.458 36 Q N 0.378 120.173 119.800 -0.009 0.000 2.124 36 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 36 Q C 2.118 178.108 176.000 -0.017 0.000 0.977 36 Q CA 1.166 56.937 55.803 -0.053 0.000 0.850 36 Q CB -0.215 28.460 28.738 -0.105 0.000 0.901 36 Q HN 0.483 nan 8.270 nan 0.000 0.429 37 H N -0.299 118.757 119.070 -0.023 0.000 2.326 37 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 37 H C 1.717 176.989 175.328 -0.092 0.000 1.081 37 H CA 1.526 57.552 56.048 -0.038 0.000 1.334 37 H CB 0.163 29.941 29.762 0.026 0.000 1.385 37 H HN 0.324 nan 8.280 nan 0.000 0.504 38 A N 1.034 123.830 122.820 -0.040 0.000 2.032 38 A HA -0.112 4.208 4.320 0.000 0.000 0.221 38 A C 2.261 179.752 177.584 -0.154 0.000 1.165 38 A CA 1.206 53.188 52.037 -0.092 0.000 0.645 38 A CB -0.579 18.414 19.000 -0.011 0.000 0.807 38 A HN 0.442 nan 8.150 nan 0.000 0.453 39 L N -0.939 120.195 121.223 -0.148 0.000 2.791 39 L HA 0.223 4.563 4.340 0.000 0.000 0.239 39 L C 2.232 178.991 176.870 -0.184 0.000 1.203 39 L CA 0.171 54.930 54.840 -0.135 0.000 1.002 39 L CB 0.011 42.021 42.059 -0.082 0.000 1.295 39 L HN 0.376 nan 8.230 nan 0.000 0.504 40 A N 0.491 123.083 122.820 -0.380 0.000 1.908 40 A HA -0.240 4.080 4.320 0.000 0.000 0.218 40 A C 2.490 179.812 177.584 -0.437 0.000 1.181 40 A CA 2.224 53.844 52.037 -0.695 0.000 0.627 40 A CB -0.497 17.778 19.000 -1.207 0.000 0.818 40 A HN 0.540 nan 8.150 nan 0.000 0.445 41 S N -0.242 115.287 115.700 -0.284 0.000 2.442 41 S HA 0.149 4.619 4.470 0.000 0.000 0.236 41 S C 1.735 176.295 174.600 -0.066 0.000 1.007 41 S CA 1.064 59.176 58.200 -0.147 0.000 0.965 41 S CB -0.433 62.696 63.200 -0.118 0.000 0.773 41 S HN 0.925 nan 8.310 nan 0.000 0.504 42 A N 0.043 122.828 122.820 -0.060 0.000 2.251 42 A HA 0.209 4.529 4.320 0.000 0.000 0.209 42 A C 0.509 178.091 177.584 -0.004 0.000 1.187 42 A CA -0.369 51.643 52.037 -0.041 0.000 0.823 42 A CB -0.375 18.584 19.000 -0.069 0.000 0.846 42 A HN 0.735 nan 8.150 nan 0.000 0.486 43 W N 2.349 123.561 121.300 -0.146 0.000 2.351 43 W HA 0.433 5.093 4.660 -0.000 0.000 0.311 43 W C -0.477 176.026 176.519 -0.028 0.000 1.168 43 W CA -0.272 57.014 57.345 -0.099 0.000 1.200 43 W CB 0.997 30.401 29.460 -0.093 0.000 1.221 43 W HN 0.473 nan 8.180 nan 0.000 0.519 44 Q N 3.516 123.324 119.800 0.013 0.000 2.552 44 Q HA 0.491 4.831 4.340 0.000 0.000 0.289 44 Q C -0.350 175.713 176.000 0.106 0.000 1.097 44 Q CA -0.803 55.076 55.803 0.127 0.000 0.812 44 Q CB 1.040 29.788 28.738 0.017 0.000 1.460 44 Q HN 0.625 nan 8.270 nan 0.000 0.452 45 G N 0.176 109.064 108.800 0.147 0.000 3.101 45 G HA2 0.333 4.293 3.960 0.000 0.000 0.272 45 G HA3 0.333 4.293 3.960 0.000 0.000 0.272 45 G C 0.614 175.538 174.900 0.040 0.000 0.801 45 G CA 0.419 45.605 45.100 0.143 0.000 1.978 45 G HN 0.798 nan 8.290 nan 0.000 0.591 46 D N 1.029 121.401 120.400 -0.046 0.000 2.081 46 D HA -0.164 4.476 4.640 0.000 0.000 0.194 46 D C 2.348 178.635 176.300 -0.023 0.000 0.986 46 D CA 1.907 55.860 54.000 -0.078 0.000 0.837 46 D CB -0.916 39.779 40.800 -0.176 0.000 0.985 46 D HN 0.357 nan 8.370 nan 0.000 0.448 47 T N -0.993 113.561 114.554 -0.001 0.000 2.803 47 T HA 0.400 4.750 4.350 0.000 0.000 0.269 47 T C 1.467 176.204 174.700 0.062 0.000 1.052 47 T CA 1.331 63.456 62.100 0.040 0.000 1.136 47 T CB -0.331 68.584 68.868 0.079 0.000 0.864 47 T HN 1.551 nan 8.240 nan 0.000 0.467 51 Y N 1.006 120.876 120.300 -0.717 0.000 2.242 51 Y HA 0.065 4.616 4.550 0.000 0.000 0.291 51 Y C 2.273 177.884 175.900 -0.481 0.000 1.137 51 Y CA 1.504 58.828 58.100 -1.293 0.000 1.181 51 Y CB -0.856 36.855 38.460 -1.248 0.000 0.989 51 Y HN 0.645 nan 8.280 nan 0.000 0.527 52 Q N 1.514 120.781 119.800 -0.890 0.000 2.020 52 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 52 Q C 2.709 178.596 176.000 -0.189 0.000 0.982 52 Q CA 2.262 57.755 55.803 -0.516 0.000 0.838 52 Q CB -0.745 27.680 28.738 -0.521 0.000 0.899 52 Q HN 0.638 nan 8.270 nan 0.000 0.423 53 A N -0.173 122.562 122.820 -0.142 0.000 1.917 53 A HA -0.244 4.076 4.320 0.000 0.000 0.219 53 A C 1.897 179.512 177.584 0.052 0.000 1.182 53 A CA 1.676 53.700 52.037 -0.021 0.000 0.633 53 A CB -1.201 17.815 19.000 0.027 0.000 0.819 53 A HN 0.668 nan 8.150 nan 0.000 0.448 54 W N 0.189 121.424 121.300 -0.109 0.000 2.381 54 W HA -0.167 4.493 4.660 -0.000 0.000 0.301 54 W C 2.437 178.974 176.519 0.030 0.000 1.205 54 W CA 1.973 59.306 57.345 -0.021 0.000 1.285 54 W CB -0.186 29.204 29.460 -0.116 0.000 1.133 54 W HN 0.444 nan 8.180 nan 0.000 0.521 55 Q N 0.963 120.934 119.800 0.285 0.000 2.045 55 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 55 Q C 2.168 178.218 176.000 0.084 0.000 0.991 55 Q CA 3.038 58.986 55.803 0.242 0.000 0.851 55 Q CB -1.041 27.820 28.738 0.205 0.000 0.911 55 Q HN 0.264 nan 8.270 nan 0.000 0.418 56 A N -0.005 122.826 122.820 0.018 0.000 1.877 56 A HA -0.225 4.095 4.320 0.000 0.000 0.216 56 A C 2.082 179.627 177.584 -0.065 0.000 1.186 56 A CA 1.689 53.713 52.037 -0.021 0.000 0.620 56 A CB -0.619 18.362 19.000 -0.030 0.000 0.822 56 A HN 0.579 nan 8.150 nan 0.000 0.443 57 Q N -1.649 118.093 119.800 -0.098 0.000 2.119 57 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 57 Q C 2.041 177.904 176.000 -0.228 0.000 0.972 57 Q CA 1.221 56.935 55.803 -0.148 0.000 0.847 57 Q CB -0.250 28.405 28.738 -0.138 0.000 0.903 57 Q HN 0.916 nan 8.270 nan 0.000 0.433 58 W N 1.880 122.835 121.300 -0.574 0.000 2.333 58 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 58 W C 1.304 177.637 176.519 -0.310 0.000 1.215 58 W CA 1.362 58.323 57.345 -0.640 0.000 1.278 58 W CB -0.176 28.661 29.460 -1.038 0.000 1.154 58 W HN 0.206 nan 8.180 nan 0.000 0.486 59 N N 0.691 119.279 118.700 -0.186 0.000 2.058 59 N HA -0.232 4.508 4.740 0.000 0.000 0.191 59 N C 1.624 176.987 175.510 -0.244 0.000 1.037 59 N CA 1.918 54.848 53.050 -0.200 0.000 0.848 59 N CB -1.024 37.437 38.487 -0.043 0.000 1.021 59 N HN 0.223 nan 8.380 nan 0.000 0.422 60 Q N 0.808 120.499 119.800 -0.183 0.000 2.077 60 Q HA 0.025 4.365 4.340 0.000 0.000 0.206 60 Q C 0.621 176.502 176.000 -0.198 0.000 0.989 60 Q CA 1.385 57.096 55.803 -0.152 0.000 0.853 60 Q CB -0.452 28.218 28.738 -0.114 0.000 0.907 60 Q HN 0.424 nan 8.270 nan 0.000 0.418 64 E N 0.860 121.008 120.200 -0.087 0.000 2.208 64 E HA 0.010 4.360 4.350 0.000 0.000 0.193 64 E C 2.121 178.696 176.600 -0.043 0.000 0.988 64 E CA 1.384 57.749 56.400 -0.058 0.000 0.828 64 E CB -0.029 29.633 29.700 -0.064 0.000 0.763 64 E HN 0.440 nan 8.360 nan 0.000 0.478 65 L N 1.275 122.455 121.223 -0.072 0.000 2.005 65 L HA -0.110 4.230 4.340 0.000 0.000 0.207 65 L C 2.407 179.287 176.870 0.018 0.000 1.072 65 L CA 1.197 56.011 54.840 -0.043 0.000 0.744 65 L CB -0.239 41.758 42.059 -0.103 0.000 0.895 65 L HN 0.014 nan 8.230 nan 0.000 0.433 66 V N -0.091 119.827 119.914 0.007 0.000 2.407 66 V HA -0.272 3.848 4.120 0.000 0.000 0.248 66 V C 2.710 178.857 176.094 0.089 0.000 1.055 66 V CA 2.025 64.364 62.300 0.064 0.000 1.049 66 V CB -0.718 31.147 31.823 0.070 0.000 0.662 66 V HN 0.436 nan 8.190 nan 0.000 0.455 67 R N -0.129 120.398 120.500 0.045 0.000 2.092 67 R HA -0.059 4.281 4.340 0.000 0.000 0.231 67 R C 2.453 178.778 176.300 0.042 0.000 1.119 67 R CA 1.285 57.407 56.100 0.036 0.000 0.970 67 R CB -0.531 29.775 30.300 0.010 0.000 0.864 67 R HN 0.539 nan 8.270 nan 0.000 0.440 68 A N 0.378 123.225 122.820 0.046 0.000 1.883 68 A HA -0.237 4.083 4.320 0.000 0.000 0.217 68 A C 1.966 179.587 177.584 0.062 0.000 1.186 68 A CA 1.302 53.365 52.037 0.043 0.000 0.624 68 A CB -0.777 18.248 19.000 0.043 0.000 0.822 68 A HN 0.415 nan 8.150 nan 0.000 0.444 69 Y N 0.069 120.367 120.300 -0.003 0.000 2.242 69 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 69 Y C 2.595 178.506 175.900 0.019 0.000 1.137 69 Y CA 1.867 59.972 58.100 0.008 0.000 1.181 69 Y CB -0.139 38.330 38.460 0.016 0.000 0.989 69 Y HN 0.227 nan 8.280 nan 0.000 0.527 70 R N 0.282 120.868 120.500 0.142 0.000 2.115 70 R HA -0.008 4.332 4.340 0.000 0.000 0.230 70 R C 1.313 177.616 176.300 0.005 0.000 1.111 70 R CA 0.389 56.536 56.100 0.079 0.000 0.976 70 R CB -0.482 29.863 30.300 0.074 0.000 0.870 70 R HN 0.271 nan 8.270 nan 0.000 0.445 74 T N 0.869 115.442 114.554 0.032 0.000 2.770 74 T HA -0.049 4.301 4.350 0.000 0.000 0.263 74 T C 1.954 176.675 174.700 0.035 0.000 1.039 74 T CA 2.290 64.411 62.100 0.035 0.000 1.142 74 T CB -0.443 68.436 68.868 0.018 0.000 0.868 74 T HN 0.524 nan 8.240 nan 0.000 0.435 75 T N 0.706 115.276 114.554 0.026 0.000 2.720 75 T HA -0.167 4.183 4.350 0.000 0.000 0.268 75 T C 1.778 176.500 174.700 0.037 0.000 1.037 75 T CA 1.724 63.836 62.100 0.020 0.000 1.144 75 T CB -0.442 68.432 68.868 0.010 0.000 0.864 75 T HN 0.547 nan 8.240 nan 0.000 0.444 76 H N 1.355 120.412 119.070 -0.022 0.000 2.353 76 H HA -0.011 4.545 4.556 0.000 0.000 0.300 76 H C 2.530 177.867 175.328 0.016 0.000 1.090 76 H CA 2.403 58.447 56.048 -0.008 0.000 1.327 76 H CB -0.352 29.404 29.762 -0.010 0.000 1.383 76 H HN 0.472 nan 8.280 nan 0.000 0.508 77 E N -0.147 120.088 120.200 0.058 0.000 2.031 77 E HA -0.210 4.140 4.350 0.000 0.000 0.193 77 E C 2.373 178.965 176.600 -0.014 0.000 0.994 77 E CA 1.975 58.392 56.400 0.029 0.000 0.800 77 E CB -1.567 28.175 29.700 0.071 0.000 0.752 77 E HN 0.820 nan 8.360 nan 0.000 0.447 78 Q N 0.804 120.598 119.800 -0.010 0.000 2.224 78 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 78 Q C 2.012 177.986 176.000 -0.043 0.000 0.970 78 Q CA 1.768 57.560 55.803 -0.019 0.000 0.865 78 Q CB -0.914 27.818 28.738 -0.011 0.000 0.922 78 Q HN 0.763 nan 8.270 nan 0.000 0.445 79 N N -0.500 118.159 118.700 -0.069 0.000 2.135 79 N HA -0.086 4.654 4.740 0.000 0.000 0.186 79 N C 0.462 175.907 175.510 -0.107 0.000 1.027 79 N CA 1.348 54.346 53.050 -0.086 0.000 0.849 79 N CB 0.067 38.496 38.487 -0.096 0.000 1.002 79 N HN 0.516 nan 8.380 nan 0.000 0.425 85 A N 2.300 125.004 122.820 -0.193 0.000 2.119 85 A HA 0.554 4.874 4.320 0.000 0.000 0.217 85 A C 1.657 179.188 177.584 -0.089 0.000 1.153 85 A CA 1.152 53.114 52.037 -0.126 0.000 0.692 85 A CB -1.066 17.871 19.000 -0.105 0.000 0.799 85 A HN 1.059 nan 8.150 nan 0.000 0.458 86 R N 0.000 120.448 120.500 -0.086 0.000 2.786 86 R HA 0.000 4.340 4.340 0.000 0.000 0.208 86 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 86 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 86 R HN 0.000 nan 8.270 nan 0.000 0.535