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 1hcq_1_B DATA FIRST_RESID 4 DATA SEQUENCE TRYCAVCNDY ASGYHYGVWS CEGCKAFFKR SIQGHNDYMC PATNQCTIDK DATA SEQUENCE NRRKSCQACR LRKCYEVGMM K 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 4 T HA 0.000 nan 4.350 nan 0.000 0.000 4 T C 0.000 174.395 174.700 -0.508 0.000 0.000 4 T CA 0.000 61.912 62.100 -0.313 0.000 0.000 4 T CB 0.000 68.720 68.868 -0.246 0.000 0.000 5 R N 1.779 121.983 120.500 -0.493 0.000 2.540 5 R HA 0.649 4.989 4.340 0.000 0.000 0.287 5 R C -1.190 174.875 176.300 -0.392 0.000 0.980 5 R CA -0.705 55.094 56.100 -0.501 0.000 0.966 5 R CB 1.183 31.162 30.300 -0.536 0.000 1.106 5 R HN 0.513 nan 8.270 nan 0.000 0.480 6 Y N -0.430 119.891 120.300 0.035 0.000 2.409 6 Y HA 0.177 4.727 4.550 0.000 0.000 0.343 6 Y C 0.476 176.444 175.900 0.113 0.000 0.973 6 Y CA -1.112 57.031 58.100 0.070 0.000 1.064 6 Y CB 1.395 39.854 38.460 -0.003 0.000 1.207 6 Y HN 0.609 nan 8.280 nan 0.000 0.452 7 C N 2.976 122.459 119.300 0.305 0.000 2.334 7 C HA 0.181 4.641 4.460 0.000 0.000 0.395 7 C C 1.730 176.819 174.990 0.166 0.000 1.507 7 C CA 0.617 59.766 59.018 0.219 0.000 1.494 7 C CB -1.163 26.662 27.740 0.142 0.000 2.509 7 C HN 1.015 nan 8.230 nan 0.000 0.599 8 A N 4.738 127.655 122.820 0.162 0.000 2.066 8 A HA 0.027 4.347 4.320 0.000 0.000 0.218 8 A C 1.890 179.510 177.584 0.059 0.000 1.157 8 A CA 1.887 53.992 52.037 0.115 0.000 0.670 8 A CB -0.253 18.815 19.000 0.113 0.000 0.804 8 A HN 0.863 nan 8.150 nan 0.000 0.453 9 V N -0.931 119.010 119.914 0.045 0.000 2.341 9 V HA -0.174 3.946 4.120 0.000 0.000 0.240 9 V C 2.510 178.601 176.094 -0.005 0.000 1.035 9 V CA 1.834 64.142 62.300 0.014 0.000 1.033 9 V CB -0.360 31.465 31.823 0.004 0.000 0.678 9 V HN 0.854 nan 8.190 nan 0.000 0.464 10 C N -1.988 117.308 119.300 -0.007 0.000 3.228 10 C HA 0.465 4.925 4.460 0.000 0.000 0.290 10 C C 1.128 176.085 174.990 -0.054 0.000 1.301 10 C CA -0.099 58.895 59.018 -0.040 0.000 1.703 10 C CB -0.955 26.753 27.740 -0.054 0.000 2.141 10 C HN 0.676 nan 8.230 nan 0.000 0.656 11 N N 0.954 119.639 118.700 -0.023 0.000 2.925 11 N HA -0.149 4.591 4.740 0.000 0.000 0.244 11 N C -0.461 174.974 175.510 -0.125 0.000 1.000 11 N CA 1.357 54.364 53.050 -0.072 0.000 0.895 11 N CB -1.441 36.945 38.487 -0.168 0.000 1.119 11 N HN 0.819 nan 8.380 nan 0.000 0.569 12 D N -0.705 119.664 120.400 -0.052 0.000 2.380 12 D HA 0.091 4.731 4.640 0.000 0.000 0.254 12 D C -0.051 176.281 176.300 0.053 0.000 1.288 12 D CA 0.038 53.984 54.000 -0.090 0.000 1.008 12 D CB 0.286 41.084 40.800 -0.002 0.000 1.099 12 D HN 0.092 nan 8.370 nan 0.000 0.537 13 Y N -0.085 120.371 120.300 0.260 0.000 2.526 13 Y HA 0.367 4.917 4.550 0.000 0.000 0.330 13 Y C 1.001 177.024 175.900 0.206 0.000 1.156 13 Y CA -0.437 57.835 58.100 0.287 0.000 1.419 13 Y CB 0.147 38.710 38.460 0.171 0.000 1.250 13 Y HN 0.265 nan 8.280 nan 0.000 0.540 14 A N 1.838 124.870 122.820 0.352 0.000 2.346 14 A HA 0.364 4.684 4.320 0.000 0.000 0.252 14 A C 1.122 178.901 177.584 0.326 0.000 1.089 14 A CA 0.224 52.472 52.037 0.351 0.000 0.797 14 A CB 0.150 19.429 19.000 0.465 0.000 1.047 14 A HN 0.870 nan 8.150 nan 0.000 0.494 15 S N 0.033 115.943 115.700 0.349 0.000 2.539 15 S HA 0.524 4.994 4.470 0.000 0.000 0.226 15 S C 0.771 175.540 174.600 0.282 0.000 1.054 15 S CA 0.826 59.217 58.200 0.318 0.000 0.910 15 S CB -0.051 63.339 63.200 0.316 0.000 0.818 15 S HN 2.153 nan 8.310 nan 0.000 0.490 16 G N -0.224 108.656 108.800 0.132 0.000 2.427 16 G HA2 0.401 4.361 3.960 0.000 0.000 0.306 16 G HA3 0.401 4.361 3.960 0.000 0.000 0.306 16 G C -2.314 172.074 174.900 -0.853 0.000 1.280 16 G CA -0.793 44.079 45.100 -0.380 0.000 0.837 16 G HN 0.201 nan 8.290 nan 0.000 0.482 17 Y N 2.154 121.703 120.300 -1.252 0.000 2.417 17 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 17 Y C -0.198 175.184 175.900 -0.863 0.000 0.961 17 Y CA -0.621 56.760 58.100 -1.197 0.000 1.215 17 Y CB 0.397 38.111 38.460 -1.243 0.000 1.120 17 Y HN 0.432 nan 8.280 nan 0.000 0.499 18 H N 5.637 124.447 119.070 -0.433 0.000 2.495 18 H HA 0.167 4.723 4.556 0.000 0.000 0.348 18 H C -0.379 174.750 175.328 -0.330 0.000 1.113 18 H CA -0.827 55.015 56.048 -0.343 0.000 1.195 18 H CB 1.020 30.698 29.762 -0.140 0.000 1.521 18 H HN 0.855 nan 8.280 nan 0.000 0.509 19 Y N 1.086 121.315 120.300 -0.117 0.000 4.396 19 Y HA -0.312 4.238 4.550 0.000 0.000 0.216 19 Y C 1.589 177.300 175.900 -0.315 0.000 1.080 19 Y CA 1.500 59.490 58.100 -0.184 0.000 1.811 19 Y CB -1.667 36.634 38.460 -0.264 0.000 1.591 19 Y HN 1.122 nan 8.280 nan 0.000 0.626 20 G N -2.039 106.505 108.800 -0.427 0.000 2.192 20 G HA2 0.062 4.022 3.960 0.000 0.000 0.193 20 G HA3 0.062 4.022 3.960 0.000 0.000 0.193 20 G C -0.126 174.176 174.900 -0.997 0.000 0.999 20 G CA -0.075 44.693 45.100 -0.553 0.000 0.659 20 G HN 1.430 nan 8.290 nan 0.000 0.503 21 V N -3.783 115.464 119.914 -1.112 0.000 3.181 21 V HA 0.900 5.020 4.120 0.000 0.000 0.307 21 V C -0.793 174.848 176.094 -0.755 0.000 1.310 21 V CA -2.087 59.732 62.300 -0.802 0.000 1.067 21 V CB 1.166 32.836 31.823 -0.256 0.000 1.081 21 V HN 0.506 nan 8.190 nan 0.000 0.453 22 W N 1.875 123.093 121.300 -0.138 0.000 2.266 22 W HA 0.736 5.396 4.660 0.000 0.000 0.317 22 W C 0.611 177.155 176.519 0.042 0.000 1.310 22 W CA 1.132 58.487 57.345 0.017 0.000 1.207 22 W CB 1.091 30.612 29.460 0.101 0.000 1.199 22 W HN 1.039 nan 8.180 nan 0.000 0.544 23 S N 2.958 118.818 115.700 0.266 0.000 2.547 23 S HA 0.568 5.038 4.470 0.000 0.000 0.270 23 S C -0.176 174.622 174.600 0.330 0.000 1.150 23 S CA -1.238 57.121 58.200 0.265 0.000 0.850 23 S CB -0.052 63.258 63.200 0.183 0.000 1.118 23 S HN 0.804 nan 8.310 nan 0.000 0.461 24 C N 2.071 121.497 119.300 0.210 0.000 2.705 24 C HA 0.573 5.033 4.460 0.000 0.000 0.365 24 C C 1.908 176.944 174.990 0.078 0.000 1.353 24 C CA -0.304 58.812 59.018 0.163 0.000 2.339 24 C CB -0.432 27.378 27.740 0.117 0.000 2.576 24 C HN 0.948 nan 8.230 nan 0.000 0.716 25 E N 1.081 121.310 120.200 0.049 0.000 2.204 25 E HA -0.028 4.322 4.350 0.000 0.000 0.194 25 E C 2.227 178.827 176.600 0.001 0.000 0.989 25 E CA 1.643 58.025 56.400 -0.031 0.000 0.824 25 E CB -0.686 29.010 29.700 -0.007 0.000 0.756 25 E HN 1.008 nan 8.360 nan 0.000 0.477 26 G N 0.946 109.765 108.800 0.031 0.000 2.433 26 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 26 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 26 G C 1.841 176.784 174.900 0.071 0.000 1.186 26 G CA 1.031 46.151 45.100 0.035 0.000 0.779 26 G HN 0.328 nan 8.290 nan 0.000 0.543 27 C N 0.478 119.818 119.300 0.066 0.000 2.432 27 C HA 0.125 4.585 4.460 0.000 0.000 0.280 27 C C 2.656 177.757 174.990 0.185 0.000 1.353 27 C CA 0.802 59.894 59.018 0.123 0.000 1.766 27 C CB -0.567 27.218 27.740 0.075 0.000 1.924 27 C HN 0.588 nan 8.230 nan 0.000 0.509 28 K N 1.984 122.448 120.400 0.107 0.000 2.001 28 K HA -0.127 4.193 4.320 0.000 0.000 0.208 28 K C 2.170 178.878 176.600 0.180 0.000 1.048 28 K CA 1.821 58.190 56.287 0.136 0.000 0.932 28 K CB -0.376 32.042 32.500 -0.136 0.000 0.715 28 K HN 0.369 nan 8.250 nan 0.000 0.437 29 A N 0.798 123.685 122.820 0.113 0.000 1.930 29 A HA -0.125 4.195 4.320 0.000 0.000 0.217 29 A C 1.989 179.635 177.584 0.103 0.000 1.175 29 A CA 1.171 53.267 52.037 0.097 0.000 0.627 29 A CB -0.780 18.261 19.000 0.068 0.000 0.815 29 A HN 0.556 nan 8.150 nan 0.000 0.443 30 F N -0.458 119.487 119.950 -0.007 0.000 2.102 30 F HA -0.166 4.361 4.527 0.000 0.000 0.298 30 F C 1.866 177.630 175.800 -0.059 0.000 1.105 30 F CA 1.906 59.886 58.000 -0.034 0.000 1.239 30 F CB -0.510 38.470 39.000 -0.033 0.000 0.991 30 F HN 0.274 nan 8.300 nan 0.000 0.474 31 F N 1.547 121.374 119.950 -0.206 0.000 2.171 31 F HA -0.149 4.378 4.527 0.000 0.000 0.300 31 F C 2.533 178.011 175.800 -0.536 0.000 1.090 31 F CA 2.142 59.853 58.000 -0.481 0.000 1.293 31 F CB -0.702 38.019 39.000 -0.465 0.000 1.013 31 F HN 0.019 nan 8.300 nan 0.000 0.486 32 K N 0.372 120.589 120.400 -0.304 0.000 2.009 32 K HA -0.229 4.091 4.320 0.000 0.000 0.210 32 K C 2.357 178.767 176.600 -0.317 0.000 1.049 32 K CA 1.717 57.843 56.287 -0.269 0.000 0.929 32 K CB -0.322 32.193 32.500 0.024 0.000 0.714 32 K HN 0.212 nan 8.250 nan 0.000 0.440 33 R N 0.343 120.684 120.500 -0.264 0.000 2.091 33 R HA -0.088 4.252 4.340 0.000 0.000 0.238 33 R C 2.546 178.643 176.300 -0.338 0.000 1.136 33 R CA 1.752 57.713 56.100 -0.230 0.000 0.959 33 R CB -0.273 29.926 30.300 -0.167 0.000 0.856 33 R HN 0.243 nan 8.270 nan 0.000 0.437 34 S N 1.443 116.792 115.700 -0.586 0.000 2.359 34 S HA -0.133 4.337 4.470 0.000 0.000 0.224 34 S C 1.952 176.284 174.600 -0.448 0.000 1.035 34 S CA 1.495 59.303 58.200 -0.653 0.000 1.018 34 S CB -0.304 62.342 63.200 -0.923 0.000 0.876 34 S HN 0.464 nan 8.310 nan 0.000 0.448 35 I N 0.270 120.492 120.570 -0.581 0.000 3.083 35 I HA -0.078 4.092 4.170 0.000 0.000 0.273 35 I C 0.985 176.982 176.117 -0.199 0.000 1.297 35 I CA 1.224 62.294 61.300 -0.382 0.000 1.452 35 I CB -0.834 36.895 38.000 -0.452 0.000 1.078 35 I HN 0.267 nan 8.210 nan 0.000 0.484 36 Q N 2.325 122.020 119.800 -0.175 0.000 2.365 36 Q HA 0.393 4.733 4.340 0.000 0.000 0.203 36 Q C 0.486 176.451 176.000 -0.058 0.000 0.929 36 Q CA 0.485 56.231 55.803 -0.095 0.000 0.948 36 Q CB 0.301 28.995 28.738 -0.073 0.000 1.043 36 Q HN 0.743 nan 8.270 nan 0.000 0.505 37 G N 1.644 110.425 108.800 -0.031 0.000 3.187 37 G HA2 0.025 3.985 3.960 0.000 0.000 0.682 37 G HA3 0.025 3.985 3.960 0.000 0.000 0.682 37 G C -1.212 173.703 174.900 0.025 0.000 1.266 37 G CA -0.643 44.438 45.100 -0.032 0.000 0.902 37 G HN 0.359 nan 8.290 nan 0.000 0.589 38 H N 0.474 119.446 119.070 -0.164 0.000 3.081 38 H HA 0.448 5.004 4.556 0.000 0.000 0.322 38 H C -1.058 174.136 175.328 -0.222 0.000 1.266 38 H CA -0.960 54.977 56.048 -0.186 0.000 1.279 38 H CB 0.587 30.180 29.762 -0.281 0.000 1.954 38 H HN 0.414 nan 8.280 nan 0.000 0.530 39 N N 1.734 120.303 118.700 -0.217 0.000 2.508 39 N HA 0.031 4.771 4.740 0.000 0.000 0.264 39 N C -0.425 174.895 175.510 -0.318 0.000 1.216 39 N CA -0.094 52.810 53.050 -0.244 0.000 0.943 39 N CB 0.469 38.924 38.487 -0.053 0.000 1.113 39 N HN 0.511 nan 8.380 nan 0.000 0.447 40 D N 0.830 121.053 120.400 -0.295 0.000 2.548 40 D HA -0.074 4.566 4.640 0.000 0.000 0.231 40 D C 0.038 176.359 176.300 0.035 0.000 1.142 40 D CA 0.874 54.767 54.000 -0.178 0.000 0.866 40 D CB 0.186 40.934 40.800 -0.086 0.000 1.190 40 D HN 0.246 nan 8.370 nan 0.000 0.469 41 Y N 0.650 121.056 120.300 0.177 0.000 2.392 41 Y HA 0.423 4.973 4.550 0.000 0.000 0.323 41 Y C 0.762 176.719 175.900 0.095 0.000 1.291 41 Y CA -0.652 57.535 58.100 0.145 0.000 1.345 41 Y CB 0.657 39.218 38.460 0.170 0.000 1.320 41 Y HN 0.081 nan 8.280 nan 0.000 0.518 42 M N 1.531 121.285 119.600 0.257 0.000 2.263 42 M HA 0.198 4.678 4.480 0.000 0.000 0.295 42 M C -1.155 175.205 176.300 0.101 0.000 1.028 42 M CA -0.520 54.866 55.300 0.143 0.000 0.921 42 M CB 1.808 34.471 32.600 0.105 0.000 1.601 42 M HN 0.728 nan 8.290 nan 0.000 0.440 43 C N 6.218 125.568 119.300 0.083 0.000 2.514 43 C HA 0.428 4.888 4.460 0.000 0.000 0.392 43 C C -0.594 174.418 174.990 0.036 0.000 1.294 43 C CA -0.992 58.058 59.018 0.053 0.000 1.957 43 C CB 0.216 27.986 27.740 0.051 0.000 2.541 43 C HN 0.700 nan 8.230 nan 0.000 0.569 44 P HA 0.086 nan 4.420 nan 0.000 0.229 44 P C 0.449 177.755 177.300 0.012 0.000 1.160 44 P CA 1.190 64.298 63.100 0.014 0.000 0.777 44 P CB 0.245 31.947 31.700 0.004 0.000 0.814 45 A N 0.231 123.058 122.820 0.012 0.000 3.251 45 A HA 0.471 4.791 4.320 0.000 0.000 0.194 45 A C 0.879 178.471 177.584 0.014 0.000 1.365 45 A CA 0.622 52.665 52.037 0.010 0.000 1.543 45 A CB -0.458 18.544 19.000 0.004 0.000 1.626 45 A HN 0.071 nan 8.150 nan 0.000 0.563 46 T N -2.737 111.825 114.554 0.013 0.000 3.248 46 T HA 0.277 4.627 4.350 0.000 0.000 0.271 46 T C -0.043 174.668 174.700 0.020 0.000 1.005 46 T CA 0.269 62.378 62.100 0.015 0.000 0.902 46 T CB -0.533 68.342 68.868 0.011 0.000 1.102 46 T HN 0.560 nan 8.240 nan 0.000 0.548 47 N N 1.586 120.301 118.700 0.025 0.000 2.780 47 N HA -0.146 4.594 4.740 0.000 0.000 0.248 47 N C -0.515 175.011 175.510 0.028 0.000 1.102 47 N CA 0.793 53.862 53.050 0.033 0.000 0.697 47 N CB -1.369 37.141 38.487 0.039 0.000 1.028 47 N HN 0.752 nan 8.380 nan 0.000 0.554 48 Q N -0.977 118.834 119.800 0.018 0.000 2.458 48 Q HA 0.265 4.605 4.340 0.000 0.000 0.332 48 Q C -0.390 175.612 176.000 0.004 0.000 0.825 48 Q CA -0.377 55.434 55.803 0.013 0.000 1.076 48 Q CB 0.430 29.174 28.738 0.010 0.000 1.394 48 Q HN 0.326 nan 8.270 nan 0.000 0.393 49 C N 0.750 120.050 119.300 0.001 0.000 2.639 49 C HA 0.271 4.731 4.460 0.000 0.000 0.360 49 C C 1.202 176.180 174.990 -0.019 0.000 1.351 49 C CA -0.207 58.804 59.018 -0.012 0.000 2.408 49 C CB 0.487 28.214 27.740 -0.021 0.000 2.517 49 C HN 0.377 nan 8.230 nan 0.000 0.696 50 T N 3.375 117.912 114.554 -0.028 0.000 2.747 50 T HA 0.278 4.628 4.350 0.000 0.000 0.301 50 T C 0.041 174.711 174.700 -0.050 0.000 0.952 50 T CA 0.027 62.106 62.100 -0.035 0.000 0.983 50 T CB -0.355 68.491 68.868 -0.036 0.000 0.930 50 T HN 0.292 nan 8.240 nan 0.000 0.494 51 I N 5.736 126.275 120.570 -0.052 0.000 2.312 51 I HA 0.373 4.543 4.170 0.000 0.000 0.291 51 I C 0.365 176.438 176.117 -0.072 0.000 1.031 51 I CA -0.751 60.507 61.300 -0.070 0.000 1.293 51 I CB 0.305 38.264 38.000 -0.068 0.000 1.403 51 I HN 0.678 nan 8.210 nan 0.000 0.484 52 D N 5.001 125.352 120.400 -0.082 0.000 2.798 52 D HA 0.225 4.865 4.640 0.000 0.000 0.308 52 D C 0.690 176.939 176.300 -0.086 0.000 1.187 52 D CA -0.758 53.192 54.000 -0.083 0.000 1.033 52 D CB 0.961 41.712 40.800 -0.080 0.000 1.445 52 D HN 0.268 nan 8.370 nan 0.000 0.550 53 K N -0.650 119.700 120.400 -0.085 0.000 2.103 53 K HA -0.148 4.172 4.320 0.000 0.000 0.207 53 K C 0.857 177.418 176.600 -0.065 0.000 1.048 53 K CA 1.582 57.825 56.287 -0.072 0.000 0.930 53 K CB -0.112 32.344 32.500 -0.074 0.000 0.716 53 K HN 0.372 nan 8.250 nan 0.000 0.444 54 N N 0.379 119.041 118.700 -0.065 0.000 2.322 54 N HA -0.031 4.709 4.740 0.000 0.000 0.186 54 N C 1.667 177.135 175.510 -0.069 0.000 1.037 54 N CA 0.670 53.685 53.050 -0.058 0.000 0.869 54 N CB -0.279 38.180 38.487 -0.047 0.000 1.036 54 N HN 0.138 nan 8.380 nan 0.000 0.439 55 R N 1.717 122.175 120.500 -0.070 0.000 2.303 55 R HA -0.052 4.288 4.340 0.000 0.000 0.225 55 R C 2.226 178.464 176.300 -0.103 0.000 1.114 55 R CA 0.645 56.699 56.100 -0.076 0.000 1.007 55 R CB -0.211 30.049 30.300 -0.067 0.000 0.861 55 R HN 0.393 nan 8.270 nan 0.000 0.471 56 R N 1.307 121.735 120.500 -0.120 0.000 2.152 56 R HA -0.109 4.231 4.340 0.000 0.000 0.232 56 R C 1.109 177.277 176.300 -0.220 0.000 1.117 56 R CA 1.271 57.265 56.100 -0.178 0.000 0.981 56 R CB -0.176 30.008 30.300 -0.194 0.000 0.870 56 R HN 0.159 nan 8.270 nan 0.000 0.451 57 K N 0.800 121.101 120.400 -0.165 0.000 2.288 57 K HA 0.041 4.361 4.320 0.000 0.000 0.201 57 K C 1.969 178.483 176.600 -0.143 0.000 1.048 57 K CA 1.182 57.374 56.287 -0.158 0.000 0.956 57 K CB 0.114 32.553 32.500 -0.102 0.000 0.746 57 K HN 0.158 nan 8.250 nan 0.000 0.461 58 S N 0.965 116.593 115.700 -0.120 0.000 2.329 58 S HA -0.105 4.365 4.470 0.000 0.000 0.215 58 S C 1.201 175.739 174.600 -0.102 0.000 1.031 58 S CA 0.580 58.725 58.200 -0.093 0.000 0.985 58 S CB -0.047 63.111 63.200 -0.071 0.000 0.917 58 S HN 0.400 nan 8.310 nan 0.000 0.441 59 C N 3.539 122.771 119.300 -0.113 0.000 2.176 59 C HA 0.382 4.842 4.460 0.000 0.000 0.329 59 C C 1.538 176.431 174.990 -0.161 0.000 1.113 59 C CA -0.829 58.130 59.018 -0.099 0.000 1.562 59 C CB -1.272 26.437 27.740 -0.052 0.000 2.040 59 C HN 0.513 nan 8.230 nan 0.000 0.460 60 Q N 3.138 122.806 119.800 -0.221 0.000 2.167 60 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 60 Q C 2.282 178.223 176.000 -0.097 0.000 0.970 60 Q CA 1.553 57.150 55.803 -0.342 0.000 0.855 60 Q CB 0.025 28.342 28.738 -0.703 0.000 0.911 60 Q HN 0.929 nan 8.270 nan 0.000 0.438 61 A N 0.526 123.362 122.820 0.027 0.000 1.898 61 A HA -0.164 4.156 4.320 0.000 0.000 0.216 61 A C 2.278 179.965 177.584 0.172 0.000 1.181 61 A CA 1.128 53.303 52.037 0.229 0.000 0.620 61 A CB -0.807 18.314 19.000 0.202 0.000 0.819 61 A HN 0.462 nan 8.150 nan 0.000 0.442 62 C N -1.500 117.843 119.300 0.072 0.000 2.457 62 C HA 0.020 4.480 4.460 0.000 0.000 0.278 62 C C 2.745 177.772 174.990 0.060 0.000 1.309 62 C CA 0.824 59.879 59.018 0.062 0.000 1.735 62 C CB -1.222 26.529 27.740 0.019 0.000 1.992 62 C HN 0.645 nan 8.230 nan 0.000 0.493 63 R N 0.408 120.900 120.500 -0.013 0.000 2.094 63 R HA -0.184 4.156 4.340 0.000 0.000 0.239 63 R C 2.098 178.508 176.300 0.183 0.000 1.137 63 R CA 1.640 57.702 56.100 -0.063 0.000 0.943 63 R CB -0.612 29.406 30.300 -0.470 0.000 0.850 63 R HN 0.418 nan 8.270 nan 0.000 0.433 64 L N 1.308 122.772 121.223 0.402 0.000 2.083 64 L HA -0.164 4.176 4.340 0.000 0.000 0.209 64 L C 2.478 179.579 176.870 0.385 0.000 1.083 64 L CA 1.705 56.837 54.840 0.485 0.000 0.752 64 L CB -0.555 41.829 42.059 0.541 0.000 0.899 64 L HN 0.114 nan 8.230 nan 0.000 0.433 65 R N -0.295 120.411 120.500 0.342 0.000 2.081 65 R HA -0.227 4.113 4.340 0.000 0.000 0.235 65 R C 2.392 178.840 176.300 0.247 0.000 1.131 65 R CA 1.889 58.180 56.100 0.318 0.000 0.960 65 R CB -0.220 30.203 30.300 0.205 0.000 0.856 65 R HN 0.346 nan 8.270 nan 0.000 0.436 66 K N -0.167 120.329 120.400 0.159 0.000 2.211 66 K HA -0.104 4.216 4.320 0.000 0.000 0.203 66 K C 2.017 178.665 176.600 0.079 0.000 1.050 66 K CA 1.306 57.653 56.287 0.100 0.000 0.945 66 K CB -0.071 32.461 32.500 0.052 0.000 0.732 66 K HN 0.252 nan 8.250 nan 0.000 0.451 67 C N 0.115 119.462 119.300 0.077 0.000 2.413 67 C HA -0.135 4.325 4.460 0.000 0.000 0.276 67 C C 2.328 177.237 174.990 -0.135 0.000 1.236 67 C CA 0.711 59.686 59.018 -0.072 0.000 1.735 67 C CB -0.913 26.787 27.740 -0.067 0.000 2.031 67 C HN 0.510 nan 8.230 nan 0.000 0.474 68 Y N 0.848 121.200 120.300 0.088 0.000 2.263 68 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 68 Y C 2.450 178.368 175.900 0.031 0.000 1.130 68 Y CA 1.319 59.457 58.100 0.064 0.000 1.179 68 Y CB -0.690 37.834 38.460 0.107 0.000 0.998 68 Y HN 0.441 nan 8.280 nan 0.000 0.532 69 E N -0.135 120.190 120.200 0.208 0.000 2.077 69 E HA -0.162 4.188 4.350 0.000 0.000 0.193 69 E C 2.044 178.690 176.600 0.077 0.000 0.989 69 E CA 1.881 58.356 56.400 0.125 0.000 0.800 69 E CB -0.221 29.538 29.700 0.100 0.000 0.746 69 E HN 0.437 nan 8.360 nan 0.000 0.452 70 V N -3.193 116.749 119.914 0.046 0.000 3.573 70 V HA 0.278 4.398 4.120 0.000 0.000 0.270 70 V C 1.294 177.389 176.094 0.001 0.000 1.221 70 V CA 0.890 63.204 62.300 0.024 0.000 1.163 70 V CB -0.061 31.766 31.823 0.007 0.000 0.847 70 V HN 0.373 nan 8.190 nan 0.000 0.468 71 G N -0.703 108.098 108.800 0.001 0.000 2.541 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 71 G C 0.168 175.013 174.900 -0.091 0.000 1.026 71 G CA -0.145 44.944 45.100 -0.018 0.000 0.687 71 G HN 0.385 nan 8.290 nan 0.000 0.492 72 M N 1.498 120.942 119.600 -0.261 0.000 2.188 72 M HA 0.291 4.771 4.480 0.000 0.000 0.373 72 M C 0.667 176.784 176.300 -0.306 0.000 1.192 72 M CA 2.016 57.003 55.300 -0.522 0.000 0.854 72 M CB -0.232 31.587 32.600 -1.303 0.000 1.821 72 M HN 1.201 nan 8.290 nan 0.000 0.488 73 M N 0.898 120.436 119.600 -0.103 0.000 2.578 73 M HA 0.698 5.178 4.480 0.000 0.000 0.276 73 M C -0.328 176.180 176.300 0.348 0.000 1.245 73 M CA -0.679 54.739 55.300 0.196 0.000 0.871 73 M CB 1.072 33.763 32.600 0.153 0.000 1.722 73 M HN 0.766 nan 8.290 nan 0.000 0.473 74 K N 0.000 120.624 120.400 0.374 0.000 0.000 74 K HA 0.000 4.320 4.320 0.000 0.000 0.000 74 K CA 0.000 56.513 56.287 0.376 0.000 0.000 74 K CB 0.000 32.642 32.500 0.237 0.000 0.000 74 K HN 0.000 nan 8.250 nan 0.000 0.000