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 2xzm_1_X DATA FIRST_RESID 7 DATA SEQUENCE TLAKAGKVRK QTPKVEKKDK PRKTPKGRSY KRILYNRRYA PHILATDPKK DATA SEQUENCE RKSPNWHAGK KEKMDAAA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 0.000 0.000 0.612 8 L N -0.917 120.306 121.223 0.000 0.000 1.261 8 L HA 0.481 4.821 4.340 -0.000 0.000 0.045 8 L C 1.768 178.638 176.870 0.000 0.000 1.565 8 L CA 1.293 56.133 54.840 0.000 0.000 1.094 8 L CB -1.238 40.821 42.059 0.000 0.000 2.175 8 L HN 0.752 nan 8.230 nan 0.000 0.429 9 A N 0.069 122.889 122.820 0.000 0.000 2.194 9 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 9 A C 1.827 179.411 177.584 0.000 0.000 1.162 9 A CA 1.984 54.021 52.037 0.000 0.000 0.674 9 A CB -0.682 18.318 19.000 0.000 0.000 0.789 9 A HN 0.386 nan 8.150 nan 0.000 0.470 10 K N 0.119 120.519 120.400 0.000 0.000 2.504 10 K HA 0.337 4.656 4.320 -0.000 0.000 0.199 10 K C 0.380 176.980 176.600 0.000 0.000 1.028 10 K CA 0.200 56.487 56.287 0.000 0.000 1.164 10 K CB -0.309 32.192 32.500 0.000 0.000 0.877 10 K HN 0.437 nan 8.250 nan 0.000 0.508 11 A N 0.366 123.186 122.820 0.000 0.000 2.524 11 A HA 0.338 4.657 4.320 -0.000 0.000 0.250 11 A C 1.040 178.623 177.584 -0.000 0.000 1.078 11 A CA 0.561 52.598 52.037 0.000 0.000 0.761 11 A CB -0.377 18.623 19.000 -0.000 0.000 1.012 11 A HN 0.542 nan 8.150 nan 0.000 0.500 12 G N 2.289 111.089 108.800 -0.000 0.000 2.258 12 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.274 12 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.274 12 G C 1.024 175.924 174.900 -0.000 0.000 1.021 12 G CA 1.043 46.143 45.100 -0.000 0.000 0.798 12 G HN 1.244 nan 8.290 nan 0.000 0.507 13 K N -0.486 119.914 120.400 0.000 0.000 2.059 13 K HA -0.170 4.150 4.320 -0.000 0.000 0.212 13 K C 2.397 178.997 176.600 0.000 0.000 1.050 13 K CA 2.190 58.477 56.287 0.000 0.000 0.927 13 K CB -0.296 32.204 32.500 0.000 0.000 0.714 13 K HN 0.364 nan 8.250 nan 0.000 0.447 14 V N 1.355 121.269 119.914 0.000 0.000 2.214 14 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 14 V C 2.655 178.749 176.094 -0.000 0.000 1.047 14 V CA 2.296 64.596 62.300 0.000 0.000 0.998 14 V CB -0.636 31.187 31.823 0.000 0.000 0.633 14 V HN 0.432 nan 8.190 nan 0.000 0.446 15 R N -0.280 120.219 120.500 -0.000 0.000 2.119 15 R HA -0.231 4.108 4.340 -0.000 0.000 0.246 15 R C 2.418 178.717 176.300 -0.001 0.000 1.146 15 R CA 1.995 58.095 56.100 -0.001 0.000 0.962 15 R CB -0.320 29.979 30.300 -0.001 0.000 0.863 15 R HN 0.538 nan 8.270 nan 0.000 0.442 16 K N 0.169 120.569 120.400 -0.001 0.000 2.063 16 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 16 K C 2.051 178.651 176.600 -0.001 0.000 1.048 16 K CA 1.571 57.857 56.287 -0.001 0.000 0.928 16 K CB -0.093 32.407 32.500 -0.001 0.000 0.713 16 K HN 0.348 nan 8.250 nan 0.000 0.442 17 Q N 0.274 120.073 119.800 -0.000 0.000 2.436 17 Q HA -0.006 4.334 4.340 -0.000 0.000 0.209 17 Q C -0.000 175.999 176.000 -0.000 0.000 0.965 17 Q CA 0.488 56.291 55.803 -0.000 0.000 0.910 17 Q CB 0.216 28.954 28.738 0.000 0.000 0.980 17 Q HN 0.155 nan 8.270 nan 0.000 0.491 18 T N 3.786 118.340 114.554 -0.001 0.000 2.794 18 T HA 0.176 4.526 4.350 -0.000 0.000 0.296 18 T C -2.147 172.552 174.700 -0.001 0.000 0.949 18 T CA -1.115 60.985 62.100 -0.001 0.000 1.101 18 T CB 0.891 69.759 68.868 -0.001 0.000 0.905 18 T HN 0.097 nan 8.240 nan 0.000 0.516 19 P HA 0.183 nan 4.420 nan 0.000 0.275 19 P C -0.451 176.848 177.300 -0.002 0.000 1.276 19 P CA -0.457 62.642 63.100 -0.001 0.000 0.782 19 P CB 0.501 32.200 31.700 -0.001 0.000 0.851 20 K N 3.712 124.111 120.400 -0.002 0.000 2.307 20 K HA 0.186 4.506 4.320 -0.000 0.000 0.285 20 K C -0.246 176.352 176.600 -0.003 0.000 1.073 20 K CA -0.348 55.937 56.287 -0.003 0.000 0.996 20 K CB -0.037 32.461 32.500 -0.003 0.000 0.994 20 K HN 0.207 nan 8.250 nan 0.000 0.452 21 V N 3.689 123.601 119.914 -0.003 0.000 2.834 21 V HA 0.156 4.276 4.120 -0.000 0.000 0.301 21 V C 0.426 176.517 176.094 -0.005 0.000 1.066 21 V CA -0.578 61.719 62.300 -0.004 0.000 1.052 21 V CB 1.431 33.251 31.823 -0.004 0.000 1.021 21 V HN 0.733 nan 8.190 nan 0.000 0.480 22 E N 1.974 122.171 120.200 -0.005 0.000 2.250 22 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 22 E C -0.574 176.022 176.600 -0.007 0.000 1.033 22 E CA -0.685 55.711 56.400 -0.006 0.000 0.888 22 E CB 1.249 30.946 29.700 -0.006 0.000 1.151 22 E HN 0.481 nan 8.360 nan 0.000 0.412 23 K N 1.197 121.592 120.400 -0.008 0.000 2.156 23 K HA 0.237 4.557 4.320 -0.000 0.000 0.271 23 K C -0.279 176.315 176.600 -0.009 0.000 0.995 23 K CA -0.497 55.785 56.287 -0.009 0.000 0.890 23 K CB 1.059 33.553 32.500 -0.010 0.000 1.073 23 K HN 0.098 nan 8.250 nan 0.000 0.454 24 K N 3.734 124.128 120.400 -0.010 0.000 2.255 24 K HA -0.071 4.249 4.320 -0.000 0.000 0.269 24 K C -0.245 176.348 176.600 -0.010 0.000 1.158 24 K CA 0.205 56.486 56.287 -0.011 0.000 1.155 24 K CB -0.387 32.105 32.500 -0.013 0.000 0.889 24 K HN 0.601 nan 8.250 nan 0.000 0.440 25 D N 4.612 125.006 120.400 -0.009 0.000 2.518 25 D HA -0.124 4.516 4.640 -0.000 0.000 0.270 25 D C -0.252 176.042 176.300 -0.009 0.000 1.338 25 D CA 0.320 54.315 54.000 -0.009 0.000 0.983 25 D CB 0.315 41.111 40.800 -0.008 0.000 1.126 25 D HN 0.264 nan 8.370 nan 0.000 0.543 26 K N 3.417 123.812 120.400 -0.009 0.000 2.369 26 K HA -0.167 4.153 4.320 -0.000 0.000 0.245 26 K C -1.376 175.220 176.600 -0.008 0.000 1.112 26 K CA -0.494 55.788 56.287 -0.008 0.000 1.179 26 K CB 0.340 32.835 32.500 -0.008 0.000 0.734 26 K HN 0.367 nan 8.250 nan 0.000 0.502 27 P HA -0.156 nan 4.420 nan 0.000 0.213 27 P C 0.787 178.083 177.300 -0.006 0.000 1.170 27 P CA 1.063 64.158 63.100 -0.009 0.000 0.898 27 P CB 0.352 32.045 31.700 -0.012 0.000 0.787 28 R N -0.946 119.552 120.500 -0.005 0.000 1.895 28 R HA 0.369 4.709 4.340 -0.000 0.000 0.129 28 R C 0.561 176.861 176.300 0.001 0.000 2.021 28 R CA 0.605 56.704 56.100 -0.002 0.000 1.709 28 R CB -0.415 29.884 30.300 -0.001 0.000 1.397 28 R HN 0.224 nan 8.270 nan 0.000 0.484 29 K N -0.896 119.507 120.400 0.006 0.000 2.578 29 K HA 0.419 4.739 4.320 -0.000 0.000 0.287 29 K C -1.486 175.128 176.600 0.022 0.000 1.010 29 K CA -0.659 55.634 56.287 0.009 0.000 0.889 29 K CB 1.653 34.159 32.500 0.010 0.000 1.514 29 K HN -0.014 nan 8.250 nan 0.000 0.424 30 T N 3.313 117.881 114.554 0.023 0.000 2.893 30 T HA 0.321 4.671 4.350 -0.000 0.000 0.324 30 T C -2.546 172.189 174.700 0.059 0.000 1.082 30 T CA -1.244 60.888 62.100 0.052 0.000 0.983 30 T CB 0.909 69.788 68.868 0.019 0.000 1.005 30 T HN 0.454 nan 8.240 nan 0.000 0.475 31 P HA 0.084 nan 4.420 nan 0.000 0.258 31 P C -0.569 176.801 177.300 0.116 0.000 1.187 31 P CA -0.192 62.966 63.100 0.097 0.000 0.767 31 P CB 0.606 32.368 31.700 0.104 0.000 0.770 32 K N 2.760 123.189 120.400 0.049 0.000 2.316 32 K HA 0.643 4.963 4.320 -0.000 0.000 0.267 32 K C 0.624 177.250 176.600 0.042 0.000 1.025 32 K CA -0.156 56.142 56.287 0.018 0.000 0.896 32 K CB 1.638 34.117 32.500 -0.035 0.000 1.124 32 K HN 0.877 nan 8.250 nan 0.000 0.451 33 G N 1.354 110.199 108.800 0.075 0.000 2.339 33 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.275 33 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.275 33 G C 0.311 175.266 174.900 0.091 0.000 1.323 33 G CA -0.474 44.665 45.100 0.064 0.000 0.927 33 G HN 0.453 nan 8.290 nan 0.000 0.486 34 R N 0.147 120.685 120.500 0.064 0.000 2.261 34 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 34 R C 2.358 178.702 176.300 0.072 0.000 1.141 34 R CA 2.864 59.000 56.100 0.060 0.000 1.001 34 R CB -0.664 29.658 30.300 0.037 0.000 0.866 34 R HN 0.735 nan 8.270 nan 0.000 0.468 35 S N -0.191 115.558 115.700 0.082 0.000 2.355 35 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 35 S C 1.949 176.605 174.600 0.093 0.000 1.031 35 S CA 0.964 59.211 58.200 0.079 0.000 0.993 35 S CB -0.904 62.342 63.200 0.078 0.000 0.859 35 S HN 0.525 nan 8.310 nan 0.000 0.453 36 Y N 2.912 123.225 120.300 0.022 0.000 2.145 36 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 36 Y C 2.318 178.239 175.900 0.035 0.000 1.145 36 Y CA 1.735 59.847 58.100 0.021 0.000 1.148 36 Y CB -0.258 38.210 38.460 0.014 0.000 0.981 36 Y HN 0.045 nan 8.280 nan 0.000 0.507 37 K N 0.338 120.806 120.400 0.113 0.000 2.209 37 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 37 K C 2.224 178.847 176.600 0.038 0.000 1.048 37 K CA 1.306 57.632 56.287 0.064 0.000 0.940 37 K CB -0.384 32.175 32.500 0.099 0.000 0.729 37 K HN 0.401 nan 8.250 nan 0.000 0.451 38 R N 0.955 121.479 120.500 0.041 0.000 2.061 38 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 38 R C 2.374 178.706 176.300 0.054 0.000 1.140 38 R CA 1.055 57.204 56.100 0.082 0.000 0.940 38 R CB -0.261 30.079 30.300 0.067 0.000 0.839 38 R HN 0.044 nan 8.270 nan 0.000 0.429 39 I N 1.381 121.916 120.570 -0.058 0.000 2.194 39 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 39 I C 2.341 178.357 176.117 -0.169 0.000 1.093 39 I CA 1.379 62.605 61.300 -0.122 0.000 1.355 39 I CB -0.401 37.476 38.000 -0.206 0.000 1.046 39 I HN 0.260 nan 8.210 nan 0.000 0.413 40 L N -0.450 120.622 121.223 -0.252 0.000 1.989 40 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 40 L C 2.790 179.572 176.870 -0.146 0.000 1.071 40 L CA 1.664 56.359 54.840 -0.241 0.000 0.749 40 L CB -0.991 40.918 42.059 -0.250 0.000 0.890 40 L HN 0.245 nan 8.230 nan 0.000 0.431 41 Y N 1.778 122.006 120.300 -0.120 0.000 2.139 41 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 41 Y C 2.498 178.375 175.900 -0.038 0.000 1.179 41 Y CA 1.779 59.860 58.100 -0.031 0.000 1.161 41 Y CB -0.487 37.995 38.460 0.036 0.000 0.970 41 Y HN 0.276 nan 8.280 nan 0.000 0.511 42 N N 0.611 119.171 118.700 -0.234 0.000 2.171 42 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 42 N C 1.930 177.334 175.510 -0.177 0.000 1.021 42 N CA 1.741 54.646 53.050 -0.243 0.000 0.854 42 N CB -0.545 37.900 38.487 -0.069 0.000 0.994 42 N HN 0.611 nan 8.380 nan 0.000 0.426 43 R N 1.545 121.948 120.500 -0.161 0.000 2.237 43 R HA -0.004 4.336 4.340 -0.000 0.000 0.219 43 R C 1.929 178.113 176.300 -0.194 0.000 1.080 43 R CA 1.137 57.162 56.100 -0.126 0.000 0.995 43 R CB -0.039 30.187 30.300 -0.124 0.000 0.875 43 R HN 0.331 nan 8.270 nan 0.000 0.462 44 R N -1.892 118.413 120.500 -0.324 0.000 2.493 44 R HA 0.110 4.450 4.340 -0.000 0.000 0.177 44 R C 0.561 176.650 176.300 -0.352 0.000 0.861 44 R CA -0.246 55.614 56.100 -0.400 0.000 1.083 44 R CB -0.230 29.700 30.300 -0.616 0.000 1.328 44 R HN 0.130 nan 8.270 nan 0.000 0.615 45 Y N 2.054 122.229 120.300 -0.208 0.000 2.493 45 Y HA 0.519 5.069 4.550 -0.000 0.000 0.275 45 Y C 0.625 176.275 175.900 -0.416 0.000 1.183 45 Y CA -1.232 56.758 58.100 -0.183 0.000 1.258 45 Y CB -0.020 38.486 38.460 0.077 0.000 1.108 45 Y HN 0.244 nan 8.280 nan 0.000 0.521 46 A N 2.124 124.661 122.820 -0.472 0.000 2.440 46 A HA 0.235 4.555 4.320 -0.000 0.000 0.251 46 A C -0.944 176.531 177.584 -0.181 0.000 1.089 46 A CA -1.154 50.622 52.037 -0.435 0.000 0.779 46 A CB 0.244 19.090 19.000 -0.257 0.000 1.022 46 A HN 0.099 nan 8.150 nan 0.000 0.492 47 P HA -0.282 nan 4.420 nan 0.000 0.219 47 P C 0.859 178.189 177.300 0.050 0.000 1.145 47 P CA 2.092 65.212 63.100 0.034 0.000 0.813 47 P CB -0.352 31.392 31.700 0.073 0.000 0.771 48 H N -1.094 117.962 119.070 -0.024 0.000 2.502 48 H HA 0.111 4.667 4.556 -0.000 0.000 0.283 48 H C 1.907 177.231 175.328 -0.006 0.000 1.015 48 H CA 0.505 56.545 56.048 -0.013 0.000 1.298 48 H CB -0.946 28.807 29.762 -0.015 0.000 1.411 48 H HN 0.212 nan 8.280 nan 0.000 0.556 49 I N 0.649 121.005 120.570 -0.358 0.000 3.035 49 I HA -0.057 4.113 4.170 -0.000 0.000 0.271 49 I C 2.002 178.068 176.117 -0.085 0.000 1.190 49 I CA 0.270 61.434 61.300 -0.227 0.000 1.472 49 I CB 0.153 37.975 38.000 -0.296 0.000 1.116 49 I HN 0.084 nan 8.210 nan 0.000 0.443 50 L N 0.543 121.732 121.223 -0.056 0.000 2.554 50 L HA 0.060 4.400 4.340 -0.000 0.000 0.226 50 L C 2.576 179.446 176.870 -0.001 0.000 1.137 50 L CA 0.264 55.101 54.840 -0.004 0.000 0.863 50 L CB -0.448 41.621 42.059 0.018 0.000 0.985 50 L HN 0.186 nan 8.230 nan 0.000 0.451 51 A N -0.208 122.611 122.820 -0.002 0.000 1.835 51 A HA -0.010 4.310 4.320 -0.000 0.000 0.213 51 A C 1.357 178.945 177.584 0.006 0.000 1.210 51 A CA 0.939 52.984 52.037 0.014 0.000 0.605 51 A CB -0.581 18.441 19.000 0.037 0.000 0.860 51 A HN 0.278 nan 8.150 nan 0.000 0.447 52 T N 2.152 116.706 114.554 0.000 0.000 2.856 52 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 52 T C -0.359 174.333 174.700 -0.014 0.000 1.062 52 T CA -0.230 61.865 62.100 -0.008 0.000 1.083 52 T CB 0.077 68.936 68.868 -0.015 0.000 0.984 52 T HN 0.441 nan 8.240 nan 0.000 0.542 53 D N 3.406 123.796 120.400 -0.017 0.000 2.749 53 D HA -0.075 4.565 4.640 -0.000 0.000 0.222 53 D C -1.375 174.915 176.300 -0.018 0.000 1.131 53 D CA -0.501 53.488 54.000 -0.018 0.000 0.845 53 D CB 0.397 41.183 40.800 -0.023 0.000 1.196 53 D HN 0.342 nan 8.370 nan 0.000 0.503 54 P HA 0.006 nan 4.420 nan 0.000 0.251 54 P C 0.555 177.849 177.300 -0.010 0.000 1.223 54 P CA 0.569 63.665 63.100 -0.006 0.000 0.796 54 P CB 0.449 32.147 31.700 -0.003 0.000 1.068 55 K N 0.119 120.509 120.400 -0.017 0.000 2.354 55 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 55 K C 1.209 177.788 176.600 -0.034 0.000 1.038 55 K CA 0.406 56.681 56.287 -0.021 0.000 1.052 55 K CB 0.468 32.957 32.500 -0.019 0.000 0.861 55 K HN 0.098 nan 8.250 nan 0.000 0.535 56 K N 1.609 121.983 120.400 -0.043 0.000 2.564 56 K HA 0.110 4.430 4.320 -0.000 0.000 0.205 56 K C -0.482 176.065 176.600 -0.088 0.000 1.053 56 K CA -0.241 56.007 56.287 -0.065 0.000 1.072 56 K CB 0.819 33.282 32.500 -0.061 0.000 0.822 56 K HN 0.098 nan 8.250 nan 0.000 0.497 57 R N 1.092 121.549 120.500 -0.073 0.000 2.368 57 R HA 0.330 4.670 4.340 -0.000 0.000 0.302 57 R C -0.617 175.619 176.300 -0.106 0.000 1.002 57 R CA -0.786 55.263 56.100 -0.084 0.000 0.929 57 R CB 0.926 31.201 30.300 -0.042 0.000 1.073 57 R HN -0.186 nan 8.270 nan 0.000 0.464 58 K N 1.277 121.569 120.400 -0.179 0.000 2.285 58 K HA 0.039 4.359 4.320 -0.000 0.000 0.255 58 K C -0.085 176.517 176.600 0.002 0.000 1.000 58 K CA 0.006 56.154 56.287 -0.232 0.000 0.887 58 K CB 0.370 32.485 32.500 -0.642 0.000 0.997 58 K HN 0.466 nan 8.250 nan 0.000 0.510 59 S N 2.846 118.599 115.700 0.088 0.000 2.474 59 S HA 0.086 4.556 4.470 -0.000 0.000 0.276 59 S C -1.614 173.155 174.600 0.282 0.000 1.227 59 S CA -1.203 57.102 58.200 0.174 0.000 1.050 59 S CB 0.697 63.998 63.200 0.168 0.000 0.939 59 S HN 0.454 nan 8.310 nan 0.000 0.490 60 P HA -0.072 nan 4.420 nan 0.000 0.247 60 P C 0.124 177.487 177.300 0.105 0.000 1.215 60 P CA 0.967 64.143 63.100 0.127 0.000 0.752 60 P CB -0.073 31.659 31.700 0.052 0.000 0.927 61 N N -1.693 117.085 118.700 0.131 0.000 2.228 61 N HA 0.031 4.771 4.740 -0.000 0.000 0.237 61 N C 0.449 175.997 175.510 0.063 0.000 1.382 61 N CA -0.553 52.534 53.050 0.061 0.000 0.787 61 N CB -0.450 38.066 38.487 0.048 0.000 1.320 61 N HN 0.001 nan 8.380 nan 0.000 0.507 62 W N 0.334 121.615 121.300 -0.032 0.000 2.519 62 W HA 0.197 4.857 4.660 -0.000 0.000 0.266 62 W C 0.081 176.554 176.519 -0.077 0.000 1.253 62 W CA 0.880 58.178 57.345 -0.078 0.000 1.274 62 W CB -0.344 29.032 29.460 -0.140 0.000 1.114 62 W HN 0.090 nan 8.180 nan 0.000 0.596 63 H N 1.788 120.341 119.070 -0.862 0.000 3.262 63 H HA 0.284 4.840 4.556 -0.000 0.000 0.270 63 H C 1.786 176.893 175.328 -0.367 0.000 1.431 63 H CA 0.605 56.143 56.048 -0.850 0.000 1.237 63 H CB -0.539 28.745 29.762 -0.797 0.000 1.443 63 H HN 0.341 nan 8.280 nan 0.000 0.609 64 A N 0.412 123.149 122.820 -0.137 0.000 2.298 64 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 64 A C 2.014 179.567 177.584 -0.050 0.000 1.193 64 A CA 1.173 53.178 52.037 -0.053 0.000 0.697 64 A CB -0.461 18.530 19.000 -0.016 0.000 0.774 64 A HN 0.676 nan 8.150 nan 0.000 0.492 65 G N -1.405 107.352 108.800 -0.072 0.000 2.135 65 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.183 65 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.183 65 G C -0.123 174.750 174.900 -0.045 0.000 1.004 65 G CA -0.004 45.059 45.100 -0.062 0.000 0.677 65 G HN 0.590 nan 8.290 nan 0.000 0.512 66 K N 1.213 121.587 120.400 -0.043 0.000 2.262 66 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 66 K C 1.720 178.318 176.600 -0.003 0.000 1.090 66 K CA 0.157 56.436 56.287 -0.014 0.000 0.918 66 K CB 0.706 33.206 32.500 0.001 0.000 1.139 66 K HN 0.568 nan 8.250 nan 0.000 0.462 67 K N 1.254 121.651 120.400 -0.005 0.000 2.218 67 K HA -0.236 4.084 4.320 -0.000 0.000 0.205 67 K C 0.890 177.501 176.600 0.018 0.000 1.046 67 K CA 1.383 57.669 56.287 -0.002 0.000 0.933 67 K CB 0.067 32.565 32.500 -0.004 0.000 0.728 67 K HN 0.307 nan 8.250 nan 0.000 0.454 68 E N 1.177 121.394 120.200 0.028 0.000 2.158 68 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 68 E C 1.303 177.944 176.600 0.069 0.000 0.982 68 E CA 1.092 57.517 56.400 0.042 0.000 0.823 68 E CB 0.243 29.966 29.700 0.038 0.000 0.766 68 E HN 0.362 nan 8.360 nan 0.000 0.468 69 K N -0.750 119.704 120.400 0.089 0.000 2.361 69 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 69 K C 1.676 178.384 176.600 0.181 0.000 1.032 69 K CA 0.094 56.476 56.287 0.157 0.000 1.048 69 K CB 0.166 32.794 32.500 0.213 0.000 0.842 69 K HN 0.039 nan 8.250 nan 0.000 0.526 70 M N 1.616 121.282 119.600 0.111 0.000 2.132 70 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 70 M C 1.091 177.439 176.300 0.080 0.000 1.065 70 M CA 1.787 57.138 55.300 0.086 0.000 1.122 70 M CB 0.154 32.744 32.600 -0.017 0.000 1.365 70 M HN 0.017 nan 8.290 nan 0.000 0.411 71 D N -0.438 120.002 120.400 0.067 0.000 2.183 71 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 71 D C 1.906 178.257 176.300 0.084 0.000 0.962 71 D CA 1.275 55.309 54.000 0.056 0.000 0.849 71 D CB -0.166 40.655 40.800 0.035 0.000 0.978 71 D HN 0.442 nan 8.370 nan 0.000 0.488 72 A N 1.425 124.309 122.820 0.108 0.000 1.978 72 A HA -0.075 4.244 4.320 -0.000 0.000 0.220 72 A C 2.293 179.962 177.584 0.142 0.000 1.170 72 A CA 2.034 54.137 52.037 0.111 0.000 0.636 72 A CB -0.418 18.651 19.000 0.115 0.000 0.810 72 A HN 0.245 nan 8.150 nan 0.000 0.448 73 A N -0.241 122.712 122.820 0.222 0.000 1.855 73 A HA 0.487 4.807 4.320 -0.000 0.000 0.213 73 A C 1.733 179.429 177.584 0.187 0.000 1.195 73 A CA 1.217 53.421 52.037 0.279 0.000 0.610 73 A CB -1.002 18.324 19.000 0.543 0.000 0.837 73 A HN 1.010 nan 8.150 nan 0.000 0.444 74 A N 0.000 122.907 122.820 0.144 0.000 0.000 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 74 A CA 0.000 52.084 52.037 0.078 0.000 0.000 74 A CB 0.000 19.019 19.000 0.032 0.000 0.000 74 A HN 0.000 nan 8.150 nan 0.000 0.000