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 2yw8_1_A DATA FIRST_RESID 15 DATA SEQUENCE KDDEATHCRQ CEKEFSISRR KHHCRNCGHI FCNTCSSNEL ALPSYPKPVR DATA SEQUENCE VCDSCHTLLL Q 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.583 176.600 -0.028 0.000 0.988 15 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 15 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 16 D N 1.749 122.146 120.400 -0.005 0.000 2.803 16 D HA 0.348 4.986 4.640 -0.005 0.000 0.218 16 D C -1.424 174.954 176.300 0.130 0.000 1.245 16 D CA -0.123 53.903 54.000 0.044 0.000 0.821 16 D CB 2.099 42.910 40.800 0.018 0.000 1.626 16 D HN 0.342 nan 8.370 nan 0.000 0.487 17 D N 0.549 120.997 120.400 0.080 0.000 2.758 17 D HA 0.302 4.939 4.640 -0.005 0.000 0.279 17 D C -0.295 176.029 176.300 0.039 0.000 1.111 17 D CA -0.274 53.773 54.000 0.077 0.000 1.109 17 D CB 0.751 41.572 40.800 0.036 0.000 1.428 17 D HN 0.517 nan 8.370 nan 0.000 0.586 18 E N -0.952 119.256 120.200 0.012 0.000 2.320 18 E HA -0.157 4.190 4.350 -0.005 0.000 0.234 18 E C -0.783 175.824 176.600 0.011 0.000 1.183 18 E CA 0.245 56.648 56.400 0.003 0.000 0.713 18 E CB -1.092 28.616 29.700 0.013 0.000 1.226 18 E HN 0.427 nan 8.360 nan 0.000 0.382 19 A N -0.404 122.413 122.820 -0.005 0.000 2.264 19 A HA 0.561 4.878 4.320 -0.005 0.000 0.304 19 A C 1.088 178.733 177.584 0.102 0.000 1.100 19 A CA 0.060 52.129 52.037 0.055 0.000 0.839 19 A CB 1.233 20.271 19.000 0.063 0.000 1.121 19 A HN 0.136 nan 8.150 nan 0.000 0.496 20 T N -0.132 114.494 114.554 0.120 0.000 3.028 20 T HA 0.237 4.584 4.350 -0.005 0.000 0.250 20 T C 0.265 174.742 174.700 -0.373 0.000 0.979 20 T CA 0.487 62.548 62.100 -0.066 0.000 1.004 20 T CB -0.115 68.661 68.868 -0.154 0.000 1.120 20 T HN 0.713 nan 8.240 nan 0.000 0.482 21 H N -0.335 118.716 119.070 -0.031 0.000 2.797 21 H HA 0.399 4.952 4.556 -0.005 0.000 0.372 21 H C -0.552 174.477 175.328 -0.498 0.000 1.168 21 H CA -1.072 54.746 56.048 -0.384 0.000 1.163 21 H CB 1.170 30.798 29.762 -0.222 0.000 1.778 21 H HN 0.169 nan 8.280 nan 0.000 0.551 22 C N 2.723 121.599 119.300 -0.707 0.000 2.648 22 C HA 0.037 4.494 4.460 -0.005 0.000 0.415 22 C C 2.261 177.140 174.990 -0.185 0.000 1.366 22 C CA -0.218 58.572 59.018 -0.380 0.000 1.756 22 C CB -0.596 26.986 27.740 -0.264 0.000 2.549 22 C HN 0.810 nan 8.230 nan 0.000 0.597 23 R N 2.184 122.490 120.500 -0.324 0.000 2.139 23 R HA -0.154 4.183 4.340 -0.005 0.000 0.243 23 R C 2.035 178.277 176.300 -0.097 0.000 1.145 23 R CA 2.338 58.228 56.100 -0.351 0.000 0.976 23 R CB -0.194 29.632 30.300 -0.790 0.000 0.866 23 R HN 0.938 nan 8.270 nan 0.000 0.449 24 Q N -0.589 119.268 119.800 0.094 0.000 2.019 24 Q HA -0.105 4.232 4.340 -0.005 0.000 0.195 24 Q C 2.328 178.372 176.000 0.074 0.000 0.981 24 Q CA 1.561 57.485 55.803 0.202 0.000 0.832 24 Q CB -0.069 28.895 28.738 0.376 0.000 0.902 24 Q HN 0.517 nan 8.270 nan 0.000 0.461 25 C N -0.169 119.165 119.300 0.058 0.000 2.539 25 C HA 0.291 4.748 4.460 -0.005 0.000 0.268 25 C C 0.716 175.681 174.990 -0.042 0.000 1.395 25 C CA 0.418 59.440 59.018 0.006 0.000 1.757 25 C CB -0.806 26.940 27.740 0.010 0.000 1.851 25 C HN 0.810 nan 8.230 nan 0.000 0.545 26 E N -0.320 119.838 120.200 -0.070 0.000 3.673 26 E HA -0.210 4.137 4.350 -0.005 0.000 0.309 26 E C -0.074 176.470 176.600 -0.094 0.000 0.819 26 E CA 0.823 57.163 56.400 -0.100 0.000 1.111 26 E CB -1.123 28.508 29.700 -0.114 0.000 1.561 26 E HN 0.783 nan 8.360 nan 0.000 0.450 27 K N 1.111 121.439 120.400 -0.120 0.000 2.276 27 K HA 0.172 4.489 4.320 -0.005 0.000 0.259 27 K C 0.353 176.858 176.600 -0.158 0.000 1.001 27 K CA -0.041 56.187 56.287 -0.099 0.000 0.927 27 K CB 0.495 32.934 32.500 -0.101 0.000 0.969 27 K HN 0.079 nan 8.250 nan 0.000 0.490 28 E N 1.709 121.873 120.200 -0.060 0.000 2.289 28 E HA 0.072 4.419 4.350 -0.005 0.000 0.278 28 E C -0.822 175.619 176.600 -0.263 0.000 1.032 28 E CA -0.464 55.817 56.400 -0.199 0.000 0.854 28 E CB 0.494 30.157 29.700 -0.063 0.000 1.046 28 E HN 0.171 nan 8.360 nan 0.000 0.409 29 F N 2.041 121.901 119.950 -0.150 0.000 2.459 29 F HA 0.111 4.634 4.527 -0.006 0.000 0.346 29 F C 1.095 176.839 175.800 -0.095 0.000 1.128 29 F CA 0.178 58.113 58.000 -0.107 0.000 1.268 29 F CB 0.965 39.887 39.000 -0.130 0.000 1.161 29 F HN 0.418 nan 8.300 nan 0.000 0.583 30 S N 0.665 116.455 115.700 0.150 0.000 2.724 30 S HA 0.417 4.884 4.470 -0.005 0.000 0.278 30 S C 0.234 174.862 174.600 0.046 0.000 1.190 30 S CA -0.865 57.372 58.200 0.061 0.000 0.860 30 S CB 0.509 63.730 63.200 0.035 0.000 1.206 30 S HN 0.217 nan 8.310 nan 0.000 0.507 31 I N 1.548 122.132 120.570 0.023 0.000 2.361 31 I HA -0.037 4.130 4.170 -0.005 0.000 0.251 31 I C 2.316 178.447 176.117 0.024 0.000 1.133 31 I CA 1.521 62.830 61.300 0.014 0.000 1.413 31 I CB -0.946 37.059 38.000 0.008 0.000 1.073 31 I HN 0.645 nan 8.210 nan 0.000 0.424 32 S N -0.345 115.374 115.700 0.032 0.000 2.562 32 S HA 0.095 4.562 4.470 -0.005 0.000 0.221 32 S C 1.087 175.722 174.600 0.059 0.000 0.975 32 S CA 0.102 58.324 58.200 0.038 0.000 0.918 32 S CB -0.206 63.012 63.200 0.030 0.000 0.772 32 S HN 0.330 nan 8.310 nan 0.000 0.531 33 R N 1.784 122.334 120.500 0.084 0.000 2.472 33 R HA 0.228 4.566 4.340 -0.005 0.000 0.294 33 R C -0.767 175.643 176.300 0.184 0.000 1.243 33 R CA -0.569 55.617 56.100 0.144 0.000 1.023 33 R CB 0.426 30.814 30.300 0.146 0.000 1.157 33 R HN 0.024 nan 8.270 nan 0.000 0.530 34 R N 2.601 123.156 120.500 0.093 0.000 2.698 34 R HA 0.052 4.389 4.340 -0.005 0.000 0.266 34 R C -0.361 175.781 176.300 -0.264 0.000 1.026 34 R CA 0.588 56.633 56.100 -0.093 0.000 1.102 34 R CB 0.613 30.847 30.300 -0.110 0.000 0.978 34 R HN 0.517 nan 8.270 nan 0.000 0.436 35 K N 2.775 122.828 120.400 -0.579 0.000 2.130 35 K HA 0.323 4.641 4.320 -0.005 0.000 0.268 35 K C -0.334 175.776 176.600 -0.817 0.000 0.983 35 K CA -0.549 55.227 56.287 -0.852 0.000 0.893 35 K CB 1.230 33.158 32.500 -0.953 0.000 1.066 35 K HN 0.516 nan 8.250 nan 0.000 0.450 36 H N 0.879 119.808 119.070 -0.235 0.000 2.895 36 H HA 0.270 4.824 4.556 -0.004 0.000 0.373 36 H C -0.917 174.329 175.328 -0.137 0.000 1.174 36 H CA -0.751 55.248 56.048 -0.082 0.000 1.144 36 H CB 1.615 31.402 29.762 0.042 0.000 1.793 36 H HN 0.586 nan 8.280 nan 0.000 0.551 37 H N -0.223 118.971 119.070 0.206 0.000 2.457 37 H HA 0.229 4.782 4.556 -0.005 0.000 0.335 37 H C -0.250 175.193 175.328 0.193 0.000 1.115 37 H CA -0.254 55.912 56.048 0.197 0.000 1.219 37 H CB 1.499 31.321 29.762 0.100 0.000 1.471 37 H HN 0.489 nan 8.280 nan 0.000 0.491 38 C N 4.235 123.752 119.300 0.361 0.000 2.394 38 C HA 0.250 4.707 4.460 -0.005 0.000 0.362 38 C C 1.659 176.729 174.990 0.134 0.000 1.268 38 C CA -0.487 58.625 59.018 0.157 0.000 1.828 38 C CB -0.583 27.218 27.740 0.101 0.000 2.442 38 C HN 0.968 nan 8.230 nan 0.000 0.549 39 R N 2.889 123.392 120.500 0.005 0.000 2.285 39 R HA -0.044 4.293 4.340 -0.005 0.000 0.213 39 R C 1.820 178.141 176.300 0.035 0.000 1.068 39 R CA 1.524 57.586 56.100 -0.063 0.000 1.004 39 R CB -0.216 29.801 30.300 -0.472 0.000 0.873 39 R HN 0.899 nan 8.270 nan 0.000 0.467 40 N N -1.328 117.398 118.700 0.043 0.000 2.387 40 N HA -0.077 4.660 4.740 -0.005 0.000 0.176 40 N C 1.209 176.784 175.510 0.108 0.000 1.022 40 N CA 0.995 54.092 53.050 0.079 0.000 0.883 40 N CB 0.314 38.829 38.487 0.047 0.000 1.019 40 N HN 0.323 nan 8.380 nan 0.000 0.435 41 C N -2.485 116.899 119.300 0.139 0.000 3.392 41 C HA 0.674 5.131 4.460 -0.005 0.000 0.301 41 C C 1.629 176.676 174.990 0.094 0.000 1.354 41 C CA 0.139 59.258 59.018 0.169 0.000 1.732 41 C CB -0.243 27.677 27.740 0.300 0.000 2.269 41 C HN 0.429 nan 8.230 nan 0.000 0.673 42 G N 0.896 109.776 108.800 0.134 0.000 2.189 42 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.267 42 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.267 42 G C 0.007 174.966 174.900 0.099 0.000 0.975 42 G CA 0.838 45.997 45.100 0.099 0.000 0.644 42 G HN 0.804 nan 8.290 nan 0.000 0.537 43 H N -0.439 118.815 119.070 0.306 0.000 2.607 43 H HA 0.455 5.008 4.556 -0.006 0.000 0.367 43 H C 0.577 175.909 175.328 0.007 0.000 1.181 43 H CA 0.024 56.150 56.048 0.129 0.000 1.402 43 H CB 0.783 30.564 29.762 0.031 0.000 1.474 43 H HN 0.137 nan 8.280 nan 0.000 0.596 44 I N 2.414 122.888 120.570 -0.160 0.000 2.342 44 I HA 0.108 4.275 4.170 -0.005 0.000 0.291 44 I C -0.224 175.694 176.117 -0.332 0.000 1.010 44 I CA 0.409 61.536 61.300 -0.288 0.000 1.308 44 I CB -0.022 37.764 38.000 -0.358 0.000 1.400 44 I HN 0.241 nan 8.210 nan 0.000 0.488 45 F N 4.269 124.320 119.950 0.168 0.000 2.593 45 F HA 0.564 5.090 4.527 -0.002 0.000 0.320 45 F C 0.457 176.523 175.800 0.443 0.000 1.060 45 F CA -0.874 57.320 58.000 0.324 0.000 0.940 45 F CB 1.205 40.311 39.000 0.177 0.000 1.268 45 F HN 0.553 nan 8.300 nan 0.000 0.475 46 C N -0.060 119.620 119.300 0.634 0.000 2.563 46 C HA 0.339 4.796 4.460 -0.005 0.000 0.358 46 C C 1.687 176.928 174.990 0.418 0.000 1.336 46 C CA -0.462 58.892 59.018 0.561 0.000 2.454 46 C CB 0.516 28.430 27.740 0.290 0.000 2.448 46 C HN 0.987 nan 8.230 nan 0.000 0.670 47 N N 0.298 119.213 118.700 0.358 0.000 2.166 47 N HA -0.095 4.643 4.740 -0.005 0.000 0.186 47 N C 1.714 177.232 175.510 0.013 0.000 1.019 47 N CA 2.210 55.297 53.050 0.061 0.000 0.856 47 N CB -0.313 38.193 38.487 0.032 0.000 0.993 47 N HN 0.865 nan 8.380 nan 0.000 0.426 48 T N -1.151 113.440 114.554 0.062 0.000 2.867 48 T HA -0.075 4.273 4.350 -0.005 0.000 0.268 48 T C 1.766 176.475 174.700 0.014 0.000 1.057 48 T CA 0.997 63.111 62.100 0.024 0.000 1.136 48 T CB -0.423 68.465 68.868 0.033 0.000 0.874 48 T HN 0.364 nan 8.240 nan 0.000 0.466 49 C N 2.204 121.542 119.300 0.064 0.000 2.626 49 C HA 0.233 4.690 4.460 -0.005 0.000 0.266 49 C C 1.808 176.761 174.990 -0.063 0.000 1.317 49 C CA -0.045 59.002 59.018 0.047 0.000 1.716 49 C CB -1.283 26.568 27.740 0.185 0.000 1.819 49 C HN 0.601 nan 8.230 nan 0.000 0.578 50 S N -0.573 115.085 115.700 -0.071 0.000 2.665 50 S HA 0.100 4.567 4.470 -0.005 0.000 0.235 50 S C 0.649 175.149 174.600 -0.166 0.000 1.084 50 S CA 0.109 58.214 58.200 -0.159 0.000 1.151 50 S CB -0.331 62.802 63.200 -0.111 0.000 1.151 50 S HN 0.475 nan 8.310 nan 0.000 0.461 51 S N 0.677 116.279 115.700 -0.162 0.000 2.650 51 S HA 0.192 4.660 4.470 -0.005 0.000 0.219 51 S C 0.074 174.560 174.600 -0.189 0.000 0.960 51 S CA -0.323 57.780 58.200 -0.162 0.000 0.925 51 S CB -0.660 62.463 63.200 -0.130 0.000 0.775 51 S HN 0.636 nan 8.310 nan 0.000 0.525 52 N N 1.221 119.779 118.700 -0.236 0.000 2.370 52 N HA 0.544 5.282 4.740 -0.005 0.000 0.303 52 N C -1.132 174.288 175.510 -0.150 0.000 1.103 52 N CA -0.761 52.136 53.050 -0.254 0.000 0.848 52 N CB 1.280 39.445 38.487 -0.537 0.000 1.235 52 N HN 0.284 nan 8.380 nan 0.000 0.496 53 E N 1.004 121.147 120.200 -0.095 0.000 2.238 53 E HA 0.622 4.970 4.350 -0.005 0.000 0.267 53 E C -0.932 175.658 176.600 -0.015 0.000 0.887 53 E CA -0.906 55.456 56.400 -0.062 0.000 0.769 53 E CB 2.135 31.800 29.700 -0.059 0.000 1.187 53 E HN 0.468 nan 8.360 nan 0.000 0.416 54 L N -1.780 119.436 121.223 -0.012 0.000 2.568 54 L HA 0.865 5.202 4.340 -0.005 0.000 0.257 54 L C -1.067 175.802 176.870 -0.003 0.000 1.024 54 L CA -1.265 53.583 54.840 0.014 0.000 0.854 54 L CB 1.641 43.733 42.059 0.054 0.000 1.460 54 L HN 0.596 nan 8.230 nan 0.000 0.409 55 A N 2.255 125.083 122.820 0.014 0.000 2.454 55 A HA 0.568 4.885 4.320 -0.005 0.000 0.260 55 A C -0.503 177.106 177.584 0.041 0.000 1.106 55 A CA -0.088 51.966 52.037 0.028 0.000 0.780 55 A CB 0.134 19.152 19.000 0.030 0.000 1.044 55 A HN 0.655 nan 8.150 nan 0.000 0.498 56 L N 4.810 126.081 121.223 0.080 0.000 2.376 56 L HA 0.294 4.631 4.340 -0.005 0.000 0.275 56 L C -1.682 175.316 176.870 0.214 0.000 0.987 56 L CA -1.939 52.982 54.840 0.135 0.000 0.828 56 L CB 2.462 44.597 42.059 0.127 0.000 1.249 56 L HN 0.518 nan 8.230 nan 0.000 0.409 57 P HA -0.313 nan 4.420 nan 0.000 0.222 57 P C 1.626 178.964 177.300 0.063 0.000 1.147 57 P CA 1.772 64.926 63.100 0.089 0.000 0.958 57 P CB 0.245 31.979 31.700 0.057 0.000 0.788 58 S N -2.614 113.101 115.700 0.025 0.000 2.440 58 S HA -0.158 4.309 4.470 -0.005 0.000 0.240 58 S C 0.467 174.834 174.600 -0.388 0.000 1.014 58 S CA 0.833 58.895 58.200 -0.229 0.000 0.980 58 S CB -0.822 62.132 63.200 -0.410 0.000 0.775 58 S HN 0.044 nan 8.310 nan 0.000 0.499 59 Y N 0.621 120.924 120.300 0.005 0.000 2.419 59 Y HA 0.498 5.045 4.550 -0.006 0.000 0.328 59 Y C -1.302 174.600 175.900 0.004 0.000 1.162 59 Y CA -2.408 55.695 58.100 0.005 0.000 1.174 59 Y CB 0.211 38.675 38.460 0.008 0.000 1.228 59 Y HN -0.023 nan 8.280 nan 0.000 0.473 60 P HA 0.048 nan 4.420 nan 0.000 0.217 60 P C -0.591 176.758 177.300 0.081 0.000 1.154 60 P CA 1.064 64.216 63.100 0.086 0.000 0.841 60 P CB 0.602 32.339 31.700 0.062 0.000 0.790 61 K N -0.884 119.572 120.400 0.094 0.000 2.350 61 K HA 0.483 4.800 4.320 -0.005 0.000 0.241 61 K C -2.722 173.903 176.600 0.041 0.000 0.994 61 K CA -2.501 53.819 56.287 0.055 0.000 0.839 61 K CB 0.666 33.190 32.500 0.040 0.000 1.244 61 K HN -0.256 nan 8.250 nan 0.000 0.443 62 P HA -0.068 nan 4.420 nan 0.000 0.264 62 P C -0.828 176.437 177.300 -0.057 0.000 1.183 62 P CA -0.191 62.900 63.100 -0.015 0.000 0.763 62 P CB 0.446 32.138 31.700 -0.012 0.000 0.807 63 V N 0.969 120.809 119.914 -0.123 0.000 3.046 63 V HA 0.578 4.695 4.120 -0.005 0.000 0.316 63 V C 0.064 176.062 176.094 -0.160 0.000 1.104 63 V CA -1.351 60.826 62.300 -0.205 0.000 1.006 63 V CB 1.963 33.483 31.823 -0.506 0.000 1.058 63 V HN 0.380 nan 8.190 nan 0.000 0.440 64 R N 1.305 121.720 120.500 -0.142 0.000 2.438 64 R HA 0.642 4.979 4.340 -0.005 0.000 0.287 64 R C -0.712 175.521 176.300 -0.110 0.000 1.077 64 R CA 0.069 56.104 56.100 -0.110 0.000 1.034 64 R CB 1.192 31.447 30.300 -0.076 0.000 0.993 64 R HN 1.136 nan 8.270 nan 0.000 0.459 65 V N 2.005 121.848 119.914 -0.117 0.000 3.007 65 V HA 0.475 4.592 4.120 -0.005 0.000 0.311 65 V C 0.276 176.236 176.094 -0.223 0.000 1.120 65 V CA -1.317 60.906 62.300 -0.129 0.000 0.980 65 V CB 1.017 32.803 31.823 -0.061 0.000 1.033 65 V HN 1.061 nan 8.190 nan 0.000 0.429 66 C N 1.119 120.185 119.300 -0.391 0.000 2.639 66 C HA 0.465 4.922 4.460 -0.005 0.000 0.360 66 C C 1.567 176.399 174.990 -0.263 0.000 1.351 66 C CA 0.258 58.916 59.018 -0.601 0.000 2.408 66 C CB -0.022 26.901 27.740 -1.361 0.000 2.517 66 C HN 0.924 nan 8.230 nan 0.000 0.696 67 D N 0.431 120.712 120.400 -0.199 0.000 2.144 67 D HA -0.114 4.523 4.640 -0.005 0.000 0.199 67 D C 2.324 178.635 176.300 0.018 0.000 0.984 67 D CA 1.993 55.967 54.000 -0.044 0.000 0.834 67 D CB -0.512 40.270 40.800 -0.030 0.000 0.955 67 D HN 0.762 nan 8.370 nan 0.000 0.465 68 S N -0.116 115.569 115.700 -0.025 0.000 2.351 68 S HA -0.180 4.287 4.470 -0.005 0.000 0.220 68 S C 2.300 176.906 174.600 0.010 0.000 1.035 68 S CA 1.554 59.760 58.200 0.009 0.000 1.031 68 S CB -0.673 62.545 63.200 0.029 0.000 0.928 68 S HN 0.362 nan 8.310 nan 0.000 0.433 69 C N 1.576 120.874 119.300 -0.004 0.000 2.411 69 C HA -0.057 4.401 4.460 -0.005 0.000 0.279 69 C C 2.618 177.615 174.990 0.011 0.000 1.288 69 C CA 0.979 60.000 59.018 0.006 0.000 1.764 69 C CB -1.981 25.758 27.740 -0.002 0.000 1.974 69 C HN 0.760 nan 8.230 nan 0.000 0.498 70 H N 0.481 119.509 119.070 -0.070 0.000 2.321 70 H HA -0.141 4.416 4.556 0.000 0.000 0.300 70 H C 2.065 177.371 175.328 -0.037 0.000 1.087 70 H CA 2.059 58.071 56.048 -0.059 0.000 1.319 70 H CB -0.160 29.558 29.762 -0.074 0.000 1.379 70 H HN 0.360 nan 8.280 nan 0.000 0.501 71 T N 1.671 116.158 114.554 -0.112 0.000 2.777 71 T HA -0.117 4.230 4.350 -0.005 0.000 0.266 71 T C 2.161 176.795 174.700 -0.111 0.000 1.040 71 T CA 0.980 62.999 62.100 -0.135 0.000 1.141 71 T CB -0.353 68.497 68.868 -0.029 0.000 0.868 71 T HN 0.187 nan 8.240 nan 0.000 0.444 72 L N 0.984 122.170 121.223 -0.062 0.000 2.012 72 L HA 0.028 4.365 4.340 -0.005 0.000 0.210 72 L C 1.855 178.693 176.870 -0.054 0.000 1.073 72 L CA 1.762 56.578 54.840 -0.039 0.000 0.748 72 L CB -0.460 41.594 42.059 -0.009 0.000 0.891 72 L HN 0.247 nan 8.230 nan 0.000 0.431 73 L N -1.113 120.065 121.223 -0.074 0.000 2.599 73 L HA -0.006 4.332 4.340 -0.005 0.000 0.230 73 L C 1.732 178.540 176.870 -0.104 0.000 1.141 73 L CA 0.069 54.867 54.840 -0.070 0.000 0.877 73 L CB -0.182 41.849 42.059 -0.046 0.000 1.009 73 L HN 0.285 nan 8.230 nan 0.000 0.447 74 L N -1.052 120.075 121.223 -0.160 0.000 2.640 74 L HA 0.127 4.464 4.340 -0.005 0.000 0.230 74 L C 1.388 178.200 176.870 -0.097 0.000 1.123 74 L CA 0.024 54.768 54.840 -0.161 0.000 0.900 74 L CB 0.231 42.125 42.059 -0.274 0.000 1.146 74 L HN 0.330 nan 8.230 nan 0.000 0.484 75 Q N 0.000 119.755 119.800 -0.074 0.000 2.315 75 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 75 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 75 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 75 Q HN 0.000 nan 8.270 nan 0.000 0.481