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 1dlb_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIVQQQNNLL RAIEAQQHLL QLTVWGIKQL QARSXXRGGW MEWDREINNY DATA SEQUENCE TSLIHSLIEE SQNLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 I N 0.147 120.718 120.570 0.003 0.000 2.286 3 I HA -0.165 4.007 4.170 0.003 0.000 0.248 3 I C 2.659 178.778 176.117 0.003 0.000 1.115 3 I CA 1.027 62.329 61.300 0.003 0.000 1.392 3 I CB -0.275 37.727 38.000 0.003 0.000 1.065 3 I HN 0.272 nan 8.210 nan 0.000 0.418 4 V N 0.418 120.334 119.914 0.003 0.000 2.358 4 V HA -0.292 3.830 4.120 0.003 0.000 0.246 4 V C 2.457 178.553 176.094 0.003 0.000 1.047 4 V CA 1.958 64.260 62.300 0.003 0.000 1.035 4 V CB -0.711 31.114 31.823 0.003 0.000 0.658 4 V HN 0.513 nan 8.190 nan 0.000 0.452 5 Q N -0.124 119.678 119.800 0.003 0.000 2.079 5 Q HA -0.294 4.048 4.340 0.003 0.000 0.200 5 Q C 2.342 178.345 176.000 0.004 0.000 0.974 5 Q CA 2.005 57.810 55.803 0.003 0.000 0.840 5 Q CB -0.102 28.637 28.738 0.003 0.000 0.898 5 Q HN 0.628 nan 8.270 nan 0.000 0.430 6 Q N 0.600 120.403 119.800 0.004 0.000 2.124 6 Q HA -0.216 4.125 4.340 0.003 0.000 0.202 6 Q C 1.851 177.854 176.000 0.006 0.000 0.977 6 Q CA 2.047 57.853 55.803 0.005 0.000 0.850 6 Q CB -0.110 28.631 28.738 0.005 0.000 0.901 6 Q HN 0.468 nan 8.270 nan 0.000 0.429 7 Q N -0.381 119.422 119.800 0.006 0.000 2.079 7 Q HA -0.107 4.235 4.340 0.003 0.000 0.200 7 Q C 1.687 177.692 176.000 0.007 0.000 0.974 7 Q CA 1.682 57.489 55.803 0.006 0.000 0.840 7 Q CB -0.031 28.710 28.738 0.006 0.000 0.898 7 Q HN 0.609 nan 8.270 nan 0.000 0.430 8 N N -0.168 118.536 118.700 0.006 0.000 2.244 8 N HA -0.139 4.602 4.740 0.003 0.000 0.183 8 N C 1.348 176.863 175.510 0.009 0.000 1.016 8 N CA 0.825 53.879 53.050 0.007 0.000 0.866 8 N CB -0.058 38.432 38.487 0.006 0.000 0.980 8 N HN 0.184 nan 8.380 nan 0.000 0.430 9 N N 0.817 119.522 118.700 0.008 0.000 2.216 9 N HA 0.051 4.793 4.740 0.003 0.000 0.183 9 N C 1.604 177.121 175.510 0.012 0.000 1.017 9 N CA 0.457 53.513 53.050 0.009 0.000 0.861 9 N CB 0.117 38.609 38.487 0.008 0.000 0.986 9 N HN 0.136 nan 8.380 nan 0.000 0.428 10 L N -0.271 120.959 121.223 0.011 0.000 2.056 10 L HA -0.124 4.218 4.340 0.003 0.000 0.207 10 L C 2.077 178.956 176.870 0.015 0.000 1.078 10 L CA 0.623 55.470 54.840 0.012 0.000 0.749 10 L CB -0.450 41.615 42.059 0.010 0.000 0.901 10 L HN 0.273 nan 8.230 nan 0.000 0.433 11 L N -0.030 121.202 121.223 0.014 0.000 2.046 11 L HA -0.173 4.169 4.340 0.003 0.000 0.208 11 L C 2.732 179.615 176.870 0.021 0.000 1.077 11 L CA 1.654 56.504 54.840 0.016 0.000 0.747 11 L CB -0.514 41.553 42.059 0.013 0.000 0.896 11 L HN 0.080 nan 8.230 nan 0.000 0.432 12 R N -0.474 120.038 120.500 0.021 0.000 2.096 12 R HA -0.116 4.225 4.340 0.003 0.000 0.235 12 R C 2.185 178.505 176.300 0.034 0.000 1.127 12 R CA 1.250 57.366 56.100 0.027 0.000 0.968 12 R CB -0.644 29.668 30.300 0.020 0.000 0.861 12 R HN 0.546 nan 8.270 nan 0.000 0.440 13 A N 1.169 124.005 122.820 0.027 0.000 1.930 13 A HA -0.089 4.232 4.320 0.003 0.000 0.217 13 A C 2.132 179.737 177.584 0.035 0.000 1.175 13 A CA 0.966 53.020 52.037 0.029 0.000 0.627 13 A CB -0.338 18.675 19.000 0.022 0.000 0.815 13 A HN 0.152 nan 8.150 nan 0.000 0.443 14 I N -0.284 120.304 120.570 0.030 0.000 2.252 14 I HA -0.254 3.918 4.170 0.003 0.000 0.245 14 I C 2.429 178.566 176.117 0.034 0.000 1.102 14 I CA 1.548 62.865 61.300 0.028 0.000 1.385 14 I CB -0.409 37.604 38.000 0.022 0.000 1.064 14 I HN 0.437 nan 8.210 nan 0.000 0.414 15 E N 0.997 121.221 120.200 0.040 0.000 2.106 15 E HA -0.181 4.170 4.350 0.003 0.000 0.192 15 E C 2.339 179.009 176.600 0.117 0.000 0.984 15 E CA 1.233 57.660 56.400 0.046 0.000 0.806 15 E CB -0.195 29.541 29.700 0.059 0.000 0.750 15 E HN 0.506 nan 8.360 nan 0.000 0.458 16 A N 1.272 124.170 122.820 0.130 0.000 1.930 16 A HA -0.225 4.097 4.320 0.003 0.000 0.217 16 A C 2.046 179.709 177.584 0.132 0.000 1.175 16 A CA 1.259 53.392 52.037 0.160 0.000 0.627 16 A CB -0.337 18.712 19.000 0.082 0.000 0.815 16 A HN 0.156 nan 8.150 nan 0.000 0.443 17 Q N -1.343 118.505 119.800 0.079 0.000 2.230 17 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 17 Q C 2.215 178.248 176.000 0.056 0.000 0.963 17 Q CA 1.363 57.202 55.803 0.061 0.000 0.866 17 Q CB -0.092 28.670 28.738 0.039 0.000 0.931 17 Q HN 0.711 nan 8.270 nan 0.000 0.452 18 Q N 0.055 119.875 119.800 0.033 0.000 2.119 18 Q HA -0.180 4.162 4.340 0.003 0.000 0.201 18 Q C 1.641 177.630 176.000 -0.019 0.000 0.972 18 Q CA 1.574 57.372 55.803 -0.007 0.000 0.847 18 Q CB -0.088 28.627 28.738 -0.038 0.000 0.903 18 Q HN 0.465 nan 8.270 nan 0.000 0.433 19 H N -0.661 118.435 119.070 0.042 0.000 2.321 19 H HA -0.114 4.444 4.556 0.002 0.000 0.300 19 H C 1.884 177.230 175.328 0.030 0.000 1.087 19 H CA 1.617 57.683 56.048 0.030 0.000 1.319 19 H CB -0.172 29.595 29.762 0.008 0.000 1.379 19 H HN 0.251 nan 8.280 nan 0.000 0.501 20 L N 0.539 121.855 121.223 0.155 0.000 2.046 20 L HA -0.137 4.204 4.340 0.003 0.000 0.208 20 L C 2.398 179.323 176.870 0.090 0.000 1.077 20 L CA 0.989 55.890 54.840 0.102 0.000 0.747 20 L CB -0.730 41.376 42.059 0.078 0.000 0.896 20 L HN 0.097 nan 8.230 nan 0.000 0.432 21 L N -0.687 120.581 121.223 0.074 0.000 2.046 21 L HA -0.242 4.099 4.340 0.003 0.000 0.208 21 L C 2.510 179.425 176.870 0.076 0.000 1.077 21 L CA 1.781 56.658 54.840 0.062 0.000 0.747 21 L CB -0.681 41.398 42.059 0.033 0.000 0.896 21 L HN 0.438 nan 8.230 nan 0.000 0.432 22 Q N -1.227 118.620 119.800 0.078 0.000 2.167 22 Q HA -0.143 4.199 4.340 0.003 0.000 0.202 22 Q C 2.265 178.356 176.000 0.151 0.000 0.970 22 Q CA 1.168 57.029 55.803 0.096 0.000 0.855 22 Q CB -0.129 28.659 28.738 0.083 0.000 0.911 22 Q HN 0.506 nan 8.270 nan 0.000 0.438 23 L N 0.518 121.824 121.223 0.138 0.000 2.093 23 L HA -0.147 4.194 4.340 0.003 0.000 0.208 23 L C 2.710 179.717 176.870 0.229 0.000 1.085 23 L CA 1.585 56.523 54.840 0.164 0.000 0.755 23 L CB -0.734 41.385 42.059 0.100 0.000 0.904 23 L HN 0.390 nan 8.230 nan 0.000 0.435 24 T N -3.698 110.957 114.554 0.169 0.000 2.904 24 T HA -0.084 4.268 4.350 0.003 0.000 0.267 24 T C 1.822 176.632 174.700 0.183 0.000 1.059 24 T CA 0.860 63.056 62.100 0.159 0.000 1.137 24 T CB -0.571 68.368 68.868 0.120 0.000 0.879 24 T HN 0.054 nan 8.240 nan 0.000 0.467 25 V N 0.053 120.081 119.914 0.191 0.000 2.295 25 V HA -0.083 4.039 4.120 0.003 0.000 0.246 25 V C 2.232 178.458 176.094 0.219 0.000 1.049 25 V CA 1.765 64.190 62.300 0.207 0.000 1.024 25 V CB -0.898 30.992 31.823 0.112 0.000 0.648 25 V HN 0.704 nan 8.190 nan 0.000 0.447 26 W N 1.307 122.641 121.300 0.056 0.000 2.335 26 W HA -0.140 4.521 4.660 0.003 0.000 0.311 26 W C 2.333 178.866 176.519 0.022 0.000 1.213 26 W CA 2.118 59.484 57.345 0.037 0.000 1.274 26 W CB -0.784 28.694 29.460 0.030 0.000 1.148 26 W HN 0.249 nan 8.180 nan 0.000 0.498 27 G N 0.595 109.511 108.800 0.193 0.000 2.440 27 G HA2 -0.295 3.667 3.960 0.003 0.000 0.218 27 G HA3 -0.295 3.667 3.960 0.003 0.000 0.218 27 G C 1.526 176.330 174.900 -0.160 0.000 1.154 27 G CA 1.462 46.554 45.100 -0.013 0.000 0.767 27 G HN 0.362 nan 8.290 nan 0.000 0.552 28 I N 0.344 120.868 120.570 -0.077 0.000 2.226 28 I HA -0.173 3.999 4.170 0.003 0.000 0.245 28 I C 2.820 178.737 176.117 -0.332 0.000 1.100 28 I CA 1.284 62.486 61.300 -0.164 0.000 1.374 28 I CB -0.163 37.806 38.000 -0.053 0.000 1.057 28 I HN 0.135 nan 8.210 nan 0.000 0.413 29 K N 0.254 120.488 120.400 -0.277 0.000 2.097 29 K HA -0.195 4.127 4.320 0.003 0.000 0.206 29 K C 2.172 178.515 176.600 -0.428 0.000 1.049 29 K CA 1.064 57.138 56.287 -0.355 0.000 0.933 29 K CB -0.107 32.263 32.500 -0.218 0.000 0.717 29 K HN 0.308 nan 8.250 nan 0.000 0.442 30 Q N 0.492 119.977 119.800 -0.524 0.000 2.119 30 Q HA -0.113 4.229 4.340 0.003 0.000 0.201 30 Q C 2.150 177.952 176.000 -0.330 0.000 0.972 30 Q CA 1.107 56.609 55.803 -0.503 0.000 0.847 30 Q CB -0.274 28.047 28.738 -0.696 0.000 0.903 30 Q HN 0.198 nan 8.270 nan 0.000 0.433 31 L N 1.407 122.448 121.223 -0.303 0.000 2.027 31 L HA -0.203 4.138 4.340 0.003 0.000 0.206 31 L C 2.600 179.331 176.870 -0.232 0.000 1.074 31 L CA 1.940 56.646 54.840 -0.223 0.000 0.745 31 L CB -1.213 40.732 42.059 -0.190 0.000 0.898 31 L HN 0.377 nan 8.230 nan 0.000 0.433 32 Q N -0.831 118.752 119.800 -0.361 0.000 2.084 32 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 32 Q C 2.137 177.996 176.000 -0.236 0.000 0.978 32 Q CA 1.703 57.277 55.803 -0.381 0.000 0.844 32 Q CB -0.721 27.457 28.738 -0.933 0.000 0.898 32 Q HN 0.336 nan 8.270 nan 0.000 0.426 33 A N 1.646 124.312 122.820 -0.257 0.000 1.917 33 A HA -0.265 4.056 4.320 0.003 0.000 0.219 33 A C 2.522 180.042 177.584 -0.107 0.000 1.182 33 A CA 2.818 54.756 52.037 -0.165 0.000 0.633 33 A CB -1.294 17.599 19.000 -0.180 0.000 0.819 33 A HN 0.587 nan 8.150 nan 0.000 0.448 34 R N 0.054 120.484 120.500 -0.116 0.000 2.117 34 R HA -0.022 4.320 4.340 0.003 0.000 0.243 34 R C 1.752 178.024 176.300 -0.046 0.000 1.143 34 R CA 1.895 57.950 56.100 -0.076 0.000 0.968 34 R CB -1.614 28.639 30.300 -0.079 0.000 0.863 34 R HN 0.604 nan 8.270 nan 0.000 0.444 39 G N -0.488 108.406 108.800 0.157 0.000 2.451 39 G HA2 -0.132 3.830 3.960 0.003 0.000 0.253 39 G HA3 -0.132 3.830 3.960 0.003 0.000 0.253 39 G C 1.319 176.266 174.900 0.077 0.000 1.033 39 G CA 0.883 46.071 45.100 0.146 0.000 0.633 39 G HN 1.896 nan 8.290 nan 0.000 0.537 40 G N -0.935 107.785 108.800 -0.133 0.000 3.943 40 G HA2 0.424 4.386 3.960 0.003 0.000 0.275 40 G HA3 0.424 4.386 3.960 0.003 0.000 0.275 40 G C 0.470 175.250 174.900 -0.200 0.000 1.234 40 G CA 0.037 45.054 45.100 -0.138 0.000 1.522 40 G HN 0.455 nan 8.290 nan 0.000 0.636 41 W N 0.136 121.461 121.300 0.042 0.000 3.278 41 W HA 0.248 4.909 4.660 0.002 0.000 0.308 41 W C 2.214 178.843 176.519 0.184 0.000 1.253 41 W CA -0.684 56.728 57.345 0.113 0.000 1.759 41 W CB 0.104 29.620 29.460 0.093 0.000 1.093 41 W HN 0.371 nan 8.180 nan 0.000 0.648 42 M N 0.971 120.735 119.600 0.274 0.000 2.151 42 M HA -0.336 4.145 4.480 0.003 0.000 0.256 42 M C 2.216 178.631 176.300 0.191 0.000 1.072 42 M CA 2.551 57.969 55.300 0.196 0.000 1.090 42 M CB -0.231 32.438 32.600 0.114 0.000 1.294 42 M HN 0.006 nan 8.290 nan 0.000 0.415 43 E N -0.313 119.989 120.200 0.170 0.000 2.077 43 E HA -0.243 4.109 4.350 0.003 0.000 0.193 43 E C 1.572 178.299 176.600 0.213 0.000 0.989 43 E CA 2.124 58.613 56.400 0.148 0.000 0.800 43 E CB -0.830 28.937 29.700 0.112 0.000 0.746 43 E HN 0.713 nan 8.360 nan 0.000 0.452 44 W N 1.538 122.916 121.300 0.130 0.000 2.318 44 W HA -0.202 4.460 4.660 0.004 0.000 0.313 44 W C 1.637 178.254 176.519 0.164 0.000 1.221 44 W CA 2.247 59.705 57.345 0.188 0.000 1.266 44 W CB -0.429 29.251 29.460 0.366 0.000 1.150 44 W HN 0.117 nan 8.180 nan 0.000 0.496 45 D N -0.683 119.889 120.400 0.287 0.000 2.117 45 D HA -0.205 4.437 4.640 0.003 0.000 0.197 45 D C 2.173 178.450 176.300 -0.038 0.000 0.987 45 D CA 1.540 55.582 54.000 0.070 0.000 0.829 45 D CB -0.542 40.362 40.800 0.173 0.000 0.961 45 D HN 0.214 nan 8.370 nan 0.000 0.460 46 R N 0.695 121.205 120.500 0.017 0.000 2.073 46 R HA -0.124 4.217 4.340 0.003 0.000 0.234 46 R C 1.952 178.215 176.300 -0.061 0.000 1.134 46 R CA 1.152 57.243 56.100 -0.015 0.000 0.952 46 R CB 0.125 30.433 30.300 0.014 0.000 0.850 46 R HN 0.120 nan 8.270 nan 0.000 0.433 47 E N 0.485 120.653 120.200 -0.053 0.000 2.077 47 E HA -0.194 4.157 4.350 0.003 0.000 0.193 47 E C 2.094 178.667 176.600 -0.045 0.000 0.989 47 E CA 0.932 57.321 56.400 -0.019 0.000 0.800 47 E CB -0.093 29.627 29.700 0.034 0.000 0.746 47 E HN 0.371 nan 8.360 nan 0.000 0.452 48 I N 2.124 122.541 120.570 -0.254 0.000 2.163 48 I HA -0.258 3.914 4.170 0.003 0.000 0.243 48 I C 1.904 177.920 176.117 -0.169 0.000 1.085 48 I CA 1.133 62.250 61.300 -0.306 0.000 1.347 48 I CB -1.060 36.577 38.000 -0.605 0.000 1.044 48 I HN 0.082 nan 8.210 nan 0.000 0.408 49 N N 1.388 119.996 118.700 -0.153 0.000 2.120 49 N HA -0.161 4.580 4.740 0.003 0.000 0.188 49 N C 1.539 176.970 175.510 -0.132 0.000 1.024 49 N CA 1.178 54.157 53.050 -0.119 0.000 0.852 49 N CB -0.569 37.869 38.487 -0.082 0.000 1.003 49 N HN 0.365 nan 8.380 nan 0.000 0.424 50 N N 0.262 118.870 118.700 -0.153 0.000 2.084 50 N HA -0.103 4.638 4.740 0.003 0.000 0.190 50 N C 1.701 177.036 175.510 -0.292 0.000 1.030 50 N CA 0.921 53.831 53.050 -0.234 0.000 0.849 50 N CB -0.617 37.681 38.487 -0.315 0.000 1.012 50 N HN 0.407 nan 8.380 nan 0.000 0.423 51 Y N 0.888 121.110 120.300 -0.130 0.000 2.314 51 Y HA -0.065 4.486 4.550 0.002 0.000 0.293 51 Y C 2.478 178.272 175.900 -0.177 0.000 1.129 51 Y CA 1.048 59.070 58.100 -0.129 0.000 1.201 51 Y CB -0.291 38.097 38.460 -0.120 0.000 0.999 51 Y HN 0.042 nan 8.280 nan 0.000 0.541 52 T N -1.069 113.420 114.554 -0.109 0.000 2.737 52 T HA -0.178 4.174 4.350 0.003 0.000 0.265 52 T C 2.140 176.559 174.700 -0.469 0.000 1.038 52 T CA 1.692 63.601 62.100 -0.318 0.000 1.144 52 T CB -0.402 68.275 68.868 -0.319 0.000 0.866 52 T HN 0.248 nan 8.240 nan 0.000 0.434 53 S N 1.354 116.889 115.700 -0.276 0.000 2.383 53 S HA -0.068 4.404 4.470 0.003 0.000 0.229 53 S C 1.935 176.481 174.600 -0.089 0.000 1.030 53 S CA 0.787 58.893 58.200 -0.157 0.000 1.002 53 S CB -0.501 62.644 63.200 -0.093 0.000 0.829 53 S HN 0.275 nan 8.310 nan 0.000 0.467 54 L N 1.977 123.138 121.223 -0.103 0.000 1.994 54 L HA -0.011 4.331 4.340 0.003 0.000 0.208 54 L C 1.952 178.821 176.870 -0.002 0.000 1.071 54 L CA 1.647 56.455 54.840 -0.053 0.000 0.745 54 L CB -0.637 41.381 42.059 -0.068 0.000 0.892 54 L HN 0.277 nan 8.230 nan 0.000 0.431 55 I N -0.926 119.638 120.570 -0.009 0.000 2.208 55 I HA -0.384 3.788 4.170 0.003 0.000 0.245 55 I C 2.415 178.591 176.117 0.097 0.000 1.097 55 I CA 1.747 63.063 61.300 0.028 0.000 1.363 55 I CB -0.590 37.410 38.000 -0.000 0.000 1.051 55 I HN 0.438 nan 8.210 nan 0.000 0.413 56 H N 0.007 119.065 119.070 -0.019 0.000 2.352 56 H HA -0.165 4.392 4.556 0.002 0.000 0.299 56 H C 2.566 177.881 175.328 -0.021 0.000 1.097 56 H CA 1.482 57.513 56.048 -0.029 0.000 1.311 56 H CB 0.038 29.780 29.762 -0.033 0.000 1.377 56 H HN 0.419 nan 8.280 nan 0.000 0.504 57 S N 0.660 116.427 115.700 0.111 0.000 2.406 57 S HA -0.084 4.387 4.470 0.003 0.000 0.228 57 S C 2.104 176.726 174.600 0.036 0.000 1.020 57 S CA 0.567 58.798 58.200 0.053 0.000 0.965 57 S CB -0.459 62.758 63.200 0.028 0.000 0.798 57 S HN 0.283 nan 8.310 nan 0.000 0.488 58 L N 0.613 121.859 121.223 0.039 0.000 2.093 58 L HA 0.069 4.410 4.340 0.003 0.000 0.208 58 L C 2.569 179.456 176.870 0.028 0.000 1.085 58 L CA 1.055 55.913 54.840 0.029 0.000 0.755 58 L CB -0.475 41.603 42.059 0.031 0.000 0.904 58 L HN 0.315 nan 8.230 nan 0.000 0.435 59 I N -0.295 120.297 120.570 0.036 0.000 2.163 59 I HA -0.266 3.906 4.170 0.003 0.000 0.240 59 I C 2.374 178.497 176.117 0.010 0.000 1.081 59 I CA 1.378 62.692 61.300 0.023 0.000 1.353 59 I CB -0.299 37.715 38.000 0.024 0.000 1.054 59 I HN 0.263 nan 8.210 nan 0.000 0.407 60 E N 0.455 120.659 120.200 0.007 0.000 2.160 60 E HA -0.292 4.060 4.350 0.003 0.000 0.195 60 E C 2.002 178.604 176.600 0.002 0.000 0.991 60 E CA 1.277 57.675 56.400 -0.003 0.000 0.810 60 E CB -0.128 29.569 29.700 -0.006 0.000 0.742 60 E HN 0.503 nan 8.360 nan 0.000 0.466 61 E N 0.654 120.859 120.200 0.008 0.000 2.028 61 E HA -0.151 4.200 4.350 0.003 0.000 0.191 61 E C 2.014 178.618 176.600 0.006 0.000 0.988 61 E CA 1.256 57.660 56.400 0.007 0.000 0.799 61 E CB 0.096 29.802 29.700 0.009 0.000 0.755 61 E HN 0.019 nan 8.360 nan 0.000 0.447 62 S N 0.797 116.502 115.700 0.009 0.000 2.383 62 S HA -0.212 4.260 4.470 0.003 0.000 0.229 62 S C 1.911 176.514 174.600 0.006 0.000 1.030 62 S CA 1.396 59.601 58.200 0.008 0.000 1.002 62 S CB -0.258 62.949 63.200 0.011 0.000 0.829 62 S HN 0.347 nan 8.310 nan 0.000 0.467 63 Q N 0.946 120.749 119.800 0.004 0.000 2.124 63 Q HA -0.082 4.259 4.340 0.003 0.000 0.202 63 Q C 2.007 178.007 176.000 0.001 0.000 0.977 63 Q CA 0.955 56.760 55.803 0.002 0.000 0.850 63 Q CB -0.250 28.486 28.738 -0.002 0.000 0.901 63 Q HN 0.470 nan 8.270 nan 0.000 0.429 64 N N 0.547 119.248 118.700 0.001 0.000 2.446 64 N HA -0.054 4.688 4.740 0.003 0.000 0.179 64 N C 1.257 176.768 175.510 0.001 0.000 1.054 64 N CA 0.411 53.461 53.050 0.000 0.000 0.905 64 N CB 0.264 38.751 38.487 0.000 0.000 0.973 64 N HN 0.263 nan 8.380 nan 0.000 0.448 65 L N 0.432 121.657 121.223 0.003 0.000 2.567 65 L HA 0.121 4.462 4.340 0.003 0.000 0.225 65 L C 1.100 177.971 176.870 0.003 0.000 1.119 65 L CA 0.025 54.867 54.840 0.003 0.000 0.871 65 L CB 0.029 42.090 42.059 0.004 0.000 1.036 65 L HN 0.089 nan 8.230 nan 0.000 0.459 66 Q N 0.000 119.802 119.800 0.003 0.000 0.000 66 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 66 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 66 Q CB 0.000 28.740 28.738 0.003 0.000 0.000 66 Q HN 0.000 nan 8.270 nan 0.000 0.000