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 2ot5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNDL LRAIEAQQHL LQLTVWGIKQ LQARSGGRGG WMEWDREINN DATA SEQUENCE YTSLIHSLIE ESQNQQE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 G N 0.787 109.588 108.800 0.001 0.000 2.430 2 G HA2 0.091 4.052 3.960 0.001 0.000 0.216 2 G HA3 0.091 4.052 3.960 0.001 0.000 0.216 2 G C 1.295 176.195 174.900 0.001 0.000 1.146 2 G CA 0.657 45.757 45.100 0.001 0.000 0.793 2 G HN 1.089 nan 8.290 nan 0.000 0.537 3 I N -1.051 119.519 120.570 0.001 0.000 2.830 3 I HA 0.053 4.223 4.170 0.001 0.000 0.263 3 I C 1.974 178.091 176.117 0.002 0.000 1.230 3 I CA 0.404 61.705 61.300 0.001 0.000 1.480 3 I CB -0.139 37.862 38.000 0.001 0.000 1.095 3 I HN -0.027 nan 8.210 nan 0.000 0.455 4 V N 0.945 120.860 119.914 0.001 0.000 2.500 4 V HA -0.141 3.980 4.120 0.001 0.000 0.243 4 V C 2.570 178.665 176.094 0.002 0.000 1.039 4 V CA 1.585 63.886 62.300 0.002 0.000 1.053 4 V CB -0.631 31.193 31.823 0.001 0.000 0.695 4 V HN 0.374 nan 8.190 nan 0.000 0.463 5 Q N 0.432 120.233 119.800 0.002 0.000 2.170 5 Q HA -0.235 4.106 4.340 0.001 0.000 0.203 5 Q C 2.145 178.147 176.000 0.002 0.000 0.976 5 Q CA 1.893 57.697 55.803 0.002 0.000 0.858 5 Q CB -0.327 28.411 28.738 0.001 0.000 0.907 5 Q HN 0.632 nan 8.270 nan 0.000 0.433 6 Q N -0.116 119.686 119.800 0.002 0.000 2.046 6 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 6 Q C 1.930 177.932 176.000 0.003 0.000 0.975 6 Q CA 1.877 57.681 55.803 0.002 0.000 0.836 6 Q CB -0.053 28.686 28.738 0.002 0.000 0.896 6 Q HN 0.533 nan 8.270 nan 0.000 0.428 7 Q N -0.429 119.373 119.800 0.003 0.000 2.170 7 Q HA -0.117 4.223 4.340 0.001 0.000 0.203 7 Q C 1.799 177.801 176.000 0.004 0.000 0.976 7 Q CA 1.386 57.191 55.803 0.003 0.000 0.858 7 Q CB -0.102 28.637 28.738 0.003 0.000 0.907 7 Q HN 0.548 nan 8.270 nan 0.000 0.433 8 N N 0.336 119.038 118.700 0.004 0.000 2.142 8 N HA -0.148 4.593 4.740 0.001 0.000 0.186 8 N C 1.197 176.711 175.510 0.006 0.000 1.023 8 N CA 0.962 54.015 53.050 0.005 0.000 0.852 8 N CB 0.062 38.551 38.487 0.004 0.000 0.998 8 N HN 0.206 nan 8.380 nan 0.000 0.424 9 D N 1.285 121.689 120.400 0.006 0.000 2.117 9 D HA -0.114 4.527 4.640 0.001 0.000 0.197 9 D C 2.111 178.416 176.300 0.008 0.000 0.987 9 D CA 0.776 54.780 54.000 0.006 0.000 0.829 9 D CB -0.241 40.562 40.800 0.005 0.000 0.961 9 D HN 0.272 nan 8.370 nan 0.000 0.460 10 L N 0.323 121.550 121.223 0.007 0.000 2.046 10 L HA -0.171 4.169 4.340 0.001 0.000 0.208 10 L C 2.506 179.381 176.870 0.009 0.000 1.077 10 L CA 0.474 55.318 54.840 0.007 0.000 0.747 10 L CB -0.387 41.675 42.059 0.005 0.000 0.896 10 L HN 0.073 nan 8.230 nan 0.000 0.432 11 L N 0.069 121.297 121.223 0.009 0.000 2.046 11 L HA -0.175 4.166 4.340 0.001 0.000 0.208 11 L C 2.706 179.585 176.870 0.015 0.000 1.077 11 L CA 1.673 56.519 54.840 0.010 0.000 0.747 11 L CB -0.514 41.551 42.059 0.009 0.000 0.896 11 L HN 0.074 nan 8.230 nan 0.000 0.432 12 R N -0.548 119.962 120.500 0.016 0.000 2.096 12 R HA -0.103 4.237 4.340 0.001 0.000 0.235 12 R C 2.250 178.568 176.300 0.029 0.000 1.127 12 R CA 1.214 57.329 56.100 0.024 0.000 0.968 12 R CB -0.629 29.683 30.300 0.019 0.000 0.861 12 R HN 0.540 nan 8.270 nan 0.000 0.440 13 A N 1.249 124.082 122.820 0.021 0.000 1.902 13 A HA -0.137 4.184 4.320 0.001 0.000 0.217 13 A C 2.140 179.737 177.584 0.023 0.000 1.181 13 A CA 1.186 53.236 52.037 0.021 0.000 0.623 13 A CB -0.443 18.565 19.000 0.014 0.000 0.818 13 A HN 0.175 nan 8.150 nan 0.000 0.443 14 I N -0.343 120.238 120.570 0.017 0.000 2.226 14 I HA -0.269 3.902 4.170 0.001 0.000 0.245 14 I C 2.476 178.601 176.117 0.013 0.000 1.100 14 I CA 1.636 62.943 61.300 0.011 0.000 1.374 14 I CB -0.456 37.549 38.000 0.007 0.000 1.057 14 I HN 0.446 nan 8.210 nan 0.000 0.413 15 E N 0.964 121.177 120.200 0.022 0.000 2.077 15 E HA -0.204 4.147 4.350 0.001 0.000 0.193 15 E C 2.340 178.985 176.600 0.074 0.000 0.989 15 E CA 1.311 57.723 56.400 0.020 0.000 0.800 15 E CB -0.208 29.517 29.700 0.041 0.000 0.746 15 E HN 0.521 nan 8.360 nan 0.000 0.452 16 A N 1.255 124.142 122.820 0.111 0.000 1.930 16 A HA -0.217 4.104 4.320 0.001 0.000 0.217 16 A C 2.052 179.704 177.584 0.114 0.000 1.175 16 A CA 1.192 53.322 52.037 0.155 0.000 0.627 16 A CB -0.339 18.711 19.000 0.084 0.000 0.815 16 A HN 0.158 nan 8.150 nan 0.000 0.443 17 Q N -1.256 118.578 119.800 0.058 0.000 2.167 17 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 17 Q C 2.235 178.250 176.000 0.026 0.000 0.970 17 Q CA 1.487 57.312 55.803 0.037 0.000 0.855 17 Q CB -0.127 28.621 28.738 0.017 0.000 0.911 17 Q HN 0.710 nan 8.270 nan 0.000 0.438 18 Q N 0.063 119.861 119.800 -0.004 0.000 2.119 18 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 18 Q C 1.695 177.666 176.000 -0.048 0.000 0.972 18 Q CA 1.556 57.329 55.803 -0.050 0.000 0.847 18 Q CB -0.095 28.588 28.738 -0.091 0.000 0.903 18 Q HN 0.467 nan 8.270 nan 0.000 0.433 19 H N -0.694 118.392 119.070 0.026 0.000 2.353 19 H HA -0.111 4.446 4.556 0.001 0.000 0.300 19 H C 1.861 177.197 175.328 0.013 0.000 1.090 19 H CA 1.548 57.606 56.048 0.017 0.000 1.327 19 H CB -0.182 29.582 29.762 0.003 0.000 1.383 19 H HN 0.236 nan 8.280 nan 0.000 0.508 20 L N 0.556 121.861 121.223 0.137 0.000 2.046 20 L HA -0.135 4.206 4.340 0.001 0.000 0.208 20 L C 2.361 179.271 176.870 0.066 0.000 1.077 20 L CA 1.018 55.907 54.840 0.082 0.000 0.747 20 L CB -0.801 41.293 42.059 0.059 0.000 0.896 20 L HN 0.095 nan 8.230 nan 0.000 0.432 21 L N -0.811 120.439 121.223 0.045 0.000 2.046 21 L HA -0.211 4.129 4.340 0.001 0.000 0.208 21 L C 2.554 179.450 176.870 0.042 0.000 1.077 21 L CA 1.700 56.556 54.840 0.026 0.000 0.747 21 L CB -0.852 41.201 42.059 -0.009 0.000 0.896 21 L HN 0.375 nan 8.230 nan 0.000 0.432 22 Q N -0.826 119.003 119.800 0.049 0.000 2.124 22 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 22 Q C 2.362 178.442 176.000 0.133 0.000 0.977 22 Q CA 1.393 57.240 55.803 0.074 0.000 0.850 22 Q CB -0.288 28.491 28.738 0.068 0.000 0.901 22 Q HN 0.508 nan 8.270 nan 0.000 0.429 23 L N 0.552 121.846 121.223 0.119 0.000 2.046 23 L HA -0.179 4.162 4.340 0.001 0.000 0.208 23 L C 2.668 179.661 176.870 0.204 0.000 1.077 23 L CA 1.768 56.695 54.840 0.145 0.000 0.747 23 L CB -0.848 41.262 42.059 0.086 0.000 0.896 23 L HN 0.336 nan 8.230 nan 0.000 0.432 24 T N -3.480 111.159 114.554 0.143 0.000 2.821 24 T HA -0.114 4.237 4.350 0.001 0.000 0.267 24 T C 1.823 176.621 174.700 0.162 0.000 1.046 24 T CA 1.086 63.265 62.100 0.133 0.000 1.139 24 T CB -0.699 68.221 68.868 0.087 0.000 0.871 24 T HN 0.066 nan 8.240 nan 0.000 0.454 25 V N -0.034 119.978 119.914 0.163 0.000 2.295 25 V HA -0.111 4.010 4.120 0.001 0.000 0.246 25 V C 2.237 178.472 176.094 0.235 0.000 1.049 25 V CA 1.875 64.285 62.300 0.184 0.000 1.024 25 V CB -0.941 30.928 31.823 0.077 0.000 0.648 25 V HN 0.698 nan 8.190 nan 0.000 0.447 26 W N 1.214 122.554 121.300 0.067 0.000 2.358 26 W HA -0.100 4.560 4.660 0.001 0.000 0.303 26 W C 2.345 178.897 176.519 0.054 0.000 1.208 26 W CA 1.955 59.337 57.345 0.063 0.000 1.274 26 W CB -0.728 28.762 29.460 0.048 0.000 1.138 26 W HN 0.253 nan 8.180 nan 0.000 0.515 27 G N 0.566 109.513 108.800 0.245 0.000 2.440 27 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 27 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 27 G C 1.500 176.352 174.900 -0.081 0.000 1.154 27 G CA 1.465 46.605 45.100 0.066 0.000 0.767 27 G HN 0.342 nan 8.290 nan 0.000 0.552 28 I N 0.269 120.827 120.570 -0.021 0.000 2.226 28 I HA -0.143 4.027 4.170 0.001 0.000 0.245 28 I C 2.814 178.819 176.117 -0.187 0.000 1.100 28 I CA 1.143 62.384 61.300 -0.099 0.000 1.374 28 I CB -0.148 37.840 38.000 -0.021 0.000 1.057 28 I HN 0.116 nan 8.210 nan 0.000 0.413 29 K N 0.324 120.649 120.400 -0.124 0.000 2.057 29 K HA -0.199 4.121 4.320 0.001 0.000 0.207 29 K C 2.200 178.651 176.600 -0.248 0.000 1.049 29 K CA 1.146 57.343 56.287 -0.151 0.000 0.931 29 K CB -0.120 32.331 32.500 -0.081 0.000 0.714 29 K HN 0.297 nan 8.250 nan 0.000 0.440 30 Q N 0.737 120.296 119.800 -0.402 0.000 2.124 30 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 30 Q C 2.229 178.094 176.000 -0.226 0.000 0.977 30 Q CA 1.209 56.774 55.803 -0.397 0.000 0.850 30 Q CB -0.324 28.055 28.738 -0.599 0.000 0.901 30 Q HN 0.373 nan 8.270 nan 0.000 0.429 31 L N 0.478 121.581 121.223 -0.200 0.000 2.093 31 L HA -0.198 4.143 4.340 0.001 0.000 0.208 31 L C 2.507 179.304 176.870 -0.121 0.000 1.085 31 L CA 1.094 55.849 54.840 -0.142 0.000 0.755 31 L CB -0.338 41.637 42.059 -0.139 0.000 0.904 31 L HN 0.259 nan 8.230 nan 0.000 0.435 32 Q N -0.235 119.471 119.800 -0.155 0.000 2.119 32 Q HA -0.148 4.193 4.340 0.001 0.000 0.201 32 Q C 2.414 178.427 176.000 0.022 0.000 0.972 32 Q CA 1.446 57.203 55.803 -0.075 0.000 0.847 32 Q CB -0.262 28.364 28.738 -0.187 0.000 0.903 32 Q HN 0.539 nan 8.270 nan 0.000 0.433 33 A N 1.292 124.098 122.820 -0.024 0.000 2.070 33 A HA -0.191 4.130 4.320 0.001 0.000 0.220 33 A C 1.988 179.563 177.584 -0.014 0.000 1.159 33 A CA 1.202 53.233 52.037 -0.009 0.000 0.656 33 A CB -0.474 18.497 19.000 -0.047 0.000 0.800 33 A HN 0.231 nan 8.150 nan 0.000 0.453 34 R N 0.541 121.022 120.500 -0.031 0.000 2.159 34 R HA -0.130 4.211 4.340 0.001 0.000 0.237 34 R C 1.740 178.035 176.300 -0.008 0.000 1.131 34 R CA 1.820 57.904 56.100 -0.025 0.000 0.982 34 R CB -0.169 30.109 30.300 -0.037 0.000 0.868 34 R HN 0.622 nan 8.270 nan 0.000 0.453 35 S N -1.761 113.944 115.700 0.007 0.000 2.540 35 S HA 0.372 4.842 4.470 0.001 0.000 0.218 35 S C 0.605 175.212 174.600 0.013 0.000 0.977 35 S CA -0.066 58.142 58.200 0.013 0.000 0.918 35 S CB 1.108 64.324 63.200 0.027 0.000 0.806 35 S HN 0.600 nan 8.310 nan 0.000 0.496 36 G N 0.180 108.989 108.800 0.015 0.000 2.270 36 G HA2 0.332 4.292 3.960 0.001 0.000 0.268 36 G HA3 0.332 4.292 3.960 0.001 0.000 0.268 36 G C -0.119 174.792 174.900 0.019 0.000 1.312 36 G CA -0.573 44.533 45.100 0.009 0.000 1.050 36 G HN 0.826 nan 8.290 nan 0.000 0.474 37 G N -0.519 108.285 108.800 0.005 0.000 2.432 37 G HA2 0.456 4.417 3.960 0.001 0.000 0.239 37 G HA3 0.456 4.417 3.960 0.001 0.000 0.239 37 G C 0.644 175.556 174.900 0.019 0.000 1.291 37 G CA -0.156 44.950 45.100 0.011 0.000 0.863 37 G HN 0.672 nan 8.290 nan 0.000 0.560 38 R N 2.173 122.715 120.500 0.069 0.000 2.555 38 R HA 0.094 4.435 4.340 0.001 0.000 0.272 38 R C 2.158 178.475 176.300 0.028 0.000 1.089 38 R CA 0.266 56.458 56.100 0.153 0.000 1.126 38 R CB 0.318 30.790 30.300 0.286 0.000 1.250 38 R HN 0.633 nan 8.270 nan 0.000 0.551 39 G N 0.711 109.471 108.800 -0.066 0.000 2.442 39 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 39 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 39 G C 1.374 176.163 174.900 -0.185 0.000 1.141 39 G CA 0.814 45.862 45.100 -0.086 0.000 0.763 39 G HN 0.470 nan 8.290 nan 0.000 0.554 40 G N -0.640 107.900 108.800 -0.433 0.000 2.625 40 G HA2 -0.051 3.909 3.960 0.001 0.000 0.214 40 G HA3 -0.051 3.909 3.960 0.001 0.000 0.214 40 G C 1.050 175.530 174.900 -0.698 0.000 1.132 40 G CA 0.072 44.774 45.100 -0.663 0.000 0.782 40 G HN 0.580 nan 8.290 nan 0.000 0.538 41 W N -0.482 120.836 121.300 0.031 0.000 3.123 41 W HA 0.402 5.062 4.660 0.002 0.000 0.383 41 W C 1.978 178.608 176.519 0.185 0.000 1.102 41 W CA -1.012 56.395 57.345 0.103 0.000 1.865 41 W CB 0.232 29.732 29.460 0.066 0.000 1.111 41 W HN -0.025 nan 8.180 nan 0.000 0.621 42 M N 1.365 121.108 119.600 0.239 0.000 2.108 42 M HA -0.222 4.259 4.480 0.001 0.000 0.261 42 M C 1.997 178.413 176.300 0.193 0.000 1.066 42 M CA 2.173 57.581 55.300 0.181 0.000 1.107 42 M CB -0.364 32.287 32.600 0.085 0.000 1.356 42 M HN 0.105 nan 8.290 nan 0.000 0.406 43 E N -0.564 119.758 120.200 0.204 0.000 2.072 43 E HA -0.219 4.131 4.350 0.001 0.000 0.190 43 E C 1.770 178.524 176.600 0.257 0.000 0.982 43 E CA 1.804 58.315 56.400 0.185 0.000 0.803 43 E CB -0.928 28.868 29.700 0.160 0.000 0.755 43 E HN 0.592 nan 8.360 nan 0.000 0.453 44 W N 1.540 122.945 121.300 0.175 0.000 2.335 44 W HA -0.165 4.497 4.660 0.002 0.000 0.311 44 W C 1.509 178.097 176.519 0.116 0.000 1.213 44 W CA 2.166 59.608 57.345 0.163 0.000 1.274 44 W CB -0.382 29.215 29.460 0.229 0.000 1.148 44 W HN 0.100 nan 8.180 nan 0.000 0.498 45 D N -0.527 120.057 120.400 0.306 0.000 2.104 45 D HA -0.225 4.416 4.640 0.001 0.000 0.194 45 D C 2.171 178.462 176.300 -0.015 0.000 0.994 45 D CA 1.708 55.766 54.000 0.097 0.000 0.830 45 D CB -0.593 40.327 40.800 0.201 0.000 0.959 45 D HN 0.197 nan 8.370 nan 0.000 0.452 46 R N 0.782 121.303 120.500 0.034 0.000 2.083 46 R HA -0.144 4.197 4.340 0.001 0.000 0.237 46 R C 1.988 178.251 176.300 -0.061 0.000 1.137 46 R CA 1.418 57.514 56.100 -0.007 0.000 0.951 46 R CB 0.015 30.326 30.300 0.018 0.000 0.851 46 R HN 0.228 nan 8.270 nan 0.000 0.434 47 E N 0.188 120.355 120.200 -0.056 0.000 2.051 47 E HA -0.198 4.153 4.350 0.001 0.000 0.192 47 E C 2.073 178.631 176.600 -0.069 0.000 0.991 47 E CA 1.238 57.601 56.400 -0.062 0.000 0.799 47 E CB -0.050 29.662 29.700 0.020 0.000 0.748 47 E HN 0.325 nan 8.360 nan 0.000 0.449 48 I N 1.939 122.384 120.570 -0.208 0.000 2.163 48 I HA -0.261 3.909 4.170 0.001 0.000 0.243 48 I C 1.917 177.946 176.117 -0.146 0.000 1.085 48 I CA 1.234 62.382 61.300 -0.253 0.000 1.347 48 I CB -1.124 36.568 38.000 -0.513 0.000 1.044 48 I HN 0.144 nan 8.210 nan 0.000 0.408 49 N N 1.421 120.041 118.700 -0.133 0.000 2.120 49 N HA -0.171 4.570 4.740 0.001 0.000 0.188 49 N C 1.542 176.980 175.510 -0.121 0.000 1.024 49 N CA 1.230 54.218 53.050 -0.103 0.000 0.852 49 N CB -0.538 37.911 38.487 -0.063 0.000 1.003 49 N HN 0.390 nan 8.380 nan 0.000 0.424 50 N N 0.373 118.984 118.700 -0.149 0.000 2.106 50 N HA -0.109 4.632 4.740 0.001 0.000 0.188 50 N C 1.661 177.022 175.510 -0.248 0.000 1.029 50 N CA 0.864 53.785 53.050 -0.215 0.000 0.848 50 N CB -0.670 37.638 38.487 -0.299 0.000 1.007 50 N HN 0.329 nan 8.380 nan 0.000 0.423 51 Y N 1.320 121.542 120.300 -0.130 0.000 2.274 51 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 51 Y C 2.490 178.283 175.900 -0.177 0.000 1.145 51 Y CA 0.997 59.018 58.100 -0.133 0.000 1.203 51 Y CB -0.724 37.657 38.460 -0.132 0.000 0.984 51 Y HN 0.063 nan 8.280 nan 0.000 0.533 52 T N -1.243 113.251 114.554 -0.099 0.000 2.821 52 T HA -0.150 4.201 4.350 0.001 0.000 0.267 52 T C 2.171 176.598 174.700 -0.454 0.000 1.046 52 T CA 1.607 63.525 62.100 -0.304 0.000 1.139 52 T CB -0.301 68.378 68.868 -0.314 0.000 0.871 52 T HN 0.265 nan 8.240 nan 0.000 0.454 53 S N 1.265 116.815 115.700 -0.250 0.000 2.368 53 S HA 0.003 4.474 4.470 0.001 0.000 0.224 53 S C 1.915 176.473 174.600 -0.069 0.000 1.029 53 S CA 0.547 58.667 58.200 -0.134 0.000 0.988 53 S CB -0.420 62.736 63.200 -0.074 0.000 0.838 53 S HN 0.161 nan 8.310 nan 0.000 0.462 54 L N 1.720 122.898 121.223 -0.076 0.000 2.012 54 L HA -0.016 4.325 4.340 0.001 0.000 0.210 54 L C 1.993 178.864 176.870 0.001 0.000 1.073 54 L CA 1.546 56.370 54.840 -0.027 0.000 0.748 54 L CB -0.652 41.400 42.059 -0.013 0.000 0.891 54 L HN 0.304 nan 8.230 nan 0.000 0.431 55 I N -1.752 118.804 120.570 -0.023 0.000 2.226 55 I HA -0.345 3.826 4.170 0.001 0.000 0.245 55 I C 2.311 178.472 176.117 0.073 0.000 1.100 55 I CA 1.244 62.544 61.300 0.000 0.000 1.374 55 I CB -0.455 37.520 38.000 -0.042 0.000 1.057 55 I HN 0.381 nan 8.210 nan 0.000 0.413 56 H N 0.080 119.137 119.070 -0.022 0.000 2.387 56 H HA -0.149 4.407 4.556 0.000 0.000 0.299 56 H C 2.571 177.887 175.328 -0.020 0.000 1.090 56 H CA 1.406 57.437 56.048 -0.028 0.000 1.332 56 H CB 0.085 29.830 29.762 -0.030 0.000 1.386 56 H HN 0.403 nan 8.280 nan 0.000 0.516 57 S N 0.819 116.588 115.700 0.115 0.000 2.368 57 S HA -0.114 4.357 4.470 0.001 0.000 0.224 57 S C 2.143 176.766 174.600 0.039 0.000 1.029 57 S CA 0.684 58.918 58.200 0.056 0.000 0.988 57 S CB -0.601 62.619 63.200 0.033 0.000 0.838 57 S HN 0.282 nan 8.310 nan 0.000 0.462 58 L N 0.817 122.063 121.223 0.038 0.000 2.046 58 L HA -0.002 4.339 4.340 0.001 0.000 0.208 58 L C 2.609 179.495 176.870 0.026 0.000 1.077 58 L CA 1.252 56.108 54.840 0.027 0.000 0.747 58 L CB -0.567 41.507 42.059 0.025 0.000 0.896 58 L HN 0.314 nan 8.230 nan 0.000 0.432 59 I N -0.390 120.201 120.570 0.036 0.000 2.252 59 I HA -0.270 3.901 4.170 0.001 0.000 0.245 59 I C 2.598 178.722 176.117 0.011 0.000 1.102 59 I CA 1.125 62.439 61.300 0.024 0.000 1.385 59 I CB -0.203 37.815 38.000 0.030 0.000 1.064 59 I HN 0.265 nan 8.210 nan 0.000 0.414 60 E N 1.518 121.725 120.200 0.012 0.000 2.051 60 E HA -0.299 4.052 4.350 0.001 0.000 0.192 60 E C 2.015 178.618 176.600 0.003 0.000 0.991 60 E CA 1.860 58.261 56.400 0.001 0.000 0.799 60 E CB -0.181 29.520 29.700 0.001 0.000 0.748 60 E HN 0.469 nan 8.360 nan 0.000 0.449 61 E N -0.348 119.857 120.200 0.008 0.000 2.058 61 E HA -0.197 4.154 4.350 0.001 0.000 0.194 61 E C 2.040 178.643 176.600 0.005 0.000 0.997 61 E CA 1.602 58.006 56.400 0.007 0.000 0.801 61 E CB -0.237 29.468 29.700 0.009 0.000 0.746 61 E HN 0.219 nan 8.360 nan 0.000 0.450 62 S N 0.590 116.294 115.700 0.007 0.000 2.370 62 S HA -0.216 4.254 4.470 0.001 0.000 0.226 62 S C 1.944 176.547 174.600 0.004 0.000 1.033 62 S CA 1.586 59.789 58.200 0.006 0.000 1.011 62 S CB -0.234 62.971 63.200 0.007 0.000 0.852 62 S HN 0.377 nan 8.310 nan 0.000 0.457 63 Q N 0.697 120.499 119.800 0.002 0.000 2.083 63 Q HA 0.084 4.424 4.340 0.001 0.000 0.198 63 Q C 0.355 176.355 176.000 -0.001 0.000 0.969 63 Q CA 0.621 56.424 55.803 0.000 0.000 0.838 63 Q CB -0.091 28.645 28.738 -0.002 0.000 0.900 63 Q HN 0.382 nan 8.270 nan 0.000 0.436 64 N N 1.600 120.299 118.700 -0.001 0.000 2.920 64 N HA 0.005 4.746 4.740 0.001 0.000 0.310 64 N C 0.794 176.304 175.510 0.000 0.000 1.384 64 N CA 0.061 53.111 53.050 -0.001 0.000 1.083 64 N CB 0.617 39.102 38.487 -0.002 0.000 1.389 64 N HN 0.415 nan 8.380 nan 0.000 0.521 65 Q N -0.515 119.285 119.800 0.001 0.000 1.969 65 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 65 Q C 1.393 177.393 176.000 0.001 0.000 0.978 65 Q CA 0.739 56.543 55.803 0.001 0.000 0.830 65 Q CB 0.017 28.756 28.738 0.002 0.000 0.896 65 Q HN 0.219 nan 8.270 nan 0.000 0.431 66 Q N 0.416 120.216 119.800 0.000 0.000 2.178 66 Q HA 0.044 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