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 2i5u_1_A DATA FIRST_RESID -1 DATA SEQUENCE SNAIRSIWEN NGFGLXSSKT XTDFDYWISD FEKIGASQKE AEQLIVKAIE DATA SEQUENCE IAIDANARNY NYINAILKDW EQRGFKS 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 0.000 -1 S C 0.000 174.600 174.600 -0.000 0.000 0.000 -1 S CA 0.000 58.207 58.200 0.012 0.000 0.000 -1 S CB 0.000 63.214 63.200 0.023 0.000 0.000 0 N N 1.937 120.638 118.700 0.002 0.000 2.106 0 N HA -0.000 4.729 4.740 -0.017 0.000 0.188 0 N C 1.932 177.443 175.510 0.002 0.000 1.029 0 N CA 1.565 54.618 53.050 0.005 0.000 0.848 0 N CB -0.286 38.205 38.487 0.007 0.000 1.007 0 N HN 0.622 nan 8.380 nan 0.000 0.423 1 A N 1.466 124.282 122.820 -0.007 0.000 1.877 1 A HA -0.106 4.204 4.320 -0.017 0.000 0.216 1 A C 2.245 179.814 177.584 -0.025 0.000 1.186 1 A CA 1.001 53.031 52.037 -0.013 0.000 0.620 1 A CB -0.661 18.326 19.000 -0.020 0.000 0.822 1 A HN 0.290 nan 8.150 nan 0.000 0.443 2 I N -1.129 119.408 120.570 -0.055 0.000 2.179 2 I HA -0.245 3.915 4.170 -0.017 0.000 0.242 2 I C 2.719 178.812 176.117 -0.041 0.000 1.088 2 I CA 1.676 62.911 61.300 -0.108 0.000 1.357 2 I CB -0.296 37.578 38.000 -0.210 0.000 1.051 2 I HN 0.354 nan 8.210 nan 0.000 0.409 3 R N 0.619 121.110 120.500 -0.015 0.000 2.096 3 R HA -0.151 4.179 4.340 -0.017 0.000 0.235 3 R C 2.381 178.738 176.300 0.095 0.000 1.127 3 R CA 1.850 57.964 56.100 0.024 0.000 0.968 3 R CB -0.054 30.251 30.300 0.008 0.000 0.861 3 R HN 0.261 nan 8.270 nan 0.000 0.440 4 S N 0.895 116.632 115.700 0.062 0.000 2.355 4 S HA -0.133 4.326 4.470 -0.017 0.000 0.222 4 S C 1.850 176.502 174.600 0.086 0.000 1.031 4 S CA 1.247 59.490 58.200 0.071 0.000 0.993 4 S CB -0.238 62.987 63.200 0.042 0.000 0.859 4 S HN 0.390 nan 8.310 nan 0.000 0.453 5 I N 0.947 121.554 120.570 0.062 0.000 2.286 5 I HA -0.167 3.993 4.170 -0.017 0.000 0.248 5 I C 2.277 178.437 176.117 0.071 0.000 1.115 5 I CA 1.213 62.545 61.300 0.054 0.000 1.392 5 I CB -0.101 37.909 38.000 0.016 0.000 1.065 5 I HN 0.500 nan 8.210 nan 0.000 0.418 6 W N 2.052 123.246 121.300 -0.176 0.000 2.353 6 W HA -0.231 4.418 4.660 -0.018 0.000 0.319 6 W C 2.136 178.666 176.519 0.018 0.000 1.207 6 W CA 1.836 58.997 57.345 -0.307 0.000 1.291 6 W CB -0.433 28.863 29.460 -0.272 0.000 1.159 6 W HN 0.191 nan 8.180 nan 0.000 0.478 7 E N -0.323 120.097 120.200 0.366 0.000 2.274 7 E HA -0.145 4.195 4.350 -0.017 0.000 0.194 7 E C 1.405 178.109 176.600 0.172 0.000 0.996 7 E CA 0.635 57.212 56.400 0.296 0.000 0.840 7 E CB -0.280 29.572 29.700 0.253 0.000 0.772 7 E HN 0.299 nan 8.360 nan 0.000 0.491 8 N N 0.686 119.470 118.700 0.139 0.000 2.322 8 N HA 0.037 4.767 4.740 -0.017 0.000 0.194 8 N C -0.054 175.512 175.510 0.093 0.000 1.126 8 N CA 0.271 53.380 53.050 0.097 0.000 0.845 8 N CB 0.400 38.932 38.487 0.075 0.000 0.976 8 N HN 0.121 nan 8.380 nan 0.000 0.475 9 N N -0.764 118.019 118.700 0.137 0.000 2.365 9 N HA 0.187 4.917 4.740 -0.017 0.000 0.257 9 N C 0.491 176.037 175.510 0.060 0.000 1.287 9 N CA 0.087 53.215 53.050 0.131 0.000 0.882 9 N CB 1.294 39.904 38.487 0.204 0.000 1.250 9 N HN 0.055 nan 8.380 nan 0.000 0.507 10 G N 0.064 108.880 108.800 0.027 0.000 2.136 10 G HA2 -0.314 3.636 3.960 -0.017 0.000 0.242 10 G HA3 -0.314 3.636 3.960 -0.017 0.000 0.242 10 G C 0.432 175.206 174.900 -0.210 0.000 0.989 10 G CA -0.103 44.942 45.100 -0.090 0.000 0.682 10 G HN 0.403 nan 8.290 nan 0.000 0.522 11 F N 1.196 120.940 119.950 -0.342 0.000 2.780 11 F HA 0.383 4.899 4.527 -0.018 0.000 0.299 11 F C 2.067 177.738 175.800 -0.214 0.000 1.146 11 F CA 1.369 59.030 58.000 -0.566 0.000 1.428 11 F CB 0.256 38.280 39.000 -1.627 0.000 1.115 11 F HN 0.809 nan 8.300 nan 0.000 0.583 12 G N 0.837 109.705 108.800 0.115 0.000 2.693 12 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.226 12 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.226 12 G C -0.138 174.981 174.900 0.365 0.000 1.354 12 G CA -0.636 44.585 45.100 0.202 0.000 0.873 12 G HN 0.109 nan 8.290 nan 0.000 0.562 16 S N 1.046 116.694 115.700 -0.087 0.000 2.365 16 S HA -0.198 4.262 4.470 -0.017 0.000 0.225 16 S C 1.723 176.243 174.600 -0.134 0.000 1.039 16 S CA 2.116 60.262 58.200 -0.091 0.000 1.033 16 S CB -0.745 62.418 63.200 -0.062 0.000 0.887 16 S HN 0.746 nan 8.310 nan 0.000 0.447 17 K N 0.159 120.468 120.400 -0.152 0.000 2.063 17 K HA -0.074 4.235 4.320 -0.017 0.000 0.208 17 K C 0.759 177.159 176.600 -0.333 0.000 1.048 17 K CA 1.402 57.565 56.287 -0.205 0.000 0.928 17 K CB -0.520 31.869 32.500 -0.185 0.000 0.713 17 K HN 0.392 nan 8.250 nan 0.000 0.442 21 D N 1.251 121.542 120.400 -0.183 0.000 2.117 21 D HA 0.024 4.654 4.640 -0.017 0.000 0.197 21 D C 1.618 178.026 176.300 0.180 0.000 0.987 21 D CA 1.234 55.137 54.000 -0.161 0.000 0.829 21 D CB -0.214 40.219 40.800 -0.613 0.000 0.961 21 D HN 0.290 nan 8.370 nan 0.000 0.460 22 F N 1.470 121.543 119.950 0.206 0.000 2.206 22 F HA -0.063 4.454 4.527 -0.017 0.000 0.298 22 F C 2.155 178.115 175.800 0.266 0.000 1.090 22 F CA 0.519 58.706 58.000 0.311 0.000 1.323 22 F CB -0.562 38.524 39.000 0.144 0.000 1.028 22 F HN -0.139 nan 8.300 nan 0.000 0.492 23 D N -1.061 119.534 120.400 0.326 0.000 2.123 23 D HA -0.244 4.386 4.640 -0.017 0.000 0.196 23 D C 2.130 178.555 176.300 0.209 0.000 0.992 23 D CA 1.307 55.438 54.000 0.219 0.000 0.833 23 D CB -0.629 40.254 40.800 0.139 0.000 0.954 23 D HN 0.277 nan 8.370 nan 0.000 0.455 24 Y N -0.736 119.622 120.300 0.097 0.000 2.242 24 Y HA -0.146 4.394 4.550 -0.017 0.000 0.291 24 Y C 2.123 178.044 175.900 0.035 0.000 1.137 24 Y CA 1.191 59.291 58.100 -0.000 0.000 1.181 24 Y CB -0.313 38.075 38.460 -0.121 0.000 0.989 24 Y HN 0.023 nan 8.280 nan 0.000 0.527 25 W N -0.107 121.366 121.300 0.289 0.000 2.381 25 W HA -0.195 4.455 4.660 -0.016 0.000 0.301 25 W C 2.196 178.897 176.519 0.304 0.000 1.205 25 W CA 1.268 58.792 57.345 0.298 0.000 1.285 25 W CB -0.274 29.468 29.460 0.471 0.000 1.133 25 W HN -0.016 nan 8.180 nan 0.000 0.521 26 I N -0.534 120.339 120.570 0.505 0.000 2.163 26 I HA -0.360 3.800 4.170 -0.017 0.000 0.243 26 I C 2.391 178.640 176.117 0.221 0.000 1.085 26 I CA 1.394 62.906 61.300 0.354 0.000 1.347 26 I CB -0.792 37.341 38.000 0.221 0.000 1.044 26 I HN -0.184 nan 8.210 nan 0.000 0.408 27 S N 0.299 116.034 115.700 0.058 0.000 2.370 27 S HA -0.204 4.256 4.470 -0.017 0.000 0.226 27 S C 1.601 176.141 174.600 -0.100 0.000 1.033 27 S CA 1.490 59.635 58.200 -0.092 0.000 1.011 27 S CB -0.301 62.711 63.200 -0.314 0.000 0.852 27 S HN 0.431 nan 8.310 nan 0.000 0.457 28 D N 0.390 120.715 120.400 -0.126 0.000 2.144 28 D HA 0.011 4.641 4.640 -0.017 0.000 0.200 28 D C 1.513 177.769 176.300 -0.072 0.000 0.978 28 D CA 0.782 54.684 54.000 -0.164 0.000 0.833 28 D CB -0.276 40.350 40.800 -0.289 0.000 0.961 28 D HN 0.327 nan 8.370 nan 0.000 0.470 29 F N 1.400 121.460 119.950 0.185 0.000 2.234 29 F HA -0.024 4.492 4.527 -0.017 0.000 0.299 29 F C 2.338 178.199 175.800 0.100 0.000 1.087 29 F CA 0.802 58.909 58.000 0.179 0.000 1.340 29 F CB -0.263 38.867 39.000 0.215 0.000 1.031 29 F HN -0.043 nan 8.300 nan 0.000 0.500 30 E N 0.108 120.441 120.200 0.222 0.000 2.153 30 E HA -0.205 4.135 4.350 -0.017 0.000 0.194 30 E C 1.950 178.593 176.600 0.071 0.000 0.988 30 E CA 1.016 57.488 56.400 0.121 0.000 0.811 30 E CB -0.166 29.578 29.700 0.073 0.000 0.746 30 E HN 0.373 nan 8.360 nan 0.000 0.466 31 K N 0.482 120.903 120.400 0.034 0.000 2.360 31 K HA -0.120 4.189 4.320 -0.017 0.000 0.201 31 K C 1.442 178.057 176.600 0.026 0.000 1.046 31 K CA 0.854 57.144 56.287 0.004 0.000 0.945 31 K CB -0.017 32.459 32.500 -0.040 0.000 0.750 31 K HN 0.242 nan 8.250 nan 0.000 0.464 32 I N -4.339 116.269 120.570 0.062 0.000 3.927 32 I HA 0.404 4.563 4.170 -0.017 0.000 0.332 32 I C 0.614 176.792 176.117 0.102 0.000 1.485 32 I CA -0.192 61.154 61.300 0.077 0.000 1.131 32 I CB 0.996 39.045 38.000 0.082 0.000 1.092 32 I HN 0.070 nan 8.210 nan 0.000 0.410 33 G N 0.481 109.340 108.800 0.098 0.000 2.163 33 G HA2 -0.020 3.930 3.960 -0.017 0.000 0.213 33 G HA3 -0.020 3.930 3.960 -0.017 0.000 0.213 33 G C 0.378 175.334 174.900 0.094 0.000 0.991 33 G CA -0.264 44.886 45.100 0.083 0.000 0.653 33 G HN 0.908 nan 8.290 nan 0.000 0.518 34 A N 0.542 123.444 122.820 0.137 0.000 2.371 34 A HA 0.764 5.074 4.320 -0.017 0.000 0.257 34 A C 1.089 178.725 177.584 0.086 0.000 1.089 34 A CA 0.874 52.982 52.037 0.119 0.000 0.794 34 A CB 0.427 19.537 19.000 0.183 0.000 1.029 34 A HN 1.953 nan 8.150 nan 0.000 0.488 35 S N 1.082 116.812 115.700 0.050 0.000 2.600 35 S HA 0.114 4.573 4.470 -0.017 0.000 0.265 35 S C 1.019 175.646 174.600 0.045 0.000 1.325 35 S CA 0.362 58.585 58.200 0.038 0.000 1.002 35 S CB 0.814 64.024 63.200 0.017 0.000 0.921 35 S HN 0.842 nan 8.310 nan 0.000 0.554 36 Q N 0.696 120.521 119.800 0.041 0.000 2.112 36 Q HA -0.235 4.095 4.340 -0.017 0.000 0.206 36 Q C 1.921 177.937 176.000 0.027 0.000 0.987 36 Q CA 1.934 57.764 55.803 0.044 0.000 0.858 36 Q CB -0.233 28.526 28.738 0.034 0.000 0.905 36 Q HN 0.786 nan 8.270 nan 0.000 0.420 37 K N 0.556 120.961 120.400 0.010 0.000 2.057 37 K HA -0.158 4.151 4.320 -0.017 0.000 0.207 37 K C 1.719 178.304 176.600 -0.025 0.000 1.049 37 K CA 1.858 58.141 56.287 -0.007 0.000 0.931 37 K CB 0.034 32.528 32.500 -0.010 0.000 0.714 37 K HN 0.291 nan 8.250 nan 0.000 0.440 38 E N -0.601 119.583 120.200 -0.027 0.000 2.072 38 E HA -0.155 4.185 4.350 -0.017 0.000 0.191 38 E C 1.916 178.458 176.600 -0.098 0.000 0.985 38 E CA 1.025 57.388 56.400 -0.061 0.000 0.801 38 E CB -0.143 29.528 29.700 -0.048 0.000 0.750 38 E HN 0.424 nan 8.360 nan 0.000 0.452 39 A N 1.321 124.111 122.820 -0.051 0.000 1.902 39 A HA -0.260 4.050 4.320 -0.017 0.000 0.217 39 A C 2.066 179.613 177.584 -0.063 0.000 1.181 39 A CA 1.606 53.603 52.037 -0.067 0.000 0.623 39 A CB -0.459 18.624 19.000 0.139 0.000 0.818 39 A HN 0.247 nan 8.150 nan 0.000 0.443 40 E N -0.919 119.267 120.200 -0.023 0.000 2.085 40 E HA -0.281 4.058 4.350 -0.017 0.000 0.194 40 E C 2.122 178.678 176.600 -0.073 0.000 0.994 40 E CA 1.477 57.855 56.400 -0.038 0.000 0.801 40 E CB -0.084 29.603 29.700 -0.022 0.000 0.743 40 E HN 0.527 nan 8.360 nan 0.000 0.453 41 Q N 0.304 120.058 119.800 -0.077 0.000 2.167 41 Q HA -0.052 4.277 4.340 -0.017 0.000 0.202 41 Q C 2.146 178.093 176.000 -0.088 0.000 0.970 41 Q CA 0.835 56.590 55.803 -0.081 0.000 0.855 41 Q CB -0.121 28.567 28.738 -0.084 0.000 0.911 41 Q HN 0.362 nan 8.270 nan 0.000 0.438 42 L N -0.698 120.445 121.223 -0.132 0.000 2.046 42 L HA -0.161 4.169 4.340 -0.017 0.000 0.208 42 L C 2.040 178.937 176.870 0.045 0.000 1.077 42 L CA 0.983 55.774 54.840 -0.082 0.000 0.747 42 L CB -0.376 41.491 42.059 -0.319 0.000 0.896 42 L HN 0.231 nan 8.230 nan 0.000 0.432 43 I N -1.110 119.412 120.570 -0.081 0.000 2.252 43 I HA -0.249 3.910 4.170 -0.017 0.000 0.245 43 I C 2.449 178.481 176.117 -0.142 0.000 1.102 43 I CA 0.904 62.109 61.300 -0.157 0.000 1.385 43 I CB -0.267 37.559 38.000 -0.291 0.000 1.064 43 I HN -0.011 nan 8.210 nan 0.000 0.414 44 V N 1.084 120.933 119.914 -0.107 0.000 2.287 44 V HA -0.331 3.779 4.120 -0.017 0.000 0.248 44 V C 2.549 178.645 176.094 0.003 0.000 1.053 44 V CA 2.140 64.400 62.300 -0.066 0.000 1.027 44 V CB -0.670 31.122 31.823 -0.051 0.000 0.646 44 V HN 0.372 nan 8.190 nan 0.000 0.447 45 K N 0.920 121.350 120.400 0.050 0.000 2.057 45 K HA -0.107 4.203 4.320 -0.017 0.000 0.207 45 K C 2.067 178.787 176.600 0.200 0.000 1.049 45 K CA 1.765 58.129 56.287 0.128 0.000 0.931 45 K CB -0.730 31.853 32.500 0.139 0.000 0.714 45 K HN 0.391 nan 8.250 nan 0.000 0.440 46 A N 0.594 123.526 122.820 0.185 0.000 1.933 46 A HA -0.109 4.201 4.320 -0.017 0.000 0.218 46 A C 2.236 179.868 177.584 0.079 0.000 1.175 46 A CA 1.714 53.763 52.037 0.019 0.000 0.628 46 A CB -0.665 18.202 19.000 -0.222 0.000 0.814 46 A HN 0.365 nan 8.150 nan 0.000 0.444 47 I N -0.512 120.098 120.570 0.067 0.000 2.226 47 I HA -0.255 3.905 4.170 -0.017 0.000 0.245 47 I C 2.482 178.696 176.117 0.162 0.000 1.100 47 I CA 1.507 62.875 61.300 0.113 0.000 1.374 47 I CB -0.434 37.554 38.000 -0.019 0.000 1.057 47 I HN 0.431 nan 8.210 nan 0.000 0.413 48 E N 0.917 121.185 120.200 0.113 0.000 2.085 48 E HA -0.226 4.113 4.350 -0.017 0.000 0.194 48 E C 2.293 178.965 176.600 0.120 0.000 0.994 48 E CA 1.355 57.819 56.400 0.108 0.000 0.801 48 E CB -0.119 29.630 29.700 0.080 0.000 0.743 48 E HN 0.496 nan 8.360 nan 0.000 0.453 49 I N 1.035 121.693 120.570 0.146 0.000 2.226 49 I HA -0.279 3.880 4.170 -0.017 0.000 0.245 49 I C 2.530 178.757 176.117 0.183 0.000 1.100 49 I CA 0.983 62.383 61.300 0.166 0.000 1.374 49 I CB -0.273 37.841 38.000 0.189 0.000 1.057 49 I HN 0.089 nan 8.210 nan 0.000 0.413 50 A N 0.902 123.855 122.820 0.221 0.000 1.898 50 A HA -0.151 4.159 4.320 -0.017 0.000 0.216 50 A C 2.280 179.848 177.584 -0.026 0.000 1.181 50 A CA 1.359 53.476 52.037 0.134 0.000 0.620 50 A CB -0.752 18.433 19.000 0.309 0.000 0.819 50 A HN 0.363 nan 8.150 nan 0.000 0.442 51 I N 0.010 120.622 120.570 0.069 0.000 2.127 51 I HA -0.268 3.892 4.170 -0.017 0.000 0.241 51 I C 1.896 177.983 176.117 -0.051 0.000 1.075 51 I CA 1.659 62.951 61.300 -0.013 0.000 1.334 51 I CB -0.459 37.582 38.000 0.069 0.000 1.040 51 I HN 0.231 nan 8.210 nan 0.000 0.405 52 D N 0.940 121.337 120.400 -0.004 0.000 2.144 52 D HA -0.125 4.505 4.640 -0.017 0.000 0.199 52 D C 2.107 178.383 176.300 -0.041 0.000 0.984 52 D CA 1.517 55.511 54.000 -0.010 0.000 0.834 52 D CB -0.141 40.674 40.800 0.025 0.000 0.955 52 D HN 0.366 nan 8.370 nan 0.000 0.465 53 A N 0.221 123.002 122.820 -0.066 0.000 2.206 53 A HA -0.058 4.251 4.320 -0.017 0.000 0.211 53 A C 0.800 178.256 177.584 -0.212 0.000 1.158 53 A CA 0.355 52.317 52.037 -0.125 0.000 0.761 53 A CB -0.242 18.668 19.000 -0.151 0.000 0.801 53 A HN 0.158 nan 8.150 nan 0.000 0.473 54 N N -1.989 116.580 118.700 -0.219 0.000 2.738 54 N HA -0.187 4.542 4.740 -0.017 0.000 0.249 54 N C -0.090 175.221 175.510 -0.331 0.000 1.047 54 N CA 0.927 53.829 53.050 -0.247 0.000 0.707 54 N CB -1.439 36.943 38.487 -0.175 0.000 0.937 54 N HN 0.722 nan 8.380 nan 0.000 0.545 55 A N 0.933 123.471 122.820 -0.470 0.000 3.248 55 A HA 0.404 4.714 4.320 -0.017 0.000 0.315 55 A C 0.449 177.787 177.584 -0.410 0.000 0.974 55 A CA -0.573 51.133 52.037 -0.553 0.000 0.939 55 A CB 0.314 18.608 19.000 -1.178 0.000 1.061 55 A HN 0.293 nan 8.150 nan 0.000 0.481 56 R N 1.854 122.075 120.500 -0.464 0.000 3.710 56 R HA 0.227 4.557 4.340 -0.017 0.000 0.201 56 R C -0.547 175.494 176.300 -0.431 0.000 1.641 56 R CA 0.033 55.649 56.100 -0.807 0.000 1.390 56 R CB -0.422 28.959 30.300 -1.532 0.000 1.341 56 R HN 0.864 nan 8.270 nan 0.000 0.728 57 N N -1.827 116.910 118.700 0.061 0.000 2.591 57 N HA -0.043 4.686 4.740 -0.017 0.000 0.263 57 N C -0.179 175.618 175.510 0.478 0.000 1.308 57 N CA -0.910 52.306 53.050 0.277 0.000 0.837 57 N CB 0.335 38.920 38.487 0.164 0.000 1.548 57 N HN -0.000 nan 8.380 nan 0.000 0.493 58 Y N 1.122 121.699 120.300 0.462 0.000 2.224 58 Y HA -0.070 4.470 4.550 -0.016 0.000 0.289 58 Y C 1.343 177.400 175.900 0.260 0.000 1.146 58 Y CA 1.795 60.128 58.100 0.388 0.000 1.182 58 Y CB -0.282 38.313 38.460 0.226 0.000 0.983 58 Y HN 0.602 nan 8.280 nan 0.000 0.524 59 N N -0.463 118.340 118.700 0.172 0.000 2.061 59 N HA -0.277 4.453 4.740 -0.017 0.000 0.193 59 N C 1.757 177.267 175.510 0.001 0.000 1.030 59 N CA 1.937 55.016 53.050 0.048 0.000 0.856 59 N CB -1.052 37.510 38.487 0.124 0.000 1.023 59 N HN 0.547 nan 8.380 nan 0.000 0.424 60 Y N 1.306 121.588 120.300 -0.030 0.000 2.200 60 Y HA -0.010 4.530 4.550 -0.017 0.000 0.290 60 Y C 2.249 178.087 175.900 -0.103 0.000 1.137 60 Y CA 1.138 59.210 58.100 -0.047 0.000 1.163 60 Y CB -0.225 38.231 38.460 -0.007 0.000 0.988 60 Y HN -0.035 nan 8.280 nan 0.000 0.518 61 I N 0.107 120.718 120.570 0.068 0.000 2.252 61 I HA -0.319 3.840 4.170 -0.017 0.000 0.245 61 I C 2.246 178.172 176.117 -0.319 0.000 1.102 61 I CA 1.674 62.938 61.300 -0.061 0.000 1.385 61 I CB -0.538 37.584 38.000 0.202 0.000 1.064 61 I HN 0.257 nan 8.210 nan 0.000 0.414 62 N N 1.298 119.731 118.700 -0.445 0.000 2.104 62 N HA -0.202 4.527 4.740 -0.017 0.000 0.190 62 N C 1.823 177.196 175.510 -0.228 0.000 1.024 62 N CA 1.867 54.693 53.050 -0.373 0.000 0.853 62 N CB -0.143 38.052 38.487 -0.487 0.000 1.008 62 N HN 0.343 nan 8.380 nan 0.000 0.424 63 A N 0.442 123.109 122.820 -0.254 0.000 1.908 63 A HA -0.097 4.213 4.320 -0.017 0.000 0.218 63 A C 2.348 179.721 177.584 -0.351 0.000 1.181 63 A CA 1.337 53.230 52.037 -0.241 0.000 0.627 63 A CB -0.801 18.041 19.000 -0.262 0.000 0.818 63 A HN 0.412 nan 8.150 nan 0.000 0.445 64 I N -0.371 119.886 120.570 -0.522 0.000 2.142 64 I HA -0.273 3.887 4.170 -0.017 0.000 0.240 64 I C 2.378 177.939 176.117 -0.927 0.000 1.078 64 I CA 1.282 62.124 61.300 -0.763 0.000 1.343 64 I CB -0.408 37.065 38.000 -0.878 0.000 1.046 64 I HN 0.285 nan 8.210 nan 0.000 0.405 65 L N 0.398 121.152 121.223 -0.782 0.000 2.083 65 L HA -0.214 4.115 4.340 -0.017 0.000 0.209 65 L C 2.539 179.216 176.870 -0.321 0.000 1.083 65 L CA 1.431 55.853 54.840 -0.697 0.000 0.752 65 L CB -0.604 40.644 42.059 -1.352 0.000 0.899 65 L HN 0.197 nan 8.230 nan 0.000 0.433 66 K N -0.203 120.128 120.400 -0.115 0.000 2.097 66 K HA -0.226 4.083 4.320 -0.017 0.000 0.206 66 K C 1.739 178.381 176.600 0.070 0.000 1.049 66 K CA 1.701 58.102 56.287 0.189 0.000 0.933 66 K CB -0.168 32.425 32.500 0.155 0.000 0.717 66 K HN 0.213 nan 8.250 nan 0.000 0.442 67 D N -0.115 120.258 120.400 -0.046 0.000 2.117 67 D HA -0.160 4.470 4.640 -0.017 0.000 0.198 67 D C 1.518 177.881 176.300 0.104 0.000 0.982 67 D CA 0.961 54.956 54.000 -0.008 0.000 0.828 67 D CB 0.067 40.836 40.800 -0.052 0.000 0.967 67 D HN 0.165 nan 8.370 nan 0.000 0.464 68 W N 1.589 122.890 121.300 0.003 0.000 2.388 68 W HA 0.045 4.701 4.660 -0.006 0.000 0.294 68 W C 2.330 178.907 176.519 0.097 0.000 1.212 68 W CA 0.568 57.939 57.345 0.042 0.000 1.271 68 W CB -1.124 28.518 29.460 0.303 0.000 1.126 68 W HN 0.234 nan 8.180 nan 0.000 0.535 69 E N 0.855 121.296 120.200 0.401 0.000 2.047 69 E HA -0.281 4.059 4.350 -0.017 0.000 0.191 69 E C 2.056 178.694 176.600 0.063 0.000 0.987 69 E CA 2.004 58.505 56.400 0.169 0.000 0.799 69 E CB -0.010 29.691 29.700 0.001 0.000 0.752 69 E HN 0.331 nan 8.360 nan 0.000 0.449 70 Q N 0.506 120.323 119.800 0.030 0.000 2.119 70 Q HA -0.115 4.215 4.340 -0.017 0.000 0.201 70 Q C 1.968 177.922 176.000 -0.077 0.000 0.972 70 Q CA 1.348 57.140 55.803 -0.018 0.000 0.847 70 Q CB -0.352 28.378 28.738 -0.013 0.000 0.903 70 Q HN 0.138 nan 8.270 nan 0.000 0.433 71 R N 0.127 120.506 120.500 -0.202 0.000 2.189 71 R HA 0.072 4.401 4.340 -0.017 0.000 0.218 71 R C 0.785 176.931 176.300 -0.256 0.000 1.074 71 R CA 0.779 56.648 56.100 -0.385 0.000 0.991 71 R CB -0.202 29.491 30.300 -1.013 0.000 0.883 71 R HN 0.596 nan 8.270 nan 0.000 0.457 72 G N 0.903 109.644 108.800 -0.100 0.000 2.142 72 G HA2 -0.219 3.731 3.960 -0.017 0.000 0.225 72 G HA3 -0.219 3.731 3.960 -0.017 0.000 0.225 72 G C -0.263 174.796 174.900 0.265 0.000 1.015 72 G CA -0.524 44.634 45.100 0.096 0.000 0.716 72 G HN 0.130 nan 8.290 nan 0.000 0.508 73 F N 0.751 120.804 119.950 0.171 0.000 2.506 73 F HA 0.398 4.919 4.527 -0.011 0.000 0.369 73 F C 1.557 177.404 175.800 0.078 0.000 1.114 73 F CA -0.584 57.449 58.000 0.054 0.000 1.121 73 F CB 1.123 40.072 39.000 -0.084 0.000 1.104 73 F HN -0.001 nan 8.300 nan 0.000 0.564 74 K N 1.084 121.607 120.400 0.206 0.000 2.228 74 K HA -0.001 4.308 4.320 -0.017 0.000 0.202 74 K C 0.479 177.052 176.600 -0.045 0.000 1.051 74 K CA 0.659 57.010 56.287 0.106 0.000 0.960 74 K CB 0.227 32.775 32.500 0.079 0.000 0.743 74 K HN 0.679 nan 8.250 nan 0.000 0.458 75 S N 0.000 115.627 115.700 -0.122 0.000 0.000 75 S HA 0.000 4.460 4.470 -0.017 0.000 0.000 75 S CA 0.000 58.072 58.200 -0.213 0.000 0.000 75 S CB 0.000 63.109 63.200 -0.151 0.000 0.000 75 S HN 0.000 nan 8.310 nan 0.000 0.000