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 1f23_1_F DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARILXXXR GGWMEWDREI DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQELL 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 0.000 174.601 174.600 0.001 0.000 0.000 1 S CA 0.000 58.201 58.200 0.001 0.000 0.000 1 S CB 0.000 63.201 63.200 0.001 0.000 0.000 2 G N 1.785 110.586 108.800 0.001 0.000 2.432 2 G HA2 0.006 3.966 3.960 0.001 0.000 0.219 2 G HA3 0.006 3.966 3.960 0.001 0.000 0.219 2 G C 1.281 176.181 174.900 0.001 0.000 1.135 2 G CA 1.066 46.167 45.100 0.001 0.000 0.767 2 G HN 0.527 nan 8.290 nan 0.000 0.550 3 I N 0.182 120.753 120.570 0.001 0.000 2.333 3 I HA -0.087 4.084 4.170 0.001 0.000 0.246 3 I C 2.645 178.762 176.117 0.001 0.000 1.106 3 I CA 0.337 61.637 61.300 0.001 0.000 1.411 3 I CB 0.075 38.075 38.000 0.001 0.000 1.082 3 I HN 0.022 nan 8.210 nan 0.000 0.420 4 V N 1.416 121.331 119.914 0.001 0.000 2.427 4 V HA -0.267 3.853 4.120 0.001 0.000 0.248 4 V C 2.464 178.559 176.094 0.002 0.000 1.051 4 V CA 1.957 64.258 62.300 0.002 0.000 1.048 4 V CB -0.935 30.889 31.823 0.002 0.000 0.666 4 V HN 0.589 nan 8.190 nan 0.000 0.456 5 Q N 0.373 120.175 119.800 0.002 0.000 2.224 5 Q HA -0.263 4.077 4.340 0.001 0.000 0.203 5 Q C 2.161 178.163 176.000 0.003 0.000 0.970 5 Q CA 1.791 57.596 55.803 0.003 0.000 0.865 5 Q CB -0.369 28.371 28.738 0.003 0.000 0.922 5 Q HN 0.698 nan 8.270 nan 0.000 0.445 6 Q N 0.769 120.570 119.800 0.002 0.000 2.187 6 Q HA -0.118 4.222 4.340 0.001 0.000 0.199 6 Q C 1.982 177.983 176.000 0.002 0.000 0.957 6 Q CA 0.932 56.736 55.803 0.002 0.000 0.857 6 Q CB 0.180 28.919 28.738 0.002 0.000 0.929 6 Q HN 0.567 nan 8.270 nan 0.000 0.453 7 Q N 0.100 119.901 119.800 0.002 0.000 2.224 7 Q HA -0.120 4.221 4.340 0.001 0.000 0.203 7 Q C 1.855 177.856 176.000 0.002 0.000 0.970 7 Q CA 0.947 56.751 55.803 0.001 0.000 0.865 7 Q CB -0.072 28.666 28.738 0.001 0.000 0.922 7 Q HN 0.405 nan 8.270 nan 0.000 0.445 8 N N 1.259 119.960 118.700 0.003 0.000 2.142 8 N HA -0.153 4.588 4.740 0.001 0.000 0.186 8 N C 1.114 176.626 175.510 0.004 0.000 1.023 8 N CA 1.214 54.266 53.050 0.004 0.000 0.852 8 N CB -0.032 38.458 38.487 0.005 0.000 0.998 8 N HN 0.326 nan 8.380 nan 0.000 0.424 9 N N 0.087 118.789 118.700 0.004 0.000 2.084 9 N HA -0.130 4.610 4.740 0.001 0.000 0.190 9 N C 1.692 177.204 175.510 0.003 0.000 1.030 9 N CA 0.746 53.798 53.050 0.004 0.000 0.849 9 N CB -0.042 38.448 38.487 0.004 0.000 1.012 9 N HN 0.071 nan 8.380 nan 0.000 0.423 10 L N 0.870 122.093 121.223 0.001 0.000 2.012 10 L HA -0.118 4.222 4.340 0.001 0.000 0.210 10 L C 2.112 178.981 176.870 -0.003 0.000 1.073 10 L CA 1.191 56.031 54.840 -0.001 0.000 0.748 10 L CB -0.940 41.119 42.059 -0.001 0.000 0.891 10 L HN 0.260 nan 8.230 nan 0.000 0.431 11 L N -0.536 120.685 121.223 -0.002 0.000 2.042 11 L HA -0.200 4.140 4.340 0.001 0.000 0.210 11 L C 2.631 179.497 176.870 -0.007 0.000 1.076 11 L CA 1.682 56.520 54.840 -0.005 0.000 0.749 11 L CB -0.514 41.544 42.059 -0.001 0.000 0.893 11 L HN 0.187 nan 8.230 nan 0.000 0.432 12 R N -0.679 119.820 120.500 -0.001 0.000 2.148 12 R HA -0.038 4.302 4.340 0.001 0.000 0.227 12 R C 2.226 178.527 176.300 0.001 0.000 1.103 12 R CA 0.987 57.089 56.100 0.003 0.000 0.983 12 R CB -0.520 29.787 30.300 0.011 0.000 0.874 12 R HN 0.538 nan 8.270 nan 0.000 0.451 13 A N 1.430 124.250 122.820 -0.001 0.000 1.855 13 A HA -0.127 4.193 4.320 0.001 0.000 0.215 13 A C 2.131 179.710 177.584 -0.010 0.000 1.191 13 A CA 1.118 53.154 52.037 -0.000 0.000 0.613 13 A CB -0.453 18.548 19.000 0.000 0.000 0.829 13 A HN 0.144 nan 8.150 nan 0.000 0.442 14 I N -0.503 120.056 120.570 -0.017 0.000 2.208 14 I HA -0.287 3.883 4.170 0.001 0.000 0.245 14 I C 2.598 178.681 176.117 -0.058 0.000 1.097 14 I CA 1.898 63.181 61.300 -0.029 0.000 1.363 14 I CB -0.330 37.656 38.000 -0.025 0.000 1.051 14 I HN 0.544 nan 8.210 nan 0.000 0.413 15 E N 1.100 121.256 120.200 -0.072 0.000 2.077 15 E HA -0.253 4.097 4.350 0.001 0.000 0.193 15 E C 2.274 178.760 176.600 -0.188 0.000 0.989 15 E CA 1.386 57.692 56.400 -0.157 0.000 0.800 15 E CB -0.032 29.602 29.700 -0.110 0.000 0.746 15 E HN 0.499 nan 8.360 nan 0.000 0.452 16 A N 0.718 123.515 122.820 -0.039 0.000 1.930 16 A HA -0.205 4.115 4.320 0.001 0.000 0.217 16 A C 2.043 179.649 177.584 0.037 0.000 1.175 16 A CA 1.400 53.468 52.037 0.051 0.000 0.627 16 A CB -0.446 18.588 19.000 0.057 0.000 0.815 16 A HN 0.313 nan 8.150 nan 0.000 0.443 17 Q N -1.157 118.644 119.800 0.001 0.000 2.170 17 Q HA -0.252 4.088 4.340 0.001 0.000 0.203 17 Q C 2.255 178.256 176.000 0.001 0.000 0.976 17 Q CA 1.656 57.464 55.803 0.007 0.000 0.858 17 Q CB -0.148 28.588 28.738 -0.003 0.000 0.907 17 Q HN 0.780 nan 8.270 nan 0.000 0.433 18 Q N 0.324 120.094 119.800 -0.050 0.000 2.079 18 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 18 Q C 1.368 177.363 176.000 -0.008 0.000 0.974 18 Q CA 1.738 57.503 55.803 -0.063 0.000 0.840 18 Q CB -0.170 28.482 28.738 -0.143 0.000 0.898 18 Q HN 0.561 nan 8.270 nan 0.000 0.430 19 H N -0.502 118.561 119.070 -0.012 0.000 2.353 19 H HA -0.096 4.460 4.556 0.001 0.000 0.300 19 H C 1.991 177.321 175.328 0.003 0.000 1.090 19 H CA 1.200 57.237 56.048 -0.017 0.000 1.327 19 H CB 0.077 29.825 29.762 -0.022 0.000 1.383 19 H HN 0.260 nan 8.280 nan 0.000 0.508 20 L N 0.192 121.498 121.223 0.137 0.000 2.027 20 L HA -0.167 4.173 4.340 0.001 0.000 0.206 20 L C 2.184 179.109 176.870 0.091 0.000 1.074 20 L CA 0.755 55.651 54.840 0.093 0.000 0.745 20 L CB -0.094 42.006 42.059 0.069 0.000 0.898 20 L HN 0.249 nan 8.230 nan 0.000 0.433 21 L N -0.231 121.038 121.223 0.076 0.000 2.046 21 L HA -0.235 4.105 4.340 0.001 0.000 0.208 21 L C 2.571 179.502 176.870 0.103 0.000 1.077 21 L CA 1.728 56.613 54.840 0.076 0.000 0.747 21 L CB -0.833 41.252 42.059 0.044 0.000 0.896 21 L HN 0.327 nan 8.230 nan 0.000 0.432 22 Q N -1.024 118.835 119.800 0.099 0.000 2.226 22 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 22 Q C 2.222 178.327 176.000 0.175 0.000 0.975 22 Q CA 1.082 56.958 55.803 0.120 0.000 0.866 22 Q CB -0.417 28.377 28.738 0.093 0.000 0.915 22 Q HN 0.384 nan 8.270 nan 0.000 0.440 23 L N 0.655 121.971 121.223 0.155 0.000 2.093 23 L HA -0.125 4.215 4.340 0.001 0.000 0.208 23 L C 2.461 179.498 176.870 0.278 0.000 1.085 23 L CA 2.180 57.134 54.840 0.190 0.000 0.755 23 L CB -1.028 41.100 42.059 0.116 0.000 0.904 23 L HN 0.356 nan 8.230 nan 0.000 0.435 24 T N -4.970 109.706 114.554 0.204 0.000 2.857 24 T HA -0.106 4.245 4.350 0.001 0.000 0.266 24 T C 1.937 176.770 174.700 0.223 0.000 1.048 24 T CA 1.253 63.467 62.100 0.190 0.000 1.139 24 T CB -0.853 68.099 68.868 0.139 0.000 0.874 24 T HN 0.056 nan 8.240 nan 0.000 0.455 25 V N 0.210 120.269 119.914 0.242 0.000 2.287 25 V HA -0.109 4.012 4.120 0.001 0.000 0.248 25 V C 2.227 178.516 176.094 0.326 0.000 1.053 25 V CA 1.968 64.444 62.300 0.294 0.000 1.027 25 V CB -0.930 31.027 31.823 0.223 0.000 0.646 25 V HN 0.754 nan 8.190 nan 0.000 0.447 26 W N 1.307 122.692 121.300 0.141 0.000 2.342 26 W HA -0.100 4.560 4.660 0.001 0.000 0.297 26 W C 2.262 178.842 176.519 0.102 0.000 1.213 26 W CA 1.833 59.247 57.345 0.116 0.000 1.251 26 W CB -0.754 28.750 29.460 0.073 0.000 1.136 26 W HN 0.236 nan 8.180 nan 0.000 0.526 27 G N -0.326 108.504 108.800 0.051 0.000 2.459 27 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 27 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 27 G C 1.430 176.207 174.900 -0.206 0.000 1.183 27 G CA 1.898 46.886 45.100 -0.187 0.000 0.776 27 G HN 0.296 nan 8.290 nan 0.000 0.552 28 T N 0.932 115.476 114.554 -0.016 0.000 2.665 28 T HA -0.124 4.226 4.350 0.001 0.000 0.268 28 T C 2.311 176.936 174.700 -0.125 0.000 1.035 28 T CA 1.606 63.706 62.100 0.000 0.000 1.151 28 T CB -0.218 68.772 68.868 0.203 0.000 0.862 28 T HN 0.311 nan 8.240 nan 0.000 0.438 29 K N 0.739 121.117 120.400 -0.038 0.000 2.074 29 K HA -0.205 4.115 4.320 0.001 0.000 0.209 29 K C 2.582 178.999 176.600 -0.305 0.000 1.048 29 K CA 1.520 57.749 56.287 -0.097 0.000 0.926 29 K CB -0.200 32.330 32.500 0.050 0.000 0.713 29 K HN 0.447 nan 8.250 nan 0.000 0.444 30 Q N 0.669 120.177 119.800 -0.487 0.000 2.020 30 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 30 Q C 2.091 177.876 176.000 -0.358 0.000 0.982 30 Q CA 1.151 56.645 55.803 -0.515 0.000 0.838 30 Q CB 0.006 28.243 28.738 -0.835 0.000 0.899 30 Q HN 0.109 nan 8.270 nan 0.000 0.423 31 L N 1.013 122.040 121.223 -0.327 0.000 1.989 31 L HA -0.253 4.087 4.340 0.001 0.000 0.211 31 L C 2.680 179.359 176.870 -0.319 0.000 1.071 31 L CA 2.240 56.924 54.840 -0.259 0.000 0.749 31 L CB -1.681 40.258 42.059 -0.199 0.000 0.890 31 L HN 0.341 nan 8.230 nan 0.000 0.431 32 Q N -0.885 118.651 119.800 -0.441 0.000 2.197 32 Q HA -0.226 4.114 4.340 0.001 0.000 0.207 32 Q C 2.308 177.982 176.000 -0.543 0.000 0.984 32 Q CA 1.556 56.935 55.803 -0.707 0.000 0.869 32 Q CB -0.553 27.494 28.738 -1.151 0.000 0.906 32 Q HN 0.662 nan 8.270 nan 0.000 0.426 33 A N -0.443 122.151 122.820 -0.376 0.000 1.968 33 A HA -0.076 4.244 4.320 0.001 0.000 0.217 33 A C 2.298 179.754 177.584 -0.213 0.000 1.169 33 A CA 1.365 53.243 52.037 -0.265 0.000 0.638 33 A CB -0.343 18.538 19.000 -0.199 0.000 0.812 33 A HN 0.488 nan 8.150 nan 0.000 0.446 34 R N -1.471 118.905 120.500 -0.208 0.000 2.075 34 R HA 0.135 4.475 4.340 0.001 0.000 0.220 34 R C 2.428 178.635 176.300 -0.155 0.000 1.118 34 R CA 1.292 57.298 56.100 -0.155 0.000 0.986 34 R CB -1.789 28.430 30.300 -0.134 0.000 0.884 34 R HN 0.708 nan 8.270 nan 0.000 0.439 35 I N 0.584 121.041 120.570 -0.188 0.000 2.130 35 I HA 0.315 4.485 4.170 0.001 0.000 0.234 35 I C 1.588 177.594 176.117 -0.185 0.000 1.067 35 I CA 1.467 62.667 61.300 -0.167 0.000 1.339 35 I CB -0.737 37.161 38.000 -0.169 0.000 1.073 35 I HN 0.129 nan 8.210 nan 0.000 0.405 41 G N -0.166 108.827 108.800 0.323 0.000 3.581 41 G HA2 0.416 4.376 3.960 0.001 0.000 0.255 41 G HA3 0.416 4.376 3.960 0.001 0.000 0.255 41 G C 0.859 175.813 174.900 0.089 0.000 1.121 41 G CA 0.488 45.693 45.100 0.175 0.000 1.739 41 G HN 0.509 nan 8.290 nan 0.000 0.646 42 G N -1.075 107.780 108.800 0.092 0.000 2.175 42 G HA2 -0.215 3.746 3.960 0.001 0.000 0.182 42 G HA3 -0.215 3.746 3.960 0.001 0.000 0.182 42 G C 0.728 175.589 174.900 -0.065 0.000 1.003 42 G CA -0.136 44.947 45.100 -0.027 0.000 0.666 42 G HN 0.413 nan 8.290 nan 0.000 0.506 43 W N -0.031 121.292 121.300 0.038 0.000 2.770 43 W HA 0.397 5.058 4.660 0.001 0.000 0.256 43 W C 2.314 178.946 176.519 0.188 0.000 1.291 43 W CA 1.078 58.475 57.345 0.086 0.000 1.396 43 W CB -0.178 29.261 29.460 -0.036 0.000 1.114 43 W HN 0.312 nan 8.180 nan 0.000 0.637 44 M N 0.613 120.394 119.600 0.302 0.000 2.099 44 M HA -0.151 4.329 4.480 0.001 0.000 0.262 44 M C 2.026 178.446 176.300 0.198 0.000 1.067 44 M CA 1.862 57.297 55.300 0.225 0.000 1.124 44 M CB -0.604 32.083 32.600 0.145 0.000 1.353 44 M HN -0.208 nan 8.290 nan 0.000 0.410 45 E N -1.115 119.182 120.200 0.161 0.000 2.106 45 E HA -0.224 4.126 4.350 0.001 0.000 0.192 45 E C 1.897 178.584 176.600 0.144 0.000 0.984 45 E CA 1.303 57.772 56.400 0.115 0.000 0.806 45 E CB -0.680 29.066 29.700 0.076 0.000 0.750 45 E HN 0.756 nan 8.360 nan 0.000 0.458 46 W N 1.835 123.124 121.300 -0.018 0.000 2.358 46 W HA -0.202 4.458 4.660 -0.000 0.000 0.303 46 W C 1.817 178.373 176.519 0.062 0.000 1.208 46 W CA 2.018 59.341 57.345 -0.036 0.000 1.274 46 W CB -0.273 29.068 29.460 -0.198 0.000 1.138 46 W HN 0.065 nan 8.180 nan 0.000 0.515 47 D N -0.425 120.166 120.400 0.317 0.000 2.144 47 D HA -0.206 4.434 4.640 0.001 0.000 0.200 47 D C 2.282 178.564 176.300 -0.030 0.000 0.978 47 D CA 1.402 55.476 54.000 0.122 0.000 0.833 47 D CB -0.284 40.695 40.800 0.298 0.000 0.961 47 D HN 0.089 nan 8.370 nan 0.000 0.470 48 R N 0.292 120.802 120.500 0.015 0.000 2.073 48 R HA -0.118 4.222 4.340 0.001 0.000 0.234 48 R C 1.970 178.222 176.300 -0.080 0.000 1.134 48 R CA 1.554 57.642 56.100 -0.020 0.000 0.952 48 R CB -0.074 30.229 30.300 0.005 0.000 0.850 48 R HN 0.295 nan 8.270 nan 0.000 0.433 49 E N 0.094 120.239 120.200 -0.092 0.000 2.208 49 E HA -0.138 4.212 4.350 0.001 0.000 0.193 49 E C 2.031 178.603 176.600 -0.047 0.000 0.988 49 E CA 0.523 56.885 56.400 -0.064 0.000 0.828 49 E CB 0.080 29.807 29.700 0.045 0.000 0.763 49 E HN 0.328 nan 8.360 nan 0.000 0.478 50 I N 2.225 122.637 120.570 -0.263 0.000 2.142 50 I HA -0.251 3.920 4.170 0.001 0.000 0.240 50 I C 1.901 177.949 176.117 -0.115 0.000 1.078 50 I CA 1.242 62.362 61.300 -0.298 0.000 1.343 50 I CB -1.028 36.603 38.000 -0.615 0.000 1.046 50 I HN 0.128 nan 8.210 nan 0.000 0.405 51 N N 1.117 119.754 118.700 -0.105 0.000 2.142 51 N HA -0.177 4.563 4.740 0.001 0.000 0.186 51 N C 1.611 177.093 175.510 -0.047 0.000 1.023 51 N CA 1.184 54.207 53.050 -0.046 0.000 0.852 51 N CB -0.642 37.829 38.487 -0.027 0.000 0.998 51 N HN 0.353 nan 8.380 nan 0.000 0.424 52 N N 0.246 118.885 118.700 -0.102 0.000 2.120 52 N HA -0.110 4.630 4.740 0.001 0.000 0.188 52 N C 1.323 176.720 175.510 -0.187 0.000 1.024 52 N CA 1.025 53.965 53.050 -0.184 0.000 0.852 52 N CB -0.266 38.030 38.487 -0.318 0.000 1.003 52 N HN 0.293 nan 8.380 nan 0.000 0.424 53 Y N -0.085 120.178 120.300 -0.062 0.000 2.457 53 Y HA 0.047 4.597 4.550 0.000 0.000 0.292 53 Y C 2.304 178.184 175.900 -0.033 0.000 1.125 53 Y CA 0.791 58.860 58.100 -0.051 0.000 1.254 53 Y CB -0.372 38.045 38.460 -0.071 0.000 1.012 53 Y HN 0.055 nan 8.280 nan 0.000 0.555 54 T N -1.375 113.238 114.554 0.098 0.000 2.851 54 T HA -0.124 4.227 4.350 0.001 0.000 0.262 54 T C 2.160 176.917 174.700 0.095 0.000 1.043 54 T CA 1.553 63.696 62.100 0.071 0.000 1.140 54 T CB -0.250 68.641 68.868 0.038 0.000 0.872 54 T HN 0.231 nan 8.240 nan 0.000 0.446 55 S N 1.573 117.313 115.700 0.068 0.000 2.356 55 S HA -0.039 4.432 4.470 0.001 0.000 0.223 55 S C 1.935 176.569 174.600 0.056 0.000 1.032 55 S CA 0.749 58.990 58.200 0.070 0.000 1.005 55 S CB -0.508 62.700 63.200 0.014 0.000 0.867 55 S HN 0.289 nan 8.310 nan 0.000 0.449 56 L N 2.039 123.283 121.223 0.035 0.000 1.955 56 L HA -0.011 4.329 4.340 0.001 0.000 0.213 56 L C 2.071 178.981 176.870 0.066 0.000 1.072 56 L CA 1.644 56.505 54.840 0.035 0.000 0.755 56 L CB -0.726 41.356 42.059 0.039 0.000 0.888 56 L HN 0.317 nan 8.230 nan 0.000 0.432 57 I N -1.009 119.617 120.570 0.094 0.000 2.194 57 I HA -0.420 3.751 4.170 0.001 0.000 0.246 57 I C 2.569 178.750 176.117 0.106 0.000 1.093 57 I CA 1.908 63.256 61.300 0.079 0.000 1.355 57 I CB -0.327 37.708 38.000 0.059 0.000 1.046 57 I HN 0.572 nan 8.210 nan 0.000 0.413 58 H N -0.808 118.260 119.070 -0.003 0.000 2.390 58 H HA -0.217 4.339 4.556 0.000 0.000 0.298 58 H C 2.434 177.757 175.328 -0.009 0.000 1.106 58 H CA 1.537 57.579 56.048 -0.011 0.000 1.297 58 H CB 0.196 29.957 29.762 -0.002 0.000 1.375 58 H HN 0.348 nan 8.280 nan 0.000 0.509 59 S N -0.285 115.428 115.700 0.022 0.000 2.371 59 S HA -0.064 4.407 4.470 0.001 0.000 0.224 59 S C 2.228 176.819 174.600 -0.015 0.000 1.029 59 S CA 0.784 58.947 58.200 -0.063 0.000 0.978 59 S CB -0.128 63.038 63.200 -0.057 0.000 0.833 59 S HN 0.390 nan 8.310 nan 0.000 0.466 60 L N 1.037 122.269 121.223 0.015 0.000 2.046 60 L HA -0.062 4.278 4.340 0.001 0.000 0.208 60 L C 2.303 179.182 176.870 0.016 0.000 1.077 60 L CA 1.141 55.989 54.840 0.014 0.000 0.747 60 L CB -0.527 41.544 42.059 0.020 0.000 0.896 60 L HN 0.351 nan 8.230 nan 0.000 0.432 61 I N -0.383 120.207 120.570 0.034 0.000 2.226 61 I HA -0.265 3.905 4.170 0.001 0.000 0.245 61 I C 2.488 178.626 176.117 0.034 0.000 1.100 61 I CA 1.349 62.667 61.300 0.031 0.000 1.374 61 I CB -0.351 37.671 38.000 0.036 0.000 1.057 61 I HN 0.319 nan 8.210 nan 0.000 0.413 62 E N 0.484 120.710 120.200 0.043 0.000 2.077 62 E HA -0.284 4.067 4.350 0.001 0.000 0.193 62 E C 2.022 178.623 176.600 0.001 0.000 0.989 62 E CA 1.357 57.769 56.400 0.019 0.000 0.800 62 E CB -0.070 29.611 29.700 -0.031 0.000 0.746 62 E HN 0.358 nan 8.360 nan 0.000 0.452 63 E N 0.906 121.102 120.200 -0.007 0.000 2.077 63 E HA -0.136 4.214 4.350 0.001 0.000 0.193 63 E C 2.028 178.627 176.600 -0.001 0.000 0.989 63 E CA 1.546 57.941 56.400 -0.008 0.000 0.800 63 E CB -0.119 29.575 29.700 -0.010 0.000 0.746 63 E HN -0.006 nan 8.360 nan 0.000 0.452 64 S N 0.532 116.234 115.700 0.002 0.000 2.374 64 S HA -0.258 4.212 4.470 0.001 0.000 0.227 64 S C 1.927 176.530 174.600 0.004 0.000 1.037 64 S CA 1.531 59.733 58.200 0.003 0.000 1.024 64 S CB -0.388 62.814 63.200 0.003 0.000 0.861 64 S HN 0.383 nan 8.310 nan 0.000 0.456 65 Q N 1.036 120.840 119.800 0.007 0.000 2.061 65 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 65 Q C 2.043 178.047 176.000 0.006 0.000 0.984 65 Q CA 1.165 56.974 55.803 0.009 0.000 0.846 65 Q CB -0.269 28.478 28.738 0.016 0.000 0.902 65 Q HN 0.482 nan 8.270 nan 0.000 0.421 66 N N 0.328 119.030 118.700 0.003 0.000 2.058 66 N HA -0.170 4.570 4.740 0.001 0.000 0.191 66 N C 1.822 177.332 175.510 0.001 0.000 1.037 66 N CA 1.055 54.106 53.050 0.001 0.000 0.848 66 N CB -0.238 38.247 38.487 -0.003 0.000 1.021 66 N HN 0.235 nan 8.380 nan 0.000 0.422 67 Q N 0.892 120.692 119.800 -0.000 0.000 2.135 67 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 67 Q C 1.987 177.988 176.000 0.001 0.000 0.981 67 Q CA 1.271 57.074 55.803 -0.000 0.000 0.856 67 Q CB -0.331 28.406 28.738 -0.001 0.000 0.902 67 Q HN 0.359 nan 8.270 nan 0.000 0.425 68 Q N 1.082 120.883 119.800 0.002 0.000 2.061 68 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 68 Q C 1.600 177.602 176.000 0.003 0.000 0.984 68 Q CA 1.988 57.793 55.803 0.003 0.000 0.846 68 Q CB -0.118 28.622 28.738 0.004 0.000 0.902 68 Q HN 0.400 nan 8.270 nan 0.000 0.421 69 E N -0.761 119.441 120.200 0.003 0.000 2.106 69 E HA -0.164 4.187 4.350 0.001 0.000 0.192 69 E C 2.133 178.734 176.600 0.002 0.000 0.984 69 E CA 1.777 58.179 56.400 0.003 0.000 0.806 69 E CB -0.148 29.555 29.700 0.004 0.000 0.750 69 E HN 0.450 nan 8.360 nan 0.000 0.458 70 K N 1.073 121.474 120.400 0.001 0.000 2.097 70 K HA -0.104 4.217 4.320 0.001 0.000 0.205 70 K C 1.656 178.256 176.600 0.001 0.000 1.050 70 K CA 1.598 57.885 56.287 0.001 0.000 0.938 70 K CB -0.801 31.699 32.500 -0.000 0.000 0.718 70 K HN 0.050 nan 8.250 nan 0.000 0.442 71 N N 0.534 119.234 118.700 0.001 0.000 2.270 71 N HA -0.090 4.650 4.740 0.001 0.000 0.181 71 N C 1.686 177.197 175.510 0.001 0.000 1.016 71 N CA 1.370 54.420 53.050 0.001 0.000 0.870 71 N CB 0.118 38.606 38.487 0.001 0.000 0.979 71 N HN 0.705 nan 8.380 nan 0.000 0.431 72 E N 0.401 120.602 120.200 0.002 0.000 2.158 72 E HA -0.131 4.219 4.350 0.001 0.000 0.191 72 E C 1.860 178.461 176.600 0.002 0.000 0.982 72 E CA 0.496 56.898 56.400 0.002 0.000 0.823 72 E CB -0.053 29.648 29.700 0.003 0.000 0.766 72 E HN 0.217 nan 8.360 nan 0.000 0.468 73 Q N 1.090 120.891 119.800 0.002 0.000 2.170 73 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 73 Q C 1.911 177.912 176.000 0.001 0.000 0.976 73 Q CA 1.749 57.553 55.803 0.001 0.000 0.858 73 Q CB -0.379 28.360 28.738 0.001 0.000 0.907 73 Q HN 0.387 nan 8.270 nan 0.000 0.433 74 E N 0.047 120.247 120.200 0.001 0.000 2.338 74 E HA 0.084 4.434 4.350 0.001 0.000 0.197 74 E C 1.892 178.492 176.600 0.001 0.000 1.007 74 E CA 1.110 57.511 56.400 0.000 0.000 0.849 74 E CB -0.242 29.458 29.700 0.000 0.000 0.774 74 E HN 0.778 nan 8.360 nan 0.000 0.506 75 L N -0.625 120.599 121.223 0.001 0.000 2.590 75 L HA 0.308 4.648 4.340 0.001 0.000 0.227 75 L C 1.003 177.874 176.870 0.001 0.000 1.099 75 L CA -0.022 54.819 54.840 0.001 0.000 0.872 75 L CB 0.016 42.075 42.059 0.001 0.000 1.088 75 L HN 0.144 nan 8.230 nan 0.000 0.479 76 L N 0.000 121.224 121.223 0.001 0.000 2.949 76 L HA 0.000 4.340 4.340 0.001 0.000 0.249 76 L CA 0.000 54.841 54.840 0.001 0.000 0.813 76 L CB 0.000 42.060 42.059 0.001 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502