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_D DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARILSGGR GGWMEWDREI DATA SEQUENCE NNYTSLIHSL IEESQNQQEK NEQEL 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 58.200 58.200 0.000 0.000 0.000 1 S CB 0.000 63.200 63.200 0.000 0.000 0.000 2 G N 0.750 109.550 108.800 0.000 0.000 2.440 2 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 2 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 2 G C 1.143 176.043 174.900 0.000 0.000 1.154 2 G CA 1.110 46.210 45.100 0.000 0.000 0.767 2 G HN 0.745 nan 8.290 nan 0.000 0.552 3 I N 0.274 120.844 120.570 0.000 0.000 2.179 3 I HA -0.164 4.006 4.170 0.000 0.000 0.242 3 I C 2.731 178.848 176.117 0.000 0.000 1.088 3 I CA 0.591 61.891 61.300 0.000 0.000 1.357 3 I CB -0.262 37.738 38.000 0.000 0.000 1.051 3 I HN 0.030 nan 8.210 nan 0.000 0.409 4 V N 0.178 120.092 119.914 0.000 0.000 2.515 4 V HA -0.234 3.886 4.120 0.000 0.000 0.250 4 V C 2.491 178.585 176.094 0.001 0.000 1.058 4 V CA 1.473 63.773 62.300 0.001 0.000 1.064 4 V CB -0.577 31.246 31.823 0.001 0.000 0.675 4 V HN 0.435 nan 8.190 nan 0.000 0.461 5 Q N -0.290 119.510 119.800 0.001 0.000 2.046 5 Q HA -0.242 4.098 4.340 0.000 0.000 0.200 5 Q C 2.306 178.307 176.000 0.001 0.000 0.975 5 Q CA 1.907 57.710 55.803 0.001 0.000 0.836 5 Q CB -0.350 28.389 28.738 0.000 0.000 0.896 5 Q HN 0.666 nan 8.270 nan 0.000 0.428 6 Q N 0.315 120.115 119.800 0.001 0.000 2.170 6 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 6 Q C 1.907 177.907 176.000 0.001 0.000 0.976 6 Q CA 1.347 57.151 55.803 0.001 0.000 0.858 6 Q CB 0.024 28.762 28.738 0.000 0.000 0.907 6 Q HN 0.232 nan 8.270 nan 0.000 0.433 7 Q N -0.059 119.742 119.800 0.001 0.000 2.124 7 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 7 Q C 1.785 177.786 176.000 0.002 0.000 0.977 7 Q CA 1.368 57.172 55.803 0.001 0.000 0.850 7 Q CB -0.485 28.254 28.738 0.001 0.000 0.901 7 Q HN 0.541 nan 8.270 nan 0.000 0.429 8 N N 1.127 119.828 118.700 0.002 0.000 2.188 8 N HA -0.127 4.613 4.740 0.000 0.000 0.184 8 N C 1.228 176.740 175.510 0.003 0.000 1.018 8 N CA 0.918 53.969 53.050 0.003 0.000 0.858 8 N CB -0.037 38.451 38.487 0.002 0.000 0.989 8 N HN 0.336 nan 8.380 nan 0.000 0.426 9 N N 0.345 119.046 118.700 0.003 0.000 2.084 9 N HA -0.088 4.652 4.740 0.000 0.000 0.190 9 N C 1.910 177.423 175.510 0.004 0.000 1.030 9 N CA 1.006 54.058 53.050 0.003 0.000 0.849 9 N CB -0.012 38.476 38.487 0.002 0.000 1.012 9 N HN 0.202 nan 8.380 nan 0.000 0.423 10 L N 0.454 121.679 121.223 0.003 0.000 2.093 10 L HA -0.126 4.214 4.340 0.000 0.000 0.208 10 L C 2.331 179.203 176.870 0.003 0.000 1.085 10 L CA 0.427 55.269 54.840 0.002 0.000 0.755 10 L CB -0.427 41.632 42.059 0.001 0.000 0.904 10 L HN 0.236 nan 8.230 nan 0.000 0.435 11 L N 0.380 121.605 121.223 0.004 0.000 1.989 11 L HA -0.212 4.128 4.340 0.000 0.000 0.211 11 L C 2.749 179.624 176.870 0.009 0.000 1.071 11 L CA 1.815 56.658 54.840 0.004 0.000 0.749 11 L CB -0.599 41.462 42.059 0.004 0.000 0.890 11 L HN 0.103 nan 8.230 nan 0.000 0.431 12 R N -0.577 119.930 120.500 0.011 0.000 2.096 12 R HA -0.119 4.221 4.340 0.000 0.000 0.235 12 R C 2.220 178.533 176.300 0.021 0.000 1.127 12 R CA 1.197 57.307 56.100 0.018 0.000 0.968 12 R CB -0.667 29.641 30.300 0.014 0.000 0.861 12 R HN 0.558 nan 8.270 nan 0.000 0.440 13 A N 1.533 124.362 122.820 0.014 0.000 1.858 13 A HA -0.162 4.158 4.320 0.000 0.000 0.216 13 A C 2.169 179.762 177.584 0.016 0.000 1.190 13 A CA 1.300 53.346 52.037 0.014 0.000 0.617 13 A CB -0.538 18.467 19.000 0.007 0.000 0.827 13 A HN 0.178 nan 8.150 nan 0.000 0.443 14 I N -0.541 120.035 120.570 0.009 0.000 2.208 14 I HA -0.296 3.874 4.170 0.000 0.000 0.245 14 I C 2.556 178.676 176.117 0.005 0.000 1.097 14 I CA 1.761 63.062 61.300 0.002 0.000 1.363 14 I CB -0.436 37.561 38.000 -0.005 0.000 1.051 14 I HN 0.459 nan 8.210 nan 0.000 0.413 15 E N 0.745 120.956 120.200 0.017 0.000 2.051 15 E HA -0.212 4.138 4.350 0.000 0.000 0.192 15 E C 2.367 179.028 176.600 0.101 0.000 0.991 15 E CA 1.294 57.712 56.400 0.030 0.000 0.799 15 E CB -0.169 29.562 29.700 0.052 0.000 0.748 15 E HN 0.515 nan 8.360 nan 0.000 0.449 16 A N 0.968 123.855 122.820 0.111 0.000 1.933 16 A HA -0.246 4.074 4.320 0.000 0.000 0.218 16 A C 1.986 179.637 177.584 0.111 0.000 1.175 16 A CA 1.365 53.484 52.037 0.137 0.000 0.628 16 A CB -0.384 18.653 19.000 0.062 0.000 0.814 16 A HN 0.205 nan 8.150 nan 0.000 0.444 17 Q N -1.249 118.585 119.800 0.056 0.000 2.230 17 Q HA -0.145 4.196 4.340 0.000 0.000 0.202 17 Q C 2.242 178.253 176.000 0.019 0.000 0.963 17 Q CA 0.966 56.788 55.803 0.032 0.000 0.866 17 Q CB -0.106 28.638 28.738 0.010 0.000 0.931 17 Q HN 0.568 nan 8.270 nan 0.000 0.452 18 Q N 0.222 120.016 119.800 -0.011 0.000 2.020 18 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 18 Q C 1.698 177.660 176.000 -0.062 0.000 0.982 18 Q CA 1.708 57.468 55.803 -0.072 0.000 0.838 18 Q CB -0.271 28.373 28.738 -0.156 0.000 0.899 18 Q HN 0.583 nan 8.270 nan 0.000 0.423 19 H N 0.201 119.267 119.070 -0.007 0.000 2.289 19 H HA -0.136 4.420 4.556 0.000 0.000 0.296 19 H C 2.073 177.399 175.328 -0.003 0.000 1.091 19 H CA 1.693 57.736 56.048 -0.009 0.000 1.274 19 H CB -0.207 29.545 29.762 -0.016 0.000 1.364 19 H HN 0.162 nan 8.280 nan 0.000 0.490 20 L N -0.005 121.297 121.223 0.131 0.000 2.042 20 L HA -0.174 4.167 4.340 0.000 0.000 0.210 20 L C 2.128 179.034 176.870 0.059 0.000 1.076 20 L CA 0.995 55.880 54.840 0.075 0.000 0.749 20 L CB -0.142 41.948 42.059 0.053 0.000 0.893 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 L N -0.161 121.086 121.223 0.039 0.000 2.093 21 L HA -0.236 4.104 4.340 0.000 0.000 0.208 21 L C 2.444 179.335 176.870 0.034 0.000 1.085 21 L CA 1.735 56.589 54.840 0.023 0.000 0.755 21 L CB -0.508 41.546 42.059 -0.009 0.000 0.904 21 L HN 0.340 nan 8.230 nan 0.000 0.435 22 Q N -1.072 118.750 119.800 0.036 0.000 2.172 22 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 22 Q C 2.244 178.315 176.000 0.118 0.000 0.964 22 Q CA 1.322 57.157 55.803 0.054 0.000 0.855 22 Q CB -0.117 28.637 28.738 0.027 0.000 0.918 22 Q HN 0.517 nan 8.270 nan 0.000 0.444 23 L N -0.292 120.999 121.223 0.113 0.000 2.093 23 L HA -0.167 4.173 4.340 0.000 0.000 0.208 23 L C 2.339 179.336 176.870 0.212 0.000 1.085 23 L CA 1.043 55.974 54.840 0.152 0.000 0.755 23 L CB -0.479 41.632 42.059 0.087 0.000 0.904 23 L HN 0.233 nan 8.230 nan 0.000 0.435 24 T N -0.398 114.239 114.554 0.139 0.000 2.652 24 T HA -0.184 4.167 4.350 0.000 0.000 0.267 24 T C 1.981 176.765 174.700 0.140 0.000 1.039 24 T CA 1.615 63.788 62.100 0.122 0.000 1.153 24 T CB -0.200 68.714 68.868 0.078 0.000 0.863 24 T HN 0.058 nan 8.240 nan 0.000 0.428 25 V N -0.030 119.962 119.914 0.129 0.000 2.332 25 V HA -0.183 3.937 4.120 0.000 0.000 0.248 25 V C 1.967 178.157 176.094 0.160 0.000 1.055 25 V CA 1.731 64.106 62.300 0.126 0.000 1.038 25 V CB -0.721 31.124 31.823 0.036 0.000 0.651 25 V HN 0.626 nan 8.190 nan 0.000 0.450 26 W N 1.394 122.717 121.300 0.038 0.000 2.332 26 W HA -0.136 4.524 4.660 -0.000 0.000 0.321 26 W C 2.407 178.944 176.519 0.029 0.000 1.219 26 W CA 2.288 59.654 57.345 0.035 0.000 1.277 26 W CB -0.947 28.528 29.460 0.025 0.000 1.161 26 W HN 0.235 nan 8.180 nan 0.000 0.476 27 G N -0.614 108.276 108.800 0.150 0.000 2.446 27 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 27 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 27 G C 1.420 176.204 174.900 -0.193 0.000 1.168 27 G CA 1.908 46.968 45.100 -0.066 0.000 0.771 27 G HN 0.314 nan 8.290 nan 0.000 0.551 28 T N 0.264 114.771 114.554 -0.079 0.000 2.720 28 T HA -0.114 4.236 4.350 0.000 0.000 0.268 28 T C 2.241 176.790 174.700 -0.252 0.000 1.037 28 T CA 1.598 63.626 62.100 -0.121 0.000 1.144 28 T CB -0.157 68.728 68.868 0.029 0.000 0.864 28 T HN 0.341 nan 8.240 nan 0.000 0.444 29 K N 0.348 120.626 120.400 -0.204 0.000 2.147 29 K HA -0.111 4.209 4.320 0.000 0.000 0.205 29 K C 2.565 178.948 176.600 -0.362 0.000 1.049 29 K CA 0.913 57.051 56.287 -0.248 0.000 0.936 29 K CB 0.052 32.476 32.500 -0.125 0.000 0.722 29 K HN 0.227 nan 8.250 nan 0.000 0.446 30 Q N 0.361 119.857 119.800 -0.506 0.000 2.016 30 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 30 Q C 2.160 177.970 176.000 -0.318 0.000 0.978 30 Q CA 1.057 56.565 55.803 -0.492 0.000 0.833 30 Q CB -0.339 27.978 28.738 -0.702 0.000 0.895 30 Q HN 0.213 nan 8.270 nan 0.000 0.427 31 L N 1.320 122.364 121.223 -0.298 0.000 2.043 31 L HA -0.239 4.101 4.340 0.000 0.000 0.212 31 L C 2.451 179.163 176.870 -0.262 0.000 1.075 31 L CA 1.770 56.469 54.840 -0.235 0.000 0.752 31 L CB -0.898 41.031 42.059 -0.216 0.000 0.891 31 L HN 0.276 nan 8.230 nan 0.000 0.432 32 Q N -1.443 118.125 119.800 -0.388 0.000 2.020 32 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 32 Q C 2.370 178.238 176.000 -0.220 0.000 0.982 32 Q CA 1.706 57.211 55.803 -0.496 0.000 0.838 32 Q CB -0.397 27.769 28.738 -0.953 0.000 0.899 32 Q HN 0.569 nan 8.270 nan 0.000 0.423 33 A N 1.201 123.918 122.820 -0.173 0.000 1.903 33 A HA -0.316 4.004 4.320 0.000 0.000 0.219 33 A C 2.055 179.612 177.584 -0.046 0.000 1.191 33 A CA 2.132 54.129 52.037 -0.067 0.000 0.638 33 A CB -0.590 18.360 19.000 -0.084 0.000 0.823 33 A HN 0.188 nan 8.150 nan 0.000 0.451 34 R N -0.347 120.105 120.500 -0.080 0.000 2.062 34 R HA -0.045 4.295 4.340 0.000 0.000 0.231 34 R C 1.889 178.168 176.300 -0.035 0.000 1.136 34 R CA 1.564 57.631 56.100 -0.054 0.000 0.948 34 R CB -0.626 29.633 30.300 -0.068 0.000 0.845 34 R HN 0.436 nan 8.270 nan 0.000 0.430 35 I N 0.710 121.250 120.570 -0.051 0.000 2.036 35 I HA -0.197 3.973 4.170 0.000 0.000 0.231 35 I C 0.810 176.941 176.117 0.024 0.000 1.044 35 I CA 0.653 61.940 61.300 -0.023 0.000 1.315 35 I CB -1.299 36.675 38.000 -0.045 0.000 1.051 35 I HN 0.190 nan 8.210 nan 0.000 0.391 36 L N 1.519 122.790 121.223 0.081 0.000 2.597 36 L HA -0.051 4.289 4.340 0.000 0.000 0.271 36 L C 1.038 177.953 176.870 0.074 0.000 1.157 36 L CA 0.625 55.536 54.840 0.119 0.000 0.928 36 L CB 0.005 42.224 42.059 0.265 0.000 1.216 36 L HN 0.126 nan 8.230 nan 0.000 0.481 37 S N 3.405 119.128 115.700 0.039 0.000 2.994 37 S HA 0.410 4.881 4.470 0.000 0.000 0.247 37 S C 1.010 175.619 174.600 0.015 0.000 1.323 37 S CA 0.330 58.543 58.200 0.023 0.000 1.246 37 S CB -0.745 62.462 63.200 0.012 0.000 0.994 37 S HN 0.940 nan 8.310 nan 0.000 0.484 38 G N -0.340 108.472 108.800 0.021 0.000 3.102 38 G HA2 0.535 4.495 3.960 0.000 0.000 0.204 38 G HA3 0.535 4.495 3.960 0.000 0.000 0.204 38 G C 0.548 175.453 174.900 0.007 0.000 1.155 38 G CA 0.273 45.373 45.100 -0.001 0.000 0.931 38 G HN 1.081 nan 8.290 nan 0.000 0.691 39 G N -0.030 108.797 108.800 0.045 0.000 2.541 39 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 39 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 39 G C -0.017 174.969 174.900 0.142 0.000 1.286 39 G CA -0.441 44.702 45.100 0.072 0.000 0.894 39 G HN 0.266 nan 8.290 nan 0.000 0.575 40 R N 0.467 121.084 120.500 0.196 0.000 2.334 40 R HA 0.191 4.532 4.340 0.000 0.000 0.220 40 R C 2.592 179.009 176.300 0.195 0.000 0.917 40 R CA 0.718 57.055 56.100 0.395 0.000 1.073 40 R CB 0.035 30.546 30.300 0.352 0.000 1.056 40 R HN 0.826 nan 8.270 nan 0.000 0.506 41 G N 1.060 109.888 108.800 0.048 0.000 2.547 41 G HA2 -0.319 3.642 3.960 0.000 0.000 0.221 41 G HA3 -0.319 3.642 3.960 0.000 0.000 0.221 41 G C 1.376 176.229 174.900 -0.079 0.000 1.140 41 G CA 1.183 46.278 45.100 -0.008 0.000 0.760 41 G HN 0.467 nan 8.290 nan 0.000 0.583 42 G N -1.188 107.448 108.800 -0.273 0.000 2.559 42 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 42 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 42 G C 1.052 175.687 174.900 -0.443 0.000 1.126 42 G CA 0.262 45.102 45.100 -0.434 0.000 0.778 42 G HN 0.469 nan 8.290 nan 0.000 0.543 43 W N 0.006 121.307 121.300 0.002 0.000 3.223 43 W HA 0.422 5.082 4.660 0.000 0.000 0.389 43 W C 1.655 178.296 176.519 0.203 0.000 1.118 43 W CA -0.888 56.495 57.345 0.062 0.000 1.902 43 W CB -0.321 29.098 29.460 -0.068 0.000 1.094 43 W HN 0.215 nan 8.180 nan 0.000 0.666 44 M N 0.567 120.311 119.600 0.239 0.000 2.099 44 M HA -0.174 4.306 4.480 0.000 0.000 0.262 44 M C 1.981 178.394 176.300 0.189 0.000 1.067 44 M CA 1.867 57.283 55.300 0.192 0.000 1.124 44 M CB 0.076 32.736 32.600 0.099 0.000 1.353 44 M HN -0.289 nan 8.290 nan 0.000 0.410 45 E N -0.786 119.514 120.200 0.168 0.000 2.150 45 E HA -0.212 4.138 4.350 0.000 0.000 0.193 45 E C 1.518 178.245 176.600 0.213 0.000 0.985 45 E CA 1.073 57.558 56.400 0.141 0.000 0.814 45 E CB -0.548 29.213 29.700 0.102 0.000 0.752 45 E HN 0.724 nan 8.360 nan 0.000 0.466 46 W N 2.722 124.090 121.300 0.112 0.000 2.355 46 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 46 W C 1.411 178.003 176.519 0.121 0.000 1.206 46 W CA 1.793 59.228 57.345 0.150 0.000 1.284 46 W CB -0.084 29.536 29.460 0.267 0.000 1.145 46 W HN -0.041 nan 8.180 nan 0.000 0.502 47 D N -0.376 120.212 120.400 0.313 0.000 2.144 47 D HA -0.216 4.424 4.640 0.000 0.000 0.199 47 D C 2.080 178.372 176.300 -0.013 0.000 0.984 47 D CA 1.713 55.770 54.000 0.096 0.000 0.834 47 D CB -0.566 40.354 40.800 0.201 0.000 0.955 47 D HN 0.218 nan 8.370 nan 0.000 0.465 48 R N 0.870 121.387 120.500 0.028 0.000 2.092 48 R HA -0.085 4.256 4.340 0.000 0.000 0.231 48 R C 1.959 178.213 176.300 -0.077 0.000 1.119 48 R CA 1.110 57.200 56.100 -0.016 0.000 0.970 48 R CB 0.123 30.426 30.300 0.004 0.000 0.864 48 R HN 0.181 nan 8.270 nan 0.000 0.440 49 E N 0.224 120.374 120.200 -0.084 0.000 2.047 49 E HA -0.204 4.146 4.350 0.000 0.000 0.191 49 E C 2.022 178.550 176.600 -0.121 0.000 0.987 49 E CA 1.594 57.911 56.400 -0.138 0.000 0.799 49 E CB -0.295 29.377 29.700 -0.047 0.000 0.752 49 E HN 0.502 nan 8.360 nan 0.000 0.449 50 I N 0.512 120.981 120.570 -0.167 0.000 2.315 50 I HA -0.197 3.973 4.170 0.000 0.000 0.248 50 I C 1.648 177.731 176.117 -0.056 0.000 1.117 50 I CA 1.428 62.661 61.300 -0.112 0.000 1.404 50 I CB -0.172 37.603 38.000 -0.374 0.000 1.071 50 I HN -0.093 nan 8.210 nan 0.000 0.419 51 N N 1.837 120.485 118.700 -0.087 0.000 2.120 51 N HA -0.164 4.576 4.740 0.000 0.000 0.188 51 N C 1.590 177.066 175.510 -0.056 0.000 1.024 51 N CA 1.502 54.521 53.050 -0.053 0.000 0.852 51 N CB -0.732 37.731 38.487 -0.039 0.000 1.003 51 N HN 0.506 nan 8.380 nan 0.000 0.424 52 N N 0.572 119.206 118.700 -0.111 0.000 2.120 52 N HA -0.132 4.609 4.740 0.000 0.000 0.188 52 N C 1.617 177.047 175.510 -0.133 0.000 1.024 52 N CA 0.858 53.815 53.050 -0.154 0.000 0.852 52 N CB -0.466 37.872 38.487 -0.248 0.000 1.003 52 N HN 0.335 nan 8.380 nan 0.000 0.424 53 Y N 1.517 121.778 120.300 -0.065 0.000 2.242 53 Y HA -0.078 4.473 4.550 0.001 0.000 0.291 53 Y C 2.615 178.478 175.900 -0.061 0.000 1.137 53 Y CA 0.982 59.045 58.100 -0.062 0.000 1.181 53 Y CB -0.886 37.528 38.460 -0.076 0.000 0.989 53 Y HN 0.046 nan 8.280 nan 0.000 0.527 54 T N -0.908 113.696 114.554 0.084 0.000 2.746 54 T HA -0.187 4.163 4.350 0.000 0.000 0.267 54 T C 2.178 176.880 174.700 0.003 0.000 1.039 54 T CA 1.744 63.856 62.100 0.020 0.000 1.142 54 T CB -0.435 68.428 68.868 -0.009 0.000 0.866 54 T HN 0.278 nan 8.240 nan 0.000 0.444 55 S N 1.375 117.073 115.700 -0.005 0.000 2.368 55 S HA -0.035 4.435 4.470 0.000 0.000 0.225 55 S C 1.957 176.554 174.600 -0.005 0.000 1.030 55 S CA 0.789 58.982 58.200 -0.013 0.000 0.999 55 S CB -0.490 62.696 63.200 -0.024 0.000 0.844 55 S HN 0.310 nan 8.310 nan 0.000 0.459 56 L N 1.778 123.005 121.223 0.007 0.000 2.093 56 L HA 0.076 4.417 4.340 0.000 0.000 0.208 56 L C 1.877 178.760 176.870 0.021 0.000 1.085 56 L CA 1.527 56.378 54.840 0.018 0.000 0.755 56 L CB -0.469 41.614 42.059 0.041 0.000 0.904 56 L HN 0.266 nan 8.230 nan 0.000 0.435 57 I N -0.693 119.894 120.570 0.027 0.000 2.315 57 I HA -0.267 3.903 4.170 0.000 0.000 0.248 57 I C 2.979 179.088 176.117 -0.013 0.000 1.117 57 I CA 1.368 62.672 61.300 0.007 0.000 1.404 57 I CB -0.892 37.107 38.000 -0.001 0.000 1.071 57 I HN 0.551 nan 8.210 nan 0.000 0.419 58 H N 0.187 119.246 119.070 -0.018 0.000 2.395 58 H HA -0.097 4.459 4.556 0.000 0.000 0.299 58 H C 2.492 177.810 175.328 -0.017 0.000 1.070 58 H CA 1.685 57.716 56.048 -0.028 0.000 1.356 58 H CB -0.822 28.922 29.762 -0.031 0.000 1.401 58 H HN 0.485 nan 8.280 nan 0.000 0.524 59 S N -0.137 115.557 115.700 -0.010 0.000 2.406 59 S HA 0.022 4.492 4.470 0.000 0.000 0.228 59 S C 2.211 176.808 174.600 -0.004 0.000 1.020 59 S CA 1.108 59.304 58.200 -0.007 0.000 0.965 59 S CB -0.387 62.810 63.200 -0.005 0.000 0.798 59 S HN 0.565 nan 8.310 nan 0.000 0.488 60 L N 0.534 121.756 121.223 -0.003 0.000 2.109 60 L HA 0.006 4.346 4.340 0.000 0.000 0.207 60 L C 2.497 179.365 176.870 -0.004 0.000 1.086 60 L CA 0.752 55.591 54.840 -0.001 0.000 0.760 60 L CB -0.389 41.672 42.059 0.003 0.000 0.910 60 L HN 0.304 nan 8.230 nan 0.000 0.437 61 I N 0.531 121.096 120.570 -0.009 0.000 2.179 61 I HA -0.279 3.891 4.170 0.000 0.000 0.242 61 I C 2.580 178.693 176.117 -0.005 0.000 1.088 61 I CA 1.774 63.069 61.300 -0.009 0.000 1.357 61 I CB -1.033 36.956 38.000 -0.018 0.000 1.051 61 I HN 0.478 nan 8.210 nan 0.000 0.409 62 E N 0.770 120.967 120.200 -0.006 0.000 2.208 62 E HA -0.237 4.113 4.350 0.000 0.000 0.193 62 E C 1.941 178.540 176.600 -0.002 0.000 0.988 62 E CA 1.048 57.446 56.400 -0.003 0.000 0.828 62 E CB -0.384 29.313 29.700 -0.004 0.000 0.763 62 E HN 0.550 nan 8.360 nan 0.000 0.478 63 E N 0.854 121.053 120.200 -0.002 0.000 2.107 63 E HA -0.100 4.250 4.350 0.000 0.000 0.191 63 E C 1.708 178.308 176.600 -0.000 0.000 0.982 63 E CA 1.151 57.550 56.400 -0.001 0.000 0.809 63 E CB 0.134 29.834 29.700 -0.001 0.000 0.756 63 E HN 0.214 nan 8.360 nan 0.000 0.459 64 S N 0.519 116.219 115.700 -0.000 0.000 2.428 64 S HA -0.094 4.376 4.470 0.000 0.000 0.230 64 S C 1.765 176.365 174.600 0.001 0.000 1.014 64 S CA 0.459 58.660 58.200 0.000 0.000 0.957 64 S CB -0.027 63.173 63.200 -0.000 0.000 0.784 64 S HN 0.218 nan 8.310 nan 0.000 0.499 65 Q N 1.663 121.463 119.800 0.001 0.000 2.083 65 Q HA 0.045 4.385 4.340 0.000 0.000 0.198 65 Q C 1.688 177.689 176.000 0.002 0.000 0.969 65 Q CA 1.086 56.890 55.803 0.002 0.000 0.838 65 Q CB -0.528 28.212 28.738 0.003 0.000 0.900 65 Q HN 0.414 nan 8.270 nan 0.000 0.436 66 N N 0.603 119.303 118.700 0.001 0.000 2.084 66 N HA -0.141 4.600 4.740 0.000 0.000 0.190 66 N C 1.742 177.252 175.510 0.001 0.000 1.030 66 N CA 1.101 54.151 53.050 0.001 0.000 0.849 66 N CB -0.230 38.257 38.487 0.000 0.000 1.012 66 N HN 0.305 nan 8.380 nan 0.000 0.423 67 Q N 0.066 119.866 119.800 0.001 0.000 2.084 67 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 67 Q C 1.940 177.941 176.000 0.001 0.000 0.978 67 Q CA 1.276 57.079 55.803 0.001 0.000 0.844 67 Q CB -0.087 28.651 28.738 0.001 0.000 0.898 67 Q HN 0.278 nan 8.270 nan 0.000 0.426 68 Q N 0.880 120.680 119.800 0.001 0.000 2.045 68 Q HA -0.256 4.084 4.340 0.000 0.000 0.206 68 Q C 2.092 178.092 176.000 0.001 0.000 0.991 68 Q CA 2.695 58.499 55.803 0.001 0.000 0.851 68 Q CB -0.502 28.237 28.738 0.002 0.000 0.911 68 Q HN 0.478 nan 8.270 nan 0.000 0.418 69 E N 0.717 120.918 120.200 0.001 0.000 2.153 69 E HA -0.230 4.120 4.350 0.000 0.000 0.194 69 E C 1.816 178.417 176.600 0.001 0.000 0.988 69 E CA 1.720 58.121 56.400 0.001 0.000 0.811 69 E CB -0.620 29.081 29.700 0.001 0.000 0.746 69 E HN 0.628 nan 8.360 nan 0.000 0.466 70 K N -0.041 120.359 120.400 0.001 0.000 2.025 70 K HA -0.047 4.273 4.320 0.000 0.000 0.207 70 K C 2.288 178.888 176.600 0.001 0.000 1.049 70 K CA 1.363 57.651 56.287 0.001 0.000 0.933 70 K CB -0.144 32.356 32.500 0.001 0.000 0.714 70 K HN 0.414 nan 8.250 nan 0.000 0.438 71 N N 0.794 119.494 118.700 0.001 0.000 2.223 71 N HA -0.164 4.576 4.740 0.000 0.000 0.185 71 N C 1.573 177.084 175.510 0.001 0.000 1.016 71 N CA 0.814 53.864 53.050 0.001 0.000 0.863 71 N CB 0.073 38.560 38.487 0.001 0.000 0.983 71 N HN 0.295 nan 8.380 nan 0.000 0.429 72 E N 0.269 120.469 120.200 0.001 0.000 2.112 72 E HA -0.154 4.196 4.350 0.000 0.000 0.190 72 E C 2.598 179.199 176.600 0.000 0.000 0.979 72 E CA 0.930 57.330 56.400 0.001 0.000 0.814 72 E CB -0.081 29.619 29.700 0.001 0.000 0.762 72 E HN 0.480 nan 8.360 nan 0.000 0.460 73 Q N 1.553 121.353 119.800 0.000 0.000 2.083 73 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 73 Q C 1.817 177.817 176.000 0.000 0.000 0.969 73 Q CA 1.191 56.994 55.803 0.000 0.000 0.838 73 Q CB -0.625 28.114 28.738 0.000 0.000 0.900 73 Q HN 0.177 nan 8.270 nan 0.000 0.436 74 E N -0.503 119.697 120.200 0.000 0.000 2.130 74 E HA -0.025 4.325 4.350 0.000 0.000 0.196 74 E C 0.420 177.020 176.600 0.000 0.000 0.998 74 E CA 1.118 57.518 56.400 0.000 0.000 0.806 74 E CB -0.354 29.346 29.700 0.000 0.000 0.738 74 E HN 0.650 nan 8.360 nan 0.000 0.459 75 L N 0.000 121.223 121.223 0.000 0.000 2.949 75 L HA 0.000 4.340 4.340 0.000 0.000 0.249 75 L CA 0.000 54.840 54.840 0.000 0.000 0.813 75 L CB 0.000 42.059 42.059 0.000 0.000 0.961 75 L HN 0.000 nan 8.230 nan 0.000 0.502