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_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGTKQ LQARXLSGGR 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 0.000 174.601 174.600 0.001 0.000 0.000 1 S CA 0.000 58.200 58.200 0.001 0.000 0.000 1 S CB 0.000 63.200 63.200 0.001 0.000 0.000 2 G N 3.496 112.297 108.800 0.001 0.000 2.448 2 G HA2 -0.015 3.937 3.960 -0.015 0.000 0.219 2 G HA3 -0.015 3.937 3.960 -0.015 0.000 0.219 2 G C 1.156 176.057 174.900 0.001 0.000 1.127 2 G CA 0.951 46.052 45.100 0.001 0.000 0.766 2 G HN 0.743 nan 8.290 nan 0.000 0.552 3 I N 0.182 120.753 120.570 0.001 0.000 2.333 3 I HA -0.084 4.077 4.170 -0.015 0.000 0.246 3 I C 2.619 178.737 176.117 0.002 0.000 1.106 3 I CA 0.390 61.691 61.300 0.001 0.000 1.411 3 I CB -0.080 37.921 38.000 0.001 0.000 1.082 3 I HN 0.003 nan 8.210 nan 0.000 0.420 4 V N 0.416 120.331 119.914 0.001 0.000 2.548 4 V HA -0.247 3.864 4.120 -0.015 0.000 0.249 4 V C 2.348 178.443 176.094 0.002 0.000 1.055 4 V CA 1.540 63.841 62.300 0.002 0.000 1.065 4 V CB -0.518 31.306 31.823 0.001 0.000 0.681 4 V HN 0.401 nan 8.190 nan 0.000 0.462 5 Q N -0.492 119.309 119.800 0.002 0.000 2.230 5 Q HA -0.146 4.185 4.340 -0.015 0.000 0.202 5 Q C 2.242 178.244 176.000 0.003 0.000 0.963 5 Q CA 1.387 57.192 55.803 0.002 0.000 0.866 5 Q CB -0.196 28.543 28.738 0.002 0.000 0.931 5 Q HN 0.464 nan 8.270 nan 0.000 0.452 6 Q N -0.604 119.197 119.800 0.003 0.000 2.123 6 Q HA -0.081 4.251 4.340 -0.015 0.000 0.199 6 Q C 1.870 177.872 176.000 0.003 0.000 0.966 6 Q CA 1.030 56.834 55.803 0.003 0.000 0.845 6 Q CB 0.129 28.868 28.738 0.002 0.000 0.907 6 Q HN 0.462 nan 8.270 nan 0.000 0.439 7 Q N 0.465 120.266 119.800 0.003 0.000 2.050 7 Q HA -0.138 4.194 4.340 -0.015 0.000 0.202 7 Q C 1.812 177.815 176.000 0.005 0.000 0.980 7 Q CA 1.087 56.892 55.803 0.004 0.000 0.840 7 Q CB -0.579 28.161 28.738 0.003 0.000 0.898 7 Q HN 0.422 nan 8.270 nan 0.000 0.424 8 N N 1.399 120.102 118.700 0.005 0.000 2.104 8 N HA -0.188 4.543 4.740 -0.015 0.000 0.190 8 N C 1.255 176.769 175.510 0.007 0.000 1.024 8 N CA 1.475 54.529 53.050 0.006 0.000 0.853 8 N CB -0.196 38.294 38.487 0.005 0.000 1.008 8 N HN 0.370 nan 8.380 nan 0.000 0.424 9 N N 0.253 118.957 118.700 0.007 0.000 2.084 9 N HA -0.100 4.631 4.740 -0.015 0.000 0.190 9 N C 2.001 177.516 175.510 0.009 0.000 1.030 9 N CA 1.023 54.077 53.050 0.007 0.000 0.849 9 N CB -0.072 38.418 38.487 0.006 0.000 1.012 9 N HN 0.207 nan 8.380 nan 0.000 0.423 10 L N 0.549 121.777 121.223 0.007 0.000 2.017 10 L HA -0.156 4.176 4.340 -0.015 0.000 0.208 10 L C 2.401 179.276 176.870 0.009 0.000 1.073 10 L CA 0.608 55.452 54.840 0.007 0.000 0.745 10 L CB -0.440 41.622 42.059 0.005 0.000 0.894 10 L HN 0.237 nan 8.230 nan 0.000 0.432 11 L N 0.068 121.296 121.223 0.009 0.000 1.989 11 L HA -0.223 4.108 4.340 -0.015 0.000 0.211 11 L C 2.743 179.623 176.870 0.016 0.000 1.071 11 L CA 1.764 56.610 54.840 0.011 0.000 0.749 11 L CB -0.617 41.447 42.059 0.010 0.000 0.890 11 L HN 0.097 nan 8.230 nan 0.000 0.431 12 R N -0.510 120.001 120.500 0.018 0.000 2.094 12 R HA -0.194 4.137 4.340 -0.015 0.000 0.239 12 R C 2.219 178.539 176.300 0.033 0.000 1.137 12 R CA 1.619 57.734 56.100 0.026 0.000 0.943 12 R CB -0.867 29.446 30.300 0.021 0.000 0.850 12 R HN 0.567 nan 8.270 nan 0.000 0.433 13 A N 1.151 123.986 122.820 0.025 0.000 1.940 13 A HA -0.165 4.147 4.320 -0.015 0.000 0.219 13 A C 2.162 179.762 177.584 0.027 0.000 1.176 13 A CA 1.358 53.410 52.037 0.026 0.000 0.631 13 A CB -0.535 18.475 19.000 0.017 0.000 0.814 13 A HN 0.232 nan 8.150 nan 0.000 0.446 14 I N -0.730 119.852 120.570 0.020 0.000 2.252 14 I HA -0.240 3.921 4.170 -0.015 0.000 0.245 14 I C 2.486 178.611 176.117 0.014 0.000 1.102 14 I CA 1.515 62.823 61.300 0.013 0.000 1.385 14 I CB -0.441 37.563 38.000 0.007 0.000 1.064 14 I HN 0.433 nan 8.210 nan 0.000 0.414 15 E N 0.943 121.157 120.200 0.023 0.000 2.072 15 E HA -0.182 4.159 4.350 -0.015 0.000 0.191 15 E C 2.347 178.990 176.600 0.071 0.000 0.985 15 E CA 1.237 57.647 56.400 0.016 0.000 0.801 15 E CB -0.131 29.596 29.700 0.046 0.000 0.750 15 E HN 0.497 nan 8.360 nan 0.000 0.452 16 A N 0.954 123.851 122.820 0.129 0.000 1.930 16 A HA -0.209 4.103 4.320 -0.015 0.000 0.217 16 A C 1.993 179.660 177.584 0.138 0.000 1.175 16 A CA 1.165 53.319 52.037 0.195 0.000 0.627 16 A CB -0.299 18.764 19.000 0.104 0.000 0.815 16 A HN 0.149 nan 8.150 nan 0.000 0.443 17 Q N -1.398 118.442 119.800 0.068 0.000 2.297 17 Q HA -0.182 4.149 4.340 -0.015 0.000 0.204 17 Q C 2.188 178.204 176.000 0.028 0.000 0.962 17 Q CA 1.321 57.150 55.803 0.044 0.000 0.879 17 Q CB -0.024 28.727 28.738 0.021 0.000 0.947 17 Q HN 0.696 nan 8.270 nan 0.000 0.462 18 Q N -0.318 119.477 119.800 -0.008 0.000 2.123 18 Q HA -0.154 4.177 4.340 -0.015 0.000 0.199 18 Q C 1.084 177.048 176.000 -0.059 0.000 0.966 18 Q CA 1.746 57.515 55.803 -0.056 0.000 0.845 18 Q CB 0.017 28.698 28.738 -0.095 0.000 0.907 18 Q HN 0.550 nan 8.270 nan 0.000 0.439 19 H N -0.658 118.439 119.070 0.046 0.000 2.326 19 H HA -0.032 4.514 4.556 -0.016 0.000 0.301 19 H C 1.881 177.230 175.328 0.035 0.000 1.081 19 H CA 1.466 57.536 56.048 0.037 0.000 1.334 19 H CB -0.094 29.677 29.762 0.015 0.000 1.385 19 H HN 0.173 nan 8.280 nan 0.000 0.504 20 L N 0.105 121.423 121.223 0.158 0.000 2.043 20 L HA -0.214 4.117 4.340 -0.015 0.000 0.212 20 L C 2.113 179.036 176.870 0.088 0.000 1.075 20 L CA 1.025 55.926 54.840 0.101 0.000 0.752 20 L CB -0.173 41.931 42.059 0.076 0.000 0.891 20 L HN 0.280 nan 8.230 nan 0.000 0.432 21 L N -0.198 121.064 121.223 0.065 0.000 2.017 21 L HA -0.265 4.066 4.340 -0.015 0.000 0.208 21 L C 2.500 179.413 176.870 0.071 0.000 1.073 21 L CA 1.806 56.675 54.840 0.047 0.000 0.745 21 L CB -0.549 41.514 42.059 0.006 0.000 0.894 21 L HN 0.296 nan 8.230 nan 0.000 0.432 22 Q N -1.205 118.642 119.800 0.077 0.000 2.291 22 Q HA -0.123 4.209 4.340 -0.015 0.000 0.205 22 Q C 2.201 178.299 176.000 0.164 0.000 0.970 22 Q CA 1.113 56.981 55.803 0.107 0.000 0.876 22 Q CB -0.069 28.729 28.738 0.099 0.000 0.935 22 Q HN 0.509 nan 8.270 nan 0.000 0.455 23 L N -0.530 120.781 121.223 0.146 0.000 2.109 23 L HA -0.115 4.216 4.340 -0.015 0.000 0.207 23 L C 2.179 179.201 176.870 0.254 0.000 1.086 23 L CA 1.075 56.013 54.840 0.164 0.000 0.760 23 L CB -0.311 41.806 42.059 0.097 0.000 0.910 23 L HN 0.191 nan 8.230 nan 0.000 0.437 24 T N -0.855 113.815 114.554 0.193 0.000 2.904 24 T HA -0.108 4.233 4.350 -0.015 0.000 0.267 24 T C 2.001 176.841 174.700 0.232 0.000 1.059 24 T CA 0.920 63.137 62.100 0.194 0.000 1.137 24 T CB -0.082 68.866 68.868 0.134 0.000 0.879 24 T HN 0.030 nan 8.240 nan 0.000 0.467 25 V N 0.148 120.197 119.914 0.226 0.000 2.307 25 V HA -0.145 3.966 4.120 -0.015 0.000 0.245 25 V C 2.042 178.323 176.094 0.313 0.000 1.045 25 V CA 1.461 63.911 62.300 0.251 0.000 1.024 25 V CB -0.657 31.261 31.823 0.158 0.000 0.651 25 V HN 0.635 nan 8.190 nan 0.000 0.449 26 W N 1.390 122.772 121.300 0.135 0.000 2.317 26 W HA -0.193 4.452 4.660 -0.026 0.000 0.318 26 W C 2.363 178.959 176.519 0.127 0.000 1.227 26 W CA 2.359 59.779 57.345 0.125 0.000 1.269 26 W CB -0.870 28.645 29.460 0.092 0.000 1.155 26 W HN 0.255 nan 8.180 nan 0.000 0.484 27 G N -0.707 108.306 108.800 0.355 0.000 2.469 27 G HA2 -0.310 3.641 3.960 -0.015 0.000 0.219 27 G HA3 -0.310 3.641 3.960 -0.015 0.000 0.219 27 G C 1.388 176.286 174.900 -0.003 0.000 1.150 27 G CA 1.778 46.953 45.100 0.126 0.000 0.763 27 G HN 0.334 nan 8.290 nan 0.000 0.561 28 T N 0.743 115.372 114.554 0.126 0.000 2.708 28 T HA -0.071 4.270 4.350 -0.015 0.000 0.266 28 T C 2.342 177.108 174.700 0.110 0.000 1.037 28 T CA 1.480 63.685 62.100 0.175 0.000 1.146 28 T CB -0.174 68.912 68.868 0.363 0.000 0.865 28 T HN 0.325 nan 8.240 nan 0.000 0.435 29 K N 0.741 121.211 120.400 0.116 0.000 2.103 29 K HA -0.106 4.206 4.320 -0.015 0.000 0.207 29 K C 2.661 179.139 176.600 -0.202 0.000 1.048 29 K CA 0.983 57.284 56.287 0.024 0.000 0.930 29 K CB -0.085 32.448 32.500 0.055 0.000 0.716 29 K HN 0.267 nan 8.250 nan 0.000 0.444 30 Q N 0.421 120.007 119.800 -0.358 0.000 2.084 30 Q HA -0.129 4.202 4.340 -0.015 0.000 0.202 30 Q C 2.127 177.972 176.000 -0.257 0.000 0.978 30 Q CA 1.075 56.639 55.803 -0.399 0.000 0.844 30 Q CB -0.245 28.126 28.738 -0.612 0.000 0.898 30 Q HN 0.235 nan 8.270 nan 0.000 0.426 31 L N 0.969 122.070 121.223 -0.205 0.000 2.027 31 L HA -0.171 4.160 4.340 -0.015 0.000 0.206 31 L C 2.447 179.167 176.870 -0.250 0.000 1.074 31 L CA 1.588 56.326 54.840 -0.171 0.000 0.745 31 L CB -1.552 40.445 42.059 -0.104 0.000 0.898 31 L HN 0.253 nan 8.230 nan 0.000 0.433 32 Q N 0.104 119.690 119.800 -0.356 0.000 2.133 32 Q HA -0.197 4.134 4.340 -0.015 0.000 0.208 32 Q C 2.064 177.793 176.000 -0.450 0.000 0.991 32 Q CA 2.224 57.653 55.803 -0.623 0.000 0.867 32 Q CB -0.282 27.878 28.738 -0.962 0.000 0.911 32 Q HN 0.440 nan 8.270 nan 0.000 0.417 33 A N 0.271 122.904 122.820 -0.311 0.000 1.823 33 A HA -0.087 4.224 4.320 -0.015 0.000 0.214 33 A C 1.559 179.028 177.584 -0.192 0.000 1.227 33 A CA 1.291 53.191 52.037 -0.228 0.000 0.616 33 A CB -1.294 17.600 19.000 -0.176 0.000 0.874 33 A HN 0.360 nan 8.150 nan 0.000 0.455 37 S N -1.292 114.262 115.700 -0.245 0.000 2.994 37 S HA 0.461 4.923 4.470 -0.015 0.000 0.848 37 S C 1.373 175.800 174.600 -0.288 0.000 0.929 37 S CA 1.249 59.312 58.200 -0.227 0.000 1.388 37 S CB -1.413 nan 63.200 nan 0.000 1.001 37 S HN 2.884 nan 8.310 nan 0.000 0.347 38 G N 0.990 109.581 108.800 -0.348 0.000 2.789 38 G HA2 0.672 4.624 3.960 -0.015 0.000 0.207 38 G HA3 0.672 4.624 3.960 -0.015 0.000 0.207 38 G C 1.184 175.979 174.900 -0.174 0.000 1.153 38 G CA 1.108 45.977 45.100 -0.385 0.000 0.847 38 G HN 2.338 nan 8.290 nan 0.000 0.615 39 G N -1.983 106.736 108.800 -0.136 0.000 4.611 39 G HA2 0.301 4.252 3.960 -0.015 0.000 0.220 39 G HA3 0.301 4.252 3.960 -0.015 0.000 0.220 39 G C -0.021 174.856 174.900 -0.038 0.000 0.717 39 G CA 0.465 45.530 45.100 -0.058 0.000 0.953 39 G HN 0.975 nan 8.290 nan 0.000 0.728 40 R N -1.124 119.340 120.500 -0.059 0.000 2.168 40 R HA 0.120 4.452 4.340 -0.015 0.000 0.364 40 R C 1.702 178.006 176.300 0.006 0.000 1.103 40 R CA 1.283 57.364 56.100 -0.032 0.000 0.832 40 R CB -1.878 28.407 30.300 -0.025 0.000 2.561 40 R HN 2.544 nan 8.270 nan 0.000 0.484 41 G N -0.665 108.151 108.800 0.026 0.000 2.205 41 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.261 41 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.261 41 G C 1.387 176.356 174.900 0.114 0.000 0.980 41 G CA 0.905 46.046 45.100 0.068 0.000 0.632 41 G HN 1.847 nan 8.290 nan 0.000 0.533 42 G N -1.017 107.850 108.800 0.112 0.000 2.479 42 G HA2 -0.039 3.912 3.960 -0.015 0.000 0.220 42 G HA3 -0.039 3.912 3.960 -0.015 0.000 0.220 42 G C 1.120 176.226 174.900 0.343 0.000 1.115 42 G CA 1.439 46.647 45.100 0.180 0.000 0.757 42 G HN 0.504 nan 8.290 nan 0.000 0.560 43 W N -0.478 120.820 121.300 -0.004 0.000 3.132 43 W HA 0.497 5.150 4.660 -0.011 0.000 0.364 43 W C 2.453 179.081 176.519 0.180 0.000 1.129 43 W CA -0.156 57.214 57.345 0.041 0.000 1.815 43 W CB -0.579 28.832 29.460 -0.083 0.000 1.099 43 W HN 0.228 nan 8.180 nan 0.000 0.605 44 M N -0.374 119.404 119.600 0.297 0.000 2.082 44 M HA -0.213 4.258 4.480 -0.015 0.000 0.258 44 M C 1.863 178.273 176.300 0.184 0.000 1.071 44 M CA 2.803 58.230 55.300 0.212 0.000 1.103 44 M CB -1.338 31.344 32.600 0.136 0.000 1.307 44 M HN -0.004 nan 8.290 nan 0.000 0.409 45 E N -1.089 119.203 120.200 0.154 0.000 2.110 45 E HA -0.194 4.148 4.350 -0.015 0.000 0.193 45 E C 1.620 178.291 176.600 0.119 0.000 0.988 45 E CA 2.099 58.562 56.400 0.105 0.000 0.804 45 E CB -0.619 29.129 29.700 0.080 0.000 0.745 45 E HN 0.818 nan 8.360 nan 0.000 0.458 46 W N 1.239 122.504 121.300 -0.060 0.000 2.333 46 W HA -0.215 4.437 4.660 -0.013 0.000 0.316 46 W C 1.936 178.415 176.519 -0.065 0.000 1.215 46 W CA 2.261 59.523 57.345 -0.139 0.000 1.278 46 W CB -0.662 28.581 29.460 -0.362 0.000 1.154 46 W HN 0.125 nan 8.180 nan 0.000 0.486 47 D N -0.452 120.104 120.400 0.260 0.000 2.123 47 D HA -0.249 4.382 4.640 -0.015 0.000 0.196 47 D C 2.284 178.563 176.300 -0.035 0.000 0.992 47 D CA 1.841 55.905 54.000 0.107 0.000 0.833 47 D CB -0.371 40.598 40.800 0.282 0.000 0.954 47 D HN 0.158 nan 8.370 nan 0.000 0.455 48 R N 0.402 120.905 120.500 0.004 0.000 2.073 48 R HA -0.142 4.189 4.340 -0.015 0.000 0.234 48 R C 2.066 178.303 176.300 -0.106 0.000 1.134 48 R CA 1.653 57.732 56.100 -0.035 0.000 0.952 48 R CB -0.107 30.187 30.300 -0.010 0.000 0.850 48 R HN 0.262 nan 8.270 nan 0.000 0.433 49 E N 0.251 120.375 120.200 -0.127 0.000 2.085 49 E HA -0.214 4.128 4.350 -0.015 0.000 0.194 49 E C 2.104 178.624 176.600 -0.133 0.000 0.994 49 E CA 1.496 57.800 56.400 -0.161 0.000 0.801 49 E CB -0.164 29.482 29.700 -0.090 0.000 0.743 49 E HN 0.449 nan 8.360 nan 0.000 0.453 50 I N 1.686 122.131 120.570 -0.209 0.000 2.315 50 I HA -0.243 3.918 4.170 -0.015 0.000 0.248 50 I C 1.918 177.966 176.117 -0.115 0.000 1.117 50 I CA 0.706 61.894 61.300 -0.187 0.000 1.404 50 I CB -0.231 37.511 38.000 -0.429 0.000 1.071 50 I HN 0.103 nan 8.210 nan 0.000 0.419 51 N N 0.934 119.561 118.700 -0.122 0.000 2.244 51 N HA -0.145 4.587 4.740 -0.015 0.000 0.183 51 N C 1.549 176.984 175.510 -0.125 0.000 1.016 51 N CA 1.025 54.016 53.050 -0.097 0.000 0.866 51 N CB -0.530 37.920 38.487 -0.063 0.000 0.980 51 N HN 0.351 nan 8.380 nan 0.000 0.430 52 N N 0.595 119.187 118.700 -0.179 0.000 2.084 52 N HA -0.113 4.618 4.740 -0.015 0.000 0.190 52 N C 1.652 177.003 175.510 -0.265 0.000 1.030 52 N CA 0.963 53.859 53.050 -0.256 0.000 0.849 52 N CB -0.533 37.722 38.487 -0.388 0.000 1.012 52 N HN 0.304 nan 8.380 nan 0.000 0.423 53 Y N 1.394 121.609 120.300 -0.141 0.000 2.181 53 Y HA -0.096 4.460 4.550 0.010 0.000 0.288 53 Y C 2.663 178.453 175.900 -0.182 0.000 1.146 53 Y CA 1.125 59.138 58.100 -0.145 0.000 1.164 53 Y CB -0.978 37.389 38.460 -0.154 0.000 0.982 53 Y HN 0.038 nan 8.280 nan 0.000 0.515 54 T N -0.926 113.583 114.554 -0.075 0.000 2.665 54 T HA -0.275 4.066 4.350 -0.015 0.000 0.268 54 T C 2.257 176.720 174.700 -0.396 0.000 1.035 54 T CA 1.873 63.808 62.100 -0.275 0.000 1.151 54 T CB -0.656 68.055 68.868 -0.261 0.000 0.862 54 T HN 0.421 nan 8.240 nan 0.000 0.438 55 S N 0.782 116.351 115.700 -0.219 0.000 2.368 55 S HA -0.101 4.360 4.470 -0.015 0.000 0.225 55 S C 2.055 176.610 174.600 -0.075 0.000 1.030 55 S CA 1.097 59.223 58.200 -0.123 0.000 0.999 55 S CB -0.485 62.672 63.200 -0.073 0.000 0.844 55 S HN 0.307 nan 8.310 nan 0.000 0.459 56 L N 1.522 122.700 121.223 -0.077 0.000 2.017 56 L HA 0.107 4.439 4.340 -0.015 0.000 0.208 56 L C 2.130 178.992 176.870 -0.014 0.000 1.073 56 L CA 1.699 56.519 54.840 -0.034 0.000 0.745 56 L CB -0.849 41.196 42.059 -0.024 0.000 0.894 56 L HN 0.437 nan 8.230 nan 0.000 0.432 57 I N -0.796 119.749 120.570 -0.041 0.000 2.127 57 I HA -0.393 3.768 4.170 -0.015 0.000 0.241 57 I C 2.421 178.566 176.117 0.046 0.000 1.075 57 I CA 1.869 63.155 61.300 -0.025 0.000 1.334 57 I CB -0.517 37.438 38.000 -0.076 0.000 1.040 57 I HN 0.408 nan 8.210 nan 0.000 0.405 58 H N -0.929 118.127 119.070 -0.022 0.000 2.387 58 H HA -0.196 4.350 4.556 -0.017 0.000 0.299 58 H C 2.567 177.883 175.328 -0.019 0.000 1.099 58 H CA 1.272 57.303 56.048 -0.028 0.000 1.315 58 H CB -0.008 29.737 29.762 -0.028 0.000 1.380 58 H HN 0.297 nan 8.280 nan 0.000 0.513 59 S N 0.480 116.246 115.700 0.110 0.000 2.348 59 S HA -0.140 4.322 4.470 -0.015 0.000 0.221 59 S C 2.152 176.774 174.600 0.038 0.000 1.033 59 S CA 0.977 59.209 58.200 0.054 0.000 1.010 59 S CB -0.308 62.908 63.200 0.028 0.000 0.891 59 S HN 0.294 nan 8.310 nan 0.000 0.442 60 L N 0.795 122.038 121.223 0.033 0.000 2.017 60 L HA -0.090 4.241 4.340 -0.015 0.000 0.208 60 L C 2.513 179.397 176.870 0.024 0.000 1.073 60 L CA 1.461 56.315 54.840 0.023 0.000 0.745 60 L CB -0.560 41.510 42.059 0.018 0.000 0.894 60 L HN 0.370 nan 8.230 nan 0.000 0.432 61 I N -0.305 120.286 120.570 0.035 0.000 2.208 61 I HA -0.335 3.827 4.170 -0.015 0.000 0.245 61 I C 2.648 178.775 176.117 0.017 0.000 1.097 61 I CA 1.389 62.705 61.300 0.027 0.000 1.363 61 I CB -0.247 37.775 38.000 0.036 0.000 1.051 61 I HN 0.367 nan 8.210 nan 0.000 0.413 62 E N 0.951 121.163 120.200 0.020 0.000 2.038 62 E HA -0.282 4.059 4.350 -0.015 0.000 0.195 62 E C 2.069 178.673 176.600 0.008 0.000 1.000 62 E CA 1.599 58.004 56.400 0.009 0.000 0.803 62 E CB -0.001 29.707 29.700 0.014 0.000 0.750 62 E HN 0.471 nan 8.360 nan 0.000 0.448 63 E N -0.217 119.989 120.200 0.010 0.000 2.110 63 E HA -0.138 4.203 4.350 -0.015 0.000 0.193 63 E C 2.225 178.829 176.600 0.006 0.000 0.988 63 E CA 1.129 57.534 56.400 0.007 0.000 0.804 63 E CB 0.061 29.766 29.700 0.007 0.000 0.745 63 E HN 0.151 nan 8.360 nan 0.000 0.458 64 S N 0.941 116.646 115.700 0.007 0.000 2.368 64 S HA -0.227 4.234 4.470 -0.015 0.000 0.225 64 S C 1.958 176.561 174.600 0.005 0.000 1.030 64 S CA 1.339 59.542 58.200 0.006 0.000 0.999 64 S CB -0.227 62.978 63.200 0.008 0.000 0.844 64 S HN 0.171 nan 8.310 nan 0.000 0.459 65 Q N 2.127 121.930 119.800 0.005 0.000 2.170 65 Q HA -0.098 4.233 4.340 -0.015 0.000 0.203 65 Q C 1.733 177.734 176.000 0.002 0.000 0.976 65 Q CA 1.782 57.587 55.803 0.003 0.000 0.858 65 Q CB -0.512 28.227 28.738 0.001 0.000 0.907 65 Q HN 0.555 nan 8.270 nan 0.000 0.433 66 N N -0.684 118.017 118.700 0.002 0.000 2.135 66 N HA -0.152 4.579 4.740 -0.015 0.000 0.186 66 N C 1.608 177.119 175.510 0.002 0.000 1.027 66 N CA 1.599 54.650 53.050 0.001 0.000 0.849 66 N CB -0.030 38.458 38.487 0.001 0.000 1.002 66 N HN 0.328 nan 8.380 nan 0.000 0.425 67 Q N -0.640 119.162 119.800 0.002 0.000 2.170 67 Q HA -0.207 4.124 4.340 -0.015 0.000 0.203 67 Q C 1.863 177.864 176.000 0.002 0.000 0.976 67 Q CA 1.281 57.085 55.803 0.002 0.000 0.858 67 Q CB -0.117 28.623 28.738 0.003 0.000 0.907 67 Q HN 0.425 nan 8.270 nan 0.000 0.433 68 Q N 1.258 121.060 119.800 0.002 0.000 2.084 68 Q HA -0.180 4.151 4.340 -0.015 0.000 0.202 68 Q C 1.390 177.391 176.000 0.002 0.000 0.978 68 Q CA 1.680 57.485 55.803 0.002 0.000 0.844 68 Q CB 0.116 28.856 28.738 0.003 0.000 0.898 68 Q HN 0.403 nan 8.270 nan 0.000 0.426 69 E N -0.561 119.640 120.200 0.001 0.000 2.152 69 E HA -0.154 4.188 4.350 -0.015 0.000 0.192 69 E C 1.745 178.345 176.600 0.001 0.000 0.983 69 E CA 0.968 57.368 56.400 0.001 0.000 0.818 69 E CB -0.006 29.694 29.700 0.000 0.000 0.758 69 E HN 0.070 nan 8.360 nan 0.000 0.467 70 K N 1.039 121.439 120.400 0.001 0.000 2.217 70 K HA -0.020 4.291 4.320 -0.015 0.000 0.202 70 K C 1.487 178.088 176.600 0.001 0.000 1.051 70 K CA 0.762 57.049 56.287 0.001 0.000 0.952 70 K CB 0.164 32.664 32.500 0.001 0.000 0.736 70 K HN -0.012 nan 8.250 nan 0.000 0.453 71 N N 0.425 119.125 118.700 0.001 0.000 2.416 71 N HA -0.058 4.674 4.740 -0.015 0.000 0.177 71 N C 0.932 176.442 175.510 0.001 0.000 1.036 71 N CA 0.716 53.767 53.050 0.001 0.000 0.901 71 N CB 0.222 38.710 38.487 0.001 0.000 0.976 71 N HN 0.371 nan 8.380 nan 0.000 0.444 72 E N 0.737 120.938 120.200 0.001 0.000 2.285 72 E HA -0.137 4.205 4.350 -0.015 0.000 0.194 72 E C 1.936 178.537 176.600 0.000 0.000 0.997 72 E CA 0.508 56.908 56.400 0.001 0.000 0.845 72 E CB 0.135 29.835 29.700 0.001 0.000 0.782 72 E HN 0.560 nan 8.360 nan 0.000 0.491 73 Q N 0.625 120.425 119.800 0.000 0.000 2.200 73 Q HA -0.020 4.312 4.340 -0.015 0.000 0.197 73 Q C 1.644 177.644 176.000 0.000 0.000 0.953 73 Q CA 0.639 56.442 55.803 0.000 0.000 0.851 73 Q CB -0.022 28.716 28.738 -0.000 0.000 0.938 73 Q HN 0.132 nan 8.270 nan 0.000 0.488 74 E N 1.264 121.464 120.200 0.000 0.000 2.016 74 E HA 0.025 4.366 4.350 -0.015 0.000 0.190 74 E C 0.812 177.412 176.600 0.000 0.000 0.985 74 E CA 0.525 56.926 56.400 0.000 0.000 0.802 74 E CB 0.060 29.760 29.700 0.000 0.000 0.762 74 E HN 0.262 nan 8.360 nan 0.000 0.448 75 L N 0.000 121.223 121.223 0.000 0.000 2.949 75 L HA 0.000 4.331 4.340 -0.015 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 0.001 0.000 0.961 75 L HN 0.000 nan 8.230 nan 0.000 0.502