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 2d8d_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERIQALRKEV DRVNREILRL LSERGRLVQE IGRLQTELGL PHYDPKREEE DATA SEQUENCE MLAYLTAENP GPFPDETIRK LFKEIFKASL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 4 R N 0.116 120.615 120.500 -0.001 0.000 2.075 4 R HA 0.147 4.492 4.340 0.008 0.000 0.232 4 R C 2.305 178.604 176.300 -0.002 0.000 1.126 4 R CA 1.876 57.975 56.100 -0.002 0.000 0.963 4 R CB -0.366 29.932 30.300 -0.002 0.000 0.858 4 R HN 0.386 nan 8.270 nan 0.000 0.435 5 I N 0.775 121.344 120.570 -0.001 0.000 2.252 5 I HA -0.287 3.888 4.170 0.008 0.000 0.245 5 I C 2.785 178.902 176.117 0.000 0.000 1.102 5 I CA 1.234 62.533 61.300 -0.001 0.000 1.385 5 I CB -0.306 37.693 38.000 -0.001 0.000 1.064 5 I HN 0.289 nan 8.210 nan 0.000 0.414 6 Q N 1.162 120.963 119.800 0.000 0.000 2.084 6 Q HA -0.233 4.111 4.340 0.008 0.000 0.202 6 Q C 2.309 178.309 176.000 0.001 0.000 0.978 6 Q CA 1.968 57.772 55.803 0.001 0.000 0.844 6 Q CB -0.061 28.677 28.738 0.001 0.000 0.898 6 Q HN 0.543 nan 8.270 nan 0.000 0.426 7 A N 0.649 123.469 122.820 0.001 0.000 1.898 7 A HA -0.140 4.185 4.320 0.008 0.000 0.216 7 A C 2.032 179.617 177.584 0.001 0.000 1.181 7 A CA 1.141 53.178 52.037 0.001 0.000 0.620 7 A CB -0.667 18.334 19.000 0.000 0.000 0.819 7 A HN 0.447 nan 8.150 nan 0.000 0.442 8 L N -1.097 120.126 121.223 0.000 0.000 2.083 8 L HA -0.158 4.187 4.340 0.008 0.000 0.209 8 L C 2.810 179.681 176.870 0.002 0.000 1.083 8 L CA 1.176 56.016 54.840 0.000 0.000 0.752 8 L CB -0.408 41.650 42.059 -0.002 0.000 0.899 8 L HN 0.346 nan 8.230 nan 0.000 0.433 9 R N -0.017 120.485 120.500 0.003 0.000 2.120 9 R HA -0.151 4.194 4.340 0.008 0.000 0.234 9 R C 2.261 178.564 176.300 0.005 0.000 1.123 9 R CA 1.073 57.176 56.100 0.004 0.000 0.975 9 R CB -0.135 30.167 30.300 0.004 0.000 0.866 9 R HN 0.333 nan 8.270 nan 0.000 0.446 10 K N 0.292 120.695 120.400 0.004 0.000 2.097 10 K HA -0.121 4.204 4.320 0.008 0.000 0.205 10 K C 1.889 178.492 176.600 0.006 0.000 1.050 10 K CA 0.993 57.283 56.287 0.005 0.000 0.938 10 K CB 0.132 32.634 32.500 0.004 0.000 0.718 10 K HN 0.091 nan 8.250 nan 0.000 0.442 11 E N 0.466 120.669 120.200 0.006 0.000 2.106 11 E HA -0.124 4.231 4.350 0.008 0.000 0.192 11 E C 2.110 178.716 176.600 0.010 0.000 0.984 11 E CA 0.784 57.188 56.400 0.007 0.000 0.806 11 E CB -0.185 29.518 29.700 0.006 0.000 0.750 11 E HN 0.052 nan 8.360 nan 0.000 0.458 12 V N 2.222 122.142 119.914 0.010 0.000 2.407 12 V HA -0.226 3.898 4.120 0.008 0.000 0.248 12 V C 1.802 177.904 176.094 0.013 0.000 1.055 12 V CA 1.841 64.149 62.300 0.014 0.000 1.049 12 V CB -0.439 31.392 31.823 0.014 0.000 0.662 12 V HN 0.116 nan 8.190 nan 0.000 0.455 13 D N -0.117 120.289 120.400 0.009 0.000 2.104 13 D HA -0.198 4.446 4.640 0.008 0.000 0.194 13 D C 2.308 178.614 176.300 0.009 0.000 0.994 13 D CA 1.381 55.386 54.000 0.008 0.000 0.830 13 D CB -0.259 40.544 40.800 0.006 0.000 0.959 13 D HN 0.228 nan 8.370 nan 0.000 0.452 14 R N 0.870 121.376 120.500 0.010 0.000 2.083 14 R HA -0.094 4.250 4.340 0.008 0.000 0.237 14 R C 2.140 178.448 176.300 0.014 0.000 1.137 14 R CA 1.018 57.124 56.100 0.011 0.000 0.951 14 R CB -0.773 29.533 30.300 0.011 0.000 0.851 14 R HN 0.047 nan 8.270 nan 0.000 0.434 15 V N 1.353 121.277 119.914 0.016 0.000 2.427 15 V HA -0.217 3.907 4.120 0.008 0.000 0.248 15 V C 1.848 177.953 176.094 0.018 0.000 1.051 15 V CA 1.973 64.285 62.300 0.021 0.000 1.048 15 V CB -0.683 31.156 31.823 0.027 0.000 0.666 15 V HN 0.374 nan 8.190 nan 0.000 0.456 16 N N 0.550 119.258 118.700 0.014 0.000 2.069 16 N HA -0.169 4.576 4.740 0.008 0.000 0.191 16 N C 1.983 177.497 175.510 0.006 0.000 1.031 16 N CA 1.538 54.593 53.050 0.008 0.000 0.852 16 N CB -0.357 38.133 38.487 0.005 0.000 1.018 16 N HN 0.467 nan 8.380 nan 0.000 0.423 17 R N 0.847 121.352 120.500 0.008 0.000 2.115 17 R HA -0.011 4.334 4.340 0.008 0.000 0.230 17 R C 1.948 178.255 176.300 0.011 0.000 1.111 17 R CA 0.890 56.995 56.100 0.008 0.000 0.976 17 R CB -0.087 30.218 30.300 0.008 0.000 0.870 17 R HN 0.432 nan 8.270 nan 0.000 0.445 18 E N 0.545 120.754 120.200 0.014 0.000 2.072 18 E HA -0.153 4.202 4.350 0.008 0.000 0.191 18 E C 1.990 178.602 176.600 0.020 0.000 0.985 18 E CA 0.962 57.373 56.400 0.019 0.000 0.801 18 E CB -0.027 29.687 29.700 0.024 0.000 0.750 18 E HN 0.327 nan 8.360 nan 0.000 0.452 19 I N 0.857 121.435 120.570 0.014 0.000 2.226 19 I HA -0.256 3.919 4.170 0.008 0.000 0.245 19 I C 2.480 178.599 176.117 0.002 0.000 1.100 19 I CA 0.484 61.788 61.300 0.006 0.000 1.374 19 I CB -0.145 37.850 38.000 -0.009 0.000 1.057 19 I HN 0.148 nan 8.210 nan 0.000 0.413 20 L N 1.179 122.403 121.223 0.001 0.000 2.042 20 L HA -0.220 4.125 4.340 0.008 0.000 0.210 20 L C 2.632 179.508 176.870 0.010 0.000 1.076 20 L CA 1.824 56.665 54.840 0.001 0.000 0.749 20 L CB -0.702 41.358 42.059 0.001 0.000 0.893 20 L HN 0.113 nan 8.230 nan 0.000 0.432 21 R N -0.990 119.519 120.500 0.015 0.000 2.073 21 R HA -0.135 4.209 4.340 0.008 0.000 0.234 21 R C 2.133 178.450 176.300 0.027 0.000 1.134 21 R CA 1.500 57.611 56.100 0.020 0.000 0.952 21 R CB -0.214 30.098 30.300 0.020 0.000 0.850 21 R HN 0.368 nan 8.270 nan 0.000 0.433 22 L N 0.951 122.194 121.223 0.032 0.000 2.093 22 L HA -0.132 4.213 4.340 0.008 0.000 0.208 22 L C 2.382 179.283 176.870 0.052 0.000 1.085 22 L CA 1.383 56.251 54.840 0.047 0.000 0.755 22 L CB -0.929 41.164 42.059 0.057 0.000 0.904 22 L HN 0.355 nan 8.230 nan 0.000 0.435 23 L N -0.942 120.302 121.223 0.035 0.000 2.046 23 L HA -0.207 4.137 4.340 0.008 0.000 0.208 23 L C 2.610 179.505 176.870 0.041 0.000 1.077 23 L CA 1.043 55.904 54.840 0.035 0.000 0.747 23 L CB -0.421 41.641 42.059 0.005 0.000 0.896 23 L HN 0.209 nan 8.230 nan 0.000 0.432 24 S N -0.664 115.055 115.700 0.031 0.000 2.368 24 S HA -0.233 4.241 4.470 0.008 0.000 0.225 24 S C 1.858 176.480 174.600 0.036 0.000 1.030 24 S CA 1.428 59.645 58.200 0.030 0.000 0.999 24 S CB -0.183 63.030 63.200 0.022 0.000 0.844 24 S HN 0.446 nan 8.310 nan 0.000 0.459 25 E N 1.407 121.631 120.200 0.039 0.000 2.077 25 E HA -0.184 4.170 4.350 0.008 0.000 0.193 25 E C 2.291 178.921 176.600 0.050 0.000 0.989 25 E CA 0.837 57.262 56.400 0.041 0.000 0.800 25 E CB -0.079 29.646 29.700 0.042 0.000 0.746 25 E HN 0.336 nan 8.360 nan 0.000 0.452 26 R N -0.249 120.291 120.500 0.067 0.000 2.096 26 R HA -0.112 4.233 4.340 0.008 0.000 0.235 26 R C 2.365 178.707 176.300 0.071 0.000 1.127 26 R CA 1.477 57.627 56.100 0.084 0.000 0.968 26 R CB -0.510 29.865 30.300 0.125 0.000 0.861 26 R HN 0.294 nan 8.270 nan 0.000 0.440 27 G N 0.547 109.384 108.800 0.063 0.000 2.418 27 G HA2 -0.260 3.705 3.960 0.008 0.000 0.217 27 G HA3 -0.260 3.705 3.960 0.008 0.000 0.217 27 G C 1.384 176.310 174.900 0.043 0.000 1.158 27 G CA 0.528 45.661 45.100 0.054 0.000 0.771 27 G HN 0.312 nan 8.290 nan 0.000 0.545 28 R N -0.203 120.319 120.500 0.037 0.000 2.081 28 R HA 0.059 4.404 4.340 0.008 0.000 0.235 28 R C 2.643 178.958 176.300 0.026 0.000 1.131 28 R CA 0.899 57.017 56.100 0.029 0.000 0.960 28 R CB -0.509 29.806 30.300 0.025 0.000 0.856 28 R HN 0.337 nan 8.270 nan 0.000 0.436 29 L N 0.218 121.458 121.223 0.028 0.000 2.017 29 L HA -0.169 4.176 4.340 0.008 0.000 0.208 29 L C 2.432 179.309 176.870 0.012 0.000 1.073 29 L CA 1.022 55.874 54.840 0.020 0.000 0.745 29 L CB -0.472 41.602 42.059 0.026 0.000 0.894 29 L HN 0.011 nan 8.230 nan 0.000 0.432 30 V N -0.496 119.431 119.914 0.022 0.000 2.407 30 V HA -0.304 3.821 4.120 0.008 0.000 0.248 30 V C 2.450 178.554 176.094 0.017 0.000 1.055 30 V CA 1.664 63.973 62.300 0.015 0.000 1.049 30 V CB -0.573 31.271 31.823 0.036 0.000 0.662 30 V HN 0.501 nan 8.190 nan 0.000 0.455 31 Q N -0.445 119.372 119.800 0.029 0.000 2.084 31 Q HA -0.262 4.083 4.340 0.008 0.000 0.202 31 Q C 2.356 178.367 176.000 0.019 0.000 0.978 31 Q CA 1.791 57.615 55.803 0.035 0.000 0.844 31 Q CB -0.179 28.580 28.738 0.036 0.000 0.898 31 Q HN 0.598 nan 8.270 nan 0.000 0.426 32 E N 1.179 121.384 120.200 0.008 0.000 2.077 32 E HA -0.145 4.210 4.350 0.008 0.000 0.193 32 E C 1.668 178.253 176.600 -0.024 0.000 0.989 32 E CA 1.096 57.495 56.400 -0.002 0.000 0.800 32 E CB -0.216 29.483 29.700 -0.001 0.000 0.746 32 E HN 0.337 nan 8.360 nan 0.000 0.452 33 I N 0.013 120.560 120.570 -0.039 0.000 2.226 33 I HA -0.209 3.966 4.170 0.008 0.000 0.245 33 I C 2.343 178.373 176.117 -0.145 0.000 1.100 33 I CA 1.292 62.545 61.300 -0.078 0.000 1.374 33 I CB -0.622 37.330 38.000 -0.079 0.000 1.057 33 I HN 0.276 nan 8.210 nan 0.000 0.413 34 G N 0.554 109.268 108.800 -0.143 0.000 2.442 34 G HA2 -0.232 3.733 3.960 0.008 0.000 0.219 34 G HA3 -0.232 3.733 3.960 0.008 0.000 0.219 34 G C 1.811 176.656 174.900 -0.091 0.000 1.141 34 G CA 0.443 45.385 45.100 -0.263 0.000 0.763 34 G HN 0.301 nan 8.290 nan 0.000 0.554 35 R N -0.364 120.136 120.500 -0.001 0.000 2.096 35 R HA 0.092 4.437 4.340 0.008 0.000 0.235 35 R C 2.594 178.896 176.300 0.003 0.000 1.127 35 R CA 0.780 56.899 56.100 0.033 0.000 0.968 35 R CB -0.365 29.950 30.300 0.026 0.000 0.861 35 R HN 0.348 nan 8.270 nan 0.000 0.440 36 L N 0.425 121.626 121.223 -0.036 0.000 2.072 36 L HA -0.171 4.174 4.340 0.008 0.000 0.205 36 L C 2.460 179.301 176.870 -0.049 0.000 1.079 36 L CA 1.323 56.142 54.840 -0.036 0.000 0.752 36 L CB -0.395 41.638 42.059 -0.042 0.000 0.906 36 L HN 0.211 nan 8.230 nan 0.000 0.436 37 Q N -0.593 119.134 119.800 -0.122 0.000 2.084 37 Q HA -0.184 4.161 4.340 0.008 0.000 0.202 37 Q C 2.187 178.194 176.000 0.011 0.000 0.978 37 Q CA 2.071 57.795 55.803 -0.132 0.000 0.844 37 Q CB -0.296 28.217 28.738 -0.376 0.000 0.898 37 Q HN 0.457 nan 8.270 nan 0.000 0.426 38 T N 0.902 115.520 114.554 0.108 0.000 2.708 38 T HA -0.215 4.140 4.350 0.008 0.000 0.266 38 T C 1.652 176.405 174.700 0.088 0.000 1.037 38 T CA 1.477 63.698 62.100 0.202 0.000 1.146 38 T CB -0.228 68.765 68.868 0.209 0.000 0.865 38 T HN 0.377 nan 8.240 nan 0.000 0.435 39 E N 0.624 120.855 120.200 0.052 0.000 2.085 39 E HA -0.107 4.247 4.350 0.008 0.000 0.194 39 E C 1.731 178.345 176.600 0.024 0.000 0.994 39 E CA 0.912 57.330 56.400 0.030 0.000 0.801 39 E CB -0.153 29.558 29.700 0.018 0.000 0.743 39 E HN 0.456 nan 8.360 nan 0.000 0.453 40 L N -0.393 120.840 121.223 0.018 0.000 2.591 40 L HA 0.182 4.527 4.340 0.008 0.000 0.228 40 L C 1.260 178.142 176.870 0.020 0.000 1.133 40 L CA 0.327 55.174 54.840 0.012 0.000 0.880 40 L CB 0.113 42.172 42.059 -0.001 0.000 1.033 40 L HN 0.342 nan 8.230 nan 0.000 0.450 41 G N 1.018 109.841 108.800 0.037 0.000 2.221 41 G HA2 -0.271 3.694 3.960 0.008 0.000 0.265 41 G HA3 -0.271 3.694 3.960 0.008 0.000 0.265 41 G C 0.004 174.932 174.900 0.048 0.000 1.041 41 G CA 0.040 45.166 45.100 0.044 0.000 0.807 41 G HN 0.266 nan 8.290 nan 0.000 0.502 42 L N 0.676 121.930 121.223 0.053 0.000 2.344 42 L HA 0.585 4.929 4.340 0.008 0.000 0.272 42 L C -1.360 175.573 176.870 0.104 0.000 1.035 42 L CA -2.487 52.380 54.840 0.044 0.000 0.807 42 L CB 1.412 43.471 42.059 -0.000 0.000 1.237 42 L HN -0.038 nan 8.230 nan 0.000 0.442 43 P HA 0.107 nan 4.420 nan 0.000 0.272 43 P C -0.633 176.783 177.300 0.193 0.000 1.223 43 P CA -0.120 63.077 63.100 0.162 0.000 0.784 43 P CB 1.242 32.998 31.700 0.094 0.000 0.923 44 H N 0.083 119.187 119.070 0.056 0.000 2.361 44 H HA 0.065 4.625 4.556 0.007 0.000 0.308 44 H C 0.221 175.609 175.328 0.100 0.000 1.053 44 H CA 0.665 56.750 56.048 0.061 0.000 1.377 44 H CB -0.906 28.895 29.762 0.065 0.000 1.434 44 H HN 0.382 nan 8.280 nan 0.000 0.548 45 Y N 2.425 122.804 120.300 0.132 0.000 2.537 45 Y HA 0.193 4.747 4.550 0.006 0.000 0.339 45 Y C -0.456 175.462 175.900 0.029 0.000 1.066 45 Y CA -0.760 57.376 58.100 0.060 0.000 1.357 45 Y CB 0.168 38.655 38.460 0.045 0.000 1.175 45 Y HN 0.106 nan 8.280 nan 0.000 0.525 46 D N 9.467 129.661 120.400 -0.342 0.000 2.400 46 D HA 0.230 4.875 4.640 0.008 0.000 0.272 46 D C -2.058 173.975 176.300 -0.445 0.000 1.220 46 D CA -1.917 51.872 54.000 -0.351 0.000 0.897 46 D CB 1.369 42.065 40.800 -0.173 0.000 1.134 46 D HN 0.332 nan 8.370 nan 0.000 0.507 47 P HA -0.167 nan 4.420 nan 0.000 0.218 47 P C 1.192 178.375 177.300 -0.195 0.000 1.148 47 P CA 0.665 63.524 63.100 -0.403 0.000 0.822 47 P CB 0.673 32.148 31.700 -0.375 0.000 0.784 48 K N 0.117 120.412 120.400 -0.175 0.000 2.057 48 K HA -0.112 4.213 4.320 0.008 0.000 0.206 48 K C 2.287 178.826 176.600 -0.102 0.000 1.050 48 K CA 1.063 57.286 56.287 -0.107 0.000 0.935 48 K CB -0.725 31.722 32.500 -0.088 0.000 0.715 48 K HN 0.048 nan 8.250 nan 0.000 0.439 49 R N 2.117 122.538 120.500 -0.130 0.000 2.096 49 R HA -0.082 4.262 4.340 0.008 0.000 0.235 49 R C 1.765 177.963 176.300 -0.170 0.000 1.127 49 R CA 1.640 57.662 56.100 -0.129 0.000 0.968 49 R CB -0.293 29.922 30.300 -0.141 0.000 0.861 49 R HN 0.289 nan 8.270 nan 0.000 0.440 50 E N 0.030 120.117 120.200 -0.189 0.000 2.077 50 E HA -0.160 4.195 4.350 0.008 0.000 0.193 50 E C 1.762 178.347 176.600 -0.025 0.000 0.989 50 E CA 1.131 57.423 56.400 -0.179 0.000 0.800 50 E CB -0.027 29.644 29.700 -0.048 0.000 0.746 50 E HN 0.345 nan 8.360 nan 0.000 0.452 51 E N 0.867 121.049 120.200 -0.030 0.000 2.153 51 E HA -0.180 4.175 4.350 0.008 0.000 0.194 51 E C 1.852 178.422 176.600 -0.049 0.000 0.988 51 E CA 0.885 57.276 56.400 -0.015 0.000 0.811 51 E CB -0.034 29.654 29.700 -0.020 0.000 0.746 51 E HN 0.375 nan 8.360 nan 0.000 0.466 52 E N 0.173 120.335 120.200 -0.063 0.000 2.077 52 E HA -0.119 4.236 4.350 0.008 0.000 0.193 52 E C 2.174 178.686 176.600 -0.148 0.000 0.989 52 E CA 1.065 57.438 56.400 -0.046 0.000 0.800 52 E CB -0.096 29.599 29.700 -0.008 0.000 0.746 52 E HN 0.218 nan 8.360 nan 0.000 0.452 53 M N 0.351 119.806 119.600 -0.242 0.000 2.132 53 M HA -0.143 4.342 4.480 0.008 0.000 0.263 53 M C 2.313 178.200 176.300 -0.690 0.000 1.065 53 M CA 1.274 56.206 55.300 -0.613 0.000 1.122 53 M CB -0.256 32.147 32.600 -0.329 0.000 1.365 53 M HN 0.126 nan 8.290 nan 0.000 0.411 54 L N -0.097 120.991 121.223 -0.224 0.000 2.131 54 L HA -0.187 4.158 4.340 0.008 0.000 0.210 54 L C 2.854 179.583 176.870 -0.234 0.000 1.092 54 L CA 1.056 55.782 54.840 -0.190 0.000 0.759 54 L CB -0.953 41.092 42.059 -0.023 0.000 0.903 54 L HN 0.311 nan 8.230 nan 0.000 0.435 55 A N 0.562 123.265 122.820 -0.195 0.000 1.858 55 A HA -0.257 4.067 4.320 0.008 0.000 0.216 55 A C 2.162 179.704 177.584 -0.069 0.000 1.190 55 A CA 1.972 53.951 52.037 -0.097 0.000 0.617 55 A CB -1.015 17.966 19.000 -0.033 0.000 0.827 55 A HN 0.606 nan 8.150 nan 0.000 0.443 56 Y N -1.243 119.032 120.300 -0.042 0.000 2.373 56 Y HA 0.166 4.720 4.550 0.006 0.000 0.293 56 Y C 1.747 177.607 175.900 -0.067 0.000 1.129 56 Y CA 0.767 58.839 58.100 -0.047 0.000 1.226 56 Y CB -0.582 37.851 38.460 -0.046 0.000 1.000 56 Y HN 0.125 nan 8.280 nan 0.000 0.549 57 L N 0.314 121.378 121.223 -0.265 0.000 2.141 57 L HA -0.129 4.215 4.340 0.008 0.000 0.209 57 L C 2.351 179.171 176.870 -0.082 0.000 1.094 57 L CA 1.602 56.319 54.840 -0.204 0.000 0.763 57 L CB -0.695 41.016 42.059 -0.581 0.000 0.908 57 L HN 0.289 nan 8.230 nan 0.000 0.437 58 T N -0.150 114.355 114.554 -0.083 0.000 2.737 58 T HA -0.111 4.244 4.350 0.008 0.000 0.265 58 T C 2.042 176.750 174.700 0.015 0.000 1.038 58 T CA 1.275 63.362 62.100 -0.021 0.000 1.144 58 T CB -0.183 68.670 68.868 -0.025 0.000 0.866 58 T HN 0.417 nan 8.240 nan 0.000 0.434 59 A N 1.545 124.380 122.820 0.025 0.000 1.933 59 A HA -0.106 4.219 4.320 0.008 0.000 0.218 59 A C 2.048 179.661 177.584 0.049 0.000 1.175 59 A CA 1.460 53.521 52.037 0.041 0.000 0.628 59 A CB -0.437 18.596 19.000 0.053 0.000 0.814 59 A HN 0.569 nan 8.150 nan 0.000 0.444 60 E N -0.180 120.059 120.200 0.065 0.000 2.478 60 E HA -0.030 4.325 4.350 0.008 0.000 0.194 60 E C 0.116 176.755 176.600 0.065 0.000 1.045 60 E CA -0.365 56.075 56.400 0.067 0.000 0.868 60 E CB -0.092 29.663 29.700 0.091 0.000 0.885 60 E HN 0.536 nan 8.360 nan 0.000 0.505 61 N N 2.592 121.330 118.700 0.064 0.000 2.374 61 N HA -0.067 4.678 4.740 0.008 0.000 0.269 61 N C -1.483 174.069 175.510 0.071 0.000 1.310 61 N CA -0.572 52.526 53.050 0.081 0.000 0.877 61 N CB 0.769 39.306 38.487 0.082 0.000 1.096 61 N HN -0.009 nan 8.380 nan 0.000 0.484 62 P HA 0.227 nan 4.420 nan 0.000 0.261 62 P C 0.350 177.674 177.300 0.040 0.000 1.268 62 P CA 0.164 63.295 63.100 0.051 0.000 0.833 62 P CB 0.013 31.742 31.700 0.049 0.000 1.231 63 G N 2.493 111.329 108.800 0.059 0.000 2.757 63 G HA2 -0.154 3.810 3.960 0.008 0.000 0.638 63 G HA3 -0.154 3.810 3.960 0.008 0.000 0.638 63 G C -1.882 173.003 174.900 -0.025 0.000 1.344 63 G CA -0.140 44.976 45.100 0.027 0.000 0.855 63 G HN 0.079 nan 8.290 nan 0.000 0.537 64 P HA 0.152 nan 4.420 nan 0.000 0.241 64 P C 0.644 177.846 177.300 -0.163 0.000 1.191 64 P CA 0.436 63.425 63.100 -0.185 0.000 0.771 64 P CB 0.047 31.587 31.700 -0.268 0.000 0.929 65 F N 1.874 121.834 119.950 0.016 0.000 2.471 65 F HA 0.223 4.755 4.527 0.008 0.000 0.353 65 F C -1.510 174.300 175.800 0.017 0.000 1.113 65 F CA -2.310 55.699 58.000 0.014 0.000 1.262 65 F CB -0.319 38.691 39.000 0.016 0.000 1.146 65 F HN -0.160 nan 8.300 nan 0.000 0.578 66 P HA 0.056 nan 4.420 nan 0.000 0.274 66 P C -0.054 177.312 177.300 0.111 0.000 1.237 66 P CA -0.161 63.013 63.100 0.123 0.000 0.793 66 P CB 0.713 32.469 31.700 0.093 0.000 0.977 67 D N 0.757 121.202 120.400 0.074 0.000 2.133 67 D HA -0.200 4.445 4.640 0.008 0.000 0.195 67 D C 1.616 177.941 176.300 0.041 0.000 0.997 67 D CA 1.471 55.505 54.000 0.057 0.000 0.840 67 D CB -0.316 40.506 40.800 0.037 0.000 0.947 67 D HN 0.487 nan 8.370 nan 0.000 0.452 68 E N 0.077 120.297 120.200 0.033 0.000 2.118 68 E HA -0.131 4.224 4.350 0.008 0.000 0.195 68 E C 1.871 178.472 176.600 0.001 0.000 0.992 68 E CA 1.444 57.854 56.400 0.016 0.000 0.804 68 E CB -0.341 29.368 29.700 0.016 0.000 0.741 68 E HN 0.152 nan 8.360 nan 0.000 0.458 69 T N 0.818 115.377 114.554 0.008 0.000 2.812 69 T HA -0.058 4.297 4.350 0.008 0.000 0.264 69 T C 1.669 176.312 174.700 -0.095 0.000 1.042 69 T CA 1.015 63.084 62.100 -0.053 0.000 1.140 69 T CB -0.099 68.748 68.868 -0.034 0.000 0.870 69 T HN 0.106 nan 8.240 nan 0.000 0.445 70 I N 1.555 122.118 120.570 -0.011 0.000 2.226 70 I HA -0.096 4.079 4.170 0.008 0.000 0.245 70 I C 2.474 178.646 176.117 0.092 0.000 1.100 70 I CA 1.415 62.748 61.300 0.055 0.000 1.374 70 I CB -0.943 37.141 38.000 0.140 0.000 1.057 70 I HN 0.243 nan 8.210 nan 0.000 0.413 71 R N 0.634 121.154 120.500 0.033 0.000 2.081 71 R HA -0.143 4.202 4.340 0.008 0.000 0.235 71 R C 2.267 178.546 176.300 -0.035 0.000 1.131 71 R CA 1.119 57.223 56.100 0.006 0.000 0.960 71 R CB -0.188 30.109 30.300 -0.006 0.000 0.856 71 R HN 0.390 nan 8.270 nan 0.000 0.436 72 K N 0.636 121.002 120.400 -0.058 0.000 2.057 72 K HA -0.103 4.222 4.320 0.008 0.000 0.207 72 K C 2.170 178.680 176.600 -0.149 0.000 1.049 72 K CA 1.143 57.378 56.287 -0.088 0.000 0.931 72 K CB -0.163 32.288 32.500 -0.081 0.000 0.714 72 K HN 0.146 nan 8.250 nan 0.000 0.440 73 L N -0.254 120.846 121.223 -0.204 0.000 2.017 73 L HA -0.169 4.175 4.340 0.008 0.000 0.208 73 L C 2.313 178.922 176.870 -0.435 0.000 1.073 73 L CA 1.296 55.938 54.840 -0.330 0.000 0.745 73 L CB -0.403 41.393 42.059 -0.439 0.000 0.894 73 L HN 0.067 nan 8.230 nan 0.000 0.432 74 F N 0.274 119.989 119.950 -0.391 0.000 2.234 74 F HA -0.148 4.382 4.527 0.005 0.000 0.299 74 F C 2.485 177.713 175.800 -0.954 0.000 1.087 74 F CA 1.208 58.775 58.000 -0.721 0.000 1.340 74 F CB -0.290 38.256 39.000 -0.756 0.000 1.031 74 F HN -0.090 nan 8.300 nan 0.000 0.500 75 K N -0.103 120.082 120.400 -0.359 0.000 2.097 75 K HA -0.164 4.161 4.320 0.008 0.000 0.206 75 K C 1.967 178.497 176.600 -0.117 0.000 1.049 75 K CA 1.256 57.432 56.287 -0.185 0.000 0.933 75 K CB -0.116 32.352 32.500 -0.053 0.000 0.717 75 K HN 0.130 nan 8.250 nan 0.000 0.442 76 E N 0.809 120.914 120.200 -0.157 0.000 2.072 76 E HA -0.122 4.233 4.350 0.008 0.000 0.191 76 E C 2.034 178.584 176.600 -0.084 0.000 0.985 76 E CA 0.912 57.250 56.400 -0.104 0.000 0.801 76 E CB -0.128 29.495 29.700 -0.128 0.000 0.750 76 E HN 0.348 nan 8.360 nan 0.000 0.452 77 I N 0.534 120.999 120.570 -0.174 0.000 2.226 77 I HA -0.253 3.922 4.170 0.008 0.000 0.245 77 I C 2.095 178.320 176.117 0.180 0.000 1.100 77 I CA 0.885 62.144 61.300 -0.068 0.000 1.374 77 I CB -0.256 37.639 38.000 -0.174 0.000 1.057 77 I HN -0.014 nan 8.210 nan 0.000 0.413 78 F N 1.323 121.316 119.950 0.072 0.000 2.146 78 F HA -0.128 4.403 4.527 0.008 0.000 0.298 78 F C 2.447 178.292 175.800 0.075 0.000 1.096 78 F CA 1.031 59.083 58.000 0.087 0.000 1.275 78 F CB -1.177 37.883 39.000 0.099 0.000 1.008 78 F HN -0.023 nan 8.300 nan 0.000 0.480 79 K N 0.079 120.621 120.400 0.236 0.000 2.097 79 K HA -0.062 4.263 4.320 0.008 0.000 0.206 79 K C 2.190 178.845 176.600 0.092 0.000 1.049 79 K CA 1.146 57.516 56.287 0.138 0.000 0.933 79 K CB -0.403 32.144 32.500 0.078 0.000 0.717 79 K HN 0.176 nan 8.250 nan 0.000 0.442 80 A N 0.760 123.628 122.820 0.080 0.000 2.121 80 A HA -0.069 4.256 4.320 0.008 0.000 0.218 80 A C 1.850 179.476 177.584 0.070 0.000 1.154 80 A CA 1.311 53.380 52.037 0.053 0.000 0.679 80 A CB -0.131 18.887 19.000 0.031 0.000 0.795 80 A HN 0.128 nan 8.150 nan 0.000 0.458 81 S N -0.431 115.337 115.700 0.112 0.000 2.593 81 S HA 0.280 4.755 4.470 0.008 0.000 0.217 81 S C 0.688 175.347 174.600 0.097 0.000 0.966 81 S CA -0.192 58.074 58.200 0.109 0.000 0.914 81 S CB -0.271 63.014 63.200 0.143 0.000 0.776 81 S HN 0.462 nan 8.310 nan 0.000 0.523 82 L N 0.000 121.277 121.223 0.090 0.000 2.949 82 L HA 0.000 4.345 4.340 0.008 0.000 0.249 82 L CA 0.000 54.883 54.840 0.071 0.000 0.813 82 L CB 0.000 42.079 42.059 0.033 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502