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 3ohd_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 9 N N 2.550 121.247 118.700 -0.006 0.000 2.294 9 N HA 0.242 4.982 4.740 0.000 0.000 0.248 9 N C -0.552 174.955 175.510 -0.005 0.000 1.300 9 N CA 0.157 53.203 53.050 -0.007 0.000 0.925 9 N CB 1.161 39.645 38.487 -0.005 0.000 1.188 9 N HN 0.038 nan 8.380 nan 0.000 0.512 10 L N 0.227 121.447 121.223 -0.005 0.000 2.408 10 L HA 0.092 4.432 4.340 0.000 0.000 0.260 10 L C -0.285 176.585 176.870 -0.000 0.000 1.305 10 L CA -0.070 54.768 54.840 -0.003 0.000 0.850 10 L CB 0.266 42.322 42.059 -0.005 0.000 1.004 10 L HN 0.579 nan 8.230 nan 0.000 0.506 11 S N 1.365 117.068 115.700 0.004 0.000 3.341 11 S HA -0.226 4.244 4.470 0.000 0.000 0.143 11 S C 1.701 176.308 174.600 0.012 0.000 0.318 11 S CA 0.944 59.149 58.200 0.009 0.000 1.385 11 S CB -0.558 62.648 63.200 0.010 0.000 0.650 11 S HN 0.720 nan 8.310 nan 0.000 0.215 12 A N 0.062 122.888 122.820 0.010 0.000 2.178 12 A HA 0.226 4.546 4.320 0.000 0.000 0.211 12 A C 1.765 179.368 177.584 0.031 0.000 1.157 12 A CA 0.219 52.266 52.037 0.016 0.000 0.780 12 A CB -0.215 18.790 19.000 0.007 0.000 0.828 12 A HN 0.482 nan 8.150 nan 0.000 0.476 13 L N 0.464 121.703 121.223 0.027 0.000 2.034 13 L HA -0.290 4.050 4.340 0.000 0.000 0.217 13 L C 2.386 179.305 176.870 0.083 0.000 1.077 13 L CA 2.403 57.275 54.840 0.053 0.000 0.769 13 L CB -0.759 41.321 42.059 0.035 0.000 0.890 13 L HN 0.532 nan 8.230 nan 0.000 0.435 14 K N -0.559 119.872 120.400 0.051 0.000 2.089 14 K HA -0.235 4.085 4.320 0.000 0.000 0.210 14 K C 2.377 179.008 176.600 0.051 0.000 1.048 14 K CA 1.390 57.702 56.287 0.043 0.000 0.926 14 K CB -0.113 32.403 32.500 0.027 0.000 0.714 14 K HN 0.043 nan 8.250 nan 0.000 0.448 15 R N 0.100 120.635 120.500 0.058 0.000 2.105 15 R HA -0.147 4.193 4.340 0.000 0.000 0.239 15 R C 2.333 178.689 176.300 0.093 0.000 1.135 15 R CA 1.730 57.866 56.100 0.060 0.000 0.967 15 R CB -0.942 29.389 30.300 0.053 0.000 0.861 15 R HN 0.595 nan 8.270 nan 0.000 0.442 16 H N 0.810 119.882 119.070 0.003 0.000 2.253 16 H HA -0.095 4.461 4.556 0.000 0.000 0.296 16 H C 2.031 177.361 175.328 0.002 0.000 1.074 16 H CA 1.914 57.963 56.048 0.002 0.000 1.263 16 H CB 0.214 29.977 29.762 0.002 0.000 1.363 16 H HN 0.093 nan 8.280 nan 0.000 0.489 17 R N 0.244 120.751 120.500 0.012 0.000 2.159 17 R HA -0.252 4.088 4.340 0.000 0.000 0.252 17 R C 2.617 178.879 176.300 -0.064 0.000 1.144 17 R CA 2.309 58.378 56.100 -0.051 0.000 0.961 17 R CB -0.392 29.911 30.300 0.004 0.000 0.877 17 R HN 0.625 nan 8.270 nan 0.000 0.444 18 Q N 0.010 119.794 119.800 -0.027 0.000 2.020 18 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 18 Q C 2.289 178.264 176.000 -0.042 0.000 0.982 18 Q CA 1.694 57.483 55.803 -0.023 0.000 0.838 18 Q CB -0.322 28.415 28.738 -0.001 0.000 0.899 18 Q HN 0.307 nan 8.270 nan 0.000 0.423 19 S N 0.856 116.527 115.700 -0.048 0.000 2.390 19 S HA -0.238 4.232 4.470 0.000 0.000 0.234 19 S C 1.918 176.460 174.600 -0.096 0.000 1.063 19 S CA 1.513 59.674 58.200 -0.064 0.000 1.108 19 S CB -0.390 62.768 63.200 -0.071 0.000 0.975 19 S HN 0.340 nan 8.310 nan 0.000 0.442 20 L N 0.627 121.756 121.223 -0.157 0.000 2.005 20 L HA -0.094 4.246 4.340 0.000 0.000 0.207 20 L C 2.806 179.630 176.870 -0.077 0.000 1.072 20 L CA 1.831 56.588 54.840 -0.138 0.000 0.744 20 L CB -0.711 41.241 42.059 -0.178 0.000 0.895 20 L HN 0.328 nan 8.230 nan 0.000 0.433 21 K N 0.038 120.400 120.400 -0.062 0.000 2.074 21 K HA -0.205 4.115 4.320 0.000 0.000 0.209 21 K C 2.247 178.828 176.600 -0.032 0.000 1.048 21 K CA 1.491 57.755 56.287 -0.039 0.000 0.926 21 K CB -0.187 32.296 32.500 -0.029 0.000 0.713 21 K HN 0.310 nan 8.250 nan 0.000 0.444 22 R N 0.458 120.939 120.500 -0.032 0.000 2.056 22 R HA -0.073 4.267 4.340 0.000 0.000 0.227 22 R C 2.500 178.786 176.300 -0.025 0.000 1.149 22 R CA 1.317 57.404 56.100 -0.023 0.000 0.937 22 R CB -0.430 29.860 30.300 -0.016 0.000 0.835 22 R HN 0.179 nan 8.270 nan 0.000 0.430 23 R N 1.357 121.839 120.500 -0.030 0.000 2.140 23 R HA -0.205 4.135 4.340 0.000 0.000 0.250 23 R C 2.244 178.529 176.300 -0.025 0.000 1.150 23 R CA 1.646 57.730 56.100 -0.026 0.000 0.966 23 R CB -0.531 29.749 30.300 -0.033 0.000 0.869 23 R HN 0.235 nan 8.270 nan 0.000 0.445 24 L N 1.264 122.469 121.223 -0.029 0.000 1.944 24 L HA -0.255 4.085 4.340 0.000 0.000 0.218 24 L C 2.389 179.247 176.870 -0.020 0.000 1.075 24 L CA 2.195 57.021 54.840 -0.024 0.000 0.767 24 L CB -1.118 40.926 42.059 -0.026 0.000 0.890 24 L HN 0.371 nan 8.230 nan 0.000 0.434 25 R N 0.143 120.631 120.500 -0.020 0.000 2.159 25 R HA -0.253 4.087 4.340 0.000 0.000 0.249 25 R C 1.948 178.237 176.300 -0.019 0.000 1.136 25 R CA 2.584 58.673 56.100 -0.018 0.000 0.951 25 R CB -0.396 29.893 30.300 -0.018 0.000 0.876 25 R HN 0.761 nan 8.270 nan 0.000 0.440 26 N N -0.273 118.416 118.700 -0.020 0.000 2.416 26 N HA -0.125 4.615 4.740 0.000 0.000 0.177 26 N C 1.549 177.048 175.510 -0.019 0.000 1.036 26 N CA 0.264 53.301 53.050 -0.021 0.000 0.901 26 N CB -0.092 38.382 38.487 -0.022 0.000 0.976 26 N HN 0.022 nan 8.380 nan 0.000 0.444 27 K N 2.156 122.546 120.400 -0.016 0.000 1.987 27 K HA -0.054 4.266 4.320 0.000 0.000 0.216 27 K C 2.143 178.735 176.600 -0.014 0.000 1.051 27 K CA 1.742 58.020 56.287 -0.014 0.000 0.942 27 K CB -0.887 31.605 32.500 -0.014 0.000 0.722 27 K HN 0.188 nan 8.250 nan 0.000 0.444 28 A N 2.202 125.013 122.820 -0.014 0.000 1.849 28 A HA -0.277 4.043 4.320 0.000 0.000 0.217 28 A C 2.070 179.645 177.584 -0.015 0.000 1.202 28 A CA 3.245 55.274 52.037 -0.014 0.000 0.629 28 A CB -0.816 18.175 19.000 -0.014 0.000 0.834 28 A HN 0.586 nan 8.150 nan 0.000 0.447 29 K N -1.302 119.087 120.400 -0.017 0.000 2.160 29 K HA -0.215 4.105 4.320 0.000 0.000 0.206 29 K C 1.905 178.494 176.600 -0.020 0.000 1.047 29 K CA 1.568 57.843 56.287 -0.019 0.000 0.930 29 K CB -0.173 32.312 32.500 -0.024 0.000 0.720 29 K HN 0.185 nan 8.250 nan 0.000 0.450 30 K N 1.638 122.027 120.400 -0.019 0.000 2.002 30 K HA -0.017 4.303 4.320 0.000 0.000 0.209 30 K C 2.173 178.765 176.600 -0.013 0.000 1.048 30 K CA 1.811 58.088 56.287 -0.017 0.000 0.930 30 K CB -0.606 31.885 32.500 -0.016 0.000 0.714 30 K HN 0.237 nan 8.250 nan 0.000 0.438 31 S N 0.995 116.688 115.700 -0.012 0.000 2.365 31 S HA -0.207 4.263 4.470 0.000 0.000 0.225 31 S C 2.089 176.683 174.600 -0.010 0.000 1.039 31 S CA 1.426 59.621 58.200 -0.009 0.000 1.033 31 S CB -0.604 62.591 63.200 -0.009 0.000 0.887 31 S HN 0.478 nan 8.310 nan 0.000 0.447 32 A N 2.455 125.269 122.820 -0.011 0.000 1.884 32 A HA -0.176 4.144 4.320 0.000 0.000 0.219 32 A C 2.037 179.615 177.584 -0.010 0.000 1.197 32 A CA 1.837 53.868 52.037 -0.010 0.000 0.637 32 A CB -0.932 18.061 19.000 -0.012 0.000 0.827 32 A HN 0.409 nan 8.150 nan 0.000 0.450 33 I N 0.062 120.624 120.570 -0.012 0.000 2.113 33 I HA -0.298 3.872 4.170 0.000 0.000 0.242 33 I C 2.259 178.370 176.117 -0.009 0.000 1.064 33 I CA 2.087 63.380 61.300 -0.012 0.000 1.320 33 I CB -1.610 36.381 38.000 -0.014 0.000 1.028 33 I HN 0.390 nan 8.210 nan 0.000 0.406 34 K N 0.572 120.967 120.400 -0.008 0.000 1.985 34 K HA -0.165 4.155 4.320 0.000 0.000 0.210 34 K C 2.144 178.741 176.600 -0.006 0.000 1.047 34 K CA 2.315 58.598 56.287 -0.007 0.000 0.932 34 K CB -0.665 31.831 32.500 -0.006 0.000 0.716 34 K HN 0.555 nan 8.250 nan 0.000 0.439 35 T N 0.945 115.496 114.554 -0.006 0.000 2.684 35 T HA -0.147 4.203 4.350 0.000 0.000 0.267 35 T C 1.934 176.632 174.700 -0.005 0.000 1.036 35 T CA 0.919 63.016 62.100 -0.005 0.000 1.148 35 T CB -0.340 68.525 68.868 -0.005 0.000 0.863 35 T HN -0.058 nan 8.240 nan 0.000 0.436 36 L N 1.569 122.788 121.223 -0.006 0.000 1.989 36 L HA -0.060 4.280 4.340 0.000 0.000 0.211 36 L C 3.081 179.948 176.870 -0.005 0.000 1.071 36 L CA 2.029 56.866 54.840 -0.005 0.000 0.749 36 L CB -1.728 40.328 42.059 -0.006 0.000 0.890 36 L HN 0.391 nan 8.230 nan 0.000 0.431 37 S N -0.480 115.216 115.700 -0.005 0.000 2.387 37 S HA -0.218 4.252 4.470 0.000 0.000 0.230 37 S C 1.931 176.528 174.600 -0.003 0.000 1.035 37 S CA 1.311 59.508 58.200 -0.004 0.000 1.014 37 S CB -0.109 63.088 63.200 -0.005 0.000 0.836 37 S HN 0.390 nan 8.310 nan 0.000 0.466 38 K N 1.081 121.479 120.400 -0.004 0.000 2.001 38 K HA -0.006 4.314 4.320 0.000 0.000 0.208 38 K C 2.295 178.894 176.600 -0.003 0.000 1.048 38 K CA 0.911 57.196 56.287 -0.003 0.000 0.932 38 K CB -0.192 32.306 32.500 -0.003 0.000 0.715 38 K HN 0.151 nan 8.250 nan 0.000 0.437 39 K N 0.526 120.924 120.400 -0.003 0.000 2.107 39 K HA -0.257 4.063 4.320 0.000 0.000 0.211 39 K C 2.031 178.630 176.600 -0.003 0.000 1.049 39 K CA 1.600 57.886 56.287 -0.003 0.000 0.927 39 K CB -0.156 32.342 32.500 -0.003 0.000 0.714 39 K HN 0.184 nan 8.250 nan 0.000 0.452 40 A N 1.809 124.628 122.820 -0.003 0.000 1.824 40 A HA -0.176 4.144 4.320 0.000 0.000 0.215 40 A C 2.076 179.659 177.584 -0.002 0.000 1.209 40 A CA 1.825 53.861 52.037 -0.002 0.000 0.614 40 A CB -0.933 18.066 19.000 -0.003 0.000 0.852 40 A HN 0.436 nan 8.150 nan 0.000 0.447 41 I N -1.691 118.878 120.570 -0.002 0.000 2.236 41 I HA -0.347 3.823 4.170 0.000 0.000 0.249 41 I C 2.456 178.573 176.117 -0.001 0.000 1.102 41 I CA 2.478 63.777 61.300 -0.002 0.000 1.365 41 I CB -0.990 37.010 38.000 -0.001 0.000 1.051 41 I HN 0.431 nan 8.210 nan 0.000 0.420 42 Q N 2.296 122.095 119.800 -0.002 0.000 2.002 42 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 42 Q C 2.188 178.188 176.000 -0.001 0.000 0.988 42 Q CA 2.116 57.918 55.803 -0.001 0.000 0.843 42 Q CB -0.699 28.038 28.738 -0.002 0.000 0.908 42 Q HN 0.667 nan 8.270 nan 0.000 0.420 43 L N -0.120 121.102 121.223 -0.002 0.000 2.265 43 L HA -0.125 4.215 4.340 0.000 0.000 0.215 43 L C 2.304 179.173 176.870 -0.001 0.000 1.117 43 L CA 0.877 55.716 54.840 -0.001 0.000 0.782 43 L CB -0.784 41.274 42.059 -0.002 0.000 0.914 43 L HN 0.336 nan 8.230 nan 0.000 0.441 44 A N -0.501 122.318 122.820 -0.001 0.000 1.898 44 A HA -0.188 4.132 4.320 0.000 0.000 0.214 44 A C 2.315 179.898 177.584 -0.001 0.000 1.183 44 A CA 1.040 53.076 52.037 -0.001 0.000 0.622 44 A CB -0.423 18.577 19.000 -0.001 0.000 0.824 44 A HN 0.389 nan 8.150 nan 0.000 0.444 45 Q N 0.205 120.004 119.800 -0.001 0.000 2.167 45 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 45 Q C 1.542 177.542 176.000 -0.001 0.000 0.970 45 Q CA 1.771 57.574 55.803 -0.001 0.000 0.855 45 Q CB -0.203 28.535 28.738 -0.001 0.000 0.911 45 Q HN 0.769 nan 8.270 nan 0.000 0.438 46 E N -0.352 119.847 120.200 -0.001 0.000 2.516 46 E HA 0.006 4.356 4.350 0.000 0.000 0.199 46 E C 0.015 176.614 176.600 -0.001 0.000 1.069 46 E CA 0.386 56.785 56.400 -0.001 0.000 0.876 46 E CB -0.449 29.250 29.700 -0.001 0.000 0.843 46 E HN 0.569 nan 8.360 nan 0.000 0.530 47 G N 2.024 110.824 108.800 -0.001 0.000 2.374 47 G HA2 -0.263 3.697 3.960 0.000 0.000 0.289 47 G HA3 -0.263 3.697 3.960 0.000 0.000 0.289 47 G C -0.038 174.862 174.900 -0.001 0.000 1.004 47 G CA 0.709 45.809 45.100 -0.001 0.000 1.292 47 G HN 0.115 nan 8.290 nan 0.000 0.502 48 K N -0.504 119.895 120.400 -0.001 0.000 1.950 48 K HA 0.944 5.264 4.320 0.000 0.000 0.259 48 K C 0.984 177.583 176.600 -0.001 0.000 1.013 48 K CA 0.021 56.307 56.287 -0.001 0.000 1.147 48 K CB 0.688 33.188 32.500 -0.001 0.000 2.115 48 K HN 0.981 nan 8.250 nan 0.000 0.877 49 A N 0.399 123.218 122.820 -0.001 0.000 1.497 49 A HA 0.024 4.344 4.320 0.000 0.000 0.153 49 A C 1.551 179.135 177.584 -0.001 0.000 1.527 49 A CA 0.600 52.636 52.037 -0.001 0.000 2.655 49 A CB -0.518 18.482 19.000 -0.001 0.000 2.828 49 A HN 0.635 nan 8.150 nan 0.000 1.298 50 E N 1.085 121.284 120.200 -0.001 0.000 2.085 50 E HA -0.254 4.096 4.350 0.000 0.000 0.194 50 E C 1.398 177.998 176.600 -0.001 0.000 0.994 50 E CA 1.662 58.062 56.400 -0.001 0.000 0.801 50 E CB -0.633 29.066 29.700 -0.001 0.000 0.743 50 E HN 0.706 nan 8.360 nan 0.000 0.453 51 E N 1.634 121.833 120.200 -0.001 0.000 2.021 51 E HA -0.292 4.058 4.350 0.000 0.000 0.200 51 E C 2.336 178.935 176.600 -0.002 0.000 1.015 51 E CA 1.309 57.708 56.400 -0.002 0.000 0.824 51 E CB -0.443 29.256 29.700 -0.001 0.000 0.762 51 E HN 0.421 nan 8.360 nan 0.000 0.454 52 A N 2.000 124.819 122.820 -0.002 0.000 1.863 52 A HA -0.261 4.059 4.320 0.000 0.000 0.218 52 A C 2.411 179.994 177.584 -0.002 0.000 1.233 52 A CA 2.165 54.201 52.037 -0.002 0.000 0.655 52 A CB -1.239 17.760 19.000 -0.001 0.000 0.839 52 A HN 0.200 nan 8.150 nan 0.000 0.454 53 L N -0.625 120.597 121.223 -0.002 0.000 1.990 53 L HA -0.285 4.056 4.340 0.000 0.000 0.213 53 L C 2.653 179.522 176.870 -0.002 0.000 1.072 53 L CA 2.242 57.081 54.840 -0.002 0.000 0.755 53 L CB -0.743 41.315 42.059 -0.001 0.000 0.889 53 L HN 0.537 nan 8.230 nan 0.000 0.432 54 K N 0.346 120.745 120.400 -0.002 0.000 2.077 54 K HA -0.264 4.056 4.320 0.000 0.000 0.213 54 K C 2.106 178.705 176.600 -0.003 0.000 1.051 54 K CA 1.884 58.170 56.287 -0.002 0.000 0.929 54 K CB -0.061 32.438 32.500 -0.002 0.000 0.715 54 K HN 0.170 nan 8.250 nan 0.000 0.451 55 I N 1.231 121.799 120.570 -0.003 0.000 2.110 55 I HA -0.301 3.869 4.170 0.000 0.000 0.236 55 I C 2.619 178.734 176.117 -0.003 0.000 1.068 55 I CA 1.221 62.519 61.300 -0.003 0.000 1.333 55 I CB -1.258 36.740 38.000 -0.003 0.000 1.054 55 I HN 0.394 nan 8.210 nan 0.000 0.402 56 M N 0.144 119.742 119.600 -0.003 0.000 2.270 56 M HA -0.370 4.110 4.480 0.000 0.000 0.254 56 M C 2.485 178.783 176.300 -0.003 0.000 1.072 56 M CA 2.222 57.520 55.300 -0.003 0.000 1.077 56 M CB -0.605 31.994 32.600 -0.002 0.000 1.288 56 M HN 0.158 nan 8.290 nan 0.000 0.424 57 R N 0.254 120.753 120.500 -0.003 0.000 2.122 57 R HA -0.248 4.092 4.340 0.000 0.000 0.236 57 R C 2.038 178.336 176.300 -0.004 0.000 1.129 57 R CA 2.615 58.714 56.100 -0.003 0.000 0.925 57 R CB -0.490 29.808 30.300 -0.003 0.000 0.850 57 R HN 0.155 nan 8.270 nan 0.000 0.431 58 K N 0.086 120.484 120.400 -0.004 0.000 2.286 58 K HA -0.090 4.230 4.320 0.000 0.000 0.203 58 K C 1.423 178.019 176.600 -0.006 0.000 1.045 58 K CA 1.627 57.911 56.287 -0.005 0.000 0.935 58 K CB -0.332 32.165 32.500 -0.005 0.000 0.737 58 K HN 0.343 nan 8.250 nan 0.000 0.460 59 A N 0.616 123.433 122.820 -0.006 0.000 1.823 59 A HA -0.131 4.189 4.320 0.000 0.000 0.214 59 A C 2.077 179.656 177.584 -0.008 0.000 1.225 59 A CA 1.482 53.515 52.037 -0.007 0.000 0.604 59 A CB -1.017 17.980 19.000 -0.006 0.000 0.878 59 A HN 0.528 nan 8.150 nan 0.000 0.450 60 E N -0.184 120.012 120.200 -0.006 0.000 2.110 60 E HA -0.331 4.019 4.350 0.000 0.000 0.225 60 E C 2.159 178.755 176.600 -0.008 0.000 1.063 60 E CA 2.379 58.775 56.400 -0.006 0.000 0.906 60 E CB -0.432 29.266 29.700 -0.004 0.000 0.795 60 E HN 0.505 nan 8.360 nan 0.000 0.479 61 S N -0.428 115.268 115.700 -0.007 0.000 2.378 61 S HA -0.233 4.237 4.470 0.000 0.000 0.229 61 S C 2.054 176.647 174.600 -0.012 0.000 1.052 61 S CA 1.798 59.993 58.200 -0.008 0.000 1.084 61 S CB -0.495 62.701 63.200 -0.007 0.000 0.950 61 S HN 0.408 nan 8.310 nan 0.000 0.440 62 L N 0.725 121.941 121.223 -0.012 0.000 2.017 62 L HA -0.092 4.248 4.340 0.000 0.000 0.208 62 L C 2.385 179.242 176.870 -0.020 0.000 1.073 62 L CA 1.457 56.287 54.840 -0.015 0.000 0.745 62 L CB -0.421 41.630 42.059 -0.014 0.000 0.894 62 L HN 0.428 nan 8.230 nan 0.000 0.432 63 I N -0.226 120.333 120.570 -0.018 0.000 2.087 63 I HA -0.415 3.755 4.170 0.000 0.000 0.240 63 I C 2.081 178.180 176.117 -0.030 0.000 1.054 63 I CA 1.866 63.153 61.300 -0.022 0.000 1.311 63 I CB -0.561 37.430 38.000 -0.015 0.000 1.024 63 I HN 0.376 nan 8.210 nan 0.000 0.402 64 D N 0.746 121.132 120.400 -0.023 0.000 2.218 64 D HA -0.161 4.479 4.640 0.000 0.000 0.204 64 D C 1.969 178.249 176.300 -0.034 0.000 0.976 64 D CA 1.069 55.054 54.000 -0.024 0.000 0.853 64 D CB -0.118 40.675 40.800 -0.012 0.000 0.939 64 D HN 0.448 nan 8.370 nan 0.000 0.481 65 K N 0.601 120.982 120.400 -0.031 0.000 2.442 65 K HA 0.003 4.323 4.320 0.000 0.000 0.198 65 K C 1.903 178.471 176.600 -0.052 0.000 1.042 65 K CA 0.444 56.711 56.287 -0.034 0.000 0.958 65 K CB 0.228 32.714 32.500 -0.024 0.000 0.766 65 K HN 0.017 nan 8.250 nan 0.000 0.474 66 A N 1.236 124.017 122.820 -0.065 0.000 1.943 66 A HA 0.138 4.458 4.320 0.000 0.000 0.213 66 A C 2.328 179.811 177.584 -0.169 0.000 1.181 66 A CA 0.968 52.949 52.037 -0.093 0.000 0.653 66 A CB -0.272 18.683 19.000 -0.075 0.000 0.833 66 A HN 0.236 nan 8.150 nan 0.000 0.451 67 A N 0.672 123.398 122.820 -0.158 0.000 1.978 67 A HA -0.180 4.140 4.320 0.000 0.000 0.220 67 A C 2.045 179.449 177.584 -0.299 0.000 1.170 67 A CA 1.790 53.685 52.037 -0.236 0.000 0.636 67 A CB -0.442 18.510 19.000 -0.081 0.000 0.810 67 A HN 0.546 nan 8.150 nan 0.000 0.448 68 K N -0.265 120.055 120.400 -0.134 0.000 2.020 68 K HA -0.088 4.232 4.320 0.000 0.000 0.212 68 K C 1.507 178.069 176.600 -0.064 0.000 1.050 68 K CA 1.008 57.266 56.287 -0.048 0.000 0.929 68 K CB -0.594 31.892 32.500 -0.023 0.000 0.714 68 K HN 0.459 nan 8.250 nan 0.000 0.443 69 G N 0.186 108.909 108.800 -0.129 0.000 2.508 69 G HA2 0.027 3.987 3.960 0.000 0.000 0.278 69 G HA3 0.027 3.987 3.960 0.000 0.000 0.278 69 G C 0.141 174.975 174.900 -0.110 0.000 1.389 69 G CA -0.524 44.532 45.100 -0.075 0.000 1.050 69 G HN 0.098 nan 8.290 nan 0.000 0.522 70 S N -0.591 115.111 115.700 0.002 0.000 2.803 70 S HA 0.118 4.588 4.470 0.000 0.000 0.228 70 S C 1.526 176.127 174.600 0.002 0.000 0.953 70 S CA 0.146 58.389 58.200 0.071 0.000 0.983 70 S CB -0.074 63.169 63.200 0.071 0.000 0.784 70 S HN 0.528 nan 8.310 nan 0.000 0.498 71 T N 1.885 116.379 114.554 -0.100 0.000 3.356 71 T HA 0.298 4.648 4.350 0.000 0.000 0.220 71 T C 0.730 175.381 174.700 -0.082 0.000 0.963 71 T CA 0.276 62.329 62.100 -0.079 0.000 1.540 71 T CB 0.000 68.815 68.868 -0.089 0.000 1.320 71 T HN 0.171 nan 8.240 nan 0.000 0.448 72 L N 0.235 121.372 121.223 -0.144 0.000 2.416 72 L HA 0.492 4.832 4.340 0.000 0.000 0.263 72 L C 0.364 177.106 176.870 -0.213 0.000 1.065 72 L CA -0.692 54.086 54.840 -0.103 0.000 0.798 72 L CB 0.972 42.987 42.059 -0.073 0.000 1.267 72 L HN 0.488 nan 8.230 nan 0.000 0.467 73 H N -0.854 118.216 119.070 -0.000 0.000 3.868 73 H HA 0.242 4.798 4.556 0.000 0.000 0.349 73 H C -0.422 174.906 175.328 -0.000 0.000 1.536 73 H CA -0.596 55.452 56.048 -0.000 0.000 1.130 73 H CB 0.693 30.455 29.762 -0.000 0.000 1.578 73 H HN 0.374 nan 8.280 nan 0.000 0.809 74 K N 0.536 121.054 120.400 0.196 0.000 2.396 74 K HA -0.272 4.048 4.320 0.000 0.000 0.113 74 K C 0.533 177.169 176.600 0.060 0.000 1.338 74 K CA 1.543 57.881 56.287 0.084 0.000 0.695 74 K CB -1.282 31.251 32.500 0.055 0.000 0.482 74 K HN 0.686 nan 8.250 nan 0.000 1.033 75 N N 1.857 120.581 118.700 0.039 0.000 2.485 75 N HA 0.094 4.834 4.740 0.000 0.000 0.199 75 N C 1.256 176.780 175.510 0.025 0.000 1.236 75 N CA 0.570 53.636 53.050 0.026 0.000 0.852 75 N CB 0.046 38.544 38.487 0.018 0.000 1.018 75 N HN 0.499 nan 8.380 nan 0.000 0.457 76 A N 1.857 124.697 122.820 0.033 0.000 1.838 76 A HA 0.143 4.463 4.320 0.000 0.000 0.215 76 A C 2.430 180.020 177.584 0.010 0.000 1.273 76 A CA 1.253 53.303 52.037 0.022 0.000 0.602 76 A CB -1.069 17.947 19.000 0.027 0.000 0.934 76 A HN 0.262 nan 8.150 nan 0.000 0.461 77 A N -0.073 122.750 122.820 0.005 0.000 1.896 77 A HA -0.081 4.239 4.320 0.000 0.000 0.220 77 A C 2.558 180.144 177.584 0.003 0.000 1.206 77 A CA 3.382 55.417 52.037 -0.004 0.000 0.647 77 A CB -1.478 17.517 19.000 -0.009 0.000 0.828 77 A HN 1.462 nan 8.150 nan 0.000 0.455 78 A N -0.695 122.132 122.820 0.011 0.000 1.909 78 A HA -0.321 3.999 4.320 0.000 0.000 0.221 78 A C 2.285 179.874 177.584 0.007 0.000 1.223 78 A CA 2.546 54.590 52.037 0.011 0.000 0.658 78 A CB -0.601 18.408 19.000 0.015 0.000 0.831 78 A HN 0.628 nan 8.150 nan 0.000 0.462 79 R N -1.225 119.280 120.500 0.008 0.000 2.062 79 R HA -0.101 4.239 4.340 0.000 0.000 0.229 79 R C 2.518 178.820 176.300 0.003 0.000 1.128 79 R CA 1.004 57.108 56.100 0.006 0.000 0.960 79 R CB -0.193 30.111 30.300 0.007 0.000 0.855 79 R HN 0.456 nan 8.270 nan 0.000 0.432 80 R N 1.176 121.677 120.500 0.001 0.000 2.122 80 R HA -0.198 4.142 4.340 0.000 0.000 0.236 80 R C 2.157 178.457 176.300 -0.001 0.000 1.129 80 R CA 2.020 58.120 56.100 -0.001 0.000 0.925 80 R CB -0.726 29.572 30.300 -0.004 0.000 0.850 80 R HN 0.272 nan 8.270 nan 0.000 0.431 81 K N 0.925 121.325 120.400 -0.001 0.000 2.000 81 K HA -0.180 4.140 4.320 0.000 0.000 0.218 81 K C 2.305 178.905 176.600 0.001 0.000 1.053 81 K CA 2.375 58.662 56.287 -0.000 0.000 0.946 81 K CB -0.493 32.007 32.500 0.000 0.000 0.723 81 K HN 0.326 nan 8.250 nan 0.000 0.446 82 S N 1.083 116.784 115.700 0.002 0.000 2.400 82 S HA -0.257 4.213 4.470 0.000 0.000 0.234 82 S C 1.955 176.556 174.600 0.002 0.000 1.049 82 S CA 1.556 59.757 58.200 0.002 0.000 1.039 82 S CB -0.416 62.786 63.200 0.003 0.000 0.856 82 S HN 0.280 nan 8.310 nan 0.000 0.465 83 R N -0.036 120.465 120.500 0.001 0.000 2.128 83 R HA 0.308 4.648 4.340 0.000 0.000 0.211 83 R C 2.438 178.738 176.300 0.000 0.000 1.067 83 R CA 0.510 56.611 56.100 0.001 0.000 1.010 83 R CB -0.502 29.798 30.300 0.001 0.000 0.922 83 R HN 0.303 nan 8.270 nan 0.000 0.457 84 L N 2.157 123.380 121.223 -0.000 0.000 1.932 84 L HA -0.217 4.123 4.340 0.000 0.000 0.217 84 L C 2.376 179.245 176.870 -0.001 0.000 1.077 84 L CA 2.220 57.059 54.840 -0.001 0.000 0.765 84 L CB -0.777 41.281 42.059 -0.002 0.000 0.888 84 L HN 0.245 nan 8.230 nan 0.000 0.433 85 M N -0.993 118.606 119.600 -0.001 0.000 2.149 85 M HA -0.238 4.242 4.480 0.000 0.000 0.261 85 M C 2.319 178.619 176.300 -0.000 0.000 1.064 85 M CA 1.979 57.279 55.300 -0.001 0.000 1.102 85 M CB -1.034 31.566 32.600 -0.000 0.000 1.369 85 M HN 0.228 nan 8.290 nan 0.000 0.408 86 R N 1.248 121.748 120.500 0.000 0.000 2.134 86 R HA -0.248 4.092 4.340 0.000 0.000 0.248 86 R C 2.233 178.533 176.300 0.000 0.000 1.143 86 R CA 2.591 58.691 56.100 0.000 0.000 0.957 86 R CB -0.261 30.040 30.300 0.001 0.000 0.867 86 R HN 0.365 nan 8.270 nan 0.000 0.441 87 K N -0.125 120.275 120.400 -0.000 0.000 2.062 87 K HA -0.038 4.282 4.320 0.000 0.000 0.205 87 K C 1.911 178.511 176.600 -0.000 0.000 1.051 87 K CA 1.430 57.717 56.287 -0.000 0.000 0.941 87 K CB -0.183 32.317 32.500 -0.000 0.000 0.719 87 K HN 0.101 nan 8.250 nan 0.000 0.440 88 V N 1.188 121.102 119.914 -0.001 0.000 2.252 88 V HA -0.303 3.817 4.120 0.000 0.000 0.249 88 V C 2.563 178.656 176.094 -0.001 0.000 1.056 88 V CA 2.392 64.692 62.300 -0.001 0.000 1.022 88 V CB -0.592 31.230 31.823 -0.001 0.000 0.641 88 V HN 0.406 nan 8.190 nan 0.000 0.445 89 R N 0.058 120.558 120.500 -0.000 0.000 2.080 89 R HA -0.200 4.140 4.340 0.000 0.000 0.236 89 R C 2.173 178.473 176.300 -0.000 0.000 1.137 89 R CA 1.835 57.935 56.100 -0.000 0.000 0.943 89 R CB -0.281 30.019 30.300 -0.000 0.000 0.846 89 R HN 0.582 nan 8.270 nan 0.000 0.431 90 Q N -0.125 119.675 119.800 -0.000 0.000 2.452 90 Q HA -0.018 4.322 4.340 0.000 0.000 0.214 90 Q C 1.125 177.125 176.000 -0.000 0.000 0.966 90 Q CA 0.315 56.118 55.803 -0.000 0.000 0.964 90 Q CB 0.308 29.046 28.738 0.000 0.000 0.992 90 Q HN 0.455 nan 8.270 nan 0.000 0.517 91 L N -1.869 119.354 121.223 -0.000 0.000 2.713 91 L HA 0.068 4.408 4.340 0.000 0.000 0.223 91 L C 1.473 178.343 176.870 -0.000 0.000 1.040 91 L CA 0.120 54.960 54.840 -0.000 0.000 0.894 91 L CB 0.205 42.263 42.059 -0.000 0.000 1.361 91 L HN 0.194 nan 8.230 nan 0.000 0.490 92 L N 1.099 122.322 121.223 -0.000 0.000 2.362 92 L HA -0.128 4.213 4.340 0.000 0.000 0.219 92 L C 2.131 179.000 176.870 -0.000 0.000 1.134 92 L CA 0.632 55.472 54.840 -0.000 0.000 0.807 92 L CB -0.302 41.756 42.059 -0.000 0.000 0.927 92 L HN 0.344 nan 8.230 nan 0.000 0.447 93 E N 1.350 121.550 120.200 -0.000 0.000 2.461 93 E HA -0.099 4.251 4.350 0.000 0.000 0.196 93 E C 0.795 177.395 176.600 -0.000 0.000 1.129 93 E CA 0.553 56.953 56.400 -0.000 0.000 0.902 93 E CB 0.027 29.727 29.700 -0.000 0.000 0.963 93 E HN 0.309 nan 8.360 nan 0.000 0.503 94 A N 0.338 123.158 122.820 -0.000 0.000 2.988 94 A HA 0.666 4.986 4.320 0.000 0.000 0.288 94 A C 1.184 178.767 177.584 -0.000 0.000 1.385 94 A CA 0.412 52.449 52.037 -0.000 0.000 1.001 94 A CB -0.458 18.542 19.000 -0.000 0.000 1.071 94 A HN 0.651 nan 8.150 nan 0.000 0.608 95 A N -1.573 121.247 122.820 -0.000 0.000 3.269 95 A HA -0.155 4.165 4.320 0.000 0.000 0.213 95 A C 2.361 179.945 177.584 -0.000 0.000 0.724 95 A CA 1.106 53.143 52.037 -0.000 0.000 1.874 95 A CB -2.128 16.872 19.000 -0.000 0.000 0.916 95 A HN 1.836 nan 8.150 nan 0.000 0.648 96 G N 0.245 109.045 108.800 -0.000 0.000 2.624 96 G HA2 0.283 4.243 3.960 0.000 0.000 0.221 96 G HA3 0.283 4.243 3.960 0.000 0.000 0.221 96 G C 1.454 176.354 174.900 -0.000 0.000 1.169 96 G CA 2.916 48.016 45.100 -0.000 0.000 0.771 96 G HN 2.818 nan 8.290 nan 0.000 0.598 97 A N -1.173 121.647 122.820 -0.000 0.000 2.416 97 A HA 0.104 4.424 4.320 0.000 0.000 0.679 97 A C -1.762 175.822 177.584 -0.000 0.000 0.152 97 A CA 0.349 52.386 52.037 -0.000 0.000 0.074 97 A CB -1.209 17.791 19.000 -0.000 0.000 3.935 97 A HN 0.302 nan 8.150 nan 0.000 0.542 98 P HA 0.112 nan 4.420 nan 0.000 0.229 98 P C 1.115 178.415 177.300 -0.000 0.000 1.597 98 P CA 0.217 63.317 63.100 -0.000 0.000 1.030 98 P CB -0.228 31.472 31.700 -0.000 0.000 1.897 99 L N -0.645 120.578 121.223 -0.000 0.000 2.191 99 L HA -0.110 4.230 4.340 0.000 0.000 0.212 99 L C 0.858 177.727 176.870 -0.000 0.000 1.103 99 L CA 1.062 55.902 54.840 -0.000 0.000 0.769 99 L CB -0.265 41.793 42.059 -0.000 0.000 0.908 99 L HN 0.154 nan 8.230 nan 0.000 0.438 100 I N 0.463 121.032 120.570 -0.001 0.000 2.442 100 I HA 0.189 4.359 4.170 0.000 0.000 0.279 100 I C 0.953 177.070 176.117 -0.001 0.000 1.081 100 I CA -0.323 60.976 61.300 -0.001 0.000 1.197 100 I CB 0.733 38.732 38.000 -0.001 0.000 1.394 100 I HN -0.110 nan 8.210 nan 0.000 0.488 101 G N 4.730 113.530 108.800 -0.001 0.000 2.477 101 G HA2 0.183 4.143 3.960 0.000 0.000 0.290 101 G HA3 0.183 4.143 3.960 0.000 0.000 0.290 101 G C 0.683 175.583 174.900 -0.001 0.000 0.700 101 G CA 0.474 45.574 45.100 -0.000 0.000 1.304 101 G HN 0.705 nan 8.290 nan 0.000 0.289 102 G N 1.260 110.060 108.800 -0.001 0.000 2.702 102 G HA2 0.522 4.482 3.960 0.000 0.000 0.254 102 G HA3 0.522 4.482 3.960 0.000 0.000 0.254 102 G C 1.422 176.322 174.900 -0.001 0.000 1.380 102 G CA 0.149 45.249 45.100 -0.001 0.000 1.042 102 G HN 0.767 nan 8.290 nan 0.000 0.557 103 G N -0.749 108.050 108.800 -0.001 0.000 2.545 103 G HA2 -0.177 3.783 3.960 0.000 0.000 0.222 103 G HA3 -0.177 3.783 3.960 0.000 0.000 0.222 103 G C 0.897 175.797 174.900 -0.000 0.000 1.126 103 G CA 0.560 45.660 45.100 -0.001 0.000 0.754 103 G HN 0.434 nan 8.290 nan 0.000 0.583 104 L N 2.095 123.318 121.223 -0.000 0.000 2.367 104 L HA 0.377 4.717 4.340 0.000 0.000 0.275 104 L C 0.496 177.366 176.870 -0.000 0.000 1.129 104 L CA -0.578 54.261 54.840 -0.000 0.000 0.839 104 L CB 1.066 43.125 42.059 -0.000 0.000 1.133 104 L HN 0.170 nan 8.230 nan 0.000 0.453 105 S N 4.405 120.105 115.700 0.000 0.000 2.489 105 S HA 0.662 5.132 4.470 0.000 0.000 0.277 105 S C 0.219 174.819 174.600 0.000 0.000 1.230 105 S CA -0.703 57.497 58.200 0.000 0.000 1.053 105 S CB 1.434 64.634 63.200 0.001 0.000 0.955 105 S HN 0.811 nan 8.310 nan 0.000 0.488 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486