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 3jw4_1_A DATA FIRST_RESID 9 DATA SEQUENCE DTPYSYLIRS IGXKLKTSAD ARLAELGLNS QQGRXIGYIY ENQESGIIQK DATA SEQUENCE DLAQFXXXXX XSITSXLQGL EKKGYIERRX XXXXXXXKNI YVLPKGAALV DATA SEQUENCE EEFNNIFLEV EESITKGLTK DEQKQLXSIL IKVNRS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.302 176.300 0.004 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 10 T N -1.174 113.388 114.554 0.013 0.000 3.514 10 T HA 0.419 4.768 4.350 -0.001 0.000 0.259 10 T C -1.901 172.846 174.700 0.078 0.000 1.466 10 T CA -0.997 61.139 62.100 0.061 0.000 1.562 10 T CB 1.531 70.445 68.868 0.077 0.000 0.924 10 T HN -0.211 nan 8.240 nan 0.000 0.678 11 P HA -0.099 nan 4.420 nan 0.000 0.217 11 P C 0.760 178.073 177.300 0.022 0.000 1.151 11 P CA 0.933 64.018 63.100 -0.025 0.000 0.828 11 P CB 0.010 31.600 31.700 -0.184 0.000 0.788 12 Y N 1.310 121.658 120.300 0.079 0.000 2.145 12 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 12 Y C 2.900 178.837 175.900 0.062 0.000 1.145 12 Y CA 1.797 59.934 58.100 0.062 0.000 1.148 12 Y CB -1.470 37.013 38.460 0.038 0.000 0.981 12 Y HN -0.043 nan 8.280 nan 0.000 0.507 13 S N -0.813 115.023 115.700 0.226 0.000 2.370 13 S HA -0.265 4.205 4.470 -0.001 0.000 0.226 13 S C 1.818 176.489 174.600 0.117 0.000 1.033 13 S CA 1.526 59.810 58.200 0.140 0.000 1.011 13 S CB -0.871 62.400 63.200 0.117 0.000 0.852 13 S HN 0.573 nan 8.310 nan 0.000 0.457 14 Y N 2.341 122.665 120.300 0.041 0.000 2.145 14 Y HA -0.102 4.448 4.550 -0.001 0.000 0.286 14 Y C 1.896 177.810 175.900 0.024 0.000 1.145 14 Y CA 1.305 59.418 58.100 0.021 0.000 1.148 14 Y CB -0.461 38.001 38.460 0.003 0.000 0.981 14 Y HN 0.126 nan 8.280 nan 0.000 0.507 15 L N -0.448 120.786 121.223 0.018 0.000 2.093 15 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 15 L C 2.412 179.232 176.870 -0.084 0.000 1.085 15 L CA 1.365 56.169 54.840 -0.061 0.000 0.755 15 L CB -0.523 41.579 42.059 0.072 0.000 0.904 15 L HN 0.273 nan 8.230 nan 0.000 0.435 16 I N -0.637 119.923 120.570 -0.016 0.000 2.226 16 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 16 I C 2.788 178.869 176.117 -0.059 0.000 1.100 16 I CA 1.233 62.526 61.300 -0.013 0.000 1.374 16 I CB -0.272 37.745 38.000 0.027 0.000 1.057 16 I HN 0.169 nan 8.210 nan 0.000 0.413 17 R N -0.105 120.338 120.500 -0.095 0.000 2.081 17 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 17 R C 2.564 178.771 176.300 -0.155 0.000 1.131 17 R CA 1.757 57.791 56.100 -0.108 0.000 0.960 17 R CB -0.455 29.781 30.300 -0.106 0.000 0.856 17 R HN 0.316 nan 8.270 nan 0.000 0.436 18 S N 0.726 116.257 115.700 -0.282 0.000 2.357 18 S HA -0.061 4.408 4.470 -0.001 0.000 0.221 18 S C 1.999 176.515 174.600 -0.140 0.000 1.031 18 S CA 0.783 58.814 58.200 -0.281 0.000 0.982 18 S CB -0.080 62.799 63.200 -0.535 0.000 0.853 18 S HN 0.190 nan 8.310 nan 0.000 0.458 19 I N 1.847 122.351 120.570 -0.111 0.000 2.226 19 I HA 0.000 4.170 4.170 -0.001 0.000 0.245 19 I C 1.904 178.006 176.117 -0.025 0.000 1.100 19 I CA 0.549 61.820 61.300 -0.047 0.000 1.374 19 I CB -1.132 36.853 38.000 -0.024 0.000 1.057 19 I HN 0.380 nan 8.210 nan 0.000 0.413 23 L N 1.583 122.842 121.223 0.060 0.000 2.456 23 L HA -0.068 4.272 4.340 -0.001 0.000 0.224 23 L C 1.415 178.396 176.870 0.185 0.000 1.148 23 L CA 1.378 56.287 54.840 0.115 0.000 0.825 23 L CB -0.192 41.941 42.059 0.124 0.000 0.937 23 L HN 0.112 nan 8.230 nan 0.000 0.450 24 K N -1.493 118.993 120.400 0.143 0.000 2.353 24 K HA 0.098 4.417 4.320 -0.001 0.000 0.195 24 K C 1.786 178.437 176.600 0.086 0.000 1.031 24 K CA 0.158 56.551 56.287 0.175 0.000 1.079 24 K CB 0.337 32.923 32.500 0.144 0.000 0.857 24 K HN 0.097 nan 8.250 nan 0.000 0.535 25 T N 0.764 115.341 114.554 0.039 0.000 2.701 25 T HA -0.122 4.227 4.350 -0.001 0.000 0.263 25 T C 1.984 176.673 174.700 -0.018 0.000 1.040 25 T CA 1.579 63.686 62.100 0.012 0.000 1.147 25 T CB -0.173 68.697 68.868 0.003 0.000 0.865 25 T HN 0.083 nan 8.240 nan 0.000 0.426 26 S N 1.397 117.059 115.700 -0.064 0.000 2.370 26 S HA -0.070 4.399 4.470 -0.001 0.000 0.226 26 S C 2.542 177.048 174.600 -0.157 0.000 1.033 26 S CA 1.038 59.163 58.200 -0.126 0.000 1.011 26 S CB -0.557 62.532 63.200 -0.185 0.000 0.852 26 S HN 0.592 nan 8.310 nan 0.000 0.457 27 A N 1.873 124.600 122.820 -0.156 0.000 1.898 27 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 27 A C 1.809 179.505 177.584 0.186 0.000 1.181 27 A CA 1.535 53.564 52.037 -0.013 0.000 0.620 27 A CB -0.604 18.434 19.000 0.064 0.000 0.819 27 A HN 0.341 nan 8.150 nan 0.000 0.442 28 D N 0.296 120.763 120.400 0.112 0.000 2.117 28 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 28 D C 2.219 178.562 176.300 0.072 0.000 0.987 28 D CA 1.523 55.581 54.000 0.098 0.000 0.829 28 D CB -0.435 40.405 40.800 0.067 0.000 0.961 28 D HN 0.419 nan 8.370 nan 0.000 0.460 29 A N 0.854 123.694 122.820 0.033 0.000 1.902 29 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 29 A C 2.209 179.806 177.584 0.023 0.000 1.181 29 A CA 1.756 53.802 52.037 0.014 0.000 0.623 29 A CB -0.392 18.599 19.000 -0.016 0.000 0.818 29 A HN 0.061 nan 8.150 nan 0.000 0.443 30 R N 0.008 120.514 120.500 0.009 0.000 2.075 30 R HA 0.019 4.358 4.340 -0.001 0.000 0.232 30 R C 1.918 178.321 176.300 0.172 0.000 1.126 30 R CA 1.463 57.573 56.100 0.017 0.000 0.963 30 R CB -0.864 29.314 30.300 -0.202 0.000 0.858 30 R HN 0.524 nan 8.270 nan 0.000 0.435 31 L N -0.226 121.163 121.223 0.276 0.000 2.013 31 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 31 L C 2.477 179.411 176.870 0.108 0.000 1.073 31 L CA 1.659 56.617 54.840 0.197 0.000 0.753 31 L CB -0.729 41.400 42.059 0.116 0.000 0.890 31 L HN 0.346 nan 8.230 nan 0.000 0.432 32 A N -0.097 122.771 122.820 0.081 0.000 1.877 32 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 32 A C 2.126 179.742 177.584 0.053 0.000 1.186 32 A CA 1.854 53.924 52.037 0.054 0.000 0.620 32 A CB -0.529 18.494 19.000 0.039 0.000 0.822 32 A HN 0.476 nan 8.150 nan 0.000 0.443 33 E N -0.255 119.976 120.200 0.052 0.000 2.160 33 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 33 E C 1.556 178.194 176.600 0.062 0.000 0.991 33 E CA 1.057 57.483 56.400 0.044 0.000 0.810 33 E CB -0.256 29.460 29.700 0.028 0.000 0.742 33 E HN 0.617 nan 8.360 nan 0.000 0.466 34 L N -0.334 120.944 121.223 0.092 0.000 2.599 34 L HA 0.114 4.453 4.340 -0.001 0.000 0.230 34 L C 1.229 178.167 176.870 0.114 0.000 1.141 34 L CA 0.240 55.153 54.840 0.123 0.000 0.877 34 L CB -0.143 42.023 42.059 0.178 0.000 1.009 34 L HN 0.283 nan 8.230 nan 0.000 0.447 35 G N 0.902 109.751 108.800 0.082 0.000 2.198 35 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 35 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 35 G C -0.004 174.937 174.900 0.069 0.000 1.025 35 G CA 0.187 45.328 45.100 0.068 0.000 0.769 35 G HN 0.280 nan 8.290 nan 0.000 0.507 36 L N -0.249 121.011 121.223 0.062 0.000 2.322 36 L HA 0.616 4.955 4.340 -0.001 0.000 0.269 36 L C 0.446 177.321 176.870 0.009 0.000 1.012 36 L CA -1.244 53.613 54.840 0.028 0.000 0.815 36 L CB 1.600 43.650 42.059 -0.014 0.000 1.295 36 L HN 0.360 nan 8.230 nan 0.000 0.438 37 N N -1.330 117.365 118.700 -0.009 0.000 2.502 37 N HA 0.287 5.026 4.740 -0.001 0.000 0.280 37 N C 0.354 175.838 175.510 -0.043 0.000 1.223 37 N CA -0.784 52.258 53.050 -0.014 0.000 0.966 37 N CB 0.784 39.267 38.487 -0.007 0.000 1.203 37 N HN 0.442 nan 8.380 nan 0.000 0.565 38 S N -0.853 114.827 115.700 -0.033 0.000 2.383 38 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 38 S C 1.479 176.047 174.600 -0.053 0.000 1.030 38 S CA 0.895 59.068 58.200 -0.045 0.000 1.002 38 S CB -0.398 62.792 63.200 -0.017 0.000 0.829 38 S HN 0.547 nan 8.310 nan 0.000 0.467 39 Q N 0.870 120.646 119.800 -0.040 0.000 2.167 39 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 39 Q C 2.289 178.264 176.000 -0.042 0.000 0.970 39 Q CA 1.094 56.875 55.803 -0.037 0.000 0.855 39 Q CB -0.179 28.542 28.738 -0.029 0.000 0.911 39 Q HN 0.675 nan 8.270 nan 0.000 0.438 40 Q N -0.930 118.838 119.800 -0.052 0.000 2.049 40 Q HA -0.088 4.251 4.340 -0.001 0.000 0.198 40 Q C 2.068 177.996 176.000 -0.121 0.000 0.971 40 Q CA 1.215 56.980 55.803 -0.063 0.000 0.833 40 Q CB -0.256 28.451 28.738 -0.051 0.000 0.896 40 Q HN 0.435 nan 8.270 nan 0.000 0.434 41 G N 0.967 109.660 108.800 -0.178 0.000 2.440 41 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 41 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 41 G C 1.045 175.840 174.900 -0.175 0.000 1.154 41 G CA 0.968 45.902 45.100 -0.277 0.000 0.767 41 G HN 0.390 nan 8.290 nan 0.000 0.552 45 G N 0.896 109.711 108.800 0.025 0.000 2.446 45 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 45 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 45 G C 1.386 176.372 174.900 0.143 0.000 1.168 45 G CA 1.476 46.623 45.100 0.079 0.000 0.771 45 G HN 0.372 nan 8.290 nan 0.000 0.551 46 Y N 1.223 121.529 120.300 0.009 0.000 2.145 46 Y HA -0.079 4.471 4.550 -0.001 0.000 0.286 46 Y C 2.666 178.536 175.900 -0.051 0.000 1.145 46 Y CA 1.416 59.489 58.100 -0.045 0.000 1.148 46 Y CB -0.145 38.281 38.460 -0.056 0.000 0.981 46 Y HN 0.188 nan 8.280 nan 0.000 0.507 47 I N -1.344 119.274 120.570 0.080 0.000 2.179 47 I HA -0.351 3.818 4.170 -0.001 0.000 0.242 47 I C 2.176 178.278 176.117 -0.024 0.000 1.088 47 I CA 1.761 63.057 61.300 -0.006 0.000 1.357 47 I CB -0.743 37.291 38.000 0.056 0.000 1.051 47 I HN 0.237 nan 8.210 nan 0.000 0.409 48 Y N 2.106 122.372 120.300 -0.056 0.000 2.151 48 Y HA -0.310 4.240 4.550 -0.001 0.000 0.284 48 Y C 2.529 178.379 175.900 -0.084 0.000 1.166 48 Y CA 1.793 59.870 58.100 -0.038 0.000 1.163 48 Y CB -0.144 38.310 38.460 -0.010 0.000 0.974 48 Y HN 0.137 nan 8.280 nan 0.000 0.511 49 E N -0.111 120.020 120.200 -0.116 0.000 2.150 49 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 49 E C 1.260 177.665 176.600 -0.324 0.000 0.985 49 E CA 1.204 57.459 56.400 -0.243 0.000 0.814 49 E CB -0.212 29.361 29.700 -0.211 0.000 0.752 49 E HN 0.651 nan 8.360 nan 0.000 0.466 50 N N 0.447 118.921 118.700 -0.377 0.000 2.181 50 N HA -0.027 4.712 4.740 -0.001 0.000 0.207 50 N C 1.680 177.023 175.510 -0.279 0.000 1.182 50 N CA 0.050 52.871 53.050 -0.381 0.000 0.893 50 N CB 0.506 38.633 38.487 -0.602 0.000 1.032 50 N HN 0.305 nan 8.380 nan 0.000 0.513 51 Q N 1.121 120.773 119.800 -0.245 0.000 2.226 51 Q HA -0.089 4.250 4.340 -0.001 0.000 0.204 51 Q C 0.834 176.759 176.000 -0.125 0.000 0.975 51 Q CA 1.321 56.977 55.803 -0.245 0.000 0.866 51 Q CB -0.118 28.509 28.738 -0.184 0.000 0.915 51 Q HN 0.132 nan 8.270 nan 0.000 0.440 52 E N 1.329 121.480 120.200 -0.083 0.000 2.047 52 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 52 E C 2.161 178.737 176.600 -0.041 0.000 0.987 52 E CA 1.534 57.920 56.400 -0.024 0.000 0.799 52 E CB -0.028 29.634 29.700 -0.064 0.000 0.752 52 E HN 0.317 nan 8.360 nan 0.000 0.449 53 S N -0.604 115.042 115.700 -0.090 0.000 2.370 53 S HA 0.006 4.475 4.470 -0.001 0.000 0.226 53 S C 0.898 175.451 174.600 -0.078 0.000 1.033 53 S CA 1.015 59.164 58.200 -0.085 0.000 1.011 53 S CB -0.358 62.773 63.200 -0.114 0.000 0.852 53 S HN 0.493 nan 8.310 nan 0.000 0.457 54 G N 1.361 110.088 108.800 -0.121 0.000 3.363 54 G HA2 0.088 4.048 3.960 -0.001 0.000 0.685 54 G HA3 0.088 4.048 3.960 -0.001 0.000 0.685 54 G C -0.881 173.927 174.900 -0.153 0.000 1.199 54 G CA -0.469 44.547 45.100 -0.141 0.000 0.946 54 G HN 0.556 nan 8.290 nan 0.000 0.558 55 I N 0.522 120.972 120.570 -0.201 0.000 2.582 55 I HA 0.841 5.010 4.170 -0.001 0.000 0.292 55 I C -0.425 175.627 176.117 -0.110 0.000 1.066 55 I CA -1.353 59.870 61.300 -0.129 0.000 1.053 55 I CB 2.206 40.139 38.000 -0.111 0.000 1.241 55 I HN 0.490 nan 8.210 nan 0.000 0.421 56 I N 3.373 123.914 120.570 -0.048 0.000 2.982 56 I HA 0.255 4.424 4.170 -0.001 0.000 0.312 56 I C 1.390 177.507 176.117 -0.001 0.000 1.041 56 I CA -0.586 60.697 61.300 -0.028 0.000 1.053 56 I CB 2.316 40.306 38.000 -0.016 0.000 1.248 56 I HN 0.755 nan 8.210 nan 0.000 0.471 57 Q N 1.642 121.444 119.800 0.004 0.000 2.152 57 Q HA -0.212 4.128 4.340 -0.001 0.000 0.206 57 Q C 1.659 177.670 176.000 0.019 0.000 0.985 57 Q CA 1.991 57.802 55.803 0.014 0.000 0.863 57 Q CB 0.159 28.905 28.738 0.013 0.000 0.904 57 Q HN 0.432 nan 8.270 nan 0.000 0.422 58 K N 0.242 120.652 120.400 0.017 0.000 2.032 58 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 58 K C 1.695 178.314 176.600 0.031 0.000 1.048 58 K CA 1.527 57.825 56.287 0.019 0.000 0.927 58 K CB -0.114 32.396 32.500 0.016 0.000 0.712 58 K HN 0.325 nan 8.250 nan 0.000 0.441 59 D N 0.909 121.333 120.400 0.041 0.000 2.149 59 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 59 D C 1.847 178.199 176.300 0.088 0.000 0.990 59 D CA 1.092 55.135 54.000 0.072 0.000 0.839 59 D CB -0.068 40.781 40.800 0.080 0.000 0.948 59 D HN 0.043 nan 8.370 nan 0.000 0.460 60 L N 0.984 122.247 121.223 0.066 0.000 2.156 60 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 60 L C 2.495 179.370 176.870 0.009 0.000 1.095 60 L CA 0.789 55.649 54.840 0.032 0.000 0.770 60 L CB -1.014 41.070 42.059 0.041 0.000 0.914 60 L HN -0.071 nan 8.230 nan 0.000 0.439 61 A N -0.201 122.628 122.820 0.015 0.000 1.940 61 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 61 A C 2.214 179.797 177.584 -0.003 0.000 1.176 61 A CA 1.868 53.906 52.037 0.002 0.000 0.631 61 A CB -0.450 18.553 19.000 0.005 0.000 0.814 61 A HN 0.646 nan 8.150 nan 0.000 0.446 62 Q N -2.622 117.190 119.800 0.020 0.000 2.376 62 Q HA 0.198 4.537 4.340 -0.001 0.000 0.206 62 Q C 0.988 177.006 176.000 0.030 0.000 0.921 62 Q CA -0.200 55.616 55.803 0.021 0.000 0.911 62 Q CB -0.237 28.523 28.738 0.037 0.000 1.032 62 Q HN 0.510 nan 8.270 nan 0.000 0.510 71 I N -0.399 120.173 120.570 0.003 0.000 2.852 71 I HA 0.184 4.353 4.170 -0.001 0.000 0.264 71 I C 1.744 177.869 176.117 0.014 0.000 1.179 71 I CA 0.911 62.215 61.300 0.008 0.000 1.480 71 I CB -0.908 37.096 38.000 0.006 0.000 1.111 71 I HN 0.530 nan 8.210 nan 0.000 0.441 72 T N 1.793 116.354 114.554 0.013 0.000 2.674 72 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 72 T C 1.387 176.098 174.700 0.018 0.000 1.039 72 T CA 1.743 63.853 62.100 0.016 0.000 1.150 72 T CB -0.298 68.578 68.868 0.013 0.000 0.864 72 T HN 0.735 nan 8.240 nan 0.000 0.427 76 Q N 0.913 120.736 119.800 0.038 0.000 2.050 76 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 76 Q C 2.046 178.070 176.000 0.040 0.000 0.980 76 Q CA 2.258 58.082 55.803 0.035 0.000 0.840 76 Q CB -0.270 28.484 28.738 0.027 0.000 0.898 76 Q HN 0.569 nan 8.270 nan 0.000 0.424 77 G N 0.642 109.468 108.800 0.043 0.000 2.446 77 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G C 1.325 176.272 174.900 0.079 0.000 1.168 77 G CA 0.809 45.940 45.100 0.052 0.000 0.771 77 G HN 0.227 nan 8.290 nan 0.000 0.551 78 L N -0.042 121.239 121.223 0.097 0.000 2.141 78 L HA -0.013 4.326 4.340 -0.001 0.000 0.209 78 L C 2.856 179.805 176.870 0.131 0.000 1.094 78 L CA 1.005 55.942 54.840 0.160 0.000 0.763 78 L CB -0.378 41.769 42.059 0.147 0.000 0.908 78 L HN 0.300 nan 8.230 nan 0.000 0.437 79 E N 0.254 120.503 120.200 0.081 0.000 2.077 79 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 79 E C 2.134 178.747 176.600 0.021 0.000 0.989 79 E CA 1.192 57.624 56.400 0.053 0.000 0.800 79 E CB 0.026 29.753 29.700 0.045 0.000 0.746 79 E HN 0.261 nan 8.360 nan 0.000 0.452 80 K N 1.205 121.617 120.400 0.020 0.000 2.097 80 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 80 K C 1.558 178.138 176.600 -0.034 0.000 1.049 80 K CA 1.139 57.426 56.287 -0.001 0.000 0.933 80 K CB 0.176 32.682 32.500 0.010 0.000 0.717 80 K HN -0.107 nan 8.250 nan 0.000 0.442 81 K N -0.949 119.427 120.400 -0.040 0.000 2.525 81 K HA 0.046 4.366 4.320 -0.001 0.000 0.192 81 K C 0.654 177.041 176.600 -0.354 0.000 1.029 81 K CA 0.595 56.788 56.287 -0.156 0.000 1.029 81 K CB 0.346 32.812 32.500 -0.057 0.000 0.814 81 K HN 0.429 nan 8.250 nan 0.000 0.503 82 G N 0.802 109.484 108.800 -0.196 0.000 2.143 82 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 82 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 82 G C 0.354 175.151 174.900 -0.172 0.000 0.991 82 G CA 0.252 45.245 45.100 -0.178 0.000 0.689 82 G HN 0.294 nan 8.290 nan 0.000 0.522 83 Y N -0.383 119.937 120.300 0.034 0.000 2.397 83 Y HA 0.397 4.946 4.550 -0.001 0.000 0.292 83 Y C 1.721 177.652 175.900 0.052 0.000 1.115 83 Y CA 0.210 58.333 58.100 0.038 0.000 1.208 83 Y CB 0.417 38.895 38.460 0.030 0.000 1.046 83 Y HN 0.260 nan 8.280 nan 0.000 0.552 84 I N 0.203 120.891 120.570 0.196 0.000 2.646 84 I HA 0.191 4.360 4.170 -0.001 0.000 0.299 84 I C -0.059 176.125 176.117 0.112 0.000 1.036 84 I CA -1.439 59.950 61.300 0.150 0.000 1.074 84 I CB 1.782 39.859 38.000 0.130 0.000 1.258 84 I HN -0.008 nan 8.210 nan 0.000 0.430 85 E N 4.515 124.789 120.200 0.123 0.000 2.338 85 E HA 0.237 4.586 4.350 -0.001 0.000 0.272 85 E C -0.375 176.281 176.600 0.093 0.000 1.029 85 E CA -0.549 55.913 56.400 0.104 0.000 0.872 85 E CB 0.990 30.770 29.700 0.133 0.000 1.015 85 E HN 0.382 nan 8.360 nan 0.000 0.417 86 R N 2.838 123.377 120.500 0.066 0.000 2.582 86 R HA 0.281 4.620 4.340 -0.001 0.000 0.271 86 R C 0.231 176.569 176.300 0.064 0.000 1.078 86 R CA 0.011 56.145 56.100 0.057 0.000 1.127 86 R CB 0.821 31.144 30.300 0.038 0.000 1.038 86 R HN 0.470 nan 8.270 nan 0.000 0.500 97 N N 1.479 120.198 118.700 0.032 0.000 2.415 97 N HA 0.287 5.026 4.740 -0.001 0.000 0.248 97 N C -0.251 175.148 175.510 -0.185 0.000 1.271 97 N CA 0.091 53.074 53.050 -0.112 0.000 0.913 97 N CB 0.408 38.794 38.487 -0.168 0.000 1.129 97 N HN 0.370 nan 8.380 nan 0.000 0.444 98 I N 1.708 122.052 120.570 -0.377 0.000 2.377 98 I HA 0.305 4.474 4.170 -0.001 0.000 0.293 98 I C -0.861 174.963 176.117 -0.487 0.000 0.987 98 I CA -0.543 60.610 61.300 -0.245 0.000 1.185 98 I CB 0.661 38.597 38.000 -0.108 0.000 1.341 98 I HN 0.326 nan 8.210 nan 0.000 0.455 99 Y N 4.396 124.716 120.300 0.033 0.000 2.492 99 Y HA 0.469 5.018 4.550 -0.002 0.000 0.346 99 Y C 0.020 175.959 175.900 0.066 0.000 0.997 99 Y CA -1.232 56.891 58.100 0.038 0.000 1.025 99 Y CB 1.763 40.239 38.460 0.026 0.000 1.263 99 Y HN 0.346 nan 8.280 nan 0.000 0.454 100 V N 1.703 121.757 119.914 0.235 0.000 2.924 100 V HA 0.406 4.525 4.120 -0.001 0.000 0.305 100 V C -0.147 176.067 176.094 0.201 0.000 1.073 100 V CA -0.721 61.707 62.300 0.212 0.000 1.098 100 V CB 0.618 32.580 31.823 0.231 0.000 1.000 100 V HN 0.715 nan 8.190 nan 0.000 0.484 101 L N 3.823 125.146 121.223 0.168 0.000 2.454 101 L HA 0.391 4.731 4.340 -0.001 0.000 0.256 101 L C -1.271 175.677 176.870 0.130 0.000 1.136 101 L CA -1.693 53.222 54.840 0.124 0.000 0.804 101 L CB 1.003 43.115 42.059 0.089 0.000 1.181 101 L HN 0.428 nan 8.230 nan 0.000 0.469 102 P HA -0.202 nan 4.420 nan 0.000 0.217 102 P C 1.242 178.602 177.300 0.098 0.000 1.148 102 P CA 1.284 64.439 63.100 0.093 0.000 0.828 102 P CB 0.141 31.877 31.700 0.061 0.000 0.783 103 K N -0.476 119.984 120.400 0.100 0.000 2.057 103 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 103 K C 2.186 178.941 176.600 0.258 0.000 1.049 103 K CA 1.778 58.144 56.287 0.132 0.000 0.931 103 K CB -0.959 31.564 32.500 0.038 0.000 0.714 103 K HN 0.090 nan 8.250 nan 0.000 0.440 104 G N 0.330 109.299 108.800 0.282 0.000 2.421 104 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 104 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 104 G C 1.566 176.482 174.900 0.027 0.000 1.171 104 G CA 0.895 46.128 45.100 0.221 0.000 0.775 104 G HN 0.434 nan 8.290 nan 0.000 0.543 105 A N 1.275 124.120 122.820 0.042 0.000 1.902 105 A HA 0.228 4.547 4.320 -0.001 0.000 0.217 105 A C 2.838 180.328 177.584 -0.157 0.000 1.181 105 A CA 2.362 54.319 52.037 -0.132 0.000 0.623 105 A CB -0.893 18.208 19.000 0.168 0.000 0.818 105 A HN 0.848 nan 8.150 nan 0.000 0.443 106 A N -0.577 122.239 122.820 -0.006 0.000 1.908 106 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 106 A C 2.159 179.754 177.584 0.019 0.000 1.181 106 A CA 1.819 53.865 52.037 0.016 0.000 0.627 106 A CB -0.632 18.402 19.000 0.057 0.000 0.818 106 A HN 0.669 nan 8.150 nan 0.000 0.445 107 L N -0.125 121.124 121.223 0.044 0.000 2.046 107 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 107 L C 2.416 179.333 176.870 0.078 0.000 1.077 107 L CA 1.873 56.762 54.840 0.082 0.000 0.747 107 L CB -0.391 41.665 42.059 -0.005 0.000 0.896 107 L HN 0.171 nan 8.230 nan 0.000 0.432 108 V N -0.321 119.523 119.914 -0.117 0.000 2.332 108 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 108 V C 2.455 178.520 176.094 -0.049 0.000 1.055 108 V CA 2.122 64.325 62.300 -0.161 0.000 1.038 108 V CB -0.746 30.749 31.823 -0.546 0.000 0.651 108 V HN 0.510 nan 8.190 nan 0.000 0.450 109 E N -0.210 119.936 120.200 -0.090 0.000 2.110 109 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 109 E C 2.288 178.903 176.600 0.026 0.000 0.988 109 E CA 1.295 57.687 56.400 -0.014 0.000 0.804 109 E CB -0.128 29.563 29.700 -0.015 0.000 0.745 109 E HN 0.716 nan 8.360 nan 0.000 0.458 110 E N 0.063 120.283 120.200 0.033 0.000 2.077 110 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 110 E C 1.596 178.133 176.600 -0.105 0.000 0.989 110 E CA 0.909 57.288 56.400 -0.035 0.000 0.800 110 E CB -0.024 29.655 29.700 -0.034 0.000 0.746 110 E HN 0.191 nan 8.360 nan 0.000 0.452 111 F N 1.269 121.200 119.950 -0.031 0.000 2.206 111 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 111 F C 2.219 178.084 175.800 0.108 0.000 1.090 111 F CA 0.832 58.826 58.000 -0.010 0.000 1.323 111 F CB -0.250 38.785 39.000 0.058 0.000 1.028 111 F HN 0.054 nan 8.300 nan 0.000 0.492 112 N N 0.490 119.358 118.700 0.281 0.000 2.094 112 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 112 N C 1.506 177.107 175.510 0.152 0.000 1.023 112 N CA 1.364 54.566 53.050 0.252 0.000 0.857 112 N CB -0.688 37.889 38.487 0.149 0.000 1.013 112 N HN 0.272 nan 8.380 nan 0.000 0.426 113 N N 0.962 119.687 118.700 0.042 0.000 2.188 113 N HA -0.013 4.727 4.740 -0.001 0.000 0.184 113 N C 1.930 177.390 175.510 -0.083 0.000 1.018 113 N CA 0.389 53.430 53.050 -0.015 0.000 0.858 113 N CB -0.176 38.286 38.487 -0.041 0.000 0.989 113 N HN 0.326 nan 8.380 nan 0.000 0.426 114 I N 0.364 120.811 120.570 -0.206 0.000 2.163 114 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 114 I C 1.677 177.612 176.117 -0.303 0.000 1.085 114 I CA 1.269 62.358 61.300 -0.353 0.000 1.347 114 I CB -0.325 37.294 38.000 -0.635 0.000 1.044 114 I HN -0.044 nan 8.210 nan 0.000 0.408 115 F N 0.520 120.465 119.950 -0.009 0.000 2.234 115 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 115 F C 2.295 178.098 175.800 0.004 0.000 1.087 115 F CA 1.123 59.131 58.000 0.013 0.000 1.340 115 F CB -0.716 38.308 39.000 0.041 0.000 1.031 115 F HN -0.044 nan 8.300 nan 0.000 0.500 116 L N -0.256 121.049 121.223 0.137 0.000 2.017 116 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 116 L C 2.362 179.251 176.870 0.032 0.000 1.073 116 L CA 1.557 56.442 54.840 0.074 0.000 0.745 116 L CB -0.675 41.415 42.059 0.051 0.000 0.894 116 L HN 0.171 nan 8.230 nan 0.000 0.432 117 E N -0.442 119.753 120.200 -0.008 0.000 2.077 117 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 117 E C 2.260 178.850 176.600 -0.016 0.000 0.989 117 E CA 1.322 57.706 56.400 -0.027 0.000 0.800 117 E CB -0.101 29.561 29.700 -0.063 0.000 0.746 117 E HN 0.282 nan 8.360 nan 0.000 0.452 118 V N 1.370 121.276 119.914 -0.014 0.000 2.343 118 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 118 V C 2.388 178.507 176.094 0.041 0.000 1.051 118 V CA 2.131 64.439 62.300 0.013 0.000 1.036 118 V CB -0.481 31.365 31.823 0.038 0.000 0.654 118 V HN 0.243 nan 8.190 nan 0.000 0.451 119 E N 0.665 120.903 120.200 0.064 0.000 2.085 119 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 119 E C 2.062 178.683 176.600 0.034 0.000 0.994 119 E CA 1.861 58.295 56.400 0.056 0.000 0.801 119 E CB -0.271 29.468 29.700 0.065 0.000 0.743 119 E HN 0.565 nan 8.360 nan 0.000 0.453 120 E N -0.081 120.133 120.200 0.025 0.000 2.106 120 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 120 E C 1.964 178.571 176.600 0.011 0.000 0.984 120 E CA 1.346 57.755 56.400 0.015 0.000 0.806 120 E CB -0.453 29.252 29.700 0.009 0.000 0.750 120 E HN 0.326 nan 8.360 nan 0.000 0.458 121 S N -0.327 115.378 115.700 0.009 0.000 2.442 121 S HA -0.123 4.347 4.470 -0.001 0.000 0.236 121 S C 2.009 176.615 174.600 0.011 0.000 1.007 121 S CA 0.875 59.079 58.200 0.006 0.000 0.965 121 S CB -0.562 62.639 63.200 0.000 0.000 0.773 121 S HN 0.338 nan 8.310 nan 0.000 0.504 122 I N 2.491 123.071 120.570 0.017 0.000 2.361 122 I HA -0.138 4.032 4.170 -0.001 0.000 0.251 122 I C 2.632 178.759 176.117 0.016 0.000 1.133 122 I CA 1.600 62.911 61.300 0.019 0.000 1.413 122 I CB -0.575 37.438 38.000 0.023 0.000 1.073 122 I HN 0.582 nan 8.210 nan 0.000 0.424 123 T N -2.568 111.995 114.554 0.014 0.000 3.107 123 T HA 0.024 4.373 4.350 -0.001 0.000 0.249 123 T C 1.696 176.403 174.700 0.011 0.000 1.096 123 T CA -0.146 61.962 62.100 0.013 0.000 1.012 123 T CB -0.008 68.867 68.868 0.012 0.000 0.977 123 T HN 0.222 nan 8.240 nan 0.000 0.527 124 K N 1.592 121.998 120.400 0.009 0.000 2.059 124 K HA -0.094 4.226 4.320 -0.001 0.000 0.212 124 K C 2.146 178.751 176.600 0.007 0.000 1.050 124 K CA 1.853 58.144 56.287 0.007 0.000 0.927 124 K CB -0.816 31.686 32.500 0.005 0.000 0.714 124 K HN 0.497 nan 8.250 nan 0.000 0.447 125 G N 0.637 109.442 108.800 0.009 0.000 3.042 125 G HA2 0.167 4.126 3.960 -0.001 0.000 0.212 125 G HA3 0.167 4.126 3.960 -0.001 0.000 0.212 125 G C 0.351 175.258 174.900 0.011 0.000 1.166 125 G CA -0.299 44.807 45.100 0.010 0.000 0.767 125 G HN 0.077 nan 8.290 nan 0.000 0.546 126 L N 1.316 122.546 121.223 0.012 0.000 2.331 126 L HA 0.435 4.775 4.340 -0.001 0.000 0.275 126 L C 1.007 177.883 176.870 0.011 0.000 1.022 126 L CA -0.986 53.861 54.840 0.013 0.000 0.812 126 L CB 1.843 43.911 42.059 0.015 0.000 1.257 126 L HN 0.089 nan 8.230 nan 0.000 0.435 127 T N -1.845 112.716 114.554 0.011 0.000 2.754 127 T HA 0.179 4.528 4.350 -0.001 0.000 0.286 127 T C 0.975 175.681 174.700 0.010 0.000 0.997 127 T CA -0.460 61.646 62.100 0.010 0.000 0.982 127 T CB 1.056 69.930 68.868 0.010 0.000 1.027 127 T HN 0.566 nan 8.240 nan 0.000 0.529 128 K N 0.084 120.489 120.400 0.009 0.000 2.009 128 K HA -0.141 4.179 4.320 -0.001 0.000 0.210 128 K C 2.158 178.764 176.600 0.010 0.000 1.049 128 K CA 1.806 58.099 56.287 0.009 0.000 0.929 128 K CB -0.247 32.257 32.500 0.007 0.000 0.714 128 K HN 0.619 nan 8.250 nan 0.000 0.440 129 D N 0.788 121.194 120.400 0.010 0.000 2.144 129 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 129 D C 1.697 178.005 176.300 0.013 0.000 0.984 129 D CA 1.211 55.217 54.000 0.010 0.000 0.834 129 D CB 0.171 40.977 40.800 0.010 0.000 0.955 129 D HN 0.275 nan 8.370 nan 0.000 0.465 130 E N 0.239 120.448 120.200 0.014 0.000 2.110 130 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 130 E C 2.244 178.854 176.600 0.017 0.000 0.988 130 E CA 0.686 57.096 56.400 0.017 0.000 0.804 130 E CB 0.036 29.747 29.700 0.018 0.000 0.745 130 E HN 0.374 nan 8.360 nan 0.000 0.458 131 Q N 0.654 120.463 119.800 0.014 0.000 2.050 131 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 131 Q C 2.151 178.159 176.000 0.013 0.000 0.980 131 Q CA 1.247 57.058 55.803 0.014 0.000 0.840 131 Q CB -0.078 28.668 28.738 0.012 0.000 0.898 131 Q HN 0.075 nan 8.270 nan 0.000 0.424 132 K N 0.810 121.217 120.400 0.011 0.000 2.025 132 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 132 K C 2.065 178.672 176.600 0.011 0.000 1.049 132 K CA 1.412 57.705 56.287 0.010 0.000 0.933 132 K CB 0.098 32.603 32.500 0.009 0.000 0.714 132 K HN 0.191 nan 8.250 nan 0.000 0.438 133 Q N 0.548 120.355 119.800 0.012 0.000 2.084 133 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 133 Q C 1.051 177.059 176.000 0.014 0.000 0.978 133 Q CA 0.642 56.453 55.803 0.013 0.000 0.844 133 Q CB -0.208 28.540 28.738 0.017 0.000 0.898 133 Q HN 0.200 nan 8.270 nan 0.000 0.426 137 I N 2.518 123.087 120.570 -0.001 0.000 2.333 137 I HA -0.018 4.151 4.170 -0.001 0.000 0.246 137 I C 1.933 178.041 176.117 -0.014 0.000 1.106 137 I CA 1.083 62.377 61.300 -0.009 0.000 1.411 137 I CB -0.214 37.784 38.000 -0.005 0.000 1.082 137 I HN 0.207 nan 8.210 nan 0.000 0.420 138 L N 0.475 121.694 121.223 -0.006 0.000 2.083 138 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 138 L C 2.528 179.392 176.870 -0.010 0.000 1.083 138 L CA 1.455 56.290 54.840 -0.007 0.000 0.752 138 L CB -0.442 41.617 42.059 0.001 0.000 0.899 138 L HN 0.224 nan 8.230 nan 0.000 0.433 139 I N -0.248 120.318 120.570 -0.007 0.000 2.163 139 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 139 I C 2.679 178.788 176.117 -0.012 0.000 1.085 139 I CA 1.489 62.784 61.300 -0.008 0.000 1.347 139 I CB -0.303 37.694 38.000 -0.005 0.000 1.044 139 I HN 0.223 nan 8.210 nan 0.000 0.408 140 K N 0.450 120.841 120.400 -0.015 0.000 2.026 140 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 140 K C 2.100 178.683 176.600 -0.028 0.000 1.048 140 K CA 1.416 57.691 56.287 -0.020 0.000 0.929 140 K CB -0.075 32.412 32.500 -0.022 0.000 0.713 140 K HN 0.111 nan 8.250 nan 0.000 0.439 141 V N 1.549 121.442 119.914 -0.036 0.000 2.255 141 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 141 V C 2.037 178.111 176.094 -0.032 0.000 1.051 141 V CA 2.181 64.454 62.300 -0.045 0.000 1.018 141 V CB -0.694 31.095 31.823 -0.058 0.000 0.641 141 V HN 0.439 nan 8.190 nan 0.000 0.445 142 N N 0.015 118.701 118.700 -0.023 0.000 2.223 142 N HA -0.202 4.537 4.740 -0.001 0.000 0.185 142 N C 1.906 177.407 175.510 -0.015 0.000 1.016 142 N CA 1.348 54.388 53.050 -0.017 0.000 0.863 142 N CB -0.222 38.258 38.487 -0.012 0.000 0.983 142 N HN 0.329 nan 8.380 nan 0.000 0.429 143 R N 0.165 120.656 120.500 -0.015 0.000 2.148 143 R HA 0.023 4.362 4.340 -0.001 0.000 0.227 143 R C 0.706 176.998 176.300 -0.015 0.000 1.103 143 R CA 0.870 56.962 56.100 -0.013 0.000 0.983 143 R CB -0.168 30.125 30.300 -0.012 0.000 0.874 143 R HN 0.353 nan 8.270 nan 0.000 0.451 144 S N 0.000 115.688 115.700 -0.019 0.000 2.498 144 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 144 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 144 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517