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 1oqc_1_A DATA FIRST_RESID 13 DATA SEQUENCE EDCPQDREEL GRNTWAFLHT LAAYYPDMPT PEQQQDMAQF IHIFSKFYPC DATA SEQUENCE EECAEDIRKR IDRSQPDTST RVSFSQWLcR LHNEVNRKLG KPDFDcSRVD DATA SEQUENCE ERWRDGWKDG SC 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.610 176.600 0.017 0.000 1.382 13 E CA 0.000 56.411 56.400 0.019 0.000 0.976 13 E CB 0.000 29.713 29.700 0.021 0.000 0.812 14 D N 2.097 122.505 120.400 0.013 0.000 2.671 14 D HA 0.129 4.770 4.640 0.001 0.000 0.228 14 D C 0.152 176.456 176.300 0.007 0.000 1.102 14 D CA -0.035 53.971 54.000 0.010 0.000 1.044 14 D CB -0.808 39.997 40.800 0.008 0.000 1.113 14 D HN -0.061 nan 8.370 nan 0.000 0.480 15 C N 0.707 120.012 119.300 0.008 0.000 2.719 15 C HA 0.538 4.998 4.460 0.001 0.000 0.327 15 C C -2.055 172.937 174.990 0.003 0.000 1.238 15 C CA -1.319 57.702 59.018 0.005 0.000 1.727 15 C CB 1.312 29.056 27.740 0.007 0.000 2.256 15 C HN 0.367 nan 8.230 nan 0.000 0.489 16 P HA 0.107 nan 4.420 nan 0.000 0.264 16 P C -0.804 176.494 177.300 -0.003 0.000 1.183 16 P CA 0.387 63.482 63.100 -0.009 0.000 0.763 16 P CB 0.289 31.981 31.700 -0.014 0.000 0.807 17 Q N 2.106 121.904 119.800 -0.004 0.000 2.286 17 Q HA 0.170 4.511 4.340 0.001 0.000 0.257 17 Q C 0.098 176.099 176.000 0.002 0.000 0.941 17 Q CA -0.563 55.245 55.803 0.008 0.000 0.912 17 Q CB 0.748 29.496 28.738 0.017 0.000 1.192 17 Q HN 0.524 nan 8.270 nan 0.000 0.410 18 D N 0.575 120.985 120.400 0.017 0.000 2.414 18 D HA -0.010 4.630 4.640 0.001 0.000 0.251 18 D C 0.919 177.234 176.300 0.025 0.000 1.252 18 D CA -0.509 53.501 54.000 0.016 0.000 0.999 18 D CB 0.760 41.576 40.800 0.026 0.000 1.093 18 D HN 0.469 nan 8.370 nan 0.000 0.515 19 R N -0.407 120.109 120.500 0.027 0.000 2.096 19 R HA -0.247 4.093 4.340 0.001 0.000 0.240 19 R C 1.498 177.856 176.300 0.097 0.000 1.139 19 R CA 1.736 57.865 56.100 0.049 0.000 0.952 19 R CB -0.144 30.187 30.300 0.052 0.000 0.854 19 R HN 0.501 nan 8.270 nan 0.000 0.436 20 E N 0.389 120.648 120.200 0.098 0.000 2.072 20 E HA -0.148 4.202 4.350 0.001 0.000 0.191 20 E C 1.901 178.585 176.600 0.139 0.000 0.985 20 E CA 1.656 58.134 56.400 0.129 0.000 0.801 20 E CB -0.037 29.728 29.700 0.110 0.000 0.750 20 E HN 0.497 nan 8.360 nan 0.000 0.452 21 E N 0.097 120.361 120.200 0.107 0.000 2.047 21 E HA -0.166 4.185 4.350 0.001 0.000 0.191 21 E C 2.054 178.724 176.600 0.117 0.000 0.987 21 E CA 0.824 57.288 56.400 0.106 0.000 0.799 21 E CB -0.167 29.578 29.700 0.075 0.000 0.752 21 E HN 0.093 nan 8.360 nan 0.000 0.449 22 L N 0.958 122.237 121.223 0.095 0.000 2.012 22 L HA -0.085 4.256 4.340 0.001 0.000 0.210 22 L C 2.181 179.151 176.870 0.166 0.000 1.073 22 L CA 2.289 57.188 54.840 0.098 0.000 0.748 22 L CB -0.880 41.194 42.059 0.026 0.000 0.891 22 L HN 0.116 nan 8.230 nan 0.000 0.431 23 G N -0.773 108.141 108.800 0.189 0.000 2.433 23 G HA2 -0.340 3.620 3.960 0.001 0.000 0.216 23 G HA3 -0.340 3.620 3.960 0.001 0.000 0.216 23 G C 1.758 176.789 174.900 0.218 0.000 1.186 23 G CA 0.836 46.032 45.100 0.160 0.000 0.779 23 G HN 0.468 nan 8.290 nan 0.000 0.543 24 R N 0.495 121.174 120.500 0.299 0.000 2.096 24 R HA -0.125 4.215 4.340 0.001 0.000 0.240 24 R C 2.265 178.756 176.300 0.318 0.000 1.139 24 R CA 1.872 58.187 56.100 0.358 0.000 0.952 24 R CB -0.328 30.135 30.300 0.272 0.000 0.854 24 R HN 0.285 nan 8.270 nan 0.000 0.436 25 N N -0.476 118.360 118.700 0.226 0.000 2.331 25 N HA -0.082 4.658 4.740 0.001 0.000 0.180 25 N C 1.512 177.134 175.510 0.188 0.000 1.019 25 N CA 1.678 54.849 53.050 0.201 0.000 0.881 25 N CB -0.295 38.281 38.487 0.149 0.000 0.972 25 N HN 0.288 nan 8.380 nan 0.000 0.435 26 T N -0.288 114.350 114.554 0.140 0.000 2.857 26 T HA -0.055 4.295 4.350 0.001 0.000 0.266 26 T C 1.581 176.254 174.700 -0.045 0.000 1.048 26 T CA 0.678 62.836 62.100 0.096 0.000 1.139 26 T CB -0.272 68.640 68.868 0.073 0.000 0.874 26 T HN 0.368 nan 8.240 nan 0.000 0.455 27 W N 1.484 122.738 121.300 -0.077 0.000 2.363 27 W HA 0.029 4.690 4.660 0.001 0.000 0.296 27 W C 2.813 179.113 176.519 -0.365 0.000 1.212 27 W CA 0.404 57.580 57.345 -0.282 0.000 1.260 27 W CB -0.289 29.088 29.460 -0.138 0.000 1.131 27 W HN 0.202 nan 8.180 nan 0.000 0.530 28 A N 0.157 123.024 122.820 0.079 0.000 1.877 28 A HA -0.254 4.066 4.320 0.001 0.000 0.216 28 A C 1.730 179.216 177.584 -0.163 0.000 1.186 28 A CA 1.658 53.623 52.037 -0.120 0.000 0.620 28 A CB -1.289 17.891 19.000 0.301 0.000 0.822 28 A HN 0.375 nan 8.150 nan 0.000 0.443 29 F N 0.784 120.664 119.950 -0.116 0.000 2.075 29 F HA -0.139 4.388 4.527 0.001 0.000 0.297 29 F C 1.869 177.558 175.800 -0.185 0.000 1.113 29 F CA 1.718 59.659 58.000 -0.099 0.000 1.218 29 F CB -0.608 38.368 39.000 -0.040 0.000 0.984 29 F HN 0.140 nan 8.300 nan 0.000 0.472 30 L N -0.360 120.458 121.223 -0.675 0.000 2.012 30 L HA -0.263 4.077 4.340 0.001 0.000 0.210 30 L C 2.762 179.194 176.870 -0.731 0.000 1.073 30 L CA 1.524 55.857 54.840 -0.846 0.000 0.748 30 L CB -1.148 40.478 42.059 -0.722 0.000 0.891 30 L HN 0.230 nan 8.230 nan 0.000 0.431 31 H N -0.778 117.887 119.070 -0.676 0.000 2.423 31 H HA -0.086 4.471 4.556 0.001 0.000 0.297 31 H C 2.331 177.320 175.328 -0.564 0.000 1.075 31 H CA 1.763 57.307 56.048 -0.840 0.000 1.342 31 H CB -0.258 28.423 29.762 -1.802 0.000 1.395 31 H HN 0.323 nan 8.280 nan 0.000 0.530 32 T N 1.506 115.855 114.554 -0.342 0.000 2.857 32 T HA -0.079 4.272 4.350 0.001 0.000 0.266 32 T C 2.228 176.942 174.700 0.023 0.000 1.048 32 T CA 0.611 62.712 62.100 0.002 0.000 1.139 32 T CB -0.309 68.606 68.868 0.078 0.000 0.874 32 T HN 0.104 nan 8.240 nan 0.000 0.455 33 L N 1.646 122.728 121.223 -0.236 0.000 2.012 33 L HA -0.014 4.327 4.340 0.001 0.000 0.210 33 L C 2.580 179.452 176.870 0.004 0.000 1.073 33 L CA 2.042 56.745 54.840 -0.229 0.000 0.748 33 L CB -0.834 40.845 42.059 -0.633 0.000 0.891 33 L HN 0.216 nan 8.230 nan 0.000 0.431 34 A N -0.631 122.168 122.820 -0.034 0.000 1.930 34 A HA -0.006 4.314 4.320 0.001 0.000 0.217 34 A C 2.425 180.101 177.584 0.154 0.000 1.175 34 A CA 1.436 53.541 52.037 0.114 0.000 0.627 34 A CB -1.108 17.715 19.000 -0.295 0.000 0.815 34 A HN 0.589 nan 8.150 nan 0.000 0.443 35 A N -1.841 121.029 122.820 0.083 0.000 2.019 35 A HA -0.060 4.260 4.320 0.001 0.000 0.219 35 A C 1.707 179.223 177.584 -0.113 0.000 1.164 35 A CA 1.406 53.456 52.037 0.022 0.000 0.644 35 A CB -0.578 18.461 19.000 0.065 0.000 0.805 35 A HN 0.599 nan 8.150 nan 0.000 0.449 36 Y N -2.894 117.461 120.300 0.092 0.000 2.507 36 Y HA 0.251 4.802 4.550 0.001 0.000 0.254 36 Y C 0.429 176.393 175.900 0.108 0.000 1.171 36 Y CA -1.052 57.095 58.100 0.079 0.000 1.238 36 Y CB -0.210 38.279 38.460 0.049 0.000 1.148 36 Y HN 0.365 nan 8.280 nan 0.000 0.525 37 Y N 3.084 123.443 120.300 0.098 0.000 2.480 37 Y HA 0.211 4.761 4.550 0.001 0.000 0.338 37 Y C -2.321 173.593 175.900 0.023 0.000 1.220 37 Y CA -3.381 54.747 58.100 0.047 0.000 1.430 37 Y CB 0.452 38.965 38.460 0.089 0.000 1.311 37 Y HN -0.049 nan 8.280 nan 0.000 0.575 38 P HA -0.036 nan 4.420 nan 0.000 0.267 38 P C 0.024 177.151 177.300 -0.288 0.000 1.200 38 P CA 0.308 63.200 63.100 -0.346 0.000 0.772 38 P CB 0.710 32.167 31.700 -0.406 0.000 0.855 39 D N 1.360 121.679 120.400 -0.136 0.000 2.183 39 D HA -0.038 4.602 4.640 0.001 0.000 0.203 39 D C 0.496 176.743 176.300 -0.088 0.000 0.969 39 D CA 1.648 55.606 54.000 -0.071 0.000 0.842 39 D CB 0.160 40.935 40.800 -0.041 0.000 0.957 39 D HN 0.263 nan 8.370 nan 0.000 0.484 40 M N 1.671 121.196 119.600 -0.125 0.000 2.634 40 M HA 0.262 4.743 4.480 0.001 0.000 0.211 40 M C -2.509 173.694 176.300 -0.162 0.000 1.019 40 M CA -1.848 53.387 55.300 -0.109 0.000 0.834 40 M CB 1.128 33.686 32.600 -0.071 0.000 1.376 40 M HN -0.225 nan 8.290 nan 0.000 0.465 41 P HA 0.197 nan 4.420 nan 0.000 0.275 41 P C 0.054 177.269 177.300 -0.142 0.000 1.228 41 P CA 0.065 62.992 63.100 -0.288 0.000 0.786 41 P CB 0.576 31.979 31.700 -0.496 0.000 0.927 42 T N -0.174 114.312 114.554 -0.114 0.000 2.813 42 T HA 0.160 4.510 4.350 0.001 0.000 0.297 42 T C -1.782 172.891 174.700 -0.045 0.000 1.036 42 T CA -1.374 60.687 62.100 -0.065 0.000 1.044 42 T CB -0.207 68.629 68.868 -0.053 0.000 0.993 42 T HN 0.173 nan 8.240 nan 0.000 0.535 43 P HA -0.081 nan 4.420 nan 0.000 0.216 43 P C 1.307 178.598 177.300 -0.014 0.000 1.150 43 P CA 1.086 64.176 63.100 -0.018 0.000 0.843 43 P CB 0.035 31.726 31.700 -0.014 0.000 0.787 44 E N -0.577 119.613 120.200 -0.016 0.000 2.077 44 E HA -0.209 4.141 4.350 0.001 0.000 0.193 44 E C 2.158 178.754 176.600 -0.007 0.000 0.989 44 E CA 1.228 57.622 56.400 -0.009 0.000 0.800 44 E CB -0.662 29.032 29.700 -0.011 0.000 0.746 44 E HN 0.385 nan 8.360 nan 0.000 0.452 45 Q N 0.186 119.976 119.800 -0.016 0.000 2.119 45 Q HA -0.177 4.164 4.340 0.001 0.000 0.201 45 Q C 2.224 178.251 176.000 0.045 0.000 0.972 45 Q CA 1.228 57.031 55.803 -0.000 0.000 0.847 45 Q CB -0.058 28.644 28.738 -0.059 0.000 0.903 45 Q HN 0.392 nan 8.270 nan 0.000 0.433 46 Q N 0.293 120.113 119.800 0.032 0.000 2.124 46 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 46 Q C 2.064 178.044 176.000 -0.033 0.000 0.977 46 Q CA 1.178 56.998 55.803 0.029 0.000 0.850 46 Q CB 0.006 28.752 28.738 0.013 0.000 0.901 46 Q HN 0.436 nan 8.270 nan 0.000 0.429 47 Q N 0.418 120.209 119.800 -0.015 0.000 2.046 47 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 47 Q C 1.626 177.625 176.000 -0.002 0.000 0.975 47 Q CA 1.184 56.982 55.803 -0.009 0.000 0.836 47 Q CB 0.042 28.782 28.738 0.004 0.000 0.896 47 Q HN 0.343 nan 8.270 nan 0.000 0.428 48 D N 0.389 120.792 120.400 0.004 0.000 2.104 48 D HA -0.168 4.473 4.640 0.001 0.000 0.194 48 D C 1.738 178.042 176.300 0.006 0.000 0.994 48 D CA 1.152 55.167 54.000 0.024 0.000 0.830 48 D CB -0.094 40.720 40.800 0.023 0.000 0.959 48 D HN 0.110 nan 8.370 nan 0.000 0.452 49 M N 0.708 120.247 119.600 -0.102 0.000 2.229 49 M HA 0.000 4.481 4.480 0.001 0.000 0.264 49 M C 1.820 177.972 176.300 -0.246 0.000 1.063 49 M CA 0.971 56.102 55.300 -0.283 0.000 1.114 49 M CB -0.437 31.730 32.600 -0.720 0.000 1.387 49 M HN -0.016 nan 8.290 nan 0.000 0.420 50 A N -0.690 122.005 122.820 -0.208 0.000 1.877 50 A HA -0.240 4.081 4.320 0.001 0.000 0.216 50 A C 2.148 179.713 177.584 -0.032 0.000 1.186 50 A CA 1.928 53.849 52.037 -0.192 0.000 0.620 50 A CB -0.915 18.026 19.000 -0.098 0.000 0.822 50 A HN 0.685 nan 8.150 nan 0.000 0.443 51 Q N -1.802 118.058 119.800 0.100 0.000 2.167 51 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 51 Q C 1.806 177.915 176.000 0.182 0.000 0.970 51 Q CA 1.598 57.515 55.803 0.190 0.000 0.855 51 Q CB -0.271 28.553 28.738 0.144 0.000 0.911 51 Q HN 0.637 nan 8.270 nan 0.000 0.438 52 F N 0.770 120.731 119.950 0.018 0.000 2.095 52 F HA -0.263 4.264 4.527 0.001 0.000 0.298 52 F C 1.775 177.635 175.800 0.101 0.000 1.104 52 F CA 1.228 59.262 58.000 0.057 0.000 1.232 52 F CB -0.121 38.875 39.000 -0.006 0.000 0.987 52 F HN 0.119 nan 8.300 nan 0.000 0.475 53 I N 0.073 120.715 120.570 0.121 0.000 2.226 53 I HA -0.292 3.878 4.170 0.001 0.000 0.245 53 I C 2.544 178.686 176.117 0.041 0.000 1.100 53 I CA 1.493 62.822 61.300 0.047 0.000 1.374 53 I CB -1.661 36.296 38.000 -0.073 0.000 1.057 53 I HN 0.264 nan 8.210 nan 0.000 0.413 54 H N 0.448 119.571 119.070 0.089 0.000 2.321 54 H HA -0.035 4.521 4.556 0.001 0.000 0.300 54 H C 2.479 177.834 175.328 0.044 0.000 1.087 54 H CA 1.413 57.500 56.048 0.064 0.000 1.319 54 H CB -0.192 29.590 29.762 0.032 0.000 1.379 54 H HN 0.291 nan 8.280 nan 0.000 0.501 55 I N 0.203 120.873 120.570 0.166 0.000 2.226 55 I HA -0.266 3.905 4.170 0.001 0.000 0.245 55 I C 2.485 178.675 176.117 0.122 0.000 1.100 55 I CA 0.954 62.338 61.300 0.140 0.000 1.374 55 I CB -0.385 37.707 38.000 0.153 0.000 1.057 55 I HN 0.038 nan 8.210 nan 0.000 0.413 56 F N 2.247 122.120 119.950 -0.129 0.000 2.120 56 F HA -0.324 4.203 4.527 0.001 0.000 0.300 56 F C 2.793 178.585 175.800 -0.014 0.000 1.095 56 F CA 1.918 59.834 58.000 -0.140 0.000 1.249 56 F CB -0.465 38.358 39.000 -0.296 0.000 0.995 56 F HN 0.128 nan 8.300 nan 0.000 0.480 57 S N -0.548 115.143 115.700 -0.015 0.000 2.474 57 S HA -0.151 4.319 4.470 0.001 0.000 0.235 57 S C 1.768 176.272 174.600 -0.161 0.000 0.997 57 S CA 1.068 59.215 58.200 -0.089 0.000 0.949 57 S CB -0.615 62.643 63.200 0.098 0.000 0.766 57 S HN 0.588 nan 8.310 nan 0.000 0.517 58 K N -0.589 119.692 120.400 -0.198 0.000 2.323 58 K HA 0.264 4.584 4.320 0.001 0.000 0.197 58 K C 0.594 176.859 176.600 -0.558 0.000 1.043 58 K CA 0.549 56.609 56.287 -0.378 0.000 0.997 58 K CB 0.005 32.211 32.500 -0.490 0.000 0.807 58 K HN 0.480 nan 8.250 nan 0.000 0.497 59 F N -0.841 118.999 119.950 -0.183 0.000 2.706 59 F HA 0.117 4.645 4.527 0.001 0.000 0.308 59 F C 0.401 176.048 175.800 -0.254 0.000 1.095 59 F CA -0.957 56.931 58.000 -0.188 0.000 1.244 59 F CB 0.317 39.226 39.000 -0.152 0.000 1.063 59 F HN -0.092 nan 8.300 nan 0.000 0.582 60 Y N 6.010 126.066 120.300 -0.406 0.000 2.846 60 Y HA -0.018 4.533 4.550 0.001 0.000 0.352 60 Y C -1.163 174.592 175.900 -0.241 0.000 1.298 60 Y CA -2.929 54.869 58.100 -0.503 0.000 1.634 60 Y CB 0.296 38.282 38.460 -0.791 0.000 1.214 60 Y HN -0.054 nan 8.280 nan 0.000 0.529 61 P HA -0.235 nan 4.420 nan 0.000 0.222 61 P C 0.412 177.458 177.300 -0.424 0.000 1.139 61 P CA 1.155 63.982 63.100 -0.455 0.000 0.790 61 P CB -0.332 31.128 31.700 -0.401 0.000 0.757 62 C N 0.899 119.857 119.300 -0.570 0.000 2.203 62 C HA 0.294 4.755 4.460 0.001 0.000 0.325 62 C C 1.965 176.888 174.990 -0.112 0.000 1.156 62 C CA -0.655 58.207 59.018 -0.261 0.000 1.597 62 C CB -0.858 26.778 27.740 -0.174 0.000 2.148 62 C HN 0.164 nan 8.230 nan 0.000 0.472 63 E N 1.812 121.959 120.200 -0.089 0.000 2.070 63 E HA -0.253 4.098 4.350 0.001 0.000 0.197 63 E C 1.552 178.140 176.600 -0.019 0.000 1.004 63 E CA 2.175 58.542 56.400 -0.055 0.000 0.805 63 E CB 0.222 29.891 29.700 -0.052 0.000 0.744 63 E HN 0.826 nan 8.360 nan 0.000 0.451 64 E N 0.019 120.216 120.200 -0.003 0.000 2.110 64 E HA -0.157 4.194 4.350 0.001 0.000 0.193 64 E C 2.120 178.745 176.600 0.042 0.000 0.988 64 E CA 1.149 57.560 56.400 0.017 0.000 0.804 64 E CB -0.474 29.240 29.700 0.022 0.000 0.745 64 E HN 0.294 nan 8.360 nan 0.000 0.458 65 C N 0.872 120.216 119.300 0.073 0.000 2.446 65 C HA 0.050 4.510 4.460 0.001 0.000 0.277 65 C C 2.841 177.889 174.990 0.097 0.000 1.275 65 C CA 0.584 59.677 59.018 0.124 0.000 1.727 65 C CB -1.117 26.784 27.740 0.267 0.000 2.010 65 C HN 0.536 nan 8.230 nan 0.000 0.486 66 A N 0.622 123.497 122.820 0.092 0.000 1.877 66 A HA -0.241 4.079 4.320 0.001 0.000 0.216 66 A C 2.164 179.747 177.584 -0.002 0.000 1.186 66 A CA 1.957 54.006 52.037 0.019 0.000 0.620 66 A CB -0.749 18.229 19.000 -0.036 0.000 0.822 66 A HN 0.705 nan 8.150 nan 0.000 0.443 67 E N -0.319 119.881 120.200 -0.000 0.000 2.085 67 E HA -0.267 4.084 4.350 0.001 0.000 0.194 67 E C 1.795 178.408 176.600 0.022 0.000 0.994 67 E CA 1.372 57.773 56.400 0.002 0.000 0.801 67 E CB -0.223 29.476 29.700 -0.001 0.000 0.743 67 E HN 0.656 nan 8.360 nan 0.000 0.453 68 D N 0.611 121.031 120.400 0.034 0.000 2.097 68 D HA -0.186 4.454 4.640 0.001 0.000 0.195 68 D C 2.193 178.525 176.300 0.054 0.000 0.989 68 D CA 1.178 55.205 54.000 0.046 0.000 0.827 68 D CB -0.193 40.642 40.800 0.058 0.000 0.966 68 D HN 0.346 nan 8.370 nan 0.000 0.456 69 I N 0.478 121.079 120.570 0.051 0.000 2.286 69 I HA -0.227 3.944 4.170 0.001 0.000 0.248 69 I C 2.538 178.708 176.117 0.089 0.000 1.115 69 I CA 0.770 62.111 61.300 0.067 0.000 1.392 69 I CB -0.073 37.956 38.000 0.048 0.000 1.065 69 I HN -0.031 nan 8.210 nan 0.000 0.418 70 R N 0.741 121.282 120.500 0.068 0.000 2.081 70 R HA -0.188 4.152 4.340 0.001 0.000 0.235 70 R C 2.256 178.609 176.300 0.089 0.000 1.131 70 R CA 1.521 57.670 56.100 0.083 0.000 0.960 70 R CB -0.277 30.047 30.300 0.040 0.000 0.856 70 R HN 0.411 nan 8.270 nan 0.000 0.436 71 K N 0.251 120.690 120.400 0.066 0.000 2.097 71 K HA -0.133 4.187 4.320 0.001 0.000 0.206 71 K C 2.202 178.850 176.600 0.079 0.000 1.049 71 K CA 1.306 57.630 56.287 0.063 0.000 0.933 71 K CB -0.073 32.455 32.500 0.047 0.000 0.717 71 K HN 0.167 nan 8.250 nan 0.000 0.442 72 R N 0.535 121.085 120.500 0.084 0.000 2.090 72 R HA 0.017 4.358 4.340 0.001 0.000 0.228 72 R C 2.327 178.713 176.300 0.142 0.000 1.110 72 R CA 1.007 57.159 56.100 0.086 0.000 0.973 72 R CB -0.280 30.052 30.300 0.054 0.000 0.869 72 R HN 0.163 nan 8.270 nan 0.000 0.440 73 I N 1.048 121.734 120.570 0.193 0.000 2.286 73 I HA -0.264 3.906 4.170 0.001 0.000 0.248 73 I C 2.247 178.517 176.117 0.255 0.000 1.115 73 I CA 1.218 62.703 61.300 0.308 0.000 1.392 73 I CB -0.342 37.848 38.000 0.317 0.000 1.065 73 I HN 0.212 nan 8.210 nan 0.000 0.418 74 D N 1.038 121.547 120.400 0.182 0.000 2.264 74 D HA -0.152 4.488 4.640 0.001 0.000 0.208 74 D C 2.218 178.593 176.300 0.125 0.000 0.966 74 D CA 1.017 55.102 54.000 0.142 0.000 0.864 74 D CB 0.211 41.069 40.800 0.096 0.000 0.933 74 D HN 0.362 nan 8.370 nan 0.000 0.499 75 R N -0.495 120.081 120.500 0.126 0.000 2.173 75 R HA 0.083 4.423 4.340 0.001 0.000 0.208 75 R C 0.652 177.034 176.300 0.137 0.000 1.035 75 R CA 0.240 56.404 56.100 0.108 0.000 1.004 75 R CB 0.390 30.741 30.300 0.085 0.000 0.917 75 R HN -0.134 nan 8.270 nan 0.000 0.462 76 S N 1.171 116.991 115.700 0.201 0.000 2.620 76 S HA 0.143 4.614 4.470 0.001 0.000 0.244 76 S C -0.893 173.963 174.600 0.427 0.000 1.192 76 S CA -0.740 57.627 58.200 0.278 0.000 1.148 76 S CB 0.720 64.086 63.200 0.277 0.000 1.106 76 S HN 0.005 nan 8.310 nan 0.000 0.474 77 Q N 4.124 124.073 119.800 0.248 0.000 2.395 77 Q HA 0.231 4.571 4.340 0.001 0.000 0.271 77 Q C -2.246 173.630 176.000 -0.206 0.000 1.026 77 Q CA -1.466 54.404 55.803 0.112 0.000 0.900 77 Q CB 0.087 28.865 28.738 0.066 0.000 1.266 77 Q HN 0.506 nan 8.270 nan 0.000 0.430 78 P HA -0.096 nan 4.420 nan 0.000 0.265 78 P C -0.460 176.322 177.300 -0.863 0.000 1.193 78 P CA 0.075 62.074 63.100 -1.836 0.000 0.765 78 P CB 0.549 31.322 31.700 -1.545 0.000 0.823 79 D N 2.929 122.921 120.400 -0.680 0.000 2.456 79 D HA 0.099 4.740 4.640 0.001 0.000 0.219 79 D C 0.784 177.035 176.300 -0.081 0.000 1.126 79 D CA -0.241 53.650 54.000 -0.181 0.000 0.890 79 D CB 0.170 40.990 40.800 0.033 0.000 1.025 79 D HN 0.242 nan 8.370 nan 0.000 0.511 80 T N -0.469 113.982 114.554 -0.171 0.000 3.186 80 T HA 0.015 4.366 4.350 0.001 0.000 0.257 80 T C 1.657 176.392 174.700 0.058 0.000 1.029 80 T CA 0.199 62.170 62.100 -0.214 0.000 0.916 80 T CB -0.131 68.475 68.868 -0.436 0.000 1.041 80 T HN 0.180 nan 8.240 nan 0.000 0.562 81 S N 1.620 117.361 115.700 0.069 0.000 2.370 81 S HA -0.029 4.442 4.470 0.001 0.000 0.226 81 S C 1.171 175.846 174.600 0.125 0.000 1.033 81 S CA 0.994 59.243 58.200 0.081 0.000 1.011 81 S CB -0.858 62.375 63.200 0.055 0.000 0.852 81 S HN 0.914 nan 8.310 nan 0.000 0.457 82 T N -2.756 111.918 114.554 0.200 0.000 2.816 82 T HA 0.521 4.872 4.350 0.001 0.000 0.299 82 T C 0.339 175.252 174.700 0.355 0.000 1.230 82 T CA -0.870 61.343 62.100 0.188 0.000 1.007 82 T CB 1.863 70.793 68.868 0.104 0.000 1.289 82 T HN 0.085 nan 8.240 nan 0.000 0.508 83 R N -0.028 120.639 120.500 0.280 0.000 2.091 83 R HA -0.054 4.286 4.340 0.001 0.000 0.238 83 R C 1.940 178.396 176.300 0.260 0.000 1.136 83 R CA 1.855 58.172 56.100 0.362 0.000 0.959 83 R CB -0.749 29.647 30.300 0.160 0.000 0.856 83 R HN 0.571 nan 8.270 nan 0.000 0.437 84 V N 0.915 120.928 119.914 0.164 0.000 2.307 84 V HA -0.251 3.870 4.120 0.001 0.000 0.245 84 V C 2.510 178.695 176.094 0.151 0.000 1.045 84 V CA 2.061 64.436 62.300 0.125 0.000 1.024 84 V CB -0.406 31.466 31.823 0.083 0.000 0.651 84 V HN 0.609 nan 8.190 nan 0.000 0.449 85 S N 0.095 115.902 115.700 0.178 0.000 2.368 85 S HA -0.243 4.227 4.470 0.001 0.000 0.225 85 S C 2.025 176.786 174.600 0.268 0.000 1.030 85 S CA 1.709 60.024 58.200 0.191 0.000 0.999 85 S CB -0.759 62.540 63.200 0.165 0.000 0.844 85 S HN 0.475 nan 8.310 nan 0.000 0.459 86 F N 2.804 122.814 119.950 0.100 0.000 2.146 86 F HA 0.062 4.589 4.527 0.001 0.000 0.298 86 F C 2.513 178.400 175.800 0.146 0.000 1.096 86 F CA 1.217 59.251 58.000 0.057 0.000 1.275 86 F CB -0.974 37.920 39.000 -0.177 0.000 1.008 86 F HN 0.215 nan 8.300 nan 0.000 0.480 87 S N 0.119 115.828 115.700 0.014 0.000 2.368 87 S HA -0.205 4.266 4.470 0.001 0.000 0.225 87 S C 1.903 176.491 174.600 -0.020 0.000 1.030 87 S CA 1.239 59.391 58.200 -0.079 0.000 0.999 87 S CB -0.324 62.895 63.200 0.032 0.000 0.844 87 S HN 0.443 nan 8.310 nan 0.000 0.459 88 Q N -0.364 119.473 119.800 0.062 0.000 2.083 88 Q HA -0.071 4.269 4.340 0.001 0.000 0.198 88 Q C 1.825 177.863 176.000 0.064 0.000 0.969 88 Q CA 1.011 56.854 55.803 0.068 0.000 0.838 88 Q CB -0.484 28.310 28.738 0.093 0.000 0.900 88 Q HN 0.767 nan 8.270 nan 0.000 0.436 89 W N 1.255 122.524 121.300 -0.051 0.000 2.335 89 W HA -0.225 4.435 4.660 0.001 0.000 0.311 89 W C 1.895 178.355 176.519 -0.099 0.000 1.213 89 W CA 1.279 58.598 57.345 -0.044 0.000 1.274 89 W CB -0.368 29.096 29.460 0.006 0.000 1.148 89 W HN 0.180 nan 8.180 nan 0.000 0.498 90 L N 0.697 121.836 121.223 -0.141 0.000 2.093 90 L HA -0.158 4.183 4.340 0.001 0.000 0.208 90 L C 2.530 179.281 176.870 -0.199 0.000 1.085 90 L CA 2.283 56.918 54.840 -0.342 0.000 0.755 90 L CB -1.529 40.285 42.059 -0.408 0.000 0.904 90 L HN 0.315 nan 8.230 nan 0.000 0.435 91 c N -0.231 118.318 118.600 -0.086 0.000 2.440 91 c HA -0.122 4.448 4.570 0.001 0.000 0.278 91 c C 2.953 176.967 174.090 -0.127 0.000 1.295 91 c CA 0.753 57.049 56.329 -0.055 0.000 1.738 91 c CB -0.828 41.670 42.510 -0.020 0.000 1.987 91 c HN 0.546 nan 8.230 nan 0.000 0.492 92 R N -0.117 120.274 120.500 -0.182 0.000 2.092 92 R HA -0.093 4.248 4.340 0.001 0.000 0.231 92 R C 2.071 178.217 176.300 -0.257 0.000 1.119 92 R CA 1.489 57.473 56.100 -0.193 0.000 0.970 92 R CB -0.616 29.568 30.300 -0.193 0.000 0.864 92 R HN 0.508 nan 8.270 nan 0.000 0.440 93 L N 0.196 121.158 121.223 -0.436 0.000 2.017 93 L HA -0.199 4.142 4.340 0.001 0.000 0.208 93 L C 2.184 178.968 176.870 -0.145 0.000 1.073 93 L CA 1.940 56.550 54.840 -0.384 0.000 0.745 93 L CB -0.695 40.971 42.059 -0.655 0.000 0.894 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 H N -0.999 117.858 119.070 -0.355 0.000 2.387 94 H HA -0.150 4.406 4.556 0.001 0.000 0.299 94 H C 2.038 177.140 175.328 -0.377 0.000 1.090 94 H CA 1.595 57.252 56.048 -0.652 0.000 1.332 94 H CB 0.167 29.330 29.762 -0.999 0.000 1.386 94 H HN 0.531 nan 8.280 nan 0.000 0.516 95 N N -0.169 118.444 118.700 -0.145 0.000 2.223 95 N HA -0.133 4.608 4.740 0.001 0.000 0.185 95 N C 1.579 177.057 175.510 -0.054 0.000 1.016 95 N CA 0.796 53.776 53.050 -0.115 0.000 0.863 95 N CB 0.127 38.563 38.487 -0.086 0.000 0.983 95 N HN 0.516 nan 8.380 nan 0.000 0.429 96 E N 0.217 120.389 120.200 -0.046 0.000 2.072 96 E HA -0.124 4.226 4.350 0.001 0.000 0.191 96 E C 1.968 178.585 176.600 0.028 0.000 0.985 96 E CA 0.843 57.235 56.400 -0.013 0.000 0.801 96 E CB 0.149 29.836 29.700 -0.021 0.000 0.750 96 E HN 0.171 nan 8.360 nan 0.000 0.452 97 V N 2.212 122.164 119.914 0.064 0.000 2.358 97 V HA -0.238 3.883 4.120 0.001 0.000 0.246 97 V C 1.875 178.031 176.094 0.104 0.000 1.047 97 V CA 1.504 63.879 62.300 0.125 0.000 1.035 97 V CB -0.530 31.443 31.823 0.250 0.000 0.658 97 V HN 0.243 nan 8.190 nan 0.000 0.452 98 N N 0.493 119.233 118.700 0.067 0.000 2.069 98 N HA -0.209 4.532 4.740 0.001 0.000 0.191 98 N C 1.983 177.509 175.510 0.027 0.000 1.031 98 N CA 1.772 54.840 53.050 0.031 0.000 0.852 98 N CB -0.499 37.958 38.487 -0.051 0.000 1.018 98 N HN 0.457 nan 8.380 nan 0.000 0.423 99 R N 1.537 122.045 120.500 0.014 0.000 2.091 99 R HA -0.120 4.220 4.340 0.001 0.000 0.238 99 R C 2.109 178.425 176.300 0.026 0.000 1.136 99 R CA 1.516 57.624 56.100 0.013 0.000 0.959 99 R CB -0.090 30.214 30.300 0.005 0.000 0.856 99 R HN 0.190 nan 8.270 nan 0.000 0.437 100 K N 0.635 121.058 120.400 0.038 0.000 2.032 100 K HA -0.141 4.180 4.320 0.001 0.000 0.209 100 K C 1.677 178.307 176.600 0.049 0.000 1.048 100 K CA 1.581 57.896 56.287 0.045 0.000 0.927 100 K CB -0.106 32.429 32.500 0.059 0.000 0.712 100 K HN 0.295 nan 8.250 nan 0.000 0.441 101 L N 0.197 121.457 121.223 0.061 0.000 2.612 101 L HA 0.158 4.498 4.340 0.001 0.000 0.230 101 L C 0.991 177.891 176.870 0.049 0.000 1.140 101 L CA 0.376 55.254 54.840 0.064 0.000 0.896 101 L CB 0.021 42.134 42.059 0.090 0.000 1.065 101 L HN 0.591 nan 8.230 nan 0.000 0.447 102 G N 0.696 109.518 108.800 0.037 0.000 2.153 102 G HA2 -0.292 3.668 3.960 0.001 0.000 0.252 102 G HA3 -0.292 3.668 3.960 0.001 0.000 0.252 102 G C 0.239 175.153 174.900 0.024 0.000 0.994 102 G CA 0.145 45.261 45.100 0.026 0.000 0.698 102 G HN 0.408 nan 8.290 nan 0.000 0.521 103 K N 0.524 120.940 120.400 0.027 0.000 2.118 103 K HA 0.472 4.792 4.320 0.001 0.000 0.264 103 K C -2.186 174.415 176.600 0.002 0.000 1.000 103 K CA -1.909 54.390 56.287 0.021 0.000 0.929 103 K CB 0.802 33.321 32.500 0.031 0.000 1.021 103 K HN -0.001 nan 8.250 nan 0.000 0.463 104 P HA -0.065 nan 4.420 nan 0.000 0.267 104 P C -0.954 176.335 177.300 -0.018 0.000 1.200 104 P CA 0.149 63.241 63.100 -0.013 0.000 0.772 104 P CB 0.403 32.094 31.700 -0.014 0.000 0.855 105 D N 1.303 121.689 120.400 -0.024 0.000 2.350 105 D HA 0.137 4.777 4.640 0.001 0.000 0.249 105 D C -0.381 175.916 176.300 -0.005 0.000 1.119 105 D CA 0.159 54.146 54.000 -0.022 0.000 0.886 105 D CB 0.191 40.972 40.800 -0.031 0.000 1.195 105 D HN 0.203 nan 8.370 nan 0.000 0.437 106 F N 1.959 121.816 119.950 -0.154 0.000 2.394 106 F HA 0.097 4.624 4.527 0.001 0.000 0.340 106 F C 0.554 176.293 175.800 -0.103 0.000 1.105 106 F CA -0.846 57.067 58.000 -0.145 0.000 1.124 106 F CB 0.953 39.816 39.000 -0.230 0.000 1.145 106 F HN 0.079 nan 8.300 nan 0.000 0.505 107 D N 5.574 125.610 120.400 -0.606 0.000 2.348 107 D HA 0.025 4.665 4.640 0.001 0.000 0.259 107 D C 0.799 176.976 176.300 -0.205 0.000 1.296 107 D CA 0.053 53.843 54.000 -0.350 0.000 0.931 107 D CB 0.608 41.194 40.800 -0.357 0.000 1.067 107 D HN 0.714 nan 8.370 nan 0.000 0.503 108 c N 2.251 120.877 118.600 0.043 0.000 2.422 108 c HA -0.123 4.448 4.570 0.001 0.000 0.286 108 c C 2.581 176.723 174.090 0.087 0.000 1.412 108 c CA 1.041 57.458 56.329 0.146 0.000 1.786 108 c CB -1.354 41.208 42.510 0.087 0.000 1.835 108 c HN 0.742 nan 8.230 nan 0.000 0.533 109 S N 0.418 116.128 115.700 0.017 0.000 2.555 109 S HA -0.016 4.454 4.470 0.001 0.000 0.230 109 S C 1.359 175.969 174.600 0.015 0.000 0.978 109 S CA 0.657 58.865 58.200 0.013 0.000 0.934 109 S CB -0.394 62.801 63.200 -0.008 0.000 0.766 109 S HN 0.720 nan 8.310 nan 0.000 0.533 110 R N -0.046 120.462 120.500 0.013 0.000 2.546 110 R HA 0.374 4.714 4.340 0.001 0.000 0.320 110 R C 1.499 177.848 176.300 0.082 0.000 1.021 110 R CA 0.092 56.203 56.100 0.019 0.000 1.088 110 R CB 0.257 30.568 30.300 0.019 0.000 1.278 110 R HN 0.289 nan 8.270 nan 0.000 0.557 111 V N 1.013 121.043 119.914 0.194 0.000 2.407 111 V HA -0.257 3.864 4.120 0.001 0.000 0.248 111 V C 1.222 177.366 176.094 0.083 0.000 1.055 111 V CA 2.153 64.589 62.300 0.226 0.000 1.049 111 V CB -0.006 31.924 31.823 0.177 0.000 0.662 111 V HN 0.279 nan 8.190 nan 0.000 0.455 112 D N -0.342 120.068 120.400 0.016 0.000 2.144 112 D HA -0.143 4.498 4.640 0.001 0.000 0.200 112 D C 2.214 178.429 176.300 -0.141 0.000 0.978 112 D CA 1.474 55.453 54.000 -0.035 0.000 0.833 112 D CB -0.096 40.681 40.800 -0.038 0.000 0.961 112 D HN 0.641 nan 8.370 nan 0.000 0.470 113 E N 0.143 120.201 120.200 -0.236 0.000 2.047 113 E HA -0.177 4.173 4.350 0.001 0.000 0.191 113 E C 2.119 178.220 176.600 -0.832 0.000 0.987 113 E CA 0.716 56.843 56.400 -0.455 0.000 0.799 113 E CB 0.073 29.511 29.700 -0.437 0.000 0.752 113 E HN -0.016 nan 8.360 nan 0.000 0.449 114 R N 0.262 120.203 120.500 -0.930 0.000 2.073 114 R HA -0.147 4.193 4.340 0.001 0.000 0.234 114 R C 1.169 176.952 176.300 -0.862 0.000 1.134 114 R CA 1.701 57.147 56.100 -1.090 0.000 0.952 114 R CB -0.390 29.453 30.300 -0.762 0.000 0.850 114 R HN 0.250 nan 8.270 nan 0.000 0.433 115 W N -1.577 119.584 121.300 -0.231 0.000 3.103 115 W HA 0.404 5.064 4.660 0.001 0.000 0.325 115 W C 2.090 178.584 176.519 -0.041 0.000 1.170 115 W CA -0.541 56.742 57.345 -0.103 0.000 1.712 115 W CB 0.456 29.878 29.460 -0.062 0.000 1.068 115 W HN 0.092 nan 8.180 nan 0.000 0.592 116 R N -0.315 120.223 120.500 0.064 0.000 2.977 116 R HA 0.020 4.361 4.340 0.001 0.000 0.161 116 R C 1.097 177.390 176.300 -0.012 0.000 0.805 116 R CA 0.767 56.891 56.100 0.039 0.000 1.044 116 R CB -0.102 30.135 30.300 -0.105 0.000 1.433 116 R HN -0.097 nan 8.270 nan 0.000 0.570 117 D N 0.028 120.378 120.400 -0.082 0.000 2.327 117 D HA 0.179 4.819 4.640 0.001 0.000 0.205 117 D C 0.585 176.824 176.300 -0.101 0.000 0.989 117 D CA 1.204 55.160 54.000 -0.073 0.000 0.873 117 D CB 0.948 41.705 40.800 -0.071 0.000 0.955 117 D HN 0.493 nan 8.370 nan 0.000 0.515 118 G N 0.744 109.413 108.800 -0.218 0.000 2.663 118 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 118 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 118 G C -0.994 173.748 174.900 -0.263 0.000 1.246 118 G CA -0.848 44.089 45.100 -0.272 0.000 0.795 118 G HN 0.103 nan 8.290 nan 0.000 0.627 119 W N 1.029 122.306 121.300 -0.039 0.000 2.257 119 W HA 0.409 5.069 4.660 0.001 0.000 0.337 119 W C 1.787 178.287 176.519 -0.032 0.000 1.321 119 W CA 0.511 57.830 57.345 -0.044 0.000 1.267 119 W CB 0.223 29.651 29.460 -0.054 0.000 1.187 119 W HN 1.227 nan 8.180 nan 0.000 0.565 120 K N 2.298 122.823 120.400 0.209 0.000 2.281 120 K HA -0.220 4.101 4.320 0.001 0.000 0.203 120 K C 1.049 177.705 176.600 0.094 0.000 1.046 120 K CA 1.965 58.317 56.287 0.109 0.000 0.938 120 K CB -0.817 31.732 32.500 0.082 0.000 0.737 120 K HN 0.705 nan 8.250 nan 0.000 0.458 121 D N -1.216 119.255 120.400 0.118 0.000 2.323 121 D HA 0.134 4.774 4.640 0.001 0.000 0.239 121 D C 1.092 177.432 176.300 0.067 0.000 1.129 121 D CA 0.621 54.660 54.000 0.065 0.000 0.865 121 D CB -0.669 40.147 40.800 0.027 0.000 0.913 121 D HN 0.568 nan 8.370 nan 0.000 0.517 122 G N -0.089 108.764 108.800 0.088 0.000 2.180 122 G HA2 -0.435 3.526 3.960 0.001 0.000 0.263 122 G HA3 -0.435 3.526 3.960 0.001 0.000 0.263 122 G C 1.360 176.310 174.900 0.083 0.000 0.989 122 G CA 1.085 46.228 45.100 0.072 0.000 0.692 122 G HN 0.735 nan 8.290 nan 0.000 0.526 123 S N -1.446 114.326 115.700 0.120 0.000 2.402 123 S HA 0.085 4.555 4.470 0.001 0.000 0.233 123 S C 1.693 176.369 174.600 0.127 0.000 1.030 123 S CA 1.710 59.978 58.200 0.112 0.000 1.003 123 S CB -0.236 63.033 63.200 0.116 0.000 0.813 123 S HN 0.929 nan 8.310 nan 0.000 0.477 124 C N 0.000 119.389 119.300 0.148 0.000 2.653 124 C HA 0.000 4.461 4.460 0.001 0.000 0.325 124 C CA 0.000 59.079 59.018 0.101 0.000 1.963 124 C CB 0.000 27.785 27.740 0.075 0.000 2.134 124 C HN 0.000 nan 8.230 nan 0.000 0.568