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 3dvt_1_C DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.627 176.600 0.045 0.000 0.988 5 K CA 0.000 56.301 56.287 0.023 0.000 0.838 5 K CB 0.000 32.506 32.500 0.010 0.000 1.064 6 A N 0.901 123.744 122.820 0.038 0.000 2.462 6 A HA 0.634 4.952 4.320 -0.004 0.000 0.243 6 A C 0.112 177.736 177.584 0.066 0.000 1.076 6 A CA -0.076 52.008 52.037 0.078 0.000 0.773 6 A CB 0.420 19.387 19.000 -0.055 0.000 1.010 6 A HN 1.405 nan 8.150 nan 0.000 0.493 7 V N 4.773 124.767 119.914 0.133 0.000 2.326 7 V HA 0.185 4.303 4.120 -0.004 0.000 0.281 7 V C -0.308 175.857 176.094 0.120 0.000 1.015 7 V CA -0.552 61.805 62.300 0.096 0.000 0.823 7 V CB 0.946 32.814 31.823 0.075 0.000 1.009 7 V HN 0.664 nan 8.190 nan 0.000 0.436 8 I N 5.546 126.153 120.570 0.061 0.000 2.421 8 I HA 0.246 4.413 4.170 -0.004 0.000 0.291 8 I C 1.332 177.474 176.117 0.041 0.000 1.089 8 I CA 0.183 61.518 61.300 0.059 0.000 1.354 8 I CB 0.702 38.716 38.000 0.024 0.000 1.413 8 I HN 0.590 nan 8.210 nan 0.000 0.513 9 K N 3.993 124.385 120.400 -0.013 0.000 2.211 9 K HA 0.048 4.365 4.320 -0.004 0.000 0.201 9 K C 0.314 176.999 176.600 0.141 0.000 1.052 9 K CA 0.620 56.901 56.287 -0.011 0.000 0.973 9 K CB 0.078 32.410 32.500 -0.280 0.000 0.766 9 K HN 0.556 nan 8.250 nan 0.000 0.466 10 N N -0.678 118.155 118.700 0.222 0.000 2.718 10 N HA 0.266 5.004 4.740 -0.004 0.000 0.260 10 N C -2.231 173.510 175.510 0.387 0.000 1.089 10 N CA -0.132 53.117 53.050 0.332 0.000 1.021 10 N CB 1.531 40.309 38.487 0.485 0.000 1.618 10 N HN 0.040 nan 8.380 nan 0.000 0.554 11 A N 2.168 125.154 122.820 0.276 0.000 2.486 11 A HA 0.625 4.943 4.320 -0.004 0.000 0.300 11 A C -1.657 176.050 177.584 0.204 0.000 1.048 11 A CA -0.535 51.654 52.037 0.253 0.000 0.696 11 A CB 1.496 20.576 19.000 0.133 0.000 1.278 11 A HN 0.553 nan 8.150 nan 0.000 0.405 12 D N 1.526 122.056 120.400 0.217 0.000 2.364 12 D HA 0.548 5.186 4.640 -0.004 0.000 0.251 12 D C -0.857 175.520 176.300 0.128 0.000 1.282 12 D CA 0.122 54.212 54.000 0.150 0.000 0.927 12 D CB 0.255 41.158 40.800 0.172 0.000 1.267 12 D HN 0.662 nan 8.370 nan 0.000 0.531 13 M N 2.181 121.825 119.600 0.073 0.000 2.529 13 M HA 0.202 4.680 4.480 -0.004 0.000 0.291 13 M C -1.308 174.994 176.300 0.003 0.000 1.093 13 M CA -0.457 54.858 55.300 0.024 0.000 0.890 13 M CB 1.610 34.245 32.600 0.058 0.000 1.794 13 M HN 0.271 nan 8.290 nan 0.000 0.524 14 S N 1.742 117.425 115.700 -0.028 0.000 2.568 14 S HA 0.078 4.545 4.470 -0.004 0.000 0.282 14 S C 0.740 175.335 174.600 -0.009 0.000 1.338 14 S CA 0.538 58.730 58.200 -0.014 0.000 1.045 14 S CB 1.402 64.593 63.200 -0.015 0.000 0.873 14 S HN 0.859 nan 8.310 nan 0.000 0.516 15 E N 1.510 121.708 120.200 -0.003 0.000 2.097 15 E HA -0.260 4.087 4.350 -0.004 0.000 0.196 15 E C 1.857 178.454 176.600 -0.006 0.000 1.000 15 E CA 2.215 58.611 56.400 -0.008 0.000 0.804 15 E CB -0.495 29.203 29.700 -0.003 0.000 0.740 15 E HN 0.922 nan 8.360 nan 0.000 0.454 16 E N -0.371 119.834 120.200 0.009 0.000 2.058 16 E HA -0.260 4.088 4.350 -0.004 0.000 0.194 16 E C 2.191 178.814 176.600 0.039 0.000 0.997 16 E CA 1.746 58.162 56.400 0.027 0.000 0.801 16 E CB -0.322 29.404 29.700 0.045 0.000 0.746 16 E HN 0.452 nan 8.360 nan 0.000 0.450 17 M N 0.098 119.704 119.600 0.010 0.000 2.229 17 M HA -0.189 4.289 4.480 -0.004 0.000 0.264 17 M C 2.131 178.455 176.300 0.039 0.000 1.063 17 M CA 1.472 56.753 55.300 -0.032 0.000 1.114 17 M CB 0.089 32.565 32.600 -0.207 0.000 1.387 17 M HN 0.163 nan 8.290 nan 0.000 0.420 18 Q N -0.341 119.454 119.800 -0.009 0.000 2.084 18 Q HA -0.268 4.069 4.340 -0.004 0.000 0.202 18 Q C 2.057 177.994 176.000 -0.106 0.000 0.978 18 Q CA 1.674 57.436 55.803 -0.070 0.000 0.844 18 Q CB -0.231 28.454 28.738 -0.089 0.000 0.898 18 Q HN 0.486 nan 8.270 nan 0.000 0.426 19 Q N 1.106 120.875 119.800 -0.052 0.000 2.084 19 Q HA -0.176 4.161 4.340 -0.004 0.000 0.202 19 Q C 1.366 177.374 176.000 0.014 0.000 0.978 19 Q CA 1.605 57.383 55.803 -0.043 0.000 0.844 19 Q CB -0.120 28.607 28.738 -0.018 0.000 0.898 19 Q HN 0.304 nan 8.270 nan 0.000 0.426 20 D N -0.504 119.950 120.400 0.090 0.000 2.117 20 D HA -0.147 4.491 4.640 -0.004 0.000 0.197 20 D C 1.581 178.063 176.300 0.304 0.000 0.987 20 D CA 1.439 55.546 54.000 0.180 0.000 0.829 20 D CB -0.224 40.700 40.800 0.207 0.000 0.961 20 D HN 0.389 nan 8.370 nan 0.000 0.460 21 A N 0.719 123.715 122.820 0.294 0.000 1.858 21 A HA -0.145 4.172 4.320 -0.004 0.000 0.216 21 A C 2.585 180.184 177.584 0.024 0.000 1.190 21 A CA 1.343 53.430 52.037 0.084 0.000 0.617 21 A CB -0.833 18.085 19.000 -0.136 0.000 0.827 21 A HN 0.143 nan 8.150 nan 0.000 0.443 22 V N 0.719 120.509 119.914 -0.207 0.000 2.407 22 V HA -0.242 3.876 4.120 -0.004 0.000 0.248 22 V C 2.148 178.251 176.094 0.015 0.000 1.055 22 V CA 2.311 64.467 62.300 -0.240 0.000 1.049 22 V CB -0.797 30.799 31.823 -0.378 0.000 0.662 22 V HN 0.515 nan 8.190 nan 0.000 0.455 23 D N -0.831 119.593 120.400 0.040 0.000 2.103 23 D HA -0.158 4.479 4.640 -0.004 0.000 0.199 23 D C 2.194 178.572 176.300 0.132 0.000 0.978 23 D CA 1.647 55.692 54.000 0.075 0.000 0.829 23 D CB -0.633 40.207 40.800 0.066 0.000 0.981 23 D HN 0.520 nan 8.370 nan 0.000 0.464 24 C N 1.551 120.968 119.300 0.194 0.000 2.413 24 C HA -0.093 4.365 4.460 -0.004 0.000 0.277 24 C C 2.940 178.078 174.990 0.246 0.000 1.228 24 C CA 1.734 60.918 59.018 0.276 0.000 1.731 24 C CB -1.083 26.870 27.740 0.356 0.000 2.042 24 C HN 0.334 nan 8.230 nan 0.000 0.468 25 A N -0.456 122.493 122.820 0.216 0.000 1.978 25 A HA -0.141 4.177 4.320 -0.004 0.000 0.220 25 A C 2.274 179.921 177.584 0.105 0.000 1.170 25 A CA 2.604 54.751 52.037 0.182 0.000 0.636 25 A CB -1.247 17.948 19.000 0.324 0.000 0.810 25 A HN 0.694 nan 8.150 nan 0.000 0.448 26 T N 0.024 114.641 114.554 0.106 0.000 2.746 26 T HA -0.171 4.177 4.350 -0.004 0.000 0.267 26 T C 2.043 176.737 174.700 -0.009 0.000 1.039 26 T CA 1.748 63.878 62.100 0.051 0.000 1.142 26 T CB -0.250 68.648 68.868 0.051 0.000 0.866 26 T HN 0.668 nan 8.240 nan 0.000 0.444 27 Q N 0.645 120.441 119.800 -0.006 0.000 2.084 27 Q HA 0.009 4.346 4.340 -0.004 0.000 0.202 27 Q C 2.703 178.495 176.000 -0.348 0.000 0.978 27 Q CA 1.398 57.147 55.803 -0.089 0.000 0.844 27 Q CB -0.300 28.472 28.738 0.056 0.000 0.898 27 Q HN 0.545 nan 8.270 nan 0.000 0.426 28 A N 0.677 123.229 122.820 -0.446 0.000 1.898 28 A HA -0.125 4.192 4.320 -0.004 0.000 0.216 28 A C 2.035 179.490 177.584 -0.215 0.000 1.181 28 A CA 1.003 52.678 52.037 -0.603 0.000 0.620 28 A CB -0.535 18.288 19.000 -0.295 0.000 0.819 28 A HN 0.275 nan 8.150 nan 0.000 0.442 29 L N -0.683 120.475 121.223 -0.109 0.000 2.141 29 L HA -0.152 4.186 4.340 -0.004 0.000 0.209 29 L C 2.439 179.263 176.870 -0.076 0.000 1.094 29 L CA 1.294 56.105 54.840 -0.048 0.000 0.763 29 L CB -0.381 41.671 42.059 -0.011 0.000 0.908 29 L HN 0.446 nan 8.230 nan 0.000 0.437 30 E N -0.285 119.847 120.200 -0.113 0.000 2.150 30 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 30 E C 2.034 178.529 176.600 -0.175 0.000 0.985 30 E CA 0.878 57.210 56.400 -0.114 0.000 0.814 30 E CB 0.118 29.759 29.700 -0.098 0.000 0.752 30 E HN 0.332 nan 8.360 nan 0.000 0.466 31 K N -0.369 119.853 120.400 -0.296 0.000 2.099 31 K HA 0.011 4.328 4.320 -0.004 0.000 0.203 31 K C -0.198 176.077 176.600 -0.543 0.000 1.047 31 K CA 0.574 56.565 56.287 -0.494 0.000 0.963 31 K CB 0.380 32.423 32.500 -0.761 0.000 0.759 31 K HN -0.060 nan 8.250 nan 0.000 0.451 32 Y N 0.181 120.413 120.300 -0.114 0.000 2.468 32 Y HA 0.284 4.831 4.550 -0.004 0.000 0.342 32 Y C 0.670 176.541 175.900 -0.049 0.000 1.021 32 Y CA -1.066 56.994 58.100 -0.067 0.000 1.079 32 Y CB 1.613 40.036 38.460 -0.061 0.000 1.226 32 Y HN -0.037 nan 8.280 nan 0.000 0.460 33 N N 1.032 119.824 118.700 0.153 0.000 2.454 33 N HA 0.152 4.890 4.740 -0.004 0.000 0.177 33 N C -0.110 175.440 175.510 0.066 0.000 1.049 33 N CA 0.474 53.572 53.050 0.081 0.000 0.887 33 N CB 0.659 39.178 38.487 0.054 0.000 1.095 33 N HN 0.519 nan 8.380 nan 0.000 0.446 34 I N 1.955 122.568 120.570 0.071 0.000 2.471 34 I HA 0.013 4.180 4.170 -0.004 0.000 0.286 34 I C 1.378 177.493 176.117 -0.004 0.000 1.079 34 I CA -0.039 61.275 61.300 0.024 0.000 1.398 34 I CB 1.034 39.040 38.000 0.009 0.000 1.403 34 I HN -0.019 nan 8.210 nan 0.000 0.530 35 E N 4.733 124.930 120.200 -0.005 0.000 2.153 35 E HA -0.242 4.106 4.350 -0.004 0.000 0.194 35 E C 1.931 178.506 176.600 -0.043 0.000 0.988 35 E CA 1.080 57.472 56.400 -0.014 0.000 0.811 35 E CB 0.047 29.744 29.700 -0.004 0.000 0.746 35 E HN 0.542 nan 8.360 nan 0.000 0.466 36 K N 0.978 121.346 120.400 -0.054 0.000 2.155 36 K HA -0.164 4.154 4.320 -0.004 0.000 0.203 36 K C 1.088 177.616 176.600 -0.119 0.000 1.052 36 K CA 1.459 57.703 56.287 -0.071 0.000 0.948 36 K CB 0.155 32.620 32.500 -0.058 0.000 0.728 36 K HN -0.047 nan 8.250 nan 0.000 0.448 37 D N 1.266 121.554 120.400 -0.186 0.000 2.117 37 D HA -0.135 4.502 4.640 -0.004 0.000 0.197 37 D C 1.961 178.038 176.300 -0.372 0.000 0.987 37 D CA 1.127 54.870 54.000 -0.428 0.000 0.829 37 D CB -0.130 40.283 40.800 -0.645 0.000 0.961 37 D HN 0.296 nan 8.370 nan 0.000 0.460 38 I N 1.135 121.625 120.570 -0.134 0.000 2.142 38 I HA -0.252 3.915 4.170 -0.004 0.000 0.240 38 I C 2.498 178.631 176.117 0.027 0.000 1.078 38 I CA 1.098 62.399 61.300 0.001 0.000 1.343 38 I CB -0.269 37.742 38.000 0.017 0.000 1.046 38 I HN -0.074 nan 8.210 nan 0.000 0.405 39 A N 0.843 123.652 122.820 -0.019 0.000 1.873 39 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 39 A C 2.553 180.140 177.584 0.006 0.000 1.193 39 A CA 2.243 54.271 52.037 -0.015 0.000 0.629 39 A CB -1.101 17.874 19.000 -0.041 0.000 0.826 39 A HN 0.450 nan 8.150 nan 0.000 0.447 40 A N -1.592 121.217 122.820 -0.019 0.000 1.917 40 A HA -0.185 4.133 4.320 -0.004 0.000 0.219 40 A C 2.159 179.770 177.584 0.044 0.000 1.182 40 A CA 1.839 53.869 52.037 -0.012 0.000 0.633 40 A CB -0.927 18.036 19.000 -0.061 0.000 0.819 40 A HN 0.791 nan 8.150 nan 0.000 0.448 41 Y N 0.423 120.695 120.300 -0.046 0.000 2.097 41 Y HA -0.241 4.307 4.550 -0.004 0.000 0.282 41 Y C 2.105 178.035 175.900 0.049 0.000 1.152 41 Y CA 2.128 60.253 58.100 0.042 0.000 1.136 41 Y CB -0.250 38.298 38.460 0.147 0.000 0.975 41 Y HN 0.287 nan 8.280 nan 0.000 0.498 42 I N 0.324 121.067 120.570 0.287 0.000 2.142 42 I HA -0.331 3.837 4.170 -0.004 0.000 0.240 42 I C 2.632 178.764 176.117 0.024 0.000 1.078 42 I CA 1.594 62.986 61.300 0.153 0.000 1.343 42 I CB -0.625 37.416 38.000 0.069 0.000 1.046 42 I HN 0.171 nan 8.210 nan 0.000 0.405 43 K N 1.996 122.400 120.400 0.006 0.000 2.015 43 K HA -0.261 4.056 4.320 -0.004 0.000 0.216 43 K C 2.037 178.660 176.600 0.039 0.000 1.052 43 K CA 2.003 58.302 56.287 0.020 0.000 0.937 43 K CB -0.291 32.220 32.500 0.018 0.000 0.719 43 K HN 0.284 nan 8.250 nan 0.000 0.446 44 K N 0.471 120.871 120.400 0.001 0.000 2.063 44 K HA -0.188 4.130 4.320 -0.004 0.000 0.208 44 K C 2.316 178.886 176.600 -0.051 0.000 1.048 44 K CA 1.787 58.057 56.287 -0.028 0.000 0.928 44 K CB -0.144 32.314 32.500 -0.069 0.000 0.713 44 K HN 0.355 nan 8.250 nan 0.000 0.442 45 E N -0.093 120.054 120.200 -0.088 0.000 2.106 45 E HA -0.158 4.190 4.350 -0.004 0.000 0.192 45 E C 1.728 178.310 176.600 -0.030 0.000 0.984 45 E CA 0.912 57.258 56.400 -0.090 0.000 0.806 45 E CB 0.021 29.661 29.700 -0.100 0.000 0.750 45 E HN 0.167 nan 8.360 nan 0.000 0.458 46 F N 1.454 121.268 119.950 -0.228 0.000 2.206 46 F HA -0.126 4.398 4.527 -0.005 0.000 0.298 46 F C 1.983 177.657 175.800 -0.209 0.000 1.090 46 F CA 1.105 58.867 58.000 -0.395 0.000 1.323 46 F CB -0.087 38.344 39.000 -0.948 0.000 1.028 46 F HN 0.021 nan 8.300 nan 0.000 0.492 47 D N -0.078 120.407 120.400 0.141 0.000 2.149 47 D HA -0.191 4.447 4.640 -0.004 0.000 0.198 47 D C 2.185 178.547 176.300 0.102 0.000 0.990 47 D CA 1.171 55.317 54.000 0.244 0.000 0.839 47 D CB -0.199 40.693 40.800 0.154 0.000 0.948 47 D HN 0.232 nan 8.370 nan 0.000 0.460 48 K N 0.652 121.053 120.400 0.002 0.000 2.044 48 K HA -0.044 4.273 4.320 -0.004 0.000 0.204 48 K C 1.997 178.518 176.600 -0.131 0.000 1.049 48 K CA 0.780 57.032 56.287 -0.058 0.000 0.945 48 K CB 0.262 32.711 32.500 -0.085 0.000 0.724 48 K HN -0.086 nan 8.250 nan 0.000 0.440 49 K N -0.687 119.565 120.400 -0.245 0.000 2.009 49 K HA -0.161 4.157 4.320 -0.004 0.000 0.210 49 K C 1.244 177.518 176.600 -0.544 0.000 1.049 49 K CA 1.744 57.727 56.287 -0.506 0.000 0.929 49 K CB -0.049 31.962 32.500 -0.814 0.000 0.714 49 K HN 0.225 nan 8.250 nan 0.000 0.440 50 Y N 0.210 120.438 120.300 -0.120 0.000 2.612 50 Y HA 0.231 4.779 4.550 -0.003 0.000 0.250 50 Y C -0.817 175.240 175.900 0.261 0.000 1.175 50 Y CA -0.728 57.427 58.100 0.092 0.000 1.205 50 Y CB 0.115 38.691 38.460 0.194 0.000 1.201 50 Y HN 0.147 nan 8.280 nan 0.000 0.532 51 N N -0.269 118.600 118.700 0.281 0.000 4.518 51 N HA -0.125 4.612 4.740 -0.004 0.000 0.343 51 N C -3.058 172.630 175.510 0.296 0.000 2.025 51 N CA -0.523 52.654 53.050 0.212 0.000 2.870 51 N CB -0.415 38.157 38.487 0.141 0.000 0.383 51 N HN -0.067 nan 8.380 nan 0.000 0.733 52 P HA 0.051 nan 4.420 nan 0.000 0.271 52 P C -0.707 176.529 177.300 -0.108 0.000 1.233 52 P CA 0.295 63.443 63.100 0.079 0.000 0.789 52 P CB 0.483 32.197 31.700 0.022 0.000 0.951 53 T N 1.546 115.930 114.554 -0.283 0.000 2.809 53 T HA 0.348 4.696 4.350 -0.004 0.000 0.284 53 T C -0.755 173.585 174.700 -0.600 0.000 0.992 53 T CA -0.100 61.822 62.100 -0.296 0.000 0.957 53 T CB 0.198 68.921 68.868 -0.243 0.000 0.942 53 T HN 0.277 nan 8.240 nan 0.000 0.439 54 W N 2.271 123.323 121.300 -0.413 0.000 2.497 54 W HA 0.545 5.205 4.660 -0.000 0.000 0.359 54 W C 0.525 176.524 176.519 -0.867 0.000 1.131 54 W CA -0.628 56.418 57.345 -0.497 0.000 1.280 54 W CB 0.834 30.212 29.460 -0.138 0.000 1.319 54 W HN 0.541 nan 8.180 nan 0.000 0.626 55 H N 0.922 119.883 119.070 -0.181 0.000 2.806 55 H HA 0.497 5.051 4.556 -0.004 0.000 0.367 55 H C -1.073 174.175 175.328 -0.134 0.000 1.136 55 H CA -0.952 54.932 56.048 -0.272 0.000 1.178 55 H CB 1.813 31.207 29.762 -0.613 0.000 1.718 55 H HN 0.446 nan 8.280 nan 0.000 0.540 56 C N 4.911 124.243 119.300 0.054 0.000 2.686 56 C HA 0.598 5.056 4.460 -0.004 0.000 0.318 56 C C -1.261 173.717 174.990 -0.019 0.000 1.160 56 C CA -0.453 58.579 59.018 0.023 0.000 1.396 56 C CB 0.163 27.891 27.740 -0.020 0.000 1.924 56 C HN 0.671 nan 8.230 nan 0.000 0.471 57 I N 6.124 126.650 120.570 -0.074 0.000 2.465 57 I HA 0.558 4.725 4.170 -0.004 0.000 0.291 57 I C -0.510 175.502 176.117 -0.174 0.000 1.014 57 I CA -0.490 60.678 61.300 -0.220 0.000 1.093 57 I CB 1.627 39.317 38.000 -0.517 0.000 1.267 57 I HN 0.387 nan 8.210 nan 0.000 0.431 58 V N 4.702 124.538 119.914 -0.129 0.000 2.531 58 V HA 0.964 5.081 4.120 -0.004 0.000 0.301 58 V C 0.319 176.438 176.094 0.041 0.000 1.034 58 V CA -0.247 62.041 62.300 -0.019 0.000 0.865 58 V CB 1.663 33.467 31.823 -0.033 0.000 0.995 58 V HN 1.064 nan 8.190 nan 0.000 0.424 59 G N 3.894 112.819 108.800 0.208 0.000 2.490 59 G HA2 0.406 4.364 3.960 -0.004 0.000 0.308 59 G HA3 0.406 4.364 3.960 -0.004 0.000 0.308 59 G C -0.286 174.740 174.900 0.211 0.000 1.286 59 G CA -0.620 44.606 45.100 0.210 0.000 0.825 59 G HN 0.460 nan 8.290 nan 0.000 0.479 60 R N -0.467 120.145 120.500 0.186 0.000 2.254 60 R HA 0.284 4.622 4.340 -0.004 0.000 0.193 60 R C 0.344 176.740 176.300 0.160 0.000 0.929 60 R CA 0.209 56.404 56.100 0.159 0.000 1.038 60 R CB 0.562 30.937 30.300 0.126 0.000 1.009 60 R HN 0.410 nan 8.270 nan 0.000 0.512 61 N N 0.657 119.452 118.700 0.159 0.000 2.812 61 N HA 0.107 4.845 4.740 -0.004 0.000 0.262 61 N C -1.755 173.868 175.510 0.189 0.000 1.241 61 N CA -0.259 52.859 53.050 0.113 0.000 0.854 61 N CB 0.994 39.548 38.487 0.111 0.000 1.506 61 N HN -0.040 nan 8.380 nan 0.000 0.576 62 F N 0.237 120.245 119.950 0.096 0.000 2.713 62 F HA 0.855 5.378 4.527 -0.005 0.000 0.311 62 F C -0.459 175.348 175.800 0.012 0.000 1.141 62 F CA -0.807 57.214 58.000 0.035 0.000 0.939 62 F CB 0.920 39.914 39.000 -0.010 0.000 1.325 62 F HN 0.159 nan 8.300 nan 0.000 0.453 63 G N -0.114 108.829 108.800 0.238 0.000 2.630 63 G HA2 0.694 4.651 3.960 -0.004 0.000 0.296 63 G HA3 0.694 4.651 3.960 -0.004 0.000 0.296 63 G C -1.748 173.239 174.900 0.146 0.000 1.285 63 G CA -0.670 44.492 45.100 0.103 0.000 0.958 63 G HN 1.402 nan 8.290 nan 0.000 0.479 64 S N -1.186 114.551 115.700 0.063 0.000 2.537 64 S HA 0.657 5.125 4.470 -0.004 0.000 0.270 64 S C -1.992 172.659 174.600 0.085 0.000 1.142 64 S CA -0.759 57.471 58.200 0.050 0.000 0.870 64 S CB 2.020 65.215 63.200 -0.008 0.000 1.112 64 S HN 0.899 nan 8.310 nan 0.000 0.466 65 Y N 2.386 122.645 120.300 -0.068 0.000 2.445 65 Y HA 0.542 5.085 4.550 -0.011 0.000 0.332 65 Y C -0.621 175.211 175.900 -0.113 0.000 1.037 65 Y CA -0.515 57.535 58.100 -0.084 0.000 1.296 65 Y CB 1.402 39.827 38.460 -0.059 0.000 1.099 65 Y HN 0.969 nan 8.280 nan 0.000 0.496 66 V N 1.045 120.739 119.914 -0.367 0.000 3.001 66 V HA 0.703 4.820 4.120 -0.004 0.000 0.314 66 V C -0.472 175.416 176.094 -0.344 0.000 1.099 66 V CA -0.737 61.355 62.300 -0.346 0.000 0.989 66 V CB 2.001 33.400 31.823 -0.707 0.000 1.040 66 V HN 0.551 nan 8.190 nan 0.000 0.434 67 T N 3.725 118.174 114.554 -0.175 0.000 2.794 67 T HA 0.493 4.841 4.350 -0.004 0.000 0.304 67 T C -0.370 174.333 174.700 0.005 0.000 0.973 67 T CA 0.147 62.164 62.100 -0.139 0.000 0.972 67 T CB -0.745 68.081 68.868 -0.070 0.000 0.952 67 T HN 1.141 nan 8.240 nan 0.000 0.509 68 H N 0.166 119.221 119.070 -0.026 0.000 2.502 68 H HA 0.717 5.274 4.556 0.001 0.000 0.338 68 H C -0.139 175.259 175.328 0.117 0.000 1.155 68 H CA -1.190 54.967 56.048 0.182 0.000 1.237 68 H CB 0.734 30.675 29.762 0.299 0.000 1.534 68 H HN 0.214 nan 8.280 nan 0.000 0.523 69 E N 1.574 121.912 120.200 0.229 0.000 2.366 69 E HA 0.091 4.438 4.350 -0.004 0.000 0.266 69 E C -0.435 176.384 176.600 0.365 0.000 1.015 69 E CA -0.209 56.273 56.400 0.137 0.000 0.906 69 E CB 0.178 29.841 29.700 -0.061 0.000 0.979 69 E HN 0.714 nan 8.360 nan 0.000 0.443 70 T N 6.465 121.147 114.554 0.214 0.000 2.934 70 T HA 0.034 4.382 4.350 -0.004 0.000 0.306 70 T C 0.262 175.152 174.700 0.317 0.000 1.042 70 T CA 0.035 62.280 62.100 0.242 0.000 1.145 70 T CB 0.224 69.149 68.868 0.095 0.000 0.982 70 T HN 0.527 nan 8.240 nan 0.000 0.544 71 R N 0.750 121.381 120.500 0.218 0.000 3.919 71 R HA -0.143 4.195 4.340 -0.004 0.000 0.412 71 R C -0.534 175.613 176.300 -0.256 0.000 1.102 71 R CA 0.921 57.008 56.100 -0.020 0.000 1.082 71 R CB -2.576 27.649 30.300 -0.126 0.000 1.671 71 R HN 0.882 nan 8.270 nan 0.000 0.540 72 H N -1.425 117.809 119.070 0.272 0.000 2.674 72 H HA 0.475 5.028 4.556 -0.005 0.000 0.235 72 H C -1.091 174.449 175.328 0.354 0.000 1.330 72 H CA -0.199 56.015 56.048 0.276 0.000 1.052 72 H CB 0.350 30.139 29.762 0.044 0.000 1.954 72 H HN 0.124 nan 8.280 nan 0.000 0.566 73 F N 1.393 121.404 119.950 0.102 0.000 2.588 73 F HA 0.558 5.085 4.527 -0.000 0.000 0.318 73 F C -1.980 173.841 175.800 0.034 0.000 1.155 73 F CA -1.103 56.862 58.000 -0.058 0.000 0.967 73 F CB 1.250 39.723 39.000 -0.878 0.000 1.236 73 F HN 0.107 nan 8.300 nan 0.000 0.455 74 I N 6.225 126.562 120.570 -0.389 0.000 2.722 74 I HA 0.449 4.616 4.170 -0.004 0.000 0.295 74 I C -2.339 173.628 176.117 -0.249 0.000 1.161 74 I CA -0.844 60.361 61.300 -0.159 0.000 1.032 74 I CB 2.091 40.136 38.000 0.075 0.000 1.244 74 I HN 0.651 nan 8.210 nan 0.000 0.421 75 Y N 8.721 128.936 120.300 -0.141 0.000 2.322 75 Y HA 0.648 5.196 4.550 -0.003 0.000 0.324 75 Y C -1.828 174.121 175.900 0.082 0.000 1.027 75 Y CA -1.547 56.490 58.100 -0.105 0.000 1.179 75 Y CB 1.110 39.534 38.460 -0.059 0.000 1.136 75 Y HN 0.438 nan 8.280 nan 0.000 0.449 76 F N 3.374 123.128 119.950 -0.326 0.000 2.645 76 F HA 0.706 5.230 4.527 -0.005 0.000 0.310 76 F C -2.367 173.182 175.800 -0.418 0.000 1.102 76 F CA -1.899 55.897 58.000 -0.340 0.000 0.952 76 F CB 1.186 40.102 39.000 -0.141 0.000 1.326 76 F HN 0.250 nan 8.300 nan 0.000 0.456 77 Y N 1.705 121.958 120.300 -0.077 0.000 2.342 77 Y HA 0.642 5.190 4.550 -0.004 0.000 0.334 77 Y C -0.659 175.294 175.900 0.088 0.000 1.067 77 Y CA -0.765 57.281 58.100 -0.090 0.000 1.128 77 Y CB 1.887 40.279 38.460 -0.114 0.000 1.200 77 Y HN 0.600 nan 8.280 nan 0.000 0.464 78 L N 4.060 125.393 121.223 0.183 0.000 2.445 78 L HA 0.519 4.857 4.340 -0.004 0.000 0.252 78 L C 0.453 177.401 176.870 0.130 0.000 1.105 78 L CA 0.401 55.348 54.840 0.178 0.000 0.943 78 L CB -0.058 42.105 42.059 0.174 0.000 1.277 78 L HN 0.922 nan 8.230 nan 0.000 0.465 79 G N 2.017 110.893 108.800 0.126 0.000 2.536 79 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.277 79 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.277 79 G C 0.680 175.650 174.900 0.117 0.000 1.155 79 G CA 0.408 45.558 45.100 0.084 0.000 0.960 79 G HN 0.427 nan 8.290 nan 0.000 0.544 80 Q N -0.221 119.638 119.800 0.100 0.000 2.432 80 Q HA 0.297 4.635 4.340 -0.004 0.000 0.205 80 Q C 0.773 176.893 176.000 0.200 0.000 0.945 80 Q CA 0.566 56.440 55.803 0.118 0.000 0.924 80 Q CB 0.564 29.341 28.738 0.065 0.000 1.016 80 Q HN 0.356 nan 8.270 nan 0.000 0.503 81 V N 1.618 121.626 119.914 0.157 0.000 2.385 81 V HA 0.358 4.476 4.120 -0.004 0.000 0.269 81 V C -0.018 176.005 176.094 -0.118 0.000 1.043 81 V CA -0.586 61.747 62.300 0.055 0.000 0.906 81 V CB 0.980 32.810 31.823 0.012 0.000 0.995 81 V HN 0.118 nan 8.190 nan 0.000 0.467 82 A N 7.249 129.880 122.820 -0.316 0.000 2.327 82 A HA 0.803 5.120 4.320 -0.004 0.000 0.283 82 A C -0.434 176.977 177.584 -0.288 0.000 1.127 82 A CA -0.422 51.157 52.037 -0.763 0.000 0.810 82 A CB 0.385 18.739 19.000 -1.077 0.000 1.066 82 A HN 0.684 nan 8.150 nan 0.000 0.492 83 I N 3.018 123.301 120.570 -0.478 0.000 2.466 83 I HA 0.333 4.501 4.170 -0.004 0.000 0.289 83 I C -1.055 174.952 176.117 -0.184 0.000 1.026 83 I CA -0.469 60.567 61.300 -0.439 0.000 1.078 83 I CB 1.424 38.774 38.000 -1.083 0.000 1.249 83 I HN 0.596 nan 8.210 nan 0.000 0.429 84 L N 8.032 129.289 121.223 0.058 0.000 2.333 84 L HA 0.720 5.057 4.340 -0.004 0.000 0.280 84 L C -1.645 175.241 176.870 0.027 0.000 1.004 84 L CA -0.494 54.386 54.840 0.067 0.000 0.820 84 L CB 1.786 43.928 42.059 0.137 0.000 1.247 84 L HN 0.519 nan 8.230 nan 0.000 0.416 85 L N 6.850 128.079 121.223 0.010 0.000 2.439 85 L HA 0.812 5.149 4.340 -0.004 0.000 0.270 85 L C -1.517 175.546 176.870 0.321 0.000 0.972 85 L CA -0.271 54.627 54.840 0.098 0.000 0.836 85 L CB 1.461 43.456 42.059 -0.108 0.000 1.255 85 L HN 0.639 nan 8.230 nan 0.000 0.404 86 F N 2.002 122.124 119.950 0.286 0.000 2.668 86 F HA 0.690 5.214 4.527 -0.004 0.000 0.309 86 F C -1.371 174.527 175.800 0.163 0.000 1.117 86 F CA -1.108 57.068 58.000 0.294 0.000 0.951 86 F CB 1.290 40.440 39.000 0.250 0.000 1.323 86 F HN 0.297 nan 8.300 nan 0.000 0.451 87 K N 1.442 121.706 120.400 -0.226 0.000 2.130 87 K HA 0.509 4.826 4.320 -0.004 0.000 0.268 87 K C -0.334 176.306 176.600 0.067 0.000 0.983 87 K CA -0.974 55.019 56.287 -0.490 0.000 0.893 87 K CB 1.865 33.851 32.500 -0.857 0.000 1.066 87 K HN 0.744 nan 8.250 nan 0.000 0.450 88 S N 0.719 116.456 115.700 0.060 0.000 2.580 88 S HA 0.389 4.856 4.470 -0.004 0.000 0.274 88 S C 0.071 174.724 174.600 0.087 0.000 1.329 88 S CA -0.509 57.828 58.200 0.228 0.000 1.036 88 S CB 0.585 63.900 63.200 0.191 0.000 0.919 88 S HN 0.692 nan 8.310 nan 0.000 0.515 89 G N 0.000 108.854 108.800 0.090 0.000 5.446 89 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 89 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 89 G CA 0.000 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925