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 2hjd_1_C DATA FIRST_RESID 12 DATA SEQUENCE FELRPVIGLT RGLSSADIET LTANAIRLHR QLLEKADQLF QVLPDDIKIG DATA SEQUENCE TAAGGEQHLE YIEAMIEMHA QMSAVNTLVG LLGFIPKVS 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.791 175.800 -0.015 0.000 0.967 12 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 12 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 13 E N 0.322 120.512 120.200 -0.018 0.000 2.065 13 E HA 0.287 4.637 4.350 0.000 0.000 0.191 13 E C 0.541 177.132 176.600 -0.014 0.000 0.960 13 E CA 0.961 57.352 56.400 -0.016 0.000 0.824 13 E CB 0.102 29.792 29.700 -0.018 0.000 0.793 13 E HN 0.516 nan 8.360 nan 0.000 0.459 14 L N 2.820 124.034 121.223 -0.016 0.000 2.389 14 L HA 0.194 4.534 4.340 0.000 0.000 0.265 14 L C 0.873 177.735 176.870 -0.014 0.000 1.167 14 L CA -0.421 54.410 54.840 -0.014 0.000 1.045 14 L CB 0.267 42.317 42.059 -0.015 0.000 1.351 14 L HN 0.142 nan 8.230 nan 0.000 0.419 15 R N 1.880 122.373 120.500 -0.012 0.000 2.119 15 R HA -0.180 4.160 4.340 0.000 0.000 0.246 15 R C -0.582 175.711 176.300 -0.010 0.000 1.146 15 R CA 1.472 57.565 56.100 -0.011 0.000 0.962 15 R CB -1.690 28.605 30.300 -0.009 0.000 0.863 15 R HN 0.483 nan 8.270 nan 0.000 0.442 16 P HA -0.058 nan 4.420 nan 0.000 0.219 16 P C 1.439 178.732 177.300 -0.010 0.000 1.146 16 P CA 0.717 63.812 63.100 -0.009 0.000 0.808 16 P CB -0.013 31.682 31.700 -0.008 0.000 0.779 17 V N -0.500 119.407 119.914 -0.013 0.000 2.490 17 V HA -0.229 3.891 4.120 0.000 0.000 0.250 17 V C 2.216 178.301 176.094 -0.015 0.000 1.061 17 V CA 1.480 63.771 62.300 -0.015 0.000 1.064 17 V CB -1.038 30.773 31.823 -0.019 0.000 0.670 17 V HN 0.120 nan 8.190 nan 0.000 0.461 18 I N 0.915 121.477 120.570 -0.014 0.000 2.226 18 I HA -0.144 4.026 4.170 0.000 0.000 0.245 18 I C 2.567 178.678 176.117 -0.010 0.000 1.100 18 I CA 1.721 63.014 61.300 -0.013 0.000 1.374 18 I CB -0.875 37.118 38.000 -0.011 0.000 1.057 18 I HN 0.402 nan 8.210 nan 0.000 0.413 19 G N 0.867 109.662 108.800 -0.009 0.000 2.421 19 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 19 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 19 G C 1.721 176.617 174.900 -0.007 0.000 1.143 19 G CA 0.235 45.331 45.100 -0.007 0.000 0.784 19 G HN 0.249 nan 8.290 nan 0.000 0.541 20 L N 1.110 122.328 121.223 -0.008 0.000 2.141 20 L HA -0.020 4.320 4.340 0.000 0.000 0.209 20 L C 3.019 179.883 176.870 -0.009 0.000 1.094 20 L CA 1.625 56.460 54.840 -0.008 0.000 0.763 20 L CB -0.292 41.761 42.059 -0.009 0.000 0.908 20 L HN 0.405 nan 8.230 nan 0.000 0.437 21 T N -3.768 110.780 114.554 -0.011 0.000 3.044 21 T HA -0.020 4.330 4.350 0.000 0.000 0.250 21 T C 1.103 175.798 174.700 -0.008 0.000 1.081 21 T CA -0.431 61.662 62.100 -0.011 0.000 1.040 21 T CB -0.146 68.712 68.868 -0.016 0.000 0.962 21 T HN 0.100 nan 8.240 nan 0.000 0.506 22 R N 1.432 121.928 120.500 -0.007 0.000 2.513 22 R HA 0.293 4.633 4.340 0.000 0.000 0.333 22 R C 1.254 177.552 176.300 -0.002 0.000 0.925 22 R CA 1.333 57.431 56.100 -0.004 0.000 1.072 22 R CB -0.775 29.523 30.300 -0.004 0.000 0.914 22 R HN 0.580 nan 8.270 nan 0.000 0.408 23 G N 3.412 112.211 108.800 -0.001 0.000 2.211 23 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 23 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 23 G C 0.037 174.937 174.900 0.001 0.000 0.997 23 G CA -0.276 44.825 45.100 0.001 0.000 0.652 23 G HN 0.490 nan 8.290 nan 0.000 0.500 24 L N 2.051 123.274 121.223 -0.000 0.000 2.439 24 L HA 0.585 4.926 4.340 0.000 0.000 0.261 24 L C 1.400 178.273 176.870 0.005 0.000 1.153 24 L CA -0.081 54.759 54.840 0.001 0.000 0.808 24 L CB 1.336 43.393 42.059 -0.004 0.000 1.126 24 L HN 0.423 nan 8.230 nan 0.000 0.460 25 S N -0.182 115.522 115.700 0.007 0.000 2.610 25 S HA 0.162 4.632 4.470 0.000 0.000 0.273 25 S C 0.975 175.586 174.600 0.018 0.000 1.274 25 S CA -0.701 57.507 58.200 0.014 0.000 1.023 25 S CB 1.622 64.831 63.200 0.015 0.000 0.962 25 S HN 0.585 nan 8.310 nan 0.000 0.523 26 S N 1.821 117.540 115.700 0.031 0.000 2.392 26 S HA -0.182 4.288 4.470 0.000 0.000 0.232 26 S C 2.195 176.822 174.600 0.045 0.000 1.041 26 S CA 1.449 59.677 58.200 0.048 0.000 1.026 26 S CB -1.029 62.223 63.200 0.087 0.000 0.845 26 S HN 0.933 nan 8.310 nan 0.000 0.465 27 A N 1.928 124.774 122.820 0.042 0.000 1.877 27 A HA -0.174 4.146 4.320 0.000 0.000 0.216 27 A C 1.909 179.504 177.584 0.019 0.000 1.186 27 A CA 1.737 53.797 52.037 0.038 0.000 0.620 27 A CB -0.642 18.377 19.000 0.032 0.000 0.822 27 A HN 0.367 nan 8.150 nan 0.000 0.443 28 D N -0.115 120.291 120.400 0.010 0.000 2.117 28 D HA -0.070 4.570 4.640 0.000 0.000 0.198 28 D C 1.926 178.219 176.300 -0.012 0.000 0.982 28 D CA 0.959 54.959 54.000 0.000 0.000 0.828 28 D CB -0.296 40.504 40.800 -0.000 0.000 0.967 28 D HN 0.503 nan 8.370 nan 0.000 0.464 29 I N 1.039 121.599 120.570 -0.016 0.000 2.208 29 I HA -0.246 3.924 4.170 0.000 0.000 0.245 29 I C 2.466 178.544 176.117 -0.065 0.000 1.097 29 I CA 1.092 62.369 61.300 -0.039 0.000 1.363 29 I CB -0.219 37.757 38.000 -0.041 0.000 1.051 29 I HN 0.033 nan 8.210 nan 0.000 0.413 30 E N 0.637 120.801 120.200 -0.059 0.000 2.150 30 E HA -0.195 4.155 4.350 0.000 0.000 0.193 30 E C 2.003 178.573 176.600 -0.050 0.000 0.985 30 E CA 1.669 58.018 56.400 -0.085 0.000 0.814 30 E CB 0.097 29.785 29.700 -0.020 0.000 0.752 30 E HN 0.374 nan 8.360 nan 0.000 0.466 31 T N 1.336 115.876 114.554 -0.023 0.000 2.708 31 T HA -0.137 4.213 4.350 0.000 0.000 0.266 31 T C 1.842 176.528 174.700 -0.023 0.000 1.037 31 T CA 1.272 63.364 62.100 -0.014 0.000 1.146 31 T CB -0.182 68.683 68.868 -0.005 0.000 0.865 31 T HN 0.159 nan 8.240 nan 0.000 0.435 32 L N 0.654 121.859 121.223 -0.030 0.000 2.017 32 L HA -0.120 4.220 4.340 0.000 0.000 0.208 32 L C 2.939 179.784 176.870 -0.042 0.000 1.073 32 L CA 1.275 56.097 54.840 -0.031 0.000 0.745 32 L CB -1.103 40.936 42.059 -0.032 0.000 0.894 32 L HN 0.282 nan 8.230 nan 0.000 0.432 33 T N -0.133 114.382 114.554 -0.065 0.000 2.746 33 T HA -0.165 4.185 4.350 0.000 0.000 0.267 33 T C 2.000 176.663 174.700 -0.061 0.000 1.039 33 T CA 1.292 63.342 62.100 -0.084 0.000 1.142 33 T CB -0.241 68.540 68.868 -0.146 0.000 0.866 33 T HN 0.447 nan 8.240 nan 0.000 0.444 34 A N 2.392 125.183 122.820 -0.049 0.000 1.873 34 A HA -0.134 4.186 4.320 0.000 0.000 0.215 34 A C 2.275 179.853 177.584 -0.010 0.000 1.186 34 A CA 1.421 53.444 52.037 -0.024 0.000 0.616 34 A CB -0.611 18.382 19.000 -0.011 0.000 0.823 34 A HN 0.365 nan 8.150 nan 0.000 0.442 35 N N 0.603 119.296 118.700 -0.011 0.000 2.120 35 N HA -0.113 4.628 4.740 0.000 0.000 0.188 35 N C 1.862 177.373 175.510 0.001 0.000 1.024 35 N CA 1.603 54.651 53.050 -0.004 0.000 0.852 35 N CB -0.624 37.859 38.487 -0.006 0.000 1.003 35 N HN 0.468 nan 8.380 nan 0.000 0.424 36 A N 1.099 123.916 122.820 -0.006 0.000 1.902 36 A HA -0.071 4.249 4.320 0.000 0.000 0.217 36 A C 2.318 179.918 177.584 0.027 0.000 1.181 36 A CA 0.954 52.992 52.037 0.001 0.000 0.623 36 A CB -0.645 18.342 19.000 -0.021 0.000 0.818 36 A HN 0.233 nan 8.150 nan 0.000 0.443 37 I N -1.223 119.358 120.570 0.017 0.000 2.252 37 I HA -0.231 3.939 4.170 0.000 0.000 0.245 37 I C 2.777 178.940 176.117 0.077 0.000 1.102 37 I CA 1.195 62.525 61.300 0.050 0.000 1.385 37 I CB -0.336 37.676 38.000 0.019 0.000 1.064 37 I HN 0.275 nan 8.210 nan 0.000 0.414 38 R N 0.217 120.740 120.500 0.038 0.000 2.096 38 R HA -0.171 4.169 4.340 0.000 0.000 0.235 38 R C 2.283 178.595 176.300 0.019 0.000 1.127 38 R CA 1.205 57.319 56.100 0.024 0.000 0.968 38 R CB -0.393 29.914 30.300 0.012 0.000 0.861 38 R HN 0.228 nan 8.270 nan 0.000 0.440 39 L N 0.244 121.483 121.223 0.028 0.000 2.046 39 L HA -0.185 4.155 4.340 0.000 0.000 0.208 39 L C 2.214 179.100 176.870 0.026 0.000 1.077 39 L CA 2.091 56.943 54.840 0.020 0.000 0.747 39 L CB -0.777 41.295 42.059 0.021 0.000 0.896 39 L HN 0.183 nan 8.230 nan 0.000 0.432 40 H N -0.226 118.826 119.070 -0.030 0.000 2.352 40 H HA -0.146 4.410 4.556 0.000 0.000 0.299 40 H C 2.320 177.625 175.328 -0.038 0.000 1.097 40 H CA 2.200 58.225 56.048 -0.039 0.000 1.311 40 H CB -0.013 29.726 29.762 -0.039 0.000 1.377 40 H HN 0.321 nan 8.280 nan 0.000 0.504 41 R N -0.123 120.264 120.500 -0.189 0.000 2.075 41 R HA -0.108 4.232 4.340 0.000 0.000 0.232 41 R C 2.556 178.755 176.300 -0.169 0.000 1.126 41 R CA 1.732 57.699 56.100 -0.222 0.000 0.963 41 R CB -0.125 30.133 30.300 -0.070 0.000 0.858 41 R HN 0.571 nan 8.270 nan 0.000 0.435 42 Q N 0.429 120.168 119.800 -0.102 0.000 2.119 42 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 42 Q C 2.164 178.114 176.000 -0.083 0.000 0.972 42 Q CA 1.051 56.812 55.803 -0.070 0.000 0.847 42 Q CB -0.029 28.687 28.738 -0.038 0.000 0.903 42 Q HN 0.353 nan 8.270 nan 0.000 0.433 43 L N 0.223 121.381 121.223 -0.108 0.000 2.141 43 L HA -0.151 4.189 4.340 0.000 0.000 0.209 43 L C 2.266 179.054 176.870 -0.138 0.000 1.094 43 L CA 0.723 55.501 54.840 -0.103 0.000 0.763 43 L CB -0.306 41.702 42.059 -0.085 0.000 0.908 43 L HN 0.271 nan 8.230 nan 0.000 0.437 44 L N -0.282 120.805 121.223 -0.228 0.000 2.027 44 L HA -0.208 4.132 4.340 0.000 0.000 0.206 44 L C 2.675 179.482 176.870 -0.106 0.000 1.074 44 L CA 1.139 55.852 54.840 -0.210 0.000 0.745 44 L CB -0.283 41.588 42.059 -0.314 0.000 0.898 44 L HN 0.249 nan 8.230 nan 0.000 0.433 45 E N 0.690 120.834 120.200 -0.093 0.000 2.085 45 E HA -0.279 4.071 4.350 0.000 0.000 0.194 45 E C 1.975 178.571 176.600 -0.006 0.000 0.994 45 E CA 1.553 57.929 56.400 -0.040 0.000 0.801 45 E CB -0.006 29.671 29.700 -0.039 0.000 0.743 45 E HN 0.088 nan 8.360 nan 0.000 0.453 46 K N 0.267 120.659 120.400 -0.014 0.000 2.026 46 K HA -0.012 4.308 4.320 0.000 0.000 0.208 46 K C 1.951 178.585 176.600 0.058 0.000 1.048 46 K CA 1.757 58.053 56.287 0.015 0.000 0.929 46 K CB -0.849 31.649 32.500 -0.003 0.000 0.713 46 K HN 0.153 nan 8.250 nan 0.000 0.439 47 A N 0.734 123.581 122.820 0.044 0.000 1.978 47 A HA -0.180 4.140 4.320 0.000 0.000 0.220 47 A C 1.758 179.497 177.584 0.257 0.000 1.170 47 A CA 2.101 54.214 52.037 0.127 0.000 0.636 47 A CB -0.713 18.296 19.000 0.014 0.000 0.810 47 A HN 0.435 nan 8.150 nan 0.000 0.448 48 D N -0.366 120.119 120.400 0.141 0.000 2.097 48 D HA -0.128 4.512 4.640 0.000 0.000 0.197 48 D C 2.307 178.710 176.300 0.171 0.000 0.984 48 D CA 1.470 55.557 54.000 0.146 0.000 0.826 48 D CB -0.392 40.445 40.800 0.062 0.000 0.973 48 D HN 0.634 nan 8.370 nan 0.000 0.460 49 Q N 0.026 119.897 119.800 0.118 0.000 2.096 49 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 49 Q C 2.502 178.568 176.000 0.110 0.000 0.982 49 Q CA 0.799 56.657 55.803 0.092 0.000 0.850 49 Q CB -0.147 28.628 28.738 0.061 0.000 0.901 49 Q HN 0.319 nan 8.270 nan 0.000 0.422 50 L N -0.432 120.889 121.223 0.163 0.000 2.046 50 L HA -0.164 4.176 4.340 0.000 0.000 0.208 50 L C 2.336 179.284 176.870 0.130 0.000 1.077 50 L CA 0.950 55.898 54.840 0.180 0.000 0.747 50 L CB -0.410 41.822 42.059 0.289 0.000 0.896 50 L HN 0.192 nan 8.230 nan 0.000 0.432 51 F N 0.773 120.726 119.950 0.005 0.000 2.216 51 F HA -0.217 4.310 4.527 0.000 0.000 0.300 51 F C 2.698 178.404 175.800 -0.157 0.000 1.085 51 F CA 1.302 59.145 58.000 -0.262 0.000 1.326 51 F CB -0.081 38.776 39.000 -0.239 0.000 1.027 51 F HN 0.080 nan 8.300 nan 0.000 0.497 52 Q N 0.150 119.952 119.800 0.004 0.000 2.050 52 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 52 Q C 2.536 178.444 176.000 -0.153 0.000 0.980 52 Q CA 1.856 57.625 55.803 -0.057 0.000 0.840 52 Q CB -1.281 27.474 28.738 0.028 0.000 0.898 52 Q HN 0.393 nan 8.270 nan 0.000 0.424 53 V N 1.500 121.348 119.914 -0.110 0.000 2.594 53 V HA -0.153 3.967 4.120 0.000 0.000 0.253 53 V C 1.604 177.599 176.094 -0.164 0.000 1.069 53 V CA 0.522 62.760 62.300 -0.103 0.000 1.082 53 V CB -0.721 31.074 31.823 -0.048 0.000 0.680 53 V HN 0.234 nan 8.190 nan 0.000 0.469 54 L N 1.185 122.247 121.223 -0.269 0.000 2.573 54 L HA 0.039 4.379 4.340 0.000 0.000 0.290 54 L C -2.067 174.630 176.870 -0.289 0.000 1.247 54 L CA -0.971 53.679 54.840 -0.316 0.000 0.876 54 L CB -0.493 41.235 42.059 -0.551 0.000 1.123 54 L HN 0.109 nan 8.230 nan 0.000 0.505 55 P HA 0.017 nan 4.420 nan 0.000 0.271 55 P C 0.016 177.196 177.300 -0.200 0.000 1.216 55 P CA -0.266 62.732 63.100 -0.170 0.000 0.776 55 P CB 0.516 32.140 31.700 -0.127 0.000 0.881 56 D N 1.350 121.657 120.400 -0.155 0.000 2.190 56 D HA -0.218 4.422 4.640 0.000 0.000 0.200 56 D C 1.290 177.515 176.300 -0.125 0.000 0.992 56 D CA 1.291 55.209 54.000 -0.137 0.000 0.854 56 D CB -0.255 40.491 40.800 -0.090 0.000 0.936 56 D HN 0.489 nan 8.370 nan 0.000 0.462 57 D N 0.711 121.042 120.400 -0.115 0.000 2.149 57 D HA -0.107 4.533 4.640 0.000 0.000 0.198 57 D C 2.235 178.455 176.300 -0.134 0.000 0.990 57 D CA 0.535 54.474 54.000 -0.100 0.000 0.839 57 D CB 0.017 40.766 40.800 -0.086 0.000 0.948 57 D HN 0.272 nan 8.370 nan 0.000 0.460 58 I N 0.190 120.641 120.570 -0.197 0.000 2.400 58 I HA -0.154 4.016 4.170 0.000 0.000 0.248 58 I C 2.464 178.433 176.117 -0.248 0.000 1.109 58 I CA 0.499 61.624 61.300 -0.290 0.000 1.425 58 I CB -0.068 37.687 38.000 -0.408 0.000 1.094 58 I HN -0.127 nan 8.210 nan 0.000 0.425 59 K N 1.117 121.356 120.400 -0.268 0.000 2.032 59 K HA -0.150 4.170 4.320 0.000 0.000 0.209 59 K C 2.060 178.646 176.600 -0.024 0.000 1.048 59 K CA 1.505 57.672 56.287 -0.200 0.000 0.927 59 K CB -0.211 32.110 32.500 -0.298 0.000 0.712 59 K HN 0.304 nan 8.250 nan 0.000 0.441 60 I N -0.330 120.209 120.570 -0.051 0.000 2.394 60 I HA -0.128 4.042 4.170 0.000 0.000 0.251 60 I C 1.393 177.507 176.117 -0.004 0.000 1.136 60 I CA 1.176 62.468 61.300 -0.014 0.000 1.425 60 I CB -0.195 37.789 38.000 -0.027 0.000 1.079 60 I HN 0.511 nan 8.210 nan 0.000 0.425 61 G N -0.246 108.536 108.800 -0.030 0.000 2.148 61 G HA2 -0.260 3.701 3.960 0.000 0.000 0.203 61 G HA3 -0.260 3.701 3.960 0.000 0.000 0.203 61 G C 0.837 175.725 174.900 -0.020 0.000 0.993 61 G CA 0.520 45.612 45.100 -0.014 0.000 0.661 61 G HN 0.384 nan 8.290 nan 0.000 0.518 62 T N -1.208 113.325 114.554 -0.035 0.000 2.904 62 T HA 0.676 5.026 4.350 0.000 0.000 0.267 62 T C 1.288 175.970 174.700 -0.031 0.000 1.059 62 T CA 2.501 64.584 62.100 -0.028 0.000 1.137 62 T CB 0.093 68.942 68.868 -0.032 0.000 0.879 62 T HN 1.988 nan 8.240 nan 0.000 0.467 63 A N -0.402 122.386 122.820 -0.054 0.000 2.486 63 A HA 0.853 5.173 4.320 0.000 0.000 0.300 63 A C -0.540 176.993 177.584 -0.086 0.000 1.048 63 A CA -0.113 51.894 52.037 -0.050 0.000 0.696 63 A CB 1.327 20.298 19.000 -0.050 0.000 1.278 63 A HN 1.041 nan 8.150 nan 0.000 0.405 64 A N 0.422 123.228 122.820 -0.022 0.000 2.430 64 A HA 1.047 5.367 4.320 0.000 0.000 0.300 64 A C 0.399 178.072 177.584 0.147 0.000 1.124 64 A CA -0.049 52.012 52.037 0.041 0.000 0.766 64 A CB 1.189 20.280 19.000 0.152 0.000 1.328 64 A HN 2.927 nan 8.150 nan 0.000 0.424 65 G N -1.331 107.695 108.800 0.377 0.000 2.661 65 G HA2 0.618 4.578 3.960 0.000 0.000 0.685 65 G HA3 0.618 4.578 3.960 0.000 0.000 0.685 65 G C 0.778 175.786 174.900 0.181 0.000 1.298 65 G CA 0.417 45.648 45.100 0.219 0.000 0.855 65 G HN 3.105 nan 8.290 nan 0.000 0.560 66 G N -1.141 107.726 108.800 0.112 0.000 2.629 66 G HA2 0.369 4.329 3.960 0.000 0.000 0.686 66 G HA3 0.369 4.329 3.960 0.000 0.000 0.686 66 G C 0.518 175.470 174.900 0.087 0.000 1.232 66 G CA 0.697 45.849 45.100 0.086 0.000 0.803 66 G HN 1.662 nan 8.290 nan 0.000 0.638 67 E N -0.185 120.050 120.200 0.058 0.000 2.058 67 E HA -0.246 4.104 4.350 0.000 0.000 0.194 67 E C 2.300 178.941 176.600 0.068 0.000 0.997 67 E CA 1.793 58.223 56.400 0.050 0.000 0.801 67 E CB -0.044 29.677 29.700 0.034 0.000 0.746 67 E HN 0.622 nan 8.360 nan 0.000 0.450 68 Q N -0.572 119.274 119.800 0.077 0.000 2.084 68 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 68 Q C 2.142 178.243 176.000 0.169 0.000 0.978 68 Q CA 1.832 57.690 55.803 0.092 0.000 0.844 68 Q CB -0.206 28.566 28.738 0.055 0.000 0.898 68 Q HN 0.352 nan 8.270 nan 0.000 0.426 69 H N 0.291 119.397 119.070 0.061 0.000 2.357 69 H HA -0.028 4.528 4.556 0.000 0.000 0.301 69 H C 1.810 177.229 175.328 0.150 0.000 1.082 69 H CA 1.650 57.762 56.048 0.107 0.000 1.342 69 H CB -0.244 29.560 29.762 0.069 0.000 1.389 69 H HN 0.269 nan 8.280 nan 0.000 0.511 70 L N 0.189 121.423 121.223 0.019 0.000 2.083 70 L HA -0.146 4.194 4.340 0.000 0.000 0.209 70 L C 2.589 179.451 176.870 -0.014 0.000 1.083 70 L CA 1.820 56.622 54.840 -0.063 0.000 0.752 70 L CB -0.483 41.563 42.059 -0.021 0.000 0.899 70 L HN 0.448 nan 8.230 nan 0.000 0.433 71 E N -0.090 120.139 120.200 0.049 0.000 2.077 71 E HA -0.300 4.050 4.350 0.000 0.000 0.193 71 E C 2.233 178.879 176.600 0.076 0.000 0.989 71 E CA 1.459 57.891 56.400 0.054 0.000 0.800 71 E CB -0.227 29.517 29.700 0.073 0.000 0.746 71 E HN 0.471 nan 8.360 nan 0.000 0.452 72 Y N 1.271 121.596 120.300 0.042 0.000 2.181 72 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 72 Y C 1.935 177.866 175.900 0.052 0.000 1.146 72 Y CA 1.746 59.896 58.100 0.083 0.000 1.164 72 Y CB -0.245 38.320 38.460 0.176 0.000 0.982 72 Y HN 0.037 nan 8.280 nan 0.000 0.515 73 I N 0.318 120.793 120.570 -0.160 0.000 2.286 73 I HA -0.293 3.877 4.170 0.000 0.000 0.248 73 I C 2.213 178.211 176.117 -0.200 0.000 1.115 73 I CA 1.806 62.958 61.300 -0.246 0.000 1.392 73 I CB -0.430 37.454 38.000 -0.193 0.000 1.065 73 I HN 0.341 nan 8.210 nan 0.000 0.418 74 E N 0.922 121.046 120.200 -0.127 0.000 2.106 74 E HA -0.176 4.174 4.350 0.000 0.000 0.192 74 E C 2.367 178.909 176.600 -0.097 0.000 0.984 74 E CA 1.171 57.520 56.400 -0.085 0.000 0.806 74 E CB -0.146 29.526 29.700 -0.047 0.000 0.750 74 E HN 0.507 nan 8.360 nan 0.000 0.458 75 A N 1.278 124.023 122.820 -0.126 0.000 1.933 75 A HA -0.182 4.138 4.320 0.000 0.000 0.218 75 A C 2.149 179.634 177.584 -0.166 0.000 1.175 75 A CA 1.231 53.197 52.037 -0.117 0.000 0.628 75 A CB -0.257 18.692 19.000 -0.084 0.000 0.814 75 A HN 0.111 nan 8.150 nan 0.000 0.444 76 M N -0.532 118.900 119.600 -0.281 0.000 2.132 76 M HA 0.003 4.483 4.480 0.000 0.000 0.263 76 M C 2.175 178.456 176.300 -0.032 0.000 1.065 76 M CA 1.218 56.381 55.300 -0.229 0.000 1.122 76 M CB -1.143 31.254 32.600 -0.338 0.000 1.365 76 M HN 0.418 nan 8.290 nan 0.000 0.411 77 I N -0.160 120.396 120.570 -0.023 0.000 2.226 77 I HA -0.297 3.873 4.170 0.000 0.000 0.245 77 I C 2.484 178.620 176.117 0.032 0.000 1.100 77 I CA 1.318 62.641 61.300 0.038 0.000 1.374 77 I CB -0.440 37.553 38.000 -0.012 0.000 1.057 77 I HN 0.415 nan 8.210 nan 0.000 0.413 78 E N 0.938 121.129 120.200 -0.015 0.000 2.072 78 E HA -0.270 4.080 4.350 0.000 0.000 0.191 78 E C 2.346 178.939 176.600 -0.012 0.000 0.985 78 E CA 1.114 57.506 56.400 -0.013 0.000 0.801 78 E CB -0.022 29.662 29.700 -0.027 0.000 0.750 78 E HN 0.277 nan 8.360 nan 0.000 0.452 79 M N 0.681 120.248 119.600 -0.054 0.000 2.086 79 M HA -0.184 4.296 4.480 0.000 0.000 0.261 79 M C 1.955 178.218 176.300 -0.061 0.000 1.067 79 M CA 1.774 57.023 55.300 -0.085 0.000 1.116 79 M CB -0.849 31.634 32.600 -0.195 0.000 1.348 79 M HN 0.291 nan 8.290 nan 0.000 0.407 80 H N -0.150 118.921 119.070 0.001 0.000 2.353 80 H HA -0.034 4.522 4.556 0.000 0.000 0.300 80 H C 2.024 177.349 175.328 -0.005 0.000 1.090 80 H CA 1.853 57.901 56.048 0.001 0.000 1.327 80 H CB -0.514 29.238 29.762 -0.017 0.000 1.383 80 H HN 0.502 nan 8.280 nan 0.000 0.508 81 A N 1.074 123.962 122.820 0.113 0.000 1.883 81 A HA -0.189 4.131 4.320 0.000 0.000 0.217 81 A C 2.356 179.959 177.584 0.032 0.000 1.186 81 A CA 1.627 53.696 52.037 0.054 0.000 0.624 81 A CB -0.497 18.521 19.000 0.030 0.000 0.822 81 A HN 0.321 nan 8.150 nan 0.000 0.444 82 Q N -0.710 119.108 119.800 0.030 0.000 2.291 82 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 82 Q C 1.948 177.954 176.000 0.009 0.000 0.970 82 Q CA 1.221 57.037 55.803 0.022 0.000 0.876 82 Q CB -0.210 28.548 28.738 0.032 0.000 0.935 82 Q HN 0.746 nan 8.270 nan 0.000 0.455 83 M N 0.013 119.618 119.600 0.008 0.000 2.296 83 M HA -0.130 4.350 4.480 0.000 0.000 0.265 83 M C 2.237 178.505 176.300 -0.054 0.000 1.064 83 M CA 1.488 56.749 55.300 -0.064 0.000 1.109 83 M CB -0.178 32.382 32.600 -0.065 0.000 1.396 83 M HN 0.195 nan 8.290 nan 0.000 0.430 84 S N 0.431 116.121 115.700 -0.017 0.000 2.423 84 S HA -0.047 4.423 4.470 0.000 0.000 0.231 84 S C 1.957 176.539 174.600 -0.029 0.000 1.014 84 S CA 0.913 59.102 58.200 -0.019 0.000 0.965 84 S CB -0.398 62.799 63.200 -0.005 0.000 0.785 84 S HN 0.437 nan 8.310 nan 0.000 0.495 85 A N 1.771 124.574 122.820 -0.027 0.000 1.854 85 A HA 0.142 4.462 4.320 0.000 0.000 0.214 85 A C 2.420 179.977 177.584 -0.046 0.000 1.192 85 A CA 1.415 53.434 52.037 -0.029 0.000 0.611 85 A CB -1.221 17.768 19.000 -0.019 0.000 0.832 85 A HN 0.419 nan 8.150 nan 0.000 0.442 86 V N 1.396 121.274 119.914 -0.060 0.000 2.252 86 V HA -0.330 3.790 4.120 0.000 0.000 0.249 86 V C 2.325 178.367 176.094 -0.088 0.000 1.056 86 V CA 2.375 64.624 62.300 -0.085 0.000 1.022 86 V CB -1.109 30.631 31.823 -0.138 0.000 0.641 86 V HN 0.568 nan 8.190 nan 0.000 0.445 87 N N -0.092 118.557 118.700 -0.086 0.000 2.166 87 N HA -0.137 4.603 4.740 0.000 0.000 0.186 87 N C 1.870 177.345 175.510 -0.057 0.000 1.019 87 N CA 1.916 54.924 53.050 -0.071 0.000 0.856 87 N CB -0.675 37.776 38.487 -0.060 0.000 0.993 87 N HN 0.502 nan 8.380 nan 0.000 0.426 88 T N 1.404 115.928 114.554 -0.050 0.000 2.812 88 T HA 0.069 4.419 4.350 0.000 0.000 0.264 88 T C 2.110 176.779 174.700 -0.051 0.000 1.042 88 T CA 0.498 62.573 62.100 -0.042 0.000 1.140 88 T CB -0.146 68.702 68.868 -0.033 0.000 0.870 88 T HN 0.122 nan 8.240 nan 0.000 0.445 89 L N 0.640 121.827 121.223 -0.060 0.000 2.093 89 L HA -0.050 4.290 4.340 0.000 0.000 0.208 89 L C 2.624 179.432 176.870 -0.104 0.000 1.085 89 L CA 0.703 55.498 54.840 -0.074 0.000 0.755 89 L CB -0.540 41.475 42.059 -0.073 0.000 0.904 89 L HN 0.134 nan 8.230 nan 0.000 0.435 90 V N 0.159 120.009 119.914 -0.107 0.000 2.343 90 V HA -0.215 3.905 4.120 0.000 0.000 0.247 90 V C 2.570 178.602 176.094 -0.103 0.000 1.051 90 V CA 2.048 64.268 62.300 -0.132 0.000 1.036 90 V CB -1.097 30.664 31.823 -0.104 0.000 0.654 90 V HN 0.575 nan 8.190 nan 0.000 0.451 91 G N -0.814 107.946 108.800 -0.067 0.000 2.470 91 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 91 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 91 G C 1.504 176.381 174.900 -0.039 0.000 1.121 91 G CA 0.695 45.770 45.100 -0.042 0.000 0.766 91 G HN 0.490 nan 8.290 nan 0.000 0.553 92 L N -0.724 120.466 121.223 -0.055 0.000 2.298 92 L HA 0.218 4.558 4.340 0.000 0.000 0.209 92 L C 2.453 179.289 176.870 -0.058 0.000 1.084 92 L CA -0.019 54.794 54.840 -0.045 0.000 0.816 92 L CB -0.119 41.913 42.059 -0.044 0.000 0.967 92 L HN 0.206 nan 8.230 nan 0.000 0.460 93 L N 0.220 121.371 121.223 -0.120 0.000 2.109 93 L HA 0.109 4.449 4.340 0.000 0.000 0.207 93 L C 1.474 178.277 176.870 -0.112 0.000 1.086 93 L CA 2.035 56.756 54.840 -0.199 0.000 0.760 93 L CB -0.439 41.358 42.059 -0.437 0.000 0.910 93 L HN 0.329 nan 8.230 nan 0.000 0.437 94 G N -2.048 106.716 108.800 -0.060 0.000 2.195 94 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 94 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 94 G C 0.278 175.338 174.900 0.267 0.000 0.990 94 G CA 0.109 45.285 45.100 0.127 0.000 0.639 94 G HN 0.761 nan 8.290 nan 0.000 0.514 95 F N -1.593 118.353 119.950 -0.007 0.000 2.807 95 F HA 0.721 5.248 4.527 0.000 0.000 0.316 95 F C -0.930 174.866 175.800 -0.007 0.000 1.162 95 F CA -2.326 55.670 58.000 -0.006 0.000 0.910 95 F CB 0.437 39.434 39.000 -0.004 0.000 1.314 95 F HN -0.019 nan 8.300 nan 0.000 0.454 96 I N 3.732 124.368 120.570 0.110 0.000 2.322 96 I HA 0.292 4.462 4.170 0.000 0.000 0.292 96 I C -2.100 174.085 176.117 0.114 0.000 1.060 96 I CA -1.874 59.436 61.300 0.017 0.000 1.309 96 I CB 0.208 38.234 38.000 0.043 0.000 1.415 96 I HN 0.434 nan 8.210 nan 0.000 0.492 97 P HA 0.248 nan 4.420 nan 0.000 0.277 97 P C -0.232 177.119 177.300 0.085 0.000 1.240 97 P CA -0.431 62.730 63.100 0.103 0.000 0.798 97 P CB 0.752 32.438 31.700 -0.023 0.000 0.979 98 K N 1.277 121.740 120.400 0.105 0.000 2.295 98 K HA 0.366 4.686 4.320 0.000 0.000 0.270 98 K C 0.510 177.138 176.600 0.046 0.000 1.011 98 K CA -0.162 56.164 56.287 0.066 0.000 0.953 98 K CB 0.077 32.614 32.500 0.061 0.000 0.956 98 K HN 0.345 nan 8.250 nan 0.000 0.477 99 V N -0.192 119.743 119.914 0.034 0.000 4.775 99 V HA 0.310 4.430 4.120 0.000 0.000 0.152 99 V C 0.559 176.666 176.094 0.022 0.000 1.073 99 V CA 0.492 62.807 62.300 0.026 0.000 1.342 99 V CB 1.165 33.002 31.823 0.023 0.000 1.910 99 V HN 0.840 nan 8.190 nan 0.000 0.522 100 S N 0.000 115.712 115.700 0.020 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.209 58.200 0.015 0.000 1.107 100 S CB 0.000 63.207 63.200 0.011 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517