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 3hpk_1_B DATA FIRST_RESID 19 DATA SEQUENCE VPGKVTLQKD AQNLIGISIG GGAQYCPCLY IVQVFDNTPA ALDGTVAAGD DATA SEQUENCE EITGVNGRSI KGKTKVEVAK MIQEVKGEVT IHYNKLQADP KQLEVLFNGP DATA SEQUENCE GIESVKI 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.103 176.094 0.014 0.000 1.182 19 V CA 0.000 62.319 62.300 0.031 0.000 1.235 19 V CB 0.000 31.843 31.823 0.033 0.000 1.184 20 P HA 0.629 nan 4.420 nan 0.000 0.271 20 P C 0.208 177.365 177.300 -0.237 0.000 1.216 20 P CA 0.790 63.823 63.100 -0.111 0.000 0.776 20 P CB 1.238 32.895 31.700 -0.072 0.000 0.881 21 G N 1.096 109.533 108.800 -0.606 0.000 2.866 21 G HA2 0.730 4.700 3.960 0.017 0.000 0.289 21 G HA3 0.730 4.700 3.960 0.017 0.000 0.289 21 G C -1.728 172.553 174.900 -1.032 0.000 1.396 21 G CA -0.695 43.903 45.100 -0.837 0.000 0.848 21 G HN 0.587 nan 8.290 nan 0.000 0.515 22 K N -1.198 118.832 120.400 -0.617 0.000 2.570 22 K HA 0.546 4.876 4.320 0.017 0.000 0.256 22 K C -2.431 174.172 176.600 0.004 0.000 0.939 22 K CA -0.702 55.391 56.287 -0.322 0.000 0.833 22 K CB 2.638 34.904 32.500 -0.390 0.000 1.318 22 K HN 0.773 nan 8.250 nan 0.000 0.433 23 V N 2.859 122.836 119.914 0.106 0.000 2.638 23 V HA 0.559 4.689 4.120 0.017 0.000 0.306 23 V C -1.347 174.755 176.094 0.013 0.000 1.052 23 V CA -0.164 62.193 62.300 0.095 0.000 0.885 23 V CB 2.243 34.153 31.823 0.144 0.000 0.999 23 V HN 0.904 nan 8.190 nan 0.000 0.424 24 T N 8.333 122.888 114.554 0.000 0.000 2.758 24 T HA 0.652 5.012 4.350 0.017 0.000 0.285 24 T C -0.527 174.175 174.700 0.004 0.000 0.981 24 T CA -0.169 61.928 62.100 -0.005 0.000 0.965 24 T CB 0.699 69.561 68.868 -0.010 0.000 0.927 24 T HN 0.523 nan 8.240 nan 0.000 0.448 25 L N 2.722 123.948 121.223 0.005 0.000 2.362 25 L HA 0.539 4.889 4.340 0.017 0.000 0.271 25 L C 0.042 176.914 176.870 0.003 0.000 1.002 25 L CA -1.008 53.834 54.840 0.004 0.000 0.818 25 L CB 2.359 44.420 42.059 0.004 0.000 1.298 25 L HN 0.499 nan 8.230 nan 0.000 0.420 26 Q N 3.098 122.899 119.800 0.001 0.000 2.274 26 Q HA 0.256 4.606 4.340 0.017 0.000 0.256 26 Q C -0.862 175.136 176.000 -0.003 0.000 0.927 26 Q CA -0.749 55.054 55.803 -0.000 0.000 0.939 26 Q CB 1.190 29.928 28.738 -0.001 0.000 1.201 26 Q HN 0.371 nan 8.270 nan 0.000 0.426 27 K N 3.024 123.421 120.400 -0.004 0.000 2.382 27 K HA 0.019 4.349 4.320 0.017 0.000 0.275 27 K C -0.098 176.496 176.600 -0.011 0.000 1.009 27 K CA -0.076 56.205 56.287 -0.009 0.000 0.970 27 K CB 0.478 32.971 32.500 -0.011 0.000 0.934 27 K HN 0.741 nan 8.250 nan 0.000 0.479 28 D N 0.647 121.037 120.400 -0.016 0.000 2.440 28 D HA 0.088 4.738 4.640 0.017 0.000 0.269 28 D C 0.920 177.209 176.300 -0.018 0.000 1.249 28 D CA -0.290 53.700 54.000 -0.016 0.000 1.055 28 D CB 0.186 40.975 40.800 -0.018 0.000 1.104 28 D HN 0.344 nan 8.370 nan 0.000 0.561 29 A N -1.044 121.766 122.820 -0.017 0.000 2.019 29 A HA -0.201 4.130 4.320 0.017 0.000 0.219 29 A C 2.006 179.577 177.584 -0.022 0.000 1.164 29 A CA 1.346 53.373 52.037 -0.017 0.000 0.644 29 A CB -0.787 18.205 19.000 -0.014 0.000 0.805 29 A HN 0.603 nan 8.150 nan 0.000 0.449 30 Q N -1.577 118.206 119.800 -0.029 0.000 2.444 30 Q HA -0.037 4.313 4.340 0.017 0.000 0.206 30 Q C 0.121 176.097 176.000 -0.039 0.000 0.948 30 Q CA 0.304 56.085 55.803 -0.037 0.000 0.946 30 Q CB 0.090 28.797 28.738 -0.051 0.000 1.027 30 Q HN 0.703 nan 8.270 nan 0.000 0.513 31 N N -0.131 118.550 118.700 -0.032 0.000 2.776 31 N HA -0.170 4.580 4.740 0.017 0.000 0.249 31 N C -1.519 173.968 175.510 -0.038 0.000 1.111 31 N CA 0.446 53.478 53.050 -0.030 0.000 0.711 31 N CB -1.278 37.193 38.487 -0.026 0.000 1.065 31 N HN 0.169 nan 8.380 nan 0.000 0.556 32 L N 0.648 121.844 121.223 -0.046 0.000 2.334 32 L HA 0.504 4.854 4.340 0.017 0.000 0.276 32 L C 2.024 178.871 176.870 -0.038 0.000 1.014 32 L CA -0.848 53.957 54.840 -0.059 0.000 0.815 32 L CB 1.260 43.263 42.059 -0.094 0.000 1.268 32 L HN 0.207 nan 8.230 nan 0.000 0.428 33 I N -1.094 119.457 120.570 -0.031 0.000 3.035 33 I HA 0.364 4.544 4.170 0.017 0.000 0.271 33 I C 1.048 177.163 176.117 -0.004 0.000 1.190 33 I CA 0.642 61.934 61.300 -0.013 0.000 1.472 33 I CB 0.184 38.183 38.000 -0.003 0.000 1.116 33 I HN 0.819 nan 8.210 nan 0.000 0.443 34 G N 2.895 111.686 108.800 -0.015 0.000 2.173 34 G HA2 -0.111 3.859 3.960 0.017 0.000 0.174 34 G HA3 -0.111 3.859 3.960 0.017 0.000 0.174 34 G C -0.092 174.922 174.900 0.190 0.000 1.025 34 G CA 0.077 45.197 45.100 0.034 0.000 0.706 34 G HN 0.723 nan 8.290 nan 0.000 0.499 35 I N -1.952 118.703 120.570 0.141 0.000 2.828 35 I HA 0.913 5.093 4.170 0.017 0.000 0.302 35 I C 0.057 176.306 176.117 0.219 0.000 1.101 35 I CA -0.873 60.562 61.300 0.225 0.000 1.031 35 I CB 2.395 40.445 38.000 0.084 0.000 1.231 35 I HN 0.309 nan 8.210 nan 0.000 0.427 36 S N 5.021 120.905 115.700 0.307 0.000 2.509 36 S HA 0.742 5.222 4.470 0.017 0.000 0.297 36 S C -0.590 174.046 174.600 0.060 0.000 1.118 36 S CA -0.719 57.598 58.200 0.196 0.000 1.074 36 S CB 1.585 64.964 63.200 0.298 0.000 1.038 36 S HN 0.607 nan 8.310 nan 0.000 0.498 37 I N 2.016 122.583 120.570 -0.004 0.000 2.441 37 I HA 0.615 4.795 4.170 0.017 0.000 0.295 37 I C 0.726 176.727 176.117 -0.194 0.000 0.994 37 I CA -0.635 60.608 61.300 -0.095 0.000 1.144 37 I CB 1.956 39.916 38.000 -0.066 0.000 1.314 37 I HN 0.913 nan 8.210 nan 0.000 0.445 38 G N 2.753 111.266 108.800 -0.479 0.000 2.685 38 G HA2 0.771 4.741 3.960 0.017 0.000 0.298 38 G HA3 0.771 4.741 3.960 0.017 0.000 0.298 38 G C -0.275 174.173 174.900 -0.754 0.000 1.277 38 G CA -0.324 44.388 45.100 -0.646 0.000 0.986 38 G HN 1.020 nan 8.290 nan 0.000 0.487 39 G N -1.362 107.239 108.800 -0.331 0.000 2.627 39 G HA2 0.400 4.370 3.960 0.017 0.000 0.214 39 G HA3 0.400 4.370 3.960 0.017 0.000 0.214 39 G C 1.115 176.012 174.900 -0.005 0.000 1.331 39 G CA 0.866 45.964 45.100 -0.003 0.000 0.891 39 G HN 2.599 nan 8.290 nan 0.000 0.539 40 G N -1.491 107.336 108.800 0.045 0.000 2.203 40 G HA2 0.371 4.341 3.960 0.017 0.000 0.263 40 G HA3 0.371 4.341 3.960 0.017 0.000 0.263 40 G C 0.845 175.756 174.900 0.017 0.000 1.012 40 G CA 1.457 46.574 45.100 0.028 0.000 0.749 40 G HN 2.788 nan 8.290 nan 0.000 0.512 41 A N -2.368 120.465 122.820 0.021 0.000 2.601 41 A HA 0.940 5.270 4.320 0.017 0.000 0.291 41 A C 0.269 177.836 177.584 -0.029 0.000 1.075 41 A CA 0.978 53.010 52.037 -0.008 0.000 0.671 41 A CB 0.658 19.644 19.000 -0.022 0.000 1.277 41 A HN 1.903 nan 8.150 nan 0.000 0.417 42 Q N -1.313 118.424 119.800 -0.104 0.000 1.555 42 Q HA -0.295 4.055 4.340 0.017 0.000 0.344 42 Q C -0.363 175.509 176.000 -0.213 0.000 0.887 42 Q CA 2.894 58.531 55.803 -0.277 0.000 0.829 42 Q CB -1.585 27.001 28.738 -0.253 0.000 3.625 42 Q HN 1.203 nan 8.270 nan 0.000 0.622 43 Y N -0.888 119.427 120.300 0.026 0.000 2.468 43 Y HA 0.416 4.976 4.550 0.015 0.000 0.268 43 Y C 0.395 176.313 175.900 0.029 0.000 1.177 43 Y CA -0.017 58.096 58.100 0.020 0.000 1.265 43 Y CB 0.678 39.143 38.460 0.008 0.000 1.103 43 Y HN 0.385 nan 8.280 nan 0.000 0.522 44 C N 2.230 121.627 119.300 0.161 0.000 2.521 44 C HA 0.398 4.869 4.460 0.017 0.000 0.291 44 C C -1.468 173.594 174.990 0.121 0.000 1.074 44 C CA -2.226 56.878 59.018 0.144 0.000 1.495 44 C CB 0.026 27.872 27.740 0.177 0.000 1.862 44 C HN 0.172 nan 8.230 nan 0.000 0.418 45 P HA -0.059 nan 4.420 nan 0.000 0.217 45 P C 0.602 177.953 177.300 0.084 0.000 1.148 45 P CA 0.935 64.080 63.100 0.075 0.000 0.828 45 P CB 0.041 31.779 31.700 0.062 0.000 0.783 46 C N -0.569 118.797 119.300 0.109 0.000 2.705 46 C HA 0.202 4.672 4.460 0.017 0.000 0.382 46 C C 0.774 175.869 174.990 0.174 0.000 1.322 46 C CA -0.220 58.876 59.018 0.130 0.000 2.290 46 C CB -0.953 26.869 27.740 0.136 0.000 2.650 46 C HN 0.108 nan 8.230 nan 0.000 0.695 47 L N 1.940 123.257 121.223 0.156 0.000 2.342 47 L HA 0.687 5.037 4.340 0.017 0.000 0.271 47 L C -0.633 176.357 176.870 0.201 0.000 1.008 47 L CA -0.505 54.395 54.840 0.100 0.000 0.818 47 L CB 1.188 43.268 42.059 0.036 0.000 1.296 47 L HN 0.830 nan 8.230 nan 0.000 0.427 48 Y N -0.023 120.335 120.300 0.096 0.000 2.638 48 Y HA 0.632 5.195 4.550 0.020 0.000 0.335 48 Y C -0.919 175.047 175.900 0.110 0.000 1.155 48 Y CA -1.415 56.754 58.100 0.116 0.000 1.046 48 Y CB 0.873 39.426 38.460 0.154 0.000 1.303 48 Y HN 0.281 nan 8.280 nan 0.000 0.460 49 I N 2.638 123.350 120.570 0.237 0.000 2.396 49 I HA 0.143 4.323 4.170 0.017 0.000 0.289 49 I C 0.459 176.670 176.117 0.156 0.000 1.056 49 I CA -0.411 60.948 61.300 0.099 0.000 1.365 49 I CB 1.289 39.294 38.000 0.008 0.000 1.407 49 I HN 0.704 nan 8.210 nan 0.000 0.509 50 V N 4.934 124.906 119.914 0.096 0.000 2.379 50 V HA -0.065 4.065 4.120 0.017 0.000 0.243 50 V C 0.621 176.631 176.094 -0.140 0.000 1.035 50 V CA 1.251 63.637 62.300 0.142 0.000 1.035 50 V CB -0.254 31.678 31.823 0.181 0.000 0.673 50 V HN 0.842 nan 8.190 nan 0.000 0.457 51 Q N -0.694 119.027 119.800 -0.131 0.000 2.340 51 Q HA 0.489 4.839 4.340 0.017 0.000 0.276 51 Q C -2.036 173.843 176.000 -0.202 0.000 1.048 51 Q CA -0.365 55.270 55.803 -0.281 0.000 0.832 51 Q CB 2.775 31.220 28.738 -0.489 0.000 1.373 51 Q HN 0.130 nan 8.270 nan 0.000 0.409 52 V N 4.332 124.109 119.914 -0.228 0.000 2.347 52 V HA 0.424 4.554 4.120 0.017 0.000 0.280 52 V C -0.585 175.429 176.094 -0.134 0.000 1.021 52 V CA -0.380 61.866 62.300 -0.090 0.000 0.847 52 V CB 0.595 32.365 31.823 -0.089 0.000 0.990 52 V HN 0.633 nan 8.190 nan 0.000 0.444 53 F N 2.905 122.828 119.950 -0.046 0.000 2.412 53 F HA 0.315 4.853 4.527 0.018 0.000 0.348 53 F C 1.054 176.835 175.800 -0.033 0.000 1.102 53 F CA -0.495 57.484 58.000 -0.035 0.000 1.196 53 F CB 0.631 39.614 39.000 -0.028 0.000 1.144 53 F HN 0.499 nan 8.300 nan 0.000 0.541 54 D N 1.845 122.312 120.400 0.112 0.000 2.400 54 D HA -0.037 4.613 4.640 0.017 0.000 0.238 54 D C 0.535 176.883 176.300 0.080 0.000 1.157 54 D CA 0.308 54.346 54.000 0.063 0.000 0.889 54 D CB 0.276 41.095 40.800 0.032 0.000 1.199 54 D HN 0.569 nan 8.370 nan 0.000 0.436 55 N N -0.436 118.290 118.700 0.044 0.000 2.754 55 N HA -0.182 4.568 4.740 0.017 0.000 0.248 55 N C -1.099 174.430 175.510 0.030 0.000 1.093 55 N CA 1.205 54.274 53.050 0.032 0.000 0.699 55 N CB -1.051 37.454 38.487 0.029 0.000 1.016 55 N HN 0.637 nan 8.380 nan 0.000 0.552 56 T N -5.130 109.445 114.554 0.036 0.000 2.901 56 T HA 0.653 5.013 4.350 0.017 0.000 0.293 56 T C -1.983 172.726 174.700 0.015 0.000 1.084 56 T CA -1.472 60.644 62.100 0.025 0.000 1.008 56 T CB 2.384 71.280 68.868 0.047 0.000 1.170 56 T HN -0.286 nan 8.240 nan 0.000 0.509 57 P HA -0.052 nan 4.420 nan 0.000 0.216 57 P C 1.645 178.946 177.300 0.001 0.000 1.150 57 P CA 1.689 64.790 63.100 0.002 0.000 0.843 57 P CB -0.270 31.429 31.700 -0.002 0.000 0.787 58 A N -0.126 122.697 122.820 0.005 0.000 1.902 58 A HA -0.085 4.245 4.320 0.017 0.000 0.217 58 A C 2.329 179.906 177.584 -0.013 0.000 1.181 58 A CA 2.076 54.110 52.037 -0.006 0.000 0.623 58 A CB -1.557 17.445 19.000 0.003 0.000 0.818 58 A HN 0.201 nan 8.150 nan 0.000 0.443 59 A N -0.740 122.082 122.820 0.003 0.000 1.930 59 A HA 0.031 4.361 4.320 0.017 0.000 0.217 59 A C 2.078 179.657 177.584 -0.009 0.000 1.175 59 A CA 1.621 53.654 52.037 -0.006 0.000 0.627 59 A CB -0.549 18.457 19.000 0.011 0.000 0.815 59 A HN 0.539 nan 8.150 nan 0.000 0.443 60 L N 0.780 122.002 121.223 -0.003 0.000 2.017 60 L HA -0.183 4.168 4.340 0.017 0.000 0.208 60 L C 2.072 178.937 176.870 -0.008 0.000 1.073 60 L CA 2.647 57.485 54.840 -0.004 0.000 0.745 60 L CB -0.779 41.279 42.059 -0.001 0.000 0.894 60 L HN 0.606 nan 8.230 nan 0.000 0.432 61 D N -1.228 119.165 120.400 -0.010 0.000 2.117 61 D HA -0.132 4.518 4.640 0.017 0.000 0.198 61 D C 1.650 177.939 176.300 -0.018 0.000 0.982 61 D CA 1.472 55.465 54.000 -0.011 0.000 0.828 61 D CB 0.193 40.987 40.800 -0.011 0.000 0.967 61 D HN 0.520 nan 8.370 nan 0.000 0.464 62 G N -0.452 108.330 108.800 -0.030 0.000 2.176 62 G HA2 -0.316 3.654 3.960 0.017 0.000 0.253 62 G HA3 -0.316 3.654 3.960 0.017 0.000 0.253 62 G C 1.172 176.041 174.900 -0.053 0.000 0.979 62 G CA 1.085 46.162 45.100 -0.038 0.000 0.641 62 G HN 0.429 nan 8.290 nan 0.000 0.530 63 T N 0.217 114.734 114.554 -0.061 0.000 2.698 63 T HA 0.196 4.556 4.350 0.017 0.000 0.260 63 T C 1.689 176.276 174.700 -0.188 0.000 1.044 63 T CA 1.606 63.659 62.100 -0.078 0.000 1.149 63 T CB -0.365 68.482 68.868 -0.035 0.000 0.864 63 T HN 1.375 nan 8.240 nan 0.000 0.419 64 V N -0.029 119.723 119.914 -0.269 0.000 2.834 64 V HA 0.819 4.949 4.120 0.017 0.000 0.301 64 V C -0.251 175.716 176.094 -0.211 0.000 1.066 64 V CA -1.263 60.817 62.300 -0.366 0.000 1.052 64 V CB 0.785 32.366 31.823 -0.403 0.000 1.021 64 V HN 0.418 nan 8.190 nan 0.000 0.480 65 A N 2.705 125.407 122.820 -0.197 0.000 2.556 65 A HA 0.917 5.247 4.320 0.017 0.000 0.294 65 A C 0.094 177.573 177.584 -0.175 0.000 1.091 65 A CA -0.585 51.356 52.037 -0.159 0.000 0.704 65 A CB 1.254 20.178 19.000 -0.126 0.000 1.300 65 A HN 2.388 nan 8.150 nan 0.000 0.406 66 A N -0.153 122.516 122.820 -0.251 0.000 2.584 66 A HA 0.453 4.783 4.320 0.017 0.000 0.239 66 A C 1.623 178.973 177.584 -0.390 0.000 1.043 66 A CA 1.447 53.224 52.037 -0.433 0.000 0.756 66 A CB -0.808 17.779 19.000 -0.689 0.000 0.963 66 A HN 2.853 nan 8.150 nan 0.000 0.511 67 G N 2.088 110.770 108.800 -0.195 0.000 2.234 67 G HA2 -0.188 3.782 3.960 0.017 0.000 0.235 67 G HA3 -0.188 3.782 3.960 0.017 0.000 0.235 67 G C -0.029 174.974 174.900 0.171 0.000 0.997 67 G CA 0.233 45.448 45.100 0.192 0.000 0.623 67 G HN 0.839 nan 8.290 nan 0.000 0.514 68 D N 1.306 121.761 120.400 0.092 0.000 2.424 68 D HA 0.380 5.030 4.640 0.017 0.000 0.244 68 D C 0.587 177.004 176.300 0.195 0.000 1.134 68 D CA 0.246 54.312 54.000 0.110 0.000 0.881 68 D CB 1.036 41.834 40.800 -0.003 0.000 1.191 68 D HN 0.571 nan 8.370 nan 0.000 0.445 69 E N 2.067 122.395 120.200 0.214 0.000 2.283 69 E HA 0.146 4.506 4.350 0.017 0.000 0.278 69 E C -0.393 176.342 176.600 0.224 0.000 1.027 69 E CA -0.730 55.808 56.400 0.230 0.000 0.843 69 E CB 0.641 30.452 29.700 0.185 0.000 1.062 69 E HN 0.235 nan 8.360 nan 0.000 0.401 70 I N 5.155 125.840 120.570 0.192 0.000 2.352 70 I HA 0.022 4.202 4.170 0.017 0.000 0.290 70 I C 1.351 177.553 176.117 0.142 0.000 1.036 70 I CA 0.142 61.543 61.300 0.169 0.000 1.336 70 I CB 0.615 38.685 38.000 0.116 0.000 1.407 70 I HN 0.720 nan 8.210 nan 0.000 0.497 71 T N 1.522 116.164 114.554 0.146 0.000 2.969 71 T HA 0.398 4.758 4.350 0.017 0.000 0.250 71 T C 0.677 175.413 174.700 0.060 0.000 1.021 71 T CA 0.122 62.279 62.100 0.095 0.000 1.003 71 T CB 0.824 69.739 68.868 0.078 0.000 1.040 71 T HN 0.696 nan 8.240 nan 0.000 0.492 72 G N 0.114 108.976 108.800 0.102 0.000 2.601 72 G HA2 0.543 4.513 3.960 0.017 0.000 0.291 72 G HA3 0.543 4.513 3.960 0.017 0.000 0.291 72 G C -2.187 172.815 174.900 0.170 0.000 1.456 72 G CA -0.575 44.545 45.100 0.035 0.000 0.804 72 G HN 0.265 nan 8.290 nan 0.000 0.499 73 V N 1.185 121.167 119.914 0.113 0.000 2.577 73 V HA 0.428 4.558 4.120 0.017 0.000 0.303 73 V C -0.183 175.995 176.094 0.139 0.000 1.042 73 V CA -0.963 61.436 62.300 0.165 0.000 0.872 73 V CB 1.568 33.444 31.823 0.088 0.000 0.998 73 V HN 0.860 nan 8.190 nan 0.000 0.423 74 N N 3.683 122.511 118.700 0.213 0.000 2.705 74 N HA -0.198 4.553 4.740 0.017 0.000 0.255 74 N C 1.131 176.718 175.510 0.128 0.000 1.008 74 N CA 1.657 54.806 53.050 0.166 0.000 0.742 74 N CB -0.973 37.563 38.487 0.082 0.000 0.906 74 N HN 1.626 nan 8.380 nan 0.000 0.541 75 G N -1.055 107.850 108.800 0.174 0.000 2.153 75 G HA2 -0.364 3.606 3.960 0.017 0.000 0.252 75 G HA3 -0.364 3.606 3.960 0.017 0.000 0.252 75 G C 0.066 174.864 174.900 -0.171 0.000 0.994 75 G CA 0.668 45.724 45.100 -0.074 0.000 0.698 75 G HN 0.629 nan 8.290 nan 0.000 0.521 76 R N -0.065 120.331 120.500 -0.173 0.000 2.561 76 R HA 0.552 4.902 4.340 0.017 0.000 0.297 76 R C 0.014 176.238 176.300 -0.127 0.000 0.969 76 R CA -0.380 55.651 56.100 -0.115 0.000 0.879 76 R CB 1.688 31.961 30.300 -0.046 0.000 1.178 76 R HN 0.165 nan 8.270 nan 0.000 0.445 77 S N 1.704 117.341 115.700 -0.105 0.000 2.560 77 S HA 0.054 4.534 4.470 0.017 0.000 0.284 77 S C 1.067 175.649 174.600 -0.030 0.000 1.327 77 S CA -0.392 57.766 58.200 -0.070 0.000 1.055 77 S CB 0.309 63.479 63.200 -0.051 0.000 0.868 77 S HN 0.515 nan 8.310 nan 0.000 0.506 78 I N 2.019 122.584 120.570 -0.008 0.000 3.976 78 I HA 0.304 4.484 4.170 0.017 0.000 0.337 78 I C 0.495 176.620 176.117 0.014 0.000 1.359 78 I CA -0.579 60.725 61.300 0.008 0.000 1.098 78 I CB -0.579 37.435 38.000 0.023 0.000 1.027 78 I HN 0.503 nan 8.210 nan 0.000 0.394 79 K N 1.691 122.098 120.400 0.011 0.000 2.484 79 K HA 0.430 4.761 4.320 0.017 0.000 0.280 79 K C 0.978 177.586 176.600 0.014 0.000 1.013 79 K CA 0.551 56.849 56.287 0.017 0.000 1.029 79 K CB -0.060 32.449 32.500 0.015 0.000 0.902 79 K HN 0.422 nan 8.250 nan 0.000 0.481 80 G N 1.907 110.718 108.800 0.018 0.000 2.175 80 G HA2 -0.242 3.728 3.960 0.017 0.000 0.244 80 G HA3 -0.242 3.728 3.960 0.017 0.000 0.244 80 G C -0.343 174.565 174.900 0.013 0.000 0.982 80 G CA -0.026 45.083 45.100 0.015 0.000 0.641 80 G HN 0.598 nan 8.290 nan 0.000 0.527 81 K N 1.447 121.855 120.400 0.014 0.000 2.138 81 K HA 0.541 4.871 4.320 0.017 0.000 0.263 81 K C 0.866 177.473 176.600 0.010 0.000 0.965 81 K CA 0.099 56.392 56.287 0.010 0.000 0.868 81 K CB 1.561 34.066 32.500 0.009 0.000 1.083 81 K HN 0.365 nan 8.250 nan 0.000 0.443 82 T N -1.470 113.087 114.554 0.005 0.000 2.828 82 T HA 0.075 4.435 4.350 0.017 0.000 0.290 82 T C 1.248 175.945 174.700 -0.004 0.000 1.019 82 T CA -0.401 61.699 62.100 0.001 0.000 1.031 82 T CB 0.770 69.637 68.868 -0.002 0.000 1.001 82 T HN 0.673 nan 8.240 nan 0.000 0.531 83 K N 0.627 121.018 120.400 -0.014 0.000 2.211 83 K HA -0.050 4.280 4.320 0.017 0.000 0.203 83 K C 1.826 178.415 176.600 -0.018 0.000 1.050 83 K CA 1.063 57.336 56.287 -0.024 0.000 0.945 83 K CB -0.629 31.842 32.500 -0.048 0.000 0.732 83 K HN 0.383 nan 8.250 nan 0.000 0.451 84 V N 2.238 122.143 119.914 -0.014 0.000 2.358 84 V HA -0.202 3.928 4.120 0.017 0.000 0.246 84 V C 2.193 178.282 176.094 -0.008 0.000 1.047 84 V CA 1.988 64.281 62.300 -0.012 0.000 1.035 84 V CB -0.484 31.332 31.823 -0.011 0.000 0.658 84 V HN 0.389 nan 8.190 nan 0.000 0.452 85 E N -0.140 120.057 120.200 -0.005 0.000 2.077 85 E HA -0.174 4.186 4.350 0.017 0.000 0.193 85 E C 2.240 178.840 176.600 0.000 0.000 0.989 85 E CA 1.492 57.891 56.400 -0.002 0.000 0.800 85 E CB -0.190 29.510 29.700 0.000 0.000 0.746 85 E HN 0.444 nan 8.360 nan 0.000 0.452 86 V N 1.231 121.146 119.914 0.001 0.000 2.427 86 V HA -0.252 3.878 4.120 0.017 0.000 0.248 86 V C 2.265 178.362 176.094 0.005 0.000 1.051 86 V CA 1.713 64.017 62.300 0.007 0.000 1.048 86 V CB -0.646 31.183 31.823 0.010 0.000 0.666 86 V HN 0.311 nan 8.190 nan 0.000 0.456 87 A N 0.179 122.998 122.820 -0.003 0.000 1.877 87 A HA -0.269 4.061 4.320 0.017 0.000 0.216 87 A C 2.242 179.822 177.584 -0.007 0.000 1.186 87 A CA 2.298 54.331 52.037 -0.007 0.000 0.620 87 A CB -0.527 18.464 19.000 -0.015 0.000 0.822 87 A HN 0.458 nan 8.150 nan 0.000 0.443 88 K N -0.572 119.824 120.400 -0.007 0.000 2.063 88 K HA -0.122 4.208 4.320 0.017 0.000 0.208 88 K C 2.029 178.627 176.600 -0.002 0.000 1.048 88 K CA 1.965 58.248 56.287 -0.006 0.000 0.928 88 K CB -0.383 32.114 32.500 -0.005 0.000 0.713 88 K HN 0.508 nan 8.250 nan 0.000 0.442 89 M N -0.223 119.378 119.600 0.002 0.000 2.065 89 M HA -0.176 4.314 4.480 0.017 0.000 0.259 89 M C 1.847 178.153 176.300 0.009 0.000 1.069 89 M CA 1.834 57.138 55.300 0.007 0.000 1.110 89 M CB -0.143 32.464 32.600 0.011 0.000 1.328 89 M HN 0.185 nan 8.290 nan 0.000 0.405 90 I N -0.509 120.067 120.570 0.010 0.000 2.252 90 I HA -0.310 3.870 4.170 0.017 0.000 0.245 90 I C 2.508 178.626 176.117 0.002 0.000 1.102 90 I CA 1.299 62.606 61.300 0.010 0.000 1.385 90 I CB -0.527 37.481 38.000 0.012 0.000 1.064 90 I HN 0.457 nan 8.210 nan 0.000 0.414 91 Q N 0.869 120.666 119.800 -0.005 0.000 2.181 91 Q HA -0.246 4.104 4.340 0.017 0.000 0.205 91 Q C 1.787 177.782 176.000 -0.007 0.000 0.980 91 Q CA 1.634 57.430 55.803 -0.011 0.000 0.862 91 Q CB 0.111 28.840 28.738 -0.015 0.000 0.905 91 Q HN 0.542 nan 8.270 nan 0.000 0.429 92 E N -0.738 119.460 120.200 -0.003 0.000 2.447 92 E HA 0.046 4.406 4.350 0.017 0.000 0.195 92 E C -0.225 176.376 176.600 0.001 0.000 1.028 92 E CA -0.227 56.172 56.400 -0.002 0.000 0.876 92 E CB 0.704 30.403 29.700 -0.001 0.000 0.885 92 E HN 0.058 nan 8.360 nan 0.000 0.500 93 V N 3.178 123.095 119.914 0.004 0.000 2.584 93 V HA -0.119 4.011 4.120 0.017 0.000 0.303 93 V C 0.295 176.392 176.094 0.005 0.000 1.035 93 V CA 0.885 63.190 62.300 0.008 0.000 1.172 93 V CB 0.148 31.978 31.823 0.013 0.000 0.896 93 V HN 0.108 nan 8.190 nan 0.000 0.486 94 K N 4.887 125.290 120.400 0.005 0.000 2.227 94 K HA 0.600 4.930 4.320 0.017 0.000 0.280 94 K C 0.736 177.339 176.600 0.005 0.000 1.041 94 K CA 0.389 56.678 56.287 0.003 0.000 0.905 94 K CB 1.246 33.748 32.500 0.003 0.000 1.068 94 K HN 1.033 nan 8.250 nan 0.000 0.470 95 G N 2.517 111.319 108.800 0.004 0.000 2.632 95 G HA2 -0.260 3.710 3.960 0.017 0.000 0.224 95 G HA3 -0.260 3.710 3.960 0.017 0.000 0.224 95 G C -0.828 174.076 174.900 0.006 0.000 1.341 95 G CA -0.752 44.351 45.100 0.004 0.000 0.880 95 G HN 0.654 nan 8.290 nan 0.000 0.566 96 E N -0.841 119.363 120.200 0.007 0.000 2.384 96 E HA 0.347 4.707 4.350 0.017 0.000 0.266 96 E C -0.015 176.593 176.600 0.013 0.000 1.012 96 E CA -0.043 56.362 56.400 0.008 0.000 0.901 96 E CB 2.024 31.728 29.700 0.007 0.000 0.967 96 E HN 0.719 nan 8.360 nan 0.000 0.435 97 V N 3.680 123.603 119.914 0.014 0.000 2.398 97 V HA 0.180 4.310 4.120 0.017 0.000 0.286 97 V C -0.563 175.545 176.094 0.022 0.000 1.026 97 V CA -0.247 62.067 62.300 0.023 0.000 0.868 97 V CB 1.713 33.550 31.823 0.024 0.000 0.982 97 V HN 0.624 nan 8.190 nan 0.000 0.443 98 T N 8.834 123.406 114.554 0.030 0.000 2.738 98 T HA 0.484 4.844 4.350 0.017 0.000 0.298 98 T C -0.177 174.538 174.700 0.025 0.000 0.962 98 T CA -0.195 61.900 62.100 -0.008 0.000 0.972 98 T CB 0.242 69.088 68.868 -0.037 0.000 0.928 98 T HN 0.439 nan 8.240 nan 0.000 0.474 99 I N 4.479 125.059 120.570 0.017 0.000 2.342 99 I HA 0.220 4.400 4.170 0.017 0.000 0.291 99 I C 0.719 176.872 176.117 0.060 0.000 1.010 99 I CA -0.660 60.703 61.300 0.105 0.000 1.308 99 I CB 0.479 38.554 38.000 0.125 0.000 1.400 99 I HN 0.564 nan 8.210 nan 0.000 0.488 100 H N 7.376 126.512 119.070 0.110 0.000 2.517 100 H HA 0.436 5.001 4.556 0.015 0.000 0.317 100 H C -0.879 174.512 175.328 0.105 0.000 1.080 100 H CA -0.284 55.784 56.048 0.034 0.000 1.301 100 H CB 1.492 31.248 29.762 -0.009 0.000 1.425 100 H HN 0.569 nan 8.280 nan 0.000 0.471 101 Y N 0.357 120.723 120.300 0.110 0.000 2.644 101 Y HA 0.408 4.962 4.550 0.006 0.000 0.338 101 Y C -1.157 174.785 175.900 0.070 0.000 1.119 101 Y CA -1.448 56.702 58.100 0.082 0.000 1.060 101 Y CB 1.118 39.612 38.460 0.056 0.000 1.294 101 Y HN 0.325 nan 8.280 nan 0.000 0.472 102 N N 1.768 120.624 118.700 0.260 0.000 2.392 102 N HA 0.234 4.984 4.740 0.017 0.000 0.283 102 N C -1.257 174.445 175.510 0.319 0.000 1.003 102 N CA -0.869 52.294 53.050 0.189 0.000 0.892 102 N CB 1.823 40.379 38.487 0.115 0.000 1.193 102 N HN 0.425 nan 8.380 nan 0.000 0.487 103 K N 2.084 122.668 120.400 0.306 0.000 2.379 103 K HA 0.231 4.561 4.320 0.017 0.000 0.284 103 K C 0.255 176.932 176.600 0.128 0.000 1.044 103 K CA 0.029 56.454 56.287 0.230 0.000 0.974 103 K CB 0.463 33.089 32.500 0.211 0.000 0.962 103 K HN 0.541 nan 8.250 nan 0.000 0.474 104 L N 3.347 124.628 121.223 0.097 0.000 3.083 104 L HA 0.151 4.501 4.340 0.017 0.000 0.286 104 L C 0.491 177.393 176.870 0.053 0.000 1.307 104 L CA -0.154 54.730 54.840 0.073 0.000 0.897 104 L CB 0.633 42.741 42.059 0.081 0.000 1.306 104 L HN 0.315 nan 8.230 nan 0.000 0.569 105 Q N 1.177 121.002 119.800 0.042 0.000 2.225 105 Q HA 0.339 4.689 4.340 0.017 0.000 0.222 105 Q C 0.536 176.550 176.000 0.024 0.000 0.887 105 Q CA -0.098 55.720 55.803 0.025 0.000 0.958 105 Q CB 0.526 29.270 28.738 0.011 0.000 1.058 105 Q HN 0.479 nan 8.270 nan 0.000 0.459 106 A N 0.117 122.954 122.820 0.028 0.000 2.302 106 A HA 0.448 4.778 4.320 0.017 0.000 0.285 106 A C -0.326 177.272 177.584 0.023 0.000 1.105 106 A CA -0.423 51.628 52.037 0.023 0.000 0.816 106 A CB 0.397 19.410 19.000 0.022 0.000 1.067 106 A HN 0.411 nan 8.150 nan 0.000 0.489 107 D N 0.641 121.052 120.400 0.017 0.000 3.038 107 D HA -0.122 4.528 4.640 0.017 0.000 0.229 107 D C -1.764 174.550 176.300 0.024 0.000 1.182 107 D CA 1.061 55.071 54.000 0.017 0.000 0.852 107 D CB -0.578 40.230 40.800 0.014 0.000 0.932 107 D HN 0.421 nan 8.370 nan 0.000 0.406 108 P HA -0.123 nan 4.420 nan 0.000 0.222 108 P C 1.324 178.641 177.300 0.028 0.000 1.153 108 P CA 0.785 63.899 63.100 0.023 0.000 0.798 108 P CB 0.353 32.059 31.700 0.010 0.000 0.796 109 K N -0.134 120.278 120.400 0.021 0.000 2.097 109 K HA -0.181 4.150 4.320 0.017 0.000 0.206 109 K C 2.427 179.042 176.600 0.026 0.000 1.049 109 K CA 1.348 57.646 56.287 0.020 0.000 0.933 109 K CB -0.235 32.273 32.500 0.012 0.000 0.717 109 K HN 0.038 nan 8.250 nan 0.000 0.442 110 Q N 1.049 120.865 119.800 0.026 0.000 2.096 110 Q HA 0.001 4.351 4.340 0.017 0.000 0.197 110 Q C 1.831 177.861 176.000 0.051 0.000 0.964 110 Q CA 1.180 56.996 55.803 0.023 0.000 0.838 110 Q CB -0.085 28.659 28.738 0.009 0.000 0.906 110 Q HN 0.225 nan 8.270 nan 0.000 0.444 111 L N 0.409 121.687 121.223 0.091 0.000 2.012 111 L HA -0.234 4.116 4.340 0.017 0.000 0.210 111 L C 2.345 179.379 176.870 0.274 0.000 1.073 111 L CA 1.832 56.797 54.840 0.210 0.000 0.748 111 L CB -0.496 41.662 42.059 0.165 0.000 0.891 111 L HN 0.322 nan 8.230 nan 0.000 0.431 112 E N -0.538 119.745 120.200 0.140 0.000 2.097 112 E HA -0.232 4.128 4.350 0.017 0.000 0.196 112 E C 2.211 178.881 176.600 0.117 0.000 1.000 112 E CA 1.651 58.118 56.400 0.112 0.000 0.804 112 E CB -0.120 29.611 29.700 0.052 0.000 0.740 112 E HN 0.313 nan 8.360 nan 0.000 0.454 113 V N 1.124 121.083 119.914 0.075 0.000 2.283 113 V HA -0.205 3.925 4.120 0.017 0.000 0.243 113 V C 2.157 178.253 176.094 0.004 0.000 1.039 113 V CA 1.292 63.613 62.300 0.034 0.000 1.016 113 V CB -0.339 31.489 31.823 0.008 0.000 0.650 113 V HN 0.272 nan 8.190 nan 0.000 0.449 114 L N -1.097 120.097 121.223 -0.049 0.000 2.633 114 L HA -0.022 4.328 4.340 0.017 0.000 0.235 114 L C 1.319 177.887 176.870 -0.502 0.000 1.163 114 L CA 1.086 55.771 54.840 -0.259 0.000 0.859 114 L CB -0.301 41.547 42.059 -0.352 0.000 0.973 114 L HN 0.338 nan 8.230 nan 0.000 0.451 115 F N -2.781 117.166 119.950 -0.005 0.000 2.798 115 F HA 0.141 4.673 4.527 0.008 0.000 0.328 115 F C 1.697 177.498 175.800 0.002 0.000 1.098 115 F CA -0.240 57.766 58.000 0.010 0.000 1.172 115 F CB -0.038 38.968 39.000 0.009 0.000 1.072 115 F HN -0.077 nan 8.300 nan 0.000 0.555 116 N N -0.052 118.723 118.700 0.124 0.000 2.376 116 N HA 0.091 4.842 4.740 0.017 0.000 0.177 116 N C 1.401 176.938 175.510 0.045 0.000 1.024 116 N CA 0.716 53.811 53.050 0.076 0.000 0.893 116 N CB 0.124 38.642 38.487 0.052 0.000 0.980 116 N HN 0.237 nan 8.380 nan 0.000 0.439 117 G N -0.061 108.755 108.800 0.028 0.000 2.525 117 G HA2 0.412 4.383 3.960 0.017 0.000 0.287 117 G HA3 0.412 4.383 3.960 0.017 0.000 0.287 117 G C -2.301 172.612 174.900 0.022 0.000 1.350 117 G CA -0.690 44.419 45.100 0.016 0.000 1.039 117 G HN 0.081 nan 8.290 nan 0.000 0.513 118 P HA 0.495 nan 4.420 nan 0.000 0.280 118 P C 0.489 177.799 177.300 0.016 0.000 1.272 118 P CA 0.546 63.657 63.100 0.019 0.000 0.819 118 P CB 1.449 33.158 31.700 0.014 0.000 1.122 119 G N -0.648 108.163 108.800 0.020 0.000 2.213 119 G HA2 -0.192 3.778 3.960 0.017 0.000 0.226 119 G HA3 -0.192 3.778 3.960 0.017 0.000 0.226 119 G C -0.110 174.803 174.900 0.022 0.000 0.992 119 G CA -0.192 44.917 45.100 0.014 0.000 0.632 119 G HN 0.460 nan 8.290 nan 0.000 0.511 120 I N 2.096 122.691 120.570 0.041 0.000 2.436 120 I HA 0.369 4.549 4.170 0.017 0.000 0.289 120 I C 0.633 176.785 176.117 0.059 0.000 1.083 120 I CA -0.051 61.290 61.300 0.067 0.000 1.372 120 I CB 1.181 39.253 38.000 0.119 0.000 1.408 120 I HN 0.251 nan 8.210 nan 0.000 0.516 121 E N 5.562 125.786 120.200 0.040 0.000 2.227 121 E HA 0.524 4.884 4.350 0.017 0.000 0.282 121 E C -0.669 175.938 176.600 0.012 0.000 1.015 121 E CA -0.362 56.051 56.400 0.022 0.000 0.823 121 E CB 0.842 30.544 29.700 0.003 0.000 1.081 121 E HN 0.744 nan 8.360 nan 0.000 0.396 122 S N 1.752 117.463 115.700 0.019 0.000 2.627 122 S HA 0.655 5.135 4.470 0.017 0.000 0.283 122 S C -0.977 173.629 174.600 0.010 0.000 1.127 122 S CA -0.910 57.295 58.200 0.008 0.000 0.863 122 S CB 1.802 65.031 63.200 0.049 0.000 1.121 122 S HN 0.236 nan 8.310 nan 0.000 0.479 123 V N 1.604 121.518 119.914 -0.001 0.000 2.531 123 V HA 0.529 4.659 4.120 0.017 0.000 0.301 123 V C -0.280 175.816 176.094 0.003 0.000 1.034 123 V CA -0.849 61.449 62.300 -0.003 0.000 0.865 123 V CB 1.828 33.640 31.823 -0.018 0.000 0.995 123 V HN 0.869 nan 8.190 nan 0.000 0.424 124 K N 5.274 125.663 120.400 -0.018 0.000 2.322 124 K HA 0.521 4.851 4.320 0.017 0.000 0.283 124 K C -0.429 176.126 176.600 -0.074 0.000 1.042 124 K CA 0.053 56.299 56.287 -0.069 0.000 0.958 124 K CB 1.012 33.406 32.500 -0.178 0.000 0.984 124 K HN 0.817 nan 8.250 nan 0.000 0.473 125 I N 0.000 120.530 120.570 -0.066 0.000 2.984 125 I HA 0.000 4.180 4.170 0.017 0.000 0.288 125 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 125 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494