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 3hgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FAASEAAIPA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYWRQTRG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.770 122.171 120.400 0.002 0.000 2.107 2 K HA 0.522 4.821 4.320 -0.035 0.000 0.251 2 K C 0.256 176.857 176.600 0.001 0.000 1.012 2 K CA -0.149 56.139 56.287 0.001 0.000 0.920 2 K CB 0.964 33.464 32.500 0.001 0.000 1.033 2 K HN 0.726 nan 8.250 nan 0.000 0.478 3 T N -1.381 113.174 114.554 0.001 0.000 2.860 3 T HA 0.083 4.412 4.350 -0.035 0.000 0.299 3 T C -1.854 172.847 174.700 0.001 0.000 1.045 3 T CA -1.469 60.631 62.100 0.001 0.000 1.071 3 T CB 0.662 69.530 68.868 0.001 0.000 0.985 3 T HN 0.243 nan 8.240 nan 0.000 0.537 4 P HA -0.096 nan 4.420 nan 0.000 0.215 4 P C 1.309 178.609 177.300 0.001 0.000 1.157 4 P CA 1.188 64.288 63.100 0.002 0.000 0.874 4 P CB 0.005 31.706 31.700 0.002 0.000 0.790 5 E N -0.688 119.512 120.200 0.001 0.000 2.153 5 E HA -0.157 4.172 4.350 -0.035 0.000 0.194 5 E C 1.504 178.104 176.600 0.000 0.000 0.988 5 E CA 1.149 57.550 56.400 0.000 0.000 0.811 5 E CB -0.693 29.007 29.700 0.000 0.000 0.746 5 E HN 0.325 nan 8.360 nan 0.000 0.466 6 D N -0.583 119.817 120.400 0.000 0.000 2.349 6 D HA 0.010 4.629 4.640 -0.035 0.000 0.215 6 D C -0.162 176.138 176.300 0.000 0.000 1.016 6 D CA 0.138 54.138 54.000 0.000 0.000 0.870 6 D CB -0.045 40.755 40.800 0.000 0.000 0.917 6 D HN 0.137 nan 8.370 nan 0.000 0.524 7 C N 1.564 120.864 119.300 0.000 0.000 2.590 7 C HA 0.029 4.468 4.460 -0.035 0.000 0.411 7 C C 2.116 177.106 174.990 -0.000 0.000 1.420 7 C CA 0.092 59.110 59.018 0.000 0.000 1.643 7 C CB 0.070 27.810 27.740 0.000 0.000 2.528 7 C HN 0.298 nan 8.230 nan 0.000 0.606 8 T N 1.577 116.131 114.554 -0.000 0.000 3.035 8 T HA 0.254 4.583 4.350 -0.035 0.000 0.259 8 T C 1.003 175.703 174.700 -0.001 0.000 1.078 8 T CA 1.142 63.241 62.100 -0.000 0.000 1.132 8 T CB 0.152 69.020 68.868 -0.000 0.000 0.900 8 T HN 0.977 nan 8.240 nan 0.000 0.480 9 G N -0.599 108.200 108.800 -0.001 0.000 2.619 9 G HA2 0.499 4.438 3.960 -0.035 0.000 0.305 9 G HA3 0.499 4.438 3.960 -0.035 0.000 0.305 9 G C 0.002 174.901 174.900 -0.001 0.000 1.330 9 G CA -0.797 44.302 45.100 -0.001 0.000 0.789 9 G HN 0.122 nan 8.290 nan 0.000 0.487 10 L N 0.527 121.749 121.223 -0.001 0.000 2.201 10 L HA -0.009 4.310 4.340 -0.035 0.000 0.212 10 L C 3.168 180.037 176.870 -0.001 0.000 1.105 10 L CA 1.508 56.347 54.840 -0.001 0.000 0.775 10 L CB -0.323 41.735 42.059 -0.002 0.000 0.913 10 L HN 0.667 nan 8.230 nan 0.000 0.440 11 A N -0.002 122.817 122.820 -0.001 0.000 1.902 11 A HA -0.218 4.081 4.320 -0.035 0.000 0.217 11 A C 1.929 179.513 177.584 0.000 0.000 1.181 11 A CA 1.868 53.905 52.037 -0.000 0.000 0.623 11 A CB -0.386 18.614 19.000 -0.000 0.000 0.818 11 A HN 0.335 nan 8.150 nan 0.000 0.443 12 D N 0.006 120.406 120.400 0.000 0.000 2.117 12 D HA -0.094 4.525 4.640 -0.035 0.000 0.198 12 D C 1.977 178.278 176.300 0.001 0.000 0.982 12 D CA 0.828 54.828 54.000 0.001 0.000 0.828 12 D CB -0.275 40.525 40.800 0.001 0.000 0.967 12 D HN 0.322 nan 8.370 nan 0.000 0.464 13 I N 1.109 121.679 120.570 0.001 0.000 2.163 13 I HA -0.245 3.904 4.170 -0.035 0.000 0.243 13 I C 2.366 178.484 176.117 0.002 0.000 1.085 13 I CA 1.239 62.539 61.300 0.001 0.000 1.347 13 I CB -0.579 37.420 38.000 -0.000 0.000 1.044 13 I HN 0.002 nan 8.210 nan 0.000 0.408 14 R N 0.320 120.821 120.500 0.001 0.000 2.115 14 R HA -0.179 4.140 4.340 -0.035 0.000 0.230 14 R C 2.162 178.464 176.300 0.002 0.000 1.111 14 R CA 1.134 57.235 56.100 0.002 0.000 0.976 14 R CB -0.265 30.035 30.300 0.001 0.000 0.870 14 R HN 0.455 nan 8.270 nan 0.000 0.445 15 E N 1.022 121.223 120.200 0.002 0.000 2.058 15 E HA -0.235 4.094 4.350 -0.035 0.000 0.194 15 E C 1.909 178.511 176.600 0.004 0.000 0.997 15 E CA 1.482 57.883 56.400 0.003 0.000 0.801 15 E CB -0.070 29.631 29.700 0.002 0.000 0.746 15 E HN 0.357 nan 8.360 nan 0.000 0.450 16 A N 0.859 123.682 122.820 0.004 0.000 1.902 16 A HA -0.138 4.161 4.320 -0.035 0.000 0.217 16 A C 2.225 179.813 177.584 0.007 0.000 1.181 16 A CA 1.420 53.460 52.037 0.005 0.000 0.623 16 A CB -0.605 18.398 19.000 0.005 0.000 0.818 16 A HN 0.381 nan 8.150 nan 0.000 0.443 17 I N -0.140 120.434 120.570 0.007 0.000 2.315 17 I HA -0.214 3.936 4.170 -0.035 0.000 0.248 17 I C 1.752 177.874 176.117 0.009 0.000 1.117 17 I CA 1.277 62.582 61.300 0.009 0.000 1.404 17 I CB -0.370 37.635 38.000 0.007 0.000 1.071 17 I HN 0.257 nan 8.210 nan 0.000 0.419 18 D N 0.516 120.920 120.400 0.007 0.000 2.117 18 D HA -0.211 4.408 4.640 -0.035 0.000 0.197 18 D C 2.197 178.502 176.300 0.008 0.000 0.987 18 D CA 1.088 55.091 54.000 0.006 0.000 0.829 18 D CB -0.259 40.544 40.800 0.005 0.000 0.961 18 D HN 0.101 nan 8.370 nan 0.000 0.460 19 R N 0.773 121.278 120.500 0.008 0.000 2.096 19 R HA -0.001 4.318 4.340 -0.035 0.000 0.235 19 R C 2.189 178.496 176.300 0.011 0.000 1.127 19 R CA 0.859 56.965 56.100 0.009 0.000 0.968 19 R CB -0.613 29.692 30.300 0.007 0.000 0.861 19 R HN 0.205 nan 8.270 nan 0.000 0.440 20 I N 0.207 120.784 120.570 0.012 0.000 2.333 20 I HA -0.182 3.967 4.170 -0.035 0.000 0.246 20 I C 1.379 177.507 176.117 0.018 0.000 1.106 20 I CA 1.240 62.549 61.300 0.016 0.000 1.411 20 I CB -0.288 37.723 38.000 0.018 0.000 1.082 20 I HN 0.117 nan 8.210 nan 0.000 0.420 21 D N 0.790 121.199 120.400 0.016 0.000 2.117 21 D HA -0.174 4.445 4.640 -0.035 0.000 0.197 21 D C 2.014 178.321 176.300 0.013 0.000 0.987 21 D CA 1.105 55.114 54.000 0.014 0.000 0.829 21 D CB -0.304 40.502 40.800 0.011 0.000 0.961 21 D HN 0.134 nan 8.370 nan 0.000 0.460 22 L N 1.203 122.433 121.223 0.013 0.000 2.046 22 L HA -0.155 4.164 4.340 -0.035 0.000 0.208 22 L C 1.380 178.262 176.870 0.019 0.000 1.077 22 L CA 1.804 56.653 54.840 0.014 0.000 0.747 22 L CB -0.559 41.508 42.059 0.012 0.000 0.896 22 L HN -0.148 nan 8.230 nan 0.000 0.432 23 D N -0.360 120.052 120.400 0.018 0.000 2.123 23 D HA -0.216 4.404 4.640 -0.035 0.000 0.196 23 D C 2.314 178.630 176.300 0.027 0.000 0.992 23 D CA 1.846 55.859 54.000 0.021 0.000 0.833 23 D CB -0.114 40.697 40.800 0.018 0.000 0.954 23 D HN 0.434 nan 8.370 nan 0.000 0.455 24 I N 0.220 120.805 120.570 0.026 0.000 2.163 24 I HA -0.221 3.928 4.170 -0.035 0.000 0.240 24 I C 2.444 178.581 176.117 0.034 0.000 1.081 24 I CA 0.522 61.839 61.300 0.029 0.000 1.353 24 I CB -0.199 37.813 38.000 0.021 0.000 1.054 24 I HN -0.123 nan 8.210 nan 0.000 0.407 25 V N 0.599 120.529 119.914 0.027 0.000 2.324 25 V HA -0.358 3.741 4.120 -0.035 0.000 0.250 25 V C 2.421 178.545 176.094 0.050 0.000 1.060 25 V CA 2.014 64.333 62.300 0.033 0.000 1.042 25 V CB -0.855 30.980 31.823 0.019 0.000 0.650 25 V HN 0.502 nan 8.190 nan 0.000 0.450 26 Q N -0.446 119.380 119.800 0.045 0.000 2.119 26 Q HA -0.116 4.203 4.340 -0.035 0.000 0.201 26 Q C 2.443 178.483 176.000 0.067 0.000 0.972 26 Q CA 1.570 57.404 55.803 0.051 0.000 0.847 26 Q CB -0.417 28.344 28.738 0.039 0.000 0.903 26 Q HN 0.684 nan 8.270 nan 0.000 0.433 27 A N 0.903 123.761 122.820 0.063 0.000 1.940 27 A HA -0.168 4.131 4.320 -0.035 0.000 0.219 27 A C 2.042 179.685 177.584 0.099 0.000 1.176 27 A CA 1.155 53.236 52.037 0.072 0.000 0.631 27 A CB -0.623 18.411 19.000 0.056 0.000 0.814 27 A HN 0.290 nan 8.150 nan 0.000 0.446 28 L N -0.891 120.399 121.223 0.111 0.000 2.093 28 L HA -0.071 4.248 4.340 -0.035 0.000 0.208 28 L C 2.803 179.817 176.870 0.239 0.000 1.085 28 L CA 0.892 55.843 54.840 0.185 0.000 0.755 28 L CB -0.668 41.503 42.059 0.187 0.000 0.904 28 L HN 0.482 nan 8.230 nan 0.000 0.435 29 G N -0.067 108.828 108.800 0.159 0.000 2.418 29 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.217 29 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.217 29 G C 1.744 176.724 174.900 0.134 0.000 1.158 29 G CA 0.417 45.599 45.100 0.136 0.000 0.771 29 G HN 0.275 nan 8.290 nan 0.000 0.545 30 R N -0.324 120.255 120.500 0.131 0.000 2.092 30 R HA 0.073 4.392 4.340 -0.035 0.000 0.231 30 R C 2.628 179.075 176.300 0.243 0.000 1.119 30 R CA 0.914 57.105 56.100 0.152 0.000 0.970 30 R CB -0.290 30.110 30.300 0.167 0.000 0.864 30 R HN 0.228 nan 8.270 nan 0.000 0.440 31 R N 0.579 121.212 120.500 0.221 0.000 2.096 31 R HA -0.157 4.162 4.340 -0.035 0.000 0.235 31 R C 2.138 178.593 176.300 0.258 0.000 1.127 31 R CA 1.565 57.778 56.100 0.188 0.000 0.968 31 R CB -0.123 30.173 30.300 -0.006 0.000 0.861 31 R HN 0.081 nan 8.270 nan 0.000 0.440 32 M N 1.319 121.143 119.600 0.374 0.000 2.149 32 M HA -0.157 4.302 4.480 -0.035 0.000 0.261 32 M C 1.045 177.412 176.300 0.111 0.000 1.064 32 M CA 1.772 57.283 55.300 0.350 0.000 1.102 32 M CB -0.249 32.501 32.600 0.249 0.000 1.369 32 M HN 0.060 nan 8.290 nan 0.000 0.408 33 D N -1.049 119.376 120.400 0.041 0.000 2.123 33 D HA -0.193 4.426 4.640 -0.035 0.000 0.196 33 D C 1.873 178.081 176.300 -0.154 0.000 0.992 33 D CA 1.632 55.562 54.000 -0.116 0.000 0.833 33 D CB -0.514 40.170 40.800 -0.193 0.000 0.954 33 D HN 0.466 nan 8.370 nan 0.000 0.455 34 Y N 0.501 120.819 120.300 0.030 0.000 2.263 34 Y HA -0.100 4.446 4.550 -0.005 0.000 0.292 34 Y C 2.535 178.468 175.900 0.055 0.000 1.130 34 Y CA 0.382 58.508 58.100 0.044 0.000 1.179 34 Y CB -0.502 37.982 38.460 0.040 0.000 0.998 34 Y HN -0.170 nan 8.280 nan 0.000 0.532 35 V N 0.093 120.132 119.914 0.209 0.000 2.343 35 V HA -0.296 3.803 4.120 -0.035 0.000 0.247 35 V C 2.119 178.261 176.094 0.080 0.000 1.051 35 V CA 1.883 64.288 62.300 0.174 0.000 1.036 35 V CB -0.484 31.509 31.823 0.284 0.000 0.654 35 V HN 0.333 nan 8.190 nan 0.000 0.451 36 K N 0.160 120.516 120.400 -0.074 0.000 2.057 36 K HA -0.104 4.195 4.320 -0.035 0.000 0.207 36 K C 2.287 178.814 176.600 -0.120 0.000 1.049 36 K CA 1.420 57.494 56.287 -0.355 0.000 0.931 36 K CB -0.413 31.540 32.500 -0.912 0.000 0.714 36 K HN 0.469 nan 8.250 nan 0.000 0.440 37 A N 1.314 124.105 122.820 -0.048 0.000 1.972 37 A HA -0.106 4.193 4.320 -0.035 0.000 0.219 37 A C 2.280 179.915 177.584 0.085 0.000 1.169 37 A CA 1.748 53.798 52.037 0.022 0.000 0.635 37 A CB -0.598 18.420 19.000 0.031 0.000 0.810 37 A HN 0.337 nan 8.150 nan 0.000 0.446 38 A N 0.395 123.327 122.820 0.187 0.000 2.121 38 A HA -0.021 4.278 4.320 -0.035 0.000 0.218 38 A C 2.355 180.081 177.584 0.237 0.000 1.154 38 A CA 1.868 54.083 52.037 0.297 0.000 0.679 38 A CB -0.834 18.326 19.000 0.266 0.000 0.795 38 A HN 0.974 nan 8.150 nan 0.000 0.458 39 S N 0.964 116.790 115.700 0.209 0.000 2.423 39 S HA -0.221 4.228 4.470 -0.035 0.000 0.231 39 S C 1.840 176.566 174.600 0.209 0.000 1.014 39 S CA 1.038 59.430 58.200 0.321 0.000 0.965 39 S CB -0.528 62.947 63.200 0.458 0.000 0.785 39 S HN 0.814 nan 8.310 nan 0.000 0.495 40 R N 0.170 120.624 120.500 -0.076 0.000 2.339 40 R HA 0.170 4.489 4.340 -0.035 0.000 0.199 40 R C 0.405 176.466 176.300 -0.398 0.000 1.018 40 R CA 0.680 56.603 56.100 -0.294 0.000 1.036 40 R CB -0.694 29.344 30.300 -0.438 0.000 0.899 40 R HN 0.518 nan 8.270 nan 0.000 0.473 41 F N 0.959 120.999 119.950 0.150 0.000 2.684 41 F HA 0.464 4.965 4.527 -0.042 0.000 0.298 41 F C 0.407 176.284 175.800 0.128 0.000 1.120 41 F CA -0.786 57.285 58.000 0.119 0.000 1.332 41 F CB 0.975 40.030 39.000 0.092 0.000 0.986 41 F HN 0.064 nan 8.300 nan 0.000 0.524 42 A N 0.213 123.203 122.820 0.283 0.000 2.335 42 A HA 0.750 5.049 4.320 -0.035 0.000 0.304 42 A C 0.783 178.534 177.584 0.278 0.000 1.118 42 A CA -0.177 51.997 52.037 0.227 0.000 0.757 42 A CB 1.001 20.091 19.000 0.151 0.000 1.188 42 A HN 0.278 nan 8.150 nan 0.000 0.460 43 A N 1.762 124.689 122.820 0.178 0.000 1.930 43 A HA 0.297 4.596 4.320 -0.035 0.000 0.217 43 A C 1.380 179.090 177.584 0.209 0.000 1.175 43 A CA 1.912 54.060 52.037 0.185 0.000 0.627 43 A CB -0.191 18.876 19.000 0.111 0.000 0.815 43 A HN 1.332 nan 8.150 nan 0.000 0.443 44 S N -2.319 113.389 115.700 0.015 0.000 2.661 44 S HA 0.393 4.842 4.470 -0.035 0.000 0.285 44 S C 0.346 174.553 174.600 -0.655 0.000 1.138 44 S CA -0.226 57.833 58.200 -0.235 0.000 0.855 44 S CB 1.171 64.286 63.200 -0.141 0.000 1.136 44 S HN 0.366 nan 8.310 nan 0.000 0.484 45 E N 1.040 120.644 120.200 -0.993 0.000 2.204 45 E HA -0.037 4.292 4.350 -0.035 0.000 0.194 45 E C 1.986 178.344 176.600 -0.404 0.000 0.989 45 E CA 1.026 56.910 56.400 -0.860 0.000 0.824 45 E CB -0.228 29.068 29.700 -0.674 0.000 0.756 45 E HN 0.628 nan 8.360 nan 0.000 0.477 46 A N 1.720 124.370 122.820 -0.283 0.000 1.972 46 A HA -0.093 4.206 4.320 -0.035 0.000 0.219 46 A C 2.401 179.914 177.584 -0.119 0.000 1.169 46 A CA 1.518 53.461 52.037 -0.157 0.000 0.635 46 A CB -0.502 18.431 19.000 -0.110 0.000 0.810 46 A HN 0.293 nan 8.150 nan 0.000 0.446 47 A N -0.384 122.357 122.820 -0.131 0.000 2.119 47 A HA 0.068 4.367 4.320 -0.035 0.000 0.217 47 A C 1.981 179.533 177.584 -0.054 0.000 1.153 47 A CA 1.089 53.084 52.037 -0.069 0.000 0.692 47 A CB -0.529 18.448 19.000 -0.037 0.000 0.799 47 A HN 0.522 nan 8.150 nan 0.000 0.458 48 I N 0.046 120.556 120.570 -0.100 0.000 2.163 48 I HA -0.148 4.001 4.170 -0.035 0.000 0.240 48 I C -0.393 175.720 176.117 -0.006 0.000 1.081 48 I CA 1.198 62.467 61.300 -0.051 0.000 1.353 48 I CB -1.304 36.639 38.000 -0.094 0.000 1.054 48 I HN 0.181 nan 8.210 nan 0.000 0.407 49 P HA -0.144 nan 4.420 nan 0.000 0.218 49 P C 0.389 177.704 177.300 0.025 0.000 1.146 49 P CA 1.313 64.428 63.100 0.026 0.000 0.813 49 P CB -0.108 31.610 31.700 0.031 0.000 0.778 50 A N -1.050 121.777 122.820 0.011 0.000 2.154 50 A HA -0.162 4.137 4.320 -0.035 0.000 0.274 50 A C -1.140 176.449 177.584 0.009 0.000 1.373 50 A CA 0.437 52.480 52.037 0.009 0.000 0.751 50 A CB -1.927 17.079 19.000 0.011 0.000 1.149 50 A HN 0.238 nan 8.150 nan 0.000 0.337 51 P HA -0.172 nan 4.420 nan 0.000 0.219 51 P C 1.429 178.731 177.300 0.004 0.000 1.146 51 P CA 1.309 64.423 63.100 0.023 0.000 0.808 51 P CB 0.197 31.912 31.700 0.025 0.000 0.779 52 E N -0.125 120.073 120.200 -0.004 0.000 2.110 52 E HA -0.233 4.096 4.350 -0.035 0.000 0.193 52 E C 2.184 178.769 176.600 -0.025 0.000 0.988 52 E CA 0.826 57.218 56.400 -0.014 0.000 0.804 52 E CB -0.192 29.501 29.700 -0.012 0.000 0.745 52 E HN -0.023 nan 8.360 nan 0.000 0.458 53 R N 0.529 121.014 120.500 -0.024 0.000 2.075 53 R HA -0.086 4.233 4.340 -0.035 0.000 0.232 53 R C 2.371 178.639 176.300 -0.053 0.000 1.126 53 R CA 1.150 57.228 56.100 -0.037 0.000 0.963 53 R CB -0.412 29.873 30.300 -0.025 0.000 0.858 53 R HN 0.181 nan 8.270 nan 0.000 0.435 54 V N 0.924 120.811 119.914 -0.044 0.000 2.343 54 V HA -0.221 3.878 4.120 -0.035 0.000 0.247 54 V C 2.561 178.620 176.094 -0.059 0.000 1.051 54 V CA 1.869 64.132 62.300 -0.062 0.000 1.036 54 V CB -0.884 30.905 31.823 -0.057 0.000 0.654 54 V HN 0.369 nan 8.190 nan 0.000 0.451 55 A N -0.056 122.740 122.820 -0.040 0.000 1.933 55 A HA -0.081 4.218 4.320 -0.035 0.000 0.218 55 A C 2.361 179.903 177.584 -0.070 0.000 1.175 55 A CA 2.071 54.083 52.037 -0.041 0.000 0.628 55 A CB -0.623 18.361 19.000 -0.025 0.000 0.814 55 A HN 0.576 nan 8.150 nan 0.000 0.444 56 A N -0.945 121.826 122.820 -0.081 0.000 1.970 56 A HA 0.075 4.374 4.320 -0.035 0.000 0.216 56 A C 2.191 179.675 177.584 -0.167 0.000 1.170 56 A CA 1.381 53.353 52.037 -0.109 0.000 0.645 56 A CB -0.430 18.515 19.000 -0.092 0.000 0.816 56 A HN 0.499 nan 8.150 nan 0.000 0.447 57 M N -0.488 119.012 119.600 -0.167 0.000 2.132 57 M HA -0.074 4.385 4.480 -0.035 0.000 0.263 57 M C 2.052 178.173 176.300 -0.299 0.000 1.065 57 M CA 1.205 56.361 55.300 -0.241 0.000 1.122 57 M CB -0.480 32.011 32.600 -0.181 0.000 1.365 57 M HN 0.383 nan 8.290 nan 0.000 0.411 58 L N 0.209 121.314 121.223 -0.198 0.000 1.955 58 L HA -0.185 4.134 4.340 -0.035 0.000 0.213 58 L C -0.388 176.355 176.870 -0.211 0.000 1.072 58 L CA 1.677 56.416 54.840 -0.167 0.000 0.755 58 L CB -2.299 39.711 42.059 -0.081 0.000 0.888 58 L HN 0.176 nan 8.230 nan 0.000 0.432 59 P HA -0.202 nan 4.420 nan 0.000 0.220 59 P C 1.246 178.367 177.300 -0.299 0.000 1.148 59 P CA 1.454 64.441 63.100 -0.188 0.000 0.803 59 P CB -0.043 31.575 31.700 -0.137 0.000 0.782 60 E N 0.493 120.432 120.200 -0.434 0.000 2.072 60 E HA -0.179 4.150 4.350 -0.035 0.000 0.191 60 E C 2.104 178.015 176.600 -1.149 0.000 0.985 60 E CA 0.871 56.829 56.400 -0.737 0.000 0.801 60 E CB -0.070 29.169 29.700 -0.768 0.000 0.750 60 E HN 0.072 nan 8.360 nan 0.000 0.452 61 R N 0.028 119.986 120.500 -0.904 0.000 2.115 61 R HA 0.019 4.338 4.340 -0.035 0.000 0.226 61 R C 2.302 178.439 176.300 -0.272 0.000 1.100 61 R CA 1.034 56.728 56.100 -0.677 0.000 0.980 61 R CB -0.208 29.655 30.300 -0.727 0.000 0.875 61 R HN 0.184 nan 8.270 nan 0.000 0.445 62 A N 0.931 123.614 122.820 -0.228 0.000 1.902 62 A HA -0.205 4.094 4.320 -0.035 0.000 0.217 62 A C 2.093 179.642 177.584 -0.058 0.000 1.181 62 A CA 1.477 53.460 52.037 -0.090 0.000 0.623 62 A CB -0.464 18.488 19.000 -0.080 0.000 0.818 62 A HN 0.230 nan 8.150 nan 0.000 0.443 63 R N -1.448 118.969 120.500 -0.138 0.000 2.073 63 R HA -0.188 4.131 4.340 -0.035 0.000 0.234 63 R C 1.979 178.335 176.300 0.093 0.000 1.134 63 R CA 1.843 57.907 56.100 -0.060 0.000 0.952 63 R CB -0.316 29.904 30.300 -0.133 0.000 0.850 63 R HN 0.694 nan 8.270 nan 0.000 0.433 64 W N 0.254 121.521 121.300 -0.056 0.000 2.342 64 W HA -0.063 4.527 4.660 -0.117 0.000 0.297 64 W C 2.329 178.839 176.519 -0.015 0.000 1.213 64 W CA 0.828 58.144 57.345 -0.050 0.000 1.251 64 W CB -1.124 28.282 29.460 -0.091 0.000 1.136 64 W HN 0.286 nan 8.180 nan 0.000 0.526 65 A N 0.351 123.306 122.820 0.225 0.000 1.908 65 A HA -0.243 4.056 4.320 -0.035 0.000 0.218 65 A C 1.920 179.584 177.584 0.132 0.000 1.181 65 A CA 2.042 54.181 52.037 0.171 0.000 0.627 65 A CB -0.845 18.247 19.000 0.153 0.000 0.818 65 A HN 0.368 nan 8.150 nan 0.000 0.445 66 E N -0.482 119.782 120.200 0.107 0.000 2.110 66 E HA -0.183 4.146 4.350 -0.035 0.000 0.193 66 E C 1.909 178.555 176.600 0.078 0.000 0.988 66 E CA 1.295 57.743 56.400 0.080 0.000 0.804 66 E CB -0.145 29.590 29.700 0.059 0.000 0.745 66 E HN 0.737 nan 8.360 nan 0.000 0.458 67 E N 0.271 120.528 120.200 0.096 0.000 2.338 67 E HA -0.053 4.276 4.350 -0.035 0.000 0.197 67 E C 0.900 177.536 176.600 0.059 0.000 1.007 67 E CA 0.392 56.839 56.400 0.078 0.000 0.849 67 E CB 0.147 29.907 29.700 0.100 0.000 0.774 67 E HN 0.167 nan 8.360 nan 0.000 0.506 68 N N -0.324 118.419 118.700 0.073 0.000 2.234 68 N HA 0.060 4.779 4.740 -0.035 0.000 0.227 68 N C 0.242 175.789 175.510 0.062 0.000 1.151 68 N CA 0.520 53.605 53.050 0.058 0.000 0.865 68 N CB 1.614 40.138 38.487 0.062 0.000 1.066 68 N HN 0.151 nan 8.380 nan 0.000 0.515 69 G N 1.447 110.284 108.800 0.061 0.000 2.221 69 G HA2 -0.259 3.680 3.960 -0.035 0.000 0.265 69 G HA3 -0.259 3.680 3.960 -0.035 0.000 0.265 69 G C -0.218 174.723 174.900 0.067 0.000 1.041 69 G CA 0.282 45.415 45.100 0.054 0.000 0.807 69 G HN 0.248 nan 8.290 nan 0.000 0.502 70 L N -0.852 120.428 121.223 0.096 0.000 2.333 70 L HA 0.515 4.834 4.340 -0.035 0.000 0.269 70 L C 0.334 177.287 176.870 0.138 0.000 1.010 70 L CA -1.264 53.654 54.840 0.129 0.000 0.818 70 L CB 1.554 43.729 42.059 0.194 0.000 1.306 70 L HN 0.131 nan 8.230 nan 0.000 0.430 71 D N 0.968 121.459 120.400 0.152 0.000 2.451 71 D HA 0.144 4.763 4.640 -0.035 0.000 0.254 71 D C 0.898 177.318 176.300 0.201 0.000 1.204 71 D CA 0.576 54.669 54.000 0.156 0.000 0.896 71 D CB 1.422 42.309 40.800 0.145 0.000 1.136 71 D HN 0.610 nan 8.370 nan 0.000 0.499 72 A N 5.805 128.703 122.820 0.129 0.000 1.851 72 A HA -0.111 4.188 4.320 -0.035 0.000 0.216 72 A C -0.325 177.320 177.584 0.101 0.000 1.195 72 A CA 1.152 53.249 52.037 0.099 0.000 0.622 72 A CB -1.486 17.547 19.000 0.055 0.000 0.831 72 A HN 0.612 nan 8.150 nan 0.000 0.444 73 P HA -0.183 nan 4.420 nan 0.000 0.216 73 P C 1.480 178.862 177.300 0.136 0.000 1.150 73 P CA 1.319 64.478 63.100 0.098 0.000 0.843 73 P CB -0.172 31.583 31.700 0.093 0.000 0.787 74 F N 0.418 120.398 119.950 0.049 0.000 2.046 74 F HA -0.206 4.308 4.527 -0.022 0.000 0.297 74 F C 1.961 177.808 175.800 0.078 0.000 1.123 74 F CA 1.550 59.581 58.000 0.052 0.000 1.199 74 F CB -1.103 37.922 39.000 0.042 0.000 0.972 74 F HN -0.300 nan 8.300 nan 0.000 0.474 75 V N 0.680 120.486 119.914 -0.180 0.000 2.343 75 V HA -0.300 3.799 4.120 -0.035 0.000 0.247 75 V C 2.460 178.572 176.094 0.030 0.000 1.051 75 V CA 2.277 64.473 62.300 -0.174 0.000 1.036 75 V CB -0.820 31.075 31.823 0.120 0.000 0.654 75 V HN 0.454 nan 8.190 nan 0.000 0.451 76 E N 0.138 120.366 120.200 0.045 0.000 2.118 76 E HA -0.203 4.126 4.350 -0.035 0.000 0.195 76 E C 2.269 178.895 176.600 0.043 0.000 0.992 76 E CA 1.332 57.767 56.400 0.057 0.000 0.804 76 E CB -0.375 29.338 29.700 0.020 0.000 0.741 76 E HN 0.624 nan 8.360 nan 0.000 0.458 77 G N 0.920 109.709 108.800 -0.017 0.000 2.408 77 G HA2 -0.213 3.726 3.960 -0.035 0.000 0.217 77 G HA3 -0.213 3.726 3.960 -0.035 0.000 0.217 77 G C 1.560 176.406 174.900 -0.090 0.000 1.150 77 G CA 0.360 45.443 45.100 -0.028 0.000 0.776 77 G HN 0.165 nan 8.290 nan 0.000 0.542 78 L N -0.871 120.206 121.223 -0.244 0.000 2.046 78 L HA -0.011 4.308 4.340 -0.035 0.000 0.208 78 L C 2.700 179.396 176.870 -0.289 0.000 1.077 78 L CA 0.991 55.630 54.840 -0.335 0.000 0.747 78 L CB -0.430 41.288 42.059 -0.570 0.000 0.896 78 L HN 0.161 nan 8.230 nan 0.000 0.432 79 F N -0.173 119.717 119.950 -0.099 0.000 2.206 79 F HA -0.107 4.398 4.527 -0.037 0.000 0.298 79 F C 2.629 178.407 175.800 -0.036 0.000 1.090 79 F CA 0.976 58.941 58.000 -0.057 0.000 1.323 79 F CB -0.640 38.318 39.000 -0.069 0.000 1.028 79 F HN -0.010 nan 8.300 nan 0.000 0.492 80 A N -0.131 122.766 122.820 0.130 0.000 1.903 80 A HA -0.318 3.981 4.320 -0.035 0.000 0.219 80 A C 2.115 179.796 177.584 0.163 0.000 1.191 80 A CA 2.209 54.312 52.037 0.110 0.000 0.638 80 A CB -0.919 18.158 19.000 0.127 0.000 0.823 80 A HN 0.469 nan 8.150 nan 0.000 0.451 81 Q N -0.781 119.087 119.800 0.114 0.000 2.046 81 Q HA -0.069 4.250 4.340 -0.035 0.000 0.200 81 Q C 2.129 178.230 176.000 0.169 0.000 0.975 81 Q CA 1.483 57.366 55.803 0.133 0.000 0.836 81 Q CB -0.291 28.471 28.738 0.040 0.000 0.896 81 Q HN 0.747 nan 8.270 nan 0.000 0.428 82 I N 0.535 121.156 120.570 0.084 0.000 2.118 82 I HA -0.344 3.805 4.170 -0.035 0.000 0.241 82 I C 2.187 178.527 176.117 0.371 0.000 1.070 82 I CA 1.359 62.776 61.300 0.196 0.000 1.327 82 I CB -0.307 37.673 38.000 -0.033 0.000 1.034 82 I HN 0.236 nan 8.210 nan 0.000 0.405 83 I N -0.145 120.535 120.570 0.184 0.000 2.179 83 I HA -0.320 3.829 4.170 -0.035 0.000 0.242 83 I C 2.452 178.621 176.117 0.087 0.000 1.088 83 I CA 1.697 63.051 61.300 0.091 0.000 1.357 83 I CB -0.612 37.347 38.000 -0.068 0.000 1.051 83 I HN 0.240 nan 8.210 nan 0.000 0.409 84 H N -0.786 118.406 119.070 0.203 0.000 2.421 84 H HA -0.238 4.311 4.556 -0.011 0.000 0.298 84 H C 1.926 177.376 175.328 0.203 0.000 1.087 84 H CA 1.770 57.917 56.048 0.166 0.000 1.330 84 H CB -0.159 29.677 29.762 0.123 0.000 1.388 84 H HN 0.499 nan 8.280 nan 0.000 0.526 85 W N 0.980 122.388 121.300 0.181 0.000 2.335 85 W HA -0.286 4.344 4.660 -0.051 0.000 0.311 85 W C 0.910 177.444 176.519 0.025 0.000 1.213 85 W CA 1.485 58.874 57.345 0.073 0.000 1.274 85 W CB -0.533 28.934 29.460 0.012 0.000 1.148 85 W HN 0.258 nan 8.180 nan 0.000 0.498 86 Y N 0.432 120.780 120.300 0.080 0.000 2.314 86 Y HA -0.151 4.422 4.550 0.038 0.000 0.293 86 Y C 2.593 178.461 175.900 -0.054 0.000 1.129 86 Y CA 1.622 59.709 58.100 -0.023 0.000 1.201 86 Y CB -0.693 37.822 38.460 0.091 0.000 0.999 86 Y HN -0.180 nan 8.280 nan 0.000 0.541 87 I N -0.399 120.251 120.570 0.134 0.000 2.163 87 I HA -0.370 3.779 4.170 -0.035 0.000 0.243 87 I C 2.583 178.697 176.117 -0.005 0.000 1.085 87 I CA 1.362 62.708 61.300 0.075 0.000 1.347 87 I CB -0.569 37.496 38.000 0.109 0.000 1.044 87 I HN 0.196 nan 8.210 nan 0.000 0.408 88 A N 0.081 122.859 122.820 -0.069 0.000 1.933 88 A HA -0.178 4.121 4.320 -0.035 0.000 0.218 88 A C 2.232 179.661 177.584 -0.258 0.000 1.175 88 A CA 1.403 53.345 52.037 -0.158 0.000 0.628 88 A CB -0.381 18.503 19.000 -0.192 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.444 89 E N -0.401 119.548 120.200 -0.420 0.000 2.106 89 E HA -0.211 4.118 4.350 -0.035 0.000 0.192 89 E C 2.120 178.659 176.600 -0.103 0.000 0.984 89 E CA 1.264 57.436 56.400 -0.379 0.000 0.806 89 E CB -0.384 28.972 29.700 -0.573 0.000 0.750 89 E HN 0.826 nan 8.360 nan 0.000 0.458 90 Q N 0.318 120.103 119.800 -0.025 0.000 2.050 90 Q HA -0.134 4.185 4.340 -0.035 0.000 0.202 90 Q C 2.348 178.451 176.000 0.173 0.000 0.980 90 Q CA 1.131 56.998 55.803 0.106 0.000 0.840 90 Q CB -0.091 28.718 28.738 0.118 0.000 0.898 90 Q HN 0.234 nan 8.270 nan 0.000 0.424 91 I N 0.687 121.308 120.570 0.084 0.000 2.226 91 I HA -0.319 3.830 4.170 -0.035 0.000 0.245 91 I C 2.530 178.735 176.117 0.146 0.000 1.100 91 I CA 1.449 62.801 61.300 0.086 0.000 1.374 91 I CB -0.278 37.716 38.000 -0.010 0.000 1.057 91 I HN 0.208 nan 8.210 nan 0.000 0.413 92 K N 0.527 120.973 120.400 0.076 0.000 2.009 92 K HA -0.299 4.000 4.320 -0.035 0.000 0.210 92 K C 2.386 179.064 176.600 0.130 0.000 1.049 92 K CA 1.936 58.264 56.287 0.070 0.000 0.929 92 K CB -0.496 32.001 32.500 -0.005 0.000 0.714 92 K HN 0.230 nan 8.250 nan 0.000 0.440 93 Y N -0.251 120.070 120.300 0.034 0.000 2.165 93 Y HA -0.242 4.291 4.550 -0.028 0.000 0.286 93 Y C 2.029 177.972 175.900 0.071 0.000 1.155 93 Y CA 2.069 60.190 58.100 0.034 0.000 1.164 93 Y CB -0.460 38.015 38.460 0.025 0.000 0.978 93 Y HN 0.345 nan 8.280 nan 0.000 0.513 94 W N 1.231 122.558 121.300 0.045 0.000 2.332 94 W HA -0.248 4.389 4.660 -0.039 0.000 0.321 94 W C 2.508 178.970 176.519 -0.095 0.000 1.219 94 W CA 2.622 59.948 57.345 -0.032 0.000 1.277 94 W CB -0.325 29.147 29.460 0.019 0.000 1.161 94 W HN -0.113 nan 8.180 nan 0.000 0.476 95 R N -0.192 120.540 120.500 0.388 0.000 2.083 95 R HA -0.264 4.055 4.340 -0.035 0.000 0.237 95 R C 2.284 178.555 176.300 -0.048 0.000 1.137 95 R CA 1.927 58.163 56.100 0.227 0.000 0.951 95 R CB -1.083 29.338 30.300 0.203 0.000 0.851 95 R HN 0.398 nan 8.270 nan 0.000 0.434 96 Q N 0.339 120.086 119.800 -0.088 0.000 2.173 96 Q HA -0.195 4.124 4.340 -0.035 0.000 0.208 96 Q C 1.545 177.376 176.000 -0.281 0.000 0.989 96 Q CA 2.453 58.154 55.803 -0.169 0.000 0.872 96 Q CB 0.081 28.716 28.738 -0.172 0.000 0.909 96 Q HN 0.491 nan 8.270 nan 0.000 0.420 97 T N -4.091 110.205 114.554 -0.429 0.000 2.969 97 T HA 0.228 4.557 4.350 -0.035 0.000 0.250 97 T C -0.039 174.365 174.700 -0.494 0.000 1.021 97 T CA -0.100 61.717 62.100 -0.472 0.000 1.003 97 T CB 0.224 68.705 68.868 -0.646 0.000 1.040 97 T HN 0.317 nan 8.240 nan 0.000 0.492 98 R N 1.585 121.679 120.500 -0.677 0.000 3.084 98 R HA -0.087 4.232 4.340 -0.035 0.000 0.258 98 R C 0.698 176.392 176.300 -1.010 0.000 0.914 98 R CA 0.074 55.577 56.100 -0.994 0.000 0.646 98 R CB -2.140 27.823 30.300 -0.562 0.000 1.330 98 R HN 0.671 nan 8.270 nan 0.000 0.465 99 G N 0.000 107.991 108.800 -1.349 0.000 5.446 99 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 99 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 99 G CA 0.000 44.675 45.100 -0.708 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925