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 2jjz_1_A DATA FIRST_RESID 16 DATA SEQUENCE GILKARQERR LAEINREFLC DQKYSDEENL PEKLTAFKEK YMEFDLNNEG DATA SEQUENCE EIDLMSLKRM MEKLGVPKTH LEMKKMISEV TGGVSDTISY RDFVNMMLGK DATA SEQUENCE RSAVLKLVMM 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.897 174.900 -0.004 0.000 0.946 16 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 17 I N 1.423 121.991 120.570 -0.003 0.000 2.264 17 I HA -0.092 4.078 4.170 0.000 0.000 0.248 17 I C 2.632 178.748 176.117 -0.002 0.000 1.111 17 I CA 1.177 62.475 61.300 -0.003 0.000 1.382 17 I CB -0.404 37.595 38.000 -0.002 0.000 1.060 17 I HN 0.241 nan 8.210 nan 0.000 0.418 18 L N 1.321 122.543 121.223 -0.002 0.000 2.042 18 L HA -0.195 4.145 4.340 0.000 0.000 0.210 18 L C 2.435 179.304 176.870 -0.003 0.000 1.076 18 L CA 1.965 56.804 54.840 -0.001 0.000 0.749 18 L CB -0.659 41.399 42.059 -0.001 0.000 0.893 18 L HN 0.064 nan 8.230 nan 0.000 0.432 19 K N -0.498 119.899 120.400 -0.005 0.000 2.155 19 K HA 0.069 4.389 4.320 0.000 0.000 0.203 19 K C 2.039 178.634 176.600 -0.007 0.000 1.052 19 K CA 1.111 57.394 56.287 -0.006 0.000 0.948 19 K CB -0.340 32.155 32.500 -0.008 0.000 0.728 19 K HN 0.478 nan 8.250 nan 0.000 0.448 20 A N 1.261 124.077 122.820 -0.006 0.000 1.929 20 A HA -0.123 4.197 4.320 0.000 0.000 0.216 20 A C 2.141 179.720 177.584 -0.008 0.000 1.176 20 A CA 1.128 53.160 52.037 -0.007 0.000 0.628 20 A CB -0.209 18.788 19.000 -0.005 0.000 0.816 20 A HN 0.200 nan 8.150 nan 0.000 0.444 21 R N -0.920 119.576 120.500 -0.006 0.000 2.127 21 R HA 0.017 4.357 4.340 0.000 0.000 0.217 21 R C 2.354 178.650 176.300 -0.008 0.000 1.074 21 R CA 1.066 57.162 56.100 -0.006 0.000 0.991 21 R CB -0.265 30.034 30.300 -0.002 0.000 0.895 21 R HN 0.629 nan 8.270 nan 0.000 0.450 22 Q N 0.437 120.233 119.800 -0.007 0.000 2.112 22 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 22 Q C 1.897 177.879 176.000 -0.031 0.000 0.987 22 Q CA 2.139 57.937 55.803 -0.008 0.000 0.858 22 Q CB 0.046 28.785 28.738 0.002 0.000 0.905 22 Q HN 0.300 nan 8.270 nan 0.000 0.420 23 E N -0.061 120.120 120.200 -0.031 0.000 2.170 23 E HA -0.112 4.238 4.350 0.000 0.000 0.191 23 E C 1.663 178.232 176.600 -0.051 0.000 0.981 23 E CA 0.816 57.185 56.400 -0.051 0.000 0.830 23 E CB -0.092 29.586 29.700 -0.037 0.000 0.775 23 E HN 0.064 nan 8.360 nan 0.000 0.470 24 R N 0.757 121.240 120.500 -0.029 0.000 2.120 24 R HA 0.024 4.364 4.340 0.000 0.000 0.234 24 R C 2.314 178.602 176.300 -0.021 0.000 1.123 24 R CA 1.454 57.542 56.100 -0.019 0.000 0.975 24 R CB -0.498 29.796 30.300 -0.010 0.000 0.866 24 R HN 0.296 nan 8.270 nan 0.000 0.446 25 R N 0.285 120.769 120.500 -0.026 0.000 2.096 25 R HA -0.009 4.331 4.340 0.000 0.000 0.235 25 R C 2.390 178.662 176.300 -0.046 0.000 1.127 25 R CA 1.004 57.090 56.100 -0.023 0.000 0.968 25 R CB -0.276 30.017 30.300 -0.012 0.000 0.861 25 R HN 0.168 nan 8.270 nan 0.000 0.440 26 L N -0.263 120.884 121.223 -0.126 0.000 2.072 26 L HA -0.033 4.307 4.340 0.000 0.000 0.205 26 L C 2.655 179.468 176.870 -0.096 0.000 1.079 26 L CA 0.952 55.623 54.840 -0.282 0.000 0.752 26 L CB -0.667 41.045 42.059 -0.579 0.000 0.906 26 L HN 0.221 nan 8.230 nan 0.000 0.436 27 A N 0.059 122.849 122.820 -0.051 0.000 1.917 27 A HA -0.219 4.101 4.320 0.000 0.000 0.219 27 A C 2.203 179.816 177.584 0.049 0.000 1.182 27 A CA 1.609 53.655 52.037 0.014 0.000 0.633 27 A CB -0.376 18.625 19.000 0.001 0.000 0.819 27 A HN 0.362 nan 8.150 nan 0.000 0.448 28 E N -0.101 120.119 120.200 0.033 0.000 2.110 28 E HA -0.162 4.189 4.350 0.000 0.000 0.193 28 E C 1.978 178.616 176.600 0.064 0.000 0.988 28 E CA 1.201 57.624 56.400 0.038 0.000 0.804 28 E CB -0.405 29.307 29.700 0.020 0.000 0.745 28 E HN 0.770 nan 8.360 nan 0.000 0.458 29 I N 1.406 122.042 120.570 0.110 0.000 2.233 29 I HA -0.243 3.927 4.170 0.000 0.000 0.243 29 I C 1.971 178.272 176.117 0.306 0.000 1.093 29 I CA 0.706 62.110 61.300 0.174 0.000 1.380 29 I CB -0.334 37.857 38.000 0.319 0.000 1.067 29 I HN 0.005 nan 8.210 nan 0.000 0.413 30 N N 1.042 119.974 118.700 0.386 0.000 2.061 30 N HA -0.248 4.492 4.740 0.000 0.000 0.193 30 N C 1.883 177.536 175.510 0.238 0.000 1.030 30 N CA 1.368 54.641 53.050 0.370 0.000 0.856 30 N CB -0.507 38.118 38.487 0.229 0.000 1.023 30 N HN 0.281 nan 8.380 nan 0.000 0.424 31 R N 1.061 121.645 120.500 0.140 0.000 2.127 31 R HA -0.116 4.224 4.340 0.000 0.000 0.238 31 R C 1.923 178.267 176.300 0.074 0.000 1.134 31 R CA 1.460 57.613 56.100 0.088 0.000 0.975 31 R CB -0.073 30.259 30.300 0.054 0.000 0.865 31 R HN 0.358 nan 8.270 nan 0.000 0.447 32 E N -0.634 119.593 120.200 0.046 0.000 2.072 32 E HA -0.165 4.185 4.350 0.000 0.000 0.190 32 E C 1.518 178.103 176.600 -0.026 0.000 0.982 32 E CA 1.124 57.502 56.400 -0.036 0.000 0.803 32 E CB -0.088 29.534 29.700 -0.130 0.000 0.755 32 E HN 0.312 nan 8.360 nan 0.000 0.453 33 F N 0.889 120.871 119.950 0.054 0.000 2.134 33 F HA -0.132 4.395 4.527 0.000 0.000 0.299 33 F C 2.072 177.910 175.800 0.064 0.000 1.097 33 F CA 0.945 58.977 58.000 0.054 0.000 1.264 33 F CB -0.304 38.673 39.000 -0.040 0.000 1.001 33 F HN 0.058 nan 8.300 nan 0.000 0.479 34 L N -1.560 119.799 121.223 0.227 0.000 2.261 34 L HA -0.272 4.068 4.340 0.000 0.000 0.216 34 L C 1.608 178.550 176.870 0.120 0.000 1.114 34 L CA 0.701 55.626 54.840 0.141 0.000 0.777 34 L CB -0.675 41.440 42.059 0.094 0.000 0.910 34 L HN 0.271 nan 8.230 nan 0.000 0.440 35 C N -1.574 117.793 119.300 0.111 0.000 3.183 35 C HA 0.171 4.631 4.460 0.000 0.000 0.285 35 C C 0.801 175.839 174.990 0.081 0.000 1.313 35 C CA -0.829 58.235 59.018 0.077 0.000 1.711 35 C CB -0.476 27.291 27.740 0.046 0.000 2.135 35 C HN 0.273 nan 8.230 nan 0.000 0.651 36 D N 0.967 121.446 120.400 0.131 0.000 2.325 36 D HA 0.035 4.676 4.640 0.000 0.000 0.251 36 D C 1.268 177.642 176.300 0.123 0.000 1.196 36 D CA 0.362 54.441 54.000 0.131 0.000 0.866 36 D CB 0.691 41.630 40.800 0.232 0.000 1.101 36 D HN 0.234 nan 8.370 nan 0.000 0.476 37 Q N 3.631 123.462 119.800 0.052 0.000 2.181 37 Q HA -0.221 4.119 4.340 0.000 0.000 0.205 37 Q C 1.513 177.502 176.000 -0.017 0.000 0.980 37 Q CA 1.189 57.006 55.803 0.023 0.000 0.862 37 Q CB 0.110 28.850 28.738 0.002 0.000 0.905 37 Q HN 0.586 nan 8.270 nan 0.000 0.429 38 K N -0.444 119.912 120.400 -0.073 0.000 2.089 38 K HA -0.199 4.121 4.320 0.000 0.000 0.210 38 K C 0.790 177.176 176.600 -0.357 0.000 1.048 38 K CA 1.621 57.751 56.287 -0.262 0.000 0.926 38 K CB -0.155 32.103 32.500 -0.403 0.000 0.714 38 K HN 0.175 nan 8.250 nan 0.000 0.448 39 Y N 0.451 120.798 120.300 0.079 0.000 2.571 39 Y HA 0.230 4.780 4.550 0.000 0.000 0.275 39 Y C 1.722 177.653 175.900 0.052 0.000 1.179 39 Y CA -0.227 57.917 58.100 0.072 0.000 1.242 39 Y CB 0.542 39.069 38.460 0.111 0.000 1.126 39 Y HN 0.047 nan 8.280 nan 0.000 0.524 40 S N -0.083 115.686 115.700 0.116 0.000 2.447 40 S HA -0.162 4.308 4.470 0.000 0.000 0.233 40 S C 1.445 176.084 174.600 0.066 0.000 1.006 40 S CA 1.303 59.552 58.200 0.082 0.000 0.957 40 S CB -0.052 63.174 63.200 0.044 0.000 0.773 40 S HN 0.498 nan 8.310 nan 0.000 0.507 41 D N 1.250 121.686 120.400 0.060 0.000 2.084 41 D HA -0.012 4.628 4.640 0.000 0.000 0.196 41 D C 0.883 177.222 176.300 0.065 0.000 0.985 41 D CA 0.731 54.760 54.000 0.049 0.000 0.826 41 D CB -0.374 40.448 40.800 0.036 0.000 0.978 41 D HN 0.274 nan 8.370 nan 0.000 0.456 42 E N 1.559 121.821 120.200 0.104 0.000 2.652 42 E HA -0.062 4.288 4.350 0.000 0.000 0.255 42 E C -0.160 176.472 176.600 0.053 0.000 0.952 42 E CA 0.483 56.940 56.400 0.095 0.000 0.947 42 E CB 0.317 30.101 29.700 0.140 0.000 0.912 42 E HN 0.035 nan 8.360 nan 0.000 0.489 43 E N 3.154 123.374 120.200 0.034 0.000 2.313 43 E HA 0.125 4.475 4.350 0.000 0.000 0.272 43 E C -0.094 176.505 176.600 -0.002 0.000 1.038 43 E CA -0.307 56.102 56.400 0.016 0.000 0.863 43 E CB 0.763 30.471 29.700 0.013 0.000 1.060 43 E HN 0.627 nan 8.360 nan 0.000 0.402 44 N N 0.577 119.269 118.700 -0.013 0.000 2.741 44 N HA -0.250 4.490 4.740 0.000 0.000 0.250 44 N C 0.722 176.191 175.510 -0.068 0.000 1.115 44 N CA 0.055 53.082 53.050 -0.037 0.000 0.724 44 N CB -0.810 37.652 38.487 -0.041 0.000 1.090 44 N HN 0.325 nan 8.380 nan 0.000 0.558 45 L N 1.074 122.268 121.223 -0.048 0.000 1.989 45 L HA -0.016 4.324 4.340 0.000 0.000 0.211 45 L C -0.702 176.105 176.870 -0.105 0.000 1.071 45 L CA 2.166 56.962 54.840 -0.073 0.000 0.749 45 L CB -0.866 41.185 42.059 -0.013 0.000 0.890 45 L HN 0.052 nan 8.230 nan 0.000 0.431 46 P HA -0.164 nan 4.420 nan 0.000 0.216 46 P C 1.231 178.468 177.300 -0.104 0.000 1.153 46 P CA 1.441 64.505 63.100 -0.060 0.000 0.858 46 P CB 0.065 31.747 31.700 -0.030 0.000 0.789 47 E N -0.397 119.734 120.200 -0.114 0.000 2.072 47 E HA -0.150 4.200 4.350 0.000 0.000 0.191 47 E C 1.868 178.317 176.600 -0.253 0.000 0.985 47 E CA 1.276 57.594 56.400 -0.136 0.000 0.801 47 E CB -0.525 29.115 29.700 -0.100 0.000 0.750 47 E HN 0.235 nan 8.360 nan 0.000 0.452 48 K N 0.157 120.340 120.400 -0.362 0.000 2.025 48 K HA -0.027 4.293 4.320 0.000 0.000 0.207 48 K C 2.088 177.943 176.600 -1.242 0.000 1.049 48 K CA 0.900 56.726 56.287 -0.768 0.000 0.933 48 K CB -0.175 31.941 32.500 -0.641 0.000 0.714 48 K HN 0.052 nan 8.250 nan 0.000 0.438 49 L N 0.749 121.553 121.223 -0.699 0.000 2.079 49 L HA -0.223 4.117 4.340 0.000 0.000 0.210 49 L C 2.310 179.096 176.870 -0.139 0.000 1.081 49 L CA 1.337 55.959 54.840 -0.363 0.000 0.752 49 L CB -0.867 41.109 42.059 -0.139 0.000 0.896 49 L HN 0.287 nan 8.230 nan 0.000 0.433 50 T N -0.095 114.371 114.554 -0.146 0.000 2.708 50 T HA -0.175 4.176 4.350 0.000 0.000 0.266 50 T C 2.031 176.717 174.700 -0.024 0.000 1.037 50 T CA 1.365 63.434 62.100 -0.052 0.000 1.146 50 T CB -0.256 68.581 68.868 -0.053 0.000 0.865 50 T HN 0.460 nan 8.240 nan 0.000 0.435 51 A N 1.288 124.040 122.820 -0.114 0.000 1.902 51 A HA -0.006 4.314 4.320 0.000 0.000 0.217 51 A C 1.932 179.655 177.584 0.231 0.000 1.181 51 A CA 1.308 53.342 52.037 -0.006 0.000 0.623 51 A CB -0.874 18.078 19.000 -0.080 0.000 0.818 51 A HN 0.438 nan 8.150 nan 0.000 0.443 52 F N 0.286 120.350 119.950 0.192 0.000 2.186 52 F HA -0.046 4.482 4.527 0.000 0.000 0.299 52 F C 2.141 178.224 175.800 0.472 0.000 1.090 52 F CA 1.056 59.280 58.000 0.373 0.000 1.307 52 F CB -0.878 38.285 39.000 0.271 0.000 1.019 52 F HN 0.296 nan 8.300 nan 0.000 0.489 53 K N 0.859 121.554 120.400 0.491 0.000 2.026 53 K HA -0.175 4.145 4.320 0.000 0.000 0.208 53 K C 1.885 178.583 176.600 0.164 0.000 1.048 53 K CA 1.707 58.122 56.287 0.213 0.000 0.929 53 K CB -0.151 32.375 32.500 0.044 0.000 0.713 53 K HN 0.231 nan 8.250 nan 0.000 0.439 54 E N 0.590 120.885 120.200 0.158 0.000 2.085 54 E HA -0.228 4.122 4.350 0.000 0.000 0.194 54 E C 2.105 178.800 176.600 0.158 0.000 0.994 54 E CA 1.386 57.858 56.400 0.121 0.000 0.801 54 E CB -0.020 29.733 29.700 0.088 0.000 0.743 54 E HN 0.303 nan 8.360 nan 0.000 0.453 55 K N 0.173 120.729 120.400 0.260 0.000 2.025 55 K HA -0.171 4.149 4.320 0.000 0.000 0.207 55 K C 2.078 178.834 176.600 0.261 0.000 1.049 55 K CA 1.164 57.628 56.287 0.295 0.000 0.933 55 K CB -0.299 32.501 32.500 0.500 0.000 0.714 55 K HN 0.079 nan 8.250 nan 0.000 0.438 56 Y N 0.839 121.147 120.300 0.012 0.000 2.207 56 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 56 Y C 1.870 177.780 175.900 0.017 0.000 1.156 56 Y CA 1.437 59.410 58.100 -0.212 0.000 1.182 56 Y CB 0.077 38.349 38.460 -0.313 0.000 0.979 56 Y HN 0.046 nan 8.280 nan 0.000 0.521 57 M N -0.265 119.409 119.600 0.123 0.000 2.460 57 M HA -0.179 4.301 4.480 0.000 0.000 0.263 57 M C 1.539 177.842 176.300 0.006 0.000 1.071 57 M CA 1.415 56.740 55.300 0.043 0.000 1.096 57 M CB -0.721 31.901 32.600 0.037 0.000 1.408 57 M HN 0.395 nan 8.290 nan 0.000 0.463 58 E N -0.532 119.670 120.200 0.004 0.000 2.347 58 E HA -0.028 4.322 4.350 0.000 0.000 0.196 58 E C -0.090 176.387 176.600 -0.206 0.000 1.008 58 E CA 0.168 56.506 56.400 -0.102 0.000 0.852 58 E CB 0.103 29.720 29.700 -0.139 0.000 0.783 58 E HN 0.266 nan 8.360 nan 0.000 0.505 59 F N 1.613 121.446 119.950 -0.195 0.000 2.410 59 F HA 0.056 4.583 4.527 0.000 0.000 0.334 59 F C 0.730 176.426 175.800 -0.174 0.000 1.134 59 F CA -0.495 57.378 58.000 -0.213 0.000 1.227 59 F CB 0.627 39.409 39.000 -0.363 0.000 1.194 59 F HN -0.210 nan 8.300 nan 0.000 0.571 60 D N 4.157 124.586 120.400 0.049 0.000 2.422 60 D HA 0.211 4.852 4.640 0.000 0.000 0.227 60 D C 0.104 176.410 176.300 0.010 0.000 1.190 60 D CA 0.096 54.103 54.000 0.011 0.000 0.905 60 D CB 0.382 41.183 40.800 0.002 0.000 1.034 60 D HN 0.242 nan 8.370 nan 0.000 0.507 61 L N 2.247 123.454 121.223 -0.027 0.000 2.472 61 L HA 0.093 4.433 4.340 0.000 0.000 0.260 61 L C 1.377 178.231 176.870 -0.026 0.000 1.209 61 L CA -0.771 54.030 54.840 -0.065 0.000 0.817 61 L CB 0.313 42.319 42.059 -0.088 0.000 1.106 61 L HN 0.324 nan 8.230 nan 0.000 0.479 62 N N 0.369 119.056 118.700 -0.021 0.000 2.374 62 N HA 0.008 4.748 4.740 0.000 0.000 0.284 62 N C 0.383 175.896 175.510 0.005 0.000 1.280 62 N CA -0.432 52.617 53.050 -0.002 0.000 0.963 62 N CB -0.016 38.472 38.487 0.002 0.000 1.141 62 N HN 0.389 nan 8.380 nan 0.000 0.565 63 N N -0.610 118.095 118.700 0.009 0.000 2.430 63 N HA -0.133 4.607 4.740 0.000 0.000 0.186 63 N C 0.258 175.778 175.510 0.016 0.000 1.032 63 N CA 0.927 53.983 53.050 0.011 0.000 0.893 63 N CB -0.149 38.344 38.487 0.011 0.000 0.957 63 N HN 0.626 nan 8.380 nan 0.000 0.442 64 E N -0.752 119.461 120.200 0.021 0.000 2.474 64 E HA 0.223 4.573 4.350 0.000 0.000 0.195 64 E C 0.831 177.458 176.600 0.045 0.000 1.039 64 E CA 0.055 56.474 56.400 0.031 0.000 0.881 64 E CB -0.037 29.683 29.700 0.034 0.000 0.970 64 E HN 0.320 nan 8.360 nan 0.000 0.486 65 G N 0.929 109.753 108.800 0.041 0.000 2.143 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.248 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.248 65 G C -0.074 174.895 174.900 0.115 0.000 0.991 65 G CA 0.358 45.498 45.100 0.066 0.000 0.689 65 G HN 0.295 nan 8.290 nan 0.000 0.522 66 E N -0.945 119.294 120.200 0.066 0.000 2.263 66 E HA 0.587 4.937 4.350 0.000 0.000 0.264 66 E C 0.002 176.565 176.600 -0.062 0.000 0.923 66 E CA -1.198 55.252 56.400 0.083 0.000 0.802 66 E CB 1.695 31.447 29.700 0.087 0.000 1.228 66 E HN 0.214 nan 8.360 nan 0.000 0.417 67 I N 3.225 123.713 120.570 -0.137 0.000 2.347 67 I HA 0.010 4.180 4.170 0.000 0.000 0.294 67 I C 0.247 176.305 176.117 -0.099 0.000 1.090 67 I CA -0.116 61.034 61.300 -0.251 0.000 1.314 67 I CB -0.107 37.588 38.000 -0.508 0.000 1.423 67 I HN 0.479 nan 8.210 nan 0.000 0.503 68 D N 5.769 126.137 120.400 -0.053 0.000 2.567 68 D HA 0.141 4.781 4.640 0.000 0.000 0.275 68 D C 0.922 177.221 176.300 -0.000 0.000 1.195 68 D CA -0.623 53.368 54.000 -0.015 0.000 1.087 68 D CB 0.558 41.359 40.800 0.002 0.000 1.165 68 D HN 0.092 nan 8.370 nan 0.000 0.609 69 L N -0.527 120.704 121.223 0.014 0.000 2.083 69 L HA -0.026 4.314 4.340 0.000 0.000 0.209 69 L C 2.521 179.416 176.870 0.041 0.000 1.083 69 L CA 1.632 56.486 54.840 0.024 0.000 0.752 69 L CB -1.148 40.936 42.059 0.041 0.000 0.899 69 L HN 0.651 nan 8.230 nan 0.000 0.433 70 M N -1.574 118.049 119.600 0.039 0.000 2.117 70 M HA -0.209 4.271 4.480 0.000 0.000 0.262 70 M C 2.236 178.567 176.300 0.052 0.000 1.065 70 M CA 1.925 57.249 55.300 0.041 0.000 1.114 70 M CB -0.030 32.589 32.600 0.031 0.000 1.361 70 M HN 0.153 nan 8.290 nan 0.000 0.408 71 S N 1.043 116.777 115.700 0.057 0.000 2.368 71 S HA -0.099 4.371 4.470 0.000 0.000 0.225 71 S C 1.835 176.558 174.600 0.205 0.000 1.030 71 S CA 1.331 59.602 58.200 0.119 0.000 0.999 71 S CB -0.528 62.718 63.200 0.077 0.000 0.844 71 S HN 0.515 nan 8.310 nan 0.000 0.459 72 L N 1.443 122.755 121.223 0.148 0.000 1.994 72 L HA -0.163 4.177 4.340 0.000 0.000 0.208 72 L C 2.662 179.601 176.870 0.116 0.000 1.071 72 L CA 1.499 56.443 54.840 0.174 0.000 0.745 72 L CB -0.431 41.685 42.059 0.095 0.000 0.892 72 L HN 0.314 nan 8.230 nan 0.000 0.431 73 K N 0.087 120.531 120.400 0.073 0.000 2.015 73 K HA -0.267 4.053 4.320 0.000 0.000 0.216 73 K C 2.205 178.828 176.600 0.038 0.000 1.052 73 K CA 1.858 58.175 56.287 0.051 0.000 0.937 73 K CB -0.126 32.402 32.500 0.047 0.000 0.719 73 K HN 0.233 nan 8.250 nan 0.000 0.446 74 R N -0.143 120.378 120.500 0.035 0.000 2.103 74 R HA -0.187 4.153 4.340 0.000 0.000 0.242 74 R C 2.416 178.701 176.300 -0.027 0.000 1.142 74 R CA 1.785 57.888 56.100 0.005 0.000 0.960 74 R CB -0.429 29.872 30.300 0.001 0.000 0.858 74 R HN 0.317 nan 8.270 nan 0.000 0.439 75 M N 0.447 120.029 119.600 -0.029 0.000 2.086 75 M HA -0.099 4.382 4.480 0.000 0.000 0.261 75 M C 2.021 178.286 176.300 -0.059 0.000 1.067 75 M CA 1.684 56.910 55.300 -0.123 0.000 1.116 75 M CB -0.172 32.304 32.600 -0.207 0.000 1.348 75 M HN -0.008 nan 8.290 nan 0.000 0.407 76 M N -0.313 119.292 119.600 0.008 0.000 2.149 76 M HA -0.190 4.290 4.480 0.000 0.000 0.261 76 M C 1.986 178.285 176.300 -0.002 0.000 1.064 76 M CA 1.710 57.019 55.300 0.014 0.000 1.102 76 M CB -1.582 31.038 32.600 0.034 0.000 1.369 76 M HN 0.397 nan 8.290 nan 0.000 0.408 77 E N -0.097 120.100 120.200 -0.005 0.000 2.107 77 E HA -0.171 4.179 4.350 0.000 0.000 0.191 77 E C 2.107 178.693 176.600 -0.022 0.000 0.982 77 E CA 0.887 57.282 56.400 -0.009 0.000 0.809 77 E CB -0.045 29.652 29.700 -0.005 0.000 0.756 77 E HN 0.442 nan 8.360 nan 0.000 0.459 78 K N 0.901 121.277 120.400 -0.040 0.000 2.097 78 K HA -0.097 4.223 4.320 0.000 0.000 0.205 78 K C 1.832 178.405 176.600 -0.045 0.000 1.050 78 K CA 0.823 57.080 56.287 -0.051 0.000 0.938 78 K CB 0.074 32.525 32.500 -0.083 0.000 0.718 78 K HN 0.109 nan 8.250 nan 0.000 0.442 79 L N -0.212 120.985 121.223 -0.044 0.000 2.554 79 L HA 0.101 4.441 4.340 0.000 0.000 0.226 79 L C 1.093 177.953 176.870 -0.015 0.000 1.137 79 L CA 0.542 55.363 54.840 -0.031 0.000 0.863 79 L CB -0.025 42.017 42.059 -0.029 0.000 0.985 79 L HN 0.561 nan 8.230 nan 0.000 0.451 80 G N 0.571 109.363 108.800 -0.012 0.000 2.153 80 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 80 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 80 G C 0.089 174.990 174.900 0.000 0.000 0.994 80 G CA 0.167 45.264 45.100 -0.006 0.000 0.698 80 G HN 0.150 nan 8.290 nan 0.000 0.521 81 V N 0.946 120.862 119.914 0.003 0.000 2.347 81 V HA 0.494 4.614 4.120 0.000 0.000 0.280 81 V C -1.813 174.288 176.094 0.012 0.000 1.021 81 V CA -1.925 60.381 62.300 0.009 0.000 0.847 81 V CB 1.629 33.460 31.823 0.014 0.000 0.990 81 V HN 0.149 nan 8.190 nan 0.000 0.444 82 P HA 0.383 nan 4.420 nan 0.000 0.282 82 P C -0.666 176.645 177.300 0.017 0.000 1.274 82 P CA -0.326 62.783 63.100 0.014 0.000 0.770 82 P CB 0.591 32.298 31.700 0.012 0.000 0.867 83 K N 1.682 122.095 120.400 0.021 0.000 2.324 83 K HA 0.439 4.759 4.320 0.000 0.000 0.253 83 K C 0.318 176.934 176.600 0.027 0.000 0.932 83 K CA -0.506 55.793 56.287 0.021 0.000 0.799 83 K CB 1.808 34.319 32.500 0.020 0.000 1.154 83 K HN 0.419 nan 8.250 nan 0.000 0.425 84 T N -1.870 112.700 114.554 0.028 0.000 2.868 84 T HA 0.044 4.394 4.350 0.000 0.000 0.292 84 T C 1.452 176.183 174.700 0.051 0.000 1.028 84 T CA -0.005 62.124 62.100 0.048 0.000 1.059 84 T CB 0.736 69.633 68.868 0.049 0.000 0.991 84 T HN 0.705 nan 8.240 nan 0.000 0.531 85 H N 1.219 120.296 119.070 0.013 0.000 2.260 85 H HA -0.189 4.367 4.556 0.000 0.000 0.288 85 H C 1.790 177.126 175.328 0.014 0.000 1.094 85 H CA 2.719 58.775 56.048 0.013 0.000 1.197 85 H CB -0.518 29.251 29.762 0.011 0.000 1.346 85 H HN 0.485 nan 8.280 nan 0.000 0.486 86 L N 0.810 121.994 121.223 -0.065 0.000 2.046 86 L HA -0.103 4.237 4.340 0.000 0.000 0.208 86 L C 2.193 179.005 176.870 -0.098 0.000 1.077 86 L CA 2.061 56.840 54.840 -0.101 0.000 0.747 86 L CB -0.754 41.321 42.059 0.026 0.000 0.896 86 L HN 0.468 nan 8.230 nan 0.000 0.432 87 E N -1.073 119.097 120.200 -0.049 0.000 2.118 87 E HA -0.257 4.093 4.350 0.000 0.000 0.195 87 E C 2.167 178.736 176.600 -0.051 0.000 0.992 87 E CA 1.791 58.171 56.400 -0.034 0.000 0.804 87 E CB -0.192 29.503 29.700 -0.009 0.000 0.741 87 E HN 0.544 nan 8.360 nan 0.000 0.458 88 M N 0.316 119.870 119.600 -0.075 0.000 2.099 88 M HA -0.153 4.327 4.480 0.000 0.000 0.262 88 M C 2.355 178.593 176.300 -0.103 0.000 1.067 88 M CA 1.212 56.470 55.300 -0.070 0.000 1.124 88 M CB -0.169 32.397 32.600 -0.057 0.000 1.353 88 M HN -0.066 nan 8.290 nan 0.000 0.410 89 K N 0.788 121.070 120.400 -0.197 0.000 2.059 89 K HA -0.221 4.099 4.320 0.000 0.000 0.212 89 K C 1.889 178.439 176.600 -0.084 0.000 1.050 89 K CA 1.740 57.925 56.287 -0.170 0.000 0.927 89 K CB -0.069 32.283 32.500 -0.248 0.000 0.714 89 K HN 0.315 nan 8.250 nan 0.000 0.447 90 K N -0.097 120.261 120.400 -0.070 0.000 2.155 90 K HA -0.051 4.269 4.320 0.000 0.000 0.203 90 K C 2.175 178.759 176.600 -0.027 0.000 1.052 90 K CA 1.183 57.447 56.287 -0.038 0.000 0.948 90 K CB -0.042 32.441 32.500 -0.028 0.000 0.728 90 K HN 0.167 nan 8.250 nan 0.000 0.448 91 M N 0.418 120.003 119.600 -0.025 0.000 2.159 91 M HA -0.165 4.315 4.480 0.000 0.000 0.263 91 M C 2.043 178.338 176.300 -0.009 0.000 1.063 91 M CA 1.592 56.886 55.300 -0.010 0.000 1.110 91 M CB -0.253 32.349 32.600 0.004 0.000 1.374 91 M HN 0.120 nan 8.290 nan 0.000 0.411 92 I N -0.549 120.012 120.570 -0.015 0.000 2.233 92 I HA -0.231 3.939 4.170 0.000 0.000 0.243 92 I C 2.687 178.798 176.117 -0.009 0.000 1.093 92 I CA 1.443 62.736 61.300 -0.011 0.000 1.380 92 I CB -0.451 37.539 38.000 -0.016 0.000 1.067 92 I HN 0.334 nan 8.210 nan 0.000 0.413 93 S N 0.318 116.009 115.700 -0.015 0.000 2.402 93 S HA -0.253 4.217 4.470 0.000 0.000 0.229 93 S C 1.913 176.507 174.600 -0.010 0.000 1.021 93 S CA 1.364 59.558 58.200 -0.010 0.000 0.974 93 S CB -0.528 62.665 63.200 -0.011 0.000 0.800 93 S HN 0.546 nan 8.310 nan 0.000 0.484 94 E N 0.764 120.956 120.200 -0.013 0.000 2.118 94 E HA -0.137 4.213 4.350 0.000 0.000 0.195 94 E C 1.651 178.240 176.600 -0.019 0.000 0.992 94 E CA 1.587 57.978 56.400 -0.015 0.000 0.804 94 E CB -0.126 29.564 29.700 -0.017 0.000 0.741 94 E HN 0.497 nan 8.360 nan 0.000 0.458 95 V N 0.507 120.411 119.914 -0.017 0.000 3.052 95 V HA -0.093 4.027 4.120 0.000 0.000 0.254 95 V C 2.241 178.328 176.094 -0.011 0.000 1.100 95 V CA 1.755 64.042 62.300 -0.023 0.000 1.112 95 V CB 0.227 32.040 31.823 -0.017 0.000 0.738 95 V HN 0.515 nan 8.190 nan 0.000 0.469 96 T N -2.881 111.671 114.554 -0.002 0.000 3.105 96 T HA 0.284 4.634 4.350 0.000 0.000 0.253 96 T C 1.563 176.264 174.700 0.002 0.000 1.047 96 T CA 0.617 62.720 62.100 0.005 0.000 0.944 96 T CB 0.482 69.356 68.868 0.011 0.000 1.016 96 T HN 0.730 nan 8.240 nan 0.000 0.544 97 G N 1.176 109.974 108.800 -0.004 0.000 2.212 97 G HA2 0.004 3.964 3.960 0.000 0.000 0.267 97 G HA3 0.004 3.964 3.960 0.000 0.000 0.267 97 G C 1.136 176.035 174.900 -0.002 0.000 1.002 97 G CA 0.494 45.591 45.100 -0.004 0.000 0.729 97 G HN 1.865 nan 8.290 nan 0.000 0.517 98 G N -2.728 106.072 108.800 -0.001 0.000 2.141 98 G HA2 -0.049 3.911 3.960 0.000 0.000 0.242 98 G HA3 -0.049 3.911 3.960 0.000 0.000 0.242 98 G C 1.375 176.277 174.900 0.004 0.000 0.982 98 G CA 1.514 46.614 45.100 0.001 0.000 0.662 98 G HN 2.167 nan 8.290 nan 0.000 0.527 99 V N -2.907 117.010 119.914 0.006 0.000 3.590 99 V HA 0.669 4.789 4.120 0.000 0.000 0.265 99 V C 0.865 176.966 176.094 0.011 0.000 1.239 99 V CA 1.282 63.587 62.300 0.008 0.000 1.117 99 V CB 0.831 32.659 31.823 0.008 0.000 0.818 99 V HN 1.177 nan 8.190 nan 0.000 0.451 100 S N 1.000 116.707 115.700 0.012 0.000 2.564 100 S HA 0.467 4.937 4.470 0.000 0.000 0.274 100 S C -0.117 174.491 174.600 0.013 0.000 1.124 100 S CA 0.130 58.339 58.200 0.015 0.000 0.869 100 S CB 1.987 65.200 63.200 0.021 0.000 1.105 100 S HN 0.586 nan 8.310 nan 0.000 0.472 101 D N 1.430 121.838 120.400 0.014 0.000 2.328 101 D HA 0.134 4.774 4.640 0.000 0.000 0.221 101 D C 0.568 176.873 176.300 0.009 0.000 1.072 101 D CA 0.120 54.126 54.000 0.010 0.000 0.850 101 D CB -0.216 40.592 40.800 0.014 0.000 0.922 101 D HN 0.507 nan 8.370 nan 0.000 0.516 102 T N -2.399 112.164 114.554 0.015 0.000 2.903 102 T HA 0.626 4.976 4.350 0.000 0.000 0.299 102 T C -0.227 174.492 174.700 0.031 0.000 1.093 102 T CA -1.007 61.103 62.100 0.016 0.000 1.002 102 T CB 1.557 70.439 68.868 0.023 0.000 1.127 102 T HN 0.031 nan 8.240 nan 0.000 0.488 103 I N 3.318 123.908 120.570 0.034 0.000 2.304 103 I HA 0.338 4.509 4.170 0.000 0.000 0.291 103 I C 1.081 177.299 176.117 0.169 0.000 1.018 103 I CA -0.594 60.757 61.300 0.085 0.000 1.260 103 I CB 1.204 39.258 38.000 0.090 0.000 1.390 103 I HN 0.889 nan 8.210 nan 0.000 0.475 104 S N 5.215 121.006 115.700 0.151 0.000 2.645 104 S HA 0.128 4.598 4.470 0.000 0.000 0.266 104 S C 0.915 175.575 174.600 0.100 0.000 1.258 104 S CA -0.350 57.948 58.200 0.164 0.000 0.990 104 S CB 0.878 64.136 63.200 0.097 0.000 0.967 104 S HN 0.613 nan 8.310 nan 0.000 0.556 105 Y N 1.572 121.719 120.300 -0.254 0.000 2.242 105 Y HA -0.029 4.521 4.550 0.000 0.000 0.291 105 Y C 2.490 178.323 175.900 -0.112 0.000 1.137 105 Y CA 1.566 59.286 58.100 -0.633 0.000 1.181 105 Y CB -0.357 37.658 38.460 -0.743 0.000 0.989 105 Y HN 0.719 nan 8.280 nan 0.000 0.527 106 R N 0.071 120.554 120.500 -0.029 0.000 2.080 106 R HA -0.187 4.153 4.340 0.000 0.000 0.236 106 R C 1.868 178.188 176.300 0.033 0.000 1.137 106 R CA 1.772 57.930 56.100 0.096 0.000 0.943 106 R CB -0.434 29.933 30.300 0.112 0.000 0.846 106 R HN 0.342 nan 8.270 nan 0.000 0.431 107 D N -0.020 120.395 120.400 0.025 0.000 2.123 107 D HA -0.189 4.451 4.640 0.000 0.000 0.196 107 D C 1.588 177.868 176.300 -0.033 0.000 0.992 107 D CA 1.066 55.076 54.000 0.015 0.000 0.833 107 D CB -0.284 40.544 40.800 0.045 0.000 0.954 107 D HN 0.092 nan 8.370 nan 0.000 0.455 108 F N 1.160 120.993 119.950 -0.196 0.000 2.102 108 F HA -0.223 4.304 4.527 0.000 0.000 0.298 108 F C 2.242 177.775 175.800 -0.444 0.000 1.105 108 F CA 1.076 58.931 58.000 -0.242 0.000 1.239 108 F CB -0.174 38.747 39.000 -0.131 0.000 0.991 108 F HN -0.205 nan 8.300 nan 0.000 0.474 109 V N 0.755 120.385 119.914 -0.473 0.000 2.307 109 V HA -0.317 3.803 4.120 0.000 0.000 0.245 109 V C 2.144 177.880 176.094 -0.596 0.000 1.045 109 V CA 2.112 63.977 62.300 -0.724 0.000 1.024 109 V CB -0.845 30.355 31.823 -1.037 0.000 0.651 109 V HN 0.354 nan 8.190 nan 0.000 0.449 110 N N -0.171 118.339 118.700 -0.317 0.000 2.205 110 N HA -0.204 4.536 4.740 0.000 0.000 0.186 110 N C 1.758 177.162 175.510 -0.177 0.000 1.015 110 N CA 1.783 54.764 53.050 -0.115 0.000 0.862 110 N CB -0.440 38.086 38.487 0.065 0.000 0.986 110 N HN 0.501 nan 8.380 nan 0.000 0.429 111 M N 0.042 119.481 119.600 -0.268 0.000 2.065 111 M HA -0.139 4.341 4.480 0.000 0.000 0.259 111 M C 1.572 177.624 176.300 -0.413 0.000 1.069 111 M CA 1.438 56.553 55.300 -0.308 0.000 1.110 111 M CB 0.020 32.406 32.600 -0.356 0.000 1.328 111 M HN -0.014 nan 8.290 nan 0.000 0.405 112 M N 0.045 119.232 119.600 -0.687 0.000 2.229 112 M HA -0.111 4.369 4.480 0.000 0.000 0.264 112 M C 2.035 178.063 176.300 -0.453 0.000 1.063 112 M CA 1.475 56.295 55.300 -0.800 0.000 1.114 112 M CB -1.146 30.428 32.600 -1.710 0.000 1.387 112 M HN 0.393 nan 8.290 nan 0.000 0.420 113 L N -1.088 119.933 121.223 -0.337 0.000 2.202 113 L HA 0.123 4.463 4.340 0.000 0.000 0.205 113 L C 1.480 178.347 176.870 -0.005 0.000 1.083 113 L CA -0.101 54.691 54.840 -0.080 0.000 0.790 113 L CB -0.814 41.219 42.059 -0.043 0.000 0.942 113 L HN 0.257 nan 8.230 nan 0.000 0.452 114 G N -0.214 108.563 108.800 -0.038 0.000 2.630 114 G HA2 -0.041 3.919 3.960 0.000 0.000 0.236 114 G HA3 -0.041 3.919 3.960 0.000 0.000 0.236 114 G C 0.571 175.451 174.900 -0.032 0.000 1.248 114 G CA -0.190 44.901 45.100 -0.015 0.000 0.844 114 G HN 0.146 nan 8.290 nan 0.000 0.588 115 K N 0.183 120.572 120.400 -0.018 0.000 2.361 115 K HA 0.024 4.344 4.320 0.000 0.000 0.196 115 K C 1.112 177.694 176.600 -0.029 0.000 1.039 115 K CA 0.062 56.337 56.287 -0.021 0.000 1.001 115 K CB 0.147 32.640 32.500 -0.011 0.000 0.795 115 K HN 0.426 nan 8.250 nan 0.000 0.495 116 R N 1.331 121.811 120.500 -0.033 0.000 2.585 116 R HA 0.028 4.369 4.340 0.000 0.000 0.275 116 R C 0.257 176.528 176.300 -0.048 0.000 1.018 116 R CA 0.095 56.174 56.100 -0.036 0.000 1.072 116 R CB 0.704 30.983 30.300 -0.035 0.000 0.953 116 R HN -0.092 nan 8.270 nan 0.000 0.419 117 S N 0.345 116.021 115.700 -0.040 0.000 2.610 117 S HA 0.616 5.086 4.470 0.000 0.000 0.273 117 S C -0.734 173.839 174.600 -0.046 0.000 1.274 117 S CA -0.439 57.735 58.200 -0.044 0.000 1.023 117 S CB 1.112 64.294 63.200 -0.030 0.000 0.962 117 S HN 0.674 nan 8.310 nan 0.000 0.523 118 A N 3.105 125.894 122.820 -0.053 0.000 2.488 118 A HA 0.561 4.881 4.320 0.000 0.000 0.298 118 A C 0.633 178.196 177.584 -0.034 0.000 1.044 118 A CA -0.659 51.350 52.037 -0.047 0.000 0.693 118 A CB 0.848 19.807 19.000 -0.067 0.000 1.272 118 A HN 0.650 nan 8.150 nan 0.000 0.402 119 V N 1.747 121.650 119.914 -0.018 0.000 2.282 119 V HA -0.233 3.887 4.120 0.000 0.000 0.249 119 V C 2.435 178.534 176.094 0.008 0.000 1.057 119 V CA 2.606 64.904 62.300 -0.004 0.000 1.032 119 V CB -0.819 31.005 31.823 0.002 0.000 0.645 119 V HN 0.877 nan 8.190 nan 0.000 0.447 120 L N 0.174 121.406 121.223 0.014 0.000 2.079 120 L HA -0.188 4.152 4.340 0.000 0.000 0.210 120 L C 2.414 179.298 176.870 0.023 0.000 1.081 120 L CA 2.175 57.045 54.840 0.050 0.000 0.752 120 L CB -0.734 41.368 42.059 0.072 0.000 0.896 120 L HN 0.281 nan 8.230 nan 0.000 0.433 121 K N -0.878 119.491 120.400 -0.052 0.000 2.057 121 K HA -0.197 4.123 4.320 0.000 0.000 0.206 121 K C 2.134 178.705 176.600 -0.049 0.000 1.050 121 K CA 1.760 57.982 56.287 -0.108 0.000 0.935 121 K CB -0.265 32.141 32.500 -0.156 0.000 0.715 121 K HN 0.339 nan 8.250 nan 0.000 0.439 122 L N 0.756 121.963 121.223 -0.027 0.000 2.291 122 L HA -0.081 4.260 4.340 0.000 0.000 0.214 122 L C 1.744 178.621 176.870 0.012 0.000 1.120 122 L CA 0.797 55.632 54.840 -0.008 0.000 0.799 122 L CB 0.176 42.230 42.059 -0.009 0.000 0.925 122 L HN -0.027 nan 8.230 nan 0.000 0.446 123 V N -0.914 119.016 119.914 0.028 0.000 2.488 123 V HA -0.225 3.895 4.120 0.000 0.000 0.246 123 V C 2.520 178.649 176.094 0.058 0.000 1.046 123 V CA 1.364 63.690 62.300 0.045 0.000 1.053 123 V CB -0.473 31.387 31.823 0.062 0.000 0.679 123 V HN 0.338 nan 8.190 nan 0.000 0.458 124 M N -1.128 118.522 119.600 0.082 0.000 2.110 124 M HA -0.171 4.309 4.480 0.000 0.000 0.257 124 M C 1.277 177.616 176.300 0.065 0.000 1.071 124 M CA 2.045 57.407 55.300 0.103 0.000 1.096 124 M CB -0.595 32.081 32.600 0.127 0.000 1.300 124 M HN 0.320 nan 8.290 nan 0.000 0.411 125 M N 0.000 119.626 119.600 0.043 0.000 2.572 125 M HA 0.000 4.480 4.480 0.000 0.000 0.227 125 M CA 0.000 55.319 55.300 0.032 0.000 0.988 125 M CB 0.000 32.618 32.600 0.030 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411