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 3m4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWCLIG QIHAALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 D N 0.518 120.932 120.400 0.023 0.000 2.437 2 D HA 0.493 5.133 4.640 -0.000 0.000 0.259 2 D C 1.299 177.623 176.300 0.041 0.000 1.118 2 D CA -0.729 53.286 54.000 0.025 0.000 1.017 2 D CB 0.411 41.222 40.800 0.018 0.000 1.120 2 D HN 0.367 nan 8.370 nan 0.000 0.541 3 L N -0.361 120.894 121.223 0.052 0.000 1.971 3 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 3 L C 2.136 179.070 176.870 0.106 0.000 1.072 3 L CA 1.905 56.802 54.840 0.095 0.000 0.758 3 L CB -0.362 41.773 42.059 0.126 0.000 0.889 3 L HN 0.548 nan 8.230 nan 0.000 0.433 4 E N -0.257 119.993 120.200 0.084 0.000 2.086 4 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 4 E C 1.698 178.338 176.600 0.067 0.000 1.012 4 E CA 1.928 58.371 56.400 0.072 0.000 0.812 4 E CB -0.067 29.662 29.700 0.048 0.000 0.743 4 E HN 0.596 nan 8.360 nan 0.000 0.453 5 D N 0.120 120.553 120.400 0.055 0.000 2.117 5 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 5 D C 1.598 177.933 176.300 0.058 0.000 0.982 5 D CA 0.648 54.677 54.000 0.049 0.000 0.828 5 D CB -0.458 40.364 40.800 0.036 0.000 0.967 5 D HN 0.146 nan 8.370 nan 0.000 0.464 6 N N 0.489 119.228 118.700 0.065 0.000 2.205 6 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 6 N C 1.796 177.371 175.510 0.108 0.000 1.015 6 N CA 0.736 53.829 53.050 0.071 0.000 0.862 6 N CB -0.157 38.359 38.487 0.048 0.000 0.986 6 N HN 0.206 nan 8.380 nan 0.000 0.429 7 M N 0.721 120.399 119.600 0.131 0.000 2.123 7 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 7 M C 2.099 178.466 176.300 0.112 0.000 1.069 7 M CA 1.064 56.458 55.300 0.158 0.000 1.133 7 M CB -1.083 31.619 32.600 0.170 0.000 1.356 7 M HN 0.025 nan 8.290 nan 0.000 0.415 8 E N 0.521 120.770 120.200 0.082 0.000 2.065 8 E HA -0.159 4.191 4.350 -0.000 0.000 0.201 8 E C 1.784 178.420 176.600 0.059 0.000 1.016 8 E CA 2.526 58.962 56.400 0.061 0.000 0.818 8 E CB -0.377 29.351 29.700 0.047 0.000 0.749 8 E HN 0.436 nan 8.360 nan 0.000 0.453 9 T N 0.891 115.481 114.554 0.060 0.000 2.635 9 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 9 T C 1.639 176.377 174.700 0.063 0.000 1.040 9 T CA 1.404 63.536 62.100 0.054 0.000 1.156 9 T CB -0.364 68.535 68.868 0.051 0.000 0.863 9 T HN 0.049 nan 8.240 nan 0.000 0.430 10 L N 1.531 122.805 121.223 0.085 0.000 2.012 10 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 10 L C 2.306 179.223 176.870 0.079 0.000 1.073 10 L CA 1.602 56.498 54.840 0.094 0.000 0.748 10 L CB -1.378 40.763 42.059 0.137 0.000 0.891 10 L HN 0.233 nan 8.230 nan 0.000 0.431 11 N N -0.513 118.236 118.700 0.082 0.000 2.080 11 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 11 N C 1.513 177.053 175.510 0.050 0.000 1.036 11 N CA 1.435 54.527 53.050 0.070 0.000 0.846 11 N CB -0.066 38.464 38.487 0.072 0.000 1.015 11 N HN 0.250 nan 8.380 nan 0.000 0.423 12 D N 0.065 120.492 120.400 0.044 0.000 2.123 12 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 12 D C 1.338 177.655 176.300 0.030 0.000 0.992 12 D CA 0.893 54.913 54.000 0.033 0.000 0.833 12 D CB -0.450 40.368 40.800 0.030 0.000 0.954 12 D HN 0.392 nan 8.370 nan 0.000 0.455 13 N N 0.289 119.008 118.700 0.033 0.000 2.331 13 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 13 N C 1.867 177.392 175.510 0.025 0.000 1.019 13 N CA 0.075 53.141 53.050 0.027 0.000 0.881 13 N CB -0.002 38.502 38.487 0.028 0.000 0.972 13 N HN 0.111 nan 8.380 nan 0.000 0.435 14 L N 2.162 123.403 121.223 0.031 0.000 2.012 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 14 L C 1.972 178.854 176.870 0.021 0.000 1.073 14 L CA 1.745 56.601 54.840 0.026 0.000 0.748 14 L CB -0.425 41.654 42.059 0.033 0.000 0.891 14 L HN 0.005 nan 8.230 nan 0.000 0.431 15 K N -1.655 118.758 120.400 0.022 0.000 2.148 15 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 15 K C 1.937 178.545 176.600 0.014 0.000 1.050 15 K CA 1.136 57.434 56.287 0.018 0.000 0.942 15 K CB -0.205 32.307 32.500 0.019 0.000 0.724 15 K HN 0.184 nan 8.250 nan 0.000 0.446 16 V N 1.868 121.790 119.914 0.014 0.000 2.261 16 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 16 V C 2.143 178.241 176.094 0.007 0.000 1.047 16 V CA 1.710 64.016 62.300 0.010 0.000 1.015 16 V CB -0.418 31.411 31.823 0.010 0.000 0.642 16 V HN 0.256 nan 8.190 nan 0.000 0.446 17 I N 0.016 120.591 120.570 0.008 0.000 2.194 17 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 17 I C 2.516 178.636 176.117 0.005 0.000 1.093 17 I CA 1.852 63.155 61.300 0.005 0.000 1.355 17 I CB -0.563 37.440 38.000 0.006 0.000 1.046 17 I HN 0.393 nan 8.210 nan 0.000 0.413 18 E N 1.049 121.253 120.200 0.007 0.000 2.153 18 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 18 E C 1.959 178.562 176.600 0.005 0.000 0.988 18 E CA 1.344 57.747 56.400 0.006 0.000 0.811 18 E CB -0.085 29.620 29.700 0.008 0.000 0.746 18 E HN 0.608 nan 8.360 nan 0.000 0.466 19 K N 0.273 120.676 120.400 0.005 0.000 2.353 19 K HA 0.310 4.630 4.320 -0.000 0.000 0.195 19 K C 0.519 177.121 176.600 0.002 0.000 1.031 19 K CA 0.066 56.355 56.287 0.004 0.000 1.079 19 K CB 0.599 33.102 32.500 0.005 0.000 0.857 19 K HN -0.077 nan 8.250 nan 0.000 0.535 20 A N 2.728 125.549 122.820 0.002 0.000 2.498 20 A HA 0.071 4.391 4.320 -0.000 0.000 0.239 20 A C -0.024 177.559 177.584 -0.001 0.000 1.068 20 A CA 0.103 52.140 52.037 -0.000 0.000 0.766 20 A CB 0.170 19.169 19.000 -0.001 0.000 1.003 20 A HN 0.559 nan 8.150 nan 0.000 0.497 21 D N -0.458 119.941 120.400 -0.002 0.000 2.513 21 D HA 0.141 4.781 4.640 -0.000 0.000 0.222 21 D C -0.337 175.960 176.300 -0.005 0.000 1.210 21 D CA -0.026 53.972 54.000 -0.003 0.000 0.825 21 D CB -0.609 40.190 40.800 -0.002 0.000 1.037 21 D HN 0.648 nan 8.370 nan 0.000 0.506 22 N N -1.928 116.769 118.700 -0.006 0.000 2.484 22 N HA 0.503 5.243 4.740 -0.000 0.000 0.269 22 N C 0.380 175.884 175.510 -0.010 0.000 1.237 22 N CA -0.566 52.479 53.050 -0.008 0.000 0.838 22 N CB 1.518 40.000 38.487 -0.008 0.000 1.593 22 N HN -0.160 nan 8.380 nan 0.000 0.485 23 A N 1.239 124.051 122.820 -0.014 0.000 1.902 23 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 23 A C 2.198 179.770 177.584 -0.020 0.000 1.181 23 A CA 1.938 53.964 52.037 -0.018 0.000 0.623 23 A CB -1.462 17.525 19.000 -0.022 0.000 0.818 23 A HN 0.910 nan 8.150 nan 0.000 0.443 24 A N -0.863 121.946 122.820 -0.019 0.000 1.908 24 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 24 A C 2.209 179.783 177.584 -0.016 0.000 1.181 24 A CA 1.923 53.948 52.037 -0.020 0.000 0.627 24 A CB -0.618 18.372 19.000 -0.018 0.000 0.818 24 A HN 0.660 nan 8.150 nan 0.000 0.445 25 Q N -0.419 119.374 119.800 -0.012 0.000 2.119 25 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 25 Q C 2.037 178.032 176.000 -0.008 0.000 0.972 25 Q CA 1.743 57.541 55.803 -0.008 0.000 0.847 25 Q CB -0.168 28.566 28.738 -0.005 0.000 0.903 25 Q HN 0.465 nan 8.270 nan 0.000 0.433 26 V N 1.216 121.124 119.914 -0.010 0.000 2.295 26 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 26 V C 2.381 178.466 176.094 -0.015 0.000 1.049 26 V CA 1.942 64.236 62.300 -0.010 0.000 1.024 26 V CB -0.594 31.223 31.823 -0.010 0.000 0.648 26 V HN 0.337 nan 8.190 nan 0.000 0.447 27 K N -0.030 120.357 120.400 -0.022 0.000 2.032 27 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 27 K C 1.868 178.452 176.600 -0.028 0.000 1.048 27 K CA 2.403 58.671 56.287 -0.031 0.000 0.927 27 K CB -0.311 32.166 32.500 -0.039 0.000 0.712 27 K HN 0.545 nan 8.250 nan 0.000 0.441 28 D N -0.138 120.250 120.400 -0.020 0.000 2.097 28 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 28 D C 1.745 178.040 176.300 -0.009 0.000 0.989 28 D CA 1.492 55.483 54.000 -0.015 0.000 0.827 28 D CB -0.084 40.710 40.800 -0.011 0.000 0.966 28 D HN 0.305 nan 8.370 nan 0.000 0.456 29 A N 0.254 123.072 122.820 -0.005 0.000 1.908 29 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 29 A C 2.158 179.744 177.584 0.005 0.000 1.181 29 A CA 1.062 53.101 52.037 0.003 0.000 0.627 29 A CB -0.797 18.206 19.000 0.005 0.000 0.818 29 A HN 0.214 nan 8.150 nan 0.000 0.445 30 L N -0.800 120.420 121.223 -0.004 0.000 2.156 30 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 30 L C 2.720 179.584 176.870 -0.009 0.000 1.095 30 L CA 1.538 56.376 54.840 -0.003 0.000 0.770 30 L CB -0.655 41.396 42.059 -0.013 0.000 0.914 30 L HN 0.352 nan 8.230 nan 0.000 0.439 31 T N -0.579 113.962 114.554 -0.021 0.000 2.746 31 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 31 T C 1.908 176.607 174.700 -0.002 0.000 1.039 31 T CA 1.183 63.267 62.100 -0.025 0.000 1.142 31 T CB -0.071 68.778 68.868 -0.032 0.000 0.866 31 T HN 0.264 nan 8.240 nan 0.000 0.444 32 K N 0.617 121.020 120.400 0.005 0.000 2.097 32 K HA 0.050 4.370 4.320 -0.000 0.000 0.206 32 K C 2.385 179.003 176.600 0.030 0.000 1.049 32 K CA 1.201 57.498 56.287 0.017 0.000 0.933 32 K CB -0.229 32.282 32.500 0.017 0.000 0.717 32 K HN 0.344 nan 8.250 nan 0.000 0.442 33 M N 0.162 119.782 119.600 0.034 0.000 2.132 33 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 33 M C 2.419 178.756 176.300 0.063 0.000 1.065 33 M CA 1.493 56.824 55.300 0.052 0.000 1.122 33 M CB -0.322 32.309 32.600 0.050 0.000 1.365 33 M HN 0.195 nan 8.290 nan 0.000 0.411 34 A N 0.530 123.383 122.820 0.056 0.000 1.883 34 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 34 A C 2.364 179.987 177.584 0.065 0.000 1.186 34 A CA 2.075 54.160 52.037 0.079 0.000 0.624 34 A CB -0.972 18.077 19.000 0.081 0.000 0.822 34 A HN 0.504 nan 8.150 nan 0.000 0.444 35 A N -0.419 122.429 122.820 0.046 0.000 1.930 35 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 35 A C 2.458 180.064 177.584 0.036 0.000 1.175 35 A CA 1.872 53.932 52.037 0.039 0.000 0.627 35 A CB -0.872 18.145 19.000 0.028 0.000 0.815 35 A HN 1.036 nan 8.150 nan 0.000 0.443 36 A N -0.288 122.556 122.820 0.040 0.000 1.969 36 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 36 A C 2.413 180.001 177.584 0.007 0.000 1.169 36 A CA 1.794 53.852 52.037 0.035 0.000 0.635 36 A CB -0.746 18.287 19.000 0.054 0.000 0.810 36 A HN 0.931 nan 8.150 nan 0.000 0.445 37 A N -0.249 122.591 122.820 0.034 0.000 1.930 37 A HA 0.311 4.631 4.320 -0.000 0.000 0.215 37 A C 2.457 180.005 177.584 -0.061 0.000 1.176 37 A CA 1.598 53.639 52.037 0.007 0.000 0.632 37 A CB -0.873 18.246 19.000 0.199 0.000 0.819 37 A HN 0.920 nan 8.150 nan 0.000 0.445 38 A N 0.027 122.864 122.820 0.027 0.000 1.902 38 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 38 A C 1.929 179.585 177.584 0.121 0.000 1.181 38 A CA 2.028 54.105 52.037 0.067 0.000 0.623 38 A CB -0.634 18.390 19.000 0.040 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 D N 0.106 120.538 120.400 0.054 0.000 2.104 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 39 D C 2.112 178.413 176.300 0.002 0.000 0.994 39 D CA 1.725 55.756 54.000 0.051 0.000 0.830 39 D CB -0.295 40.518 40.800 0.023 0.000 0.959 39 D HN 0.335 nan 8.370 nan 0.000 0.452 40 A N -0.247 122.475 122.820 -0.163 0.000 2.019 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 40 A C 2.124 179.460 177.584 -0.414 0.000 1.164 40 A CA 1.400 53.211 52.037 -0.377 0.000 0.644 40 A CB -1.383 17.143 19.000 -0.789 0.000 0.805 40 A HN 0.572 nan 8.150 nan 0.000 0.449 41 W N 1.772 122.771 121.300 -0.501 0.000 2.350 41 W HA -0.226 4.434 4.660 -0.000 0.000 0.289 41 W C 2.070 178.637 176.519 0.079 0.000 1.215 41 W CA 2.084 59.331 57.345 -0.162 0.000 1.236 41 W CB -0.115 29.345 29.460 -0.001 0.000 1.130 41 W HN 0.397 nan 8.180 nan 0.000 0.541 42 S N -0.344 115.263 115.700 -0.155 0.000 2.556 42 S HA 0.493 4.963 4.470 -0.000 0.000 0.216 42 S C 0.833 175.322 174.600 -0.185 0.000 0.970 42 S CA -0.043 57.929 58.200 -0.380 0.000 0.912 42 S CB -0.588 62.493 63.200 -0.198 0.000 0.790 42 S HN 0.301 nan 8.310 nan 0.000 0.504 43 A N 1.301 124.091 122.820 -0.050 0.000 2.313 43 A HA 0.625 4.945 4.320 -0.000 0.000 0.261 43 A C 0.112 177.579 177.584 -0.196 0.000 1.090 43 A CA -0.273 51.734 52.037 -0.050 0.000 0.807 43 A CB 0.258 19.282 19.000 0.041 0.000 1.055 43 A HN 0.334 nan 8.150 nan 0.000 0.492 44 T N 3.369 117.771 114.554 -0.253 0.000 2.815 44 T HA 0.546 4.896 4.350 -0.000 0.000 0.289 44 T C -2.607 171.898 174.700 -0.325 0.000 1.000 44 T CA -0.715 61.146 62.100 -0.399 0.000 0.958 44 T CB 1.265 69.974 68.868 -0.265 0.000 0.944 44 T HN 0.601 nan 8.240 nan 0.000 0.442 45 P HA 0.250 nan 4.420 nan 0.000 0.272 45 P C -2.171 175.060 177.300 -0.116 0.000 1.230 45 P CA -1.477 61.514 63.100 -0.180 0.000 0.788 45 P CB 0.476 32.108 31.700 -0.113 0.000 0.949 46 P HA -0.184 nan 4.420 nan 0.000 0.215 46 P C 1.354 178.641 177.300 -0.023 0.000 1.163 46 P CA 2.086 65.171 63.100 -0.026 0.000 0.894 46 P CB -0.151 31.550 31.700 0.003 0.000 0.791 47 K N -1.062 119.342 120.400 0.008 0.000 2.442 47 K HA -0.045 4.275 4.320 -0.000 0.000 0.199 47 K C 1.175 177.775 176.600 -0.001 0.000 1.044 47 K CA 0.772 57.076 56.287 0.028 0.000 0.941 47 K CB -0.338 32.215 32.500 0.090 0.000 0.759 47 K HN 0.206 nan 8.250 nan 0.000 0.472 48 L N -0.398 120.784 121.223 -0.069 0.000 3.066 48 L HA 0.156 4.496 4.340 -0.000 0.000 0.265 48 L C 0.886 177.676 176.870 -0.134 0.000 1.232 48 L CA -0.092 54.676 54.840 -0.120 0.000 1.031 48 L CB 0.359 42.272 42.059 -0.242 0.000 1.379 48 L HN 0.064 nan 8.230 nan 0.000 0.563 49 E N 0.510 120.651 120.200 -0.098 0.000 2.338 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 49 E C 0.682 177.234 176.600 -0.079 0.000 1.007 49 E CA 0.734 57.078 56.400 -0.094 0.000 0.849 49 E CB 0.303 29.960 29.700 -0.072 0.000 0.774 49 E HN 0.408 nan 8.360 nan 0.000 0.506 50 D N 0.186 120.548 120.400 -0.064 0.000 2.349 50 D HA 0.015 4.655 4.640 -0.000 0.000 0.214 50 D C -0.066 176.198 176.300 -0.060 0.000 1.063 50 D CA 0.314 54.282 54.000 -0.053 0.000 0.847 50 D CB 0.419 41.198 40.800 -0.036 0.000 0.933 50 D HN -0.044 nan 8.370 nan 0.000 0.513 51 K N 1.092 121.443 120.400 -0.081 0.000 2.118 51 K HA 0.248 4.568 4.320 -0.000 0.000 0.267 51 K C 0.532 177.068 176.600 -0.107 0.000 0.991 51 K CA -0.363 55.871 56.287 -0.088 0.000 0.916 51 K CB 1.802 34.241 32.500 -0.102 0.000 1.041 51 K HN -0.052 nan 8.250 nan 0.000 0.455 52 S N 1.278 116.918 115.700 -0.100 0.000 2.601 52 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 52 S C -1.795 172.714 174.600 -0.152 0.000 1.305 52 S CA -1.033 57.102 58.200 -0.109 0.000 1.022 52 S CB 1.147 64.296 63.200 -0.086 0.000 0.940 52 S HN 0.237 nan 8.310 nan 0.000 0.525 53 P HA -0.129 nan 4.420 nan 0.000 0.218 53 P C 0.618 177.753 177.300 -0.275 0.000 1.146 53 P CA 1.478 64.460 63.100 -0.195 0.000 0.813 53 P CB -0.114 31.494 31.700 -0.154 0.000 0.778 54 D N -1.638 118.610 120.400 -0.254 0.000 2.342 54 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 54 D C 0.051 176.129 176.300 -0.370 0.000 1.101 54 D CA -0.101 53.676 54.000 -0.371 0.000 0.837 54 D CB -0.794 39.916 40.800 -0.149 0.000 0.938 54 D HN 0.085 nan 8.370 nan 0.000 0.508 55 S N 0.471 116.012 115.700 -0.265 0.000 2.569 55 S HA 0.101 4.571 4.470 -0.000 0.000 0.274 55 S C -1.235 173.299 174.600 -0.110 0.000 1.353 55 S CA -0.779 57.335 58.200 -0.144 0.000 1.023 55 S CB 1.006 64.144 63.200 -0.103 0.000 0.876 55 S HN -0.050 nan 8.310 nan 0.000 0.540 56 P HA -0.126 nan 4.420 nan 0.000 0.216 56 P C 0.945 178.314 177.300 0.115 0.000 1.150 56 P CA 1.335 64.519 63.100 0.139 0.000 0.837 56 P CB -0.008 31.759 31.700 0.112 0.000 0.786 57 E N -1.088 119.145 120.200 0.054 0.000 2.051 57 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 57 E C 2.154 178.695 176.600 -0.098 0.000 0.991 57 E CA 1.299 57.710 56.400 0.018 0.000 0.799 57 E CB -0.670 29.017 29.700 -0.022 0.000 0.748 57 E HN 0.074 nan 8.360 nan 0.000 0.449 58 M N -0.173 119.350 119.600 -0.128 0.000 2.066 58 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 58 M C 1.914 178.235 176.300 0.035 0.000 1.074 58 M CA 1.766 56.987 55.300 -0.131 0.000 1.114 58 M CB -1.452 31.009 32.600 -0.231 0.000 1.306 58 M HN 0.263 nan 8.290 nan 0.000 0.411 59 H N -0.474 118.608 119.070 0.021 0.000 2.275 59 H HA -0.307 4.249 4.556 -0.000 0.000 0.279 59 H C 1.885 177.288 175.328 0.124 0.000 1.121 59 H CA 1.948 58.031 56.048 0.058 0.000 1.175 59 H CB -0.423 29.355 29.762 0.027 0.000 1.390 59 H HN 0.437 nan 8.280 nan 0.000 0.521 60 D N -0.372 120.183 120.400 0.259 0.000 2.149 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 60 D C 1.989 178.453 176.300 0.273 0.000 0.990 60 D CA 1.115 55.266 54.000 0.252 0.000 0.839 60 D CB -0.281 40.689 40.800 0.284 0.000 0.948 60 D HN 0.316 nan 8.370 nan 0.000 0.460 61 F N 0.978 120.929 119.950 0.002 0.000 2.084 61 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 61 F C 2.339 178.240 175.800 0.169 0.000 1.111 61 F CA 1.302 59.289 58.000 -0.022 0.000 1.224 61 F CB -0.089 38.785 39.000 -0.210 0.000 0.991 61 F HN -0.176 nan 8.300 nan 0.000 0.471 62 R N -1.157 119.559 120.500 0.360 0.000 2.127 62 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 62 R C 2.100 178.660 176.300 0.433 0.000 1.134 62 R CA 1.673 57.978 56.100 0.342 0.000 0.975 62 R CB -0.844 29.561 30.300 0.174 0.000 0.865 62 R HN 0.463 nan 8.270 nan 0.000 0.447 63 H N -0.282 118.938 119.070 0.250 0.000 2.428 63 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 63 H C 1.990 177.423 175.328 0.175 0.000 1.062 63 H CA 1.525 57.712 56.048 0.233 0.000 1.350 63 H CB -0.149 29.710 29.762 0.161 0.000 1.403 63 H HN 0.215 nan 8.280 nan 0.000 0.533 64 G N -1.025 107.816 108.800 0.068 0.000 2.421 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 64 G C 1.308 176.047 174.900 -0.269 0.000 1.143 64 G CA 0.480 45.482 45.100 -0.164 0.000 0.784 64 G HN 0.423 nan 8.290 nan 0.000 0.541 65 F N -1.033 118.916 119.950 -0.001 0.000 2.234 65 F HA 0.132 4.659 4.527 0.000 0.000 0.296 65 F C 2.378 178.260 175.800 0.136 0.000 1.089 65 F CA 0.404 58.446 58.000 0.069 0.000 1.343 65 F CB -0.053 39.047 39.000 0.166 0.000 1.040 65 F HN 0.174 nan 8.300 nan 0.000 0.498 66 W N -0.266 121.098 121.300 0.107 0.000 2.402 66 W HA -0.239 4.420 4.660 -0.000 0.000 0.286 66 W C 2.448 178.880 176.519 -0.145 0.000 1.221 66 W CA 1.165 58.479 57.345 -0.051 0.000 1.257 66 W CB -0.413 29.026 29.460 -0.033 0.000 1.120 66 W HN 0.131 nan 8.180 nan 0.000 0.551 67 C N 0.374 119.601 119.300 -0.120 0.000 2.466 67 C HA -0.174 4.286 4.460 -0.000 0.000 0.278 67 C C 2.709 177.585 174.990 -0.189 0.000 1.288 67 C CA 1.037 59.921 59.018 -0.224 0.000 1.722 67 C CB -1.384 26.210 27.740 -0.243 0.000 2.017 67 C HN 0.345 nan 8.230 nan 0.000 0.488 68 L N 0.945 122.087 121.223 -0.134 0.000 2.056 68 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 68 L C 2.273 179.089 176.870 -0.091 0.000 1.078 68 L CA 1.973 56.760 54.840 -0.089 0.000 0.749 68 L CB -0.547 41.489 42.059 -0.037 0.000 0.901 68 L HN 0.366 nan 8.230 nan 0.000 0.433 69 I N -0.854 119.635 120.570 -0.135 0.000 2.226 69 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 69 I C 2.502 178.376 176.117 -0.405 0.000 1.100 69 I CA 1.276 62.423 61.300 -0.254 0.000 1.374 69 I CB -1.144 36.623 38.000 -0.387 0.000 1.057 69 I HN 0.389 nan 8.210 nan 0.000 0.413 70 G N 0.157 108.652 108.800 -0.509 0.000 2.491 70 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 70 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 70 G C 1.578 176.356 174.900 -0.203 0.000 1.180 70 G CA 0.794 45.639 45.100 -0.426 0.000 0.774 70 G HN 0.410 nan 8.290 nan 0.000 0.562 71 Q N -0.284 119.427 119.800 -0.150 0.000 2.079 71 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 71 Q C 2.686 178.670 176.000 -0.027 0.000 0.974 71 Q CA 0.954 56.710 55.803 -0.079 0.000 0.840 71 Q CB -0.194 28.500 28.738 -0.073 0.000 0.898 71 Q HN 0.555 nan 8.270 nan 0.000 0.430 72 I N 0.108 120.673 120.570 -0.007 0.000 2.163 72 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 72 I C 2.228 178.395 176.117 0.084 0.000 1.085 72 I CA 1.402 62.728 61.300 0.042 0.000 1.347 72 I CB -0.435 37.607 38.000 0.070 0.000 1.044 72 I HN 0.338 nan 8.210 nan 0.000 0.408 73 H N 0.183 119.202 119.070 -0.085 0.000 2.387 73 H HA -0.171 4.385 4.556 0.000 0.000 0.299 73 H C 2.333 177.643 175.328 -0.028 0.000 1.099 73 H CA 1.189 57.197 56.048 -0.067 0.000 1.315 73 H CB 0.073 29.765 29.762 -0.117 0.000 1.380 73 H HN 0.423 nan 8.280 nan 0.000 0.513 74 A N 1.013 123.873 122.820 0.067 0.000 1.930 74 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 74 A C 2.597 180.208 177.584 0.045 0.000 1.175 74 A CA 1.319 53.369 52.037 0.022 0.000 0.627 74 A CB -0.592 18.391 19.000 -0.029 0.000 0.815 74 A HN 0.444 nan 8.150 nan 0.000 0.443 75 A N -0.668 122.169 122.820 0.028 0.000 1.929 75 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 75 A C 2.065 179.661 177.584 0.020 0.000 1.176 75 A CA 1.472 53.521 52.037 0.021 0.000 0.628 75 A CB -0.548 18.457 19.000 0.008 0.000 0.816 75 A HN 0.607 nan 8.150 nan 0.000 0.444 76 L N -0.642 120.587 121.223 0.010 0.000 2.079 76 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 76 L C 2.337 179.198 176.870 -0.014 0.000 1.081 76 L CA 2.431 57.255 54.840 -0.026 0.000 0.752 76 L CB -0.760 41.245 42.059 -0.090 0.000 0.896 76 L HN 0.607 nan 8.230 nan 0.000 0.433 77 H N -0.558 118.477 119.070 -0.059 0.000 2.321 77 H HA -0.127 4.429 4.556 0.000 0.000 0.300 77 H C 2.230 177.537 175.328 -0.036 0.000 1.087 77 H CA 2.345 58.364 56.048 -0.047 0.000 1.319 77 H CB 0.083 29.824 29.762 -0.035 0.000 1.379 77 H HN 0.375 nan 8.280 nan 0.000 0.501 78 L N 0.207 121.497 121.223 0.112 0.000 2.046 78 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 78 L C 3.107 179.974 176.870 -0.004 0.000 1.077 78 L CA 1.096 55.967 54.840 0.052 0.000 0.747 78 L CB -0.552 41.533 42.059 0.043 0.000 0.896 78 L HN 0.240 nan 8.230 nan 0.000 0.432 79 A N 0.247 123.058 122.820 -0.016 0.000 1.908 79 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 79 A C 2.043 179.594 177.584 -0.054 0.000 1.181 79 A CA 2.343 54.361 52.037 -0.031 0.000 0.627 79 A CB -0.870 18.112 19.000 -0.030 0.000 0.818 79 A HN 0.518 nan 8.150 nan 0.000 0.445 80 N N -0.517 118.129 118.700 -0.089 0.000 2.309 80 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 80 N C 1.209 176.651 175.510 -0.113 0.000 1.018 80 N CA 0.965 53.944 53.050 -0.119 0.000 0.876 80 N CB -0.073 38.303 38.487 -0.185 0.000 0.972 80 N HN 0.604 nan 8.380 nan 0.000 0.434 81 E N -0.476 119.664 120.200 -0.101 0.000 2.494 81 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 81 E C 0.853 177.430 176.600 -0.038 0.000 1.074 81 E CA 0.057 56.417 56.400 -0.066 0.000 0.867 81 E CB 0.227 29.903 29.700 -0.041 0.000 0.924 81 E HN 0.411 nan 8.360 nan 0.000 0.502 82 G N 2.296 111.073 108.800 -0.037 0.000 2.162 82 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 82 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 82 G C 0.289 175.179 174.900 -0.016 0.000 0.976 82 G CA 0.204 45.289 45.100 -0.025 0.000 0.655 82 G HN 0.214 nan 8.290 nan 0.000 0.533 83 K N 1.082 121.474 120.400 -0.013 0.000 2.307 83 K HA 0.452 4.772 4.320 -0.000 0.000 0.240 83 K C 1.826 178.423 176.600 -0.005 0.000 1.214 83 K CA -0.199 56.085 56.287 -0.005 0.000 1.149 83 K CB 0.683 33.185 32.500 0.003 0.000 1.668 83 K HN 0.159 nan 8.250 nan 0.000 0.314 84 V N 1.559 121.469 119.914 -0.006 0.000 2.231 84 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 84 V C 1.839 177.931 176.094 -0.003 0.000 1.054 84 V CA 1.745 64.041 62.300 -0.006 0.000 1.015 84 V CB -0.284 31.535 31.823 -0.006 0.000 0.638 84 V HN 0.527 nan 8.190 nan 0.000 0.444 85 K N 0.304 120.702 120.400 -0.002 0.000 2.032 85 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 85 K C 2.095 178.694 176.600 -0.001 0.000 1.048 85 K CA 1.683 57.969 56.287 -0.002 0.000 0.927 85 K CB -0.454 32.045 32.500 -0.002 0.000 0.712 85 K HN 0.575 nan 8.250 nan 0.000 0.441 86 E N -0.172 120.028 120.200 0.000 0.000 2.106 86 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 86 E C 1.982 178.583 176.600 0.002 0.000 0.984 86 E CA 0.979 57.380 56.400 0.002 0.000 0.806 86 E CB -0.110 29.593 29.700 0.005 0.000 0.750 86 E HN 0.362 nan 8.360 nan 0.000 0.458 87 A N 1.001 123.823 122.820 0.002 0.000 1.902 87 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 87 A C 2.030 179.614 177.584 -0.000 0.000 1.181 87 A CA 1.468 53.506 52.037 0.002 0.000 0.623 87 A CB -0.427 18.573 19.000 -0.001 0.000 0.818 87 A HN 0.189 nan 8.150 nan 0.000 0.443 88 Q N -0.776 119.024 119.800 -0.001 0.000 2.079 88 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 88 Q C 2.426 178.425 176.000 -0.001 0.000 0.974 88 Q CA 1.316 57.118 55.803 -0.001 0.000 0.840 88 Q CB -0.365 28.373 28.738 -0.000 0.000 0.898 88 Q HN 0.683 nan 8.270 nan 0.000 0.430 89 A N 1.021 123.840 122.820 -0.002 0.000 1.933 89 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 89 A C 2.266 179.847 177.584 -0.006 0.000 1.175 89 A CA 1.501 53.536 52.037 -0.004 0.000 0.628 89 A CB -0.674 18.324 19.000 -0.004 0.000 0.814 89 A HN 0.392 nan 8.150 nan 0.000 0.444 90 A N -0.040 122.776 122.820 -0.006 0.000 1.898 90 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 90 A C 2.509 180.087 177.584 -0.010 0.000 1.181 90 A CA 1.977 54.009 52.037 -0.009 0.000 0.620 90 A CB -1.034 17.963 19.000 -0.006 0.000 0.819 90 A HN 1.038 nan 8.150 nan 0.000 0.442 91 A N -0.056 122.761 122.820 -0.005 0.000 1.883 91 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 91 A C 1.973 179.553 177.584 -0.006 0.000 1.186 91 A CA 2.256 54.291 52.037 -0.004 0.000 0.624 91 A CB -0.562 18.439 19.000 0.001 0.000 0.822 91 A HN 0.590 nan 8.150 nan 0.000 0.444 92 E N -0.659 119.538 120.200 -0.005 0.000 2.153 92 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 92 E C 2.059 178.652 176.600 -0.012 0.000 0.988 92 E CA 1.679 58.075 56.400 -0.006 0.000 0.811 92 E CB -0.224 29.474 29.700 -0.004 0.000 0.746 92 E HN 0.544 nan 8.360 nan 0.000 0.466 93 Q N -0.034 119.757 119.800 -0.015 0.000 2.230 93 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 93 Q C 1.978 177.959 176.000 -0.031 0.000 0.963 93 Q CA 0.810 56.600 55.803 -0.021 0.000 0.866 93 Q CB -0.216 28.509 28.738 -0.022 0.000 0.931 93 Q HN 0.425 nan 8.270 nan 0.000 0.452 94 L N 0.089 121.293 121.223 -0.031 0.000 2.089 94 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 94 L C 2.065 178.904 176.870 -0.052 0.000 1.079 94 L CA 1.672 56.487 54.840 -0.042 0.000 0.758 94 L CB -0.403 41.639 42.059 -0.028 0.000 0.891 94 L HN 0.258 nan 8.230 nan 0.000 0.433 95 K N -0.767 119.611 120.400 -0.037 0.000 2.103 95 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 95 K C 1.962 178.528 176.600 -0.057 0.000 1.048 95 K CA 1.798 58.062 56.287 -0.038 0.000 0.930 95 K CB -0.386 32.105 32.500 -0.015 0.000 0.716 95 K HN 0.295 nan 8.250 nan 0.000 0.444 96 T N 0.799 115.323 114.554 -0.050 0.000 2.685 96 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 96 T C 1.866 176.516 174.700 -0.082 0.000 1.034 96 T CA 2.063 64.131 62.100 -0.053 0.000 1.149 96 T CB -0.356 68.488 68.868 -0.041 0.000 0.860 96 T HN 0.341 nan 8.240 nan 0.000 0.449 97 T N 0.837 115.328 114.554 -0.105 0.000 2.894 97 T HA -0.040 4.309 4.350 -0.000 0.000 0.258 97 T C 2.366 176.926 174.700 -0.233 0.000 1.043 97 T CA 0.937 62.950 62.100 -0.145 0.000 1.141 97 T CB -0.582 68.201 68.868 -0.142 0.000 0.873 97 T HN 0.473 nan 8.240 nan 0.000 0.449 98 C N 2.134 121.282 119.300 -0.253 0.000 2.393 98 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 98 C C 2.641 177.272 174.990 -0.598 0.000 1.215 98 C CA 0.792 59.546 59.018 -0.439 0.000 1.743 98 C CB -1.530 26.055 27.740 -0.259 0.000 2.044 98 C HN 0.644 nan 8.230 nan 0.000 0.464 99 N N 1.219 119.755 118.700 -0.272 0.000 2.120 99 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 99 N C 1.939 177.387 175.510 -0.103 0.000 1.024 99 N CA 1.225 54.199 53.050 -0.127 0.000 0.852 99 N CB -0.284 38.184 38.487 -0.032 0.000 1.003 99 N HN 0.529 nan 8.380 nan 0.000 0.424 100 A N 0.551 123.303 122.820 -0.113 0.000 1.917 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 100 A C 2.503 180.035 177.584 -0.085 0.000 1.182 100 A CA 1.493 53.482 52.037 -0.081 0.000 0.633 100 A CB -1.282 17.679 19.000 -0.064 0.000 0.819 100 A HN 0.582 nan 8.150 nan 0.000 0.448 101 C N -1.003 118.223 119.300 -0.123 0.000 2.457 101 C HA -0.039 4.420 4.460 -0.000 0.000 0.278 101 C C 2.521 177.560 174.990 0.083 0.000 1.309 101 C CA 1.147 60.150 59.018 -0.024 0.000 1.735 101 C CB -1.640 26.021 27.740 -0.132 0.000 1.992 101 C HN 0.743 nan 8.230 nan 0.000 0.493 102 H N -0.476 118.602 119.070 0.012 0.000 2.321 102 H HA -0.176 4.380 4.556 -0.000 0.000 0.300 102 H C 2.373 177.691 175.328 -0.017 0.000 1.087 102 H CA 1.773 57.839 56.048 0.030 0.000 1.319 102 H CB -0.139 29.638 29.762 0.025 0.000 1.379 102 H HN 0.446 nan 8.280 nan 0.000 0.501 103 Q N 0.945 120.783 119.800 0.062 0.000 2.133 103 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 103 Q C 1.974 177.902 176.000 -0.119 0.000 0.991 103 Q CA 1.977 57.766 55.803 -0.024 0.000 0.867 103 Q CB 0.138 28.849 28.738 -0.044 0.000 0.911 103 Q HN 0.396 nan 8.270 nan 0.000 0.417 104 K N -1.858 118.372 120.400 -0.284 0.000 2.098 104 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 104 K C 1.215 177.494 176.600 -0.534 0.000 1.051 104 K CA 1.220 57.124 56.287 -0.638 0.000 0.957 104 K CB 0.175 31.871 32.500 -1.340 0.000 0.738 104 K HN 0.279 nan 8.250 nan 0.000 0.447 105 Y N -0.401 119.979 120.300 0.134 0.000 2.426 105 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 105 Y C 1.054 177.037 175.900 0.139 0.000 1.103 105 Y CA -0.883 57.307 58.100 0.151 0.000 1.256 105 Y CB 0.616 39.223 38.460 0.245 0.000 1.208 105 Y HN -0.132 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.640 120.500 0.233 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.188 56.100 0.146 0.000 0.921 106 R CB 0.000 30.332 30.300 0.053 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535