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 3l1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMWD FRHGFDILVC QIDDALKLAN 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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 D N 0.333 120.733 120.400 -0.001 0.000 2.393 2 D HA 0.318 4.958 4.640 -0.001 0.000 0.246 2 D C 1.117 177.431 176.300 0.023 0.000 1.275 2 D CA -0.461 53.544 54.000 0.008 0.000 0.979 2 D CB 0.311 41.117 40.800 0.010 0.000 1.101 2 D HN 0.410 nan 8.370 nan 0.000 0.505 3 L N -0.205 121.045 121.223 0.045 0.000 2.042 3 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 3 L C 2.050 178.972 176.870 0.087 0.000 1.076 3 L CA 1.872 56.766 54.840 0.090 0.000 0.749 3 L CB -0.928 41.211 42.059 0.134 0.000 0.893 3 L HN 0.518 nan 8.230 nan 0.000 0.432 4 E N -0.754 119.483 120.200 0.062 0.000 2.058 4 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 4 E C 1.805 178.431 176.600 0.044 0.000 0.997 4 E CA 1.412 57.844 56.400 0.052 0.000 0.801 4 E CB -0.266 29.454 29.700 0.033 0.000 0.746 4 E HN 0.540 nan 8.360 nan 0.000 0.450 5 D N 0.663 121.082 120.400 0.030 0.000 2.104 5 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 5 D C 1.711 178.025 176.300 0.025 0.000 0.994 5 D CA 0.845 54.858 54.000 0.021 0.000 0.830 5 D CB -0.435 40.371 40.800 0.010 0.000 0.959 5 D HN 0.111 nan 8.370 nan 0.000 0.452 6 N N 0.303 119.018 118.700 0.025 0.000 2.084 6 N HA -0.108 4.631 4.740 -0.001 0.000 0.190 6 N C 1.865 177.407 175.510 0.054 0.000 1.030 6 N CA 0.760 53.822 53.050 0.020 0.000 0.849 6 N CB -0.243 38.239 38.487 -0.008 0.000 1.012 6 N HN 0.184 nan 8.380 nan 0.000 0.423 7 M N 0.863 120.517 119.600 0.090 0.000 2.149 7 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 7 M C 1.985 178.336 176.300 0.085 0.000 1.064 7 M CA 1.184 56.557 55.300 0.122 0.000 1.102 7 M CB -0.945 31.742 32.600 0.145 0.000 1.369 7 M HN 0.080 nan 8.290 nan 0.000 0.408 8 E N 0.169 120.403 120.200 0.057 0.000 2.072 8 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 8 E C 1.807 178.429 176.600 0.037 0.000 0.985 8 E CA 1.916 58.341 56.400 0.042 0.000 0.801 8 E CB -0.217 29.501 29.700 0.029 0.000 0.750 8 E HN 0.404 nan 8.360 nan 0.000 0.452 9 T N 1.153 115.726 114.554 0.032 0.000 2.684 9 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 9 T C 1.875 176.593 174.700 0.030 0.000 1.036 9 T CA 1.554 63.668 62.100 0.023 0.000 1.148 9 T CB -0.357 68.519 68.868 0.013 0.000 0.863 9 T HN 0.121 nan 8.240 nan 0.000 0.436 10 L N 0.898 122.147 121.223 0.044 0.000 1.989 10 L HA -0.160 4.179 4.340 -0.001 0.000 0.211 10 L C 2.660 179.561 176.870 0.051 0.000 1.071 10 L CA 1.504 56.376 54.840 0.053 0.000 0.749 10 L CB -0.663 41.446 42.059 0.084 0.000 0.890 10 L HN 0.246 nan 8.230 nan 0.000 0.431 11 N N -0.123 118.614 118.700 0.061 0.000 2.120 11 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 11 N C 1.454 176.986 175.510 0.037 0.000 1.024 11 N CA 1.518 54.601 53.050 0.055 0.000 0.852 11 N CB -0.012 38.511 38.487 0.059 0.000 1.003 11 N HN 0.247 nan 8.380 nan 0.000 0.424 12 D N -0.631 119.787 120.400 0.030 0.000 2.149 12 D HA -0.046 4.593 4.640 -0.001 0.000 0.201 12 D C 1.114 177.425 176.300 0.018 0.000 0.972 12 D CA 0.839 54.852 54.000 0.022 0.000 0.835 12 D CB -0.538 40.273 40.800 0.018 0.000 0.966 12 D HN 0.344 nan 8.370 nan 0.000 0.476 13 N N -0.062 118.649 118.700 0.019 0.000 2.515 13 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 13 N C 1.387 176.906 175.510 0.015 0.000 1.109 13 N CA -0.014 53.045 53.050 0.014 0.000 0.903 13 N CB 0.163 38.657 38.487 0.012 0.000 0.969 13 N HN -0.005 nan 8.380 nan 0.000 0.450 14 L N 0.999 122.234 121.223 0.019 0.000 2.095 14 L HA 0.028 4.367 4.340 -0.001 0.000 0.204 14 L C 1.592 178.471 176.870 0.014 0.000 1.080 14 L CA 1.661 56.512 54.840 0.018 0.000 0.759 14 L CB -0.218 41.855 42.059 0.024 0.000 0.914 14 L HN -0.016 nan 8.230 nan 0.000 0.439 15 K N -1.280 119.129 120.400 0.015 0.000 2.057 15 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 15 K C 1.939 178.545 176.600 0.010 0.000 1.050 15 K CA 1.379 57.674 56.287 0.012 0.000 0.935 15 K CB -0.410 32.098 32.500 0.013 0.000 0.715 15 K HN 0.166 nan 8.250 nan 0.000 0.439 16 V N 2.045 121.965 119.914 0.010 0.000 2.324 16 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 16 V C 2.170 178.268 176.094 0.006 0.000 1.060 16 V CA 1.721 64.025 62.300 0.007 0.000 1.042 16 V CB -0.426 31.401 31.823 0.007 0.000 0.650 16 V HN 0.288 nan 8.190 nan 0.000 0.450 17 I N -0.459 120.116 120.570 0.007 0.000 2.439 17 I HA -0.189 3.981 4.170 -0.001 0.000 0.251 17 I C 2.340 178.460 176.117 0.005 0.000 1.139 17 I CA 1.293 62.596 61.300 0.005 0.000 1.438 17 I CB -0.290 37.714 38.000 0.006 0.000 1.085 17 I HN 0.348 nan 8.210 nan 0.000 0.427 18 E N 0.723 120.926 120.200 0.006 0.000 2.418 18 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 18 E C 1.513 178.116 176.600 0.005 0.000 1.026 18 E CA 0.708 57.112 56.400 0.006 0.000 0.862 18 E CB 0.171 29.876 29.700 0.007 0.000 0.799 18 E HN 0.487 nan 8.360 nan 0.000 0.518 19 K N -0.186 120.217 120.400 0.005 0.000 2.380 19 K HA 0.264 4.584 4.320 -0.001 0.000 0.198 19 K C 0.469 177.071 176.600 0.003 0.000 1.070 19 K CA -0.001 56.288 56.287 0.004 0.000 1.040 19 K CB 0.901 33.404 32.500 0.004 0.000 0.903 19 K HN -0.062 nan 8.250 nan 0.000 0.549 20 A N 2.193 125.015 122.820 0.003 0.000 2.609 20 A HA -0.118 4.201 4.320 -0.001 0.000 0.232 20 A C 0.308 177.893 177.584 0.002 0.000 1.041 20 A CA 0.507 52.546 52.037 0.002 0.000 0.753 20 A CB 0.107 19.108 19.000 0.002 0.000 0.966 20 A HN 0.200 nan 8.150 nan 0.000 0.510 21 D N 0.190 120.591 120.400 0.002 0.000 2.324 21 D HA 0.046 4.685 4.640 -0.001 0.000 0.212 21 D C 0.351 176.652 176.300 0.001 0.000 0.984 21 D CA 1.269 55.269 54.000 0.001 0.000 0.885 21 D CB 0.087 40.888 40.800 0.001 0.000 0.996 21 D HN 0.828 nan 8.370 nan 0.000 0.505 22 N N -1.072 117.629 118.700 0.001 0.000 2.831 22 N HA 0.449 5.189 4.740 -0.001 0.000 0.276 22 N C 0.476 175.986 175.510 0.000 0.000 1.416 22 N CA -0.441 52.609 53.050 0.000 0.000 0.799 22 N CB 1.208 39.696 38.487 0.000 0.000 1.554 22 N HN -0.202 nan 8.380 nan 0.000 0.541 23 A N 0.222 123.042 122.820 0.000 0.000 1.858 23 A HA 0.024 4.343 4.320 -0.001 0.000 0.216 23 A C 2.184 179.768 177.584 -0.000 0.000 1.190 23 A CA 2.371 54.408 52.037 -0.000 0.000 0.617 23 A CB -1.779 17.221 19.000 -0.000 0.000 0.827 23 A HN 0.914 nan 8.150 nan 0.000 0.443 24 A N -0.477 122.343 122.820 -0.001 0.000 1.958 24 A HA -0.298 4.021 4.320 -0.001 0.000 0.221 24 A C 2.115 179.698 177.584 -0.001 0.000 1.178 24 A CA 1.962 53.999 52.037 -0.001 0.000 0.642 24 A CB -0.688 18.311 19.000 -0.001 0.000 0.816 24 A HN 0.729 nan 8.150 nan 0.000 0.453 25 Q N -0.749 119.051 119.800 0.000 0.000 2.079 25 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 25 Q C 2.158 178.158 176.000 0.001 0.000 0.974 25 Q CA 1.492 57.295 55.803 0.000 0.000 0.840 25 Q CB -0.413 28.325 28.738 0.001 0.000 0.898 25 Q HN 0.503 nan 8.270 nan 0.000 0.430 26 V N 1.787 121.701 119.914 0.001 0.000 2.343 26 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 26 V C 2.118 178.211 176.094 -0.000 0.000 1.051 26 V CA 1.822 64.122 62.300 0.001 0.000 1.036 26 V CB -0.483 31.340 31.823 0.001 0.000 0.654 26 V HN 0.313 nan 8.190 nan 0.000 0.451 27 K N -0.240 120.160 120.400 -0.001 0.000 2.032 27 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 27 K C 1.967 178.566 176.600 -0.002 0.000 1.048 27 K CA 1.851 58.137 56.287 -0.002 0.000 0.927 27 K CB -0.429 32.070 32.500 -0.002 0.000 0.712 27 K HN 0.413 nan 8.250 nan 0.000 0.441 28 D N 0.685 121.084 120.400 -0.002 0.000 2.106 28 D HA -0.170 4.469 4.640 -0.001 0.000 0.191 28 D C 1.941 178.241 176.300 -0.002 0.000 0.997 28 D CA 1.629 55.628 54.000 -0.002 0.000 0.834 28 D CB -0.341 40.458 40.800 -0.001 0.000 0.956 28 D HN 0.219 nan 8.370 nan 0.000 0.448 29 A N 0.815 123.635 122.820 0.000 0.000 1.873 29 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 29 A C 2.514 180.098 177.584 0.001 0.000 1.193 29 A CA 1.280 53.318 52.037 0.002 0.000 0.629 29 A CB -0.988 18.014 19.000 0.003 0.000 0.826 29 A HN 0.257 nan 8.150 nan 0.000 0.447 30 L N -0.773 120.450 121.223 0.000 0.000 2.083 30 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 30 L C 2.766 179.634 176.870 -0.003 0.000 1.083 30 L CA 1.741 56.580 54.840 -0.000 0.000 0.752 30 L CB -0.792 41.266 42.059 -0.001 0.000 0.899 30 L HN 0.390 nan 8.230 nan 0.000 0.433 31 T N -0.552 114.000 114.554 -0.005 0.000 2.821 31 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 31 T C 1.876 176.570 174.700 -0.010 0.000 1.046 31 T CA 1.160 63.255 62.100 -0.008 0.000 1.139 31 T CB -0.030 68.833 68.868 -0.007 0.000 0.871 31 T HN 0.324 nan 8.240 nan 0.000 0.454 32 K N 0.738 121.134 120.400 -0.007 0.000 2.097 32 K HA 0.095 4.415 4.320 -0.001 0.000 0.205 32 K C 2.370 178.965 176.600 -0.008 0.000 1.050 32 K CA 1.046 57.328 56.287 -0.008 0.000 0.938 32 K CB -0.211 32.287 32.500 -0.004 0.000 0.718 32 K HN 0.322 nan 8.250 nan 0.000 0.442 33 M N 0.359 119.958 119.600 -0.003 0.000 2.086 33 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 33 M C 2.465 178.761 176.300 -0.007 0.000 1.067 33 M CA 1.503 56.804 55.300 0.002 0.000 1.116 33 M CB -0.279 32.327 32.600 0.009 0.000 1.348 33 M HN 0.112 nan 8.290 nan 0.000 0.407 34 R N 0.499 120.992 120.500 -0.012 0.000 2.094 34 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 34 R C 2.188 178.463 176.300 -0.041 0.000 1.137 34 R CA 2.014 58.102 56.100 -0.021 0.000 0.943 34 R CB -0.392 29.897 30.300 -0.019 0.000 0.850 34 R HN 0.378 nan 8.270 nan 0.000 0.433 35 A N 0.650 123.447 122.820 -0.039 0.000 1.873 35 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 35 A C 2.399 179.939 177.584 -0.073 0.000 1.193 35 A CA 2.062 54.069 52.037 -0.051 0.000 0.629 35 A CB -1.043 17.934 19.000 -0.037 0.000 0.826 35 A HN 0.586 nan 8.150 nan 0.000 0.447 36 A N -0.411 122.373 122.820 -0.060 0.000 1.940 36 A HA 0.140 4.459 4.320 -0.001 0.000 0.219 36 A C 2.490 179.990 177.584 -0.140 0.000 1.176 36 A CA 2.203 54.197 52.037 -0.073 0.000 0.631 36 A CB -0.975 18.007 19.000 -0.030 0.000 0.814 36 A HN 1.120 nan 8.150 nan 0.000 0.446 37 A N -0.342 122.401 122.820 -0.128 0.000 1.898 37 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 37 A C 2.172 179.475 177.584 -0.468 0.000 1.181 37 A CA 1.414 53.316 52.037 -0.225 0.000 0.620 37 A CB -0.557 18.437 19.000 -0.010 0.000 0.819 37 A HN 0.467 nan 8.150 nan 0.000 0.442 38 L N -0.722 120.342 121.223 -0.265 0.000 2.046 38 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 38 L C 2.399 179.093 176.870 -0.292 0.000 1.077 38 L CA 1.912 56.601 54.840 -0.252 0.000 0.747 38 L CB -0.492 41.485 42.059 -0.137 0.000 0.896 38 L HN 0.466 nan 8.230 nan 0.000 0.432 39 D N -0.295 119.962 120.400 -0.240 0.000 2.178 39 D HA -0.145 4.494 4.640 -0.001 0.000 0.202 39 D C 2.097 178.250 176.300 -0.245 0.000 0.974 39 D CA 1.127 55.013 54.000 -0.189 0.000 0.841 39 D CB 0.212 40.938 40.800 -0.123 0.000 0.953 39 D HN 0.259 nan 8.370 nan 0.000 0.478 40 A N 0.073 122.648 122.820 -0.409 0.000 1.969 40 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 40 A C 2.123 179.348 177.584 -0.598 0.000 1.169 40 A CA 1.432 53.197 52.037 -0.454 0.000 0.635 40 A CB -0.765 17.886 19.000 -0.581 0.000 0.810 40 A HN 0.369 nan 8.150 nan 0.000 0.445 41 Q N 0.037 119.239 119.800 -0.997 0.000 2.248 41 Q HA -0.221 4.118 4.340 -0.001 0.000 0.208 41 Q C 1.585 177.551 176.000 -0.057 0.000 0.984 41 Q CA 1.900 57.361 55.803 -0.571 0.000 0.875 41 Q CB -0.098 28.392 28.738 -0.413 0.000 0.910 41 Q HN 0.725 nan 8.270 nan 0.000 0.433 42 K N -0.339 120.013 120.400 -0.081 0.000 2.243 42 K HA 0.138 4.457 4.320 -0.001 0.000 0.201 42 K C 0.744 177.374 176.600 0.050 0.000 1.051 42 K CA 0.304 56.584 56.287 -0.011 0.000 0.970 42 K CB 0.180 32.648 32.500 -0.054 0.000 0.755 42 K HN 0.130 nan 8.250 nan 0.000 0.465 43 A N 1.501 124.377 122.820 0.094 0.000 2.366 43 A HA 0.185 4.505 4.320 -0.001 0.000 0.250 43 A C -0.094 177.501 177.584 0.019 0.000 1.099 43 A CA 0.128 52.208 52.037 0.072 0.000 0.794 43 A CB 0.303 19.358 19.000 0.093 0.000 1.056 43 A HN 0.102 nan 8.150 nan 0.000 0.499 44 T N 2.937 117.425 114.554 -0.111 0.000 2.791 44 T HA 0.519 4.868 4.350 -0.001 0.000 0.288 44 T C -2.617 171.908 174.700 -0.291 0.000 0.999 44 T CA -0.690 61.244 62.100 -0.277 0.000 0.952 44 T CB 1.121 69.886 68.868 -0.172 0.000 0.938 44 T HN 0.474 nan 8.240 nan 0.000 0.444 45 P HA 0.148 nan 4.420 nan 0.000 0.268 45 P C -1.921 175.288 177.300 -0.152 0.000 1.208 45 P CA -1.199 61.740 63.100 -0.269 0.000 0.777 45 P CB 0.211 31.709 31.700 -0.337 0.000 0.875 46 P HA -0.109 nan 4.420 nan 0.000 0.218 46 P C 0.716 177.994 177.300 -0.036 0.000 1.149 46 P CA 1.599 64.674 63.100 -0.042 0.000 0.817 46 P CB 0.000 31.691 31.700 -0.015 0.000 0.785 47 K N -0.748 119.638 120.400 -0.022 0.000 2.569 47 K HA 0.136 4.455 4.320 -0.001 0.000 0.193 47 K C 0.718 177.310 176.600 -0.015 0.000 1.026 47 K CA 0.400 56.692 56.287 0.007 0.000 1.093 47 K CB -0.153 32.385 32.500 0.063 0.000 0.849 47 K HN 0.227 nan 8.250 nan 0.000 0.509 48 L N -1.115 120.059 121.223 -0.083 0.000 3.521 48 L HA 0.138 4.478 4.340 -0.001 0.000 0.323 48 L C 1.055 177.863 176.870 -0.104 0.000 1.268 48 L CA -0.016 54.756 54.840 -0.112 0.000 1.064 48 L CB 0.464 42.381 42.059 -0.237 0.000 1.455 48 L HN 0.069 nan 8.230 nan 0.000 0.622 49 E N 0.792 120.945 120.200 -0.078 0.000 2.118 49 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 49 E C 0.971 177.546 176.600 -0.041 0.000 0.992 49 E CA 1.518 57.881 56.400 -0.062 0.000 0.804 49 E CB 0.339 30.012 29.700 -0.045 0.000 0.741 49 E HN 0.437 nan 8.360 nan 0.000 0.458 50 D N 0.704 121.087 120.400 -0.029 0.000 2.087 50 D HA -0.073 4.566 4.640 -0.001 0.000 0.203 50 D C 0.304 176.597 176.300 -0.012 0.000 0.976 50 D CA 0.762 54.754 54.000 -0.015 0.000 0.865 50 D CB -0.176 40.621 40.800 -0.005 0.000 1.005 50 D HN -0.129 nan 8.370 nan 0.000 0.449 51 K N 2.044 122.438 120.400 -0.009 0.000 2.539 51 K HA -0.056 4.263 4.320 -0.001 0.000 0.271 51 K C 0.425 177.025 176.600 0.001 0.000 1.004 51 K CA 0.157 56.445 56.287 0.001 0.000 1.117 51 K CB -0.349 32.150 32.500 -0.002 0.000 0.815 51 K HN 0.290 nan 8.250 nan 0.000 0.481 52 S N 3.048 118.760 115.700 0.020 0.000 2.560 52 S HA 0.035 4.504 4.470 -0.001 0.000 0.276 52 S C -1.535 173.088 174.600 0.037 0.000 1.350 52 S CA -0.993 57.224 58.200 0.029 0.000 1.024 52 S CB 0.492 63.719 63.200 0.044 0.000 0.864 52 S HN 0.319 nan 8.310 nan 0.000 0.536 53 P HA -0.063 nan 4.420 nan 0.000 0.216 53 P C 0.667 178.020 177.300 0.090 0.000 1.150 53 P CA 1.113 64.227 63.100 0.024 0.000 0.837 53 P CB 0.019 31.728 31.700 0.016 0.000 0.786 54 D N -1.115 119.395 120.400 0.185 0.000 2.336 54 D HA 0.030 4.669 4.640 -0.001 0.000 0.228 54 D C 0.208 176.744 176.300 0.394 0.000 1.120 54 D CA 0.165 54.416 54.000 0.418 0.000 0.839 54 D CB -0.303 40.685 40.800 0.313 0.000 0.932 54 D HN 0.009 nan 8.370 nan 0.000 0.509 55 S N 0.603 116.453 115.700 0.251 0.000 2.560 55 S HA 0.045 4.514 4.470 -0.001 0.000 0.284 55 S C -1.500 173.265 174.600 0.274 0.000 1.327 55 S CA -0.954 57.358 58.200 0.186 0.000 1.055 55 S CB 1.455 64.713 63.200 0.096 0.000 0.868 55 S HN -0.076 nan 8.310 nan 0.000 0.506 56 P HA -0.048 nan 4.420 nan 0.000 0.219 56 P C 0.849 178.263 177.300 0.189 0.000 1.146 56 P CA 1.021 64.210 63.100 0.149 0.000 0.808 56 P CB 0.149 31.890 31.700 0.068 0.000 0.779 57 E N -1.578 118.707 120.200 0.141 0.000 2.046 57 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 57 E C 1.971 178.534 176.600 -0.063 0.000 0.982 57 E CA 1.163 57.608 56.400 0.073 0.000 0.800 57 E CB -0.709 29.015 29.700 0.041 0.000 0.756 57 E HN 0.082 nan 8.360 nan 0.000 0.449 58 M N -0.900 118.705 119.600 0.009 0.000 2.080 58 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 58 M C 1.829 178.191 176.300 0.104 0.000 1.068 58 M CA 1.446 56.747 55.300 0.002 0.000 1.109 58 M CB -1.255 31.334 32.600 -0.018 0.000 1.342 58 M HN 0.243 nan 8.290 nan 0.000 0.405 59 W N 0.871 122.206 121.300 0.058 0.000 2.374 59 W HA -0.217 4.441 4.660 -0.002 0.000 0.288 59 W C 2.199 178.782 176.519 0.106 0.000 1.218 59 W CA 1.655 59.049 57.345 0.082 0.000 1.245 59 W CB -0.814 28.673 29.460 0.045 0.000 1.126 59 W HN 0.343 nan 8.180 nan 0.000 0.545 60 D N -0.930 119.647 120.400 0.295 0.000 2.183 60 D HA -0.212 4.427 4.640 -0.001 0.000 0.203 60 D C 1.888 178.317 176.300 0.215 0.000 0.969 60 D CA 0.997 55.155 54.000 0.263 0.000 0.842 60 D CB -0.454 40.531 40.800 0.309 0.000 0.957 60 D HN 0.087 nan 8.370 nan 0.000 0.484 61 F N 1.275 121.178 119.950 -0.077 0.000 2.102 61 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 61 F C 2.188 177.969 175.800 -0.033 0.000 1.105 61 F CA 1.451 59.352 58.000 -0.164 0.000 1.239 61 F CB -0.098 38.702 39.000 -0.333 0.000 0.991 61 F HN -0.160 nan 8.300 nan 0.000 0.474 62 R N -0.967 119.525 120.500 -0.013 0.000 2.090 62 R HA -0.157 4.183 4.340 -0.001 0.000 0.228 62 R C 2.423 178.731 176.300 0.014 0.000 1.110 62 R CA 1.216 57.304 56.100 -0.020 0.000 0.973 62 R CB -0.996 29.299 30.300 -0.010 0.000 0.869 62 R HN 0.477 nan 8.270 nan 0.000 0.440 63 H N 0.394 119.457 119.070 -0.013 0.000 2.423 63 H HA -0.052 4.503 4.556 -0.001 0.000 0.297 63 H C 1.855 177.149 175.328 -0.057 0.000 1.075 63 H CA 1.500 57.560 56.048 0.020 0.000 1.342 63 H CB 0.079 29.895 29.762 0.090 0.000 1.395 63 H HN 0.279 nan 8.280 nan 0.000 0.530 64 G N 0.032 108.736 108.800 -0.161 0.000 2.469 64 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 64 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 64 G C 1.522 176.180 174.900 -0.404 0.000 1.136 64 G CA 0.699 45.602 45.100 -0.328 0.000 0.759 64 G HN 0.400 nan 8.290 nan 0.000 0.562 65 F N 1.106 120.898 119.950 -0.264 0.000 2.259 65 F HA 0.023 4.550 4.527 -0.001 0.000 0.298 65 F C 2.412 178.093 175.800 -0.198 0.000 1.088 65 F CA 0.834 58.697 58.000 -0.230 0.000 1.358 65 F CB 0.108 38.956 39.000 -0.253 0.000 1.040 65 F HN 0.064 nan 8.300 nan 0.000 0.505 66 D N 0.568 120.922 120.400 -0.076 0.000 2.218 66 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 66 D C 2.270 178.480 176.300 -0.150 0.000 0.976 66 D CA 1.208 55.134 54.000 -0.122 0.000 0.853 66 D CB -0.178 40.510 40.800 -0.187 0.000 0.939 66 D HN 0.330 nan 8.370 nan 0.000 0.481 67 I N 0.266 120.706 120.570 -0.216 0.000 2.406 67 I HA -0.187 3.982 4.170 -0.001 0.000 0.249 67 I C 2.337 178.402 176.117 -0.087 0.000 1.122 67 I CA 0.284 61.490 61.300 -0.156 0.000 1.431 67 I CB 0.015 37.914 38.000 -0.167 0.000 1.087 67 I HN -0.050 nan 8.210 nan 0.000 0.424 68 L N 0.275 121.454 121.223 -0.073 0.000 2.056 68 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 68 L C 2.371 179.236 176.870 -0.008 0.000 1.078 68 L CA 1.607 56.430 54.840 -0.029 0.000 0.749 68 L CB -0.259 41.810 42.059 0.018 0.000 0.901 68 L HN -0.051 nan 8.230 nan 0.000 0.433 69 V N -1.173 118.741 119.914 -0.001 0.000 2.427 69 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 69 V C 2.724 178.808 176.094 -0.017 0.000 1.051 69 V CA 1.646 63.942 62.300 -0.007 0.000 1.048 69 V CB -0.495 31.321 31.823 -0.012 0.000 0.666 69 V HN 0.803 nan 8.190 nan 0.000 0.456 70 C N -0.187 119.097 119.300 -0.027 0.000 2.432 70 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 70 C C 2.728 177.707 174.990 -0.019 0.000 1.249 70 C CA 1.522 60.526 59.018 -0.024 0.000 1.725 70 C CB -0.940 26.781 27.740 -0.031 0.000 2.028 70 C HN 0.624 nan 8.230 nan 0.000 0.477 71 Q N 0.164 119.950 119.800 -0.023 0.000 2.061 71 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 71 Q C 2.228 178.220 176.000 -0.012 0.000 0.984 71 Q CA 2.113 57.905 55.803 -0.018 0.000 0.846 71 Q CB -0.246 28.478 28.738 -0.023 0.000 0.902 71 Q HN 0.758 nan 8.270 nan 0.000 0.421 72 I N 1.067 121.631 120.570 -0.010 0.000 2.163 72 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 72 I C 1.647 177.759 176.117 -0.007 0.000 1.085 72 I CA 1.112 62.408 61.300 -0.006 0.000 1.347 72 I CB -0.290 37.708 38.000 -0.003 0.000 1.044 72 I HN 0.170 nan 8.210 nan 0.000 0.408 73 D N 0.741 121.136 120.400 -0.009 0.000 2.178 73 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 73 D C 1.731 178.027 176.300 -0.006 0.000 0.980 73 D CA 1.169 55.164 54.000 -0.008 0.000 0.842 73 D CB -0.329 40.466 40.800 -0.008 0.000 0.948 73 D HN 0.320 nan 8.370 nan 0.000 0.472 74 D N 0.293 120.689 120.400 -0.007 0.000 2.144 74 D HA -0.059 4.581 4.640 -0.001 0.000 0.200 74 D C 2.019 178.316 176.300 -0.005 0.000 0.978 74 D CA 1.050 55.046 54.000 -0.005 0.000 0.833 74 D CB -0.248 40.549 40.800 -0.006 0.000 0.961 74 D HN 0.129 nan 8.370 nan 0.000 0.470 75 A N 0.891 123.708 122.820 -0.005 0.000 1.933 75 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 75 A C 2.110 179.692 177.584 -0.003 0.000 1.175 75 A CA 0.786 52.821 52.037 -0.004 0.000 0.628 75 A CB -0.480 18.518 19.000 -0.003 0.000 0.814 75 A HN 0.143 nan 8.150 nan 0.000 0.444 76 L N 0.010 121.231 121.223 -0.004 0.000 2.093 76 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 76 L C 2.439 179.307 176.870 -0.003 0.000 1.085 76 L CA 2.315 57.153 54.840 -0.003 0.000 0.755 76 L CB -1.214 40.842 42.059 -0.004 0.000 0.904 76 L HN 0.600 nan 8.230 nan 0.000 0.435 77 K N 0.287 120.686 120.400 -0.003 0.000 2.032 77 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 77 K C 2.226 178.825 176.600 -0.002 0.000 1.048 77 K CA 1.303 57.588 56.287 -0.003 0.000 0.927 77 K CB -0.051 32.447 32.500 -0.003 0.000 0.712 77 K HN 0.223 nan 8.250 nan 0.000 0.441 78 L N 0.463 121.684 121.223 -0.002 0.000 2.056 78 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 78 L C 2.713 179.583 176.870 -0.001 0.000 1.078 78 L CA 1.215 56.054 54.840 -0.002 0.000 0.749 78 L CB -0.566 41.492 42.059 -0.002 0.000 0.901 78 L HN 0.319 nan 8.230 nan 0.000 0.433 79 A N 0.221 123.040 122.820 -0.002 0.000 1.933 79 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 79 A C 1.980 179.563 177.584 -0.001 0.000 1.175 79 A CA 2.077 54.114 52.037 -0.001 0.000 0.628 79 A CB -0.869 18.130 19.000 -0.001 0.000 0.814 79 A HN 0.533 nan 8.150 nan 0.000 0.444 80 N N -0.519 118.180 118.700 -0.002 0.000 2.364 80 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 80 N C 1.080 176.589 175.510 -0.001 0.000 1.022 80 N CA 1.064 54.113 53.050 -0.002 0.000 0.883 80 N CB -0.093 38.393 38.487 -0.002 0.000 0.965 80 N HN 0.626 nan 8.380 nan 0.000 0.438 81 E N -0.498 119.701 120.200 -0.001 0.000 2.465 81 E HA 0.093 4.442 4.350 -0.001 0.000 0.191 81 E C 1.001 177.601 176.600 -0.001 0.000 1.053 81 E CA 0.019 56.418 56.400 -0.001 0.000 0.869 81 E CB 0.423 30.122 29.700 -0.001 0.000 0.977 81 E HN 0.398 nan 8.360 nan 0.000 0.483 82 G N 2.233 111.033 108.800 -0.001 0.000 2.179 82 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 82 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 82 G C 0.205 175.105 174.900 -0.000 0.000 0.977 82 G CA 0.085 45.185 45.100 -0.001 0.000 0.641 82 G HN 0.228 nan 8.290 nan 0.000 0.533 83 K N 1.331 121.731 120.400 -0.001 0.000 2.111 83 K HA 0.442 4.761 4.320 -0.001 0.000 0.249 83 K C 1.531 178.131 176.600 -0.000 0.000 1.157 83 K CA -0.103 56.184 56.287 -0.000 0.000 1.048 83 K CB 1.233 33.733 32.500 -0.001 0.000 1.498 83 K HN 0.141 nan 8.250 nan 0.000 0.344 84 V N 1.915 121.829 119.914 -0.000 0.000 2.427 84 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 84 V C 2.102 178.196 176.094 0.000 0.000 1.051 84 V CA 1.431 63.731 62.300 0.000 0.000 1.048 84 V CB -0.324 31.499 31.823 0.000 0.000 0.666 84 V HN 0.602 nan 8.190 nan 0.000 0.456 85 K N 1.082 121.482 120.400 0.000 0.000 2.057 85 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 85 K C 2.058 178.658 176.600 0.000 0.000 1.050 85 K CA 1.856 58.143 56.287 0.000 0.000 0.935 85 K CB -0.305 32.195 32.500 0.000 0.000 0.715 85 K HN 0.819 nan 8.250 nan 0.000 0.439 86 E N 0.413 120.613 120.200 -0.000 0.000 2.435 86 E HA 0.063 4.413 4.350 -0.001 0.000 0.195 86 E C 1.785 178.385 176.600 -0.001 0.000 1.029 86 E CA 0.583 56.982 56.400 -0.001 0.000 0.865 86 E CB 0.015 29.715 29.700 -0.001 0.000 0.833 86 E HN 0.149 nan 8.360 nan 0.000 0.510 87 A N 1.322 124.141 122.820 -0.001 0.000 1.968 87 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 87 A C 2.138 179.722 177.584 -0.000 0.000 1.169 87 A CA 1.122 53.159 52.037 -0.001 0.000 0.638 87 A CB -0.280 18.720 19.000 -0.001 0.000 0.812 87 A HN 0.224 nan 8.150 nan 0.000 0.446 88 Q N -0.607 119.193 119.800 0.000 0.000 2.083 88 Q HA -0.034 4.305 4.340 -0.001 0.000 0.198 88 Q C 2.445 178.445 176.000 0.001 0.000 0.969 88 Q CA 1.250 57.054 55.803 0.001 0.000 0.838 88 Q CB -0.343 28.395 28.738 0.002 0.000 0.900 88 Q HN 0.667 nan 8.270 nan 0.000 0.436 89 A N 1.119 123.939 122.820 0.000 0.000 1.883 89 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 89 A C 2.303 179.886 177.584 -0.002 0.000 1.186 89 A CA 1.723 53.759 52.037 -0.000 0.000 0.624 89 A CB -0.986 18.013 19.000 -0.001 0.000 0.822 89 A HN 0.419 nan 8.150 nan 0.000 0.444 90 A N -0.168 122.650 122.820 -0.002 0.000 1.948 90 A HA 0.078 4.397 4.320 -0.001 0.000 0.220 90 A C 2.497 180.079 177.584 -0.004 0.000 1.177 90 A CA 2.334 54.369 52.037 -0.004 0.000 0.636 90 A CB -1.046 17.952 19.000 -0.004 0.000 0.815 90 A HN 1.123 nan 8.150 nan 0.000 0.449 91 A N -0.493 122.326 122.820 -0.002 0.000 1.865 91 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 91 A C 1.990 179.574 177.584 -0.001 0.000 1.191 91 A CA 1.797 53.833 52.037 -0.000 0.000 0.623 91 A CB -0.508 18.493 19.000 0.002 0.000 0.826 91 A HN 0.456 nan 8.150 nan 0.000 0.444 92 E N -0.011 120.189 120.200 0.000 0.000 2.038 92 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 92 E C 2.106 178.704 176.600 -0.004 0.000 1.000 92 E CA 1.592 57.992 56.400 0.000 0.000 0.803 92 E CB -0.597 29.104 29.700 0.001 0.000 0.750 92 E HN 0.777 nan 8.360 nan 0.000 0.448 93 Q N 0.182 119.978 119.800 -0.006 0.000 2.389 93 Q HA -0.148 4.192 4.340 -0.001 0.000 0.213 93 Q C 2.236 178.226 176.000 -0.016 0.000 0.989 93 Q CA 0.679 56.476 55.803 -0.010 0.000 0.891 93 Q CB -0.253 28.480 28.738 -0.009 0.000 0.923 93 Q HN 0.283 nan 8.270 nan 0.000 0.455 94 L N -0.006 121.207 121.223 -0.015 0.000 2.201 94 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 94 L C 2.088 178.937 176.870 -0.034 0.000 1.105 94 L CA 0.962 55.788 54.840 -0.024 0.000 0.775 94 L CB -0.251 41.799 42.059 -0.015 0.000 0.913 94 L HN 0.104 nan 8.230 nan 0.000 0.440 95 K N -0.408 119.978 120.400 -0.022 0.000 2.160 95 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 95 K C 2.066 178.641 176.600 -0.042 0.000 1.047 95 K CA 1.786 58.059 56.287 -0.024 0.000 0.930 95 K CB -0.262 32.237 32.500 -0.003 0.000 0.720 95 K HN 0.254 nan 8.250 nan 0.000 0.450 96 T N 0.449 114.981 114.554 -0.037 0.000 2.635 96 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 96 T C 1.815 176.473 174.700 -0.069 0.000 1.040 96 T CA 2.041 64.116 62.100 -0.041 0.000 1.156 96 T CB -0.412 68.437 68.868 -0.031 0.000 0.863 96 T HN 0.347 nan 8.240 nan 0.000 0.430 97 T N 1.586 116.091 114.554 -0.083 0.000 2.674 97 T HA -0.145 4.205 4.350 -0.001 0.000 0.265 97 T C 2.335 176.918 174.700 -0.194 0.000 1.039 97 T CA 1.448 63.476 62.100 -0.120 0.000 1.150 97 T CB -0.945 67.856 68.868 -0.113 0.000 0.864 97 T HN 0.478 nan 8.240 nan 0.000 0.427 98 C N 2.118 121.293 119.300 -0.208 0.000 2.359 98 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 98 C C 2.668 177.352 174.990 -0.510 0.000 1.192 98 C CA 0.967 59.757 59.018 -0.380 0.000 1.759 98 C CB -1.712 25.901 27.740 -0.211 0.000 2.038 98 C HN 0.654 nan 8.230 nan 0.000 0.448 99 N N 1.441 120.018 118.700 -0.204 0.000 2.018 99 N HA -0.183 4.557 4.740 -0.001 0.000 0.196 99 N C 1.994 177.457 175.510 -0.078 0.000 1.043 99 N CA 1.422 54.435 53.050 -0.062 0.000 0.856 99 N CB -0.398 38.084 38.487 -0.008 0.000 1.042 99 N HN 0.565 nan 8.380 nan 0.000 0.423 100 A N 1.049 123.810 122.820 -0.097 0.000 1.896 100 A HA -0.313 4.006 4.320 -0.001 0.000 0.220 100 A C 2.605 180.129 177.584 -0.101 0.000 1.206 100 A CA 1.965 53.950 52.037 -0.086 0.000 0.647 100 A CB -1.461 17.491 19.000 -0.080 0.000 0.828 100 A HN 0.634 nan 8.150 nan 0.000 0.455 101 C N -1.294 117.919 119.300 -0.145 0.000 2.450 101 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 101 C C 2.482 177.494 174.990 0.036 0.000 1.335 101 C CA 1.101 60.072 59.018 -0.078 0.000 1.749 101 C CB -1.752 25.885 27.740 -0.172 0.000 1.963 101 C HN 0.726 nan 8.230 nan 0.000 0.501 102 H N 0.317 119.382 119.070 -0.009 0.000 2.357 102 H HA -0.141 4.414 4.556 -0.001 0.000 0.301 102 H C 2.402 177.717 175.328 -0.022 0.000 1.082 102 H CA 1.749 57.805 56.048 0.014 0.000 1.342 102 H CB -0.068 29.701 29.762 0.012 0.000 1.389 102 H HN 0.703 nan 8.280 nan 0.000 0.511 103 Q N 0.881 120.721 119.800 0.067 0.000 2.435 103 Q HA -0.036 4.304 4.340 -0.001 0.000 0.207 103 Q C 1.405 177.343 176.000 -0.104 0.000 0.956 103 Q CA 0.892 56.689 55.803 -0.010 0.000 0.917 103 Q CB 0.193 28.921 28.738 -0.018 0.000 0.997 103 Q HN 0.357 nan 8.270 nan 0.000 0.497 104 K N -0.445 119.816 120.400 -0.231 0.000 2.214 104 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 104 K C 0.676 176.910 176.600 -0.610 0.000 1.049 104 K CA 0.758 56.719 56.287 -0.542 0.000 0.978 104 K CB 0.432 32.370 32.500 -0.938 0.000 0.842 104 K HN 0.251 nan 8.250 nan 0.000 0.474 105 Y N -0.228 120.131 120.300 0.099 0.000 2.432 105 Y HA 0.226 4.775 4.550 -0.001 0.000 0.252 105 Y C 1.041 176.996 175.900 0.091 0.000 1.097 105 Y CA -0.777 57.383 58.100 0.100 0.000 1.250 105 Y CB 0.688 39.242 38.460 0.158 0.000 1.245 105 Y HN -0.135 nan 8.280 nan 0.000 0.522 106 R N 0.000 120.623 120.500 0.206 0.000 2.786 106 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 106 R CA 0.000 56.178 56.100 0.130 0.000 0.921 106 R CB 0.000 30.345 30.300 0.075 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535