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 3c63_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMKAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N -0.120 120.287 120.400 0.013 0.000 2.423 2 D HA 0.433 5.074 4.640 0.002 0.000 0.255 2 D C 1.157 177.480 176.300 0.038 0.000 1.174 2 D CA -0.435 53.578 54.000 0.022 0.000 1.008 2 D CB 0.335 41.150 40.800 0.024 0.000 1.101 2 D HN 0.566 nan 8.370 nan 0.000 0.516 3 L N -0.269 120.990 121.223 0.061 0.000 1.990 3 L HA -0.193 4.149 4.340 0.002 0.000 0.213 3 L C 2.066 179.001 176.870 0.108 0.000 1.072 3 L CA 1.989 56.893 54.840 0.107 0.000 0.755 3 L CB -0.976 41.178 42.059 0.159 0.000 0.889 3 L HN 0.684 nan 8.230 nan 0.000 0.432 4 E N -0.501 119.749 120.200 0.083 0.000 2.085 4 E HA -0.264 4.087 4.350 0.002 0.000 0.194 4 E C 1.785 178.420 176.600 0.058 0.000 0.994 4 E CA 1.849 58.290 56.400 0.069 0.000 0.801 4 E CB -0.247 29.481 29.700 0.046 0.000 0.743 4 E HN 0.603 nan 8.360 nan 0.000 0.453 5 D N 0.428 120.854 120.400 0.045 0.000 2.144 5 D HA -0.119 4.522 4.640 0.002 0.000 0.200 5 D C 1.692 178.015 176.300 0.039 0.000 0.978 5 D CA 0.593 54.614 54.000 0.035 0.000 0.833 5 D CB -0.287 40.527 40.800 0.023 0.000 0.961 5 D HN 0.210 nan 8.370 nan 0.000 0.470 6 N N 0.341 119.067 118.700 0.044 0.000 2.244 6 N HA -0.081 4.660 4.740 0.002 0.000 0.183 6 N C 1.837 177.391 175.510 0.072 0.000 1.016 6 N CA 0.578 53.653 53.050 0.043 0.000 0.866 6 N CB -0.085 38.417 38.487 0.026 0.000 0.980 6 N HN 0.207 nan 8.380 nan 0.000 0.430 7 M N 0.926 120.586 119.600 0.099 0.000 2.132 7 M HA -0.042 4.439 4.480 0.002 0.000 0.263 7 M C 1.692 178.044 176.300 0.087 0.000 1.065 7 M CA 1.097 56.471 55.300 0.124 0.000 1.122 7 M CB -0.793 31.895 32.600 0.146 0.000 1.365 7 M HN 0.033 nan 8.290 nan 0.000 0.411 8 E N -0.152 120.086 120.200 0.062 0.000 2.110 8 E HA -0.109 4.243 4.350 0.002 0.000 0.193 8 E C 2.012 178.637 176.600 0.041 0.000 0.988 8 E CA 1.401 57.829 56.400 0.046 0.000 0.804 8 E CB -0.486 29.233 29.700 0.033 0.000 0.745 8 E HN 0.456 nan 8.360 nan 0.000 0.458 9 T N 1.762 116.339 114.554 0.039 0.000 2.788 9 T HA -0.079 4.273 4.350 0.002 0.000 0.268 9 T C 2.125 176.846 174.700 0.035 0.000 1.044 9 T CA 0.708 62.826 62.100 0.030 0.000 1.139 9 T CB -0.167 68.716 68.868 0.024 0.000 0.867 9 T HN 0.083 nan 8.240 nan 0.000 0.454 10 L N 0.927 122.180 121.223 0.049 0.000 2.017 10 L HA -0.106 4.235 4.340 0.002 0.000 0.208 10 L C 2.625 179.522 176.870 0.046 0.000 1.073 10 L CA 1.189 56.060 54.840 0.052 0.000 0.745 10 L CB -0.515 41.590 42.059 0.077 0.000 0.894 10 L HN 0.226 nan 8.230 nan 0.000 0.432 11 N N -0.053 118.679 118.700 0.053 0.000 2.084 11 N HA -0.198 4.543 4.740 0.002 0.000 0.190 11 N C 1.489 177.018 175.510 0.032 0.000 1.030 11 N CA 1.427 54.505 53.050 0.047 0.000 0.849 11 N CB -0.031 38.489 38.487 0.054 0.000 1.012 11 N HN 0.182 nan 8.380 nan 0.000 0.423 12 D N -0.232 120.184 120.400 0.028 0.000 2.123 12 D HA -0.109 4.532 4.640 0.002 0.000 0.196 12 D C 1.361 177.671 176.300 0.016 0.000 0.992 12 D CA 1.084 55.096 54.000 0.020 0.000 0.833 12 D CB -0.580 40.230 40.800 0.017 0.000 0.954 12 D HN 0.399 nan 8.370 nan 0.000 0.455 13 N N -0.163 118.547 118.700 0.017 0.000 2.331 13 N HA -0.062 4.679 4.740 0.002 0.000 0.180 13 N C 1.542 177.059 175.510 0.011 0.000 1.019 13 N CA 0.065 53.123 53.050 0.012 0.000 0.881 13 N CB -0.015 38.478 38.487 0.010 0.000 0.972 13 N HN 0.007 nan 8.380 nan 0.000 0.435 14 L N 1.399 122.631 121.223 0.015 0.000 2.093 14 L HA -0.067 4.274 4.340 0.002 0.000 0.208 14 L C 1.604 178.480 176.870 0.010 0.000 1.085 14 L CA 1.709 56.557 54.840 0.012 0.000 0.755 14 L CB -0.277 41.792 42.059 0.016 0.000 0.904 14 L HN 0.033 nan 8.230 nan 0.000 0.435 15 K N -1.517 118.890 120.400 0.012 0.000 2.057 15 K HA -0.103 4.218 4.320 0.002 0.000 0.206 15 K C 1.959 178.563 176.600 0.007 0.000 1.050 15 K CA 1.368 57.661 56.287 0.010 0.000 0.935 15 K CB -0.306 32.201 32.500 0.011 0.000 0.715 15 K HN 0.181 nan 8.250 nan 0.000 0.439 16 V N 1.988 121.906 119.914 0.006 0.000 2.287 16 V HA -0.265 3.856 4.120 0.002 0.000 0.248 16 V C 2.178 178.273 176.094 0.002 0.000 1.053 16 V CA 1.716 64.018 62.300 0.004 0.000 1.027 16 V CB -0.400 31.425 31.823 0.003 0.000 0.646 16 V HN 0.288 nan 8.190 nan 0.000 0.447 17 I N -0.199 120.372 120.570 0.002 0.000 2.286 17 I HA -0.264 3.908 4.170 0.002 0.000 0.248 17 I C 2.512 178.629 176.117 0.001 0.000 1.115 17 I CA 1.656 62.956 61.300 0.000 0.000 1.392 17 I CB -0.434 37.566 38.000 -0.000 0.000 1.065 17 I HN 0.418 nan 8.210 nan 0.000 0.418 18 E N 0.832 121.033 120.200 0.002 0.000 2.110 18 E HA -0.214 4.138 4.350 0.002 0.000 0.193 18 E C 1.925 178.526 176.600 0.002 0.000 0.988 18 E CA 1.051 57.453 56.400 0.002 0.000 0.804 18 E CB -0.007 29.695 29.700 0.004 0.000 0.745 18 E HN 0.456 nan 8.360 nan 0.000 0.458 19 K N 0.396 120.797 120.400 0.002 0.000 2.400 19 K HA 0.172 4.494 4.320 0.002 0.000 0.194 19 K C 0.514 177.114 176.600 0.000 0.000 1.033 19 K CA -0.084 56.204 56.287 0.001 0.000 1.021 19 K CB 0.515 33.016 32.500 0.002 0.000 0.808 19 K HN -0.010 nan 8.250 nan 0.000 0.505 20 A N 2.401 125.220 122.820 -0.000 0.000 2.520 20 A HA -0.026 4.295 4.320 0.002 0.000 0.235 20 A C 0.315 177.898 177.584 -0.002 0.000 1.065 20 A CA 0.356 52.392 52.037 -0.002 0.000 0.764 20 A CB 0.091 19.089 19.000 -0.003 0.000 1.002 20 A HN 0.396 nan 8.150 nan 0.000 0.502 21 D N -0.886 119.512 120.400 -0.002 0.000 2.500 21 D HA 0.122 4.763 4.640 0.002 0.000 0.218 21 D C -0.062 176.236 176.300 -0.003 0.000 1.140 21 D CA 0.298 54.297 54.000 -0.002 0.000 0.830 21 D CB -0.115 40.684 40.800 -0.002 0.000 1.055 21 D HN 0.647 nan 8.370 nan 0.000 0.512 22 N N -1.170 117.528 118.700 -0.004 0.000 2.357 22 N HA 0.537 5.279 4.740 0.002 0.000 0.284 22 N C 0.590 176.096 175.510 -0.006 0.000 1.236 22 N CA -0.589 52.458 53.050 -0.005 0.000 0.774 22 N CB 1.757 40.242 38.487 -0.005 0.000 1.534 22 N HN -0.105 nan 8.380 nan 0.000 0.478 23 A N 0.825 123.641 122.820 -0.008 0.000 1.933 23 A HA 0.000 4.322 4.320 0.002 0.000 0.218 23 A C 2.145 179.721 177.584 -0.013 0.000 1.175 23 A CA 1.893 53.924 52.037 -0.011 0.000 0.628 23 A CB -1.482 17.512 19.000 -0.011 0.000 0.814 23 A HN 0.882 nan 8.150 nan 0.000 0.444 24 A N -0.479 122.334 122.820 -0.012 0.000 1.908 24 A HA -0.258 4.063 4.320 0.002 0.000 0.218 24 A C 2.122 179.699 177.584 -0.013 0.000 1.181 24 A CA 1.785 53.815 52.037 -0.013 0.000 0.627 24 A CB -0.615 18.378 19.000 -0.010 0.000 0.818 24 A HN 0.676 nan 8.150 nan 0.000 0.445 25 Q N -0.619 119.175 119.800 -0.010 0.000 2.050 25 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 25 Q C 2.162 178.156 176.000 -0.010 0.000 0.980 25 Q CA 1.664 57.462 55.803 -0.008 0.000 0.840 25 Q CB -0.399 28.335 28.738 -0.006 0.000 0.898 25 Q HN 0.494 nan 8.270 nan 0.000 0.424 26 V N 1.347 121.254 119.914 -0.011 0.000 2.343 26 V HA -0.275 3.846 4.120 0.002 0.000 0.247 26 V C 2.036 178.118 176.094 -0.019 0.000 1.051 26 V CA 1.870 64.162 62.300 -0.013 0.000 1.036 26 V CB -0.454 31.362 31.823 -0.012 0.000 0.654 26 V HN 0.298 nan 8.190 nan 0.000 0.451 27 K N 0.086 120.472 120.400 -0.024 0.000 2.009 27 K HA -0.263 4.058 4.320 0.002 0.000 0.210 27 K C 2.007 178.589 176.600 -0.029 0.000 1.049 27 K CA 2.123 58.390 56.287 -0.033 0.000 0.929 27 K CB -0.408 32.071 32.500 -0.035 0.000 0.714 27 K HN 0.495 nan 8.250 nan 0.000 0.440 28 D N 0.337 120.724 120.400 -0.021 0.000 2.123 28 D HA -0.155 4.487 4.640 0.002 0.000 0.196 28 D C 1.763 178.055 176.300 -0.014 0.000 0.992 28 D CA 1.493 55.483 54.000 -0.017 0.000 0.833 28 D CB -0.007 40.785 40.800 -0.012 0.000 0.954 28 D HN 0.227 nan 8.370 nan 0.000 0.455 29 A N 0.039 122.852 122.820 -0.012 0.000 1.877 29 A HA -0.096 4.225 4.320 0.002 0.000 0.216 29 A C 2.420 179.999 177.584 -0.008 0.000 1.186 29 A CA 1.262 53.295 52.037 -0.007 0.000 0.620 29 A CB -0.897 18.100 19.000 -0.005 0.000 0.822 29 A HN 0.373 nan 8.150 nan 0.000 0.443 30 L N -0.790 120.425 121.223 -0.014 0.000 2.141 30 L HA -0.143 4.198 4.340 0.002 0.000 0.209 30 L C 2.741 179.601 176.870 -0.017 0.000 1.094 30 L CA 1.579 56.409 54.840 -0.016 0.000 0.763 30 L CB -0.910 41.132 42.059 -0.028 0.000 0.908 30 L HN 0.330 nan 8.230 nan 0.000 0.437 31 T N -0.212 114.329 114.554 -0.023 0.000 2.684 31 T HA -0.200 4.152 4.350 0.002 0.000 0.267 31 T C 1.922 176.614 174.700 -0.013 0.000 1.036 31 T CA 1.401 63.488 62.100 -0.022 0.000 1.148 31 T CB -0.083 68.771 68.868 -0.024 0.000 0.863 31 T HN 0.306 nan 8.240 nan 0.000 0.436 32 K N 0.516 120.910 120.400 -0.009 0.000 2.097 32 K HA 0.094 4.415 4.320 0.002 0.000 0.205 32 K C 2.377 178.977 176.600 -0.000 0.000 1.050 32 K CA 1.079 57.363 56.287 -0.005 0.000 0.938 32 K CB -0.200 32.298 32.500 -0.002 0.000 0.718 32 K HN 0.339 nan 8.250 nan 0.000 0.442 33 M N 0.859 120.461 119.600 0.003 0.000 2.175 33 M HA -0.149 4.332 4.480 0.002 0.000 0.264 33 M C 2.334 178.640 176.300 0.010 0.000 1.063 33 M CA 1.334 56.641 55.300 0.012 0.000 1.119 33 M CB -0.123 32.486 32.600 0.014 0.000 1.377 33 M HN 0.010 nan 8.290 nan 0.000 0.415 34 K N 0.883 121.286 120.400 0.004 0.000 2.026 34 K HA -0.146 4.176 4.320 0.002 0.000 0.208 34 K C 1.930 178.524 176.600 -0.011 0.000 1.048 34 K CA 1.743 58.033 56.287 0.004 0.000 0.929 34 K CB -0.187 32.317 32.500 0.006 0.000 0.713 34 K HN 0.296 nan 8.250 nan 0.000 0.439 35 A N 1.014 123.826 122.820 -0.014 0.000 1.908 35 A HA -0.121 4.201 4.320 0.002 0.000 0.218 35 A C 2.340 179.904 177.584 -0.034 0.000 1.181 35 A CA 2.126 54.149 52.037 -0.023 0.000 0.627 35 A CB -0.643 18.347 19.000 -0.018 0.000 0.818 35 A HN 0.469 nan 8.150 nan 0.000 0.445 36 A N -0.251 122.556 122.820 -0.021 0.000 1.898 36 A HA 0.213 4.534 4.320 0.002 0.000 0.216 36 A C 2.512 180.067 177.584 -0.050 0.000 1.181 36 A CA 1.963 53.988 52.037 -0.021 0.000 0.620 36 A CB -1.010 17.995 19.000 0.008 0.000 0.819 36 A HN 1.030 nan 8.150 nan 0.000 0.442 37 A N -0.041 122.758 122.820 -0.035 0.000 1.877 37 A HA -0.068 4.254 4.320 0.002 0.000 0.216 37 A C 2.160 179.595 177.584 -0.249 0.000 1.186 37 A CA 1.552 53.550 52.037 -0.064 0.000 0.620 37 A CB -0.652 18.370 19.000 0.036 0.000 0.822 37 A HN 0.470 nan 8.150 nan 0.000 0.443 38 L N -0.858 120.271 121.223 -0.157 0.000 2.093 38 L HA -0.175 4.166 4.340 0.002 0.000 0.208 38 L C 2.328 179.078 176.870 -0.201 0.000 1.085 38 L CA 1.764 56.499 54.840 -0.176 0.000 0.755 38 L CB -0.664 41.339 42.059 -0.094 0.000 0.904 38 L HN 0.406 nan 8.230 nan 0.000 0.435 39 D N 0.167 120.474 120.400 -0.154 0.000 2.178 39 D HA -0.131 4.510 4.640 0.002 0.000 0.202 39 D C 2.149 178.347 176.300 -0.170 0.000 0.974 39 D CA 1.155 55.080 54.000 -0.125 0.000 0.841 39 D CB 0.213 40.969 40.800 -0.073 0.000 0.953 39 D HN 0.230 nan 8.370 nan 0.000 0.478 40 A N 0.014 122.677 122.820 -0.261 0.000 2.015 40 A HA -0.173 4.149 4.320 0.002 0.000 0.219 40 A C 2.045 179.338 177.584 -0.486 0.000 1.163 40 A CA 1.089 52.938 52.037 -0.313 0.000 0.646 40 A CB -0.539 18.269 19.000 -0.320 0.000 0.806 40 A HN 0.299 nan 8.150 nan 0.000 0.448 41 Q N -0.016 119.373 119.800 -0.685 0.000 2.234 41 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 41 Q C 1.796 177.710 176.000 -0.144 0.000 0.980 41 Q CA 1.620 57.111 55.803 -0.520 0.000 0.869 41 Q CB -0.246 28.242 28.738 -0.417 0.000 0.912 41 Q HN 0.914 nan 8.270 nan 0.000 0.436 42 K N -0.242 120.093 120.400 -0.109 0.000 2.486 42 K HA 0.193 4.514 4.320 0.002 0.000 0.194 42 K C 0.489 177.098 176.600 0.015 0.000 1.033 42 K CA 0.414 56.681 56.287 -0.032 0.000 1.004 42 K CB 0.214 32.691 32.500 -0.039 0.000 0.798 42 K HN -0.044 nan 8.250 nan 0.000 0.495 43 A N 1.308 124.155 122.820 0.045 0.000 2.322 43 A HA 0.335 4.656 4.320 0.002 0.000 0.269 43 A C -0.546 177.115 177.584 0.128 0.000 1.094 43 A CA -0.416 51.674 52.037 0.089 0.000 0.807 43 A CB 0.775 19.842 19.000 0.112 0.000 1.047 43 A HN 0.219 nan 8.150 nan 0.000 0.487 44 T N 4.342 118.921 114.554 0.041 0.000 2.772 44 T HA 0.533 4.885 4.350 0.002 0.000 0.288 44 T C -2.490 172.158 174.700 -0.087 0.000 0.994 44 T CA -0.744 61.325 62.100 -0.053 0.000 0.951 44 T CB 1.101 69.939 68.868 -0.051 0.000 0.933 44 T HN 0.615 nan 8.240 nan 0.000 0.447 45 P HA 0.244 nan 4.420 nan 0.000 0.274 45 P C -2.290 174.942 177.300 -0.114 0.000 1.231 45 P CA -1.513 61.496 63.100 -0.152 0.000 0.790 45 P CB 0.885 32.400 31.700 -0.310 0.000 0.951 46 P HA -0.200 nan 4.420 nan 0.000 0.216 46 P C 1.444 178.724 177.300 -0.033 0.000 1.157 46 P CA 1.952 65.036 63.100 -0.027 0.000 0.880 46 P CB -0.064 31.634 31.700 -0.004 0.000 0.791 47 K N -0.992 119.393 120.400 -0.024 0.000 2.280 47 K HA -0.019 4.303 4.320 0.002 0.000 0.202 47 K C 1.507 178.095 176.600 -0.021 0.000 1.047 47 K CA 0.998 57.286 56.287 0.001 0.000 0.942 47 K CB -0.468 32.068 32.500 0.059 0.000 0.739 47 K HN 0.317 nan 8.250 nan 0.000 0.457 48 L N -0.141 121.023 121.223 -0.099 0.000 2.959 48 L HA 0.151 4.493 4.340 0.002 0.000 0.259 48 L C 1.392 178.201 176.870 -0.102 0.000 1.185 48 L CA -0.115 54.650 54.840 -0.126 0.000 0.998 48 L CB 0.212 42.103 42.059 -0.281 0.000 1.337 48 L HN 0.030 nan 8.230 nan 0.000 0.555 49 E N 0.763 120.918 120.200 -0.074 0.000 2.160 49 E HA -0.197 4.154 4.350 0.002 0.000 0.195 49 E C 0.352 176.931 176.600 -0.035 0.000 0.991 49 E CA 1.134 57.503 56.400 -0.052 0.000 0.810 49 E CB 0.178 29.858 29.700 -0.034 0.000 0.742 49 E HN 0.438 nan 8.360 nan 0.000 0.466 50 D N 0.273 120.656 120.400 -0.027 0.000 2.525 50 D HA 0.114 4.755 4.640 0.002 0.000 0.229 50 D C -0.303 175.988 176.300 -0.014 0.000 1.202 50 D CA 0.219 54.209 54.000 -0.017 0.000 0.828 50 D CB 0.359 41.154 40.800 -0.009 0.000 1.008 50 D HN 0.018 nan 8.370 nan 0.000 0.493 51 K N 0.291 120.677 120.400 -0.023 0.000 2.203 51 K HA 0.320 4.641 4.320 0.002 0.000 0.251 51 K C 0.054 176.644 176.600 -0.016 0.000 0.944 51 K CA -0.607 55.670 56.287 -0.016 0.000 0.829 51 K CB 2.484 34.972 32.500 -0.020 0.000 1.125 51 K HN -0.180 nan 8.250 nan 0.000 0.430 52 S N 1.987 117.684 115.700 -0.005 0.000 2.558 52 S HA 0.031 4.503 4.470 0.002 0.000 0.288 52 S C -1.682 172.918 174.600 0.001 0.000 1.318 52 S CA -1.099 57.100 58.200 -0.001 0.000 1.056 52 S CB 0.398 63.600 63.200 0.004 0.000 0.853 52 S HN 0.321 nan 8.310 nan 0.000 0.505 53 P HA -0.098 nan 4.420 nan 0.000 0.220 53 P C 0.318 177.635 177.300 0.029 0.000 1.144 53 P CA 1.041 64.147 63.100 0.011 0.000 0.800 53 P CB 0.001 31.708 31.700 0.012 0.000 0.772 54 D N -2.221 118.196 120.400 0.029 0.000 2.424 54 D HA 0.015 4.656 4.640 0.002 0.000 0.220 54 D C 0.112 176.436 176.300 0.041 0.000 1.150 54 D CA -0.182 53.844 54.000 0.043 0.000 0.831 54 D CB -0.752 40.067 40.800 0.031 0.000 0.981 54 D HN 0.057 nan 8.370 nan 0.000 0.500 55 S N -0.035 115.686 115.700 0.034 0.000 2.580 55 S HA 0.186 4.658 4.470 0.002 0.000 0.266 55 S C -1.552 173.082 174.600 0.056 0.000 1.354 55 S CA -0.758 57.460 58.200 0.031 0.000 1.008 55 S CB 1.222 64.434 63.200 0.020 0.000 0.898 55 S HN -0.154 nan 8.310 nan 0.000 0.555 56 P HA -0.001 nan 4.420 nan 0.000 0.217 56 P C 1.045 178.419 177.300 0.124 0.000 1.151 56 P CA 0.977 64.119 63.100 0.069 0.000 0.828 56 P CB 0.013 31.739 31.700 0.044 0.000 0.788 57 E N -1.088 119.172 120.200 0.100 0.000 2.051 57 E HA -0.148 4.203 4.350 0.002 0.000 0.192 57 E C 1.984 178.546 176.600 -0.063 0.000 0.991 57 E CA 1.285 57.739 56.400 0.090 0.000 0.799 57 E CB -0.745 29.010 29.700 0.091 0.000 0.748 57 E HN 0.096 nan 8.360 nan 0.000 0.449 58 M N -0.065 119.517 119.600 -0.030 0.000 2.229 58 M HA -0.131 4.351 4.480 0.002 0.000 0.264 58 M C 2.213 178.582 176.300 0.115 0.000 1.063 58 M CA 1.474 56.768 55.300 -0.010 0.000 1.114 58 M CB -0.852 31.751 32.600 0.005 0.000 1.387 58 M HN 0.276 nan 8.290 nan 0.000 0.420 59 H N -0.458 118.642 119.070 0.050 0.000 2.389 59 H HA -0.144 4.412 4.556 0.000 0.000 0.299 59 H C 1.436 176.827 175.328 0.106 0.000 1.081 59 H CA 1.927 58.015 56.048 0.068 0.000 1.345 59 H CB 0.055 29.837 29.762 0.034 0.000 1.393 59 H HN 0.338 nan 8.280 nan 0.000 0.520 60 D N -0.231 120.324 120.400 0.259 0.000 2.117 60 D HA -0.168 4.474 4.640 0.002 0.000 0.198 60 D C 2.211 178.654 176.300 0.238 0.000 0.982 60 D CA 0.673 54.845 54.000 0.287 0.000 0.828 60 D CB -0.539 40.469 40.800 0.347 0.000 0.967 60 D HN 0.257 nan 8.370 nan 0.000 0.464 61 F N 1.074 120.953 119.950 -0.118 0.000 2.126 61 F HA -0.135 4.394 4.527 0.002 0.000 0.299 61 F C 1.893 177.675 175.800 -0.031 0.000 1.096 61 F CA 2.013 59.876 58.000 -0.228 0.000 1.255 61 F CB -0.618 38.101 39.000 -0.468 0.000 0.997 61 F HN -0.034 nan 8.300 nan 0.000 0.479 62 D N -1.296 119.157 120.400 0.088 0.000 2.144 62 D HA -0.278 4.364 4.640 0.002 0.000 0.199 62 D C 2.194 178.507 176.300 0.023 0.000 0.984 62 D CA 1.570 55.602 54.000 0.052 0.000 0.834 62 D CB -0.321 40.477 40.800 -0.003 0.000 0.955 62 D HN 0.444 nan 8.370 nan 0.000 0.465 63 H N -0.565 118.443 119.070 -0.104 0.000 2.387 63 H HA 0.017 4.574 4.556 0.001 0.000 0.299 63 H C 2.062 177.343 175.328 -0.079 0.000 1.090 63 H CA 2.158 58.160 56.048 -0.075 0.000 1.332 63 H CB -0.704 29.049 29.762 -0.015 0.000 1.386 63 H HN 0.204 nan 8.280 nan 0.000 0.516 64 G N -0.747 107.947 108.800 -0.178 0.000 2.440 64 G HA2 -0.272 3.690 3.960 0.002 0.000 0.218 64 G HA3 -0.272 3.690 3.960 0.002 0.000 0.218 64 G C 1.613 176.284 174.900 -0.381 0.000 1.154 64 G CA 0.852 45.747 45.100 -0.342 0.000 0.767 64 G HN 0.460 nan 8.290 nan 0.000 0.552 65 F N 1.100 120.885 119.950 -0.274 0.000 2.146 65 F HA -0.027 4.501 4.527 0.001 0.000 0.298 65 F C 2.562 178.265 175.800 -0.162 0.000 1.096 65 F CA 1.072 58.934 58.000 -0.230 0.000 1.275 65 F CB 0.035 38.882 39.000 -0.255 0.000 1.008 65 F HN 0.050 nan 8.300 nan 0.000 0.480 66 D N 0.550 120.969 120.400 0.032 0.000 2.123 66 D HA -0.176 4.465 4.640 0.002 0.000 0.196 66 D C 2.343 178.609 176.300 -0.057 0.000 0.992 66 D CA 1.297 55.295 54.000 -0.002 0.000 0.833 66 D CB -0.433 40.381 40.800 0.023 0.000 0.954 66 D HN 0.247 nan 8.370 nan 0.000 0.455 67 I N 0.302 120.774 120.570 -0.162 0.000 2.179 67 I HA -0.252 3.919 4.170 0.002 0.000 0.242 67 I C 2.363 178.427 176.117 -0.089 0.000 1.088 67 I CA 0.507 61.708 61.300 -0.164 0.000 1.357 67 I CB -0.174 37.666 38.000 -0.268 0.000 1.051 67 I HN 0.025 nan 8.210 nan 0.000 0.409 68 L N 0.627 121.797 121.223 -0.088 0.000 2.012 68 L HA -0.192 4.149 4.340 0.002 0.000 0.210 68 L C 2.424 179.301 176.870 0.011 0.000 1.073 68 L CA 1.869 56.685 54.840 -0.040 0.000 0.748 68 L CB -0.594 41.450 42.059 -0.026 0.000 0.891 68 L HN -0.010 nan 8.230 nan 0.000 0.431 69 V N 0.135 120.069 119.914 0.033 0.000 2.332 69 V HA -0.232 3.889 4.120 0.002 0.000 0.248 69 V C 2.607 178.735 176.094 0.058 0.000 1.055 69 V CA 1.804 64.131 62.300 0.045 0.000 1.038 69 V CB -1.607 30.236 31.823 0.034 0.000 0.651 69 V HN 0.660 nan 8.190 nan 0.000 0.450 70 G N -1.248 107.572 108.800 0.032 0.000 2.422 70 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 70 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 70 G C 1.491 176.445 174.900 0.089 0.000 1.146 70 G CA 0.668 45.799 45.100 0.052 0.000 0.769 70 G HN 0.550 nan 8.290 nan 0.000 0.547 71 Q N -0.282 119.545 119.800 0.045 0.000 2.119 71 Q HA 0.044 4.385 4.340 0.002 0.000 0.201 71 Q C 2.573 178.605 176.000 0.053 0.000 0.972 71 Q CA 0.828 56.654 55.803 0.039 0.000 0.847 71 Q CB -0.161 28.579 28.738 0.004 0.000 0.903 71 Q HN 0.520 nan 8.270 nan 0.000 0.433 72 I N -0.216 120.387 120.570 0.054 0.000 2.286 72 I HA -0.288 3.883 4.170 0.002 0.000 0.248 72 I C 2.310 178.457 176.117 0.051 0.000 1.115 72 I CA 1.310 62.636 61.300 0.043 0.000 1.392 72 I CB -0.268 37.756 38.000 0.039 0.000 1.065 72 I HN 0.262 nan 8.210 nan 0.000 0.418 73 H N 1.022 120.100 119.070 0.014 0.000 2.321 73 H HA -0.126 4.432 4.556 0.005 0.000 0.300 73 H C 2.229 177.609 175.328 0.087 0.000 1.087 73 H CA 1.842 57.905 56.048 0.025 0.000 1.319 73 H CB 0.042 29.830 29.762 0.044 0.000 1.379 73 H HN 0.288 nan 8.280 nan 0.000 0.501 74 A N 0.692 123.628 122.820 0.192 0.000 1.902 74 A HA -0.100 4.221 4.320 0.002 0.000 0.217 74 A C 2.576 180.209 177.584 0.080 0.000 1.181 74 A CA 1.709 53.844 52.037 0.162 0.000 0.623 74 A CB -1.322 17.745 19.000 0.113 0.000 0.818 74 A HN 0.607 nan 8.150 nan 0.000 0.443 75 A N -0.394 122.447 122.820 0.035 0.000 1.933 75 A HA -0.031 4.290 4.320 0.002 0.000 0.218 75 A C 2.162 179.732 177.584 -0.024 0.000 1.175 75 A CA 1.454 53.496 52.037 0.008 0.000 0.628 75 A CB -0.585 18.416 19.000 0.002 0.000 0.814 75 A HN 0.470 nan 8.150 nan 0.000 0.444 76 L N -1.374 119.798 121.223 -0.085 0.000 2.083 76 L HA -0.205 4.136 4.340 0.002 0.000 0.209 76 L C 2.663 179.429 176.870 -0.174 0.000 1.083 76 L CA 1.251 55.996 54.840 -0.158 0.000 0.752 76 L CB -0.643 41.260 42.059 -0.260 0.000 0.899 76 L HN 0.480 nan 8.230 nan 0.000 0.433 77 H N -0.042 118.935 119.070 -0.156 0.000 2.352 77 H HA -0.154 4.402 4.556 0.000 0.000 0.299 77 H C 2.345 177.636 175.328 -0.062 0.000 1.097 77 H CA 1.680 57.662 56.048 -0.111 0.000 1.311 77 H CB -0.098 29.612 29.762 -0.088 0.000 1.377 77 H HN 0.322 nan 8.280 nan 0.000 0.504 78 L N -0.146 121.123 121.223 0.076 0.000 2.056 78 L HA -0.124 4.217 4.340 0.002 0.000 0.207 78 L C 2.968 179.844 176.870 0.009 0.000 1.078 78 L CA 0.905 55.767 54.840 0.037 0.000 0.749 78 L CB -0.524 41.550 42.059 0.025 0.000 0.901 78 L HN 0.187 nan 8.230 nan 0.000 0.433 79 A N 0.550 123.364 122.820 -0.011 0.000 1.902 79 A HA -0.246 4.075 4.320 0.002 0.000 0.217 79 A C 1.977 179.547 177.584 -0.025 0.000 1.181 79 A CA 2.195 54.219 52.037 -0.022 0.000 0.623 79 A CB -0.900 18.079 19.000 -0.036 0.000 0.818 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 N N -0.596 118.081 118.700 -0.038 0.000 2.453 80 N HA -0.099 4.643 4.740 0.002 0.000 0.183 80 N C 1.086 176.591 175.510 -0.009 0.000 1.041 80 N CA 0.874 53.902 53.050 -0.036 0.000 0.900 80 N CB -0.058 38.388 38.487 -0.069 0.000 0.961 80 N HN 0.618 nan 8.380 nan 0.000 0.443 81 E N -0.417 119.786 120.200 0.005 0.000 2.465 81 E HA 0.096 4.447 4.350 0.002 0.000 0.191 81 E C 0.900 177.503 176.600 0.005 0.000 1.053 81 E CA -0.114 56.293 56.400 0.012 0.000 0.869 81 E CB 0.403 30.117 29.700 0.023 0.000 0.977 81 E HN 0.374 nan 8.360 nan 0.000 0.483 82 G N 2.247 111.047 108.800 -0.001 0.000 2.168 82 G HA2 -0.354 3.607 3.960 0.002 0.000 0.263 82 G HA3 -0.354 3.607 3.960 0.002 0.000 0.263 82 G C 0.220 175.119 174.900 -0.001 0.000 0.977 82 G CA 0.221 45.319 45.100 -0.003 0.000 0.659 82 G HN 0.209 nan 8.290 nan 0.000 0.533 83 K N 1.081 121.482 120.400 0.001 0.000 2.155 83 K HA 0.446 4.767 4.320 0.002 0.000 0.240 83 K C 1.787 178.387 176.600 0.000 0.000 1.193 83 K CA -0.215 56.073 56.287 0.002 0.000 1.104 83 K CB 0.785 33.288 32.500 0.005 0.000 1.558 83 K HN 0.152 nan 8.250 nan 0.000 0.313 84 V N 2.643 122.556 119.914 -0.002 0.000 2.219 84 V HA -0.392 3.729 4.120 0.002 0.000 0.248 84 V C 2.376 178.469 176.094 -0.001 0.000 1.053 84 V CA 2.021 64.320 62.300 -0.003 0.000 1.009 84 V CB -0.453 31.368 31.823 -0.003 0.000 0.636 84 V HN 0.738 nan 8.190 nan 0.000 0.445 85 K N 0.136 120.535 120.400 -0.001 0.000 2.113 85 K HA -0.275 4.047 4.320 0.002 0.000 0.208 85 K C 1.866 178.467 176.600 0.001 0.000 1.047 85 K CA 2.140 58.427 56.287 -0.000 0.000 0.928 85 K CB -0.449 32.051 32.500 -0.000 0.000 0.716 85 K HN 0.391 nan 8.250 nan 0.000 0.446 86 E N 1.402 121.603 120.200 0.001 0.000 2.051 86 E HA -0.101 4.250 4.350 0.002 0.000 0.192 86 E C 2.153 178.755 176.600 0.003 0.000 0.991 86 E CA 1.681 58.083 56.400 0.003 0.000 0.799 86 E CB -0.429 29.274 29.700 0.005 0.000 0.748 86 E HN 0.486 nan 8.360 nan 0.000 0.449 87 A N 0.712 123.533 122.820 0.002 0.000 1.902 87 A HA -0.275 4.047 4.320 0.002 0.000 0.217 87 A C 2.085 179.669 177.584 -0.000 0.000 1.181 87 A CA 1.722 53.760 52.037 0.001 0.000 0.623 87 A CB -0.561 18.436 19.000 -0.004 0.000 0.818 87 A HN 0.238 nan 8.150 nan 0.000 0.443 88 Q N -0.685 119.114 119.800 -0.001 0.000 2.096 88 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 88 Q C 2.411 178.411 176.000 -0.000 0.000 0.982 88 Q CA 1.454 57.257 55.803 -0.001 0.000 0.850 88 Q CB -0.403 28.334 28.738 -0.001 0.000 0.901 88 Q HN 0.693 nan 8.270 nan 0.000 0.422 89 A N 0.993 123.813 122.820 0.000 0.000 1.972 89 A HA -0.094 4.228 4.320 0.002 0.000 0.219 89 A C 2.271 179.855 177.584 0.000 0.000 1.169 89 A CA 1.488 53.525 52.037 0.000 0.000 0.635 89 A CB -0.645 18.355 19.000 0.000 0.000 0.810 89 A HN 0.398 nan 8.150 nan 0.000 0.446 90 A N -0.199 122.623 122.820 0.002 0.000 1.930 90 A HA 0.213 4.534 4.320 0.002 0.000 0.217 90 A C 2.456 180.041 177.584 0.001 0.000 1.175 90 A CA 1.862 53.901 52.037 0.004 0.000 0.627 90 A CB -0.845 18.160 19.000 0.009 0.000 0.815 90 A HN 0.964 nan 8.150 nan 0.000 0.443 91 A N -0.142 122.678 122.820 0.000 0.000 1.898 91 A HA -0.096 4.225 4.320 0.002 0.000 0.216 91 A C 1.968 179.550 177.584 -0.003 0.000 1.181 91 A CA 2.014 54.050 52.037 -0.001 0.000 0.620 91 A CB -0.452 18.548 19.000 -0.000 0.000 0.819 91 A HN 0.536 nan 8.150 nan 0.000 0.442 92 E N -0.093 120.105 120.200 -0.003 0.000 2.077 92 E HA -0.255 4.096 4.350 0.002 0.000 0.193 92 E C 2.090 178.685 176.600 -0.008 0.000 0.989 92 E CA 1.820 58.218 56.400 -0.004 0.000 0.800 92 E CB -0.340 29.358 29.700 -0.002 0.000 0.746 92 E HN 0.533 nan 8.360 nan 0.000 0.452 93 Q N 0.510 120.305 119.800 -0.008 0.000 2.062 93 Q HA -0.177 4.164 4.340 0.002 0.000 0.209 93 Q C 2.054 178.042 176.000 -0.019 0.000 0.996 93 Q CA 2.402 58.199 55.803 -0.011 0.000 0.859 93 Q CB -0.736 27.997 28.738 -0.007 0.000 0.920 93 Q HN 0.494 nan 8.270 nan 0.000 0.415 94 L N -1.114 120.097 121.223 -0.020 0.000 2.633 94 L HA 0.092 4.433 4.340 0.002 0.000 0.235 94 L C 1.534 178.376 176.870 -0.048 0.000 1.163 94 L CA 1.327 56.147 54.840 -0.034 0.000 0.859 94 L CB -0.606 41.437 42.059 -0.027 0.000 0.973 94 L HN 0.025 nan 8.230 nan 0.000 0.451 95 K N 0.604 120.982 120.400 -0.036 0.000 2.209 95 K HA -0.128 4.194 4.320 0.002 0.000 0.204 95 K C 2.057 178.621 176.600 -0.061 0.000 1.048 95 K CA 1.721 57.983 56.287 -0.042 0.000 0.940 95 K CB -0.504 31.985 32.500 -0.020 0.000 0.729 95 K HN 0.742 nan 8.250 nan 0.000 0.451 96 T N -1.292 113.231 114.554 -0.052 0.000 2.803 96 T HA -0.143 4.208 4.350 0.002 0.000 0.269 96 T C 1.985 176.632 174.700 -0.089 0.000 1.052 96 T CA 1.783 63.848 62.100 -0.058 0.000 1.136 96 T CB -0.564 68.278 68.868 -0.043 0.000 0.864 96 T HN 0.051 nan 8.240 nan 0.000 0.467 97 T N 1.251 115.742 114.554 -0.106 0.000 2.812 97 T HA -0.057 4.295 4.350 0.002 0.000 0.264 97 T C 2.379 176.947 174.700 -0.219 0.000 1.042 97 T CA 1.189 63.201 62.100 -0.147 0.000 1.140 97 T CB -0.807 67.977 68.868 -0.140 0.000 0.870 97 T HN 0.553 nan 8.240 nan 0.000 0.445 98 C N 2.317 121.478 119.300 -0.232 0.000 2.413 98 C HA -0.093 4.368 4.460 0.002 0.000 0.277 98 C C 2.759 177.433 174.990 -0.526 0.000 1.228 98 C CA 0.409 59.186 59.018 -0.402 0.000 1.731 98 C CB -1.283 26.302 27.740 -0.257 0.000 2.042 98 C HN 0.570 nan 8.230 nan 0.000 0.468 99 N N 1.561 120.115 118.700 -0.244 0.000 2.104 99 N HA -0.106 4.635 4.740 0.002 0.000 0.190 99 N C 1.914 177.362 175.510 -0.104 0.000 1.024 99 N CA 1.819 54.798 53.050 -0.118 0.000 0.853 99 N CB -0.749 37.713 38.487 -0.043 0.000 1.008 99 N HN 0.570 nan 8.380 nan 0.000 0.424 100 A N 0.735 123.481 122.820 -0.123 0.000 1.883 100 A HA -0.201 4.120 4.320 0.002 0.000 0.217 100 A C 2.738 180.266 177.584 -0.093 0.000 1.186 100 A CA 1.711 53.691 52.037 -0.094 0.000 0.624 100 A CB -1.281 17.665 19.000 -0.090 0.000 0.822 100 A HN 0.506 nan 8.150 nan 0.000 0.444 101 C N -0.825 118.397 119.300 -0.129 0.000 2.446 101 C HA -0.090 4.371 4.460 0.002 0.000 0.277 101 C C 2.538 177.588 174.990 0.101 0.000 1.275 101 C CA 1.316 60.324 59.018 -0.016 0.000 1.727 101 C CB -1.686 25.976 27.740 -0.130 0.000 2.010 101 C HN 0.738 nan 8.230 nan 0.000 0.486 102 H N -0.299 118.776 119.070 0.008 0.000 2.352 102 H HA -0.163 4.395 4.556 0.002 0.000 0.299 102 H C 2.463 177.781 175.328 -0.017 0.000 1.097 102 H CA 1.748 57.808 56.048 0.021 0.000 1.311 102 H CB -0.042 29.726 29.762 0.010 0.000 1.377 102 H HN 0.624 nan 8.280 nan 0.000 0.504 103 Q N 0.625 120.468 119.800 0.071 0.000 2.124 103 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 103 Q C 2.087 178.031 176.000 -0.093 0.000 0.977 103 Q CA 1.051 56.849 55.803 -0.010 0.000 0.850 103 Q CB 0.026 28.745 28.738 -0.033 0.000 0.901 103 Q HN 0.431 nan 8.270 nan 0.000 0.429 104 K N -0.349 119.925 120.400 -0.211 0.000 2.128 104 K HA -0.044 4.277 4.320 0.002 0.000 0.202 104 K C 0.809 177.058 176.600 -0.585 0.000 1.050 104 K CA 0.742 56.715 56.287 -0.523 0.000 0.966 104 K CB 0.341 32.299 32.500 -0.903 0.000 0.759 104 K HN 0.144 nan 8.250 nan 0.000 0.454 105 Y N -0.308 120.056 120.300 0.107 0.000 2.557 105 Y HA 0.281 4.833 4.550 0.003 0.000 0.247 105 Y C 0.598 176.544 175.900 0.077 0.000 1.164 105 Y CA -0.858 57.294 58.100 0.086 0.000 1.218 105 Y CB 0.861 39.409 38.460 0.147 0.000 1.210 105 Y HN -0.095 nan 8.280 nan 0.000 0.529 106 R N 0.000 120.606 120.500 0.177 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.163 56.100 0.106 0.000 0.921 106 R CB 0.000 30.333 30.300 0.054 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535