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 256b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTRNA DATA SEQUENCE YHQKYR 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 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 D N -0.062 120.335 120.400 -0.005 0.000 2.378 2 D HA 0.264 4.945 4.640 0.069 0.000 0.238 2 D C 1.498 177.805 176.300 0.011 0.000 1.180 2 D CA -0.049 53.953 54.000 0.003 0.000 0.895 2 D CB 0.567 41.373 40.800 0.009 0.000 1.192 2 D HN 0.534 nan 8.370 nan 0.000 0.438 3 L N 1.572 122.811 121.223 0.028 0.000 2.012 3 L HA -0.161 4.220 4.340 0.069 0.000 0.210 3 L C 1.845 178.756 176.870 0.069 0.000 1.073 3 L CA 1.878 56.755 54.840 0.061 0.000 0.748 3 L CB -0.466 41.656 42.059 0.105 0.000 0.891 3 L HN 0.548 nan 8.230 nan 0.000 0.431 4 E N -0.922 119.310 120.200 0.054 0.000 2.110 4 E HA -0.231 4.160 4.350 0.069 0.000 0.193 4 E C 1.651 178.277 176.600 0.043 0.000 0.988 4 E CA 1.306 57.737 56.400 0.051 0.000 0.804 4 E CB 0.045 29.766 29.700 0.034 0.000 0.745 4 E HN 0.581 nan 8.360 nan 0.000 0.458 5 D N 0.223 120.640 120.400 0.029 0.000 2.117 5 D HA -0.125 4.556 4.640 0.069 0.000 0.198 5 D C 1.614 177.927 176.300 0.023 0.000 0.982 5 D CA 0.638 54.650 54.000 0.021 0.000 0.828 5 D CB -0.398 40.408 40.800 0.010 0.000 0.967 5 D HN 0.141 nan 8.370 nan 0.000 0.464 6 N N 0.331 119.042 118.700 0.019 0.000 2.223 6 N HA -0.092 4.690 4.740 0.069 0.000 0.185 6 N C 1.783 177.322 175.510 0.049 0.000 1.016 6 N CA 0.678 53.736 53.050 0.012 0.000 0.863 6 N CB -0.108 38.363 38.487 -0.027 0.000 0.983 6 N HN 0.189 nan 8.380 nan 0.000 0.429 7 M N 0.888 120.537 119.600 0.081 0.000 2.175 7 M HA -0.089 4.433 4.480 0.069 0.000 0.264 7 M C 2.108 178.460 176.300 0.087 0.000 1.063 7 M CA 0.989 56.360 55.300 0.119 0.000 1.119 7 M CB -0.964 31.727 32.600 0.151 0.000 1.377 7 M HN 0.259 nan 8.290 nan 0.000 0.415 8 E N 0.072 120.309 120.200 0.061 0.000 2.051 8 E HA -0.174 4.218 4.350 0.069 0.000 0.192 8 E C 1.660 178.283 176.600 0.039 0.000 0.991 8 E CA 2.012 58.439 56.400 0.046 0.000 0.799 8 E CB 0.082 29.802 29.700 0.033 0.000 0.748 8 E HN 0.398 nan 8.360 nan 0.000 0.449 9 T N 1.655 116.228 114.554 0.032 0.000 2.746 9 T HA -0.138 4.253 4.350 0.069 0.000 0.267 9 T C 1.908 176.626 174.700 0.029 0.000 1.039 9 T CA 1.260 63.374 62.100 0.023 0.000 1.142 9 T CB -0.214 68.662 68.868 0.013 0.000 0.866 9 T HN 0.160 nan 8.240 nan 0.000 0.444 10 L N 0.951 122.200 121.223 0.043 0.000 2.017 10 L HA -0.152 4.230 4.340 0.069 0.000 0.208 10 L C 2.682 179.578 176.870 0.043 0.000 1.073 10 L CA 1.334 56.203 54.840 0.047 0.000 0.745 10 L CB -0.576 41.530 42.059 0.077 0.000 0.894 10 L HN 0.260 nan 8.230 nan 0.000 0.432 11 N N 0.073 118.805 118.700 0.053 0.000 2.084 11 N HA -0.210 4.572 4.740 0.069 0.000 0.190 11 N C 1.479 177.009 175.510 0.033 0.000 1.030 11 N CA 1.668 54.747 53.050 0.048 0.000 0.849 11 N CB -0.059 38.464 38.487 0.060 0.000 1.012 11 N HN 0.186 nan 8.380 nan 0.000 0.423 12 D N -0.310 120.107 120.400 0.029 0.000 2.097 12 D HA -0.099 4.583 4.640 0.069 0.000 0.195 12 D C 1.444 177.754 176.300 0.016 0.000 0.989 12 D CA 1.084 55.096 54.000 0.021 0.000 0.827 12 D CB -0.625 40.186 40.800 0.018 0.000 0.966 12 D HN 0.418 nan 8.370 nan 0.000 0.456 13 N N -0.134 118.576 118.700 0.016 0.000 2.331 13 N HA -0.075 4.707 4.740 0.069 0.000 0.180 13 N C 1.574 177.090 175.510 0.010 0.000 1.019 13 N CA 0.100 53.157 53.050 0.011 0.000 0.881 13 N CB -0.009 38.483 38.487 0.009 0.000 0.972 13 N HN 0.014 nan 8.380 nan 0.000 0.435 14 L N 1.553 122.784 121.223 0.013 0.000 2.083 14 L HA -0.083 4.299 4.340 0.069 0.000 0.209 14 L C 1.534 178.410 176.870 0.009 0.000 1.083 14 L CA 1.719 56.565 54.840 0.010 0.000 0.752 14 L CB -0.294 41.773 42.059 0.012 0.000 0.899 14 L HN 0.024 nan 8.230 nan 0.000 0.433 15 K N -1.299 119.109 120.400 0.012 0.000 2.097 15 K HA -0.109 4.252 4.320 0.069 0.000 0.206 15 K C 1.949 178.553 176.600 0.008 0.000 1.049 15 K CA 1.414 57.708 56.287 0.011 0.000 0.933 15 K CB -0.338 32.170 32.500 0.013 0.000 0.717 15 K HN 0.238 nan 8.250 nan 0.000 0.442 16 V N 1.973 121.892 119.914 0.008 0.000 2.295 16 V HA -0.258 3.903 4.120 0.069 0.000 0.246 16 V C 2.190 178.286 176.094 0.004 0.000 1.049 16 V CA 1.690 63.993 62.300 0.005 0.000 1.024 16 V CB -0.420 31.406 31.823 0.005 0.000 0.648 16 V HN 0.267 nan 8.190 nan 0.000 0.447 17 I N -0.236 120.336 120.570 0.003 0.000 2.179 17 I HA -0.254 3.958 4.170 0.069 0.000 0.242 17 I C 2.561 178.679 176.117 0.002 0.000 1.088 17 I CA 1.688 62.989 61.300 0.002 0.000 1.357 17 I CB -0.497 37.503 38.000 0.001 0.000 1.051 17 I HN 0.376 nan 8.210 nan 0.000 0.409 18 E N 0.821 121.022 120.200 0.003 0.000 2.085 18 E HA -0.252 4.139 4.350 0.069 0.000 0.194 18 E C 1.771 178.373 176.600 0.003 0.000 0.994 18 E CA 1.278 57.680 56.400 0.003 0.000 0.801 18 E CB -0.012 29.691 29.700 0.004 0.000 0.743 18 E HN 0.308 nan 8.360 nan 0.000 0.453 19 K N 0.097 120.499 120.400 0.003 0.000 2.393 19 K HA 0.187 4.549 4.320 0.069 0.000 0.193 19 K C 0.071 176.672 176.600 0.002 0.000 1.026 19 K CA 0.088 56.377 56.287 0.003 0.000 1.064 19 K CB 0.536 33.039 32.500 0.004 0.000 0.833 19 K HN 0.042 nan 8.250 nan 0.000 0.521 20 A N 1.344 124.165 122.820 0.002 0.000 2.531 20 A HA -0.018 4.343 4.320 0.069 0.000 0.236 20 A C 0.387 177.971 177.584 0.001 0.000 1.062 20 A CA 0.286 52.324 52.037 0.001 0.000 0.760 20 A CB 0.170 19.170 19.000 0.001 0.000 0.995 20 A HN 0.197 nan 8.150 nan 0.000 0.501 21 D N 0.232 120.633 120.400 0.001 0.000 2.338 21 D HA 0.030 4.711 4.640 0.069 0.000 0.224 21 D C 0.254 176.554 176.300 0.000 0.000 0.967 21 D CA 1.328 55.328 54.000 0.000 0.000 0.896 21 D CB 0.082 40.882 40.800 0.001 0.000 1.028 21 D HN 0.819 nan 8.370 nan 0.000 0.493 22 N N -1.028 117.672 118.700 -0.000 0.000 2.761 22 N HA 0.448 5.229 4.740 0.069 0.000 0.283 22 N C 0.380 175.889 175.510 -0.001 0.000 1.377 22 N CA -0.480 52.570 53.050 -0.000 0.000 0.791 22 N CB 1.078 39.565 38.487 -0.000 0.000 1.540 22 N HN -0.181 nan 8.380 nan 0.000 0.539 23 A N -0.272 122.547 122.820 -0.001 0.000 1.930 23 A HA 0.093 4.454 4.320 0.069 0.000 0.217 23 A C 2.076 179.659 177.584 -0.002 0.000 1.175 23 A CA 1.898 53.934 52.037 -0.002 0.000 0.627 23 A CB -1.544 17.455 19.000 -0.002 0.000 0.815 23 A HN 0.839 nan 8.150 nan 0.000 0.443 24 A N -0.642 122.177 122.820 -0.001 0.000 1.902 24 A HA -0.223 4.139 4.320 0.069 0.000 0.217 24 A C 2.122 179.705 177.584 -0.001 0.000 1.181 24 A CA 1.738 53.774 52.037 -0.001 0.000 0.623 24 A CB -0.539 18.460 19.000 -0.001 0.000 0.818 24 A HN 0.647 nan 8.150 nan 0.000 0.443 25 Q N -0.644 119.155 119.800 -0.001 0.000 2.050 25 Q HA -0.105 4.276 4.340 0.069 0.000 0.202 25 Q C 2.173 178.172 176.000 -0.001 0.000 0.980 25 Q CA 1.692 57.495 55.803 -0.000 0.000 0.840 25 Q CB -0.322 28.416 28.738 0.000 0.000 0.898 25 Q HN 0.487 nan 8.270 nan 0.000 0.424 26 V N 1.312 121.225 119.914 -0.001 0.000 2.295 26 V HA -0.280 3.881 4.120 0.069 0.000 0.246 26 V C 2.022 178.114 176.094 -0.002 0.000 1.049 26 V CA 1.857 64.156 62.300 -0.002 0.000 1.024 26 V CB -0.460 31.362 31.823 -0.002 0.000 0.648 26 V HN 0.309 nan 8.190 nan 0.000 0.447 27 K N -0.055 120.343 120.400 -0.003 0.000 2.063 27 K HA -0.254 4.107 4.320 0.069 0.000 0.208 27 K C 1.968 178.565 176.600 -0.004 0.000 1.048 27 K CA 2.014 58.299 56.287 -0.004 0.000 0.928 27 K CB -0.366 32.132 32.500 -0.003 0.000 0.713 27 K HN 0.509 nan 8.250 nan 0.000 0.442 28 D N 0.553 120.952 120.400 -0.003 0.000 2.084 28 D HA -0.148 4.533 4.640 0.069 0.000 0.194 28 D C 1.837 178.135 176.300 -0.002 0.000 0.990 28 D CA 1.646 55.644 54.000 -0.003 0.000 0.826 28 D CB -0.041 40.758 40.800 -0.002 0.000 0.971 28 D HN 0.183 nan 8.370 nan 0.000 0.453 29 A N 0.146 122.965 122.820 -0.001 0.000 1.883 29 A HA -0.127 4.235 4.320 0.069 0.000 0.217 29 A C 2.482 180.065 177.584 -0.001 0.000 1.186 29 A CA 1.308 53.344 52.037 -0.000 0.000 0.624 29 A CB -0.989 18.012 19.000 0.001 0.000 0.822 29 A HN 0.390 nan 8.150 nan 0.000 0.444 30 L N -0.575 120.646 121.223 -0.003 0.000 2.083 30 L HA -0.169 4.212 4.340 0.069 0.000 0.209 30 L C 2.745 179.612 176.870 -0.006 0.000 1.083 30 L CA 1.804 56.642 54.840 -0.004 0.000 0.752 30 L CB -0.746 41.310 42.059 -0.006 0.000 0.899 30 L HN 0.414 nan 8.230 nan 0.000 0.433 31 T N -1.133 113.418 114.554 -0.006 0.000 2.904 31 T HA -0.139 4.252 4.350 0.069 0.000 0.267 31 T C 1.870 176.565 174.700 -0.009 0.000 1.059 31 T CA 0.923 63.018 62.100 -0.008 0.000 1.137 31 T CB -0.029 68.834 68.868 -0.008 0.000 0.879 31 T HN 0.272 nan 8.240 nan 0.000 0.467 32 K N 0.819 121.216 120.400 -0.006 0.000 2.057 32 K HA 0.122 4.483 4.320 0.069 0.000 0.206 32 K C 2.363 178.960 176.600 -0.006 0.000 1.050 32 K CA 1.073 57.356 56.287 -0.006 0.000 0.935 32 K CB -0.213 32.285 32.500 -0.003 0.000 0.715 32 K HN 0.302 nan 8.250 nan 0.000 0.439 33 M N 0.087 119.686 119.600 -0.002 0.000 2.159 33 M HA -0.157 4.365 4.480 0.069 0.000 0.263 33 M C 2.343 178.641 176.300 -0.003 0.000 1.063 33 M CA 1.403 56.704 55.300 0.002 0.000 1.110 33 M CB -0.179 32.424 32.600 0.005 0.000 1.374 33 M HN 0.091 nan 8.290 nan 0.000 0.411 34 R N 0.330 120.824 120.500 -0.009 0.000 2.081 34 R HA -0.134 4.248 4.340 0.069 0.000 0.235 34 R C 2.184 178.468 176.300 -0.026 0.000 1.131 34 R CA 1.661 57.752 56.100 -0.015 0.000 0.960 34 R CB -0.227 30.064 30.300 -0.016 0.000 0.856 34 R HN 0.372 nan 8.270 nan 0.000 0.436 35 A N 0.470 123.274 122.820 -0.027 0.000 1.898 35 A HA -0.081 4.280 4.320 0.069 0.000 0.216 35 A C 2.290 179.842 177.584 -0.053 0.000 1.181 35 A CA 1.604 53.619 52.037 -0.036 0.000 0.620 35 A CB -0.658 18.325 19.000 -0.027 0.000 0.819 35 A HN 0.503 nan 8.150 nan 0.000 0.442 36 A N -0.225 122.570 122.820 -0.042 0.000 1.930 36 A HA 0.214 4.575 4.320 0.069 0.000 0.217 36 A C 2.457 179.977 177.584 -0.106 0.000 1.175 36 A CA 1.875 53.879 52.037 -0.055 0.000 0.627 36 A CB -0.876 18.112 19.000 -0.020 0.000 0.815 36 A HN 0.992 nan 8.150 nan 0.000 0.443 37 A N -0.145 122.628 122.820 -0.077 0.000 1.898 37 A HA -0.013 4.349 4.320 0.069 0.000 0.216 37 A C 2.130 179.550 177.584 -0.273 0.000 1.181 37 A CA 1.427 53.400 52.037 -0.107 0.000 0.620 37 A CB -0.552 18.483 19.000 0.058 0.000 0.819 37 A HN 0.468 nan 8.150 nan 0.000 0.442 38 L N -0.938 120.187 121.223 -0.164 0.000 2.093 38 L HA -0.158 4.223 4.340 0.069 0.000 0.208 38 L C 2.288 179.037 176.870 -0.201 0.000 1.085 38 L CA 1.660 56.405 54.840 -0.158 0.000 0.755 38 L CB -0.511 41.496 42.059 -0.087 0.000 0.904 38 L HN 0.388 nan 8.230 nan 0.000 0.435 39 D N 0.013 120.300 120.400 -0.188 0.000 2.123 39 D HA -0.112 4.570 4.640 0.069 0.000 0.200 39 D C 2.200 178.357 176.300 -0.239 0.000 0.976 39 D CA 1.148 55.052 54.000 -0.161 0.000 0.831 39 D CB 0.172 40.909 40.800 -0.106 0.000 0.974 39 D HN 0.209 nan 8.370 nan 0.000 0.469 40 A N 0.184 122.770 122.820 -0.391 0.000 1.972 40 A HA -0.218 4.144 4.320 0.069 0.000 0.219 40 A C 2.093 179.263 177.584 -0.690 0.000 1.169 40 A CA 1.517 53.229 52.037 -0.541 0.000 0.635 40 A CB -0.760 17.802 19.000 -0.729 0.000 0.810 40 A HN 0.360 nan 8.150 nan 0.000 0.446 41 Q N 0.254 119.558 119.800 -0.827 0.000 2.291 41 Q HA -0.195 4.186 4.340 0.069 0.000 0.206 41 Q C 1.761 177.706 176.000 -0.092 0.000 0.976 41 Q CA 1.676 57.199 55.803 -0.467 0.000 0.875 41 Q CB -0.117 28.437 28.738 -0.307 0.000 0.927 41 Q HN 0.842 nan 8.270 nan 0.000 0.450 42 K N -1.300 119.048 120.400 -0.087 0.000 2.426 42 K HA 0.245 4.607 4.320 0.069 0.000 0.193 42 K C 0.383 177.006 176.600 0.038 0.000 1.028 42 K CA 0.343 56.626 56.287 -0.007 0.000 1.047 42 K CB 0.339 32.821 32.500 -0.031 0.000 0.821 42 K HN 0.040 nan 8.250 nan 0.000 0.513 43 A N 1.226 124.093 122.820 0.078 0.000 2.259 43 A HA 0.392 4.753 4.320 0.069 0.000 0.278 43 A C -0.509 177.099 177.584 0.039 0.000 1.107 43 A CA -0.352 51.728 52.037 0.072 0.000 0.828 43 A CB 0.635 19.685 19.000 0.084 0.000 1.111 43 A HN 0.227 nan 8.150 nan 0.000 0.498 44 T N 2.863 117.366 114.554 -0.085 0.000 2.833 44 T HA 0.539 4.931 4.350 0.069 0.000 0.297 44 T C -2.649 171.884 174.700 -0.278 0.000 1.015 44 T CA -0.744 61.216 62.100 -0.233 0.000 0.963 44 T CB 1.162 69.949 68.868 -0.135 0.000 0.955 44 T HN 0.580 nan 8.240 nan 0.000 0.449 45 P HA 0.241 nan 4.420 nan 0.000 0.271 45 P C -2.231 174.967 177.300 -0.171 0.000 1.218 45 P CA -1.474 61.440 63.100 -0.309 0.000 0.780 45 P CB 0.719 32.141 31.700 -0.464 0.000 0.901 46 P HA -0.203 nan 4.420 nan 0.000 0.216 46 P C 1.340 178.618 177.300 -0.036 0.000 1.154 46 P CA 1.936 65.010 63.100 -0.044 0.000 0.865 46 P CB -0.120 31.571 31.700 -0.015 0.000 0.789 47 K N -0.737 119.653 120.400 -0.016 0.000 2.211 47 K HA -0.051 4.310 4.320 0.069 0.000 0.204 47 K C 1.647 178.247 176.600 -0.000 0.000 1.047 47 K CA 1.062 57.359 56.287 0.016 0.000 0.935 47 K CB -0.731 31.818 32.500 0.083 0.000 0.728 47 K HN 0.328 nan 8.250 nan 0.000 0.452 48 L N 0.450 121.638 121.223 -0.059 0.000 2.769 48 L HA 0.142 4.524 4.340 0.069 0.000 0.240 48 L C 1.446 178.268 176.870 -0.080 0.000 1.163 48 L CA -0.100 54.694 54.840 -0.077 0.000 0.962 48 L CB 0.002 41.959 42.059 -0.170 0.000 1.258 48 L HN 0.087 nan 8.230 nan 0.000 0.513 49 E N 1.127 121.287 120.200 -0.066 0.000 2.219 49 E HA -0.244 4.148 4.350 0.069 0.000 0.198 49 E C 1.307 177.886 176.600 -0.035 0.000 0.998 49 E CA 1.587 57.955 56.400 -0.054 0.000 0.818 49 E CB 0.057 29.733 29.700 -0.040 0.000 0.741 49 E HN 0.620 nan 8.360 nan 0.000 0.477 50 D N 0.475 120.861 120.400 -0.024 0.000 2.347 50 D HA -0.055 4.626 4.640 0.069 0.000 0.213 50 D C 0.423 176.717 176.300 -0.011 0.000 0.985 50 D CA 0.337 54.328 54.000 -0.014 0.000 0.879 50 D CB 0.179 40.975 40.800 -0.006 0.000 0.919 50 D HN -0.044 nan 8.370 nan 0.000 0.526 51 K N 1.391 121.782 120.400 -0.016 0.000 2.098 51 K HA 0.226 4.587 4.320 0.069 0.000 0.257 51 K C 0.641 177.234 176.600 -0.011 0.000 0.999 51 K CA -0.431 55.851 56.287 -0.009 0.000 0.924 51 K CB 1.466 33.962 32.500 -0.008 0.000 1.028 51 K HN 0.092 nan 8.250 nan 0.000 0.466 52 S N 0.895 116.594 115.700 -0.002 0.000 2.585 52 S HA 0.109 4.620 4.470 0.069 0.000 0.273 52 S C -1.471 173.129 174.600 -0.000 0.000 1.339 52 S CA -1.024 57.176 58.200 -0.001 0.000 1.028 52 S CB 0.745 63.948 63.200 0.005 0.000 0.906 52 S HN 0.393 nan 8.310 nan 0.000 0.528 53 P HA -0.101 nan 4.420 nan 0.000 0.219 53 P C 0.336 177.648 177.300 0.019 0.000 1.146 53 P CA 1.378 64.481 63.100 0.005 0.000 0.808 53 P CB -0.271 31.432 31.700 0.005 0.000 0.779 54 D N -1.082 119.330 120.400 0.020 0.000 2.388 54 D HA 0.018 4.699 4.640 0.069 0.000 0.221 54 D C 0.401 176.719 176.300 0.029 0.000 1.133 54 D CA -0.342 53.674 54.000 0.027 0.000 0.831 54 D CB -0.611 40.201 40.800 0.022 0.000 0.962 54 D HN 0.096 nan 8.370 nan 0.000 0.502 55 S N -0.272 115.445 115.700 0.028 0.000 2.600 55 S HA 0.235 4.746 4.470 0.069 0.000 0.265 55 S C -1.544 173.085 174.600 0.048 0.000 1.325 55 S CA -0.876 57.343 58.200 0.032 0.000 1.002 55 S CB 1.312 64.529 63.200 0.027 0.000 0.921 55 S HN -0.187 nan 8.310 nan 0.000 0.554 56 P HA -0.092 nan 4.420 nan 0.000 0.215 56 P C 1.048 178.408 177.300 0.099 0.000 1.153 56 P CA 1.259 64.397 63.100 0.065 0.000 0.853 56 P CB -0.002 31.732 31.700 0.056 0.000 0.788 57 E N -1.230 119.032 120.200 0.104 0.000 2.051 57 E HA -0.135 4.256 4.350 0.069 0.000 0.192 57 E C 2.041 178.698 176.600 0.096 0.000 0.991 57 E CA 1.252 57.741 56.400 0.148 0.000 0.799 57 E CB -0.970 28.812 29.700 0.136 0.000 0.748 57 E HN 0.139 nan 8.360 nan 0.000 0.449 58 M N 0.488 120.119 119.600 0.053 0.000 2.117 58 M HA -0.118 4.403 4.480 0.069 0.000 0.262 58 M C 1.890 178.279 176.300 0.149 0.000 1.065 58 M CA 1.522 56.857 55.300 0.059 0.000 1.114 58 M CB -0.684 31.933 32.600 0.029 0.000 1.361 58 M HN 0.034 nan 8.290 nan 0.000 0.408 59 K N -0.131 120.343 120.400 0.123 0.000 2.097 59 K HA -0.190 4.171 4.320 0.069 0.000 0.206 59 K C 1.668 178.377 176.600 0.182 0.000 1.049 59 K CA 1.576 57.942 56.287 0.132 0.000 0.933 59 K CB -0.207 32.346 32.500 0.089 0.000 0.717 59 K HN 0.241 nan 8.250 nan 0.000 0.442 60 D N 0.239 120.765 120.400 0.211 0.000 2.144 60 D HA -0.172 4.509 4.640 0.069 0.000 0.200 60 D C 1.632 178.161 176.300 0.381 0.000 0.978 60 D CA 0.724 54.917 54.000 0.322 0.000 0.833 60 D CB -0.010 41.015 40.800 0.376 0.000 0.961 60 D HN 0.125 nan 8.370 nan 0.000 0.470 61 F N 1.260 121.217 119.950 0.012 0.000 2.095 61 F HA -0.079 4.479 4.527 0.052 0.000 0.298 61 F C 2.219 178.038 175.800 0.033 0.000 1.104 61 F CA 1.516 59.408 58.000 -0.181 0.000 1.232 61 F CB -0.170 38.549 39.000 -0.468 0.000 0.987 61 F HN -0.161 nan 8.300 nan 0.000 0.475 62 R N -0.829 119.728 120.500 0.096 0.000 2.081 62 R HA -0.209 4.173 4.340 0.069 0.000 0.235 62 R C 2.488 178.789 176.300 0.001 0.000 1.131 62 R CA 1.439 57.578 56.100 0.064 0.000 0.960 62 R CB -1.121 29.267 30.300 0.147 0.000 0.856 62 R HN 0.505 nan 8.270 nan 0.000 0.436 63 H N 0.242 119.287 119.070 -0.042 0.000 2.422 63 H HA -0.102 4.494 4.556 0.067 0.000 0.298 63 H C 1.885 177.050 175.328 -0.271 0.000 1.098 63 H CA 1.646 57.653 56.048 -0.068 0.000 1.315 63 H CB -0.020 29.764 29.762 0.037 0.000 1.382 63 H HN 0.309 nan 8.280 nan 0.000 0.523 64 G N -0.108 108.289 108.800 -0.672 0.000 2.442 64 G HA2 -0.262 3.739 3.960 0.069 0.000 0.219 64 G HA3 -0.262 3.739 3.960 0.069 0.000 0.219 64 G C 1.475 175.690 174.900 -1.141 0.000 1.141 64 G CA 0.744 44.899 45.100 -1.576 0.000 0.763 64 G HN 0.390 nan 8.290 nan 0.000 0.554 65 F N 1.066 120.667 119.950 -0.581 0.000 2.259 65 F HA 0.057 4.628 4.527 0.074 0.000 0.298 65 F C 2.420 178.029 175.800 -0.319 0.000 1.088 65 F CA 0.925 58.685 58.000 -0.400 0.000 1.358 65 F CB 0.076 38.874 39.000 -0.336 0.000 1.040 65 F HN 0.040 nan 8.300 nan 0.000 0.505 66 D N 0.600 120.878 120.400 -0.203 0.000 2.117 66 D HA -0.139 4.542 4.640 0.069 0.000 0.198 66 D C 2.400 178.554 176.300 -0.243 0.000 0.982 66 D CA 1.263 55.154 54.000 -0.181 0.000 0.828 66 D CB -0.322 40.387 40.800 -0.152 0.000 0.967 66 D HN 0.267 nan 8.370 nan 0.000 0.464 67 I N 0.421 120.743 120.570 -0.413 0.000 2.179 67 I HA -0.242 3.969 4.170 0.069 0.000 0.242 67 I C 2.444 178.434 176.117 -0.212 0.000 1.088 67 I CA 0.513 61.626 61.300 -0.312 0.000 1.357 67 I CB -0.132 37.654 38.000 -0.358 0.000 1.051 67 I HN -0.025 nan 8.210 nan 0.000 0.409 68 L N 0.324 121.397 121.223 -0.250 0.000 2.046 68 L HA -0.177 4.204 4.340 0.069 0.000 0.208 68 L C 2.415 179.234 176.870 -0.084 0.000 1.077 68 L CA 1.630 56.376 54.840 -0.158 0.000 0.747 68 L CB -0.307 41.649 42.059 -0.171 0.000 0.896 68 L HN -0.031 nan 8.230 nan 0.000 0.432 69 V N -0.308 119.564 119.914 -0.069 0.000 2.343 69 V HA -0.224 3.937 4.120 0.069 0.000 0.247 69 V C 2.556 178.623 176.094 -0.045 0.000 1.051 69 V CA 1.811 64.086 62.300 -0.042 0.000 1.036 69 V CB -1.474 30.330 31.823 -0.031 0.000 0.654 69 V HN 0.637 nan 8.190 nan 0.000 0.451 70 G N -1.231 107.534 108.800 -0.059 0.000 2.422 70 G HA2 -0.263 3.738 3.960 0.069 0.000 0.218 70 G HA3 -0.263 3.738 3.960 0.069 0.000 0.218 70 G C 1.499 176.376 174.900 -0.038 0.000 1.146 70 G CA 0.748 45.822 45.100 -0.044 0.000 0.769 70 G HN 0.548 nan 8.290 nan 0.000 0.547 71 Q N -0.308 119.464 119.800 -0.047 0.000 2.079 71 Q HA 0.045 4.426 4.340 0.069 0.000 0.200 71 Q C 2.608 178.591 176.000 -0.029 0.000 0.974 71 Q CA 0.850 56.630 55.803 -0.037 0.000 0.840 71 Q CB -0.168 28.542 28.738 -0.045 0.000 0.898 71 Q HN 0.510 nan 8.270 nan 0.000 0.430 72 I N 1.168 121.721 120.570 -0.030 0.000 2.208 72 I HA -0.295 3.917 4.170 0.069 0.000 0.245 72 I C 1.577 177.684 176.117 -0.017 0.000 1.097 72 I CA 1.091 62.378 61.300 -0.021 0.000 1.363 72 I CB -0.242 37.747 38.000 -0.019 0.000 1.051 72 I HN 0.163 nan 8.210 nan 0.000 0.413 73 D N 0.753 121.141 120.400 -0.019 0.000 2.144 73 D HA -0.176 4.505 4.640 0.069 0.000 0.199 73 D C 1.780 178.073 176.300 -0.013 0.000 0.984 73 D CA 1.199 55.191 54.000 -0.015 0.000 0.834 73 D CB -0.370 40.421 40.800 -0.015 0.000 0.955 73 D HN 0.294 nan 8.370 nan 0.000 0.465 74 D N 0.314 120.706 120.400 -0.014 0.000 2.117 74 D HA -0.089 4.593 4.640 0.069 0.000 0.197 74 D C 1.996 178.290 176.300 -0.010 0.000 0.987 74 D CA 1.299 55.292 54.000 -0.011 0.000 0.829 74 D CB -0.270 40.523 40.800 -0.012 0.000 0.961 74 D HN 0.150 nan 8.370 nan 0.000 0.460 75 A N 0.423 123.236 122.820 -0.011 0.000 1.930 75 A HA -0.057 4.304 4.320 0.069 0.000 0.217 75 A C 2.354 179.933 177.584 -0.008 0.000 1.175 75 A CA 0.626 52.657 52.037 -0.009 0.000 0.627 75 A CB -0.665 18.328 19.000 -0.010 0.000 0.815 75 A HN 0.197 nan 8.150 nan 0.000 0.443 76 L N -1.036 120.182 121.223 -0.009 0.000 2.083 76 L HA -0.188 4.194 4.340 0.069 0.000 0.209 76 L C 2.591 179.457 176.870 -0.006 0.000 1.083 76 L CA 1.789 56.625 54.840 -0.007 0.000 0.752 76 L CB -0.275 41.780 42.059 -0.008 0.000 0.899 76 L HN 0.383 nan 8.230 nan 0.000 0.433 77 K N 0.225 120.621 120.400 -0.006 0.000 2.063 77 K HA -0.184 4.178 4.320 0.069 0.000 0.208 77 K C 1.999 178.597 176.600 -0.005 0.000 1.048 77 K CA 1.374 57.658 56.287 -0.005 0.000 0.928 77 K CB -0.120 32.377 32.500 -0.005 0.000 0.713 77 K HN 0.167 nan 8.250 nan 0.000 0.442 78 L N -0.267 120.953 121.223 -0.005 0.000 2.027 78 L HA -0.151 4.231 4.340 0.069 0.000 0.206 78 L C 2.494 179.361 176.870 -0.004 0.000 1.074 78 L CA 1.305 56.142 54.840 -0.004 0.000 0.745 78 L CB -0.617 41.439 42.059 -0.004 0.000 0.898 78 L HN 0.274 nan 8.230 nan 0.000 0.433 79 A N 0.334 123.151 122.820 -0.004 0.000 1.908 79 A HA -0.273 4.088 4.320 0.069 0.000 0.218 79 A C 1.980 179.562 177.584 -0.003 0.000 1.181 79 A CA 2.366 54.401 52.037 -0.004 0.000 0.627 79 A CB -0.962 18.036 19.000 -0.004 0.000 0.818 79 A HN 0.531 nan 8.150 nan 0.000 0.445 80 N N -0.489 118.209 118.700 -0.004 0.000 2.364 80 N HA -0.119 4.662 4.740 0.069 0.000 0.183 80 N C 1.231 176.740 175.510 -0.003 0.000 1.022 80 N CA 1.160 54.208 53.050 -0.003 0.000 0.883 80 N CB -0.093 38.392 38.487 -0.004 0.000 0.965 80 N HN 0.652 nan 8.380 nan 0.000 0.438 81 E N -0.750 119.448 120.200 -0.003 0.000 2.479 81 E HA 0.119 4.510 4.350 0.069 0.000 0.193 81 E C 0.960 177.559 176.600 -0.002 0.000 1.049 81 E CA 0.118 56.517 56.400 -0.002 0.000 0.870 81 E CB 0.438 30.137 29.700 -0.002 0.000 0.944 81 E HN 0.370 nan 8.360 nan 0.000 0.492 82 G N 2.241 111.040 108.800 -0.002 0.000 2.159 82 G HA2 -0.332 3.669 3.960 0.069 0.000 0.256 82 G HA3 -0.332 3.669 3.960 0.069 0.000 0.256 82 G C 0.167 175.066 174.900 -0.002 0.000 0.977 82 G CA 0.038 45.137 45.100 -0.002 0.000 0.652 82 G HN 0.189 nan 8.290 nan 0.000 0.531 83 K N 1.150 121.549 120.400 -0.002 0.000 2.187 83 K HA 0.447 4.808 4.320 0.069 0.000 0.242 83 K C 1.734 178.333 176.600 -0.002 0.000 1.179 83 K CA -0.222 56.063 56.287 -0.002 0.000 1.097 83 K CB 0.941 33.440 32.500 -0.002 0.000 1.634 83 K HN 0.144 nan 8.250 nan 0.000 0.335 84 V N 1.607 121.520 119.914 -0.002 0.000 2.255 84 V HA -0.315 3.846 4.120 0.069 0.000 0.247 84 V C 2.344 178.436 176.094 -0.002 0.000 1.051 84 V CA 1.778 64.077 62.300 -0.002 0.000 1.018 84 V CB -0.351 31.471 31.823 -0.001 0.000 0.641 84 V HN 0.568 nan 8.190 nan 0.000 0.445 85 K N 0.338 120.737 120.400 -0.002 0.000 2.032 85 K HA -0.225 4.137 4.320 0.069 0.000 0.209 85 K C 2.021 178.619 176.600 -0.002 0.000 1.048 85 K CA 1.824 58.110 56.287 -0.002 0.000 0.927 85 K CB -0.253 32.246 32.500 -0.001 0.000 0.712 85 K HN 0.502 nan 8.250 nan 0.000 0.441 86 E N -0.105 120.093 120.200 -0.002 0.000 2.110 86 E HA -0.120 4.272 4.350 0.069 0.000 0.193 86 E C 1.848 178.445 176.600 -0.004 0.000 0.988 86 E CA 1.342 57.741 56.400 -0.003 0.000 0.804 86 E CB -0.349 29.349 29.700 -0.003 0.000 0.745 86 E HN 0.424 nan 8.360 nan 0.000 0.458 87 A N 0.767 123.584 122.820 -0.004 0.000 1.898 87 A HA -0.259 4.102 4.320 0.069 0.000 0.216 87 A C 2.081 179.662 177.584 -0.005 0.000 1.181 87 A CA 1.592 53.627 52.037 -0.004 0.000 0.620 87 A CB -0.495 18.503 19.000 -0.004 0.000 0.819 87 A HN 0.217 nan 8.150 nan 0.000 0.442 88 Q N -0.591 119.207 119.800 -0.004 0.000 2.084 88 Q HA -0.086 4.295 4.340 0.069 0.000 0.202 88 Q C 2.405 178.403 176.000 -0.004 0.000 0.978 88 Q CA 1.433 57.234 55.803 -0.003 0.000 0.844 88 Q CB -0.395 28.342 28.738 -0.002 0.000 0.898 88 Q HN 0.685 nan 8.270 nan 0.000 0.426 89 A N 1.024 123.841 122.820 -0.004 0.000 1.902 89 A HA -0.110 4.252 4.320 0.069 0.000 0.217 89 A C 2.292 179.872 177.584 -0.006 0.000 1.181 89 A CA 1.538 53.573 52.037 -0.004 0.000 0.623 89 A CB -0.803 18.195 19.000 -0.004 0.000 0.818 89 A HN 0.397 nan 8.150 nan 0.000 0.443 90 A N -0.210 122.606 122.820 -0.007 0.000 1.933 90 A HA 0.180 4.541 4.320 0.069 0.000 0.218 90 A C 2.433 180.011 177.584 -0.011 0.000 1.175 90 A CA 1.945 53.977 52.037 -0.009 0.000 0.628 90 A CB -0.851 18.143 19.000 -0.009 0.000 0.814 90 A HN 1.035 nan 8.150 nan 0.000 0.444 91 A N -0.686 122.128 122.820 -0.010 0.000 2.014 91 A HA -0.072 4.290 4.320 0.069 0.000 0.218 91 A C 1.856 179.433 177.584 -0.011 0.000 1.163 91 A CA 1.421 53.452 52.037 -0.011 0.000 0.652 91 A CB -0.334 18.662 19.000 -0.008 0.000 0.808 91 A HN 0.406 nan 8.150 nan 0.000 0.449 92 E N 0.184 120.378 120.200 -0.009 0.000 2.204 92 E HA -0.214 4.178 4.350 0.069 0.000 0.195 92 E C 1.941 178.534 176.600 -0.013 0.000 0.990 92 E CA 1.214 57.609 56.400 -0.009 0.000 0.821 92 E CB -0.303 29.393 29.700 -0.006 0.000 0.750 92 E HN 0.785 nan 8.360 nan 0.000 0.477 93 Q N -0.018 119.773 119.800 -0.014 0.000 2.364 93 Q HA -0.028 4.354 4.340 0.069 0.000 0.207 93 Q C 2.212 178.197 176.000 -0.025 0.000 0.970 93 Q CA 0.451 56.243 55.803 -0.017 0.000 0.888 93 Q CB -0.059 28.670 28.738 -0.015 0.000 0.951 93 Q HN 0.269 nan 8.270 nan 0.000 0.469 94 L N 0.265 121.471 121.223 -0.029 0.000 2.131 94 L HA -0.217 4.165 4.340 0.069 0.000 0.210 94 L C 1.989 178.830 176.870 -0.048 0.000 1.092 94 L CA 1.216 56.031 54.840 -0.042 0.000 0.759 94 L CB -0.328 41.710 42.059 -0.035 0.000 0.903 94 L HN 0.146 nan 8.230 nan 0.000 0.435 95 K N -0.595 119.783 120.400 -0.035 0.000 2.148 95 K HA -0.099 4.263 4.320 0.069 0.000 0.204 95 K C 2.087 178.662 176.600 -0.042 0.000 1.050 95 K CA 1.604 57.868 56.287 -0.039 0.000 0.942 95 K CB -0.270 32.217 32.500 -0.021 0.000 0.724 95 K HN 0.250 nan 8.250 nan 0.000 0.446 96 T N 0.782 115.319 114.554 -0.029 0.000 2.746 96 T HA -0.121 4.271 4.350 0.069 0.000 0.267 96 T C 1.921 176.611 174.700 -0.016 0.000 1.039 96 T CA 1.760 63.848 62.100 -0.021 0.000 1.142 96 T CB -0.348 68.512 68.868 -0.012 0.000 0.866 96 T HN 0.265 nan 8.240 nan 0.000 0.444 97 T N 1.794 116.339 114.554 -0.015 0.000 2.708 97 T HA -0.112 4.280 4.350 0.069 0.000 0.266 97 T C 2.019 176.721 174.700 0.004 0.000 1.037 97 T CA 1.185 63.297 62.100 0.021 0.000 1.146 97 T CB -0.214 68.616 68.868 -0.063 0.000 0.865 97 T HN 0.330 nan 8.240 nan 0.000 0.435 98 R N 1.324 121.754 120.500 -0.115 0.000 2.094 98 R HA -0.142 4.239 4.340 0.069 0.000 0.239 98 R C 2.145 178.276 176.300 -0.281 0.000 1.137 98 R CA 2.124 58.052 56.100 -0.287 0.000 0.943 98 R CB -0.468 29.669 30.300 -0.272 0.000 0.850 98 R HN 0.539 nan 8.270 nan 0.000 0.433 99 N N -0.251 118.375 118.700 -0.124 0.000 2.120 99 N HA -0.159 4.623 4.740 0.069 0.000 0.188 99 N C 1.833 177.321 175.510 -0.036 0.000 1.024 99 N CA 0.966 53.986 53.050 -0.051 0.000 0.852 99 N CB -0.143 38.330 38.487 -0.023 0.000 1.003 99 N HN 0.319 nan 8.380 nan 0.000 0.424 100 A N 0.665 123.456 122.820 -0.048 0.000 1.873 100 A HA -0.132 4.230 4.320 0.069 0.000 0.215 100 A C 1.679 179.117 177.584 -0.243 0.000 1.186 100 A CA 1.162 53.118 52.037 -0.134 0.000 0.616 100 A CB -0.817 18.100 19.000 -0.139 0.000 0.823 100 A HN 0.325 nan 8.150 nan 0.000 0.442 101 Y N -0.824 119.432 120.300 -0.073 0.000 2.337 101 Y HA -0.097 4.491 4.550 0.063 0.000 0.293 101 Y C 2.400 178.380 175.900 0.133 0.000 1.123 101 Y CA 1.573 59.675 58.100 0.002 0.000 1.201 101 Y CB -0.377 38.048 38.460 -0.058 0.000 1.011 101 Y HN 0.512 nan 8.280 nan 0.000 0.545 102 H N -1.382 117.755 119.070 0.112 0.000 2.357 102 H HA -0.200 4.364 4.556 0.013 0.000 0.301 102 H C 2.128 177.460 175.328 0.006 0.000 1.082 102 H CA 0.946 57.049 56.048 0.092 0.000 1.342 102 H CB 0.178 29.984 29.762 0.073 0.000 1.389 102 H HN 0.211 nan 8.280 nan 0.000 0.511 103 Q N 1.863 121.703 119.800 0.067 0.000 2.096 103 Q HA -0.156 4.225 4.340 0.069 0.000 0.204 103 Q C 1.722 177.645 176.000 -0.129 0.000 0.982 103 Q CA 1.774 57.554 55.803 -0.038 0.000 0.850 103 Q CB 0.063 28.755 28.738 -0.077 0.000 0.901 103 Q HN 0.362 nan 8.270 nan 0.000 0.422 104 K N -1.497 118.737 120.400 -0.277 0.000 2.076 104 K HA -0.063 4.298 4.320 0.069 0.000 0.204 104 K C 1.233 177.504 176.600 -0.550 0.000 1.051 104 K CA 1.376 57.318 56.287 -0.575 0.000 0.949 104 K CB 0.103 31.895 32.500 -1.180 0.000 0.726 104 K HN 0.349 nan 8.250 nan 0.000 0.443 105 Y N -0.367 120.014 120.300 0.135 0.000 2.527 105 Y HA 0.223 4.819 4.550 0.076 0.000 0.247 105 Y C 1.090 177.060 175.900 0.118 0.000 1.138 105 Y CA -0.845 57.347 58.100 0.154 0.000 1.228 105 Y CB 0.669 39.317 38.460 0.312 0.000 1.252 105 Y HN -0.129 nan 8.280 nan 0.000 0.531 106 R N 0.000 120.619 120.500 0.198 0.000 2.786 106 R HA 0.000 4.381 4.340 0.069 0.000 0.208 106 R CA 0.000 56.139 56.100 0.065 0.000 0.921 106 R CB 0.000 30.230 30.300 -0.117 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535