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 3c62_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 0.376 120.779 120.400 0.006 0.000 2.472 2 D HA 0.149 4.785 4.640 -0.007 0.000 0.237 2 D C 1.412 177.727 176.300 0.025 0.000 1.141 2 D CA 0.204 54.212 54.000 0.013 0.000 0.875 2 D CB 0.525 41.334 40.800 0.014 0.000 1.192 2 D HN 0.503 nan 8.370 nan 0.000 0.450 3 L N 2.778 124.024 121.223 0.038 0.000 2.051 3 L HA -0.250 4.086 4.340 -0.007 0.000 0.214 3 L C 1.669 178.588 176.870 0.082 0.000 1.076 3 L CA 1.773 56.656 54.840 0.072 0.000 0.758 3 L CB -0.204 41.919 42.059 0.107 0.000 0.890 3 L HN 0.640 nan 8.230 nan 0.000 0.433 4 E N -0.567 119.669 120.200 0.061 0.000 2.150 4 E HA -0.205 4.141 4.350 -0.007 0.000 0.193 4 E C 1.691 178.318 176.600 0.045 0.000 0.985 4 E CA 1.127 57.560 56.400 0.054 0.000 0.814 4 E CB 0.029 29.750 29.700 0.034 0.000 0.752 4 E HN 0.521 nan 8.360 nan 0.000 0.466 5 D N 0.461 120.882 120.400 0.035 0.000 2.144 5 D HA -0.095 4.541 4.640 -0.007 0.000 0.200 5 D C 1.555 177.874 176.300 0.032 0.000 0.978 5 D CA 0.651 54.667 54.000 0.027 0.000 0.833 5 D CB -0.162 40.648 40.800 0.017 0.000 0.961 5 D HN 0.106 nan 8.370 nan 0.000 0.470 6 N N 0.288 119.010 118.700 0.037 0.000 2.188 6 N HA -0.065 4.671 4.740 -0.007 0.000 0.184 6 N C 1.816 177.368 175.510 0.070 0.000 1.018 6 N CA 0.578 53.651 53.050 0.039 0.000 0.858 6 N CB -0.123 38.377 38.487 0.021 0.000 0.989 6 N HN 0.158 nan 8.380 nan 0.000 0.426 7 M N 0.849 120.506 119.600 0.095 0.000 2.213 7 M HA -0.108 4.368 4.480 -0.007 0.000 0.263 7 M C 1.995 178.344 176.300 0.083 0.000 1.062 7 M CA 1.122 56.494 55.300 0.120 0.000 1.105 7 M CB -0.916 31.763 32.600 0.132 0.000 1.385 7 M HN 0.092 nan 8.290 nan 0.000 0.417 8 E N 0.316 120.550 120.200 0.057 0.000 2.072 8 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 8 E C 1.742 178.366 176.600 0.039 0.000 0.985 8 E CA 2.071 58.496 56.400 0.042 0.000 0.801 8 E CB -0.349 29.369 29.700 0.030 0.000 0.750 8 E HN 0.388 nan 8.360 nan 0.000 0.452 9 T N 1.079 115.655 114.554 0.038 0.000 2.746 9 T HA -0.124 4.222 4.350 -0.007 0.000 0.267 9 T C 1.552 176.274 174.700 0.037 0.000 1.039 9 T CA 1.213 63.332 62.100 0.031 0.000 1.142 9 T CB -0.277 68.606 68.868 0.025 0.000 0.866 9 T HN 0.059 nan 8.240 nan 0.000 0.444 10 L N 1.573 122.828 121.223 0.053 0.000 2.017 10 L HA -0.009 4.327 4.340 -0.007 0.000 0.208 10 L C 2.263 179.163 176.870 0.050 0.000 1.073 10 L CA 1.548 56.423 54.840 0.058 0.000 0.745 10 L CB -1.257 40.855 42.059 0.088 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 N N -0.559 118.175 118.700 0.056 0.000 2.058 11 N HA -0.186 4.550 4.740 -0.007 0.000 0.191 11 N C 1.574 177.104 175.510 0.033 0.000 1.037 11 N CA 1.479 54.559 53.050 0.049 0.000 0.848 11 N CB -0.055 38.463 38.487 0.051 0.000 1.021 11 N HN 0.249 nan 8.380 nan 0.000 0.422 12 D N -0.177 120.240 120.400 0.028 0.000 2.123 12 D HA -0.108 4.528 4.640 -0.007 0.000 0.196 12 D C 1.362 177.672 176.300 0.017 0.000 0.992 12 D CA 1.030 55.042 54.000 0.020 0.000 0.833 12 D CB -0.544 40.267 40.800 0.017 0.000 0.954 12 D HN 0.351 nan 8.370 nan 0.000 0.455 13 N N 0.013 118.723 118.700 0.018 0.000 2.381 13 N HA -0.101 4.635 4.740 -0.007 0.000 0.182 13 N C 1.538 177.056 175.510 0.012 0.000 1.025 13 N CA 0.119 53.177 53.050 0.013 0.000 0.888 13 N CB -0.046 38.450 38.487 0.014 0.000 0.965 13 N HN 0.021 nan 8.380 nan 0.000 0.438 14 L N 1.295 122.527 121.223 0.016 0.000 2.083 14 L HA -0.108 4.228 4.340 -0.007 0.000 0.209 14 L C 1.651 178.527 176.870 0.010 0.000 1.083 14 L CA 1.692 56.539 54.840 0.013 0.000 0.752 14 L CB -0.439 41.630 42.059 0.016 0.000 0.899 14 L HN 0.102 nan 8.230 nan 0.000 0.433 15 K N -1.606 118.800 120.400 0.011 0.000 2.025 15 K HA -0.096 4.220 4.320 -0.007 0.000 0.207 15 K C 1.965 178.569 176.600 0.006 0.000 1.049 15 K CA 1.290 57.582 56.287 0.009 0.000 0.933 15 K CB -0.404 32.102 32.500 0.010 0.000 0.714 15 K HN 0.116 nan 8.250 nan 0.000 0.438 16 V N 2.071 121.989 119.914 0.006 0.000 2.282 16 V HA -0.277 3.839 4.120 -0.007 0.000 0.249 16 V C 2.201 178.296 176.094 0.002 0.000 1.057 16 V CA 1.781 64.083 62.300 0.004 0.000 1.032 16 V CB -0.468 31.358 31.823 0.004 0.000 0.645 16 V HN 0.286 nan 8.190 nan 0.000 0.447 17 I N -0.253 120.318 120.570 0.002 0.000 2.226 17 I HA -0.253 3.913 4.170 -0.007 0.000 0.245 17 I C 2.597 178.714 176.117 0.000 0.000 1.100 17 I CA 1.892 63.192 61.300 0.000 0.000 1.374 17 I CB -0.372 37.628 38.000 0.000 0.000 1.057 17 I HN 0.418 nan 8.210 nan 0.000 0.413 18 E N 1.495 121.696 120.200 0.002 0.000 2.110 18 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 18 E C 1.794 178.394 176.600 0.001 0.000 0.988 18 E CA 1.129 57.530 56.400 0.001 0.000 0.804 18 E CB 0.163 29.864 29.700 0.003 0.000 0.745 18 E HN 0.411 nan 8.360 nan 0.000 0.458 19 K N 0.187 120.588 120.400 0.002 0.000 2.444 19 K HA 0.174 4.490 4.320 -0.007 0.000 0.193 19 K C 0.293 176.893 176.600 0.000 0.000 1.024 19 K CA 0.048 56.336 56.287 0.001 0.000 1.077 19 K CB 0.601 33.102 32.500 0.002 0.000 0.833 19 K HN 0.046 nan 8.250 nan 0.000 0.517 20 A N 1.814 124.634 122.820 -0.000 0.000 2.531 20 A HA -0.047 4.269 4.320 -0.007 0.000 0.236 20 A C 0.325 177.908 177.584 -0.002 0.000 1.062 20 A CA 0.054 52.090 52.037 -0.001 0.000 0.760 20 A CB 0.230 19.229 19.000 -0.003 0.000 0.995 20 A HN 0.091 nan 8.150 nan 0.000 0.501 21 D N 0.129 120.528 120.400 -0.002 0.000 2.262 21 D HA 0.012 4.648 4.640 -0.007 0.000 0.212 21 D C 0.668 176.967 176.300 -0.003 0.000 0.964 21 D CA 1.267 55.266 54.000 -0.002 0.000 0.875 21 D CB 0.136 40.935 40.800 -0.002 0.000 0.996 21 D HN 0.841 nan 8.370 nan 0.000 0.497 22 N N -1.064 117.634 118.700 -0.003 0.000 3.038 22 N HA 0.422 5.158 4.740 -0.007 0.000 0.307 22 N C 0.677 176.184 175.510 -0.006 0.000 1.441 22 N CA -0.502 52.545 53.050 -0.004 0.000 0.772 22 N CB 1.750 40.234 38.487 -0.004 0.000 1.651 22 N HN -0.173 nan 8.380 nan 0.000 0.593 23 A N 0.229 123.045 122.820 -0.007 0.000 1.930 23 A HA 0.028 4.344 4.320 -0.007 0.000 0.217 23 A C 2.262 179.839 177.584 -0.012 0.000 1.175 23 A CA 2.035 54.067 52.037 -0.010 0.000 0.627 23 A CB -1.279 17.715 19.000 -0.010 0.000 0.815 23 A HN 0.804 nan 8.150 nan 0.000 0.443 24 A N -0.482 122.332 122.820 -0.010 0.000 1.892 24 A HA -0.289 4.027 4.320 -0.007 0.000 0.218 24 A C 2.127 179.705 177.584 -0.010 0.000 1.188 24 A CA 1.945 53.976 52.037 -0.011 0.000 0.631 24 A CB -0.652 18.343 19.000 -0.008 0.000 0.822 24 A HN 0.661 nan 8.150 nan 0.000 0.447 25 Q N -0.813 118.983 119.800 -0.008 0.000 2.119 25 Q HA -0.061 4.275 4.340 -0.007 0.000 0.201 25 Q C 2.112 178.108 176.000 -0.007 0.000 0.972 25 Q CA 1.417 57.216 55.803 -0.007 0.000 0.847 25 Q CB -0.239 28.497 28.738 -0.004 0.000 0.903 25 Q HN 0.510 nan 8.270 nan 0.000 0.433 26 V N 1.247 121.155 119.914 -0.009 0.000 2.358 26 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 26 V C 1.965 178.050 176.094 -0.014 0.000 1.047 26 V CA 1.692 63.986 62.300 -0.010 0.000 1.035 26 V CB -0.375 31.442 31.823 -0.010 0.000 0.658 26 V HN 0.290 nan 8.190 nan 0.000 0.452 27 K N -0.131 120.258 120.400 -0.019 0.000 2.057 27 K HA -0.203 4.113 4.320 -0.007 0.000 0.206 27 K C 2.062 178.649 176.600 -0.021 0.000 1.050 27 K CA 1.583 57.854 56.287 -0.026 0.000 0.935 27 K CB -0.380 32.102 32.500 -0.031 0.000 0.715 27 K HN 0.481 nan 8.250 nan 0.000 0.439 28 D N 0.956 121.347 120.400 -0.015 0.000 2.097 28 D HA -0.153 4.483 4.640 -0.007 0.000 0.195 28 D C 1.820 178.115 176.300 -0.008 0.000 0.989 28 D CA 1.366 55.359 54.000 -0.012 0.000 0.827 28 D CB 0.163 40.958 40.800 -0.009 0.000 0.966 28 D HN 0.152 nan 8.370 nan 0.000 0.456 29 A N 0.904 123.720 122.820 -0.006 0.000 1.898 29 A HA -0.087 4.229 4.320 -0.007 0.000 0.216 29 A C 2.618 180.200 177.584 -0.002 0.000 1.181 29 A CA 0.787 52.822 52.037 -0.002 0.000 0.620 29 A CB -0.784 18.215 19.000 -0.001 0.000 0.819 29 A HN 0.329 nan 8.150 nan 0.000 0.442 30 L N -0.698 120.520 121.223 -0.007 0.000 2.046 30 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 30 L C 2.742 179.608 176.870 -0.007 0.000 1.077 30 L CA 1.783 56.618 54.840 -0.008 0.000 0.747 30 L CB -0.768 41.279 42.059 -0.019 0.000 0.896 30 L HN 0.345 nan 8.230 nan 0.000 0.432 31 T N -0.715 113.832 114.554 -0.012 0.000 2.867 31 T HA -0.145 4.201 4.350 -0.007 0.000 0.268 31 T C 1.873 176.572 174.700 -0.003 0.000 1.057 31 T CA 1.006 63.100 62.100 -0.010 0.000 1.136 31 T CB -0.022 68.837 68.868 -0.015 0.000 0.874 31 T HN 0.285 nan 8.240 nan 0.000 0.466 32 K N 0.620 121.019 120.400 -0.001 0.000 2.155 32 K HA 0.121 4.437 4.320 -0.007 0.000 0.203 32 K C 2.286 178.890 176.600 0.007 0.000 1.052 32 K CA 0.886 57.174 56.287 0.002 0.000 0.948 32 K CB -0.180 32.322 32.500 0.003 0.000 0.728 32 K HN 0.367 nan 8.250 nan 0.000 0.448 33 M N 0.211 119.818 119.600 0.011 0.000 2.132 33 M HA -0.142 4.334 4.480 -0.007 0.000 0.263 33 M C 2.397 178.711 176.300 0.023 0.000 1.065 33 M CA 1.366 56.678 55.300 0.021 0.000 1.122 33 M CB -0.221 32.391 32.600 0.021 0.000 1.365 33 M HN 0.077 nan 8.290 nan 0.000 0.411 34 R N 0.718 121.229 120.500 0.018 0.000 2.091 34 R HA -0.175 4.161 4.340 -0.007 0.000 0.238 34 R C 2.057 178.362 176.300 0.007 0.000 1.136 34 R CA 1.908 58.020 56.100 0.020 0.000 0.959 34 R CB -0.310 30.002 30.300 0.019 0.000 0.856 34 R HN 0.350 nan 8.270 nan 0.000 0.437 35 A N 0.460 123.280 122.820 0.000 0.000 1.930 35 A HA -0.030 4.286 4.320 -0.007 0.000 0.217 35 A C 2.338 179.910 177.584 -0.020 0.000 1.175 35 A CA 1.514 53.544 52.037 -0.011 0.000 0.627 35 A CB -0.664 18.331 19.000 -0.009 0.000 0.815 35 A HN 0.567 nan 8.150 nan 0.000 0.443 36 A N -0.185 122.630 122.820 -0.008 0.000 1.897 36 A HA 0.249 4.565 4.320 -0.007 0.000 0.215 36 A C 2.485 180.049 177.584 -0.033 0.000 1.181 36 A CA 1.811 53.842 52.037 -0.010 0.000 0.620 36 A CB -0.937 18.074 19.000 0.018 0.000 0.821 36 A HN 0.959 nan 8.150 nan 0.000 0.443 37 A N -0.068 122.750 122.820 -0.004 0.000 1.877 37 A HA -0.047 4.269 4.320 -0.007 0.000 0.216 37 A C 2.155 179.623 177.584 -0.193 0.000 1.186 37 A CA 1.490 53.526 52.037 -0.000 0.000 0.620 37 A CB -0.659 18.413 19.000 0.121 0.000 0.822 37 A HN 0.459 nan 8.150 nan 0.000 0.443 38 L N -0.719 120.437 121.223 -0.111 0.000 2.083 38 L HA -0.204 4.132 4.340 -0.007 0.000 0.209 38 L C 2.366 179.131 176.870 -0.175 0.000 1.083 38 L CA 1.787 56.549 54.840 -0.130 0.000 0.752 38 L CB -0.505 41.517 42.059 -0.062 0.000 0.899 38 L HN 0.451 nan 8.230 nan 0.000 0.433 39 D N -0.192 120.120 120.400 -0.147 0.000 2.123 39 D HA -0.118 4.518 4.640 -0.007 0.000 0.200 39 D C 2.182 178.359 176.300 -0.204 0.000 0.976 39 D CA 1.158 55.080 54.000 -0.130 0.000 0.831 39 D CB 0.162 40.916 40.800 -0.077 0.000 0.974 39 D HN 0.209 nan 8.370 nan 0.000 0.469 40 A N 0.279 122.919 122.820 -0.300 0.000 1.940 40 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 40 A C 2.153 179.273 177.584 -0.773 0.000 1.176 40 A CA 1.833 53.607 52.037 -0.437 0.000 0.631 40 A CB -0.909 17.822 19.000 -0.449 0.000 0.814 40 A HN 0.411 nan 8.150 nan 0.000 0.446 41 Q N -0.113 119.071 119.800 -1.026 0.000 2.297 41 Q HA -0.167 4.169 4.340 -0.007 0.000 0.208 41 Q C 1.424 177.272 176.000 -0.254 0.000 0.981 41 Q CA 1.685 56.994 55.803 -0.822 0.000 0.876 41 Q CB -0.095 28.356 28.738 -0.477 0.000 0.921 41 Q HN 0.712 nan 8.270 nan 0.000 0.446 42 K N -0.491 119.798 120.400 -0.185 0.000 2.426 42 K HA 0.187 4.503 4.320 -0.007 0.000 0.193 42 K C 0.293 176.884 176.600 -0.015 0.000 1.028 42 K CA 0.171 56.418 56.287 -0.067 0.000 1.047 42 K CB 0.518 32.979 32.500 -0.065 0.000 0.821 42 K HN 0.107 nan 8.250 nan 0.000 0.513 43 A N 1.276 124.098 122.820 0.003 0.000 2.286 43 A HA 0.318 4.634 4.320 -0.007 0.000 0.286 43 A C -0.207 177.426 177.584 0.081 0.000 1.097 43 A CA -0.236 51.830 52.037 0.049 0.000 0.821 43 A CB 0.614 19.647 19.000 0.055 0.000 1.076 43 A HN 0.036 nan 8.150 nan 0.000 0.490 44 T N 3.967 118.516 114.554 -0.008 0.000 2.770 44 T HA 0.505 4.851 4.350 -0.007 0.000 0.297 44 T C -2.495 172.117 174.700 -0.147 0.000 0.997 44 T CA -0.760 61.274 62.100 -0.110 0.000 0.949 44 T CB 0.878 69.695 68.868 -0.084 0.000 0.941 44 T HN 0.576 nan 8.240 nan 0.000 0.457 45 P HA 0.223 nan 4.420 nan 0.000 0.271 45 P C -2.283 174.921 177.300 -0.159 0.000 1.218 45 P CA -1.519 61.444 63.100 -0.228 0.000 0.780 45 P CB 0.963 32.394 31.700 -0.449 0.000 0.901 46 P HA -0.194 nan 4.420 nan 0.000 0.217 46 P C 1.326 178.595 177.300 -0.052 0.000 1.162 46 P CA 2.171 65.245 63.100 -0.044 0.000 0.901 46 P CB -0.138 31.555 31.700 -0.012 0.000 0.793 47 K N -1.093 119.284 120.400 -0.039 0.000 2.442 47 K HA -0.040 4.276 4.320 -0.007 0.000 0.198 47 K C 1.345 177.908 176.600 -0.062 0.000 1.044 47 K CA 0.840 57.117 56.287 -0.017 0.000 0.948 47 K CB -0.292 32.241 32.500 0.054 0.000 0.762 47 K HN 0.273 nan 8.250 nan 0.000 0.472 48 L N -0.573 120.559 121.223 -0.152 0.000 2.966 48 L HA 0.118 4.454 4.340 -0.007 0.000 0.262 48 L C 1.186 177.967 176.870 -0.149 0.000 1.165 48 L CA -0.058 54.666 54.840 -0.192 0.000 0.978 48 L CB 0.284 42.114 42.059 -0.383 0.000 1.337 48 L HN 0.040 nan 8.230 nan 0.000 0.563 49 E N 1.240 121.372 120.200 -0.114 0.000 2.209 49 E HA -0.239 4.107 4.350 -0.007 0.000 0.196 49 E C 1.260 177.825 176.600 -0.058 0.000 0.993 49 E CA 1.586 57.937 56.400 -0.082 0.000 0.819 49 E CB 0.049 29.714 29.700 -0.059 0.000 0.745 49 E HN 0.580 nan 8.360 nan 0.000 0.477 50 D N 0.513 120.883 120.400 -0.050 0.000 2.277 50 D HA -0.069 4.567 4.640 -0.007 0.000 0.208 50 D C 0.636 176.916 176.300 -0.033 0.000 0.962 50 D CA 0.588 54.568 54.000 -0.033 0.000 0.865 50 D CB 0.050 40.836 40.800 -0.023 0.000 0.939 50 D HN -0.101 nan 8.370 nan 0.000 0.510 51 K N 0.776 121.148 120.400 -0.047 0.000 2.107 51 K HA 0.231 4.547 4.320 -0.007 0.000 0.251 51 K C 0.245 176.824 176.600 -0.036 0.000 1.012 51 K CA -0.379 55.884 56.287 -0.041 0.000 0.920 51 K CB 1.375 33.841 32.500 -0.057 0.000 1.033 51 K HN 0.049 nan 8.250 nan 0.000 0.478 52 S N 0.994 116.681 115.700 -0.021 0.000 2.584 52 S HA 0.192 4.658 4.470 -0.007 0.000 0.273 52 S C -1.710 172.885 174.600 -0.008 0.000 1.311 52 S CA -1.370 56.823 58.200 -0.012 0.000 1.034 52 S CB 0.707 63.905 63.200 -0.002 0.000 0.939 52 S HN 0.203 nan 8.310 nan 0.000 0.513 53 P HA -0.070 nan 4.420 nan 0.000 0.217 53 P C -0.302 177.017 177.300 0.032 0.000 1.148 53 P CA 1.130 64.236 63.100 0.009 0.000 0.828 53 P CB 0.033 31.739 31.700 0.010 0.000 0.783 54 D N -0.136 120.283 120.400 0.030 0.000 2.443 54 D HA 0.332 4.968 4.640 -0.007 0.000 0.221 54 D C -0.758 175.563 176.300 0.036 0.000 1.097 54 D CA -0.389 53.639 54.000 0.046 0.000 0.865 54 D CB -0.058 40.763 40.800 0.035 0.000 1.034 54 D HN -0.029 nan 8.370 nan 0.000 0.511 55 S N 2.242 117.973 115.700 0.053 0.000 2.565 55 S HA 0.410 4.876 4.470 -0.007 0.000 0.274 55 S C -2.452 172.189 174.600 0.068 0.000 1.144 55 S CA -1.079 57.143 58.200 0.038 0.000 0.849 55 S CB 1.624 64.835 63.200 0.017 0.000 1.103 55 S HN 0.046 nan 8.310 nan 0.000 0.455 56 P HA -0.100 nan 4.420 nan 0.000 0.216 56 P C 1.025 178.405 177.300 0.134 0.000 1.153 56 P CA 1.568 64.711 63.100 0.071 0.000 0.858 56 P CB 0.045 31.774 31.700 0.048 0.000 0.789 57 E N -1.317 118.939 120.200 0.095 0.000 2.031 57 E HA -0.130 4.216 4.350 -0.007 0.000 0.193 57 E C 2.030 178.613 176.600 -0.028 0.000 0.994 57 E CA 1.272 57.705 56.400 0.055 0.000 0.800 57 E CB -0.721 28.962 29.700 -0.027 0.000 0.752 57 E HN 0.118 nan 8.360 nan 0.000 0.447 58 M N 0.041 119.636 119.600 -0.009 0.000 2.229 58 M HA -0.115 4.361 4.480 -0.007 0.000 0.264 58 M C 2.199 178.596 176.300 0.161 0.000 1.063 58 M CA 1.350 56.669 55.300 0.032 0.000 1.114 58 M CB -0.771 31.835 32.600 0.010 0.000 1.387 58 M HN 0.271 nan 8.290 nan 0.000 0.420 59 H N -0.295 118.826 119.070 0.085 0.000 2.428 59 H HA -0.127 4.424 4.556 -0.007 0.000 0.296 59 H C 1.365 176.786 175.328 0.155 0.000 1.062 59 H CA 1.783 57.891 56.048 0.101 0.000 1.350 59 H CB 0.072 29.868 29.762 0.057 0.000 1.403 59 H HN 0.335 nan 8.280 nan 0.000 0.533 60 D N -0.334 120.266 120.400 0.333 0.000 2.149 60 D HA -0.152 4.484 4.640 -0.007 0.000 0.201 60 D C 2.160 178.671 176.300 0.351 0.000 0.972 60 D CA 0.490 54.710 54.000 0.366 0.000 0.835 60 D CB -0.474 40.569 40.800 0.405 0.000 0.966 60 D HN 0.217 nan 8.370 nan 0.000 0.476 61 F N 1.053 121.062 119.950 0.099 0.000 2.102 61 F HA -0.114 4.410 4.527 -0.004 0.000 0.298 61 F C 1.933 177.823 175.800 0.151 0.000 1.105 61 F CA 1.899 59.931 58.000 0.054 0.000 1.239 61 F CB -0.586 38.334 39.000 -0.133 0.000 0.991 61 F HN -0.036 nan 8.300 nan 0.000 0.474 62 D N -1.365 119.162 120.400 0.212 0.000 2.144 62 D HA -0.273 4.363 4.640 -0.007 0.000 0.199 62 D C 2.196 178.543 176.300 0.078 0.000 0.984 62 D CA 1.617 55.697 54.000 0.132 0.000 0.834 62 D CB -0.320 40.504 40.800 0.039 0.000 0.955 62 D HN 0.439 nan 8.370 nan 0.000 0.465 63 H N -0.573 118.469 119.070 -0.047 0.000 2.353 63 H HA 0.013 4.565 4.556 -0.007 0.000 0.300 63 H C 2.071 177.357 175.328 -0.070 0.000 1.090 63 H CA 2.271 58.292 56.048 -0.045 0.000 1.327 63 H CB -0.716 29.054 29.762 0.013 0.000 1.383 63 H HN 0.191 nan 8.280 nan 0.000 0.508 64 G N -0.812 107.854 108.800 -0.224 0.000 2.442 64 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.219 64 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.219 64 G C 1.487 176.086 174.900 -0.502 0.000 1.141 64 G CA 0.891 45.729 45.100 -0.438 0.000 0.763 64 G HN 0.462 nan 8.290 nan 0.000 0.554 65 F N 0.832 120.627 119.950 -0.258 0.000 2.259 65 F HA 0.056 4.579 4.527 -0.007 0.000 0.298 65 F C 2.375 178.086 175.800 -0.149 0.000 1.088 65 F CA 0.897 58.772 58.000 -0.208 0.000 1.358 65 F CB 0.117 38.990 39.000 -0.211 0.000 1.040 65 F HN 0.038 nan 8.300 nan 0.000 0.505 66 D N 0.251 120.654 120.400 0.004 0.000 2.144 66 D HA -0.137 4.499 4.640 -0.007 0.000 0.200 66 D C 2.415 178.672 176.300 -0.072 0.000 0.978 66 D CA 0.954 54.947 54.000 -0.011 0.000 0.833 66 D CB -0.119 40.694 40.800 0.021 0.000 0.961 66 D HN 0.086 nan 8.370 nan 0.000 0.470 67 I N 0.564 121.020 120.570 -0.191 0.000 2.142 67 I HA -0.203 3.963 4.170 -0.007 0.000 0.240 67 I C 2.453 178.504 176.117 -0.111 0.000 1.078 67 I CA 0.679 61.863 61.300 -0.193 0.000 1.343 67 I CB -1.128 36.690 38.000 -0.304 0.000 1.046 67 I HN 0.080 nan 8.210 nan 0.000 0.405 68 L N 0.791 121.941 121.223 -0.121 0.000 2.012 68 L HA -0.168 4.168 4.340 -0.007 0.000 0.210 68 L C 2.506 179.379 176.870 0.005 0.000 1.073 68 L CA 1.757 56.559 54.840 -0.063 0.000 0.748 68 L CB -0.717 41.302 42.059 -0.067 0.000 0.891 68 L HN -0.012 nan 8.230 nan 0.000 0.431 69 V N 0.108 120.042 119.914 0.033 0.000 2.407 69 V HA -0.212 3.904 4.120 -0.007 0.000 0.248 69 V C 2.594 178.726 176.094 0.064 0.000 1.055 69 V CA 1.719 64.050 62.300 0.052 0.000 1.049 69 V CB -1.568 30.284 31.823 0.048 0.000 0.662 69 V HN 0.658 nan 8.190 nan 0.000 0.455 70 G N -1.111 107.711 108.800 0.037 0.000 2.408 70 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.217 70 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.217 70 G C 1.494 176.455 174.900 0.102 0.000 1.150 70 G CA 0.654 45.790 45.100 0.061 0.000 0.776 70 G HN 0.546 nan 8.290 nan 0.000 0.542 71 Q N -0.305 119.524 119.800 0.049 0.000 2.119 71 Q HA 0.084 4.420 4.340 -0.007 0.000 0.201 71 Q C 2.560 178.592 176.000 0.054 0.000 0.972 71 Q CA 0.707 56.534 55.803 0.040 0.000 0.847 71 Q CB -0.133 28.605 28.738 0.000 0.000 0.903 71 Q HN 0.503 nan 8.270 nan 0.000 0.433 72 I N -0.107 120.496 120.570 0.056 0.000 2.286 72 I HA -0.284 3.882 4.170 -0.007 0.000 0.248 72 I C 2.319 178.470 176.117 0.057 0.000 1.115 72 I CA 1.265 62.592 61.300 0.045 0.000 1.392 72 I CB -0.247 37.779 38.000 0.044 0.000 1.065 72 I HN 0.275 nan 8.210 nan 0.000 0.418 73 H N 1.103 120.183 119.070 0.016 0.000 2.321 73 H HA -0.142 4.409 4.556 -0.009 0.000 0.300 73 H C 2.205 177.586 175.328 0.088 0.000 1.087 73 H CA 1.906 57.970 56.048 0.027 0.000 1.319 73 H CB 0.036 29.826 29.762 0.047 0.000 1.379 73 H HN 0.289 nan 8.280 nan 0.000 0.501 74 A N 0.862 123.778 122.820 0.160 0.000 1.877 74 A HA -0.087 4.229 4.320 -0.007 0.000 0.216 74 A C 2.635 180.256 177.584 0.062 0.000 1.186 74 A CA 1.759 53.881 52.037 0.142 0.000 0.620 74 A CB -1.441 17.623 19.000 0.108 0.000 0.822 74 A HN 0.620 nan 8.150 nan 0.000 0.443 75 A N -0.314 122.521 122.820 0.025 0.000 1.917 75 A HA -0.127 4.189 4.320 -0.007 0.000 0.219 75 A C 2.054 179.621 177.584 -0.028 0.000 1.182 75 A CA 1.740 53.779 52.037 0.002 0.000 0.633 75 A CB -0.571 18.428 19.000 -0.002 0.000 0.819 75 A HN 0.411 nan 8.150 nan 0.000 0.448 76 L N -0.856 120.315 121.223 -0.086 0.000 2.131 76 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 76 L C 2.448 179.213 176.870 -0.174 0.000 1.092 76 L CA 1.793 56.541 54.840 -0.154 0.000 0.759 76 L CB -1.607 40.304 42.059 -0.246 0.000 0.903 76 L HN 0.528 nan 8.230 nan 0.000 0.435 77 H N -0.146 118.824 119.070 -0.166 0.000 2.321 77 H HA -0.084 4.471 4.556 -0.000 0.000 0.300 77 H C 2.360 177.646 175.328 -0.069 0.000 1.087 77 H CA 1.276 57.249 56.048 -0.126 0.000 1.319 77 H CB 0.079 29.771 29.762 -0.116 0.000 1.379 77 H HN 0.289 nan 8.280 nan 0.000 0.501 78 L N -0.090 121.178 121.223 0.074 0.000 2.093 78 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 78 L C 2.925 179.802 176.870 0.011 0.000 1.085 78 L CA 0.905 55.766 54.840 0.034 0.000 0.755 78 L CB -0.531 41.540 42.059 0.021 0.000 0.904 78 L HN 0.180 nan 8.230 nan 0.000 0.435 79 A N 0.550 123.366 122.820 -0.007 0.000 1.873 79 A HA -0.195 4.121 4.320 -0.007 0.000 0.215 79 A C 1.895 179.468 177.584 -0.020 0.000 1.186 79 A CA 1.951 53.978 52.037 -0.017 0.000 0.616 79 A CB -0.661 18.321 19.000 -0.030 0.000 0.823 79 A HN 0.418 nan 8.150 nan 0.000 0.442 80 N N -0.039 118.642 118.700 -0.031 0.000 2.571 80 N HA 0.007 4.743 4.740 -0.007 0.000 0.189 80 N C 0.889 176.397 175.510 -0.004 0.000 1.154 80 N CA 0.673 53.706 53.050 -0.028 0.000 0.907 80 N CB 0.031 38.483 38.487 -0.058 0.000 0.977 80 N HN 0.646 nan 8.380 nan 0.000 0.449 81 E N -1.358 118.847 120.200 0.008 0.000 2.498 81 E HA 0.208 4.554 4.350 -0.007 0.000 0.203 81 E C 0.897 177.501 176.600 0.006 0.000 1.013 81 E CA 0.047 56.456 56.400 0.014 0.000 0.927 81 E CB 0.539 30.254 29.700 0.025 0.000 1.012 81 E HN 0.305 nan 8.360 nan 0.000 0.482 82 G N 2.279 111.079 108.800 0.001 0.000 2.217 82 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.246 82 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.246 82 G C 0.415 175.315 174.900 -0.001 0.000 0.990 82 G CA -0.010 45.089 45.100 -0.001 0.000 0.627 82 G HN 0.177 nan 8.290 nan 0.000 0.522 83 K N 1.519 121.920 120.400 0.001 0.000 2.408 83 K HA 0.423 4.739 4.320 -0.007 0.000 0.231 83 K C 1.784 178.383 176.600 -0.001 0.000 1.261 83 K CA 0.007 56.295 56.287 0.001 0.000 1.193 83 K CB 0.474 32.976 32.500 0.004 0.000 1.431 83 K HN 0.210 nan 8.250 nan 0.000 0.243 84 V N 1.381 121.294 119.914 -0.002 0.000 2.282 84 V HA -0.333 3.783 4.120 -0.007 0.000 0.249 84 V C 2.189 178.282 176.094 -0.003 0.000 1.057 84 V CA 1.751 64.049 62.300 -0.004 0.000 1.032 84 V CB -0.307 31.514 31.823 -0.004 0.000 0.645 84 V HN 0.596 nan 8.190 nan 0.000 0.447 85 K N -0.319 120.080 120.400 -0.002 0.000 2.026 85 K HA -0.198 4.118 4.320 -0.007 0.000 0.208 85 K C 2.178 178.777 176.600 -0.001 0.000 1.048 85 K CA 1.777 58.063 56.287 -0.002 0.000 0.929 85 K CB -0.209 32.291 32.500 -0.001 0.000 0.713 85 K HN 0.583 nan 8.250 nan 0.000 0.439 86 E N 0.225 120.425 120.200 -0.001 0.000 2.150 86 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 86 E C 1.954 178.554 176.600 0.001 0.000 0.985 86 E CA 0.883 57.283 56.400 0.000 0.000 0.814 86 E CB -0.037 29.664 29.700 0.001 0.000 0.752 86 E HN 0.308 nan 8.360 nan 0.000 0.466 87 A N 1.207 124.027 122.820 -0.000 0.000 1.930 87 A HA -0.206 4.110 4.320 -0.007 0.000 0.217 87 A C 2.029 179.612 177.584 -0.003 0.000 1.175 87 A CA 1.115 53.151 52.037 -0.002 0.000 0.627 87 A CB -0.263 18.734 19.000 -0.006 0.000 0.815 87 A HN 0.149 nan 8.150 nan 0.000 0.443 88 Q N -0.694 119.105 119.800 -0.003 0.000 2.119 88 Q HA -0.027 4.309 4.340 -0.007 0.000 0.201 88 Q C 2.361 178.359 176.000 -0.002 0.000 0.972 88 Q CA 1.183 56.984 55.803 -0.002 0.000 0.847 88 Q CB -0.323 28.414 28.738 -0.002 0.000 0.903 88 Q HN 0.673 nan 8.270 nan 0.000 0.433 89 A N 0.937 123.755 122.820 -0.002 0.000 1.969 89 A HA -0.056 4.260 4.320 -0.007 0.000 0.218 89 A C 2.233 179.815 177.584 -0.003 0.000 1.169 89 A CA 1.395 53.431 52.037 -0.003 0.000 0.635 89 A CB -0.554 18.444 19.000 -0.002 0.000 0.810 89 A HN 0.379 nan 8.150 nan 0.000 0.445 90 A N -0.093 122.726 122.820 -0.002 0.000 1.898 90 A HA 0.223 4.539 4.320 -0.007 0.000 0.216 90 A C 2.463 180.044 177.584 -0.004 0.000 1.181 90 A CA 1.800 53.836 52.037 -0.002 0.000 0.620 90 A CB -0.891 18.110 19.000 0.003 0.000 0.819 90 A HN 0.978 nan 8.150 nan 0.000 0.442 91 A N -0.709 122.109 122.820 -0.003 0.000 1.930 91 A HA -0.124 4.192 4.320 -0.007 0.000 0.217 91 A C 2.005 179.585 177.584 -0.007 0.000 1.175 91 A CA 1.656 53.691 52.037 -0.004 0.000 0.627 91 A CB -0.369 18.630 19.000 -0.002 0.000 0.815 91 A HN 0.421 nan 8.150 nan 0.000 0.443 92 E N -0.468 119.728 120.200 -0.006 0.000 2.072 92 E HA -0.210 4.136 4.350 -0.007 0.000 0.191 92 E C 2.211 178.804 176.600 -0.012 0.000 0.985 92 E CA 1.581 57.977 56.400 -0.007 0.000 0.801 92 E CB -0.264 29.433 29.700 -0.005 0.000 0.750 92 E HN 0.691 nan 8.360 nan 0.000 0.452 93 Q N 1.123 120.916 119.800 -0.012 0.000 2.061 93 Q HA -0.157 4.179 4.340 -0.007 0.000 0.204 93 Q C 2.151 178.135 176.000 -0.026 0.000 0.984 93 Q CA 1.621 57.413 55.803 -0.017 0.000 0.846 93 Q CB -0.578 28.152 28.738 -0.013 0.000 0.902 93 Q HN 0.317 nan 8.270 nan 0.000 0.421 94 L N -1.269 119.938 121.223 -0.027 0.000 2.633 94 L HA 0.131 4.467 4.340 -0.007 0.000 0.235 94 L C 1.489 178.326 176.870 -0.056 0.000 1.163 94 L CA 1.195 56.010 54.840 -0.042 0.000 0.859 94 L CB -0.537 41.501 42.059 -0.034 0.000 0.973 94 L HN -0.010 nan 8.230 nan 0.000 0.451 95 K N 0.593 120.967 120.400 -0.043 0.000 2.209 95 K HA -0.118 4.198 4.320 -0.007 0.000 0.204 95 K C 2.075 178.633 176.600 -0.071 0.000 1.048 95 K CA 1.649 57.908 56.287 -0.047 0.000 0.940 95 K CB -0.421 32.064 32.500 -0.024 0.000 0.729 95 K HN 0.746 nan 8.250 nan 0.000 0.451 96 T N -1.519 112.995 114.554 -0.066 0.000 2.833 96 T HA -0.118 4.228 4.350 -0.007 0.000 0.269 96 T C 1.978 176.609 174.700 -0.114 0.000 1.054 96 T CA 1.670 63.725 62.100 -0.075 0.000 1.135 96 T CB -0.500 68.334 68.868 -0.056 0.000 0.869 96 T HN 0.023 nan 8.240 nan 0.000 0.466 97 T N 1.361 115.836 114.554 -0.132 0.000 2.777 97 T HA -0.069 4.277 4.350 -0.007 0.000 0.266 97 T C 2.355 176.895 174.700 -0.266 0.000 1.040 97 T CA 1.243 63.232 62.100 -0.184 0.000 1.141 97 T CB -0.844 67.918 68.868 -0.178 0.000 0.868 97 T HN 0.566 nan 8.240 nan 0.000 0.444 98 C N 2.106 121.245 119.300 -0.267 0.000 2.413 98 C HA -0.096 4.360 4.460 -0.007 0.000 0.277 98 C C 2.757 177.382 174.990 -0.609 0.000 1.228 98 C CA 0.590 59.345 59.018 -0.439 0.000 1.731 98 C CB -1.404 26.189 27.740 -0.246 0.000 2.042 98 C HN 0.673 nan 8.230 nan 0.000 0.468 99 N N 1.380 119.910 118.700 -0.285 0.000 2.120 99 N HA -0.153 4.583 4.740 -0.007 0.000 0.188 99 N C 1.854 177.278 175.510 -0.142 0.000 1.024 99 N CA 1.751 54.713 53.050 -0.147 0.000 0.852 99 N CB -0.209 38.242 38.487 -0.060 0.000 1.003 99 N HN 0.485 nan 8.380 nan 0.000 0.424 100 A N 0.726 123.447 122.820 -0.164 0.000 1.908 100 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 100 A C 2.818 180.302 177.584 -0.168 0.000 1.181 100 A CA 1.542 53.494 52.037 -0.142 0.000 0.627 100 A CB -1.329 17.590 19.000 -0.135 0.000 0.818 100 A HN 0.642 nan 8.150 nan 0.000 0.445 101 C N -0.899 118.266 119.300 -0.225 0.000 2.476 101 C HA -0.054 4.402 4.460 -0.007 0.000 0.278 101 C C 2.541 177.522 174.990 -0.016 0.000 1.274 101 C CA 1.259 60.179 59.018 -0.163 0.000 1.713 101 C CB -1.579 26.012 27.740 -0.247 0.000 2.039 101 C HN 0.749 nan 8.230 nan 0.000 0.484 102 H N -0.426 118.626 119.070 -0.031 0.000 2.352 102 H HA -0.160 4.393 4.556 -0.005 0.000 0.299 102 H C 2.342 177.654 175.328 -0.027 0.000 1.097 102 H CA 1.607 57.661 56.048 0.010 0.000 1.311 102 H CB -0.045 29.722 29.762 0.009 0.000 1.377 102 H HN 0.493 nan 8.280 nan 0.000 0.504 103 Q N 0.838 120.674 119.800 0.060 0.000 2.234 103 Q HA -0.116 4.220 4.340 -0.007 0.000 0.206 103 Q C 1.765 177.716 176.000 -0.082 0.000 0.980 103 Q CA 1.244 57.041 55.803 -0.010 0.000 0.869 103 Q CB 0.036 28.752 28.738 -0.036 0.000 0.912 103 Q HN 0.564 nan 8.270 nan 0.000 0.436 104 K N -1.128 119.148 120.400 -0.206 0.000 2.190 104 K HA 0.040 4.356 4.320 -0.007 0.000 0.202 104 K C 1.309 177.683 176.600 -0.377 0.000 1.045 104 K CA 0.613 56.630 56.287 -0.451 0.000 0.976 104 K CB 0.345 32.264 32.500 -0.968 0.000 0.849 104 K HN 0.208 nan 8.250 nan 0.000 0.468 105 Y N 0.147 120.529 120.300 0.137 0.000 2.481 105 Y HA 0.230 4.776 4.550 -0.007 0.000 0.247 105 Y C 0.994 176.964 175.900 0.117 0.000 1.151 105 Y CA -0.847 57.334 58.100 0.134 0.000 1.238 105 Y CB 0.722 39.320 38.460 0.230 0.000 1.179 105 Y HN -0.088 nan 8.280 nan 0.000 0.524 106 R N 0.000 120.632 120.500 0.220 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 106 R CA 0.000 56.177 56.100 0.129 0.000 0.921 106 R CB 0.000 30.328 30.300 0.047 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535