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 3m79_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 D N 0.504 120.907 120.400 0.004 0.000 2.383 2 D HA 0.404 5.044 4.640 0.000 0.000 0.248 2 D C 1.178 177.490 176.300 0.020 0.000 1.170 2 D CA -0.290 53.715 54.000 0.008 0.000 0.977 2 D CB 0.271 41.075 40.800 0.007 0.000 1.120 2 D HN 0.434 nan 8.370 nan 0.000 0.481 3 L N -0.317 120.926 121.223 0.034 0.000 2.012 3 L HA -0.217 4.123 4.340 0.000 0.000 0.210 3 L C 2.176 179.092 176.870 0.076 0.000 1.073 3 L CA 1.786 56.669 54.840 0.072 0.000 0.748 3 L CB -0.314 41.810 42.059 0.109 0.000 0.891 3 L HN 0.516 nan 8.230 nan 0.000 0.431 4 E N -0.378 119.854 120.200 0.055 0.000 2.085 4 E HA -0.254 4.096 4.350 0.000 0.000 0.194 4 E C 1.747 178.372 176.600 0.042 0.000 0.994 4 E CA 1.484 57.912 56.400 0.047 0.000 0.801 4 E CB -0.056 29.660 29.700 0.027 0.000 0.743 4 E HN 0.544 nan 8.360 nan 0.000 0.453 5 D N 0.439 120.858 120.400 0.032 0.000 2.117 5 D HA -0.113 4.527 4.640 0.000 0.000 0.197 5 D C 1.681 178.000 176.300 0.033 0.000 0.987 5 D CA 0.706 54.722 54.000 0.026 0.000 0.829 5 D CB -0.312 40.498 40.800 0.017 0.000 0.961 5 D HN 0.094 nan 8.370 nan 0.000 0.460 6 N N 0.322 119.043 118.700 0.035 0.000 2.166 6 N HA -0.094 4.647 4.740 0.000 0.000 0.186 6 N C 1.824 177.375 175.510 0.069 0.000 1.019 6 N CA 0.671 53.744 53.050 0.037 0.000 0.856 6 N CB -0.174 38.322 38.487 0.014 0.000 0.993 6 N HN 0.192 nan 8.380 nan 0.000 0.426 7 M N 0.984 120.640 119.600 0.094 0.000 2.175 7 M HA -0.043 4.437 4.480 0.000 0.000 0.264 7 M C 1.627 177.980 176.300 0.088 0.000 1.063 7 M CA 1.086 56.459 55.300 0.122 0.000 1.119 7 M CB -0.751 31.931 32.600 0.137 0.000 1.377 7 M HN 0.064 nan 8.290 nan 0.000 0.415 8 E N -0.361 119.875 120.200 0.061 0.000 2.106 8 E HA -0.134 4.216 4.350 0.000 0.000 0.192 8 E C 2.078 178.704 176.600 0.044 0.000 0.984 8 E CA 1.873 58.300 56.400 0.046 0.000 0.806 8 E CB -0.671 29.048 29.700 0.032 0.000 0.750 8 E HN 0.553 nan 8.360 nan 0.000 0.458 9 T N 0.318 114.897 114.554 0.042 0.000 2.821 9 T HA -0.069 4.281 4.350 0.000 0.000 0.267 9 T C 2.147 176.874 174.700 0.045 0.000 1.046 9 T CA 0.629 62.751 62.100 0.036 0.000 1.139 9 T CB -0.180 68.704 68.868 0.027 0.000 0.871 9 T HN 0.040 nan 8.240 nan 0.000 0.454 10 L N 0.949 122.208 121.223 0.061 0.000 1.989 10 L HA -0.102 4.238 4.340 0.000 0.000 0.211 10 L C 2.918 179.827 176.870 0.065 0.000 1.071 10 L CA 2.047 56.930 54.840 0.071 0.000 0.749 10 L CB -0.756 41.365 42.059 0.104 0.000 0.890 10 L HN 0.357 nan 8.230 nan 0.000 0.431 11 N N -0.183 118.559 118.700 0.070 0.000 2.106 11 N HA -0.190 4.550 4.740 0.000 0.000 0.188 11 N C 1.488 177.025 175.510 0.044 0.000 1.029 11 N CA 1.382 54.469 53.050 0.062 0.000 0.848 11 N CB -0.032 38.493 38.487 0.064 0.000 1.007 11 N HN 0.193 nan 8.380 nan 0.000 0.423 12 D N -0.159 120.264 120.400 0.038 0.000 2.104 12 D HA -0.125 4.515 4.640 0.000 0.000 0.194 12 D C 1.383 177.699 176.300 0.027 0.000 0.994 12 D CA 1.175 55.193 54.000 0.029 0.000 0.830 12 D CB -0.589 40.226 40.800 0.025 0.000 0.959 12 D HN 0.413 nan 8.370 nan 0.000 0.452 13 N N -0.179 118.538 118.700 0.029 0.000 2.331 13 N HA -0.062 4.678 4.740 0.000 0.000 0.180 13 N C 1.600 177.125 175.510 0.026 0.000 1.019 13 N CA 0.012 53.077 53.050 0.025 0.000 0.881 13 N CB -0.003 38.499 38.487 0.025 0.000 0.972 13 N HN -0.014 nan 8.380 nan 0.000 0.435 14 L N 1.691 122.933 121.223 0.031 0.000 2.042 14 L HA -0.129 4.211 4.340 0.000 0.000 0.210 14 L C 1.590 178.475 176.870 0.025 0.000 1.076 14 L CA 1.773 56.631 54.840 0.029 0.000 0.749 14 L CB -0.342 41.739 42.059 0.036 0.000 0.893 14 L HN 0.057 nan 8.230 nan 0.000 0.432 15 K N -1.423 118.992 120.400 0.025 0.000 2.097 15 K HA -0.095 4.225 4.320 0.000 0.000 0.205 15 K C 1.948 178.558 176.600 0.017 0.000 1.050 15 K CA 1.344 57.643 56.287 0.021 0.000 0.938 15 K CB -0.303 32.210 32.500 0.021 0.000 0.718 15 K HN 0.233 nan 8.250 nan 0.000 0.442 16 V N 2.048 121.973 119.914 0.017 0.000 2.332 16 V HA -0.265 3.855 4.120 0.000 0.000 0.248 16 V C 2.204 178.306 176.094 0.013 0.000 1.055 16 V CA 1.696 64.004 62.300 0.014 0.000 1.038 16 V CB -0.431 31.401 31.823 0.014 0.000 0.651 16 V HN 0.267 nan 8.190 nan 0.000 0.450 17 I N -0.174 120.404 120.570 0.014 0.000 2.179 17 I HA -0.193 3.977 4.170 0.000 0.000 0.242 17 I C 2.624 178.748 176.117 0.012 0.000 1.088 17 I CA 1.325 62.633 61.300 0.012 0.000 1.357 17 I CB -0.495 37.513 38.000 0.013 0.000 1.051 17 I HN 0.316 nan 8.210 nan 0.000 0.409 18 E N 1.233 121.441 120.200 0.013 0.000 2.118 18 E HA -0.213 4.138 4.350 0.000 0.000 0.195 18 E C 1.779 178.385 176.600 0.010 0.000 0.992 18 E CA 1.319 57.726 56.400 0.012 0.000 0.804 18 E CB -0.281 29.427 29.700 0.013 0.000 0.741 18 E HN 0.540 nan 8.360 nan 0.000 0.458 19 K N 0.268 120.674 120.400 0.011 0.000 2.374 19 K HA 0.269 4.589 4.320 0.000 0.000 0.196 19 K C 0.480 177.085 176.600 0.008 0.000 1.023 19 K CA -0.049 56.243 56.287 0.009 0.000 1.103 19 K CB 0.796 33.302 32.500 0.010 0.000 0.848 19 K HN -0.038 nan 8.250 nan 0.000 0.528 20 A N 1.476 124.301 122.820 0.009 0.000 2.445 20 A HA 0.020 4.340 4.320 0.000 0.000 0.242 20 A C 0.231 177.819 177.584 0.007 0.000 1.075 20 A CA -0.050 51.992 52.037 0.008 0.000 0.777 20 A CB 0.280 19.285 19.000 0.008 0.000 1.013 20 A HN 0.099 nan 8.150 nan 0.000 0.493 21 D N -0.171 120.233 120.400 0.006 0.000 2.380 21 D HA 0.058 4.698 4.640 0.000 0.000 0.212 21 D C 0.046 176.349 176.300 0.006 0.000 1.021 21 D CA 1.027 55.030 54.000 0.006 0.000 0.884 21 D CB 0.143 40.946 40.800 0.005 0.000 1.001 21 D HN 0.790 nan 8.370 nan 0.000 0.506 22 N N -1.268 117.436 118.700 0.006 0.000 2.455 22 N HA 0.437 5.177 4.740 0.000 0.000 0.278 22 N C 0.340 175.854 175.510 0.007 0.000 1.291 22 N CA -0.522 52.532 53.050 0.006 0.000 0.780 22 N CB 1.352 39.843 38.487 0.006 0.000 1.520 22 N HN -0.214 nan 8.380 nan 0.000 0.486 23 A N 0.277 123.101 122.820 0.007 0.000 1.933 23 A HA 0.089 4.409 4.320 0.000 0.000 0.218 23 A C 2.068 179.657 177.584 0.008 0.000 1.175 23 A CA 1.911 53.952 52.037 0.008 0.000 0.628 23 A CB -1.478 17.527 19.000 0.009 0.000 0.814 23 A HN 0.885 nan 8.150 nan 0.000 0.444 24 A N -0.546 122.278 122.820 0.007 0.000 1.902 24 A HA -0.222 4.098 4.320 0.000 0.000 0.217 24 A C 2.106 179.694 177.584 0.007 0.000 1.181 24 A CA 1.698 53.739 52.037 0.007 0.000 0.623 24 A CB -0.555 18.449 19.000 0.007 0.000 0.818 24 A HN 0.655 nan 8.150 nan 0.000 0.443 25 Q N -0.521 119.283 119.800 0.007 0.000 2.084 25 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 25 Q C 2.128 178.133 176.000 0.007 0.000 0.978 25 Q CA 1.706 57.514 55.803 0.007 0.000 0.844 25 Q CB -0.354 28.389 28.738 0.007 0.000 0.898 25 Q HN 0.514 nan 8.270 nan 0.000 0.426 26 V N 1.184 121.102 119.914 0.007 0.000 2.307 26 V HA -0.253 3.867 4.120 0.000 0.000 0.245 26 V C 2.056 178.153 176.094 0.005 0.000 1.045 26 V CA 1.719 64.024 62.300 0.007 0.000 1.024 26 V CB -0.485 31.342 31.823 0.007 0.000 0.651 26 V HN 0.281 nan 8.190 nan 0.000 0.449 27 K N 0.100 120.503 120.400 0.005 0.000 2.009 27 K HA -0.272 4.048 4.320 0.000 0.000 0.210 27 K C 2.030 178.632 176.600 0.003 0.000 1.049 27 K CA 2.116 58.404 56.287 0.002 0.000 0.929 27 K CB -0.426 32.077 32.500 0.005 0.000 0.714 27 K HN 0.499 nan 8.250 nan 0.000 0.440 28 D N 0.399 120.802 120.400 0.005 0.000 2.104 28 D HA -0.166 4.474 4.640 0.000 0.000 0.194 28 D C 1.721 178.026 176.300 0.007 0.000 0.994 28 D CA 1.666 55.669 54.000 0.005 0.000 0.830 28 D CB -0.017 40.787 40.800 0.006 0.000 0.959 28 D HN 0.215 nan 8.370 nan 0.000 0.452 29 A N -0.058 122.767 122.820 0.008 0.000 1.898 29 A HA -0.052 4.268 4.320 0.000 0.000 0.216 29 A C 2.485 180.076 177.584 0.013 0.000 1.181 29 A CA 1.098 53.142 52.037 0.012 0.000 0.620 29 A CB -0.832 18.176 19.000 0.013 0.000 0.819 29 A HN 0.372 nan 8.150 nan 0.000 0.442 30 L N -0.617 120.612 121.223 0.009 0.000 2.083 30 L HA -0.152 4.189 4.340 0.000 0.000 0.209 30 L C 2.748 179.623 176.870 0.008 0.000 1.083 30 L CA 1.676 56.522 54.840 0.009 0.000 0.752 30 L CB -0.768 41.292 42.059 0.001 0.000 0.899 30 L HN 0.352 nan 8.230 nan 0.000 0.433 31 T N -0.539 114.017 114.554 0.004 0.000 2.746 31 T HA -0.180 4.170 4.350 0.000 0.000 0.267 31 T C 1.891 176.594 174.700 0.006 0.000 1.039 31 T CA 1.201 63.302 62.100 0.002 0.000 1.142 31 T CB -0.071 68.796 68.868 -0.001 0.000 0.866 31 T HN 0.296 nan 8.240 nan 0.000 0.444 32 K N 0.771 121.176 120.400 0.009 0.000 2.057 32 K HA 0.038 4.358 4.320 0.000 0.000 0.207 32 K C 2.409 179.019 176.600 0.017 0.000 1.049 32 K CA 1.250 57.544 56.287 0.011 0.000 0.931 32 K CB -0.273 32.235 32.500 0.012 0.000 0.714 32 K HN 0.329 nan 8.250 nan 0.000 0.440 33 M N 0.513 120.126 119.600 0.023 0.000 2.108 33 M HA -0.180 4.300 4.480 0.000 0.000 0.261 33 M C 2.468 178.789 176.300 0.035 0.000 1.066 33 M CA 1.660 56.980 55.300 0.034 0.000 1.107 33 M CB -0.447 32.176 32.600 0.039 0.000 1.356 33 M HN 0.229 nan 8.290 nan 0.000 0.406 34 A N 0.498 123.334 122.820 0.027 0.000 1.908 34 A HA -0.110 4.210 4.320 0.000 0.000 0.218 34 A C 2.387 179.978 177.584 0.012 0.000 1.181 34 A CA 2.092 54.145 52.037 0.026 0.000 0.627 34 A CB -1.005 18.005 19.000 0.016 0.000 0.818 34 A HN 0.511 nan 8.150 nan 0.000 0.445 35 A N -0.243 122.579 122.820 0.004 0.000 1.877 35 A HA 0.160 4.480 4.320 0.000 0.000 0.216 35 A C 2.526 180.104 177.584 -0.010 0.000 1.186 35 A CA 2.181 54.214 52.037 -0.006 0.000 0.620 35 A CB -1.056 17.941 19.000 -0.005 0.000 0.822 35 A HN 1.084 nan 8.150 nan 0.000 0.443 36 A N -0.164 122.655 122.820 -0.001 0.000 1.902 36 A HA 0.163 4.483 4.320 0.000 0.000 0.217 36 A C 2.514 180.076 177.584 -0.036 0.000 1.181 36 A CA 2.131 54.164 52.037 -0.006 0.000 0.623 36 A CB -1.034 17.977 19.000 0.019 0.000 0.818 36 A HN 1.063 nan 8.150 nan 0.000 0.443 37 A N -0.162 122.653 122.820 -0.009 0.000 1.902 37 A HA 0.165 4.485 4.320 0.000 0.000 0.217 37 A C 2.501 180.017 177.584 -0.113 0.000 1.181 37 A CA 2.083 54.100 52.037 -0.033 0.000 0.623 37 A CB -0.998 18.063 19.000 0.103 0.000 0.818 37 A HN 1.055 nan 8.150 nan 0.000 0.443 38 A N -0.226 122.571 122.820 -0.039 0.000 1.902 38 A HA -0.192 4.128 4.320 0.000 0.000 0.217 38 A C 1.858 179.415 177.584 -0.045 0.000 1.181 38 A CA 2.134 54.152 52.037 -0.032 0.000 0.623 38 A CB -0.636 18.343 19.000 -0.035 0.000 0.818 38 A HN 0.499 nan 8.150 nan 0.000 0.443 39 D N -0.418 119.943 120.400 -0.065 0.000 2.219 39 D HA 0.062 4.702 4.640 0.000 0.000 0.205 39 D C 1.823 178.063 176.300 -0.100 0.000 0.970 39 D CA 1.193 55.159 54.000 -0.056 0.000 0.851 39 D CB -0.125 40.650 40.800 -0.041 0.000 0.943 39 D HN 0.338 nan 8.370 nan 0.000 0.488 40 A N 0.057 122.734 122.820 -0.238 0.000 2.167 40 A HA -0.049 4.271 4.320 0.000 0.000 0.214 40 A C 1.999 179.229 177.584 -0.590 0.000 1.151 40 A CA 0.293 52.075 52.037 -0.426 0.000 0.735 40 A CB -1.180 17.418 19.000 -0.669 0.000 0.802 40 A HN 0.557 nan 8.150 nan 0.000 0.467 41 W N 2.093 123.027 121.300 -0.611 0.000 2.304 41 W HA -0.297 4.363 4.660 0.000 0.000 0.315 41 W C 1.616 178.017 176.519 -0.198 0.000 1.233 41 W CA 2.555 59.631 57.345 -0.449 0.000 1.261 41 W CB -0.426 28.876 29.460 -0.263 0.000 1.150 41 W HN 0.499 nan 8.180 nan 0.000 0.494 42 S N -0.300 115.389 115.700 -0.019 0.000 2.605 42 S HA 0.435 4.905 4.470 0.000 0.000 0.217 42 S C 0.615 175.193 174.600 -0.038 0.000 0.958 42 S CA 0.108 58.299 58.200 -0.015 0.000 0.919 42 S CB -0.352 62.921 63.200 0.122 0.000 0.780 42 S HN 0.314 nan 8.310 nan 0.000 0.507 43 A N 1.673 124.485 122.820 -0.012 0.000 2.407 43 A HA 0.554 4.874 4.320 0.000 0.000 0.248 43 A C 0.263 177.849 177.584 0.003 0.000 1.082 43 A CA -0.211 51.843 52.037 0.029 0.000 0.785 43 A CB 0.118 19.165 19.000 0.078 0.000 1.020 43 A HN 0.310 nan 8.150 nan 0.000 0.489 44 T N 4.849 119.343 114.554 -0.100 0.000 2.756 44 T HA 0.522 4.872 4.350 0.000 0.000 0.290 44 T C -2.468 172.063 174.700 -0.282 0.000 0.985 44 T CA -0.772 61.179 62.100 -0.248 0.000 0.955 44 T CB 0.989 69.745 68.868 -0.185 0.000 0.930 44 T HN 0.607 nan 8.240 nan 0.000 0.451 45 P HA 0.238 nan 4.420 nan 0.000 0.275 45 P C -2.213 174.948 177.300 -0.232 0.000 1.228 45 P CA -1.562 61.323 63.100 -0.357 0.000 0.786 45 P CB 0.726 32.074 31.700 -0.587 0.000 0.927 46 P HA -0.182 nan 4.420 nan 0.000 0.216 46 P C 1.216 178.466 177.300 -0.083 0.000 1.154 46 P CA 2.060 65.110 63.100 -0.083 0.000 0.865 46 P CB -0.097 31.576 31.700 -0.045 0.000 0.789 47 K N -1.081 119.275 120.400 -0.074 0.000 2.442 47 K HA 0.016 4.336 4.320 0.000 0.000 0.198 47 K C 1.249 177.807 176.600 -0.071 0.000 1.042 47 K CA 0.743 57.006 56.287 -0.040 0.000 0.958 47 K CB -0.205 32.310 32.500 0.026 0.000 0.766 47 K HN 0.269 nan 8.250 nan 0.000 0.474 48 L N -0.126 120.997 121.223 -0.166 0.000 3.014 48 L HA 0.143 4.483 4.340 0.000 0.000 0.263 48 L C 1.349 178.112 176.870 -0.178 0.000 1.207 48 L CA -0.081 54.636 54.840 -0.204 0.000 1.017 48 L CB 0.244 42.073 42.059 -0.383 0.000 1.360 48 L HN 0.075 nan 8.230 nan 0.000 0.560 49 E N 1.281 121.399 120.200 -0.137 0.000 2.160 49 E HA -0.229 4.121 4.350 0.000 0.000 0.195 49 E C 0.957 177.507 176.600 -0.083 0.000 0.991 49 E CA 1.633 57.968 56.400 -0.109 0.000 0.810 49 E CB 0.182 29.832 29.700 -0.083 0.000 0.742 49 E HN 0.615 nan 8.360 nan 0.000 0.466 50 D N -0.035 120.324 120.400 -0.070 0.000 2.340 50 D HA -0.021 4.619 4.640 0.000 0.000 0.220 50 D C 0.208 176.478 176.300 -0.051 0.000 1.039 50 D CA 0.302 54.271 54.000 -0.051 0.000 0.866 50 D CB 0.131 40.909 40.800 -0.036 0.000 0.913 50 D HN -0.142 nan 8.370 nan 0.000 0.523 51 K N 0.824 121.181 120.400 -0.072 0.000 2.098 51 K HA 0.343 4.663 4.320 0.000 0.000 0.258 51 K C 0.405 176.960 176.600 -0.075 0.000 0.973 51 K CA -0.557 55.689 56.287 -0.068 0.000 0.898 51 K CB 1.587 34.037 32.500 -0.084 0.000 1.057 51 K HN 0.169 nan 8.250 nan 0.000 0.447 52 S N 1.186 116.854 115.700 -0.054 0.000 2.572 52 S HA 0.124 4.594 4.470 0.000 0.000 0.279 52 S C -1.416 173.133 174.600 -0.086 0.000 1.341 52 S CA -0.835 57.334 58.200 -0.052 0.000 1.043 52 S CB 0.655 63.842 63.200 -0.021 0.000 0.887 52 S HN 0.365 nan 8.310 nan 0.000 0.516 53 P HA -0.073 nan 4.420 nan 0.000 0.223 53 P C 0.368 177.547 177.300 -0.201 0.000 1.144 53 P CA 1.232 64.247 63.100 -0.141 0.000 0.783 53 P CB -0.030 31.612 31.700 -0.097 0.000 0.771 54 D N -0.557 119.785 120.400 -0.097 0.000 2.369 54 D HA 0.004 4.644 4.640 0.000 0.000 0.211 54 D C 0.323 176.710 176.300 0.145 0.000 1.077 54 D CA -0.051 53.961 54.000 0.020 0.000 0.842 54 D CB 0.019 40.879 40.800 0.101 0.000 0.947 54 D HN 0.065 nan 8.370 nan 0.000 0.509 55 S N -0.357 115.363 115.700 0.033 0.000 2.579 55 S HA 0.180 4.650 4.470 0.000 0.000 0.275 55 S C -1.575 173.133 174.600 0.181 0.000 1.345 55 S CA -0.917 57.331 58.200 0.079 0.000 1.031 55 S CB 1.406 64.608 63.200 0.004 0.000 0.892 55 S HN -0.123 nan 8.310 nan 0.000 0.529 56 P HA -0.105 nan 4.420 nan 0.000 0.216 56 P C 1.053 178.432 177.300 0.132 0.000 1.150 56 P CA 1.294 64.484 63.100 0.151 0.000 0.843 56 P CB 0.003 31.755 31.700 0.087 0.000 0.787 57 E N -1.365 118.881 120.200 0.076 0.000 2.051 57 E HA -0.144 4.206 4.350 0.000 0.000 0.192 57 E C 2.003 178.525 176.600 -0.130 0.000 0.991 57 E CA 1.287 57.702 56.400 0.025 0.000 0.799 57 E CB -0.782 28.909 29.700 -0.015 0.000 0.748 57 E HN 0.119 nan 8.360 nan 0.000 0.449 58 M N -0.255 119.254 119.600 -0.150 0.000 2.175 58 M HA -0.089 4.391 4.480 0.000 0.000 0.264 58 M C 1.847 178.028 176.300 -0.198 0.000 1.063 58 M CA 1.636 56.801 55.300 -0.225 0.000 1.119 58 M CB -0.967 31.467 32.600 -0.275 0.000 1.377 58 M HN 0.254 nan 8.290 nan 0.000 0.415 59 H N -0.679 118.358 119.070 -0.056 0.000 2.353 59 H HA -0.153 4.403 4.556 0.000 0.000 0.300 59 H C 1.878 177.203 175.328 -0.005 0.000 1.090 59 H CA 1.878 57.907 56.048 -0.032 0.000 1.327 59 H CB -0.087 29.690 29.762 0.024 0.000 1.383 59 H HN 0.360 nan 8.280 nan 0.000 0.508 60 D N -0.225 120.263 120.400 0.146 0.000 2.144 60 D HA -0.175 4.465 4.640 0.000 0.000 0.200 60 D C 1.953 178.323 176.300 0.116 0.000 0.978 60 D CA 0.624 54.719 54.000 0.158 0.000 0.833 60 D CB -0.243 40.691 40.800 0.224 0.000 0.961 60 D HN 0.256 nan 8.370 nan 0.000 0.470 61 F N 1.275 121.101 119.950 -0.207 0.000 2.095 61 F HA -0.063 4.464 4.527 0.000 0.000 0.298 61 F C 2.305 177.888 175.800 -0.361 0.000 1.104 61 F CA 1.556 59.337 58.000 -0.365 0.000 1.232 61 F CB -0.135 38.509 39.000 -0.594 0.000 0.987 61 F HN -0.142 nan 8.300 nan 0.000 0.475 62 R N -1.040 119.221 120.500 -0.398 0.000 2.092 62 R HA -0.188 4.152 4.340 0.000 0.000 0.231 62 R C 2.431 178.317 176.300 -0.690 0.000 1.119 62 R CA 1.240 56.835 56.100 -0.841 0.000 0.970 62 R CB -0.977 28.624 30.300 -1.165 0.000 0.864 62 R HN 0.455 nan 8.270 nan 0.000 0.440 63 H N 0.327 119.188 119.070 -0.348 0.000 2.353 63 H HA -0.113 4.443 4.556 0.000 0.000 0.298 63 H C 1.926 177.280 175.328 0.043 0.000 1.103 63 H CA 1.964 58.024 56.048 0.019 0.000 1.293 63 H CB -0.106 29.753 29.762 0.161 0.000 1.372 63 H HN 0.306 nan 8.280 nan 0.000 0.501 64 G N -0.474 108.273 108.800 -0.087 0.000 2.450 64 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 64 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 64 G C 1.656 176.381 174.900 -0.292 0.000 1.130 64 G CA 0.602 45.572 45.100 -0.217 0.000 0.760 64 G HN 0.395 nan 8.290 nan 0.000 0.557 65 F N -0.976 118.846 119.950 -0.212 0.000 2.234 65 F HA 0.041 4.568 4.527 0.000 0.000 0.299 65 F C 2.521 178.435 175.800 0.190 0.000 1.087 65 F CA 0.189 58.147 58.000 -0.071 0.000 1.340 65 F CB -0.051 38.858 39.000 -0.152 0.000 1.031 65 F HN 0.066 nan 8.300 nan 0.000 0.500 66 W N 0.464 121.946 121.300 0.303 0.000 2.335 66 W HA -0.196 4.465 4.660 0.000 0.000 0.311 66 W C 2.276 178.808 176.519 0.022 0.000 1.213 66 W CA 0.880 58.326 57.345 0.169 0.000 1.274 66 W CB -0.989 28.488 29.460 0.029 0.000 1.148 66 W HN -0.039 nan 8.180 nan 0.000 0.498 67 I N -0.314 120.364 120.570 0.179 0.000 2.142 67 I HA -0.267 3.903 4.170 0.000 0.000 0.240 67 I C 2.394 178.573 176.117 0.103 0.000 1.078 67 I CA 1.179 62.533 61.300 0.091 0.000 1.343 67 I CB -1.799 36.233 38.000 0.053 0.000 1.046 67 I HN -0.043 nan 8.210 nan 0.000 0.405 68 L N 0.889 122.177 121.223 0.108 0.000 2.046 68 L HA -0.164 4.176 4.340 0.000 0.000 0.208 68 L C 2.440 179.393 176.870 0.139 0.000 1.077 68 L CA 1.706 56.611 54.840 0.107 0.000 0.747 68 L CB -0.431 41.701 42.059 0.121 0.000 0.896 68 L HN 0.075 nan 8.230 nan 0.000 0.432 69 I N -0.665 120.021 120.570 0.193 0.000 2.163 69 I HA -0.259 3.911 4.170 0.000 0.000 0.243 69 I C 2.485 178.690 176.117 0.148 0.000 1.085 69 I CA 1.450 62.852 61.300 0.170 0.000 1.347 69 I CB -1.094 37.029 38.000 0.206 0.000 1.044 69 I HN 0.426 nan 8.210 nan 0.000 0.408 70 G N -0.146 108.743 108.800 0.147 0.000 2.440 70 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 70 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 70 G C 1.569 176.546 174.900 0.128 0.000 1.154 70 G CA 0.538 45.727 45.100 0.148 0.000 0.767 70 G HN 0.424 nan 8.290 nan 0.000 0.552 71 Q N -0.349 119.503 119.800 0.088 0.000 2.119 71 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 71 Q C 2.617 178.640 176.000 0.038 0.000 0.972 71 Q CA 0.740 56.574 55.803 0.051 0.000 0.847 71 Q CB -0.121 28.643 28.738 0.043 0.000 0.903 71 Q HN 0.536 nan 8.270 nan 0.000 0.433 72 I N 0.220 120.827 120.570 0.062 0.000 2.252 72 I HA -0.295 3.875 4.170 0.000 0.000 0.245 72 I C 2.622 178.759 176.117 0.034 0.000 1.102 72 I CA 1.193 62.521 61.300 0.047 0.000 1.385 72 I CB -0.516 37.520 38.000 0.061 0.000 1.064 72 I HN 0.368 nan 8.210 nan 0.000 0.414 73 H N 0.819 119.869 119.070 -0.034 0.000 2.319 73 H HA -0.256 4.300 4.556 0.000 0.000 0.299 73 H C 1.714 176.973 175.328 -0.116 0.000 1.092 73 H CA 2.357 58.346 56.048 -0.099 0.000 1.302 73 H CB 0.023 29.747 29.762 -0.062 0.000 1.373 73 H HN 0.299 nan 8.280 nan 0.000 0.497 74 D N 0.111 120.319 120.400 -0.319 0.000 2.117 74 D HA -0.047 4.593 4.640 0.000 0.000 0.198 74 D C 2.375 178.607 176.300 -0.113 0.000 0.982 74 D CA 1.445 55.293 54.000 -0.253 0.000 0.828 74 D CB -0.309 40.423 40.800 -0.114 0.000 0.967 74 D HN 0.492 nan 8.370 nan 0.000 0.464 75 A N 0.018 122.795 122.820 -0.071 0.000 1.978 75 A HA -0.132 4.188 4.320 0.000 0.000 0.220 75 A C 2.061 179.621 177.584 -0.041 0.000 1.170 75 A CA 1.086 53.102 52.037 -0.035 0.000 0.636 75 A CB -0.727 18.265 19.000 -0.014 0.000 0.810 75 A HN 0.373 nan 8.150 nan 0.000 0.448 76 L N -0.973 120.198 121.223 -0.086 0.000 2.093 76 L HA -0.114 4.226 4.340 0.000 0.000 0.208 76 L C 2.267 179.087 176.870 -0.082 0.000 1.085 76 L CA 1.931 56.716 54.840 -0.092 0.000 0.755 76 L CB -0.786 41.203 42.059 -0.116 0.000 0.904 76 L HN 0.483 nan 8.230 nan 0.000 0.435 77 H N -0.330 118.700 119.070 -0.067 0.000 2.319 77 H HA -0.115 4.441 4.556 0.000 0.000 0.299 77 H C 2.308 177.611 175.328 -0.043 0.000 1.092 77 H CA 2.121 58.131 56.048 -0.063 0.000 1.302 77 H CB -0.388 29.302 29.762 -0.119 0.000 1.373 77 H HN 0.335 nan 8.280 nan 0.000 0.497 78 L N -0.008 121.261 121.223 0.078 0.000 2.046 78 L HA -0.155 4.185 4.340 0.000 0.000 0.208 78 L C 2.888 179.774 176.870 0.027 0.000 1.077 78 L CA 1.077 55.938 54.840 0.036 0.000 0.747 78 L CB -0.537 41.531 42.059 0.015 0.000 0.896 78 L HN 0.203 nan 8.230 nan 0.000 0.432 79 A N 0.142 122.974 122.820 0.019 0.000 1.902 79 A HA -0.198 4.122 4.320 0.000 0.000 0.217 79 A C 2.053 179.650 177.584 0.022 0.000 1.181 79 A CA 1.810 53.856 52.037 0.014 0.000 0.623 79 A CB -0.551 18.453 19.000 0.005 0.000 0.818 79 A HN 0.424 nan 8.150 nan 0.000 0.443 80 N N 0.273 118.995 118.700 0.036 0.000 2.223 80 N HA -0.124 4.616 4.740 0.000 0.000 0.185 80 N C 1.322 176.856 175.510 0.041 0.000 1.016 80 N CA 1.385 54.463 53.050 0.046 0.000 0.863 80 N CB -0.370 38.167 38.487 0.083 0.000 0.983 80 N HN 0.676 nan 8.380 nan 0.000 0.429 81 E N -0.457 119.766 120.200 0.039 0.000 2.511 81 E HA 0.098 4.448 4.350 0.000 0.000 0.196 81 E C 0.820 177.430 176.600 0.015 0.000 1.066 81 E CA 0.281 56.695 56.400 0.023 0.000 0.871 81 E CB -0.004 29.707 29.700 0.017 0.000 0.863 81 E HN 0.393 nan 8.360 nan 0.000 0.520 82 G N 2.125 110.935 108.800 0.016 0.000 2.159 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 82 G C 0.157 175.062 174.900 0.009 0.000 0.977 82 G CA 0.059 45.166 45.100 0.011 0.000 0.652 82 G HN 0.199 nan 8.290 nan 0.000 0.531 83 K N 1.176 121.582 120.400 0.010 0.000 2.187 83 K HA 0.446 4.766 4.320 0.000 0.000 0.242 83 K C 1.794 178.398 176.600 0.007 0.000 1.179 83 K CA -0.215 56.077 56.287 0.007 0.000 1.097 83 K CB 0.853 33.357 32.500 0.006 0.000 1.634 83 K HN 0.149 nan 8.250 nan 0.000 0.335 84 V N 1.898 121.816 119.914 0.006 0.000 2.231 84 V HA -0.346 3.774 4.120 0.000 0.000 0.248 84 V C 2.198 178.296 176.094 0.006 0.000 1.054 84 V CA 1.745 64.049 62.300 0.006 0.000 1.015 84 V CB -0.295 31.532 31.823 0.006 0.000 0.638 84 V HN 0.644 nan 8.190 nan 0.000 0.444 85 K N -0.363 120.040 120.400 0.005 0.000 2.063 85 K HA -0.251 4.069 4.320 0.000 0.000 0.208 85 K C 2.180 178.782 176.600 0.004 0.000 1.048 85 K CA 2.047 58.337 56.287 0.004 0.000 0.928 85 K CB -0.229 32.273 32.500 0.004 0.000 0.713 85 K HN 0.519 nan 8.250 nan 0.000 0.442 86 E N 0.364 120.566 120.200 0.004 0.000 2.106 86 E HA -0.146 4.204 4.350 0.000 0.000 0.192 86 E C 1.836 178.438 176.600 0.003 0.000 0.984 86 E CA 1.217 57.619 56.400 0.003 0.000 0.806 86 E CB -0.130 29.571 29.700 0.002 0.000 0.750 86 E HN 0.331 nan 8.360 nan 0.000 0.458 87 A N 0.726 123.548 122.820 0.004 0.000 1.898 87 A HA -0.243 4.077 4.320 0.000 0.000 0.216 87 A C 2.060 179.647 177.584 0.004 0.000 1.181 87 A CA 1.435 53.474 52.037 0.004 0.000 0.620 87 A CB -0.417 18.586 19.000 0.005 0.000 0.819 87 A HN 0.185 nan 8.150 nan 0.000 0.442 88 Q N -0.666 119.137 119.800 0.005 0.000 2.084 88 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 88 Q C 2.410 178.414 176.000 0.006 0.000 0.978 88 Q CA 1.337 57.144 55.803 0.007 0.000 0.844 88 Q CB -0.365 28.378 28.738 0.007 0.000 0.898 88 Q HN 0.689 nan 8.270 nan 0.000 0.426 89 A N 0.998 123.821 122.820 0.005 0.000 1.898 89 A HA -0.109 4.211 4.320 0.000 0.000 0.216 89 A C 2.282 179.869 177.584 0.005 0.000 1.181 89 A CA 1.518 53.558 52.037 0.005 0.000 0.620 89 A CB -0.750 18.252 19.000 0.004 0.000 0.819 89 A HN 0.397 nan 8.150 nan 0.000 0.442 90 A N -0.091 122.731 122.820 0.004 0.000 1.902 90 A HA 0.153 4.473 4.320 0.000 0.000 0.217 90 A C 2.487 180.075 177.584 0.006 0.000 1.181 90 A CA 2.063 54.102 52.037 0.003 0.000 0.623 90 A CB -0.969 18.030 19.000 -0.001 0.000 0.818 90 A HN 1.045 nan 8.150 nan 0.000 0.443 91 A N -0.307 122.517 122.820 0.007 0.000 1.933 91 A HA -0.139 4.181 4.320 0.000 0.000 0.218 91 A C 1.951 179.542 177.584 0.011 0.000 1.175 91 A CA 2.089 54.132 52.037 0.011 0.000 0.628 91 A CB -0.469 18.538 19.000 0.012 0.000 0.814 91 A HN 0.562 nan 8.150 nan 0.000 0.444 92 E N 0.195 120.401 120.200 0.009 0.000 2.077 92 E HA -0.229 4.121 4.350 0.000 0.000 0.193 92 E C 2.044 178.647 176.600 0.006 0.000 0.989 92 E CA 1.848 58.253 56.400 0.009 0.000 0.800 92 E CB -0.357 29.348 29.700 0.008 0.000 0.746 92 E HN 0.709 nan 8.360 nan 0.000 0.452 93 Q N -0.341 119.463 119.800 0.005 0.000 2.291 93 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 93 Q C 2.165 178.166 176.000 0.003 0.000 0.976 93 Q CA 0.980 56.785 55.803 0.004 0.000 0.875 93 Q CB -0.079 28.663 28.738 0.005 0.000 0.927 93 Q HN 0.357 nan 8.270 nan 0.000 0.450 94 L N 0.476 121.702 121.223 0.005 0.000 2.131 94 L HA -0.226 4.114 4.340 0.000 0.000 0.210 94 L C 2.078 178.941 176.870 -0.011 0.000 1.092 94 L CA 1.176 56.018 54.840 0.003 0.000 0.759 94 L CB -0.342 41.725 42.059 0.013 0.000 0.903 94 L HN 0.164 nan 8.230 nan 0.000 0.435 95 K N -0.656 119.740 120.400 -0.008 0.000 2.147 95 K HA -0.172 4.148 4.320 0.000 0.000 0.205 95 K C 2.188 178.768 176.600 -0.033 0.000 1.049 95 K CA 1.487 57.765 56.287 -0.015 0.000 0.936 95 K CB -0.411 32.090 32.500 0.001 0.000 0.722 95 K HN 0.393 nan 8.250 nan 0.000 0.446 96 C N 0.642 119.928 119.300 -0.023 0.000 2.413 96 C HA -0.117 4.343 4.460 0.000 0.000 0.277 96 C C 2.758 177.718 174.990 -0.049 0.000 1.265 96 C CA 1.179 60.181 59.018 -0.027 0.000 1.752 96 C CB -0.910 26.822 27.740 -0.013 0.000 1.998 96 C HN 0.530 nan 8.230 nan 0.000 0.489 97 T N -0.196 114.325 114.554 -0.055 0.000 2.809 97 T HA -0.129 4.221 4.350 0.000 0.000 0.260 97 T C 1.860 176.460 174.700 -0.165 0.000 1.039 97 T CA 1.658 63.709 62.100 -0.081 0.000 1.141 97 T CB -0.456 68.381 68.868 -0.052 0.000 0.869 97 T HN 0.613 nan 8.240 nan 0.000 0.437 98 C N 2.162 121.353 119.300 -0.183 0.000 2.367 98 C HA -0.158 4.302 4.460 0.000 0.000 0.276 98 C C 2.665 177.348 174.990 -0.511 0.000 1.195 98 C CA 0.910 59.713 59.018 -0.358 0.000 1.756 98 C CB -1.574 26.044 27.740 -0.204 0.000 2.046 98 C HN 0.652 nan 8.230 nan 0.000 0.453 99 N N 1.041 119.603 118.700 -0.229 0.000 2.166 99 N HA -0.103 4.637 4.740 0.000 0.000 0.186 99 N C 1.857 177.310 175.510 -0.096 0.000 1.019 99 N CA 1.209 54.194 53.050 -0.108 0.000 0.856 99 N CB -0.235 38.234 38.487 -0.030 0.000 0.993 99 N HN 0.576 nan 8.380 nan 0.000 0.426 100 A N 0.479 123.233 122.820 -0.110 0.000 1.898 100 A HA -0.164 4.156 4.320 0.000 0.000 0.216 100 A C 2.502 180.025 177.584 -0.100 0.000 1.181 100 A CA 1.014 52.999 52.037 -0.086 0.000 0.620 100 A CB -1.068 17.893 19.000 -0.065 0.000 0.819 100 A HN 0.538 nan 8.150 nan 0.000 0.442 101 C N -0.744 118.474 119.300 -0.138 0.000 2.466 101 C HA -0.065 4.395 4.460 0.000 0.000 0.278 101 C C 2.546 177.575 174.990 0.064 0.000 1.288 101 C CA 1.272 60.253 59.018 -0.063 0.000 1.722 101 C CB -1.587 26.049 27.740 -0.173 0.000 2.017 101 C HN 0.749 nan 8.230 nan 0.000 0.488 102 H N -0.423 118.653 119.070 0.010 0.000 2.352 102 H HA -0.213 4.344 4.556 0.000 0.000 0.299 102 H C 2.383 177.702 175.328 -0.015 0.000 1.097 102 H CA 1.823 57.887 56.048 0.027 0.000 1.311 102 H CB -0.240 29.534 29.762 0.021 0.000 1.377 102 H HN 0.593 nan 8.280 nan 0.000 0.504 103 Q N 1.098 120.941 119.800 0.071 0.000 2.152 103 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 103 Q C 1.800 177.744 176.000 -0.095 0.000 0.985 103 Q CA 1.613 57.408 55.803 -0.012 0.000 0.863 103 Q CB 0.169 28.884 28.738 -0.038 0.000 0.904 103 Q HN 0.428 nan 8.270 nan 0.000 0.422 104 K N -1.477 118.794 120.400 -0.214 0.000 2.128 104 K HA -0.046 4.274 4.320 0.000 0.000 0.202 104 K C 0.979 177.275 176.600 -0.506 0.000 1.050 104 K CA 0.971 56.948 56.287 -0.517 0.000 0.966 104 K CB 0.348 32.249 32.500 -0.999 0.000 0.759 104 K HN 0.293 nan 8.250 nan 0.000 0.454 105 Y N -0.640 119.709 120.300 0.082 0.000 2.499 105 Y HA 0.222 4.772 4.550 0.000 0.000 0.253 105 Y C 0.923 176.861 175.900 0.064 0.000 1.105 105 Y CA -0.800 57.343 58.100 0.072 0.000 1.240 105 Y CB 0.837 39.381 38.460 0.141 0.000 1.289 105 Y HN -0.136 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.615 120.500 0.192 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.161 56.100 0.102 0.000 0.921 106 R CB 0.000 30.317 30.300 0.028 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535