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 1tro_1_G DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEE RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE L 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.642 174.600 0.069 0.000 1.055 5 S CA 0.000 58.223 58.200 0.038 0.000 1.107 5 S CB 0.000 63.213 63.200 0.021 0.000 0.593 6 P HA -0.140 nan 4.420 nan 0.000 0.213 6 P C 0.901 178.335 177.300 0.223 0.000 1.170 6 P CA 1.846 65.031 63.100 0.142 0.000 0.902 6 P CB -0.260 31.532 31.700 0.155 0.000 0.789 7 Y N 0.242 120.545 120.300 0.005 0.000 2.242 7 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 7 Y C 2.921 178.825 175.900 0.007 0.000 1.137 7 Y CA 0.646 58.750 58.100 0.007 0.000 1.181 7 Y CB -1.371 37.092 38.460 0.006 0.000 0.989 7 Y HN -0.052 nan 8.280 nan 0.000 0.527 8 S N -0.167 115.633 115.700 0.167 0.000 2.353 8 S HA -0.261 4.209 4.470 0.000 0.000 0.222 8 S C 2.362 176.997 174.600 0.059 0.000 1.035 8 S CA 1.371 59.623 58.200 0.088 0.000 1.025 8 S CB -0.683 62.552 63.200 0.059 0.000 0.902 8 S HN 0.511 nan 8.310 nan 0.000 0.440 9 A N 1.113 123.966 122.820 0.055 0.000 1.972 9 A HA 0.136 4.456 4.320 0.000 0.000 0.219 9 A C 2.287 179.887 177.584 0.027 0.000 1.169 9 A CA 1.708 53.766 52.037 0.033 0.000 0.635 9 A CB -0.923 18.095 19.000 0.030 0.000 0.810 9 A HN 0.524 nan 8.150 nan 0.000 0.446 10 A N -0.991 121.845 122.820 0.026 0.000 1.873 10 A HA -0.061 4.259 4.320 0.000 0.000 0.215 10 A C 2.187 179.772 177.584 0.002 0.000 1.186 10 A CA 1.955 53.990 52.037 -0.003 0.000 0.616 10 A CB -0.472 18.493 19.000 -0.058 0.000 0.823 10 A HN 0.481 nan 8.150 nan 0.000 0.442 11 M N -0.112 119.495 119.600 0.011 0.000 2.080 11 M HA -0.104 4.376 4.480 0.000 0.000 0.260 11 M C 2.295 178.614 176.300 0.033 0.000 1.068 11 M CA 1.778 57.089 55.300 0.019 0.000 1.109 11 M CB -0.376 32.242 32.600 0.028 0.000 1.342 11 M HN 0.418 nan 8.290 nan 0.000 0.405 12 A N -0.732 122.108 122.820 0.034 0.000 1.940 12 A HA -0.261 4.059 4.320 0.000 0.000 0.219 12 A C 2.063 179.686 177.584 0.065 0.000 1.176 12 A CA 2.133 54.193 52.037 0.038 0.000 0.631 12 A CB -0.996 18.013 19.000 0.015 0.000 0.814 12 A HN 0.692 nan 8.150 nan 0.000 0.446 13 E N -0.324 119.911 120.200 0.057 0.000 2.107 13 E HA -0.202 4.148 4.350 0.000 0.000 0.191 13 E C 1.829 178.497 176.600 0.112 0.000 0.982 13 E CA 1.216 57.668 56.400 0.086 0.000 0.809 13 E CB -0.097 29.635 29.700 0.054 0.000 0.756 13 E HN 0.748 nan 8.360 nan 0.000 0.459 14 E N 0.132 120.377 120.200 0.074 0.000 2.072 14 E HA -0.132 4.218 4.350 0.000 0.000 0.191 14 E C 2.257 178.911 176.600 0.090 0.000 0.985 14 E CA 0.909 57.347 56.400 0.064 0.000 0.801 14 E CB 0.095 29.815 29.700 0.032 0.000 0.750 14 E HN 0.203 nan 8.360 nan 0.000 0.452 15 R N 0.055 120.616 120.500 0.102 0.000 2.081 15 R HA -0.137 4.203 4.340 0.000 0.000 0.235 15 R C 2.380 178.801 176.300 0.202 0.000 1.131 15 R CA 1.251 57.424 56.100 0.123 0.000 0.960 15 R CB -0.731 29.626 30.300 0.095 0.000 0.856 15 R HN 0.400 nan 8.270 nan 0.000 0.436 16 H N 1.353 120.492 119.070 0.115 0.000 2.387 16 H HA -0.087 4.469 4.556 0.000 0.000 0.299 16 H C 1.797 177.235 175.328 0.184 0.000 1.090 16 H CA 1.563 57.714 56.048 0.172 0.000 1.332 16 H CB 0.343 30.182 29.762 0.128 0.000 1.386 16 H HN 0.321 nan 8.280 nan 0.000 0.516 17 Q N 0.184 120.057 119.800 0.121 0.000 2.119 17 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 17 Q C 2.225 178.233 176.000 0.013 0.000 0.972 17 Q CA 1.259 57.075 55.803 0.023 0.000 0.847 17 Q CB 0.151 28.919 28.738 0.050 0.000 0.903 17 Q HN 0.626 nan 8.270 nan 0.000 0.433 18 E N 0.193 120.437 120.200 0.074 0.000 2.051 18 E HA -0.206 4.144 4.350 0.000 0.000 0.192 18 E C 1.625 178.305 176.600 0.133 0.000 0.991 18 E CA 0.924 57.378 56.400 0.091 0.000 0.799 18 E CB -0.318 29.447 29.700 0.109 0.000 0.748 18 E HN 0.510 nan 8.360 nan 0.000 0.449 19 W N 1.752 123.051 121.300 -0.003 0.000 2.338 19 W HA -0.222 4.438 4.660 0.000 0.000 0.304 19 W C 1.587 178.129 176.519 0.037 0.000 1.212 19 W CA 1.060 58.417 57.345 0.020 0.000 1.264 19 W CB -0.154 29.302 29.460 -0.006 0.000 1.142 19 W HN 0.074 nan 8.180 nan 0.000 0.512 20 L N 0.568 121.585 121.223 -0.343 0.000 2.083 20 L HA -0.218 4.122 4.340 0.000 0.000 0.209 20 L C 2.789 179.480 176.870 -0.299 0.000 1.083 20 L CA 1.603 56.184 54.840 -0.432 0.000 0.752 20 L CB -0.905 40.960 42.059 -0.323 0.000 0.899 20 L HN -0.051 nan 8.230 nan 0.000 0.433 21 R N -0.153 120.251 120.500 -0.160 0.000 2.105 21 R HA -0.235 4.105 4.340 0.000 0.000 0.239 21 R C 2.272 178.504 176.300 -0.114 0.000 1.135 21 R CA 1.629 57.669 56.100 -0.100 0.000 0.967 21 R CB -0.372 29.912 30.300 -0.026 0.000 0.861 21 R HN 0.252 nan 8.270 nan 0.000 0.442 22 F N -0.080 119.717 119.950 -0.254 0.000 2.146 22 F HA -0.137 4.390 4.527 0.000 0.000 0.298 22 F C 1.761 177.362 175.800 -0.331 0.000 1.096 22 F CA 1.335 59.181 58.000 -0.256 0.000 1.275 22 F CB -0.305 38.555 39.000 -0.233 0.000 1.008 22 F HN -0.177 nan 8.300 nan 0.000 0.480 23 V N 0.399 119.949 119.914 -0.607 0.000 2.427 23 V HA -0.274 3.846 4.120 0.000 0.000 0.248 23 V C 2.300 178.140 176.094 -0.424 0.000 1.051 23 V CA 2.247 64.180 62.300 -0.611 0.000 1.048 23 V CB -0.661 30.800 31.823 -0.603 0.000 0.666 23 V HN 0.398 nan 8.190 nan 0.000 0.456 24 D N -0.148 120.052 120.400 -0.334 0.000 2.117 24 D HA -0.159 4.482 4.640 0.000 0.000 0.197 24 D C 2.112 178.285 176.300 -0.213 0.000 0.987 24 D CA 1.379 55.246 54.000 -0.223 0.000 0.829 24 D CB 0.158 40.855 40.800 -0.171 0.000 0.961 24 D HN 0.366 nan 8.370 nan 0.000 0.460 25 L N 0.883 121.948 121.223 -0.264 0.000 2.046 25 L HA -0.132 4.208 4.340 0.000 0.000 0.208 25 L C 2.188 178.903 176.870 -0.258 0.000 1.077 25 L CA 1.275 55.979 54.840 -0.226 0.000 0.747 25 L CB -0.668 41.271 42.059 -0.201 0.000 0.896 25 L HN 0.048 nan 8.230 nan 0.000 0.432 26 L N -0.368 120.604 121.223 -0.418 0.000 2.109 26 L HA -0.142 4.198 4.340 0.000 0.000 0.207 26 L C 2.466 179.276 176.870 -0.101 0.000 1.086 26 L CA 1.723 56.350 54.840 -0.356 0.000 0.760 26 L CB -1.001 40.687 42.059 -0.618 0.000 0.910 26 L HN 0.330 nan 8.230 nan 0.000 0.437 27 K N -0.348 119.996 120.400 -0.094 0.000 2.009 27 K HA -0.214 4.106 4.320 0.000 0.000 0.210 27 K C 1.970 178.590 176.600 0.033 0.000 1.049 27 K CA 1.629 57.926 56.287 0.017 0.000 0.929 27 K CB -0.197 32.263 32.500 -0.067 0.000 0.714 27 K HN 0.425 nan 8.250 nan 0.000 0.440 28 N N 0.775 119.454 118.700 -0.035 0.000 2.094 28 N HA -0.193 4.547 4.740 0.000 0.000 0.191 28 N C 1.741 177.251 175.510 -0.001 0.000 1.023 28 N CA 1.464 54.500 53.050 -0.024 0.000 0.857 28 N CB -0.386 38.070 38.487 -0.052 0.000 1.013 28 N HN 0.299 nan 8.380 nan 0.000 0.426 29 A N 0.637 123.438 122.820 -0.032 0.000 1.873 29 A HA -0.210 4.110 4.320 0.000 0.000 0.218 29 A C 2.036 179.664 177.584 0.074 0.000 1.193 29 A CA 1.389 53.405 52.037 -0.034 0.000 0.629 29 A CB -1.202 17.723 19.000 -0.126 0.000 0.826 29 A HN 0.314 nan 8.150 nan 0.000 0.447 30 Y N 0.369 120.712 120.300 0.071 0.000 2.102 30 Y HA -0.309 4.241 4.550 0.000 0.000 0.280 30 Y C 2.790 178.711 175.900 0.034 0.000 1.178 30 Y CA 2.168 60.278 58.100 0.017 0.000 1.146 30 Y CB -0.676 37.688 38.460 -0.161 0.000 0.968 30 Y HN 0.482 nan 8.280 nan 0.000 0.504 31 Q N -0.608 119.286 119.800 0.158 0.000 2.234 31 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 31 Q C 1.449 177.495 176.000 0.076 0.000 0.980 31 Q CA 1.366 57.219 55.803 0.083 0.000 0.869 31 Q CB -0.181 28.579 28.738 0.037 0.000 0.912 31 Q HN 0.553 nan 8.270 nan 0.000 0.436 32 N N -0.042 118.705 118.700 0.079 0.000 2.254 32 N HA -0.042 4.698 4.740 0.000 0.000 0.190 32 N C -0.418 175.124 175.510 0.054 0.000 1.107 32 N CA 0.453 53.531 53.050 0.048 0.000 0.869 32 N CB 0.720 39.214 38.487 0.013 0.000 0.983 32 N HN 0.102 nan 8.380 nan 0.000 0.487 33 D N -0.197 120.278 120.400 0.124 0.000 3.091 33 D HA -0.134 4.506 4.640 0.000 0.000 0.216 33 D C -0.006 176.206 176.300 -0.146 0.000 1.129 33 D CA 0.393 54.436 54.000 0.072 0.000 0.913 33 D CB -1.324 39.501 40.800 0.043 0.000 1.101 33 D HN 0.221 nan 8.370 nan 0.000 0.426 34 L N 0.051 121.201 121.223 -0.123 0.000 2.818 34 L HA 0.256 4.597 4.340 0.000 0.000 0.243 34 L C 1.742 178.441 176.870 -0.284 0.000 1.185 34 L CA -0.081 54.643 54.840 -0.193 0.000 0.988 34 L CB -0.192 41.807 42.059 -0.100 0.000 1.292 34 L HN 0.300 nan 8.230 nan 0.000 0.519 35 H N -2.460 116.469 119.070 -0.236 0.000 2.389 35 H HA -0.129 4.427 4.556 0.000 0.000 0.299 35 H C 1.997 177.180 175.328 -0.241 0.000 1.081 35 H CA 0.866 56.673 56.048 -0.401 0.000 1.345 35 H CB -0.092 29.092 29.762 -0.963 0.000 1.393 35 H HN 0.089 nan 8.280 nan 0.000 0.520 36 L N 1.157 122.081 121.223 -0.498 0.000 1.994 36 L HA -0.022 4.318 4.340 0.000 0.000 0.208 36 L C -0.438 176.353 176.870 -0.132 0.000 1.071 36 L CA 1.496 56.206 54.840 -0.217 0.000 0.745 36 L CB -1.393 40.545 42.059 -0.200 0.000 0.892 36 L HN 0.337 nan 8.230 nan 0.000 0.431 37 P HA -0.136 nan 4.420 nan 0.000 0.217 37 P C 2.075 179.338 177.300 -0.061 0.000 1.151 37 P CA 0.885 63.935 63.100 -0.085 0.000 0.828 37 P CB 0.025 31.674 31.700 -0.085 0.000 0.788 38 L N -0.537 120.639 121.223 -0.078 0.000 2.012 38 L HA -0.133 4.207 4.340 0.000 0.000 0.210 38 L C 2.408 179.287 176.870 0.014 0.000 1.073 38 L CA 1.812 56.629 54.840 -0.039 0.000 0.748 38 L CB -1.396 40.621 42.059 -0.070 0.000 0.891 38 L HN -0.160 nan 8.230 nan 0.000 0.431 39 L N -1.105 120.119 121.223 0.002 0.000 2.217 39 L HA -0.143 4.197 4.340 0.000 0.000 0.211 39 L C 2.151 179.050 176.870 0.049 0.000 1.107 39 L CA 1.101 55.978 54.840 0.061 0.000 0.783 39 L CB -0.542 41.551 42.059 0.056 0.000 0.919 39 L HN 0.403 nan 8.230 nan 0.000 0.442 40 N N -0.044 118.666 118.700 0.017 0.000 2.166 40 N HA -0.220 4.520 4.740 0.000 0.000 0.186 40 N C 1.799 177.322 175.510 0.020 0.000 1.019 40 N CA 0.895 53.954 53.050 0.014 0.000 0.856 40 N CB -0.001 38.484 38.487 -0.002 0.000 0.993 40 N HN 0.168 nan 8.380 nan 0.000 0.426 41 L N 0.546 121.783 121.223 0.022 0.000 2.005 41 L HA -0.036 4.304 4.340 0.000 0.000 0.207 41 L C 1.871 178.767 176.870 0.043 0.000 1.072 41 L CA 1.546 56.403 54.840 0.027 0.000 0.744 41 L CB -0.217 41.855 42.059 0.022 0.000 0.895 41 L HN 0.129 nan 8.230 nan 0.000 0.433 42 M N -0.655 118.989 119.600 0.074 0.000 2.492 42 M HA 0.176 4.656 4.480 0.000 0.000 0.262 42 M C 0.456 176.786 176.300 0.051 0.000 1.090 42 M CA 0.718 56.073 55.300 0.093 0.000 1.110 42 M CB -0.719 32.011 32.600 0.216 0.000 1.407 42 M HN 0.132 nan 8.290 nan 0.000 0.470 43 L N -0.228 121.026 121.223 0.052 0.000 2.323 43 L HA 0.419 4.759 4.340 0.000 0.000 0.265 43 L C 0.450 177.335 176.870 0.025 0.000 1.012 43 L CA -0.813 54.048 54.840 0.034 0.000 0.820 43 L CB 2.165 44.258 42.059 0.057 0.000 1.334 43 L HN 0.060 nan 8.230 nan 0.000 0.427 44 T N -2.726 111.838 114.554 0.016 0.000 2.922 44 T HA 0.331 4.681 4.350 0.000 0.000 0.285 44 T C -2.027 172.683 174.700 0.017 0.000 1.005 44 T CA -1.810 60.298 62.100 0.013 0.000 1.061 44 T CB 1.630 70.502 68.868 0.007 0.000 1.007 44 T HN 0.306 nan 8.240 nan 0.000 0.502 45 P HA -0.134 nan 4.420 nan 0.000 0.216 45 P C 1.127 178.436 177.300 0.016 0.000 1.157 45 P CA 1.212 64.321 63.100 0.016 0.000 0.880 45 P CB 0.028 31.735 31.700 0.012 0.000 0.791 46 D N -0.481 119.926 120.400 0.012 0.000 2.144 46 D HA -0.148 4.492 4.640 0.000 0.000 0.199 46 D C 1.879 178.187 176.300 0.013 0.000 0.984 46 D CA 1.058 55.065 54.000 0.011 0.000 0.834 46 D CB -0.342 40.462 40.800 0.007 0.000 0.955 46 D HN 0.360 nan 8.370 nan 0.000 0.465 47 E N 0.533 120.741 120.200 0.014 0.000 2.106 47 E HA -0.102 4.248 4.350 0.000 0.000 0.192 47 E C 2.246 178.863 176.600 0.029 0.000 0.984 47 E CA 0.576 56.986 56.400 0.017 0.000 0.806 47 E CB 0.107 29.814 29.700 0.013 0.000 0.750 47 E HN 0.192 nan 8.360 nan 0.000 0.458 48 R N 0.828 121.348 120.500 0.033 0.000 2.073 48 R HA -0.137 4.203 4.340 0.000 0.000 0.234 48 R C 2.236 178.558 176.300 0.037 0.000 1.134 48 R CA 1.379 57.505 56.100 0.043 0.000 0.952 48 R CB -0.171 30.154 30.300 0.042 0.000 0.850 48 R HN 0.227 nan 8.270 nan 0.000 0.433 49 E N 0.584 120.801 120.200 0.028 0.000 2.058 49 E HA -0.218 4.132 4.350 0.000 0.000 0.194 49 E C 2.116 178.730 176.600 0.024 0.000 0.997 49 E CA 1.297 57.712 56.400 0.024 0.000 0.801 49 E CB -0.192 29.518 29.700 0.017 0.000 0.746 49 E HN 0.370 nan 8.360 nan 0.000 0.450 50 A N 1.220 124.053 122.820 0.022 0.000 1.908 50 A HA -0.187 4.133 4.320 0.000 0.000 0.218 50 A C 2.213 179.813 177.584 0.027 0.000 1.181 50 A CA 1.236 53.285 52.037 0.020 0.000 0.627 50 A CB -0.668 18.340 19.000 0.014 0.000 0.818 50 A HN 0.144 nan 8.150 nan 0.000 0.445 51 L N -0.874 120.371 121.223 0.036 0.000 2.093 51 L HA -0.081 4.259 4.340 0.000 0.000 0.208 51 L C 2.808 179.707 176.870 0.047 0.000 1.085 51 L CA 0.859 55.728 54.840 0.048 0.000 0.755 51 L CB -0.678 41.421 42.059 0.067 0.000 0.904 51 L HN 0.494 nan 8.230 nan 0.000 0.435 52 G N -0.848 107.977 108.800 0.042 0.000 2.442 52 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 52 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 52 G C 1.584 176.501 174.900 0.029 0.000 1.141 52 G CA 1.401 46.523 45.100 0.038 0.000 0.763 52 G HN 0.280 nan 8.290 nan 0.000 0.554 53 T N 0.173 114.742 114.554 0.025 0.000 2.896 53 T HA 0.010 4.360 4.350 0.000 0.000 0.263 53 T C 2.551 177.262 174.700 0.019 0.000 1.050 53 T CA 0.953 63.065 62.100 0.019 0.000 1.140 53 T CB -0.043 68.835 68.868 0.015 0.000 0.877 53 T HN 0.145 nan 8.240 nan 0.000 0.457 54 R N 0.720 121.235 120.500 0.024 0.000 2.080 54 R HA -0.049 4.292 4.340 0.000 0.000 0.236 54 R C 2.434 178.750 176.300 0.026 0.000 1.137 54 R CA 1.101 57.216 56.100 0.025 0.000 0.943 54 R CB -1.153 29.166 30.300 0.031 0.000 0.846 54 R HN 0.205 nan 8.270 nan 0.000 0.431 55 V N 0.857 120.790 119.914 0.031 0.000 2.287 55 V HA -0.290 3.830 4.120 0.000 0.000 0.248 55 V C 2.305 178.407 176.094 0.013 0.000 1.053 55 V CA 1.749 64.066 62.300 0.027 0.000 1.027 55 V CB -0.294 31.550 31.823 0.034 0.000 0.646 55 V HN 0.309 nan 8.190 nan 0.000 0.447 56 R N -0.379 120.128 120.500 0.012 0.000 2.115 56 R HA -0.181 4.159 4.340 0.000 0.000 0.239 56 R C 2.200 178.502 176.300 0.003 0.000 1.133 56 R CA 2.539 58.642 56.100 0.006 0.000 0.935 56 R CB -0.939 29.366 30.300 0.008 0.000 0.853 56 R HN 0.566 nan 8.270 nan 0.000 0.433 57 I N 0.260 120.834 120.570 0.007 0.000 2.151 57 I HA -0.310 3.860 4.170 0.000 0.000 0.243 57 I C 2.469 178.588 176.117 0.004 0.000 1.080 57 I CA 1.311 62.614 61.300 0.005 0.000 1.339 57 I CB -0.321 37.684 38.000 0.008 0.000 1.039 57 I HN -0.020 nan 8.210 nan 0.000 0.409 58 V N 0.514 120.432 119.914 0.007 0.000 2.358 58 V HA -0.297 3.823 4.120 0.000 0.000 0.246 58 V C 2.484 178.575 176.094 -0.006 0.000 1.047 58 V CA 2.160 64.463 62.300 0.006 0.000 1.035 58 V CB -0.571 31.260 31.823 0.015 0.000 0.658 58 V HN 0.501 nan 8.190 nan 0.000 0.452 59 E N -0.169 120.024 120.200 -0.011 0.000 2.077 59 E HA -0.233 4.118 4.350 0.000 0.000 0.193 59 E C 2.152 178.741 176.600 -0.019 0.000 0.989 59 E CA 1.351 57.737 56.400 -0.023 0.000 0.800 59 E CB 0.021 29.706 29.700 -0.024 0.000 0.746 59 E HN 0.616 nan 8.360 nan 0.000 0.452 60 E N 0.198 120.391 120.200 -0.011 0.000 2.158 60 E HA -0.133 4.217 4.350 0.000 0.000 0.191 60 E C 2.210 178.806 176.600 -0.007 0.000 0.982 60 E CA 0.316 56.711 56.400 -0.009 0.000 0.823 60 E CB -0.068 29.628 29.700 -0.006 0.000 0.766 60 E HN 0.237 nan 8.360 nan 0.000 0.468 61 L N 1.096 122.317 121.223 -0.005 0.000 1.955 61 L HA -0.193 4.148 4.340 0.000 0.000 0.213 61 L C 2.556 179.423 176.870 -0.005 0.000 1.072 61 L CA 1.492 56.331 54.840 -0.003 0.000 0.755 61 L CB -1.043 41.017 42.059 0.001 0.000 0.888 61 L HN 0.102 nan 8.230 nan 0.000 0.432 62 L N -0.858 120.361 121.223 -0.008 0.000 2.051 62 L HA -0.290 4.050 4.340 0.000 0.000 0.214 62 L C 2.802 179.663 176.870 -0.015 0.000 1.076 62 L CA 1.526 56.359 54.840 -0.012 0.000 0.758 62 L CB -0.628 41.419 42.059 -0.020 0.000 0.890 62 L HN 0.386 nan 8.230 nan 0.000 0.433 63 R N 0.978 121.468 120.500 -0.017 0.000 2.092 63 R HA -0.114 4.226 4.340 0.000 0.000 0.231 63 R C 1.191 177.484 176.300 -0.012 0.000 1.119 63 R CA 1.095 57.185 56.100 -0.017 0.000 0.970 63 R CB -0.408 29.880 30.300 -0.019 0.000 0.864 63 R HN 0.437 nan 8.270 nan 0.000 0.440 64 G N -0.509 108.285 108.800 -0.009 0.000 2.366 64 G HA2 -0.355 3.605 3.960 0.000 0.000 0.299 64 G HA3 -0.355 3.605 3.960 0.000 0.000 0.299 64 G C 0.390 175.286 174.900 -0.006 0.000 1.020 64 G CA 1.139 46.236 45.100 -0.006 0.000 1.026 64 G HN 0.664 nan 8.290 nan 0.000 0.512 65 E N -0.821 119.375 120.200 -0.007 0.000 2.132 65 E HA 0.546 4.896 4.350 0.000 0.000 0.193 65 E C 1.474 178.071 176.600 -0.004 0.000 0.951 65 E CA 1.324 57.721 56.400 -0.006 0.000 0.843 65 E CB -0.086 29.610 29.700 -0.007 0.000 0.807 65 E HN 0.842 nan 8.360 nan 0.000 0.467 66 M N 0.718 120.315 119.600 -0.004 0.000 2.613 66 M HA 0.498 4.978 4.480 0.000 0.000 0.301 66 M C 0.460 176.758 176.300 -0.002 0.000 1.205 66 M CA -0.852 54.446 55.300 -0.003 0.000 0.950 66 M CB 2.198 34.796 32.600 -0.003 0.000 1.585 66 M HN 0.184 nan 8.290 nan 0.000 0.490 67 S N -0.293 115.406 115.700 -0.002 0.000 2.669 67 S HA 0.243 4.713 4.470 0.000 0.000 0.270 67 S C 0.545 175.144 174.600 -0.001 0.000 1.225 67 S CA -0.777 57.423 58.200 -0.001 0.000 0.991 67 S CB 1.057 64.257 63.200 -0.001 0.000 0.987 67 S HN 0.792 nan 8.310 nan 0.000 0.552 68 Q N -0.074 119.725 119.800 -0.000 0.000 2.170 68 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 68 Q C 2.285 178.286 176.000 0.000 0.000 0.976 68 Q CA 1.191 56.994 55.803 0.000 0.000 0.858 68 Q CB -0.144 28.595 28.738 0.001 0.000 0.907 68 Q HN 0.620 nan 8.270 nan 0.000 0.433 69 R N 0.376 120.876 120.500 0.000 0.000 2.093 69 R HA -0.087 4.253 4.340 0.000 0.000 0.224 69 R C 1.943 178.243 176.300 0.000 0.000 1.101 69 R CA 1.097 57.197 56.100 0.000 0.000 0.979 69 R CB 0.149 30.449 30.300 -0.000 0.000 0.877 69 R HN 0.326 nan 8.270 nan 0.000 0.441 70 E N 0.529 120.729 120.200 -0.000 0.000 2.106 70 E HA -0.198 4.152 4.350 0.000 0.000 0.192 70 E C 1.847 178.447 176.600 -0.000 0.000 0.984 70 E CA 0.721 57.121 56.400 -0.000 0.000 0.806 70 E CB -0.112 29.588 29.700 -0.001 0.000 0.750 70 E HN 0.097 nan 8.360 nan 0.000 0.458 71 L N 2.640 123.863 121.223 -0.000 0.000 1.970 71 L HA -0.257 4.084 4.340 0.000 0.000 0.212 71 L C 2.438 179.309 176.870 0.001 0.000 1.071 71 L CA 2.297 57.137 54.840 0.000 0.000 0.751 71 L CB -0.662 41.397 42.059 0.000 0.000 0.889 71 L HN 0.021 nan 8.230 nan 0.000 0.432 72 K N -0.954 119.447 120.400 0.001 0.000 2.144 72 K HA -0.291 4.029 4.320 0.000 0.000 0.209 72 K C 1.876 178.477 176.600 0.001 0.000 1.047 72 K CA 2.374 58.661 56.287 0.001 0.000 0.927 72 K CB -0.603 31.897 32.500 0.001 0.000 0.716 72 K HN 0.417 nan 8.250 nan 0.000 0.454 73 N N 0.535 119.236 118.700 0.001 0.000 2.207 73 N HA -0.111 4.629 4.740 0.000 0.000 0.182 73 N C 1.699 177.209 175.510 0.001 0.000 1.020 73 N CA 1.218 54.269 53.050 0.001 0.000 0.858 73 N CB 0.060 38.547 38.487 0.001 0.000 0.991 73 N HN 0.434 nan 8.380 nan 0.000 0.427 74 E N 0.025 120.226 120.200 0.001 0.000 2.077 74 E HA -0.079 4.271 4.350 0.000 0.000 0.193 74 E C 1.131 177.733 176.600 0.002 0.000 0.989 74 E CA 0.943 57.344 56.400 0.001 0.000 0.800 74 E CB 0.056 29.756 29.700 0.001 0.000 0.746 74 E HN 0.351 nan 8.360 nan 0.000 0.452 75 L N -0.904 120.320 121.223 0.003 0.000 2.567 75 L HA 0.301 4.641 4.340 0.000 0.000 0.225 75 L C 1.346 178.218 176.870 0.004 0.000 1.119 75 L CA 0.183 55.026 54.840 0.004 0.000 0.871 75 L CB 0.184 42.246 42.059 0.004 0.000 1.036 75 L HN 0.276 nan 8.230 nan 0.000 0.459 76 G N 1.128 109.930 108.800 0.003 0.000 2.341 76 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 76 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 76 G C 0.252 175.154 174.900 0.003 0.000 1.021 76 G CA 0.356 45.458 45.100 0.003 0.000 0.905 76 G HN 0.539 nan 8.290 nan 0.000 0.508 77 A N -0.651 122.171 122.820 0.003 0.000 2.320 77 A HA 0.921 5.241 4.320 0.000 0.000 0.334 77 A C 0.911 178.497 177.584 0.002 0.000 1.147 77 A CA 0.295 52.334 52.037 0.003 0.000 0.820 77 A CB 1.184 20.186 19.000 0.004 0.000 1.218 77 A HN 1.688 nan 8.150 nan 0.000 0.482 78 G N -0.090 108.711 108.800 0.002 0.000 2.483 78 G HA2 0.388 4.348 3.960 0.000 0.000 0.248 78 G HA3 0.388 4.348 3.960 0.000 0.000 0.248 78 G C 0.771 175.672 174.900 0.001 0.000 1.248 78 G CA -0.163 44.938 45.100 0.001 0.000 0.838 78 G HN 0.760 nan 8.290 nan 0.000 0.566 79 I N 2.493 123.063 120.570 0.001 0.000 2.248 79 I HA -0.255 3.915 4.170 0.000 0.000 0.248 79 I C 2.773 178.891 176.117 0.000 0.000 1.107 79 I CA 2.151 63.451 61.300 0.001 0.000 1.373 79 I CB -0.068 37.932 38.000 0.000 0.000 1.055 79 I HN 0.516 nan 8.210 nan 0.000 0.418 80 A N -1.377 121.443 122.820 -0.000 0.000 2.070 80 A HA -0.171 4.149 4.320 0.000 0.000 0.220 80 A C 2.264 179.848 177.584 -0.000 0.000 1.159 80 A CA 2.145 54.182 52.037 -0.001 0.000 0.656 80 A CB -1.078 17.921 19.000 -0.001 0.000 0.800 80 A HN 0.493 nan 8.150 nan 0.000 0.453 81 T N -0.192 114.363 114.554 0.001 0.000 2.937 81 T HA 0.000 4.350 4.350 0.000 0.000 0.260 81 T C 1.622 176.324 174.700 0.003 0.000 1.051 81 T CA 1.117 63.218 62.100 0.002 0.000 1.141 81 T CB -0.221 68.648 68.868 0.002 0.000 0.879 81 T HN 0.297 nan 8.240 nan 0.000 0.459 82 I N 1.979 122.550 120.570 0.003 0.000 2.252 82 I HA -0.090 4.080 4.170 0.000 0.000 0.245 82 I C 2.624 178.743 176.117 0.003 0.000 1.102 82 I CA 1.305 62.606 61.300 0.003 0.000 1.385 82 I CB -1.280 36.721 38.000 0.002 0.000 1.064 82 I HN 0.188 nan 8.210 nan 0.000 0.414 83 T N 0.376 114.931 114.554 0.002 0.000 2.788 83 T HA -0.150 4.200 4.350 0.000 0.000 0.268 83 T C 2.150 176.852 174.700 0.002 0.000 1.044 83 T CA 0.954 63.056 62.100 0.002 0.000 1.139 83 T CB -0.138 68.730 68.868 0.001 0.000 0.867 83 T HN 0.200 nan 8.240 nan 0.000 0.454 84 R N 0.570 121.071 120.500 0.002 0.000 2.080 84 R HA -0.080 4.260 4.340 0.000 0.000 0.236 84 R C 2.828 179.131 176.300 0.005 0.000 1.137 84 R CA 1.727 57.828 56.100 0.001 0.000 0.943 84 R CB -1.097 29.203 30.300 0.000 0.000 0.846 84 R HN 0.497 nan 8.270 nan 0.000 0.431 85 G N -0.047 108.757 108.800 0.006 0.000 2.491 85 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 85 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 85 G C 1.474 176.380 174.900 0.010 0.000 1.180 85 G CA 1.220 46.326 45.100 0.010 0.000 0.774 85 G HN 0.435 nan 8.290 nan 0.000 0.562 86 S N 0.982 116.687 115.700 0.007 0.000 2.359 86 S HA -0.208 4.262 4.470 0.000 0.000 0.222 86 S C 2.242 176.847 174.600 0.008 0.000 1.038 86 S CA 2.102 60.306 58.200 0.007 0.000 1.051 86 S CB -0.628 62.575 63.200 0.005 0.000 0.944 86 S HN 0.567 nan 8.310 nan 0.000 0.433 87 N N 0.293 118.996 118.700 0.006 0.000 2.223 87 N HA -0.028 4.712 4.740 0.000 0.000 0.185 87 N C 1.869 177.384 175.510 0.008 0.000 1.016 87 N CA 1.402 54.455 53.050 0.006 0.000 0.863 87 N CB -0.151 38.337 38.487 0.003 0.000 0.983 87 N HN 0.331 nan 8.380 nan 0.000 0.429 88 S N 0.367 116.073 115.700 0.010 0.000 2.371 88 S HA 0.006 4.476 4.470 0.000 0.000 0.224 88 S C 1.679 176.292 174.600 0.022 0.000 1.029 88 S CA 0.331 58.540 58.200 0.015 0.000 0.978 88 S CB -0.160 63.049 63.200 0.015 0.000 0.833 88 S HN 0.167 nan 8.310 nan 0.000 0.466 89 L N 2.464 123.701 121.223 0.022 0.000 2.043 89 L HA -0.096 4.244 4.340 0.000 0.000 0.212 89 L C 2.057 178.942 176.870 0.024 0.000 1.075 89 L CA 1.763 56.619 54.840 0.026 0.000 0.752 89 L CB -0.871 41.199 42.059 0.020 0.000 0.891 89 L HN 0.248 nan 8.230 nan 0.000 0.432 90 K N -0.930 119.480 120.400 0.018 0.000 2.057 90 K HA -0.078 4.242 4.320 0.000 0.000 0.207 90 K C 1.756 178.366 176.600 0.017 0.000 1.049 90 K CA 1.444 57.741 56.287 0.016 0.000 0.931 90 K CB -0.304 32.203 32.500 0.011 0.000 0.714 90 K HN 0.338 nan 8.250 nan 0.000 0.440 91 A N 1.235 124.066 122.820 0.017 0.000 2.235 91 A HA 0.208 4.529 4.320 0.000 0.000 0.208 91 A C 0.852 178.450 177.584 0.024 0.000 1.172 91 A CA 0.230 52.278 52.037 0.017 0.000 0.786 91 A CB -0.203 18.805 19.000 0.013 0.000 0.804 91 A HN 0.268 nan 8.150 nan 0.000 0.479 92 A N 0.995 123.833 122.820 0.031 0.000 2.363 92 A HA 0.570 4.890 4.320 0.000 0.000 0.270 92 A C -2.343 175.265 177.584 0.041 0.000 1.121 92 A CA -1.351 50.711 52.037 0.042 0.000 0.800 92 A CB -0.208 18.823 19.000 0.052 0.000 1.052 92 A HN 0.220 nan 8.150 nan 0.000 0.493 93 P HA 0.079 nan 4.420 nan 0.000 0.267 93 P C 1.138 178.466 177.300 0.047 0.000 1.201 93 P CA -0.297 62.826 63.100 0.039 0.000 0.775 93 P CB 0.431 32.154 31.700 0.038 0.000 0.854 94 V N 1.793 121.731 119.914 0.040 0.000 2.287 94 V HA -0.270 3.850 4.120 0.000 0.000 0.248 94 V C 1.961 178.091 176.094 0.060 0.000 1.053 94 V CA 2.003 64.329 62.300 0.044 0.000 1.027 94 V CB -1.218 30.625 31.823 0.033 0.000 0.646 94 V HN 0.523 nan 8.190 nan 0.000 0.447 95 E N 0.427 120.662 120.200 0.057 0.000 2.058 95 E HA -0.234 4.116 4.350 0.000 0.000 0.194 95 E C 1.942 178.620 176.600 0.130 0.000 0.997 95 E CA 1.412 57.856 56.400 0.073 0.000 0.801 95 E CB -0.690 29.033 29.700 0.038 0.000 0.746 95 E HN 0.496 nan 8.360 nan 0.000 0.450 96 L N 0.760 122.054 121.223 0.118 0.000 2.017 96 L HA -0.143 4.197 4.340 0.000 0.000 0.208 96 L C 2.208 179.208 176.870 0.216 0.000 1.073 96 L CA 1.840 56.796 54.840 0.194 0.000 0.745 96 L CB -0.229 41.915 42.059 0.142 0.000 0.894 96 L HN -0.031 nan 8.230 nan 0.000 0.432 97 R N -0.896 119.681 120.500 0.129 0.000 2.105 97 R HA -0.249 4.091 4.340 0.000 0.000 0.239 97 R C 2.350 178.698 176.300 0.079 0.000 1.135 97 R CA 1.964 58.117 56.100 0.089 0.000 0.967 97 R CB -0.364 29.971 30.300 0.058 0.000 0.861 97 R HN 0.718 nan 8.270 nan 0.000 0.442 98 Q N 0.013 119.874 119.800 0.101 0.000 2.016 98 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 98 Q C 1.608 177.675 176.000 0.111 0.000 0.978 98 Q CA 1.672 57.530 55.803 0.091 0.000 0.833 98 Q CB -1.388 27.408 28.738 0.097 0.000 0.895 98 Q HN 0.622 nan 8.270 nan 0.000 0.427 99 W N 0.985 122.285 121.300 0.000 0.000 2.304 99 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 99 W C 1.939 178.457 176.519 -0.002 0.000 1.233 99 W CA 2.045 59.389 57.345 -0.002 0.000 1.261 99 W CB -0.560 28.898 29.460 -0.003 0.000 1.150 99 W HN 0.358 nan 8.180 nan 0.000 0.494 100 L N 0.268 121.411 121.223 -0.133 0.000 1.971 100 L HA -0.300 4.040 4.340 0.000 0.000 0.215 100 L C 2.589 179.314 176.870 -0.241 0.000 1.072 100 L CA 2.304 56.990 54.840 -0.257 0.000 0.758 100 L CB -1.087 40.949 42.059 -0.039 0.000 0.889 100 L HN 0.085 nan 8.230 nan 0.000 0.433 101 E N -0.315 119.810 120.200 -0.125 0.000 2.058 101 E HA -0.305 4.045 4.350 0.000 0.000 0.194 101 E C 1.979 178.501 176.600 -0.128 0.000 0.997 101 E CA 1.518 57.859 56.400 -0.099 0.000 0.801 101 E CB -0.218 29.453 29.700 -0.048 0.000 0.746 101 E HN 0.535 nan 8.360 nan 0.000 0.450 102 E N 1.109 121.225 120.200 -0.140 0.000 2.023 102 E HA -0.193 4.157 4.350 0.000 0.000 0.196 102 E C 2.207 178.679 176.600 -0.213 0.000 1.003 102 E CA 1.350 57.667 56.400 -0.137 0.000 0.809 102 E CB 0.011 29.652 29.700 -0.097 0.000 0.755 102 E HN 0.049 nan 8.360 nan 0.000 0.449 103 V N 0.697 120.371 119.914 -0.399 0.000 2.283 103 V HA -0.198 3.922 4.120 0.000 0.000 0.243 103 V C 2.449 178.351 176.094 -0.320 0.000 1.039 103 V CA 1.501 63.522 62.300 -0.465 0.000 1.016 103 V CB -0.253 30.979 31.823 -0.984 0.000 0.650 103 V HN 0.348 nan 8.190 nan 0.000 0.449 104 L N -1.069 119.964 121.223 -0.316 0.000 2.044 104 L HA -0.012 4.328 4.340 0.000 0.000 0.205 104 L C 1.035 177.827 176.870 -0.129 0.000 1.075 104 L CA 1.100 55.821 54.840 -0.199 0.000 0.747 104 L CB -0.048 41.906 42.059 -0.176 0.000 0.903 104 L HN 0.220 nan 8.230 nan 0.000 0.435 105 L N 0.000 121.152 121.223 -0.118 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 105 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502