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 1kx3_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.542 176.600 -0.097 0.000 0.988 16 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 16 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 17 R N 3.500 123.930 120.500 -0.117 0.000 2.294 17 R HA 0.356 4.696 4.340 0.000 0.000 0.319 17 R C -0.230 175.922 176.300 -0.246 0.000 0.984 17 R CA -0.727 55.184 56.100 -0.316 0.000 0.861 17 R CB 0.613 30.747 30.300 -0.277 0.000 1.104 17 R HN 0.774 nan 8.270 nan 0.000 0.451 18 H N 0.891 119.962 119.070 0.002 0.000 2.741 18 H HA -0.211 4.345 4.556 0.000 0.000 0.323 18 H C -0.210 175.120 175.328 0.003 0.000 1.163 18 H CA 0.283 56.333 56.048 0.003 0.000 1.124 18 H CB -0.143 29.621 29.762 0.002 0.000 1.035 18 H HN 0.566 nan 8.280 nan 0.000 0.790 19 R N 1.850 122.437 120.500 0.145 0.000 2.906 19 R HA 0.020 4.360 4.340 0.000 0.000 0.282 19 R C -0.897 175.438 176.300 0.058 0.000 0.943 19 R CA -0.475 55.670 56.100 0.075 0.000 0.889 19 R CB 0.507 30.833 30.300 0.044 0.000 1.433 19 R HN 0.659 nan 8.270 nan 0.000 0.345 20 K N 1.615 122.043 120.400 0.046 0.000 2.579 20 K HA -0.070 4.250 4.320 0.000 0.000 0.277 20 K C -0.470 176.144 176.600 0.024 0.000 0.985 20 K CA 0.549 56.852 56.287 0.028 0.000 1.088 20 K CB 0.394 32.904 32.500 0.017 0.000 0.836 20 K HN 0.284 nan 8.250 nan 0.000 0.487 21 V N 6.576 126.502 119.914 0.019 0.000 2.508 21 V HA 0.112 4.232 4.120 0.000 0.000 0.281 21 V C 0.360 176.462 176.094 0.013 0.000 1.041 21 V CA -0.299 62.011 62.300 0.016 0.000 1.016 21 V CB 0.395 32.227 31.823 0.014 0.000 0.984 21 V HN 0.550 nan 8.190 nan 0.000 0.478 22 L N 7.798 129.029 121.223 0.013 0.000 2.265 22 L HA 0.657 4.997 4.340 0.000 0.000 0.288 22 L C 0.307 177.183 176.870 0.011 0.000 1.058 22 L CA -0.226 54.621 54.840 0.012 0.000 0.809 22 L CB 0.556 42.622 42.059 0.012 0.000 1.179 22 L HN 0.743 nan 8.230 nan 0.000 0.429 23 R N 1.221 121.727 120.500 0.010 0.000 2.668 23 R HA 0.371 4.711 4.340 0.000 0.000 0.272 23 R C -0.771 175.534 176.300 0.009 0.000 1.019 23 R CA -0.949 55.157 56.100 0.009 0.000 0.894 23 R CB 1.323 31.628 30.300 0.008 0.000 1.228 23 R HN 0.438 nan 8.270 nan 0.000 0.460 24 D N 0.325 120.731 120.400 0.010 0.000 2.983 24 D HA -0.163 4.477 4.640 0.000 0.000 0.225 24 D C 0.026 176.332 176.300 0.012 0.000 1.174 24 D CA 1.219 55.225 54.000 0.011 0.000 0.831 24 D CB -0.595 40.210 40.800 0.009 0.000 1.104 24 D HN 0.721 nan 8.370 nan 0.000 0.421 25 N N -0.109 118.598 118.700 0.012 0.000 2.573 25 N HA -0.109 4.631 4.740 0.000 0.000 0.187 25 N C 1.820 177.339 175.510 0.016 0.000 1.107 25 N CA 0.490 53.548 53.050 0.013 0.000 0.918 25 N CB 0.015 38.510 38.487 0.013 0.000 0.966 25 N HN 0.460 nan 8.380 nan 0.000 0.448 26 I N 1.601 122.182 120.570 0.019 0.000 2.614 26 I HA -0.179 3.991 4.170 0.000 0.000 0.258 26 I C 1.793 177.923 176.117 0.022 0.000 1.189 26 I CA 1.198 62.512 61.300 0.024 0.000 1.462 26 I CB -0.063 37.952 38.000 0.026 0.000 1.092 26 I HN -0.031 nan 8.210 nan 0.000 0.442 27 Q N 0.126 119.936 119.800 0.016 0.000 2.488 27 Q HA 0.077 4.417 4.340 0.000 0.000 0.211 27 Q C 2.064 178.068 176.000 0.006 0.000 0.967 27 Q CA 0.946 56.757 55.803 0.012 0.000 0.926 27 Q CB -0.446 28.297 28.738 0.007 0.000 0.992 27 Q HN 0.623 nan 8.270 nan 0.000 0.506 28 G N 0.312 109.117 108.800 0.008 0.000 2.534 28 G HA2 -0.061 3.899 3.960 0.000 0.000 0.217 28 G HA3 -0.061 3.899 3.960 0.000 0.000 0.217 28 G C 0.762 175.666 174.900 0.006 0.000 1.128 28 G CA -0.117 44.986 45.100 0.005 0.000 0.784 28 G HN 0.176 nan 8.290 nan 0.000 0.542 29 I N 3.524 124.102 120.570 0.013 0.000 2.243 29 I HA 0.137 4.307 4.170 0.000 0.000 0.297 29 I C 1.088 177.214 176.117 0.015 0.000 1.161 29 I CA -0.515 60.796 61.300 0.018 0.000 1.298 29 I CB -0.978 37.039 38.000 0.029 0.000 1.475 29 I HN -0.009 nan 8.210 nan 0.000 0.561 30 T N 1.363 115.915 114.554 -0.004 0.000 2.828 30 T HA 0.155 4.505 4.350 0.000 0.000 0.290 30 T C 1.307 175.967 174.700 -0.065 0.000 1.019 30 T CA -0.527 61.551 62.100 -0.037 0.000 1.031 30 T CB 1.761 70.600 68.868 -0.047 0.000 1.001 30 T HN 0.608 nan 8.240 nan 0.000 0.531 31 K N 1.054 121.342 120.400 -0.187 0.000 2.044 31 K HA -0.095 4.225 4.320 0.000 0.000 0.210 31 K C -0.855 175.607 176.600 -0.229 0.000 1.049 31 K CA 1.590 57.611 56.287 -0.442 0.000 0.927 31 K CB -1.248 30.835 32.500 -0.695 0.000 0.713 31 K HN 0.464 nan 8.250 nan 0.000 0.443 32 P HA -0.067 nan 4.420 nan 0.000 0.217 32 P C 0.839 178.131 177.300 -0.013 0.000 1.151 32 P CA 1.654 64.716 63.100 -0.063 0.000 0.828 32 P CB -0.017 31.650 31.700 -0.054 0.000 0.788 33 A N -0.503 122.311 122.820 -0.010 0.000 1.930 33 A HA -0.147 4.173 4.320 0.000 0.000 0.217 33 A C 2.189 179.795 177.584 0.037 0.000 1.175 33 A CA 1.320 53.364 52.037 0.010 0.000 0.627 33 A CB -1.586 17.419 19.000 0.007 0.000 0.815 33 A HN 0.112 nan 8.150 nan 0.000 0.443 34 I N -1.064 119.550 120.570 0.073 0.000 2.315 34 I HA -0.215 3.955 4.170 0.000 0.000 0.248 34 I C 2.675 178.874 176.117 0.136 0.000 1.117 34 I CA 1.438 62.813 61.300 0.126 0.000 1.404 34 I CB -0.298 37.856 38.000 0.256 0.000 1.071 34 I HN 0.373 nan 8.210 nan 0.000 0.419 35 R N 1.280 121.878 120.500 0.163 0.000 2.081 35 R HA -0.167 4.173 4.340 0.000 0.000 0.235 35 R C 2.462 178.801 176.300 0.064 0.000 1.131 35 R CA 1.472 57.655 56.100 0.139 0.000 0.960 35 R CB -0.097 30.268 30.300 0.109 0.000 0.856 35 R HN 0.273 nan 8.270 nan 0.000 0.436 36 R N 0.220 120.745 120.500 0.042 0.000 2.073 36 R HA -0.113 4.227 4.340 0.000 0.000 0.234 36 R C 2.465 178.775 176.300 0.016 0.000 1.134 36 R CA 1.631 57.744 56.100 0.022 0.000 0.952 36 R CB -0.453 29.855 30.300 0.014 0.000 0.850 36 R HN 0.257 nan 8.270 nan 0.000 0.433 37 L N 0.189 121.422 121.223 0.016 0.000 2.042 37 L HA -0.191 4.149 4.340 0.000 0.000 0.210 37 L C 2.673 179.542 176.870 -0.002 0.000 1.076 37 L CA 1.386 56.227 54.840 0.001 0.000 0.749 37 L CB -0.542 41.514 42.059 -0.006 0.000 0.893 37 L HN 0.260 nan 8.230 nan 0.000 0.432 38 A N -0.510 122.316 122.820 0.009 0.000 1.969 38 A HA -0.145 4.175 4.320 0.000 0.000 0.218 38 A C 2.373 179.958 177.584 0.001 0.000 1.169 38 A CA 1.057 53.094 52.037 -0.000 0.000 0.635 38 A CB -0.323 18.678 19.000 0.003 0.000 0.810 38 A HN 0.238 nan 8.150 nan 0.000 0.445 39 R N -0.469 120.037 120.500 0.010 0.000 2.075 39 R HA -0.099 4.241 4.340 0.000 0.000 0.232 39 R C 2.288 178.588 176.300 0.001 0.000 1.126 39 R CA 1.561 57.666 56.100 0.007 0.000 0.963 39 R CB -0.677 29.630 30.300 0.011 0.000 0.858 39 R HN 0.650 nan 8.270 nan 0.000 0.435 40 R N 0.352 120.851 120.500 -0.001 0.000 2.127 40 R HA -0.088 4.252 4.340 0.000 0.000 0.238 40 R C 1.823 178.117 176.300 -0.009 0.000 1.134 40 R CA 1.611 57.708 56.100 -0.005 0.000 0.975 40 R CB -0.418 29.878 30.300 -0.007 0.000 0.865 40 R HN 0.285 nan 8.270 nan 0.000 0.447 41 G N -1.368 107.425 108.800 -0.012 0.000 3.026 41 G HA2 0.164 4.124 3.960 0.000 0.000 0.208 41 G HA3 0.164 4.124 3.960 0.000 0.000 0.208 41 G C 0.734 175.626 174.900 -0.014 0.000 1.169 41 G CA 0.270 45.360 45.100 -0.017 0.000 0.788 41 G HN 0.537 nan 8.290 nan 0.000 0.533 42 G N -1.159 107.636 108.800 -0.009 0.000 2.136 42 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 42 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 42 G C 0.199 175.095 174.900 -0.007 0.000 0.989 42 G CA 0.104 45.200 45.100 -0.007 0.000 0.682 42 G HN 0.654 nan 8.290 nan 0.000 0.522 43 V N 0.671 120.581 119.914 -0.007 0.000 2.498 43 V HA 0.407 4.527 4.120 0.000 0.000 0.279 43 V C 1.479 177.573 176.094 -0.001 0.000 1.048 43 V CA 0.781 63.077 62.300 -0.008 0.000 0.967 43 V CB 1.647 33.462 31.823 -0.013 0.000 0.988 43 V HN 0.375 nan 8.190 nan 0.000 0.473 44 K N 3.834 124.233 120.400 -0.002 0.000 2.308 44 K HA 0.245 4.565 4.320 0.000 0.000 0.197 44 K C 0.859 177.463 176.600 0.007 0.000 1.049 44 K CA 0.197 56.486 56.287 0.003 0.000 0.991 44 K CB 0.481 32.981 32.500 0.001 0.000 0.836 44 K HN 0.602 nan 8.250 nan 0.000 0.500 45 R N 0.511 121.012 120.500 0.002 0.000 2.651 45 R HA 0.459 4.799 4.340 0.000 0.000 0.278 45 R C -1.638 174.658 176.300 -0.008 0.000 1.010 45 R CA -0.525 55.578 56.100 0.004 0.000 0.896 45 R CB 1.472 31.773 30.300 0.001 0.000 1.211 45 R HN 0.006 nan 8.270 nan 0.000 0.456 46 I N 2.203 122.771 120.570 -0.002 0.000 2.512 46 I HA 0.199 4.369 4.170 0.000 0.000 0.287 46 I C -0.090 175.996 176.117 -0.051 0.000 1.069 46 I CA -0.795 60.477 61.300 -0.046 0.000 1.056 46 I CB 2.118 40.097 38.000 -0.036 0.000 1.229 46 I HN 0.575 nan 8.210 nan 0.000 0.429 47 S N 3.756 119.401 115.700 -0.091 0.000 2.572 47 S HA 0.165 4.635 4.470 0.000 0.000 0.279 47 S C 1.474 176.014 174.600 -0.099 0.000 1.341 47 S CA 0.301 58.460 58.200 -0.069 0.000 1.043 47 S CB 1.342 64.499 63.200 -0.071 0.000 0.887 47 S HN 0.860 nan 8.310 nan 0.000 0.516 48 G N 3.226 112.029 108.800 0.005 0.000 2.479 48 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 48 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 48 G C 1.123 176.041 174.900 0.030 0.000 1.115 48 G CA 0.682 45.838 45.100 0.093 0.000 0.757 48 G HN 0.746 nan 8.290 nan 0.000 0.560 49 L N 0.524 121.719 121.223 -0.047 0.000 2.478 49 L HA 0.120 4.460 4.340 0.000 0.000 0.223 49 L C 2.410 179.200 176.870 -0.133 0.000 1.140 49 L CA -0.252 54.558 54.840 -0.050 0.000 0.842 49 L CB -0.167 41.871 42.059 -0.036 0.000 0.953 49 L HN 0.119 nan 8.230 nan 0.000 0.452 50 I N -0.509 119.877 120.570 -0.306 0.000 2.286 50 I HA -0.284 3.886 4.170 0.000 0.000 0.248 50 I C 2.425 178.313 176.117 -0.382 0.000 1.115 50 I CA 1.795 62.866 61.300 -0.381 0.000 1.392 50 I CB -0.791 36.904 38.000 -0.508 0.000 1.065 50 I HN 0.261 nan 8.210 nan 0.000 0.418 51 Y N 1.101 121.398 120.300 -0.004 0.000 2.128 51 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 51 Y C 2.688 178.586 175.900 -0.002 0.000 1.154 51 Y CA 1.044 59.141 58.100 -0.004 0.000 1.149 51 Y CB -0.475 37.983 38.460 -0.003 0.000 0.976 51 Y HN 0.108 nan 8.280 nan 0.000 0.505 52 E N 0.341 120.606 120.200 0.108 0.000 2.106 52 E HA -0.196 4.154 4.350 0.000 0.000 0.192 52 E C 2.060 178.676 176.600 0.027 0.000 0.984 52 E CA 1.094 57.534 56.400 0.065 0.000 0.806 52 E CB -0.175 29.556 29.700 0.052 0.000 0.750 52 E HN 0.470 nan 8.360 nan 0.000 0.458 53 E N 0.152 120.349 120.200 -0.006 0.000 2.077 53 E HA -0.119 4.231 4.350 0.000 0.000 0.193 53 E C 1.888 178.481 176.600 -0.011 0.000 0.989 53 E CA 1.770 58.160 56.400 -0.017 0.000 0.800 53 E CB -0.150 29.524 29.700 -0.045 0.000 0.746 53 E HN 0.090 nan 8.360 nan 0.000 0.452 54 T N 0.074 114.618 114.554 -0.017 0.000 2.821 54 T HA -0.063 4.287 4.350 0.000 0.000 0.267 54 T C 1.790 176.500 174.700 0.018 0.000 1.046 54 T CA 1.191 63.287 62.100 -0.007 0.000 1.139 54 T CB -0.175 68.689 68.868 -0.007 0.000 0.871 54 T HN 0.156 nan 8.240 nan 0.000 0.454 55 R N 0.520 121.042 120.500 0.037 0.000 2.081 55 R HA -0.039 4.301 4.340 0.000 0.000 0.235 55 R C 2.889 179.211 176.300 0.037 0.000 1.131 55 R CA 1.380 57.504 56.100 0.041 0.000 0.960 55 R CB -0.727 29.602 30.300 0.049 0.000 0.856 55 R HN 0.434 nan 8.270 nan 0.000 0.436 56 G N 0.238 109.056 108.800 0.031 0.000 2.418 56 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 56 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 56 G C 1.440 176.362 174.900 0.038 0.000 1.158 56 G CA 0.716 45.834 45.100 0.030 0.000 0.771 56 G HN 0.144 nan 8.290 nan 0.000 0.545 57 V N 0.609 120.542 119.914 0.032 0.000 2.427 57 V HA -0.092 4.028 4.120 0.000 0.000 0.248 57 V C 2.637 178.776 176.094 0.076 0.000 1.051 57 V CA 1.538 63.864 62.300 0.044 0.000 1.048 57 V CB -0.254 31.579 31.823 0.017 0.000 0.666 57 V HN 0.367 nan 8.190 nan 0.000 0.456 58 L N 0.508 121.766 121.223 0.057 0.000 2.093 58 L HA -0.110 4.230 4.340 0.000 0.000 0.208 58 L C 2.351 179.303 176.870 0.136 0.000 1.085 58 L CA 2.084 56.974 54.840 0.084 0.000 0.755 58 L CB -0.792 41.290 42.059 0.038 0.000 0.904 58 L HN 0.264 nan 8.230 nan 0.000 0.435 59 K N -1.010 119.444 120.400 0.090 0.000 2.057 59 K HA -0.127 4.193 4.320 0.000 0.000 0.207 59 K C 1.857 178.505 176.600 0.080 0.000 1.049 59 K CA 1.747 58.079 56.287 0.076 0.000 0.931 59 K CB -0.088 32.441 32.500 0.049 0.000 0.714 59 K HN 0.291 nan 8.250 nan 0.000 0.440 60 V N 1.110 121.076 119.914 0.085 0.000 2.307 60 V HA -0.222 3.898 4.120 0.000 0.000 0.245 60 V C 2.041 178.185 176.094 0.083 0.000 1.045 60 V CA 1.899 64.240 62.300 0.069 0.000 1.024 60 V CB -0.598 31.265 31.823 0.066 0.000 0.651 60 V HN 0.350 nan 8.190 nan 0.000 0.449 61 F N 0.318 120.268 119.950 -0.000 0.000 2.069 61 F HA -0.215 4.312 4.527 0.000 0.000 0.298 61 F C 2.096 177.895 175.800 -0.001 0.000 1.113 61 F CA 1.844 59.844 58.000 -0.001 0.000 1.214 61 F CB -0.250 38.748 39.000 -0.002 0.000 0.978 61 F HN 0.012 nan 8.300 nan 0.000 0.474 62 L N 0.049 121.368 121.223 0.161 0.000 2.046 62 L HA -0.213 4.127 4.340 0.000 0.000 0.208 62 L C 2.418 179.257 176.870 -0.050 0.000 1.077 62 L CA 1.722 56.590 54.840 0.045 0.000 0.747 62 L CB -0.758 41.370 42.059 0.116 0.000 0.896 62 L HN 0.206 nan 8.230 nan 0.000 0.432 63 E N -0.063 120.123 120.200 -0.024 0.000 2.058 63 E HA -0.224 4.126 4.350 0.000 0.000 0.194 63 E C 1.936 178.490 176.600 -0.075 0.000 0.997 63 E CA 1.351 57.730 56.400 -0.035 0.000 0.801 63 E CB -0.125 29.566 29.700 -0.015 0.000 0.746 63 E HN 0.474 nan 8.360 nan 0.000 0.450 64 N N 0.370 119.000 118.700 -0.117 0.000 2.084 64 N HA -0.125 4.615 4.740 0.000 0.000 0.190 64 N C 1.984 177.387 175.510 -0.179 0.000 1.030 64 N CA 1.002 53.966 53.050 -0.144 0.000 0.849 64 N CB -0.457 37.931 38.487 -0.165 0.000 1.012 64 N HN 0.013 nan 8.380 nan 0.000 0.423 65 V N 1.556 121.295 119.914 -0.291 0.000 2.358 65 V HA -0.120 4.000 4.120 0.000 0.000 0.246 65 V C 2.268 178.297 176.094 -0.109 0.000 1.047 65 V CA 1.084 63.239 62.300 -0.242 0.000 1.035 65 V CB -0.407 31.192 31.823 -0.375 0.000 0.658 65 V HN 0.196 nan 8.190 nan 0.000 0.452 66 I N -0.239 120.275 120.570 -0.092 0.000 2.226 66 I HA -0.241 3.929 4.170 0.000 0.000 0.245 66 I C 2.742 178.843 176.117 -0.027 0.000 1.100 66 I CA 1.611 62.887 61.300 -0.039 0.000 1.374 66 I CB -0.411 37.573 38.000 -0.026 0.000 1.057 66 I HN 0.222 nan 8.210 nan 0.000 0.413 67 R N 1.028 121.502 120.500 -0.043 0.000 2.094 67 R HA -0.236 4.104 4.340 0.000 0.000 0.239 67 R C 1.836 178.109 176.300 -0.045 0.000 1.137 67 R CA 2.377 58.453 56.100 -0.041 0.000 0.943 67 R CB -0.240 30.030 30.300 -0.050 0.000 0.850 67 R HN 0.278 nan 8.270 nan 0.000 0.433 68 D N 0.029 120.400 120.400 -0.048 0.000 2.117 68 D HA -0.090 4.550 4.640 0.000 0.000 0.198 68 D C 1.758 178.080 176.300 0.037 0.000 0.982 68 D CA 1.486 55.450 54.000 -0.061 0.000 0.828 68 D CB -0.320 40.472 40.800 -0.013 0.000 0.967 68 D HN 0.409 nan 8.370 nan 0.000 0.464 69 A N 0.506 123.390 122.820 0.106 0.000 1.883 69 A HA -0.157 4.163 4.320 0.000 0.000 0.217 69 A C 2.467 180.143 177.584 0.154 0.000 1.186 69 A CA 1.367 53.520 52.037 0.193 0.000 0.624 69 A CB -0.823 18.230 19.000 0.089 0.000 0.822 69 A HN 0.157 nan 8.150 nan 0.000 0.444 70 V N -0.173 119.781 119.914 0.066 0.000 2.626 70 V HA -0.198 3.922 4.120 0.000 0.000 0.252 70 V C 2.664 178.782 176.094 0.039 0.000 1.067 70 V CA 2.305 64.635 62.300 0.049 0.000 1.081 70 V CB -1.146 30.689 31.823 0.019 0.000 0.686 70 V HN 0.622 nan 8.190 nan 0.000 0.468 71 T N -0.951 113.594 114.554 -0.016 0.000 2.746 71 T HA -0.189 4.161 4.350 0.000 0.000 0.267 71 T C 1.721 176.395 174.700 -0.044 0.000 1.039 71 T CA 1.711 63.765 62.100 -0.078 0.000 1.142 71 T CB -0.341 68.410 68.868 -0.195 0.000 0.866 71 T HN 0.518 nan 8.240 nan 0.000 0.444 72 Y N 1.533 121.872 120.300 0.065 0.000 2.200 72 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 72 Y C 3.045 179.017 175.900 0.120 0.000 1.137 72 Y CA 1.069 59.229 58.100 0.100 0.000 1.163 72 Y CB -0.741 37.793 38.460 0.123 0.000 0.988 72 Y HN 0.157 nan 8.280 nan 0.000 0.518 73 T N -0.135 114.558 114.554 0.232 0.000 2.684 73 T HA -0.219 4.131 4.350 0.000 0.000 0.267 73 T C 1.569 176.335 174.700 0.110 0.000 1.036 73 T CA 1.843 64.031 62.100 0.147 0.000 1.148 73 T CB -0.309 68.617 68.868 0.096 0.000 0.863 73 T HN 0.423 nan 8.240 nan 0.000 0.436 74 E N -0.133 120.121 120.200 0.089 0.000 2.077 74 E HA -0.172 4.178 4.350 0.000 0.000 0.193 74 E C 2.134 178.767 176.600 0.055 0.000 0.989 74 E CA 1.085 57.518 56.400 0.055 0.000 0.800 74 E CB -0.208 29.515 29.700 0.037 0.000 0.746 74 E HN 0.584 nan 8.360 nan 0.000 0.452 75 H N 0.388 119.476 119.070 0.030 0.000 2.387 75 H HA -0.038 4.518 4.556 0.000 0.000 0.299 75 H C 1.626 176.982 175.328 0.047 0.000 1.099 75 H CA 1.660 57.726 56.048 0.031 0.000 1.315 75 H CB 0.024 29.809 29.762 0.037 0.000 1.380 75 H HN 0.139 nan 8.280 nan 0.000 0.513 76 A N -0.007 122.868 122.820 0.091 0.000 2.238 76 A HA 0.093 4.413 4.320 0.000 0.000 0.208 76 A C 0.789 178.370 177.584 -0.004 0.000 1.177 76 A CA 0.505 52.573 52.037 0.051 0.000 0.804 76 A CB -0.250 18.824 19.000 0.124 0.000 0.823 76 A HN 0.546 nan 8.150 nan 0.000 0.482 77 K N -1.028 119.358 120.400 -0.023 0.000 3.117 77 K HA -0.175 4.145 4.320 0.000 0.000 0.269 77 K C -0.098 176.505 176.600 0.004 0.000 1.098 77 K CA 0.811 57.085 56.287 -0.021 0.000 0.785 77 K CB -1.149 31.326 32.500 -0.042 0.000 1.242 77 K HN 0.646 nan 8.250 nan 0.000 0.491 78 R N -0.045 120.469 120.500 0.024 0.000 2.782 78 R HA 0.347 4.687 4.340 0.000 0.000 0.258 78 R C 0.798 177.114 176.300 0.025 0.000 1.055 78 R CA -0.740 55.376 56.100 0.027 0.000 1.065 78 R CB 0.748 31.073 30.300 0.042 0.000 1.172 78 R HN 0.010 nan 8.270 nan 0.000 0.510 79 K N -0.316 120.097 120.400 0.022 0.000 2.373 79 K HA 0.155 4.475 4.320 0.000 0.000 0.200 79 K C -0.435 176.178 176.600 0.022 0.000 1.054 79 K CA 0.295 56.593 56.287 0.019 0.000 1.065 79 K CB 1.313 33.821 32.500 0.013 0.000 0.886 79 K HN 0.405 nan 8.250 nan 0.000 0.546 80 T N 1.578 116.147 114.554 0.025 0.000 2.758 80 T HA 0.252 4.602 4.350 0.000 0.000 0.285 80 T C -0.237 174.482 174.700 0.032 0.000 0.981 80 T CA -0.542 61.572 62.100 0.025 0.000 0.965 80 T CB 1.965 70.847 68.868 0.022 0.000 0.927 80 T HN -0.245 nan 8.240 nan 0.000 0.448 81 V N 5.257 125.187 119.914 0.028 0.000 2.470 81 V HA 0.270 4.390 4.120 0.000 0.000 0.276 81 V C 1.185 177.290 176.094 0.019 0.000 1.040 81 V CA -0.487 61.832 62.300 0.032 0.000 1.008 81 V CB 0.307 32.144 31.823 0.024 0.000 0.990 81 V HN 1.086 nan 8.190 nan 0.000 0.477 82 T N 2.426 116.991 114.554 0.019 0.000 2.881 82 T HA 0.590 4.940 4.350 0.000 0.000 0.278 82 T C 1.314 175.993 174.700 -0.036 0.000 0.982 82 T CA -0.083 62.016 62.100 -0.002 0.000 0.989 82 T CB 1.759 70.627 68.868 0.001 0.000 1.058 82 T HN 0.654 nan 8.240 nan 0.000 0.529 83 A N 1.080 123.878 122.820 -0.036 0.000 1.933 83 A HA -0.030 4.290 4.320 0.000 0.000 0.218 83 A C 2.322 179.821 177.584 -0.142 0.000 1.175 83 A CA 1.255 53.255 52.037 -0.060 0.000 0.628 83 A CB -0.880 18.144 19.000 0.040 0.000 0.814 83 A HN 0.757 nan 8.150 nan 0.000 0.444 84 M N 0.131 119.617 119.600 -0.190 0.000 2.175 84 M HA -0.107 4.373 4.480 0.000 0.000 0.264 84 M C 1.360 177.351 176.300 -0.516 0.000 1.063 84 M CA 1.234 56.252 55.300 -0.470 0.000 1.119 84 M CB -1.476 30.872 32.600 -0.420 0.000 1.377 84 M HN 0.361 nan 8.290 nan 0.000 0.415 85 D N 0.003 120.300 120.400 -0.171 0.000 2.149 85 D HA -0.109 4.531 4.640 0.000 0.000 0.198 85 D C 2.255 178.541 176.300 -0.024 0.000 0.990 85 D CA 1.081 55.075 54.000 -0.011 0.000 0.839 85 D CB -0.177 40.686 40.800 0.104 0.000 0.948 85 D HN 0.176 nan 8.370 nan 0.000 0.460 86 V N 0.635 120.502 119.914 -0.079 0.000 2.379 86 V HA -0.175 3.945 4.120 0.000 0.000 0.245 86 V C 2.682 178.722 176.094 -0.090 0.000 1.044 86 V CA 0.844 63.103 62.300 -0.067 0.000 1.036 86 V CB -0.337 31.421 31.823 -0.108 0.000 0.664 86 V HN 0.040 nan 8.190 nan 0.000 0.453 87 V N -0.702 119.105 119.914 -0.179 0.000 2.287 87 V HA -0.327 3.793 4.120 0.000 0.000 0.248 87 V C 2.154 178.196 176.094 -0.086 0.000 1.053 87 V CA 2.333 64.540 62.300 -0.155 0.000 1.027 87 V CB -0.814 30.861 31.823 -0.247 0.000 0.646 87 V HN 0.578 nan 8.190 nan 0.000 0.447 88 Y N 0.055 120.272 120.300 -0.139 0.000 2.242 88 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 88 Y C 2.565 178.425 175.900 -0.066 0.000 1.137 88 Y CA 0.724 58.678 58.100 -0.243 0.000 1.181 88 Y CB -0.432 37.589 38.460 -0.731 0.000 0.989 88 Y HN 0.249 nan 8.280 nan 0.000 0.527 89 A N 0.456 123.390 122.820 0.189 0.000 1.902 89 A HA -0.157 4.163 4.320 0.000 0.000 0.217 89 A C 2.172 179.819 177.584 0.104 0.000 1.181 89 A CA 1.375 53.560 52.037 0.246 0.000 0.623 89 A CB -1.034 18.072 19.000 0.176 0.000 0.818 89 A HN 0.459 nan 8.150 nan 0.000 0.443 90 L N -0.623 120.631 121.223 0.052 0.000 2.046 90 L HA -0.211 4.129 4.340 0.000 0.000 0.208 90 L C 2.651 179.559 176.870 0.063 0.000 1.077 90 L CA 1.952 56.813 54.840 0.034 0.000 0.747 90 L CB -0.409 41.672 42.059 0.036 0.000 0.896 90 L HN 0.464 nan 8.230 nan 0.000 0.432 91 K N 0.293 120.747 120.400 0.090 0.000 2.032 91 K HA -0.201 4.119 4.320 0.000 0.000 0.209 91 K C 2.307 178.960 176.600 0.087 0.000 1.048 91 K CA 1.370 57.716 56.287 0.098 0.000 0.927 91 K CB -0.012 32.567 32.500 0.133 0.000 0.712 91 K HN 0.189 nan 8.250 nan 0.000 0.441 92 R N 0.329 120.894 120.500 0.108 0.000 2.105 92 R HA -0.161 4.179 4.340 0.000 0.000 0.239 92 R C 2.057 178.389 176.300 0.054 0.000 1.135 92 R CA 1.698 57.855 56.100 0.094 0.000 0.967 92 R CB -0.150 30.228 30.300 0.131 0.000 0.861 92 R HN 0.387 nan 8.270 nan 0.000 0.442 93 Q N -0.763 119.061 119.800 0.041 0.000 2.415 93 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 93 Q C 0.512 176.531 176.000 0.032 0.000 0.946 93 Q CA 0.390 56.202 55.803 0.016 0.000 0.951 93 Q CB 0.872 29.594 28.738 -0.026 0.000 1.026 93 Q HN 0.547 nan 8.270 nan 0.000 0.510 94 G N 1.534 110.359 108.800 0.042 0.000 2.176 94 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 94 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 94 G C 0.171 175.100 174.900 0.048 0.000 1.024 94 G CA -0.093 45.031 45.100 0.041 0.000 0.755 94 G HN 0.184 nan 8.290 nan 0.000 0.507 95 R N 0.442 120.976 120.500 0.058 0.000 2.776 95 R HA 0.200 4.540 4.340 0.000 0.000 0.391 95 R C 0.513 176.846 176.300 0.055 0.000 1.116 95 R CA -0.059 56.085 56.100 0.073 0.000 1.056 95 R CB -0.312 30.070 30.300 0.137 0.000 1.369 95 R HN 0.296 nan 8.270 nan 0.000 0.590 96 T N 2.106 116.682 114.554 0.038 0.000 2.830 96 T HA -0.071 4.279 4.350 0.000 0.000 0.282 96 T C 0.162 174.872 174.700 0.017 0.000 1.024 96 T CA 0.690 62.818 62.100 0.046 0.000 1.144 96 T CB 0.259 69.151 68.868 0.041 0.000 1.035 96 T HN 0.113 nan 8.240 nan 0.000 0.507 97 L N 5.104 126.385 121.223 0.097 0.000 2.362 97 L HA 0.560 4.900 4.340 0.000 0.000 0.275 97 L C -1.433 175.629 176.870 0.321 0.000 0.998 97 L CA -0.766 54.154 54.840 0.135 0.000 0.820 97 L CB 1.033 43.169 42.059 0.129 0.000 1.270 97 L HN 0.451 nan 8.230 nan 0.000 0.415 98 Y N 3.454 123.823 120.300 0.114 0.000 2.387 98 Y HA 0.673 5.223 4.550 0.000 0.000 0.330 98 Y C 1.221 177.178 175.900 0.096 0.000 1.133 98 Y CA -1.055 57.096 58.100 0.084 0.000 1.152 98 Y CB 1.955 40.440 38.460 0.042 0.000 1.215 98 Y HN 0.746 nan 8.280 nan 0.000 0.466 99 G N 0.869 109.756 108.800 0.144 0.000 2.211 99 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 99 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 99 G C 0.004 174.644 174.900 -0.433 0.000 0.997 99 G CA -0.323 44.692 45.100 -0.143 0.000 0.652 99 G HN 0.457 nan 8.290 nan 0.000 0.500 100 F N 0.922 120.877 119.950 0.008 0.000 2.791 100 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 100 F C 1.658 177.424 175.800 -0.056 0.000 1.134 100 F CA 0.461 58.447 58.000 -0.023 0.000 1.222 100 F CB 1.353 40.339 39.000 -0.023 0.000 1.034 100 F HN 0.756 nan 8.300 nan 0.000 0.516 101 G N -0.105 108.716 108.800 0.036 0.000 2.179 101 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 101 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 101 G C 0.526 175.411 174.900 -0.026 0.000 0.990 101 G CA -0.328 44.765 45.100 -0.012 0.000 0.646 101 G HN 0.749 nan 8.290 nan 0.000 0.517 102 G N 0.000 108.808 108.800 0.014 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.114 45.100 0.023 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925