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 2vqg_1_D DATA FIRST_RESID 12 DATA SEQUENCE ELSPQYNWVA cGILEGGLKA AGVLEEGQYN RELAEAIAAK GEGFWTTQFP DATA SEQUENCE QIGDWNEDQA AALADRAQTc GLVKAD 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 12 E HA 0.000 nan 4.350 nan 0.000 0.000 12 E C 0.000 176.619 176.600 0.032 0.000 0.000 12 E CA 0.000 56.413 56.400 0.021 0.000 0.000 12 E CB 0.000 29.712 29.700 0.020 0.000 0.000 13 L N 2.821 124.066 121.223 0.036 0.000 2.477 13 L HA 0.203 4.543 4.340 0.000 0.000 0.272 13 L C 0.414 177.329 176.870 0.075 0.000 1.157 13 L CA 0.771 55.645 54.840 0.057 0.000 0.889 13 L CB 0.858 42.949 42.059 0.053 0.000 1.158 13 L HN 0.474 nan 8.230 nan 0.000 0.473 14 S N 5.588 121.364 115.700 0.128 0.000 2.537 14 S HA 0.377 4.847 4.470 0.000 0.000 0.275 14 S C -1.466 173.182 174.600 0.079 0.000 1.272 14 S CA -1.149 57.117 58.200 0.110 0.000 1.050 14 S CB 0.905 64.198 63.200 0.155 0.000 0.961 14 S HN 0.496 nan 8.310 nan 0.000 0.496 15 P HA -0.084 nan 4.420 nan 0.000 0.226 15 P C 0.900 178.127 177.300 -0.122 0.000 1.146 15 P CA 0.915 63.984 63.100 -0.051 0.000 0.773 15 P CB 0.031 31.690 31.700 -0.067 0.000 0.772 16 Q N -2.114 117.573 119.800 -0.189 0.000 2.439 16 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 16 Q C 0.373 176.007 176.000 -0.610 0.000 0.978 16 Q CA 1.086 56.622 55.803 -0.446 0.000 0.897 16 Q CB -0.192 28.165 28.738 -0.636 0.000 0.956 16 Q HN 0.483 nan 8.270 nan 0.000 0.483 17 Y N -0.319 119.960 120.300 -0.035 0.000 2.707 17 Y HA 0.108 4.658 4.550 0.000 0.000 0.249 17 Y C 0.220 176.113 175.900 -0.011 0.000 1.166 17 Y CA -1.240 56.849 58.100 -0.019 0.000 1.184 17 Y CB 0.017 38.474 38.460 -0.005 0.000 1.240 17 Y HN 0.150 nan 8.280 nan 0.000 0.547 18 N N -0.163 118.561 118.700 0.041 0.000 2.317 18 N HA -0.095 4.645 4.740 0.000 0.000 0.245 18 N C 1.261 176.769 175.510 -0.003 0.000 1.294 18 N CA -0.329 52.724 53.050 0.005 0.000 0.924 18 N CB 0.114 38.532 38.487 -0.115 0.000 1.186 18 N HN 0.369 nan 8.380 nan 0.000 0.495 19 W N -0.624 120.694 121.300 0.030 0.000 2.374 19 W HA -0.099 4.561 4.660 0.000 0.000 0.288 19 W C 0.622 177.149 176.519 0.013 0.000 1.218 19 W CA 0.520 57.878 57.345 0.023 0.000 1.245 19 W CB -1.246 28.224 29.460 0.016 0.000 1.126 19 W HN 0.206 nan 8.180 nan 0.000 0.545 20 V N 2.634 122.028 119.914 -0.867 0.000 2.244 20 V HA -0.264 3.856 4.120 0.000 0.000 0.244 20 V C 3.118 179.022 176.094 -0.317 0.000 1.042 20 V CA 2.930 64.727 62.300 -0.839 0.000 1.006 20 V CB -1.670 29.527 31.823 -1.044 0.000 0.641 20 V HN 0.244 nan 8.190 nan 0.000 0.446 21 A N -0.780 121.871 122.820 -0.282 0.000 1.892 21 A HA -0.292 4.028 4.320 0.000 0.000 0.218 21 A C 2.324 179.855 177.584 -0.089 0.000 1.188 21 A CA 2.510 54.442 52.037 -0.175 0.000 0.631 21 A CB -1.224 17.661 19.000 -0.193 0.000 0.822 21 A HN 0.616 nan 8.150 nan 0.000 0.447 22 c N -1.219 117.365 118.600 -0.027 0.000 2.450 22 c HA 0.100 4.671 4.570 0.000 0.000 0.279 22 c C 2.953 177.076 174.090 0.055 0.000 1.335 22 c CA 0.303 56.658 56.329 0.043 0.000 1.749 22 c CB -1.565 41.008 42.510 0.105 0.000 1.963 22 c HN 0.719 nan 8.230 nan 0.000 0.501 23 G N 0.612 109.458 108.800 0.078 0.000 2.408 23 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 23 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 23 G C 1.472 176.401 174.900 0.047 0.000 1.150 23 G CA 0.632 45.789 45.100 0.095 0.000 0.776 23 G HN 0.530 nan 8.290 nan 0.000 0.542 24 I N -0.047 120.529 120.570 0.009 0.000 2.252 24 I HA -0.099 4.072 4.170 0.000 0.000 0.245 24 I C 2.558 178.673 176.117 -0.003 0.000 1.102 24 I CA 0.457 61.752 61.300 -0.007 0.000 1.385 24 I CB -0.204 37.771 38.000 -0.041 0.000 1.064 24 I HN 0.163 nan 8.210 nan 0.000 0.414 25 L N 1.199 122.418 121.223 -0.007 0.000 1.989 25 L HA -0.263 4.077 4.340 0.000 0.000 0.211 25 L C 2.481 179.360 176.870 0.016 0.000 1.071 25 L CA 2.072 56.912 54.840 0.001 0.000 0.749 25 L CB -0.766 41.295 42.059 0.003 0.000 0.890 25 L HN 0.282 nan 8.230 nan 0.000 0.431 26 E N -0.998 119.218 120.200 0.026 0.000 2.058 26 E HA -0.215 4.135 4.350 0.000 0.000 0.194 26 E C 2.088 178.702 176.600 0.024 0.000 0.997 26 E CA 1.339 57.756 56.400 0.029 0.000 0.801 26 E CB -0.583 29.139 29.700 0.038 0.000 0.746 26 E HN 0.616 nan 8.360 nan 0.000 0.450 27 G N 0.109 108.923 108.800 0.025 0.000 2.421 27 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 27 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 27 G C 1.557 176.467 174.900 0.017 0.000 1.171 27 G CA 0.787 45.900 45.100 0.022 0.000 0.775 27 G HN 0.448 nan 8.290 nan 0.000 0.543 28 G N 0.876 109.684 108.800 0.014 0.000 2.446 28 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 28 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 28 G C 1.809 176.718 174.900 0.016 0.000 1.168 28 G CA 0.797 45.905 45.100 0.012 0.000 0.771 28 G HN 0.425 nan 8.290 nan 0.000 0.551 29 L N -0.269 120.964 121.223 0.016 0.000 2.141 29 L HA 0.001 4.341 4.340 0.000 0.000 0.209 29 L C 2.931 179.811 176.870 0.018 0.000 1.094 29 L CA 1.018 55.869 54.840 0.018 0.000 0.763 29 L CB -0.262 41.807 42.059 0.018 0.000 0.908 29 L HN 0.176 nan 8.230 nan 0.000 0.437 30 K N 0.151 120.562 120.400 0.017 0.000 2.057 30 K HA -0.084 4.236 4.320 0.000 0.000 0.206 30 K C 2.274 178.884 176.600 0.017 0.000 1.050 30 K CA 1.211 57.508 56.287 0.016 0.000 0.935 30 K CB -0.186 32.324 32.500 0.016 0.000 0.715 30 K HN 0.247 nan 8.250 nan 0.000 0.439 31 A N 1.379 124.209 122.820 0.017 0.000 1.933 31 A HA -0.110 4.210 4.320 0.000 0.000 0.218 31 A C 2.219 179.814 177.584 0.019 0.000 1.175 31 A CA 1.849 53.896 52.037 0.017 0.000 0.628 31 A CB -0.515 18.494 19.000 0.016 0.000 0.814 31 A HN 0.334 nan 8.150 nan 0.000 0.444 32 A N -1.655 121.178 122.820 0.021 0.000 2.206 32 A HA 0.393 4.713 4.320 0.000 0.000 0.211 32 A C 1.797 179.396 177.584 0.024 0.000 1.158 32 A CA 1.199 53.250 52.037 0.024 0.000 0.761 32 A CB -1.049 17.966 19.000 0.026 0.000 0.801 32 A HN 1.916 nan 8.150 nan 0.000 0.473 33 G N -1.090 107.723 108.800 0.021 0.000 2.198 33 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 33 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 33 G C 0.896 175.809 174.900 0.021 0.000 1.025 33 G CA 1.068 46.180 45.100 0.020 0.000 0.769 33 G HN 1.530 nan 8.290 nan 0.000 0.507 34 V N -3.594 116.333 119.914 0.022 0.000 3.379 34 V HA 0.649 4.769 4.120 0.000 0.000 0.249 34 V C 1.169 177.274 176.094 0.020 0.000 1.184 34 V CA 0.872 63.185 62.300 0.022 0.000 1.106 34 V CB 0.221 32.058 31.823 0.024 0.000 0.826 34 V HN 0.630 nan 8.190 nan 0.000 0.465 35 L N 1.858 123.091 121.223 0.017 0.000 2.312 35 L HA 0.638 4.978 4.340 0.000 0.000 0.281 35 L C -0.192 176.683 176.870 0.009 0.000 1.070 35 L CA 0.288 55.136 54.840 0.013 0.000 0.805 35 L CB 0.955 43.022 42.059 0.013 0.000 1.174 35 L HN 0.425 nan 8.230 nan 0.000 0.434 36 E N 2.343 122.545 120.200 0.004 0.000 2.431 36 E HA 0.373 4.723 4.350 0.000 0.000 0.268 36 E C -1.144 175.448 176.600 -0.013 0.000 0.953 36 E CA -1.065 55.335 56.400 0.000 0.000 0.810 36 E CB 1.089 30.792 29.700 0.006 0.000 1.369 36 E HN 0.444 nan 8.360 nan 0.000 0.440 37 E N 0.303 120.494 120.200 -0.015 0.000 2.344 37 E HA 0.168 4.519 4.350 0.000 0.000 0.270 37 E C 0.558 177.129 176.600 -0.049 0.000 1.021 37 E CA 0.569 56.952 56.400 -0.028 0.000 0.887 37 E CB 0.864 30.552 29.700 -0.019 0.000 0.997 37 E HN 0.814 nan 8.360 nan 0.000 0.429 38 G N 3.375 112.124 108.800 -0.085 0.000 2.203 38 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 38 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 38 G C 0.357 175.125 174.900 -0.219 0.000 1.012 38 G CA 0.516 45.525 45.100 -0.151 0.000 0.749 38 G HN 0.519 nan 8.290 nan 0.000 0.512 39 Q N -0.912 118.797 119.800 -0.151 0.000 2.352 39 Q HA 0.464 4.805 4.340 0.000 0.000 0.260 39 Q C -0.007 175.871 176.000 -0.202 0.000 0.976 39 Q CA -0.311 55.432 55.803 -0.100 0.000 0.881 39 Q CB 0.451 29.173 28.738 -0.026 0.000 1.235 39 Q HN 0.447 nan 8.270 nan 0.000 0.419 40 Y N 1.362 121.665 120.300 0.005 0.000 2.316 40 Y HA -0.026 4.524 4.550 0.000 0.000 0.324 40 Y C 1.438 177.339 175.900 0.002 0.000 1.267 40 Y CA -0.364 57.737 58.100 0.003 0.000 1.311 40 Y CB 0.483 38.944 38.460 0.001 0.000 1.267 40 Y HN 0.724 nan 8.280 nan 0.000 0.516 41 N N 1.478 120.284 118.700 0.177 0.000 2.037 41 N HA -0.268 4.472 4.740 0.000 0.000 0.196 41 N C 1.913 177.470 175.510 0.079 0.000 1.034 41 N CA 1.935 55.041 53.050 0.094 0.000 0.861 41 N CB -0.130 38.403 38.487 0.076 0.000 1.039 41 N HN 0.748 nan 8.380 nan 0.000 0.427 42 R N 0.541 121.093 120.500 0.087 0.000 2.096 42 R HA -0.083 4.257 4.340 0.000 0.000 0.235 42 R C 1.991 178.324 176.300 0.054 0.000 1.127 42 R CA 1.583 57.713 56.100 0.051 0.000 0.968 42 R CB -0.035 30.280 30.300 0.026 0.000 0.861 42 R HN 0.401 nan 8.270 nan 0.000 0.440 43 E N 0.159 120.410 120.200 0.085 0.000 2.106 43 E HA -0.208 4.142 4.350 0.000 0.000 0.192 43 E C 1.870 178.502 176.600 0.052 0.000 0.984 43 E CA 1.107 57.550 56.400 0.073 0.000 0.806 43 E CB -0.082 29.681 29.700 0.105 0.000 0.750 43 E HN 0.177 nan 8.360 nan 0.000 0.458 44 L N 0.842 122.095 121.223 0.051 0.000 2.027 44 L HA -0.079 4.261 4.340 0.000 0.000 0.206 44 L C 2.171 179.057 176.870 0.026 0.000 1.074 44 L CA 1.961 56.821 54.840 0.034 0.000 0.745 44 L CB -0.669 41.408 42.059 0.029 0.000 0.898 44 L HN 0.050 nan 8.230 nan 0.000 0.433 45 A N -0.640 122.195 122.820 0.025 0.000 1.883 45 A HA -0.257 4.063 4.320 0.000 0.000 0.217 45 A C 2.169 179.762 177.584 0.015 0.000 1.186 45 A CA 2.002 54.046 52.037 0.012 0.000 0.624 45 A CB -0.715 18.290 19.000 0.008 0.000 0.822 45 A HN 0.625 nan 8.150 nan 0.000 0.444 46 E N -0.400 119.813 120.200 0.022 0.000 2.110 46 E HA -0.099 4.251 4.350 0.000 0.000 0.193 46 E C 2.305 178.920 176.600 0.026 0.000 0.988 46 E CA 0.930 57.344 56.400 0.023 0.000 0.804 46 E CB -0.282 29.433 29.700 0.024 0.000 0.745 46 E HN 0.635 nan 8.360 nan 0.000 0.458 47 A N 1.070 123.907 122.820 0.028 0.000 1.898 47 A HA -0.150 4.170 4.320 0.000 0.000 0.216 47 A C 2.162 179.763 177.584 0.030 0.000 1.181 47 A CA 0.989 53.043 52.037 0.029 0.000 0.620 47 A CB -0.502 18.515 19.000 0.028 0.000 0.819 47 A HN 0.123 nan 8.150 nan 0.000 0.442 48 I N -0.212 120.373 120.570 0.026 0.000 2.179 48 I HA -0.266 3.904 4.170 0.000 0.000 0.242 48 I C 2.978 179.117 176.117 0.035 0.000 1.088 48 I CA 1.055 62.371 61.300 0.027 0.000 1.357 48 I CB -0.355 37.654 38.000 0.014 0.000 1.051 48 I HN 0.346 nan 8.210 nan 0.000 0.409 49 A N 0.778 123.616 122.820 0.030 0.000 1.908 49 A HA -0.193 4.127 4.320 0.000 0.000 0.218 49 A C 2.537 180.154 177.584 0.055 0.000 1.181 49 A CA 1.952 54.014 52.037 0.042 0.000 0.627 49 A CB -0.850 18.169 19.000 0.032 0.000 0.818 49 A HN 0.445 nan 8.150 nan 0.000 0.445 50 A N -0.382 122.466 122.820 0.046 0.000 1.902 50 A HA -0.139 4.181 4.320 0.000 0.000 0.217 50 A C 2.071 179.688 177.584 0.054 0.000 1.181 50 A CA 1.672 53.736 52.037 0.046 0.000 0.623 50 A CB -0.333 18.689 19.000 0.036 0.000 0.818 50 A HN 0.397 nan 8.150 nan 0.000 0.443 51 K N -0.622 119.810 120.400 0.054 0.000 2.288 51 K HA -0.052 4.268 4.320 0.000 0.000 0.201 51 K C 1.871 178.519 176.600 0.081 0.000 1.048 51 K CA 0.965 57.287 56.287 0.059 0.000 0.956 51 K CB -0.393 32.138 32.500 0.052 0.000 0.746 51 K HN 0.481 nan 8.250 nan 0.000 0.461 52 G N 1.257 110.113 108.800 0.093 0.000 2.650 52 G HA2 -0.117 3.843 3.960 0.000 0.000 0.214 52 G HA3 -0.117 3.843 3.960 0.000 0.000 0.214 52 G C 0.345 175.335 174.900 0.150 0.000 1.136 52 G CA -0.076 45.104 45.100 0.133 0.000 0.789 52 G HN 0.270 nan 8.290 nan 0.000 0.536 53 E N 0.159 120.430 120.200 0.117 0.000 2.360 53 E HA 0.476 4.826 4.350 0.000 0.000 0.269 53 E C 0.548 177.218 176.600 0.116 0.000 1.022 53 E CA 0.316 56.785 56.400 0.115 0.000 0.887 53 E CB 1.166 30.913 29.700 0.080 0.000 0.990 53 E HN 0.259 nan 8.360 nan 0.000 0.426 54 G N 1.226 110.103 108.800 0.129 0.000 2.500 54 G HA2 -0.002 3.958 3.960 0.000 0.000 0.299 54 G HA3 -0.002 3.958 3.960 0.000 0.000 0.299 54 G C -0.263 174.700 174.900 0.105 0.000 1.242 54 G CA -0.718 44.454 45.100 0.120 0.000 0.859 54 G HN 0.519 nan 8.290 nan 0.000 0.481 55 F N -0.050 119.833 119.950 -0.113 0.000 2.087 55 F HA -0.120 4.407 4.527 0.000 0.000 0.299 55 F C 2.189 177.870 175.800 -0.198 0.000 1.100 55 F CA 2.665 60.498 58.000 -0.280 0.000 1.226 55 F CB -0.074 38.581 39.000 -0.576 0.000 0.983 55 F HN 0.460 nan 8.300 nan 0.000 0.479 56 W N -0.030 121.473 121.300 0.338 0.000 2.453 56 W HA -0.078 4.582 4.660 0.000 0.000 0.289 56 W C 2.836 179.487 176.519 0.220 0.000 1.215 56 W CA 1.388 58.916 57.345 0.305 0.000 1.297 56 W CB -1.115 28.465 29.460 0.199 0.000 1.113 56 W HN 0.067 nan 8.180 nan 0.000 0.551 57 T N -2.584 112.178 114.554 0.347 0.000 2.867 57 T HA -0.196 4.155 4.350 0.000 0.000 0.268 57 T C 1.656 176.442 174.700 0.143 0.000 1.057 57 T CA 1.825 64.072 62.100 0.245 0.000 1.136 57 T CB -0.997 67.994 68.868 0.205 0.000 0.874 57 T HN 0.172 nan 8.240 nan 0.000 0.466 58 T N -0.842 113.744 114.554 0.053 0.000 3.067 58 T HA 0.135 4.485 4.350 0.000 0.000 0.261 58 T C 1.831 176.467 174.700 -0.108 0.000 1.110 58 T CA 0.332 62.413 62.100 -0.032 0.000 1.113 58 T CB -0.226 68.596 68.868 -0.077 0.000 0.917 58 T HN 0.519 nan 8.240 nan 0.000 0.499 59 Q N -0.506 119.213 119.800 -0.135 0.000 2.281 59 Q HA 0.342 4.683 4.340 0.000 0.000 0.215 59 Q C -0.896 174.771 176.000 -0.555 0.000 0.867 59 Q CA -0.008 55.574 55.803 -0.369 0.000 0.940 59 Q CB 0.688 29.080 28.738 -0.577 0.000 1.111 59 Q HN 0.526 nan 8.270 nan 0.000 0.513 60 F N 0.076 120.050 119.950 0.040 0.000 2.577 60 F HA 0.314 4.841 4.527 0.000 0.000 0.344 60 F C -1.998 173.843 175.800 0.068 0.000 1.145 60 F CA -2.328 55.716 58.000 0.073 0.000 0.996 60 F CB 1.793 40.872 39.000 0.132 0.000 1.248 60 F HN -0.163 nan 8.300 nan 0.000 0.447 61 P HA -0.216 nan 4.420 nan 0.000 0.216 61 P C 1.333 178.727 177.300 0.156 0.000 1.150 61 P CA 1.633 64.808 63.100 0.125 0.000 0.843 61 P CB 0.234 31.980 31.700 0.078 0.000 0.787 62 Q N -1.088 118.819 119.800 0.177 0.000 2.135 62 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 62 Q C 2.078 178.192 176.000 0.190 0.000 0.981 62 Q CA 1.159 57.056 55.803 0.156 0.000 0.856 62 Q CB -0.456 28.354 28.738 0.121 0.000 0.902 62 Q HN 0.329 nan 8.270 nan 0.000 0.425 63 I N -0.513 120.182 120.570 0.209 0.000 2.480 63 I HA -0.085 4.085 4.170 0.000 0.000 0.251 63 I C 2.310 178.595 176.117 0.280 0.000 1.124 63 I CA 0.751 62.182 61.300 0.219 0.000 1.444 63 I CB -0.588 37.528 38.000 0.193 0.000 1.098 63 I HN 0.238 nan 8.210 nan 0.000 0.428 64 G N 1.039 109.977 108.800 0.230 0.000 2.469 64 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 64 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 64 G C 1.270 176.275 174.900 0.175 0.000 1.150 64 G CA 1.577 46.788 45.100 0.184 0.000 0.763 64 G HN 0.403 nan 8.290 nan 0.000 0.561 65 D N -0.969 119.534 120.400 0.172 0.000 2.117 65 D HA -0.140 4.500 4.640 0.000 0.000 0.198 65 D C 2.021 178.421 176.300 0.166 0.000 0.982 65 D CA 1.059 55.143 54.000 0.140 0.000 0.828 65 D CB -0.375 40.499 40.800 0.123 0.000 0.967 65 D HN 0.437 nan 8.370 nan 0.000 0.464 66 W N 1.098 122.423 121.300 0.042 0.000 2.335 66 W HA -0.236 4.424 4.660 0.000 0.000 0.311 66 W C 2.208 178.748 176.519 0.036 0.000 1.213 66 W CA 2.002 59.367 57.345 0.032 0.000 1.274 66 W CB -0.710 28.765 29.460 0.025 0.000 1.148 66 W HN 0.018 nan 8.180 nan 0.000 0.498 67 N N 0.523 119.446 118.700 0.373 0.000 2.036 67 N HA -0.268 4.472 4.740 0.000 0.000 0.195 67 N C 1.595 177.102 175.510 -0.006 0.000 1.037 67 N CA 2.587 55.755 53.050 0.196 0.000 0.855 67 N CB -0.612 38.026 38.487 0.252 0.000 1.033 67 N HN 0.392 nan 8.380 nan 0.000 0.423 68 E N -0.678 119.536 120.200 0.022 0.000 2.077 68 E HA -0.149 4.201 4.350 0.000 0.000 0.193 68 E C 1.248 177.803 176.600 -0.075 0.000 0.989 68 E CA 1.171 57.563 56.400 -0.013 0.000 0.800 68 E CB -0.113 29.597 29.700 0.017 0.000 0.746 68 E HN 0.483 nan 8.360 nan 0.000 0.452 69 D N 0.595 120.925 120.400 -0.116 0.000 2.097 69 D HA -0.151 4.489 4.640 0.000 0.000 0.195 69 D C 2.067 178.215 176.300 -0.255 0.000 0.989 69 D CA 0.943 54.844 54.000 -0.166 0.000 0.827 69 D CB -0.192 40.502 40.800 -0.177 0.000 0.966 69 D HN 0.088 nan 8.370 nan 0.000 0.456 70 Q N 0.303 119.836 119.800 -0.446 0.000 2.119 70 Q HA -0.013 4.327 4.340 0.000 0.000 0.201 70 Q C 2.215 178.066 176.000 -0.250 0.000 0.972 70 Q CA 1.031 56.547 55.803 -0.479 0.000 0.847 70 Q CB -0.401 27.805 28.738 -0.888 0.000 0.903 70 Q HN 0.250 nan 8.270 nan 0.000 0.433 71 A N 1.301 124.013 122.820 -0.179 0.000 1.908 71 A HA -0.127 4.193 4.320 0.000 0.000 0.218 71 A C 2.359 179.905 177.584 -0.063 0.000 1.181 71 A CA 1.997 53.983 52.037 -0.085 0.000 0.627 71 A CB -0.684 18.291 19.000 -0.043 0.000 0.818 71 A HN 0.370 nan 8.150 nan 0.000 0.445 72 A N -0.169 122.610 122.820 -0.069 0.000 1.877 72 A HA 0.149 4.469 4.320 0.000 0.000 0.216 72 A C 2.535 180.092 177.584 -0.044 0.000 1.186 72 A CA 2.220 54.229 52.037 -0.046 0.000 0.620 72 A CB -1.096 17.877 19.000 -0.046 0.000 0.822 72 A HN 1.098 nan 8.150 nan 0.000 0.443 73 A N -0.704 122.074 122.820 -0.070 0.000 1.902 73 A HA -0.029 4.291 4.320 0.000 0.000 0.217 73 A C 2.129 179.696 177.584 -0.027 0.000 1.181 73 A CA 1.764 53.769 52.037 -0.052 0.000 0.623 73 A CB -0.589 18.363 19.000 -0.080 0.000 0.818 73 A HN 0.664 nan 8.150 nan 0.000 0.443 74 L N -0.264 120.934 121.223 -0.042 0.000 2.056 74 L HA -0.004 4.336 4.340 0.000 0.000 0.207 74 L C 2.644 179.518 176.870 0.007 0.000 1.078 74 L CA 2.063 56.894 54.840 -0.016 0.000 0.749 74 L CB -0.884 41.158 42.059 -0.029 0.000 0.901 74 L HN 0.337 nan 8.230 nan 0.000 0.433 75 A N -0.813 122.007 122.820 0.001 0.000 1.933 75 A HA -0.221 4.099 4.320 0.000 0.000 0.218 75 A C 1.977 179.573 177.584 0.021 0.000 1.175 75 A CA 1.861 53.906 52.037 0.014 0.000 0.628 75 A CB -0.799 18.209 19.000 0.012 0.000 0.814 75 A HN 0.515 nan 8.150 nan 0.000 0.444 76 D N -0.500 119.909 120.400 0.015 0.000 2.144 76 D HA -0.119 4.521 4.640 0.000 0.000 0.199 76 D C 2.190 178.511 176.300 0.036 0.000 0.984 76 D CA 1.023 55.032 54.000 0.015 0.000 0.834 76 D CB -0.324 40.479 40.800 0.005 0.000 0.955 76 D HN 0.441 nan 8.370 nan 0.000 0.465 77 R N 0.513 121.060 120.500 0.078 0.000 2.075 77 R HA -0.010 4.330 4.340 0.000 0.000 0.232 77 R C 2.270 178.665 176.300 0.158 0.000 1.126 77 R CA 1.113 57.324 56.100 0.185 0.000 0.963 77 R CB -0.264 30.143 30.300 0.178 0.000 0.858 77 R HN 0.100 nan 8.270 nan 0.000 0.435 78 A N 1.097 123.968 122.820 0.085 0.000 1.908 78 A HA -0.263 4.057 4.320 0.000 0.000 0.218 78 A C 2.114 179.727 177.584 0.048 0.000 1.181 78 A CA 1.472 53.547 52.037 0.063 0.000 0.627 78 A CB -0.570 18.453 19.000 0.038 0.000 0.818 78 A HN 0.375 nan 8.150 nan 0.000 0.445 79 Q N -0.866 118.953 119.800 0.030 0.000 2.096 79 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 79 Q C 2.017 178.011 176.000 -0.009 0.000 0.982 79 Q CA 2.159 57.967 55.803 0.009 0.000 0.850 79 Q CB -0.298 28.443 28.738 0.005 0.000 0.901 79 Q HN 0.629 nan 8.270 nan 0.000 0.422 80 T N -0.381 114.155 114.554 -0.031 0.000 2.788 80 T HA -0.144 4.206 4.350 0.000 0.000 0.268 80 T C 1.610 176.296 174.700 -0.024 0.000 1.044 80 T CA 1.136 63.161 62.100 -0.124 0.000 1.139 80 T CB -0.264 68.367 68.868 -0.394 0.000 0.867 80 T HN 0.361 nan 8.240 nan 0.000 0.454 81 c N 1.464 120.120 118.600 0.094 0.000 2.546 81 c HA 0.423 4.994 4.570 0.000 0.000 0.275 81 c C 2.061 176.194 174.090 0.072 0.000 1.393 81 c CA -0.284 56.122 56.329 0.128 0.000 1.703 81 c CB -1.809 40.791 42.510 0.150 0.000 1.710 81 c HN 0.833 nan 8.230 nan 0.000 0.581 82 G N 0.929 109.750 108.800 0.036 0.000 2.225 82 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 82 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 82 G C 0.519 175.426 174.900 0.012 0.000 1.024 82 G CA 0.533 45.644 45.100 0.018 0.000 0.784 82 G HN 0.589 nan 8.290 nan 0.000 0.507 83 L N -1.169 120.064 121.223 0.016 0.000 2.416 83 L HA 0.337 4.678 4.340 0.000 0.000 0.216 83 L C 1.278 178.139 176.870 -0.015 0.000 1.098 83 L CA 0.869 55.714 54.840 0.008 0.000 0.840 83 L CB 0.105 42.177 42.059 0.023 0.000 0.981 83 L HN 0.438 nan 8.230 nan 0.000 0.462 84 V N -3.882 116.020 119.914 -0.020 0.000 3.007 84 V HA 0.451 4.572 4.120 0.000 0.000 0.311 84 V C -0.611 175.446 176.094 -0.061 0.000 1.120 84 V CA -1.293 60.978 62.300 -0.048 0.000 0.980 84 V CB 1.879 33.693 31.823 -0.015 0.000 1.033 84 V HN -0.002 nan 8.190 nan 0.000 0.429 85 K N 2.073 122.387 120.400 -0.142 0.000 2.237 85 K HA 0.672 4.992 4.320 0.000 0.000 0.270 85 K C 0.408 177.050 176.600 0.069 0.000 1.015 85 K CA 0.209 56.425 56.287 -0.118 0.000 0.949 85 K CB 1.370 33.629 32.500 -0.401 0.000 0.976 85 K HN 1.115 nan 8.250 nan 0.000 0.472 86 A N 2.986 125.866 122.820 0.100 0.000 2.483 86 A HA 0.003 4.323 4.320 0.000 0.000 0.238 86 A C -0.028 177.689 177.584 0.222 0.000 1.070 86 A CA -0.236 51.875 52.037 0.123 0.000 0.770 86 A CB 0.102 19.144 19.000 0.070 0.000 1.008 86 A HN 0.682 nan 8.150 nan 0.000 0.497 87 D N 0.000 120.480 120.400 0.134 0.000 6.856 87 D HA 0.000 4.640 4.640 0.000 0.000 0.175 87 D CA 0.000 54.031 54.000 0.051 0.000 0.868 87 D CB 0.000 40.806 40.800 0.009 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683