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_I DATA FIRST_RESID 12 DATA SEQUENCE ELSPQYNWVA cGILEGGLKA AGVLEEGQYN RELAEAIAAK GEGFWTTQFP DATA SEQUENCE QIGDWNEDQA AALADRAQTc GLVKADT 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 0.000 176.617 176.600 0.029 0.000 0.000 12 E CA 0.000 56.411 56.400 0.019 0.000 0.000 12 E CB 0.000 29.711 29.700 0.018 0.000 0.000 13 L N 2.832 124.075 121.223 0.033 0.000 2.455 13 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 13 L C 0.562 177.477 176.870 0.074 0.000 1.174 13 L CA 0.165 55.036 54.840 0.052 0.000 0.869 13 L CB 1.046 43.134 42.059 0.049 0.000 1.130 13 L HN 0.415 nan 8.230 nan 0.000 0.474 14 S N 4.836 120.616 115.700 0.134 0.000 2.513 14 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 14 S C -1.166 173.493 174.600 0.099 0.000 1.254 14 S CA -1.432 56.847 58.200 0.131 0.000 1.053 14 S CB 1.016 64.341 63.200 0.208 0.000 0.958 14 S HN 0.458 nan 8.310 nan 0.000 0.491 15 P HA -0.095 nan 4.420 nan 0.000 0.228 15 P C 0.881 178.112 177.300 -0.114 0.000 1.151 15 P CA 0.575 63.648 63.100 -0.045 0.000 0.770 15 P CB 0.176 31.837 31.700 -0.065 0.000 0.786 16 Q N -0.533 119.161 119.800 -0.177 0.000 2.541 16 Q HA -0.118 4.222 4.340 -0.000 0.000 0.215 16 Q C 0.282 175.947 176.000 -0.559 0.000 0.977 16 Q CA 1.209 56.776 55.803 -0.393 0.000 0.934 16 Q CB -0.757 27.671 28.738 -0.517 0.000 0.988 16 Q HN 0.308 nan 8.270 nan 0.000 0.521 17 Y N -1.047 119.231 120.300 -0.037 0.000 2.738 17 Y HA 0.260 4.810 4.550 -0.000 0.000 0.249 17 Y C -0.156 175.737 175.900 -0.012 0.000 1.157 17 Y CA -0.966 57.123 58.100 -0.019 0.000 1.189 17 Y CB -0.378 38.078 38.460 -0.006 0.000 1.262 17 Y HN 0.157 nan 8.280 nan 0.000 0.554 18 N N -0.282 118.442 118.700 0.040 0.000 2.317 18 N HA -0.083 4.657 4.740 -0.000 0.000 0.245 18 N C 1.245 176.751 175.510 -0.005 0.000 1.294 18 N CA -0.334 52.715 53.050 -0.001 0.000 0.924 18 N CB 0.082 38.487 38.487 -0.137 0.000 1.186 18 N HN 0.343 nan 8.380 nan 0.000 0.495 19 W N -0.800 120.517 121.300 0.029 0.000 2.425 19 W HA -0.059 4.601 4.660 -0.000 0.000 0.277 19 W C 0.580 177.106 176.519 0.012 0.000 1.231 19 W CA 0.339 57.697 57.345 0.022 0.000 1.248 19 W CB -1.201 28.269 29.460 0.016 0.000 1.117 19 W HN 0.197 nan 8.180 nan 0.000 0.568 20 V N 2.705 122.109 119.914 -0.850 0.000 2.244 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.244 20 V C 3.127 179.048 176.094 -0.287 0.000 1.042 20 V CA 2.962 64.797 62.300 -0.774 0.000 1.006 20 V CB -1.663 29.578 31.823 -0.970 0.000 0.641 20 V HN 0.234 nan 8.190 nan 0.000 0.446 21 A N -0.683 121.977 122.820 -0.267 0.000 1.903 21 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 21 A C 2.329 179.864 177.584 -0.082 0.000 1.191 21 A CA 2.684 54.621 52.037 -0.166 0.000 0.638 21 A CB -1.347 17.541 19.000 -0.186 0.000 0.823 21 A HN 0.620 nan 8.150 nan 0.000 0.451 22 c N -1.275 117.313 118.600 -0.021 0.000 2.435 22 c HA 0.094 4.664 4.570 -0.000 0.000 0.279 22 c C 2.964 177.091 174.090 0.061 0.000 1.321 22 c CA 0.333 56.690 56.329 0.047 0.000 1.752 22 c CB -1.634 40.940 42.510 0.108 0.000 1.959 22 c HN 0.737 nan 8.230 nan 0.000 0.500 23 G N 0.590 109.443 108.800 0.088 0.000 2.418 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 23 G C 1.473 176.403 174.900 0.051 0.000 1.158 23 G CA 0.663 45.823 45.100 0.101 0.000 0.771 23 G HN 0.527 nan 8.290 nan 0.000 0.545 24 I N -0.006 120.574 120.570 0.016 0.000 2.252 24 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 24 I C 2.562 178.678 176.117 -0.001 0.000 1.102 24 I CA 0.457 61.755 61.300 -0.002 0.000 1.385 24 I CB -0.197 37.783 38.000 -0.033 0.000 1.064 24 I HN 0.165 nan 8.210 nan 0.000 0.414 25 L N 1.182 122.402 121.223 -0.006 0.000 1.989 25 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 25 L C 2.478 179.357 176.870 0.016 0.000 1.071 25 L CA 2.099 56.939 54.840 0.000 0.000 0.749 25 L CB -0.744 41.315 42.059 -0.001 0.000 0.890 25 L HN 0.288 nan 8.230 nan 0.000 0.431 26 E N -0.993 119.223 120.200 0.027 0.000 2.058 26 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 26 E C 2.111 178.725 176.600 0.025 0.000 0.997 26 E CA 1.288 57.706 56.400 0.029 0.000 0.801 26 E CB -0.608 29.115 29.700 0.038 0.000 0.746 26 E HN 0.606 nan 8.360 nan 0.000 0.450 27 G N 0.120 108.935 108.800 0.026 0.000 2.440 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 27 G C 1.540 176.451 174.900 0.018 0.000 1.154 27 G CA 0.843 45.956 45.100 0.022 0.000 0.767 27 G HN 0.450 nan 8.290 nan 0.000 0.552 28 G N 0.696 109.505 108.800 0.014 0.000 2.402 28 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.216 28 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.216 28 G C 1.807 176.717 174.900 0.016 0.000 1.162 28 G CA 0.673 45.781 45.100 0.013 0.000 0.777 28 G HN 0.421 nan 8.290 nan 0.000 0.539 29 L N -0.166 121.067 121.223 0.017 0.000 2.093 29 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 29 L C 2.939 179.820 176.870 0.019 0.000 1.085 29 L CA 1.015 55.866 54.840 0.018 0.000 0.755 29 L CB -0.254 41.816 42.059 0.018 0.000 0.904 29 L HN 0.173 nan 8.230 nan 0.000 0.435 30 K N 0.145 120.556 120.400 0.018 0.000 2.057 30 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 30 K C 2.265 178.875 176.600 0.017 0.000 1.050 30 K CA 1.215 57.513 56.287 0.017 0.000 0.935 30 K CB -0.200 32.310 32.500 0.016 0.000 0.715 30 K HN 0.242 nan 8.250 nan 0.000 0.439 31 A N 1.502 124.333 122.820 0.018 0.000 1.940 31 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 31 A C 2.247 179.843 177.584 0.020 0.000 1.176 31 A CA 1.903 53.950 52.037 0.018 0.000 0.631 31 A CB -0.522 18.488 19.000 0.017 0.000 0.814 31 A HN 0.339 nan 8.150 nan 0.000 0.446 32 A N -1.728 121.105 122.820 0.021 0.000 2.206 32 A HA 0.395 4.715 4.320 -0.000 0.000 0.211 32 A C 1.815 179.414 177.584 0.025 0.000 1.158 32 A CA 1.209 53.261 52.037 0.025 0.000 0.761 32 A CB -1.005 18.012 19.000 0.027 0.000 0.801 32 A HN 1.928 nan 8.150 nan 0.000 0.473 33 G N -0.992 107.821 108.800 0.022 0.000 2.221 33 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.265 33 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.265 33 G C 0.864 175.778 174.900 0.023 0.000 1.041 33 G CA 1.058 46.171 45.100 0.021 0.000 0.807 33 G HN 1.505 nan 8.290 nan 0.000 0.502 34 V N -3.662 116.266 119.914 0.023 0.000 3.379 34 V HA 0.622 4.742 4.120 -0.000 0.000 0.249 34 V C 1.180 177.287 176.094 0.021 0.000 1.184 34 V CA 0.768 63.082 62.300 0.024 0.000 1.106 34 V CB 0.230 32.068 31.823 0.026 0.000 0.826 34 V HN 0.584 nan 8.190 nan 0.000 0.465 35 L N 2.215 123.450 121.223 0.019 0.000 2.290 35 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 35 L C -0.229 176.648 176.870 0.012 0.000 1.078 35 L CA 0.393 55.241 54.840 0.015 0.000 0.815 35 L CB 0.545 42.612 42.059 0.014 0.000 1.162 35 L HN 0.313 nan 8.230 nan 0.000 0.435 36 E N 3.132 123.337 120.200 0.008 0.000 2.410 36 E HA 0.345 4.695 4.350 -0.000 0.000 0.269 36 E C -0.997 175.599 176.600 -0.007 0.000 0.937 36 E CA -0.927 55.476 56.400 0.004 0.000 0.793 36 E CB 1.185 30.891 29.700 0.010 0.000 1.314 36 E HN 0.449 nan 8.360 nan 0.000 0.447 37 E N 0.077 120.272 120.200 -0.009 0.000 2.376 37 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 37 E C 0.745 177.323 176.600 -0.036 0.000 1.009 37 E CA 0.608 56.995 56.400 -0.021 0.000 0.902 37 E CB 0.704 30.395 29.700 -0.014 0.000 0.972 37 E HN 0.808 nan 8.360 nan 0.000 0.439 38 G N 3.359 112.118 108.800 -0.069 0.000 2.162 38 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 38 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 38 G C 0.427 175.220 174.900 -0.178 0.000 0.976 38 G CA 0.404 45.432 45.100 -0.118 0.000 0.655 38 G HN 0.524 nan 8.290 nan 0.000 0.533 39 Q N -0.543 119.186 119.800 -0.117 0.000 2.364 39 Q HA 0.426 4.766 4.340 -0.000 0.000 0.267 39 Q C 0.036 175.933 176.000 -0.171 0.000 0.999 39 Q CA -0.111 55.648 55.803 -0.073 0.000 0.886 39 Q CB 0.319 29.049 28.738 -0.014 0.000 1.243 39 Q HN 0.468 nan 8.270 nan 0.000 0.415 40 Y N 1.379 121.683 120.300 0.005 0.000 2.326 40 Y HA -0.032 4.518 4.550 -0.000 0.000 0.324 40 Y C 1.444 177.346 175.900 0.004 0.000 1.291 40 Y CA -0.351 57.751 58.100 0.004 0.000 1.348 40 Y CB 0.465 38.926 38.460 0.002 0.000 1.294 40 Y HN 0.727 nan 8.280 nan 0.000 0.525 41 N N 1.296 120.104 118.700 0.179 0.000 2.036 41 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 41 N C 1.660 177.218 175.510 0.081 0.000 1.037 41 N CA 1.854 54.961 53.050 0.095 0.000 0.855 41 N CB -0.054 38.479 38.487 0.076 0.000 1.033 41 N HN 0.691 nan 8.380 nan 0.000 0.423 42 R N 0.444 120.998 120.500 0.090 0.000 2.096 42 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 42 R C 2.209 178.543 176.300 0.056 0.000 1.139 42 R CA 1.793 57.925 56.100 0.054 0.000 0.952 42 R CB -0.231 30.086 30.300 0.028 0.000 0.854 42 R HN 0.511 nan 8.270 nan 0.000 0.436 43 E N 0.330 120.583 120.200 0.088 0.000 2.072 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 43 E C 1.947 178.579 176.600 0.054 0.000 0.985 43 E CA 0.890 57.335 56.400 0.074 0.000 0.801 43 E CB -0.101 29.662 29.700 0.104 0.000 0.750 43 E HN 0.110 nan 8.360 nan 0.000 0.452 44 L N 1.101 122.355 121.223 0.053 0.000 2.027 44 L HA -0.099 4.240 4.340 -0.000 0.000 0.206 44 L C 2.236 179.122 176.870 0.028 0.000 1.074 44 L CA 2.035 56.897 54.840 0.036 0.000 0.745 44 L CB -0.744 41.334 42.059 0.031 0.000 0.898 44 L HN 0.035 nan 8.230 nan 0.000 0.433 45 A N -0.748 122.087 122.820 0.026 0.000 1.908 45 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 45 A C 2.176 179.770 177.584 0.016 0.000 1.181 45 A CA 2.040 54.085 52.037 0.013 0.000 0.627 45 A CB -0.685 18.320 19.000 0.008 0.000 0.818 45 A HN 0.644 nan 8.150 nan 0.000 0.445 46 E N -0.505 119.709 120.200 0.023 0.000 2.106 46 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 46 E C 2.306 178.923 176.600 0.028 0.000 0.984 46 E CA 0.781 57.195 56.400 0.024 0.000 0.806 46 E CB -0.252 29.463 29.700 0.024 0.000 0.750 46 E HN 0.636 nan 8.360 nan 0.000 0.458 47 A N 1.147 123.985 122.820 0.029 0.000 1.898 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 47 A C 2.146 179.749 177.584 0.032 0.000 1.181 47 A CA 0.952 53.008 52.037 0.030 0.000 0.620 47 A CB -0.473 18.545 19.000 0.030 0.000 0.819 47 A HN 0.115 nan 8.150 nan 0.000 0.442 48 I N -0.258 120.329 120.570 0.028 0.000 2.202 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 48 I C 2.981 179.120 176.117 0.038 0.000 1.091 48 I CA 1.008 62.326 61.300 0.029 0.000 1.368 48 I CB -0.334 37.676 38.000 0.016 0.000 1.058 48 I HN 0.344 nan 8.210 nan 0.000 0.410 49 A N 0.796 123.636 122.820 0.032 0.000 1.908 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 49 A C 2.538 180.156 177.584 0.057 0.000 1.181 49 A CA 2.013 54.077 52.037 0.044 0.000 0.627 49 A CB -0.897 18.123 19.000 0.034 0.000 0.818 49 A HN 0.443 nan 8.150 nan 0.000 0.445 50 A N -0.321 122.528 122.820 0.047 0.000 1.902 50 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 50 A C 2.052 179.669 177.584 0.056 0.000 1.181 50 A CA 1.726 53.791 52.037 0.048 0.000 0.623 50 A CB -0.335 18.688 19.000 0.038 0.000 0.818 50 A HN 0.401 nan 8.150 nan 0.000 0.443 51 K N -0.571 119.863 120.400 0.056 0.000 2.288 51 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 51 K C 1.863 178.513 176.600 0.083 0.000 1.048 51 K CA 1.021 57.345 56.287 0.062 0.000 0.956 51 K CB -0.508 32.024 32.500 0.054 0.000 0.746 51 K HN 0.473 nan 8.250 nan 0.000 0.461 52 G N 1.302 110.160 108.800 0.097 0.000 2.650 52 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 52 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 52 G C 0.297 175.290 174.900 0.154 0.000 1.136 52 G CA -0.089 45.095 45.100 0.139 0.000 0.789 52 G HN 0.287 nan 8.290 nan 0.000 0.536 53 E N -0.091 120.181 120.200 0.120 0.000 2.373 53 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 53 E C 0.611 177.282 176.600 0.118 0.000 1.032 53 E CA 0.379 56.849 56.400 0.116 0.000 0.889 53 E CB 1.141 30.889 29.700 0.081 0.000 0.984 53 E HN 0.260 nan 8.360 nan 0.000 0.425 54 G N 1.012 109.888 108.800 0.128 0.000 2.435 54 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.296 54 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.296 54 G C -0.362 174.602 174.900 0.108 0.000 1.240 54 G CA -0.719 44.456 45.100 0.124 0.000 0.872 54 G HN 0.511 nan 8.290 nan 0.000 0.480 55 F N 0.004 119.894 119.950 -0.099 0.000 2.087 55 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 55 F C 2.199 177.871 175.800 -0.215 0.000 1.100 55 F CA 2.619 60.458 58.000 -0.269 0.000 1.226 55 F CB -0.105 38.567 39.000 -0.546 0.000 0.983 55 F HN 0.458 nan 8.300 nan 0.000 0.479 56 W N 0.128 121.611 121.300 0.304 0.000 2.418 56 W HA -0.088 4.572 4.660 -0.000 0.000 0.292 56 W C 2.839 179.472 176.519 0.190 0.000 1.213 56 W CA 1.549 59.056 57.345 0.270 0.000 1.283 56 W CB -1.151 28.432 29.460 0.205 0.000 1.119 56 W HN 0.081 nan 8.180 nan 0.000 0.542 57 T N -2.852 111.893 114.554 0.319 0.000 2.904 57 T HA -0.184 4.165 4.350 -0.000 0.000 0.267 57 T C 1.684 176.456 174.700 0.120 0.000 1.059 57 T CA 1.786 64.023 62.100 0.227 0.000 1.137 57 T CB -0.996 67.990 68.868 0.195 0.000 0.879 57 T HN 0.179 nan 8.240 nan 0.000 0.467 58 T N -0.798 113.771 114.554 0.026 0.000 3.043 58 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 58 T C 1.945 176.549 174.700 -0.161 0.000 1.094 58 T CA 0.239 62.302 62.100 -0.062 0.000 1.127 58 T CB -0.176 68.636 68.868 -0.093 0.000 0.905 58 T HN 0.302 nan 8.240 nan 0.000 0.490 59 Q N -0.139 119.520 119.800 -0.235 0.000 2.402 59 Q HA 0.282 4.622 4.340 -0.000 0.000 0.206 59 Q C -0.639 174.938 176.000 -0.704 0.000 0.919 59 Q CA 0.402 55.894 55.803 -0.518 0.000 0.923 59 Q CB 0.432 28.702 28.738 -0.780 0.000 1.048 59 Q HN 0.612 nan 8.270 nan 0.000 0.515 60 F N 0.264 120.218 119.950 0.008 0.000 2.659 60 F HA 0.302 4.829 4.527 -0.000 0.000 0.342 60 F C -1.815 174.018 175.800 0.056 0.000 1.168 60 F CA -2.215 55.817 58.000 0.053 0.000 1.003 60 F CB 1.827 40.892 39.000 0.109 0.000 1.267 60 F HN -0.183 nan 8.300 nan 0.000 0.463 61 P HA -0.215 nan 4.420 nan 0.000 0.216 61 P C 1.347 178.738 177.300 0.151 0.000 1.150 61 P CA 1.666 64.837 63.100 0.120 0.000 0.843 61 P CB 0.247 31.992 31.700 0.075 0.000 0.787 62 Q N -1.010 118.893 119.800 0.172 0.000 2.135 62 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 62 Q C 2.118 178.230 176.000 0.186 0.000 0.981 62 Q CA 1.182 57.077 55.803 0.153 0.000 0.856 62 Q CB -0.515 28.294 28.738 0.117 0.000 0.902 62 Q HN 0.322 nan 8.270 nan 0.000 0.425 63 I N -0.309 120.382 120.570 0.202 0.000 2.353 63 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 63 I C 2.330 178.612 176.117 0.275 0.000 1.119 63 I CA 0.892 62.318 61.300 0.210 0.000 1.417 63 I CB -0.626 37.484 38.000 0.184 0.000 1.078 63 I HN 0.240 nan 8.210 nan 0.000 0.421 64 G N 0.887 109.821 108.800 0.225 0.000 2.440 64 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 64 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 64 G C 1.269 176.274 174.900 0.175 0.000 1.154 64 G CA 1.043 46.253 45.100 0.183 0.000 0.767 64 G HN 0.275 nan 8.290 nan 0.000 0.552 65 D N -0.392 120.110 120.400 0.170 0.000 2.097 65 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 65 D C 1.880 178.280 176.300 0.168 0.000 0.989 65 D CA 0.708 54.792 54.000 0.139 0.000 0.827 65 D CB -0.429 40.444 40.800 0.123 0.000 0.966 65 D HN 0.534 nan 8.370 nan 0.000 0.456 66 W N 2.007 123.331 121.300 0.040 0.000 2.335 66 W HA -0.265 4.395 4.660 -0.000 0.000 0.311 66 W C 2.182 178.722 176.519 0.035 0.000 1.213 66 W CA 1.949 59.312 57.345 0.031 0.000 1.274 66 W CB -0.401 29.073 29.460 0.024 0.000 1.148 66 W HN -0.061 nan 8.180 nan 0.000 0.498 67 N N 0.472 119.407 118.700 0.392 0.000 2.036 67 N HA -0.265 4.475 4.740 -0.000 0.000 0.195 67 N C 1.626 177.139 175.510 0.004 0.000 1.037 67 N CA 2.586 55.766 53.050 0.216 0.000 0.855 67 N CB -0.605 38.046 38.487 0.273 0.000 1.033 67 N HN 0.375 nan 8.380 nan 0.000 0.423 68 E N -0.626 119.591 120.200 0.028 0.000 2.077 68 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 68 E C 1.191 177.748 176.600 -0.072 0.000 0.989 68 E CA 1.189 57.584 56.400 -0.010 0.000 0.800 68 E CB -0.147 29.564 29.700 0.018 0.000 0.746 68 E HN 0.510 nan 8.360 nan 0.000 0.452 69 D N 0.692 121.024 120.400 -0.113 0.000 2.117 69 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 69 D C 2.060 178.210 176.300 -0.250 0.000 0.982 69 D CA 0.886 54.790 54.000 -0.160 0.000 0.828 69 D CB -0.195 40.503 40.800 -0.170 0.000 0.967 69 D HN 0.084 nan 8.370 nan 0.000 0.464 70 Q N 0.321 119.856 119.800 -0.441 0.000 2.167 70 Q HA -0.000 4.339 4.340 -0.000 0.000 0.202 70 Q C 2.163 178.011 176.000 -0.254 0.000 0.970 70 Q CA 0.958 56.468 55.803 -0.487 0.000 0.855 70 Q CB -0.322 27.867 28.738 -0.914 0.000 0.911 70 Q HN 0.252 nan 8.270 nan 0.000 0.438 71 A N 1.141 123.856 122.820 -0.175 0.000 1.898 71 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 71 A C 2.342 179.889 177.584 -0.062 0.000 1.181 71 A CA 1.782 53.770 52.037 -0.083 0.000 0.620 71 A CB -0.604 18.373 19.000 -0.038 0.000 0.819 71 A HN 0.354 nan 8.150 nan 0.000 0.442 72 A N -0.124 122.656 122.820 -0.068 0.000 1.902 72 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 72 A C 2.499 180.057 177.584 -0.043 0.000 1.181 72 A CA 2.021 54.032 52.037 -0.044 0.000 0.623 72 A CB -0.997 17.979 19.000 -0.040 0.000 0.818 72 A HN 1.041 nan 8.150 nan 0.000 0.443 73 A N -0.614 122.163 122.820 -0.071 0.000 1.902 73 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 73 A C 2.114 179.681 177.584 -0.028 0.000 1.181 73 A CA 1.756 53.760 52.037 -0.054 0.000 0.623 73 A CB -0.547 18.401 19.000 -0.087 0.000 0.818 73 A HN 0.665 nan 8.150 nan 0.000 0.443 74 L N -0.465 120.733 121.223 -0.042 0.000 2.109 74 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 74 L C 2.602 179.477 176.870 0.008 0.000 1.086 74 L CA 1.903 56.733 54.840 -0.016 0.000 0.760 74 L CB -0.774 41.268 42.059 -0.029 0.000 0.910 74 L HN 0.323 nan 8.230 nan 0.000 0.437 75 A N -0.771 122.050 122.820 0.001 0.000 1.933 75 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 75 A C 1.960 179.558 177.584 0.023 0.000 1.175 75 A CA 1.804 53.849 52.037 0.015 0.000 0.628 75 A CB -0.742 18.266 19.000 0.013 0.000 0.814 75 A HN 0.495 nan 8.150 nan 0.000 0.444 76 D N -0.729 119.682 120.400 0.018 0.000 2.117 76 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 76 D C 2.060 178.386 176.300 0.044 0.000 0.987 76 D CA 1.349 55.361 54.000 0.019 0.000 0.829 76 D CB -0.339 40.466 40.800 0.008 0.000 0.961 76 D HN 0.546 nan 8.370 nan 0.000 0.460 77 R N 0.633 121.183 120.500 0.083 0.000 2.081 77 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 77 R C 2.064 178.463 176.300 0.166 0.000 1.131 77 R CA 1.441 57.655 56.100 0.190 0.000 0.960 77 R CB -0.127 30.268 30.300 0.159 0.000 0.856 77 R HN 0.106 nan 8.270 nan 0.000 0.436 78 A N 0.660 123.532 122.820 0.088 0.000 1.902 78 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 78 A C 2.094 179.710 177.584 0.054 0.000 1.181 78 A CA 1.514 53.590 52.037 0.066 0.000 0.623 78 A CB -0.622 18.402 19.000 0.040 0.000 0.818 78 A HN 0.567 nan 8.150 nan 0.000 0.443 79 Q N -0.798 119.024 119.800 0.037 0.000 2.084 79 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 79 Q C 1.986 177.988 176.000 0.003 0.000 0.978 79 Q CA 2.033 57.845 55.803 0.015 0.000 0.844 79 Q CB -0.257 28.486 28.738 0.009 0.000 0.898 79 Q HN 0.616 nan 8.270 nan 0.000 0.426 80 T N -0.316 114.233 114.554 -0.009 0.000 2.788 80 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 80 T C 1.654 176.359 174.700 0.008 0.000 1.044 80 T CA 1.133 63.180 62.100 -0.088 0.000 1.139 80 T CB -0.271 68.402 68.868 -0.324 0.000 0.867 80 T HN 0.360 nan 8.240 nan 0.000 0.454 81 c N 1.303 119.969 118.600 0.111 0.000 2.539 81 c HA 0.409 4.979 4.570 -0.000 0.000 0.271 81 c C 2.091 176.227 174.090 0.077 0.000 1.412 81 c CA -0.128 56.281 56.329 0.134 0.000 1.729 81 c CB -1.756 40.843 42.510 0.148 0.000 1.739 81 c HN 0.848 nan 8.230 nan 0.000 0.570 82 G N 0.690 109.516 108.800 0.043 0.000 2.160 82 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 82 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 82 G C 0.509 175.417 174.900 0.014 0.000 1.008 82 G CA 0.481 45.594 45.100 0.022 0.000 0.724 82 G HN 0.567 nan 8.290 nan 0.000 0.514 83 L N -0.962 120.272 121.223 0.019 0.000 2.513 83 L HA 0.365 4.705 4.340 -0.000 0.000 0.222 83 L C 1.269 178.132 176.870 -0.012 0.000 1.096 83 L CA 0.846 55.692 54.840 0.010 0.000 0.857 83 L CB 0.147 42.220 42.059 0.025 0.000 1.026 83 L HN 0.448 nan 8.230 nan 0.000 0.469 84 V N -3.945 115.958 119.914 -0.017 0.000 3.078 84 V HA 0.465 4.585 4.120 -0.000 0.000 0.311 84 V C -0.679 175.378 176.094 -0.062 0.000 1.138 84 V CA -1.274 60.999 62.300 -0.045 0.000 1.007 84 V CB 1.968 33.783 31.823 -0.013 0.000 1.045 84 V HN -0.016 nan 8.190 nan 0.000 0.432 85 K N 1.804 122.120 120.400 -0.140 0.000 2.185 85 K HA 0.722 5.042 4.320 -0.000 0.000 0.271 85 K C 0.308 176.932 176.600 0.040 0.000 1.013 85 K CA 0.130 56.337 56.287 -0.133 0.000 0.943 85 K CB 1.519 33.765 32.500 -0.422 0.000 0.998 85 K HN 1.120 nan 8.250 nan 0.000 0.468 86 A N 2.749 125.615 122.820 0.077 0.000 2.498 86 A HA 0.009 4.329 4.320 -0.000 0.000 0.239 86 A C -0.275 177.455 177.584 0.243 0.000 1.068 86 A CA -0.278 51.832 52.037 0.120 0.000 0.766 86 A CB 0.065 19.105 19.000 0.068 0.000 1.003 86 A HN 0.662 nan 8.150 nan 0.000 0.497 87 D N 1.017 121.515 120.400 0.164 0.000 2.423 87 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 87 D C 0.526 176.831 176.300 0.008 0.000 1.142 87 D CA 0.781 54.826 54.000 0.075 0.000 0.884 87 D CB 0.879 41.685 40.800 0.010 0.000 1.199 87 D HN 0.505 nan 8.370 nan 0.000 0.438 88 T N 0.000 114.479 114.554 -0.124 0.000 0.000 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 88 T CA 0.000 62.048 62.100 -0.087 0.000 0.000 88 T CB 0.000 68.806 68.868 -0.103 0.000 0.000 88 T HN 0.000 nan 8.240 nan 0.000 0.000