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_A DATA FIRST_RESID 13 DATA SEQUENCE LSPQYNWVAc GILEGGLKAA GVLEEGQYNR ELAEAIAAKG EGFWTTQFPQ DATA SEQUENCE IGDWNEDQAA ALADRAQTcG LVKADT 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 13 L HA 0.000 nan 4.340 nan 0.000 0.000 13 L C 0.000 176.898 176.870 0.047 0.000 0.000 13 L CA 0.000 54.870 54.840 0.049 0.000 0.000 13 L CB 0.000 42.089 42.059 0.050 0.000 0.000 14 S N 1.589 117.330 115.700 0.067 0.000 2.499 14 S HA 0.394 4.864 4.470 0.000 0.000 0.275 14 S C -1.925 172.684 174.600 0.015 0.000 1.257 14 S CA -1.105 57.119 58.200 0.040 0.000 1.050 14 S CB 1.223 64.457 63.200 0.057 0.000 0.937 14 S HN 0.438 nan 8.310 nan 0.000 0.490 15 P HA -0.155 nan 4.420 nan 0.000 0.223 15 P C 1.408 178.637 177.300 -0.119 0.000 1.144 15 P CA 0.940 64.004 63.100 -0.061 0.000 0.783 15 P CB -0.137 31.519 31.700 -0.072 0.000 0.771 16 Q N -1.791 117.899 119.800 -0.183 0.000 2.364 16 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 16 Q C 0.461 176.136 176.000 -0.541 0.000 0.977 16 Q CA 1.352 56.926 55.803 -0.383 0.000 0.885 16 Q CB -0.718 27.720 28.738 -0.500 0.000 0.941 16 Q HN 0.321 nan 8.270 nan 0.000 0.464 17 Y N 1.524 121.815 120.300 -0.015 0.000 2.696 17 Y HA 0.211 4.761 4.550 0.000 0.000 0.260 17 Y C -0.046 175.862 175.900 0.014 0.000 1.165 17 Y CA -1.452 56.648 58.100 0.000 0.000 1.189 17 Y CB -0.053 38.412 38.460 0.009 0.000 1.180 17 Y HN 0.275 nan 8.280 nan 0.000 0.538 18 N N -0.745 117.997 118.700 0.070 0.000 2.347 18 N HA -0.070 4.670 4.740 0.000 0.000 0.253 18 N C 1.182 176.728 175.510 0.061 0.000 1.274 18 N CA -0.525 52.562 53.050 0.061 0.000 0.941 18 N CB 0.085 38.549 38.487 -0.039 0.000 1.200 18 N HN 0.340 nan 8.380 nan 0.000 0.514 19 W N -0.601 120.720 121.300 0.035 0.000 2.465 19 W HA -0.021 4.639 4.660 -0.000 0.000 0.268 19 W C 0.435 176.966 176.519 0.020 0.000 1.242 19 W CA 0.216 57.579 57.345 0.029 0.000 1.248 19 W CB -1.192 28.281 29.460 0.021 0.000 1.118 19 W HN 0.200 nan 8.180 nan 0.000 0.587 20 V N 2.521 121.970 119.914 -0.774 0.000 2.283 20 V HA -0.228 3.892 4.120 0.000 0.000 0.243 20 V C 3.078 178.992 176.094 -0.301 0.000 1.039 20 V CA 2.763 64.604 62.300 -0.765 0.000 1.016 20 V CB -1.487 29.775 31.823 -0.935 0.000 0.650 20 V HN 0.216 nan 8.190 nan 0.000 0.449 21 A N -0.825 121.856 122.820 -0.233 0.000 1.883 21 A HA -0.276 4.044 4.320 0.000 0.000 0.217 21 A C 2.336 179.887 177.584 -0.055 0.000 1.186 21 A CA 2.378 54.332 52.037 -0.138 0.000 0.624 21 A CB -1.207 17.699 19.000 -0.157 0.000 0.822 21 A HN 0.599 nan 8.150 nan 0.000 0.444 22 c N -1.119 117.487 118.600 0.010 0.000 2.440 22 c HA 0.047 4.617 4.570 0.000 0.000 0.278 22 c C 2.942 177.079 174.090 0.078 0.000 1.295 22 c CA 0.509 56.887 56.329 0.081 0.000 1.738 22 c CB -1.576 41.021 42.510 0.144 0.000 1.987 22 c HN 0.718 nan 8.230 nan 0.000 0.492 23 G N 0.331 109.184 108.800 0.088 0.000 2.403 23 G HA2 -0.098 3.862 3.960 0.000 0.000 0.216 23 G HA3 -0.098 3.862 3.960 0.000 0.000 0.216 23 G C 1.474 176.405 174.900 0.051 0.000 1.154 23 G CA 0.498 45.662 45.100 0.108 0.000 0.784 23 G HN 0.525 nan 8.290 nan 0.000 0.538 24 I N 0.090 120.662 120.570 0.004 0.000 2.179 24 I HA -0.121 4.049 4.170 0.000 0.000 0.242 24 I C 2.562 178.683 176.117 0.007 0.000 1.088 24 I CA 0.568 61.864 61.300 -0.007 0.000 1.357 24 I CB -0.198 37.778 38.000 -0.041 0.000 1.051 24 I HN 0.175 nan 8.210 nan 0.000 0.409 25 L N 1.078 122.307 121.223 0.010 0.000 2.012 25 L HA -0.254 4.086 4.340 0.000 0.000 0.210 25 L C 2.447 179.336 176.870 0.032 0.000 1.073 25 L CA 2.039 56.892 54.840 0.021 0.000 0.748 25 L CB -0.681 41.397 42.059 0.032 0.000 0.891 25 L HN 0.275 nan 8.230 nan 0.000 0.431 26 E N -1.018 119.207 120.200 0.042 0.000 2.047 26 E HA -0.158 4.192 4.350 0.000 0.000 0.191 26 E C 2.118 178.740 176.600 0.036 0.000 0.987 26 E CA 1.074 57.500 56.400 0.043 0.000 0.799 26 E CB -0.539 29.193 29.700 0.053 0.000 0.752 26 E HN 0.587 nan 8.360 nan 0.000 0.449 27 G N 0.288 109.111 108.800 0.037 0.000 2.446 27 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 27 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 27 G C 1.558 176.474 174.900 0.026 0.000 1.168 27 G CA 0.830 45.949 45.100 0.032 0.000 0.771 27 G HN 0.444 nan 8.290 nan 0.000 0.551 28 G N 0.685 109.499 108.800 0.023 0.000 2.422 28 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 28 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 28 G C 1.810 176.725 174.900 0.025 0.000 1.146 28 G CA 0.729 45.842 45.100 0.022 0.000 0.769 28 G HN 0.429 nan 8.290 nan 0.000 0.547 29 L N -0.234 121.005 121.223 0.026 0.000 2.109 29 L HA 0.011 4.351 4.340 0.000 0.000 0.207 29 L C 2.925 179.810 176.870 0.025 0.000 1.086 29 L CA 0.997 55.854 54.840 0.027 0.000 0.760 29 L CB -0.269 41.806 42.059 0.028 0.000 0.910 29 L HN 0.169 nan 8.230 nan 0.000 0.437 30 K N 0.377 120.791 120.400 0.024 0.000 2.026 30 K HA -0.116 4.204 4.320 0.000 0.000 0.208 30 K C 2.247 178.860 176.600 0.022 0.000 1.048 30 K CA 1.402 57.702 56.287 0.022 0.000 0.929 30 K CB -0.286 32.227 32.500 0.021 0.000 0.713 30 K HN 0.247 nan 8.250 nan 0.000 0.439 31 A N 1.297 124.131 122.820 0.022 0.000 2.019 31 A HA -0.068 4.252 4.320 0.000 0.000 0.219 31 A C 2.200 179.798 177.584 0.023 0.000 1.164 31 A CA 1.697 53.747 52.037 0.022 0.000 0.644 31 A CB -0.483 18.529 19.000 0.021 0.000 0.805 31 A HN 0.337 nan 8.150 nan 0.000 0.449 32 A N -1.717 121.119 122.820 0.026 0.000 2.208 32 A HA 0.401 4.721 4.320 0.000 0.000 0.209 32 A C 1.792 179.394 177.584 0.029 0.000 1.161 32 A CA 1.181 53.236 52.037 0.029 0.000 0.782 32 A CB -0.911 18.110 19.000 0.034 0.000 0.816 32 A HN 1.861 nan 8.150 nan 0.000 0.477 33 G N -1.238 107.577 108.800 0.025 0.000 2.147 33 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 33 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 33 G C 0.897 175.812 174.900 0.025 0.000 1.005 33 G CA 0.997 46.111 45.100 0.024 0.000 0.713 33 G HN 1.544 nan 8.290 nan 0.000 0.515 34 V N -3.527 116.403 119.914 0.026 0.000 3.379 34 V HA 0.675 4.795 4.120 0.000 0.000 0.249 34 V C 1.034 177.142 176.094 0.023 0.000 1.184 34 V CA 0.819 63.135 62.300 0.027 0.000 1.106 34 V CB 0.367 32.209 31.823 0.031 0.000 0.826 34 V HN 0.670 nan 8.190 nan 0.000 0.465 35 L N 3.227 124.463 121.223 0.021 0.000 2.289 35 L HA 0.669 5.009 4.340 0.000 0.000 0.285 35 L C -0.173 176.704 176.870 0.011 0.000 1.049 35 L CA -0.079 54.770 54.840 0.016 0.000 0.804 35 L CB 0.968 43.037 42.059 0.018 0.000 1.195 35 L HN 0.719 nan 8.230 nan 0.000 0.428 36 E N 2.140 122.342 120.200 0.004 0.000 2.446 36 E HA 0.443 4.793 4.350 0.000 0.000 0.269 36 E C -1.289 175.300 176.600 -0.019 0.000 0.977 36 E CA -0.975 55.423 56.400 -0.003 0.000 0.854 36 E CB 0.887 30.587 29.700 0.000 0.000 1.545 36 E HN 0.392 nan 8.360 nan 0.000 0.448 37 E N -0.497 119.689 120.200 -0.023 0.000 2.313 37 E HA 0.357 4.707 4.350 0.000 0.000 0.276 37 E C 0.535 177.095 176.600 -0.067 0.000 1.031 37 E CA 1.273 57.650 56.400 -0.039 0.000 0.857 37 E CB 0.856 30.539 29.700 -0.028 0.000 1.040 37 E HN 0.821 nan 8.360 nan 0.000 0.408 38 G N 3.427 112.165 108.800 -0.103 0.000 2.179 38 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 38 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 38 G C 0.203 174.942 174.900 -0.268 0.000 1.010 38 G CA 0.674 45.667 45.100 -0.178 0.000 0.736 38 G HN 0.559 nan 8.290 nan 0.000 0.513 39 Q N -0.640 119.049 119.800 -0.185 0.000 2.314 39 Q HA 0.507 4.847 4.340 0.000 0.000 0.258 39 Q C -0.097 175.772 176.000 -0.218 0.000 0.954 39 Q CA -0.642 55.077 55.803 -0.139 0.000 0.890 39 Q CB 0.387 29.099 28.738 -0.043 0.000 1.210 39 Q HN 0.370 nan 8.270 nan 0.000 0.410 40 Y N 2.181 122.484 120.300 0.004 0.000 2.300 40 Y HA -0.035 4.515 4.550 0.000 0.000 0.328 40 Y C 1.461 177.362 175.900 0.001 0.000 1.270 40 Y CA -0.279 57.821 58.100 0.001 0.000 1.352 40 Y CB 0.480 38.940 38.460 0.000 0.000 1.286 40 Y HN 0.763 nan 8.280 nan 0.000 0.536 41 N N 1.654 120.465 118.700 0.184 0.000 2.037 41 N HA -0.279 4.461 4.740 0.000 0.000 0.196 41 N C 1.952 177.512 175.510 0.083 0.000 1.034 41 N CA 2.068 55.176 53.050 0.097 0.000 0.861 41 N CB -0.175 38.356 38.487 0.073 0.000 1.039 41 N HN 0.772 nan 8.380 nan 0.000 0.427 42 R N 0.626 121.179 120.500 0.088 0.000 2.105 42 R HA -0.109 4.231 4.340 0.000 0.000 0.239 42 R C 2.039 178.375 176.300 0.059 0.000 1.135 42 R CA 1.735 57.866 56.100 0.052 0.000 0.967 42 R CB -0.073 30.240 30.300 0.022 0.000 0.861 42 R HN 0.450 nan 8.270 nan 0.000 0.442 43 E N 0.214 120.470 120.200 0.094 0.000 2.072 43 E HA -0.217 4.133 4.350 0.000 0.000 0.191 43 E C 1.975 178.608 176.600 0.056 0.000 0.985 43 E CA 1.163 57.611 56.400 0.079 0.000 0.801 43 E CB -0.162 29.603 29.700 0.108 0.000 0.750 43 E HN 0.202 nan 8.360 nan 0.000 0.452 44 L N 1.212 122.467 121.223 0.054 0.000 2.017 44 L HA -0.137 4.203 4.340 0.000 0.000 0.208 44 L C 2.235 179.124 176.870 0.032 0.000 1.073 44 L CA 2.095 56.957 54.840 0.038 0.000 0.745 44 L CB -0.719 41.359 42.059 0.033 0.000 0.894 44 L HN 0.041 nan 8.230 nan 0.000 0.432 45 A N -0.762 122.076 122.820 0.030 0.000 1.908 45 A HA -0.245 4.076 4.320 0.000 0.000 0.218 45 A C 2.174 179.771 177.584 0.022 0.000 1.181 45 A CA 1.949 53.997 52.037 0.019 0.000 0.627 45 A CB -0.680 18.327 19.000 0.012 0.000 0.818 45 A HN 0.644 nan 8.150 nan 0.000 0.445 46 E N -0.421 119.796 120.200 0.028 0.000 2.106 46 E HA -0.096 4.254 4.350 0.000 0.000 0.192 46 E C 2.326 178.945 176.600 0.032 0.000 0.984 46 E CA 0.875 57.292 56.400 0.029 0.000 0.806 46 E CB -0.270 29.447 29.700 0.029 0.000 0.750 46 E HN 0.632 nan 8.360 nan 0.000 0.458 47 A N 1.234 124.074 122.820 0.033 0.000 1.898 47 A HA -0.151 4.169 4.320 0.000 0.000 0.216 47 A C 2.165 179.771 177.584 0.037 0.000 1.181 47 A CA 0.956 53.013 52.037 0.034 0.000 0.620 47 A CB -0.527 18.493 19.000 0.032 0.000 0.819 47 A HN 0.116 nan 8.150 nan 0.000 0.442 48 I N -0.170 120.422 120.570 0.036 0.000 2.179 48 I HA -0.293 3.877 4.170 0.000 0.000 0.242 48 I C 2.997 179.145 176.117 0.052 0.000 1.088 48 I CA 1.113 62.437 61.300 0.041 0.000 1.357 48 I CB -0.390 37.629 38.000 0.030 0.000 1.051 48 I HN 0.354 nan 8.210 nan 0.000 0.409 49 A N 0.795 123.642 122.820 0.046 0.000 1.908 49 A HA -0.214 4.106 4.320 0.000 0.000 0.218 49 A C 2.549 180.172 177.584 0.065 0.000 1.181 49 A CA 2.027 54.099 52.037 0.058 0.000 0.627 49 A CB -0.913 18.114 19.000 0.045 0.000 0.818 49 A HN 0.452 nan 8.150 nan 0.000 0.445 50 A N -0.459 122.392 122.820 0.052 0.000 1.908 50 A HA -0.157 4.163 4.320 0.000 0.000 0.218 50 A C 2.031 179.649 177.584 0.056 0.000 1.181 50 A CA 1.820 53.887 52.037 0.049 0.000 0.627 50 A CB -0.321 18.702 19.000 0.039 0.000 0.818 50 A HN 0.357 nan 8.150 nan 0.000 0.445 51 K N -0.551 119.884 120.400 0.058 0.000 2.296 51 K HA -0.020 4.300 4.320 0.000 0.000 0.200 51 K C 1.837 178.487 176.600 0.084 0.000 1.048 51 K CA 0.984 57.309 56.287 0.063 0.000 0.966 51 K CB -0.592 31.942 32.500 0.057 0.000 0.754 51 K HN 0.470 nan 8.250 nan 0.000 0.466 52 G N 1.076 109.936 108.800 0.100 0.000 2.712 52 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 52 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 52 G C 0.343 175.330 174.900 0.145 0.000 1.142 52 G CA -0.137 45.046 45.100 0.138 0.000 0.789 52 G HN 0.270 nan 8.290 nan 0.000 0.535 53 E N -0.076 120.192 120.200 0.113 0.000 2.398 53 E HA 0.467 4.817 4.350 0.000 0.000 0.263 53 E C 0.604 177.266 176.600 0.102 0.000 1.046 53 E CA 0.504 56.966 56.400 0.103 0.000 0.908 53 E CB 0.994 30.736 29.700 0.071 0.000 0.963 53 E HN 0.271 nan 8.360 nan 0.000 0.431 54 G N 0.817 109.677 108.800 0.101 0.000 2.348 54 G HA2 -0.022 3.938 3.960 0.000 0.000 0.296 54 G HA3 -0.022 3.938 3.960 0.000 0.000 0.296 54 G C -0.342 174.595 174.900 0.062 0.000 1.258 54 G CA -0.701 44.458 45.100 0.097 0.000 0.868 54 G HN 0.505 nan 8.290 nan 0.000 0.488 55 F N -0.053 119.814 119.950 -0.138 0.000 2.063 55 F HA -0.132 4.395 4.527 0.000 0.000 0.298 55 F C 2.221 177.861 175.800 -0.267 0.000 1.105 55 F CA 2.812 60.619 58.000 -0.322 0.000 1.215 55 F CB -0.128 38.504 39.000 -0.614 0.000 0.972 55 F HN 0.474 nan 8.300 nan 0.000 0.483 56 W N 0.057 121.511 121.300 0.257 0.000 2.436 56 W HA -0.090 4.570 4.660 0.000 0.000 0.284 56 W C 2.791 179.400 176.519 0.150 0.000 1.225 56 W CA 1.497 58.983 57.345 0.235 0.000 1.271 56 W CB -1.180 28.399 29.460 0.198 0.000 1.114 56 W HN 0.080 nan 8.180 nan 0.000 0.559 57 T N -2.773 111.943 114.554 0.271 0.000 2.867 57 T HA -0.204 4.146 4.350 0.000 0.000 0.268 57 T C 1.740 176.489 174.700 0.082 0.000 1.057 57 T CA 1.803 64.016 62.100 0.189 0.000 1.136 57 T CB -1.088 67.876 68.868 0.160 0.000 0.874 57 T HN 0.212 nan 8.240 nan 0.000 0.466 58 T N 0.208 114.746 114.554 -0.028 0.000 2.777 58 T HA -0.097 4.253 4.350 0.000 0.000 0.266 58 T C 2.094 176.677 174.700 -0.194 0.000 1.040 58 T CA 0.779 62.804 62.100 -0.125 0.000 1.141 58 T CB -0.408 68.337 68.868 -0.205 0.000 0.868 58 T HN 0.247 nan 8.240 nan 0.000 0.444 59 Q N 0.218 119.848 119.800 -0.283 0.000 2.269 59 Q HA 0.250 4.590 4.340 0.000 0.000 0.201 59 Q C -0.361 175.295 176.000 -0.573 0.000 0.946 59 Q CA 0.598 56.105 55.803 -0.494 0.000 0.877 59 Q CB 0.100 28.423 28.738 -0.691 0.000 0.963 59 Q HN 0.624 nan 8.270 nan 0.000 0.472 60 F N -0.043 119.918 119.950 0.017 0.000 2.553 60 F HA 0.289 4.816 4.527 0.000 0.000 0.335 60 F C -1.713 174.121 175.800 0.057 0.000 1.148 60 F CA -2.351 55.684 58.000 0.058 0.000 0.963 60 F CB 1.907 40.973 39.000 0.111 0.000 1.217 60 F HN -0.180 nan 8.300 nan 0.000 0.441 61 P HA -0.274 nan 4.420 nan 0.000 0.218 61 P C 1.709 179.104 177.300 0.157 0.000 1.154 61 P CA 1.550 64.726 63.100 0.126 0.000 0.872 61 P CB 0.225 31.977 31.700 0.087 0.000 0.790 62 Q N -0.918 118.992 119.800 0.183 0.000 2.124 62 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 62 Q C 1.823 177.939 176.000 0.193 0.000 0.977 62 Q CA 1.369 57.269 55.803 0.161 0.000 0.850 62 Q CB -0.289 28.523 28.738 0.124 0.000 0.901 62 Q HN 0.116 nan 8.270 nan 0.000 0.429 63 I N 0.008 120.700 120.570 0.203 0.000 2.286 63 I HA -0.089 4.081 4.170 0.000 0.000 0.245 63 I C 2.382 178.656 176.117 0.263 0.000 1.104 63 I CA 1.334 62.755 61.300 0.203 0.000 1.397 63 I CB -1.802 36.313 38.000 0.190 0.000 1.072 63 I HN 0.320 nan 8.210 nan 0.000 0.417 64 G N 1.157 110.087 108.800 0.217 0.000 2.469 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 64 G C 1.313 176.317 174.900 0.173 0.000 1.150 64 G CA 0.961 46.166 45.100 0.175 0.000 0.763 64 G HN 0.301 nan 8.290 nan 0.000 0.561 65 D N -0.548 119.954 120.400 0.171 0.000 2.117 65 D HA -0.090 4.550 4.640 0.000 0.000 0.198 65 D C 1.868 178.268 176.300 0.167 0.000 0.982 65 D CA 0.560 54.644 54.000 0.139 0.000 0.828 65 D CB -0.416 40.455 40.800 0.118 0.000 0.967 65 D HN 0.543 nan 8.370 nan 0.000 0.464 66 W N 1.942 123.266 121.300 0.040 0.000 2.335 66 W HA -0.264 4.396 4.660 0.000 0.000 0.311 66 W C 2.191 178.732 176.519 0.036 0.000 1.213 66 W CA 1.876 59.239 57.345 0.031 0.000 1.274 66 W CB -0.342 29.133 29.460 0.025 0.000 1.148 66 W HN -0.065 nan 8.180 nan 0.000 0.498 67 N N 0.524 119.503 118.700 0.465 0.000 2.036 67 N HA -0.267 4.473 4.740 0.000 0.000 0.195 67 N C 1.564 177.108 175.510 0.057 0.000 1.037 67 N CA 2.601 55.830 53.050 0.299 0.000 0.855 67 N CB -0.581 38.074 38.487 0.281 0.000 1.033 67 N HN 0.376 nan 8.380 nan 0.000 0.423 68 E N -0.744 119.487 120.200 0.050 0.000 2.106 68 E HA -0.131 4.219 4.350 0.000 0.000 0.192 68 E C 1.199 177.763 176.600 -0.061 0.000 0.984 68 E CA 1.087 57.489 56.400 0.004 0.000 0.806 68 E CB -0.070 29.644 29.700 0.024 0.000 0.750 68 E HN 0.477 nan 8.360 nan 0.000 0.458 69 D N 0.555 120.890 120.400 -0.107 0.000 2.117 69 D HA -0.136 4.504 4.640 0.000 0.000 0.198 69 D C 2.031 178.173 176.300 -0.263 0.000 0.982 69 D CA 0.896 54.794 54.000 -0.170 0.000 0.828 69 D CB -0.111 40.577 40.800 -0.187 0.000 0.967 69 D HN 0.085 nan 8.370 nan 0.000 0.464 70 Q N 0.318 119.851 119.800 -0.445 0.000 2.172 70 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 70 Q C 2.170 178.029 176.000 -0.234 0.000 0.964 70 Q CA 0.839 56.351 55.803 -0.485 0.000 0.855 70 Q CB -0.358 27.808 28.738 -0.954 0.000 0.918 70 Q HN 0.237 nan 8.270 nan 0.000 0.444 71 A N 1.276 124.007 122.820 -0.149 0.000 1.902 71 A HA -0.089 4.231 4.320 0.000 0.000 0.217 71 A C 2.350 179.904 177.584 -0.051 0.000 1.181 71 A CA 1.915 53.916 52.037 -0.060 0.000 0.623 71 A CB -0.687 18.302 19.000 -0.018 0.000 0.818 71 A HN 0.353 nan 8.150 nan 0.000 0.443 72 A N -0.105 122.677 122.820 -0.062 0.000 1.877 72 A HA 0.132 4.452 4.320 0.000 0.000 0.216 72 A C 2.525 180.082 177.584 -0.044 0.000 1.186 72 A CA 2.244 54.255 52.037 -0.043 0.000 0.620 72 A CB -1.081 17.892 19.000 -0.046 0.000 0.822 72 A HN 1.094 nan 8.150 nan 0.000 0.443 73 A N -0.819 121.956 122.820 -0.074 0.000 1.933 73 A HA -0.024 4.296 4.320 0.000 0.000 0.218 73 A C 2.115 179.681 177.584 -0.029 0.000 1.175 73 A CA 1.747 53.749 52.037 -0.058 0.000 0.628 73 A CB -0.549 18.393 19.000 -0.096 0.000 0.814 73 A HN 0.607 nan 8.150 nan 0.000 0.444 74 L N -0.433 120.767 121.223 -0.038 0.000 2.093 74 L HA 0.029 4.369 4.340 0.000 0.000 0.208 74 L C 2.643 179.522 176.870 0.014 0.000 1.085 74 L CA 1.943 56.779 54.840 -0.007 0.000 0.755 74 L CB -0.778 41.272 42.059 -0.015 0.000 0.904 74 L HN 0.336 nan 8.230 nan 0.000 0.435 75 A N -1.024 121.799 122.820 0.006 0.000 1.930 75 A HA -0.178 4.142 4.320 0.000 0.000 0.217 75 A C 1.958 179.553 177.584 0.020 0.000 1.175 75 A CA 1.610 53.657 52.037 0.017 0.000 0.627 75 A CB -0.676 18.334 19.000 0.016 0.000 0.815 75 A HN 0.468 nan 8.150 nan 0.000 0.443 76 D N -0.245 120.162 120.400 0.012 0.000 2.104 76 D HA -0.143 4.498 4.640 0.000 0.000 0.194 76 D C 2.167 178.481 176.300 0.023 0.000 0.994 76 D CA 1.205 55.210 54.000 0.009 0.000 0.830 76 D CB -0.328 40.472 40.800 0.001 0.000 0.959 76 D HN 0.427 nan 8.370 nan 0.000 0.452 77 R N 0.453 120.991 120.500 0.064 0.000 2.081 77 R HA -0.049 4.291 4.340 0.000 0.000 0.235 77 R C 2.289 178.668 176.300 0.131 0.000 1.131 77 R CA 1.238 57.431 56.100 0.155 0.000 0.960 77 R CB -0.272 30.134 30.300 0.177 0.000 0.856 77 R HN 0.110 nan 8.270 nan 0.000 0.436 78 A N 0.853 123.719 122.820 0.077 0.000 1.902 78 A HA -0.259 4.061 4.320 0.000 0.000 0.217 78 A C 2.090 179.696 177.584 0.037 0.000 1.181 78 A CA 1.458 53.531 52.037 0.060 0.000 0.623 78 A CB -0.521 18.504 19.000 0.042 0.000 0.818 78 A HN 0.395 nan 8.150 nan 0.000 0.443 79 Q N -0.833 118.978 119.800 0.018 0.000 2.084 79 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 79 Q C 2.008 177.989 176.000 -0.032 0.000 0.978 79 Q CA 2.023 57.825 55.803 -0.002 0.000 0.844 79 Q CB -0.285 28.452 28.738 -0.001 0.000 0.898 79 Q HN 0.608 nan 8.270 nan 0.000 0.426 80 T N -0.159 114.351 114.554 -0.074 0.000 2.759 80 T HA -0.167 4.183 4.350 0.000 0.000 0.269 80 T C 1.704 176.335 174.700 -0.115 0.000 1.042 80 T CA 1.255 63.239 62.100 -0.192 0.000 1.140 80 T CB -0.342 68.240 68.868 -0.477 0.000 0.864 80 T HN 0.380 nan 8.240 nan 0.000 0.455 81 c N 1.153 119.759 118.600 0.010 0.000 2.539 81 c HA 0.401 4.971 4.570 0.000 0.000 0.271 81 c C 2.112 176.234 174.090 0.054 0.000 1.412 81 c CA -0.111 56.270 56.329 0.087 0.000 1.729 81 c CB -1.715 40.881 42.510 0.143 0.000 1.739 81 c HN 0.856 nan 8.230 nan 0.000 0.570 82 G N 0.665 109.476 108.800 0.018 0.000 2.160 82 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 82 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 82 G C 0.511 175.418 174.900 0.012 0.000 1.008 82 G CA 0.447 45.553 45.100 0.011 0.000 0.724 82 G HN 0.560 nan 8.290 nan 0.000 0.514 83 L N -0.967 120.267 121.223 0.017 0.000 2.416 83 L HA 0.350 4.690 4.340 0.000 0.000 0.216 83 L C 1.298 178.165 176.870 -0.006 0.000 1.098 83 L CA 0.961 55.809 54.840 0.013 0.000 0.840 83 L CB 0.003 42.080 42.059 0.029 0.000 0.981 83 L HN 0.469 nan 8.230 nan 0.000 0.462 84 V N -4.097 115.811 119.914 -0.010 0.000 3.159 84 V HA 0.450 4.570 4.120 0.000 0.000 0.308 84 V C -0.713 175.365 176.094 -0.027 0.000 1.190 84 V CA -1.310 60.974 62.300 -0.027 0.000 1.037 84 V CB 1.959 33.782 31.823 0.000 0.000 1.060 84 V HN -0.022 nan 8.190 nan 0.000 0.437 85 K N 1.747 122.109 120.400 -0.064 0.000 2.185 85 K HA 0.722 5.042 4.320 0.000 0.000 0.271 85 K C 0.326 177.005 176.600 0.131 0.000 1.013 85 K CA 0.154 56.432 56.287 -0.015 0.000 0.943 85 K CB 1.557 33.948 32.500 -0.182 0.000 0.998 85 K HN 1.112 nan 8.250 nan 0.000 0.468 86 A N 2.438 125.332 122.820 0.123 0.000 2.425 86 A HA 0.036 4.356 4.320 0.000 0.000 0.242 86 A C -0.350 177.335 177.584 0.169 0.000 1.077 86 A CA -0.296 51.811 52.037 0.116 0.000 0.781 86 A CB 0.148 19.185 19.000 0.061 0.000 1.020 86 A HN 0.647 nan 8.150 nan 0.000 0.494 87 D N 1.070 121.515 120.400 0.076 0.000 2.350 87 D HA 0.400 5.040 4.640 0.000 0.000 0.249 87 D C 0.877 177.157 176.300 -0.033 0.000 1.119 87 D CA 0.633 54.624 54.000 -0.015 0.000 0.886 87 D CB 1.131 41.912 40.800 -0.032 0.000 1.195 87 D HN 0.681 nan 8.370 nan 0.000 0.437 88 T N 0.000 114.494 114.554 -0.099 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 88 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658