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 3afa_1_G DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYSERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDEELN KLLGRVTIAQ GGVLPNIQAV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.606 176.600 0.010 0.000 0.988 15 K CA 0.000 56.292 56.287 0.008 0.000 0.838 15 K CB 0.000 32.504 32.500 0.006 0.000 1.064 16 T N -0.697 113.864 114.554 0.012 0.000 2.855 16 T HA 0.187 4.537 4.350 0.000 0.000 0.314 16 T C 1.106 175.820 174.700 0.022 0.000 1.077 16 T CA -0.374 61.735 62.100 0.015 0.000 1.095 16 T CB 1.372 70.249 68.868 0.016 0.000 0.987 16 T HN 0.248 nan 8.240 nan 0.000 0.546 17 R N 0.596 121.113 120.500 0.028 0.000 2.120 17 R HA -0.071 4.269 4.340 0.000 0.000 0.234 17 R C 2.889 179.216 176.300 0.044 0.000 1.123 17 R CA 1.414 57.537 56.100 0.038 0.000 0.975 17 R CB -0.480 29.851 30.300 0.050 0.000 0.866 17 R HN 0.713 nan 8.270 nan 0.000 0.446 18 S N 0.415 116.143 115.700 0.046 0.000 2.356 18 S HA -0.154 4.316 4.470 0.000 0.000 0.223 18 S C 2.066 176.692 174.600 0.042 0.000 1.032 18 S CA 1.741 59.974 58.200 0.054 0.000 1.005 18 S CB -0.189 63.046 63.200 0.058 0.000 0.867 18 S HN 0.500 nan 8.310 nan 0.000 0.449 19 S N 1.863 117.582 115.700 0.033 0.000 2.382 19 S HA -0.090 4.380 4.470 0.000 0.000 0.228 19 S C 1.810 176.423 174.600 0.022 0.000 1.027 19 S CA 0.898 59.113 58.200 0.025 0.000 0.991 19 S CB -0.387 62.825 63.200 0.020 0.000 0.823 19 S HN 0.372 nan 8.310 nan 0.000 0.469 20 R N 1.246 121.759 120.500 0.023 0.000 2.075 20 R HA 0.104 4.444 4.340 0.000 0.000 0.232 20 R C 2.412 178.724 176.300 0.019 0.000 1.126 20 R CA 1.187 57.298 56.100 0.020 0.000 0.963 20 R CB -0.564 29.749 30.300 0.022 0.000 0.858 20 R HN 0.557 nan 8.270 nan 0.000 0.435 21 A N -0.379 122.456 122.820 0.025 0.000 2.167 21 A HA 0.148 4.468 4.320 0.000 0.000 0.214 21 A C 1.183 178.775 177.584 0.013 0.000 1.151 21 A CA 0.827 52.876 52.037 0.020 0.000 0.735 21 A CB -0.139 18.879 19.000 0.031 0.000 0.802 21 A HN 0.503 nan 8.150 nan 0.000 0.467 22 G N -0.946 107.866 108.800 0.019 0.000 2.225 22 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 22 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 22 G C -0.163 174.753 174.900 0.026 0.000 1.060 22 G CA 0.550 45.660 45.100 0.017 0.000 0.833 22 G HN 0.508 nan 8.290 nan 0.000 0.498 23 L N -1.381 119.869 121.223 0.045 0.000 2.323 23 L HA 0.538 4.878 4.340 0.000 0.000 0.265 23 L C 1.166 178.098 176.870 0.103 0.000 1.012 23 L CA -1.324 53.560 54.840 0.073 0.000 0.820 23 L CB 1.518 43.629 42.059 0.086 0.000 1.334 23 L HN -0.052 nan 8.230 nan 0.000 0.427 24 Q N 0.412 120.305 119.800 0.156 0.000 2.204 24 Q HA 0.187 4.527 4.340 0.000 0.000 0.198 24 Q C 0.034 176.148 176.000 0.190 0.000 0.946 24 Q CA 0.697 56.596 55.803 0.160 0.000 0.859 24 Q CB 0.171 29.020 28.738 0.185 0.000 0.946 24 Q HN 0.345 nan 8.270 nan 0.000 0.474 25 F N 3.257 123.217 119.950 0.017 0.000 2.506 25 F HA 0.081 4.608 4.527 -0.000 0.000 0.351 25 F C -1.575 174.239 175.800 0.024 0.000 1.136 25 F CA -2.132 55.880 58.000 0.020 0.000 1.298 25 F CB 0.145 39.159 39.000 0.023 0.000 1.145 25 F HN -0.057 nan 8.300 nan 0.000 0.593 26 P HA 0.049 nan 4.420 nan 0.000 0.271 26 P C 0.585 177.941 177.300 0.095 0.000 1.380 26 P CA 0.200 63.328 63.100 0.046 0.000 0.992 26 P CB 0.755 32.443 31.700 -0.019 0.000 1.230 27 V N 4.310 124.286 119.914 0.102 0.000 2.343 27 V HA -0.179 3.941 4.120 0.000 0.000 0.247 27 V C 2.774 178.942 176.094 0.124 0.000 1.051 27 V CA 2.705 65.074 62.300 0.115 0.000 1.036 27 V CB -1.484 30.401 31.823 0.103 0.000 0.654 27 V HN 0.564 nan 8.190 nan 0.000 0.451 28 G N -0.332 108.522 108.800 0.090 0.000 2.442 28 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 28 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 28 G C 1.730 176.686 174.900 0.093 0.000 1.141 28 G CA 1.008 46.154 45.100 0.077 0.000 0.763 28 G HN 0.475 nan 8.290 nan 0.000 0.554 29 R N -0.169 120.377 120.500 0.076 0.000 2.093 29 R HA 0.056 4.396 4.340 0.000 0.000 0.224 29 R C 2.491 178.852 176.300 0.101 0.000 1.101 29 R CA 1.018 57.160 56.100 0.071 0.000 0.979 29 R CB -0.312 30.011 30.300 0.038 0.000 0.877 29 R HN 0.206 nan 8.270 nan 0.000 0.441 30 V N 0.997 120.979 119.914 0.112 0.000 2.490 30 V HA -0.239 3.881 4.120 0.000 0.000 0.250 30 V C 2.382 178.546 176.094 0.117 0.000 1.061 30 V CA 1.912 64.276 62.300 0.108 0.000 1.064 30 V CB -0.759 31.129 31.823 0.108 0.000 0.670 30 V HN 0.481 nan 8.190 nan 0.000 0.461 31 H N 0.509 119.612 119.070 0.055 0.000 2.333 31 H HA -0.077 4.479 4.556 -0.000 0.000 0.302 31 H C 2.521 177.884 175.328 0.057 0.000 1.075 31 H CA 1.846 57.926 56.048 0.052 0.000 1.348 31 H CB -0.053 29.735 29.762 0.044 0.000 1.393 31 H HN 0.210 nan 8.280 nan 0.000 0.509 32 R N 0.790 121.439 120.500 0.247 0.000 2.096 32 R HA -0.092 4.248 4.340 0.000 0.000 0.235 32 R C 2.518 178.905 176.300 0.146 0.000 1.127 32 R CA 1.002 57.200 56.100 0.163 0.000 0.968 32 R CB -0.379 29.975 30.300 0.090 0.000 0.861 32 R HN 0.346 nan 8.270 nan 0.000 0.440 33 L N 0.461 121.766 121.223 0.137 0.000 2.109 33 L HA -0.145 4.195 4.340 0.000 0.000 0.207 33 L C 2.533 179.528 176.870 0.208 0.000 1.086 33 L CA 0.841 55.767 54.840 0.143 0.000 0.760 33 L CB -0.333 41.799 42.059 0.122 0.000 0.910 33 L HN 0.198 nan 8.230 nan 0.000 0.437 34 L N -0.613 120.710 121.223 0.168 0.000 2.056 34 L HA -0.179 4.161 4.340 0.000 0.000 0.207 34 L C 2.907 179.932 176.870 0.260 0.000 1.078 34 L CA 1.245 56.206 54.840 0.201 0.000 0.749 34 L CB -0.409 41.645 42.059 -0.009 0.000 0.901 34 L HN 0.217 nan 8.230 nan 0.000 0.433 35 R N 0.292 120.902 120.500 0.183 0.000 2.066 35 R HA -0.139 4.201 4.340 0.000 0.000 0.232 35 R C 1.980 178.339 176.300 0.099 0.000 1.131 35 R CA 1.166 57.357 56.100 0.152 0.000 0.955 35 R CB -0.281 30.124 30.300 0.176 0.000 0.851 35 R HN 0.304 nan 8.270 nan 0.000 0.432 36 K N 0.174 120.629 120.400 0.092 0.000 2.525 36 K HA 0.021 4.341 4.320 0.000 0.000 0.192 36 K C 1.500 178.090 176.600 -0.018 0.000 1.029 36 K CA 0.558 56.867 56.287 0.037 0.000 1.029 36 K CB 0.374 32.899 32.500 0.043 0.000 0.814 36 K HN 0.259 nan 8.250 nan 0.000 0.503 37 G N 0.817 109.600 108.800 -0.029 0.000 3.042 37 G HA2 -0.072 3.889 3.960 0.000 0.000 0.212 37 G HA3 -0.072 3.889 3.960 0.000 0.000 0.212 37 G C -0.323 174.120 174.900 -0.761 0.000 1.166 37 G CA -0.431 44.474 45.100 -0.325 0.000 0.767 37 G HN 0.347 nan 8.290 nan 0.000 0.546 38 N N -1.154 117.315 118.700 -0.386 0.000 2.696 38 N HA -0.217 4.523 4.740 0.000 0.000 0.256 38 N C 0.038 175.304 175.510 -0.407 0.000 1.031 38 N CA 0.403 53.269 53.050 -0.308 0.000 0.730 38 N CB -0.915 37.427 38.487 -0.241 0.000 0.894 38 N HN 0.469 nan 8.380 nan 0.000 0.544 39 Y N -1.030 119.270 120.300 -0.000 0.000 2.559 39 Y HA 0.246 4.797 4.550 0.000 0.000 0.279 39 Y C 1.354 177.249 175.900 -0.009 0.000 1.117 39 Y CA 0.745 58.841 58.100 -0.006 0.000 1.263 39 Y CB 0.520 38.973 38.460 -0.012 0.000 1.230 39 Y HN 0.306 nan 8.280 nan 0.000 0.528 40 S N -1.574 114.205 115.700 0.131 0.000 2.615 40 S HA 0.207 4.677 4.470 0.000 0.000 0.269 40 S C 0.396 175.025 174.600 0.048 0.000 1.161 40 S CA -0.771 57.472 58.200 0.072 0.000 0.817 40 S CB 2.101 65.340 63.200 0.064 0.000 1.131 40 S HN 0.206 nan 8.310 nan 0.000 0.467 41 E N 0.388 120.607 120.200 0.033 0.000 2.106 41 E HA -0.017 4.333 4.350 0.000 0.000 0.192 41 E C 0.189 176.811 176.600 0.037 0.000 0.984 41 E CA 0.764 57.180 56.400 0.028 0.000 0.806 41 E CB 0.196 29.908 29.700 0.020 0.000 0.750 41 E HN 0.535 nan 8.360 nan 0.000 0.458 42 R N -0.731 119.791 120.500 0.037 0.000 2.854 42 R HA 0.542 4.883 4.340 0.000 0.000 0.271 42 R C -1.436 174.886 176.300 0.037 0.000 0.994 42 R CA -0.832 55.294 56.100 0.044 0.000 0.945 42 R CB 2.701 33.022 30.300 0.035 0.000 1.194 42 R HN -0.145 nan 8.270 nan 0.000 0.476 43 V N 1.164 121.105 119.914 0.045 0.000 2.525 43 V HA 0.433 4.553 4.120 0.000 0.000 0.299 43 V C 0.379 176.470 176.094 -0.005 0.000 1.034 43 V CA -0.963 61.326 62.300 -0.017 0.000 0.863 43 V CB 1.798 33.557 31.823 -0.107 0.000 0.999 43 V HN 0.961 nan 8.190 nan 0.000 0.423 44 G N 2.681 111.464 108.800 -0.027 0.000 2.614 44 G HA2 0.391 4.351 3.960 0.000 0.000 0.239 44 G HA3 0.391 4.351 3.960 0.000 0.000 0.239 44 G C 1.065 175.979 174.900 0.023 0.000 1.240 44 G CA 0.277 45.380 45.100 0.006 0.000 0.842 44 G HN 1.097 nan 8.290 nan 0.000 0.584 45 A N 0.834 123.701 122.820 0.079 0.000 2.014 45 A HA 0.141 4.461 4.320 0.000 0.000 0.218 45 A C 2.470 180.107 177.584 0.089 0.000 1.163 45 A CA 1.981 54.092 52.037 0.125 0.000 0.652 45 A CB -0.441 18.621 19.000 0.103 0.000 0.808 45 A HN 0.966 nan 8.150 nan 0.000 0.449 46 G N -0.817 108.017 108.800 0.058 0.000 2.494 46 G HA2 0.179 4.139 3.960 0.000 0.000 0.216 46 G HA3 0.179 4.139 3.960 0.000 0.000 0.216 46 G C 1.651 176.594 174.900 0.073 0.000 1.140 46 G CA 1.041 46.184 45.100 0.072 0.000 0.801 46 G HN 0.669 nan 8.290 nan 0.000 0.536 47 A N 2.167 124.990 122.820 0.004 0.000 1.884 47 A HA -0.073 4.247 4.320 0.000 0.000 0.219 47 A C 0.998 178.577 177.584 -0.010 0.000 1.197 47 A CA 2.189 54.203 52.037 -0.038 0.000 0.637 47 A CB -1.295 17.636 19.000 -0.115 0.000 0.827 47 A HN 0.412 nan 8.150 nan 0.000 0.450 48 P HA -0.075 nan 4.420 nan 0.000 0.218 48 P C 1.587 178.935 177.300 0.079 0.000 1.149 48 P CA 1.483 64.586 63.100 0.005 0.000 0.817 48 P CB -0.221 31.492 31.700 0.022 0.000 0.785 49 V N -0.769 119.201 119.914 0.094 0.000 2.270 49 V HA -0.244 3.876 4.120 0.000 0.000 0.245 49 V C 2.632 178.784 176.094 0.097 0.000 1.043 49 V CA 1.689 64.043 62.300 0.091 0.000 1.014 49 V CB -1.598 30.272 31.823 0.078 0.000 0.645 49 V HN -0.053 nan 8.190 nan 0.000 0.447 50 Y N 0.435 120.729 120.300 -0.009 0.000 2.070 50 Y HA -0.267 4.284 4.550 0.000 0.000 0.280 50 Y C 2.328 178.212 175.900 -0.026 0.000 1.148 50 Y CA 1.983 60.070 58.100 -0.022 0.000 1.125 50 Y CB -0.502 37.940 38.460 -0.031 0.000 0.975 50 Y HN 0.189 nan 8.280 nan 0.000 0.492 51 L N 0.395 121.766 121.223 0.246 0.000 2.079 51 L HA -0.151 4.189 4.340 0.000 0.000 0.210 51 L C 2.319 179.241 176.870 0.086 0.000 1.081 51 L CA 2.210 57.132 54.840 0.135 0.000 0.752 51 L CB -1.373 40.711 42.059 0.043 0.000 0.896 51 L HN 0.259 nan 8.230 nan 0.000 0.433 52 A N -0.664 122.209 122.820 0.089 0.000 1.898 52 A HA -0.023 4.297 4.320 0.000 0.000 0.216 52 A C 2.450 180.030 177.584 -0.006 0.000 1.181 52 A CA 1.616 53.713 52.037 0.099 0.000 0.620 52 A CB -1.082 18.007 19.000 0.148 0.000 0.819 52 A HN 0.562 nan 8.150 nan 0.000 0.442 53 A N -0.544 122.261 122.820 -0.025 0.000 1.933 53 A HA 0.018 4.338 4.320 0.000 0.000 0.218 53 A C 2.207 179.730 177.584 -0.100 0.000 1.175 53 A CA 1.717 53.699 52.037 -0.091 0.000 0.628 53 A CB -0.845 18.066 19.000 -0.149 0.000 0.814 53 A HN 0.362 nan 8.150 nan 0.000 0.444 54 V N 0.159 120.041 119.914 -0.053 0.000 2.343 54 V HA -0.250 3.870 4.120 0.000 0.000 0.247 54 V C 2.548 178.616 176.094 -0.044 0.000 1.051 54 V CA 1.951 64.258 62.300 0.011 0.000 1.036 54 V CB -0.739 31.137 31.823 0.087 0.000 0.654 54 V HN 0.577 nan 8.190 nan 0.000 0.451 55 L N -0.264 120.873 121.223 -0.144 0.000 2.093 55 L HA -0.185 4.155 4.340 0.000 0.000 0.208 55 L C 2.564 179.007 176.870 -0.712 0.000 1.085 55 L CA 1.871 56.538 54.840 -0.287 0.000 0.755 55 L CB -0.560 41.406 42.059 -0.155 0.000 0.904 55 L HN 0.421 nan 8.230 nan 0.000 0.435 56 E N -0.218 119.407 120.200 -0.958 0.000 2.047 56 E HA -0.278 4.073 4.350 0.000 0.000 0.191 56 E C 2.229 178.585 176.600 -0.407 0.000 0.987 56 E CA 1.267 57.031 56.400 -1.060 0.000 0.799 56 E CB -0.180 29.170 29.700 -0.582 0.000 0.752 56 E HN 0.417 nan 8.360 nan 0.000 0.449 57 Y N 1.411 121.529 120.300 -0.303 0.000 2.097 57 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 57 Y C 1.935 177.751 175.900 -0.139 0.000 1.152 57 Y CA 1.851 59.846 58.100 -0.175 0.000 1.136 57 Y CB -0.520 37.855 38.460 -0.141 0.000 0.975 57 Y HN 0.036 nan 8.280 nan 0.000 0.498 58 L N -0.680 120.254 121.223 -0.482 0.000 2.083 58 L HA -0.243 4.097 4.340 0.000 0.000 0.209 58 L C 2.348 179.018 176.870 -0.333 0.000 1.083 58 L CA 1.856 56.417 54.840 -0.465 0.000 0.752 58 L CB -0.879 41.065 42.059 -0.191 0.000 0.899 58 L HN 0.248 nan 8.230 nan 0.000 0.433 59 T N -0.297 114.097 114.554 -0.267 0.000 2.777 59 T HA -0.136 4.214 4.350 0.000 0.000 0.266 59 T C 2.020 176.643 174.700 -0.129 0.000 1.040 59 T CA 1.244 63.262 62.100 -0.137 0.000 1.141 59 T CB -0.190 68.643 68.868 -0.058 0.000 0.868 59 T HN 0.448 nan 8.240 nan 0.000 0.444 60 A N 1.362 124.073 122.820 -0.182 0.000 1.933 60 A HA -0.105 4.215 4.320 0.000 0.000 0.218 60 A C 2.204 179.689 177.584 -0.165 0.000 1.175 60 A CA 1.863 53.823 52.037 -0.129 0.000 0.628 60 A CB -0.567 18.373 19.000 -0.100 0.000 0.814 60 A HN 0.427 nan 8.150 nan 0.000 0.444 61 E N 0.174 120.189 120.200 -0.309 0.000 2.038 61 E HA -0.170 4.180 4.350 0.000 0.000 0.195 61 E C 1.632 178.142 176.600 -0.149 0.000 1.000 61 E CA 1.644 57.881 56.400 -0.272 0.000 0.803 61 E CB -0.398 29.036 29.700 -0.443 0.000 0.750 61 E HN 0.576 nan 8.360 nan 0.000 0.448 62 I N 0.050 120.539 120.570 -0.135 0.000 2.179 62 I HA -0.247 3.923 4.170 0.000 0.000 0.242 62 I C 2.288 178.381 176.117 -0.040 0.000 1.088 62 I CA 0.877 62.135 61.300 -0.070 0.000 1.357 62 I CB -0.219 37.750 38.000 -0.051 0.000 1.051 62 I HN 0.143 nan 8.210 nan 0.000 0.409 63 L N 0.008 121.208 121.223 -0.037 0.000 2.083 63 L HA -0.235 4.105 4.340 0.000 0.000 0.209 63 L C 2.537 179.395 176.870 -0.019 0.000 1.083 63 L CA 1.465 56.298 54.840 -0.013 0.000 0.752 63 L CB -0.660 41.399 42.059 -0.000 0.000 0.899 63 L HN 0.309 nan 8.230 nan 0.000 0.433 64 E N 1.096 121.276 120.200 -0.034 0.000 2.023 64 E HA -0.226 4.124 4.350 0.000 0.000 0.196 64 E C 2.188 178.772 176.600 -0.028 0.000 1.003 64 E CA 1.544 57.926 56.400 -0.030 0.000 0.809 64 E CB -0.333 29.346 29.700 -0.036 0.000 0.755 64 E HN 0.367 nan 8.360 nan 0.000 0.449 65 L N 0.088 121.293 121.223 -0.030 0.000 2.131 65 L HA -0.098 4.242 4.340 0.000 0.000 0.210 65 L C 2.591 179.451 176.870 -0.016 0.000 1.092 65 L CA 1.015 55.841 54.840 -0.023 0.000 0.759 65 L CB -0.548 41.498 42.059 -0.023 0.000 0.903 65 L HN 0.292 nan 8.230 nan 0.000 0.435 66 A N 0.251 123.066 122.820 -0.007 0.000 1.929 66 A HA -0.024 4.296 4.320 0.000 0.000 0.216 66 A C 2.415 179.986 177.584 -0.020 0.000 1.176 66 A CA 1.357 53.404 52.037 0.016 0.000 0.628 66 A CB -1.025 18.000 19.000 0.041 0.000 0.816 66 A HN 0.408 nan 8.150 nan 0.000 0.444 67 G N 0.286 109.069 108.800 -0.029 0.000 2.418 67 G HA2 -0.272 3.689 3.960 0.000 0.000 0.217 67 G HA3 -0.272 3.689 3.960 0.000 0.000 0.217 67 G C 1.392 176.241 174.900 -0.085 0.000 1.158 67 G CA 1.077 46.146 45.100 -0.053 0.000 0.771 67 G HN 0.508 nan 8.290 nan 0.000 0.545 68 N N 1.347 120.010 118.700 -0.062 0.000 2.104 68 N HA -0.097 4.643 4.740 0.000 0.000 0.190 68 N C 2.458 177.914 175.510 -0.089 0.000 1.024 68 N CA 1.362 54.375 53.050 -0.062 0.000 0.853 68 N CB -0.568 37.896 38.487 -0.038 0.000 1.008 68 N HN 0.316 nan 8.380 nan 0.000 0.424 69 A N 0.707 123.469 122.820 -0.096 0.000 1.933 69 A HA 0.047 4.367 4.320 0.000 0.000 0.218 69 A C 2.339 179.741 177.584 -0.303 0.000 1.175 69 A CA 1.837 53.806 52.037 -0.113 0.000 0.628 69 A CB -0.700 18.286 19.000 -0.023 0.000 0.814 69 A HN 0.328 nan 8.150 nan 0.000 0.444 70 A N -0.240 122.276 122.820 -0.506 0.000 1.855 70 A HA -0.131 4.189 4.320 0.000 0.000 0.215 70 A C 2.239 179.635 177.584 -0.314 0.000 1.191 70 A CA 1.634 53.210 52.037 -0.769 0.000 0.613 70 A CB -0.557 18.104 19.000 -0.565 0.000 0.829 70 A HN 0.530 nan 8.150 nan 0.000 0.442 71 R N -0.153 120.234 120.500 -0.188 0.000 2.103 71 R HA -0.185 4.155 4.340 0.000 0.000 0.242 71 R C 0.689 176.940 176.300 -0.082 0.000 1.142 71 R CA 1.933 57.971 56.100 -0.103 0.000 0.960 71 R CB -0.379 29.877 30.300 -0.072 0.000 0.858 71 R HN 0.425 nan 8.270 nan 0.000 0.439 72 D N -0.671 119.678 120.400 -0.085 0.000 2.371 72 D HA -0.082 4.558 4.640 0.000 0.000 0.234 72 D C 0.527 176.803 176.300 -0.041 0.000 1.049 72 D CA 0.731 54.700 54.000 -0.051 0.000 0.907 72 D CB -0.150 40.626 40.800 -0.040 0.000 0.891 72 D HN 0.465 nan 8.370 nan 0.000 0.531 73 N N 0.610 119.274 118.700 -0.060 0.000 2.170 73 N HA -0.017 4.723 4.740 0.000 0.000 0.222 73 N C -0.435 175.071 175.510 -0.007 0.000 1.218 73 N CA -0.186 52.855 53.050 -0.015 0.000 0.889 73 N CB 0.234 38.732 38.487 0.018 0.000 1.083 73 N HN -0.205 nan 8.380 nan 0.000 0.520 74 K N 0.114 120.498 120.400 -0.027 0.000 3.167 74 K HA -0.162 4.158 4.320 0.000 0.000 0.272 74 K C -1.084 175.511 176.600 -0.008 0.000 1.137 74 K CA 0.704 56.982 56.287 -0.015 0.000 0.800 74 K CB -1.069 31.430 32.500 -0.002 0.000 1.253 74 K HN 0.136 nan 8.250 nan 0.000 0.497 75 K N -0.638 119.745 120.400 -0.029 0.000 2.385 75 K HA 0.334 4.654 4.320 0.000 0.000 0.248 75 K C 1.001 177.582 176.600 -0.032 0.000 0.955 75 K CA -0.177 56.107 56.287 -0.006 0.000 0.816 75 K CB 1.541 34.068 32.500 0.045 0.000 1.250 75 K HN 0.131 nan 8.250 nan 0.000 0.434 76 T N -2.142 112.411 114.554 -0.002 0.000 2.971 76 T HA 0.207 4.557 4.350 0.000 0.000 0.252 76 T C 0.386 175.092 174.700 0.010 0.000 1.022 76 T CA -0.117 61.979 62.100 -0.007 0.000 0.980 76 T CB 0.167 69.035 68.868 0.000 0.000 1.044 76 T HN 0.320 nan 8.240 nan 0.000 0.501 77 R N 1.347 121.872 120.500 0.043 0.000 2.265 77 R HA 0.549 4.889 4.340 0.000 0.000 0.328 77 R C -0.768 175.623 176.300 0.151 0.000 0.969 77 R CA -0.816 55.326 56.100 0.069 0.000 0.832 77 R CB 0.543 30.878 30.300 0.059 0.000 1.139 77 R HN 0.339 nan 8.270 nan 0.000 0.457 78 I N 7.190 127.847 120.570 0.144 0.000 2.598 78 I HA 0.054 4.224 4.170 0.000 0.000 0.284 78 I C 0.732 176.964 176.117 0.191 0.000 1.140 78 I CA 0.261 61.726 61.300 0.275 0.000 1.420 78 I CB 0.389 38.473 38.000 0.141 0.000 1.387 78 I HN 0.560 nan 8.210 nan 0.000 0.553 79 I N 4.261 124.905 120.570 0.124 0.000 3.170 79 I HA 0.493 4.663 4.170 0.000 0.000 0.312 79 I C -2.269 173.751 176.117 -0.161 0.000 1.085 79 I CA -2.418 58.812 61.300 -0.118 0.000 0.999 79 I CB 1.250 39.106 38.000 -0.240 0.000 1.233 79 I HN 0.201 nan 8.210 nan 0.000 0.467 80 P HA -0.181 nan 4.420 nan 0.000 0.216 80 P C 1.470 178.710 177.300 -0.102 0.000 1.154 80 P CA 1.269 64.321 63.100 -0.080 0.000 0.865 80 P CB -0.085 31.577 31.700 -0.062 0.000 0.789 81 R N -0.387 119.999 120.500 -0.191 0.000 2.119 81 R HA -0.194 4.146 4.340 0.000 0.000 0.246 81 R C 2.140 178.397 176.300 -0.071 0.000 1.146 81 R CA 2.033 58.035 56.100 -0.162 0.000 0.962 81 R CB -1.404 28.751 30.300 -0.242 0.000 0.863 81 R HN 0.449 nan 8.270 nan 0.000 0.442 82 H N -0.624 118.444 119.070 -0.002 0.000 2.389 82 H HA -0.015 4.541 4.556 0.000 0.000 0.299 82 H C 2.172 177.497 175.328 -0.005 0.000 1.081 82 H CA 1.137 57.183 56.048 -0.004 0.000 1.345 82 H CB 0.035 29.796 29.762 -0.003 0.000 1.393 82 H HN 0.102 nan 8.280 nan 0.000 0.520 83 L N 0.387 121.667 121.223 0.094 0.000 2.093 83 L HA -0.191 4.149 4.340 0.000 0.000 0.208 83 L C 2.659 179.546 176.870 0.029 0.000 1.085 83 L CA 1.095 55.965 54.840 0.049 0.000 0.755 83 L CB -0.240 41.834 42.059 0.026 0.000 0.904 83 L HN 0.259 nan 8.230 nan 0.000 0.435 84 Q N 0.686 120.497 119.800 0.019 0.000 2.046 84 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 84 Q C 2.176 178.188 176.000 0.020 0.000 0.975 84 Q CA 1.663 57.472 55.803 0.012 0.000 0.836 84 Q CB -0.288 28.450 28.738 0.000 0.000 0.896 84 Q HN 0.437 nan 8.270 nan 0.000 0.428 85 L N -0.070 121.175 121.223 0.037 0.000 2.083 85 L HA -0.158 4.182 4.340 0.000 0.000 0.209 85 L C 2.433 179.320 176.870 0.028 0.000 1.083 85 L CA 1.055 55.918 54.840 0.038 0.000 0.752 85 L CB -0.758 41.338 42.059 0.063 0.000 0.899 85 L HN 0.354 nan 8.230 nan 0.000 0.433 86 A N 0.266 123.105 122.820 0.031 0.000 1.873 86 A HA -0.139 4.181 4.320 0.000 0.000 0.215 86 A C 2.176 179.763 177.584 0.005 0.000 1.186 86 A CA 1.160 53.206 52.037 0.015 0.000 0.616 86 A CB -0.373 18.635 19.000 0.014 0.000 0.823 86 A HN 0.232 nan 8.150 nan 0.000 0.442 87 I N -0.271 120.303 120.570 0.006 0.000 2.113 87 I HA -0.177 3.993 4.170 0.000 0.000 0.238 87 I C 2.426 178.545 176.117 0.002 0.000 1.070 87 I CA 1.310 62.611 61.300 0.000 0.000 1.332 87 I CB -1.290 36.711 38.000 0.001 0.000 1.044 87 I HN 0.260 nan 8.210 nan 0.000 0.402 88 R N 1.069 121.572 120.500 0.005 0.000 2.148 88 R HA -0.064 4.276 4.340 0.000 0.000 0.227 88 R C 1.462 177.765 176.300 0.005 0.000 1.103 88 R CA 0.640 56.743 56.100 0.005 0.000 0.983 88 R CB -0.944 29.360 30.300 0.006 0.000 0.874 88 R HN 0.475 nan 8.270 nan 0.000 0.451 89 N N 1.031 119.735 118.700 0.006 0.000 2.398 89 N HA -0.051 4.690 4.740 0.000 0.000 0.188 89 N C -0.650 174.862 175.510 0.003 0.000 1.122 89 N CA 0.252 53.306 53.050 0.005 0.000 0.866 89 N CB 0.246 38.737 38.487 0.007 0.000 0.970 89 N HN 0.194 nan 8.380 nan 0.000 0.462 90 D N 0.222 120.623 120.400 0.002 0.000 2.381 90 D HA 0.079 4.719 4.640 0.000 0.000 0.235 90 D C 1.024 177.326 176.300 0.002 0.000 1.068 90 D CA -0.393 53.607 54.000 0.000 0.000 0.832 90 D CB 1.547 42.344 40.800 -0.004 0.000 1.101 90 D HN -0.034 nan 8.370 nan 0.000 0.515 91 E N 2.714 122.916 120.200 0.004 0.000 2.070 91 E HA -0.275 4.075 4.350 0.000 0.000 0.197 91 E C 0.916 177.520 176.600 0.006 0.000 1.004 91 E CA 1.490 57.893 56.400 0.005 0.000 0.805 91 E CB 0.307 30.011 29.700 0.006 0.000 0.744 91 E HN 0.633 nan 8.360 nan 0.000 0.451 92 E N 0.197 120.402 120.200 0.008 0.000 2.046 92 E HA -0.152 4.198 4.350 0.000 0.000 0.190 92 E C 2.399 179.003 176.600 0.006 0.000 0.982 92 E CA 0.877 57.283 56.400 0.010 0.000 0.800 92 E CB -0.104 29.607 29.700 0.018 0.000 0.756 92 E HN 0.339 nan 8.360 nan 0.000 0.449 93 L N 1.280 122.503 121.223 -0.001 0.000 2.083 93 L HA -0.209 4.131 4.340 0.000 0.000 0.209 93 L C 2.385 179.254 176.870 -0.003 0.000 1.083 93 L CA 1.010 55.846 54.840 -0.007 0.000 0.752 93 L CB -0.400 41.650 42.059 -0.016 0.000 0.899 93 L HN 0.166 nan 8.230 nan 0.000 0.433 94 N N 0.095 118.795 118.700 0.000 0.000 2.142 94 N HA -0.217 4.523 4.740 0.000 0.000 0.186 94 N C 1.920 177.432 175.510 0.003 0.000 1.023 94 N CA 1.159 54.211 53.050 0.002 0.000 0.852 94 N CB 0.017 38.506 38.487 0.003 0.000 0.998 94 N HN -0.021 nan 8.380 nan 0.000 0.424 95 K N 0.638 121.041 120.400 0.005 0.000 2.026 95 K HA -0.113 4.207 4.320 0.000 0.000 0.208 95 K C 1.939 178.543 176.600 0.006 0.000 1.048 95 K CA 0.901 57.192 56.287 0.006 0.000 0.929 95 K CB -0.834 31.670 32.500 0.007 0.000 0.713 95 K HN 0.320 nan 8.250 nan 0.000 0.439 96 L N 0.944 122.171 121.223 0.006 0.000 2.131 96 L HA -0.074 4.266 4.340 0.000 0.000 0.210 96 L C 1.476 178.349 176.870 0.005 0.000 1.092 96 L CA 1.559 56.402 54.840 0.006 0.000 0.759 96 L CB -0.049 42.014 42.059 0.006 0.000 0.903 96 L HN 0.143 nan 8.230 nan 0.000 0.435 97 L N -0.989 120.236 121.223 0.003 0.000 3.110 97 L HA 0.316 4.656 4.340 0.000 0.000 0.266 97 L C 1.836 178.709 176.870 0.004 0.000 1.257 97 L CA 0.246 55.088 54.840 0.004 0.000 1.038 97 L CB -0.263 41.797 42.059 0.002 0.000 1.395 97 L HN 0.210 nan 8.230 nan 0.000 0.566 98 G N 0.064 108.866 108.800 0.005 0.000 2.509 98 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 98 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 98 G C 1.460 176.362 174.900 0.005 0.000 1.124 98 G CA 0.219 45.321 45.100 0.004 0.000 0.776 98 G HN 0.167 nan 8.290 nan 0.000 0.547 99 R N -0.688 119.815 120.500 0.005 0.000 2.507 99 R HA 0.419 4.759 4.340 0.000 0.000 0.298 99 R C -0.529 175.775 176.300 0.006 0.000 0.999 99 R CA -0.247 55.856 56.100 0.006 0.000 1.082 99 R CB 0.369 30.674 30.300 0.007 0.000 1.246 99 R HN 0.143 nan 8.270 nan 0.000 0.553 100 V N -0.119 119.798 119.914 0.006 0.000 2.628 100 V HA 0.475 4.595 4.120 0.000 0.000 0.306 100 V C -0.216 175.880 176.094 0.004 0.000 1.045 100 V CA -0.797 61.506 62.300 0.006 0.000 0.905 100 V CB 2.144 33.971 31.823 0.007 0.000 0.997 100 V HN 0.229 nan 8.190 nan 0.000 0.436 101 T N 3.933 118.489 114.554 0.004 0.000 2.792 101 T HA 0.636 4.986 4.350 0.000 0.000 0.280 101 T C -0.819 173.881 174.700 0.001 0.000 0.990 101 T CA -0.475 61.626 62.100 0.002 0.000 0.960 101 T CB 0.858 69.726 68.868 0.001 0.000 0.939 101 T HN 0.252 nan 8.240 nan 0.000 0.439 102 I N 4.823 125.393 120.570 -0.001 0.000 2.322 102 I HA 0.454 4.624 4.170 0.000 0.000 0.292 102 I C 1.125 177.238 176.117 -0.007 0.000 1.060 102 I CA -0.190 61.108 61.300 -0.003 0.000 1.309 102 I CB 0.359 38.357 38.000 -0.004 0.000 1.415 102 I HN 0.923 nan 8.210 nan 0.000 0.492 103 A N 5.778 128.594 122.820 -0.006 0.000 2.520 103 A HA 0.144 4.464 4.320 0.000 0.000 0.235 103 A C 0.960 178.534 177.584 -0.016 0.000 1.065 103 A CA -0.048 51.984 52.037 -0.009 0.000 0.764 103 A CB 0.047 19.043 19.000 -0.007 0.000 1.002 103 A HN 0.757 nan 8.150 nan 0.000 0.502 104 Q N -0.323 119.466 119.800 -0.018 0.000 2.468 104 Q HA -0.213 4.127 4.340 0.000 0.000 0.256 104 Q C 0.998 176.977 176.000 -0.036 0.000 0.984 104 Q CA 1.479 57.265 55.803 -0.027 0.000 1.110 104 Q CB -2.062 26.657 28.738 -0.032 0.000 1.527 104 Q HN 1.260 nan 8.270 nan 0.000 0.535 105 G N -1.073 107.711 108.800 -0.027 0.000 2.833 105 G HA2 0.385 4.345 3.960 0.000 0.000 0.210 105 G HA3 0.385 4.345 3.960 0.000 0.000 0.210 105 G C 0.887 175.773 174.900 -0.022 0.000 1.139 105 G CA 0.970 46.053 45.100 -0.029 0.000 0.771 105 G HN 0.868 nan 8.290 nan 0.000 0.535 106 G N -0.716 108.074 108.800 -0.017 0.000 2.641 106 G HA2 0.081 4.041 3.960 0.000 0.000 0.254 106 G HA3 0.081 4.041 3.960 0.000 0.000 0.254 106 G C 0.103 174.999 174.900 -0.006 0.000 1.315 106 G CA 0.739 45.832 45.100 -0.011 0.000 0.907 106 G HN 1.537 nan 8.290 nan 0.000 0.572 107 V N -2.656 117.257 119.914 -0.003 0.000 3.074 107 V HA 0.831 4.951 4.120 0.000 0.000 0.314 107 V C 0.740 176.836 176.094 0.003 0.000 1.117 107 V CA -1.320 60.980 62.300 0.000 0.000 1.014 107 V CB 1.730 33.553 31.823 0.000 0.000 1.057 107 V HN 1.063 nan 8.190 nan 0.000 0.438 108 L N 3.092 124.318 121.223 0.005 0.000 2.426 108 L HA 0.380 4.720 4.340 0.000 0.000 0.271 108 L C -1.846 175.027 176.870 0.006 0.000 1.169 108 L CA -1.335 53.509 54.840 0.007 0.000 0.836 108 L CB 0.680 42.744 42.059 0.007 0.000 1.112 108 L HN 0.585 nan 8.230 nan 0.000 0.465 109 P HA 0.112 nan 4.420 nan 0.000 0.271 109 P C -1.125 176.178 177.300 0.005 0.000 1.226 109 P CA -0.084 63.019 63.100 0.006 0.000 0.765 109 P CB 0.867 32.571 31.700 0.007 0.000 0.835 110 N N 3.159 121.861 118.700 0.004 0.000 2.718 110 N HA 0.288 5.028 4.740 0.000 0.000 0.260 110 N C -1.853 173.659 175.510 0.003 0.000 1.089 110 N CA -0.450 52.602 53.050 0.003 0.000 1.021 110 N CB 0.701 39.190 38.487 0.003 0.000 1.618 110 N HN 0.199 nan 8.380 nan 0.000 0.554 111 I N 2.373 122.945 120.570 0.003 0.000 2.418 111 I HA 0.302 4.472 4.170 0.000 0.000 0.287 111 I C -0.049 176.070 176.117 0.002 0.000 1.008 111 I CA -0.967 60.334 61.300 0.002 0.000 1.104 111 I CB 1.800 39.802 38.000 0.002 0.000 1.264 111 I HN 0.326 nan 8.210 nan 0.000 0.438 112 Q N 4.188 123.989 119.800 0.002 0.000 2.269 112 Q HA 0.010 4.350 4.340 0.000 0.000 0.300 112 Q C 1.226 177.227 176.000 0.002 0.000 1.070 112 Q CA 0.200 56.004 55.803 0.002 0.000 0.957 112 Q CB 0.745 29.484 28.738 0.002 0.000 1.131 112 Q HN 0.892 nan 8.270 nan 0.000 0.377 113 A N 4.205 127.026 122.820 0.002 0.000 1.896 113 A HA -0.248 4.072 4.320 0.000 0.000 0.220 113 A C 1.918 179.503 177.584 0.001 0.000 1.206 113 A CA 2.321 54.359 52.037 0.002 0.000 0.647 113 A CB -0.734 18.267 19.000 0.001 0.000 0.828 113 A HN 0.595 nan 8.150 nan 0.000 0.455 114 V N -0.186 119.729 119.914 0.001 0.000 2.660 114 V HA -0.252 3.868 4.120 0.000 0.000 0.257 114 V C 2.221 178.315 176.094 0.001 0.000 1.088 114 V CA 1.864 64.165 62.300 0.001 0.000 1.106 114 V CB -0.919 30.904 31.823 0.001 0.000 0.686 114 V HN 0.562 nan 8.190 nan 0.000 0.481 115 L N -0.858 120.366 121.223 0.001 0.000 2.558 115 L HA 0.175 4.515 4.340 0.000 0.000 0.225 115 L C 0.881 177.752 176.870 0.001 0.000 1.128 115 L CA 0.183 55.023 54.840 0.001 0.000 0.868 115 L CB -0.259 41.800 42.059 0.001 0.000 1.006 115 L HN 0.255 nan 8.230 nan 0.000 0.454 116 L N 0.089 121.313 121.223 0.001 0.000 2.464 116 L HA 0.213 4.553 4.340 0.000 0.000 0.264 116 L C -1.623 175.248 176.870 0.001 0.000 1.199 116 L CA -1.771 53.070 54.840 0.001 0.000 0.818 116 L CB -0.254 41.805 42.059 0.001 0.000 1.102 116 L HN -0.120 nan 8.230 nan 0.000 0.473 117 P HA 0.110 nan 4.420 nan 0.000 0.273 117 P C -0.430 176.870 177.300 0.001 0.000 1.250 117 P CA -0.372 62.729 63.100 0.001 0.000 0.793 117 P CB 0.435 32.135 31.700 0.001 0.000 1.011 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543