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 3g6d_1_A DATA FIRST_RESID 4 DATA SEQUENCE VPPSTALREL IEELVNITQN QKAPLcNGSM VWSINLTAGM YcAALESLIN DATA SEQUENCE VSGcSAIEKT QRMLSGFcPH KVSAGQFSSL HVRDTKIEVA QFVKDLLLHL DATA SEQUENCE KKLFRE 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.116 176.094 0.036 0.000 1.182 4 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 4 V CB 0.000 31.717 31.823 -0.176 0.000 1.184 5 P HA 0.399 nan 4.420 nan 0.000 0.271 5 P C -2.693 174.818 177.300 0.351 0.000 1.233 5 P CA -1.060 62.156 63.100 0.193 0.000 0.789 5 P CB -0.033 31.734 31.700 0.112 0.000 0.951 6 P HA 0.094 nan 4.420 nan 0.000 0.293 6 P C -0.092 177.338 177.300 0.216 0.000 1.313 6 P CA -0.289 63.036 63.100 0.376 0.000 0.787 6 P CB 0.703 32.407 31.700 0.006 0.000 0.910 7 S N 2.246 118.106 115.700 0.266 0.000 2.563 7 S HA -0.040 4.430 4.470 -0.000 0.000 0.294 7 S C 1.740 176.404 174.600 0.108 0.000 1.279 7 S CA 0.555 58.855 58.200 0.167 0.000 1.069 7 S CB -0.125 63.197 63.200 0.204 0.000 0.828 7 S HN 0.646 nan 8.310 nan 0.000 0.497 8 T N 4.284 118.872 114.554 0.057 0.000 2.746 8 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 8 T C 1.888 176.603 174.700 0.026 0.000 1.039 8 T CA 1.799 63.916 62.100 0.028 0.000 1.142 8 T CB -0.682 68.191 68.868 0.009 0.000 0.866 8 T HN 0.842 nan 8.240 nan 0.000 0.444 9 A N 0.758 123.584 122.820 0.011 0.000 2.015 9 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 9 A C 2.229 179.911 177.584 0.164 0.000 1.163 9 A CA 1.310 53.344 52.037 -0.005 0.000 0.646 9 A CB -0.677 18.211 19.000 -0.185 0.000 0.806 9 A HN 0.528 nan 8.150 nan 0.000 0.448 10 L N 0.775 122.148 121.223 0.250 0.000 2.068 10 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 10 L C 2.535 179.479 176.870 0.124 0.000 1.076 10 L CA 2.351 57.408 54.840 0.362 0.000 0.753 10 L CB -0.802 41.475 42.059 0.364 0.000 0.910 10 L HN 0.587 nan 8.230 nan 0.000 0.439 11 R N -0.651 119.862 120.500 0.022 0.000 2.189 11 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 11 R C 1.725 178.013 176.300 -0.021 0.000 1.092 11 R CA 1.392 57.449 56.100 -0.072 0.000 0.989 11 R CB -0.667 29.559 30.300 -0.123 0.000 0.876 11 R HN 0.461 nan 8.270 nan 0.000 0.457 12 E N 0.869 121.083 120.200 0.023 0.000 2.077 12 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 12 E C 1.916 178.544 176.600 0.047 0.000 0.989 12 E CA 1.292 57.711 56.400 0.031 0.000 0.800 12 E CB -0.112 29.612 29.700 0.039 0.000 0.746 12 E HN 0.269 nan 8.360 nan 0.000 0.452 13 L N 1.030 122.305 121.223 0.086 0.000 2.056 13 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 13 L C 2.031 178.914 176.870 0.022 0.000 1.078 13 L CA 1.379 56.264 54.840 0.076 0.000 0.749 13 L CB -0.239 41.879 42.059 0.098 0.000 0.901 13 L HN 0.063 nan 8.230 nan 0.000 0.433 14 I N -0.324 120.243 120.570 -0.006 0.000 2.163 14 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 14 I C 2.463 178.564 176.117 -0.027 0.000 1.085 14 I CA 1.549 62.828 61.300 -0.035 0.000 1.347 14 I CB -0.313 37.633 38.000 -0.090 0.000 1.044 14 I HN 0.349 nan 8.210 nan 0.000 0.408 15 E N 0.288 120.474 120.200 -0.024 0.000 2.058 15 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 15 E C 2.223 178.822 176.600 -0.002 0.000 0.997 15 E CA 1.206 57.596 56.400 -0.016 0.000 0.801 15 E CB 0.005 29.697 29.700 -0.014 0.000 0.746 15 E HN 0.307 nan 8.360 nan 0.000 0.450 16 E N 0.485 120.691 120.200 0.010 0.000 2.072 16 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 16 E C 2.230 178.842 176.600 0.021 0.000 0.985 16 E CA 0.696 57.107 56.400 0.020 0.000 0.801 16 E CB -0.133 29.586 29.700 0.033 0.000 0.750 16 E HN 0.274 nan 8.360 nan 0.000 0.452 17 L N 0.079 121.314 121.223 0.019 0.000 1.990 17 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 17 L C 2.688 179.563 176.870 0.009 0.000 1.072 17 L CA 1.089 55.939 54.840 0.018 0.000 0.755 17 L CB -0.713 41.350 42.059 0.006 0.000 0.889 17 L HN 0.028 nan 8.230 nan 0.000 0.432 18 V N 0.527 120.439 119.914 -0.002 0.000 2.282 18 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 18 V C 2.451 178.545 176.094 0.000 0.000 1.057 18 V CA 2.282 64.579 62.300 -0.006 0.000 1.032 18 V CB -0.758 31.057 31.823 -0.014 0.000 0.645 18 V HN 0.629 nan 8.190 nan 0.000 0.447 19 N N 1.051 119.752 118.700 0.003 0.000 2.000 19 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 19 N C 1.987 177.503 175.510 0.010 0.000 1.057 19 N CA 2.944 55.998 53.050 0.006 0.000 0.858 19 N CB -0.353 38.139 38.487 0.008 0.000 1.057 19 N HN 0.641 nan 8.380 nan 0.000 0.423 20 I N -0.273 120.308 120.570 0.017 0.000 2.423 20 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 20 I C 2.178 178.308 176.117 0.022 0.000 1.151 20 I CA 1.811 63.124 61.300 0.022 0.000 1.421 20 I CB -0.912 37.107 38.000 0.032 0.000 1.079 20 I HN 0.167 nan 8.210 nan 0.000 0.431 21 T N -1.399 113.166 114.554 0.018 0.000 2.812 21 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 21 T C 1.901 176.606 174.700 0.008 0.000 1.042 21 T CA 1.404 63.513 62.100 0.015 0.000 1.140 21 T CB -0.440 68.433 68.868 0.008 0.000 0.870 21 T HN 0.502 nan 8.240 nan 0.000 0.445 22 Q N 0.839 120.642 119.800 0.005 0.000 2.062 22 Q HA 0.013 4.353 4.340 -0.000 0.000 0.196 22 Q C 2.098 178.100 176.000 0.003 0.000 0.967 22 Q CA 1.095 56.899 55.803 0.002 0.000 0.832 22 Q CB 0.023 28.760 28.738 -0.001 0.000 0.899 22 Q HN 0.376 nan 8.270 nan 0.000 0.442 23 N N -0.099 118.604 118.700 0.005 0.000 2.376 23 N HA -0.045 4.695 4.740 -0.000 0.000 0.177 23 N C -0.220 175.294 175.510 0.006 0.000 1.024 23 N CA 0.441 53.495 53.050 0.005 0.000 0.893 23 N CB 0.195 38.686 38.487 0.006 0.000 0.980 23 N HN 0.174 nan 8.380 nan 0.000 0.439 24 Q N 1.461 121.266 119.800 0.009 0.000 2.262 24 Q HA 0.058 4.398 4.340 -0.000 0.000 0.272 24 Q C 0.829 176.834 176.000 0.007 0.000 1.076 24 Q CA 0.368 56.177 55.803 0.009 0.000 0.905 24 Q CB 0.954 29.700 28.738 0.013 0.000 1.182 24 Q HN 0.273 nan 8.270 nan 0.000 0.390 25 K N 1.683 122.086 120.400 0.005 0.000 1.965 25 K HA -0.035 4.285 4.320 -0.000 0.000 0.214 25 K C 0.990 177.592 176.600 0.003 0.000 1.042 25 K CA 1.136 57.425 56.287 0.003 0.000 0.950 25 K CB -0.173 32.329 32.500 0.002 0.000 0.733 25 K HN 0.635 nan 8.250 nan 0.000 0.441 26 A N 1.892 124.713 122.820 0.003 0.000 2.281 26 A HA 0.219 4.539 4.320 -0.000 0.000 0.271 26 A C -2.144 175.441 177.584 0.003 0.000 1.196 26 A CA -0.928 51.110 52.037 0.002 0.000 0.807 26 A CB -0.756 18.244 19.000 0.000 0.000 1.138 26 A HN 0.085 nan 8.150 nan 0.000 0.506 27 P HA 0.237 nan 4.420 nan 0.000 0.269 27 P C -0.778 176.525 177.300 0.005 0.000 1.217 27 P CA -0.250 62.851 63.100 0.003 0.000 0.783 27 P CB 0.219 31.918 31.700 -0.002 0.000 0.898 28 L N 3.991 125.220 121.223 0.010 0.000 2.278 28 L HA 0.169 4.509 4.340 -0.000 0.000 0.287 28 L C -0.065 176.808 176.870 0.005 0.000 1.072 28 L CA 0.266 55.114 54.840 0.014 0.000 0.819 28 L CB -0.790 41.286 42.059 0.029 0.000 1.176 28 L HN 0.641 nan 8.230 nan 0.000 0.435 29 c N 2.849 121.449 118.600 0.001 0.000 4.358 29 c HA -0.177 4.393 4.570 -0.000 0.000 0.287 29 c C 0.963 175.044 174.090 -0.016 0.000 1.414 29 c CA 0.302 56.626 56.329 -0.009 0.000 1.949 29 c CB -3.484 39.017 42.510 -0.015 0.000 1.274 29 c HN 1.150 nan 8.230 nan 0.000 0.793 30 N N -0.217 118.476 118.700 -0.012 0.000 2.584 30 N HA 0.072 4.812 4.740 -0.000 0.000 0.291 30 N C 0.750 176.246 175.510 -0.022 0.000 1.203 30 N CA 1.816 54.858 53.050 -0.014 0.000 0.735 30 N CB -0.872 37.607 38.487 -0.012 0.000 0.936 30 N HN 2.235 nan 8.380 nan 0.000 0.549 31 G N 0.904 109.689 108.800 -0.025 0.000 2.273 31 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 31 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 31 G C -0.048 174.823 174.900 -0.049 0.000 1.047 31 G CA 0.471 45.550 45.100 -0.035 0.000 0.869 31 G HN 0.750 nan 8.290 nan 0.000 0.502 32 S N 0.046 115.715 115.700 -0.053 0.000 2.475 32 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 32 S C 0.427 174.966 174.600 -0.101 0.000 1.198 32 S CA -0.189 57.966 58.200 -0.075 0.000 1.063 32 S CB 1.149 64.309 63.200 -0.067 0.000 0.972 32 S HN 0.382 nan 8.310 nan 0.000 0.486 33 M N 4.000 123.515 119.600 -0.141 0.000 2.181 33 M HA 0.437 4.917 4.480 -0.000 0.000 0.323 33 M C -0.367 175.758 176.300 -0.291 0.000 1.004 33 M CA -0.715 54.473 55.300 -0.187 0.000 0.941 33 M CB 1.575 34.066 32.600 -0.181 0.000 1.579 33 M HN 0.535 nan 8.290 nan 0.000 0.427 34 V N -0.322 119.409 119.914 -0.306 0.000 3.204 34 V HA 0.652 4.772 4.120 -0.000 0.000 0.316 34 V C -1.248 174.614 176.094 -0.388 0.000 1.160 34 V CA -0.957 61.105 62.300 -0.398 0.000 1.044 34 V CB 1.392 32.941 31.823 -0.456 0.000 1.136 34 V HN 0.907 nan 8.190 nan 0.000 0.455 35 W N 1.501 122.651 121.300 -0.249 0.000 2.287 35 W HA 0.584 5.244 4.660 -0.000 0.000 0.313 35 W C 1.046 177.597 176.519 0.053 0.000 1.267 35 W CA 0.151 57.401 57.345 -0.159 0.000 1.201 35 W CB 1.372 30.615 29.460 -0.362 0.000 1.196 35 W HN 0.916 nan 8.180 nan 0.000 0.536 36 S N 3.695 119.660 115.700 0.442 0.000 2.608 36 S HA 0.670 5.140 4.470 -0.000 0.000 0.261 36 S C -0.342 174.473 174.600 0.358 0.000 1.314 36 S CA -0.635 57.812 58.200 0.412 0.000 0.992 36 S CB 0.741 64.108 63.200 0.278 0.000 0.935 36 S HN 0.452 nan 8.310 nan 0.000 0.564 37 I N -2.115 118.597 120.570 0.237 0.000 3.174 37 I HA 0.677 4.847 4.170 -0.000 0.000 0.313 37 I C -1.165 174.934 176.117 -0.030 0.000 1.155 37 I CA -1.246 60.116 61.300 0.103 0.000 0.977 37 I CB 2.079 40.122 38.000 0.071 0.000 1.248 37 I HN 0.461 nan 8.210 nan 0.000 0.453 38 N N 1.822 120.456 118.700 -0.109 0.000 2.262 38 N HA 0.353 5.093 4.740 -0.000 0.000 0.295 38 N C -1.275 174.055 175.510 -0.299 0.000 1.161 38 N CA -0.572 52.374 53.050 -0.173 0.000 0.767 38 N CB 2.727 41.173 38.487 -0.067 0.000 1.499 38 N HN 0.638 nan 8.380 nan 0.000 0.476 39 L N 1.828 122.834 121.223 -0.362 0.000 2.505 39 L HA 0.128 4.468 4.340 -0.000 0.000 0.275 39 L C 0.944 177.713 176.870 -0.168 0.000 1.264 39 L CA 1.076 55.728 54.840 -0.313 0.000 1.148 39 L CB -1.250 40.719 42.059 -0.150 0.000 1.377 39 L HN 0.721 nan 8.230 nan 0.000 0.442 40 T N 1.590 116.040 114.554 -0.174 0.000 3.426 40 T HA 0.675 5.025 4.350 -0.000 0.000 0.195 40 T C 0.678 175.323 174.700 -0.091 0.000 0.963 40 T CA 1.134 63.168 62.100 -0.110 0.000 1.154 40 T CB 0.328 69.142 68.868 -0.090 0.000 1.377 40 T HN 0.506 nan 8.240 nan 0.000 0.342 41 A N -0.228 122.539 122.820 -0.089 0.000 1.649 41 A HA 0.536 4.856 4.320 -0.000 0.000 0.176 41 A C 1.732 179.295 177.584 -0.034 0.000 1.524 41 A CA 0.881 52.887 52.037 -0.051 0.000 1.448 41 A CB -0.806 18.179 19.000 -0.025 0.000 1.334 41 A HN 0.622 nan 8.150 nan 0.000 0.693 42 G N 0.270 109.062 108.800 -0.014 0.000 3.234 42 G HA2 0.204 4.164 3.960 -0.000 0.000 0.221 42 G HA3 0.204 4.164 3.960 -0.000 0.000 0.221 42 G C 1.027 175.921 174.900 -0.010 0.000 1.229 42 G CA 0.693 45.809 45.100 0.027 0.000 0.909 42 G HN 0.444 nan 8.290 nan 0.000 0.510 43 M N -0.461 119.065 119.600 -0.122 0.000 2.088 43 M HA -0.234 4.246 4.480 -0.000 0.000 0.256 43 M C 2.084 178.281 176.300 -0.172 0.000 1.071 43 M CA 1.771 56.936 55.300 -0.225 0.000 1.097 43 M CB -0.241 32.103 32.600 -0.427 0.000 1.315 43 M HN 0.473 nan 8.290 nan 0.000 0.406 44 Y N -0.345 119.944 120.300 -0.018 0.000 2.097 44 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 44 Y C 2.743 178.665 175.900 0.036 0.000 1.152 44 Y CA 1.537 59.631 58.100 -0.010 0.000 1.136 44 Y CB -1.165 37.302 38.460 0.011 0.000 0.975 44 Y HN 0.420 nan 8.280 nan 0.000 0.498 45 c N 0.036 118.746 118.600 0.182 0.000 2.393 45 c HA -0.275 4.295 4.570 -0.000 0.000 0.276 45 c C 3.047 177.214 174.090 0.128 0.000 1.215 45 c CA 0.931 57.322 56.329 0.103 0.000 1.743 45 c CB -1.662 40.869 42.510 0.035 0.000 2.044 45 c HN 0.678 nan 8.230 nan 0.000 0.464 46 A N 1.026 123.914 122.820 0.113 0.000 1.881 46 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 46 A C 2.399 180.103 177.584 0.201 0.000 1.215 46 A CA 3.164 55.279 52.037 0.130 0.000 0.648 46 A CB -1.308 17.741 19.000 0.081 0.000 0.832 46 A HN 0.702 nan 8.150 nan 0.000 0.455 47 A N -0.797 122.156 122.820 0.222 0.000 1.865 47 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 47 A C 2.176 179.929 177.584 0.280 0.000 1.191 47 A CA 2.001 54.266 52.037 0.380 0.000 0.623 47 A CB -0.816 18.363 19.000 0.299 0.000 0.826 47 A HN 0.958 nan 8.150 nan 0.000 0.444 48 L N 0.800 122.147 121.223 0.206 0.000 1.990 48 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 48 L C 2.444 179.388 176.870 0.123 0.000 1.072 48 L CA 3.188 58.120 54.840 0.152 0.000 0.755 48 L CB -1.047 41.091 42.059 0.130 0.000 0.889 48 L HN 0.670 nan 8.230 nan 0.000 0.432 49 E N -0.945 119.336 120.200 0.136 0.000 2.085 49 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 49 E C 1.924 178.599 176.600 0.124 0.000 0.994 49 E CA 1.947 58.429 56.400 0.137 0.000 0.801 49 E CB -1.048 28.747 29.700 0.159 0.000 0.743 49 E HN 0.474 nan 8.360 nan 0.000 0.453 50 S N 0.366 116.136 115.700 0.116 0.000 2.383 50 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 50 S C 1.853 176.361 174.600 -0.153 0.000 1.026 50 S CA 1.195 59.401 58.200 0.010 0.000 0.981 50 S CB -0.307 62.871 63.200 -0.037 0.000 0.818 50 S HN 0.233 nan 8.310 nan 0.000 0.472 51 L N 1.012 122.154 121.223 -0.134 0.000 2.044 51 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 51 L C 2.286 179.133 176.870 -0.038 0.000 1.075 51 L CA 0.695 55.462 54.840 -0.122 0.000 0.747 51 L CB -0.530 41.519 42.059 -0.017 0.000 0.903 51 L HN 0.272 nan 8.230 nan 0.000 0.435 52 I N 1.172 121.752 120.570 0.017 0.000 2.358 52 I HA -0.368 3.802 4.170 -0.000 0.000 0.257 52 I C 2.034 178.166 176.117 0.025 0.000 1.123 52 I CA 1.631 62.952 61.300 0.036 0.000 1.393 52 I CB -0.650 37.388 38.000 0.063 0.000 1.073 52 I HN 0.450 nan 8.210 nan 0.000 0.437 53 N N 0.324 119.033 118.700 0.014 0.000 2.207 53 N HA -0.040 4.699 4.740 -0.000 0.000 0.182 53 N C 0.744 176.247 175.510 -0.012 0.000 1.020 53 N CA 0.340 53.398 53.050 0.013 0.000 0.858 53 N CB -0.331 38.170 38.487 0.023 0.000 0.991 53 N HN 0.114 nan 8.380 nan 0.000 0.427 54 V N 2.476 122.366 119.914 -0.039 0.000 2.509 54 V HA -0.039 4.081 4.120 -0.000 0.000 0.297 54 V C 1.463 177.545 176.094 -0.019 0.000 1.014 54 V CA 0.389 62.665 62.300 -0.041 0.000 1.127 54 V CB 0.734 32.523 31.823 -0.057 0.000 0.925 54 V HN 0.360 nan 8.190 nan 0.000 0.480 55 S N 3.378 119.069 115.700 -0.015 0.000 2.527 55 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 55 S C 1.827 176.423 174.600 -0.006 0.000 1.059 55 S CA 0.465 58.662 58.200 -0.006 0.000 0.919 55 S CB 0.072 63.270 63.200 -0.003 0.000 0.805 55 S HN 0.795 nan 8.310 nan 0.000 0.500 56 G N 0.620 109.414 108.800 -0.011 0.000 2.708 56 G HA2 0.057 4.017 3.960 -0.000 0.000 0.210 56 G HA3 0.057 4.017 3.960 -0.000 0.000 0.210 56 G C 0.370 175.266 174.900 -0.006 0.000 1.141 56 G CA 0.556 45.650 45.100 -0.009 0.000 0.788 56 G HN 0.600 nan 8.290 nan 0.000 0.531 57 c N 1.116 119.713 118.600 -0.005 0.000 2.345 57 c HA 0.634 5.204 4.570 -0.000 0.000 0.323 57 c C 1.895 175.988 174.090 0.005 0.000 1.276 57 c CA -0.079 56.249 56.329 -0.001 0.000 1.543 57 c CB 1.099 43.606 42.510 -0.005 0.000 2.211 57 c HN 0.326 nan 8.230 nan 0.000 0.493 58 S N 4.100 119.805 115.700 0.007 0.000 2.470 58 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 58 S C 1.842 176.451 174.600 0.016 0.000 1.024 58 S CA 0.774 58.981 58.200 0.011 0.000 0.931 58 S CB -0.245 62.960 63.200 0.009 0.000 0.791 58 S HN 1.135 nan 8.310 nan 0.000 0.513 59 A N 2.607 125.437 122.820 0.016 0.000 2.024 59 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 59 A C 2.162 179.765 177.584 0.031 0.000 1.164 59 A CA 1.513 53.563 52.037 0.022 0.000 0.643 59 A CB -0.949 18.063 19.000 0.021 0.000 0.806 59 A HN 0.857 nan 8.150 nan 0.000 0.451 60 I N -4.039 116.550 120.570 0.032 0.000 3.427 60 I HA 0.091 4.261 4.170 -0.000 0.000 0.288 60 I C 1.645 177.789 176.117 0.045 0.000 1.249 60 I CA 0.724 62.050 61.300 0.044 0.000 1.421 60 I CB -0.320 37.703 38.000 0.038 0.000 1.086 60 I HN 0.149 nan 8.210 nan 0.000 0.448 61 E N 2.186 122.407 120.200 0.035 0.000 2.118 61 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 61 E C 2.015 178.639 176.600 0.040 0.000 0.992 61 E CA 1.423 57.843 56.400 0.034 0.000 0.804 61 E CB -0.040 29.675 29.700 0.025 0.000 0.741 61 E HN 0.519 nan 8.360 nan 0.000 0.458 62 K N 0.430 120.854 120.400 0.039 0.000 2.001 62 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 62 K C 2.163 178.798 176.600 0.057 0.000 1.048 62 K CA 1.793 58.105 56.287 0.042 0.000 0.932 62 K CB -0.078 32.443 32.500 0.036 0.000 0.715 62 K HN -0.019 nan 8.250 nan 0.000 0.437 63 T N 1.615 116.207 114.554 0.064 0.000 2.653 63 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 63 T C 1.839 176.598 174.700 0.098 0.000 1.035 63 T CA 1.845 63.995 62.100 0.084 0.000 1.154 63 T CB -0.304 68.620 68.868 0.093 0.000 0.862 63 T HN 0.397 nan 8.240 nan 0.000 0.441 64 Q N 0.431 120.283 119.800 0.086 0.000 2.030 64 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 64 Q C 2.708 178.758 176.000 0.083 0.000 0.986 64 Q CA 1.380 57.235 55.803 0.087 0.000 0.843 64 Q CB -0.234 28.543 28.738 0.065 0.000 0.904 64 Q HN 0.461 nan 8.270 nan 0.000 0.420 65 R N 0.168 120.707 120.500 0.066 0.000 2.097 65 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 65 R C 2.476 178.819 176.300 0.071 0.000 1.135 65 R CA 1.813 57.946 56.100 0.055 0.000 0.934 65 R CB -0.290 30.034 30.300 0.039 0.000 0.846 65 R HN 0.317 nan 8.270 nan 0.000 0.431 66 M N 0.455 120.109 119.600 0.090 0.000 2.113 66 M HA -0.285 4.194 4.480 -0.000 0.000 0.255 66 M C 2.424 178.867 176.300 0.237 0.000 1.073 66 M CA 1.920 57.302 55.300 0.138 0.000 1.091 66 M CB -0.759 31.926 32.600 0.142 0.000 1.309 66 M HN 0.210 nan 8.290 nan 0.000 0.407 67 L N -0.661 120.690 121.223 0.214 0.000 2.127 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 67 L C 2.774 179.773 176.870 0.214 0.000 1.089 67 L CA 1.102 56.090 54.840 0.247 0.000 0.757 67 L CB -0.631 41.535 42.059 0.179 0.000 0.899 67 L HN 0.361 nan 8.230 nan 0.000 0.434 68 S N 0.017 115.791 115.700 0.123 0.000 2.370 68 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 68 S C 2.069 176.675 174.600 0.011 0.000 1.033 68 S CA 1.428 59.664 58.200 0.060 0.000 1.011 68 S CB -0.458 62.765 63.200 0.039 0.000 0.852 68 S HN 0.557 nan 8.310 nan 0.000 0.457 69 G N -0.363 108.417 108.800 -0.033 0.000 2.450 69 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 69 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 69 G C 1.097 175.832 174.900 -0.274 0.000 1.130 69 G CA 0.696 45.689 45.100 -0.179 0.000 0.760 69 G HN 0.587 nan 8.290 nan 0.000 0.557 70 F N -0.052 119.791 119.950 -0.178 0.000 2.367 70 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 70 F C 1.778 177.482 175.800 -0.159 0.000 1.094 70 F CA -0.259 57.560 58.000 -0.303 0.000 1.409 70 F CB -0.119 38.457 39.000 -0.708 0.000 1.064 70 F HN 0.031 nan 8.300 nan 0.000 0.528 71 c N 3.960 122.596 118.600 0.060 0.000 2.325 71 c HA 0.262 4.832 4.570 -0.000 0.000 0.347 71 c C -0.445 173.582 174.090 -0.105 0.000 1.263 71 c CA -1.784 54.523 56.329 -0.036 0.000 1.806 71 c CB 0.212 42.664 42.510 -0.097 0.000 2.405 71 c HN 0.182 nan 8.230 nan 0.000 0.537 72 P HA -0.043 nan 4.420 nan 0.000 0.223 72 P C 0.100 177.410 177.300 0.017 0.000 1.151 72 P CA 1.347 64.433 63.100 -0.024 0.000 0.787 72 P CB -0.030 31.695 31.700 0.040 0.000 0.788 73 H N -1.687 117.409 119.070 0.042 0.000 2.797 73 H HA 0.488 5.044 4.556 -0.000 0.000 0.362 73 H C -0.633 174.719 175.328 0.039 0.000 1.183 73 H CA -1.173 54.895 56.048 0.034 0.000 1.197 73 H CB 1.679 31.459 29.762 0.031 0.000 1.835 73 H HN -0.267 nan 8.280 nan 0.000 0.567 74 K N 1.689 122.236 120.400 0.245 0.000 2.297 74 K HA 0.289 4.609 4.320 -0.000 0.000 0.286 74 K C -1.078 175.657 176.600 0.224 0.000 1.053 74 K CA -0.482 55.901 56.287 0.160 0.000 0.940 74 K CB 0.803 33.366 32.500 0.105 0.000 1.019 74 K HN 0.356 nan 8.250 nan 0.000 0.475 75 V N 3.541 123.544 119.914 0.147 0.000 2.370 75 V HA 0.211 4.331 4.120 -0.000 0.000 0.283 75 V C -0.445 175.711 176.094 0.102 0.000 1.023 75 V CA -0.583 61.804 62.300 0.145 0.000 0.857 75 V CB 1.562 33.456 31.823 0.118 0.000 0.985 75 V HN 0.767 nan 8.190 nan 0.000 0.443 76 S N 3.401 119.159 115.700 0.097 0.000 2.472 76 S HA 0.732 5.202 4.470 -0.000 0.000 0.303 76 S C 0.282 174.930 174.600 0.081 0.000 1.099 76 S CA -0.480 57.766 58.200 0.077 0.000 1.077 76 S CB 1.746 64.986 63.200 0.066 0.000 1.031 76 S HN 1.034 nan 8.310 nan 0.000 0.487 77 A N 1.597 124.459 122.820 0.071 0.000 2.498 77 A HA 0.521 4.841 4.320 -0.000 0.000 0.239 77 A C 1.387 179.021 177.584 0.083 0.000 1.068 77 A CA 0.373 52.455 52.037 0.074 0.000 0.766 77 A CB -0.896 18.136 19.000 0.055 0.000 1.003 77 A HN 1.951 nan 8.150 nan 0.000 0.497 78 G N 1.062 109.926 108.800 0.106 0.000 2.176 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.252 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.252 78 G C 0.147 175.143 174.900 0.159 0.000 1.024 78 G CA 0.266 45.443 45.100 0.129 0.000 0.755 78 G HN 0.832 nan 8.290 nan 0.000 0.507 79 Q N -0.422 119.467 119.800 0.148 0.000 2.780 79 Q HA 0.160 4.500 4.340 -0.000 0.000 0.234 79 Q C 0.589 176.689 176.000 0.165 0.000 1.355 79 Q CA -0.370 55.512 55.803 0.132 0.000 0.919 79 Q CB -0.412 28.376 28.738 0.084 0.000 1.645 79 Q HN 0.617 nan 8.270 nan 0.000 0.568 80 F N 2.432 122.414 119.950 0.053 0.000 2.539 80 F HA -0.077 4.450 4.527 -0.000 0.000 0.393 80 F C 0.146 175.966 175.800 0.033 0.000 1.032 80 F CA 0.228 58.264 58.000 0.060 0.000 1.120 80 F CB 0.301 39.332 39.000 0.050 0.000 1.014 80 F HN 0.278 nan 8.300 nan 0.000 0.546 81 S N 2.354 117.808 115.700 -0.409 0.000 2.588 81 S HA 0.409 4.879 4.470 -0.000 0.000 0.269 81 S C -0.580 173.788 174.600 -0.386 0.000 1.157 81 S CA -0.582 57.360 58.200 -0.430 0.000 0.824 81 S CB 1.374 64.421 63.200 -0.255 0.000 1.126 81 S HN 0.618 nan 8.310 nan 0.000 0.464 82 S N 1.020 116.515 115.700 -0.341 0.000 3.266 82 S HA 0.372 4.842 4.470 -0.000 0.000 0.209 82 S C 0.508 174.930 174.600 -0.297 0.000 1.409 82 S CA -0.694 57.345 58.200 -0.268 0.000 1.179 82 S CB -1.014 62.066 63.200 -0.200 0.000 1.218 82 S HN 0.623 nan 8.310 nan 0.000 0.514 83 L N -0.205 120.752 121.223 -0.443 0.000 2.664 83 L HA 0.299 4.638 4.340 -0.000 0.000 0.233 83 L C 0.612 177.081 176.870 -0.669 0.000 1.113 83 L CA 0.227 54.763 54.840 -0.506 0.000 0.896 83 L CB -0.293 41.453 42.059 -0.521 0.000 1.163 83 L HN 0.479 nan 8.230 nan 0.000 0.497 84 H N -1.345 117.389 119.070 -0.560 0.000 2.568 84 H HA 0.073 4.629 4.556 -0.000 0.000 0.302 84 H C 1.737 176.728 175.328 -0.561 0.000 1.065 84 H CA -0.154 55.398 56.048 -0.826 0.000 1.140 84 H CB 0.584 29.119 29.762 -2.046 0.000 1.474 84 H HN -0.025 nan 8.280 nan 0.000 0.545 85 V N 0.704 120.458 119.914 -0.267 0.000 2.370 85 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 85 V C 1.921 177.973 176.094 -0.071 0.000 1.068 85 V CA 1.984 64.202 62.300 -0.138 0.000 1.061 85 V CB -0.043 31.708 31.823 -0.120 0.000 0.656 85 V HN 0.472 nan 8.190 nan 0.000 0.455 86 R N -0.250 120.205 120.500 -0.074 0.000 2.265 86 R HA 0.211 4.551 4.340 -0.000 0.000 0.194 86 R C 0.398 176.720 176.300 0.036 0.000 0.931 86 R CA 0.105 56.195 56.100 -0.016 0.000 1.032 86 R CB -0.259 30.025 30.300 -0.026 0.000 0.980 86 R HN 0.578 nan 8.270 nan 0.000 0.497 87 D N 0.185 120.607 120.400 0.037 0.000 2.388 87 D HA 0.175 4.815 4.640 -0.000 0.000 0.254 87 D C 0.065 176.599 176.300 0.390 0.000 1.111 87 D CA 0.091 54.201 54.000 0.183 0.000 0.993 87 D CB 1.647 42.572 40.800 0.208 0.000 1.118 87 D HN -0.186 nan 8.370 nan 0.000 0.502 88 T N -0.888 113.958 114.554 0.486 0.000 2.903 88 T HA 0.247 4.597 4.350 -0.000 0.000 0.299 88 T C -1.016 173.808 174.700 0.206 0.000 1.093 88 T CA -0.928 61.421 62.100 0.415 0.000 1.002 88 T CB 1.309 70.299 68.868 0.204 0.000 1.127 88 T HN 0.033 nan 8.240 nan 0.000 0.488 89 K N 3.474 123.784 120.400 -0.149 0.000 2.297 89 K HA 0.488 4.808 4.320 -0.000 0.000 0.286 89 K C 0.038 176.538 176.600 -0.166 0.000 1.053 89 K CA -0.244 55.799 56.287 -0.407 0.000 0.940 89 K CB 0.459 32.584 32.500 -0.624 0.000 1.019 89 K HN 0.674 nan 8.250 nan 0.000 0.475 90 I N -1.551 118.945 120.570 -0.122 0.000 3.074 90 I HA 0.373 4.543 4.170 -0.000 0.000 0.310 90 I C -0.319 175.777 176.117 -0.035 0.000 1.153 90 I CA -1.248 60.035 61.300 -0.029 0.000 0.993 90 I CB 1.903 39.944 38.000 0.070 0.000 1.237 90 I HN 0.328 nan 8.210 nan 0.000 0.443 91 E N 1.612 121.809 120.200 -0.005 0.000 2.384 91 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 91 E C 0.820 177.449 176.600 0.049 0.000 1.012 91 E CA -0.287 56.112 56.400 -0.002 0.000 0.901 91 E CB 1.712 31.415 29.700 0.005 0.000 0.967 91 E HN 0.501 nan 8.360 nan 0.000 0.435 92 V N 3.519 123.446 119.914 0.021 0.000 2.324 92 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 92 V C 2.117 178.300 176.094 0.149 0.000 1.060 92 V CA 2.381 64.722 62.300 0.069 0.000 1.042 92 V CB -0.838 30.987 31.823 0.004 0.000 0.650 92 V HN 0.889 nan 8.190 nan 0.000 0.450 93 A N -0.617 122.253 122.820 0.084 0.000 1.869 93 A HA -0.403 3.917 4.320 -0.000 0.000 0.218 93 A C 2.295 179.930 177.584 0.085 0.000 1.203 93 A CA 2.694 54.775 52.037 0.072 0.000 0.638 93 A CB -0.785 18.238 19.000 0.039 0.000 0.831 93 A HN 0.609 nan 8.150 nan 0.000 0.450 94 Q N -1.902 117.947 119.800 0.082 0.000 2.124 94 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 94 Q C 1.897 177.958 176.000 0.102 0.000 0.977 94 Q CA 1.799 57.645 55.803 0.072 0.000 0.850 94 Q CB -0.251 28.524 28.738 0.062 0.000 0.901 94 Q HN 0.710 nan 8.270 nan 0.000 0.429 95 F N 0.273 120.233 119.950 0.018 0.000 2.069 95 F HA -0.258 4.269 4.527 0.000 0.000 0.298 95 F C 1.932 177.756 175.800 0.041 0.000 1.113 95 F CA 1.658 59.678 58.000 0.034 0.000 1.214 95 F CB -0.450 38.566 39.000 0.027 0.000 0.978 95 F HN -0.107 nan 8.300 nan 0.000 0.474 96 V N 1.072 121.079 119.914 0.155 0.000 2.252 96 V HA -0.392 3.728 4.120 -0.000 0.000 0.249 96 V C 2.516 178.568 176.094 -0.070 0.000 1.056 96 V CA 2.504 64.830 62.300 0.042 0.000 1.022 96 V CB -0.959 30.937 31.823 0.122 0.000 0.641 96 V HN 0.367 nan 8.190 nan 0.000 0.445 97 K N -0.106 120.277 120.400 -0.030 0.000 2.020 97 K HA -0.305 4.015 4.320 -0.000 0.000 0.212 97 K C 1.884 178.435 176.600 -0.081 0.000 1.050 97 K CA 2.510 58.771 56.287 -0.043 0.000 0.929 97 K CB -0.405 32.082 32.500 -0.022 0.000 0.714 97 K HN 0.537 nan 8.250 nan 0.000 0.443 98 D N 0.302 120.642 120.400 -0.099 0.000 2.127 98 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 98 D C 1.810 178.091 176.300 -0.032 0.000 1.000 98 D CA 1.552 55.496 54.000 -0.093 0.000 0.839 98 D CB -0.169 40.598 40.800 -0.055 0.000 0.955 98 D HN 0.118 nan 8.370 nan 0.000 0.446 99 L N 0.330 121.463 121.223 -0.150 0.000 1.997 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 99 L C 2.072 178.920 176.870 -0.038 0.000 1.074 99 L CA 1.609 56.369 54.840 -0.134 0.000 0.763 99 L CB -1.004 40.871 42.059 -0.307 0.000 0.890 99 L HN 0.181 nan 8.230 nan 0.000 0.434 100 L N -0.869 120.318 121.223 -0.060 0.000 1.978 100 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 100 L C 2.432 179.283 176.870 -0.031 0.000 1.075 100 L CA 2.199 57.017 54.840 -0.036 0.000 0.767 100 L CB -1.068 40.968 42.059 -0.038 0.000 0.890 100 L HN 0.427 nan 8.230 nan 0.000 0.434 101 L N -1.011 120.168 121.223 -0.072 0.000 1.990 101 L HA -0.360 3.980 4.340 -0.000 0.000 0.213 101 L C 2.573 179.387 176.870 -0.093 0.000 1.072 101 L CA 2.395 57.168 54.840 -0.111 0.000 0.755 101 L CB -0.692 41.248 42.059 -0.198 0.000 0.889 101 L HN 0.504 nan 8.230 nan 0.000 0.432 102 H N -0.955 118.082 119.070 -0.055 0.000 2.319 102 H HA -0.257 4.299 4.556 0.000 0.000 0.297 102 H C 2.064 177.383 175.328 -0.015 0.000 1.097 102 H CA 2.027 58.043 56.048 -0.053 0.000 1.285 102 H CB -0.062 29.640 29.762 -0.100 0.000 1.368 102 H HN 0.197 nan 8.280 nan 0.000 0.495 103 L N 0.876 122.171 121.223 0.119 0.000 2.017 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 103 L C 2.260 179.240 176.870 0.182 0.000 1.073 103 L CA 1.637 56.555 54.840 0.131 0.000 0.745 103 L CB -0.495 41.607 42.059 0.071 0.000 0.894 103 L HN 0.147 nan 8.230 nan 0.000 0.432 104 K N -0.455 119.999 120.400 0.089 0.000 2.059 104 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 104 K C 2.125 178.819 176.600 0.156 0.000 1.050 104 K CA 1.783 58.118 56.287 0.080 0.000 0.927 104 K CB -0.144 32.365 32.500 0.014 0.000 0.714 104 K HN 0.263 nan 8.250 nan 0.000 0.447 105 K N 0.659 121.122 120.400 0.105 0.000 2.209 105 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 105 K C 1.951 178.609 176.600 0.098 0.000 1.048 105 K CA 0.787 57.120 56.287 0.078 0.000 0.940 105 K CB -0.065 32.450 32.500 0.025 0.000 0.729 105 K HN 0.148 nan 8.250 nan 0.000 0.451 106 L N -0.291 121.018 121.223 0.143 0.000 2.349 106 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 106 L C 1.098 177.857 176.870 -0.185 0.000 1.130 106 L CA 1.079 55.914 54.840 -0.009 0.000 0.791 106 L CB -0.228 41.826 42.059 -0.009 0.000 0.918 106 L HN 0.126 nan 8.230 nan 0.000 0.444 107 F N -0.942 119.016 119.950 0.014 0.000 2.654 107 F HA 0.225 4.752 4.527 -0.000 0.000 0.303 107 F C 0.914 176.718 175.800 0.007 0.000 1.099 107 F CA -0.468 57.541 58.000 0.014 0.000 1.270 107 F CB 0.210 39.220 39.000 0.017 0.000 1.024 107 F HN -0.205 nan 8.300 nan 0.000 0.548 108 R N 1.699 122.273 120.500 0.123 0.000 2.296 108 R HA 0.156 4.496 4.340 -0.000 0.000 0.327 108 R C 0.443 176.761 176.300 0.031 0.000 1.137 108 R CA -0.166 55.976 56.100 0.069 0.000 1.020 108 R CB 0.706 31.034 30.300 0.048 0.000 1.110 108 R HN 0.098 nan 8.270 nan 0.000 0.499 109 E N 0.000 120.218 120.200 0.030 0.000 2.725 109 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 109 E CA 0.000 56.406 56.400 0.009 0.000 0.976 109 E CB 0.000 29.706 29.700 0.010 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440