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 3jw4_1_B DATA FIRST_RESID 7 DATA SEQUENCE LXDTPYSYLI RSIGXKLKTS ADARLAELGL NSQQGRXIGY IYENQESGII DATA SEQUENCE QKDLAQXXXX XXASITSXLQ GLEKKGYIER RIPXXXXXQK NIYVLPKGAA DATA SEQUENCE LVEEFNNIFL EVEESITKGL TKDEQKQLXS ILIKVNRS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.937 176.870 0.112 0.000 1.165 7 L CA 0.000 54.930 54.840 0.150 0.000 0.813 7 L CB 0.000 42.240 42.059 0.302 0.000 0.961 10 T N -0.661 113.901 114.554 0.014 0.000 3.155 10 T HA 0.472 4.820 4.350 -0.003 0.000 0.384 10 T C -2.294 172.442 174.700 0.060 0.000 1.351 10 T CA -1.564 60.559 62.100 0.038 0.000 1.198 10 T CB 2.184 71.093 68.868 0.068 0.000 1.106 10 T HN -0.288 nan 8.240 nan 0.000 0.564 11 P HA -0.079 nan 4.420 nan 0.000 0.215 11 P C 0.870 178.217 177.300 0.078 0.000 1.157 11 P CA 0.944 64.027 63.100 -0.029 0.000 0.863 11 P CB -0.046 31.550 31.700 -0.173 0.000 0.787 12 Y N 0.284 120.626 120.300 0.070 0.000 2.128 12 Y HA -0.144 4.405 4.550 -0.001 0.000 0.284 12 Y C 2.724 178.664 175.900 0.066 0.000 1.154 12 Y CA 1.331 59.468 58.100 0.061 0.000 1.149 12 Y CB -1.527 36.955 38.460 0.035 0.000 0.976 12 Y HN -0.074 nan 8.280 nan 0.000 0.505 13 S N -0.890 114.955 115.700 0.241 0.000 2.368 13 S HA -0.253 4.216 4.470 -0.003 0.000 0.225 13 S C 1.845 176.519 174.600 0.124 0.000 1.030 13 S CA 1.371 59.658 58.200 0.145 0.000 0.999 13 S CB -0.819 62.451 63.200 0.117 0.000 0.844 13 S HN 0.566 nan 8.310 nan 0.000 0.459 14 Y N 2.238 122.567 120.300 0.050 0.000 2.081 14 Y HA -0.202 4.348 4.550 -0.001 0.000 0.280 14 Y C 1.893 177.815 175.900 0.036 0.000 1.163 14 Y CA 1.558 59.677 58.100 0.031 0.000 1.135 14 Y CB -0.449 38.021 38.460 0.017 0.000 0.970 14 Y HN 0.148 nan 8.280 nan 0.000 0.498 15 L N -0.606 120.705 121.223 0.146 0.000 2.056 15 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 15 L C 2.442 179.302 176.870 -0.016 0.000 1.078 15 L CA 1.308 56.188 54.840 0.066 0.000 0.749 15 L CB -0.532 41.628 42.059 0.170 0.000 0.901 15 L HN 0.251 nan 8.230 nan 0.000 0.433 16 I N -0.345 120.239 120.570 0.023 0.000 2.208 16 I HA -0.309 3.860 4.170 -0.003 0.000 0.245 16 I C 2.722 178.808 176.117 -0.051 0.000 1.097 16 I CA 1.455 62.753 61.300 -0.004 0.000 1.363 16 I CB -0.249 37.759 38.000 0.014 0.000 1.051 16 I HN 0.184 nan 8.210 nan 0.000 0.413 17 R N -0.345 120.104 120.500 -0.086 0.000 2.090 17 R HA -0.095 4.243 4.340 -0.003 0.000 0.228 17 R C 2.528 178.733 176.300 -0.160 0.000 1.110 17 R CA 1.359 57.392 56.100 -0.110 0.000 0.973 17 R CB -0.436 29.796 30.300 -0.114 0.000 0.869 17 R HN 0.242 nan 8.270 nan 0.000 0.440 18 S N 0.975 116.512 115.700 -0.271 0.000 2.356 18 S HA -0.113 4.356 4.470 -0.003 0.000 0.223 18 S C 1.943 176.466 174.600 -0.129 0.000 1.032 18 S CA 1.112 59.149 58.200 -0.272 0.000 1.005 18 S CB -0.118 62.823 63.200 -0.432 0.000 0.867 18 S HN 0.185 nan 8.310 nan 0.000 0.449 19 I N 1.530 122.045 120.570 -0.091 0.000 2.142 19 I HA -0.034 4.135 4.170 -0.003 0.000 0.240 19 I C 1.871 177.966 176.117 -0.036 0.000 1.078 19 I CA 0.599 61.873 61.300 -0.042 0.000 1.343 19 I CB -1.157 36.830 38.000 -0.021 0.000 1.046 19 I HN 0.382 nan 8.210 nan 0.000 0.405 23 L N 2.097 123.325 121.223 0.007 0.000 2.017 23 L HA -0.062 4.277 4.340 -0.003 0.000 0.208 23 L C 2.478 179.372 176.870 0.040 0.000 1.073 23 L CA 1.478 56.333 54.840 0.025 0.000 0.745 23 L CB -0.353 41.717 42.059 0.018 0.000 0.894 23 L HN 0.168 nan 8.230 nan 0.000 0.432 24 K N -0.354 120.062 120.400 0.027 0.000 2.147 24 K HA -0.154 4.165 4.320 -0.003 0.000 0.205 24 K C 1.997 178.623 176.600 0.044 0.000 1.049 24 K CA 1.734 58.044 56.287 0.039 0.000 0.936 24 K CB 0.020 32.531 32.500 0.019 0.000 0.722 24 K HN 0.275 nan 8.250 nan 0.000 0.446 25 T N 0.005 114.576 114.554 0.028 0.000 2.732 25 T HA -0.100 4.249 4.350 -0.003 0.000 0.261 25 T C 1.937 176.655 174.700 0.031 0.000 1.040 25 T CA 1.320 63.435 62.100 0.025 0.000 1.145 25 T CB -0.303 68.573 68.868 0.014 0.000 0.866 25 T HN 0.188 nan 8.240 nan 0.000 0.427 26 S N 0.851 116.570 115.700 0.031 0.000 2.378 26 S HA -0.232 4.237 4.470 -0.003 0.000 0.229 26 S C 2.359 176.987 174.600 0.047 0.000 1.052 26 S CA 1.616 59.837 58.200 0.034 0.000 1.084 26 S CB -0.580 62.642 63.200 0.038 0.000 0.950 26 S HN 0.584 nan 8.310 nan 0.000 0.440 27 A N 1.116 123.984 122.820 0.080 0.000 1.872 27 A HA -0.071 4.248 4.320 -0.003 0.000 0.214 27 A C 1.847 179.490 177.584 0.098 0.000 1.187 27 A CA 1.699 53.808 52.037 0.121 0.000 0.614 27 A CB -0.856 18.290 19.000 0.243 0.000 0.826 27 A HN 0.460 nan 8.150 nan 0.000 0.442 28 D N 0.310 120.765 120.400 0.092 0.000 2.149 28 D HA -0.101 4.538 4.640 -0.003 0.000 0.198 28 D C 2.137 178.462 176.300 0.042 0.000 0.990 28 D CA 1.587 55.632 54.000 0.074 0.000 0.839 28 D CB -0.344 40.491 40.800 0.059 0.000 0.948 28 D HN 0.432 nan 8.370 nan 0.000 0.460 29 A N 0.378 123.215 122.820 0.028 0.000 1.897 29 A HA -0.099 4.220 4.320 -0.003 0.000 0.215 29 A C 2.199 179.779 177.584 -0.007 0.000 1.181 29 A CA 1.038 53.082 52.037 0.011 0.000 0.620 29 A CB -0.356 18.649 19.000 0.009 0.000 0.821 29 A HN 0.061 nan 8.150 nan 0.000 0.443 30 R N -0.799 119.694 120.500 -0.013 0.000 2.189 30 R HA 0.064 4.403 4.340 -0.003 0.000 0.223 30 R C 1.757 178.008 176.300 -0.082 0.000 1.092 30 R CA 0.881 56.953 56.100 -0.046 0.000 0.989 30 R CB -0.243 30.028 30.300 -0.049 0.000 0.876 30 R HN 0.542 nan 8.270 nan 0.000 0.457 31 L N -1.080 120.107 121.223 -0.060 0.000 2.168 31 L HA 0.068 4.406 4.340 -0.003 0.000 0.203 31 L C 2.491 179.326 176.870 -0.057 0.000 1.078 31 L CA 0.742 55.529 54.840 -0.089 0.000 0.780 31 L CB -0.369 41.697 42.059 0.011 0.000 0.939 31 L HN 0.148 nan 8.230 nan 0.000 0.451 32 A N 0.041 122.853 122.820 -0.014 0.000 1.978 32 A HA -0.244 4.074 4.320 -0.003 0.000 0.220 32 A C 2.096 179.669 177.584 -0.018 0.000 1.170 32 A CA 1.763 53.799 52.037 -0.002 0.000 0.636 32 A CB -0.406 18.601 19.000 0.010 0.000 0.810 32 A HN 0.326 nan 8.150 nan 0.000 0.448 33 E N -0.199 119.981 120.200 -0.033 0.000 2.153 33 E HA -0.085 4.264 4.350 -0.003 0.000 0.194 33 E C 1.311 177.882 176.600 -0.049 0.000 0.988 33 E CA 0.841 57.219 56.400 -0.037 0.000 0.811 33 E CB -0.221 29.454 29.700 -0.043 0.000 0.746 33 E HN 0.667 nan 8.360 nan 0.000 0.466 34 L N -1.152 120.025 121.223 -0.076 0.000 2.685 34 L HA 0.294 4.633 4.340 -0.003 0.000 0.233 34 L C 1.141 177.978 176.870 -0.055 0.000 1.173 34 L CA 0.136 54.920 54.840 -0.092 0.000 0.961 34 L CB -0.270 41.678 42.059 -0.184 0.000 1.217 34 L HN 0.201 nan 8.230 nan 0.000 0.478 35 G N 1.010 109.797 108.800 -0.021 0.000 2.258 35 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.274 35 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.274 35 G C 0.072 174.995 174.900 0.038 0.000 1.021 35 G CA 0.553 45.661 45.100 0.015 0.000 0.798 35 G HN 0.333 nan 8.290 nan 0.000 0.507 36 L N -0.662 120.570 121.223 0.016 0.000 2.298 36 L HA 0.749 5.088 4.340 -0.003 0.000 0.268 36 L C 0.295 177.247 176.870 0.137 0.000 1.010 36 L CA -0.980 53.912 54.840 0.087 0.000 0.812 36 L CB 1.839 43.876 42.059 -0.037 0.000 1.331 36 L HN 0.446 nan 8.230 nan 0.000 0.450 37 N N -2.960 115.887 118.700 0.244 0.000 2.647 37 N HA 0.253 4.991 4.740 -0.003 0.000 0.266 37 N C 0.012 175.697 175.510 0.291 0.000 1.373 37 N CA -0.322 52.857 53.050 0.214 0.000 0.807 37 N CB 1.302 39.865 38.487 0.127 0.000 1.513 37 N HN 0.445 nan 8.380 nan 0.000 0.505 38 S N -0.887 114.961 115.700 0.247 0.000 2.402 38 S HA -0.275 4.194 4.470 -0.003 0.000 0.229 38 S C 1.603 176.249 174.600 0.075 0.000 1.021 38 S CA 1.283 59.655 58.200 0.287 0.000 0.974 38 S CB -0.527 62.834 63.200 0.267 0.000 0.800 38 S HN 0.745 nan 8.310 nan 0.000 0.484 39 Q N 1.158 120.977 119.800 0.031 0.000 2.079 39 Q HA -0.145 4.194 4.340 -0.003 0.000 0.200 39 Q C 2.321 178.277 176.000 -0.074 0.000 0.974 39 Q CA 1.500 57.286 55.803 -0.030 0.000 0.840 39 Q CB -0.349 28.382 28.738 -0.012 0.000 0.898 39 Q HN 0.729 nan 8.270 nan 0.000 0.430 40 Q N -0.281 119.491 119.800 -0.046 0.000 2.096 40 Q HA -0.140 4.199 4.340 -0.003 0.000 0.204 40 Q C 2.103 177.883 176.000 -0.367 0.000 0.982 40 Q CA 1.341 57.097 55.803 -0.079 0.000 0.850 40 Q CB -0.369 28.417 28.738 0.079 0.000 0.901 40 Q HN 0.601 nan 8.270 nan 0.000 0.422 41 G N 0.798 109.073 108.800 -0.874 0.000 2.421 41 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.216 41 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.216 41 G C 0.771 175.273 174.900 -0.663 0.000 1.171 41 G CA 0.206 44.136 45.100 -1.951 0.000 0.775 41 G HN 0.087 nan 8.290 nan 0.000 0.543 45 G N 1.159 109.968 108.800 0.015 0.000 2.476 45 G HA2 -0.337 3.622 3.960 -0.003 0.000 0.218 45 G HA3 -0.337 3.622 3.960 -0.003 0.000 0.218 45 G C 1.412 176.391 174.900 0.132 0.000 1.164 45 G CA 1.693 46.850 45.100 0.096 0.000 0.768 45 G HN 0.418 nan 8.290 nan 0.000 0.560 46 Y N 1.248 121.552 120.300 0.007 0.000 2.181 46 Y HA -0.063 4.485 4.550 -0.003 0.000 0.288 46 Y C 2.619 178.522 175.900 0.005 0.000 1.146 46 Y CA 1.419 59.517 58.100 -0.004 0.000 1.164 46 Y CB -0.149 38.292 38.460 -0.032 0.000 0.982 46 Y HN 0.204 nan 8.280 nan 0.000 0.515 47 I N -1.258 119.366 120.570 0.090 0.000 2.179 47 I HA -0.338 3.831 4.170 -0.003 0.000 0.242 47 I C 2.123 178.235 176.117 -0.009 0.000 1.088 47 I CA 1.686 62.993 61.300 0.012 0.000 1.357 47 I CB -0.719 37.327 38.000 0.076 0.000 1.051 47 I HN 0.219 nan 8.210 nan 0.000 0.409 48 Y N 2.015 122.284 120.300 -0.052 0.000 2.165 48 Y HA -0.279 4.270 4.550 -0.003 0.000 0.286 48 Y C 2.540 178.396 175.900 -0.073 0.000 1.155 48 Y CA 1.677 59.759 58.100 -0.031 0.000 1.164 48 Y CB -0.243 38.218 38.460 0.003 0.000 0.978 48 Y HN 0.174 nan 8.280 nan 0.000 0.513 49 E N -0.514 119.607 120.200 -0.132 0.000 2.150 49 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 49 E C 1.063 177.485 176.600 -0.297 0.000 0.985 49 E CA 1.136 57.395 56.400 -0.235 0.000 0.814 49 E CB -0.138 29.462 29.700 -0.167 0.000 0.752 49 E HN 0.626 nan 8.360 nan 0.000 0.466 50 N N 0.683 119.163 118.700 -0.366 0.000 2.171 50 N HA -0.023 4.716 4.740 -0.003 0.000 0.212 50 N C 1.679 177.023 175.510 -0.276 0.000 1.184 50 N CA 0.029 52.862 53.050 -0.363 0.000 0.888 50 N CB 0.579 38.711 38.487 -0.592 0.000 1.038 50 N HN 0.308 nan 8.380 nan 0.000 0.517 51 Q N 0.843 120.489 119.800 -0.256 0.000 2.181 51 Q HA -0.080 4.258 4.340 -0.003 0.000 0.205 51 Q C 0.608 176.483 176.000 -0.208 0.000 0.980 51 Q CA 1.149 56.766 55.803 -0.310 0.000 0.862 51 Q CB -0.106 28.474 28.738 -0.264 0.000 0.905 51 Q HN 0.047 nan 8.270 nan 0.000 0.429 52 E N 0.839 120.990 120.200 -0.082 0.000 2.427 52 E HA 0.014 4.362 4.350 -0.003 0.000 0.196 52 E C 1.698 178.284 176.600 -0.024 0.000 1.028 52 E CA 0.521 56.927 56.400 0.010 0.000 0.864 52 E CB 0.135 29.833 29.700 -0.004 0.000 0.813 52 E HN 0.339 nan 8.360 nan 0.000 0.514 53 S N -0.469 115.184 115.700 -0.078 0.000 2.461 53 S HA 0.158 4.626 4.470 -0.003 0.000 0.228 53 S C 0.875 175.438 174.600 -0.061 0.000 1.005 53 S CA 0.702 58.862 58.200 -0.067 0.000 0.942 53 S CB 0.235 63.381 63.200 -0.089 0.000 0.776 53 S HN 0.431 nan 8.310 nan 0.000 0.514 54 G N 1.398 110.136 108.800 -0.103 0.000 3.251 54 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.680 54 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.680 54 G C -0.801 174.032 174.900 -0.111 0.000 1.129 54 G CA -0.831 44.207 45.100 -0.103 0.000 0.994 54 G HN 0.324 nan 8.290 nan 0.000 0.450 55 I N 3.631 124.099 120.570 -0.171 0.000 2.378 55 I HA 0.604 4.772 4.170 -0.003 0.000 0.291 55 I C 1.042 177.121 176.117 -0.063 0.000 0.992 55 I CA -1.152 60.093 61.300 -0.092 0.000 1.154 55 I CB 1.466 39.406 38.000 -0.100 0.000 1.315 55 I HN 0.632 nan 8.210 nan 0.000 0.448 56 I N 2.155 122.715 120.570 -0.016 0.000 2.982 56 I HA 0.405 4.574 4.170 -0.003 0.000 0.312 56 I C 0.984 177.106 176.117 0.009 0.000 1.041 56 I CA -0.697 60.601 61.300 -0.003 0.000 1.053 56 I CB 1.438 39.439 38.000 0.003 0.000 1.248 56 I HN 0.671 nan 8.210 nan 0.000 0.471 57 Q N 1.772 121.578 119.800 0.010 0.000 2.096 57 Q HA -0.206 4.132 4.340 -0.003 0.000 0.204 57 Q C 1.792 177.794 176.000 0.003 0.000 0.982 57 Q CA 2.231 58.040 55.803 0.010 0.000 0.850 57 Q CB 0.059 28.804 28.738 0.011 0.000 0.901 57 Q HN 0.731 nan 8.270 nan 0.000 0.422 58 K N 0.337 120.738 120.400 0.002 0.000 2.059 58 K HA -0.204 4.115 4.320 -0.003 0.000 0.212 58 K C 1.695 178.290 176.600 -0.007 0.000 1.050 58 K CA 1.921 58.206 56.287 -0.003 0.000 0.927 58 K CB -0.041 32.459 32.500 -0.001 0.000 0.714 58 K HN 0.364 nan 8.250 nan 0.000 0.447 59 D N 0.423 120.826 120.400 0.005 0.000 2.178 59 D HA -0.138 4.500 4.640 -0.003 0.000 0.201 59 D C 1.886 178.168 176.300 -0.029 0.000 0.980 59 D CA 0.979 54.986 54.000 0.012 0.000 0.842 59 D CB -0.028 40.812 40.800 0.066 0.000 0.948 59 D HN 0.221 nan 8.370 nan 0.000 0.472 60 L N 0.803 122.011 121.223 -0.025 0.000 2.044 60 L HA -0.054 4.285 4.340 -0.003 0.000 0.205 60 L C 2.701 179.516 176.870 -0.092 0.000 1.075 60 L CA 0.821 55.616 54.840 -0.076 0.000 0.747 60 L CB -0.534 41.513 42.059 -0.021 0.000 0.903 60 L HN -0.054 nan 8.230 nan 0.000 0.435 61 A N -0.209 122.579 122.820 -0.054 0.000 1.896 61 A HA -0.223 4.095 4.320 -0.003 0.000 0.220 61 A C 1.471 179.016 177.584 -0.065 0.000 1.206 61 A CA 1.473 53.480 52.037 -0.050 0.000 0.647 61 A CB -0.611 18.371 19.000 -0.030 0.000 0.828 61 A HN 0.484 nan 8.150 nan 0.000 0.455 70 S N 1.653 117.354 115.700 0.002 0.000 2.498 70 S HA 0.317 4.785 4.470 -0.003 0.000 0.281 70 S C 1.236 175.838 174.600 0.003 0.000 1.265 70 S CA -0.118 58.083 58.200 0.002 0.000 1.071 70 S CB -0.448 62.756 63.200 0.006 0.000 0.894 70 S HN 0.548 nan 8.310 nan 0.000 0.491 71 I N 4.764 125.333 120.570 -0.003 0.000 2.252 71 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 71 I C 2.515 178.637 176.117 0.008 0.000 1.102 71 I CA 1.261 62.560 61.300 -0.002 0.000 1.385 71 I CB -0.440 37.552 38.000 -0.014 0.000 1.064 71 I HN 0.627 nan 8.210 nan 0.000 0.414 72 T N -0.253 114.306 114.554 0.008 0.000 2.684 72 T HA -0.150 4.199 4.350 -0.003 0.000 0.267 72 T C 1.297 176.008 174.700 0.019 0.000 1.036 72 T CA 1.122 63.230 62.100 0.013 0.000 1.148 72 T CB -0.248 68.626 68.868 0.011 0.000 0.863 72 T HN 0.312 nan 8.240 nan 0.000 0.436 76 Q N 0.874 120.701 119.800 0.045 0.000 2.135 76 Q HA -0.119 4.220 4.340 -0.003 0.000 0.204 76 Q C 1.991 178.018 176.000 0.044 0.000 0.981 76 Q CA 1.952 57.779 55.803 0.039 0.000 0.856 76 Q CB -0.128 28.627 28.738 0.029 0.000 0.902 76 Q HN 0.608 nan 8.270 nan 0.000 0.425 77 G N 0.755 109.589 108.800 0.056 0.000 2.414 77 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.215 77 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.215 77 G C 1.376 176.333 174.900 0.096 0.000 1.188 77 G CA 0.473 45.613 45.100 0.067 0.000 0.783 77 G HN 0.185 nan 8.290 nan 0.000 0.537 78 L N 0.273 121.583 121.223 0.146 0.000 2.042 78 L HA -0.101 4.238 4.340 -0.003 0.000 0.210 78 L C 2.775 179.730 176.870 0.142 0.000 1.076 78 L CA 1.688 56.673 54.840 0.242 0.000 0.749 78 L CB -0.387 41.808 42.059 0.227 0.000 0.893 78 L HN 0.381 nan 8.230 nan 0.000 0.432 79 E N 0.724 120.977 120.200 0.087 0.000 2.072 79 E HA -0.279 4.069 4.350 -0.003 0.000 0.191 79 E C 2.210 178.808 176.600 -0.003 0.000 0.985 79 E CA 1.243 57.672 56.400 0.049 0.000 0.801 79 E CB 0.121 29.851 29.700 0.050 0.000 0.750 79 E HN 0.301 nan 8.360 nan 0.000 0.452 80 K N 0.691 121.085 120.400 -0.009 0.000 2.148 80 K HA -0.106 4.213 4.320 -0.003 0.000 0.204 80 K C 1.719 178.261 176.600 -0.097 0.000 1.050 80 K CA 1.239 57.505 56.287 -0.035 0.000 0.942 80 K CB 0.160 32.650 32.500 -0.017 0.000 0.724 80 K HN -0.062 nan 8.250 nan 0.000 0.446 81 K N -0.928 119.375 120.400 -0.163 0.000 2.487 81 K HA 0.068 4.386 4.320 -0.003 0.000 0.192 81 K C 0.501 176.771 176.600 -0.549 0.000 1.027 81 K CA 0.568 56.635 56.287 -0.367 0.000 1.054 81 K CB 0.490 32.709 32.500 -0.467 0.000 0.824 81 K HN 0.440 nan 8.250 nan 0.000 0.510 82 G N 0.689 109.302 108.800 -0.312 0.000 2.132 82 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.228 82 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.228 82 G C 0.245 175.080 174.900 -0.108 0.000 1.000 82 G CA -0.035 44.950 45.100 -0.192 0.000 0.693 82 G HN 0.262 nan 8.290 nan 0.000 0.515 83 Y N -0.137 120.191 120.300 0.046 0.000 2.476 83 Y HA 0.442 4.991 4.550 -0.003 0.000 0.283 83 Y C 1.844 177.786 175.900 0.069 0.000 1.109 83 Y CA 0.430 58.563 58.100 0.055 0.000 1.246 83 Y CB 0.235 38.735 38.460 0.067 0.000 1.068 83 Y HN 0.659 nan 8.280 nan 0.000 0.552 84 I N -1.345 119.354 120.570 0.215 0.000 3.074 84 I HA 0.659 4.828 4.170 -0.003 0.000 0.310 84 I C -0.968 175.227 176.117 0.131 0.000 1.153 84 I CA -1.239 60.164 61.300 0.172 0.000 0.993 84 I CB 2.897 40.992 38.000 0.159 0.000 1.237 84 I HN 0.025 nan 8.210 nan 0.000 0.443 85 E N 2.566 122.853 120.200 0.145 0.000 2.416 85 E HA 0.634 4.982 4.350 -0.003 0.000 0.273 85 E C -1.489 175.204 176.600 0.154 0.000 0.935 85 E CA -1.301 55.173 56.400 0.123 0.000 0.784 85 E CB 2.142 31.904 29.700 0.103 0.000 1.301 85 E HN 0.622 nan 8.360 nan 0.000 0.454 86 R N 1.051 121.625 120.500 0.123 0.000 2.343 86 R HA 0.468 4.807 4.340 -0.003 0.000 0.320 86 R C -0.516 175.863 176.300 0.132 0.000 0.956 86 R CA -0.678 55.501 56.100 0.132 0.000 0.836 86 R CB 1.683 32.033 30.300 0.083 0.000 1.151 86 R HN 0.351 nan 8.270 nan 0.000 0.450 87 R N 3.189 123.805 120.500 0.194 0.000 2.514 87 R HA 0.379 4.717 4.340 -0.003 0.000 0.301 87 R C 0.255 176.626 176.300 0.119 0.000 0.962 87 R CA -0.855 55.322 56.100 0.129 0.000 0.882 87 R CB 1.560 31.908 30.300 0.080 0.000 1.143 87 R HN 0.610 nan 8.270 nan 0.000 0.452 88 I N 1.628 122.237 120.570 0.066 0.000 2.581 88 I HA 0.181 4.349 4.170 -0.003 0.000 0.285 88 I C -1.576 174.574 176.117 0.055 0.000 1.129 88 I CA -1.456 59.876 61.300 0.054 0.000 1.397 88 I CB -0.230 37.789 38.000 0.032 0.000 1.399 88 I HN 0.367 nan 8.210 nan 0.000 0.537 96 K N 2.047 122.469 120.400 0.037 0.000 2.355 96 K HA 0.292 4.610 4.320 -0.003 0.000 0.270 96 K C -0.473 176.160 176.600 0.054 0.000 1.003 96 K CA -0.022 56.298 56.287 0.056 0.000 0.957 96 K CB 0.472 33.007 32.500 0.058 0.000 0.939 96 K HN 0.540 nan 8.250 nan 0.000 0.482 97 N N 1.473 120.227 118.700 0.090 0.000 2.487 97 N HA 0.306 5.044 4.740 -0.003 0.000 0.292 97 N C -0.743 174.770 175.510 0.006 0.000 1.108 97 N CA -0.592 52.468 53.050 0.017 0.000 0.956 97 N CB 1.129 39.639 38.487 0.039 0.000 1.176 97 N HN 0.286 nan 8.380 nan 0.000 0.484 98 I N 2.440 122.916 120.570 -0.158 0.000 2.331 98 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 98 I C -0.922 175.020 176.117 -0.291 0.000 0.998 98 I CA -0.407 60.844 61.300 -0.082 0.000 1.267 98 I CB 0.400 38.382 38.000 -0.030 0.000 1.386 98 I HN 0.398 nan 8.210 nan 0.000 0.476 99 Y N 4.091 124.425 120.300 0.057 0.000 2.536 99 Y HA 0.481 5.030 4.550 -0.003 0.000 0.347 99 Y C -0.038 175.920 175.900 0.097 0.000 1.000 99 Y CA -1.008 57.132 58.100 0.067 0.000 1.051 99 Y CB 1.737 40.229 38.460 0.053 0.000 1.259 99 Y HN 0.128 nan 8.280 nan 0.000 0.468 100 V N 4.044 124.133 119.914 0.291 0.000 2.614 100 V HA 0.171 4.290 4.120 -0.003 0.000 0.291 100 V C 0.226 176.456 176.094 0.226 0.000 1.049 100 V CA -0.506 61.942 62.300 0.247 0.000 1.038 100 V CB 0.652 32.639 31.823 0.274 0.000 0.980 100 V HN 0.555 nan 8.190 nan 0.000 0.481 101 L N 6.019 127.351 121.223 0.181 0.000 2.454 101 L HA 0.316 4.654 4.340 -0.003 0.000 0.256 101 L C -1.253 175.690 176.870 0.122 0.000 1.136 101 L CA -1.536 53.387 54.840 0.137 0.000 0.804 101 L CB 0.854 42.981 42.059 0.115 0.000 1.181 101 L HN 0.412 nan 8.230 nan 0.000 0.469 102 P HA -0.195 nan 4.420 nan 0.000 0.216 102 P C 1.251 178.592 177.300 0.068 0.000 1.153 102 P CA 1.273 64.415 63.100 0.070 0.000 0.858 102 P CB 0.123 31.855 31.700 0.054 0.000 0.789 103 K N -0.399 120.061 120.400 0.100 0.000 2.103 103 K HA -0.116 4.203 4.320 -0.003 0.000 0.207 103 K C 2.129 178.855 176.600 0.210 0.000 1.048 103 K CA 1.813 58.191 56.287 0.151 0.000 0.930 103 K CB -0.914 31.686 32.500 0.167 0.000 0.716 103 K HN 0.107 nan 8.250 nan 0.000 0.444 104 G N 0.098 109.032 108.800 0.222 0.000 2.403 104 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.216 104 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.216 104 G C 1.542 176.406 174.900 -0.061 0.000 1.154 104 G CA 0.667 45.837 45.100 0.117 0.000 0.784 104 G HN 0.407 nan 8.290 nan 0.000 0.538 105 A N 1.380 124.145 122.820 -0.092 0.000 1.902 105 A HA 0.224 4.542 4.320 -0.003 0.000 0.217 105 A C 2.814 180.256 177.584 -0.238 0.000 1.181 105 A CA 2.288 54.131 52.037 -0.324 0.000 0.623 105 A CB -0.837 18.031 19.000 -0.219 0.000 0.818 105 A HN 0.757 nan 8.150 nan 0.000 0.443 106 A N -0.603 122.153 122.820 -0.105 0.000 1.908 106 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 106 A C 2.168 179.689 177.584 -0.104 0.000 1.181 106 A CA 1.765 53.754 52.037 -0.080 0.000 0.627 106 A CB -0.620 18.363 19.000 -0.029 0.000 0.818 106 A HN 0.673 nan 8.150 nan 0.000 0.445 107 L N -0.373 120.778 121.223 -0.119 0.000 2.093 107 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 107 L C 2.380 179.220 176.870 -0.049 0.000 1.085 107 L CA 1.519 56.253 54.840 -0.176 0.000 0.755 107 L CB -0.317 41.536 42.059 -0.344 0.000 0.904 107 L HN 0.148 nan 8.230 nan 0.000 0.435 108 V N -0.149 119.743 119.914 -0.037 0.000 2.324 108 V HA -0.355 3.763 4.120 -0.003 0.000 0.250 108 V C 2.598 178.703 176.094 0.019 0.000 1.060 108 V CA 2.254 64.567 62.300 0.021 0.000 1.042 108 V CB -0.543 31.156 31.823 -0.207 0.000 0.650 108 V HN 0.599 nan 8.190 nan 0.000 0.450 109 E N -0.552 119.606 120.200 -0.070 0.000 2.072 109 E HA -0.209 4.140 4.350 -0.003 0.000 0.191 109 E C 2.264 178.830 176.600 -0.056 0.000 0.985 109 E CA 1.084 57.455 56.400 -0.049 0.000 0.801 109 E CB 0.022 29.685 29.700 -0.062 0.000 0.750 109 E HN 0.600 nan 8.360 nan 0.000 0.452 110 E N 0.045 120.179 120.200 -0.110 0.000 2.077 110 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 110 E C 1.953 178.412 176.600 -0.236 0.000 0.989 110 E CA 0.738 57.030 56.400 -0.179 0.000 0.800 110 E CB -0.343 29.212 29.700 -0.242 0.000 0.746 110 E HN 0.279 nan 8.360 nan 0.000 0.452 111 F N 2.333 122.127 119.950 -0.260 0.000 2.043 111 F HA -0.240 4.285 4.527 -0.003 0.000 0.297 111 F C 2.255 177.755 175.800 -0.500 0.000 1.121 111 F CA 1.559 59.295 58.000 -0.439 0.000 1.199 111 F CB -0.783 38.044 39.000 -0.290 0.000 0.968 111 F HN 0.026 nan 8.300 nan 0.000 0.478 112 N N 0.406 119.135 118.700 0.048 0.000 2.094 112 N HA -0.197 4.542 4.740 -0.003 0.000 0.191 112 N C 1.456 176.995 175.510 0.048 0.000 1.023 112 N CA 1.475 54.599 53.050 0.124 0.000 0.857 112 N CB -0.776 37.790 38.487 0.132 0.000 1.013 112 N HN 0.285 nan 8.380 nan 0.000 0.426 113 N N 0.828 119.513 118.700 -0.026 0.000 2.166 113 N HA -0.049 4.690 4.740 -0.003 0.000 0.186 113 N C 1.880 177.360 175.510 -0.049 0.000 1.019 113 N CA 0.544 53.577 53.050 -0.028 0.000 0.856 113 N CB -0.253 38.206 38.487 -0.047 0.000 0.993 113 N HN 0.351 nan 8.380 nan 0.000 0.426 114 I N 0.279 120.759 120.570 -0.150 0.000 2.179 114 I HA -0.245 3.923 4.170 -0.003 0.000 0.242 114 I C 1.630 177.732 176.117 -0.024 0.000 1.088 114 I CA 1.043 62.249 61.300 -0.157 0.000 1.357 114 I CB -0.316 37.506 38.000 -0.297 0.000 1.051 114 I HN -0.065 nan 8.210 nan 0.000 0.409 115 F N 0.324 120.308 119.950 0.057 0.000 2.171 115 F HA -0.195 4.330 4.527 -0.003 0.000 0.300 115 F C 2.266 178.084 175.800 0.030 0.000 1.090 115 F CA 1.043 59.072 58.000 0.047 0.000 1.293 115 F CB -1.061 37.972 39.000 0.054 0.000 1.013 115 F HN 0.015 nan 8.300 nan 0.000 0.486 116 L N 0.138 121.480 121.223 0.197 0.000 2.093 116 L HA -0.123 4.216 4.340 -0.003 0.000 0.208 116 L C 2.213 179.130 176.870 0.078 0.000 1.085 116 L CA 1.624 56.534 54.840 0.117 0.000 0.755 116 L CB -0.604 41.505 42.059 0.084 0.000 0.904 116 L HN 0.097 nan 8.230 nan 0.000 0.435 117 E N -1.209 119.028 120.200 0.061 0.000 2.106 117 E HA -0.169 4.180 4.350 -0.003 0.000 0.192 117 E C 2.188 178.819 176.600 0.052 0.000 0.984 117 E CA 1.360 57.785 56.400 0.041 0.000 0.806 117 E CB -0.191 29.520 29.700 0.019 0.000 0.750 117 E HN 0.365 nan 8.360 nan 0.000 0.458 118 V N 1.580 121.541 119.914 0.079 0.000 2.343 118 V HA -0.256 3.862 4.120 -0.003 0.000 0.247 118 V C 2.417 178.551 176.094 0.066 0.000 1.051 118 V CA 2.101 64.450 62.300 0.081 0.000 1.036 118 V CB -0.462 31.436 31.823 0.125 0.000 0.654 118 V HN 0.218 nan 8.190 nan 0.000 0.451 119 E N 0.818 121.063 120.200 0.075 0.000 2.085 119 E HA -0.265 4.084 4.350 -0.003 0.000 0.194 119 E C 2.070 178.692 176.600 0.037 0.000 0.994 119 E CA 1.918 58.348 56.400 0.051 0.000 0.801 119 E CB -0.267 29.466 29.700 0.055 0.000 0.743 119 E HN 0.668 nan 8.360 nan 0.000 0.453 120 E N -0.434 119.789 120.200 0.038 0.000 2.268 120 E HA -0.132 4.216 4.350 -0.003 0.000 0.195 120 E C 1.954 178.569 176.600 0.024 0.000 0.995 120 E CA 1.023 57.440 56.400 0.029 0.000 0.836 120 E CB -0.072 29.644 29.700 0.027 0.000 0.763 120 E HN 0.399 nan 8.360 nan 0.000 0.491 121 S N 0.390 116.107 115.700 0.027 0.000 2.447 121 S HA -0.099 4.370 4.470 -0.003 0.000 0.233 121 S C 1.939 176.551 174.600 0.020 0.000 1.006 121 S CA 0.461 58.675 58.200 0.023 0.000 0.957 121 S CB -0.327 62.887 63.200 0.024 0.000 0.773 121 S HN 0.192 nan 8.310 nan 0.000 0.507 122 I N 2.470 123.052 120.570 0.021 0.000 2.226 122 I HA -0.134 4.035 4.170 -0.003 0.000 0.245 122 I C 2.655 178.782 176.117 0.016 0.000 1.100 122 I CA 1.660 62.970 61.300 0.017 0.000 1.374 122 I CB -0.689 37.320 38.000 0.014 0.000 1.057 122 I HN 0.545 nan 8.210 nan 0.000 0.413 123 T N -2.980 111.583 114.554 0.016 0.000 3.086 123 T HA 0.139 4.487 4.350 -0.003 0.000 0.250 123 T C 1.545 176.253 174.700 0.015 0.000 1.074 123 T CA -0.198 61.910 62.100 0.015 0.000 0.988 123 T CB 0.047 68.923 68.868 0.014 0.000 0.988 123 T HN 0.174 nan 8.240 nan 0.000 0.530 124 K N 1.315 121.725 120.400 0.015 0.000 2.044 124 K HA -0.041 4.277 4.320 -0.003 0.000 0.210 124 K C 2.219 178.827 176.600 0.013 0.000 1.049 124 K CA 1.593 57.888 56.287 0.014 0.000 0.927 124 K CB -0.467 32.041 32.500 0.014 0.000 0.713 124 K HN 0.491 nan 8.250 nan 0.000 0.443 125 G N 0.295 109.104 108.800 0.015 0.000 3.181 125 G HA2 0.140 4.098 3.960 -0.003 0.000 0.219 125 G HA3 0.140 4.098 3.960 -0.003 0.000 0.219 125 G C 0.111 175.020 174.900 0.015 0.000 1.182 125 G CA -0.175 44.934 45.100 0.015 0.000 0.791 125 G HN -0.003 nan 8.290 nan 0.000 0.537 126 L N 1.487 122.719 121.223 0.014 0.000 2.334 126 L HA 0.387 4.726 4.340 -0.003 0.000 0.276 126 L C 0.866 177.743 176.870 0.012 0.000 1.014 126 L CA -1.018 53.831 54.840 0.014 0.000 0.815 126 L CB 1.885 43.953 42.059 0.014 0.000 1.268 126 L HN 0.091 nan 8.230 nan 0.000 0.428 127 T N -1.564 112.997 114.554 0.011 0.000 2.855 127 T HA 0.073 4.422 4.350 -0.003 0.000 0.314 127 T C 0.996 175.702 174.700 0.009 0.000 1.077 127 T CA -0.373 61.733 62.100 0.010 0.000 1.095 127 T CB 0.960 69.833 68.868 0.010 0.000 0.987 127 T HN 0.588 nan 8.240 nan 0.000 0.546 128 K N 0.402 120.807 120.400 0.008 0.000 2.113 128 K HA -0.171 4.147 4.320 -0.003 0.000 0.208 128 K C 1.966 178.570 176.600 0.007 0.000 1.047 128 K CA 1.927 58.218 56.287 0.008 0.000 0.928 128 K CB -0.273 32.231 32.500 0.007 0.000 0.716 128 K HN 0.761 nan 8.250 nan 0.000 0.446 129 D N 0.562 120.966 120.400 0.007 0.000 2.117 129 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 129 D C 1.505 177.809 176.300 0.008 0.000 0.982 129 D CA 1.208 55.212 54.000 0.007 0.000 0.828 129 D CB 0.193 40.997 40.800 0.007 0.000 0.967 129 D HN 0.190 nan 8.370 nan 0.000 0.464 130 E N -0.318 119.888 120.200 0.010 0.000 2.110 130 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 130 E C 2.257 178.863 176.600 0.009 0.000 0.988 130 E CA 0.866 57.273 56.400 0.011 0.000 0.804 130 E CB -0.019 29.689 29.700 0.014 0.000 0.745 130 E HN 0.454 nan 8.360 nan 0.000 0.458 131 Q N 0.473 120.278 119.800 0.009 0.000 2.084 131 Q HA -0.173 4.166 4.340 -0.003 0.000 0.202 131 Q C 2.082 178.084 176.000 0.004 0.000 0.978 131 Q CA 1.146 56.953 55.803 0.007 0.000 0.844 131 Q CB -0.056 28.687 28.738 0.008 0.000 0.898 131 Q HN 0.083 nan 8.270 nan 0.000 0.426 132 K N 0.668 121.070 120.400 0.004 0.000 2.057 132 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 132 K C 2.096 178.696 176.600 -0.000 0.000 1.050 132 K CA 1.197 57.486 56.287 0.002 0.000 0.935 132 K CB 0.157 32.658 32.500 0.003 0.000 0.715 132 K HN 0.180 nan 8.250 nan 0.000 0.439 133 Q N 0.420 120.221 119.800 0.002 0.000 2.084 133 Q HA -0.135 4.203 4.340 -0.003 0.000 0.202 133 Q C 0.950 176.948 176.000 -0.004 0.000 0.978 133 Q CA 0.679 56.482 55.803 0.000 0.000 0.844 133 Q CB -0.177 28.564 28.738 0.005 0.000 0.898 133 Q HN 0.167 nan 8.270 nan 0.000 0.426 137 I N 2.734 123.287 120.570 -0.028 0.000 2.202 137 I HA -0.064 4.105 4.170 -0.003 0.000 0.242 137 I C 2.132 178.217 176.117 -0.054 0.000 1.091 137 I CA 1.353 62.628 61.300 -0.043 0.000 1.368 137 I CB -0.266 37.706 38.000 -0.046 0.000 1.058 137 I HN 0.340 nan 8.210 nan 0.000 0.410 138 L N 0.321 121.516 121.223 -0.047 0.000 2.083 138 L HA -0.202 4.137 4.340 -0.003 0.000 0.209 138 L C 2.499 179.343 176.870 -0.043 0.000 1.083 138 L CA 1.316 56.126 54.840 -0.050 0.000 0.752 138 L CB -0.424 41.611 42.059 -0.039 0.000 0.899 138 L HN 0.227 nan 8.230 nan 0.000 0.433 139 I N -0.134 120.416 120.570 -0.034 0.000 2.179 139 I HA -0.316 3.853 4.170 -0.003 0.000 0.242 139 I C 2.539 178.637 176.117 -0.033 0.000 1.088 139 I CA 1.479 62.761 61.300 -0.030 0.000 1.357 139 I CB -0.258 37.728 38.000 -0.023 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.409 140 K N 0.241 120.619 120.400 -0.036 0.000 2.057 140 K HA -0.121 4.198 4.320 -0.003 0.000 0.207 140 K C 2.080 178.652 176.600 -0.046 0.000 1.049 140 K CA 1.241 57.505 56.287 -0.037 0.000 0.931 140 K CB -0.230 32.248 32.500 -0.037 0.000 0.714 140 K HN 0.141 nan 8.250 nan 0.000 0.440 141 V N 1.933 121.810 119.914 -0.061 0.000 2.295 141 V HA -0.272 3.847 4.120 -0.003 0.000 0.246 141 V C 2.089 178.151 176.094 -0.054 0.000 1.049 141 V CA 2.078 64.334 62.300 -0.073 0.000 1.024 141 V CB -0.663 31.097 31.823 -0.104 0.000 0.648 141 V HN 0.392 nan 8.190 nan 0.000 0.447 142 N N 0.203 118.875 118.700 -0.048 0.000 2.120 142 N HA -0.179 4.559 4.740 -0.003 0.000 0.188 142 N C 1.971 177.462 175.510 -0.032 0.000 1.024 142 N CA 1.506 54.533 53.050 -0.039 0.000 0.852 142 N CB -0.191 38.274 38.487 -0.037 0.000 1.003 142 N HN 0.330 nan 8.380 nan 0.000 0.424 143 R N 0.208 120.690 120.500 -0.030 0.000 2.096 143 R HA -0.043 4.296 4.340 -0.003 0.000 0.235 143 R C 1.146 177.432 176.300 -0.024 0.000 1.127 143 R CA 1.057 57.142 56.100 -0.025 0.000 0.968 143 R CB -0.546 29.741 30.300 -0.023 0.000 0.861 143 R HN 0.380 nan 8.270 nan 0.000 0.440 144 S N 0.000 115.684 115.700 -0.027 0.000 2.498 144 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 144 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 144 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517