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 3gsd_1_K DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.900 175.900 0.001 0.000 1.272 15 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 15 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 16 S N 1.308 117.094 115.700 0.143 0.000 2.546 16 S HA 0.722 5.193 4.470 0.001 0.000 0.274 16 S C -1.621 173.019 174.600 0.067 0.000 1.121 16 S CA -0.383 57.871 58.200 0.091 0.000 0.887 16 S CB 1.193 64.446 63.200 0.089 0.000 1.094 16 S HN 0.428 nan 8.310 nan 0.000 0.474 17 N N 1.565 120.300 118.700 0.058 0.000 2.825 17 N HA 0.638 5.379 4.740 0.001 0.000 0.253 17 N C -0.726 174.821 175.510 0.061 0.000 1.426 17 N CA -0.555 52.528 53.050 0.055 0.000 0.851 17 N CB 0.891 39.406 38.487 0.046 0.000 1.470 17 N HN 0.696 nan 8.380 nan 0.000 0.517 18 A N -0.058 122.803 122.820 0.069 0.000 2.406 18 A HA 0.577 4.898 4.320 0.001 0.000 0.243 18 A C 0.454 178.086 177.584 0.081 0.000 1.082 18 A CA -0.296 51.790 52.037 0.082 0.000 0.786 18 A CB -0.478 18.590 19.000 0.114 0.000 1.029 18 A HN 0.800 nan 8.150 nan 0.000 0.495 19 I N -2.162 118.461 120.570 0.089 0.000 2.994 19 I HA 0.745 4.916 4.170 0.001 0.000 0.306 19 I C -1.269 174.913 176.117 0.108 0.000 1.195 19 I CA -1.143 60.209 61.300 0.087 0.000 1.001 19 I CB 2.293 40.338 38.000 0.076 0.000 1.244 19 I HN 0.257 nan 8.210 nan 0.000 0.437 20 V N 4.144 124.121 119.914 0.106 0.000 2.409 20 V HA 0.376 4.497 4.120 0.001 0.000 0.290 20 V C -0.173 176.000 176.094 0.132 0.000 1.017 20 V CA -0.604 61.772 62.300 0.126 0.000 0.841 20 V CB 1.670 33.557 31.823 0.106 0.000 1.003 20 V HN 0.547 nan 8.190 nan 0.000 0.426 21 V N 6.429 126.453 119.914 0.184 0.000 2.407 21 V HA 0.427 4.548 4.120 0.001 0.000 0.278 21 V C 0.110 176.350 176.094 0.244 0.000 1.037 21 V CA -0.453 61.955 62.300 0.180 0.000 0.900 21 V CB 1.471 33.376 31.823 0.137 0.000 0.983 21 V HN 0.620 nan 8.190 nan 0.000 0.459 22 L N 4.641 125.964 121.223 0.168 0.000 2.326 22 L HA 0.638 4.978 4.340 0.001 0.000 0.278 22 L C -0.108 176.871 176.870 0.182 0.000 1.092 22 L CA -0.011 54.927 54.840 0.164 0.000 0.810 22 L CB 1.327 43.449 42.059 0.105 0.000 1.153 22 L HN 0.772 nan 8.230 nan 0.000 0.439 23 C N 1.986 121.421 119.300 0.224 0.000 3.239 23 C HA 0.747 5.208 4.460 0.001 0.000 0.329 23 C C -0.112 175.011 174.990 0.221 0.000 1.252 23 C CA -0.230 58.929 59.018 0.235 0.000 1.323 23 C CB 1.844 29.815 27.740 0.385 0.000 1.663 23 C HN 0.958 nan 8.230 nan 0.000 0.487 24 T N 1.712 116.400 114.554 0.224 0.000 2.916 24 T HA 0.913 5.264 4.350 0.001 0.000 0.292 24 T C -0.493 174.365 174.700 0.263 0.000 1.055 24 T CA -0.131 62.099 62.100 0.216 0.000 1.009 24 T CB 1.808 70.790 68.868 0.191 0.000 1.118 24 T HN 1.906 nan 8.240 nan 0.000 0.497 25 A N 1.992 124.883 122.820 0.119 0.000 2.515 25 A HA 0.848 5.168 4.320 0.001 0.000 0.296 25 A C -2.242 175.322 177.584 -0.033 0.000 1.094 25 A CA -2.005 49.967 52.037 -0.108 0.000 0.718 25 A CB 1.379 20.281 19.000 -0.163 0.000 1.307 25 A HN 0.595 nan 8.150 nan 0.000 0.408 26 P HA 0.021 nan 4.420 nan 0.000 0.221 26 P C -0.312 177.022 177.300 0.056 0.000 1.150 26 P CA 1.588 64.736 63.100 0.080 0.000 0.800 26 P CB -0.110 31.641 31.700 0.085 0.000 0.787 27 D N -3.094 117.300 120.400 -0.009 0.000 2.665 27 D HA 0.118 4.759 4.640 0.001 0.000 0.287 27 D C 0.596 176.878 176.300 -0.030 0.000 1.266 27 D CA -0.816 53.182 54.000 -0.004 0.000 0.830 27 D CB 0.249 41.048 40.800 -0.002 0.000 1.356 27 D HN -0.260 nan 8.370 nan 0.000 0.437 28 E N -0.227 119.957 120.200 -0.027 0.000 2.110 28 E HA -0.138 4.213 4.350 0.001 0.000 0.193 28 E C 1.902 178.479 176.600 -0.039 0.000 0.988 28 E CA 1.299 57.679 56.400 -0.034 0.000 0.804 28 E CB -0.165 29.515 29.700 -0.033 0.000 0.745 28 E HN 0.507 nan 8.360 nan 0.000 0.458 29 A N 1.665 124.464 122.820 -0.036 0.000 1.865 29 A HA -0.236 4.084 4.320 0.001 0.000 0.217 29 A C 2.394 179.950 177.584 -0.046 0.000 1.191 29 A CA 2.214 54.230 52.037 -0.034 0.000 0.623 29 A CB -0.748 18.236 19.000 -0.027 0.000 0.826 29 A HN 0.348 nan 8.150 nan 0.000 0.444 30 S N -0.008 115.651 115.700 -0.069 0.000 2.402 30 S HA 0.104 4.574 4.470 0.001 0.000 0.229 30 S C 2.067 176.601 174.600 -0.110 0.000 1.021 30 S CA 1.262 59.399 58.200 -0.106 0.000 0.974 30 S CB -0.611 62.487 63.200 -0.170 0.000 0.800 30 S HN 0.894 nan 8.310 nan 0.000 0.484 31 A N 1.700 124.465 122.820 -0.092 0.000 1.898 31 A HA -0.084 4.237 4.320 0.001 0.000 0.216 31 A C 2.339 179.898 177.584 -0.042 0.000 1.181 31 A CA 1.469 53.465 52.037 -0.068 0.000 0.620 31 A CB -0.780 18.185 19.000 -0.058 0.000 0.819 31 A HN 0.644 nan 8.150 nan 0.000 0.442 32 Q N -0.381 119.395 119.800 -0.040 0.000 2.079 32 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 32 Q C 1.859 177.853 176.000 -0.010 0.000 0.974 32 Q CA 1.357 57.143 55.803 -0.028 0.000 0.840 32 Q CB -0.193 28.529 28.738 -0.027 0.000 0.898 32 Q HN 0.600 nan 8.270 nan 0.000 0.430 33 N N 0.749 119.442 118.700 -0.011 0.000 2.120 33 N HA -0.151 4.590 4.740 0.001 0.000 0.188 33 N C 1.680 177.213 175.510 0.038 0.000 1.024 33 N CA 0.837 53.891 53.050 0.007 0.000 0.852 33 N CB -0.292 38.194 38.487 -0.002 0.000 1.003 33 N HN 0.140 nan 8.380 nan 0.000 0.424 34 L N 0.983 122.233 121.223 0.044 0.000 2.056 34 L HA 0.015 4.356 4.340 0.001 0.000 0.207 34 L C 2.049 179.027 176.870 0.179 0.000 1.078 34 L CA 1.566 56.481 54.840 0.126 0.000 0.749 34 L CB -0.977 41.157 42.059 0.125 0.000 0.901 34 L HN 0.124 nan 8.230 nan 0.000 0.433 35 A N -0.262 122.629 122.820 0.119 0.000 1.877 35 A HA -0.128 4.193 4.320 0.001 0.000 0.216 35 A C 2.481 180.102 177.584 0.061 0.000 1.186 35 A CA 2.035 54.127 52.037 0.092 0.000 0.620 35 A CB -1.325 17.650 19.000 -0.041 0.000 0.822 35 A HN 0.590 nan 8.150 nan 0.000 0.443 36 A N -0.771 122.066 122.820 0.028 0.000 1.908 36 A HA -0.254 4.066 4.320 0.001 0.000 0.218 36 A C 2.146 179.724 177.584 -0.009 0.000 1.181 36 A CA 1.829 53.870 52.037 0.007 0.000 0.627 36 A CB -0.630 18.373 19.000 0.004 0.000 0.818 36 A HN 0.683 nan 8.150 nan 0.000 0.445 37 Q N -0.695 119.111 119.800 0.009 0.000 2.050 37 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 37 Q C 2.189 178.064 176.000 -0.208 0.000 0.980 37 Q CA 1.621 57.401 55.803 -0.038 0.000 0.840 37 Q CB -0.389 28.399 28.738 0.085 0.000 0.898 37 Q HN 0.477 nan 8.270 nan 0.000 0.424 38 V N 1.236 121.069 119.914 -0.137 0.000 2.332 38 V HA -0.272 3.849 4.120 0.001 0.000 0.248 38 V C 2.187 178.177 176.094 -0.173 0.000 1.055 38 V CA 1.635 63.797 62.300 -0.229 0.000 1.038 38 V CB -0.458 31.413 31.823 0.079 0.000 0.651 38 V HN 0.329 nan 8.190 nan 0.000 0.450 39 L N 0.082 121.262 121.223 -0.072 0.000 2.093 39 L HA -0.031 4.309 4.340 0.001 0.000 0.208 39 L C 2.608 179.417 176.870 -0.102 0.000 1.085 39 L CA 1.555 56.354 54.840 -0.069 0.000 0.755 39 L CB -1.020 41.025 42.059 -0.023 0.000 0.904 39 L HN 0.451 nan 8.230 nan 0.000 0.435 40 G N -0.673 108.062 108.800 -0.108 0.000 2.422 40 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 40 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 40 G C 1.416 176.233 174.900 -0.139 0.000 1.146 40 G CA 0.292 45.331 45.100 -0.102 0.000 0.769 40 G HN 0.276 nan 8.290 nan 0.000 0.547 41 E N 0.471 120.536 120.200 -0.225 0.000 2.478 41 E HA -0.001 4.350 4.350 0.001 0.000 0.198 41 E C 0.543 177.030 176.600 -0.188 0.000 1.046 41 E CA 0.244 56.494 56.400 -0.249 0.000 0.870 41 E CB -0.037 29.372 29.700 -0.485 0.000 0.818 41 E HN 0.462 nan 8.360 nan 0.000 0.527 42 K N -0.113 120.180 120.400 -0.179 0.000 3.117 42 K HA -0.176 4.144 4.320 0.001 0.000 0.269 42 K C 0.637 177.106 176.600 -0.218 0.000 1.098 42 K CA 0.191 56.368 56.287 -0.184 0.000 0.785 42 K CB -1.761 30.643 32.500 -0.160 0.000 1.242 42 K HN 0.156 nan 8.250 nan 0.000 0.491 43 L N -0.890 120.219 121.223 -0.190 0.000 2.640 43 L HA 0.300 4.640 4.340 0.001 0.000 0.230 43 L C 0.731 177.536 176.870 -0.109 0.000 1.123 43 L CA 0.156 54.911 54.840 -0.143 0.000 0.900 43 L CB 0.486 42.467 42.059 -0.131 0.000 1.146 43 L HN 0.359 nan 8.230 nan 0.000 0.484 44 A N -1.008 121.753 122.820 -0.100 0.000 2.587 44 A HA 0.757 5.078 4.320 0.001 0.000 0.293 44 A C 0.211 177.728 177.584 -0.110 0.000 1.087 44 A CA 0.143 52.164 52.037 -0.026 0.000 0.692 44 A CB 1.345 20.458 19.000 0.188 0.000 1.291 44 A HN -0.025 nan 8.150 nan 0.000 0.407 45 A N -0.469 122.272 122.820 -0.132 0.000 1.956 45 A HA 0.453 4.774 4.320 0.001 0.000 0.212 45 A C 0.874 178.459 177.584 0.002 0.000 1.188 45 A CA 1.227 53.105 52.037 -0.265 0.000 0.675 45 A CB -0.486 18.202 19.000 -0.521 0.000 0.845 45 A HN 1.899 nan 8.150 nan 0.000 0.455 46 C N -0.577 118.796 119.300 0.121 0.000 2.782 46 C HA 0.629 5.090 4.460 0.001 0.000 0.328 46 C C -1.549 173.484 174.990 0.071 0.000 1.145 46 C CA -0.622 58.507 59.018 0.184 0.000 1.358 46 C CB 0.986 28.926 27.740 0.332 0.000 1.841 46 C HN 0.273 nan 8.230 nan 0.000 0.477 47 V N 5.426 125.326 119.914 -0.023 0.000 2.407 47 V HA 0.517 4.637 4.120 0.001 0.000 0.291 47 V C 0.235 176.225 176.094 -0.173 0.000 1.018 47 V CA -0.113 62.057 62.300 -0.218 0.000 0.842 47 V CB 1.822 33.420 31.823 -0.375 0.000 0.996 47 V HN 0.943 nan 8.190 nan 0.000 0.426 48 T N 6.527 120.978 114.554 -0.171 0.000 2.795 48 T HA 0.671 5.022 4.350 0.001 0.000 0.282 48 T C -0.549 174.071 174.700 -0.134 0.000 0.980 48 T CA -0.345 61.690 62.100 -0.109 0.000 1.012 48 T CB 1.107 69.943 68.868 -0.053 0.000 0.936 48 T HN 0.214 nan 8.240 nan 0.000 0.457 49 L N 3.916 125.079 121.223 -0.100 0.000 2.307 49 L HA 0.526 4.866 4.340 0.001 0.000 0.284 49 L C -0.299 176.545 176.870 -0.044 0.000 1.023 49 L CA -0.319 54.472 54.840 -0.080 0.000 0.810 49 L CB 1.218 43.232 42.059 -0.075 0.000 1.231 49 L HN 0.551 nan 8.230 nan 0.000 0.423 50 L N 5.800 127.008 121.223 -0.025 0.000 2.387 50 L HA 0.451 4.792 4.340 0.001 0.000 0.259 50 L C -2.143 174.729 176.870 0.003 0.000 1.050 50 L CA -1.491 53.343 54.840 -0.008 0.000 0.922 50 L CB 1.023 43.084 42.059 0.004 0.000 1.280 50 L HN 0.399 nan 8.230 nan 0.000 0.449 51 P HA 0.202 nan 4.420 nan 0.000 0.276 51 P C 0.783 178.083 177.300 0.000 0.000 1.261 51 P CA 0.124 63.221 63.100 -0.005 0.000 0.800 51 P CB 1.190 32.875 31.700 -0.024 0.000 1.066 52 G N -1.195 107.601 108.800 -0.005 0.000 2.153 52 G HA2 -0.133 3.828 3.960 0.001 0.000 0.252 52 G HA3 -0.133 3.828 3.960 0.001 0.000 0.252 52 G C 0.440 175.390 174.900 0.084 0.000 0.994 52 G CA 0.192 45.281 45.100 -0.019 0.000 0.698 52 G HN 0.859 nan 8.290 nan 0.000 0.521 53 A N -0.723 122.166 122.820 0.114 0.000 2.313 53 A HA 0.767 5.088 4.320 0.001 0.000 0.261 53 A C 0.576 178.291 177.584 0.218 0.000 1.090 53 A CA 0.970 53.089 52.037 0.136 0.000 0.807 53 A CB 0.696 19.756 19.000 0.101 0.000 1.055 53 A HN 0.759 nan 8.150 nan 0.000 0.492 54 T N 1.440 116.087 114.554 0.156 0.000 2.812 54 T HA 0.528 4.878 4.350 0.001 0.000 0.282 54 T C -0.416 174.332 174.700 0.080 0.000 0.990 54 T CA -0.157 62.003 62.100 0.100 0.000 0.960 54 T CB 1.102 69.994 68.868 0.040 0.000 0.948 54 T HN 0.536 nan 8.240 nan 0.000 0.438 55 S N 2.959 118.716 115.700 0.095 0.000 2.454 55 S HA 0.677 5.148 4.470 0.001 0.000 0.306 55 S C -0.799 173.896 174.600 0.157 0.000 1.100 55 S CA -0.690 57.603 58.200 0.155 0.000 1.087 55 S CB 0.676 63.998 63.200 0.203 0.000 1.019 55 S HN 0.401 nan 8.310 nan 0.000 0.480 56 L N 4.135 125.436 121.223 0.130 0.000 2.329 56 L HA 0.751 5.091 4.340 0.001 0.000 0.279 56 L C -0.785 176.159 176.870 0.124 0.000 1.014 56 L CA -0.505 54.323 54.840 -0.021 0.000 0.814 56 L CB 0.884 42.901 42.059 -0.070 0.000 1.257 56 L HN 0.795 nan 8.230 nan 0.000 0.424 57 Y N 0.198 120.456 120.300 -0.070 0.000 2.687 57 Y HA 0.535 5.086 4.550 0.001 0.000 0.338 57 Y C -1.766 174.114 175.900 -0.033 0.000 1.189 57 Y CA -1.606 56.501 58.100 0.011 0.000 1.097 57 Y CB 0.501 38.993 38.460 0.054 0.000 1.342 57 Y HN 0.324 nan 8.280 nan 0.000 0.461 58 Y N 2.201 122.630 120.300 0.215 0.000 2.304 58 Y HA 0.314 4.865 4.550 0.001 0.000 0.328 58 Y C -0.444 175.690 175.900 0.390 0.000 1.123 58 Y CA -0.312 57.887 58.100 0.165 0.000 1.218 58 Y CB 1.223 39.736 38.460 0.088 0.000 1.207 58 Y HN 0.724 nan 8.280 nan 0.000 0.495 59 W N 5.381 126.791 121.300 0.183 0.000 2.830 59 W HA 0.228 4.889 4.660 0.001 0.000 0.335 59 W C -0.731 175.855 176.519 0.111 0.000 1.043 59 W CA -0.834 56.617 57.345 0.178 0.000 1.239 59 W CB 1.483 31.078 29.460 0.225 0.000 1.378 59 W HN 0.641 nan 8.180 nan 0.000 0.456 60 E N 2.991 122.965 120.200 -0.376 0.000 2.360 60 E HA -0.221 4.130 4.350 0.001 0.000 0.238 60 E C 0.940 177.514 176.600 -0.043 0.000 1.186 60 E CA 1.792 58.039 56.400 -0.256 0.000 0.719 60 E CB -1.475 28.089 29.700 -0.228 0.000 1.236 60 E HN 1.053 nan 8.360 nan 0.000 0.386 61 G N -0.971 107.850 108.800 0.033 0.000 2.179 61 G HA2 -0.327 3.633 3.960 0.001 0.000 0.260 61 G HA3 -0.327 3.633 3.960 0.001 0.000 0.260 61 G C 0.152 175.197 174.900 0.242 0.000 0.977 61 G CA 0.824 45.986 45.100 0.104 0.000 0.641 61 G HN 0.161 nan 8.290 nan 0.000 0.533 62 K N -0.107 120.423 120.400 0.218 0.000 2.270 62 K HA 0.606 4.926 4.320 0.001 0.000 0.255 62 K C -0.341 176.168 176.600 -0.151 0.000 0.936 62 K CA -1.226 55.124 56.287 0.104 0.000 0.809 62 K CB 2.242 34.764 32.500 0.036 0.000 1.131 62 K HN 0.268 nan 8.250 nan 0.000 0.427 63 L N 3.513 124.445 121.223 -0.485 0.000 2.456 63 L HA 0.107 4.448 4.340 0.001 0.000 0.277 63 L C -0.079 176.475 176.870 -0.527 0.000 1.124 63 L CA 0.680 54.981 54.840 -0.899 0.000 0.880 63 L CB 0.084 41.630 42.059 -0.855 0.000 1.192 63 L HN 0.360 nan 8.230 nan 0.000 0.463 64 E N 4.619 124.436 120.200 -0.638 0.000 2.222 64 E HA 0.313 4.664 4.350 0.001 0.000 0.272 64 E C -1.037 175.195 176.600 -0.614 0.000 0.982 64 E CA -0.414 55.615 56.400 -0.618 0.000 0.842 64 E CB 1.705 30.906 29.700 -0.832 0.000 1.144 64 E HN 0.606 nan 8.360 nan 0.000 0.397 65 Q N 2.020 121.582 119.800 -0.396 0.000 2.337 65 Q HA 0.218 4.558 4.340 0.001 0.000 0.260 65 Q C -1.217 174.624 176.000 -0.265 0.000 0.982 65 Q CA -0.378 55.248 55.803 -0.295 0.000 0.734 65 Q CB 0.985 29.579 28.738 -0.239 0.000 1.272 65 Q HN 0.304 nan 8.270 nan 0.000 0.461 66 E N 2.340 122.432 120.200 -0.180 0.000 2.343 66 E HA 0.270 4.620 4.350 0.001 0.000 0.270 66 E C -1.279 175.261 176.600 -0.100 0.000 0.895 66 E CA -0.733 55.582 56.400 -0.142 0.000 0.767 66 E CB 1.347 31.070 29.700 0.037 0.000 1.248 66 E HN 0.479 nan 8.360 nan 0.000 0.440 67 Y N 0.961 121.295 120.300 0.058 0.000 2.359 67 Y HA 0.227 4.777 4.550 0.001 0.000 0.330 67 Y C 0.990 176.937 175.900 0.078 0.000 1.143 67 Y CA 0.452 58.586 58.100 0.056 0.000 1.318 67 Y CB 0.708 39.190 38.460 0.037 0.000 1.234 67 Y HN 0.271 nan 8.280 nan 0.000 0.522 68 E N 0.528 120.879 120.200 0.252 0.000 2.449 68 E HA 0.566 4.917 4.350 0.001 0.000 0.278 68 E C -1.648 175.029 176.600 0.128 0.000 0.992 68 E CA -1.070 55.438 56.400 0.181 0.000 0.807 68 E CB 2.646 32.452 29.700 0.175 0.000 1.350 68 E HN 0.216 nan 8.360 nan 0.000 0.462 69 V N 1.937 121.906 119.914 0.092 0.000 2.398 69 V HA 0.197 4.318 4.120 0.001 0.000 0.286 69 V C -0.348 175.785 176.094 0.064 0.000 1.026 69 V CA -0.620 61.712 62.300 0.054 0.000 0.868 69 V CB 1.349 33.182 31.823 0.016 0.000 0.982 69 V HN 0.537 nan 8.190 nan 0.000 0.443 70 Q N 4.252 124.084 119.800 0.054 0.000 2.279 70 Q HA 0.589 4.930 4.340 0.001 0.000 0.256 70 Q C -1.349 174.666 176.000 0.025 0.000 0.937 70 Q CA 0.013 55.851 55.803 0.058 0.000 0.933 70 Q CB 1.252 30.023 28.738 0.055 0.000 1.189 70 Q HN 0.627 nan 8.270 nan 0.000 0.417 71 L N 3.966 125.211 121.223 0.037 0.000 2.334 71 L HA 0.536 4.877 4.340 0.001 0.000 0.273 71 L C -1.131 175.728 176.870 -0.020 0.000 1.013 71 L CA -0.604 54.203 54.840 -0.054 0.000 0.816 71 L CB 1.561 43.548 42.059 -0.120 0.000 1.278 71 L HN 0.584 nan 8.230 nan 0.000 0.431 72 L N 2.970 124.123 121.223 -0.116 0.000 2.342 72 L HA 0.457 4.798 4.340 0.001 0.000 0.276 72 L C -0.983 175.831 176.870 -0.092 0.000 0.997 72 L CA 0.090 54.921 54.840 -0.014 0.000 0.838 72 L CB 0.854 42.919 42.059 0.011 0.000 1.224 72 L HN 0.252 nan 8.230 nan 0.000 0.416 73 F N 2.727 122.713 119.950 0.060 0.000 2.390 73 F HA 0.398 4.925 4.527 0.001 0.000 0.361 73 F C 0.668 176.505 175.800 0.062 0.000 1.124 73 F CA -0.553 57.480 58.000 0.056 0.000 1.149 73 F CB 0.787 39.817 39.000 0.051 0.000 1.160 73 F HN 0.254 nan 8.300 nan 0.000 0.501 74 K N 2.886 123.408 120.400 0.203 0.000 2.253 74 K HA 0.532 4.852 4.320 0.001 0.000 0.277 74 K C -0.121 176.556 176.600 0.129 0.000 1.053 74 K CA -0.275 56.120 56.287 0.179 0.000 0.892 74 K CB 1.586 34.217 32.500 0.219 0.000 1.102 74 K HN 0.606 nan 8.250 nan 0.000 0.469 75 S N 2.011 117.773 115.700 0.104 0.000 3.121 75 S HA 0.457 4.927 4.470 0.001 0.000 0.324 75 S C -1.792 172.836 174.600 0.047 0.000 1.192 75 S CA -0.781 57.442 58.200 0.038 0.000 0.937 75 S CB 0.759 63.992 63.200 0.054 0.000 1.336 75 S HN 0.791 nan 8.310 nan 0.000 0.664 76 N N -0.942 117.794 118.700 0.061 0.000 2.455 76 N HA 0.307 5.047 4.740 0.001 0.000 0.278 76 N C 0.453 176.027 175.510 0.106 0.000 1.291 76 N CA 0.098 53.199 53.050 0.086 0.000 0.780 76 N CB 0.316 38.850 38.487 0.079 0.000 1.520 76 N HN 0.541 nan 8.380 nan 0.000 0.486 77 T N -3.432 111.169 114.554 0.078 0.000 2.833 77 T HA -0.136 4.214 4.350 0.001 0.000 0.269 77 T C 0.679 175.400 174.700 0.034 0.000 1.054 77 T CA 1.430 63.563 62.100 0.055 0.000 1.135 77 T CB -0.479 68.416 68.868 0.045 0.000 0.869 77 T HN 0.443 nan 8.240 nan 0.000 0.466 78 D N 1.296 121.717 120.400 0.035 0.000 2.221 78 D HA -0.064 4.577 4.640 0.001 0.000 0.204 78 D C 1.203 177.322 176.300 -0.303 0.000 0.982 78 D CA 1.114 55.053 54.000 -0.102 0.000 0.857 78 D CB -0.234 40.505 40.800 -0.101 0.000 0.934 78 D HN 0.672 nan 8.370 nan 0.000 0.475 79 H N -1.261 117.800 119.070 -0.016 0.000 2.784 79 H HA 0.215 4.771 4.556 0.001 0.000 0.273 79 H C 1.475 176.792 175.328 -0.017 0.000 1.112 79 H CA -0.172 55.862 56.048 -0.023 0.000 1.162 79 H CB 0.446 30.183 29.762 -0.041 0.000 1.586 79 H HN 0.031 nan 8.280 nan 0.000 0.548 80 Q N 1.069 120.910 119.800 0.068 0.000 2.061 80 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 80 Q C 1.469 177.484 176.000 0.024 0.000 0.984 80 Q CA 1.820 57.649 55.803 0.043 0.000 0.846 80 Q CB 0.235 28.993 28.738 0.033 0.000 0.902 80 Q HN 0.588 nan 8.270 nan 0.000 0.421 81 Q N -0.325 119.483 119.800 0.012 0.000 2.050 81 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 81 Q C 2.138 178.153 176.000 0.024 0.000 0.980 81 Q CA 1.337 57.146 55.803 0.011 0.000 0.840 81 Q CB -0.219 28.518 28.738 -0.000 0.000 0.898 81 Q HN 0.484 nan 8.270 nan 0.000 0.424 82 A N 1.040 123.879 122.820 0.030 0.000 1.902 82 A HA -0.174 4.147 4.320 0.001 0.000 0.217 82 A C 2.086 179.718 177.584 0.080 0.000 1.181 82 A CA 1.164 53.236 52.037 0.058 0.000 0.623 82 A CB -0.634 18.399 19.000 0.055 0.000 0.818 82 A HN 0.332 nan 8.150 nan 0.000 0.443 83 L N -0.687 120.565 121.223 0.048 0.000 1.989 83 L HA -0.136 4.204 4.340 0.001 0.000 0.211 83 L C 2.177 179.043 176.870 -0.007 0.000 1.071 83 L CA 1.847 56.689 54.840 0.004 0.000 0.749 83 L CB -0.632 41.406 42.059 -0.034 0.000 0.890 83 L HN 0.264 nan 8.230 nan 0.000 0.431 84 L N -0.653 120.563 121.223 -0.012 0.000 2.083 84 L HA -0.179 4.161 4.340 0.001 0.000 0.209 84 L C 2.460 179.337 176.870 0.012 0.000 1.083 84 L CA 2.181 57.008 54.840 -0.021 0.000 0.752 84 L CB -1.419 40.631 42.059 -0.015 0.000 0.899 84 L HN 0.313 nan 8.230 nan 0.000 0.433 85 T N -2.120 112.459 114.554 0.042 0.000 2.777 85 T HA -0.235 4.115 4.350 0.001 0.000 0.266 85 T C 1.761 176.510 174.700 0.081 0.000 1.040 85 T CA 1.390 63.519 62.100 0.049 0.000 1.141 85 T CB -0.427 68.474 68.868 0.055 0.000 0.868 85 T HN 0.278 nan 8.240 nan 0.000 0.444 86 Y N 1.520 121.842 120.300 0.036 0.000 2.145 86 Y HA -0.082 4.469 4.550 0.001 0.000 0.286 86 Y C 2.076 178.072 175.900 0.159 0.000 1.145 86 Y CA 1.082 59.245 58.100 0.105 0.000 1.148 86 Y CB -0.377 38.084 38.460 0.002 0.000 0.981 86 Y HN 0.130 nan 8.280 nan 0.000 0.507 87 I N 0.133 120.811 120.570 0.180 0.000 2.163 87 I HA -0.319 3.851 4.170 0.001 0.000 0.243 87 I C 2.365 178.520 176.117 0.063 0.000 1.085 87 I CA 1.714 63.077 61.300 0.104 0.000 1.347 87 I CB -0.433 37.532 38.000 -0.058 0.000 1.044 87 I HN 0.110 nan 8.210 nan 0.000 0.408 88 K N 1.272 121.676 120.400 0.007 0.000 2.103 88 K HA -0.206 4.114 4.320 0.001 0.000 0.207 88 K C 1.909 178.473 176.600 -0.060 0.000 1.048 88 K CA 1.657 57.930 56.287 -0.022 0.000 0.930 88 K CB -0.156 32.327 32.500 -0.028 0.000 0.716 88 K HN 0.390 nan 8.250 nan 0.000 0.444 89 Q N -1.305 118.414 119.800 -0.133 0.000 2.403 89 Q HA 0.020 4.360 4.340 0.001 0.000 0.203 89 Q C -0.074 175.503 176.000 -0.706 0.000 0.932 89 Q CA 0.474 56.066 55.803 -0.352 0.000 0.945 89 Q CB 0.349 28.858 28.738 -0.382 0.000 1.045 89 Q HN 0.472 nan 8.270 nan 0.000 0.511 90 H N -1.063 117.877 119.070 -0.217 0.000 2.767 90 H HA 0.218 4.775 4.556 0.001 0.000 0.235 90 H C -1.000 174.306 175.328 -0.037 0.000 1.256 90 H CA -0.269 55.676 56.048 -0.172 0.000 0.957 90 H CB 0.327 29.896 29.762 -0.323 0.000 2.117 90 H HN 0.066 nan 8.280 nan 0.000 0.602 91 H N 1.185 120.234 119.070 -0.035 0.000 2.524 91 H HA 0.174 4.731 4.556 0.001 0.000 0.353 91 H C -1.704 173.578 175.328 -0.077 0.000 1.136 91 H CA -2.278 53.742 56.048 -0.048 0.000 1.193 91 H CB 2.480 32.218 29.762 -0.041 0.000 1.558 91 H HN 0.112 nan 8.280 nan 0.000 0.515 92 P HA -0.114 nan 4.420 nan 0.000 0.220 92 P C -0.168 177.225 177.300 0.155 0.000 1.148 92 P CA 1.077 64.119 63.100 -0.098 0.000 0.803 92 P CB 0.167 31.697 31.700 -0.285 0.000 0.782 93 Y N 0.014 120.545 120.300 0.385 0.000 2.307 93 Y HA 0.185 4.735 4.550 0.001 0.000 0.324 93 Y C 2.031 177.962 175.900 0.051 0.000 1.238 93 Y CA -1.015 57.165 58.100 0.134 0.000 1.280 93 Y CB 0.172 38.634 38.460 0.003 0.000 1.248 93 Y HN -0.168 nan 8.280 nan 0.000 0.508 94 Q N 0.626 120.534 119.800 0.181 0.000 2.172 94 Q HA 0.013 4.353 4.340 0.001 0.000 0.200 94 Q C 0.006 176.046 176.000 0.066 0.000 0.964 94 Q CA 1.100 56.965 55.803 0.102 0.000 0.855 94 Q CB -0.170 28.628 28.738 0.101 0.000 0.918 94 Q HN 0.641 nan 8.270 nan 0.000 0.444 95 T N 3.363 117.948 114.554 0.051 0.000 3.327 95 T HA 0.292 4.643 4.350 0.001 0.000 0.373 95 T C -2.516 172.151 174.700 -0.054 0.000 1.589 95 T CA -1.144 60.964 62.100 0.014 0.000 1.497 95 T CB 1.574 70.488 68.868 0.076 0.000 1.032 95 T HN 0.053 nan 8.240 nan 0.000 0.640 96 P HA 0.197 nan 4.420 nan 0.000 0.274 96 P C -0.078 177.137 177.300 -0.141 0.000 1.231 96 P CA -0.461 62.487 63.100 -0.253 0.000 0.790 96 P CB 1.034 32.234 31.700 -0.834 0.000 0.951 97 E N 1.937 122.088 120.200 -0.082 0.000 2.417 97 E HA 0.151 4.501 4.350 0.001 0.000 0.261 97 E C -1.054 175.539 176.600 -0.013 0.000 1.000 97 E CA -0.027 56.357 56.400 -0.027 0.000 0.919 97 E CB -0.082 29.626 29.700 0.014 0.000 0.955 97 E HN 0.373 nan 8.360 nan 0.000 0.455 98 L N 6.551 127.771 121.223 -0.004 0.000 2.518 98 L HA 0.350 4.690 4.340 0.001 0.000 0.262 98 L C -1.157 175.725 176.870 0.019 0.000 0.982 98 L CA -0.365 54.477 54.840 0.004 0.000 0.873 98 L CB 0.933 42.976 42.059 -0.026 0.000 1.198 98 L HN 0.531 nan 8.230 nan 0.000 0.427 99 L N 3.872 125.120 121.223 0.042 0.000 2.376 99 L HA 0.570 4.911 4.340 0.001 0.000 0.275 99 L C -0.470 176.433 176.870 0.054 0.000 0.987 99 L CA -0.875 53.991 54.840 0.044 0.000 0.828 99 L CB 2.476 44.564 42.059 0.047 0.000 1.249 99 L HN 0.143 nan 8.230 nan 0.000 0.409 100 V N 4.938 124.878 119.914 0.045 0.000 2.364 100 V HA 0.326 4.446 4.120 0.001 0.000 0.272 100 V C 0.248 176.373 176.094 0.051 0.000 1.036 100 V CA -0.329 62.002 62.300 0.051 0.000 0.880 100 V CB 1.257 33.105 31.823 0.040 0.000 0.991 100 V HN 0.502 nan 8.190 nan 0.000 0.460 101 L N 8.352 129.611 121.223 0.061 0.000 2.292 101 L HA 0.478 4.819 4.340 0.001 0.000 0.284 101 L C -2.055 174.848 176.870 0.055 0.000 1.065 101 L CA -1.710 53.163 54.840 0.055 0.000 0.806 101 L CB 1.684 43.778 42.059 0.059 0.000 1.175 101 L HN 0.408 nan 8.230 nan 0.000 0.431 102 P HA 0.155 nan 4.420 nan 0.000 0.277 102 P C -0.835 176.495 177.300 0.049 0.000 1.240 102 P CA -0.316 62.811 63.100 0.045 0.000 0.798 102 P CB 1.684 33.405 31.700 0.035 0.000 0.979 103 V N 4.339 124.285 119.914 0.054 0.000 2.384 103 V HA 0.278 4.399 4.120 0.001 0.000 0.287 103 V C 1.985 178.108 176.094 0.048 0.000 1.020 103 V CA -0.388 61.947 62.300 0.058 0.000 0.850 103 V CB 1.251 33.121 31.823 0.078 0.000 0.987 103 V HN 0.630 nan 8.190 nan 0.000 0.436 104 R N 2.635 123.159 120.500 0.041 0.000 2.090 104 R HA 0.024 4.365 4.340 0.001 0.000 0.228 104 R C 0.203 176.525 176.300 0.037 0.000 1.110 104 R CA 1.454 57.574 56.100 0.033 0.000 0.973 104 R CB 0.359 30.675 30.300 0.027 0.000 0.869 104 R HN 0.832 nan 8.270 nan 0.000 0.440 105 D N -2.686 117.741 120.400 0.046 0.000 2.725 105 D HA 0.476 5.117 4.640 0.001 0.000 0.292 105 D C -1.507 174.833 176.300 0.067 0.000 1.288 105 D CA 0.214 54.245 54.000 0.051 0.000 0.784 105 D CB 1.582 42.404 40.800 0.038 0.000 1.308 105 D HN 0.219 nan 8.370 nan 0.000 0.429 106 G N -0.006 108.841 108.800 0.078 0.000 2.495 106 G HA2 0.426 4.387 3.960 0.001 0.000 0.294 106 G HA3 0.426 4.387 3.960 0.001 0.000 0.294 106 G C -1.588 173.376 174.900 0.105 0.000 1.397 106 G CA -0.659 44.502 45.100 0.102 0.000 0.790 106 G HN 0.532 nan 8.290 nan 0.000 0.486 107 D N -0.202 120.272 120.400 0.124 0.000 2.425 107 D HA 0.153 4.793 4.640 0.001 0.000 0.247 107 D C 1.533 177.921 176.300 0.147 0.000 1.147 107 D CA -0.032 54.039 54.000 0.118 0.000 0.879 107 D CB 1.234 42.105 40.800 0.118 0.000 1.179 107 D HN 0.453 nan 8.370 nan 0.000 0.456 108 K N 2.711 123.172 120.400 0.101 0.000 2.063 108 K HA -0.209 4.112 4.320 0.001 0.000 0.208 108 K C 0.780 177.442 176.600 0.103 0.000 1.048 108 K CA 1.605 57.946 56.287 0.090 0.000 0.928 108 K CB 0.102 32.640 32.500 0.063 0.000 0.713 108 K HN 0.538 nan 8.250 nan 0.000 0.442 109 D N -0.470 119.997 120.400 0.112 0.000 2.117 109 D HA -0.175 4.465 4.640 0.001 0.000 0.198 109 D C 1.731 178.135 176.300 0.174 0.000 0.982 109 D CA 0.989 55.060 54.000 0.118 0.000 0.828 109 D CB -0.346 40.511 40.800 0.095 0.000 0.967 109 D HN 0.301 nan 8.370 nan 0.000 0.464 110 Y N 1.488 121.846 120.300 0.098 0.000 2.163 110 Y HA -0.104 4.447 4.550 0.001 0.000 0.288 110 Y C 2.217 178.250 175.900 0.222 0.000 1.136 110 Y CA 1.173 59.365 58.100 0.154 0.000 1.147 110 Y CB -0.402 38.115 38.460 0.096 0.000 0.987 110 Y HN -0.120 nan 8.280 nan 0.000 0.509 111 L N -0.849 120.441 121.223 0.111 0.000 2.083 111 L HA -0.235 4.106 4.340 0.001 0.000 0.209 111 L C 2.813 179.664 176.870 -0.032 0.000 1.083 111 L CA 1.645 56.495 54.840 0.017 0.000 0.752 111 L CB -0.834 41.279 42.059 0.089 0.000 0.899 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 S N -0.611 115.103 115.700 0.023 0.000 2.368 112 S HA -0.260 4.211 4.470 0.001 0.000 0.225 112 S C 1.758 176.356 174.600 -0.004 0.000 1.030 112 S CA 1.314 59.524 58.200 0.017 0.000 0.999 112 S CB -0.417 62.813 63.200 0.051 0.000 0.844 112 S HN 0.557 nan 8.310 nan 0.000 0.459 113 W N 1.930 123.136 121.300 -0.156 0.000 2.355 113 W HA -0.021 4.639 4.660 0.001 0.000 0.309 113 W C 2.005 178.382 176.519 -0.238 0.000 1.206 113 W CA 1.422 58.659 57.345 -0.179 0.000 1.284 113 W CB -0.686 28.665 29.460 -0.181 0.000 1.145 113 W HN 0.374 nan 8.180 nan 0.000 0.502 114 L N 1.374 122.332 121.223 -0.441 0.000 2.012 114 L HA -0.293 4.047 4.340 0.001 0.000 0.210 114 L C 2.151 178.728 176.870 -0.490 0.000 1.073 114 L CA 2.293 56.748 54.840 -0.642 0.000 0.748 114 L CB -0.894 40.914 42.059 -0.418 0.000 0.891 114 L HN -0.035 nan 8.230 nan 0.000 0.431 115 N N 0.511 119.039 118.700 -0.287 0.000 2.120 115 N HA -0.149 4.591 4.740 0.001 0.000 0.188 115 N C 1.781 177.158 175.510 -0.221 0.000 1.024 115 N CA 1.585 54.521 53.050 -0.190 0.000 0.852 115 N CB -0.479 37.957 38.487 -0.085 0.000 1.003 115 N HN 0.531 nan 8.380 nan 0.000 0.424 116 A N 0.608 123.279 122.820 -0.249 0.000 2.066 116 A HA -0.065 4.255 4.320 0.001 0.000 0.218 116 A C 2.284 179.684 177.584 -0.307 0.000 1.157 116 A CA 1.534 53.440 52.037 -0.218 0.000 0.670 116 A CB -0.514 18.393 19.000 -0.154 0.000 0.804 116 A HN 0.434 nan 8.150 nan 0.000 0.453 117 S N -0.497 114.898 115.700 -0.509 0.000 2.453 117 S HA 0.153 4.624 4.470 0.001 0.000 0.231 117 S C 0.721 175.083 174.600 -0.397 0.000 1.005 117 S CA -0.031 57.852 58.200 -0.529 0.000 0.949 117 S CB -0.630 62.048 63.200 -0.871 0.000 0.774 117 S HN 0.388 nan 8.310 nan 0.000 0.510 118 L N 1.384 122.358 121.223 -0.416 0.000 2.439 118 L HA 0.403 4.744 4.340 0.001 0.000 0.261 118 L C 0.711 177.405 176.870 -0.293 0.000 1.153 118 L CA -1.037 53.494 54.840 -0.515 0.000 0.808 118 L CB 0.218 41.704 42.059 -0.954 0.000 1.126 118 L HN 0.179 nan 8.230 nan 0.000 0.460 119 L N 0.000 121.092 121.223 -0.218 0.000 2.949 119 L HA 0.000 4.341 4.340 0.001 0.000 0.249 119 L CA 0.000 54.861 54.840 0.036 0.000 0.813 119 L CB 0.000 42.110 42.059 0.084 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502