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 2zjr_1_O DATA FIRST_RESID 5 DATA SEQUENCE IQTGGKQYRV SEGDVIRVES LQGEAGDKVE LKALFVGGEQ TVFGEDAGKY DATA SEQUENCE TVQAEVVEHG RGKKIYIRKY KSGVQYRRRT GHRQNFTAIK ILGI 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.132 176.117 0.024 0.000 1.063 5 I CA 0.000 61.314 61.300 0.023 0.000 1.566 5 I CB 0.000 38.017 38.000 0.028 0.000 1.214 6 Q N 1.060 120.876 119.800 0.026 0.000 2.204 6 Q HA 0.424 4.764 4.340 0.000 0.000 0.209 6 Q C -1.198 174.819 176.000 0.029 0.000 0.861 6 Q CA 0.272 56.091 55.803 0.026 0.000 0.971 6 Q CB 1.085 29.837 28.738 0.024 0.000 1.095 6 Q HN 0.691 nan 8.270 nan 0.000 0.486 7 T N -0.264 114.308 114.554 0.030 0.000 2.926 7 T HA 0.133 4.483 4.350 0.000 0.000 0.405 7 T C -0.350 174.369 174.700 0.033 0.000 1.531 7 T CA -0.339 61.781 62.100 0.033 0.000 0.953 7 T CB -0.185 68.703 68.868 0.033 0.000 1.723 7 T HN 0.592 nan 8.240 nan 0.000 0.459 8 G N 1.895 110.716 108.800 0.034 0.000 2.675 8 G HA2 0.236 4.196 3.960 0.000 0.000 0.196 8 G HA3 0.236 4.196 3.960 0.000 0.000 0.196 8 G C 0.995 175.916 174.900 0.034 0.000 0.679 8 G CA 0.473 45.593 45.100 0.033 0.000 0.886 8 G HN 1.714 nan 8.290 nan 0.000 0.320 9 G N 2.186 111.003 108.800 0.029 0.000 1.876 9 G HA2 0.461 4.421 3.960 0.000 0.000 0.432 9 G HA3 0.461 4.421 3.960 0.000 0.000 0.432 9 G C 0.670 175.599 174.900 0.048 0.000 1.334 9 G CA 2.281 47.400 45.100 0.032 0.000 1.071 9 G HN 2.231 nan 8.290 nan 0.000 0.435 10 K N -4.597 115.838 120.400 0.059 0.000 6.089 10 K HA 0.087 4.407 4.320 0.000 0.000 0.816 10 K C -0.464 176.205 176.600 0.115 0.000 0.884 10 K CA -0.218 56.126 56.287 0.094 0.000 1.102 10 K CB -0.676 31.879 32.500 0.091 0.000 2.129 10 K HN 0.621 nan 8.250 nan 0.000 1.083 11 Q N -1.492 118.405 119.800 0.160 0.000 0.510 11 Q HA -0.244 4.096 4.340 0.000 0.000 0.336 11 Q C -0.570 175.600 176.000 0.284 0.000 1.081 11 Q CA 1.544 57.462 55.803 0.191 0.000 0.304 11 Q CB -1.499 27.308 28.738 0.115 0.000 5.529 11 Q HN 0.614 nan 8.270 nan 0.000 0.334 12 Y N 0.715 121.084 120.300 0.115 0.000 2.803 12 Y HA 0.638 5.188 4.550 0.000 0.000 0.427 12 Y C 1.576 177.495 175.900 0.033 0.000 1.339 12 Y CA 0.672 58.828 58.100 0.093 0.000 1.702 12 Y CB 0.548 39.062 38.460 0.091 0.000 1.659 12 Y HN 0.769 nan 8.280 nan 0.000 0.721 13 R N -2.358 117.768 120.500 -0.624 0.000 4.166 13 R HA 0.010 4.350 4.340 0.000 0.000 0.221 13 R C -1.668 174.247 176.300 -0.642 0.000 0.779 13 R CA 0.528 56.369 56.100 -0.431 0.000 0.665 13 R CB -1.153 29.002 30.300 -0.242 0.000 1.722 13 R HN 0.401 nan 8.270 nan 0.000 0.401 14 V N 0.089 119.790 119.914 -0.355 0.000 3.623 14 V HA 0.268 4.388 4.120 0.000 0.000 0.283 14 V C -0.722 175.270 176.094 -0.169 0.000 1.643 14 V CA 0.443 62.586 62.300 -0.262 0.000 1.121 14 V CB 0.948 32.683 31.823 -0.147 0.000 0.933 14 V HN 0.707 nan 8.190 nan 0.000 0.420 15 S N 1.445 117.052 115.700 -0.156 0.000 3.722 15 S HA -0.069 4.401 4.470 0.000 0.000 0.776 15 S C -0.522 174.031 174.600 -0.078 0.000 0.455 15 S CA 0.212 58.350 58.200 -0.103 0.000 1.445 15 S CB -0.477 62.671 63.200 -0.086 0.000 0.854 15 S HN 0.771 nan 8.310 nan 0.000 1.094 16 E N 0.418 120.576 120.200 -0.071 0.000 2.359 16 E HA 0.637 4.987 4.350 0.000 0.000 0.266 16 E C 0.424 176.992 176.600 -0.054 0.000 0.920 16 E CA -1.205 55.160 56.400 -0.058 0.000 0.788 16 E CB 1.415 31.081 29.700 -0.057 0.000 1.279 16 E HN 0.501 nan 8.360 nan 0.000 0.438 17 G N 1.573 110.343 108.800 -0.050 0.000 2.457 17 G HA2 0.325 4.285 3.960 0.000 0.000 0.316 17 G HA3 0.325 4.285 3.960 0.000 0.000 0.316 17 G C -0.851 174.007 174.900 -0.070 0.000 1.030 17 G CA -0.238 44.829 45.100 -0.054 0.000 1.073 17 G HN 0.474 nan 8.290 nan 0.000 0.430 18 D N 0.960 121.316 120.400 -0.074 0.000 2.350 18 D HA 0.494 5.134 4.640 0.000 0.000 0.238 18 D C -0.384 175.837 176.300 -0.132 0.000 0.989 18 D CA -0.762 53.181 54.000 -0.095 0.000 0.921 18 D CB 1.928 42.687 40.800 -0.069 0.000 1.297 18 D HN 0.171 nan 8.370 nan 0.000 0.490 19 V N 1.516 121.308 119.914 -0.202 0.000 2.427 19 V HA 0.559 4.679 4.120 0.000 0.000 0.286 19 V C 0.364 176.359 176.094 -0.164 0.000 1.034 19 V CA -0.527 61.582 62.300 -0.318 0.000 0.893 19 V CB 0.560 31.989 31.823 -0.657 0.000 0.982 19 V HN 0.748 nan 8.190 nan 0.000 0.452 20 I N 2.790 123.321 120.570 -0.065 0.000 3.343 20 I HA 0.740 4.910 4.170 0.000 0.000 0.315 20 I C -0.174 176.009 176.117 0.109 0.000 1.153 20 I CA -1.153 60.159 61.300 0.021 0.000 0.952 20 I CB 1.636 39.653 38.000 0.027 0.000 1.287 20 I HN 0.405 nan 8.210 nan 0.000 0.472 21 R N 1.780 122.338 120.500 0.097 0.000 2.861 21 R HA 0.272 4.612 4.340 0.000 0.000 0.268 21 R C -0.118 176.251 176.300 0.115 0.000 1.027 21 R CA -0.177 55.988 56.100 0.110 0.000 1.163 21 R CB -0.608 29.733 30.300 0.068 0.000 1.060 21 R HN 0.702 nan 8.270 nan 0.000 0.483 22 V N -0.506 119.455 119.914 0.078 0.000 2.788 22 V HA -0.006 4.114 4.120 0.000 0.000 0.307 22 V C 0.820 176.934 176.094 0.033 0.000 1.069 22 V CA 0.162 62.478 62.300 0.027 0.000 1.173 22 V CB 0.485 32.257 31.823 -0.085 0.000 0.925 22 V HN 0.608 nan 8.190 nan 0.000 0.492 23 E N 2.171 122.407 120.200 0.061 0.000 2.481 23 E HA 0.123 4.473 4.350 0.000 0.000 0.198 23 E C 1.541 178.169 176.600 0.047 0.000 1.027 23 E CA 0.846 57.289 56.400 0.070 0.000 0.900 23 E CB 0.587 30.354 29.700 0.113 0.000 0.993 23 E HN 1.232 nan 8.360 nan 0.000 0.482 24 S N -0.347 115.354 115.700 0.003 0.000 1.539 24 S HA -0.258 4.212 4.470 0.000 0.000 0.239 24 S C 0.377 175.002 174.600 0.041 0.000 0.755 24 S CA 1.070 59.268 58.200 -0.003 0.000 1.322 24 S CB -1.598 61.606 63.200 0.006 0.000 1.628 24 S HN 0.315 nan 8.310 nan 0.000 0.515 25 L N 3.193 124.460 121.223 0.073 0.000 2.515 25 L HA 0.257 4.597 4.340 0.000 0.000 0.281 25 L C 1.123 178.089 176.870 0.159 0.000 1.131 25 L CA 0.225 55.115 54.840 0.084 0.000 0.905 25 L CB 0.233 42.329 42.059 0.061 0.000 1.246 25 L HN 0.591 nan 8.230 nan 0.000 0.463 26 Q N 2.773 122.683 119.800 0.183 0.000 2.604 26 Q HA 0.273 4.613 4.340 0.000 0.000 0.223 26 Q C 1.139 177.203 176.000 0.106 0.000 1.169 26 Q CA 0.807 56.801 55.803 0.317 0.000 1.059 26 Q CB 0.259 29.124 28.738 0.212 0.000 2.962 26 Q HN 0.724 nan 8.270 nan 0.000 0.553 27 G N -0.188 108.640 108.800 0.047 0.000 2.574 27 G HA2 -0.312 3.648 3.960 0.000 0.000 0.282 27 G HA3 -0.312 3.648 3.960 0.000 0.000 0.282 27 G C -0.810 174.043 174.900 -0.078 0.000 1.257 27 G CA 0.614 45.705 45.100 -0.014 0.000 0.956 27 G HN 0.697 nan 8.290 nan 0.000 0.560 28 E N -2.291 117.877 120.200 -0.053 0.000 2.415 28 E HA 0.739 5.089 4.350 0.000 0.000 0.255 28 E C 1.038 177.619 176.600 -0.032 0.000 0.936 28 E CA 0.289 56.651 56.400 -0.062 0.000 0.876 28 E CB 0.085 29.750 29.700 -0.058 0.000 1.696 28 E HN 2.201 nan 8.360 nan 0.000 0.435 29 A N -0.200 122.603 122.820 -0.028 0.000 4.696 29 A HA -0.244 4.076 4.320 0.000 0.000 0.255 29 A C 1.478 179.056 177.584 -0.010 0.000 0.668 29 A CA 1.792 53.819 52.037 -0.017 0.000 1.085 29 A CB -2.529 16.463 19.000 -0.014 0.000 1.078 29 A HN 1.271 nan 8.150 nan 0.000 0.672 30 G N 1.340 110.136 108.800 -0.007 0.000 2.388 30 G HA2 0.252 4.212 3.960 0.000 0.000 0.289 30 G HA3 0.252 4.212 3.960 0.000 0.000 0.289 30 G C -0.182 174.722 174.900 0.006 0.000 0.791 30 G CA 0.469 45.572 45.100 0.005 0.000 1.619 30 G HN 0.657 nan 8.290 nan 0.000 0.375 31 D N 2.216 122.618 120.400 0.002 0.000 2.479 31 D HA 0.039 4.680 4.640 0.000 0.000 0.257 31 D C 0.668 176.972 176.300 0.006 0.000 1.230 31 D CA 0.873 54.873 54.000 0.001 0.000 0.912 31 D CB 0.937 41.736 40.800 -0.002 0.000 1.130 31 D HN 0.207 nan 8.370 nan 0.000 0.515 32 K N 1.275 121.679 120.400 0.007 0.000 2.164 32 K HA 0.461 4.781 4.320 0.000 0.000 0.258 32 K C -0.105 176.500 176.600 0.009 0.000 0.951 32 K CA -0.948 55.347 56.287 0.013 0.000 0.844 32 K CB 2.468 34.980 32.500 0.019 0.000 1.099 32 K HN 0.297 nan 8.250 nan 0.000 0.435 33 V N -0.510 119.412 119.914 0.014 0.000 2.487 33 V HA 0.529 4.649 4.120 0.000 0.000 0.298 33 V C -0.516 175.591 176.094 0.023 0.000 1.028 33 V CA -0.711 61.597 62.300 0.014 0.000 0.860 33 V CB 1.942 33.772 31.823 0.012 0.000 0.991 33 V HN 0.517 nan 8.190 nan 0.000 0.427 34 E N 3.296 123.511 120.200 0.026 0.000 2.183 34 E HA 0.454 4.804 4.350 0.000 0.000 0.271 34 E C 0.459 177.090 176.600 0.052 0.000 0.919 34 E CA -0.623 55.800 56.400 0.038 0.000 0.781 34 E CB 2.568 32.291 29.700 0.038 0.000 1.140 34 E HN 0.888 nan 8.360 nan 0.000 0.402 35 L N 2.794 124.054 121.223 0.061 0.000 1.952 35 L HA -0.199 4.141 4.340 0.000 0.000 0.236 35 L C 0.247 177.190 176.870 0.120 0.000 1.092 35 L CA 1.868 56.757 54.840 0.081 0.000 0.817 35 L CB 0.103 42.210 42.059 0.079 0.000 0.907 35 L HN 0.603 nan 8.230 nan 0.000 0.438 36 K N -5.622 114.864 120.400 0.142 0.000 6.867 36 K HA 0.175 4.495 4.320 0.000 0.000 0.846 36 K C -0.768 175.948 176.600 0.193 0.000 1.057 36 K CA 0.059 56.478 56.287 0.219 0.000 0.923 36 K CB -0.411 32.303 32.500 0.356 0.000 1.452 36 K HN 0.254 nan 8.250 nan 0.000 0.684 37 A N 0.611 123.544 122.820 0.189 0.000 1.857 37 A HA 0.429 4.749 4.320 0.000 0.000 0.198 37 A C -0.903 176.674 177.584 -0.013 0.000 1.775 37 A CA 0.170 52.262 52.037 0.091 0.000 1.281 37 A CB 0.737 19.780 19.000 0.072 0.000 1.355 37 A HN 0.302 nan 8.150 nan 0.000 0.417 38 L N -0.477 120.729 121.223 -0.029 0.000 2.568 38 L HA 0.781 5.121 4.340 0.000 0.000 0.257 38 L C -2.043 174.722 176.870 -0.176 0.000 1.024 38 L CA -0.604 54.060 54.840 -0.293 0.000 0.854 38 L CB 1.843 43.811 42.059 -0.152 0.000 1.460 38 L HN 0.847 nan 8.230 nan 0.000 0.409 39 F N 0.302 120.166 119.950 -0.142 0.000 3.008 39 F HA 0.457 4.984 4.527 0.000 0.000 0.337 39 F C -1.349 174.184 175.800 -0.445 0.000 1.105 39 F CA -0.939 56.978 58.000 -0.139 0.000 0.866 39 F CB 0.234 39.253 39.000 0.031 0.000 1.571 39 F HN 0.294 nan 8.300 nan 0.000 0.448 40 V N -0.548 119.052 119.914 -0.524 0.000 2.467 40 V HA 0.760 4.880 4.120 0.000 0.000 0.260 40 V C 0.072 175.438 176.094 -1.214 0.000 0.963 40 V CA -0.012 61.856 62.300 -0.720 0.000 0.856 40 V CB 0.585 32.087 31.823 -0.535 0.000 1.087 40 V HN 1.635 nan 8.190 nan 0.000 0.467 41 G N 1.580 109.979 108.800 -0.667 0.000 2.821 41 G HA2 0.536 4.496 3.960 0.000 0.000 0.289 41 G HA3 0.536 4.496 3.960 0.000 0.000 0.289 41 G C 1.032 175.837 174.900 -0.159 0.000 0.771 41 G CA 0.314 45.240 45.100 -0.289 0.000 1.908 41 G HN 2.184 nan 8.290 nan 0.000 0.539 42 G N 1.493 110.201 108.800 -0.153 0.000 2.327 42 G HA2 -0.146 3.814 3.960 0.000 0.000 0.159 42 G HA3 -0.146 3.814 3.960 0.000 0.000 0.159 42 G C 0.305 175.136 174.900 -0.115 0.000 1.056 42 G CA 0.079 45.134 45.100 -0.075 0.000 0.751 42 G HN 0.836 nan 8.290 nan 0.000 0.488 43 E N -1.715 118.381 120.200 -0.173 0.000 3.680 43 E HA -0.264 4.086 4.350 0.000 0.000 0.309 43 E C 0.784 177.272 176.600 -0.187 0.000 0.793 43 E CA 1.459 57.762 56.400 -0.162 0.000 1.083 43 E CB -0.543 29.104 29.700 -0.088 0.000 1.548 43 E HN 0.805 nan 8.360 nan 0.000 0.456 44 Q N 1.561 121.237 119.800 -0.207 0.000 2.359 44 Q HA 0.051 4.391 4.340 0.000 0.000 0.249 44 Q C -0.030 175.786 176.000 -0.306 0.000 1.181 44 Q CA 0.472 56.153 55.803 -0.203 0.000 0.897 44 Q CB 0.163 28.807 28.738 -0.157 0.000 1.424 44 Q HN 0.173 nan 8.270 nan 0.000 0.478 45 T N -0.951 113.400 114.554 -0.338 0.000 2.793 45 T HA 0.235 4.585 4.350 0.000 0.000 0.289 45 T C 0.087 174.322 174.700 -0.775 0.000 0.956 45 T CA -0.615 61.175 62.100 -0.516 0.000 1.177 45 T CB 0.284 68.880 68.868 -0.454 0.000 0.897 45 T HN 0.158 nan 8.240 nan 0.000 0.533 46 V N 5.097 124.421 119.914 -0.983 0.000 2.443 46 V HA 0.474 4.594 4.120 0.000 0.000 0.293 46 V C -0.206 175.259 176.094 -1.048 0.000 1.021 46 V CA -1.117 60.539 62.300 -1.073 0.000 0.848 46 V CB 0.558 31.686 31.823 -1.160 0.000 0.998 46 V HN 0.816 nan 8.190 nan 0.000 0.424 47 F N 1.761 121.506 119.950 -0.342 0.000 2.284 47 F HA 0.694 5.221 4.527 0.000 0.000 0.297 47 F C 1.516 177.210 175.800 -0.178 0.000 1.215 47 F CA -0.372 57.490 58.000 -0.230 0.000 1.120 47 F CB -0.105 38.814 39.000 -0.135 0.000 1.426 47 F HN 0.599 nan 8.300 nan 0.000 0.514 48 G N -0.589 108.287 108.800 0.127 0.000 2.760 48 G HA2 0.176 4.137 3.960 0.000 0.000 0.236 48 G HA3 0.176 4.137 3.960 0.000 0.000 0.236 48 G C 0.390 175.341 174.900 0.085 0.000 1.243 48 G CA 0.351 45.496 45.100 0.076 0.000 0.850 48 G HN 0.853 nan 8.290 nan 0.000 0.595 49 E N -0.493 119.758 120.200 0.084 0.000 5.189 49 E HA -0.403 3.947 4.350 0.000 0.000 0.170 49 E C 1.258 177.926 176.600 0.112 0.000 1.351 49 E CA 2.163 58.615 56.400 0.088 0.000 2.132 49 E CB -0.887 28.850 29.700 0.062 0.000 1.904 49 E HN 0.628 nan 8.360 nan 0.000 0.332 50 D N -0.510 119.960 120.400 0.117 0.000 2.363 50 D HA 0.141 4.781 4.640 0.000 0.000 0.226 50 D C 1.417 177.832 176.300 0.191 0.000 1.020 50 D CA 1.035 55.120 54.000 0.143 0.000 0.892 50 D CB 0.165 41.054 40.800 0.149 0.000 0.900 50 D HN 0.395 nan 8.370 nan 0.000 0.531 51 A N -0.869 122.055 122.820 0.174 0.000 2.108 51 A HA 0.324 4.644 4.320 0.000 0.000 0.206 51 A C 2.203 180.076 177.584 0.481 0.000 1.212 51 A CA 0.570 52.794 52.037 0.312 0.000 0.843 51 A CB -0.504 18.446 19.000 -0.083 0.000 0.902 51 A HN 0.240 nan 8.150 nan 0.000 0.477 52 G N 1.047 110.011 108.800 0.274 0.000 2.507 52 G HA2 -0.320 3.640 3.960 0.000 0.000 0.221 52 G HA3 -0.320 3.640 3.960 0.000 0.000 0.221 52 G C 1.514 176.539 174.900 0.208 0.000 1.119 52 G CA 1.406 46.633 45.100 0.211 0.000 0.751 52 G HN 0.595 nan 8.290 nan 0.000 0.574 53 K N -0.359 120.185 120.400 0.241 0.000 1.990 53 K HA -0.157 4.163 4.320 0.000 0.000 0.225 53 K C 0.842 177.482 176.600 0.067 0.000 1.053 53 K CA 1.291 57.657 56.287 0.131 0.000 0.982 53 K CB -0.478 32.131 32.500 0.181 0.000 0.734 53 K HN 0.379 nan 8.250 nan 0.000 0.448 54 Y N 0.975 121.340 120.300 0.109 0.000 2.385 54 Y HA 0.029 4.579 4.550 0.000 0.000 0.346 54 Y C 1.102 176.974 175.900 -0.045 0.000 1.270 54 Y CA 0.110 58.175 58.100 -0.058 0.000 1.472 54 Y CB 0.454 38.688 38.460 -0.376 0.000 1.354 54 Y HN 0.310 nan 8.280 nan 0.000 0.611 55 T N -2.459 112.119 114.554 0.039 0.000 2.731 55 T HA 0.745 5.095 4.350 0.000 0.000 0.300 55 T C -1.312 173.379 174.700 -0.014 0.000 1.283 55 T CA -0.886 61.231 62.100 0.029 0.000 1.005 55 T CB 0.873 69.755 68.868 0.024 0.000 1.420 55 T HN 0.695 nan 8.240 nan 0.000 0.503 56 V N -0.677 119.238 119.914 0.003 0.000 2.735 56 V HA 0.803 4.923 4.120 0.000 0.000 0.310 56 V C -1.210 174.879 176.094 -0.008 0.000 1.061 56 V CA -1.079 61.214 62.300 -0.013 0.000 0.913 56 V CB 1.388 33.207 31.823 -0.006 0.000 1.005 56 V HN 1.030 nan 8.190 nan 0.000 0.428 57 Q N 2.454 122.243 119.800 -0.019 0.000 2.339 57 Q HA 0.827 5.167 4.340 0.000 0.000 0.268 57 Q C -0.455 175.534 176.000 -0.019 0.000 1.027 57 Q CA -0.253 55.541 55.803 -0.015 0.000 0.759 57 Q CB 2.143 30.871 28.738 -0.017 0.000 1.244 57 Q HN 1.185 nan 8.270 nan 0.000 0.464 58 A N 2.656 125.469 122.820 -0.012 0.000 2.401 58 A HA 0.637 4.957 4.320 0.000 0.000 0.310 58 A C -0.916 176.663 177.584 -0.009 0.000 1.075 58 A CA -0.748 51.281 52.037 -0.015 0.000 0.746 58 A CB 1.355 20.346 19.000 -0.014 0.000 1.277 58 A HN 0.646 nan 8.150 nan 0.000 0.425 59 E N 0.922 121.114 120.200 -0.013 0.000 2.166 59 E HA 0.386 4.736 4.350 0.000 0.000 0.275 59 E C -0.859 175.733 176.600 -0.012 0.000 0.941 59 E CA -0.832 55.561 56.400 -0.011 0.000 0.784 59 E CB 2.082 31.772 29.700 -0.017 0.000 1.115 59 E HN 0.392 nan 8.360 nan 0.000 0.399 60 V N 4.311 124.219 119.914 -0.009 0.000 2.452 60 V HA -0.099 4.021 4.120 0.000 0.000 0.286 60 V C 1.251 177.314 176.094 -0.052 0.000 0.995 60 V CA 0.438 62.727 62.300 -0.018 0.000 1.116 60 V CB 0.408 32.220 31.823 -0.018 0.000 0.954 60 V HN 0.620 nan 8.190 nan 0.000 0.473 61 V N 3.960 123.848 119.914 -0.043 0.000 2.300 61 V HA 0.080 4.200 4.120 0.000 0.000 0.241 61 V C 0.799 176.850 176.094 -0.072 0.000 1.034 61 V CA 1.485 63.758 62.300 -0.045 0.000 1.021 61 V CB -0.065 31.746 31.823 -0.021 0.000 0.662 61 V HN 0.986 nan 8.190 nan 0.000 0.458 62 E N -1.978 118.186 120.200 -0.061 0.000 2.437 62 E HA 0.312 4.662 4.350 0.000 0.000 0.280 62 E C -1.633 174.964 176.600 -0.005 0.000 1.044 62 E CA -0.765 55.587 56.400 -0.079 0.000 0.826 62 E CB 1.518 31.239 29.700 0.036 0.000 1.358 62 E HN 0.354 nan 8.360 nan 0.000 0.459 63 H N -0.219 118.899 119.070 0.079 0.000 2.466 63 H HA 0.610 5.166 4.556 0.000 0.000 0.338 63 H C -0.239 174.939 175.328 -0.249 0.000 1.091 63 H CA -0.263 55.774 56.048 -0.018 0.000 1.207 63 H CB 1.707 31.433 29.762 -0.061 0.000 1.466 63 H HN 0.607 nan 8.280 nan 0.000 0.493 64 G N 1.299 109.601 108.800 -0.831 0.000 2.569 64 G HA2 0.491 4.451 3.960 0.000 0.000 0.300 64 G HA3 0.491 4.451 3.960 0.000 0.000 0.300 64 G C -0.904 173.296 174.900 -1.167 0.000 1.269 64 G CA -0.853 43.441 45.100 -1.344 0.000 0.959 64 G HN 0.447 nan 8.290 nan 0.000 0.478 65 R N 0.537 120.694 120.500 -0.571 0.000 2.288 65 R HA 0.470 4.810 4.340 0.000 0.000 0.326 65 R C 0.986 177.196 176.300 -0.150 0.000 0.959 65 R CA -0.289 55.623 56.100 -0.313 0.000 0.834 65 R CB 0.687 30.872 30.300 -0.191 0.000 1.157 65 R HN 0.740 nan 8.270 nan 0.000 0.470 66 G N 2.338 111.100 108.800 -0.063 0.000 2.714 66 G HA2 -0.184 3.776 3.960 0.000 0.000 0.278 66 G HA3 -0.184 3.776 3.960 0.000 0.000 0.278 66 G C -0.455 174.477 174.900 0.054 0.000 1.288 66 G CA -0.266 44.889 45.100 0.092 0.000 1.027 66 G HN 0.479 nan 8.290 nan 0.000 0.607 67 K N -0.148 120.303 120.400 0.085 0.000 2.316 67 K HA 0.256 4.577 4.320 0.000 0.000 0.289 67 K C 0.369 177.007 176.600 0.062 0.000 1.070 67 K CA -0.519 55.810 56.287 0.071 0.000 0.928 67 K CB 0.811 33.360 32.500 0.082 0.000 1.039 67 K HN 0.297 nan 8.250 nan 0.000 0.480 68 K N 4.632 125.055 120.400 0.037 0.000 2.473 68 K HA 0.006 4.326 4.320 0.000 0.000 0.277 68 K C -0.829 175.816 176.600 0.074 0.000 1.052 68 K CA 0.788 57.078 56.287 0.004 0.000 1.114 68 K CB -0.179 32.312 32.500 -0.014 0.000 0.869 68 K HN 0.669 nan 8.250 nan 0.000 0.481 69 I N 5.267 125.868 120.570 0.051 0.000 2.569 69 I HA 0.238 4.408 4.170 0.000 0.000 0.296 69 I C -0.832 175.329 176.117 0.072 0.000 1.028 69 I CA -1.255 60.129 61.300 0.139 0.000 1.082 69 I CB 1.242 39.324 38.000 0.137 0.000 1.264 69 I HN 0.525 nan 8.210 nan 0.000 0.429 70 Y N 5.806 126.135 120.300 0.048 0.000 2.330 70 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 70 Y C 0.166 176.080 175.900 0.023 0.000 1.036 70 Y CA -0.648 57.475 58.100 0.038 0.000 1.125 70 Y CB 1.170 39.642 38.460 0.021 0.000 1.194 70 Y HN 0.265 nan 8.280 nan 0.000 0.469 71 I N 5.506 126.148 120.570 0.120 0.000 2.291 71 I HA 0.390 4.560 4.170 0.000 0.000 0.290 71 I C -0.257 175.907 176.117 0.078 0.000 1.050 71 I CA -0.380 60.959 61.300 0.065 0.000 1.245 71 I CB 0.383 38.389 38.000 0.009 0.000 1.405 71 I HN 0.475 nan 8.210 nan 0.000 0.478 72 R N 5.972 126.518 120.500 0.077 0.000 2.562 72 R HA 0.634 4.974 4.340 0.000 0.000 0.298 72 R C -0.875 175.466 176.300 0.069 0.000 0.961 72 R CA -0.904 55.233 56.100 0.062 0.000 0.881 72 R CB 2.443 32.776 30.300 0.056 0.000 1.159 72 R HN 0.480 nan 8.270 nan 0.000 0.450 73 K N 1.737 122.175 120.400 0.062 0.000 2.340 73 K HA 0.477 4.797 4.320 0.000 0.000 0.244 73 K C -1.624 175.094 176.600 0.198 0.000 0.973 73 K CA -0.943 55.420 56.287 0.126 0.000 0.828 73 K CB 2.153 34.736 32.500 0.138 0.000 1.226 73 K HN 0.448 nan 8.250 nan 0.000 0.437 74 Y N 0.481 120.864 120.300 0.137 0.000 2.474 74 Y HA 0.357 4.907 4.550 0.000 0.000 0.326 74 Y C -2.039 173.992 175.900 0.219 0.000 1.160 74 Y CA -0.815 57.383 58.100 0.162 0.000 1.056 74 Y CB 1.565 40.066 38.460 0.068 0.000 1.330 74 Y HN 0.462 nan 8.280 nan 0.000 0.447 75 K N 3.599 123.774 120.400 -0.375 0.000 2.468 75 K HA 0.596 4.916 4.320 0.000 0.000 0.252 75 K C -1.030 175.149 176.600 -0.703 0.000 0.932 75 K CA -0.975 54.986 56.287 -0.544 0.000 0.794 75 K CB 2.195 34.567 32.500 -0.215 0.000 1.241 75 K HN 0.744 nan 8.250 nan 0.000 0.428 76 S N 0.289 115.616 115.700 -0.622 0.000 2.616 76 S HA 0.563 5.033 4.470 0.000 0.000 0.277 76 S C 1.084 175.655 174.600 -0.049 0.000 1.234 76 S CA 0.386 58.459 58.200 -0.211 0.000 1.028 76 S CB 1.301 64.453 63.200 -0.079 0.000 0.988 76 S HN 0.932 nan 8.310 nan 0.000 0.522 77 G N 0.575 109.403 108.800 0.046 0.000 2.480 77 G HA2 -0.307 3.653 3.960 0.000 0.000 0.246 77 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 77 G C 0.665 175.585 174.900 0.033 0.000 1.073 77 G CA 0.422 45.543 45.100 0.036 0.000 0.643 77 G HN 1.368 nan 8.290 nan 0.000 0.525 78 V N 0.981 120.907 119.914 0.021 0.000 3.577 78 V HA 0.251 4.371 4.120 0.000 0.000 0.294 78 V C 1.499 177.648 176.094 0.090 0.000 1.317 78 V CA 1.724 64.040 62.300 0.026 0.000 1.169 78 V CB -0.022 31.783 31.823 -0.029 0.000 1.011 78 V HN 0.613 nan 8.190 nan 0.000 0.426 79 Q N -0.412 119.463 119.800 0.124 0.000 1.622 79 Q HA -0.326 4.014 4.340 0.000 0.000 0.329 79 Q C 0.533 176.695 176.000 0.270 0.000 0.810 79 Q CA 1.736 57.639 55.803 0.165 0.000 0.907 79 Q CB -1.206 27.606 28.738 0.124 0.000 3.016 79 Q HN 0.652 nan 8.270 nan 0.000 0.630 80 Y N 1.137 121.483 120.300 0.076 0.000 2.734 80 Y HA -0.282 4.268 4.550 0.000 0.000 0.086 80 Y C -0.285 175.714 175.900 0.166 0.000 1.850 80 Y CA 1.344 59.494 58.100 0.084 0.000 1.222 80 Y CB -0.218 38.263 38.460 0.034 0.000 1.866 80 Y HN 0.326 nan 8.280 nan 0.000 0.293 81 R N 5.525 125.900 120.500 -0.209 0.000 2.538 81 R HA 0.632 4.972 4.340 0.000 0.000 0.292 81 R C -1.086 175.034 176.300 -0.299 0.000 1.008 81 R CA -1.202 54.811 56.100 -0.145 0.000 0.896 81 R CB 1.888 32.168 30.300 -0.033 0.000 1.187 81 R HN 0.274 nan 8.270 nan 0.000 0.440 82 R N 2.446 122.786 120.500 -0.267 0.000 2.451 82 R HA 0.370 4.710 4.340 0.000 0.000 0.307 82 R C -0.748 175.513 176.300 -0.065 0.000 0.965 82 R CA -1.073 54.907 56.100 -0.199 0.000 0.865 82 R CB 2.061 32.216 30.300 -0.242 0.000 1.174 82 R HN 0.456 nan 8.270 nan 0.000 0.455 83 R N 1.072 121.555 120.500 -0.027 0.000 2.437 83 R HA 0.530 4.870 4.340 0.000 0.000 0.310 83 R C -1.196 175.135 176.300 0.052 0.000 0.955 83 R CA -0.230 55.893 56.100 0.038 0.000 0.851 83 R CB 1.234 31.562 30.300 0.047 0.000 1.161 83 R HN 0.774 nan 8.270 nan 0.000 0.446 84 T N 0.468 115.068 114.554 0.077 0.000 3.193 84 T HA 0.555 4.905 4.350 0.000 0.000 0.332 84 T C -0.013 174.675 174.700 -0.021 0.000 1.208 84 T CA -0.670 61.449 62.100 0.031 0.000 1.080 84 T CB 1.423 70.302 68.868 0.019 0.000 1.180 84 T HN 0.623 nan 8.240 nan 0.000 0.469 85 G N 1.145 109.868 108.800 -0.128 0.000 2.572 85 G HA2 0.572 4.532 3.960 0.000 0.000 0.261 85 G HA3 0.572 4.532 3.960 0.000 0.000 0.261 85 G C -0.687 174.135 174.900 -0.129 0.000 1.197 85 G CA -0.273 44.620 45.100 -0.346 0.000 0.870 85 G HN 1.275 nan 8.290 nan 0.000 0.548 86 H N -0.900 118.001 119.070 -0.282 0.000 3.024 86 H HA 0.613 5.169 4.556 0.000 0.000 0.324 86 H C -0.775 174.481 175.328 -0.120 0.000 1.347 86 H CA -0.907 55.051 56.048 -0.150 0.000 1.182 86 H CB 1.511 31.220 29.762 -0.089 0.000 1.889 86 H HN 0.852 nan 8.280 nan 0.000 0.528 87 R N 3.020 123.012 120.500 -0.846 0.000 4.264 87 R HA 0.168 4.508 4.340 0.000 0.000 0.269 87 R C -2.032 173.990 176.300 -0.464 0.000 1.051 87 R CA -0.810 55.062 56.100 -0.379 0.000 1.332 87 R CB 0.282 30.482 30.300 -0.167 0.000 1.251 87 R HN 0.577 nan 8.270 nan 0.000 0.538 88 Q N 2.854 122.559 119.800 -0.158 0.000 2.286 88 Q HA 0.296 4.636 4.340 0.000 0.000 0.257 88 Q C -0.592 175.387 176.000 -0.036 0.000 0.941 88 Q CA -0.520 55.257 55.803 -0.043 0.000 0.912 88 Q CB 0.898 29.722 28.738 0.144 0.000 1.192 88 Q HN 0.619 nan 8.270 nan 0.000 0.410 89 N N 3.031 121.675 118.700 -0.092 0.000 2.483 89 N HA 0.320 5.060 4.740 0.000 0.000 0.269 89 N C -0.627 174.861 175.510 -0.038 0.000 1.209 89 N CA 0.053 52.994 53.050 -0.181 0.000 0.969 89 N CB 0.543 38.911 38.487 -0.197 0.000 1.173 89 N HN 0.509 nan 8.380 nan 0.000 0.475 90 F N -1.961 117.991 119.950 0.003 0.000 3.470 90 F HA 0.748 5.275 4.527 0.000 0.000 0.323 90 F C -0.787 175.061 175.800 0.080 0.000 1.340 90 F CA -0.906 57.111 58.000 0.028 0.000 0.997 90 F CB 0.575 39.596 39.000 0.036 0.000 1.631 90 F HN 0.229 nan 8.300 nan 0.000 0.497 91 T N 0.637 115.701 114.554 0.849 0.000 3.435 91 T HA 0.670 5.020 4.350 0.000 0.000 0.344 91 T C -1.161 173.735 174.700 0.327 0.000 1.211 91 T CA -0.225 62.248 62.100 0.621 0.000 1.104 91 T CB 1.195 70.300 68.868 0.395 0.000 1.196 91 T HN 0.918 nan 8.240 nan 0.000 0.471 92 A N 2.961 125.925 122.820 0.240 0.000 2.331 92 A HA 0.853 5.173 4.320 0.000 0.000 0.283 92 A C -0.076 177.519 177.584 0.018 0.000 1.142 92 A CA -0.615 51.439 52.037 0.028 0.000 0.812 92 A CB -0.302 18.717 19.000 0.033 0.000 1.074 92 A HN 0.982 nan 8.150 nan 0.000 0.497 93 I N -0.512 120.049 120.570 -0.015 0.000 2.497 93 I HA 0.475 4.645 4.170 0.000 0.000 0.284 93 I C -0.478 175.623 176.117 -0.026 0.000 1.060 93 I CA -0.758 60.536 61.300 -0.009 0.000 1.071 93 I CB 1.753 39.757 38.000 0.007 0.000 1.216 93 I HN 0.521 nan 8.210 nan 0.000 0.442 94 K N 7.140 127.524 120.400 -0.026 0.000 2.338 94 K HA 0.367 4.688 4.320 0.000 0.000 0.290 94 K C -0.099 176.480 176.600 -0.034 0.000 1.069 94 K CA -0.472 55.795 56.287 -0.033 0.000 0.941 94 K CB 0.467 32.949 32.500 -0.031 0.000 1.023 94 K HN 0.619 nan 8.250 nan 0.000 0.477 95 I N 4.849 125.393 120.570 -0.044 0.000 2.938 95 I HA -0.061 4.109 4.170 0.000 0.000 0.285 95 I C 0.873 176.957 176.117 -0.056 0.000 1.182 95 I CA 0.281 61.550 61.300 -0.051 0.000 1.388 95 I CB 0.947 38.906 38.000 -0.067 0.000 1.390 95 I HN 0.794 nan 8.210 nan 0.000 0.600 96 L N 2.553 123.741 121.223 -0.058 0.000 4.831 96 L HA 0.211 4.551 4.340 0.000 0.000 0.493 96 L C 0.875 177.712 176.870 -0.055 0.000 0.843 96 L CA 0.632 55.439 54.840 -0.056 0.000 2.008 96 L CB -0.833 41.202 42.059 -0.040 0.000 2.083 96 L HN 0.694 nan 8.230 nan 0.000 0.609 97 G N 1.018 109.787 108.800 -0.051 0.000 2.902 97 G HA2 0.135 4.095 3.960 0.000 0.000 0.240 97 G HA3 0.135 4.095 3.960 0.000 0.000 0.240 97 G C 0.725 175.595 174.900 -0.050 0.000 1.244 97 G CA 0.090 45.163 45.100 -0.045 0.000 0.862 97 G HN 0.240 nan 8.290 nan 0.000 0.603 98 I N 0.000 120.546 120.570 -0.039 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 98 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494