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 1rn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI TATXXXXNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 c N 1.850 120.447 118.600 -0.006 0.000 2.145 2 c HA 0.395 4.961 4.570 -0.007 0.000 0.374 2 c C 0.894 174.971 174.090 -0.021 0.000 1.035 2 c CA -0.503 55.825 56.329 -0.001 0.000 1.431 2 c CB -1.651 40.846 42.510 -0.022 0.000 1.789 2 c HN 0.696 nan 8.230 nan 0.000 0.483 3 D N 0.505 120.906 120.400 0.001 0.000 2.183 3 D HA -0.039 4.596 4.640 -0.007 0.000 0.203 3 D C -0.089 175.994 176.300 -0.362 0.000 0.969 3 D CA 1.526 55.441 54.000 -0.141 0.000 0.842 3 D CB 0.233 40.995 40.800 -0.063 0.000 0.957 3 D HN 0.629 nan 8.370 nan 0.000 0.484 4 Y N -0.653 119.678 120.300 0.052 0.000 2.406 4 Y HA 0.291 4.836 4.550 -0.008 0.000 0.340 4 Y C 0.072 176.000 175.900 0.047 0.000 0.975 4 Y CA -0.958 57.181 58.100 0.066 0.000 1.056 4 Y CB 2.332 40.864 38.460 0.121 0.000 1.210 4 Y HN -0.371 nan 8.280 nan 0.000 0.448 5 T N 1.858 116.497 114.554 0.142 0.000 2.815 5 T HA 0.470 4.815 4.350 -0.007 0.000 0.289 5 T C -1.093 173.652 174.700 0.076 0.000 1.000 5 T CA -0.453 61.679 62.100 0.054 0.000 0.958 5 T CB -0.160 68.704 68.868 -0.007 0.000 0.944 5 T HN 0.729 nan 8.240 nan 0.000 0.442 6 c N 5.294 123.929 118.600 0.059 0.000 2.185 6 c HA 0.805 5.371 4.570 -0.007 0.000 0.357 6 c C 1.763 175.869 174.090 0.027 0.000 1.053 6 c CA -0.054 56.323 56.329 0.080 0.000 1.552 6 c CB -1.379 41.231 42.510 0.166 0.000 1.679 6 c HN 1.419 nan 8.230 nan 0.000 0.453 7 G N 2.776 111.588 108.800 0.021 0.000 2.591 7 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.298 7 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.298 7 G C 1.369 176.256 174.900 -0.022 0.000 1.195 7 G CA 0.558 45.661 45.100 0.006 0.000 0.989 7 G HN 0.503 nan 8.290 nan 0.000 0.551 8 S N 1.413 117.096 115.700 -0.028 0.000 2.440 8 S HA -0.032 4.433 4.470 -0.007 0.000 0.238 8 S C 0.952 175.496 174.600 -0.094 0.000 1.010 8 S CA 1.421 59.593 58.200 -0.046 0.000 0.972 8 S CB -0.408 62.772 63.200 -0.034 0.000 0.774 8 S HN 0.564 nan 8.310 nan 0.000 0.501 9 N N 0.886 119.504 118.700 -0.136 0.000 2.426 9 N HA 0.253 4.989 4.740 -0.007 0.000 0.275 9 N C -0.779 174.474 175.510 -0.429 0.000 1.019 9 N CA -0.183 52.676 53.050 -0.318 0.000 0.941 9 N CB 1.296 39.557 38.487 -0.377 0.000 1.123 9 N HN 0.177 nan 8.380 nan 0.000 0.486 10 c N 4.206 122.541 118.600 -0.442 0.000 2.303 10 c HA 0.649 5.215 4.570 -0.007 0.000 0.326 10 c C -1.190 172.657 174.090 -0.405 0.000 1.285 10 c CA -0.539 55.611 56.329 -0.300 0.000 1.675 10 c CB -1.377 41.048 42.510 -0.142 0.000 2.289 10 c HN 0.609 nan 8.230 nan 0.000 0.512 11 Y N 3.648 123.993 120.300 0.075 0.000 2.425 11 Y HA 0.541 5.087 4.550 -0.007 0.000 0.344 11 Y C 0.713 176.687 175.900 0.123 0.000 0.969 11 Y CA -0.433 57.716 58.100 0.081 0.000 1.052 11 Y CB 1.900 40.402 38.460 0.069 0.000 1.215 11 Y HN 0.829 nan 8.280 nan 0.000 0.451 12 S N -0.149 115.701 115.700 0.251 0.000 2.652 12 S HA 0.241 4.706 4.470 -0.007 0.000 0.270 12 S C 0.875 175.599 174.600 0.206 0.000 1.243 12 S CA -0.357 57.949 58.200 0.177 0.000 0.999 12 S CB 1.396 64.659 63.200 0.106 0.000 0.973 12 S HN 0.631 nan 8.310 nan 0.000 0.544 13 S N 1.056 116.862 115.700 0.176 0.000 2.419 13 S HA -0.109 4.357 4.470 -0.007 0.000 0.233 13 S C 2.029 176.677 174.600 0.080 0.000 1.016 13 S CA 1.347 59.645 58.200 0.163 0.000 0.974 13 S CB -0.630 62.641 63.200 0.117 0.000 0.786 13 S HN 0.797 nan 8.310 nan 0.000 0.492 14 S N 1.330 117.070 115.700 0.066 0.000 2.371 14 S HA -0.128 4.338 4.470 -0.007 0.000 0.224 14 S C 1.477 176.096 174.600 0.032 0.000 1.029 14 S CA 1.148 59.371 58.200 0.037 0.000 0.978 14 S CB -0.415 62.806 63.200 0.036 0.000 0.833 14 S HN 0.406 nan 8.310 nan 0.000 0.466 15 D N 0.958 121.395 120.400 0.061 0.000 2.117 15 D HA -0.067 4.568 4.640 -0.007 0.000 0.197 15 D C 2.110 178.391 176.300 -0.033 0.000 0.987 15 D CA 1.148 55.180 54.000 0.053 0.000 0.829 15 D CB -0.577 40.316 40.800 0.156 0.000 0.961 15 D HN 0.325 nan 8.370 nan 0.000 0.460 16 V N 1.545 121.430 119.914 -0.048 0.000 2.358 16 V HA -0.219 3.897 4.120 -0.007 0.000 0.246 16 V C 2.638 178.670 176.094 -0.103 0.000 1.047 16 V CA 1.961 64.175 62.300 -0.143 0.000 1.035 16 V CB -0.741 30.952 31.823 -0.216 0.000 0.658 16 V HN 0.254 nan 8.190 nan 0.000 0.452 17 S N -0.496 115.167 115.700 -0.062 0.000 2.423 17 S HA -0.191 4.274 4.470 -0.007 0.000 0.231 17 S C 1.882 176.435 174.600 -0.078 0.000 1.014 17 S CA 1.727 59.882 58.200 -0.075 0.000 0.965 17 S CB -0.695 62.471 63.200 -0.055 0.000 0.785 17 S HN 0.581 nan 8.310 nan 0.000 0.495 18 T N 2.664 117.190 114.554 -0.046 0.000 2.737 18 T HA 0.151 4.496 4.350 -0.007 0.000 0.265 18 T C 2.275 176.962 174.700 -0.021 0.000 1.038 18 T CA 1.285 63.367 62.100 -0.031 0.000 1.144 18 T CB -0.792 68.076 68.868 -0.001 0.000 0.866 18 T HN 0.611 nan 8.240 nan 0.000 0.434 19 A N 1.338 124.160 122.820 0.004 0.000 1.877 19 A HA -0.183 4.132 4.320 -0.007 0.000 0.216 19 A C 2.294 179.884 177.584 0.011 0.000 1.186 19 A CA 1.936 54.048 52.037 0.126 0.000 0.620 19 A CB -0.843 18.234 19.000 0.128 0.000 0.822 19 A HN 0.558 nan 8.150 nan 0.000 0.443 20 Q N -0.541 119.206 119.800 -0.088 0.000 2.096 20 Q HA -0.169 4.167 4.340 -0.007 0.000 0.204 20 Q C 2.138 177.853 176.000 -0.474 0.000 0.982 20 Q CA 1.731 57.367 55.803 -0.279 0.000 0.850 20 Q CB -0.353 28.243 28.738 -0.237 0.000 0.901 20 Q HN 0.611 nan 8.270 nan 0.000 0.422 21 A N 0.400 123.042 122.820 -0.297 0.000 1.972 21 A HA -0.074 4.242 4.320 -0.007 0.000 0.219 21 A C 2.183 179.588 177.584 -0.298 0.000 1.169 21 A CA 1.527 53.407 52.037 -0.261 0.000 0.635 21 A CB -0.713 18.192 19.000 -0.159 0.000 0.810 21 A HN 0.557 nan 8.150 nan 0.000 0.446 22 A N -0.531 122.096 122.820 -0.322 0.000 1.897 22 A HA 0.222 4.538 4.320 -0.007 0.000 0.215 22 A C 2.384 179.479 177.584 -0.816 0.000 1.181 22 A CA 1.647 53.464 52.037 -0.367 0.000 0.620 22 A CB -1.269 17.648 19.000 -0.139 0.000 0.821 22 A HN 0.663 nan 8.150 nan 0.000 0.443 23 G N -1.824 106.196 108.800 -1.300 0.000 2.422 23 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.218 23 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.218 23 G C 1.552 176.054 174.900 -0.663 0.000 1.146 23 G CA 1.255 45.499 45.100 -1.425 0.000 0.769 23 G HN 0.541 nan 8.290 nan 0.000 0.547 24 Y N 1.226 120.966 120.300 -0.932 0.000 2.200 24 Y HA 0.013 4.557 4.550 -0.011 0.000 0.290 24 Y C 2.751 178.469 175.900 -0.304 0.000 1.137 24 Y CA 1.835 59.543 58.100 -0.654 0.000 1.163 24 Y CB -0.014 38.002 38.460 -0.740 0.000 0.988 24 Y HN 0.034 nan 8.280 nan 0.000 0.518 25 K N 0.698 120.916 120.400 -0.302 0.000 2.032 25 K HA -0.181 4.135 4.320 -0.007 0.000 0.209 25 K C 1.989 178.420 176.600 -0.283 0.000 1.048 25 K CA 1.841 57.970 56.287 -0.262 0.000 0.927 25 K CB -0.677 31.713 32.500 -0.183 0.000 0.712 25 K HN 0.446 nan 8.250 nan 0.000 0.441 26 L N 0.029 121.083 121.223 -0.281 0.000 2.093 26 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 26 L C 2.844 179.614 176.870 -0.167 0.000 1.085 26 L CA 1.466 56.193 54.840 -0.187 0.000 0.755 26 L CB -0.885 41.073 42.059 -0.169 0.000 0.904 26 L HN 0.455 nan 8.230 nan 0.000 0.435 27 H N 1.201 120.095 119.070 -0.293 0.000 2.321 27 H HA -0.185 4.366 4.556 -0.008 0.000 0.300 27 H C 1.846 176.947 175.328 -0.378 0.000 1.087 27 H CA 2.006 57.870 56.048 -0.306 0.000 1.319 27 H CB 0.214 29.769 29.762 -0.344 0.000 1.379 27 H HN 0.457 nan 8.280 nan 0.000 0.501 28 E N 0.041 119.859 120.200 -0.636 0.000 2.153 28 E HA -0.137 4.208 4.350 -0.007 0.000 0.194 28 E C 1.522 177.910 176.600 -0.352 0.000 0.988 28 E CA 0.964 57.021 56.400 -0.570 0.000 0.811 28 E CB 0.068 29.496 29.700 -0.453 0.000 0.746 28 E HN 0.521 nan 8.360 nan 0.000 0.466 29 D N -0.463 119.778 120.400 -0.265 0.000 2.347 29 D HA 0.004 4.640 4.640 -0.007 0.000 0.215 29 D C 1.230 177.440 176.300 -0.150 0.000 0.976 29 D CA 0.971 54.870 54.000 -0.169 0.000 0.884 29 D CB 0.360 41.087 40.800 -0.122 0.000 0.915 29 D HN 0.324 nan 8.370 nan 0.000 0.526 30 G N 1.122 109.805 108.800 -0.194 0.000 2.143 30 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.248 30 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.248 30 G C 0.211 175.085 174.900 -0.044 0.000 0.991 30 G CA 0.323 45.348 45.100 -0.125 0.000 0.689 30 G HN 0.324 nan 8.290 nan 0.000 0.522 31 E N -0.035 120.148 120.200 -0.028 0.000 2.248 31 E HA 0.799 5.144 4.350 -0.007 0.000 0.272 31 E C 0.181 176.841 176.600 0.100 0.000 1.008 31 E CA -0.059 56.358 56.400 0.028 0.000 0.856 31 E CB 1.243 30.950 29.700 0.011 0.000 1.120 31 E HN 0.089 nan 8.360 nan 0.000 0.397 32 T N 1.552 116.191 114.554 0.142 0.000 2.896 32 T HA 0.612 4.958 4.350 -0.007 0.000 0.297 32 T C -1.626 173.231 174.700 0.262 0.000 1.108 32 T CA -0.558 61.685 62.100 0.238 0.000 1.004 32 T CB 1.392 70.372 68.868 0.187 0.000 1.159 32 T HN 0.274 nan 8.240 nan 0.000 0.499 33 V N 1.653 121.799 119.914 0.387 0.000 2.925 33 V HA 0.907 5.022 4.120 -0.007 0.000 0.311 33 V C -0.124 176.224 176.094 0.424 0.000 1.104 33 V CA 0.851 63.355 62.300 0.341 0.000 0.954 33 V CB 1.258 33.281 31.823 0.333 0.000 1.022 33 V HN 1.448 nan 8.190 nan 0.000 0.427 34 G N 4.125 113.092 108.800 0.279 0.000 2.758 34 G HA2 -0.142 3.814 3.960 -0.007 0.000 0.686 34 G HA3 -0.142 3.814 3.960 -0.007 0.000 0.686 34 G C 0.533 175.569 174.900 0.228 0.000 1.389 34 G CA 0.019 45.319 45.100 0.333 0.000 0.845 34 G HN 1.450 nan 8.290 nan 0.000 0.572 35 S N 0.448 116.262 115.700 0.191 0.000 2.365 35 S HA -0.157 4.309 4.470 -0.007 0.000 0.225 35 S C 1.897 176.532 174.600 0.058 0.000 1.039 35 S CA 1.682 59.949 58.200 0.111 0.000 1.033 35 S CB -0.206 63.054 63.200 0.101 0.000 0.887 35 S HN 0.695 nan 8.310 nan 0.000 0.447 36 N N 1.272 119.992 118.700 0.034 0.000 2.449 36 N HA 0.128 4.864 4.740 -0.007 0.000 0.191 36 N C -0.399 174.957 175.510 -0.256 0.000 1.161 36 N CA 0.173 53.125 53.050 -0.164 0.000 0.863 36 N CB -0.161 38.202 38.487 -0.205 0.000 0.980 36 N HN 0.192 nan 8.380 nan 0.000 0.458 37 S N 0.898 116.568 115.700 -0.050 0.000 3.356 37 S HA -0.219 4.247 4.470 -0.007 0.000 0.376 37 S C -0.443 174.248 174.600 0.152 0.000 0.924 37 S CA 0.429 58.678 58.200 0.081 0.000 1.316 37 S CB -1.746 61.491 63.200 0.061 0.000 0.922 37 S HN 0.319 nan 8.310 nan 0.000 0.553 38 Y N 1.513 122.046 120.300 0.389 0.000 2.335 38 Y HA 0.486 5.031 4.550 -0.008 0.000 0.323 38 Y C -1.555 174.695 175.900 0.583 0.000 1.224 38 Y CA -2.250 56.091 58.100 0.401 0.000 1.241 38 Y CB 0.468 39.068 38.460 0.234 0.000 1.235 38 Y HN 0.161 nan 8.280 nan 0.000 0.492 39 P HA 0.147 nan 4.420 nan 0.000 0.274 39 P C -1.207 176.321 177.300 0.380 0.000 1.231 39 P CA 0.079 63.527 63.100 0.580 0.000 0.790 39 P CB 1.018 33.010 31.700 0.487 0.000 0.951 40 H N -1.564 117.711 119.070 0.343 0.000 2.977 40 H HA 0.498 5.050 4.556 -0.007 0.000 0.350 40 H C -0.417 175.034 175.328 0.205 0.000 1.238 40 H CA -1.220 54.982 56.048 0.256 0.000 1.124 40 H CB 0.555 30.375 29.762 0.097 0.000 1.866 40 H HN 0.040 nan 8.280 nan 0.000 0.550 41 K N 0.715 121.296 120.400 0.302 0.000 2.485 41 K HA 0.015 4.331 4.320 -0.007 0.000 0.277 41 K C -1.103 175.572 176.600 0.124 0.000 0.990 41 K CA 0.082 56.309 56.287 -0.100 0.000 0.994 41 K CB 0.335 32.752 32.500 -0.138 0.000 0.906 41 K HN 0.724 nan 8.250 nan 0.000 0.488 42 Y N 2.051 122.268 120.300 -0.139 0.000 2.328 42 Y HA 0.180 4.725 4.550 -0.008 0.000 0.336 42 Y C 0.383 176.232 175.900 -0.085 0.000 0.960 42 Y CA -0.452 57.616 58.100 -0.053 0.000 1.134 42 Y CB 0.865 39.267 38.460 -0.096 0.000 1.166 42 Y HN 0.605 nan 8.280 nan 0.000 0.464 43 N N 3.588 121.844 118.700 -0.740 0.000 2.398 43 N HA -0.046 4.689 4.740 -0.007 0.000 0.188 43 N C -0.239 174.652 175.510 -1.031 0.000 1.122 43 N CA 0.255 52.782 53.050 -0.872 0.000 0.866 43 N CB -0.038 37.815 38.487 -1.058 0.000 0.970 43 N HN 0.681 nan 8.380 nan 0.000 0.462 44 N N -0.163 117.722 118.700 -1.359 0.000 2.714 44 N HA -0.239 4.497 4.740 -0.007 0.000 0.253 44 N C -0.605 174.630 175.510 -0.459 0.000 1.024 44 N CA 0.287 52.916 53.050 -0.702 0.000 0.726 44 N CB -1.387 37.052 38.487 -0.080 0.000 0.908 44 N HN 0.314 nan 8.380 nan 0.000 0.542 45 Y N -0.250 119.869 120.300 -0.301 0.000 2.516 45 Y HA 0.060 4.606 4.550 -0.007 0.000 0.291 45 Y C 1.835 177.597 175.900 -0.230 0.000 1.131 45 Y CA 0.736 58.721 58.100 -0.192 0.000 1.281 45 Y CB 0.136 38.521 38.460 -0.124 0.000 1.013 45 Y HN 0.296 nan 8.280 nan 0.000 0.554 46 E N -0.373 119.677 120.200 -0.250 0.000 2.347 46 E HA 0.062 4.407 4.350 -0.007 0.000 0.196 46 E C 1.758 178.021 176.600 -0.562 0.000 1.008 46 E CA 0.780 56.871 56.400 -0.516 0.000 0.852 46 E CB -0.406 28.623 29.700 -1.119 0.000 0.783 46 E HN 0.360 nan 8.360 nan 0.000 0.505 47 G N 0.756 109.297 108.800 -0.431 0.000 2.272 47 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.280 47 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.280 47 G C -0.318 174.429 174.900 -0.255 0.000 1.067 47 G CA -0.177 44.762 45.100 -0.268 0.000 0.902 47 G HN 0.102 nan 8.290 nan 0.000 0.500 48 F N 0.285 120.042 119.950 -0.322 0.000 2.506 48 F HA 0.301 4.823 4.527 -0.007 0.000 0.351 48 F C 1.049 176.498 175.800 -0.585 0.000 1.136 48 F CA -1.130 56.555 58.000 -0.526 0.000 1.298 48 F CB 0.642 39.098 39.000 -0.907 0.000 1.145 48 F HN 0.054 nan 8.300 nan 0.000 0.593 49 D N 3.123 123.429 120.400 -0.158 0.000 2.479 49 D HA 0.149 4.785 4.640 -0.007 0.000 0.218 49 D C -0.600 175.697 176.300 -0.004 0.000 1.131 49 D CA -0.051 53.902 54.000 -0.079 0.000 0.916 49 D CB 0.151 40.953 40.800 0.004 0.000 1.022 49 D HN 0.040 nan 8.370 nan 0.000 0.515 50 F N 0.416 120.417 119.950 0.085 0.000 2.371 50 F HA 0.093 4.617 4.527 -0.006 0.000 0.329 50 F C 2.094 177.947 175.800 0.089 0.000 1.107 50 F CA -1.129 56.894 58.000 0.039 0.000 1.137 50 F CB 0.952 39.901 39.000 -0.085 0.000 1.214 50 F HN 0.119 nan 8.300 nan 0.000 0.536 51 S N -0.673 115.192 115.700 0.275 0.000 2.558 51 S HA 0.234 4.699 4.470 -0.007 0.000 0.217 51 S C 0.236 174.943 174.600 0.178 0.000 0.975 51 S CA 0.218 58.526 58.200 0.178 0.000 0.912 51 S CB -0.744 62.532 63.200 0.127 0.000 0.776 51 S HN 0.450 nan 8.310 nan 0.000 0.526 52 V N -1.809 118.253 119.914 0.247 0.000 3.074 52 V HA 0.763 4.879 4.120 -0.007 0.000 0.314 52 V C -0.453 175.848 176.094 0.344 0.000 1.117 52 V CA -1.066 61.370 62.300 0.228 0.000 1.014 52 V CB 1.660 33.588 31.823 0.175 0.000 1.057 52 V HN 0.103 nan 8.190 nan 0.000 0.438 53 S N 1.963 117.770 115.700 0.179 0.000 2.601 53 S HA 0.560 5.026 4.470 -0.007 0.000 0.271 53 S C 0.464 174.949 174.600 -0.192 0.000 1.305 53 S CA -0.019 58.217 58.200 0.061 0.000 1.022 53 S CB 1.187 64.388 63.200 0.003 0.000 0.940 53 S HN 1.434 nan 8.310 nan 0.000 0.525 54 S N 1.552 116.903 115.700 -0.581 0.000 2.634 54 S HA 0.480 4.945 4.470 -0.007 0.000 0.261 54 S C -2.744 171.597 174.600 -0.431 0.000 1.271 54 S CA -1.143 56.407 58.200 -1.083 0.000 0.985 54 S CB -0.782 61.816 63.200 -1.003 0.000 0.968 54 S HN 0.423 nan 8.310 nan 0.000 0.568 55 P HA 0.308 nan 4.420 nan 0.000 0.269 55 P C -1.205 175.764 177.300 -0.552 0.000 1.215 55 P CA -0.079 62.737 63.100 -0.472 0.000 0.780 55 P CB 0.008 31.533 31.700 -0.292 0.000 0.898 56 Y N 0.363 120.441 120.300 -0.369 0.000 2.487 56 Y HA 0.524 5.069 4.550 -0.008 0.000 0.337 56 Y C -0.050 175.401 175.900 -0.748 0.000 1.076 56 Y CA -0.248 57.649 58.100 -0.338 0.000 1.115 56 Y CB 1.234 39.662 38.460 -0.054 0.000 1.235 56 Y HN 0.295 nan 8.280 nan 0.000 0.468 57 Y N -0.121 120.001 120.300 -0.297 0.000 2.477 57 Y HA 0.431 4.978 4.550 -0.005 0.000 0.347 57 Y C -0.465 175.057 175.900 -0.631 0.000 0.981 57 Y CA -1.385 56.378 58.100 -0.562 0.000 1.033 57 Y CB 2.003 39.886 38.460 -0.961 0.000 1.245 57 Y HN 0.537 nan 8.280 nan 0.000 0.455 58 E N 2.661 122.713 120.200 -0.247 0.000 2.227 58 E HA 0.448 4.793 4.350 -0.007 0.000 0.268 58 E C -1.577 175.055 176.600 0.053 0.000 0.907 58 E CA -0.918 55.342 56.400 -0.233 0.000 0.786 58 E CB 2.953 32.483 29.700 -0.284 0.000 1.191 58 E HN 0.696 nan 8.360 nan 0.000 0.411 59 W N 3.021 124.222 121.300 -0.164 0.000 3.274 59 W HA 0.348 5.007 4.660 -0.003 0.000 0.327 59 W C -3.126 173.198 176.519 -0.325 0.000 1.172 59 W CA -2.385 54.887 57.345 -0.122 0.000 1.217 59 W CB 2.108 31.673 29.460 0.175 0.000 1.376 59 W HN 0.413 nan 8.180 nan 0.000 0.507 60 P HA 0.218 nan 4.420 nan 0.000 0.275 60 P C -0.698 176.170 177.300 -0.720 0.000 1.227 60 P CA 0.233 62.718 63.100 -1.026 0.000 0.781 60 P CB 1.302 32.095 31.700 -1.511 0.000 0.906 61 I N 3.498 123.799 120.570 -0.448 0.000 2.406 61 I HA 0.345 4.510 4.170 -0.007 0.000 0.290 61 I C -1.155 174.811 176.117 -0.252 0.000 0.999 61 I CA -0.922 60.155 61.300 -0.370 0.000 1.124 61 I CB 0.691 38.343 38.000 -0.579 0.000 1.289 61 I HN 0.103 nan 8.210 nan 0.000 0.441 62 L N 6.505 127.649 121.223 -0.132 0.000 2.317 62 L HA 0.417 4.753 4.340 -0.007 0.000 0.281 62 L C 1.384 178.370 176.870 0.193 0.000 1.024 62 L CA -0.551 54.303 54.840 0.024 0.000 0.810 62 L CB 1.923 43.998 42.059 0.026 0.000 1.240 62 L HN 0.746 nan 8.230 nan 0.000 0.427 63 S N -0.314 115.514 115.700 0.215 0.000 2.399 63 S HA -0.190 4.276 4.470 -0.007 0.000 0.231 63 S C 1.818 176.492 174.600 0.123 0.000 1.022 63 S CA 1.180 59.499 58.200 0.198 0.000 0.983 63 S CB -0.415 62.825 63.200 0.065 0.000 0.803 63 S HN 0.817 nan 8.310 nan 0.000 0.480 64 S N 1.058 116.811 115.700 0.090 0.000 2.447 64 S HA 0.280 4.745 4.470 -0.007 0.000 0.233 64 S C 1.855 176.498 174.600 0.072 0.000 1.006 64 S CA 0.897 59.135 58.200 0.063 0.000 0.957 64 S CB -0.990 62.238 63.200 0.047 0.000 0.773 64 S HN 1.512 nan 8.310 nan 0.000 0.507 65 G N 0.743 109.600 108.800 0.096 0.000 2.194 65 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.236 65 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.236 65 G C -0.362 174.578 174.900 0.066 0.000 0.987 65 G CA 0.063 45.216 45.100 0.088 0.000 0.635 65 G HN 0.551 nan 8.290 nan 0.000 0.520 66 D N -0.042 120.393 120.400 0.058 0.000 2.360 66 D HA 0.477 5.112 4.640 -0.007 0.000 0.242 66 D C 0.644 176.986 176.300 0.069 0.000 1.184 66 D CA -0.198 53.833 54.000 0.052 0.000 0.930 66 D CB 1.540 42.363 40.800 0.038 0.000 1.161 66 D HN 0.113 nan 8.370 nan 0.000 0.447 67 V N 1.707 121.670 119.914 0.081 0.000 2.465 67 V HA 0.002 4.118 4.120 -0.007 0.000 0.279 67 V C -0.281 175.892 176.094 0.132 0.000 1.045 67 V CA -0.620 61.771 62.300 0.151 0.000 0.938 67 V CB 0.704 32.622 31.823 0.157 0.000 0.986 67 V HN 0.374 nan 8.190 nan 0.000 0.467 68 Y N 4.763 125.069 120.300 0.009 0.000 2.632 68 Y HA 0.206 4.751 4.550 -0.008 0.000 0.329 68 Y C 1.068 176.979 175.900 0.017 0.000 1.174 68 Y CA 0.717 58.705 58.100 -0.187 0.000 1.469 68 Y CB 0.915 38.915 38.460 -0.767 0.000 1.242 68 Y HN 0.680 nan 8.280 nan 0.000 0.540 69 S N 3.652 118.926 115.700 -0.710 0.000 3.041 69 S HA 0.594 5.059 4.470 -0.007 0.000 0.250 69 S C -0.015 174.259 174.600 -0.543 0.000 0.898 69 S CA -0.040 57.920 58.200 -0.400 0.000 1.100 69 S CB -0.366 62.749 63.200 -0.143 0.000 1.149 69 S HN 1.648 nan 8.310 nan 0.000 0.540 70 G N -0.407 107.719 108.800 -1.123 0.000 2.423 70 G HA2 0.456 4.411 3.960 -0.007 0.000 0.684 70 G HA3 0.456 4.411 3.960 -0.007 0.000 0.684 70 G C 0.341 175.064 174.900 -0.295 0.000 1.309 70 G CA -0.049 44.719 45.100 -0.554 0.000 0.950 70 G HN 2.092 nan 8.290 nan 0.000 0.587 71 G N -0.949 107.857 108.800 0.010 0.000 2.593 71 G HA2 0.219 4.175 3.960 -0.007 0.000 0.237 71 G HA3 0.219 4.175 3.960 -0.007 0.000 0.237 71 G C 0.721 175.766 174.900 0.241 0.000 1.312 71 G CA 0.892 46.048 45.100 0.094 0.000 0.896 71 G HN 2.334 nan 8.290 nan 0.000 0.574 72 S N 1.912 117.717 115.700 0.174 0.000 2.515 72 S HA 0.408 4.873 4.470 -0.007 0.000 0.285 72 S C 0.080 174.770 174.600 0.150 0.000 1.265 72 S CA 0.105 58.393 58.200 0.147 0.000 1.079 72 S CB 0.795 64.043 63.200 0.081 0.000 0.877 72 S HN 0.631 nan 8.310 nan 0.000 0.493 73 P HA 0.206 nan 4.420 nan 0.000 0.240 73 P C 0.943 178.103 177.300 -0.233 0.000 1.190 73 P CA 0.723 63.597 63.100 -0.376 0.000 0.781 73 P CB -0.489 30.849 31.700 -0.604 0.000 0.931 74 G N 0.585 109.340 108.800 -0.076 0.000 2.645 74 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.239 74 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.239 74 G C 0.752 175.636 174.900 -0.027 0.000 1.331 74 G CA -0.016 45.062 45.100 -0.036 0.000 0.890 74 G HN 0.382 nan 8.290 nan 0.000 0.572 75 A N -0.984 121.840 122.820 0.006 0.000 2.288 75 A HA 0.480 4.796 4.320 -0.007 0.000 0.216 75 A C 0.605 178.248 177.584 0.098 0.000 1.199 75 A CA 1.390 53.458 52.037 0.051 0.000 0.891 75 A CB 0.200 19.227 19.000 0.046 0.000 0.923 75 A HN 0.616 nan 8.150 nan 0.000 0.500 76 D N 0.648 121.070 120.400 0.036 0.000 2.193 76 D HA 0.563 5.199 4.640 -0.007 0.000 0.249 76 D C -0.207 176.009 176.300 -0.139 0.000 1.034 76 D CA -0.055 53.953 54.000 0.013 0.000 0.902 76 D CB 1.023 41.870 40.800 0.077 0.000 1.182 76 D HN 0.009 nan 8.370 nan 0.000 0.436 77 R N 0.441 120.824 120.500 -0.195 0.000 2.673 77 R HA 0.448 4.784 4.340 -0.007 0.000 0.281 77 R C -0.975 175.122 176.300 -0.338 0.000 0.991 77 R CA -0.978 54.932 56.100 -0.316 0.000 0.896 77 R CB 1.919 31.967 30.300 -0.421 0.000 1.201 77 R HN 0.295 nan 8.270 nan 0.000 0.457 78 V N 2.548 122.310 119.914 -0.253 0.000 2.509 78 V HA 0.468 4.584 4.120 -0.007 0.000 0.284 78 V C -0.589 175.382 176.094 -0.204 0.000 1.047 78 V CA -0.390 61.788 62.300 -0.203 0.000 0.952 78 V CB 1.600 33.393 31.823 -0.051 0.000 0.988 78 V HN 0.421 nan 8.190 nan 0.000 0.469 79 V N 8.124 127.840 119.914 -0.331 0.000 2.448 79 V HA 0.641 4.757 4.120 -0.007 0.000 0.295 79 V C -0.330 175.628 176.094 -0.228 0.000 1.025 79 V CA -0.421 61.608 62.300 -0.452 0.000 0.859 79 V CB 1.130 32.465 31.823 -0.812 0.000 0.988 79 V HN 0.909 nan 8.190 nan 0.000 0.431 80 F N 2.583 122.475 119.950 -0.095 0.000 2.650 80 F HA 0.839 5.364 4.527 -0.003 0.000 0.320 80 F C -0.349 175.555 175.800 0.175 0.000 1.091 80 F CA -1.103 56.885 58.000 -0.020 0.000 0.962 80 F CB 1.413 40.398 39.000 -0.024 0.000 1.363 80 F HN 0.486 nan 8.300 nan 0.000 0.482 81 N N -0.200 118.736 118.700 0.392 0.000 2.725 81 N HA 0.239 4.974 4.740 -0.007 0.000 0.312 81 N C 0.406 176.171 175.510 0.426 0.000 1.295 81 N CA -0.389 52.868 53.050 0.346 0.000 0.914 81 N CB 0.660 39.286 38.487 0.232 0.000 1.177 81 N HN 0.839 nan 8.380 nan 0.000 0.601 82 E N -0.508 119.907 120.200 0.358 0.000 2.204 82 E HA -0.068 4.278 4.350 -0.007 0.000 0.195 82 E C 0.369 177.165 176.600 0.328 0.000 0.990 82 E CA 1.299 57.926 56.400 0.379 0.000 0.821 82 E CB -0.383 29.500 29.700 0.305 0.000 0.750 82 E HN 0.678 nan 8.360 nan 0.000 0.477 83 N N 0.133 118.937 118.700 0.174 0.000 2.314 83 N HA -0.007 4.729 4.740 -0.007 0.000 0.200 83 N C -0.289 175.130 175.510 -0.152 0.000 1.135 83 N CA 0.230 53.310 53.050 0.050 0.000 0.835 83 N CB 0.144 38.657 38.487 0.043 0.000 0.989 83 N HN 0.080 nan 8.380 nan 0.000 0.478 84 N N 1.405 119.928 118.700 -0.295 0.000 2.780 84 N HA -0.204 4.532 4.740 -0.007 0.000 0.248 84 N C -1.261 174.087 175.510 -0.270 0.000 1.102 84 N CA 0.757 53.403 53.050 -0.675 0.000 0.697 84 N CB -1.219 36.390 38.487 -1.462 0.000 1.028 84 N HN 0.409 nan 8.380 nan 0.000 0.554 85 Q N 0.081 119.843 119.800 -0.063 0.000 2.245 85 Q HA 0.483 4.819 4.340 -0.007 0.000 0.256 85 Q C -0.216 175.801 176.000 0.027 0.000 0.942 85 Q CA -1.000 54.791 55.803 -0.020 0.000 0.896 85 Q CB 1.665 30.417 28.738 0.023 0.000 1.272 85 Q HN 0.352 nan 8.270 nan 0.000 0.442 86 L N 1.583 122.799 121.223 -0.012 0.000 2.331 86 L HA 0.324 4.659 4.340 -0.007 0.000 0.278 86 L C 0.229 177.053 176.870 -0.077 0.000 1.106 86 L CA 0.624 55.441 54.840 -0.037 0.000 0.824 86 L CB 0.886 42.909 42.059 -0.060 0.000 1.142 86 L HN 0.834 nan 8.230 nan 0.000 0.443 87 A N 3.494 126.182 122.820 -0.220 0.000 1.973 87 A HA 0.704 5.020 4.320 -0.007 0.000 0.210 87 A C 0.888 178.123 177.584 -0.581 0.000 1.200 87 A CA 0.771 52.537 52.037 -0.452 0.000 0.707 87 A CB -0.356 18.152 19.000 -0.821 0.000 0.862 87 A HN 1.047 nan 8.150 nan 0.000 0.461 88 G N -2.393 106.060 108.800 -0.580 0.000 2.315 88 G HA2 0.442 4.397 3.960 -0.007 0.000 0.294 88 G HA3 0.442 4.397 3.960 -0.007 0.000 0.294 88 G C -1.847 172.788 174.900 -0.441 0.000 1.300 88 G CA 0.047 44.928 45.100 -0.364 0.000 0.843 88 G HN 0.638 nan 8.290 nan 0.000 0.527 89 V N 1.016 120.721 119.914 -0.348 0.000 2.531 89 V HA 0.713 4.829 4.120 -0.007 0.000 0.301 89 V C 0.248 176.198 176.094 -0.240 0.000 1.034 89 V CA -0.557 61.517 62.300 -0.378 0.000 0.865 89 V CB 1.073 32.559 31.823 -0.562 0.000 0.995 89 V HN 1.027 nan 8.190 nan 0.000 0.424 90 I N 1.046 121.455 120.570 -0.269 0.000 2.957 90 I HA 0.945 5.111 4.170 -0.007 0.000 0.310 90 I C -0.496 175.623 176.117 0.003 0.000 1.063 90 I CA -0.481 60.705 61.300 -0.189 0.000 1.033 90 I CB 2.670 40.464 38.000 -0.343 0.000 1.230 90 I HN 0.550 nan 8.210 nan 0.000 0.447 91 T N 2.098 116.779 114.554 0.212 0.000 2.909 91 T HA 0.717 5.062 4.350 -0.007 0.000 0.299 91 T C -0.574 174.371 174.700 0.408 0.000 1.073 91 T CA -0.347 61.930 62.100 0.296 0.000 0.999 91 T CB 1.512 70.471 68.868 0.152 0.000 1.098 91 T HN 0.988 nan 8.240 nan 0.000 0.477 92 A N 2.730 125.677 122.820 0.213 0.000 2.407 92 A HA 0.601 4.916 4.320 -0.007 0.000 0.248 92 A C 0.952 178.499 177.584 -0.061 0.000 1.082 92 A CA 0.057 52.001 52.037 -0.156 0.000 0.785 92 A CB -0.123 18.729 19.000 -0.246 0.000 1.020 92 A HN 1.012 nan 8.150 nan 0.000 0.489 99 N N -0.024 118.450 118.700 -0.377 0.000 2.295 99 N HA 0.703 5.438 4.740 -0.007 0.000 0.293 99 N C -1.813 173.511 175.510 -0.310 0.000 1.040 99 N CA -0.132 52.839 53.050 -0.132 0.000 0.840 99 N CB 1.790 40.251 38.487 -0.043 0.000 1.468 99 N HN 0.221 nan 8.380 nan 0.000 0.478 100 F N -0.242 119.840 119.950 0.219 0.000 2.640 100 F HA 0.628 5.151 4.527 -0.006 0.000 0.324 100 F C 0.263 176.315 175.800 0.419 0.000 1.077 100 F CA -1.013 57.156 58.000 0.281 0.000 0.965 100 F CB 1.440 40.650 39.000 0.350 0.000 1.351 100 F HN 0.103 nan 8.300 nan 0.000 0.487 101 V N -2.066 118.177 119.914 0.550 0.000 2.914 101 V HA 0.594 4.710 4.120 -0.007 0.000 0.314 101 V C -0.666 175.482 176.094 0.090 0.000 1.084 101 V CA -1.026 61.514 62.300 0.400 0.000 0.963 101 V CB 1.758 33.711 31.823 0.217 0.000 1.025 101 V HN 0.753 nan 8.190 nan 0.000 0.432 102 E N 0.723 120.779 120.200 -0.241 0.000 2.366 102 E HA 0.300 4.645 4.350 -0.007 0.000 0.266 102 E C -0.649 175.902 176.600 -0.082 0.000 1.051 102 E CA -0.382 55.795 56.400 -0.373 0.000 0.884 102 E CB 1.466 30.945 29.700 -0.368 0.000 1.006 102 E HN 0.846 nan 8.360 nan 0.000 0.417 103 c N 2.275 120.866 118.600 -0.014 0.000 2.605 103 c HA 0.149 4.715 4.570 -0.007 0.000 0.404 103 c C 1.137 175.277 174.090 0.085 0.000 1.284 103 c CA -0.348 56.032 56.329 0.085 0.000 2.199 103 c CB 0.313 42.925 42.510 0.171 0.000 2.647 103 c HN 0.677 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.589 114.554 0.059 0.000 3.816 104 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 104 T CA 0.000 62.106 62.100 0.009 0.000 1.349 104 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658