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 1hyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDASTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 c N 1.098 119.674 118.600 -0.041 0.000 2.388 2 c HA 0.495 5.069 4.570 0.008 0.000 0.362 2 c C 1.200 175.241 174.090 -0.082 0.000 1.266 2 c CA -0.320 55.984 56.329 -0.040 0.000 2.028 2 c CB 0.409 42.901 42.510 -0.029 0.000 2.440 2 c HN 0.865 nan 8.230 nan 0.000 0.547 3 D N -0.106 120.222 120.400 -0.120 0.000 2.213 3 D HA 0.019 4.664 4.640 0.008 0.000 0.205 3 D C -0.411 175.553 176.300 -0.559 0.000 0.961 3 D CA 1.562 55.355 54.000 -0.345 0.000 0.853 3 D CB 0.214 40.774 40.800 -0.400 0.000 0.967 3 D HN 0.648 nan 8.370 nan 0.000 0.496 4 Y N -0.295 120.041 120.300 0.060 0.000 2.373 4 Y HA 0.310 4.863 4.550 0.005 0.000 0.336 4 Y C -0.259 175.690 175.900 0.081 0.000 0.979 4 Y CA -0.780 57.366 58.100 0.077 0.000 1.080 4 Y CB 2.162 40.694 38.460 0.120 0.000 1.190 4 Y HN -0.422 nan 8.280 nan 0.000 0.446 5 T N 2.932 117.592 114.554 0.178 0.000 2.809 5 T HA 0.333 4.687 4.350 0.008 0.000 0.296 5 T C -0.830 173.936 174.700 0.109 0.000 1.015 5 T CA -0.413 61.741 62.100 0.090 0.000 0.954 5 T CB 0.015 68.903 68.868 0.033 0.000 0.950 5 T HN 0.659 nan 8.240 nan 0.000 0.450 6 c N 4.309 122.976 118.600 0.112 0.000 2.170 6 c HA 0.727 5.302 4.570 0.008 0.000 0.339 6 c C 1.705 175.837 174.090 0.070 0.000 1.056 6 c CA -0.160 56.242 56.329 0.122 0.000 1.535 6 c CB -1.247 41.393 42.510 0.218 0.000 1.785 6 c HN 1.276 nan 8.230 nan 0.000 0.440 7 G N 3.804 112.638 108.800 0.056 0.000 2.601 7 G HA2 -0.302 3.663 3.960 0.008 0.000 0.306 7 G HA3 -0.302 3.663 3.960 0.008 0.000 0.306 7 G C 1.112 176.019 174.900 0.013 0.000 1.172 7 G CA 0.689 45.812 45.100 0.039 0.000 0.966 7 G HN 0.599 nan 8.290 nan 0.000 0.542 8 S N 1.773 117.473 115.700 -0.001 0.000 2.524 8 S HA 0.235 4.709 4.470 0.008 0.000 0.215 8 S C 0.582 175.139 174.600 -0.071 0.000 0.986 8 S CA -0.079 58.105 58.200 -0.026 0.000 0.911 8 S CB 0.126 63.317 63.200 -0.016 0.000 0.805 8 S HN 0.565 nan 8.310 nan 0.000 0.501 9 N N 1.495 120.137 118.700 -0.098 0.000 2.499 9 N HA 0.222 4.967 4.740 0.008 0.000 0.281 9 N C -0.921 174.345 175.510 -0.406 0.000 1.098 9 N CA -0.067 52.825 53.050 -0.262 0.000 0.979 9 N CB 1.241 39.571 38.487 -0.261 0.000 1.121 9 N HN 0.145 nan 8.380 nan 0.000 0.466 10 c N 4.373 122.674 118.600 -0.499 0.000 2.298 10 c HA 0.569 5.143 4.570 0.008 0.000 0.323 10 c C -1.126 172.661 174.090 -0.505 0.000 1.284 10 c CA -0.533 55.573 56.329 -0.371 0.000 1.577 10 c CB -1.601 40.800 42.510 -0.182 0.000 2.249 10 c HN 0.566 nan 8.230 nan 0.000 0.497 11 Y N 3.374 123.719 120.300 0.075 0.000 2.485 11 Y HA 0.594 5.149 4.550 0.009 0.000 0.345 11 Y C 0.662 176.629 175.900 0.112 0.000 0.998 11 Y CA -0.521 57.641 58.100 0.104 0.000 1.059 11 Y CB 1.841 40.389 38.460 0.146 0.000 1.234 11 Y HN 0.724 nan 8.280 nan 0.000 0.461 12 S N -0.673 115.186 115.700 0.265 0.000 2.722 12 S HA 0.312 4.787 4.470 0.008 0.000 0.292 12 S C 1.024 175.745 174.600 0.202 0.000 1.135 12 S CA -0.094 58.195 58.200 0.149 0.000 1.003 12 S CB 1.363 64.616 63.200 0.088 0.000 1.067 12 S HN 0.747 nan 8.310 nan 0.000 0.546 13 S N 1.146 116.918 115.700 0.120 0.000 2.400 13 S HA -0.187 4.288 4.470 0.008 0.000 0.232 13 S C 1.975 176.647 174.600 0.120 0.000 1.025 13 S CA 1.444 59.741 58.200 0.162 0.000 0.993 13 S CB -1.439 61.801 63.200 0.066 0.000 0.808 13 S HN 1.094 nan 8.310 nan 0.000 0.478 14 S N 2.212 117.962 115.700 0.083 0.000 2.383 14 S HA -0.149 4.326 4.470 0.008 0.000 0.227 14 S C 1.500 176.140 174.600 0.066 0.000 1.026 14 S CA 1.115 59.350 58.200 0.059 0.000 0.981 14 S CB -0.710 62.518 63.200 0.046 0.000 0.818 14 S HN 0.492 nan 8.310 nan 0.000 0.472 15 D N 2.479 122.940 120.400 0.103 0.000 2.117 15 D HA 0.015 4.660 4.640 0.008 0.000 0.197 15 D C 2.310 178.625 176.300 0.025 0.000 0.987 15 D CA 1.460 55.519 54.000 0.099 0.000 0.829 15 D CB -0.597 40.327 40.800 0.207 0.000 0.961 15 D HN 0.567 nan 8.370 nan 0.000 0.460 16 A N 0.761 123.595 122.820 0.024 0.000 1.902 16 A HA -0.134 4.191 4.320 0.008 0.000 0.217 16 A C 2.478 180.036 177.584 -0.043 0.000 1.181 16 A CA 1.699 53.694 52.037 -0.070 0.000 0.623 16 A CB -0.495 18.460 19.000 -0.075 0.000 0.818 16 A HN 0.140 nan 8.150 nan 0.000 0.443 17 S N -0.472 115.224 115.700 -0.008 0.000 2.383 17 S HA -0.112 4.362 4.470 0.008 0.000 0.227 17 S C 2.016 176.593 174.600 -0.038 0.000 1.026 17 S CA 1.705 59.885 58.200 -0.032 0.000 0.981 17 S CB -0.458 62.731 63.200 -0.018 0.000 0.818 17 S HN 0.702 nan 8.310 nan 0.000 0.472 18 T N 2.336 116.887 114.554 -0.005 0.000 2.737 18 T HA 0.007 4.362 4.350 0.008 0.000 0.265 18 T C 2.196 176.911 174.700 0.025 0.000 1.038 18 T CA 1.190 63.294 62.100 0.008 0.000 1.144 18 T CB -0.486 68.403 68.868 0.036 0.000 0.866 18 T HN 0.452 nan 8.240 nan 0.000 0.434 19 A N 1.328 124.185 122.820 0.061 0.000 1.877 19 A HA -0.193 4.131 4.320 0.008 0.000 0.216 19 A C 2.288 179.917 177.584 0.076 0.000 1.186 19 A CA 2.007 54.160 52.037 0.193 0.000 0.620 19 A CB -0.851 18.250 19.000 0.168 0.000 0.822 19 A HN 0.577 nan 8.150 nan 0.000 0.443 20 Q N -0.471 119.314 119.800 -0.026 0.000 2.096 20 Q HA -0.178 4.167 4.340 0.008 0.000 0.204 20 Q C 2.174 177.951 176.000 -0.372 0.000 0.982 20 Q CA 1.876 57.573 55.803 -0.177 0.000 0.850 20 Q CB -0.387 28.258 28.738 -0.155 0.000 0.901 20 Q HN 0.597 nan 8.270 nan 0.000 0.422 21 A N 0.739 123.414 122.820 -0.241 0.000 1.908 21 A HA -0.158 4.167 4.320 0.008 0.000 0.218 21 A C 2.282 179.705 177.584 -0.268 0.000 1.181 21 A CA 1.868 53.772 52.037 -0.222 0.000 0.627 21 A CB -1.026 17.896 19.000 -0.129 0.000 0.818 21 A HN 0.591 nan 8.150 nan 0.000 0.445 22 A N -0.609 122.037 122.820 -0.290 0.000 1.873 22 A HA 0.165 4.490 4.320 0.008 0.000 0.215 22 A C 2.436 179.533 177.584 -0.811 0.000 1.186 22 A CA 1.875 53.686 52.037 -0.376 0.000 0.616 22 A CB -1.399 17.514 19.000 -0.145 0.000 0.823 22 A HN 0.731 nan 8.150 nan 0.000 0.442 23 G N -1.829 106.205 108.800 -1.276 0.000 2.418 23 G HA2 -0.273 3.692 3.960 0.008 0.000 0.217 23 G HA3 -0.273 3.692 3.960 0.008 0.000 0.217 23 G C 1.569 176.102 174.900 -0.612 0.000 1.158 23 G CA 1.278 45.564 45.100 -1.357 0.000 0.771 23 G HN 0.531 nan 8.290 nan 0.000 0.545 24 Y N 1.604 121.347 120.300 -0.929 0.000 2.181 24 Y HA -0.084 4.475 4.550 0.015 0.000 0.288 24 Y C 2.751 178.451 175.900 -0.332 0.000 1.146 24 Y CA 1.997 59.652 58.100 -0.742 0.000 1.164 24 Y CB -0.119 37.867 38.460 -0.788 0.000 0.982 24 Y HN 0.187 nan 8.280 nan 0.000 0.515 25 K N 0.596 120.811 120.400 -0.308 0.000 2.032 25 K HA -0.156 4.169 4.320 0.008 0.000 0.209 25 K C 1.934 178.370 176.600 -0.273 0.000 1.048 25 K CA 2.014 58.145 56.287 -0.260 0.000 0.927 25 K CB -0.823 31.567 32.500 -0.183 0.000 0.712 25 K HN 0.464 nan 8.250 nan 0.000 0.441 26 L N -0.243 120.817 121.223 -0.272 0.000 2.083 26 L HA -0.171 4.174 4.340 0.008 0.000 0.209 26 L C 2.546 179.321 176.870 -0.157 0.000 1.083 26 L CA 1.654 56.387 54.840 -0.177 0.000 0.752 26 L CB -0.670 41.302 42.059 -0.144 0.000 0.899 26 L HN 0.422 nan 8.230 nan 0.000 0.433 27 H N 0.339 119.238 119.070 -0.285 0.000 2.321 27 H HA -0.240 4.320 4.556 0.006 0.000 0.300 27 H C 2.186 177.297 175.328 -0.362 0.000 1.087 27 H CA 2.157 58.014 56.048 -0.317 0.000 1.319 27 H CB 0.072 29.603 29.762 -0.384 0.000 1.379 27 H HN 0.320 nan 8.280 nan 0.000 0.501 28 E N -0.504 119.325 120.200 -0.618 0.000 2.150 28 E HA -0.151 4.203 4.350 0.008 0.000 0.193 28 E C 0.932 177.317 176.600 -0.358 0.000 0.985 28 E CA 1.288 57.347 56.400 -0.567 0.000 0.814 28 E CB 0.084 29.475 29.700 -0.514 0.000 0.752 28 E HN 0.585 nan 8.360 nan 0.000 0.466 29 D N -0.843 119.395 120.400 -0.271 0.000 2.340 29 D HA 0.057 4.701 4.640 0.008 0.000 0.220 29 D C 0.812 177.023 176.300 -0.148 0.000 1.039 29 D CA 0.867 54.763 54.000 -0.174 0.000 0.866 29 D CB 0.576 41.301 40.800 -0.125 0.000 0.913 29 D HN 0.345 nan 8.370 nan 0.000 0.523 30 G N 1.723 110.409 108.800 -0.189 0.000 2.246 30 G HA2 -0.287 3.678 3.960 0.008 0.000 0.273 30 G HA3 -0.287 3.678 3.960 0.008 0.000 0.273 30 G C -0.077 174.792 174.900 -0.052 0.000 1.055 30 G CA 0.174 45.197 45.100 -0.128 0.000 0.851 30 G HN 0.354 nan 8.290 nan 0.000 0.500 31 E N -0.509 119.672 120.200 -0.032 0.000 2.263 31 E HA 0.760 5.114 4.350 0.008 0.000 0.264 31 E C 0.210 176.862 176.600 0.087 0.000 0.923 31 E CA -0.313 56.100 56.400 0.022 0.000 0.802 31 E CB 1.855 31.563 29.700 0.013 0.000 1.228 31 E HN 0.432 nan 8.360 nan 0.000 0.417 32 T N -2.138 112.492 114.554 0.126 0.000 2.896 32 T HA 0.660 5.015 4.350 0.008 0.000 0.297 32 T C -1.069 173.769 174.700 0.229 0.000 1.108 32 T CA -0.819 61.410 62.100 0.214 0.000 1.004 32 T CB 1.629 70.608 68.868 0.184 0.000 1.159 32 T HN 0.286 nan 8.240 nan 0.000 0.499 33 V N 0.313 120.433 119.914 0.344 0.000 3.007 33 V HA 0.867 4.992 4.120 0.008 0.000 0.311 33 V C 0.225 176.532 176.094 0.356 0.000 1.120 33 V CA 0.909 63.385 62.300 0.293 0.000 0.980 33 V CB 1.083 33.085 31.823 0.299 0.000 1.033 33 V HN 2.136 nan 8.190 nan 0.000 0.429 34 G N 4.006 112.945 108.800 0.232 0.000 2.730 34 G HA2 -0.143 3.822 3.960 0.008 0.000 0.686 34 G HA3 -0.143 3.822 3.960 0.008 0.000 0.686 34 G C 0.456 175.457 174.900 0.169 0.000 1.343 34 G CA 0.009 45.279 45.100 0.284 0.000 0.826 34 G HN 1.411 nan 8.290 nan 0.000 0.582 35 S N 0.266 116.050 115.700 0.140 0.000 2.447 35 S HA -0.079 4.396 4.470 0.008 0.000 0.233 35 S C 1.845 176.443 174.600 -0.004 0.000 1.006 35 S CA 1.482 59.721 58.200 0.064 0.000 0.957 35 S CB -0.148 63.091 63.200 0.065 0.000 0.773 35 S HN 0.617 nan 8.310 nan 0.000 0.507 36 N N 1.098 119.759 118.700 -0.064 0.000 2.270 36 N HA 0.175 4.919 4.740 0.008 0.000 0.198 36 N C -0.368 174.885 175.510 -0.429 0.000 1.117 36 N CA 0.054 52.925 53.050 -0.299 0.000 0.845 36 N CB 0.208 38.427 38.487 -0.446 0.000 0.980 36 N HN 0.035 nan 8.380 nan 0.000 0.486 37 S N 0.913 116.510 115.700 -0.172 0.000 3.527 37 S HA -0.213 4.262 4.470 0.008 0.000 0.409 37 S C -0.674 173.969 174.600 0.073 0.000 0.900 37 S CA 0.317 58.508 58.200 -0.015 0.000 1.320 37 S CB -1.691 61.503 63.200 -0.010 0.000 0.915 37 S HN 0.318 nan 8.310 nan 0.000 0.575 38 Y N 1.668 122.195 120.300 0.378 0.000 2.320 38 Y HA 0.504 5.058 4.550 0.007 0.000 0.324 38 Y C -1.443 174.825 175.900 0.613 0.000 1.190 38 Y CA -2.152 56.219 58.100 0.452 0.000 1.215 38 Y CB 0.640 39.243 38.460 0.238 0.000 1.221 38 Y HN 0.158 nan 8.280 nan 0.000 0.486 39 P HA 0.162 nan 4.420 nan 0.000 0.281 39 P C -1.080 176.488 177.300 0.447 0.000 1.249 39 P CA 0.030 63.523 63.100 0.656 0.000 0.810 39 P CB 1.573 33.587 31.700 0.524 0.000 1.008 40 H N -0.264 119.038 119.070 0.385 0.000 2.949 40 H HA 0.419 4.980 4.556 0.009 0.000 0.356 40 H C -0.679 174.847 175.328 0.330 0.000 1.212 40 H CA -1.210 55.019 56.048 0.301 0.000 1.136 40 H CB 1.155 31.013 29.762 0.159 0.000 1.869 40 H HN 0.308 nan 8.280 nan 0.000 0.556 41 K N 0.929 121.594 120.400 0.441 0.000 2.489 41 K HA -0.046 4.279 4.320 0.008 0.000 0.278 41 K C -1.395 175.282 176.600 0.128 0.000 1.000 41 K CA -0.014 56.359 56.287 0.143 0.000 1.012 41 K CB 0.190 32.737 32.500 0.079 0.000 0.903 41 K HN 0.518 nan 8.250 nan 0.000 0.485 42 Y N 5.241 125.444 120.300 -0.161 0.000 2.369 42 Y HA 0.223 4.777 4.550 0.006 0.000 0.337 42 Y C 0.336 176.171 175.900 -0.108 0.000 0.961 42 Y CA -0.621 57.402 58.100 -0.129 0.000 1.186 42 Y CB 0.826 39.172 38.460 -0.190 0.000 1.139 42 Y HN 0.714 nan 8.280 nan 0.000 0.494 43 N N 3.764 122.035 118.700 -0.715 0.000 2.457 43 N HA -0.147 4.598 4.740 0.008 0.000 0.180 43 N C 0.031 175.160 175.510 -0.636 0.000 1.050 43 N CA 0.884 53.551 53.050 -0.638 0.000 0.906 43 N CB -0.160 37.830 38.487 -0.829 0.000 0.968 43 N HN 0.778 nan 8.380 nan 0.000 0.445 44 N N -0.014 118.008 118.700 -1.131 0.000 2.746 44 N HA -0.212 4.533 4.740 0.008 0.000 0.250 44 N C -0.079 175.261 175.510 -0.284 0.000 1.055 44 N CA 0.130 52.838 53.050 -0.570 0.000 0.699 44 N CB -1.560 36.946 38.487 0.032 0.000 0.919 44 N HN 0.177 nan 8.380 nan 0.000 0.548 45 Y N -0.060 120.093 120.300 -0.246 0.000 2.274 45 Y HA -0.075 4.481 4.550 0.010 0.000 0.290 45 Y C 2.043 177.837 175.900 -0.177 0.000 1.145 45 Y CA 1.335 59.349 58.100 -0.144 0.000 1.203 45 Y CB -0.214 38.198 38.460 -0.080 0.000 0.984 45 Y HN 0.332 nan 8.280 nan 0.000 0.533 46 E N -0.440 119.693 120.200 -0.111 0.000 2.204 46 E HA -0.003 4.352 4.350 0.008 0.000 0.195 46 E C 1.856 178.158 176.600 -0.495 0.000 0.990 46 E CA 1.039 57.193 56.400 -0.409 0.000 0.821 46 E CB -0.570 28.548 29.700 -0.970 0.000 0.750 46 E HN 0.434 nan 8.360 nan 0.000 0.477 47 G N 0.105 108.685 108.800 -0.368 0.000 2.212 47 G HA2 -0.275 3.690 3.960 0.008 0.000 0.255 47 G HA3 -0.275 3.690 3.960 0.008 0.000 0.255 47 G C -0.301 174.421 174.900 -0.296 0.000 1.062 47 G CA -0.190 44.761 45.100 -0.247 0.000 0.815 47 G HN 0.108 nan 8.290 nan 0.000 0.497 48 F N 0.598 120.375 119.950 -0.288 0.000 2.518 48 F HA 0.289 4.820 4.527 0.006 0.000 0.359 48 F C 1.079 176.491 175.800 -0.647 0.000 1.118 48 F CA -0.827 56.837 58.000 -0.560 0.000 1.287 48 F CB 0.650 39.034 39.000 -1.027 0.000 1.132 48 F HN 0.033 nan 8.300 nan 0.000 0.587 49 D N 3.737 123.991 120.400 -0.244 0.000 2.563 49 D HA 0.102 4.747 4.640 0.008 0.000 0.222 49 D C -0.388 175.845 176.300 -0.112 0.000 1.145 49 D CA -0.023 53.888 54.000 -0.147 0.000 1.001 49 D CB -0.142 40.635 40.800 -0.038 0.000 1.049 49 D HN 0.069 nan 8.370 nan 0.000 0.515 50 F N 0.813 120.793 119.950 0.050 0.000 2.459 50 F HA -0.016 4.515 4.527 0.006 0.000 0.346 50 F C 2.241 178.077 175.800 0.060 0.000 1.128 50 F CA -0.644 57.354 58.000 -0.003 0.000 1.268 50 F CB 0.709 39.632 39.000 -0.129 0.000 1.161 50 F HN 0.071 nan 8.300 nan 0.000 0.583 51 S N 0.075 115.924 115.700 0.248 0.000 2.496 51 S HA 0.101 4.576 4.470 0.008 0.000 0.224 51 S C 0.387 175.085 174.600 0.162 0.000 0.996 51 S CA 0.292 58.588 58.200 0.160 0.000 0.927 51 S CB -0.822 62.442 63.200 0.108 0.000 0.774 51 S HN 0.438 nan 8.310 nan 0.000 0.524 52 V N 1.038 121.075 119.914 0.204 0.000 2.837 52 V HA 0.779 4.904 4.120 0.008 0.000 0.310 52 V C 0.207 176.465 176.094 0.273 0.000 1.059 52 V CA -0.771 61.640 62.300 0.185 0.000 1.004 52 V CB 1.272 33.180 31.823 0.141 0.000 1.045 52 V HN 0.405 nan 8.190 nan 0.000 0.465 53 S N 2.674 118.465 115.700 0.151 0.000 2.603 53 S HA 0.530 5.004 4.470 0.008 0.000 0.268 53 S C 0.405 174.898 174.600 -0.178 0.000 1.317 53 S CA 0.013 58.247 58.200 0.056 0.000 1.012 53 S CB 0.934 64.139 63.200 0.007 0.000 0.926 53 S HN 1.747 nan 8.310 nan 0.000 0.539 54 S N 0.838 116.236 115.700 -0.504 0.000 2.661 54 S HA 0.567 5.041 4.470 0.008 0.000 0.265 54 S C -2.739 171.598 174.600 -0.439 0.000 1.225 54 S CA -1.146 56.435 58.200 -1.032 0.000 0.986 54 S CB -1.015 61.600 63.200 -0.975 0.000 1.008 54 S HN 0.638 nan 8.310 nan 0.000 0.565 55 P HA 0.315 nan 4.420 nan 0.000 0.269 55 P C -1.229 175.634 177.300 -0.727 0.000 1.215 55 P CA -0.065 62.704 63.100 -0.551 0.000 0.780 55 P CB 0.083 31.571 31.700 -0.354 0.000 0.898 56 Y N 0.334 120.343 120.300 -0.484 0.000 2.509 56 Y HA 0.579 5.131 4.550 0.004 0.000 0.341 56 Y C -0.213 175.159 175.900 -0.881 0.000 1.038 56 Y CA -0.271 57.530 58.100 -0.499 0.000 1.089 56 Y CB 1.219 39.581 38.460 -0.164 0.000 1.241 56 Y HN 0.308 nan 8.280 nan 0.000 0.468 57 Y N -0.319 119.780 120.300 -0.335 0.000 2.492 57 Y HA 0.421 4.973 4.550 0.003 0.000 0.346 57 Y C -0.527 174.950 175.900 -0.705 0.000 0.997 57 Y CA -1.560 56.210 58.100 -0.551 0.000 1.025 57 Y CB 2.072 39.998 38.460 -0.890 0.000 1.263 57 Y HN 0.559 nan 8.280 nan 0.000 0.454 58 E N 2.480 122.495 120.200 -0.309 0.000 2.207 58 E HA 0.460 4.815 4.350 0.008 0.000 0.270 58 E C -1.534 175.031 176.600 -0.058 0.000 0.927 58 E CA -0.885 55.320 56.400 -0.325 0.000 0.799 58 E CB 2.937 32.426 29.700 -0.351 0.000 1.172 58 E HN 0.677 nan 8.360 nan 0.000 0.404 59 W N 3.143 124.268 121.300 -0.293 0.000 3.274 59 W HA 0.346 5.012 4.660 0.010 0.000 0.327 59 W C -3.161 173.112 176.519 -0.409 0.000 1.172 59 W CA -2.302 54.907 57.345 -0.226 0.000 1.217 59 W CB 2.042 31.563 29.460 0.101 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.206 nan 4.420 nan 0.000 0.271 60 P C -0.650 176.215 177.300 -0.725 0.000 1.216 60 P CA 0.257 62.718 63.100 -1.065 0.000 0.776 60 P CB 1.217 32.038 31.700 -1.465 0.000 0.881 61 I N 3.194 123.489 120.570 -0.459 0.000 2.436 61 I HA 0.348 4.522 4.170 0.008 0.000 0.289 61 I C -1.237 174.742 176.117 -0.231 0.000 1.010 61 I CA -1.037 60.056 61.300 -0.346 0.000 1.098 61 I CB 0.821 38.499 38.000 -0.536 0.000 1.266 61 I HN 0.106 nan 8.210 nan 0.000 0.434 62 L N 6.458 127.644 121.223 -0.062 0.000 2.309 62 L HA 0.387 4.731 4.340 0.008 0.000 0.282 62 L C 1.411 178.436 176.870 0.258 0.000 1.036 62 L CA -0.519 54.370 54.840 0.081 0.000 0.806 62 L CB 1.901 44.005 42.059 0.075 0.000 1.220 62 L HN 0.743 nan 8.230 nan 0.000 0.429 63 S N -0.715 115.141 115.700 0.259 0.000 2.474 63 S HA -0.153 4.322 4.470 0.008 0.000 0.235 63 S C 1.725 176.391 174.600 0.111 0.000 0.997 63 S CA 0.885 59.197 58.200 0.187 0.000 0.949 63 S CB -0.293 62.937 63.200 0.051 0.000 0.766 63 S HN 0.808 nan 8.310 nan 0.000 0.517 64 S N 0.756 116.518 115.700 0.104 0.000 2.481 64 S HA 0.333 4.808 4.470 0.008 0.000 0.231 64 S C 1.822 176.471 174.600 0.083 0.000 0.996 64 S CA 0.734 58.978 58.200 0.074 0.000 0.942 64 S CB -0.868 62.371 63.200 0.064 0.000 0.768 64 S HN 1.444 nan 8.310 nan 0.000 0.520 65 G N 0.830 109.701 108.800 0.118 0.000 2.195 65 G HA2 -0.193 3.772 3.960 0.008 0.000 0.246 65 G HA3 -0.193 3.772 3.960 0.008 0.000 0.246 65 G C -0.278 174.679 174.900 0.095 0.000 0.984 65 G CA 0.160 45.328 45.100 0.114 0.000 0.633 65 G HN 0.560 nan 8.290 nan 0.000 0.525 66 D N 0.069 120.522 120.400 0.089 0.000 2.354 66 D HA 0.479 5.124 4.640 0.008 0.000 0.247 66 D C 0.656 177.022 176.300 0.110 0.000 1.138 66 D CA -0.182 53.869 54.000 0.084 0.000 0.958 66 D CB 1.896 42.736 40.800 0.068 0.000 1.144 66 D HN 0.094 nan 8.370 nan 0.000 0.458 67 V N 1.563 121.554 119.914 0.128 0.000 2.546 67 V HA -0.021 4.103 4.120 0.008 0.000 0.284 67 V C -0.011 176.211 176.094 0.213 0.000 1.050 67 V CA -0.614 61.812 62.300 0.210 0.000 0.981 67 V CB 0.698 32.657 31.823 0.225 0.000 0.990 67 V HN 0.383 nan 8.190 nan 0.000 0.474 68 Y N 4.139 124.489 120.300 0.084 0.000 2.717 68 Y HA 0.154 4.709 4.550 0.008 0.000 0.330 68 Y C 1.220 177.175 175.900 0.092 0.000 1.217 68 Y CA 0.628 58.675 58.100 -0.088 0.000 1.506 68 Y CB 0.935 39.032 38.460 -0.604 0.000 1.268 68 Y HN 0.715 nan 8.280 nan 0.000 0.561 69 S N 2.876 118.240 115.700 -0.560 0.000 2.960 69 S HA 0.623 5.098 4.470 0.008 0.000 0.256 69 S C 0.245 174.542 174.600 -0.506 0.000 1.017 69 S CA -0.041 57.955 58.200 -0.340 0.000 1.144 69 S CB -0.153 62.978 63.200 -0.115 0.000 1.109 69 S HN 1.517 nan 8.310 nan 0.000 0.638 70 G N -0.394 107.733 108.800 -1.121 0.000 2.354 70 G HA2 0.475 4.440 3.960 0.008 0.000 0.582 70 G HA3 0.475 4.440 3.960 0.008 0.000 0.582 70 G C 0.152 174.858 174.900 -0.325 0.000 1.316 70 G CA -0.114 44.638 45.100 -0.580 0.000 0.995 70 G HN 1.887 nan 8.290 nan 0.000 0.573 71 G N -1.132 107.658 108.800 -0.016 0.000 2.642 71 G HA2 0.261 4.226 3.960 0.008 0.000 0.231 71 G HA3 0.261 4.226 3.960 0.008 0.000 0.231 71 G C 0.626 175.664 174.900 0.229 0.000 1.338 71 G CA 0.871 46.019 45.100 0.080 0.000 0.883 71 G HN 2.325 nan 8.290 nan 0.000 0.570 72 S N 1.683 117.491 115.700 0.180 0.000 2.498 72 S HA 0.462 4.937 4.470 0.008 0.000 0.281 72 S C 0.141 174.870 174.600 0.215 0.000 1.265 72 S CA 0.015 58.321 58.200 0.177 0.000 1.071 72 S CB 0.951 64.213 63.200 0.104 0.000 0.894 72 S HN 0.652 nan 8.310 nan 0.000 0.491 73 P HA 0.195 nan 4.420 nan 0.000 0.236 73 P C 0.932 178.137 177.300 -0.159 0.000 1.177 73 P CA 0.739 63.696 63.100 -0.238 0.000 0.773 73 P CB -0.529 30.932 31.700 -0.398 0.000 0.878 74 G N 0.507 109.298 108.800 -0.014 0.000 2.693 74 G HA2 -0.125 3.840 3.960 0.008 0.000 0.226 74 G HA3 -0.125 3.840 3.960 0.008 0.000 0.226 74 G C 0.719 175.648 174.900 0.047 0.000 1.354 74 G CA -0.109 45.001 45.100 0.016 0.000 0.873 74 G HN 0.362 nan 8.290 nan 0.000 0.562 75 A N -0.791 122.078 122.820 0.082 0.000 2.303 75 A HA 0.457 4.781 4.320 0.008 0.000 0.217 75 A C 0.630 178.282 177.584 0.114 0.000 1.205 75 A CA 1.392 53.527 52.037 0.163 0.000 0.875 75 A CB 0.107 19.206 19.000 0.164 0.000 0.910 75 A HN 0.632 nan 8.150 nan 0.000 0.501 76 D N 0.647 121.061 120.400 0.023 0.000 2.193 76 D HA 0.562 5.207 4.640 0.008 0.000 0.249 76 D C -0.134 176.030 176.300 -0.226 0.000 1.034 76 D CA -0.065 53.902 54.000 -0.056 0.000 0.902 76 D CB 1.062 41.866 40.800 0.006 0.000 1.182 76 D HN 0.067 nan 8.370 nan 0.000 0.436 77 R N 0.242 120.557 120.500 -0.309 0.000 2.698 77 R HA 0.486 4.831 4.340 0.008 0.000 0.275 77 R C -0.789 175.244 176.300 -0.445 0.000 1.001 77 R CA -0.954 54.895 56.100 -0.419 0.000 0.896 77 R CB 1.775 31.777 30.300 -0.496 0.000 1.218 77 R HN 0.341 nan 8.270 nan 0.000 0.462 78 V N -1.031 118.673 119.914 -0.350 0.000 2.532 78 V HA 0.718 4.843 4.120 0.008 0.000 0.295 78 V C -0.034 175.865 176.094 -0.325 0.000 1.041 78 V CA -0.783 61.327 62.300 -0.318 0.000 0.926 78 V CB 1.922 33.660 31.823 -0.141 0.000 0.992 78 V HN 0.363 nan 8.190 nan 0.000 0.457 79 V N 5.848 125.491 119.914 -0.452 0.000 2.448 79 V HA 0.689 4.814 4.120 0.008 0.000 0.295 79 V C -0.313 175.564 176.094 -0.361 0.000 1.025 79 V CA -0.272 61.681 62.300 -0.578 0.000 0.859 79 V CB 0.969 32.224 31.823 -0.947 0.000 0.988 79 V HN 0.991 nan 8.190 nan 0.000 0.431 80 F N 2.883 122.728 119.950 -0.176 0.000 2.620 80 F HA 0.885 5.413 4.527 0.002 0.000 0.320 80 F C -0.315 175.536 175.800 0.085 0.000 1.069 80 F CA -1.207 56.745 58.000 -0.081 0.000 0.953 80 F CB 1.294 40.260 39.000 -0.056 0.000 1.322 80 F HN 0.492 nan 8.300 nan 0.000 0.479 81 N N -0.479 118.448 118.700 0.378 0.000 2.725 81 N HA 0.277 5.022 4.740 0.008 0.000 0.312 81 N C 0.382 176.167 175.510 0.459 0.000 1.295 81 N CA -0.503 52.731 53.050 0.307 0.000 0.914 81 N CB 0.278 38.858 38.487 0.155 0.000 1.177 81 N HN 0.737 nan 8.380 nan 0.000 0.601 82 E N -0.745 119.665 120.200 0.351 0.000 2.204 82 E HA -0.043 4.311 4.350 0.008 0.000 0.195 82 E C 0.201 177.015 176.600 0.357 0.000 0.990 82 E CA 1.226 57.882 56.400 0.427 0.000 0.821 82 E CB -0.441 29.438 29.700 0.299 0.000 0.750 82 E HN 0.666 nan 8.360 nan 0.000 0.477 83 N N 0.278 119.083 118.700 0.175 0.000 2.314 83 N HA 0.039 4.783 4.740 0.008 0.000 0.200 83 N C -0.461 174.950 175.510 -0.164 0.000 1.135 83 N CA 0.150 53.225 53.050 0.042 0.000 0.835 83 N CB -0.129 38.374 38.487 0.026 0.000 0.989 83 N HN 0.207 nan 8.380 nan 0.000 0.478 84 N N 1.299 119.814 118.700 -0.308 0.000 2.740 84 N HA -0.211 4.534 4.740 0.008 0.000 0.248 84 N C -1.181 174.135 175.510 -0.323 0.000 1.062 84 N CA 0.172 52.781 53.050 -0.735 0.000 0.704 84 N CB -0.441 37.195 38.487 -1.418 0.000 0.968 84 N HN 0.425 nan 8.380 nan 0.000 0.547 85 Q N 0.678 120.418 119.800 -0.101 0.000 2.274 85 Q HA 0.409 4.754 4.340 0.008 0.000 0.260 85 Q C -0.407 175.585 176.000 -0.013 0.000 0.974 85 Q CA -0.859 54.911 55.803 -0.055 0.000 0.876 85 Q CB 2.069 30.801 28.738 -0.010 0.000 1.297 85 Q HN 0.262 nan 8.270 nan 0.000 0.446 86 L N 1.800 122.995 121.223 -0.047 0.000 2.361 86 L HA 0.246 4.591 4.340 0.008 0.000 0.278 86 L C 0.360 177.147 176.870 -0.138 0.000 1.113 86 L CA 0.652 55.446 54.840 -0.078 0.000 0.849 86 L CB 0.769 42.780 42.059 -0.081 0.000 1.155 86 L HN 0.863 nan 8.230 nan 0.000 0.452 87 A N 3.671 126.308 122.820 -0.305 0.000 1.924 87 A HA 0.666 4.991 4.320 0.008 0.000 0.211 87 A C 0.922 178.181 177.584 -0.542 0.000 1.198 87 A CA 0.870 52.574 52.037 -0.555 0.000 0.657 87 A CB -0.421 17.845 19.000 -1.224 0.000 0.852 87 A HN 0.985 nan 8.150 nan 0.000 0.454 88 G N -2.576 105.887 108.800 -0.562 0.000 2.322 88 G HA2 0.444 4.409 3.960 0.008 0.000 0.295 88 G HA3 0.444 4.409 3.960 0.008 0.000 0.295 88 G C -1.837 172.750 174.900 -0.522 0.000 1.369 88 G CA 0.007 44.868 45.100 -0.399 0.000 0.821 88 G HN 0.558 nan 8.290 nan 0.000 0.536 89 V N 1.205 120.809 119.914 -0.518 0.000 2.487 89 V HA 0.712 4.837 4.120 0.008 0.000 0.298 89 V C 0.341 176.190 176.094 -0.408 0.000 1.028 89 V CA -0.535 61.429 62.300 -0.558 0.000 0.860 89 V CB 0.944 32.300 31.823 -0.778 0.000 0.991 89 V HN 0.932 nan 8.190 nan 0.000 0.427 90 I N 1.387 121.696 120.570 -0.435 0.000 3.108 90 I HA 0.967 5.142 4.170 0.008 0.000 0.312 90 I C -0.509 175.513 176.117 -0.157 0.000 1.095 90 I CA -0.532 60.560 61.300 -0.346 0.000 1.000 90 I CB 2.685 40.346 38.000 -0.566 0.000 1.229 90 I HN 0.570 nan 8.210 nan 0.000 0.454 91 T N -0.559 114.053 114.554 0.097 0.000 2.889 91 T HA 0.386 4.741 4.350 0.008 0.000 0.315 91 T C 0.023 174.892 174.700 0.282 0.000 1.291 91 T CA -0.385 61.831 62.100 0.193 0.000 1.028 91 T CB 1.282 70.223 68.868 0.122 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.528 120.715 119.070 0.195 0.000 2.535 92 H HA 0.172 4.734 4.556 0.009 0.000 0.273 92 H C 0.773 176.117 175.328 0.025 0.000 0.983 92 H CA 0.609 56.640 56.048 -0.028 0.000 1.238 92 H CB 0.093 29.774 29.762 -0.135 0.000 1.412 92 H HN 0.480 nan 8.280 nan 0.000 0.562 93 T N 0.342 114.999 114.554 0.172 0.000 2.867 93 T HA 0.253 4.607 4.350 0.008 0.000 0.297 93 T C 1.231 175.992 174.700 0.101 0.000 0.989 93 T CA 0.897 63.065 62.100 0.114 0.000 1.159 93 T CB 0.512 69.437 68.868 0.095 0.000 0.928 93 T HN 0.620 nan 8.240 nan 0.000 0.538 94 G N 1.997 110.844 108.800 0.078 0.000 2.179 94 G HA2 -0.038 3.926 3.960 0.008 0.000 0.260 94 G HA3 -0.038 3.926 3.960 0.008 0.000 0.260 94 G C 0.139 175.086 174.900 0.079 0.000 0.977 94 G CA -0.097 45.045 45.100 0.070 0.000 0.641 94 G HN 1.165 nan 8.290 nan 0.000 0.533 95 A N 0.055 122.929 122.820 0.090 0.000 2.340 95 A HA 0.880 5.205 4.320 0.008 0.000 0.331 95 A C 0.529 178.144 177.584 0.052 0.000 1.140 95 A CA 0.653 52.745 52.037 0.091 0.000 0.801 95 A CB 1.163 20.245 19.000 0.137 0.000 1.234 95 A HN 1.821 nan 8.150 nan 0.000 0.469 96 S N 1.485 117.208 115.700 0.038 0.000 2.565 96 S HA 0.566 5.040 4.470 0.008 0.000 0.276 96 S C 1.043 175.636 174.600 -0.011 0.000 1.326 96 S CA 0.164 58.370 58.200 0.010 0.000 1.045 96 S CB 0.577 63.782 63.200 0.009 0.000 0.918 96 S HN 2.617 nan 8.310 nan 0.000 0.505 97 G N 2.982 111.760 108.800 -0.037 0.000 2.634 97 G HA2 -0.363 3.601 3.960 0.008 0.000 0.309 97 G HA3 -0.363 3.601 3.960 0.008 0.000 0.309 97 G C 0.290 175.108 174.900 -0.136 0.000 1.265 97 G CA 0.548 45.606 45.100 -0.070 0.000 0.998 97 G HN 0.893 nan 8.290 nan 0.000 0.551 98 N N 1.758 120.376 118.700 -0.136 0.000 2.276 98 N HA 0.106 4.851 4.740 0.008 0.000 0.212 98 N C 0.291 175.752 175.510 -0.081 0.000 1.127 98 N CA -0.441 52.466 53.050 -0.238 0.000 0.834 98 N CB 0.023 38.428 38.487 -0.137 0.000 1.014 98 N HN 0.334 nan 8.380 nan 0.000 0.491 99 N N 0.551 119.247 118.700 -0.006 0.000 2.347 99 N HA 0.219 4.964 4.740 0.008 0.000 0.253 99 N C -0.690 174.835 175.510 0.026 0.000 1.274 99 N CA 0.526 53.619 53.050 0.071 0.000 0.941 99 N CB 0.595 39.139 38.487 0.094 0.000 1.200 99 N HN -0.073 nan 8.380 nan 0.000 0.514 100 F N -0.632 119.486 119.950 0.281 0.000 2.577 100 F HA 0.478 5.012 4.527 0.011 0.000 0.318 100 F C 0.227 176.241 175.800 0.356 0.000 1.065 100 F CA -0.866 57.288 58.000 0.257 0.000 0.929 100 F CB 1.534 40.712 39.000 0.297 0.000 1.237 100 F HN 0.109 nan 8.300 nan 0.000 0.468 101 V N -1.608 118.609 119.914 0.505 0.000 3.040 101 V HA 0.625 4.750 4.120 0.008 0.000 0.312 101 V C -0.658 175.524 176.094 0.146 0.000 1.115 101 V CA -1.084 61.450 62.300 0.392 0.000 0.998 101 V CB 1.790 33.751 31.823 0.230 0.000 1.042 101 V HN 0.749 nan 8.190 nan 0.000 0.433 102 E N 0.641 120.807 120.200 -0.057 0.000 2.349 102 E HA 0.374 4.728 4.350 0.008 0.000 0.265 102 E C -0.809 175.756 176.600 -0.059 0.000 1.064 102 E CA -0.463 55.792 56.400 -0.243 0.000 0.886 102 E CB 1.444 30.930 29.700 -0.358 0.000 1.036 102 E HN 0.834 nan 8.360 nan 0.000 0.413 103 c N 2.256 120.829 118.600 -0.046 0.000 2.463 103 c HA 0.341 4.915 4.570 0.008 0.000 0.380 103 c C 1.007 175.155 174.090 0.097 0.000 1.264 103 c CA -0.563 55.800 56.329 0.057 0.000 2.161 103 c CB -0.102 42.470 42.510 0.103 0.000 2.515 103 c HN 0.733 nan 8.230 nan 0.000 0.565 104 T N 0.000 114.607 114.554 0.089 0.000 3.816 104 T HA 0.000 4.355 4.350 0.008 0.000 0.228 104 T CA 0.000 62.138 62.100 0.064 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658