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 5rnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ 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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 c N 1.476 120.071 118.600 -0.008 0.000 2.303 2 c HA 0.542 5.112 4.570 0.001 0.000 0.326 2 c C 1.146 175.236 174.090 0.001 0.000 1.285 2 c CA -0.668 55.670 56.329 0.015 0.000 1.675 2 c CB 0.469 42.987 42.510 0.012 0.000 2.289 2 c HN 0.862 nan 8.230 nan 0.000 0.512 3 D N 0.430 120.834 120.400 0.007 0.000 2.221 3 D HA -0.099 4.542 4.640 0.001 0.000 0.204 3 D C -0.203 175.931 176.300 -0.277 0.000 0.982 3 D CA 1.876 55.797 54.000 -0.133 0.000 0.857 3 D CB 0.110 40.856 40.800 -0.089 0.000 0.934 3 D HN 0.734 nan 8.370 nan 0.000 0.475 4 Y N -1.527 118.817 120.300 0.073 0.000 2.479 4 Y HA 0.306 4.857 4.550 0.001 0.000 0.338 4 Y C -0.070 175.889 175.900 0.097 0.000 1.055 4 Y CA -0.903 57.249 58.100 0.087 0.000 1.023 4 Y CB 2.379 40.905 38.460 0.110 0.000 1.287 4 Y HN -0.413 nan 8.280 nan 0.000 0.447 5 T N 2.389 117.070 114.554 0.213 0.000 2.879 5 T HA 0.578 4.929 4.350 0.001 0.000 0.290 5 T C -1.496 173.273 174.700 0.114 0.000 0.993 5 T CA -0.389 61.774 62.100 0.105 0.000 0.975 5 T CB 0.045 68.932 68.868 0.032 0.000 0.981 5 T HN 0.732 nan 8.240 nan 0.000 0.439 6 c N 4.891 123.551 118.600 0.100 0.000 2.301 6 c HA 0.805 5.376 4.570 0.001 0.000 0.313 6 c C 1.787 175.909 174.090 0.054 0.000 1.121 6 c CA -0.120 56.274 56.329 0.108 0.000 1.507 6 c CB -0.713 41.904 42.510 0.180 0.000 1.975 6 c HN 1.366 nan 8.230 nan 0.000 0.425 7 G N 4.004 112.832 108.800 0.047 0.000 3.099 7 G HA2 -0.328 3.633 3.960 0.001 0.000 0.331 7 G HA3 -0.328 3.633 3.960 0.001 0.000 0.331 7 G C 0.979 175.879 174.900 0.000 0.000 1.216 7 G CA 0.915 46.031 45.100 0.028 0.000 0.977 7 G HN 0.791 nan 8.290 nan 0.000 0.600 8 S N 1.112 116.800 115.700 -0.019 0.000 2.603 8 S HA 0.293 4.764 4.470 0.001 0.000 0.232 8 S C 0.264 174.799 174.600 -0.108 0.000 1.016 8 S CA -0.164 58.008 58.200 -0.047 0.000 0.976 8 S CB 0.537 63.719 63.200 -0.031 0.000 0.921 8 S HN 0.511 nan 8.310 nan 0.000 0.516 9 N N 2.671 121.283 118.700 -0.147 0.000 2.469 9 N HA 0.249 4.990 4.740 0.001 0.000 0.239 9 N C -0.750 174.440 175.510 -0.533 0.000 1.053 9 N CA -0.206 52.619 53.050 -0.375 0.000 0.937 9 N CB 0.857 39.174 38.487 -0.283 0.000 1.163 9 N HN 0.373 nan 8.380 nan 0.000 0.509 10 c N 4.977 123.285 118.600 -0.486 0.000 2.330 10 c HA 0.671 5.241 4.570 0.001 0.000 0.344 10 c C -1.103 172.722 174.090 -0.442 0.000 1.273 10 c CA -0.537 55.609 56.329 -0.305 0.000 1.879 10 c CB -1.419 41.002 42.510 -0.148 0.000 2.376 10 c HN 0.632 nan 8.230 nan 0.000 0.534 11 Y N 4.018 124.359 120.300 0.070 0.000 2.401 11 Y HA 0.449 4.999 4.550 0.001 0.000 0.330 11 Y C 0.426 176.389 175.900 0.106 0.000 1.071 11 Y CA -0.560 57.588 58.100 0.079 0.000 1.049 11 Y CB 1.215 39.722 38.460 0.080 0.000 1.239 11 Y HN 0.838 nan 8.280 nan 0.000 0.437 12 S N 0.048 115.885 115.700 0.229 0.000 2.603 12 S HA 0.142 4.613 4.470 0.001 0.000 0.268 12 S C 1.267 175.978 174.600 0.184 0.000 1.317 12 S CA -0.021 58.268 58.200 0.149 0.000 1.012 12 S CB 1.695 64.950 63.200 0.093 0.000 0.926 12 S HN 0.745 nan 8.310 nan 0.000 0.539 13 S N 1.304 117.089 115.700 0.142 0.000 2.382 13 S HA -0.137 4.333 4.470 0.001 0.000 0.228 13 S C 2.219 176.879 174.600 0.100 0.000 1.027 13 S CA 1.571 59.865 58.200 0.158 0.000 0.991 13 S CB -1.128 62.135 63.200 0.105 0.000 0.823 13 S HN 0.958 nan 8.310 nan 0.000 0.469 14 S N 1.670 117.414 115.700 0.072 0.000 2.365 14 S HA -0.205 4.266 4.470 0.001 0.000 0.225 14 S C 1.556 176.187 174.600 0.051 0.000 1.039 14 S CA 1.591 59.821 58.200 0.050 0.000 1.033 14 S CB -0.976 62.249 63.200 0.041 0.000 0.887 14 S HN 0.482 nan 8.310 nan 0.000 0.447 15 D N 1.605 122.049 120.400 0.074 0.000 2.106 15 D HA -0.083 4.557 4.640 0.001 0.000 0.191 15 D C 2.222 178.533 176.300 0.020 0.000 0.997 15 D CA 1.514 55.556 54.000 0.070 0.000 0.834 15 D CB -0.753 40.127 40.800 0.133 0.000 0.956 15 D HN 0.362 nan 8.370 nan 0.000 0.448 16 V N 0.795 120.722 119.914 0.021 0.000 2.332 16 V HA -0.252 3.869 4.120 0.001 0.000 0.248 16 V C 2.632 178.714 176.094 -0.020 0.000 1.055 16 V CA 1.760 64.037 62.300 -0.039 0.000 1.038 16 V CB -0.675 31.139 31.823 -0.016 0.000 0.651 16 V HN 0.132 nan 8.190 nan 0.000 0.450 17 S N 0.246 115.949 115.700 0.004 0.000 2.359 17 S HA -0.217 4.253 4.470 0.001 0.000 0.223 17 S C 1.966 176.551 174.600 -0.025 0.000 1.039 17 S CA 2.175 60.366 58.200 -0.016 0.000 1.042 17 S CB -0.481 62.713 63.200 -0.009 0.000 0.915 17 S HN 0.788 nan 8.310 nan 0.000 0.439 18 T N 1.119 115.672 114.554 -0.001 0.000 3.155 18 T HA 0.235 4.586 4.350 0.001 0.000 0.264 18 T C 1.538 176.267 174.700 0.049 0.000 1.160 18 T CA 0.785 62.892 62.100 0.012 0.000 1.075 18 T CB -0.137 68.748 68.868 0.028 0.000 0.921 18 T HN 0.406 nan 8.240 nan 0.000 0.533 19 A N 1.356 124.214 122.820 0.064 0.000 1.909 19 A HA 0.111 4.432 4.320 0.001 0.000 0.209 19 A C 2.297 179.989 177.584 0.181 0.000 1.247 19 A CA 0.557 52.718 52.037 0.208 0.000 0.660 19 A CB -0.463 18.616 19.000 0.132 0.000 0.910 19 A HN 0.401 nan 8.150 nan 0.000 0.465 20 Q N 0.179 120.004 119.800 0.042 0.000 2.079 20 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 20 Q C 2.092 177.836 176.000 -0.426 0.000 0.974 20 Q CA 1.725 57.458 55.803 -0.117 0.000 0.840 20 Q CB -0.364 28.369 28.738 -0.008 0.000 0.898 20 Q HN 0.496 nan 8.270 nan 0.000 0.430 21 A N 1.427 124.093 122.820 -0.257 0.000 1.892 21 A HA -0.212 4.109 4.320 0.001 0.000 0.218 21 A C 2.382 179.809 177.584 -0.262 0.000 1.188 21 A CA 2.292 54.188 52.037 -0.235 0.000 0.631 21 A CB -1.182 17.741 19.000 -0.128 0.000 0.822 21 A HN 0.618 nan 8.150 nan 0.000 0.447 22 A N -0.659 122.015 122.820 -0.244 0.000 1.841 22 A HA 0.078 4.398 4.320 0.001 0.000 0.216 22 A C 2.503 179.740 177.584 -0.579 0.000 1.199 22 A CA 2.137 54.023 52.037 -0.252 0.000 0.621 22 A CB -1.598 17.388 19.000 -0.024 0.000 0.835 22 A HN 0.948 nan 8.150 nan 0.000 0.445 23 G N -2.655 105.477 108.800 -1.114 0.000 2.470 23 G HA2 -0.221 3.740 3.960 0.001 0.000 0.220 23 G HA3 -0.221 3.740 3.960 0.001 0.000 0.220 23 G C 1.458 175.817 174.900 -0.902 0.000 1.121 23 G CA 1.316 45.350 45.100 -1.776 0.000 0.766 23 G HN 0.622 nan 8.290 nan 0.000 0.553 24 Y N 1.154 120.843 120.300 -1.019 0.000 2.397 24 Y HA 0.129 4.680 4.550 0.001 0.000 0.292 24 Y C 2.577 178.247 175.900 -0.384 0.000 1.115 24 Y CA 1.393 59.002 58.100 -0.818 0.000 1.208 24 Y CB 0.140 38.025 38.460 -0.958 0.000 1.046 24 Y HN 0.165 nan 8.280 nan 0.000 0.552 25 K N 0.864 121.060 120.400 -0.339 0.000 2.057 25 K HA -0.101 4.219 4.320 0.001 0.000 0.206 25 K C 1.645 178.069 176.600 -0.293 0.000 1.050 25 K CA 1.984 58.110 56.287 -0.269 0.000 0.935 25 K CB -0.839 31.560 32.500 -0.167 0.000 0.715 25 K HN 0.466 nan 8.250 nan 0.000 0.439 26 L N 0.300 121.339 121.223 -0.306 0.000 2.201 26 L HA -0.143 4.198 4.340 0.001 0.000 0.212 26 L C 2.759 179.487 176.870 -0.237 0.000 1.105 26 L CA 1.377 56.081 54.840 -0.226 0.000 0.775 26 L CB -0.659 41.294 42.059 -0.176 0.000 0.913 26 L HN 0.481 nan 8.230 nan 0.000 0.440 27 H N 0.764 119.608 119.070 -0.377 0.000 2.395 27 H HA -0.118 4.439 4.556 0.001 0.000 0.299 27 H C 1.836 176.911 175.328 -0.421 0.000 1.070 27 H CA 1.583 57.398 56.048 -0.388 0.000 1.356 27 H CB 0.392 29.919 29.762 -0.392 0.000 1.401 27 H HN 0.430 nan 8.280 nan 0.000 0.524 28 E N 0.538 120.415 120.200 -0.538 0.000 2.012 28 E HA -0.168 4.183 4.350 0.001 0.000 0.197 28 E C 1.851 178.253 176.600 -0.329 0.000 1.007 28 E CA 1.377 57.509 56.400 -0.447 0.000 0.816 28 E CB -0.016 29.467 29.700 -0.362 0.000 0.762 28 E HN 0.444 nan 8.360 nan 0.000 0.451 29 D N -0.658 119.588 120.400 -0.257 0.000 2.311 29 D HA -0.091 4.550 4.640 0.001 0.000 0.212 29 D C 1.254 177.442 176.300 -0.186 0.000 0.972 29 D CA 1.324 55.216 54.000 -0.180 0.000 0.887 29 D CB -0.218 40.502 40.800 -0.133 0.000 0.915 29 D HN 0.435 nan 8.370 nan 0.000 0.497 30 G N 0.479 109.120 108.800 -0.264 0.000 2.148 30 G HA2 -0.309 3.652 3.960 0.001 0.000 0.254 30 G HA3 -0.309 3.652 3.960 0.001 0.000 0.254 30 G C 0.083 174.900 174.900 -0.138 0.000 0.981 30 G CA 0.199 45.151 45.100 -0.247 0.000 0.670 30 G HN 0.289 nan 8.290 nan 0.000 0.528 31 E N -0.001 120.133 120.200 -0.111 0.000 2.349 31 E HA 0.700 5.050 4.350 0.001 0.000 0.265 31 E C 0.342 176.951 176.600 0.015 0.000 1.064 31 E CA 0.170 56.547 56.400 -0.037 0.000 0.886 31 E CB 1.269 30.953 29.700 -0.026 0.000 1.036 31 E HN 0.119 nan 8.360 nan 0.000 0.413 32 T N 0.930 115.522 114.554 0.064 0.000 2.893 32 T HA 0.572 4.922 4.350 0.001 0.000 0.293 32 T C -1.510 173.286 174.700 0.161 0.000 1.027 32 T CA -0.627 61.552 62.100 0.132 0.000 0.988 32 T CB 0.817 69.757 68.868 0.120 0.000 1.043 32 T HN 0.119 nan 8.240 nan 0.000 0.461 33 V N 3.431 123.499 119.914 0.257 0.000 2.483 33 V HA 0.918 5.038 4.120 0.001 0.000 0.297 33 V C 0.439 176.776 176.094 0.404 0.000 1.027 33 V CA 0.176 62.662 62.300 0.311 0.000 0.855 33 V CB 0.964 33.044 31.823 0.429 0.000 0.995 33 V HN 1.359 nan 8.190 nan 0.000 0.424 34 G N 3.548 112.531 108.800 0.305 0.000 2.406 34 G HA2 0.037 3.997 3.960 0.001 0.000 0.680 34 G HA3 0.037 3.997 3.960 0.001 0.000 0.680 34 G C 0.327 175.334 174.900 0.178 0.000 1.338 34 G CA -0.131 45.182 45.100 0.356 0.000 0.941 34 G HN 0.638 nan 8.290 nan 0.000 0.633 35 S N -0.153 115.649 115.700 0.170 0.000 2.371 35 S HA -0.059 4.411 4.470 0.001 0.000 0.224 35 S C 1.530 176.150 174.600 0.033 0.000 1.029 35 S CA 1.483 59.738 58.200 0.092 0.000 0.978 35 S CB -0.147 63.112 63.200 0.099 0.000 0.833 35 S HN 0.631 nan 8.310 nan 0.000 0.466 36 N N 1.242 119.935 118.700 -0.012 0.000 2.322 36 N HA 0.224 4.965 4.740 0.001 0.000 0.216 36 N C -0.823 174.409 175.510 -0.463 0.000 1.144 36 N CA -0.231 52.697 53.050 -0.204 0.000 0.830 36 N CB 0.160 38.530 38.487 -0.195 0.000 1.034 36 N HN 0.021 nan 8.380 nan 0.000 0.484 37 S N 1.460 117.061 115.700 -0.164 0.000 4.285 37 S HA -0.226 4.244 4.470 0.001 0.000 0.181 37 S C -0.710 173.875 174.600 -0.026 0.000 0.439 37 S CA 0.735 58.931 58.200 -0.006 0.000 1.314 37 S CB -0.789 62.444 63.200 0.055 0.000 1.972 37 S HN 0.284 nan 8.310 nan 0.000 0.313 38 Y N 3.538 123.954 120.300 0.195 0.000 2.361 38 Y HA 0.494 5.045 4.550 0.001 0.000 0.332 38 Y C -1.549 174.626 175.900 0.458 0.000 1.101 38 Y CA -2.503 55.685 58.100 0.147 0.000 1.137 38 Y CB 0.795 39.120 38.460 -0.224 0.000 1.207 38 Y HN 0.274 nan 8.280 nan 0.000 0.463 39 P HA 0.192 nan 4.420 nan 0.000 0.279 39 P C -1.160 176.295 177.300 0.258 0.000 1.252 39 P CA 0.030 63.370 63.100 0.399 0.000 0.811 39 P CB 1.413 33.323 31.700 0.350 0.000 1.035 40 H N -1.101 118.151 119.070 0.304 0.000 3.064 40 H HA 0.338 4.895 4.556 0.001 0.000 0.352 40 H C -0.815 174.747 175.328 0.391 0.000 1.260 40 H CA -1.187 55.025 56.048 0.273 0.000 1.160 40 H CB 1.154 31.011 29.762 0.158 0.000 1.879 40 H HN 0.376 nan 8.280 nan 0.000 0.544 41 K N 1.521 122.277 120.400 0.593 0.000 2.436 41 K HA 0.029 4.350 4.320 0.001 0.000 0.275 41 K C -1.507 175.278 176.600 0.309 0.000 0.999 41 K CA -0.235 56.258 56.287 0.343 0.000 0.980 41 K CB 0.505 33.110 32.500 0.175 0.000 0.919 41 K HN 0.575 nan 8.250 nan 0.000 0.484 42 Y N 4.913 125.245 120.300 0.054 0.000 2.402 42 Y HA 0.248 4.799 4.550 0.001 0.000 0.332 42 Y C 0.078 175.964 175.900 -0.023 0.000 0.960 42 Y CA -0.604 57.524 58.100 0.046 0.000 1.228 42 Y CB 0.830 39.293 38.460 0.006 0.000 1.120 42 Y HN 0.774 nan 8.280 nan 0.000 0.491 43 N N 3.732 122.152 118.700 -0.467 0.000 2.459 43 N HA -0.143 4.597 4.740 0.001 0.000 0.181 43 N C 0.025 175.279 175.510 -0.427 0.000 1.046 43 N CA 0.870 53.626 53.050 -0.491 0.000 0.904 43 N CB -0.109 37.872 38.487 -0.843 0.000 0.964 43 N HN 0.776 nan 8.380 nan 0.000 0.444 44 N N -0.771 117.573 118.700 -0.593 0.000 2.861 44 N HA -0.176 4.564 4.740 0.001 0.000 0.247 44 N C -0.186 175.214 175.510 -0.184 0.000 1.117 44 N CA 0.139 53.110 53.050 -0.132 0.000 0.703 44 N CB -1.786 36.840 38.487 0.231 0.000 1.052 44 N HN 0.230 nan 8.380 nan 0.000 0.555 45 Y N -0.157 120.011 120.300 -0.221 0.000 2.403 45 Y HA -0.053 4.498 4.550 0.001 0.000 0.291 45 Y C 2.132 177.937 175.900 -0.158 0.000 1.143 45 Y CA 1.333 59.344 58.100 -0.148 0.000 1.257 45 Y CB -0.024 38.366 38.460 -0.116 0.000 0.984 45 Y HN 0.331 nan 8.280 nan 0.000 0.550 46 E N -0.687 119.466 120.200 -0.078 0.000 2.122 46 E HA 0.149 4.499 4.350 0.001 0.000 0.190 46 E C 1.291 177.590 176.600 -0.503 0.000 0.977 46 E CA 0.820 57.031 56.400 -0.316 0.000 0.820 46 E CB -0.089 29.258 29.700 -0.588 0.000 0.770 46 E HN 0.305 nan 8.360 nan 0.000 0.462 47 G N 0.930 109.452 108.800 -0.464 0.000 2.473 47 G HA2 -0.246 3.714 3.960 0.001 0.000 0.289 47 G HA3 -0.246 3.714 3.960 0.001 0.000 0.289 47 G C -0.546 174.060 174.900 -0.490 0.000 1.084 47 G CA -0.115 44.767 45.100 -0.364 0.000 1.215 47 G HN 0.085 nan 8.290 nan 0.000 0.527 48 F N 0.207 119.881 119.950 -0.460 0.000 2.396 48 F HA 0.404 4.931 4.527 0.001 0.000 0.343 48 F C 0.881 176.269 175.800 -0.687 0.000 1.104 48 F CA -1.069 56.550 58.000 -0.634 0.000 1.161 48 F CB 1.103 39.575 39.000 -0.879 0.000 1.146 48 F HN 0.153 nan 8.300 nan 0.000 0.522 49 D N 3.340 123.630 120.400 -0.182 0.000 2.416 49 D HA 0.157 4.798 4.640 0.001 0.000 0.240 49 D C -0.882 175.425 176.300 0.011 0.000 1.250 49 D CA 0.026 53.981 54.000 -0.075 0.000 0.967 49 D CB -0.338 40.455 40.800 -0.012 0.000 1.059 49 D HN 0.060 nan 8.370 nan 0.000 0.512 50 F N 1.068 121.059 119.950 0.069 0.000 2.384 50 F HA 0.163 4.690 4.527 0.001 0.000 0.338 50 F C 2.020 177.860 175.800 0.068 0.000 1.103 50 F CA -0.897 57.118 58.000 0.025 0.000 1.157 50 F CB 1.446 40.394 39.000 -0.086 0.000 1.167 50 F HN 0.204 nan 8.300 nan 0.000 0.529 51 S N 1.536 117.386 115.700 0.251 0.000 2.368 51 S HA -0.034 4.436 4.470 0.001 0.000 0.224 51 S C 0.754 175.441 174.600 0.145 0.000 1.029 51 S CA 0.608 58.898 58.200 0.150 0.000 0.988 51 S CB -0.146 63.115 63.200 0.102 0.000 0.838 51 S HN 0.280 nan 8.310 nan 0.000 0.462 52 V N 2.490 122.495 119.914 0.151 0.000 2.924 52 V HA 0.397 4.517 4.120 0.001 0.000 0.305 52 V C 0.430 176.697 176.094 0.288 0.000 1.073 52 V CA 0.175 62.567 62.300 0.154 0.000 1.098 52 V CB 1.336 33.190 31.823 0.052 0.000 1.000 52 V HN 0.662 nan 8.190 nan 0.000 0.484 53 S N 2.852 118.649 115.700 0.162 0.000 2.449 53 S HA 0.485 4.955 4.470 0.001 0.000 0.310 53 S C -0.034 174.409 174.600 -0.261 0.000 1.096 53 S CA -0.184 58.039 58.200 0.038 0.000 1.095 53 S CB 1.443 64.652 63.200 0.015 0.000 1.007 53 S HN 1.193 nan 8.310 nan 0.000 0.474 54 S N 3.683 118.943 115.700 -0.733 0.000 2.560 54 S HA 0.271 4.742 4.470 0.001 0.000 0.276 54 S C -2.389 171.908 174.600 -0.505 0.000 1.350 54 S CA -0.664 56.836 58.200 -1.167 0.000 1.024 54 S CB -0.814 61.786 63.200 -1.000 0.000 0.864 54 S HN 0.733 nan 8.310 nan 0.000 0.536 55 P HA 0.261 nan 4.420 nan 0.000 0.276 55 P C -0.998 175.851 177.300 -0.752 0.000 1.264 55 P CA -0.270 62.482 63.100 -0.580 0.000 0.769 55 P CB -0.187 31.280 31.700 -0.388 0.000 0.840 56 Y N 2.594 122.594 120.300 -0.499 0.000 2.314 56 Y HA 0.307 4.858 4.550 0.001 0.000 0.334 56 Y C 0.372 175.777 175.900 -0.825 0.000 1.266 56 Y CA 0.307 58.087 58.100 -0.533 0.000 1.391 56 Y CB 0.453 38.778 38.460 -0.225 0.000 1.306 56 Y HN 0.327 nan 8.280 nan 0.000 0.558 57 Y N -0.279 119.850 120.300 -0.286 0.000 2.396 57 Y HA 0.240 4.791 4.550 0.001 0.000 0.332 57 Y C -0.096 175.481 175.900 -0.539 0.000 1.034 57 Y CA -1.462 56.367 58.100 -0.452 0.000 1.057 57 Y CB 1.323 39.302 38.460 -0.800 0.000 1.220 57 Y HN 0.522 nan 8.280 nan 0.000 0.440 58 E N 3.544 123.726 120.200 -0.030 0.000 2.414 58 E HA -0.008 4.343 4.350 0.001 0.000 0.263 58 E C -0.969 175.645 176.600 0.024 0.000 1.000 58 E CA 0.369 56.727 56.400 -0.069 0.000 0.914 58 E CB 1.089 30.806 29.700 0.029 0.000 0.948 58 E HN 0.686 nan 8.360 nan 0.000 0.444 59 W N 5.772 126.929 121.300 -0.237 0.000 4.199 59 W HA 0.160 4.821 4.660 0.001 0.000 0.288 59 W C -3.167 173.173 176.519 -0.298 0.000 1.244 59 W CA -1.620 55.616 57.345 -0.181 0.000 1.309 59 W CB 1.232 30.774 29.460 0.136 0.000 1.199 59 W HN 0.276 nan 8.180 nan 0.000 0.485 60 P HA 0.245 nan 4.420 nan 0.000 0.271 60 P C -0.630 176.206 177.300 -0.773 0.000 1.216 60 P CA 0.269 62.744 63.100 -1.041 0.000 0.771 60 P CB 1.550 32.445 31.700 -1.341 0.000 0.864 61 I N 3.718 124.025 120.570 -0.438 0.000 2.439 61 I HA 0.282 4.452 4.170 0.001 0.000 0.285 61 I C -0.796 175.210 176.117 -0.186 0.000 1.021 61 I CA -1.175 59.944 61.300 -0.302 0.000 1.091 61 I CB 0.827 38.581 38.000 -0.410 0.000 1.242 61 I HN 0.103 nan 8.210 nan 0.000 0.439 62 L N 6.339 127.520 121.223 -0.072 0.000 2.307 62 L HA 0.392 4.733 4.340 0.001 0.000 0.282 62 L C 1.411 178.389 176.870 0.181 0.000 1.051 62 L CA -0.462 54.405 54.840 0.046 0.000 0.804 62 L CB 1.583 43.661 42.059 0.033 0.000 1.197 62 L HN 0.691 nan 8.230 nan 0.000 0.431 63 S N -0.160 115.693 115.700 0.255 0.000 2.555 63 S HA -0.088 4.383 4.470 0.001 0.000 0.230 63 S C 1.327 176.006 174.600 0.132 0.000 0.978 63 S CA 0.803 59.167 58.200 0.273 0.000 0.934 63 S CB -0.154 63.107 63.200 0.101 0.000 0.766 63 S HN 0.725 nan 8.310 nan 0.000 0.533 64 S N 0.387 116.148 115.700 0.101 0.000 2.527 64 S HA 0.428 4.899 4.470 0.001 0.000 0.222 64 S C 1.730 176.370 174.600 0.067 0.000 0.985 64 S CA 0.395 58.633 58.200 0.063 0.000 0.921 64 S CB -0.257 62.969 63.200 0.044 0.000 0.772 64 S HN 1.089 nan 8.310 nan 0.000 0.529 65 G N 1.594 110.451 108.800 0.094 0.000 2.279 65 G HA2 -0.198 3.763 3.960 0.001 0.000 0.223 65 G HA3 -0.198 3.763 3.960 0.001 0.000 0.223 65 G C -0.393 174.548 174.900 0.067 0.000 1.015 65 G CA -0.001 45.149 45.100 0.083 0.000 0.621 65 G HN 0.503 nan 8.290 nan 0.000 0.506 66 D N 0.620 121.055 120.400 0.057 0.000 2.348 66 D HA 0.549 5.190 4.640 0.001 0.000 0.249 66 D C 0.891 177.230 176.300 0.066 0.000 1.110 66 D CA -0.377 53.656 54.000 0.054 0.000 0.967 66 D CB 1.671 42.493 40.800 0.037 0.000 1.139 66 D HN 0.191 nan 8.370 nan 0.000 0.466 67 V N 0.586 120.555 119.914 0.091 0.000 3.003 67 V HA -0.031 4.089 4.120 0.001 0.000 0.305 67 V C -0.089 176.089 176.094 0.140 0.000 1.078 67 V CA -0.453 61.946 62.300 0.165 0.000 1.083 67 V CB 0.461 32.406 31.823 0.202 0.000 1.039 67 V HN 0.415 nan 8.190 nan 0.000 0.481 68 Y N 2.572 122.882 120.300 0.017 0.000 2.377 68 Y HA 0.362 4.913 4.550 0.001 0.000 0.330 68 Y C 0.711 176.662 175.900 0.085 0.000 1.108 68 Y CA 0.203 58.191 58.100 -0.186 0.000 1.308 68 Y CB 0.972 38.966 38.460 -0.775 0.000 1.216 68 Y HN 0.613 nan 8.280 nan 0.000 0.518 69 S N 4.346 119.799 115.700 -0.413 0.000 2.512 69 S HA 0.574 5.044 4.470 0.001 0.000 0.161 69 S C 0.036 174.337 174.600 -0.498 0.000 1.383 69 S CA -0.349 57.704 58.200 -0.244 0.000 1.248 69 S CB -0.143 63.006 63.200 -0.086 0.000 1.488 69 S HN 1.627 nan 8.310 nan 0.000 0.382 70 G N 0.712 108.951 108.800 -0.933 0.000 2.796 70 G HA2 0.298 4.258 3.960 0.001 0.000 0.226 70 G HA3 0.298 4.258 3.960 0.001 0.000 0.226 70 G C 0.711 175.184 174.900 -0.712 0.000 1.381 70 G CA 0.088 44.804 45.100 -0.640 0.000 0.867 70 G HN 2.211 nan 8.290 nan 0.000 0.552 71 G N -0.976 107.721 108.800 -0.172 0.000 2.543 71 G HA2 0.079 4.039 3.960 0.001 0.000 0.286 71 G HA3 0.079 4.039 3.960 0.001 0.000 0.286 71 G C 0.999 176.004 174.900 0.175 0.000 1.153 71 G CA 1.644 46.733 45.100 -0.018 0.000 0.968 71 G HN 2.536 nan 8.290 nan 0.000 0.544 72 S N 3.016 118.797 115.700 0.134 0.000 2.448 72 S HA 0.564 5.035 4.470 0.001 0.000 0.279 72 S C -0.201 174.546 174.600 0.245 0.000 1.195 72 S CA -0.138 58.168 58.200 0.176 0.000 1.051 72 S CB 1.527 64.772 63.200 0.074 0.000 0.948 72 S HN 0.589 nan 8.310 nan 0.000 0.493 73 P HA 0.196 nan 4.420 nan 0.000 0.231 73 P C 1.242 178.473 177.300 -0.114 0.000 1.168 73 P CA 0.988 63.986 63.100 -0.169 0.000 0.779 73 P CB -0.416 31.095 31.700 -0.315 0.000 0.844 74 G N 0.995 109.787 108.800 -0.014 0.000 2.565 74 G HA2 -0.233 3.728 3.960 0.001 0.000 0.295 74 G HA3 -0.233 3.728 3.960 0.001 0.000 0.295 74 G C 0.860 175.757 174.900 -0.006 0.000 1.165 74 G CA 0.977 46.077 45.100 0.000 0.000 0.977 74 G HN 0.596 nan 8.290 nan 0.000 0.546 75 A N -1.775 121.063 122.820 0.030 0.000 2.574 75 A HA 0.474 4.794 4.320 0.001 0.000 0.170 75 A C 0.395 178.110 177.584 0.217 0.000 1.617 75 A CA 1.212 53.309 52.037 0.100 0.000 1.189 75 A CB 0.470 19.514 19.000 0.072 0.000 1.496 75 A HN 0.578 nan 8.150 nan 0.000 0.505 76 D N 1.244 121.720 120.400 0.127 0.000 2.387 76 D HA 0.611 5.252 4.640 0.001 0.000 0.251 76 D C 0.084 176.350 176.300 -0.057 0.000 1.141 76 D CA 0.141 54.201 54.000 0.099 0.000 0.987 76 D CB 0.681 41.572 40.800 0.151 0.000 1.116 76 D HN 0.496 nan 8.370 nan 0.000 0.491 77 R N -1.480 118.910 120.500 -0.183 0.000 2.739 77 R HA 0.404 4.745 4.340 0.001 0.000 0.266 77 R C -1.701 174.374 176.300 -0.375 0.000 1.044 77 R CA -0.821 55.089 56.100 -0.316 0.000 0.885 77 R CB 0.177 30.265 30.300 -0.354 0.000 1.260 77 R HN 0.140 nan 8.270 nan 0.000 0.477 78 V N 0.635 120.371 119.914 -0.296 0.000 2.472 78 V HA 0.605 4.726 4.120 0.001 0.000 0.290 78 V C -0.142 175.823 176.094 -0.215 0.000 1.037 78 V CA -0.935 61.229 62.300 -0.226 0.000 0.908 78 V CB 1.584 33.396 31.823 -0.018 0.000 0.985 78 V HN 0.547 nan 8.190 nan 0.000 0.454 79 V N 6.375 126.091 119.914 -0.329 0.000 2.525 79 V HA 0.683 4.803 4.120 0.001 0.000 0.299 79 V C -0.592 175.318 176.094 -0.305 0.000 1.034 79 V CA -0.508 61.522 62.300 -0.450 0.000 0.863 79 V CB 1.258 32.675 31.823 -0.676 0.000 0.999 79 V HN 0.764 nan 8.190 nan 0.000 0.423 80 F N 5.907 125.782 119.950 -0.125 0.000 2.456 80 F HA 0.807 5.335 4.527 0.001 0.000 0.364 80 F C 0.162 175.981 175.800 0.031 0.000 1.092 80 F CA -0.793 57.165 58.000 -0.070 0.000 1.125 80 F CB 0.459 39.434 39.000 -0.042 0.000 1.543 80 F HN 0.561 nan 8.300 nan 0.000 0.504 81 N N -1.748 117.137 118.700 0.308 0.000 3.387 81 N HA 0.187 4.928 4.740 0.001 0.000 0.322 81 N C 0.085 175.827 175.510 0.386 0.000 1.588 81 N CA -0.540 52.615 53.050 0.175 0.000 0.778 81 N CB 0.317 38.857 38.487 0.088 0.000 1.883 81 N HN 0.569 nan 8.380 nan 0.000 0.628 82 E N -0.410 119.945 120.200 0.258 0.000 2.150 82 E HA -0.067 4.284 4.350 0.001 0.000 0.193 82 E C -0.276 176.505 176.600 0.302 0.000 0.985 82 E CA 1.199 57.816 56.400 0.362 0.000 0.814 82 E CB -0.441 29.403 29.700 0.239 0.000 0.752 82 E HN 0.678 nan 8.360 nan 0.000 0.466 83 N N 0.914 119.689 118.700 0.125 0.000 2.839 83 N HA 0.099 4.839 4.740 0.001 0.000 0.314 83 N C -0.213 175.192 175.510 -0.175 0.000 1.449 83 N CA -0.098 52.963 53.050 0.020 0.000 1.050 83 N CB -0.152 38.347 38.487 0.021 0.000 1.364 83 N HN 0.033 nan 8.380 nan 0.000 0.512 84 N N 0.562 119.007 118.700 -0.426 0.000 2.654 84 N HA -0.298 4.442 4.740 0.001 0.000 0.248 84 N C -0.815 174.526 175.510 -0.282 0.000 1.116 84 N CA 0.426 53.068 53.050 -0.679 0.000 0.730 84 N CB -0.185 37.509 38.487 -1.322 0.000 1.040 84 N HN 0.612 nan 8.380 nan 0.000 0.548 85 Q N 0.587 120.317 119.800 -0.117 0.000 2.293 85 Q HA 0.272 4.612 4.340 0.001 0.000 0.251 85 Q C -0.060 175.917 176.000 -0.038 0.000 0.930 85 Q CA -0.272 55.493 55.803 -0.063 0.000 0.893 85 Q CB 1.743 30.466 28.738 -0.025 0.000 1.215 85 Q HN 0.293 nan 8.270 nan 0.000 0.425 86 L N 1.387 122.578 121.223 -0.054 0.000 2.265 86 L HA 0.335 4.675 4.340 0.001 0.000 0.288 86 L C 0.368 177.144 176.870 -0.156 0.000 1.058 86 L CA 0.188 54.978 54.840 -0.083 0.000 0.809 86 L CB 0.827 42.847 42.059 -0.065 0.000 1.179 86 L HN 0.839 nan 8.230 nan 0.000 0.429 87 A N 3.588 126.214 122.820 -0.323 0.000 1.997 87 A HA 0.668 4.989 4.320 0.001 0.000 0.212 87 A C 0.875 178.078 177.584 -0.635 0.000 1.178 87 A CA 0.782 52.409 52.037 -0.684 0.000 0.698 87 A CB -0.204 18.013 19.000 -1.305 0.000 0.842 87 A HN 0.931 nan 8.150 nan 0.000 0.458 88 G N -2.463 106.048 108.800 -0.481 0.000 2.327 88 G HA2 0.407 4.367 3.960 0.001 0.000 0.291 88 G HA3 0.407 4.367 3.960 0.001 0.000 0.291 88 G C -1.761 172.851 174.900 -0.481 0.000 1.290 88 G CA 0.045 44.918 45.100 -0.378 0.000 0.857 88 G HN 0.578 nan 8.290 nan 0.000 0.520 89 V N 1.212 120.826 119.914 -0.500 0.000 2.340 89 V HA 0.505 4.626 4.120 0.001 0.000 0.277 89 V C -0.325 175.548 176.094 -0.369 0.000 1.017 89 V CA -0.453 61.534 62.300 -0.522 0.000 0.820 89 V CB 0.392 31.717 31.823 -0.830 0.000 1.028 89 V HN 0.891 nan 8.190 nan 0.000 0.436 90 I N 1.615 121.937 120.570 -0.413 0.000 2.607 90 I HA 0.928 5.099 4.170 0.001 0.000 0.305 90 I C 0.006 176.077 176.117 -0.077 0.000 0.995 90 I CA -0.866 60.237 61.300 -0.327 0.000 1.148 90 I CB 1.952 39.646 38.000 -0.509 0.000 1.323 90 I HN 0.414 nan 8.210 nan 0.000 0.461 91 T N 1.136 115.795 114.554 0.175 0.000 2.952 91 T HA 0.425 4.776 4.350 0.001 0.000 0.305 91 T C 0.477 175.375 174.700 0.330 0.000 1.064 91 T CA -0.206 62.091 62.100 0.328 0.000 1.008 91 T CB 0.558 69.533 68.868 0.179 0.000 1.078 91 T HN 0.723 nan 8.240 nan 0.000 0.459 92 H N 2.176 121.382 119.070 0.227 0.000 2.319 92 H HA 0.023 4.580 4.556 0.001 0.000 0.297 92 H C 1.124 176.472 175.328 0.034 0.000 1.097 92 H CA 2.025 58.064 56.048 -0.016 0.000 1.285 92 H CB -0.072 29.645 29.762 -0.075 0.000 1.368 92 H HN 0.519 nan 8.280 nan 0.000 0.495 93 T N 0.396 115.068 114.554 0.196 0.000 2.704 93 T HA 0.150 4.501 4.350 0.001 0.000 0.271 93 T C 1.266 176.025 174.700 0.098 0.000 1.000 93 T CA 1.074 63.249 62.100 0.124 0.000 1.216 93 T CB -0.331 68.602 68.868 0.109 0.000 0.961 93 T HN 0.763 nan 8.240 nan 0.000 0.515 94 G N 2.215 111.061 108.800 0.077 0.000 2.232 94 G HA2 -0.044 3.917 3.960 0.001 0.000 0.226 94 G HA3 -0.044 3.917 3.960 0.001 0.000 0.226 94 G C 0.216 175.151 174.900 0.058 0.000 0.996 94 G CA -0.067 45.070 45.100 0.062 0.000 0.626 94 G HN 1.112 nan 8.290 nan 0.000 0.509 95 A N -0.038 122.817 122.820 0.059 0.000 2.288 95 A HA 0.908 5.228 4.320 0.001 0.000 0.328 95 A C 0.525 178.127 177.584 0.029 0.000 1.123 95 A CA 0.718 52.781 52.037 0.043 0.000 0.861 95 A CB 1.097 20.126 19.000 0.049 0.000 1.272 95 A HN 1.640 nan 8.150 nan 0.000 0.490 96 S N -0.711 115.000 115.700 0.017 0.000 2.565 96 S HA 0.751 5.222 4.470 0.001 0.000 0.290 96 S C 0.788 175.390 174.600 0.004 0.000 1.150 96 S CA 0.035 58.243 58.200 0.014 0.000 1.058 96 S CB 1.090 64.296 63.200 0.010 0.000 1.032 96 S HN 2.588 nan 8.310 nan 0.000 0.510 97 G N 2.610 111.419 108.800 0.015 0.000 2.728 97 G HA2 -0.269 3.692 3.960 0.001 0.000 0.269 97 G HA3 -0.269 3.692 3.960 0.001 0.000 0.269 97 G C -0.301 174.626 174.900 0.046 0.000 1.334 97 G CA 0.145 45.252 45.100 0.013 0.000 0.974 97 G HN 0.900 nan 8.290 nan 0.000 0.550 98 N N 1.409 120.117 118.700 0.014 0.000 2.571 98 N HA 0.313 5.054 4.740 0.001 0.000 0.298 98 N C -0.119 175.197 175.510 -0.324 0.000 1.671 98 N CA -0.296 52.788 53.050 0.057 0.000 0.900 98 N CB 0.584 39.155 38.487 0.141 0.000 1.365 98 N HN 0.499 nan 8.380 nan 0.000 0.493 99 N N 0.240 118.759 118.700 -0.302 0.000 2.405 99 N HA 0.434 5.175 4.740 0.001 0.000 0.269 99 N C -1.105 174.050 175.510 -0.590 0.000 1.249 99 N CA 0.216 53.108 53.050 -0.264 0.000 0.974 99 N CB 0.756 39.214 38.487 -0.049 0.000 1.204 99 N HN -0.058 nan 8.380 nan 0.000 0.565 100 F N -0.193 119.749 119.950 -0.012 0.000 2.601 100 F HA 0.367 4.894 4.527 0.001 0.000 0.309 100 F C -0.299 175.634 175.800 0.223 0.000 1.089 100 F CA -0.835 57.189 58.000 0.040 0.000 0.940 100 F CB 1.412 40.482 39.000 0.116 0.000 1.273 100 F HN 0.044 nan 8.300 nan 0.000 0.450 101 V N -0.764 119.339 119.914 0.315 0.000 2.823 101 V HA 0.619 4.740 4.120 0.001 0.000 0.312 101 V C -0.381 175.722 176.094 0.014 0.000 1.072 101 V CA -0.998 61.435 62.300 0.222 0.000 0.937 101 V CB 1.680 33.602 31.823 0.167 0.000 1.013 101 V HN 0.797 nan 8.190 nan 0.000 0.430 102 E N 1.909 122.032 120.200 -0.129 0.000 2.404 102 E HA 0.091 4.442 4.350 0.001 0.000 0.261 102 E C -0.884 175.694 176.600 -0.037 0.000 1.074 102 E CA -0.159 56.106 56.400 -0.225 0.000 0.917 102 E CB 1.380 30.926 29.700 -0.257 0.000 0.965 102 E HN 0.841 nan 8.360 nan 0.000 0.433 103 c N 4.500 123.098 118.600 -0.003 0.000 2.281 103 c HA 0.261 4.832 4.570 0.001 0.000 0.336 103 c C 0.714 174.913 174.090 0.183 0.000 1.217 103 c CA -0.548 55.843 56.329 0.104 0.000 1.730 103 c CB -0.817 41.777 42.510 0.139 0.000 2.338 103 c HN 0.714 nan 8.230 nan 0.000 0.521 104 T N 0.000 114.624 114.554 0.117 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 62.148 62.100 0.080 0.000 1.349 104 T CB 0.000 68.897 68.868 0.048 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658