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 3bu4_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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 2 c N 1.105 119.688 118.600 -0.028 0.000 2.388 2 c HA 0.485 5.059 4.570 0.007 0.000 0.362 2 c C 1.224 175.285 174.090 -0.049 0.000 1.266 2 c CA -0.318 56.000 56.329 -0.018 0.000 2.028 2 c CB 0.363 42.863 42.510 -0.016 0.000 2.440 2 c HN 0.862 nan 8.230 nan 0.000 0.547 3 D N -0.032 120.342 120.400 -0.044 0.000 2.194 3 D HA 0.016 4.660 4.640 0.007 0.000 0.204 3 D C -0.349 175.654 176.300 -0.495 0.000 0.964 3 D CA 1.593 55.453 54.000 -0.234 0.000 0.846 3 D CB 0.208 40.907 40.800 -0.167 0.000 0.962 3 D HN 0.683 nan 8.370 nan 0.000 0.490 4 Y N -0.730 119.606 120.300 0.060 0.000 2.421 4 Y HA 0.311 4.863 4.550 0.004 0.000 0.339 4 Y C -0.336 175.613 175.900 0.081 0.000 0.996 4 Y CA -0.809 57.337 58.100 0.076 0.000 1.046 4 Y CB 2.273 40.803 38.460 0.115 0.000 1.226 4 Y HN -0.431 nan 8.280 nan 0.000 0.445 5 T N 2.578 117.237 114.554 0.175 0.000 2.833 5 T HA 0.341 4.696 4.350 0.007 0.000 0.297 5 T C -0.969 173.795 174.700 0.107 0.000 1.015 5 T CA -0.459 61.693 62.100 0.086 0.000 0.963 5 T CB 0.106 68.990 68.868 0.026 0.000 0.955 5 T HN 0.652 nan 8.240 nan 0.000 0.449 6 c N 4.181 122.848 118.600 0.111 0.000 2.184 6 c HA 0.749 5.323 4.570 0.007 0.000 0.328 6 c C 1.704 175.836 174.090 0.070 0.000 1.081 6 c CA -0.081 56.322 56.329 0.124 0.000 1.533 6 c CB -1.132 41.508 42.510 0.218 0.000 1.905 6 c HN 1.282 nan 8.230 nan 0.000 0.439 7 G N 3.893 112.728 108.800 0.057 0.000 2.601 7 G HA2 -0.334 3.631 3.960 0.007 0.000 0.306 7 G HA3 -0.334 3.631 3.960 0.007 0.000 0.306 7 G C 1.094 176.000 174.900 0.011 0.000 1.172 7 G CA 0.873 45.996 45.100 0.039 0.000 0.966 7 G HN 1.268 nan 8.290 nan 0.000 0.542 8 S N 0.473 116.171 115.700 -0.004 0.000 2.539 8 S HA 0.308 4.782 4.470 0.007 0.000 0.221 8 S C 0.425 174.979 174.600 -0.077 0.000 0.987 8 S CA 0.620 58.802 58.200 -0.030 0.000 0.929 8 S CB -0.068 63.120 63.200 -0.019 0.000 0.832 8 S HN 0.696 nan 8.310 nan 0.000 0.492 9 N N 0.946 119.582 118.700 -0.107 0.000 2.472 9 N HA 0.422 5.166 4.740 0.007 0.000 0.277 9 N C -1.221 174.037 175.510 -0.420 0.000 1.081 9 N CA -0.450 52.435 53.050 -0.276 0.000 0.973 9 N CB 1.226 39.552 38.487 -0.267 0.000 1.105 9 N HN 0.281 nan 8.380 nan 0.000 0.470 10 c N 4.113 122.410 118.600 -0.504 0.000 2.322 10 c HA 0.540 5.115 4.570 0.007 0.000 0.324 10 c C -1.313 172.465 174.090 -0.520 0.000 1.284 10 c CA -0.539 55.569 56.329 -0.369 0.000 1.606 10 c CB -1.182 41.220 42.510 -0.180 0.000 2.251 10 c HN 0.619 nan 8.230 nan 0.000 0.502 11 Y N 3.384 123.731 120.300 0.077 0.000 2.462 11 Y HA 0.576 5.131 4.550 0.008 0.000 0.346 11 Y C 0.614 176.592 175.900 0.130 0.000 0.976 11 Y CA -0.498 57.659 58.100 0.095 0.000 1.044 11 Y CB 1.896 40.416 38.460 0.100 0.000 1.230 11 Y HN 0.753 nan 8.280 nan 0.000 0.455 12 S N -0.552 115.311 115.700 0.272 0.000 2.722 12 S HA 0.309 4.784 4.470 0.007 0.000 0.292 12 S C 1.098 175.832 174.600 0.222 0.000 1.135 12 S CA -0.058 58.253 58.200 0.185 0.000 1.003 12 S CB 1.372 64.636 63.200 0.107 0.000 1.067 12 S HN 0.763 nan 8.310 nan 0.000 0.546 13 S N 1.060 116.866 115.700 0.176 0.000 2.399 13 S HA -0.172 4.303 4.470 0.007 0.000 0.231 13 S C 1.947 176.602 174.600 0.092 0.000 1.022 13 S CA 1.405 59.709 58.200 0.174 0.000 0.983 13 S CB -1.434 61.836 63.200 0.117 0.000 0.803 13 S HN 1.057 nan 8.310 nan 0.000 0.480 14 S N 2.155 117.898 115.700 0.072 0.000 2.383 14 S HA -0.142 4.332 4.470 0.007 0.000 0.227 14 S C 1.496 176.120 174.600 0.041 0.000 1.026 14 S CA 1.124 59.350 58.200 0.043 0.000 0.981 14 S CB -0.753 62.470 63.200 0.039 0.000 0.818 14 S HN 0.475 nan 8.310 nan 0.000 0.472 15 D N 1.701 122.145 120.400 0.074 0.000 2.097 15 D HA -0.049 4.596 4.640 0.007 0.000 0.195 15 D C 2.184 178.473 176.300 -0.019 0.000 0.989 15 D CA 1.196 55.237 54.000 0.068 0.000 0.827 15 D CB -0.549 40.358 40.800 0.178 0.000 0.966 15 D HN 0.342 nan 8.370 nan 0.000 0.456 16 V N 0.933 120.821 119.914 -0.044 0.000 2.343 16 V HA -0.204 3.920 4.120 0.007 0.000 0.247 16 V C 2.541 178.575 176.094 -0.100 0.000 1.051 16 V CA 1.613 63.828 62.300 -0.142 0.000 1.036 16 V CB -0.550 31.142 31.823 -0.219 0.000 0.654 16 V HN 0.124 nan 8.190 nan 0.000 0.451 17 S N -0.174 115.492 115.700 -0.057 0.000 2.359 17 S HA -0.220 4.254 4.470 0.007 0.000 0.224 17 S C 2.100 176.655 174.600 -0.074 0.000 1.035 17 S CA 2.037 60.196 58.200 -0.069 0.000 1.018 17 S CB -0.491 62.684 63.200 -0.042 0.000 0.876 17 S HN 0.683 nan 8.310 nan 0.000 0.448 18 T N 2.391 116.922 114.554 -0.039 0.000 2.684 18 T HA -0.081 4.273 4.350 0.007 0.000 0.267 18 T C 2.150 176.840 174.700 -0.017 0.000 1.036 18 T CA 1.358 63.444 62.100 -0.024 0.000 1.148 18 T CB -0.548 68.325 68.868 0.009 0.000 0.863 18 T HN 0.474 nan 8.240 nan 0.000 0.436 19 A N 1.022 123.849 122.820 0.013 0.000 1.898 19 A HA -0.151 4.173 4.320 0.007 0.000 0.216 19 A C 2.283 179.865 177.584 -0.003 0.000 1.181 19 A CA 1.860 53.974 52.037 0.128 0.000 0.620 19 A CB -0.792 18.283 19.000 0.126 0.000 0.819 19 A HN 0.562 nan 8.150 nan 0.000 0.442 20 Q N -0.515 119.223 119.800 -0.104 0.000 2.096 20 Q HA -0.182 4.162 4.340 0.007 0.000 0.204 20 Q C 2.203 177.934 176.000 -0.448 0.000 0.982 20 Q CA 1.766 57.403 55.803 -0.277 0.000 0.850 20 Q CB -0.354 28.247 28.738 -0.228 0.000 0.901 20 Q HN 0.614 nan 8.270 nan 0.000 0.422 21 A N 0.610 123.256 122.820 -0.290 0.000 1.902 21 A HA -0.141 4.183 4.320 0.007 0.000 0.217 21 A C 2.250 179.652 177.584 -0.303 0.000 1.181 21 A CA 1.733 53.621 52.037 -0.249 0.000 0.623 21 A CB -0.935 17.975 19.000 -0.150 0.000 0.818 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 A N -0.510 122.106 122.820 -0.339 0.000 1.877 22 A HA 0.141 4.466 4.320 0.007 0.000 0.216 22 A C 2.437 179.499 177.584 -0.870 0.000 1.186 22 A CA 1.932 53.714 52.037 -0.424 0.000 0.620 22 A CB -1.415 17.462 19.000 -0.205 0.000 0.822 22 A HN 0.722 nan 8.150 nan 0.000 0.443 23 G N -1.920 106.045 108.800 -1.391 0.000 2.418 23 G HA2 -0.266 3.698 3.960 0.007 0.000 0.217 23 G HA3 -0.266 3.698 3.960 0.007 0.000 0.217 23 G C 1.570 176.048 174.900 -0.703 0.000 1.158 23 G CA 1.254 45.450 45.100 -1.508 0.000 0.771 23 G HN 0.539 nan 8.290 nan 0.000 0.545 24 Y N 1.344 121.062 120.300 -0.971 0.000 2.224 24 Y HA -0.061 4.498 4.550 0.014 0.000 0.289 24 Y C 2.744 178.452 175.900 -0.319 0.000 1.146 24 Y CA 1.987 59.671 58.100 -0.695 0.000 1.182 24 Y CB -0.138 37.893 38.460 -0.715 0.000 0.983 24 Y HN 0.213 nan 8.280 nan 0.000 0.524 25 K N 0.003 120.197 120.400 -0.343 0.000 2.057 25 K HA -0.162 4.163 4.320 0.007 0.000 0.207 25 K C 2.000 178.422 176.600 -0.297 0.000 1.049 25 K CA 1.719 57.831 56.287 -0.293 0.000 0.931 25 K CB -0.338 32.037 32.500 -0.208 0.000 0.714 25 K HN 0.395 nan 8.250 nan 0.000 0.440 26 L N -0.098 120.951 121.223 -0.290 0.000 2.046 26 L HA -0.213 4.132 4.340 0.007 0.000 0.208 26 L C 2.669 179.441 176.870 -0.164 0.000 1.077 26 L CA 1.723 56.450 54.840 -0.188 0.000 0.747 26 L CB -0.755 41.206 42.059 -0.163 0.000 0.896 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 H N 0.299 119.210 119.070 -0.266 0.000 2.319 27 H HA -0.193 4.366 4.556 0.006 0.000 0.299 27 H C 2.170 177.286 175.328 -0.354 0.000 1.092 27 H CA 1.980 57.854 56.048 -0.289 0.000 1.302 27 H CB 0.061 29.627 29.762 -0.327 0.000 1.373 27 H HN 0.260 nan 8.280 nan 0.000 0.497 28 E N -0.531 119.284 120.200 -0.641 0.000 2.110 28 E HA -0.149 4.205 4.350 0.007 0.000 0.193 28 E C 1.147 177.517 176.600 -0.383 0.000 0.988 28 E CA 1.209 57.252 56.400 -0.595 0.000 0.804 28 E CB 0.080 29.453 29.700 -0.546 0.000 0.745 28 E HN 0.618 nan 8.360 nan 0.000 0.458 29 D N -1.027 119.199 120.400 -0.290 0.000 2.355 29 D HA 0.019 4.663 4.640 0.007 0.000 0.218 29 D C 0.899 177.103 176.300 -0.161 0.000 1.004 29 D CA 0.858 54.746 54.000 -0.187 0.000 0.880 29 D CB 0.466 41.184 40.800 -0.137 0.000 0.911 29 D HN 0.297 nan 8.370 nan 0.000 0.528 30 G N 1.362 110.042 108.800 -0.200 0.000 2.225 30 G HA2 -0.287 3.677 3.960 0.007 0.000 0.264 30 G HA3 -0.287 3.677 3.960 0.007 0.000 0.264 30 G C -0.083 174.785 174.900 -0.054 0.000 1.060 30 G CA 0.090 45.110 45.100 -0.134 0.000 0.833 30 G HN 0.348 nan 8.290 nan 0.000 0.498 31 E N -0.503 119.676 120.200 -0.036 0.000 2.299 31 E HA 0.759 5.114 4.350 0.007 0.000 0.265 31 E C 0.314 176.965 176.600 0.086 0.000 0.911 31 E CA -0.239 56.173 56.400 0.020 0.000 0.789 31 E CB 1.880 31.584 29.700 0.007 0.000 1.246 31 E HN 0.426 nan 8.360 nan 0.000 0.427 32 T N -2.178 112.453 114.554 0.128 0.000 2.901 32 T HA 0.752 5.106 4.350 0.007 0.000 0.293 32 T C -0.607 174.237 174.700 0.240 0.000 1.084 32 T CA -0.854 61.379 62.100 0.221 0.000 1.008 32 T CB 1.274 70.261 68.868 0.198 0.000 1.170 32 T HN 0.353 nan 8.240 nan 0.000 0.509 33 V N -2.287 117.842 119.914 0.359 0.000 2.925 33 V HA 0.978 5.103 4.120 0.007 0.000 0.311 33 V C 0.358 176.679 176.094 0.378 0.000 1.104 33 V CA -0.026 62.466 62.300 0.320 0.000 0.954 33 V CB 0.682 32.716 31.823 0.351 0.000 1.022 33 V HN 2.230 nan 8.190 nan 0.000 0.427 34 G N 2.372 111.323 108.800 0.252 0.000 2.781 34 G HA2 -0.074 3.890 3.960 0.007 0.000 0.683 34 G HA3 -0.074 3.890 3.960 0.007 0.000 0.683 34 G C 0.356 175.364 174.900 0.179 0.000 1.390 34 G CA -0.012 45.262 45.100 0.289 0.000 0.850 34 G HN 1.544 nan 8.290 nan 0.000 0.557 35 S N -0.138 115.651 115.700 0.148 0.000 2.423 35 S HA -0.063 4.412 4.470 0.007 0.000 0.231 35 S C 1.787 176.393 174.600 0.011 0.000 1.014 35 S CA 1.555 59.800 58.200 0.074 0.000 0.965 35 S CB -0.183 63.061 63.200 0.073 0.000 0.785 35 S HN 0.614 nan 8.310 nan 0.000 0.495 36 N N 0.843 119.515 118.700 -0.048 0.000 2.322 36 N HA 0.162 4.907 4.740 0.007 0.000 0.194 36 N C -0.614 174.682 175.510 -0.356 0.000 1.126 36 N CA -0.106 52.794 53.050 -0.250 0.000 0.845 36 N CB 0.250 38.518 38.487 -0.366 0.000 0.976 36 N HN -0.015 nan 8.380 nan 0.000 0.475 37 S N 0.881 116.497 115.700 -0.139 0.000 3.527 37 S HA -0.207 4.267 4.470 0.007 0.000 0.409 37 S C -0.817 173.840 174.600 0.096 0.000 0.900 37 S CA 0.371 58.581 58.200 0.016 0.000 1.320 37 S CB -1.387 61.833 63.200 0.033 0.000 0.915 37 S HN 0.351 nan 8.310 nan 0.000 0.575 38 Y N 1.630 122.146 120.300 0.359 0.000 2.299 38 Y HA 0.476 5.030 4.550 0.006 0.000 0.326 38 Y C -1.450 174.815 175.900 0.608 0.000 1.164 38 Y CA -2.086 56.260 58.100 0.410 0.000 1.234 38 Y CB 0.537 39.086 38.460 0.148 0.000 1.219 38 Y HN 0.165 nan 8.280 nan 0.000 0.497 39 P HA 0.165 nan 4.420 nan 0.000 0.281 39 P C -1.039 176.545 177.300 0.474 0.000 1.249 39 P CA -0.019 63.492 63.100 0.684 0.000 0.810 39 P CB 1.515 33.592 31.700 0.627 0.000 1.008 40 H N -0.576 118.743 119.070 0.416 0.000 2.941 40 H HA 0.464 5.025 4.556 0.008 0.000 0.344 40 H C -0.777 174.728 175.328 0.295 0.000 1.235 40 H CA -1.244 54.987 56.048 0.307 0.000 1.149 40 H CB 1.164 31.020 29.762 0.156 0.000 1.885 40 H HN 0.250 nan 8.280 nan 0.000 0.558 41 K N 0.877 121.530 120.400 0.422 0.000 2.448 41 K HA -0.004 4.321 4.320 0.007 0.000 0.278 41 K C -1.383 175.323 176.600 0.175 0.000 1.009 41 K CA -0.133 56.214 56.287 0.100 0.000 0.995 41 K CB 0.216 32.732 32.500 0.026 0.000 0.917 41 K HN 0.484 nan 8.250 nan 0.000 0.481 42 Y N 4.299 124.523 120.300 -0.127 0.000 2.369 42 Y HA 0.221 4.774 4.550 0.005 0.000 0.337 42 Y C -0.031 175.815 175.900 -0.090 0.000 0.961 42 Y CA -0.449 57.603 58.100 -0.080 0.000 1.186 42 Y CB 0.668 39.040 38.460 -0.148 0.000 1.139 42 Y HN 0.753 nan 8.280 nan 0.000 0.494 43 N N 4.100 122.376 118.700 -0.708 0.000 2.512 43 N HA -0.131 4.613 4.740 0.007 0.000 0.183 43 N C 0.019 175.077 175.510 -0.752 0.000 1.073 43 N CA 0.690 53.304 53.050 -0.726 0.000 0.911 43 N CB -0.145 37.726 38.487 -1.028 0.000 0.964 43 N HN 0.821 nan 8.380 nan 0.000 0.447 44 N N -0.775 117.216 118.700 -1.182 0.000 2.738 44 N HA -0.240 4.504 4.740 0.007 0.000 0.249 44 N C -0.338 174.982 175.510 -0.316 0.000 1.047 44 N CA -0.259 52.450 53.050 -0.570 0.000 0.707 44 N CB -0.713 37.786 38.487 0.020 0.000 0.937 44 N HN 0.293 nan 8.380 nan 0.000 0.545 45 Y N 0.051 120.202 120.300 -0.248 0.000 2.333 45 Y HA -0.135 4.421 4.550 0.009 0.000 0.290 45 Y C 2.176 177.976 175.900 -0.167 0.000 1.144 45 Y CA 1.301 59.316 58.100 -0.141 0.000 1.228 45 Y CB -0.205 38.209 38.460 -0.076 0.000 0.985 45 Y HN 0.320 nan 8.280 nan 0.000 0.542 46 E N -0.681 119.456 120.200 -0.105 0.000 2.153 46 E HA 0.004 4.359 4.350 0.007 0.000 0.194 46 E C 1.902 178.219 176.600 -0.471 0.000 0.988 46 E CA 1.127 57.294 56.400 -0.388 0.000 0.811 46 E CB -0.502 28.646 29.700 -0.919 0.000 0.746 46 E HN 0.422 nan 8.360 nan 0.000 0.466 47 G N -0.173 108.407 108.800 -0.367 0.000 2.149 47 G HA2 -0.268 3.697 3.960 0.007 0.000 0.235 47 G HA3 -0.268 3.697 3.960 0.007 0.000 0.235 47 G C -0.227 174.493 174.900 -0.299 0.000 1.018 47 G CA -0.199 44.750 45.100 -0.251 0.000 0.728 47 G HN 0.108 nan 8.290 nan 0.000 0.508 48 F N 0.874 120.630 119.950 -0.323 0.000 2.595 48 F HA 0.224 4.755 4.527 0.006 0.000 0.359 48 F C 1.229 176.652 175.800 -0.628 0.000 1.147 48 F CA -0.415 57.227 58.000 -0.598 0.000 1.341 48 F CB 0.541 38.835 39.000 -1.177 0.000 1.104 48 F HN 0.050 nan 8.300 nan 0.000 0.603 49 D N 3.460 123.737 120.400 -0.205 0.000 2.994 49 D HA 0.048 4.692 4.640 0.007 0.000 0.240 49 D C -0.292 175.980 176.300 -0.047 0.000 1.195 49 D CA 0.072 54.010 54.000 -0.102 0.000 0.957 49 D CB -0.374 40.416 40.800 -0.017 0.000 1.105 49 D HN 0.064 nan 8.370 nan 0.000 0.477 50 F N 1.125 121.105 119.950 0.051 0.000 2.529 50 F HA -0.046 4.484 4.527 0.006 0.000 0.365 50 F C 2.151 177.986 175.800 0.057 0.000 1.102 50 F CA -0.726 57.269 58.000 -0.007 0.000 1.271 50 F CB 0.594 39.508 39.000 -0.144 0.000 1.120 50 F HN -0.008 nan 8.300 nan 0.000 0.579 51 S N 0.523 116.368 115.700 0.242 0.000 2.593 51 S HA 0.198 4.673 4.470 0.007 0.000 0.217 51 S C 0.169 174.862 174.600 0.155 0.000 0.966 51 S CA -0.229 58.066 58.200 0.158 0.000 0.914 51 S CB -0.273 62.990 63.200 0.106 0.000 0.776 51 S HN 0.356 nan 8.310 nan 0.000 0.523 52 V N 2.616 122.652 119.914 0.205 0.000 2.667 52 V HA 0.640 4.764 4.120 0.007 0.000 0.308 52 V C 0.164 176.419 176.094 0.268 0.000 1.048 52 V CA -0.656 61.753 62.300 0.181 0.000 0.928 52 V CB 2.007 33.906 31.823 0.128 0.000 1.004 52 V HN 0.603 nan 8.190 nan 0.000 0.444 53 S N 4.267 120.055 115.700 0.147 0.000 2.576 53 S HA 0.381 4.855 4.470 0.007 0.000 0.276 53 S C 0.300 174.808 174.600 -0.154 0.000 1.339 53 S CA 0.045 58.281 58.200 0.060 0.000 1.039 53 S CB 1.083 64.291 63.200 0.014 0.000 0.902 53 S HN 1.334 nan 8.310 nan 0.000 0.516 54 S N 2.221 117.653 115.700 -0.447 0.000 2.617 54 S HA 0.476 4.951 4.470 0.007 0.000 0.259 54 S C -2.186 172.155 174.600 -0.432 0.000 1.301 54 S CA -1.035 56.585 58.200 -0.966 0.000 0.984 54 S CB -0.703 61.976 63.200 -0.867 0.000 0.954 54 S HN 0.811 nan 8.310 nan 0.000 0.572 55 P HA 0.307 nan 4.420 nan 0.000 0.274 55 P C -1.402 175.445 177.300 -0.756 0.000 1.237 55 P CA -0.271 62.474 63.100 -0.593 0.000 0.793 55 P CB 0.147 31.619 31.700 -0.380 0.000 0.977 56 Y N -0.297 119.711 120.300 -0.488 0.000 2.487 56 Y HA 0.510 5.062 4.550 0.003 0.000 0.337 56 Y C 0.016 175.347 175.900 -0.948 0.000 1.076 56 Y CA -0.443 57.342 58.100 -0.525 0.000 1.115 56 Y CB 1.391 39.739 38.460 -0.187 0.000 1.235 56 Y HN 0.267 nan 8.280 nan 0.000 0.468 57 Y N -0.188 119.871 120.300 -0.402 0.000 2.477 57 Y HA 0.447 4.999 4.550 0.003 0.000 0.347 57 Y C -0.290 175.238 175.900 -0.619 0.000 0.981 57 Y CA -1.377 56.387 58.100 -0.559 0.000 1.033 57 Y CB 1.816 39.724 38.460 -0.918 0.000 1.245 57 Y HN 0.502 nan 8.280 nan 0.000 0.455 58 E N 2.515 122.588 120.200 -0.210 0.000 2.242 58 E HA 0.269 4.624 4.350 0.007 0.000 0.275 58 E C -1.390 175.252 176.600 0.070 0.000 1.002 58 E CA -0.803 55.472 56.400 -0.208 0.000 0.841 58 E CB 2.301 31.851 29.700 -0.249 0.000 1.109 58 E HN 0.621 nan 8.360 nan 0.000 0.394 59 W N 3.522 124.716 121.300 -0.177 0.000 3.615 59 W HA 0.253 4.919 4.660 0.009 0.000 0.319 59 W C -3.210 173.099 176.519 -0.350 0.000 1.172 59 W CA -1.986 55.268 57.345 -0.152 0.000 1.240 59 W CB 1.628 31.180 29.460 0.154 0.000 1.313 59 W HN 0.329 nan 8.180 nan 0.000 0.487 60 P HA 0.159 nan 4.420 nan 0.000 0.268 60 P C -0.548 176.337 177.300 -0.691 0.000 1.205 60 P CA 0.405 62.897 63.100 -1.013 0.000 0.771 60 P CB 1.128 31.985 31.700 -1.406 0.000 0.858 61 I N 3.224 123.532 120.570 -0.437 0.000 2.433 61 I HA 0.351 4.526 4.170 0.007 0.000 0.292 61 I C -1.201 174.785 176.117 -0.220 0.000 1.001 61 I CA -0.994 60.102 61.300 -0.340 0.000 1.119 61 I CB 0.800 38.468 38.000 -0.552 0.000 1.289 61 I HN 0.105 nan 8.210 nan 0.000 0.438 62 L N 6.404 127.592 121.223 -0.058 0.000 2.317 62 L HA 0.405 4.749 4.340 0.007 0.000 0.281 62 L C 1.342 178.361 176.870 0.249 0.000 1.024 62 L CA -0.534 54.356 54.840 0.084 0.000 0.810 62 L CB 1.933 44.036 42.059 0.075 0.000 1.240 62 L HN 0.740 nan 8.230 nan 0.000 0.427 63 S N -0.913 114.936 115.700 0.249 0.000 2.474 63 S HA -0.144 4.330 4.470 0.007 0.000 0.235 63 S C 1.739 176.401 174.600 0.105 0.000 0.997 63 S CA 0.802 59.107 58.200 0.176 0.000 0.949 63 S CB -0.277 62.949 63.200 0.044 0.000 0.766 63 S HN 0.806 nan 8.310 nan 0.000 0.517 64 S N 0.979 116.738 115.700 0.098 0.000 2.453 64 S HA 0.302 4.776 4.470 0.007 0.000 0.231 64 S C 1.819 176.465 174.600 0.076 0.000 1.005 64 S CA 0.766 59.008 58.200 0.069 0.000 0.949 64 S CB -0.971 62.266 63.200 0.060 0.000 0.774 64 S HN 1.498 nan 8.310 nan 0.000 0.510 65 G N 0.685 109.550 108.800 0.108 0.000 2.175 65 G HA2 -0.168 3.796 3.960 0.007 0.000 0.244 65 G HA3 -0.168 3.796 3.960 0.007 0.000 0.244 65 G C -0.421 174.529 174.900 0.084 0.000 0.982 65 G CA 0.128 45.290 45.100 0.103 0.000 0.641 65 G HN 0.553 nan 8.290 nan 0.000 0.527 66 D N -0.206 120.242 120.400 0.080 0.000 2.340 66 D HA 0.550 5.194 4.640 0.007 0.000 0.251 66 D C 0.661 177.020 176.300 0.099 0.000 1.080 66 D CA -0.355 53.690 54.000 0.075 0.000 0.971 66 D CB 1.854 42.689 40.800 0.059 0.000 1.137 66 D HN 0.080 nan 8.370 nan 0.000 0.475 67 V N 1.750 121.733 119.914 0.116 0.000 2.583 67 V HA -0.017 4.107 4.120 0.007 0.000 0.287 67 V C -0.026 176.191 176.094 0.205 0.000 1.051 67 V CA -0.564 61.854 62.300 0.197 0.000 1.010 67 V CB 0.551 32.496 31.823 0.203 0.000 0.988 67 V HN 0.396 nan 8.190 nan 0.000 0.478 68 Y N 4.232 124.582 120.300 0.084 0.000 2.717 68 Y HA 0.131 4.685 4.550 0.007 0.000 0.330 68 Y C 1.240 177.193 175.900 0.088 0.000 1.217 68 Y CA 0.760 58.813 58.100 -0.077 0.000 1.506 68 Y CB 0.922 39.052 38.460 -0.551 0.000 1.268 68 Y HN 0.716 nan 8.280 nan 0.000 0.561 69 S N 2.863 118.193 115.700 -0.617 0.000 2.960 69 S HA 0.609 5.083 4.470 0.007 0.000 0.256 69 S C 0.205 174.477 174.600 -0.546 0.000 1.017 69 S CA -0.016 57.958 58.200 -0.377 0.000 1.144 69 S CB -0.168 62.951 63.200 -0.135 0.000 1.109 69 S HN 1.567 nan 8.310 nan 0.000 0.638 70 G N -0.511 107.564 108.800 -1.209 0.000 2.357 70 G HA2 0.480 4.445 3.960 0.007 0.000 0.643 70 G HA3 0.480 4.445 3.960 0.007 0.000 0.643 70 G C 0.122 174.836 174.900 -0.311 0.000 1.358 70 G CA -0.133 44.623 45.100 -0.574 0.000 0.986 70 G HN 1.925 nan 8.290 nan 0.000 0.620 71 G N -1.051 107.759 108.800 0.017 0.000 2.681 71 G HA2 0.284 4.249 3.960 0.007 0.000 0.220 71 G HA3 0.284 4.249 3.960 0.007 0.000 0.220 71 G C 0.608 175.662 174.900 0.256 0.000 1.353 71 G CA 0.763 45.923 45.100 0.099 0.000 0.872 71 G HN 2.315 nan 8.290 nan 0.000 0.557 72 S N 1.426 117.238 115.700 0.186 0.000 2.544 72 S HA 0.390 4.865 4.470 0.007 0.000 0.290 72 S C 0.005 174.741 174.600 0.228 0.000 1.276 72 S CA 0.213 58.521 58.200 0.180 0.000 1.075 72 S CB 0.750 64.015 63.200 0.108 0.000 0.849 72 S HN 0.649 nan 8.310 nan 0.000 0.494 73 P HA 0.232 nan 4.420 nan 0.000 0.251 73 P C 0.894 178.112 177.300 -0.137 0.000 1.223 73 P CA 0.591 63.568 63.100 -0.205 0.000 0.796 73 P CB -0.457 30.967 31.700 -0.461 0.000 1.068 74 G N 0.803 109.603 108.800 0.000 0.000 2.645 74 G HA2 -0.141 3.824 3.960 0.007 0.000 0.239 74 G HA3 -0.141 3.824 3.960 0.007 0.000 0.239 74 G C 0.714 175.652 174.900 0.063 0.000 1.331 74 G CA -0.107 45.010 45.100 0.029 0.000 0.890 74 G HN 0.342 nan 8.290 nan 0.000 0.572 75 A N -0.774 122.101 122.820 0.092 0.000 2.303 75 A HA 0.478 4.802 4.320 0.007 0.000 0.217 75 A C 0.552 178.199 177.584 0.104 0.000 1.205 75 A CA 1.359 53.497 52.037 0.169 0.000 0.875 75 A CB 0.146 19.246 19.000 0.166 0.000 0.910 75 A HN 0.620 nan 8.150 nan 0.000 0.501 76 D N 0.694 121.110 120.400 0.027 0.000 2.181 76 D HA 0.577 5.221 4.640 0.007 0.000 0.248 76 D C -0.117 176.063 176.300 -0.201 0.000 1.020 76 D CA -0.097 53.878 54.000 -0.041 0.000 0.891 76 D CB 1.122 41.934 40.800 0.021 0.000 1.187 76 D HN 0.074 nan 8.370 nan 0.000 0.443 77 R N 0.197 120.536 120.500 -0.267 0.000 2.740 77 R HA 0.532 4.877 4.340 0.007 0.000 0.273 77 R C -0.891 175.175 176.300 -0.390 0.000 0.998 77 R CA -1.011 54.868 56.100 -0.369 0.000 0.900 77 R CB 1.777 31.819 30.300 -0.431 0.000 1.223 77 R HN 0.324 nan 8.270 nan 0.000 0.466 78 V N -1.046 118.689 119.914 -0.297 0.000 2.398 78 V HA 0.598 4.722 4.120 0.007 0.000 0.286 78 V C 0.015 175.985 176.094 -0.207 0.000 1.026 78 V CA -0.870 61.281 62.300 -0.250 0.000 0.868 78 V CB 1.758 33.523 31.823 -0.096 0.000 0.982 78 V HN 0.363 nan 8.190 nan 0.000 0.443 79 V N 7.020 126.706 119.914 -0.380 0.000 2.350 79 V HA 0.624 4.748 4.120 0.007 0.000 0.276 79 V C -0.096 175.823 176.094 -0.293 0.000 1.028 79 V CA -0.167 61.838 62.300 -0.492 0.000 0.860 79 V CB 0.473 31.781 31.823 -0.858 0.000 0.990 79 V HN 0.931 nan 8.190 nan 0.000 0.453 80 F N 3.287 123.150 119.950 -0.144 0.000 2.631 80 F HA 0.882 5.410 4.527 0.002 0.000 0.328 80 F C -0.228 175.631 175.800 0.098 0.000 1.067 80 F CA -1.206 56.755 58.000 -0.066 0.000 0.969 80 F CB 1.323 40.291 39.000 -0.055 0.000 1.332 80 F HN 0.460 nan 8.300 nan 0.000 0.490 81 N N -0.601 118.270 118.700 0.286 0.000 2.815 81 N HA 0.257 5.001 4.740 0.007 0.000 0.315 81 N C 0.411 176.137 175.510 0.361 0.000 1.320 81 N CA -0.571 52.618 53.050 0.232 0.000 0.846 81 N CB 0.443 39.010 38.487 0.133 0.000 1.344 81 N HN 0.735 nan 8.380 nan 0.000 0.593 82 E N -0.614 119.765 120.200 0.298 0.000 2.171 82 E HA -0.117 4.237 4.350 0.007 0.000 0.197 82 E C 0.162 176.960 176.600 0.330 0.000 0.997 82 E CA 1.421 58.030 56.400 0.348 0.000 0.810 82 E CB -0.265 29.588 29.700 0.256 0.000 0.738 82 E HN 0.529 nan 8.360 nan 0.000 0.467 83 N N 0.710 119.509 118.700 0.166 0.000 2.313 83 N HA -0.024 4.721 4.740 0.007 0.000 0.207 83 N C -0.210 175.195 175.510 -0.175 0.000 1.141 83 N CA 0.307 53.382 53.050 0.042 0.000 0.830 83 N CB 0.152 38.654 38.487 0.026 0.000 1.008 83 N HN 0.112 nan 8.380 nan 0.000 0.481 84 N N 1.280 119.800 118.700 -0.300 0.000 2.754 84 N HA -0.203 4.542 4.740 0.007 0.000 0.248 84 N C -1.167 174.185 175.510 -0.264 0.000 1.093 84 N CA 0.612 53.289 53.050 -0.622 0.000 0.699 84 N CB -1.251 36.448 38.487 -1.313 0.000 1.016 84 N HN 0.445 nan 8.380 nan 0.000 0.552 85 Q N 0.205 119.961 119.800 -0.074 0.000 2.271 85 Q HA 0.403 4.747 4.340 0.007 0.000 0.258 85 Q C -0.109 175.886 176.000 -0.009 0.000 0.936 85 Q CA -1.055 54.722 55.803 -0.043 0.000 0.909 85 Q CB 1.754 30.488 28.738 -0.005 0.000 1.253 85 Q HN 0.326 nan 8.270 nan 0.000 0.440 86 L N 1.955 123.149 121.223 -0.049 0.000 2.462 86 L HA 0.165 4.509 4.340 0.007 0.000 0.272 86 L C 0.428 177.213 176.870 -0.143 0.000 1.166 86 L CA 0.748 55.537 54.840 -0.084 0.000 0.880 86 L CB 0.658 42.658 42.059 -0.099 0.000 1.142 86 L HN 0.848 nan 8.230 nan 0.000 0.473 87 A N 3.684 126.321 122.820 -0.305 0.000 1.956 87 A HA 0.670 4.994 4.320 0.007 0.000 0.212 87 A C 0.937 178.132 177.584 -0.649 0.000 1.188 87 A CA 0.817 52.510 52.037 -0.573 0.000 0.675 87 A CB -0.410 17.927 19.000 -1.104 0.000 0.845 87 A HN 1.065 nan 8.150 nan 0.000 0.455 88 G N -2.487 105.946 108.800 -0.611 0.000 2.313 88 G HA2 0.440 4.405 3.960 0.007 0.000 0.296 88 G HA3 0.440 4.405 3.960 0.007 0.000 0.296 88 G C -1.824 172.791 174.900 -0.475 0.000 1.356 88 G CA -0.006 44.844 45.100 -0.417 0.000 0.833 88 G HN 0.573 nan 8.290 nan 0.000 0.552 89 V N 1.209 120.880 119.914 -0.406 0.000 2.444 89 V HA 0.711 4.835 4.120 0.007 0.000 0.294 89 V C 0.353 176.251 176.094 -0.326 0.000 1.022 89 V CA -0.544 61.493 62.300 -0.437 0.000 0.850 89 V CB 0.925 32.404 31.823 -0.574 0.000 0.992 89 V HN 0.945 nan 8.190 nan 0.000 0.426 90 I N 1.368 121.715 120.570 -0.372 0.000 3.002 90 I HA 0.964 5.138 4.170 0.007 0.000 0.310 90 I C -0.525 175.546 176.117 -0.075 0.000 1.087 90 I CA -0.515 60.615 61.300 -0.283 0.000 1.017 90 I CB 2.693 40.371 38.000 -0.537 0.000 1.226 90 I HN 0.564 nan 8.210 nan 0.000 0.443 91 T N -0.229 114.432 114.554 0.178 0.000 2.894 91 T HA 0.389 4.743 4.350 0.007 0.000 0.309 91 T C 0.125 174.975 174.700 0.249 0.000 1.208 91 T CA -0.380 61.853 62.100 0.221 0.000 1.016 91 T CB 1.255 70.205 68.868 0.136 0.000 1.192 91 T HN 0.731 nan 8.240 nan 0.000 0.491 92 H N 1.647 120.796 119.070 0.132 0.000 2.502 92 H HA 0.149 4.710 4.556 0.008 0.000 0.283 92 H C 0.838 176.166 175.328 0.000 0.000 1.015 92 H CA 0.701 56.694 56.048 -0.092 0.000 1.298 92 H CB -0.007 29.654 29.762 -0.168 0.000 1.411 92 H HN 0.497 nan 8.280 nan 0.000 0.556 93 T N 0.305 114.954 114.554 0.158 0.000 2.867 93 T HA 0.251 4.606 4.350 0.007 0.000 0.297 93 T C 1.274 176.032 174.700 0.096 0.000 0.989 93 T CA 0.903 63.067 62.100 0.106 0.000 1.159 93 T CB 0.533 69.456 68.868 0.092 0.000 0.928 93 T HN 0.618 nan 8.240 nan 0.000 0.538 94 G N 1.852 110.696 108.800 0.073 0.000 2.179 94 G HA2 -0.037 3.927 3.960 0.007 0.000 0.260 94 G HA3 -0.037 3.927 3.960 0.007 0.000 0.260 94 G C 0.136 175.081 174.900 0.075 0.000 0.977 94 G CA -0.071 45.070 45.100 0.068 0.000 0.641 94 G HN 1.190 nan 8.290 nan 0.000 0.533 95 A N 0.044 122.913 122.820 0.083 0.000 2.350 95 A HA 0.885 5.209 4.320 0.007 0.000 0.324 95 A C 0.513 178.124 177.584 0.045 0.000 1.118 95 A CA 0.674 52.761 52.037 0.082 0.000 0.783 95 A CB 1.190 20.264 19.000 0.124 0.000 1.236 95 A HN 1.820 nan 8.150 nan 0.000 0.457 96 S N 1.454 117.173 115.700 0.032 0.000 2.585 96 S HA 0.546 5.020 4.470 0.007 0.000 0.273 96 S C 1.129 175.721 174.600 -0.014 0.000 1.339 96 S CA 0.151 58.355 58.200 0.007 0.000 1.028 96 S CB 0.545 63.749 63.200 0.006 0.000 0.906 96 S HN 2.598 nan 8.310 nan 0.000 0.528 97 G N 2.630 111.408 108.800 -0.037 0.000 2.672 97 G HA2 -0.360 3.605 3.960 0.007 0.000 0.324 97 G HA3 -0.360 3.605 3.960 0.007 0.000 0.324 97 G C 0.459 175.283 174.900 -0.126 0.000 1.286 97 G CA 0.577 45.637 45.100 -0.067 0.000 1.004 97 G HN 0.804 nan 8.290 nan 0.000 0.548 98 N N 2.319 120.948 118.700 -0.120 0.000 2.251 98 N HA 0.094 4.838 4.740 0.007 0.000 0.217 98 N C 0.574 176.042 175.510 -0.069 0.000 1.124 98 N CA 0.173 53.102 53.050 -0.201 0.000 0.843 98 N CB -0.202 38.206 38.487 -0.131 0.000 1.024 98 N HN 0.533 nan 8.380 nan 0.000 0.501 99 N N -0.521 118.177 118.700 -0.004 0.000 2.317 99 N HA 0.260 5.005 4.740 0.007 0.000 0.245 99 N C -0.774 174.750 175.510 0.023 0.000 1.294 99 N CA 0.255 53.350 53.050 0.075 0.000 0.924 99 N CB 0.570 39.112 38.487 0.092 0.000 1.186 99 N HN -0.077 nan 8.380 nan 0.000 0.495 100 F N -0.454 119.665 119.950 0.283 0.000 2.593 100 F HA 0.590 5.123 4.527 0.011 0.000 0.320 100 F C -0.130 175.884 175.800 0.357 0.000 1.060 100 F CA -0.837 57.329 58.000 0.275 0.000 0.940 100 F CB 1.446 40.642 39.000 0.328 0.000 1.268 100 F HN 0.099 nan 8.300 nan 0.000 0.475 101 V N -1.683 118.541 119.914 0.516 0.000 3.040 101 V HA 0.607 4.731 4.120 0.007 0.000 0.312 101 V C -0.690 175.522 176.094 0.197 0.000 1.115 101 V CA -1.087 61.460 62.300 0.412 0.000 0.998 101 V CB 1.776 33.744 31.823 0.242 0.000 1.042 101 V HN 0.747 nan 8.190 nan 0.000 0.433 102 E N 0.623 120.836 120.200 0.020 0.000 2.366 102 E HA 0.339 4.693 4.350 0.007 0.000 0.266 102 E C -0.759 175.832 176.600 -0.016 0.000 1.051 102 E CA -0.430 55.866 56.400 -0.173 0.000 0.884 102 E CB 1.343 30.892 29.700 -0.250 0.000 1.006 102 E HN 0.842 nan 8.360 nan 0.000 0.417 103 c N 2.764 121.363 118.600 -0.002 0.000 2.527 103 c HA 0.199 4.774 4.570 0.007 0.000 0.396 103 c C 1.182 175.336 174.090 0.107 0.000 1.289 103 c CA -0.596 55.785 56.329 0.087 0.000 2.047 103 c CB -0.352 42.241 42.510 0.139 0.000 2.568 103 c HN 0.725 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.603 114.554 0.082 0.000 3.816 104 T HA 0.000 4.354 4.350 0.007 0.000 0.228 104 T CA 0.000 62.125 62.100 0.042 0.000 1.349 104 T CB 0.000 68.883 68.868 0.026 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658