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 1loy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPA KYNNYEGFDF DATA SEQUENCE SVSSPYYAWP 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 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 c N 1.159 119.739 118.600 -0.033 0.000 2.388 2 c HA 0.474 5.046 4.570 0.004 0.000 0.362 2 c C 1.197 175.247 174.090 -0.067 0.000 1.266 2 c CA -0.299 56.014 56.329 -0.027 0.000 2.028 2 c CB 0.283 42.781 42.510 -0.020 0.000 2.440 2 c HN 0.851 nan 8.230 nan 0.000 0.547 3 D N 0.020 120.371 120.400 -0.081 0.000 2.234 3 D HA 0.018 4.661 4.640 0.004 0.000 0.205 3 D C -0.401 175.557 176.300 -0.571 0.000 0.962 3 D CA 1.562 55.381 54.000 -0.301 0.000 0.855 3 D CB 0.231 40.869 40.800 -0.270 0.000 0.951 3 D HN 0.660 nan 8.370 nan 0.000 0.500 4 Y N -0.528 119.812 120.300 0.066 0.000 2.421 4 Y HA 0.298 4.848 4.550 0.001 0.000 0.339 4 Y C -0.321 175.632 175.900 0.087 0.000 0.996 4 Y CA -0.786 57.365 58.100 0.085 0.000 1.046 4 Y CB 2.225 40.763 38.460 0.130 0.000 1.226 4 Y HN -0.426 nan 8.280 nan 0.000 0.445 5 T N 2.783 117.449 114.554 0.187 0.000 2.815 5 T HA 0.393 4.746 4.350 0.004 0.000 0.289 5 T C -0.985 173.781 174.700 0.111 0.000 1.000 5 T CA -0.434 61.721 62.100 0.092 0.000 0.958 5 T CB 0.115 69.003 68.868 0.033 0.000 0.944 5 T HN 0.653 nan 8.240 nan 0.000 0.442 6 c N 4.090 122.753 118.600 0.106 0.000 2.301 6 c HA 0.783 5.355 4.570 0.004 0.000 0.313 6 c C 1.601 175.729 174.090 0.064 0.000 1.121 6 c CA -0.230 56.170 56.329 0.119 0.000 1.507 6 c CB -0.876 41.766 42.510 0.220 0.000 1.975 6 c HN 1.293 nan 8.230 nan 0.000 0.425 7 G N 3.856 112.687 108.800 0.052 0.000 2.565 7 G HA2 -0.323 3.640 3.960 0.004 0.000 0.295 7 G HA3 -0.323 3.640 3.960 0.004 0.000 0.295 7 G C 1.133 176.036 174.900 0.005 0.000 1.165 7 G CA 0.807 45.928 45.100 0.034 0.000 0.977 7 G HN 1.269 nan 8.290 nan 0.000 0.546 8 S N 0.778 116.473 115.700 -0.009 0.000 2.556 8 S HA 0.250 4.723 4.470 0.004 0.000 0.216 8 S C 0.592 175.144 174.600 -0.080 0.000 0.970 8 S CA 0.655 58.835 58.200 -0.033 0.000 0.912 8 S CB 0.064 63.251 63.200 -0.023 0.000 0.790 8 S HN 0.629 nan 8.310 nan 0.000 0.504 9 N N 1.678 120.311 118.700 -0.112 0.000 2.472 9 N HA 0.288 5.031 4.740 0.004 0.000 0.277 9 N C -1.145 174.114 175.510 -0.419 0.000 1.081 9 N CA -0.282 52.597 53.050 -0.283 0.000 0.973 9 N CB 1.310 39.616 38.487 -0.301 0.000 1.105 9 N HN 0.296 nan 8.380 nan 0.000 0.470 10 c N 4.219 122.526 118.600 -0.487 0.000 2.303 10 c HA 0.586 5.158 4.570 0.004 0.000 0.326 10 c C -1.173 172.635 174.090 -0.470 0.000 1.285 10 c CA -0.520 55.601 56.329 -0.347 0.000 1.675 10 c CB -1.435 40.973 42.510 -0.169 0.000 2.289 10 c HN 0.585 nan 8.230 nan 0.000 0.512 11 Y N 3.452 123.801 120.300 0.081 0.000 2.462 11 Y HA 0.562 5.116 4.550 0.006 0.000 0.346 11 Y C 0.628 176.607 175.900 0.133 0.000 0.976 11 Y CA -0.505 57.659 58.100 0.106 0.000 1.044 11 Y CB 1.866 40.403 38.460 0.127 0.000 1.230 11 Y HN 0.742 nan 8.280 nan 0.000 0.455 12 S N -0.419 115.446 115.700 0.275 0.000 2.722 12 S HA 0.356 4.828 4.470 0.004 0.000 0.292 12 S C 0.734 175.467 174.600 0.222 0.000 1.135 12 S CA -0.437 57.869 58.200 0.177 0.000 1.003 12 S CB 1.539 64.802 63.200 0.104 0.000 1.067 12 S HN 0.586 nan 8.310 nan 0.000 0.546 13 S N 1.408 117.206 115.700 0.164 0.000 2.400 13 S HA -0.139 4.334 4.470 0.004 0.000 0.232 13 S C 2.212 176.878 174.600 0.110 0.000 1.025 13 S CA 1.549 59.856 58.200 0.179 0.000 0.993 13 S CB -0.794 62.469 63.200 0.105 0.000 0.808 13 S HN 0.930 nan 8.310 nan 0.000 0.478 14 S N 2.100 117.850 115.700 0.083 0.000 2.382 14 S HA -0.146 4.326 4.470 0.004 0.000 0.228 14 S C 1.362 175.997 174.600 0.058 0.000 1.027 14 S CA 1.125 59.358 58.200 0.056 0.000 0.991 14 S CB -0.487 62.741 63.200 0.047 0.000 0.823 14 S HN 0.372 nan 8.310 nan 0.000 0.469 15 D N 1.595 122.050 120.400 0.092 0.000 2.117 15 D HA -0.035 4.607 4.640 0.004 0.000 0.197 15 D C 2.173 178.480 176.300 0.011 0.000 0.987 15 D CA 1.150 55.203 54.000 0.088 0.000 0.829 15 D CB -0.437 40.480 40.800 0.194 0.000 0.961 15 D HN 0.350 nan 8.370 nan 0.000 0.460 16 V N 1.002 120.912 119.914 -0.007 0.000 2.358 16 V HA -0.191 3.932 4.120 0.004 0.000 0.246 16 V C 2.536 178.593 176.094 -0.061 0.000 1.047 16 V CA 1.512 63.753 62.300 -0.098 0.000 1.035 16 V CB -0.484 31.253 31.823 -0.143 0.000 0.658 16 V HN 0.120 nan 8.190 nan 0.000 0.452 17 S N -0.227 115.457 115.700 -0.026 0.000 2.368 17 S HA -0.202 4.270 4.470 0.004 0.000 0.225 17 S C 2.089 176.660 174.600 -0.047 0.000 1.030 17 S CA 1.962 60.136 58.200 -0.043 0.000 0.999 17 S CB -0.414 62.772 63.200 -0.025 0.000 0.844 17 S HN 0.683 nan 8.310 nan 0.000 0.459 18 T N 2.320 116.865 114.554 -0.015 0.000 2.708 18 T HA -0.020 4.332 4.350 0.004 0.000 0.266 18 T C 2.169 176.877 174.700 0.014 0.000 1.037 18 T CA 1.241 63.340 62.100 -0.001 0.000 1.146 18 T CB -0.490 68.395 68.868 0.028 0.000 0.865 18 T HN 0.463 nan 8.240 nan 0.000 0.435 19 A N 1.192 124.040 122.820 0.046 0.000 1.902 19 A HA -0.159 4.164 4.320 0.004 0.000 0.217 19 A C 2.278 179.898 177.584 0.061 0.000 1.181 19 A CA 1.876 54.014 52.037 0.167 0.000 0.623 19 A CB -0.773 18.317 19.000 0.150 0.000 0.818 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 Q N -0.479 119.294 119.800 -0.045 0.000 2.084 20 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 20 Q C 2.138 177.907 176.000 -0.385 0.000 0.978 20 Q CA 1.626 57.310 55.803 -0.198 0.000 0.844 20 Q CB -0.353 28.284 28.738 -0.170 0.000 0.898 20 Q HN 0.594 nan 8.270 nan 0.000 0.426 21 A N 0.701 123.370 122.820 -0.250 0.000 1.902 21 A HA -0.112 4.210 4.320 0.004 0.000 0.217 21 A C 2.264 179.688 177.584 -0.267 0.000 1.181 21 A CA 1.658 53.560 52.037 -0.226 0.000 0.623 21 A CB -0.924 17.996 19.000 -0.133 0.000 0.818 21 A HN 0.568 nan 8.150 nan 0.000 0.443 22 A N -0.501 122.146 122.820 -0.289 0.000 1.873 22 A HA 0.155 4.477 4.320 0.004 0.000 0.215 22 A C 2.429 179.537 177.584 -0.793 0.000 1.186 22 A CA 1.873 53.694 52.037 -0.361 0.000 0.616 22 A CB -1.398 17.527 19.000 -0.125 0.000 0.823 22 A HN 0.720 nan 8.150 nan 0.000 0.442 23 G N -1.984 106.030 108.800 -1.310 0.000 2.422 23 G HA2 -0.258 3.704 3.960 0.004 0.000 0.218 23 G HA3 -0.258 3.704 3.960 0.004 0.000 0.218 23 G C 1.560 176.068 174.900 -0.654 0.000 1.146 23 G CA 1.258 45.461 45.100 -1.495 0.000 0.769 23 G HN 0.539 nan 8.290 nan 0.000 0.547 24 Y N 1.466 121.232 120.300 -0.891 0.000 2.242 24 Y HA -0.037 4.521 4.550 0.013 0.000 0.291 24 Y C 2.722 178.427 175.900 -0.325 0.000 1.137 24 Y CA 1.846 59.531 58.100 -0.692 0.000 1.181 24 Y CB -0.092 37.924 38.460 -0.741 0.000 0.989 24 Y HN 0.168 nan 8.280 nan 0.000 0.527 25 K N 0.620 120.837 120.400 -0.304 0.000 2.032 25 K HA -0.158 4.165 4.320 0.004 0.000 0.209 25 K C 1.954 178.389 176.600 -0.275 0.000 1.048 25 K CA 2.005 58.135 56.287 -0.261 0.000 0.927 25 K CB -0.805 31.583 32.500 -0.186 0.000 0.712 25 K HN 0.456 nan 8.250 nan 0.000 0.441 26 L N -0.293 120.767 121.223 -0.272 0.000 2.083 26 L HA -0.185 4.158 4.340 0.004 0.000 0.209 26 L C 2.506 179.278 176.870 -0.163 0.000 1.083 26 L CA 1.664 56.397 54.840 -0.177 0.000 0.752 26 L CB -0.641 41.337 42.059 -0.135 0.000 0.899 26 L HN 0.418 nan 8.230 nan 0.000 0.433 27 H N 0.404 119.296 119.070 -0.296 0.000 2.353 27 H HA -0.162 4.395 4.556 0.001 0.000 0.300 27 H C 2.106 177.210 175.328 -0.374 0.000 1.090 27 H CA 1.628 57.478 56.048 -0.329 0.000 1.327 27 H CB 0.185 29.719 29.762 -0.380 0.000 1.383 27 H HN 0.151 nan 8.280 nan 0.000 0.508 28 E N 0.112 119.954 120.200 -0.597 0.000 2.268 28 E HA -0.101 4.251 4.350 0.004 0.000 0.195 28 E C 1.017 177.409 176.600 -0.347 0.000 0.995 28 E CA 0.847 56.924 56.400 -0.539 0.000 0.836 28 E CB 0.022 29.435 29.700 -0.479 0.000 0.763 28 E HN 0.676 nan 8.360 nan 0.000 0.491 29 D N -0.443 119.793 120.400 -0.272 0.000 2.349 29 D HA 0.075 4.717 4.640 0.004 0.000 0.214 29 D C 0.974 177.182 176.300 -0.153 0.000 1.063 29 D CA 0.613 54.507 54.000 -0.177 0.000 0.847 29 D CB 0.605 41.328 40.800 -0.129 0.000 0.933 29 D HN 0.223 nan 8.370 nan 0.000 0.513 30 G N 1.609 110.290 108.800 -0.199 0.000 2.203 30 G HA2 -0.253 3.709 3.960 0.004 0.000 0.263 30 G HA3 -0.253 3.709 3.960 0.004 0.000 0.263 30 G C 0.111 174.975 174.900 -0.061 0.000 1.012 30 G CA 0.199 45.215 45.100 -0.140 0.000 0.749 30 G HN 0.186 nan 8.290 nan 0.000 0.512 31 E N 0.303 120.477 120.200 -0.044 0.000 2.222 31 E HA 0.676 5.029 4.350 0.004 0.000 0.272 31 E C 0.546 177.189 176.600 0.071 0.000 0.982 31 E CA 0.305 56.710 56.400 0.009 0.000 0.842 31 E CB 1.768 31.470 29.700 0.003 0.000 1.144 31 E HN 0.568 nan 8.360 nan 0.000 0.397 32 T N -2.353 112.265 114.554 0.106 0.000 2.906 32 T HA 0.727 5.080 4.350 0.004 0.000 0.295 32 T C -0.176 174.642 174.700 0.198 0.000 1.075 32 T CA -0.879 61.332 62.100 0.184 0.000 1.005 32 T CB 1.342 70.299 68.868 0.148 0.000 1.136 32 T HN 0.286 nan 8.240 nan 0.000 0.498 33 V N -2.130 117.964 119.914 0.299 0.000 3.007 33 V HA 1.003 5.126 4.120 0.004 0.000 0.311 33 V C 0.314 176.597 176.094 0.315 0.000 1.120 33 V CA -0.035 62.415 62.300 0.250 0.000 0.980 33 V CB 0.764 32.722 31.823 0.226 0.000 1.033 33 V HN 2.213 nan 8.190 nan 0.000 0.429 34 G N 2.217 111.142 108.800 0.209 0.000 2.730 34 G HA2 -0.051 3.912 3.960 0.004 0.000 0.686 34 G HA3 -0.051 3.912 3.960 0.004 0.000 0.686 34 G C 0.318 175.315 174.900 0.162 0.000 1.343 34 G CA -0.031 45.229 45.100 0.267 0.000 0.826 34 G HN 1.528 nan 8.290 nan 0.000 0.582 35 S N 0.259 116.043 115.700 0.140 0.000 2.423 35 S HA -0.083 4.389 4.470 0.004 0.000 0.231 35 S C 1.846 176.451 174.600 0.009 0.000 1.014 35 S CA 1.529 59.771 58.200 0.071 0.000 0.965 35 S CB -0.161 63.082 63.200 0.072 0.000 0.785 35 S HN 0.638 nan 8.310 nan 0.000 0.495 36 N N 1.243 119.908 118.700 -0.057 0.000 2.314 36 N HA 0.169 4.912 4.740 0.004 0.000 0.200 36 N C -0.347 174.906 175.510 -0.428 0.000 1.135 36 N CA 0.060 52.942 53.050 -0.280 0.000 0.835 36 N CB 0.137 38.350 38.487 -0.458 0.000 0.989 36 N HN 0.045 nan 8.380 nan 0.000 0.478 37 S N 0.910 116.501 115.700 -0.182 0.000 3.484 37 S HA -0.215 4.257 4.470 0.004 0.000 0.384 37 S C -0.518 174.053 174.600 -0.049 0.000 0.932 37 S CA 0.346 58.514 58.200 -0.053 0.000 1.293 37 S CB -1.713 61.478 63.200 -0.014 0.000 0.919 37 S HN 0.334 nan 8.310 nan 0.000 0.540 38 Y N 1.524 121.978 120.300 0.257 0.000 2.301 38 Y HA 0.420 4.972 4.550 0.003 0.000 0.325 38 Y C -1.512 174.717 175.900 0.550 0.000 1.203 38 Y CA -2.147 56.163 58.100 0.350 0.000 1.255 38 Y CB 0.363 38.939 38.460 0.194 0.000 1.232 38 Y HN 0.149 nan 8.280 nan 0.000 0.501 39 P HA 0.220 nan 4.420 nan 0.000 0.271 39 P C -1.122 176.438 177.300 0.433 0.000 1.220 39 P CA 0.008 63.517 63.100 0.683 0.000 0.768 39 P CB 1.138 33.152 31.700 0.523 0.000 0.848 40 A N 3.265 126.335 122.820 0.416 0.000 2.340 40 A HA 0.503 4.825 4.320 0.004 0.000 0.331 40 A C 0.068 177.824 177.584 0.286 0.000 1.140 40 A CA -0.868 51.326 52.037 0.263 0.000 0.801 40 A CB 0.679 19.729 19.000 0.083 0.000 1.234 40 A HN 0.418 nan 8.150 nan 0.000 0.469 41 K N 0.577 121.117 120.400 0.234 0.000 2.489 41 K HA 0.082 4.405 4.320 0.004 0.000 0.278 41 K C -1.326 175.293 176.600 0.032 0.000 1.000 41 K CA 0.770 57.096 56.287 0.065 0.000 1.012 41 K CB -0.126 32.398 32.500 0.040 0.000 0.903 41 K HN 0.567 nan 8.250 nan 0.000 0.485 42 Y N 5.010 125.195 120.300 -0.191 0.000 2.345 42 Y HA 0.334 4.885 4.550 0.002 0.000 0.331 42 Y C 0.104 175.925 175.900 -0.132 0.000 0.959 42 Y CA -0.670 57.341 58.100 -0.148 0.000 1.204 42 Y CB 0.904 39.272 38.460 -0.153 0.000 1.135 42 Y HN 0.785 nan 8.280 nan 0.000 0.477 43 N N 3.681 121.945 118.700 -0.726 0.000 2.463 43 N HA -0.118 4.625 4.740 0.004 0.000 0.181 43 N C -0.008 175.149 175.510 -0.588 0.000 1.078 43 N CA 0.684 53.377 53.050 -0.594 0.000 0.902 43 N CB -0.139 37.965 38.487 -0.640 0.000 0.970 43 N HN 0.765 nan 8.380 nan 0.000 0.451 44 N N 0.154 118.210 118.700 -1.072 0.000 2.727 44 N HA -0.217 4.526 4.740 0.004 0.000 0.251 44 N C -0.075 175.263 175.510 -0.287 0.000 1.040 44 N CA 0.137 52.855 53.050 -0.554 0.000 0.712 44 N CB -1.538 36.970 38.487 0.034 0.000 0.912 44 N HN 0.175 nan 8.380 nan 0.000 0.545 45 Y N -0.074 120.065 120.300 -0.269 0.000 2.274 45 Y HA -0.069 4.485 4.550 0.006 0.000 0.290 45 Y C 2.046 177.826 175.900 -0.200 0.000 1.145 45 Y CA 1.310 59.311 58.100 -0.166 0.000 1.203 45 Y CB -0.240 38.158 38.460 -0.103 0.000 0.984 45 Y HN 0.329 nan 8.280 nan 0.000 0.533 46 E N -0.409 119.704 120.200 -0.146 0.000 2.265 46 E HA 0.007 4.360 4.350 0.004 0.000 0.196 46 E C 1.830 178.130 176.600 -0.500 0.000 0.996 46 E CA 0.991 57.132 56.400 -0.431 0.000 0.832 46 E CB -0.558 28.537 29.700 -1.008 0.000 0.756 46 E HN 0.438 nan 8.360 nan 0.000 0.491 47 G N 0.239 108.811 108.800 -0.380 0.000 2.225 47 G HA2 -0.283 3.680 3.960 0.004 0.000 0.264 47 G HA3 -0.283 3.680 3.960 0.004 0.000 0.264 47 G C -0.264 174.449 174.900 -0.311 0.000 1.060 47 G CA -0.159 44.788 45.100 -0.256 0.000 0.833 47 G HN 0.110 nan 8.290 nan 0.000 0.498 48 F N 0.155 119.908 119.950 -0.330 0.000 2.553 48 F HA 0.331 4.860 4.527 0.003 0.000 0.356 48 F C 1.162 176.573 175.800 -0.648 0.000 1.142 48 F CA -0.395 57.247 58.000 -0.596 0.000 1.322 48 F CB 0.614 38.940 39.000 -1.123 0.000 1.126 48 F HN 0.131 nan 8.300 nan 0.000 0.599 49 D N 2.508 122.773 120.400 -0.225 0.000 2.619 49 D HA 0.142 4.785 4.640 0.004 0.000 0.224 49 D C -0.843 175.413 176.300 -0.073 0.000 1.133 49 D CA -0.142 53.786 54.000 -0.120 0.000 1.017 49 D CB -0.803 39.981 40.800 -0.027 0.000 1.077 49 D HN 0.049 nan 8.370 nan 0.000 0.503 50 F N 0.667 120.648 119.950 0.051 0.000 2.443 50 F HA 0.160 4.690 4.527 0.005 0.000 0.353 50 F C 1.971 177.807 175.800 0.060 0.000 1.101 50 F CA -0.683 57.315 58.000 -0.002 0.000 1.226 50 F CB 1.248 40.163 39.000 -0.141 0.000 1.140 50 F HN 0.090 nan 8.300 nan 0.000 0.557 51 S N 0.570 116.422 115.700 0.253 0.000 2.470 51 S HA 0.042 4.514 4.470 0.004 0.000 0.225 51 S C 0.551 175.250 174.600 0.166 0.000 1.006 51 S CA 0.188 58.488 58.200 0.166 0.000 0.934 51 S CB -0.166 63.102 63.200 0.113 0.000 0.778 51 S HN 0.431 nan 8.310 nan 0.000 0.517 52 V N 0.840 120.874 119.914 0.200 0.000 2.837 52 V HA 0.717 4.840 4.120 0.004 0.000 0.310 52 V C 0.214 176.472 176.094 0.274 0.000 1.059 52 V CA -1.237 61.173 62.300 0.184 0.000 1.004 52 V CB 1.395 33.301 31.823 0.138 0.000 1.045 52 V HN 0.247 nan 8.190 nan 0.000 0.465 53 S N 2.303 118.091 115.700 0.147 0.000 2.592 53 S HA 0.518 4.991 4.470 0.004 0.000 0.271 53 S C 0.373 174.845 174.600 -0.214 0.000 1.326 53 S CA 0.008 58.233 58.200 0.042 0.000 1.024 53 S CB 0.907 64.109 63.200 0.002 0.000 0.921 53 S HN 1.721 nan 8.310 nan 0.000 0.527 54 S N 1.124 116.503 115.700 -0.534 0.000 2.655 54 S HA 0.551 5.023 4.470 0.004 0.000 0.265 54 S C -2.734 171.596 174.600 -0.450 0.000 1.240 54 S CA -1.134 56.438 58.200 -1.046 0.000 0.986 54 S CB -0.962 61.672 63.200 -0.944 0.000 0.985 54 S HN 0.635 nan 8.310 nan 0.000 0.562 55 P HA 0.323 nan 4.420 nan 0.000 0.269 55 P C -1.237 175.617 177.300 -0.743 0.000 1.215 55 P CA -0.089 62.675 63.100 -0.560 0.000 0.780 55 P CB 0.089 31.579 31.700 -0.351 0.000 0.898 56 Y N 0.334 120.330 120.300 -0.507 0.000 2.509 56 Y HA 0.571 5.121 4.550 -0.000 0.000 0.341 56 Y C -0.249 175.107 175.900 -0.906 0.000 1.038 56 Y CA -0.285 57.500 58.100 -0.524 0.000 1.089 56 Y CB 1.232 39.570 38.460 -0.202 0.000 1.241 56 Y HN 0.304 nan 8.280 nan 0.000 0.468 57 Y N 0.077 120.165 120.300 -0.353 0.000 2.477 57 Y HA 0.729 5.278 4.550 -0.002 0.000 0.347 57 Y C -0.280 175.250 175.900 -0.616 0.000 0.981 57 Y CA -1.483 56.315 58.100 -0.504 0.000 1.033 57 Y CB 1.919 39.883 38.460 -0.828 0.000 1.245 57 Y HN 0.688 nan 8.280 nan 0.000 0.455 58 A N 3.649 126.406 122.820 -0.105 0.000 2.324 58 A HA 0.684 5.007 4.320 0.004 0.000 0.330 58 A C -1.605 176.080 177.584 0.168 0.000 1.165 58 A CA -0.560 51.404 52.037 -0.122 0.000 0.813 58 A CB 1.009 19.934 19.000 -0.125 0.000 1.197 58 A HN 0.826 nan 8.150 nan 0.000 0.484 59 W N 3.832 125.046 121.300 -0.144 0.000 3.097 59 W HA 0.479 5.144 4.660 0.008 0.000 0.335 59 W C -3.413 172.899 176.519 -0.347 0.000 1.114 59 W CA -2.437 54.837 57.345 -0.119 0.000 1.231 59 W CB 2.097 31.666 29.460 0.181 0.000 1.388 59 W HN 0.421 nan 8.180 nan 0.000 0.485 60 P HA 0.162 nan 4.420 nan 0.000 0.271 60 P C -0.572 176.295 177.300 -0.723 0.000 1.216 60 P CA 0.352 62.808 63.100 -1.073 0.000 0.771 60 P CB 1.106 31.878 31.700 -1.546 0.000 0.864 61 I N 3.728 124.032 120.570 -0.444 0.000 2.406 61 I HA 0.335 4.507 4.170 0.004 0.000 0.290 61 I C -1.146 174.846 176.117 -0.208 0.000 0.999 61 I CA -1.045 60.060 61.300 -0.325 0.000 1.124 61 I CB 0.777 38.469 38.000 -0.513 0.000 1.289 61 I HN 0.112 nan 8.210 nan 0.000 0.441 62 L N 6.547 127.738 121.223 -0.052 0.000 2.309 62 L HA 0.372 4.715 4.340 0.004 0.000 0.282 62 L C 1.389 178.404 176.870 0.242 0.000 1.036 62 L CA -0.509 54.378 54.840 0.078 0.000 0.806 62 L CB 1.841 43.943 42.059 0.071 0.000 1.220 62 L HN 0.727 nan 8.230 nan 0.000 0.429 63 S N -0.980 114.868 115.700 0.245 0.000 2.547 63 S HA -0.123 4.349 4.470 0.004 0.000 0.235 63 S C 1.544 176.204 174.600 0.100 0.000 0.980 63 S CA 0.687 58.994 58.200 0.177 0.000 0.941 63 S CB -0.267 62.961 63.200 0.047 0.000 0.763 63 S HN 0.796 nan 8.310 nan 0.000 0.532 64 S N 0.150 115.910 115.700 0.100 0.000 2.528 64 S HA 0.451 4.924 4.470 0.004 0.000 0.219 64 S C 1.744 176.391 174.600 0.078 0.000 0.985 64 S CA 0.497 58.739 58.200 0.069 0.000 0.914 64 S CB -0.500 62.735 63.200 0.059 0.000 0.776 64 S HN 1.288 nan 8.310 nan 0.000 0.526 65 G N 1.080 109.947 108.800 0.112 0.000 2.241 65 G HA2 -0.209 3.754 3.960 0.004 0.000 0.244 65 G HA3 -0.209 3.754 3.960 0.004 0.000 0.244 65 G C -0.250 174.704 174.900 0.091 0.000 0.998 65 G CA 0.138 45.301 45.100 0.106 0.000 0.621 65 G HN 0.554 nan 8.290 nan 0.000 0.519 66 D N 0.445 120.895 120.400 0.083 0.000 2.344 66 D HA 0.439 5.081 4.640 0.004 0.000 0.244 66 D C 0.723 177.084 176.300 0.103 0.000 1.134 66 D CA -0.035 54.013 54.000 0.079 0.000 0.930 66 D CB 1.845 42.683 40.800 0.062 0.000 1.175 66 D HN 0.139 nan 8.370 nan 0.000 0.437 67 V N 1.852 121.838 119.914 0.120 0.000 2.546 67 V HA -0.032 4.091 4.120 0.004 0.000 0.284 67 V C 0.063 176.279 176.094 0.203 0.000 1.050 67 V CA -0.626 61.793 62.300 0.197 0.000 0.981 67 V CB 0.644 32.593 31.823 0.211 0.000 0.990 67 V HN 0.381 nan 8.190 nan 0.000 0.474 68 Y N 4.172 124.516 120.300 0.073 0.000 2.717 68 Y HA 0.145 4.697 4.550 0.004 0.000 0.330 68 Y C 1.244 177.194 175.900 0.084 0.000 1.217 68 Y CA 0.652 58.694 58.100 -0.096 0.000 1.506 68 Y CB 0.934 39.027 38.460 -0.612 0.000 1.268 68 Y HN 0.725 nan 8.280 nan 0.000 0.561 69 S N 3.002 118.364 115.700 -0.564 0.000 3.009 69 S HA 0.617 5.089 4.470 0.004 0.000 0.254 69 S C 0.248 174.538 174.600 -0.517 0.000 1.004 69 S CA -0.023 57.972 58.200 -0.341 0.000 1.119 69 S CB -0.206 62.920 63.200 -0.122 0.000 1.075 69 S HN 1.545 nan 8.310 nan 0.000 0.618 70 G N -0.435 107.660 108.800 -1.175 0.000 2.371 70 G HA2 0.468 4.431 3.960 0.004 0.000 0.663 70 G HA3 0.468 4.431 3.960 0.004 0.000 0.663 70 G C 0.160 174.834 174.900 -0.377 0.000 1.311 70 G CA -0.145 44.586 45.100 -0.614 0.000 0.985 70 G HN 1.946 nan 8.290 nan 0.000 0.566 71 G N -1.179 107.600 108.800 -0.034 0.000 2.632 71 G HA2 0.279 4.241 3.960 0.004 0.000 0.224 71 G HA3 0.279 4.241 3.960 0.004 0.000 0.224 71 G C 0.596 175.629 174.900 0.221 0.000 1.341 71 G CA 0.854 45.993 45.100 0.065 0.000 0.880 71 G HN 2.333 nan 8.290 nan 0.000 0.566 72 S N 1.695 117.498 115.700 0.171 0.000 2.498 72 S HA 0.448 4.921 4.470 0.004 0.000 0.281 72 S C 0.117 174.838 174.600 0.202 0.000 1.265 72 S CA 0.040 58.339 58.200 0.166 0.000 1.071 72 S CB 0.897 64.154 63.200 0.095 0.000 0.894 72 S HN 0.644 nan 8.310 nan 0.000 0.491 73 P HA 0.193 nan 4.420 nan 0.000 0.236 73 P C 0.962 178.149 177.300 -0.188 0.000 1.177 73 P CA 0.739 63.662 63.100 -0.295 0.000 0.773 73 P CB -0.516 30.893 31.700 -0.485 0.000 0.878 74 G N 0.601 109.382 108.800 -0.031 0.000 2.645 74 G HA2 -0.147 3.816 3.960 0.004 0.000 0.239 74 G HA3 -0.147 3.816 3.960 0.004 0.000 0.239 74 G C 0.753 175.677 174.900 0.039 0.000 1.331 74 G CA -0.047 45.057 45.100 0.006 0.000 0.890 74 G HN 0.371 nan 8.290 nan 0.000 0.572 75 A N -0.842 122.023 122.820 0.076 0.000 2.252 75 A HA 0.463 4.786 4.320 0.004 0.000 0.213 75 A C 0.608 178.265 177.584 0.122 0.000 1.188 75 A CA 1.404 53.538 52.037 0.161 0.000 0.863 75 A CB 0.137 19.233 19.000 0.160 0.000 0.893 75 A HN 0.628 nan 8.150 nan 0.000 0.495 76 D N 0.660 121.077 120.400 0.028 0.000 2.181 76 D HA 0.559 5.201 4.640 0.004 0.000 0.248 76 D C -0.177 175.997 176.300 -0.210 0.000 1.020 76 D CA -0.094 53.882 54.000 -0.042 0.000 0.891 76 D CB 1.084 41.901 40.800 0.029 0.000 1.187 76 D HN 0.057 nan 8.370 nan 0.000 0.443 77 R N 0.311 120.638 120.500 -0.288 0.000 2.725 77 R HA 0.499 4.841 4.340 0.004 0.000 0.277 77 R C -0.773 175.282 176.300 -0.409 0.000 0.987 77 R CA -0.973 54.890 56.100 -0.395 0.000 0.901 77 R CB 1.847 31.851 30.300 -0.495 0.000 1.207 77 R HN 0.339 nan 8.270 nan 0.000 0.463 78 V N -0.905 118.823 119.914 -0.309 0.000 2.472 78 V HA 0.696 4.818 4.120 0.004 0.000 0.290 78 V C -0.009 175.933 176.094 -0.253 0.000 1.037 78 V CA -0.797 61.343 62.300 -0.267 0.000 0.908 78 V CB 1.879 33.638 31.823 -0.107 0.000 0.985 78 V HN 0.358 nan 8.190 nan 0.000 0.454 79 V N 6.145 125.829 119.914 -0.383 0.000 2.448 79 V HA 0.705 4.828 4.120 0.004 0.000 0.295 79 V C -0.282 175.621 176.094 -0.319 0.000 1.025 79 V CA -0.270 61.723 62.300 -0.511 0.000 0.859 79 V CB 0.982 32.289 31.823 -0.859 0.000 0.988 79 V HN 0.998 nan 8.190 nan 0.000 0.431 80 F N 2.864 122.726 119.950 -0.147 0.000 2.640 80 F HA 0.888 5.415 4.527 -0.002 0.000 0.324 80 F C -0.394 175.459 175.800 0.089 0.000 1.077 80 F CA -1.200 56.761 58.000 -0.066 0.000 0.965 80 F CB 1.360 40.332 39.000 -0.047 0.000 1.351 80 F HN 0.490 nan 8.300 nan 0.000 0.487 81 N N -0.925 117.991 118.700 0.360 0.000 2.813 81 N HA 0.271 5.014 4.740 0.004 0.000 0.320 81 N C 0.269 176.045 175.510 0.443 0.000 1.315 81 N CA -0.597 52.626 53.050 0.288 0.000 0.871 81 N CB 0.169 38.741 38.487 0.141 0.000 1.241 81 N HN 0.634 nan 8.380 nan 0.000 0.602 82 E N -0.472 119.937 120.200 0.348 0.000 2.209 82 E HA -0.102 4.251 4.350 0.004 0.000 0.196 82 E C 0.116 176.927 176.600 0.352 0.000 0.993 82 E CA 0.896 57.545 56.400 0.414 0.000 0.819 82 E CB -0.317 29.561 29.700 0.297 0.000 0.745 82 E HN 0.511 nan 8.360 nan 0.000 0.477 83 N N 0.944 119.752 118.700 0.180 0.000 2.322 83 N HA -0.047 4.695 4.740 0.004 0.000 0.194 83 N C 0.069 175.492 175.510 -0.145 0.000 1.126 83 N CA 0.060 53.142 53.050 0.054 0.000 0.845 83 N CB -0.066 38.440 38.487 0.032 0.000 0.976 83 N HN 0.311 nan 8.380 nan 0.000 0.475 84 N N 0.768 119.315 118.700 -0.255 0.000 2.780 84 N HA -0.195 4.547 4.740 0.004 0.000 0.248 84 N C -1.146 174.191 175.510 -0.288 0.000 1.102 84 N CA 0.174 52.824 53.050 -0.666 0.000 0.697 84 N CB -0.629 37.093 38.487 -1.274 0.000 1.028 84 N HN 0.373 nan 8.380 nan 0.000 0.554 85 Q N 0.852 120.605 119.800 -0.079 0.000 2.256 85 Q HA 0.389 4.732 4.340 0.004 0.000 0.257 85 Q C -0.299 175.703 176.000 0.003 0.000 0.936 85 Q CA -0.810 54.970 55.803 -0.038 0.000 0.903 85 Q CB 2.015 30.754 28.738 0.001 0.000 1.263 85 Q HN 0.275 nan 8.270 nan 0.000 0.440 86 L N 1.929 123.132 121.223 -0.033 0.000 2.410 86 L HA 0.176 4.519 4.340 0.004 0.000 0.273 86 L C 0.364 177.164 176.870 -0.117 0.000 1.144 86 L CA 0.735 55.538 54.840 -0.061 0.000 0.863 86 L CB 0.704 42.722 42.059 -0.070 0.000 1.140 86 L HN 0.855 nan 8.230 nan 0.000 0.463 87 A N 3.636 126.291 122.820 -0.276 0.000 1.924 87 A HA 0.680 5.003 4.320 0.004 0.000 0.211 87 A C 0.913 178.186 177.584 -0.519 0.000 1.198 87 A CA 0.830 52.538 52.037 -0.547 0.000 0.657 87 A CB -0.402 17.888 19.000 -1.183 0.000 0.852 87 A HN 1.015 nan 8.150 nan 0.000 0.454 88 G N -2.507 105.992 108.800 -0.502 0.000 2.320 88 G HA2 0.445 4.407 3.960 0.004 0.000 0.296 88 G HA3 0.445 4.407 3.960 0.004 0.000 0.296 88 G C -1.873 172.771 174.900 -0.427 0.000 1.306 88 G CA 0.022 44.934 45.100 -0.313 0.000 0.836 88 G HN 0.571 nan 8.290 nan 0.000 0.517 89 V N 1.209 120.878 119.914 -0.408 0.000 2.444 89 V HA 0.707 4.830 4.120 0.004 0.000 0.294 89 V C 0.294 176.176 176.094 -0.352 0.000 1.022 89 V CA -0.522 61.500 62.300 -0.464 0.000 0.850 89 V CB 0.956 32.389 31.823 -0.650 0.000 0.992 89 V HN 0.940 nan 8.190 nan 0.000 0.426 90 I N 1.426 121.761 120.570 -0.392 0.000 3.108 90 I HA 0.968 5.140 4.170 0.004 0.000 0.312 90 I C -0.533 175.501 176.117 -0.137 0.000 1.095 90 I CA -0.539 60.569 61.300 -0.321 0.000 1.000 90 I CB 2.702 40.386 38.000 -0.527 0.000 1.229 90 I HN 0.564 nan 8.210 nan 0.000 0.454 91 T N -0.481 114.136 114.554 0.105 0.000 2.889 91 T HA 0.383 4.736 4.350 0.004 0.000 0.315 91 T C 0.035 174.902 174.700 0.278 0.000 1.291 91 T CA -0.387 61.833 62.100 0.200 0.000 1.028 91 T CB 1.257 70.201 68.868 0.127 0.000 1.235 91 T HN 0.737 nan 8.240 nan 0.000 0.491 92 H N 1.623 120.813 119.070 0.199 0.000 2.535 92 H HA 0.162 4.721 4.556 0.005 0.000 0.273 92 H C 0.772 176.113 175.328 0.021 0.000 0.983 92 H CA 0.628 56.657 56.048 -0.031 0.000 1.238 92 H CB 0.111 29.788 29.762 -0.141 0.000 1.412 92 H HN 0.480 nan 8.280 nan 0.000 0.562 93 T N 0.338 114.995 114.554 0.171 0.000 2.867 93 T HA 0.253 4.605 4.350 0.004 0.000 0.297 93 T C 1.192 175.951 174.700 0.099 0.000 0.989 93 T CA 0.838 63.005 62.100 0.111 0.000 1.159 93 T CB 0.503 69.427 68.868 0.093 0.000 0.928 93 T HN 0.609 nan 8.240 nan 0.000 0.538 94 G N 2.025 110.870 108.800 0.075 0.000 2.143 94 G HA2 -0.029 3.934 3.960 0.004 0.000 0.249 94 G HA3 -0.029 3.934 3.960 0.004 0.000 0.249 94 G C 0.125 175.072 174.900 0.079 0.000 0.981 94 G CA -0.104 45.037 45.100 0.068 0.000 0.665 94 G HN 1.164 nan 8.290 nan 0.000 0.528 95 A N -0.415 122.458 122.820 0.089 0.000 2.350 95 A HA 0.878 5.200 4.320 0.004 0.000 0.324 95 A C 0.411 178.028 177.584 0.055 0.000 1.118 95 A CA 0.675 52.769 52.037 0.094 0.000 0.783 95 A CB 1.502 20.586 19.000 0.140 0.000 1.236 95 A HN 1.489 nan 8.150 nan 0.000 0.457 96 S N 1.156 116.882 115.700 0.043 0.000 2.576 96 S HA 0.499 4.972 4.470 0.004 0.000 0.276 96 S C 1.295 175.894 174.600 -0.002 0.000 1.339 96 S CA 0.907 59.117 58.200 0.016 0.000 1.039 96 S CB -0.022 63.186 63.200 0.014 0.000 0.902 96 S HN 2.534 nan 8.310 nan 0.000 0.516 97 G N 4.774 113.559 108.800 -0.025 0.000 2.651 97 G HA2 -0.353 3.610 3.960 0.004 0.000 0.315 97 G HA3 -0.353 3.610 3.960 0.004 0.000 0.315 97 G C 0.243 175.087 174.900 -0.094 0.000 1.258 97 G CA 0.923 45.994 45.100 -0.049 0.000 1.002 97 G HN 0.844 nan 8.290 nan 0.000 0.551 98 N N 1.882 120.529 118.700 -0.088 0.000 2.251 98 N HA 0.214 4.956 4.740 0.004 0.000 0.217 98 N C 0.340 175.820 175.510 -0.051 0.000 1.124 98 N CA -0.188 52.766 53.050 -0.159 0.000 0.843 98 N CB 0.221 38.652 38.487 -0.093 0.000 1.024 98 N HN 0.386 nan 8.380 nan 0.000 0.501 99 N N 0.321 119.024 118.700 0.006 0.000 2.347 99 N HA 0.248 4.990 4.740 0.004 0.000 0.253 99 N C -0.647 174.870 175.510 0.012 0.000 1.274 99 N CA 0.343 53.435 53.050 0.070 0.000 0.941 99 N CB 0.606 39.149 38.487 0.093 0.000 1.200 99 N HN -0.054 nan 8.380 nan 0.000 0.514 100 F N -0.678 119.431 119.950 0.265 0.000 2.579 100 F HA 0.509 5.041 4.527 0.008 0.000 0.324 100 F C 0.254 176.279 175.800 0.375 0.000 1.058 100 F CA -0.866 57.282 58.000 0.248 0.000 0.944 100 F CB 1.529 40.696 39.000 0.278 0.000 1.245 100 F HN 0.113 nan 8.300 nan 0.000 0.477 101 V N -1.784 118.437 119.914 0.513 0.000 3.040 101 V HA 0.602 4.725 4.120 0.004 0.000 0.312 101 V C -0.732 175.445 176.094 0.139 0.000 1.115 101 V CA -1.132 61.405 62.300 0.395 0.000 0.998 101 V CB 1.753 33.713 31.823 0.229 0.000 1.042 101 V HN 0.746 nan 8.190 nan 0.000 0.433 102 E N 0.756 120.925 120.200 -0.052 0.000 2.366 102 E HA 0.342 4.694 4.350 0.004 0.000 0.266 102 E C -0.742 175.829 176.600 -0.048 0.000 1.051 102 E CA -0.448 55.810 56.400 -0.238 0.000 0.884 102 E CB 1.396 30.909 29.700 -0.312 0.000 1.006 102 E HN 0.824 nan 8.360 nan 0.000 0.417 103 c N 2.560 121.143 118.600 -0.029 0.000 2.536 103 c HA 0.230 4.802 4.570 0.004 0.000 0.396 103 c C 1.217 175.368 174.090 0.102 0.000 1.279 103 c CA -0.612 55.758 56.329 0.070 0.000 2.148 103 c CB -0.238 42.346 42.510 0.123 0.000 2.584 103 c HN 0.734 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.606 114.554 0.086 0.000 3.816 104 T HA 0.000 4.353 4.350 0.004 0.000 0.228 104 T CA 0.000 62.133 62.100 0.055 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658