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 2qj9_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.627 176.600 0.045 0.000 0.988 11 K CA 0.000 56.312 56.287 0.043 0.000 0.838 11 K CB 0.000 32.521 32.500 0.035 0.000 1.064 12 S N 2.057 117.792 115.700 0.059 0.000 2.601 12 S HA 0.591 5.061 4.470 0.001 0.000 0.271 12 S C -0.077 174.559 174.600 0.059 0.000 1.305 12 S CA -0.171 58.069 58.200 0.067 0.000 1.022 12 S CB 0.827 64.084 63.200 0.096 0.000 0.940 12 S HN 0.472 nan 8.310 nan 0.000 0.525 13 S N 1.767 117.502 115.700 0.059 0.000 2.617 13 S HA 0.204 4.675 4.470 0.001 0.000 0.269 13 S C 0.203 174.836 174.600 0.055 0.000 1.292 13 S CA -0.551 57.679 58.200 0.050 0.000 1.010 13 S CB 0.411 63.653 63.200 0.071 0.000 0.944 13 S HN 0.969 nan 8.310 nan 0.000 0.536 14 c N 5.424 124.044 118.600 0.032 0.000 2.409 14 c HA 0.172 4.743 4.570 0.001 0.000 0.399 14 c C 0.286 174.400 174.090 0.041 0.000 1.505 14 c CA 0.192 56.543 56.329 0.036 0.000 1.435 14 c CB -2.327 40.192 42.510 0.015 0.000 2.462 14 c HN 0.808 nan 8.230 nan 0.000 0.619 15 K N 5.197 125.605 120.400 0.013 0.000 2.466 15 K HA 0.490 4.810 4.320 0.001 0.000 0.277 15 K C -1.072 175.390 176.600 -0.231 0.000 1.039 15 K CA -0.979 55.239 56.287 -0.115 0.000 0.904 15 K CB 1.026 33.407 32.500 -0.198 0.000 1.506 15 K HN 0.674 nan 8.250 nan 0.000 0.441 16 R N 0.752 121.089 120.500 -0.273 0.000 2.459 16 R HA 0.273 4.614 4.340 0.001 0.000 0.281 16 R C -1.061 174.971 176.300 -0.447 0.000 1.050 16 R CA -0.085 55.874 56.100 -0.236 0.000 1.055 16 R CB 0.589 30.796 30.300 -0.155 0.000 1.045 16 R HN 0.732 nan 8.270 nan 0.000 0.495 17 H N 2.181 121.139 119.070 -0.188 0.000 2.895 17 H HA 0.353 4.909 4.556 0.001 0.000 0.373 17 H C -2.322 173.014 175.328 0.015 0.000 1.174 17 H CA -1.869 54.036 56.048 -0.237 0.000 1.144 17 H CB 2.041 31.346 29.762 -0.761 0.000 1.793 17 H HN 0.522 nan 8.280 nan 0.000 0.551 18 P HA 0.101 nan 4.420 nan 0.000 0.271 18 P C -1.081 176.287 177.300 0.113 0.000 1.216 18 P CA -0.195 62.968 63.100 0.106 0.000 0.771 18 P CB 1.116 32.875 31.700 0.098 0.000 0.864 19 L N 4.633 125.809 121.223 -0.078 0.000 2.580 19 L HA 0.416 4.756 4.340 0.001 0.000 0.266 19 L C -1.937 174.756 176.870 -0.296 0.000 0.955 19 L CA -0.961 53.844 54.840 -0.057 0.000 0.886 19 L CB 1.457 43.569 42.059 0.089 0.000 1.263 19 L HN 0.236 nan 8.230 nan 0.000 0.406 20 Y N 5.175 125.220 120.300 -0.425 0.000 2.335 20 Y HA 0.695 5.246 4.550 0.001 0.000 0.339 20 Y C -0.806 174.778 175.900 -0.527 0.000 0.987 20 Y CA -0.567 57.142 58.100 -0.651 0.000 1.140 20 Y CB 1.392 39.425 38.460 -0.711 0.000 1.173 20 Y HN 0.414 nan 8.280 nan 0.000 0.486 21 V N 6.827 125.973 119.914 -1.280 0.000 2.364 21 V HA 0.163 4.284 4.120 0.001 0.000 0.272 21 V C -0.296 175.121 176.094 -1.127 0.000 1.036 21 V CA -0.736 61.018 62.300 -0.911 0.000 0.880 21 V CB 1.144 32.594 31.823 -0.621 0.000 0.991 21 V HN 0.751 nan 8.190 nan 0.000 0.460 22 D N 4.048 124.072 120.400 -0.627 0.000 2.349 22 D HA 0.251 4.892 4.640 0.001 0.000 0.232 22 D C 0.360 176.485 176.300 -0.291 0.000 1.071 22 D CA -0.431 53.314 54.000 -0.426 0.000 0.832 22 D CB 1.379 42.139 40.800 -0.067 0.000 1.086 22 D HN 0.289 nan 8.370 nan 0.000 0.504 23 F N 1.951 121.827 119.950 -0.123 0.000 2.234 23 F HA -0.123 4.405 4.527 0.000 0.000 0.299 23 F C 2.732 178.459 175.800 -0.123 0.000 1.087 23 F CA 0.449 58.386 58.000 -0.106 0.000 1.340 23 F CB -0.953 38.037 39.000 -0.016 0.000 1.031 23 F HN 0.379 nan 8.300 nan 0.000 0.500 24 S N -0.107 115.646 115.700 0.088 0.000 2.383 24 S HA -0.172 4.298 4.470 0.001 0.000 0.227 24 S C 1.842 176.421 174.600 -0.035 0.000 1.026 24 S CA 1.661 59.879 58.200 0.031 0.000 0.981 24 S CB -0.361 62.855 63.200 0.026 0.000 0.818 24 S HN 0.262 nan 8.310 nan 0.000 0.472 25 D N 0.918 121.272 120.400 -0.076 0.000 2.178 25 D HA -0.057 4.584 4.640 0.001 0.000 0.202 25 D C 1.858 178.052 176.300 -0.177 0.000 0.974 25 D CA 1.554 55.489 54.000 -0.110 0.000 0.841 25 D CB -0.253 40.479 40.800 -0.114 0.000 0.953 25 D HN 0.551 nan 8.370 nan 0.000 0.478 26 V N -3.254 116.484 119.914 -0.294 0.000 3.649 26 V HA 0.451 4.571 4.120 0.001 0.000 0.275 26 V C 1.261 177.059 176.094 -0.493 0.000 1.281 26 V CA 0.421 62.423 62.300 -0.497 0.000 1.143 26 V CB -0.184 31.094 31.823 -0.907 0.000 0.892 26 V HN 0.170 nan 8.190 nan 0.000 0.441 27 G N -0.423 108.242 108.800 -0.226 0.000 2.212 27 G HA2 -0.229 3.731 3.960 0.001 0.000 0.255 27 G HA3 -0.229 3.731 3.960 0.001 0.000 0.255 27 G C -0.179 174.849 174.900 0.213 0.000 1.062 27 G CA 0.316 45.408 45.100 -0.014 0.000 0.815 27 G HN 0.577 nan 8.290 nan 0.000 0.497 28 W N 0.510 121.860 121.300 0.082 0.000 2.991 28 W HA 0.248 4.909 4.660 0.001 0.000 0.391 28 W C 1.388 177.710 176.519 -0.328 0.000 1.054 28 W CA -0.098 57.205 57.345 -0.070 0.000 1.856 28 W CB -0.535 28.773 29.460 -0.252 0.000 1.132 28 W HN 0.530 nan 8.180 nan 0.000 0.601 29 N N 0.769 119.530 118.700 0.102 0.000 2.521 29 N HA -0.141 4.599 4.740 0.001 0.000 0.188 29 N C 0.723 176.255 175.510 0.037 0.000 1.146 29 N CA 1.242 54.318 53.050 0.044 0.000 0.893 29 N CB -0.694 37.840 38.487 0.079 0.000 0.975 29 N HN 0.226 nan 8.380 nan 0.000 0.451 30 D N -0.593 119.870 120.400 0.106 0.000 2.346 30 D HA -0.074 4.566 4.640 0.001 0.000 0.206 30 D C 1.236 177.665 176.300 0.215 0.000 1.001 30 D CA 0.022 54.116 54.000 0.157 0.000 0.871 30 D CB -0.616 40.307 40.800 0.205 0.000 0.943 30 D HN 0.624 nan 8.370 nan 0.000 0.518 31 W N 0.567 121.905 121.300 0.062 0.000 2.741 31 W HA 0.421 5.081 4.660 -0.000 0.000 0.317 31 W C -0.323 176.221 176.519 0.041 0.000 1.029 31 W CA -0.546 56.819 57.345 0.033 0.000 1.511 31 W CB 0.138 29.585 29.460 -0.022 0.000 1.025 31 W HN -0.277 nan 8.180 nan 0.000 0.554 32 I N 2.945 123.169 120.570 -0.577 0.000 2.337 32 I HA 0.029 4.199 4.170 0.001 0.000 0.285 32 I C 1.601 177.603 176.117 -0.193 0.000 1.041 32 I CA -0.402 60.580 61.300 -0.531 0.000 1.199 32 I CB 1.925 39.332 38.000 -0.988 0.000 1.370 32 I HN -0.219 nan 8.210 nan 0.000 0.470 33 V N 6.029 125.899 119.914 -0.073 0.000 2.667 33 V HA 0.227 4.347 4.120 0.001 0.000 0.252 33 V C 0.777 176.871 176.094 0.001 0.000 1.065 33 V CA 1.561 63.850 62.300 -0.019 0.000 1.083 33 V CB 0.098 31.919 31.823 -0.002 0.000 0.692 33 V HN 0.746 nan 8.190 nan 0.000 0.468 34 A N 0.336 123.154 122.820 -0.004 0.000 2.594 34 A HA 0.789 5.109 4.320 0.001 0.000 0.296 34 A C -3.161 174.462 177.584 0.064 0.000 1.061 34 A CA -0.942 51.123 52.037 0.047 0.000 0.689 34 A CB 1.299 20.319 19.000 0.034 0.000 1.280 34 A HN 0.206 nan 8.150 nan 0.000 0.406 35 P HA 0.439 nan 4.420 nan 0.000 0.297 35 P C -2.294 175.165 177.300 0.266 0.000 1.307 35 P CA -1.242 61.962 63.100 0.174 0.000 0.773 35 P CB 0.655 32.451 31.700 0.160 0.000 1.265 36 P HA 0.142 nan 4.420 nan 0.000 0.225 36 P C 0.541 177.771 177.300 -0.117 0.000 1.156 36 P CA 0.990 64.164 63.100 0.124 0.000 0.787 36 P CB -0.087 31.658 31.700 0.075 0.000 0.802 37 G N -1.518 107.067 108.800 -0.358 0.000 2.322 37 G HA2 0.487 4.447 3.960 0.001 0.000 0.295 37 G HA3 0.487 4.447 3.960 0.001 0.000 0.295 37 G C -2.283 172.283 174.900 -0.556 0.000 1.369 37 G CA -0.681 43.785 45.100 -1.057 0.000 0.821 37 G HN 0.046 nan 8.290 nan 0.000 0.536 38 Y N -1.781 117.868 120.300 -1.084 0.000 2.656 38 Y HA 0.745 5.296 4.550 0.001 0.000 0.334 38 Y C -1.080 174.464 175.900 -0.594 0.000 1.179 38 Y CA -1.720 56.096 58.100 -0.473 0.000 1.050 38 Y CB 0.555 38.929 38.460 -0.142 0.000 1.308 38 Y HN 0.645 nan 8.280 nan 0.000 0.456 39 H N 1.678 120.629 119.070 -0.199 0.000 3.015 39 H HA 0.589 5.145 4.556 0.000 0.000 0.268 39 H C 0.456 175.557 175.328 -0.378 0.000 1.113 39 H CA 0.651 56.464 56.048 -0.391 0.000 1.479 39 H CB 1.528 31.107 29.762 -0.306 0.000 1.493 39 H HN 0.873 nan 8.280 nan 0.000 0.486 40 A N 3.988 126.470 122.820 -0.564 0.000 2.014 40 A HA 0.223 4.543 4.320 0.001 0.000 0.210 40 A C 0.073 177.835 177.584 0.296 0.000 1.188 40 A CA -0.040 51.912 52.037 -0.142 0.000 0.731 40 A CB -0.152 18.621 19.000 -0.378 0.000 0.858 40 A HN 0.662 nan 8.150 nan 0.000 0.464 41 F N -3.371 116.632 119.950 0.088 0.000 2.182 41 F HA -0.096 4.432 4.527 0.001 0.000 0.318 41 F C -0.067 175.891 175.800 0.264 0.000 0.140 41 F CA 1.190 59.285 58.000 0.158 0.000 0.912 41 F CB -1.184 37.880 39.000 0.107 0.000 4.133 41 F HN 0.763 nan 8.300 nan 0.000 0.139 42 Y N -2.493 118.005 120.300 0.330 0.000 2.713 42 Y HA 0.720 5.271 4.550 0.000 0.000 0.335 42 Y C -1.315 174.756 175.900 0.286 0.000 1.222 42 Y CA -1.948 56.297 58.100 0.241 0.000 1.061 42 Y CB 1.124 39.676 38.460 0.154 0.000 1.314 42 Y HN 0.788 nan 8.280 nan 0.000 0.453 43 c N 2.939 121.753 118.600 0.356 0.000 2.382 43 c HA 0.755 5.325 4.570 0.001 0.000 0.327 43 c C -0.840 173.506 174.090 0.427 0.000 1.250 43 c CA -0.078 56.409 56.329 0.264 0.000 1.707 43 c CB 0.377 43.002 42.510 0.192 0.000 2.272 43 c HN 0.955 nan 8.230 nan 0.000 0.506 44 H N 0.218 119.446 119.070 0.262 0.000 3.094 44 H HA 0.571 5.127 4.556 0.000 0.000 0.335 44 H C -0.441 175.032 175.328 0.242 0.000 1.254 44 H CA 0.752 56.945 56.048 0.242 0.000 1.240 44 H CB 1.907 31.802 29.762 0.222 0.000 1.936 44 H HN 1.085 nan 8.280 nan 0.000 0.536 45 G N 2.701 111.279 108.800 -0.370 0.000 2.347 45 G HA2 -0.029 3.932 3.960 0.001 0.000 0.321 45 G HA3 -0.029 3.932 3.960 0.001 0.000 0.321 45 G C -1.317 173.500 174.900 -0.138 0.000 1.412 45 G CA -0.808 44.190 45.100 -0.170 0.000 0.990 45 G HN 0.572 nan 8.290 nan 0.000 0.637 46 E N -1.106 119.055 120.200 -0.065 0.000 2.398 46 E HA 0.340 4.691 4.350 0.001 0.000 0.263 46 E C -0.283 176.305 176.600 -0.019 0.000 1.046 46 E CA -0.154 56.224 56.400 -0.037 0.000 0.908 46 E CB 0.643 30.339 29.700 -0.007 0.000 0.963 46 E HN 0.470 nan 8.360 nan 0.000 0.431 47 c N 7.004 125.598 118.600 -0.011 0.000 2.288 47 c HA 0.363 4.933 4.570 0.001 0.000 0.328 47 c C -1.902 172.195 174.090 0.012 0.000 1.071 47 c CA -1.447 54.879 56.329 -0.006 0.000 1.594 47 c CB -0.787 41.724 42.510 0.001 0.000 1.700 47 c HN 0.562 nan 8.230 nan 0.000 0.436 48 P HA 0.343 nan 4.420 nan 0.000 0.289 48 P C -0.827 176.514 177.300 0.069 0.000 1.299 48 P CA -0.388 62.737 63.100 0.043 0.000 0.766 48 P CB 0.835 32.550 31.700 0.026 0.000 1.226 49 F N 1.071 121.010 119.950 -0.017 0.000 2.482 49 F HA 0.523 5.050 4.527 0.001 0.000 0.331 49 F C -2.161 173.629 175.800 -0.016 0.000 1.115 49 F CA -2.417 55.571 58.000 -0.020 0.000 0.955 49 F CB 0.718 39.707 39.000 -0.018 0.000 1.136 49 F HN 0.167 nan 8.300 nan 0.000 0.452 50 P HA 0.336 nan 4.420 nan 0.000 0.278 50 P C -1.321 175.704 177.300 -0.458 0.000 1.258 50 P CA -0.536 61.846 63.100 -1.197 0.000 0.811 50 P CB 1.409 32.494 31.700 -1.025 0.000 1.063 51 L N 0.949 121.975 121.223 -0.327 0.000 2.315 51 L HA 0.410 4.750 4.340 0.001 0.000 0.283 51 L C 1.019 177.746 176.870 -0.239 0.000 1.089 51 L CA -0.687 54.023 54.840 -0.216 0.000 0.833 51 L CB 0.403 42.379 42.059 -0.138 0.000 1.170 51 L HN 0.471 nan 8.230 nan 0.000 0.442 52 A N 2.179 124.832 122.820 -0.278 0.000 2.386 52 A HA -0.004 4.316 4.320 0.001 0.000 0.246 52 A C 1.287 178.683 177.584 -0.314 0.000 1.089 52 A CA -0.192 51.673 52.037 -0.286 0.000 0.790 52 A CB 0.250 19.082 19.000 -0.281 0.000 1.042 52 A HN 0.865 nan 8.150 nan 0.000 0.497 53 D N 0.205 120.501 120.400 -0.173 0.000 2.133 53 D HA -0.246 4.394 4.640 0.001 0.000 0.192 53 D C 1.477 177.714 176.300 -0.105 0.000 1.001 53 D CA 2.146 56.088 54.000 -0.097 0.000 0.844 53 D CB -0.240 40.551 40.800 -0.015 0.000 0.944 53 D HN 0.820 nan 8.370 nan 0.000 0.447 54 H N -0.229 118.819 119.070 -0.037 0.000 2.563 54 H HA 0.021 4.577 4.556 0.000 0.000 0.272 54 H C 1.916 177.224 175.328 -0.034 0.000 1.005 54 H CA 0.164 56.191 56.048 -0.036 0.000 1.171 54 H CB -0.428 29.310 29.762 -0.039 0.000 1.351 54 H HN 0.258 nan 8.280 nan 0.000 0.602 55 L N 0.722 121.763 121.223 -0.304 0.000 2.592 55 L HA 0.044 4.385 4.340 0.001 0.000 0.227 55 L C -0.239 176.584 176.870 -0.079 0.000 1.127 55 L CA -0.070 54.668 54.840 -0.171 0.000 0.884 55 L CB -0.596 41.327 42.059 -0.228 0.000 1.065 55 L HN 0.167 nan 8.230 nan 0.000 0.457 56 N N 0.162 118.824 118.700 -0.064 0.000 2.678 56 N HA -0.184 4.556 4.740 0.001 0.000 0.268 56 N C -0.028 175.468 175.510 -0.023 0.000 1.010 56 N CA 0.275 53.307 53.050 -0.030 0.000 0.784 56 N CB -1.088 37.394 38.487 -0.009 0.000 0.905 56 N HN 0.208 nan 8.380 nan 0.000 0.552 57 S N -0.306 115.375 115.700 -0.033 0.000 2.652 57 S HA 0.589 5.059 4.470 0.001 0.000 0.267 57 S C 1.032 175.635 174.600 0.006 0.000 1.201 57 S CA -0.219 57.974 58.200 -0.013 0.000 0.996 57 S CB 0.892 64.076 63.200 -0.026 0.000 1.054 57 S HN 0.499 nan 8.310 nan 0.000 0.561 58 T N -0.616 113.955 114.554 0.029 0.000 2.942 58 T HA 0.407 4.757 4.350 0.001 0.000 0.289 58 T C 0.864 175.594 174.700 0.050 0.000 1.044 58 T CA -0.990 61.136 62.100 0.043 0.000 1.023 58 T CB 0.687 69.594 68.868 0.065 0.000 1.123 58 T HN 0.342 nan 8.240 nan 0.000 0.512 59 N N 0.582 119.312 118.700 0.051 0.000 2.060 59 N HA -0.223 4.517 4.740 0.001 0.000 0.195 59 N C 1.656 177.199 175.510 0.055 0.000 1.028 59 N CA 1.607 54.684 53.050 0.045 0.000 0.861 59 N CB -0.716 37.798 38.487 0.045 0.000 1.029 59 N HN 0.729 nan 8.380 nan 0.000 0.428 60 H N 0.864 119.942 119.070 0.012 0.000 2.321 60 H HA -0.025 4.532 4.556 0.001 0.000 0.300 60 H C 1.776 177.115 175.328 0.018 0.000 1.087 60 H CA 1.770 57.827 56.048 0.015 0.000 1.319 60 H CB -0.006 29.764 29.762 0.013 0.000 1.379 60 H HN 0.205 nan 8.280 nan 0.000 0.501 61 A N 1.186 124.082 122.820 0.126 0.000 1.940 61 A HA -0.127 4.193 4.320 0.001 0.000 0.219 61 A C 2.813 180.399 177.584 0.005 0.000 1.176 61 A CA 1.434 53.516 52.037 0.074 0.000 0.631 61 A CB -0.770 18.275 19.000 0.075 0.000 0.814 61 A HN 0.458 nan 8.150 nan 0.000 0.446 62 I N -0.678 119.893 120.570 0.002 0.000 2.163 62 I HA -0.210 3.960 4.170 0.001 0.000 0.240 62 I C 2.393 178.510 176.117 -0.001 0.000 1.081 62 I CA 1.237 62.543 61.300 0.010 0.000 1.353 62 I CB -0.324 37.681 38.000 0.008 0.000 1.054 62 I HN 0.164 nan 8.210 nan 0.000 0.407 63 V N 0.541 120.419 119.914 -0.061 0.000 2.332 63 V HA -0.351 3.770 4.120 0.001 0.000 0.248 63 V C 2.408 178.428 176.094 -0.124 0.000 1.055 63 V CA 2.219 64.461 62.300 -0.096 0.000 1.038 63 V CB -0.733 30.999 31.823 -0.153 0.000 0.651 63 V HN 0.550 nan 8.190 nan 0.000 0.450 64 Q N -0.769 118.915 119.800 -0.193 0.000 2.297 64 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 64 Q C 2.088 178.064 176.000 -0.040 0.000 0.962 64 Q CA 1.583 57.301 55.803 -0.141 0.000 0.879 64 Q CB -0.006 28.639 28.738 -0.155 0.000 0.947 64 Q HN 0.645 nan 8.270 nan 0.000 0.462 65 T N 0.954 115.508 114.554 0.001 0.000 2.904 65 T HA -0.043 4.308 4.350 0.001 0.000 0.267 65 T C 1.691 176.422 174.700 0.051 0.000 1.059 65 T CA 0.721 62.855 62.100 0.058 0.000 1.137 65 T CB 0.004 68.942 68.868 0.117 0.000 0.879 65 T HN 0.235 nan 8.240 nan 0.000 0.467 66 L N 0.480 121.720 121.223 0.027 0.000 2.023 66 L HA -0.042 4.298 4.340 0.001 0.000 0.205 66 L C 2.640 179.464 176.870 -0.078 0.000 1.073 66 L CA 0.837 55.643 54.840 -0.057 0.000 0.745 66 L CB -0.613 41.423 42.059 -0.038 0.000 0.900 66 L HN 0.101 nan 8.230 nan 0.000 0.435 67 V N 0.542 120.421 119.914 -0.057 0.000 2.392 67 V HA -0.330 3.791 4.120 0.001 0.000 0.249 67 V C 2.253 178.322 176.094 -0.041 0.000 1.059 67 V CA 2.193 64.462 62.300 -0.051 0.000 1.051 67 V CB -0.909 30.884 31.823 -0.048 0.000 0.658 67 V HN 0.581 nan 8.190 nan 0.000 0.455 68 N N 1.083 119.764 118.700 -0.030 0.000 2.137 68 N HA -0.205 4.535 4.740 0.001 0.000 0.190 68 N C 1.796 177.288 175.510 -0.030 0.000 1.017 68 N CA 2.029 55.069 53.050 -0.018 0.000 0.859 68 N CB -0.226 38.261 38.487 0.001 0.000 1.002 68 N HN 0.580 nan 8.380 nan 0.000 0.428 69 S N -1.495 114.172 115.700 -0.055 0.000 2.496 69 S HA 0.070 4.540 4.470 0.001 0.000 0.224 69 S C 1.842 176.398 174.600 -0.074 0.000 0.996 69 S CA 0.500 58.657 58.200 -0.071 0.000 0.927 69 S CB -0.081 63.044 63.200 -0.125 0.000 0.774 69 S HN 0.138 nan 8.310 nan 0.000 0.524 70 V N 1.738 121.609 119.914 -0.072 0.000 2.426 70 V HA 0.152 4.273 4.120 0.001 0.000 0.242 70 V C 0.898 176.970 176.094 -0.038 0.000 1.036 70 V CA 1.131 63.397 62.300 -0.057 0.000 1.044 70 V CB -0.771 31.018 31.823 -0.057 0.000 0.688 70 V HN 0.526 nan 8.190 nan 0.000 0.462 71 N N 0.337 119.018 118.700 -0.032 0.000 2.626 71 N HA 0.112 4.852 4.740 0.001 0.000 0.242 71 N C 0.993 176.495 175.510 -0.014 0.000 1.005 71 N CA 0.505 53.543 53.050 -0.020 0.000 0.905 71 N CB 1.497 39.974 38.487 -0.016 0.000 1.128 71 N HN 0.248 nan 8.380 nan 0.000 0.512 72 S N 2.783 118.476 115.700 -0.011 0.000 2.474 72 S HA -0.055 4.416 4.470 0.001 0.000 0.235 72 S C 1.303 175.904 174.600 0.002 0.000 0.997 72 S CA 0.559 58.757 58.200 -0.004 0.000 0.949 72 S CB -0.072 63.126 63.200 -0.003 0.000 0.766 72 S HN 0.383 nan 8.310 nan 0.000 0.517 73 K N 0.867 121.267 120.400 0.001 0.000 2.442 73 K HA 0.133 4.453 4.320 0.001 0.000 0.198 73 K C 0.302 176.908 176.600 0.009 0.000 1.044 73 K CA 0.326 56.617 56.287 0.006 0.000 0.948 73 K CB -0.330 32.172 32.500 0.004 0.000 0.762 73 K HN 0.448 nan 8.250 nan 0.000 0.472 74 I N 3.902 124.476 120.570 0.007 0.000 2.315 74 I HA 0.167 4.337 4.170 0.001 0.000 0.291 74 I C -2.136 173.990 176.117 0.015 0.000 1.006 74 I CA -3.226 58.081 61.300 0.012 0.000 1.265 74 I CB 0.833 38.836 38.000 0.005 0.000 1.387 74 I HN -0.183 nan 8.210 nan 0.000 0.475 75 P HA 0.134 nan 4.420 nan 0.000 0.271 75 P C -0.383 176.934 177.300 0.028 0.000 1.233 75 P CA -0.396 62.720 63.100 0.027 0.000 0.789 75 P CB 0.926 32.647 31.700 0.034 0.000 0.951 76 K N 0.410 120.826 120.400 0.028 0.000 2.138 76 K HA 0.458 4.778 4.320 0.001 0.000 0.251 76 K C 0.689 177.312 176.600 0.037 0.000 1.015 76 K CA -0.601 55.704 56.287 0.030 0.000 0.917 76 K CB 0.237 32.753 32.500 0.027 0.000 1.021 76 K HN 0.495 nan 8.250 nan 0.000 0.485 77 A N 0.576 123.420 122.820 0.040 0.000 2.409 77 A HA 0.109 4.430 4.320 0.001 0.000 0.246 77 A C -0.327 177.280 177.584 0.037 0.000 1.099 77 A CA -0.293 51.773 52.037 0.049 0.000 0.789 77 A CB 0.316 19.344 19.000 0.046 0.000 1.053 77 A HN 0.757 nan 8.150 nan 0.000 0.503 78 C N -0.215 119.111 119.300 0.042 0.000 2.563 78 C HA 0.531 4.991 4.460 0.001 0.000 0.314 78 C C 0.298 175.312 174.990 0.040 0.000 1.199 78 C CA -0.741 58.301 59.018 0.039 0.000 1.564 78 C CB 0.307 28.077 27.740 0.051 0.000 2.173 78 C HN 0.945 nan 8.230 nan 0.000 0.485 79 c N 7.050 125.671 118.600 0.034 0.000 2.520 79 c HA 0.603 5.174 4.570 0.001 0.000 0.369 79 c C 0.308 174.453 174.090 0.091 0.000 1.244 79 c CA 0.174 56.533 56.329 0.050 0.000 1.677 79 c CB -2.273 40.258 42.510 0.035 0.000 2.324 79 c HN 0.793 nan 8.230 nan 0.000 0.557 80 V N 4.176 124.139 119.914 0.083 0.000 3.158 80 V HA 0.769 4.889 4.120 0.001 0.000 0.311 80 V C -2.912 173.236 176.094 0.090 0.000 1.181 80 V CA -2.637 59.722 62.300 0.099 0.000 1.054 80 V CB 1.555 33.428 31.823 0.085 0.000 1.085 80 V HN 0.522 nan 8.190 nan 0.000 0.446 81 P HA 0.320 nan 4.420 nan 0.000 0.271 81 P C 0.448 177.785 177.300 0.062 0.000 1.220 81 P CA 0.261 63.413 63.100 0.086 0.000 0.768 81 P CB 0.842 32.608 31.700 0.109 0.000 0.848 82 T N -1.063 113.517 114.554 0.044 0.000 2.971 82 T HA 0.182 4.532 4.350 0.001 0.000 0.252 82 T C 0.249 174.967 174.700 0.029 0.000 1.022 82 T CA 0.031 62.150 62.100 0.033 0.000 0.980 82 T CB 0.275 69.157 68.868 0.023 0.000 1.044 82 T HN 0.393 nan 8.240 nan 0.000 0.501 83 E N 0.827 121.044 120.200 0.028 0.000 2.278 83 E HA 0.499 4.849 4.350 0.001 0.000 0.272 83 E C -1.823 174.801 176.600 0.040 0.000 0.890 83 E CA -0.781 55.635 56.400 0.027 0.000 0.770 83 E CB 1.507 31.213 29.700 0.010 0.000 1.212 83 E HN 0.011 nan 8.360 nan 0.000 0.415 84 L N 2.118 123.374 121.223 0.055 0.000 2.323 84 L HA 0.577 4.917 4.340 0.001 0.000 0.265 84 L C 0.180 177.096 176.870 0.077 0.000 1.012 84 L CA -0.729 54.159 54.840 0.081 0.000 0.820 84 L CB 1.355 43.473 42.059 0.099 0.000 1.334 84 L HN 0.722 nan 8.230 nan 0.000 0.427 85 S N -0.172 115.587 115.700 0.099 0.000 2.667 85 S HA 0.946 5.417 4.470 0.001 0.000 0.292 85 S C -0.493 174.172 174.600 0.109 0.000 1.126 85 S CA -0.521 57.733 58.200 0.091 0.000 0.881 85 S CB 2.188 65.438 63.200 0.082 0.000 1.132 85 S HN 0.826 nan 8.310 nan 0.000 0.492 86 A N 0.619 123.494 122.820 0.091 0.000 2.264 86 A HA 0.867 5.188 4.320 0.001 0.000 0.304 86 A C -0.092 177.542 177.584 0.084 0.000 1.100 86 A CA -0.860 51.232 52.037 0.092 0.000 0.839 86 A CB -0.089 18.958 19.000 0.079 0.000 1.121 86 A HN 1.609 nan 8.150 nan 0.000 0.496 87 I N -2.440 118.175 120.570 0.074 0.000 2.692 87 I HA 0.565 4.736 4.170 0.001 0.000 0.293 87 I C -0.453 175.726 176.117 0.103 0.000 1.200 87 I CA -0.406 60.920 61.300 0.044 0.000 1.036 87 I CB 2.176 40.129 38.000 -0.078 0.000 1.258 87 I HN 0.318 nan 8.210 nan 0.000 0.421 88 S N 6.359 122.117 115.700 0.097 0.000 2.584 88 S HA 0.703 5.173 4.470 0.001 0.000 0.273 88 S C -0.235 174.441 174.600 0.128 0.000 1.311 88 S CA -0.466 57.813 58.200 0.133 0.000 1.034 88 S CB 0.794 64.040 63.200 0.077 0.000 0.939 88 S HN 0.596 nan 8.310 nan 0.000 0.513 89 M N 2.024 121.747 119.600 0.205 0.000 2.631 89 M HA 0.499 4.979 4.480 0.001 0.000 0.288 89 M C -1.728 174.608 176.300 0.061 0.000 1.260 89 M CA -0.839 54.530 55.300 0.116 0.000 0.842 89 M CB 1.732 34.337 32.600 0.008 0.000 1.743 89 M HN 0.338 nan 8.290 nan 0.000 0.461 90 L N 2.568 123.774 121.223 -0.028 0.000 2.319 90 L HA 0.604 4.944 4.340 0.001 0.000 0.281 90 L C -1.232 175.577 176.870 -0.102 0.000 1.005 90 L CA -0.223 54.530 54.840 -0.145 0.000 0.828 90 L CB 0.823 42.833 42.059 -0.082 0.000 1.227 90 L HN 0.651 nan 8.230 nan 0.000 0.415 91 Y N 2.338 122.661 120.300 0.040 0.000 2.876 91 Y HA 0.752 5.302 4.550 -0.000 0.000 0.317 91 Y C -1.158 174.814 175.900 0.120 0.000 1.369 91 Y CA -1.601 56.539 58.100 0.066 0.000 1.101 91 Y CB 1.044 39.621 38.460 0.194 0.000 1.346 91 Y HN 0.226 nan 8.280 nan 0.000 0.505 92 L N 1.425 123.038 121.223 0.650 0.000 2.375 92 L HA 0.383 4.723 4.340 0.001 0.000 0.268 92 L C -0.870 176.242 176.870 0.403 0.000 1.058 92 L CA -0.775 54.299 54.840 0.390 0.000 0.803 92 L CB 1.384 43.612 42.059 0.281 0.000 1.212 92 L HN 0.668 nan 8.230 nan 0.000 0.451 93 D N 0.307 120.842 120.400 0.225 0.000 2.229 93 D HA 0.092 4.733 4.640 0.001 0.000 0.249 93 D C 0.867 177.218 176.300 0.084 0.000 1.027 93 D CA -0.374 53.720 54.000 0.157 0.000 0.923 93 D CB 1.451 42.317 40.800 0.109 0.000 1.174 93 D HN 0.375 nan 8.370 nan 0.000 0.443 94 E N 1.726 121.951 120.200 0.042 0.000 2.164 94 E HA -0.261 4.089 4.350 0.001 0.000 0.206 94 E C 0.900 177.514 176.600 0.023 0.000 1.032 94 E CA 1.468 57.875 56.400 0.012 0.000 0.832 94 E CB -0.329 29.368 29.700 -0.005 0.000 0.742 94 E HN 0.437 nan 8.360 nan 0.000 0.460 95 N N 0.709 119.428 118.700 0.031 0.000 2.521 95 N HA -0.036 4.704 4.740 0.001 0.000 0.188 95 N C 0.257 175.787 175.510 0.034 0.000 1.146 95 N CA 0.790 53.857 53.050 0.027 0.000 0.893 95 N CB 0.151 38.653 38.487 0.024 0.000 0.975 95 N HN 0.295 nan 8.380 nan 0.000 0.451 96 E N -1.379 118.850 120.200 0.047 0.000 4.027 96 E HA -0.215 4.135 4.350 0.001 0.000 0.338 96 E C -0.958 175.673 176.600 0.053 0.000 0.738 96 E CA 0.434 56.865 56.400 0.052 0.000 1.334 96 E CB -1.043 28.680 29.700 0.038 0.000 1.687 96 E HN 0.253 nan 8.360 nan 0.000 0.407 97 K N 0.649 121.083 120.400 0.056 0.000 2.307 97 K HA 0.375 4.696 4.320 0.001 0.000 0.263 97 K C -0.466 176.160 176.600 0.043 0.000 0.973 97 K CA -0.505 55.807 56.287 0.042 0.000 0.846 97 K CB 1.850 34.366 32.500 0.027 0.000 1.100 97 K HN -0.022 nan 8.250 nan 0.000 0.438 98 V N 5.048 124.970 119.914 0.014 0.000 2.506 98 V HA -0.050 4.070 4.120 0.001 0.000 0.296 98 V C 0.399 176.419 176.094 -0.122 0.000 1.004 98 V CA 0.019 62.292 62.300 -0.045 0.000 1.150 98 V CB -0.571 31.223 31.823 -0.049 0.000 0.911 98 V HN 0.504 nan 8.190 nan 0.000 0.476 99 V N 3.854 123.594 119.914 -0.291 0.000 3.103 99 V HA 0.837 4.958 4.120 0.001 0.000 0.318 99 V C -0.565 175.149 176.094 -0.634 0.000 1.114 99 V CA -1.218 60.860 62.300 -0.371 0.000 1.020 99 V CB 2.017 33.735 31.823 -0.175 0.000 1.085 99 V HN 0.616 nan 8.190 nan 0.000 0.446 100 L N 2.010 123.021 121.223 -0.353 0.000 2.356 100 L HA 0.795 5.135 4.340 0.001 0.000 0.277 100 L C -0.510 176.289 176.870 -0.118 0.000 0.996 100 L CA -0.189 54.507 54.840 -0.239 0.000 0.822 100 L CB 1.291 43.280 42.059 -0.117 0.000 1.256 100 L HN 1.049 nan 8.230 nan 0.000 0.413 101 K N 3.306 123.700 120.400 -0.010 0.000 2.498 101 K HA 0.436 4.756 4.320 0.001 0.000 0.254 101 K C -1.369 175.252 176.600 0.035 0.000 0.933 101 K CA -0.749 55.544 56.287 0.010 0.000 0.806 101 K CB 1.671 34.186 32.500 0.025 0.000 1.301 101 K HN 0.648 nan 8.250 nan 0.000 0.432 102 N N 2.377 121.064 118.700 -0.022 0.000 2.430 102 N HA 0.151 4.892 4.740 0.001 0.000 0.265 102 N C -1.724 173.764 175.510 -0.036 0.000 1.100 102 N CA -0.150 52.919 53.050 0.031 0.000 0.961 102 N CB 0.340 38.837 38.487 0.017 0.000 1.075 102 N HN 0.388 nan 8.380 nan 0.000 0.478 103 Y N 2.453 122.765 120.300 0.020 0.000 2.367 103 Y HA 0.241 4.791 4.550 0.001 0.000 0.342 103 Y C 0.534 176.440 175.900 0.012 0.000 0.979 103 Y CA -0.551 57.556 58.100 0.012 0.000 1.161 103 Y CB 0.769 39.222 38.460 -0.012 0.000 1.155 103 Y HN 0.370 nan 8.280 nan 0.000 0.503 104 Q N 2.128 121.997 119.800 0.115 0.000 2.382 104 Q HA 0.054 4.394 4.340 0.001 0.000 0.229 104 Q C 0.143 176.215 176.000 0.120 0.000 1.006 104 Q CA -0.047 55.812 55.803 0.093 0.000 0.916 104 Q CB 0.465 29.234 28.738 0.052 0.000 1.235 104 Q HN 0.724 nan 8.270 nan 0.000 0.512 105 D N 0.583 121.047 120.400 0.107 0.000 2.701 105 D HA -0.205 4.435 4.640 0.001 0.000 0.235 105 D C 0.614 177.008 176.300 0.158 0.000 1.155 105 D CA 0.547 54.619 54.000 0.120 0.000 0.649 105 D CB -0.287 40.575 40.800 0.103 0.000 1.050 105 D HN 0.436 nan 8.370 nan 0.000 0.425 106 M N -0.797 118.903 119.600 0.167 0.000 2.466 106 M HA 0.046 4.526 4.480 0.001 0.000 0.265 106 M C 0.834 177.351 176.300 0.361 0.000 1.122 106 M CA 0.726 56.148 55.300 0.204 0.000 1.157 106 M CB 0.591 33.206 32.600 0.025 0.000 1.352 106 M HN -0.139 nan 8.290 nan 0.000 0.464 107 V N 0.938 121.042 119.914 0.316 0.000 2.540 107 V HA 0.305 4.426 4.120 0.001 0.000 0.302 107 V C -0.190 176.066 176.094 0.270 0.000 1.035 107 V CA -0.956 61.582 62.300 0.396 0.000 0.873 107 V CB 2.538 34.592 31.823 0.386 0.000 0.992 107 V HN -0.148 nan 8.190 nan 0.000 0.428 108 V N 4.924 125.011 119.914 0.289 0.000 2.455 108 V HA 0.223 4.344 4.120 0.001 0.000 0.273 108 V C 0.974 177.047 176.094 -0.036 0.000 1.045 108 V CA 0.067 62.453 62.300 0.144 0.000 0.976 108 V CB 1.133 33.066 31.823 0.182 0.000 0.993 108 V HN 0.943 nan 8.190 nan 0.000 0.475 109 E N 3.286 123.461 120.200 -0.042 0.000 2.389 109 E HA 0.262 4.612 4.350 0.001 0.000 0.199 109 E C 0.786 177.316 176.600 -0.115 0.000 0.978 109 E CA 0.573 56.904 56.400 -0.114 0.000 0.912 109 E CB 1.335 31.007 29.700 -0.047 0.000 0.907 109 E HN 0.799 nan 8.360 nan 0.000 0.494 110 G N -0.195 108.569 108.800 -0.060 0.000 2.673 110 G HA2 0.443 4.403 3.960 0.001 0.000 0.292 110 G HA3 0.443 4.403 3.960 0.001 0.000 0.292 110 G C -1.045 173.850 174.900 -0.008 0.000 1.450 110 G CA -0.535 44.537 45.100 -0.046 0.000 0.837 110 G HN 0.057 nan 8.290 nan 0.000 0.505 111 c N -0.687 117.911 118.600 -0.004 0.000 2.719 111 c HA 1.100 5.670 4.570 0.001 0.000 0.327 111 c C 0.744 174.847 174.090 0.021 0.000 1.238 111 c CA 0.218 56.560 56.329 0.022 0.000 1.727 111 c CB 1.462 43.987 42.510 0.025 0.000 2.256 111 c HN 1.368 nan 8.230 nan 0.000 0.489 112 G N -0.554 108.262 108.800 0.028 0.000 2.623 112 G HA2 0.551 4.512 3.960 0.001 0.000 0.290 112 G HA3 0.551 4.512 3.960 0.001 0.000 0.290 112 G C -1.785 173.126 174.900 0.018 0.000 1.437 112 G CA -0.277 44.831 45.100 0.014 0.000 0.798 112 G HN 0.803 nan 8.290 nan 0.000 0.488 113 c N 1.210 119.813 118.600 0.004 0.000 2.265 113 c HA 0.835 5.405 4.570 0.001 0.000 0.332 113 c C 0.337 174.443 174.090 0.027 0.000 1.248 113 c CA -0.725 55.611 56.329 0.012 0.000 1.727 113 c CB -0.242 42.263 42.510 -0.007 0.000 2.348 113 c HN 0.589 nan 8.230 nan 0.000 0.519 114 R N 0.000 120.526 120.500 0.043 0.000 2.786 114 R HA 0.000 4.340 4.340 0.001 0.000 0.208 114 R CA 0.000 56.135 56.100 0.058 0.000 0.921 114 R CB 0.000 30.328 30.300 0.046 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535