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 1qn2_1_C DATA FIRST_RESID 2 DATA SEQUENCE GDAAAGEKAF APCKACHNFE KNGVGPTLKG VVGAKAGEGA DGYAFSDALK DATA SEQUENCE KSGLTWDQAD LKQWLADPKK KVPGTKMVFP GISDPKKVDD IIAYLKTK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 2 G C 0.000 174.919 174.900 0.031 0.000 0.946 2 G CA 0.000 45.119 45.100 0.032 0.000 0.502 3 D N 0.732 121.151 120.400 0.033 0.000 2.428 3 D HA 0.548 5.194 4.640 0.010 0.000 0.221 3 D C 1.341 177.666 176.300 0.042 0.000 1.123 3 D CA 0.277 54.295 54.000 0.029 0.000 0.869 3 D CB 1.344 42.156 40.800 0.020 0.000 1.032 3 D HN 0.546 nan 8.370 nan 0.000 0.506 4 A N 3.810 126.660 122.820 0.051 0.000 1.978 4 A HA -0.077 4.249 4.320 0.010 0.000 0.220 4 A C 2.062 179.687 177.584 0.070 0.000 1.170 4 A CA 1.824 53.915 52.037 0.091 0.000 0.636 4 A CB -0.382 18.667 19.000 0.083 0.000 0.810 4 A HN 0.610 nan 8.150 nan 0.000 0.448 5 A N -0.287 122.549 122.820 0.027 0.000 1.898 5 A HA 0.230 4.556 4.320 0.010 0.000 0.216 5 A C 2.448 180.010 177.584 -0.036 0.000 1.181 5 A CA 1.827 53.861 52.037 -0.006 0.000 0.620 5 A CB -0.863 18.135 19.000 -0.003 0.000 0.819 5 A HN 1.030 nan 8.150 nan 0.000 0.442 6 A N -0.606 122.205 122.820 -0.016 0.000 2.014 6 A HA 0.234 4.561 4.320 0.010 0.000 0.218 6 A C 2.283 179.847 177.584 -0.033 0.000 1.163 6 A CA 1.578 53.603 52.037 -0.020 0.000 0.652 6 A CB -1.072 17.928 19.000 0.000 0.000 0.808 6 A HN 0.642 nan 8.150 nan 0.000 0.449 7 G N 0.086 108.874 108.800 -0.020 0.000 2.402 7 G HA2 -0.240 3.727 3.960 0.010 0.000 0.216 7 G HA3 -0.240 3.727 3.960 0.010 0.000 0.216 7 G C 1.417 176.176 174.900 -0.235 0.000 1.162 7 G CA 1.077 46.174 45.100 -0.005 0.000 0.777 7 G HN 0.711 nan 8.290 nan 0.000 0.539 8 E N 0.436 120.315 120.200 -0.534 0.000 2.160 8 E HA -0.147 4.210 4.350 0.010 0.000 0.195 8 E C 2.252 178.599 176.600 -0.422 0.000 0.991 8 E CA 1.167 56.912 56.400 -1.091 0.000 0.810 8 E CB -0.142 29.091 29.700 -0.779 0.000 0.742 8 E HN 0.371 nan 8.360 nan 0.000 0.466 9 K N -0.222 120.059 120.400 -0.199 0.000 2.116 9 K HA 0.012 4.338 4.320 0.010 0.000 0.203 9 K C 2.078 178.662 176.600 -0.027 0.000 1.052 9 K CA 0.838 57.077 56.287 -0.081 0.000 0.952 9 K CB 0.020 32.490 32.500 -0.050 0.000 0.729 9 K HN 0.188 nan 8.250 nan 0.000 0.446 10 A N 0.343 123.154 122.820 -0.014 0.000 2.168 10 A HA -0.092 4.234 4.320 0.010 0.000 0.215 10 A C 1.644 179.272 177.584 0.075 0.000 1.152 10 A CA 0.560 52.617 52.037 0.033 0.000 0.716 10 A CB -0.471 18.555 19.000 0.043 0.000 0.794 10 A HN 0.330 nan 8.150 nan 0.000 0.465 11 F N 0.522 120.419 119.950 -0.088 0.000 2.748 11 F HA 0.218 4.749 4.527 0.007 0.000 0.299 11 F C 2.159 177.946 175.800 -0.022 0.000 1.154 11 F CA 0.188 58.167 58.000 -0.034 0.000 1.446 11 F CB -0.139 38.846 39.000 -0.025 0.000 1.112 11 F HN 0.276 nan 8.300 nan 0.000 0.584 12 A N 1.955 124.793 122.820 0.029 0.000 1.881 12 A HA -0.249 4.077 4.320 0.010 0.000 0.219 12 A C -0.033 177.484 177.584 -0.112 0.000 1.215 12 A CA 2.244 54.276 52.037 -0.010 0.000 0.648 12 A CB -2.348 16.658 19.000 0.009 0.000 0.832 12 A HN 0.373 nan 8.150 nan 0.000 0.455 13 P HA -0.110 nan 4.420 nan 0.000 0.219 13 P C 1.388 178.485 177.300 -0.338 0.000 1.146 13 P CA 1.404 64.447 63.100 -0.095 0.000 0.808 13 P CB -0.524 31.244 31.700 0.113 0.000 0.779 14 C N -0.388 118.550 119.300 -0.604 0.000 2.450 14 C HA 0.057 4.523 4.460 0.010 0.000 0.279 14 C C 2.530 177.151 174.990 -0.616 0.000 1.335 14 C CA 0.480 58.990 59.018 -0.848 0.000 1.749 14 C CB -1.404 25.369 27.740 -1.612 0.000 1.963 14 C HN 0.142 nan 8.230 nan 0.000 0.501 15 K N 1.889 122.009 120.400 -0.468 0.000 2.281 15 K HA -0.019 4.308 4.320 0.010 0.000 0.203 15 K C 1.999 178.530 176.600 -0.115 0.000 1.046 15 K CA 1.361 57.562 56.287 -0.143 0.000 0.938 15 K CB -0.655 31.858 32.500 0.022 0.000 0.737 15 K HN 0.492 nan 8.250 nan 0.000 0.458 16 A N -0.865 121.860 122.820 -0.158 0.000 2.015 16 A HA -0.141 4.186 4.320 0.010 0.000 0.219 16 A C 2.006 179.499 177.584 -0.153 0.000 1.163 16 A CA 1.660 53.626 52.037 -0.117 0.000 0.646 16 A CB -0.303 18.642 19.000 -0.092 0.000 0.806 16 A HN 0.415 nan 8.150 nan 0.000 0.448 17 C N -1.860 117.289 119.300 -0.252 0.000 3.580 17 C HA 0.399 4.866 4.460 0.010 0.000 0.337 17 C C 0.367 175.041 174.990 -0.525 0.000 1.412 17 C CA -0.681 58.111 59.018 -0.377 0.000 1.797 17 C CB -0.812 26.633 27.740 -0.492 0.000 2.470 17 C HN 0.552 nan 8.230 nan 0.000 0.691 18 H N 1.804 120.756 119.070 -0.197 0.000 2.821 18 H HA 0.523 5.082 4.556 0.005 0.000 0.373 18 H C -0.961 174.297 175.328 -0.116 0.000 1.165 18 H CA 0.076 56.012 56.048 -0.187 0.000 1.154 18 H CB 2.040 31.678 29.762 -0.207 0.000 1.765 18 H HN 0.481 nan 8.280 nan 0.000 0.549 19 N N -0.656 118.005 118.700 -0.064 0.000 3.039 19 N HA 0.229 4.975 4.740 0.010 0.000 0.257 19 N C -1.319 173.950 175.510 -0.402 0.000 1.497 19 N CA -0.679 52.297 53.050 -0.123 0.000 0.861 19 N CB 0.794 39.310 38.487 0.048 0.000 1.479 19 N HN 0.242 nan 8.380 nan 0.000 0.547 20 F N -1.217 118.771 119.950 0.064 0.000 2.654 20 F HA 0.486 5.015 4.527 0.002 0.000 0.303 20 F C 1.430 177.239 175.800 0.015 0.000 1.099 20 F CA -0.253 57.754 58.000 0.011 0.000 1.270 20 F CB 0.538 39.505 39.000 -0.055 0.000 1.024 20 F HN 0.594 nan 8.300 nan 0.000 0.548 21 E N 0.523 120.801 120.200 0.131 0.000 2.306 21 E HA 0.115 4.471 4.350 0.010 0.000 0.201 21 E C 0.369 177.005 176.600 0.059 0.000 0.874 21 E CA 0.261 56.717 56.400 0.093 0.000 0.972 21 E CB 0.697 30.449 29.700 0.086 0.000 0.957 21 E HN 0.284 nan 8.360 nan 0.000 0.492 22 K N -0.429 119.995 120.400 0.041 0.000 2.522 22 K HA 0.391 4.718 4.320 0.010 0.000 0.275 22 K C -0.908 175.701 176.600 0.015 0.000 1.006 22 K CA -0.947 55.359 56.287 0.032 0.000 0.890 22 K CB 0.973 33.492 32.500 0.031 0.000 1.475 22 K HN -0.260 nan 8.250 nan 0.000 0.441 23 N N -0.340 118.378 118.700 0.030 0.000 2.530 23 N HA 0.371 5.118 4.740 0.010 0.000 0.273 23 N C -0.348 175.182 175.510 0.034 0.000 1.173 23 N CA 0.267 53.343 53.050 0.044 0.000 0.967 23 N CB 1.567 40.133 38.487 0.131 0.000 1.109 23 N HN 0.828 nan 8.380 nan 0.000 0.453 24 G N -0.330 108.478 108.800 0.013 0.000 3.265 24 G HA2 0.162 4.128 3.960 0.010 0.000 0.171 24 G HA3 0.162 4.128 3.960 0.010 0.000 0.171 24 G C 0.791 175.703 174.900 0.019 0.000 1.110 24 G CA -0.262 44.837 45.100 -0.002 0.000 0.855 24 G HN 0.271 nan 8.290 nan 0.000 0.658 25 V N 1.229 121.114 119.914 -0.048 0.000 2.392 25 V HA 0.146 4.272 4.120 0.010 0.000 0.249 25 V C 1.701 177.776 176.094 -0.032 0.000 1.059 25 V CA 2.070 64.349 62.300 -0.034 0.000 1.051 25 V CB -0.732 31.037 31.823 -0.091 0.000 0.658 25 V HN 0.760 nan 8.190 nan 0.000 0.455 26 G N -0.533 108.105 108.800 -0.270 0.000 2.568 26 G HA2 0.613 4.579 3.960 0.010 0.000 0.313 26 G HA3 0.613 4.579 3.960 0.010 0.000 0.313 26 G C -2.981 171.528 174.900 -0.652 0.000 1.227 26 G CA -1.315 43.446 45.100 -0.565 0.000 0.979 26 G HN 0.108 nan 8.290 nan 0.000 0.486 27 P HA 0.190 nan 4.420 nan 0.000 0.276 27 P C 0.238 177.456 177.300 -0.136 0.000 1.244 27 P CA -0.054 62.617 63.100 -0.714 0.000 0.801 27 P CB 1.155 32.370 31.700 -0.808 0.000 1.006 28 T N 0.921 115.426 114.554 -0.082 0.000 2.926 28 T HA 0.124 4.480 4.350 0.010 0.000 0.307 28 T C 1.100 175.761 174.700 -0.064 0.000 1.059 28 T CA -0.141 61.926 62.100 -0.055 0.000 1.122 28 T CB -0.473 68.395 68.868 0.001 0.000 0.972 28 T HN 0.241 nan 8.240 nan 0.000 0.545 29 L N 3.010 124.104 121.223 -0.215 0.000 2.700 29 L HA 0.315 4.662 4.340 0.010 0.000 0.234 29 L C 1.414 178.339 176.870 0.092 0.000 1.156 29 L CA -0.256 54.488 54.840 -0.159 0.000 0.946 29 L CB -0.142 41.708 42.059 -0.348 0.000 1.216 29 L HN 0.643 nan 8.230 nan 0.000 0.493 30 K N 1.506 122.014 120.400 0.180 0.000 2.472 30 K HA 0.048 4.374 4.320 0.010 0.000 0.280 30 K C 1.039 177.713 176.600 0.123 0.000 1.028 30 K CA 0.912 57.345 56.287 0.244 0.000 1.045 30 K CB 0.332 32.938 32.500 0.177 0.000 0.902 30 K HN 0.261 nan 8.250 nan 0.000 0.478 31 G N 2.964 111.813 108.800 0.082 0.000 2.305 31 G HA2 -0.260 3.706 3.960 0.010 0.000 0.287 31 G HA3 -0.260 3.706 3.960 0.010 0.000 0.287 31 G C 0.481 175.418 174.900 0.061 0.000 1.036 31 G CA 0.365 45.492 45.100 0.045 0.000 0.887 31 G HN 0.573 nan 8.290 nan 0.000 0.505 32 V N -0.593 119.361 119.914 0.066 0.000 2.719 32 V HA 0.073 4.200 4.120 0.010 0.000 0.252 32 V C 1.759 177.910 176.094 0.096 0.000 1.065 32 V CA 1.523 63.868 62.300 0.075 0.000 1.086 32 V CB 0.124 31.946 31.823 -0.002 0.000 0.700 32 V HN 0.432 nan 8.190 nan 0.000 0.467 33 V N 2.273 122.221 119.914 0.056 0.000 2.450 33 V HA 0.502 4.628 4.120 0.010 0.000 0.281 33 V C 1.493 177.632 176.094 0.075 0.000 1.019 33 V CA 0.991 63.332 62.300 0.069 0.000 1.062 33 V CB -0.405 31.435 31.823 0.028 0.000 0.979 33 V HN 0.726 nan 8.190 nan 0.000 0.477 34 G N 3.671 112.535 108.800 0.107 0.000 2.175 34 G HA2 -0.098 3.868 3.960 0.010 0.000 0.244 34 G HA3 -0.098 3.868 3.960 0.010 0.000 0.244 34 G C 0.378 175.305 174.900 0.046 0.000 0.982 34 G CA 0.152 45.290 45.100 0.063 0.000 0.641 34 G HN 1.399 nan 8.290 nan 0.000 0.527 35 A N -0.287 122.584 122.820 0.085 0.000 2.304 35 A HA 0.757 5.083 4.320 0.010 0.000 0.271 35 A C 0.367 177.922 177.584 -0.050 0.000 1.091 35 A CA 0.019 52.082 52.037 0.043 0.000 0.812 35 A CB 0.507 19.562 19.000 0.092 0.000 1.056 35 A HN 0.280 nan 8.150 nan 0.000 0.489 36 K N 1.035 121.368 120.400 -0.112 0.000 2.322 36 K HA 0.483 4.809 4.320 0.010 0.000 0.283 36 K C 0.296 176.681 176.600 -0.359 0.000 1.042 36 K CA 0.504 56.643 56.287 -0.246 0.000 0.958 36 K CB 0.928 33.319 32.500 -0.181 0.000 0.984 36 K HN 0.784 nan 8.250 nan 0.000 0.473 37 A N 2.120 124.537 122.820 -0.671 0.000 2.511 37 A HA 0.423 4.749 4.320 0.010 0.000 0.242 37 A C 1.194 178.426 177.584 -0.586 0.000 1.069 37 A CA 0.410 51.987 52.037 -0.765 0.000 0.763 37 A CB -0.633 17.592 19.000 -1.292 0.000 1.001 37 A HN 0.952 nan 8.150 nan 0.000 0.498 38 G N 0.452 108.759 108.800 -0.821 0.000 2.296 38 G HA2 -0.050 3.916 3.960 0.010 0.000 0.282 38 G HA3 -0.050 3.916 3.960 0.010 0.000 0.282 38 G C 0.459 174.874 174.900 -0.809 0.000 1.014 38 G CA 1.546 45.781 45.100 -1.442 0.000 0.812 38 G HN 1.682 nan 8.290 nan 0.000 0.508 39 E N -1.728 118.198 120.200 -0.457 0.000 2.391 39 E HA 0.565 4.921 4.350 0.010 0.000 0.206 39 E C 1.973 178.606 176.600 0.054 0.000 0.851 39 E CA 1.399 57.723 56.400 -0.128 0.000 1.059 39 E CB -0.163 29.463 29.700 -0.122 0.000 1.065 39 E HN 1.254 nan 8.360 nan 0.000 0.512 40 G N -1.080 107.787 108.800 0.111 0.000 3.157 40 G HA2 0.452 4.418 3.960 0.010 0.000 0.206 40 G HA3 0.452 4.418 3.960 0.010 0.000 0.206 40 G C 1.106 176.221 174.900 0.359 0.000 1.903 40 G CA 0.724 45.946 45.100 0.203 0.000 0.771 40 G HN 1.438 nan 8.290 nan 0.000 0.750 41 A N 0.364 123.353 122.820 0.282 0.000 2.687 41 A HA -0.055 4.271 4.320 0.010 0.000 0.299 41 A C 0.590 178.287 177.584 0.188 0.000 1.497 41 A CA 1.342 53.528 52.037 0.248 0.000 0.751 41 A CB -2.081 17.114 19.000 0.324 0.000 1.048 41 A HN 1.232 nan 8.150 nan 0.000 0.464 42 D N -2.352 118.136 120.400 0.146 0.000 2.702 42 D HA -0.177 4.469 4.640 0.010 0.000 0.233 42 D C 1.351 177.713 176.300 0.104 0.000 1.164 42 D CA 2.581 56.645 54.000 0.106 0.000 0.638 42 D CB -1.590 39.257 40.800 0.079 0.000 1.041 42 D HN 2.381 nan 8.370 nan 0.000 0.422 43 G N -0.647 108.233 108.800 0.134 0.000 2.141 43 G HA2 -0.376 3.590 3.960 0.010 0.000 0.231 43 G HA3 -0.376 3.590 3.960 0.010 0.000 0.231 43 G C 0.137 175.068 174.900 0.052 0.000 0.984 43 G CA 0.149 45.305 45.100 0.094 0.000 0.660 43 G HN 0.556 nan 8.290 nan 0.000 0.525 44 Y N 1.249 121.497 120.300 -0.086 0.000 2.702 44 Y HA 0.362 4.919 4.550 0.012 0.000 0.336 44 Y C 0.880 176.583 175.900 -0.328 0.000 1.235 44 Y CA 0.188 58.110 58.100 -0.297 0.000 1.492 44 Y CB 0.655 38.751 38.460 -0.606 0.000 1.308 44 Y HN 0.677 nan 8.280 nan 0.000 0.589 45 A N 7.750 129.936 122.820 -1.056 0.000 2.805 45 A HA 0.295 4.621 4.320 0.010 0.000 0.301 45 A C -0.829 176.395 177.584 -0.600 0.000 1.557 45 A CA -0.400 51.258 52.037 -0.632 0.000 1.254 45 A CB -1.499 17.212 19.000 -0.481 0.000 1.114 45 A HN 0.596 nan 8.150 nan 0.000 0.553 46 F N 1.592 121.531 119.950 -0.018 0.000 2.406 46 F HA 0.294 4.827 4.527 0.010 0.000 0.327 46 F C 1.613 177.467 175.800 0.091 0.000 1.153 46 F CA 0.490 58.603 58.000 0.189 0.000 1.218 46 F CB 0.897 40.026 39.000 0.214 0.000 1.215 46 F HN 0.611 nan 8.300 nan 0.000 0.570 47 S N 0.298 116.211 115.700 0.355 0.000 2.580 47 S HA -0.007 4.469 4.470 0.010 0.000 0.266 47 S C 0.654 175.356 174.600 0.170 0.000 1.354 47 S CA -0.433 57.894 58.200 0.212 0.000 1.008 47 S CB 0.613 63.947 63.200 0.223 0.000 0.898 47 S HN 0.677 nan 8.310 nan 0.000 0.555 48 D N 1.306 121.772 120.400 0.111 0.000 2.144 48 D HA 0.047 4.693 4.640 0.010 0.000 0.200 48 D C 2.199 178.539 176.300 0.068 0.000 0.978 48 D CA 1.617 55.663 54.000 0.077 0.000 0.833 48 D CB -0.431 40.402 40.800 0.055 0.000 0.961 48 D HN 0.699 nan 8.370 nan 0.000 0.470 49 A N 0.305 123.176 122.820 0.085 0.000 1.865 49 A HA -0.178 4.148 4.320 0.010 0.000 0.217 49 A C 2.037 179.654 177.584 0.056 0.000 1.191 49 A CA 1.129 53.213 52.037 0.077 0.000 0.623 49 A CB -0.921 18.148 19.000 0.114 0.000 0.826 49 A HN 0.280 nan 8.150 nan 0.000 0.444 50 L N -0.171 121.105 121.223 0.088 0.000 2.046 50 L HA -0.130 4.217 4.340 0.010 0.000 0.208 50 L C 2.266 179.078 176.870 -0.098 0.000 1.077 50 L CA 2.163 57.006 54.840 0.006 0.000 0.747 50 L CB -0.584 41.525 42.059 0.083 0.000 0.896 50 L HN 0.373 nan 8.230 nan 0.000 0.432 51 K N -0.423 119.956 120.400 -0.035 0.000 2.103 51 K HA -0.170 4.156 4.320 0.010 0.000 0.207 51 K C 1.933 178.480 176.600 -0.088 0.000 1.048 51 K CA 1.841 58.086 56.287 -0.072 0.000 0.930 51 K CB -0.254 32.256 32.500 0.017 0.000 0.716 51 K HN 0.396 nan 8.250 nan 0.000 0.444 52 K N 0.851 121.218 120.400 -0.056 0.000 2.404 52 K HA 0.044 4.371 4.320 0.010 0.000 0.194 52 K C 1.634 178.186 176.600 -0.080 0.000 1.023 52 K CA 0.875 57.127 56.287 -0.057 0.000 1.094 52 K CB -0.273 32.212 32.500 -0.025 0.000 0.841 52 K HN 0.313 nan 8.250 nan 0.000 0.523 53 S N -0.674 114.958 115.700 -0.113 0.000 2.399 53 S HA 0.103 4.580 4.470 0.010 0.000 0.231 53 S C 2.132 176.630 174.600 -0.169 0.000 1.022 53 S CA 1.216 59.334 58.200 -0.136 0.000 0.983 53 S CB -0.579 62.503 63.200 -0.198 0.000 0.803 53 S HN 1.667 nan 8.310 nan 0.000 0.480 54 G N 0.816 109.495 108.800 -0.201 0.000 2.155 54 G HA2 -0.249 3.717 3.960 0.010 0.000 0.257 54 G HA3 -0.249 3.717 3.960 0.010 0.000 0.257 54 G C -0.043 174.703 174.900 -0.257 0.000 0.983 54 G CA 0.513 45.497 45.100 -0.195 0.000 0.676 54 G HN 0.587 nan 8.290 nan 0.000 0.528 55 L N 0.454 121.446 121.223 -0.385 0.000 2.418 55 L HA 0.553 4.900 4.340 0.010 0.000 0.265 55 L C 0.703 177.201 176.870 -0.620 0.000 1.143 55 L CA -0.208 54.324 54.840 -0.513 0.000 0.809 55 L CB 1.302 42.904 42.059 -0.762 0.000 1.124 55 L HN 0.089 nan 8.230 nan 0.000 0.456 56 T N 0.579 114.842 114.554 -0.485 0.000 2.779 56 T HA 0.226 4.582 4.350 0.010 0.000 0.280 56 T C -0.428 174.096 174.700 -0.294 0.000 0.987 56 T CA -0.259 61.618 62.100 -0.371 0.000 0.966 56 T CB 0.507 69.269 68.868 -0.177 0.000 0.933 56 T HN 0.390 nan 8.240 nan 0.000 0.442 57 W N 4.516 125.751 121.300 -0.108 0.000 1.319 57 W HA 0.150 4.820 4.660 0.018 0.000 0.506 57 W C 0.473 176.963 176.519 -0.047 0.000 0.626 57 W CA -1.120 56.168 57.345 -0.094 0.000 2.268 57 W CB -0.309 29.079 29.460 -0.119 0.000 1.536 57 W HN 0.693 nan 8.180 nan 0.000 0.199 58 D N -1.192 119.323 120.400 0.192 0.000 2.478 58 D HA 0.027 4.674 4.640 0.010 0.000 0.269 58 D C 1.129 177.516 176.300 0.144 0.000 1.232 58 D CA -0.294 53.781 54.000 0.125 0.000 1.059 58 D CB 0.428 41.269 40.800 0.068 0.000 1.104 58 D HN 0.198 nan 8.370 nan 0.000 0.566 59 Q N -0.662 119.198 119.800 0.099 0.000 2.084 59 Q HA -0.122 4.225 4.340 0.010 0.000 0.202 59 Q C 2.112 178.177 176.000 0.109 0.000 0.978 59 Q CA 2.210 58.069 55.803 0.093 0.000 0.844 59 Q CB -0.354 28.422 28.738 0.064 0.000 0.898 59 Q HN 0.626 nan 8.270 nan 0.000 0.426 60 A N 1.127 124.007 122.820 0.100 0.000 1.877 60 A HA -0.230 4.096 4.320 0.010 0.000 0.216 60 A C 1.708 179.380 177.584 0.148 0.000 1.186 60 A CA 1.783 53.882 52.037 0.102 0.000 0.620 60 A CB -0.463 18.582 19.000 0.076 0.000 0.822 60 A HN 0.285 nan 8.150 nan 0.000 0.443 61 D N -0.248 120.263 120.400 0.185 0.000 2.149 61 D HA -0.057 4.589 4.640 0.010 0.000 0.201 61 D C 1.950 178.508 176.300 0.430 0.000 0.972 61 D CA 0.870 55.041 54.000 0.285 0.000 0.835 61 D CB -0.127 40.813 40.800 0.234 0.000 0.966 61 D HN 0.412 nan 8.370 nan 0.000 0.476 62 L N 0.861 122.297 121.223 0.355 0.000 2.131 62 L HA -0.157 4.189 4.340 0.010 0.000 0.210 62 L C 2.437 179.424 176.870 0.196 0.000 1.092 62 L CA 1.036 55.996 54.840 0.199 0.000 0.759 62 L CB -0.103 42.001 42.059 0.075 0.000 0.903 62 L HN -0.069 nan 8.230 nan 0.000 0.435 63 K N -0.502 120.000 120.400 0.170 0.000 2.057 63 K HA -0.207 4.120 4.320 0.010 0.000 0.207 63 K C 2.151 178.840 176.600 0.148 0.000 1.049 63 K CA 1.342 57.708 56.287 0.131 0.000 0.931 63 K CB -0.076 32.486 32.500 0.104 0.000 0.714 63 K HN 0.384 nan 8.250 nan 0.000 0.440 64 Q N -0.281 119.635 119.800 0.194 0.000 2.079 64 Q HA -0.183 4.163 4.340 0.010 0.000 0.200 64 Q C 1.880 178.026 176.000 0.244 0.000 0.974 64 Q CA 1.237 57.156 55.803 0.193 0.000 0.840 64 Q CB -0.160 28.703 28.738 0.208 0.000 0.898 64 Q HN 0.528 nan 8.270 nan 0.000 0.430 65 W N 1.492 122.860 121.300 0.113 0.000 2.333 65 W HA -0.221 4.445 4.660 0.011 0.000 0.316 65 W C 1.446 177.979 176.519 0.024 0.000 1.215 65 W CA 1.192 58.585 57.345 0.080 0.000 1.278 65 W CB -0.202 29.228 29.460 -0.051 0.000 1.154 65 W HN 0.129 nan 8.180 nan 0.000 0.486 66 L N 1.094 122.303 121.223 -0.023 0.000 2.191 66 L HA -0.156 4.190 4.340 0.010 0.000 0.212 66 L C 2.787 179.607 176.870 -0.083 0.000 1.103 66 L CA 1.145 55.903 54.840 -0.137 0.000 0.769 66 L CB -1.210 40.839 42.059 -0.016 0.000 0.908 66 L HN 0.002 nan 8.230 nan 0.000 0.438 67 A N -1.172 121.635 122.820 -0.021 0.000 1.968 67 A HA -0.122 4.204 4.320 0.010 0.000 0.217 67 A C 0.723 178.280 177.584 -0.046 0.000 1.169 67 A CA 1.288 53.316 52.037 -0.014 0.000 0.638 67 A CB 0.032 19.046 19.000 0.023 0.000 0.812 67 A HN 0.368 nan 8.150 nan 0.000 0.446 68 D N -2.832 117.531 120.400 -0.062 0.000 2.491 68 D HA 0.225 4.872 4.640 0.010 0.000 0.232 68 D C -2.514 173.725 176.300 -0.102 0.000 1.334 68 D CA -1.118 52.837 54.000 -0.075 0.000 0.909 68 D CB 0.914 41.704 40.800 -0.017 0.000 1.513 68 D HN -0.110 nan 8.370 nan 0.000 0.514 69 P HA -0.166 nan 4.420 nan 0.000 0.215 69 P C 1.478 178.733 177.300 -0.075 0.000 1.157 69 P CA 2.311 65.106 63.100 -0.509 0.000 0.874 69 P CB 0.316 31.463 31.700 -0.922 0.000 0.790 70 K N 0.661 121.036 120.400 -0.042 0.000 2.147 70 K HA -0.178 4.148 4.320 0.010 0.000 0.205 70 K C 2.048 178.699 176.600 0.084 0.000 1.049 70 K CA 2.202 58.519 56.287 0.051 0.000 0.936 70 K CB -1.497 31.016 32.500 0.022 0.000 0.722 70 K HN 0.232 nan 8.250 nan 0.000 0.446 71 K N 0.119 120.557 120.400 0.063 0.000 2.062 71 K HA -0.141 4.185 4.320 0.010 0.000 0.205 71 K C 2.364 179.042 176.600 0.129 0.000 1.051 71 K CA 1.625 57.959 56.287 0.078 0.000 0.941 71 K CB -0.005 32.528 32.500 0.055 0.000 0.719 71 K HN 0.226 nan 8.250 nan 0.000 0.440 72 K N 0.170 120.685 120.400 0.193 0.000 2.026 72 K HA -0.023 4.303 4.320 0.010 0.000 0.208 72 K C -0.251 176.525 176.600 0.293 0.000 1.048 72 K CA 1.229 57.686 56.287 0.284 0.000 0.929 72 K CB 0.331 33.117 32.500 0.478 0.000 0.713 72 K HN 0.023 nan 8.250 nan 0.000 0.439 73 V N 2.866 123.001 119.914 0.367 0.000 2.380 73 V HA 0.307 4.433 4.120 0.010 0.000 0.268 73 V C -2.626 173.610 176.094 0.237 0.000 1.008 73 V CA -1.944 60.535 62.300 0.298 0.000 0.823 73 V CB 1.053 33.108 31.823 0.387 0.000 1.053 73 V HN 0.085 nan 8.190 nan 0.000 0.446 74 P HA 0.260 nan 4.420 nan 0.000 0.263 74 P C 1.104 178.476 177.300 0.119 0.000 1.195 74 P CA 1.436 64.607 63.100 0.117 0.000 0.762 74 P CB 0.685 32.435 31.700 0.083 0.000 0.799 75 G N 1.325 110.195 108.800 0.118 0.000 2.195 75 G HA2 -0.225 3.742 3.960 0.010 0.000 0.224 75 G HA3 -0.225 3.742 3.960 0.010 0.000 0.224 75 G C 0.488 175.480 174.900 0.153 0.000 0.990 75 G CA 0.131 45.300 45.100 0.114 0.000 0.639 75 G HN 0.789 nan 8.290 nan 0.000 0.514 76 T N 0.561 115.243 114.554 0.213 0.000 2.900 76 T HA 0.429 4.785 4.350 0.010 0.000 0.307 76 T C 1.668 176.508 174.700 0.234 0.000 1.065 76 T CA 1.032 63.305 62.100 0.289 0.000 1.105 76 T CB 0.534 69.695 68.868 0.488 0.000 0.979 76 T HN 0.616 nan 8.240 nan 0.000 0.544 77 K N 3.406 123.959 120.400 0.256 0.000 2.417 77 K HA 0.213 4.539 4.320 0.010 0.000 0.196 77 K C 0.804 177.522 176.600 0.196 0.000 1.023 77 K CA -0.207 56.197 56.287 0.194 0.000 1.122 77 K CB -0.051 32.550 32.500 0.169 0.000 0.850 77 K HN 0.579 nan 8.250 nan 0.000 0.521 78 M N 2.502 122.254 119.600 0.254 0.000 2.193 78 M HA 0.111 4.597 4.480 0.010 0.000 0.342 78 M C -1.110 175.258 176.300 0.115 0.000 1.413 78 M CA -0.405 55.013 55.300 0.196 0.000 1.191 78 M CB 0.910 33.672 32.600 0.271 0.000 1.633 78 M HN -0.127 nan 8.290 nan 0.000 0.458 79 V N 7.491 127.468 119.914 0.105 0.000 2.267 79 V HA 0.377 4.503 4.120 0.010 0.000 0.254 79 V C -0.792 175.395 176.094 0.155 0.000 1.144 79 V CA -0.162 62.191 62.300 0.088 0.000 0.992 79 V CB -0.804 31.057 31.823 0.063 0.000 1.199 79 V HN 0.763 nan 8.190 nan 0.000 0.493 80 F N 5.801 125.701 119.950 -0.084 0.000 2.635 80 F HA 0.692 5.217 4.527 -0.004 0.000 0.314 80 F C -2.651 173.074 175.800 -0.126 0.000 1.119 80 F CA -2.045 55.893 58.000 -0.102 0.000 1.000 80 F CB 2.170 41.100 39.000 -0.116 0.000 1.278 80 F HN 0.291 nan 8.300 nan 0.000 0.446 81 P HA 0.337 nan 4.420 nan 0.000 0.271 81 P C -0.138 176.932 177.300 -0.383 0.000 1.218 81 P CA -0.176 62.647 63.100 -0.461 0.000 0.780 81 P CB 0.687 32.095 31.700 -0.487 0.000 0.901 82 G N 1.273 109.949 108.800 -0.206 0.000 2.606 82 G HA2 0.395 4.361 3.960 0.010 0.000 0.252 82 G HA3 0.395 4.361 3.960 0.010 0.000 0.252 82 G C -0.453 174.384 174.900 -0.105 0.000 1.206 82 G CA -0.708 44.315 45.100 -0.129 0.000 0.861 82 G HN 0.467 nan 8.290 nan 0.000 0.561 83 I N 1.147 121.694 120.570 -0.039 0.000 2.304 83 I HA 0.269 4.445 4.170 0.010 0.000 0.291 83 I C 1.575 177.682 176.117 -0.016 0.000 1.018 83 I CA -0.154 61.137 61.300 -0.015 0.000 1.260 83 I CB 1.544 39.564 38.000 0.034 0.000 1.390 83 I HN 0.653 nan 8.210 nan 0.000 0.475 84 S N 3.948 119.633 115.700 -0.025 0.000 2.561 84 S HA -0.066 4.410 4.470 0.010 0.000 0.225 84 S C 0.906 175.504 174.600 -0.004 0.000 0.977 84 S CA 0.469 58.659 58.200 -0.017 0.000 0.926 84 S CB -0.110 63.075 63.200 -0.026 0.000 0.769 84 S HN 0.658 nan 8.310 nan 0.000 0.533 85 D N 1.295 121.696 120.400 0.002 0.000 2.428 85 D HA 0.327 4.974 4.640 0.010 0.000 0.221 85 D C -1.882 174.429 176.300 0.018 0.000 1.123 85 D CA -2.344 51.661 54.000 0.009 0.000 0.869 85 D CB 1.545 42.350 40.800 0.009 0.000 1.032 85 D HN -0.027 nan 8.370 nan 0.000 0.506 86 P HA -0.173 nan 4.420 nan 0.000 0.217 86 P C 1.280 178.597 177.300 0.030 0.000 1.148 86 P CA 1.085 64.200 63.100 0.026 0.000 0.828 86 P CB 0.355 32.069 31.700 0.024 0.000 0.783 87 K N 0.362 120.777 120.400 0.025 0.000 2.025 87 K HA -0.166 4.160 4.320 0.010 0.000 0.207 87 K C 2.211 178.831 176.600 0.033 0.000 1.049 87 K CA 1.467 57.770 56.287 0.026 0.000 0.933 87 K CB -0.266 32.247 32.500 0.020 0.000 0.714 87 K HN -0.093 nan 8.250 nan 0.000 0.438 88 K N 0.327 120.746 120.400 0.032 0.000 2.063 88 K HA -0.122 4.204 4.320 0.010 0.000 0.208 88 K C 1.911 178.544 176.600 0.055 0.000 1.048 88 K CA 1.326 57.637 56.287 0.040 0.000 0.928 88 K CB 0.023 32.545 32.500 0.036 0.000 0.713 88 K HN -0.008 nan 8.250 nan 0.000 0.442 89 V N 1.618 121.563 119.914 0.052 0.000 2.343 89 V HA -0.265 3.861 4.120 0.010 0.000 0.247 89 V C 1.649 177.783 176.094 0.068 0.000 1.051 89 V CA 2.051 64.387 62.300 0.061 0.000 1.036 89 V CB -0.431 31.424 31.823 0.053 0.000 0.654 89 V HN 0.376 nan 8.190 nan 0.000 0.451 90 D N -0.189 120.245 120.400 0.057 0.000 2.117 90 D HA -0.137 4.509 4.640 0.010 0.000 0.198 90 D C 1.943 178.281 176.300 0.063 0.000 0.982 90 D CA 1.237 55.270 54.000 0.056 0.000 0.828 90 D CB -0.308 40.518 40.800 0.044 0.000 0.967 90 D HN 0.413 nan 8.370 nan 0.000 0.464 91 D N 0.249 120.686 120.400 0.062 0.000 2.097 91 D HA -0.078 4.568 4.640 0.010 0.000 0.195 91 D C 2.302 178.668 176.300 0.110 0.000 0.989 91 D CA 0.392 54.434 54.000 0.069 0.000 0.827 91 D CB -0.264 40.567 40.800 0.051 0.000 0.966 91 D HN 0.259 nan 8.370 nan 0.000 0.456 92 I N 0.707 121.353 120.570 0.126 0.000 2.226 92 I HA -0.234 3.942 4.170 0.010 0.000 0.245 92 I C 2.339 178.575 176.117 0.198 0.000 1.100 92 I CA 0.733 62.156 61.300 0.205 0.000 1.374 92 I CB -0.104 38.021 38.000 0.208 0.000 1.057 92 I HN -0.038 nan 8.210 nan 0.000 0.413 93 I N 0.549 121.194 120.570 0.124 0.000 2.361 93 I HA -0.279 3.898 4.170 0.010 0.000 0.251 93 I C 2.711 178.866 176.117 0.063 0.000 1.133 93 I CA 1.217 62.568 61.300 0.085 0.000 1.413 93 I CB -0.388 37.653 38.000 0.068 0.000 1.073 93 I HN 0.190 nan 8.210 nan 0.000 0.424 94 A N 0.055 122.921 122.820 0.076 0.000 1.930 94 A HA -0.267 4.059 4.320 0.010 0.000 0.217 94 A C 2.267 179.883 177.584 0.054 0.000 1.175 94 A CA 1.354 53.423 52.037 0.052 0.000 0.627 94 A CB -0.883 18.151 19.000 0.056 0.000 0.815 94 A HN 0.513 nan 8.150 nan 0.000 0.443 95 Y N 0.738 121.015 120.300 -0.039 0.000 2.181 95 Y HA -0.134 4.430 4.550 0.022 0.000 0.288 95 Y C 1.887 177.699 175.900 -0.147 0.000 1.146 95 Y CA 1.584 59.626 58.100 -0.096 0.000 1.164 95 Y CB -0.386 38.023 38.460 -0.084 0.000 0.982 95 Y HN 0.210 nan 8.280 nan 0.000 0.515 96 L N 0.083 121.201 121.223 -0.175 0.000 2.083 96 L HA -0.252 4.094 4.340 0.010 0.000 0.209 96 L C 2.413 179.145 176.870 -0.230 0.000 1.083 96 L CA 1.681 56.379 54.840 -0.236 0.000 0.752 96 L CB -0.585 41.459 42.059 -0.025 0.000 0.899 96 L HN 0.166 nan 8.230 nan 0.000 0.433 97 K N -0.231 120.083 120.400 -0.142 0.000 2.147 97 K HA -0.155 4.171 4.320 0.010 0.000 0.205 97 K C 1.960 178.461 176.600 -0.165 0.000 1.049 97 K CA 1.847 58.068 56.287 -0.110 0.000 0.936 97 K CB -0.294 32.173 32.500 -0.055 0.000 0.722 97 K HN 0.456 nan 8.250 nan 0.000 0.446 98 T N -0.859 113.551 114.554 -0.240 0.000 3.163 98 T HA 0.019 4.376 4.350 0.010 0.000 0.260 98 T C 0.585 175.072 174.700 -0.355 0.000 1.156 98 T CA 0.387 62.333 62.100 -0.257 0.000 1.072 98 T CB 0.078 68.802 68.868 -0.240 0.000 0.937 98 T HN -0.014 nan 8.240 nan 0.000 0.528 99 K N 0.000 120.143 120.400 -0.428 0.000 2.780 99 K HA 0.000 4.326 4.320 0.010 0.000 0.191 99 K CA 0.000 56.010 56.287 -0.461 0.000 0.838 99 K CB 0.000 31.936 32.500 -0.941 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543