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 2w2w_1_F DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMEE DNPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ GDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITW 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.511 176.600 -0.149 0.000 0.988 7 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 7 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 8 Q N 2.047 121.719 119.800 -0.212 0.000 2.271 8 Q HA 0.652 4.992 4.340 -0.000 0.000 0.258 8 Q C -0.548 175.216 176.000 -0.393 0.000 0.936 8 Q CA -0.222 55.351 55.803 -0.384 0.000 0.909 8 Q CB 1.267 29.689 28.738 -0.527 0.000 1.253 8 Q HN 0.796 nan 8.270 nan 0.000 0.440 9 Q N 2.380 121.924 119.800 -0.427 0.000 2.616 9 Q HA 0.566 4.906 4.340 -0.000 0.000 0.254 9 Q C -1.779 174.160 176.000 -0.102 0.000 0.975 9 Q CA 0.038 55.693 55.803 -0.246 0.000 0.976 9 Q CB 0.664 29.334 28.738 -0.114 0.000 1.594 9 Q HN 0.844 nan 8.270 nan 0.000 0.425 10 G N 2.008 110.828 108.800 0.034 0.000 2.427 10 G HA2 0.381 4.341 3.960 -0.000 0.000 0.306 10 G HA3 0.381 4.341 3.960 -0.000 0.000 0.306 10 G C -1.567 173.419 174.900 0.144 0.000 1.280 10 G CA -0.139 45.055 45.100 0.158 0.000 0.837 10 G HN 0.810 nan 8.290 nan 0.000 0.482 11 E N -0.625 119.694 120.200 0.199 0.000 2.343 11 E HA 0.665 5.015 4.350 -0.000 0.000 0.269 11 E C -0.683 175.928 176.600 0.018 0.000 1.047 11 E CA -0.514 55.959 56.400 0.122 0.000 0.874 11 E CB 1.262 31.017 29.700 0.092 0.000 1.033 11 E HN 0.443 nan 8.360 nan 0.000 0.409 12 L N 2.359 123.542 121.223 -0.066 0.000 2.409 12 L HA 0.426 4.766 4.340 -0.000 0.000 0.255 12 L C -1.098 175.716 176.870 -0.093 0.000 1.027 12 L CA -1.313 53.441 54.840 -0.144 0.000 0.834 12 L CB 1.735 43.623 42.059 -0.284 0.000 1.426 12 L HN 0.689 nan 8.230 nan 0.000 0.411 13 Y N 1.050 121.398 120.300 0.079 0.000 2.310 13 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 13 Y C 0.219 176.270 175.900 0.252 0.000 1.151 13 Y CA -0.274 57.929 58.100 0.172 0.000 1.195 13 Y CB 1.635 40.060 38.460 -0.058 0.000 1.210 13 Y HN 0.297 nan 8.280 nan 0.000 0.483 14 M N 2.832 122.708 119.600 0.461 0.000 2.530 14 M HA 0.188 4.668 4.480 -0.000 0.000 0.307 14 M C -1.267 175.180 176.300 0.245 0.000 1.161 14 M CA -0.545 54.807 55.300 0.087 0.000 0.903 14 M CB 2.482 34.729 32.600 -0.589 0.000 1.711 14 M HN 0.713 nan 8.290 nan 0.000 0.451 15 W N 3.881 124.980 121.300 -0.335 0.000 2.342 15 W HA 0.222 4.882 4.660 -0.001 0.000 0.310 15 W C -1.039 175.212 176.519 -0.447 0.000 1.128 15 W CA -0.235 56.689 57.345 -0.701 0.000 1.322 15 W CB 0.781 29.643 29.460 -0.996 0.000 1.251 15 W HN 0.565 nan 8.180 nan 0.000 0.439 16 D N 3.691 123.572 120.400 -0.865 0.000 2.380 16 D HA 0.034 4.674 4.640 -0.000 0.000 0.230 16 D C 1.283 176.899 176.300 -1.141 0.000 1.154 16 D CA 0.010 53.559 54.000 -0.751 0.000 0.859 16 D CB 1.231 41.775 40.800 -0.427 0.000 1.045 16 D HN 0.331 nan 8.370 nan 0.000 0.495 17 S N 2.764 117.946 115.700 -0.863 0.000 2.595 17 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 17 S C 1.512 175.861 174.600 -0.418 0.000 0.974 17 S CA 0.056 57.866 58.200 -0.650 0.000 0.942 17 S CB 0.009 63.038 63.200 -0.285 0.000 0.766 17 S HN 0.436 nan 8.310 nan 0.000 0.536 18 I N 2.756 123.088 120.570 -0.396 0.000 2.731 18 I HA 0.088 4.257 4.170 -0.000 0.000 0.235 18 I C 1.478 177.442 176.117 -0.256 0.000 1.064 18 I CA 0.469 61.618 61.300 -0.253 0.000 1.439 18 I CB -0.713 37.179 38.000 -0.180 0.000 1.255 18 I HN 0.108 nan 8.210 nan 0.000 0.446 19 D N 1.349 121.584 120.400 -0.275 0.000 2.392 19 D HA -0.089 4.550 4.640 -0.000 0.000 0.228 19 D C 0.318 176.445 176.300 -0.288 0.000 1.003 19 D CA 0.289 54.155 54.000 -0.222 0.000 0.917 19 D CB -0.177 40.521 40.800 -0.170 0.000 0.890 19 D HN 0.345 nan 8.370 nan 0.000 0.532 20 Q N -1.376 118.128 119.800 -0.492 0.000 2.435 20 Q HA -0.216 4.124 4.340 -0.000 0.000 0.312 20 Q C 0.178 175.891 176.000 -0.478 0.000 1.333 20 Q CA 1.334 56.786 55.803 -0.585 0.000 0.883 20 Q CB -2.383 26.270 28.738 -0.142 0.000 1.170 20 Q HN 0.574 nan 8.270 nan 0.000 0.443 21 K N -0.585 119.412 120.400 -0.672 0.000 2.512 21 K HA 0.636 4.956 4.320 -0.000 0.000 0.263 21 K C -1.104 175.411 176.600 -0.142 0.000 0.966 21 K CA -0.578 55.600 56.287 -0.181 0.000 0.851 21 K CB 0.846 33.323 32.500 -0.037 0.000 1.395 21 K HN 0.202 nan 8.250 nan 0.000 0.440 22 W N 1.728 123.176 121.300 0.246 0.000 2.316 22 W HA 0.512 5.172 4.660 -0.001 0.000 0.321 22 W C 0.661 177.329 176.519 0.248 0.000 1.203 22 W CA 0.123 57.636 57.345 0.279 0.000 1.214 22 W CB 1.957 31.546 29.460 0.215 0.000 1.169 22 W HN 0.779 nan 8.180 nan 0.000 0.561 23 T N 0.260 115.152 114.554 0.564 0.000 2.907 23 T HA 0.595 4.944 4.350 -0.000 0.000 0.292 23 T C -0.588 174.446 174.700 0.556 0.000 1.043 23 T CA -1.340 61.034 62.100 0.456 0.000 1.003 23 T CB 1.582 70.663 68.868 0.355 0.000 1.084 23 T HN 0.331 nan 8.240 nan 0.000 0.483 24 R N 1.722 122.381 120.500 0.265 0.000 2.221 24 R HA 0.412 4.752 4.340 -0.000 0.000 0.327 24 R C -0.196 176.147 176.300 0.071 0.000 1.033 24 R CA -0.513 55.670 56.100 0.138 0.000 0.887 24 R CB 0.399 30.691 30.300 -0.014 0.000 1.057 24 R HN 0.678 nan 8.270 nan 0.000 0.455 25 H N 2.395 121.524 119.070 0.098 0.000 2.637 25 H HA 0.153 4.710 4.556 0.001 0.000 0.363 25 H C -1.081 174.362 175.328 0.191 0.000 1.131 25 H CA -0.913 55.245 56.048 0.184 0.000 1.183 25 H CB 2.251 32.174 29.762 0.269 0.000 1.637 25 H HN 0.417 nan 8.280 nan 0.000 0.531 26 F N 2.874 122.951 119.950 0.212 0.000 2.420 26 F HA 0.329 4.857 4.527 0.002 0.000 0.352 26 F C -0.569 175.359 175.800 0.214 0.000 1.108 26 F CA -0.478 57.624 58.000 0.171 0.000 1.162 26 F CB 0.267 39.336 39.000 0.115 0.000 1.118 26 F HN 0.438 nan 8.300 nan 0.000 0.510 27 C N 4.569 123.535 119.300 -0.557 0.000 2.707 27 C HA 0.981 5.440 4.460 -0.000 0.000 0.313 27 C C -0.166 174.613 174.990 -0.351 0.000 1.209 27 C CA -0.731 58.116 59.018 -0.286 0.000 1.635 27 C CB 0.713 28.370 27.740 -0.139 0.000 2.206 27 C HN 1.099 nan 8.230 nan 0.000 0.485 28 A N 1.300 124.076 122.820 -0.073 0.000 2.572 28 A HA 0.896 5.216 4.320 -0.000 0.000 0.295 28 A C -1.493 176.126 177.584 0.059 0.000 1.072 28 A CA -0.376 51.647 52.037 -0.023 0.000 0.691 28 A CB 0.905 19.903 19.000 -0.003 0.000 1.291 28 A HN 0.804 nan 8.150 nan 0.000 0.404 29 I N 1.365 121.944 120.570 0.015 0.000 2.410 29 I HA 0.592 4.762 4.170 -0.000 0.000 0.286 29 I C 0.177 176.292 176.117 -0.003 0.000 1.009 29 I CA -0.310 60.999 61.300 0.015 0.000 1.111 29 I CB 1.762 39.750 38.000 -0.021 0.000 1.262 29 I HN 0.804 nan 8.210 nan 0.000 0.443 30 A N 4.270 127.102 122.820 0.020 0.000 2.393 30 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 30 A C -0.264 177.332 177.584 0.021 0.000 1.050 30 A CA -0.304 51.742 52.037 0.016 0.000 0.724 30 A CB 1.215 20.232 19.000 0.028 0.000 1.248 30 A HN 0.819 nan 8.150 nan 0.000 0.424 31 D N 0.562 120.970 120.400 0.013 0.000 3.927 31 D HA -0.274 4.366 4.640 -0.000 0.000 0.142 31 D C 0.896 177.208 176.300 0.020 0.000 0.830 31 D CA 3.095 57.105 54.000 0.017 0.000 1.091 31 D CB -0.844 39.972 40.800 0.026 0.000 0.495 31 D HN 1.448 nan 8.370 nan 0.000 0.489 32 A N -0.232 122.610 122.820 0.036 0.000 2.676 32 A HA 0.608 4.928 4.320 -0.000 0.000 0.297 32 A C 0.194 177.819 177.584 0.068 0.000 1.132 32 A CA 0.880 52.945 52.037 0.046 0.000 0.972 32 A CB -0.057 18.974 19.000 0.052 0.000 1.197 32 A HN 0.581 nan 8.150 nan 0.000 0.524 33 K N 0.186 120.625 120.400 0.065 0.000 2.324 33 K HA 0.777 5.096 4.320 -0.000 0.000 0.253 33 K C -1.129 175.526 176.600 0.092 0.000 0.932 33 K CA -0.469 55.872 56.287 0.089 0.000 0.799 33 K CB 1.434 33.983 32.500 0.082 0.000 1.154 33 K HN 0.499 nan 8.250 nan 0.000 0.425 34 L N 2.674 123.969 121.223 0.120 0.000 2.305 34 L HA 0.569 4.908 4.340 -0.000 0.000 0.284 34 L C 0.013 176.997 176.870 0.190 0.000 1.013 34 L CA -0.624 54.291 54.840 0.126 0.000 0.819 34 L CB 1.797 43.907 42.059 0.084 0.000 1.227 34 L HN 0.952 nan 8.230 nan 0.000 0.417 35 S N 4.008 119.812 115.700 0.172 0.000 2.509 35 S HA 0.735 5.204 4.470 -0.000 0.000 0.297 35 S C -0.717 174.048 174.600 0.275 0.000 1.118 35 S CA -0.659 57.653 58.200 0.186 0.000 1.074 35 S CB 1.617 64.880 63.200 0.106 0.000 1.038 35 S HN 0.489 nan 8.310 nan 0.000 0.498 36 F N 0.038 120.058 119.950 0.117 0.000 2.569 36 F HA 0.801 5.328 4.527 -0.001 0.000 0.312 36 F C -0.070 175.859 175.800 0.214 0.000 1.109 36 F CA -0.936 57.159 58.000 0.159 0.000 0.919 36 F CB 1.174 40.273 39.000 0.165 0.000 1.211 36 F HN 0.738 nan 8.300 nan 0.000 0.446 37 S N 1.271 117.160 115.700 0.315 0.000 2.671 37 S HA 0.406 4.875 4.470 -0.000 0.000 0.272 37 S C -0.450 174.302 174.600 0.254 0.000 1.174 37 S CA -0.787 57.533 58.200 0.200 0.000 1.004 37 S CB 0.889 64.229 63.200 0.233 0.000 1.077 37 S HN 0.704 nan 8.310 nan 0.000 0.553 38 D N 0.707 121.171 120.400 0.106 0.000 2.377 38 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 38 D C -0.372 175.851 176.300 -0.129 0.000 1.196 38 D CA -0.054 53.971 54.000 0.042 0.000 0.962 38 D CB 0.302 41.111 40.800 0.015 0.000 1.127 38 D HN 0.642 nan 8.370 nan 0.000 0.471 39 D N 1.111 121.364 120.400 -0.245 0.000 2.536 39 D HA -0.096 4.544 4.640 -0.000 0.000 0.260 39 D C 1.413 177.632 176.300 -0.135 0.000 1.270 39 D CA 0.085 53.899 54.000 -0.309 0.000 0.934 39 D CB -0.045 40.661 40.800 -0.158 0.000 1.129 39 D HN 0.379 nan 8.370 nan 0.000 0.533 40 I N 0.705 121.211 120.570 -0.107 0.000 3.334 40 I HA -0.051 4.119 4.170 -0.000 0.000 0.282 40 I C 1.076 177.184 176.117 -0.015 0.000 1.313 40 I CA 0.656 61.939 61.300 -0.029 0.000 1.396 40 I CB 0.039 38.047 38.000 0.013 0.000 1.054 40 I HN 0.224 nan 8.210 nan 0.000 0.495 41 E N 0.767 120.956 120.200 -0.018 0.000 2.250 41 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 41 E C 1.503 178.103 176.600 0.000 0.000 0.986 41 E CA 0.272 56.675 56.400 0.005 0.000 0.849 41 E CB 0.143 29.858 29.700 0.026 0.000 0.797 41 E HN 0.626 nan 8.360 nan 0.000 0.482 42 Q N 0.229 120.022 119.800 -0.012 0.000 2.373 42 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 42 Q C -0.513 175.483 176.000 -0.008 0.000 0.942 42 Q CA 0.364 56.162 55.803 -0.009 0.000 0.953 42 Q CB 0.717 29.447 28.738 -0.014 0.000 1.022 42 Q HN -0.010 nan 8.270 nan 0.000 0.502 43 T N 0.226 114.775 114.554 -0.008 0.000 3.805 43 T HA -0.042 4.308 4.350 -0.000 0.000 0.159 43 T C -0.799 173.898 174.700 -0.006 0.000 0.495 43 T CA -0.550 61.548 62.100 -0.004 0.000 0.893 43 T CB -0.768 68.100 68.868 0.001 0.000 1.405 43 T HN 0.174 nan 8.240 nan 0.000 0.523 44 M N 0.628 120.222 119.600 -0.010 0.000 2.265 44 M HA 0.098 4.578 4.480 -0.000 0.000 0.535 44 M C 0.338 176.632 176.300 -0.010 0.000 1.147 44 M CA 2.330 57.623 55.300 -0.012 0.000 0.560 44 M CB -2.233 30.358 32.600 -0.015 0.000 1.875 44 M HN 1.279 nan 8.290 nan 0.000 0.584 45 E N 0.745 120.939 120.200 -0.011 0.000 2.431 45 E HA 0.598 4.948 4.350 -0.000 0.000 0.287 45 E C -0.068 176.526 176.600 -0.010 0.000 1.032 45 E CA 0.156 56.551 56.400 -0.009 0.000 0.839 45 E CB 0.354 30.050 29.700 -0.007 0.000 1.218 45 E HN 0.845 nan 8.360 nan 0.000 0.424 46 E N 0.133 120.327 120.200 -0.010 0.000 2.306 46 E HA 0.277 4.627 4.350 -0.000 0.000 0.277 46 E C 1.886 178.481 176.600 -0.009 0.000 0.826 46 E CA 2.970 59.364 56.400 -0.010 0.000 1.583 46 E CB -1.573 28.121 29.700 -0.009 0.000 1.089 46 E HN 2.371 nan 8.360 nan 0.000 0.580 47 D N -1.332 119.064 120.400 -0.007 0.000 4.401 47 D HA -0.153 4.487 4.640 -0.000 0.000 0.275 47 D C 1.039 177.335 176.300 -0.006 0.000 0.559 47 D CA 4.409 58.405 54.000 -0.006 0.000 1.014 47 D CB -1.741 39.056 40.800 -0.005 0.000 0.502 47 D HN 2.055 nan 8.370 nan 0.000 0.351 48 N N -0.053 118.643 118.700 -0.006 0.000 3.444 48 N HA 0.536 5.276 4.740 -0.000 0.000 0.148 48 N C -1.650 173.856 175.510 -0.006 0.000 1.071 48 N CA 0.589 53.635 53.050 -0.006 0.000 2.391 48 N CB -0.488 37.996 38.487 -0.005 0.000 1.507 48 N HN 0.918 nan 8.380 nan 0.000 0.732 49 P HA 0.518 nan 4.420 nan 0.000 0.306 49 P C 2.200 179.497 177.300 -0.005 0.000 1.301 49 P CA 0.323 63.420 63.100 -0.005 0.000 0.744 49 P CB 0.093 31.790 31.700 -0.006 0.000 1.400 50 L N -0.944 120.277 121.223 -0.004 0.000 2.362 50 L HA 0.196 4.535 4.340 -0.000 0.000 0.219 50 L C 1.410 178.279 176.870 -0.003 0.000 1.134 50 L CA 1.609 56.448 54.840 -0.002 0.000 0.807 50 L CB -1.930 40.129 42.059 -0.000 0.000 0.927 50 L HN 0.524 nan 8.230 nan 0.000 0.447 51 G N -0.044 108.754 108.800 -0.005 0.000 2.372 51 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 51 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 51 G C 0.113 175.009 174.900 -0.006 0.000 1.153 51 G CA 0.754 45.850 45.100 -0.006 0.000 0.985 51 G HN 0.707 nan 8.290 nan 0.000 0.429 52 S N 1.702 117.401 115.700 -0.003 0.000 2.595 52 S HA 0.375 4.845 4.470 -0.000 0.000 0.281 52 S C 0.344 174.949 174.600 0.008 0.000 1.117 52 S CA -0.795 57.402 58.200 -0.004 0.000 0.873 52 S CB 1.619 64.811 63.200 -0.013 0.000 1.108 52 S HN 0.697 nan 8.310 nan 0.000 0.477 53 L N 2.567 123.798 121.223 0.012 0.000 2.629 53 L HA 0.553 4.892 4.340 -0.000 0.000 0.230 53 L C -0.279 176.631 176.870 0.065 0.000 1.151 53 L CA 0.265 55.133 54.840 0.048 0.000 0.924 53 L CB 0.138 42.211 42.059 0.025 0.000 1.137 53 L HN 0.707 nan 8.230 nan 0.000 0.457 54 C N -0.061 119.238 119.300 -0.001 0.000 2.945 54 C HA 0.328 4.788 4.460 -0.000 0.000 0.216 54 C C 1.697 176.590 174.990 -0.162 0.000 1.319 54 C CA 0.011 58.993 59.018 -0.060 0.000 1.036 54 C CB -0.366 27.363 27.740 -0.017 0.000 1.871 54 C HN 0.540 nan 8.230 nan 0.000 0.660 55 R N 0.423 120.775 120.500 -0.247 0.000 2.316 55 R HA 0.514 4.854 4.340 -0.000 0.000 0.202 55 R C 0.938 176.982 176.300 -0.428 0.000 1.029 55 R CA 1.346 57.292 56.100 -0.257 0.000 1.018 55 R CB -0.231 29.979 30.300 -0.151 0.000 0.888 55 R HN 1.091 nan 8.270 nan 0.000 0.471 56 G N -1.365 106.992 108.800 -0.740 0.000 2.632 56 G HA2 0.564 4.524 3.960 -0.000 0.000 0.292 56 G HA3 0.564 4.524 3.960 -0.000 0.000 0.292 56 G C -1.597 173.107 174.900 -0.326 0.000 1.465 56 G CA -0.493 44.236 45.100 -0.619 0.000 0.824 56 G HN 0.162 nan 8.290 nan 0.000 0.509 57 I N 0.726 121.308 120.570 0.021 0.000 2.607 57 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 57 I C -0.816 175.433 176.117 0.221 0.000 1.129 57 I CA -0.692 60.686 61.300 0.129 0.000 1.042 57 I CB 2.379 40.423 38.000 0.074 0.000 1.242 57 I HN 0.185 nan 8.210 nan 0.000 0.421 58 L N 4.763 126.140 121.223 0.256 0.000 2.329 58 L HA 0.432 4.772 4.340 -0.000 0.000 0.279 58 L C -0.495 176.524 176.870 0.249 0.000 1.014 58 L CA -0.632 54.376 54.840 0.281 0.000 0.814 58 L CB 1.749 43.937 42.059 0.215 0.000 1.257 58 L HN 0.473 nan 8.230 nan 0.000 0.424 59 D N 3.115 123.688 120.400 0.288 0.000 2.411 59 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 59 D C 0.970 177.440 176.300 0.284 0.000 1.156 59 D CA -0.119 54.009 54.000 0.214 0.000 0.874 59 D CB 1.143 42.026 40.800 0.139 0.000 1.034 59 D HN 0.409 nan 8.370 nan 0.000 0.502 60 L N 3.143 124.501 121.223 0.226 0.000 2.187 60 L HA -0.162 4.177 4.340 -0.000 0.000 0.213 60 L C 1.862 178.847 176.870 0.191 0.000 1.100 60 L CA 0.484 55.461 54.840 0.228 0.000 0.765 60 L CB -0.320 41.811 42.059 0.121 0.000 0.904 60 L HN 0.366 nan 8.230 nan 0.000 0.437 61 N N -0.160 118.619 118.700 0.133 0.000 2.272 61 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 61 N C 1.949 177.500 175.510 0.068 0.000 1.014 61 N CA 1.952 55.057 53.050 0.092 0.000 0.870 61 N CB -0.228 38.300 38.487 0.067 0.000 0.975 61 N HN 0.467 nan 8.380 nan 0.000 0.433 62 T N -3.028 111.555 114.554 0.048 0.000 3.081 62 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 62 T C 0.600 175.199 174.700 -0.169 0.000 1.100 62 T CA 0.057 62.105 62.100 -0.087 0.000 1.038 62 T CB -0.058 68.694 68.868 -0.193 0.000 0.962 62 T HN 0.002 nan 8.240 nan 0.000 0.516 63 Y N 0.552 120.889 120.300 0.061 0.000 2.631 63 Y HA 0.628 5.178 4.550 0.000 0.000 0.328 63 Y C 0.395 176.336 175.900 0.067 0.000 1.118 63 Y CA -1.331 56.808 58.100 0.066 0.000 1.206 63 Y CB 1.595 40.103 38.460 0.080 0.000 1.337 63 Y HN 0.071 nan 8.280 nan 0.000 0.515 64 N N -0.839 118.027 118.700 0.276 0.000 2.321 64 N HA 0.644 5.384 4.740 -0.000 0.000 0.290 64 N C -2.051 173.542 175.510 0.138 0.000 1.212 64 N CA -0.834 52.323 53.050 0.177 0.000 0.767 64 N CB 2.408 40.986 38.487 0.153 0.000 1.494 64 N HN 0.274 nan 8.380 nan 0.000 0.479 65 V N 0.116 120.057 119.914 0.046 0.000 2.384 65 V HA 0.670 4.789 4.120 -0.000 0.000 0.287 65 V C -0.308 175.803 176.094 0.029 0.000 1.020 65 V CA -0.679 61.598 62.300 -0.039 0.000 0.850 65 V CB 0.960 32.558 31.823 -0.376 0.000 0.987 65 V HN 0.251 nan 8.190 nan 0.000 0.436 66 V N 3.672 123.690 119.914 0.173 0.000 2.715 66 V HA 0.555 4.674 4.120 -0.000 0.000 0.310 66 V C 0.050 176.394 176.094 0.416 0.000 1.054 66 V CA -0.869 61.599 62.300 0.280 0.000 0.928 66 V CB 1.980 33.920 31.823 0.195 0.000 1.007 66 V HN 0.947 nan 8.190 nan 0.000 0.437 67 K N 1.728 122.411 120.400 0.471 0.000 2.118 67 K HA 0.782 5.102 4.320 -0.000 0.000 0.254 67 K C -0.422 176.297 176.600 0.198 0.000 0.961 67 K CA -0.540 55.969 56.287 0.371 0.000 0.876 67 K CB 1.611 34.211 32.500 0.166 0.000 1.077 67 K HN 0.872 nan 8.250 nan 0.000 0.440 68 A N 5.109 128.027 122.820 0.163 0.000 2.412 68 A HA 0.335 4.655 4.320 -0.000 0.000 0.334 68 A C -2.152 175.471 177.584 0.064 0.000 1.419 68 A CA -1.645 50.448 52.037 0.092 0.000 0.930 68 A CB 0.537 19.577 19.000 0.066 0.000 1.149 68 A HN 0.592 nan 8.150 nan 0.000 0.515 69 P HA -0.266 nan 4.420 nan 0.000 0.213 69 P C 1.644 178.952 177.300 0.012 0.000 1.170 69 P CA 1.558 64.678 63.100 0.033 0.000 0.902 69 P CB 0.131 31.846 31.700 0.024 0.000 0.789 70 Q N 0.240 120.038 119.800 -0.002 0.000 2.437 70 Q HA 0.026 4.366 4.340 -0.000 0.000 0.210 70 Q C 1.021 176.990 176.000 -0.053 0.000 0.972 70 Q CA 1.538 57.325 55.803 -0.027 0.000 0.903 70 Q CB -0.974 27.749 28.738 -0.025 0.000 0.967 70 Q HN 0.224 nan 8.270 nan 0.000 0.486 71 G N 0.901 109.675 108.800 -0.042 0.000 2.615 71 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 71 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 71 G C -1.154 173.708 174.900 -0.064 0.000 1.339 71 G CA -0.122 44.936 45.100 -0.071 0.000 0.884 71 G HN 0.413 nan 8.290 nan 0.000 0.559 72 K N -0.114 120.241 120.400 -0.074 0.000 2.578 72 K HA 0.359 4.678 4.320 -0.000 0.000 0.269 72 K C 0.074 176.628 176.600 -0.077 0.000 0.941 72 K CA -0.369 55.860 56.287 -0.096 0.000 0.847 72 K CB 0.933 33.366 32.500 -0.112 0.000 1.397 72 K HN 0.913 nan 8.250 nan 0.000 0.422 73 N N 2.375 120.948 118.700 -0.211 0.000 2.699 73 N HA -0.329 4.410 4.740 -0.000 0.000 0.256 73 N C 0.165 175.701 175.510 0.044 0.000 0.993 73 N CA 1.730 54.636 53.050 -0.239 0.000 0.759 73 N CB -1.060 36.891 38.487 -0.893 0.000 0.906 73 N HN 0.966 nan 8.380 nan 0.000 0.541 74 Q N -3.355 116.431 119.800 -0.023 0.000 2.416 74 Q HA -0.262 4.077 4.340 -0.000 0.000 0.235 74 Q C -0.051 175.882 176.000 -0.111 0.000 0.773 74 Q CA 2.137 57.919 55.803 -0.036 0.000 1.286 74 Q CB -1.468 27.277 28.738 0.012 0.000 1.556 74 Q HN 0.461 nan 8.270 nan 0.000 0.650 75 K N -0.235 120.065 120.400 -0.168 0.000 2.244 75 K HA 0.651 4.971 4.320 -0.000 0.000 0.260 75 K C 0.893 177.267 176.600 -0.378 0.000 0.951 75 K CA -0.167 55.873 56.287 -0.412 0.000 0.826 75 K CB 1.676 33.667 32.500 -0.848 0.000 1.108 75 K HN 0.236 nan 8.250 nan 0.000 0.433 76 S N 1.523 116.914 115.700 -0.515 0.000 2.395 76 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 76 S C 0.020 174.179 174.600 -0.735 0.000 1.027 76 S CA 0.871 58.619 58.200 -0.752 0.000 0.965 76 S CB -0.001 62.470 63.200 -1.215 0.000 0.812 76 S HN 0.423 nan 8.310 nan 0.000 0.482 77 F N 1.181 121.081 119.950 -0.084 0.000 2.434 77 F HA 0.600 5.126 4.527 -0.001 0.000 0.355 77 F C -0.202 175.595 175.800 -0.006 0.000 1.115 77 F CA -1.294 56.700 58.000 -0.010 0.000 1.010 77 F CB 1.307 40.329 39.000 0.036 0.000 1.234 77 F HN -0.155 nan 8.300 nan 0.000 0.439 78 V N 2.718 122.742 119.914 0.183 0.000 3.007 78 V HA 0.863 4.982 4.120 -0.000 0.000 0.311 78 V C -1.409 174.858 176.094 0.288 0.000 1.120 78 V CA -1.108 61.274 62.300 0.137 0.000 0.980 78 V CB 2.176 34.011 31.823 0.020 0.000 1.033 78 V HN 0.535 nan 8.190 nan 0.000 0.429 79 F N 2.890 122.949 119.950 0.181 0.000 2.579 79 F HA 0.913 5.439 4.527 -0.001 0.000 0.324 79 F C -0.945 174.958 175.800 0.171 0.000 1.058 79 F CA -1.476 56.649 58.000 0.209 0.000 0.944 79 F CB 1.665 40.812 39.000 0.246 0.000 1.245 79 F HN 0.504 nan 8.300 nan 0.000 0.477 80 I N 2.907 123.631 120.570 0.257 0.000 2.498 80 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 80 I C -1.384 174.830 176.117 0.161 0.000 1.032 80 I CA -0.910 60.452 61.300 0.103 0.000 1.073 80 I CB 2.111 40.155 38.000 0.074 0.000 1.251 80 I HN 0.458 nan 8.210 nan 0.000 0.426 81 L N 6.729 128.003 121.223 0.084 0.000 2.288 81 L HA 0.248 4.588 4.340 -0.000 0.000 0.283 81 L C 0.291 177.245 176.870 0.139 0.000 1.072 81 L CA -0.081 54.794 54.840 0.058 0.000 0.862 81 L CB 0.210 42.152 42.059 -0.196 0.000 1.245 81 L HN 0.530 nan 8.230 nan 0.000 0.432 82 E N 4.297 124.635 120.200 0.230 0.000 2.175 82 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 82 E C -2.722 174.061 176.600 0.305 0.000 0.969 82 E CA -2.184 54.365 56.400 0.248 0.000 0.796 82 E CB 1.338 31.122 29.700 0.140 0.000 1.104 82 E HN 0.194 nan 8.360 nan 0.000 0.395 83 P HA 0.169 nan 4.420 nan 0.000 0.276 83 P C -0.034 177.237 177.300 -0.049 0.000 1.252 83 P CA -0.399 62.663 63.100 -0.063 0.000 0.802 83 P CB 0.713 32.319 31.700 -0.155 0.000 1.035 84 K N -1.184 119.144 120.400 -0.121 0.000 2.387 84 K HA 0.382 4.702 4.320 -0.000 0.000 0.198 84 K C 1.068 177.630 176.600 -0.063 0.000 1.022 84 K CA 0.822 57.073 56.287 -0.059 0.000 1.128 84 K CB -0.927 31.542 32.500 -0.052 0.000 0.853 84 K HN 0.639 nan 8.250 nan 0.000 0.523 85 Q N 0.452 120.202 119.800 -0.084 0.000 3.064 85 Q HA 0.593 4.933 4.340 -0.000 0.000 0.258 85 Q C 0.257 176.233 176.000 -0.040 0.000 0.972 85 Q CA -0.084 55.683 55.803 -0.060 0.000 0.761 85 Q CB -0.606 28.087 28.738 -0.075 0.000 1.281 85 Q HN 1.069 nan 8.270 nan 0.000 0.455 86 Q N 0.136 119.924 119.800 -0.020 0.000 2.394 86 Q HA 0.436 4.776 4.340 -0.000 0.000 0.347 86 Q C 1.131 177.128 176.000 -0.005 0.000 1.144 86 Q CA 0.980 56.780 55.803 -0.005 0.000 1.050 86 Q CB -0.507 28.231 28.738 0.000 0.000 1.188 86 Q HN 2.569 nan 8.270 nan 0.000 0.406 87 G N 0.708 109.510 108.800 0.003 0.000 3.265 87 G HA2 0.233 4.192 3.960 -0.000 0.000 0.488 87 G HA3 0.233 4.192 3.960 -0.000 0.000 0.488 87 G C 0.309 175.210 174.900 0.001 0.000 0.742 87 G CA 0.699 45.801 45.100 0.004 0.000 0.841 87 G HN 1.793 nan 8.290 nan 0.000 0.457 88 D N 4.388 124.794 120.400 0.010 0.000 3.094 88 D HA 0.628 5.268 4.640 -0.000 0.000 0.267 88 D C -1.363 174.959 176.300 0.035 0.000 1.542 88 D CA 1.292 55.303 54.000 0.018 0.000 1.157 88 D CB -0.296 40.512 40.800 0.013 0.000 1.098 88 D HN 0.755 nan 8.370 nan 0.000 0.340 89 P HA 0.554 nan 4.420 nan 0.000 0.294 89 P C -2.954 174.402 177.300 0.094 0.000 1.325 89 P CA -1.454 61.677 63.100 0.053 0.000 0.978 89 P CB 1.690 33.403 31.700 0.023 0.000 1.288 90 P HA 0.235 nan 4.420 nan 0.000 0.279 90 P C -0.914 176.353 177.300 -0.055 0.000 1.239 90 P CA -0.223 62.906 63.100 0.047 0.000 0.789 90 P CB 0.497 32.212 31.700 0.025 0.000 0.933 91 V N 3.109 122.931 119.914 -0.153 0.000 2.394 91 V HA 0.256 4.376 4.120 -0.000 0.000 0.282 91 V C 0.292 176.106 176.094 -0.466 0.000 1.031 91 V CA -0.370 61.699 62.300 -0.386 0.000 0.881 91 V CB 0.958 32.463 31.823 -0.530 0.000 0.982 91 V HN 0.497 nan 8.190 nan 0.000 0.451 92 E N 4.530 124.427 120.200 -0.504 0.000 2.129 92 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 92 E C -1.340 174.984 176.600 -0.461 0.000 0.900 92 E CA -0.249 55.934 56.400 -0.362 0.000 0.755 92 E CB 1.648 31.259 29.700 -0.148 0.000 1.117 92 E HN 0.528 nan 8.360 nan 0.000 0.410 93 F N 1.522 121.221 119.950 -0.418 0.000 2.483 93 F HA 0.755 5.281 4.527 -0.001 0.000 0.329 93 F C 0.392 175.923 175.800 -0.448 0.000 1.064 93 F CA -0.772 56.896 58.000 -0.553 0.000 0.986 93 F CB 1.732 39.957 39.000 -1.293 0.000 1.218 93 F HN 0.422 nan 8.300 nan 0.000 0.484 94 A N 0.727 123.492 122.820 -0.090 0.000 2.574 94 A HA 0.732 5.051 4.320 -0.000 0.000 0.297 94 A C -0.747 176.892 177.584 0.093 0.000 1.062 94 A CA -0.528 51.418 52.037 -0.152 0.000 0.686 94 A CB 1.531 20.115 19.000 -0.693 0.000 1.285 94 A HN 0.762 nan 8.150 nan 0.000 0.403 95 T N -1.931 112.735 114.554 0.187 0.000 2.907 95 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 95 T C -0.149 174.754 174.700 0.337 0.000 1.066 95 T CA -0.241 62.029 62.100 0.283 0.000 1.012 95 T CB 1.551 70.571 68.868 0.254 0.000 1.184 95 T HN 0.427 nan 8.240 nan 0.000 0.522 96 D N 1.000 121.599 120.400 0.333 0.000 2.084 96 D HA 0.094 4.734 4.640 -0.000 0.000 0.199 96 D C 1.068 177.537 176.300 0.283 0.000 0.981 96 D CA 1.432 55.617 54.000 0.307 0.000 0.841 96 D CB -0.135 40.816 40.800 0.252 0.000 0.997 96 D HN 0.825 nan 8.370 nan 0.000 0.454 97 K N 1.300 121.772 120.400 0.119 0.000 2.130 97 K HA 0.352 4.671 4.320 -0.000 0.000 0.268 97 K C 0.820 177.174 176.600 -0.410 0.000 0.983 97 K CA -0.153 56.091 56.287 -0.071 0.000 0.893 97 K CB 1.300 33.781 32.500 -0.032 0.000 1.066 97 K HN -0.037 nan 8.250 nan 0.000 0.450 98 V N 1.420 120.771 119.914 -0.939 0.000 2.392 98 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 98 V C 2.206 178.084 176.094 -0.360 0.000 1.059 98 V CA 2.849 64.481 62.300 -1.113 0.000 1.051 98 V CB -0.399 30.847 31.823 -0.961 0.000 0.658 98 V HN 0.991 nan 8.190 nan 0.000 0.455 99 E N -0.069 119.996 120.200 -0.224 0.000 2.110 99 E HA -0.308 4.041 4.350 -0.000 0.000 0.193 99 E C 1.940 178.562 176.600 0.037 0.000 0.988 99 E CA 1.926 58.267 56.400 -0.098 0.000 0.804 99 E CB -0.514 29.109 29.700 -0.128 0.000 0.745 99 E HN 0.807 nan 8.360 nan 0.000 0.458 100 E N 0.962 121.187 120.200 0.041 0.000 2.031 100 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 100 E C 2.179 178.946 176.600 0.280 0.000 0.994 100 E CA 1.014 57.515 56.400 0.168 0.000 0.800 100 E CB -0.260 29.570 29.700 0.216 0.000 0.752 100 E HN 0.110 nan 8.360 nan 0.000 0.447 101 L N 0.872 122.224 121.223 0.216 0.000 2.051 101 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 101 L C 2.049 179.046 176.870 0.212 0.000 1.076 101 L CA 1.752 56.749 54.840 0.262 0.000 0.758 101 L CB -0.691 41.489 42.059 0.201 0.000 0.890 101 L HN 0.161 nan 8.230 nan 0.000 0.433 102 F N 0.119 120.077 119.950 0.014 0.000 2.134 102 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 102 F C 2.385 178.184 175.800 -0.001 0.000 1.097 102 F CA 1.951 59.935 58.000 -0.026 0.000 1.264 102 F CB -0.107 38.844 39.000 -0.080 0.000 1.001 102 F HN 0.323 nan 8.300 nan 0.000 0.479 103 E N -0.311 120.055 120.200 0.276 0.000 1.999 103 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 103 E C 2.064 178.598 176.600 -0.110 0.000 0.995 103 E CA 1.905 58.349 56.400 0.072 0.000 0.825 103 E CB -0.667 29.008 29.700 -0.042 0.000 0.777 103 E HN 0.445 nan 8.360 nan 0.000 0.459 104 W N 0.245 121.449 121.300 -0.160 0.000 2.272 104 W HA -0.345 4.314 4.660 -0.002 0.000 0.344 104 W C 2.289 178.525 176.519 -0.473 0.000 1.390 104 W CA 1.810 58.940 57.345 -0.358 0.000 1.331 104 W CB -1.060 28.110 29.460 -0.483 0.000 1.103 104 W HN 0.258 nan 8.180 nan 0.000 0.470 105 F N 0.580 120.316 119.950 -0.358 0.000 2.120 105 F HA -0.359 4.167 4.527 -0.001 0.000 0.300 105 F C 2.621 178.182 175.800 -0.397 0.000 1.095 105 F CA 2.136 59.876 58.000 -0.434 0.000 1.249 105 F CB -0.539 38.249 39.000 -0.354 0.000 0.995 105 F HN -0.146 nan 8.300 nan 0.000 0.480 106 Q N 0.272 119.988 119.800 -0.140 0.000 2.020 106 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 106 Q C 2.491 178.326 176.000 -0.275 0.000 0.982 106 Q CA 1.944 57.611 55.803 -0.225 0.000 0.838 106 Q CB -0.929 27.661 28.738 -0.247 0.000 0.899 106 Q HN 0.385 nan 8.270 nan 0.000 0.423 107 S N 0.948 116.495 115.700 -0.255 0.000 2.365 107 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 107 S C 2.069 176.517 174.600 -0.253 0.000 1.039 107 S CA 1.299 59.351 58.200 -0.248 0.000 1.033 107 S CB -0.353 62.680 63.200 -0.277 0.000 0.887 107 S HN 0.329 nan 8.310 nan 0.000 0.447 108 I N 0.594 120.993 120.570 -0.285 0.000 2.315 108 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 108 I C 2.741 178.660 176.117 -0.330 0.000 1.117 108 I CA 1.116 62.256 61.300 -0.266 0.000 1.404 108 I CB -0.247 37.577 38.000 -0.293 0.000 1.071 108 I HN 0.164 nan 8.210 nan 0.000 0.419 109 R N 0.985 121.187 120.500 -0.498 0.000 2.119 109 R HA -0.096 4.244 4.340 -0.000 0.000 0.222 109 R C 2.108 177.953 176.300 -0.758 0.000 1.088 109 R CA 1.247 56.952 56.100 -0.657 0.000 0.984 109 R CB -0.144 29.669 30.300 -0.811 0.000 0.884 109 R HN 0.371 nan 8.270 nan 0.000 0.447 110 E N 0.412 120.282 120.200 -0.551 0.000 2.482 110 E HA -0.045 4.305 4.350 -0.000 0.000 0.200 110 E C 1.216 177.675 176.600 -0.235 0.000 1.147 110 E CA 0.736 56.877 56.400 -0.431 0.000 0.912 110 E CB -0.500 29.033 29.700 -0.279 0.000 0.938 110 E HN 0.461 nan 8.360 nan 0.000 0.519 111 I N -1.629 118.823 120.570 -0.197 0.000 4.866 111 I HA -0.031 4.139 4.170 -0.000 0.000 0.325 111 I C 2.268 178.407 176.117 0.037 0.000 1.240 111 I CA 1.048 62.315 61.300 -0.055 0.000 1.355 111 I CB 1.149 39.114 38.000 -0.058 0.000 1.395 111 I HN 0.342 nan 8.210 nan 0.000 0.479 112 T N -1.752 112.826 114.554 0.039 0.000 3.148 112 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 112 T C 0.624 175.600 174.700 0.461 0.000 1.134 112 T CA -0.169 62.046 62.100 0.192 0.000 1.051 112 T CB -0.288 68.677 68.868 0.162 0.000 0.959 112 T HN 0.173 nan 8.240 nan 0.000 0.525 113 W N 0.000 121.293 121.300 -0.012 0.000 2.388 113 W HA 0.000 4.660 4.660 0.000 0.000 0.303 113 W CA 0.000 57.342 57.345 -0.004 0.000 1.226 113 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 113 W HN 0.000 nan 8.180 nan 0.000 0.535