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_J DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQXXXX XXXXXSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQX XXPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREIT 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 0.000 176.496 176.600 -0.174 0.000 0.988 7 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 7 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 8 Q N 2.096 121.753 119.800 -0.239 0.000 2.278 8 Q HA 0.634 4.973 4.340 -0.001 0.000 0.257 8 Q C -0.486 175.269 176.000 -0.409 0.000 0.928 8 Q CA -0.209 55.330 55.803 -0.441 0.000 0.932 8 Q CB 1.232 29.603 28.738 -0.612 0.000 1.221 8 Q HN 0.796 nan 8.270 nan 0.000 0.434 9 Q N 2.400 121.947 119.800 -0.422 0.000 2.646 9 Q HA 0.603 4.943 4.340 -0.001 0.000 0.260 9 Q C -1.722 174.249 176.000 -0.048 0.000 0.975 9 Q CA -0.021 55.679 55.803 -0.171 0.000 0.936 9 Q CB 0.850 29.538 28.738 -0.083 0.000 1.591 9 Q HN 0.843 nan 8.270 nan 0.000 0.412 10 G N 1.838 110.674 108.800 0.060 0.000 2.340 10 G HA2 0.344 4.304 3.960 -0.001 0.000 0.299 10 G HA3 0.344 4.304 3.960 -0.001 0.000 0.299 10 G C -1.617 173.307 174.900 0.039 0.000 1.291 10 G CA -0.140 45.032 45.100 0.119 0.000 0.841 10 G HN 0.841 nan 8.290 nan 0.000 0.500 11 E N -0.650 119.622 120.200 0.119 0.000 2.343 11 E HA 0.675 5.025 4.350 -0.001 0.000 0.269 11 E C -0.624 175.945 176.600 -0.051 0.000 1.047 11 E CA -0.530 55.901 56.400 0.052 0.000 0.874 11 E CB 1.255 30.988 29.700 0.055 0.000 1.033 11 E HN 0.469 nan 8.360 nan 0.000 0.409 12 L N 2.313 123.468 121.223 -0.114 0.000 2.415 12 L HA 0.424 4.763 4.340 -0.001 0.000 0.256 12 L C -1.082 175.729 176.870 -0.099 0.000 1.010 12 L CA -1.307 53.436 54.840 -0.162 0.000 0.826 12 L CB 1.697 43.592 42.059 -0.273 0.000 1.405 12 L HN 0.690 nan 8.230 nan 0.000 0.410 13 Y N 1.018 121.362 120.300 0.073 0.000 2.320 13 Y HA 0.547 5.096 4.550 -0.001 0.000 0.324 13 Y C 0.232 176.268 175.900 0.227 0.000 1.190 13 Y CA -0.287 57.913 58.100 0.166 0.000 1.215 13 Y CB 1.606 40.039 38.460 -0.044 0.000 1.221 13 Y HN 0.298 nan 8.280 nan 0.000 0.486 14 M N 2.691 122.546 119.600 0.425 0.000 2.464 14 M HA 0.183 4.663 4.480 -0.001 0.000 0.308 14 M C -1.283 175.143 176.300 0.209 0.000 1.127 14 M CA -0.535 54.785 55.300 0.035 0.000 0.913 14 M CB 2.504 34.708 32.600 -0.660 0.000 1.689 14 M HN 0.710 nan 8.290 nan 0.000 0.445 15 W N 3.847 124.922 121.300 -0.374 0.000 2.332 15 W HA 0.223 4.883 4.660 -0.000 0.000 0.306 15 W C -1.040 175.205 176.519 -0.457 0.000 1.149 15 W CA -0.204 56.705 57.345 -0.727 0.000 1.271 15 W CB 0.797 29.664 29.460 -0.988 0.000 1.243 15 W HN 0.568 nan 8.180 nan 0.000 0.459 16 D N 3.742 123.604 120.400 -0.898 0.000 2.380 16 D HA 0.036 4.675 4.640 -0.001 0.000 0.230 16 D C 1.282 176.888 176.300 -1.156 0.000 1.154 16 D CA -0.003 53.532 54.000 -0.774 0.000 0.859 16 D CB 1.203 41.735 40.800 -0.448 0.000 1.045 16 D HN 0.336 nan 8.370 nan 0.000 0.495 17 S N 2.742 117.917 115.700 -0.874 0.000 2.595 17 S HA -0.115 4.354 4.470 -0.001 0.000 0.235 17 S C 1.527 175.873 174.600 -0.424 0.000 0.974 17 S CA 0.071 57.879 58.200 -0.654 0.000 0.942 17 S CB 0.018 63.051 63.200 -0.277 0.000 0.766 17 S HN 0.436 nan 8.310 nan 0.000 0.536 18 I N 2.733 123.062 120.570 -0.401 0.000 2.594 18 I HA 0.084 4.254 4.170 -0.001 0.000 0.237 18 I C 1.464 177.426 176.117 -0.260 0.000 1.071 18 I CA 0.513 61.659 61.300 -0.256 0.000 1.427 18 I CB -0.653 37.236 38.000 -0.185 0.000 1.218 18 I HN 0.115 nan 8.210 nan 0.000 0.444 19 D N 1.319 121.548 120.400 -0.285 0.000 2.378 19 D HA -0.074 4.565 4.640 -0.001 0.000 0.227 19 D C 0.280 176.401 176.300 -0.298 0.000 1.012 19 D CA 0.263 54.124 54.000 -0.231 0.000 0.905 19 D CB -0.148 40.545 40.800 -0.177 0.000 0.895 19 D HN 0.340 nan 8.370 nan 0.000 0.532 20 Q N -1.315 118.182 119.800 -0.506 0.000 2.435 20 Q HA -0.215 4.125 4.340 -0.001 0.000 0.312 20 Q C 0.172 175.892 176.000 -0.466 0.000 1.333 20 Q CA 1.317 56.775 55.803 -0.575 0.000 0.883 20 Q CB -2.378 26.279 28.738 -0.136 0.000 1.170 20 Q HN 0.572 nan 8.270 nan 0.000 0.443 21 K N -0.613 119.376 120.400 -0.685 0.000 2.512 21 K HA 0.637 4.957 4.320 -0.001 0.000 0.263 21 K C -1.131 175.370 176.600 -0.165 0.000 0.966 21 K CA -0.577 55.595 56.287 -0.192 0.000 0.851 21 K CB 0.831 33.303 32.500 -0.046 0.000 1.395 21 K HN 0.198 nan 8.250 nan 0.000 0.440 22 W N 1.719 123.166 121.300 0.246 0.000 2.316 22 W HA 0.518 5.178 4.660 -0.000 0.000 0.321 22 W C 0.657 177.323 176.519 0.246 0.000 1.203 22 W CA 0.163 57.673 57.345 0.275 0.000 1.214 22 W CB 1.968 31.553 29.460 0.207 0.000 1.169 22 W HN 0.783 nan 8.180 nan 0.000 0.561 23 T N 0.223 115.116 114.554 0.566 0.000 2.893 23 T HA 0.582 4.932 4.350 -0.001 0.000 0.291 23 T C -0.599 174.439 174.700 0.562 0.000 1.028 23 T CA -1.346 61.030 62.100 0.460 0.000 0.995 23 T CB 1.545 70.632 68.868 0.365 0.000 1.051 23 T HN 0.336 nan 8.240 nan 0.000 0.470 24 R N 1.860 122.519 120.500 0.266 0.000 2.216 24 R HA 0.402 4.741 4.340 -0.001 0.000 0.332 24 R C -0.163 176.170 176.300 0.055 0.000 1.056 24 R CA -0.489 55.689 56.100 0.130 0.000 0.901 24 R CB 0.359 30.648 30.300 -0.019 0.000 1.039 24 R HN 0.674 nan 8.270 nan 0.000 0.456 25 H N 2.424 121.543 119.070 0.081 0.000 2.637 25 H HA 0.151 4.707 4.556 -0.001 0.000 0.363 25 H C -1.089 174.341 175.328 0.170 0.000 1.131 25 H CA -0.903 55.246 56.048 0.169 0.000 1.183 25 H CB 2.267 32.181 29.762 0.253 0.000 1.637 25 H HN 0.427 nan 8.280 nan 0.000 0.531 26 F N 2.869 122.937 119.950 0.195 0.000 2.424 26 F HA 0.341 4.867 4.527 -0.001 0.000 0.356 26 F C -0.596 175.317 175.800 0.189 0.000 1.110 26 F CA -0.435 57.656 58.000 0.151 0.000 1.161 26 F CB 0.274 39.335 39.000 0.101 0.000 1.115 26 F HN 0.433 nan 8.300 nan 0.000 0.507 27 C N 4.549 123.502 119.300 -0.579 0.000 2.779 27 C HA 0.981 5.441 4.460 -0.001 0.000 0.314 27 C C -0.151 174.621 174.990 -0.364 0.000 1.231 27 C CA -0.695 58.142 59.018 -0.302 0.000 1.652 27 C CB 0.769 28.374 27.740 -0.225 0.000 2.198 27 C HN 1.086 nan 8.230 nan 0.000 0.483 28 A N 1.226 124.016 122.820 -0.050 0.000 2.572 28 A HA 0.893 5.212 4.320 -0.001 0.000 0.295 28 A C -1.477 176.169 177.584 0.102 0.000 1.072 28 A CA -0.374 51.683 52.037 0.034 0.000 0.691 28 A CB 0.893 19.927 19.000 0.057 0.000 1.291 28 A HN 0.798 nan 8.150 nan 0.000 0.404 29 I N 1.401 122.009 120.570 0.063 0.000 2.410 29 I HA 0.588 4.757 4.170 -0.001 0.000 0.286 29 I C 0.198 176.325 176.117 0.016 0.000 1.009 29 I CA -0.307 61.021 61.300 0.047 0.000 1.111 29 I CB 1.739 39.751 38.000 0.019 0.000 1.262 29 I HN 0.796 nan 8.210 nan 0.000 0.443 30 A N 4.283 127.123 122.820 0.033 0.000 2.371 30 A HA 0.731 5.050 4.320 -0.001 0.000 0.311 30 A C -0.253 177.347 177.584 0.026 0.000 1.068 30 A CA -0.319 51.732 52.037 0.024 0.000 0.744 30 A CB 1.188 20.208 19.000 0.034 0.000 1.239 30 A HN 0.818 nan 8.150 nan 0.000 0.435 31 D N 0.579 120.989 120.400 0.016 0.000 3.771 31 D HA -0.277 4.363 4.640 -0.001 0.000 0.145 31 D C 0.906 177.219 176.300 0.023 0.000 0.892 31 D CA 3.040 57.051 54.000 0.018 0.000 1.080 31 D CB -0.836 39.979 40.800 0.025 0.000 0.498 31 D HN 1.427 nan 8.370 nan 0.000 0.499 32 A N -0.200 122.641 122.820 0.036 0.000 2.701 32 A HA 0.604 4.923 4.320 -0.001 0.000 0.297 32 A C 0.204 177.829 177.584 0.069 0.000 1.197 32 A CA 0.886 52.951 52.037 0.046 0.000 0.963 32 A CB -0.111 18.917 19.000 0.047 0.000 1.175 32 A HN 0.590 nan 8.150 nan 0.000 0.531 33 K N 0.221 120.661 120.400 0.068 0.000 2.324 33 K HA 0.760 5.079 4.320 -0.001 0.000 0.253 33 K C -1.158 175.499 176.600 0.094 0.000 0.932 33 K CA -0.450 55.891 56.287 0.090 0.000 0.799 33 K CB 1.411 33.961 32.500 0.083 0.000 1.154 33 K HN 0.501 nan 8.250 nan 0.000 0.425 34 L N 2.788 124.082 121.223 0.117 0.000 2.305 34 L HA 0.571 4.910 4.340 -0.001 0.000 0.284 34 L C 0.067 177.049 176.870 0.186 0.000 1.013 34 L CA -0.604 54.308 54.840 0.119 0.000 0.819 34 L CB 1.729 43.826 42.059 0.063 0.000 1.227 34 L HN 0.949 nan 8.230 nan 0.000 0.417 35 S N 4.081 119.883 115.700 0.171 0.000 2.549 35 S HA 0.743 5.213 4.470 -0.001 0.000 0.297 35 S C -0.715 174.051 174.600 0.276 0.000 1.115 35 S CA -0.652 57.662 58.200 0.189 0.000 1.059 35 S CB 1.644 64.914 63.200 0.117 0.000 1.046 35 S HN 0.495 nan 8.310 nan 0.000 0.506 36 F N -0.056 119.967 119.950 0.122 0.000 2.569 36 F HA 0.791 5.318 4.527 -0.001 0.000 0.312 36 F C -0.115 175.813 175.800 0.214 0.000 1.109 36 F CA -0.934 57.164 58.000 0.163 0.000 0.919 36 F CB 1.117 40.217 39.000 0.166 0.000 1.211 36 F HN 0.739 nan 8.300 nan 0.000 0.446 37 S N 1.232 117.120 115.700 0.314 0.000 2.671 37 S HA 0.407 4.877 4.470 -0.001 0.000 0.272 37 S C -0.452 174.293 174.600 0.243 0.000 1.174 37 S CA -0.789 57.528 58.200 0.194 0.000 1.004 37 S CB 0.890 64.226 63.200 0.227 0.000 1.077 37 S HN 0.700 nan 8.310 nan 0.000 0.553 38 D N 0.733 121.191 120.400 0.096 0.000 2.377 38 D HA 0.153 4.793 4.640 -0.001 0.000 0.245 38 D C -0.330 175.886 176.300 -0.141 0.000 1.196 38 D CA -0.043 53.977 54.000 0.034 0.000 0.962 38 D CB 0.279 41.083 40.800 0.006 0.000 1.127 38 D HN 0.640 nan 8.370 nan 0.000 0.471 39 D N 1.116 121.360 120.400 -0.261 0.000 2.536 39 D HA -0.103 4.536 4.640 -0.001 0.000 0.260 39 D C 1.402 177.616 176.300 -0.143 0.000 1.270 39 D CA 0.113 53.921 54.000 -0.320 0.000 0.934 39 D CB -0.065 40.637 40.800 -0.164 0.000 1.129 39 D HN 0.380 nan 8.370 nan 0.000 0.533 40 I N 0.668 121.169 120.570 -0.116 0.000 3.334 40 I HA -0.044 4.125 4.170 -0.001 0.000 0.282 40 I C 1.092 177.197 176.117 -0.019 0.000 1.313 40 I CA 0.623 61.902 61.300 -0.034 0.000 1.396 40 I CB 0.046 38.053 38.000 0.011 0.000 1.054 40 I HN 0.219 nan 8.210 nan 0.000 0.495 41 E N 1.283 121.470 120.200 -0.023 0.000 2.190 41 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 41 E C 1.624 178.222 176.600 -0.003 0.000 0.978 41 E CA 0.626 57.027 56.400 0.002 0.000 0.839 41 E CB 0.120 29.834 29.700 0.023 0.000 0.787 41 E HN 0.775 nan 8.360 nan 0.000 0.473 53 L N 2.653 123.876 121.223 -0.001 0.000 2.653 53 L HA 0.597 4.937 4.340 -0.001 0.000 0.231 53 L C -0.001 176.901 176.870 0.054 0.000 1.153 53 L CA 0.305 55.163 54.840 0.029 0.000 0.933 53 L CB 0.220 42.276 42.059 -0.006 0.000 1.175 53 L HN 0.671 nan 8.230 nan 0.000 0.473 54 C N -0.030 119.266 119.300 -0.006 0.000 2.945 54 C HA 0.348 4.808 4.460 -0.001 0.000 0.216 54 C C 1.750 176.647 174.990 -0.156 0.000 1.319 54 C CA 0.078 59.061 59.018 -0.059 0.000 1.036 54 C CB -0.447 27.281 27.740 -0.019 0.000 1.871 54 C HN 0.555 nan 8.230 nan 0.000 0.660 55 R N 0.480 120.841 120.500 -0.231 0.000 2.328 55 R HA 0.499 4.838 4.340 -0.001 0.000 0.207 55 R C 0.957 177.008 176.300 -0.415 0.000 1.056 55 R CA 1.364 57.316 56.100 -0.247 0.000 1.016 55 R CB -0.309 29.902 30.300 -0.149 0.000 0.872 55 R HN 1.172 nan 8.270 nan 0.000 0.471 56 G N -1.310 107.069 108.800 -0.701 0.000 2.667 56 G HA2 0.546 4.506 3.960 -0.001 0.000 0.294 56 G HA3 0.546 4.506 3.960 -0.001 0.000 0.294 56 G C -1.583 173.113 174.900 -0.341 0.000 1.467 56 G CA -0.516 44.214 45.100 -0.617 0.000 0.852 56 G HN 0.162 nan 8.290 nan 0.000 0.521 57 I N 1.038 121.612 120.570 0.007 0.000 2.534 57 I HA 0.401 4.570 4.170 -0.001 0.000 0.288 57 I C -0.751 175.493 176.117 0.213 0.000 1.077 57 I CA -0.691 60.681 61.300 0.122 0.000 1.051 57 I CB 2.290 40.332 38.000 0.070 0.000 1.234 57 I HN 0.180 nan 8.210 nan 0.000 0.425 58 L N 4.962 126.336 121.223 0.251 0.000 2.322 58 L HA 0.413 4.753 4.340 -0.001 0.000 0.281 58 L C -0.409 176.608 176.870 0.245 0.000 1.014 58 L CA -0.607 54.398 54.840 0.274 0.000 0.815 58 L CB 1.678 43.856 42.059 0.198 0.000 1.247 58 L HN 0.479 nan 8.230 nan 0.000 0.421 59 D N 3.360 123.932 120.400 0.287 0.000 2.411 59 D HA 0.177 4.817 4.640 -0.001 0.000 0.225 59 D C 0.996 177.466 176.300 0.283 0.000 1.156 59 D CA -0.103 54.024 54.000 0.213 0.000 0.874 59 D CB 1.119 42.000 40.800 0.136 0.000 1.034 59 D HN 0.413 nan 8.370 nan 0.000 0.502 60 L N 3.149 124.505 121.223 0.220 0.000 2.187 60 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 60 L C 1.883 178.857 176.870 0.174 0.000 1.100 60 L CA 0.491 55.462 54.840 0.218 0.000 0.765 60 L CB -0.323 41.807 42.059 0.118 0.000 0.904 60 L HN 0.367 nan 8.230 nan 0.000 0.437 61 N N -0.137 118.633 118.700 0.117 0.000 2.272 61 N HA -0.167 4.573 4.740 -0.001 0.000 0.185 61 N C 1.954 177.493 175.510 0.048 0.000 1.014 61 N CA 1.990 55.083 53.050 0.071 0.000 0.870 61 N CB -0.263 38.254 38.487 0.049 0.000 0.975 61 N HN 0.476 nan 8.380 nan 0.000 0.433 62 T N -3.039 111.536 114.554 0.034 0.000 3.065 62 T HA 0.073 4.423 4.350 -0.001 0.000 0.252 62 T C 0.627 175.215 174.700 -0.187 0.000 1.099 62 T CA 0.138 62.177 62.100 -0.102 0.000 1.063 62 T CB -0.072 68.677 68.868 -0.199 0.000 0.948 62 T HN 0.010 nan 8.240 nan 0.000 0.506 63 Y N 0.547 120.872 120.300 0.042 0.000 2.602 63 Y HA 0.626 5.175 4.550 -0.001 0.000 0.330 63 Y C 0.372 176.294 175.900 0.037 0.000 1.114 63 Y CA -1.350 56.777 58.100 0.045 0.000 1.182 63 Y CB 1.594 40.092 38.460 0.062 0.000 1.305 63 Y HN 0.064 nan 8.280 nan 0.000 0.502 64 N N -0.808 118.040 118.700 0.246 0.000 2.321 64 N HA 0.644 5.384 4.740 -0.001 0.000 0.290 64 N C -2.028 173.546 175.510 0.106 0.000 1.212 64 N CA -0.841 52.293 53.050 0.139 0.000 0.767 64 N CB 2.362 40.915 38.487 0.111 0.000 1.494 64 N HN 0.278 nan 8.380 nan 0.000 0.479 65 V N 0.198 120.121 119.914 0.016 0.000 2.357 65 V HA 0.633 4.752 4.120 -0.001 0.000 0.284 65 V C -0.237 175.861 176.094 0.007 0.000 1.018 65 V CA -0.695 61.537 62.300 -0.112 0.000 0.841 65 V CB 0.900 32.405 31.823 -0.531 0.000 0.991 65 V HN 0.247 nan 8.190 nan 0.000 0.437 66 V N 3.754 123.751 119.914 0.139 0.000 2.667 66 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 66 V C 0.132 176.503 176.094 0.462 0.000 1.048 66 V CA -0.844 61.640 62.300 0.306 0.000 0.928 66 V CB 1.912 33.857 31.823 0.203 0.000 1.004 66 V HN 0.942 nan 8.190 nan 0.000 0.444 67 K N 1.676 122.427 120.400 0.585 0.000 2.118 67 K HA 0.780 5.100 4.320 -0.001 0.000 0.254 67 K C -0.473 176.281 176.600 0.257 0.000 0.961 67 K CA -0.569 56.012 56.287 0.491 0.000 0.876 67 K CB 1.616 34.344 32.500 0.379 0.000 1.077 67 K HN 0.863 nan 8.250 nan 0.000 0.440 68 A N 4.948 127.895 122.820 0.211 0.000 2.394 68 A HA 0.339 4.659 4.320 -0.001 0.000 0.333 68 A C -2.169 175.472 177.584 0.094 0.000 1.397 68 A CA -1.654 50.456 52.037 0.121 0.000 0.884 68 A CB 0.614 19.665 19.000 0.085 0.000 1.147 68 A HN 0.579 nan 8.150 nan 0.000 0.505 69 P HA -0.275 nan 4.420 nan 0.000 0.213 69 P C 1.672 178.986 177.300 0.024 0.000 1.170 69 P CA 1.610 64.739 63.100 0.049 0.000 0.902 69 P CB 0.122 31.840 31.700 0.031 0.000 0.789 70 Q N 0.343 120.146 119.800 0.005 0.000 2.439 70 Q HA 0.000 4.340 4.340 -0.001 0.000 0.211 70 Q C 1.032 177.004 176.000 -0.046 0.000 0.978 70 Q CA 1.620 57.410 55.803 -0.022 0.000 0.897 70 Q CB -1.036 27.689 28.738 -0.022 0.000 0.956 70 Q HN 0.235 nan 8.270 nan 0.000 0.483 71 G N 0.872 109.654 108.800 -0.031 0.000 2.615 71 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 71 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 71 G C -1.147 173.721 174.900 -0.054 0.000 1.339 71 G CA -0.111 44.953 45.100 -0.059 0.000 0.884 71 G HN 0.428 nan 8.290 nan 0.000 0.559 72 K N -0.137 120.224 120.400 -0.065 0.000 2.578 72 K HA 0.365 4.685 4.320 -0.001 0.000 0.269 72 K C 0.045 176.604 176.600 -0.068 0.000 0.941 72 K CA -0.369 55.865 56.287 -0.088 0.000 0.847 72 K CB 0.927 33.363 32.500 -0.107 0.000 1.397 72 K HN 0.914 nan 8.250 nan 0.000 0.422 73 N N 3.777 122.355 118.700 -0.202 0.000 2.699 73 N HA -0.232 4.507 4.740 -0.001 0.000 0.256 73 N C -0.714 174.824 175.510 0.046 0.000 0.993 73 N CA 1.704 54.615 53.050 -0.231 0.000 0.759 73 N CB -0.677 37.294 38.487 -0.860 0.000 0.906 73 N HN 0.825 nan 8.380 nan 0.000 0.541 74 Q N -4.132 115.656 119.800 -0.019 0.000 2.416 74 Q HA -0.219 4.120 4.340 -0.001 0.000 0.235 74 Q C -0.584 175.354 176.000 -0.103 0.000 0.773 74 Q CA 1.257 57.041 55.803 -0.031 0.000 1.286 74 Q CB -0.587 28.161 28.738 0.017 0.000 1.556 74 Q HN 0.346 nan 8.270 nan 0.000 0.650 75 K N -0.062 120.245 120.400 -0.154 0.000 2.244 75 K HA 0.431 4.750 4.320 -0.001 0.000 0.260 75 K C 0.700 177.083 176.600 -0.362 0.000 0.951 75 K CA -0.425 55.622 56.287 -0.400 0.000 0.826 75 K CB 1.751 33.747 32.500 -0.841 0.000 1.108 75 K HN -0.080 nan 8.250 nan 0.000 0.433 76 S N 1.596 116.996 115.700 -0.500 0.000 2.387 76 S HA 0.076 4.545 4.470 -0.001 0.000 0.226 76 S C 0.053 174.224 174.600 -0.715 0.000 1.026 76 S CA 0.902 58.661 58.200 -0.735 0.000 0.972 76 S CB -0.011 62.446 63.200 -1.238 0.000 0.814 76 S HN 0.427 nan 8.310 nan 0.000 0.477 77 F N 1.222 121.129 119.950 -0.072 0.000 2.434 77 F HA 0.603 5.129 4.527 -0.001 0.000 0.355 77 F C -0.176 175.633 175.800 0.015 0.000 1.115 77 F CA -1.264 56.742 58.000 0.009 0.000 1.010 77 F CB 1.285 40.318 39.000 0.055 0.000 1.234 77 F HN -0.150 nan 8.300 nan 0.000 0.439 78 V N 2.733 122.775 119.914 0.212 0.000 3.007 78 V HA 0.857 4.977 4.120 -0.001 0.000 0.311 78 V C -1.382 174.897 176.094 0.308 0.000 1.120 78 V CA -1.114 61.281 62.300 0.158 0.000 0.980 78 V CB 2.169 34.014 31.823 0.036 0.000 1.033 78 V HN 0.531 nan 8.190 nan 0.000 0.429 79 F N 2.788 122.851 119.950 0.188 0.000 2.579 79 F HA 0.912 5.438 4.527 -0.001 0.000 0.324 79 F C -0.898 174.987 175.800 0.141 0.000 1.058 79 F CA -1.502 56.606 58.000 0.181 0.000 0.944 79 F CB 1.646 40.728 39.000 0.137 0.000 1.245 79 F HN 0.499 nan 8.300 nan 0.000 0.477 80 I N 2.855 123.555 120.570 0.217 0.000 2.498 80 I HA 0.273 4.443 4.170 -0.001 0.000 0.290 80 I C -1.389 174.805 176.117 0.130 0.000 1.032 80 I CA -0.896 60.453 61.300 0.081 0.000 1.073 80 I CB 2.082 40.120 38.000 0.064 0.000 1.251 80 I HN 0.445 nan 8.210 nan 0.000 0.426 81 L N 6.779 128.044 121.223 0.070 0.000 2.288 81 L HA 0.250 4.590 4.340 -0.001 0.000 0.283 81 L C 0.304 177.257 176.870 0.138 0.000 1.072 81 L CA -0.092 54.776 54.840 0.046 0.000 0.862 81 L CB 0.204 42.142 42.059 -0.201 0.000 1.245 81 L HN 0.535 nan 8.230 nan 0.000 0.432 82 E N 4.480 124.813 120.200 0.222 0.000 2.175 82 E HA 0.618 4.967 4.350 -0.001 0.000 0.278 82 E C -2.729 174.047 176.600 0.292 0.000 0.969 82 E CA -2.056 54.489 56.400 0.241 0.000 0.796 82 E CB 1.535 31.314 29.700 0.132 0.000 1.104 82 E HN 0.198 nan 8.360 nan 0.000 0.395 83 P HA 0.230 nan 4.420 nan 0.000 0.302 83 P C -0.964 176.301 177.300 -0.058 0.000 1.307 83 P CA -0.595 62.451 63.100 -0.089 0.000 0.754 83 P CB 0.315 31.898 31.700 -0.195 0.000 1.298 84 K N -1.382 118.947 120.400 -0.118 0.000 2.339 84 K HA 0.746 5.065 4.320 -0.001 0.000 0.264 84 K C -0.085 176.478 176.600 -0.063 0.000 0.986 84 K CA -0.134 56.117 56.287 -0.060 0.000 0.866 84 K CB 0.033 32.505 32.500 -0.048 0.000 1.103 84 K HN 0.869 nan 8.250 nan 0.000 0.441 90 P HA 0.424 nan 4.420 nan 0.000 0.279 90 P C -0.971 176.298 177.300 -0.051 0.000 1.239 90 P CA -0.411 62.719 63.100 0.050 0.000 0.789 90 P CB 0.675 32.390 31.700 0.025 0.000 0.933 91 V N 2.943 122.768 119.914 -0.148 0.000 2.394 91 V HA 0.242 4.361 4.120 -0.001 0.000 0.282 91 V C 0.291 176.107 176.094 -0.464 0.000 1.031 91 V CA -0.391 61.681 62.300 -0.381 0.000 0.881 91 V CB 0.904 32.413 31.823 -0.523 0.000 0.982 91 V HN 0.505 nan 8.190 nan 0.000 0.451 92 E N 4.586 124.482 120.200 -0.507 0.000 2.129 92 E HA 0.527 4.877 4.350 -0.001 0.000 0.268 92 E C -1.317 175.006 176.600 -0.462 0.000 0.900 92 E CA -0.239 55.943 56.400 -0.363 0.000 0.755 92 E CB 1.596 31.201 29.700 -0.158 0.000 1.117 92 E HN 0.528 nan 8.360 nan 0.000 0.410 93 F N 1.510 121.195 119.950 -0.442 0.000 2.483 93 F HA 0.763 5.289 4.527 -0.001 0.000 0.329 93 F C 0.372 175.888 175.800 -0.472 0.000 1.064 93 F CA -0.752 56.894 58.000 -0.590 0.000 0.986 93 F CB 1.764 39.935 39.000 -1.382 0.000 1.218 93 F HN 0.427 nan 8.300 nan 0.000 0.484 94 A N 0.689 123.452 122.820 -0.094 0.000 2.604 94 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 94 A C -0.775 176.869 177.584 0.099 0.000 1.067 94 A CA -0.483 51.468 52.037 -0.143 0.000 0.683 94 A CB 1.547 20.121 19.000 -0.710 0.000 1.281 94 A HN 0.774 nan 8.150 nan 0.000 0.407 95 T N -1.993 112.678 114.554 0.195 0.000 2.907 95 T HA 0.548 4.897 4.350 -0.001 0.000 0.290 95 T C -0.229 174.675 174.700 0.340 0.000 1.066 95 T CA -0.202 62.072 62.100 0.289 0.000 1.012 95 T CB 1.601 70.623 68.868 0.258 0.000 1.184 95 T HN 0.413 nan 8.240 nan 0.000 0.522 96 D N 0.923 121.523 120.400 0.333 0.000 2.106 96 D HA 0.118 4.758 4.640 -0.001 0.000 0.203 96 D C 1.060 177.538 176.300 0.296 0.000 0.977 96 D CA 1.316 55.503 54.000 0.312 0.000 0.844 96 D CB -0.117 40.838 40.800 0.258 0.000 1.002 96 D HN 0.824 nan 8.370 nan 0.000 0.461 97 K N 1.327 121.805 120.400 0.131 0.000 2.130 97 K HA 0.347 4.666 4.320 -0.001 0.000 0.268 97 K C 0.830 177.188 176.600 -0.403 0.000 0.983 97 K CA -0.175 56.078 56.287 -0.057 0.000 0.893 97 K CB 1.272 33.765 32.500 -0.012 0.000 1.066 97 K HN -0.043 nan 8.250 nan 0.000 0.450 98 V N 1.450 120.798 119.914 -0.944 0.000 2.392 98 V HA -0.253 3.866 4.120 -0.001 0.000 0.249 98 V C 2.247 178.137 176.094 -0.340 0.000 1.059 98 V CA 2.846 64.471 62.300 -1.124 0.000 1.051 98 V CB -0.401 30.830 31.823 -0.988 0.000 0.658 98 V HN 0.997 nan 8.190 nan 0.000 0.455 99 E N -0.020 120.078 120.200 -0.170 0.000 2.085 99 E HA -0.318 4.032 4.350 -0.001 0.000 0.194 99 E C 1.939 178.585 176.600 0.076 0.000 0.994 99 E CA 1.996 58.408 56.400 0.021 0.000 0.801 99 E CB -0.566 29.148 29.700 0.023 0.000 0.743 99 E HN 0.808 nan 8.360 nan 0.000 0.453 100 E N 0.951 121.179 120.200 0.047 0.000 2.031 100 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 100 E C 2.190 178.935 176.600 0.242 0.000 0.994 100 E CA 1.065 57.549 56.400 0.140 0.000 0.800 100 E CB -0.270 29.551 29.700 0.201 0.000 0.752 100 E HN 0.115 nan 8.360 nan 0.000 0.447 101 L N 0.993 122.344 121.223 0.213 0.000 2.051 101 L HA -0.235 4.104 4.340 -0.001 0.000 0.214 101 L C 2.056 179.102 176.870 0.293 0.000 1.076 101 L CA 1.747 56.765 54.840 0.297 0.000 0.758 101 L CB -0.747 41.467 42.059 0.258 0.000 0.890 101 L HN 0.120 nan 8.230 nan 0.000 0.433 102 F N 0.881 120.861 119.950 0.050 0.000 2.026 102 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 102 F C 2.393 178.204 175.800 0.017 0.000 1.133 102 F CA 2.194 60.202 58.000 0.014 0.000 1.188 102 F CB -0.911 38.061 39.000 -0.047 0.000 0.968 102 F HN 0.293 nan 8.300 nan 0.000 0.476 103 E N -0.666 119.350 120.200 -0.307 0.000 2.048 103 E HA -0.319 4.031 4.350 -0.001 0.000 0.202 103 E C 2.205 178.578 176.600 -0.378 0.000 1.021 103 E CA 2.297 58.408 56.400 -0.482 0.000 0.825 103 E CB -0.742 28.720 29.700 -0.398 0.000 0.756 103 E HN 0.587 nan 8.360 nan 0.000 0.454 104 W N 0.258 121.402 121.300 -0.258 0.000 2.333 104 W HA -0.189 4.470 4.660 -0.001 0.000 0.316 104 W C 2.235 178.495 176.519 -0.432 0.000 1.215 104 W CA 0.986 58.103 57.345 -0.379 0.000 1.278 104 W CB -0.865 28.308 29.460 -0.479 0.000 1.154 104 W HN 0.086 nan 8.180 nan 0.000 0.486 105 F N 0.972 120.772 119.950 -0.250 0.000 2.091 105 F HA -0.388 4.139 4.527 -0.000 0.000 0.299 105 F C 2.654 178.362 175.800 -0.153 0.000 1.103 105 F CA 1.832 59.693 58.000 -0.232 0.000 1.228 105 F CB -0.384 38.589 39.000 -0.044 0.000 0.984 105 F HN -0.162 nan 8.300 nan 0.000 0.477 106 Q N 0.317 120.191 119.800 0.125 0.000 2.002 106 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 106 Q C 2.450 178.413 176.000 -0.062 0.000 0.988 106 Q CA 2.045 57.852 55.803 0.008 0.000 0.843 106 Q CB -0.988 27.602 28.738 -0.246 0.000 0.908 106 Q HN 0.382 nan 8.270 nan 0.000 0.420 107 S N 0.889 116.488 115.700 -0.169 0.000 2.372 107 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 107 S C 2.069 176.604 174.600 -0.109 0.000 1.044 107 S CA 1.365 59.462 58.200 -0.172 0.000 1.050 107 S CB -0.373 62.663 63.200 -0.274 0.000 0.901 107 S HN 0.333 nan 8.310 nan 0.000 0.447 108 I N 0.562 121.057 120.570 -0.125 0.000 2.315 108 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 108 I C 2.743 178.812 176.117 -0.081 0.000 1.117 108 I CA 1.126 62.355 61.300 -0.117 0.000 1.404 108 I CB -0.245 37.625 38.000 -0.217 0.000 1.071 108 I HN 0.164 nan 8.210 nan 0.000 0.419 109 R N 0.974 121.441 120.500 -0.055 0.000 2.119 109 R HA -0.090 4.250 4.340 -0.001 0.000 0.222 109 R C 2.134 178.457 176.300 0.039 0.000 1.088 109 R CA 1.211 57.330 56.100 0.031 0.000 0.984 109 R CB -0.143 30.269 30.300 0.186 0.000 0.884 109 R HN 0.365 nan 8.270 nan 0.000 0.447 110 E N 0.442 120.652 120.200 0.018 0.000 2.520 110 E HA -0.061 4.288 4.350 -0.001 0.000 0.201 110 E C 1.228 177.826 176.600 -0.004 0.000 1.122 110 E CA 0.806 57.208 56.400 0.003 0.000 0.896 110 E CB -0.516 29.170 29.700 -0.024 0.000 0.891 110 E HN 0.467 nan 8.360 nan 0.000 0.533 111 I N -1.194 119.377 120.570 0.002 0.000 4.922 111 I HA 0.051 4.221 4.170 -0.001 0.000 0.331 111 I C 1.434 177.565 176.117 0.022 0.000 1.260 111 I CA 0.774 62.078 61.300 0.007 0.000 1.366 111 I CB 1.250 39.250 38.000 -0.000 0.000 1.386 111 I HN 0.348 nan 8.210 nan 0.000 0.483 112 T N 0.000 114.570 114.554 0.027 0.000 3.816 112 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 112 T CA 0.000 62.125 62.100 0.041 0.000 1.349 112 T CB 0.000 68.897 68.868 0.049 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658