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_C DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQTMEX XXPLGSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ GDPPVEFATD KVEELFEWFQ DATA SEQUENCE SIREITWK 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 0.000 176.501 176.600 -0.166 0.000 0.988 7 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 7 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 8 Q N 2.040 121.697 119.800 -0.239 0.000 2.290 8 Q HA 0.650 4.990 4.340 -0.001 0.000 0.259 8 Q C -0.567 175.158 176.000 -0.459 0.000 0.941 8 Q CA -0.270 55.275 55.803 -0.430 0.000 0.912 8 Q CB 1.310 29.698 28.738 -0.582 0.000 1.244 8 Q HN 0.805 nan 8.270 nan 0.000 0.441 9 Q N 2.402 121.914 119.800 -0.480 0.000 2.646 9 Q HA 0.597 4.937 4.340 -0.001 0.000 0.260 9 Q C -1.740 174.190 176.000 -0.118 0.000 0.975 9 Q CA -0.009 55.618 55.803 -0.293 0.000 0.936 9 Q CB 0.822 29.469 28.738 -0.152 0.000 1.591 9 Q HN 0.852 nan 8.270 nan 0.000 0.412 10 G N 1.890 110.694 108.800 0.006 0.000 2.340 10 G HA2 0.354 4.314 3.960 -0.001 0.000 0.299 10 G HA3 0.354 4.314 3.960 -0.001 0.000 0.299 10 G C -1.652 173.319 174.900 0.119 0.000 1.291 10 G CA -0.144 45.048 45.100 0.154 0.000 0.841 10 G HN 0.833 nan 8.290 nan 0.000 0.500 11 E N -0.673 119.629 120.200 0.169 0.000 2.313 11 E HA 0.701 5.051 4.350 -0.001 0.000 0.272 11 E C -0.675 175.909 176.600 -0.026 0.000 1.038 11 E CA -0.615 55.841 56.400 0.093 0.000 0.863 11 E CB 1.396 31.141 29.700 0.075 0.000 1.060 11 E HN 0.464 nan 8.360 nan 0.000 0.402 12 L N 2.297 123.466 121.223 -0.090 0.000 2.409 12 L HA 0.438 4.777 4.340 -0.001 0.000 0.255 12 L C -1.060 175.760 176.870 -0.083 0.000 1.027 12 L CA -1.311 53.430 54.840 -0.166 0.000 0.834 12 L CB 1.712 43.600 42.059 -0.285 0.000 1.426 12 L HN 0.688 nan 8.230 nan 0.000 0.411 13 Y N 0.908 121.246 120.300 0.063 0.000 2.320 13 Y HA 0.564 5.114 4.550 -0.000 0.000 0.324 13 Y C 0.217 176.258 175.900 0.234 0.000 1.190 13 Y CA -0.318 57.878 58.100 0.161 0.000 1.215 13 Y CB 1.663 40.091 38.460 -0.053 0.000 1.221 13 Y HN 0.298 nan 8.280 nan 0.000 0.486 14 M N 2.442 122.309 119.600 0.445 0.000 2.518 14 M HA 0.178 4.658 4.480 -0.001 0.000 0.300 14 M C -1.368 175.070 176.300 0.230 0.000 1.175 14 M CA -0.542 54.806 55.300 0.079 0.000 0.890 14 M CB 2.600 34.851 32.600 -0.581 0.000 1.710 14 M HN 0.709 nan 8.290 nan 0.000 0.453 15 W N 3.842 124.932 121.300 -0.350 0.000 2.342 15 W HA 0.230 4.889 4.660 -0.001 0.000 0.310 15 W C -1.039 175.211 176.519 -0.448 0.000 1.128 15 W CA -0.218 56.700 57.345 -0.713 0.000 1.322 15 W CB 0.773 29.638 29.460 -0.992 0.000 1.251 15 W HN 0.572 nan 8.180 nan 0.000 0.439 16 D N 3.682 123.551 120.400 -0.885 0.000 2.380 16 D HA 0.031 4.671 4.640 -0.001 0.000 0.230 16 D C 1.255 176.873 176.300 -1.136 0.000 1.154 16 D CA 0.020 53.564 54.000 -0.760 0.000 0.859 16 D CB 1.263 41.801 40.800 -0.437 0.000 1.045 16 D HN 0.329 nan 8.370 nan 0.000 0.495 17 S N 2.791 117.990 115.700 -0.834 0.000 2.595 17 S HA -0.093 4.376 4.470 -0.001 0.000 0.235 17 S C 1.505 175.862 174.600 -0.405 0.000 0.974 17 S CA 0.003 57.825 58.200 -0.629 0.000 0.942 17 S CB 0.017 63.057 63.200 -0.267 0.000 0.766 17 S HN 0.436 nan 8.310 nan 0.000 0.536 18 I N 2.760 123.097 120.570 -0.388 0.000 2.594 18 I HA 0.088 4.258 4.170 -0.001 0.000 0.237 18 I C 1.475 177.442 176.117 -0.251 0.000 1.071 18 I CA 0.489 61.640 61.300 -0.248 0.000 1.427 18 I CB -0.674 37.219 38.000 -0.179 0.000 1.218 18 I HN 0.112 nan 8.210 nan 0.000 0.444 19 D N 1.274 121.510 120.400 -0.274 0.000 2.392 19 D HA -0.087 4.552 4.640 -0.001 0.000 0.228 19 D C 0.308 176.434 176.300 -0.290 0.000 1.003 19 D CA 0.292 54.158 54.000 -0.224 0.000 0.917 19 D CB -0.161 40.536 40.800 -0.173 0.000 0.890 19 D HN 0.342 nan 8.370 nan 0.000 0.532 20 Q N -1.339 118.162 119.800 -0.498 0.000 2.435 20 Q HA -0.211 4.128 4.340 -0.001 0.000 0.312 20 Q C 0.152 175.847 176.000 -0.507 0.000 1.333 20 Q CA 1.326 56.775 55.803 -0.591 0.000 0.883 20 Q CB -2.371 26.288 28.738 -0.132 0.000 1.170 20 Q HN 0.575 nan 8.270 nan 0.000 0.443 21 K N -0.595 119.365 120.400 -0.733 0.000 2.512 21 K HA 0.640 4.960 4.320 -0.001 0.000 0.263 21 K C -1.130 175.359 176.600 -0.185 0.000 0.966 21 K CA -0.568 55.593 56.287 -0.211 0.000 0.851 21 K CB 0.854 33.321 32.500 -0.056 0.000 1.395 21 K HN 0.201 nan 8.250 nan 0.000 0.440 22 W N 1.787 123.229 121.300 0.236 0.000 2.315 22 W HA 0.513 5.173 4.660 -0.000 0.000 0.316 22 W C 0.634 177.297 176.519 0.240 0.000 1.211 22 W CA 0.095 57.600 57.345 0.267 0.000 1.201 22 W CB 1.990 31.567 29.460 0.197 0.000 1.184 22 W HN 0.781 nan 8.180 nan 0.000 0.544 23 T N 0.348 115.234 114.554 0.553 0.000 2.907 23 T HA 0.598 4.948 4.350 -0.001 0.000 0.292 23 T C -0.558 174.489 174.700 0.578 0.000 1.043 23 T CA -1.337 61.042 62.100 0.466 0.000 1.003 23 T CB 1.589 70.691 68.868 0.389 0.000 1.084 23 T HN 0.327 nan 8.240 nan 0.000 0.483 24 R N 1.627 122.306 120.500 0.297 0.000 2.221 24 R HA 0.423 4.763 4.340 -0.001 0.000 0.327 24 R C -0.194 176.173 176.300 0.111 0.000 1.033 24 R CA -0.523 55.682 56.100 0.174 0.000 0.887 24 R CB 0.427 30.731 30.300 0.006 0.000 1.057 24 R HN 0.683 nan 8.270 nan 0.000 0.455 25 H N 2.372 121.507 119.070 0.108 0.000 2.637 25 H HA 0.156 4.711 4.556 -0.001 0.000 0.363 25 H C -1.133 174.318 175.328 0.205 0.000 1.131 25 H CA -0.904 55.261 56.048 0.196 0.000 1.183 25 H CB 2.290 32.221 29.762 0.282 0.000 1.637 25 H HN 0.428 nan 8.280 nan 0.000 0.531 26 F N 2.834 122.919 119.950 0.224 0.000 2.420 26 F HA 0.353 4.879 4.527 -0.001 0.000 0.352 26 F C -0.614 175.325 175.800 0.232 0.000 1.108 26 F CA -0.455 57.654 58.000 0.182 0.000 1.162 26 F CB 0.302 39.376 39.000 0.123 0.000 1.118 26 F HN 0.435 nan 8.300 nan 0.000 0.510 27 C N 4.599 123.600 119.300 -0.498 0.000 2.707 27 C HA 0.980 5.440 4.460 -0.001 0.000 0.313 27 C C -0.138 174.657 174.990 -0.325 0.000 1.209 27 C CA -0.681 58.204 59.018 -0.220 0.000 1.635 27 C CB 0.732 28.453 27.740 -0.030 0.000 2.206 27 C HN 1.092 nan 8.230 nan 0.000 0.485 28 A N 1.308 124.093 122.820 -0.058 0.000 2.572 28 A HA 0.894 5.214 4.320 -0.001 0.000 0.295 28 A C -1.473 176.133 177.584 0.037 0.000 1.072 28 A CA -0.373 51.640 52.037 -0.039 0.000 0.691 28 A CB 0.911 19.913 19.000 0.003 0.000 1.291 28 A HN 0.802 nan 8.150 nan 0.000 0.404 29 I N 1.410 121.967 120.570 -0.022 0.000 2.410 29 I HA 0.580 4.749 4.170 -0.001 0.000 0.286 29 I C 0.170 176.275 176.117 -0.019 0.000 1.009 29 I CA -0.301 60.992 61.300 -0.011 0.000 1.111 29 I CB 1.714 39.677 38.000 -0.062 0.000 1.262 29 I HN 0.798 nan 8.210 nan 0.000 0.443 30 A N 4.320 127.148 122.820 0.012 0.000 2.371 30 A HA 0.730 5.049 4.320 -0.001 0.000 0.311 30 A C -0.241 177.352 177.584 0.016 0.000 1.068 30 A CA -0.296 51.747 52.037 0.010 0.000 0.744 30 A CB 1.201 20.215 19.000 0.024 0.000 1.239 30 A HN 0.818 nan 8.150 nan 0.000 0.435 31 D N 0.594 120.998 120.400 0.006 0.000 3.927 31 D HA -0.273 4.366 4.640 -0.001 0.000 0.142 31 D C 0.891 177.198 176.300 0.013 0.000 0.830 31 D CA 3.054 57.059 54.000 0.009 0.000 1.091 31 D CB -0.851 39.960 40.800 0.018 0.000 0.495 31 D HN 1.429 nan 8.370 nan 0.000 0.489 32 A N -0.206 122.631 122.820 0.028 0.000 2.701 32 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 32 A C 0.191 177.815 177.584 0.066 0.000 1.197 32 A CA 0.891 52.952 52.037 0.039 0.000 0.963 32 A CB -0.086 18.938 19.000 0.039 0.000 1.175 32 A HN 0.588 nan 8.150 nan 0.000 0.531 33 K N 0.211 120.651 120.400 0.065 0.000 2.324 33 K HA 0.767 5.087 4.320 -0.001 0.000 0.253 33 K C -1.151 175.509 176.600 0.099 0.000 0.932 33 K CA -0.456 55.886 56.287 0.093 0.000 0.799 33 K CB 1.427 33.977 32.500 0.084 0.000 1.154 33 K HN 0.504 nan 8.250 nan 0.000 0.425 34 L N 2.752 124.057 121.223 0.135 0.000 2.305 34 L HA 0.570 4.910 4.340 -0.001 0.000 0.284 34 L C 0.008 177.009 176.870 0.219 0.000 1.013 34 L CA -0.614 54.316 54.840 0.150 0.000 0.819 34 L CB 1.748 43.883 42.059 0.127 0.000 1.227 34 L HN 0.944 nan 8.230 nan 0.000 0.417 35 S N 4.077 119.897 115.700 0.200 0.000 2.509 35 S HA 0.738 5.208 4.470 -0.001 0.000 0.297 35 S C -0.724 174.057 174.600 0.301 0.000 1.118 35 S CA -0.655 57.671 58.200 0.210 0.000 1.074 35 S CB 1.615 64.891 63.200 0.126 0.000 1.038 35 S HN 0.492 nan 8.310 nan 0.000 0.498 36 F N 0.068 120.111 119.950 0.155 0.000 2.569 36 F HA 0.800 5.327 4.527 -0.001 0.000 0.312 36 F C -0.092 175.852 175.800 0.240 0.000 1.109 36 F CA -0.926 57.193 58.000 0.198 0.000 0.919 36 F CB 1.134 40.259 39.000 0.209 0.000 1.211 36 F HN 0.734 nan 8.300 nan 0.000 0.446 37 S N 1.264 117.168 115.700 0.339 0.000 2.671 37 S HA 0.415 4.884 4.470 -0.001 0.000 0.272 37 S C -0.476 174.284 174.600 0.267 0.000 1.174 37 S CA -0.779 57.550 58.200 0.215 0.000 1.004 37 S CB 0.894 64.240 63.200 0.243 0.000 1.077 37 S HN 0.702 nan 8.310 nan 0.000 0.553 38 D N 0.720 121.186 120.400 0.111 0.000 2.377 38 D HA 0.174 4.813 4.640 -0.001 0.000 0.245 38 D C -0.380 175.836 176.300 -0.140 0.000 1.196 38 D CA -0.080 53.945 54.000 0.041 0.000 0.962 38 D CB 0.332 41.142 40.800 0.015 0.000 1.127 38 D HN 0.632 nan 8.370 nan 0.000 0.471 39 D N 1.126 121.368 120.400 -0.264 0.000 2.536 39 D HA -0.098 4.542 4.640 -0.001 0.000 0.260 39 D C 1.386 177.600 176.300 -0.144 0.000 1.270 39 D CA 0.100 53.903 54.000 -0.329 0.000 0.934 39 D CB -0.037 40.665 40.800 -0.163 0.000 1.129 39 D HN 0.379 nan 8.370 nan 0.000 0.533 40 I N 0.664 121.166 120.570 -0.113 0.000 3.334 40 I HA -0.029 4.140 4.170 -0.001 0.000 0.282 40 I C 1.040 177.148 176.117 -0.015 0.000 1.313 40 I CA 0.584 61.866 61.300 -0.030 0.000 1.396 40 I CB 0.051 38.060 38.000 0.015 0.000 1.054 40 I HN 0.218 nan 8.210 nan 0.000 0.495 41 E N 0.789 120.978 120.200 -0.018 0.000 2.276 41 E HA -0.035 4.315 4.350 -0.001 0.000 0.193 41 E C 1.503 178.104 176.600 0.001 0.000 0.983 41 E CA 0.182 56.585 56.400 0.006 0.000 0.861 41 E CB 0.125 29.842 29.700 0.028 0.000 0.817 41 E HN 0.612 nan 8.360 nan 0.000 0.485 42 Q N 0.743 120.535 119.800 -0.012 0.000 2.491 42 Q HA -0.044 4.296 4.340 -0.001 0.000 0.214 42 Q C 0.692 176.688 176.000 -0.007 0.000 0.970 42 Q CA 0.646 56.444 55.803 -0.008 0.000 0.960 42 Q CB -0.125 28.605 28.738 -0.014 0.000 0.996 42 Q HN 0.202 nan 8.270 nan 0.000 0.524 43 T N -3.300 111.250 114.554 -0.007 0.000 3.829 43 T HA 0.157 4.506 4.350 -0.001 0.000 0.251 43 T C 0.408 175.107 174.700 -0.002 0.000 1.030 43 T CA 0.003 62.099 62.100 -0.006 0.000 0.954 43 T CB -0.626 68.238 68.868 -0.007 0.000 1.120 43 T HN 0.126 nan 8.240 nan 0.000 0.633 44 M N 0.121 119.721 119.600 -0.000 0.000 2.060 44 M HA 0.836 5.316 4.480 -0.001 0.000 0.342 44 M C -0.116 176.184 176.300 -0.001 0.000 1.031 44 M CA -0.298 55.003 55.300 0.001 0.000 0.981 44 M CB -0.466 32.136 32.600 0.004 0.000 1.376 44 M HN 0.876 nan 8.290 nan 0.000 0.397 50 L N -0.500 120.717 121.223 -0.009 0.000 2.874 50 L HA 0.885 5.225 4.340 -0.001 0.000 0.221 50 L C 0.848 177.711 176.870 -0.012 0.000 1.633 50 L CA 0.484 55.318 54.840 -0.010 0.000 2.616 50 L CB -0.916 41.138 42.059 -0.007 0.000 2.435 50 L HN 0.489 nan 8.230 nan 0.000 0.769 51 G N -0.194 108.601 108.800 -0.009 0.000 2.854 51 G HA2 0.238 4.197 3.960 -0.001 0.000 0.686 51 G HA3 0.238 4.197 3.960 -0.001 0.000 0.686 51 G C -0.079 174.816 174.900 -0.008 0.000 1.202 51 G CA 0.401 45.496 45.100 -0.008 0.000 0.878 51 G HN 2.058 nan 8.290 nan 0.000 0.583 52 S N 0.347 116.045 115.700 -0.004 0.000 2.578 52 S HA 0.595 5.065 4.470 -0.001 0.000 0.283 52 S C 1.189 175.794 174.600 0.008 0.000 1.195 52 S CA -0.054 58.143 58.200 -0.004 0.000 1.050 52 S CB 1.371 64.565 63.200 -0.011 0.000 1.012 52 S HN 1.641 nan 8.310 nan 0.000 0.511 53 L N 3.760 124.990 121.223 0.011 0.000 2.629 53 L HA 0.500 4.840 4.340 -0.001 0.000 0.230 53 L C -0.131 176.780 176.870 0.068 0.000 1.151 53 L CA 0.121 54.987 54.840 0.044 0.000 0.924 53 L CB 0.199 42.264 42.059 0.010 0.000 1.137 53 L HN 0.715 nan 8.230 nan 0.000 0.457 54 C N 0.035 119.338 119.300 0.005 0.000 3.104 54 C HA 0.362 4.822 4.460 -0.001 0.000 0.206 54 C C 1.753 176.655 174.990 -0.147 0.000 1.429 54 C CA 0.071 59.059 59.018 -0.049 0.000 1.105 54 C CB -0.360 27.374 27.740 -0.011 0.000 1.904 54 C HN 0.561 nan 8.230 nan 0.000 0.626 55 R N 0.475 120.840 120.500 -0.225 0.000 2.285 55 R HA 0.505 4.845 4.340 -0.001 0.000 0.213 55 R C 0.955 177.017 176.300 -0.396 0.000 1.068 55 R CA 1.337 57.297 56.100 -0.234 0.000 1.004 55 R CB -0.278 29.944 30.300 -0.131 0.000 0.873 55 R HN 1.103 nan 8.270 nan 0.000 0.467 56 G N -1.299 107.084 108.800 -0.695 0.000 2.667 56 G HA2 0.557 4.516 3.960 -0.001 0.000 0.294 56 G HA3 0.557 4.516 3.960 -0.001 0.000 0.294 56 G C -1.576 173.137 174.900 -0.312 0.000 1.467 56 G CA -0.499 44.245 45.100 -0.594 0.000 0.852 56 G HN 0.160 nan 8.290 nan 0.000 0.521 57 I N 0.950 121.538 120.570 0.031 0.000 2.569 57 I HA 0.415 4.585 4.170 -0.001 0.000 0.290 57 I C -0.784 175.472 176.117 0.232 0.000 1.088 57 I CA -0.706 60.679 61.300 0.141 0.000 1.047 57 I CB 2.338 40.388 38.000 0.083 0.000 1.237 57 I HN 0.178 nan 8.210 nan 0.000 0.421 58 L N 4.875 126.261 121.223 0.272 0.000 2.322 58 L HA 0.418 4.758 4.340 -0.001 0.000 0.281 58 L C -0.477 176.551 176.870 0.264 0.000 1.014 58 L CA -0.637 54.383 54.840 0.301 0.000 0.815 58 L CB 1.778 43.986 42.059 0.249 0.000 1.247 58 L HN 0.475 nan 8.230 nan 0.000 0.421 59 D N 3.274 123.851 120.400 0.294 0.000 2.411 59 D HA 0.179 4.818 4.640 -0.001 0.000 0.225 59 D C 0.996 177.465 176.300 0.282 0.000 1.156 59 D CA -0.092 54.038 54.000 0.216 0.000 0.874 59 D CB 1.078 41.959 40.800 0.135 0.000 1.034 59 D HN 0.412 nan 8.370 nan 0.000 0.502 60 L N 3.112 124.472 121.223 0.229 0.000 2.187 60 L HA -0.169 4.171 4.340 -0.001 0.000 0.213 60 L C 1.879 178.860 176.870 0.184 0.000 1.100 60 L CA 0.490 55.471 54.840 0.235 0.000 0.765 60 L CB -0.321 41.819 42.059 0.134 0.000 0.904 60 L HN 0.365 nan 8.230 nan 0.000 0.437 61 N N -0.167 118.604 118.700 0.119 0.000 2.272 61 N HA -0.165 4.575 4.740 -0.001 0.000 0.185 61 N C 1.945 177.485 175.510 0.051 0.000 1.014 61 N CA 1.961 55.053 53.050 0.070 0.000 0.870 61 N CB -0.241 38.271 38.487 0.043 0.000 0.975 61 N HN 0.465 nan 8.380 nan 0.000 0.433 62 T N -2.991 111.586 114.554 0.037 0.000 3.081 62 T HA 0.084 4.433 4.350 -0.001 0.000 0.250 62 T C 0.581 175.175 174.700 -0.176 0.000 1.100 62 T CA 0.076 62.119 62.100 -0.095 0.000 1.038 62 T CB -0.067 68.683 68.868 -0.198 0.000 0.962 62 T HN 0.009 nan 8.240 nan 0.000 0.516 63 Y N 0.489 120.829 120.300 0.067 0.000 2.631 63 Y HA 0.623 5.173 4.550 -0.001 0.000 0.328 63 Y C 0.382 176.328 175.900 0.078 0.000 1.118 63 Y CA -1.346 56.800 58.100 0.078 0.000 1.206 63 Y CB 1.650 40.169 38.460 0.099 0.000 1.337 63 Y HN 0.066 nan 8.280 nan 0.000 0.515 64 N N -0.797 118.076 118.700 0.287 0.000 2.321 64 N HA 0.645 5.384 4.740 -0.001 0.000 0.290 64 N C -2.038 173.571 175.510 0.165 0.000 1.212 64 N CA -0.837 52.325 53.050 0.187 0.000 0.767 64 N CB 2.376 40.958 38.487 0.158 0.000 1.494 64 N HN 0.273 nan 8.380 nan 0.000 0.479 65 V N 0.194 120.153 119.914 0.076 0.000 2.384 65 V HA 0.651 4.771 4.120 -0.001 0.000 0.287 65 V C -0.230 175.958 176.094 0.156 0.000 1.020 65 V CA -0.673 61.666 62.300 0.065 0.000 0.850 65 V CB 0.941 32.626 31.823 -0.230 0.000 0.987 65 V HN 0.248 nan 8.190 nan 0.000 0.436 66 V N 3.151 123.236 119.914 0.285 0.000 2.769 66 V HA 0.871 4.990 4.120 -0.001 0.000 0.312 66 V C 0.522 176.877 176.094 0.434 0.000 1.058 66 V CA -0.373 62.118 62.300 0.318 0.000 0.952 66 V CB 1.732 33.667 31.823 0.187 0.000 1.019 66 V HN 1.153 nan 8.190 nan 0.000 0.445 67 K N 1.017 121.602 120.400 0.307 0.000 2.118 67 K HA 0.898 5.218 4.320 -0.001 0.000 0.254 67 K C -0.136 176.515 176.600 0.085 0.000 0.961 67 K CA -0.301 56.070 56.287 0.141 0.000 0.876 67 K CB 1.671 34.048 32.500 -0.205 0.000 1.077 67 K HN 1.414 nan 8.250 nan 0.000 0.440 68 A N 3.456 126.320 122.820 0.073 0.000 2.394 68 A HA 0.592 4.911 4.320 -0.001 0.000 0.333 68 A C -1.839 175.750 177.584 0.010 0.000 1.397 68 A CA -1.476 50.582 52.037 0.035 0.000 0.884 68 A CB 0.539 19.555 19.000 0.027 0.000 1.147 68 A HN 0.587 nan 8.150 nan 0.000 0.505 69 P HA -0.268 nan 4.420 nan 0.000 0.213 69 P C 1.618 178.905 177.300 -0.022 0.000 1.170 69 P CA 1.570 64.664 63.100 -0.010 0.000 0.902 69 P CB 0.161 31.853 31.700 -0.013 0.000 0.789 70 Q N 0.146 119.927 119.800 -0.032 0.000 2.488 70 Q HA 0.053 4.392 4.340 -0.001 0.000 0.211 70 Q C 1.001 176.956 176.000 -0.076 0.000 0.967 70 Q CA 1.425 57.198 55.803 -0.051 0.000 0.926 70 Q CB -0.913 27.798 28.738 -0.046 0.000 0.992 70 Q HN 0.211 nan 8.270 nan 0.000 0.506 71 G N 0.963 109.722 108.800 -0.069 0.000 2.681 71 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 71 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 71 G C -1.164 173.686 174.900 -0.084 0.000 1.353 71 G CA -0.122 44.920 45.100 -0.096 0.000 0.872 71 G HN 0.402 nan 8.290 nan 0.000 0.557 72 K N -0.027 120.320 120.400 -0.088 0.000 2.572 72 K HA 0.364 4.683 4.320 -0.001 0.000 0.263 72 K C 0.116 176.668 176.600 -0.079 0.000 0.932 72 K CA -0.365 55.860 56.287 -0.104 0.000 0.838 72 K CB 0.907 33.337 32.500 -0.118 0.000 1.366 72 K HN 0.914 nan 8.250 nan 0.000 0.425 73 N N 3.832 122.404 118.700 -0.212 0.000 2.707 73 N HA -0.231 4.508 4.740 -0.001 0.000 0.253 73 N C -0.703 174.828 175.510 0.035 0.000 0.998 73 N CA 1.693 54.601 53.050 -0.238 0.000 0.751 73 N CB -0.682 37.292 38.487 -0.855 0.000 0.920 73 N HN 0.850 nan 8.380 nan 0.000 0.539 74 Q N -4.234 115.548 119.800 -0.030 0.000 2.424 74 Q HA -0.209 4.131 4.340 -0.001 0.000 0.234 74 Q C -0.601 175.328 176.000 -0.120 0.000 0.748 74 Q CA 1.237 57.015 55.803 -0.042 0.000 1.286 74 Q CB -0.605 28.139 28.738 0.009 0.000 1.494 74 Q HN 0.333 nan 8.270 nan 0.000 0.683 75 K N 0.012 120.306 120.400 -0.177 0.000 2.244 75 K HA 0.434 4.754 4.320 -0.001 0.000 0.260 75 K C 0.697 177.062 176.600 -0.390 0.000 0.951 75 K CA -0.415 55.619 56.287 -0.422 0.000 0.826 75 K CB 1.736 33.722 32.500 -0.858 0.000 1.108 75 K HN -0.077 nan 8.250 nan 0.000 0.433 76 S N 1.592 116.975 115.700 -0.528 0.000 2.406 76 S HA 0.075 4.545 4.470 -0.001 0.000 0.228 76 S C 0.019 174.149 174.600 -0.782 0.000 1.020 76 S CA 0.874 58.614 58.200 -0.768 0.000 0.965 76 S CB -0.010 62.460 63.200 -1.216 0.000 0.798 76 S HN 0.422 nan 8.310 nan 0.000 0.488 77 F N 1.116 120.996 119.950 -0.116 0.000 2.434 77 F HA 0.596 5.123 4.527 0.000 0.000 0.355 77 F C -0.202 175.568 175.800 -0.050 0.000 1.115 77 F CA -1.301 56.668 58.000 -0.052 0.000 1.010 77 F CB 1.324 40.319 39.000 -0.009 0.000 1.234 77 F HN -0.160 nan 8.300 nan 0.000 0.439 78 V N 2.617 122.613 119.914 0.137 0.000 3.007 78 V HA 0.857 4.977 4.120 -0.001 0.000 0.311 78 V C -1.368 174.869 176.094 0.238 0.000 1.120 78 V CA -1.107 61.252 62.300 0.099 0.000 0.980 78 V CB 2.157 33.979 31.823 -0.002 0.000 1.033 78 V HN 0.536 nan 8.190 nan 0.000 0.429 79 F N 2.846 122.892 119.950 0.159 0.000 2.579 79 F HA 0.916 5.443 4.527 -0.000 0.000 0.324 79 F C -0.888 175.037 175.800 0.209 0.000 1.058 79 F CA -1.500 56.632 58.000 0.220 0.000 0.944 79 F CB 1.622 40.822 39.000 0.333 0.000 1.245 79 F HN 0.503 nan 8.300 nan 0.000 0.477 80 I N 2.825 123.586 120.570 0.318 0.000 2.498 80 I HA 0.278 4.447 4.170 -0.001 0.000 0.290 80 I C -1.401 174.848 176.117 0.220 0.000 1.032 80 I CA -0.913 60.477 61.300 0.150 0.000 1.073 80 I CB 2.111 40.169 38.000 0.097 0.000 1.251 80 I HN 0.449 nan 8.210 nan 0.000 0.426 81 L N 6.675 127.978 121.223 0.133 0.000 2.288 81 L HA 0.259 4.599 4.340 -0.001 0.000 0.283 81 L C 0.259 177.229 176.870 0.166 0.000 1.072 81 L CA -0.105 54.798 54.840 0.105 0.000 0.862 81 L CB 0.276 42.244 42.059 -0.151 0.000 1.245 81 L HN 0.530 nan 8.230 nan 0.000 0.432 82 E N 4.408 124.758 120.200 0.251 0.000 2.191 82 E HA 0.592 4.942 4.350 -0.001 0.000 0.278 82 E C -2.717 174.077 176.600 0.323 0.000 0.972 82 E CA -2.219 54.340 56.400 0.264 0.000 0.804 82 E CB 1.299 31.091 29.700 0.154 0.000 1.110 82 E HN 0.198 nan 8.360 nan 0.000 0.394 83 P HA 0.135 nan 4.420 nan 0.000 0.276 83 P C 0.290 177.575 177.300 -0.025 0.000 1.244 83 P CA -0.265 62.813 63.100 -0.037 0.000 0.801 83 P CB 0.940 32.560 31.700 -0.132 0.000 1.006 84 K N -0.152 120.197 120.400 -0.084 0.000 2.098 84 K HA 0.166 4.486 4.320 -0.001 0.000 0.203 84 K C 1.443 178.024 176.600 -0.031 0.000 1.051 84 K CA 1.834 58.104 56.287 -0.028 0.000 0.957 84 K CB -1.390 31.093 32.500 -0.028 0.000 0.738 84 K HN 0.709 nan 8.250 nan 0.000 0.447 85 Q N -0.687 119.076 119.800 -0.062 0.000 2.333 85 Q HA 0.617 4.957 4.340 -0.001 0.000 0.265 85 Q C 0.554 176.526 176.000 -0.046 0.000 0.989 85 Q CA 0.237 56.014 55.803 -0.042 0.000 0.842 85 Q CB 0.871 29.582 28.738 -0.043 0.000 1.262 85 Q HN 1.082 nan 8.270 nan 0.000 0.451 86 Q N -0.199 119.590 119.800 -0.018 0.000 1.423 86 Q HA 0.308 4.648 4.340 -0.001 0.000 0.149 86 Q C 1.227 177.231 176.000 0.006 0.000 0.622 86 Q CA 1.444 57.244 55.803 -0.005 0.000 0.651 86 Q CB -0.361 28.373 28.738 -0.006 0.000 1.132 86 Q HN 1.730 nan 8.270 nan 0.000 0.346 87 G N -0.134 108.669 108.800 0.006 0.000 3.102 87 G HA2 0.358 4.317 3.960 -0.001 0.000 0.204 87 G HA3 0.358 4.317 3.960 -0.001 0.000 0.204 87 G C -0.007 174.904 174.900 0.018 0.000 1.155 87 G CA 0.683 45.790 45.100 0.013 0.000 0.931 87 G HN 0.304 nan 8.290 nan 0.000 0.691 88 D N 1.771 122.180 120.400 0.014 0.000 2.307 88 D HA 0.271 4.910 4.640 -0.001 0.000 0.234 88 D C -2.060 174.270 176.300 0.051 0.000 1.308 88 D CA 0.020 54.035 54.000 0.026 0.000 0.886 88 D CB 0.531 41.339 40.800 0.013 0.000 1.202 88 D HN 0.136 nan 8.370 nan 0.000 0.479 89 P HA 0.382 nan 4.420 nan 0.000 0.285 89 P C -2.688 174.676 177.300 0.106 0.000 1.269 89 P CA -1.549 61.589 63.100 0.063 0.000 0.844 89 P CB 0.481 32.201 31.700 0.033 0.000 1.094 90 P HA 0.190 nan 4.420 nan 0.000 0.279 90 P C -0.921 176.356 177.300 -0.037 0.000 1.239 90 P CA -0.145 62.993 63.100 0.063 0.000 0.789 90 P CB 0.453 32.176 31.700 0.038 0.000 0.933 91 V N 3.129 122.963 119.914 -0.133 0.000 2.394 91 V HA 0.249 4.369 4.120 -0.001 0.000 0.282 91 V C 0.317 176.157 176.094 -0.423 0.000 1.031 91 V CA -0.359 61.729 62.300 -0.353 0.000 0.881 91 V CB 0.936 32.461 31.823 -0.495 0.000 0.982 91 V HN 0.496 nan 8.190 nan 0.000 0.451 92 E N 4.547 124.468 120.200 -0.465 0.000 2.129 92 E HA 0.522 4.871 4.350 -0.001 0.000 0.268 92 E C -1.320 175.022 176.600 -0.430 0.000 0.900 92 E CA -0.246 55.954 56.400 -0.333 0.000 0.755 92 E CB 1.602 31.220 29.700 -0.136 0.000 1.117 92 E HN 0.522 nan 8.360 nan 0.000 0.410 93 F N 1.520 121.234 119.950 -0.392 0.000 2.497 93 F HA 0.766 5.293 4.527 0.000 0.000 0.331 93 F C 0.419 175.956 175.800 -0.437 0.000 1.060 93 F CA -0.746 56.932 58.000 -0.536 0.000 0.989 93 F CB 1.698 39.941 39.000 -1.262 0.000 1.245 93 F HN 0.429 nan 8.300 nan 0.000 0.486 94 A N 0.612 123.370 122.820 -0.104 0.000 2.604 94 A HA 0.708 5.027 4.320 -0.001 0.000 0.295 94 A C -0.766 176.849 177.584 0.051 0.000 1.067 94 A CA -0.461 51.470 52.037 -0.176 0.000 0.683 94 A CB 1.502 20.073 19.000 -0.714 0.000 1.281 94 A HN 0.783 nan 8.150 nan 0.000 0.407 95 T N -2.047 112.588 114.554 0.134 0.000 2.907 95 T HA 0.557 4.907 4.350 -0.001 0.000 0.290 95 T C -0.238 174.639 174.700 0.296 0.000 1.066 95 T CA -0.157 62.078 62.100 0.225 0.000 1.012 95 T CB 1.605 70.568 68.868 0.158 0.000 1.184 95 T HN 0.409 nan 8.240 nan 0.000 0.522 96 D N 0.425 121.002 120.400 0.295 0.000 2.106 96 D HA 0.074 4.714 4.640 -0.001 0.000 0.203 96 D C 0.430 176.886 176.300 0.261 0.000 0.977 96 D CA 1.024 55.195 54.000 0.285 0.000 0.844 96 D CB 0.249 41.193 40.800 0.239 0.000 1.002 96 D HN 0.451 nan 8.370 nan 0.000 0.461 97 K N 0.901 121.366 120.400 0.107 0.000 2.110 97 K HA 0.165 4.485 4.320 -0.001 0.000 0.263 97 K C 0.870 177.220 176.600 -0.415 0.000 0.975 97 K CA -0.348 55.896 56.287 -0.071 0.000 0.895 97 K CB 3.042 35.526 32.500 -0.028 0.000 1.060 97 K HN -0.217 nan 8.250 nan 0.000 0.448 98 V N 3.484 122.837 119.914 -0.935 0.000 2.392 98 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 98 V C 1.883 177.753 176.094 -0.372 0.000 1.059 98 V CA 2.125 63.761 62.300 -1.106 0.000 1.051 98 V CB -0.400 30.841 31.823 -0.969 0.000 0.658 98 V HN 0.893 nan 8.190 nan 0.000 0.455 99 E N 0.039 120.112 120.200 -0.212 0.000 2.085 99 E HA -0.318 4.032 4.350 -0.001 0.000 0.194 99 E C 1.940 178.594 176.600 0.091 0.000 0.994 99 E CA 1.999 58.371 56.400 -0.047 0.000 0.801 99 E CB -0.578 29.095 29.700 -0.045 0.000 0.743 99 E HN 0.810 nan 8.360 nan 0.000 0.453 100 E N 0.988 121.234 120.200 0.077 0.000 2.051 100 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 100 E C 2.179 178.955 176.600 0.294 0.000 0.991 100 E CA 1.025 57.554 56.400 0.215 0.000 0.799 100 E CB -0.276 29.564 29.700 0.234 0.000 0.748 100 E HN 0.104 nan 8.360 nan 0.000 0.449 101 L N 0.819 122.148 121.223 0.177 0.000 2.064 101 L HA -0.239 4.101 4.340 -0.001 0.000 0.216 101 L C 2.063 179.046 176.870 0.189 0.000 1.077 101 L CA 1.798 56.757 54.840 0.198 0.000 0.766 101 L CB -0.685 41.450 42.059 0.126 0.000 0.890 101 L HN 0.165 nan 8.230 nan 0.000 0.435 102 F N 0.132 120.094 119.950 0.021 0.000 2.186 102 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 102 F C 2.446 178.277 175.800 0.052 0.000 1.090 102 F CA 1.760 59.770 58.000 0.017 0.000 1.307 102 F CB -0.262 38.715 39.000 -0.039 0.000 1.019 102 F HN 0.283 nan 8.300 nan 0.000 0.489 103 E N -0.943 119.325 120.200 0.114 0.000 2.204 103 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 103 E C 1.677 178.139 176.600 -0.229 0.000 0.989 103 E CA 1.351 57.710 56.400 -0.069 0.000 0.824 103 E CB -0.208 29.492 29.700 0.000 0.000 0.756 103 E HN 0.586 nan 8.360 nan 0.000 0.477 104 W N -0.531 120.631 121.300 -0.230 0.000 2.674 104 W HA 0.049 4.710 4.660 0.001 0.000 0.298 104 W C 1.951 178.204 176.519 -0.443 0.000 1.115 104 W CA 0.084 57.226 57.345 -0.338 0.000 1.532 104 W CB -1.041 28.177 29.460 -0.404 0.000 1.142 104 W HN 0.019 nan 8.180 nan 0.000 0.528 105 F N 1.732 121.453 119.950 -0.381 0.000 2.063 105 F HA -0.445 4.081 4.527 -0.001 0.000 0.297 105 F C 2.523 178.130 175.800 -0.322 0.000 1.099 105 F CA 2.423 60.180 58.000 -0.404 0.000 1.220 105 F CB -0.597 38.233 39.000 -0.283 0.000 0.972 105 F HN -0.112 nan 8.300 nan 0.000 0.487 106 Q N 0.289 119.962 119.800 -0.212 0.000 2.014 106 Q HA -0.204 4.136 4.340 -0.001 0.000 0.207 106 Q C 2.497 178.335 176.000 -0.270 0.000 0.993 106 Q CA 2.152 57.773 55.803 -0.304 0.000 0.850 106 Q CB -1.088 27.338 28.738 -0.520 0.000 0.916 106 Q HN 0.454 nan 8.270 nan 0.000 0.417 107 S N 0.816 116.351 115.700 -0.276 0.000 2.365 107 S HA -0.159 4.311 4.470 -0.001 0.000 0.225 107 S C 2.066 176.549 174.600 -0.195 0.000 1.039 107 S CA 1.355 59.416 58.200 -0.232 0.000 1.033 107 S CB -0.356 62.671 63.200 -0.289 0.000 0.887 107 S HN 0.334 nan 8.310 nan 0.000 0.447 108 I N 0.563 120.995 120.570 -0.231 0.000 2.315 108 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 108 I C 2.740 178.738 176.117 -0.198 0.000 1.117 108 I CA 1.084 62.267 61.300 -0.194 0.000 1.404 108 I CB -0.243 37.618 38.000 -0.230 0.000 1.071 108 I HN 0.162 nan 8.210 nan 0.000 0.419 109 R N 1.015 121.329 120.500 -0.310 0.000 2.119 109 R HA -0.096 4.244 4.340 -0.001 0.000 0.222 109 R C 2.095 178.370 176.300 -0.043 0.000 1.088 109 R CA 1.234 57.209 56.100 -0.208 0.000 0.984 109 R CB -0.136 29.951 30.300 -0.354 0.000 0.884 109 R HN 0.370 nan 8.270 nan 0.000 0.447 110 E N 0.417 120.573 120.200 -0.072 0.000 2.482 110 E HA -0.047 4.303 4.350 -0.001 0.000 0.200 110 E C 1.215 177.804 176.600 -0.018 0.000 1.147 110 E CA 0.744 57.130 56.400 -0.024 0.000 0.912 110 E CB -0.499 29.168 29.700 -0.055 0.000 0.938 110 E HN 0.462 nan 8.360 nan 0.000 0.519 111 I N -1.798 118.764 120.570 -0.014 0.000 4.866 111 I HA -0.021 4.149 4.170 -0.001 0.000 0.325 111 I C 2.490 178.619 176.117 0.020 0.000 1.240 111 I CA 1.137 62.433 61.300 -0.006 0.000 1.355 111 I CB 1.132 39.120 38.000 -0.019 0.000 1.395 111 I HN 0.388 nan 8.210 nan 0.000 0.479 112 T N -2.299 112.282 114.554 0.045 0.000 2.983 112 T HA -0.106 4.244 4.350 -0.001 0.000 0.250 112 T C 1.005 175.785 174.700 0.132 0.000 1.037 112 T CA 0.208 62.359 62.100 0.084 0.000 1.142 112 T CB -0.148 68.783 68.868 0.105 0.000 0.876 112 T HN 0.344 nan 8.240 nan 0.000 0.455 113 W N 3.699 124.973 121.300 -0.043 0.000 1.611 113 W HA 0.479 5.138 4.660 -0.001 0.000 0.395 113 W C 0.000 176.503 176.519 -0.027 0.000 0.698 113 W CA -1.135 56.192 57.345 -0.029 0.000 1.845 113 W CB -0.152 29.288 29.460 -0.033 0.000 1.818 113 W HN 0.213 nan 8.180 nan 0.000 0.270 114 K N 0.000 120.327 120.400 -0.121 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 114 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 114 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543