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_I DATA FIRST_RESID 7 DATA SEQUENCE KQQGELYMWD SIDQKWTRHF CAIADAKLSF SDDIEQXXXX XXXXXSLCRG DATA SEQUENCE ILDLNTYNVV KAPQGKNQKS FVFILEPKQQ GDPPVEFATD 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 0.000 176.506 176.600 -0.156 0.000 0.988 7 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 7 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 8 Q N 2.106 121.770 119.800 -0.228 0.000 2.278 8 Q HA 0.634 4.980 4.340 0.009 0.000 0.257 8 Q C -0.476 175.264 176.000 -0.433 0.000 0.928 8 Q CA -0.191 55.361 55.803 -0.418 0.000 0.932 8 Q CB 1.226 29.618 28.738 -0.576 0.000 1.221 8 Q HN 0.793 nan 8.270 nan 0.000 0.434 9 Q N 2.389 121.923 119.800 -0.445 0.000 2.646 9 Q HA 0.596 4.942 4.340 0.009 0.000 0.260 9 Q C -1.733 174.222 176.000 -0.075 0.000 0.975 9 Q CA -0.009 55.649 55.803 -0.240 0.000 0.936 9 Q CB 0.817 29.488 28.738 -0.111 0.000 1.591 9 Q HN 0.836 nan 8.270 nan 0.000 0.412 10 G N 1.878 110.714 108.800 0.060 0.000 2.341 10 G HA2 0.356 4.322 3.960 0.009 0.000 0.299 10 G HA3 0.356 4.322 3.960 0.009 0.000 0.299 10 G C -1.603 173.333 174.900 0.061 0.000 1.274 10 G CA -0.140 45.042 45.100 0.137 0.000 0.853 10 G HN 0.827 nan 8.290 nan 0.000 0.493 11 E N -0.595 119.683 120.200 0.129 0.000 2.343 11 E HA 0.657 5.012 4.350 0.009 0.000 0.269 11 E C -0.648 175.910 176.600 -0.070 0.000 1.047 11 E CA -0.512 55.921 56.400 0.054 0.000 0.874 11 E CB 1.247 30.981 29.700 0.056 0.000 1.033 11 E HN 0.451 nan 8.360 nan 0.000 0.409 12 L N 2.494 123.635 121.223 -0.136 0.000 2.376 12 L HA 0.431 4.776 4.340 0.009 0.000 0.258 12 L C -1.032 175.757 176.870 -0.133 0.000 1.013 12 L CA -1.347 53.369 54.840 -0.207 0.000 0.822 12 L CB 1.687 43.547 42.059 -0.332 0.000 1.388 12 L HN 0.687 nan 8.230 nan 0.000 0.413 13 Y N 1.079 121.404 120.300 0.043 0.000 2.310 13 Y HA 0.522 5.076 4.550 0.007 0.000 0.326 13 Y C 0.231 176.256 175.900 0.208 0.000 1.151 13 Y CA -0.256 57.927 58.100 0.140 0.000 1.195 13 Y CB 1.510 39.923 38.460 -0.078 0.000 1.210 13 Y HN 0.296 nan 8.280 nan 0.000 0.483 14 M N 2.905 122.752 119.600 0.412 0.000 2.464 14 M HA 0.184 4.670 4.480 0.009 0.000 0.308 14 M C -1.247 175.182 176.300 0.214 0.000 1.127 14 M CA -0.533 54.787 55.300 0.032 0.000 0.913 14 M CB 2.445 34.649 32.600 -0.660 0.000 1.689 14 M HN 0.715 nan 8.290 nan 0.000 0.445 15 W N 3.982 125.078 121.300 -0.340 0.000 2.332 15 W HA 0.218 4.883 4.660 0.007 0.000 0.306 15 W C -1.036 175.215 176.519 -0.446 0.000 1.149 15 W CA -0.207 56.718 57.345 -0.700 0.000 1.271 15 W CB 0.777 29.647 29.460 -0.983 0.000 1.243 15 W HN 0.568 nan 8.180 nan 0.000 0.459 16 D N 3.718 123.591 120.400 -0.878 0.000 2.380 16 D HA 0.040 4.685 4.640 0.009 0.000 0.230 16 D C 1.234 176.865 176.300 -1.115 0.000 1.154 16 D CA -0.008 53.541 54.000 -0.751 0.000 0.859 16 D CB 1.237 41.779 40.800 -0.429 0.000 1.045 16 D HN 0.329 nan 8.370 nan 0.000 0.495 17 S N 2.735 117.940 115.700 -0.826 0.000 2.595 17 S HA -0.093 4.382 4.470 0.009 0.000 0.235 17 S C 1.521 175.874 174.600 -0.412 0.000 0.974 17 S CA 0.006 57.827 58.200 -0.633 0.000 0.942 17 S CB 0.036 63.072 63.200 -0.273 0.000 0.766 17 S HN 0.432 nan 8.310 nan 0.000 0.536 18 I N 2.814 123.149 120.570 -0.391 0.000 2.731 18 I HA 0.077 4.253 4.170 0.009 0.000 0.235 18 I C 1.487 177.450 176.117 -0.257 0.000 1.064 18 I CA 0.547 61.696 61.300 -0.252 0.000 1.439 18 I CB -0.653 37.239 38.000 -0.180 0.000 1.255 18 I HN 0.106 nan 8.210 nan 0.000 0.446 19 D N 1.311 121.545 120.400 -0.277 0.000 2.392 19 D HA -0.093 4.553 4.640 0.009 0.000 0.228 19 D C 0.296 176.421 176.300 -0.292 0.000 1.003 19 D CA 0.303 54.168 54.000 -0.226 0.000 0.917 19 D CB -0.183 40.512 40.800 -0.175 0.000 0.890 19 D HN 0.350 nan 8.370 nan 0.000 0.532 20 Q N -1.328 118.172 119.800 -0.499 0.000 2.435 20 Q HA -0.214 4.132 4.340 0.009 0.000 0.312 20 Q C 0.165 175.871 176.000 -0.490 0.000 1.333 20 Q CA 1.329 56.776 55.803 -0.594 0.000 0.883 20 Q CB -2.363 26.286 28.738 -0.147 0.000 1.170 20 Q HN 0.575 nan 8.270 nan 0.000 0.443 21 K N -0.595 119.384 120.400 -0.701 0.000 2.512 21 K HA 0.648 4.973 4.320 0.009 0.000 0.263 21 K C -1.162 175.339 176.600 -0.164 0.000 0.966 21 K CA -0.572 55.593 56.287 -0.205 0.000 0.851 21 K CB 0.864 33.331 32.500 -0.056 0.000 1.395 21 K HN 0.200 nan 8.250 nan 0.000 0.440 22 W N 1.642 123.080 121.300 0.230 0.000 2.376 22 W HA 0.537 5.202 4.660 0.008 0.000 0.322 22 W C 0.605 177.268 176.519 0.240 0.000 1.160 22 W CA 0.112 57.617 57.345 0.267 0.000 1.218 22 W CB 2.072 31.654 29.460 0.203 0.000 1.205 22 W HN 0.789 nan 8.180 nan 0.000 0.559 23 T N 0.150 115.040 114.554 0.560 0.000 2.900 23 T HA 0.584 4.939 4.350 0.009 0.000 0.295 23 T C -0.625 174.411 174.700 0.560 0.000 1.044 23 T CA -1.344 61.028 62.100 0.454 0.000 0.995 23 T CB 1.561 70.644 68.868 0.358 0.000 1.072 23 T HN 0.330 nan 8.240 nan 0.000 0.473 24 R N 1.769 122.437 120.500 0.280 0.000 2.221 24 R HA 0.412 4.757 4.340 0.009 0.000 0.327 24 R C -0.165 176.197 176.300 0.102 0.000 1.033 24 R CA -0.493 55.698 56.100 0.152 0.000 0.887 24 R CB 0.380 30.673 30.300 -0.012 0.000 1.057 24 R HN 0.676 nan 8.270 nan 0.000 0.455 25 H N 2.387 121.510 119.070 0.088 0.000 2.637 25 H HA 0.150 4.711 4.556 0.010 0.000 0.363 25 H C -1.074 174.364 175.328 0.184 0.000 1.131 25 H CA -0.925 55.231 56.048 0.180 0.000 1.183 25 H CB 2.260 32.185 29.762 0.272 0.000 1.637 25 H HN 0.430 nan 8.280 nan 0.000 0.531 26 F N 2.859 122.934 119.950 0.208 0.000 2.424 26 F HA 0.327 4.858 4.527 0.008 0.000 0.356 26 F C -0.560 175.370 175.800 0.217 0.000 1.110 26 F CA -0.407 57.695 58.000 0.170 0.000 1.161 26 F CB 0.247 39.317 39.000 0.117 0.000 1.115 26 F HN 0.434 nan 8.300 nan 0.000 0.507 27 C N 4.446 123.438 119.300 -0.514 0.000 2.667 27 C HA 0.993 5.458 4.460 0.009 0.000 0.323 27 C C -0.130 174.679 174.990 -0.302 0.000 1.214 27 C CA -0.640 58.245 59.018 -0.223 0.000 1.721 27 C CB 0.829 28.507 27.740 -0.104 0.000 2.275 27 C HN 1.090 nan 8.230 nan 0.000 0.491 28 A N 0.944 123.766 122.820 0.003 0.000 2.594 28 A HA 0.876 5.201 4.320 0.009 0.000 0.295 28 A C -1.566 176.072 177.584 0.090 0.000 1.071 28 A CA -0.352 51.703 52.037 0.030 0.000 0.685 28 A CB 0.877 19.914 19.000 0.061 0.000 1.285 28 A HN 0.786 nan 8.150 nan 0.000 0.405 29 I N 1.353 121.937 120.570 0.024 0.000 2.410 29 I HA 0.591 4.766 4.170 0.009 0.000 0.286 29 I C 0.184 176.302 176.117 0.002 0.000 1.009 29 I CA -0.315 60.996 61.300 0.019 0.000 1.111 29 I CB 1.727 39.708 38.000 -0.032 0.000 1.262 29 I HN 0.817 nan 8.210 nan 0.000 0.443 30 A N 4.243 127.080 122.820 0.027 0.000 2.386 30 A HA 0.740 5.066 4.320 0.009 0.000 0.311 30 A C -0.252 177.346 177.584 0.023 0.000 1.068 30 A CA -0.305 51.744 52.037 0.021 0.000 0.743 30 A CB 1.223 20.243 19.000 0.034 0.000 1.258 30 A HN 0.814 nan 8.150 nan 0.000 0.429 31 D N 0.474 120.882 120.400 0.013 0.000 3.771 31 D HA -0.276 4.370 4.640 0.009 0.000 0.145 31 D C 0.910 177.220 176.300 0.017 0.000 0.892 31 D CA 3.069 57.078 54.000 0.014 0.000 1.080 31 D CB -0.829 39.985 40.800 0.023 0.000 0.498 31 D HN 1.421 nan 8.370 nan 0.000 0.499 32 A N -0.210 122.629 122.820 0.031 0.000 2.701 32 A HA 0.603 4.928 4.320 0.009 0.000 0.297 32 A C 0.209 177.833 177.584 0.067 0.000 1.197 32 A CA 0.894 52.956 52.037 0.041 0.000 0.963 32 A CB -0.117 18.906 19.000 0.039 0.000 1.175 32 A HN 0.585 nan 8.150 nan 0.000 0.531 33 K N 0.209 120.650 120.400 0.069 0.000 2.324 33 K HA 0.760 5.085 4.320 0.009 0.000 0.253 33 K C -1.152 175.512 176.600 0.106 0.000 0.932 33 K CA -0.455 55.890 56.287 0.097 0.000 0.799 33 K CB 1.407 33.961 32.500 0.090 0.000 1.154 33 K HN 0.488 nan 8.250 nan 0.000 0.425 34 L N 2.780 124.087 121.223 0.140 0.000 2.305 34 L HA 0.577 4.922 4.340 0.009 0.000 0.284 34 L C 0.045 177.053 176.870 0.229 0.000 1.013 34 L CA -0.604 54.331 54.840 0.158 0.000 0.819 34 L CB 1.730 43.864 42.059 0.124 0.000 1.227 34 L HN 0.952 nan 8.230 nan 0.000 0.417 35 S N 4.094 119.923 115.700 0.215 0.000 2.501 35 S HA 0.744 5.219 4.470 0.009 0.000 0.301 35 S C -0.730 174.064 174.600 0.323 0.000 1.096 35 S CA -0.655 57.681 58.200 0.228 0.000 1.063 35 S CB 1.652 64.937 63.200 0.141 0.000 1.042 35 S HN 0.493 nan 8.310 nan 0.000 0.494 36 F N -0.003 120.041 119.950 0.157 0.000 2.569 36 F HA 0.794 5.326 4.527 0.008 0.000 0.312 36 F C -0.101 175.843 175.800 0.239 0.000 1.109 36 F CA -0.932 57.187 58.000 0.198 0.000 0.919 36 F CB 1.132 40.252 39.000 0.199 0.000 1.211 36 F HN 0.737 nan 8.300 nan 0.000 0.446 37 S N 1.240 117.140 115.700 0.333 0.000 2.671 37 S HA 0.405 4.880 4.470 0.009 0.000 0.272 37 S C -0.440 174.305 174.600 0.241 0.000 1.174 37 S CA -0.792 57.527 58.200 0.198 0.000 1.004 37 S CB 0.880 64.216 63.200 0.226 0.000 1.077 37 S HN 0.697 nan 8.310 nan 0.000 0.553 38 D N 0.734 121.190 120.400 0.093 0.000 2.377 38 D HA 0.151 4.796 4.640 0.009 0.000 0.245 38 D C -0.332 175.880 176.300 -0.146 0.000 1.196 38 D CA -0.042 53.974 54.000 0.025 0.000 0.962 38 D CB 0.265 41.067 40.800 0.003 0.000 1.127 38 D HN 0.640 nan 8.370 nan 0.000 0.471 39 D N 1.112 121.357 120.400 -0.258 0.000 2.536 39 D HA -0.097 4.549 4.640 0.009 0.000 0.260 39 D C 1.363 177.580 176.300 -0.138 0.000 1.270 39 D CA 0.086 53.899 54.000 -0.312 0.000 0.934 39 D CB -0.071 40.631 40.800 -0.163 0.000 1.129 39 D HN 0.379 nan 8.370 nan 0.000 0.533 40 I N 0.650 121.156 120.570 -0.107 0.000 3.334 40 I HA -0.023 4.152 4.170 0.009 0.000 0.282 40 I C 1.047 177.155 176.117 -0.014 0.000 1.313 40 I CA 0.556 61.839 61.300 -0.028 0.000 1.396 40 I CB 0.052 38.063 38.000 0.018 0.000 1.054 40 I HN 0.215 nan 8.210 nan 0.000 0.495 41 E N 1.276 121.466 120.200 -0.018 0.000 2.276 41 E HA 0.010 4.365 4.350 0.009 0.000 0.193 41 E C 1.616 178.216 176.600 -0.000 0.000 0.983 41 E CA 0.606 57.009 56.400 0.005 0.000 0.861 41 E CB 0.131 29.847 29.700 0.026 0.000 0.817 41 E HN 0.775 nan 8.360 nan 0.000 0.485 53 L N 2.875 124.097 121.223 -0.001 0.000 2.629 53 L HA 0.586 4.931 4.340 0.009 0.000 0.230 53 L C 0.030 176.933 176.870 0.054 0.000 1.151 53 L CA 0.338 55.194 54.840 0.027 0.000 0.924 53 L CB 0.175 42.229 42.059 -0.009 0.000 1.137 53 L HN 0.682 nan 8.230 nan 0.000 0.457 54 C N -0.116 119.182 119.300 -0.004 0.000 2.945 54 C HA 0.331 4.796 4.460 0.009 0.000 0.216 54 C C 1.776 176.676 174.990 -0.151 0.000 1.319 54 C CA 0.083 59.070 59.018 -0.053 0.000 1.036 54 C CB -0.500 27.233 27.740 -0.012 0.000 1.871 54 C HN 0.557 nan 8.230 nan 0.000 0.660 55 R N 0.473 120.839 120.500 -0.224 0.000 2.285 55 R HA 0.483 4.828 4.340 0.009 0.000 0.213 55 R C 0.961 177.015 176.300 -0.411 0.000 1.068 55 R CA 1.420 57.374 56.100 -0.245 0.000 1.004 55 R CB -0.316 29.895 30.300 -0.149 0.000 0.873 55 R HN 1.157 nan 8.270 nan 0.000 0.467 56 G N -1.333 107.046 108.800 -0.703 0.000 2.667 56 G HA2 0.551 4.517 3.960 0.009 0.000 0.294 56 G HA3 0.551 4.517 3.960 0.009 0.000 0.294 56 G C -1.561 173.151 174.900 -0.313 0.000 1.467 56 G CA -0.517 44.218 45.100 -0.609 0.000 0.852 56 G HN 0.164 nan 8.290 nan 0.000 0.521 57 I N 1.045 121.633 120.570 0.029 0.000 2.534 57 I HA 0.408 4.583 4.170 0.009 0.000 0.288 57 I C -0.723 175.535 176.117 0.235 0.000 1.077 57 I CA -0.707 60.679 61.300 0.143 0.000 1.051 57 I CB 2.282 40.332 38.000 0.085 0.000 1.234 57 I HN 0.177 nan 8.210 nan 0.000 0.425 58 L N 4.917 126.306 121.223 0.278 0.000 2.329 58 L HA 0.420 4.765 4.340 0.009 0.000 0.279 58 L C -0.385 176.643 176.870 0.263 0.000 1.014 58 L CA -0.625 54.395 54.840 0.302 0.000 0.814 58 L CB 1.636 43.841 42.059 0.243 0.000 1.257 58 L HN 0.475 nan 8.230 nan 0.000 0.424 59 D N 3.162 123.738 120.400 0.293 0.000 2.411 59 D HA 0.180 4.825 4.640 0.009 0.000 0.225 59 D C 0.979 177.446 176.300 0.280 0.000 1.156 59 D CA -0.096 54.031 54.000 0.212 0.000 0.874 59 D CB 1.110 41.989 40.800 0.131 0.000 1.034 59 D HN 0.414 nan 8.370 nan 0.000 0.502 60 L N 3.157 124.515 121.223 0.224 0.000 2.187 60 L HA -0.167 4.178 4.340 0.009 0.000 0.213 60 L C 1.870 178.840 176.870 0.166 0.000 1.100 60 L CA 0.484 55.456 54.840 0.221 0.000 0.765 60 L CB -0.327 41.803 42.059 0.119 0.000 0.904 60 L HN 0.368 nan 8.230 nan 0.000 0.437 61 N N -0.146 118.617 118.700 0.106 0.000 2.272 61 N HA -0.165 4.580 4.740 0.009 0.000 0.185 61 N C 1.952 177.483 175.510 0.034 0.000 1.014 61 N CA 1.979 55.064 53.050 0.057 0.000 0.870 61 N CB -0.248 38.262 38.487 0.038 0.000 0.975 61 N HN 0.470 nan 8.380 nan 0.000 0.433 62 T N -3.024 111.542 114.554 0.019 0.000 3.065 62 T HA 0.084 4.439 4.350 0.009 0.000 0.252 62 T C 0.611 175.186 174.700 -0.208 0.000 1.099 62 T CA 0.063 62.093 62.100 -0.116 0.000 1.063 62 T CB -0.068 68.673 68.868 -0.211 0.000 0.948 62 T HN 0.008 nan 8.240 nan 0.000 0.506 63 Y N 0.592 120.916 120.300 0.041 0.000 2.602 63 Y HA 0.623 5.179 4.550 0.010 0.000 0.330 63 Y C 0.412 176.331 175.900 0.032 0.000 1.114 63 Y CA -1.319 56.809 58.100 0.047 0.000 1.182 63 Y CB 1.571 40.075 38.460 0.074 0.000 1.305 63 Y HN 0.071 nan 8.280 nan 0.000 0.502 64 N N -0.783 118.064 118.700 0.246 0.000 2.262 64 N HA 0.643 5.388 4.740 0.009 0.000 0.295 64 N C -2.035 173.548 175.510 0.121 0.000 1.161 64 N CA -0.836 52.291 53.050 0.128 0.000 0.767 64 N CB 2.366 40.907 38.487 0.089 0.000 1.499 64 N HN 0.277 nan 8.380 nan 0.000 0.476 65 V N 0.177 120.105 119.914 0.024 0.000 2.384 65 V HA 0.651 4.776 4.120 0.009 0.000 0.287 65 V C -0.248 175.923 176.094 0.129 0.000 1.020 65 V CA -0.686 61.623 62.300 0.016 0.000 0.850 65 V CB 0.937 32.575 31.823 -0.309 0.000 0.987 65 V HN 0.248 nan 8.190 nan 0.000 0.436 66 V N 3.682 123.777 119.914 0.303 0.000 2.769 66 V HA 0.562 4.688 4.120 0.009 0.000 0.312 66 V C 0.059 176.444 176.094 0.485 0.000 1.058 66 V CA -0.859 61.660 62.300 0.364 0.000 0.952 66 V CB 1.969 33.913 31.823 0.202 0.000 1.019 66 V HN 0.951 nan 8.190 nan 0.000 0.445 67 K N 1.618 122.185 120.400 0.279 0.000 2.118 67 K HA 0.789 5.115 4.320 0.009 0.000 0.254 67 K C -0.503 176.108 176.600 0.019 0.000 0.961 67 K CA -0.578 55.716 56.287 0.011 0.000 0.876 67 K CB 1.675 33.858 32.500 -0.528 0.000 1.077 67 K HN 0.868 nan 8.250 nan 0.000 0.440 68 A N 5.075 127.909 122.820 0.022 0.000 2.394 68 A HA 0.340 4.665 4.320 0.009 0.000 0.333 68 A C -2.168 175.412 177.584 -0.006 0.000 1.397 68 A CA -1.660 50.384 52.037 0.011 0.000 0.884 68 A CB 0.545 19.552 19.000 0.011 0.000 1.147 68 A HN 0.591 nan 8.150 nan 0.000 0.505 69 P HA -0.270 nan 4.420 nan 0.000 0.213 69 P C 1.633 178.926 177.300 -0.012 0.000 1.170 69 P CA 1.583 64.682 63.100 -0.002 0.000 0.902 69 P CB 0.123 31.823 31.700 -0.000 0.000 0.789 70 Q N 0.264 120.049 119.800 -0.024 0.000 2.437 70 Q HA 0.023 4.368 4.340 0.009 0.000 0.210 70 Q C 1.025 176.983 176.000 -0.070 0.000 0.972 70 Q CA 1.515 57.293 55.803 -0.043 0.000 0.903 70 Q CB -1.022 27.692 28.738 -0.040 0.000 0.967 70 Q HN 0.232 nan 8.270 nan 0.000 0.486 71 G N 0.914 109.674 108.800 -0.066 0.000 2.632 71 G HA2 -0.228 3.737 3.960 0.009 0.000 0.224 71 G HA3 -0.228 3.737 3.960 0.009 0.000 0.224 71 G C -1.127 173.723 174.900 -0.084 0.000 1.341 71 G CA -0.111 44.932 45.100 -0.094 0.000 0.880 71 G HN 0.418 nan 8.290 nan 0.000 0.566 72 K N -0.085 120.261 120.400 -0.089 0.000 2.572 72 K HA 0.362 4.687 4.320 0.009 0.000 0.263 72 K C 0.050 176.601 176.600 -0.082 0.000 0.932 72 K CA -0.345 55.879 56.287 -0.106 0.000 0.838 72 K CB 0.895 33.321 32.500 -0.122 0.000 1.366 72 K HN 0.935 nan 8.250 nan 0.000 0.425 73 N N 2.401 120.971 118.700 -0.216 0.000 2.699 73 N HA -0.326 4.419 4.740 0.009 0.000 0.256 73 N C 0.172 175.707 175.510 0.042 0.000 0.993 73 N CA 1.720 54.621 53.050 -0.248 0.000 0.759 73 N CB -1.105 36.830 38.487 -0.921 0.000 0.906 73 N HN 0.981 nan 8.380 nan 0.000 0.541 74 Q N -3.375 116.411 119.800 -0.025 0.000 2.416 74 Q HA -0.265 4.080 4.340 0.009 0.000 0.235 74 Q C -0.043 175.894 176.000 -0.104 0.000 0.773 74 Q CA 2.159 57.942 55.803 -0.033 0.000 1.286 74 Q CB -1.454 27.294 28.738 0.016 0.000 1.556 74 Q HN 0.462 nan 8.270 nan 0.000 0.650 75 K N -0.189 120.115 120.400 -0.160 0.000 2.244 75 K HA 0.648 4.973 4.320 0.009 0.000 0.260 75 K C 0.861 177.232 176.600 -0.381 0.000 0.951 75 K CA -0.177 55.864 56.287 -0.409 0.000 0.826 75 K CB 1.671 33.661 32.500 -0.850 0.000 1.108 75 K HN 0.234 nan 8.250 nan 0.000 0.433 76 S N 1.558 116.948 115.700 -0.518 0.000 2.414 76 S HA 0.091 4.567 4.470 0.009 0.000 0.227 76 S C -0.007 174.138 174.600 -0.759 0.000 1.022 76 S CA 0.821 58.572 58.200 -0.748 0.000 0.958 76 S CB 0.006 62.483 63.200 -1.205 0.000 0.797 76 S HN 0.421 nan 8.310 nan 0.000 0.493 77 F N 1.195 121.084 119.950 -0.103 0.000 2.434 77 F HA 0.593 5.124 4.527 0.008 0.000 0.355 77 F C -0.212 175.555 175.800 -0.055 0.000 1.115 77 F CA -1.295 56.682 58.000 -0.039 0.000 1.010 77 F CB 1.307 40.320 39.000 0.022 0.000 1.234 77 F HN -0.160 nan 8.300 nan 0.000 0.439 78 V N 2.510 122.494 119.914 0.117 0.000 2.925 78 V HA 0.856 4.981 4.120 0.009 0.000 0.311 78 V C -1.382 174.830 176.094 0.197 0.000 1.104 78 V CA -1.123 61.222 62.300 0.075 0.000 0.954 78 V CB 2.147 33.958 31.823 -0.020 0.000 1.022 78 V HN 0.522 nan 8.190 nan 0.000 0.427 79 F N 2.872 122.896 119.950 0.123 0.000 2.579 79 F HA 0.910 5.442 4.527 0.009 0.000 0.324 79 F C -0.883 175.034 175.800 0.195 0.000 1.058 79 F CA -1.489 56.621 58.000 0.184 0.000 0.944 79 F CB 1.620 40.798 39.000 0.297 0.000 1.245 79 F HN 0.496 nan 8.300 nan 0.000 0.477 80 I N 3.024 123.780 120.570 0.309 0.000 2.498 80 I HA 0.267 4.442 4.170 0.009 0.000 0.290 80 I C -1.308 174.937 176.117 0.213 0.000 1.032 80 I CA -0.922 60.466 61.300 0.146 0.000 1.073 80 I CB 2.045 40.101 38.000 0.094 0.000 1.251 80 I HN 0.453 nan 8.210 nan 0.000 0.426 81 L N 6.850 128.150 121.223 0.128 0.000 2.302 81 L HA 0.228 4.573 4.340 0.009 0.000 0.285 81 L C 0.357 177.322 176.870 0.159 0.000 1.090 81 L CA -0.052 54.840 54.840 0.086 0.000 0.866 81 L CB -0.004 41.945 42.059 -0.184 0.000 1.244 81 L HN 0.534 nan 8.230 nan 0.000 0.435 82 E N 4.185 124.530 120.200 0.241 0.000 2.191 82 E HA 0.589 4.944 4.350 0.009 0.000 0.278 82 E C -2.708 174.078 176.600 0.309 0.000 0.972 82 E CA -2.180 54.372 56.400 0.253 0.000 0.804 82 E CB 1.270 31.056 29.700 0.143 0.000 1.110 82 E HN 0.192 nan 8.360 nan 0.000 0.394 83 P HA 0.146 nan 4.420 nan 0.000 0.278 83 P C 0.377 177.644 177.300 -0.054 0.000 1.258 83 P CA -0.291 62.773 63.100 -0.059 0.000 0.811 83 P CB 0.881 32.484 31.700 -0.161 0.000 1.063 84 K N 0.020 120.344 120.400 -0.127 0.000 1.980 84 K HA 0.058 4.384 4.320 0.009 0.000 0.208 84 K C 1.569 178.135 176.600 -0.058 0.000 1.043 84 K CA 2.072 58.317 56.287 -0.069 0.000 0.938 84 K CB -1.944 30.511 32.500 -0.076 0.000 0.724 84 K HN 0.769 nan 8.250 nan 0.000 0.438 85 Q N 0.041 119.791 119.800 -0.082 0.000 2.479 85 Q HA 0.441 4.787 4.340 0.009 0.000 0.267 85 Q C 1.117 177.097 176.000 -0.034 0.000 1.071 85 Q CA 0.631 56.401 55.803 -0.054 0.000 0.935 85 Q CB -1.114 27.587 28.738 -0.062 0.000 1.295 85 Q HN 1.102 nan 8.270 nan 0.000 0.476 86 Q N -0.097 119.692 119.800 -0.019 0.000 2.837 86 Q HA 0.504 4.849 4.340 0.009 0.000 0.187 86 Q C 2.006 178.001 176.000 -0.007 0.000 1.175 86 Q CA 1.273 57.071 55.803 -0.009 0.000 1.271 86 Q CB -1.075 27.660 28.738 -0.005 0.000 1.349 86 Q HN 2.634 nan 8.270 nan 0.000 0.694 87 G N -0.071 108.729 108.800 -0.001 0.000 2.805 87 G HA2 -0.396 3.570 3.960 0.009 0.000 0.360 87 G HA3 -0.396 3.570 3.960 0.009 0.000 0.360 87 G C 0.566 175.471 174.900 0.009 0.000 1.164 87 G CA 0.972 46.074 45.100 0.003 0.000 0.954 87 G HN 1.438 nan 8.290 nan 0.000 0.597 88 D N 2.954 123.357 120.400 0.006 0.000 5.509 88 D HA -0.009 4.636 4.640 0.009 0.000 0.121 88 D C -1.648 174.682 176.300 0.049 0.000 0.991 88 D CA 0.756 54.768 54.000 0.020 0.000 0.640 88 D CB 0.386 41.176 40.800 -0.016 0.000 1.258 88 D HN 0.262 nan 8.370 nan 0.000 0.696 89 P HA 0.325 nan 4.420 nan 0.000 0.276 89 P C -2.602 174.760 177.300 0.103 0.000 1.244 89 P CA -1.306 61.830 63.100 0.060 0.000 0.801 89 P CB 0.210 31.929 31.700 0.030 0.000 1.006 90 P HA 0.157 nan 4.420 nan 0.000 0.279 90 P C -0.934 176.342 177.300 -0.041 0.000 1.239 90 P CA -0.091 63.044 63.100 0.059 0.000 0.789 90 P CB 0.428 32.148 31.700 0.033 0.000 0.933 91 V N 3.276 123.109 119.914 -0.136 0.000 2.394 91 V HA 0.239 4.364 4.120 0.009 0.000 0.282 91 V C 0.356 176.192 176.094 -0.430 0.000 1.031 91 V CA -0.341 61.743 62.300 -0.359 0.000 0.881 91 V CB 0.798 32.319 31.823 -0.503 0.000 0.982 91 V HN 0.491 nan 8.190 nan 0.000 0.451 92 E N 4.611 124.532 120.200 -0.464 0.000 2.113 92 E HA 0.532 4.887 4.350 0.009 0.000 0.273 92 E C -1.310 175.028 176.600 -0.437 0.000 0.924 92 E CA -0.242 55.962 56.400 -0.327 0.000 0.764 92 E CB 1.567 31.190 29.700 -0.128 0.000 1.104 92 E HN 0.530 nan 8.360 nan 0.000 0.406 93 F N 1.528 121.231 119.950 -0.413 0.000 2.483 93 F HA 0.759 5.291 4.527 0.008 0.000 0.329 93 F C 0.379 175.889 175.800 -0.484 0.000 1.064 93 F CA -0.763 56.897 58.000 -0.568 0.000 0.986 93 F CB 1.762 39.981 39.000 -1.301 0.000 1.218 93 F HN 0.431 nan 8.300 nan 0.000 0.484 94 A N 0.699 123.445 122.820 -0.124 0.000 2.594 94 A HA 0.739 5.064 4.320 0.009 0.000 0.295 94 A C -0.784 176.836 177.584 0.059 0.000 1.071 94 A CA -0.496 51.428 52.037 -0.187 0.000 0.685 94 A CB 1.563 20.117 19.000 -0.743 0.000 1.285 94 A HN 0.780 nan 8.150 nan 0.000 0.405 95 T N -2.057 112.586 114.554 0.147 0.000 2.887 95 T HA 0.550 4.905 4.350 0.009 0.000 0.292 95 T C -0.259 174.626 174.700 0.309 0.000 1.087 95 T CA -0.228 62.018 62.100 0.243 0.000 1.009 95 T CB 1.633 70.617 68.868 0.193 0.000 1.203 95 T HN 0.411 nan 8.240 nan 0.000 0.518 96 D N 0.872 121.458 120.400 0.309 0.000 2.110 96 D HA 0.118 4.763 4.640 0.009 0.000 0.202 96 D C 1.043 177.507 176.300 0.273 0.000 0.975 96 D CA 1.281 55.458 54.000 0.296 0.000 0.839 96 D CB -0.039 40.910 40.800 0.249 0.000 0.996 96 D HN 0.821 nan 8.370 nan 0.000 0.464 97 K N 1.274 121.745 120.400 0.118 0.000 2.130 97 K HA 0.360 4.685 4.320 0.009 0.000 0.268 97 K C 0.817 177.176 176.600 -0.403 0.000 0.983 97 K CA -0.208 56.041 56.287 -0.063 0.000 0.893 97 K CB 1.336 33.824 32.500 -0.020 0.000 1.066 97 K HN -0.059 nan 8.250 nan 0.000 0.450 98 V N 1.411 120.774 119.914 -0.917 0.000 2.392 98 V HA -0.256 3.869 4.120 0.009 0.000 0.249 98 V C 2.220 178.148 176.094 -0.277 0.000 1.059 98 V CA 2.870 64.543 62.300 -1.046 0.000 1.051 98 V CB -0.398 30.875 31.823 -0.917 0.000 0.658 98 V HN 0.994 nan 8.190 nan 0.000 0.455 99 E N -0.007 120.085 120.200 -0.179 0.000 2.118 99 E HA -0.313 4.042 4.350 0.009 0.000 0.195 99 E C 1.936 178.577 176.600 0.067 0.000 0.992 99 E CA 1.967 58.339 56.400 -0.047 0.000 0.804 99 E CB -0.556 29.108 29.700 -0.061 0.000 0.741 99 E HN 0.813 nan 8.360 nan 0.000 0.458 100 E N 1.025 121.264 120.200 0.066 0.000 2.031 100 E HA -0.171 4.184 4.350 0.009 0.000 0.193 100 E C 2.197 178.965 176.600 0.281 0.000 0.994 100 E CA 1.068 57.580 56.400 0.185 0.000 0.800 100 E CB -0.296 29.533 29.700 0.216 0.000 0.752 100 E HN 0.108 nan 8.360 nan 0.000 0.447 101 L N 0.548 121.893 121.223 0.205 0.000 2.064 101 L HA -0.244 4.101 4.340 0.009 0.000 0.216 101 L C 1.951 178.881 176.870 0.100 0.000 1.077 101 L CA 1.828 56.784 54.840 0.193 0.000 0.766 101 L CB -0.593 41.548 42.059 0.137 0.000 0.890 101 L HN 0.058 nan 8.230 nan 0.000 0.435 102 F N 0.069 120.033 119.950 0.024 0.000 2.206 102 F HA -0.104 4.428 4.527 0.008 0.000 0.298 102 F C 2.325 178.145 175.800 0.035 0.000 1.090 102 F CA 1.373 59.385 58.000 0.020 0.000 1.323 102 F CB -0.463 38.517 39.000 -0.032 0.000 1.028 102 F HN 0.211 nan 8.300 nan 0.000 0.492 103 E N -0.594 119.701 120.200 0.159 0.000 2.019 103 E HA -0.306 4.049 4.350 0.009 0.000 0.208 103 E C 2.149 178.701 176.600 -0.080 0.000 1.030 103 E CA 2.256 58.650 56.400 -0.010 0.000 0.856 103 E CB -0.845 28.789 29.700 -0.110 0.000 0.781 103 E HN 0.441 nan 8.360 nan 0.000 0.471 104 W N 0.421 121.619 121.300 -0.169 0.000 2.318 104 W HA -0.210 4.455 4.660 0.008 0.000 0.313 104 W C 2.313 178.558 176.519 -0.457 0.000 1.221 104 W CA 1.029 58.164 57.345 -0.350 0.000 1.266 104 W CB -0.861 28.303 29.460 -0.494 0.000 1.150 104 W HN 0.114 nan 8.180 nan 0.000 0.496 105 F N 0.984 120.709 119.950 -0.374 0.000 2.126 105 F HA -0.324 4.208 4.527 0.009 0.000 0.299 105 F C 2.557 178.219 175.800 -0.231 0.000 1.096 105 F CA 1.949 59.706 58.000 -0.406 0.000 1.255 105 F CB -0.539 38.202 39.000 -0.432 0.000 0.997 105 F HN -0.187 nan 8.300 nan 0.000 0.479 106 Q N 0.292 120.096 119.800 0.008 0.000 1.975 106 Q HA -0.179 4.166 4.340 0.009 0.000 0.205 106 Q C 2.512 178.435 176.000 -0.128 0.000 0.990 106 Q CA 2.038 57.823 55.803 -0.029 0.000 0.845 106 Q CB -1.051 27.702 28.738 0.025 0.000 0.913 106 Q HN 0.372 nan 8.270 nan 0.000 0.420 107 S N 0.962 116.569 115.700 -0.156 0.000 2.368 107 S HA -0.174 4.301 4.470 0.009 0.000 0.226 107 S C 2.070 176.571 174.600 -0.164 0.000 1.044 107 S CA 1.444 59.538 58.200 -0.176 0.000 1.062 107 S CB -0.405 62.641 63.200 -0.258 0.000 0.931 107 S HN 0.333 nan 8.310 nan 0.000 0.440 108 I N 0.528 120.977 120.570 -0.201 0.000 2.315 108 I HA -0.148 4.027 4.170 0.009 0.000 0.248 108 I C 2.746 178.740 176.117 -0.205 0.000 1.117 108 I CA 1.121 62.310 61.300 -0.185 0.000 1.404 108 I CB -0.251 37.616 38.000 -0.222 0.000 1.071 108 I HN 0.165 nan 8.210 nan 0.000 0.419 109 R N 0.918 121.239 120.500 -0.297 0.000 2.119 109 R HA -0.076 4.269 4.340 0.009 0.000 0.222 109 R C 1.646 177.866 176.300 -0.134 0.000 1.088 109 R CA 0.738 56.686 56.100 -0.253 0.000 0.984 109 R CB 0.053 30.142 30.300 -0.353 0.000 0.884 109 R HN 0.321 nan 8.270 nan 0.000 0.447 110 E N -0.197 119.934 120.200 -0.115 0.000 2.527 110 E HA -0.122 4.233 4.350 0.009 0.000 0.204 110 E C 0.884 177.447 176.600 -0.061 0.000 1.132 110 E CA 0.483 56.839 56.400 -0.072 0.000 0.905 110 E CB 0.204 29.863 29.700 -0.068 0.000 0.875 110 E HN 0.436 nan 8.360 nan 0.000 0.548 111 I N -1.070 119.461 120.570 -0.066 0.000 4.866 111 I HA -0.039 4.137 4.170 0.009 0.000 0.325 111 I C 1.202 177.303 176.117 -0.026 0.000 1.240 111 I CA 0.148 61.423 61.300 -0.041 0.000 1.355 111 I CB 0.811 38.788 38.000 -0.038 0.000 1.395 111 I HN 0.033 nan 8.210 nan 0.000 0.479 112 T N 0.000 114.531 114.554 -0.039 0.000 3.816 112 T HA 0.000 4.355 4.350 0.009 0.000 0.228 112 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 112 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658