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 3cme_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.487 174.600 -0.188 0.000 0.000 34 S CA 0.000 58.144 58.200 -0.094 0.000 0.000 34 S CB 0.000 63.154 63.200 -0.076 0.000 0.000 35 S N 1.447 117.054 115.700 -0.154 0.000 2.583 35 S HA 0.247 4.717 4.470 0.000 0.000 0.239 35 S C 1.692 176.222 174.600 -0.116 0.000 0.966 35 S CA 0.263 58.310 58.200 -0.255 0.000 0.973 35 S CB 0.441 63.674 63.200 0.054 0.000 0.794 35 S HN 0.594 nan 8.310 nan 0.000 0.463 36 G N 2.873 111.617 108.800 -0.095 0.000 2.509 36 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 36 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 36 G C 1.494 176.382 174.900 -0.020 0.000 1.124 36 G CA 0.135 45.218 45.100 -0.028 0.000 0.776 36 G HN 0.610 nan 8.290 nan 0.000 0.547 37 R N -0.688 119.747 120.500 -0.109 0.000 2.275 37 R HA 0.227 4.567 4.340 0.000 0.000 0.199 37 R C 1.401 177.787 176.300 0.143 0.000 0.989 37 R CA 0.254 56.318 56.100 -0.061 0.000 1.016 37 R CB -0.393 29.799 30.300 -0.180 0.000 0.918 37 R HN 0.418 nan 8.270 nan 0.000 0.473 38 F N 1.781 121.803 119.950 0.120 0.000 2.727 38 F HA 0.218 4.745 4.527 0.000 0.000 0.302 38 F C 1.714 177.587 175.800 0.121 0.000 1.097 38 F CA -0.208 57.939 58.000 0.245 0.000 1.330 38 F CB 0.389 39.585 39.000 0.327 0.000 1.084 38 F HN 0.283 nan 8.300 nan 0.000 0.578 39 G N 1.682 110.616 108.800 0.223 0.000 2.632 39 G HA2 -0.392 3.568 3.960 0.000 0.000 0.322 39 G HA3 -0.392 3.568 3.960 0.000 0.000 0.322 39 G C 0.693 175.633 174.900 0.068 0.000 1.326 39 G CA 0.198 45.359 45.100 0.102 0.000 0.986 39 G HN 0.469 nan 8.290 nan 0.000 0.541 40 A N 0.368 123.187 122.820 -0.002 0.000 2.797 40 A HA 0.601 4.921 4.320 0.000 0.000 0.287 40 A C 1.058 178.572 177.584 -0.117 0.000 1.369 40 A CA 0.477 52.496 52.037 -0.031 0.000 0.968 40 A CB -0.158 18.824 19.000 -0.029 0.000 1.069 40 A HN 0.576 nan 8.150 nan 0.000 0.571 41 R N -2.041 118.326 120.500 -0.221 0.000 2.873 41 R HA 0.596 4.936 4.340 0.000 0.000 0.264 41 R C -0.167 175.795 176.300 -0.564 0.000 1.026 41 R CA -0.786 54.966 56.100 -0.580 0.000 1.002 41 R CB 0.545 30.184 30.300 -1.102 0.000 1.174 41 R HN 0.377 nan 8.270 nan 0.000 0.488 42 Y N -0.876 119.374 120.300 -0.083 0.000 4.155 42 Y HA -0.338 4.212 4.550 -0.000 0.000 0.345 42 Y C 0.922 176.784 175.900 -0.064 0.000 1.140 42 Y CA 1.008 59.039 58.100 -0.116 0.000 2.047 42 Y CB -1.779 36.536 38.460 -0.242 0.000 0.946 42 Y HN 1.103 nan 8.280 nan 0.000 0.456 43 G N -0.002 108.832 108.800 0.056 0.000 2.781 43 G HA2 -0.207 3.753 3.960 0.000 0.000 0.683 43 G HA3 -0.207 3.753 3.960 0.000 0.000 0.683 43 G C 0.219 175.162 174.900 0.071 0.000 1.390 43 G CA -0.060 45.068 45.100 0.046 0.000 0.850 43 G HN 0.397 nan 8.290 nan 0.000 0.557 44 R N -0.292 120.238 120.500 0.051 0.000 2.326 44 R HA -0.167 4.173 4.340 0.000 0.000 0.216 44 R C 2.731 179.064 176.300 0.055 0.000 1.064 44 R CA 2.565 58.696 56.100 0.052 0.000 0.827 44 R CB -1.152 29.169 30.300 0.034 0.000 0.809 44 R HN 0.560 nan 8.270 nan 0.000 0.430 45 V N 0.853 120.790 119.914 0.037 0.000 2.236 45 V HA -0.361 3.759 4.120 0.000 0.000 0.255 45 V C 2.500 178.613 176.094 0.031 0.000 1.068 45 V CA 2.383 64.701 62.300 0.029 0.000 1.044 45 V CB -0.710 31.124 31.823 0.018 0.000 0.653 45 V HN 0.454 nan 8.190 nan 0.000 0.448 46 S N -0.299 115.419 115.700 0.030 0.000 2.365 46 S HA -0.259 4.211 4.470 0.000 0.000 0.225 46 S C 1.895 176.522 174.600 0.047 0.000 1.039 46 S CA 2.240 60.445 58.200 0.008 0.000 1.033 46 S CB -0.367 62.825 63.200 -0.012 0.000 0.887 46 S HN 0.808 nan 8.310 nan 0.000 0.447 47 R N 0.722 121.294 120.500 0.121 0.000 2.317 47 R HA 0.261 4.601 4.340 0.000 0.000 0.208 47 R C 2.067 178.458 176.300 0.152 0.000 0.914 47 R CA 0.300 56.545 56.100 0.242 0.000 1.060 47 R CB -0.113 30.431 30.300 0.406 0.000 1.015 47 R HN 0.220 nan 8.270 nan 0.000 0.498 48 R N 1.453 122.006 120.500 0.089 0.000 2.066 48 R HA 0.081 4.421 4.340 0.000 0.000 0.224 48 R C 1.861 178.182 176.300 0.036 0.000 1.122 48 R CA 0.778 56.911 56.100 0.056 0.000 0.974 48 R CB 0.068 30.392 30.300 0.041 0.000 0.871 48 R HN 0.185 nan 8.270 nan 0.000 0.435 49 R N 0.138 120.653 120.500 0.025 0.000 2.092 49 R HA -0.054 4.286 4.340 0.000 0.000 0.231 49 R C 2.277 178.568 176.300 -0.015 0.000 1.119 49 R CA 1.347 57.446 56.100 -0.003 0.000 0.970 49 R CB -0.324 29.965 30.300 -0.019 0.000 0.864 49 R HN 0.097 nan 8.270 nan 0.000 0.440 50 V N 1.414 121.338 119.914 0.017 0.000 2.332 50 V HA -0.301 3.819 4.120 0.000 0.000 0.248 50 V C 2.532 178.627 176.094 0.000 0.000 1.055 50 V CA 2.053 64.367 62.300 0.022 0.000 1.038 50 V CB -0.815 31.111 31.823 0.172 0.000 0.651 50 V HN 0.410 nan 8.190 nan 0.000 0.450 51 A N -0.427 122.404 122.820 0.018 0.000 1.851 51 A HA -0.276 4.044 4.320 0.000 0.000 0.216 51 A C 2.156 179.741 177.584 0.001 0.000 1.195 51 A CA 2.142 54.179 52.037 0.002 0.000 0.622 51 A CB -0.602 18.407 19.000 0.015 0.000 0.831 51 A HN 0.617 nan 8.150 nan 0.000 0.444 52 E N -0.392 119.812 120.200 0.005 0.000 2.005 52 E HA -0.205 4.145 4.350 0.000 0.000 0.198 52 E C 1.967 178.573 176.600 0.009 0.000 1.010 52 E CA 1.469 57.875 56.400 0.009 0.000 0.825 52 E CB -0.420 29.285 29.700 0.008 0.000 0.769 52 E HN 0.627 nan 8.360 nan 0.000 0.456 53 I N 1.304 121.861 120.570 -0.022 0.000 2.121 53 I HA -0.382 3.788 4.170 0.000 0.000 0.243 53 I C 2.393 178.517 176.117 0.011 0.000 1.047 53 I CA 1.620 62.892 61.300 -0.047 0.000 1.308 53 I CB -0.449 37.422 38.000 -0.214 0.000 1.015 53 I HN 0.212 nan 8.210 nan 0.000 0.410 54 E N -0.193 120.005 120.200 -0.003 0.000 2.107 54 E HA -0.173 4.177 4.350 0.000 0.000 0.191 54 E C 2.267 178.906 176.600 0.066 0.000 0.982 54 E CA 1.259 57.684 56.400 0.041 0.000 0.809 54 E CB -0.126 29.575 29.700 0.002 0.000 0.756 54 E HN 0.351 nan 8.360 nan 0.000 0.459 55 S N 0.882 116.606 115.700 0.040 0.000 2.359 55 S HA -0.245 4.225 4.470 0.000 0.000 0.224 55 S C 2.008 176.652 174.600 0.073 0.000 1.035 55 S CA 1.516 59.741 58.200 0.041 0.000 1.018 55 S CB -0.092 63.122 63.200 0.024 0.000 0.876 55 S HN 0.267 nan 8.310 nan 0.000 0.448 56 E N 0.036 120.292 120.200 0.093 0.000 2.106 56 E HA -0.152 4.197 4.350 0.000 0.000 0.192 56 E C 2.150 178.901 176.600 0.252 0.000 0.984 56 E CA 1.134 57.617 56.400 0.138 0.000 0.806 56 E CB -0.241 29.531 29.700 0.120 0.000 0.750 56 E HN 0.667 nan 8.360 nan 0.000 0.458 57 M N 0.793 120.551 119.600 0.263 0.000 2.149 57 M HA -0.170 4.310 4.480 0.000 0.000 0.261 57 M C 1.234 177.817 176.300 0.473 0.000 1.064 57 M CA 1.563 57.111 55.300 0.413 0.000 1.102 57 M CB 0.003 32.810 32.600 0.345 0.000 1.369 57 M HN 0.004 nan 8.290 nan 0.000 0.408 58 N N 0.865 119.712 118.700 0.244 0.000 2.409 58 N HA -0.018 4.722 4.740 0.000 0.000 0.179 58 N C -0.067 175.455 175.510 0.020 0.000 1.032 58 N CA 0.452 53.590 53.050 0.148 0.000 0.898 58 N CB -0.297 38.234 38.487 0.073 0.000 0.971 58 N HN 0.587 nan 8.380 nan 0.000 0.441 59 E N 1.259 121.422 120.200 -0.061 0.000 2.492 59 E HA -0.062 4.288 4.350 0.000 0.000 0.266 59 E C -0.481 175.801 176.600 -0.529 0.000 1.187 59 E CA 0.419 56.672 56.400 -0.244 0.000 1.036 59 E CB 0.369 29.946 29.700 -0.206 0.000 0.994 59 E HN 0.123 nan 8.360 nan 0.000 0.468 60 D N 1.315 121.499 120.400 -0.359 0.000 2.295 60 D HA 0.138 4.778 4.640 0.000 0.000 0.248 60 D C -0.346 175.752 176.300 -0.336 0.000 1.154 60 D CA 0.106 53.944 54.000 -0.271 0.000 0.857 60 D CB 0.538 41.275 40.800 -0.105 0.000 1.117 60 D HN 0.275 nan 8.370 nan 0.000 0.468 61 H N 0.395 119.498 119.070 0.055 0.000 2.467 61 H HA 0.402 4.958 4.556 0.000 0.000 0.326 61 H C 0.016 175.375 175.328 0.051 0.000 1.094 61 H CA -0.795 55.269 56.048 0.026 0.000 1.253 61 H CB 1.466 31.216 29.762 -0.020 0.000 1.439 61 H HN 0.366 nan 8.280 nan 0.000 0.479 62 A N 2.566 125.469 122.820 0.138 0.000 2.476 62 A HA 0.053 4.373 4.320 0.000 0.000 0.275 62 A C 0.845 178.495 177.584 0.110 0.000 1.133 62 A CA -0.308 51.783 52.037 0.090 0.000 0.797 62 A CB -0.715 18.311 19.000 0.043 0.000 1.081 62 A HN 0.859 nan 8.150 nan 0.000 0.510 63 C N 6.245 125.632 119.300 0.144 0.000 2.601 63 C HA 0.212 4.672 4.460 0.000 0.000 0.405 63 C C -0.588 174.440 174.990 0.062 0.000 1.441 63 C CA -1.117 58.012 59.018 0.186 0.000 1.555 63 C CB -0.495 27.388 27.740 0.238 0.000 2.450 63 C HN 0.789 nan 8.230 nan 0.000 0.614 64 P HA -0.117 nan 4.420 nan 0.000 0.217 64 P C 1.276 178.476 177.300 -0.168 0.000 1.148 64 P CA 1.507 64.512 63.100 -0.158 0.000 0.828 64 P CB 0.101 31.586 31.700 -0.358 0.000 0.783 65 N N -0.800 117.784 118.700 -0.194 0.000 2.124 65 N HA -0.106 4.634 4.740 0.000 0.000 0.189 65 N C 1.610 177.051 175.510 -0.115 0.000 1.050 65 N CA 1.609 54.475 53.050 -0.307 0.000 0.848 65 N CB -1.015 37.144 38.487 -0.547 0.000 1.027 65 N HN 0.185 nan 8.380 nan 0.000 0.435 66 C N -2.650 116.650 119.300 0.000 0.000 6.319 66 C HA 0.624 5.084 4.460 0.000 0.000 0.286 66 C C 1.934 176.949 174.990 0.043 0.000 1.293 66 C CA 0.979 60.037 59.018 0.066 0.000 1.885 66 C CB -0.556 27.315 27.740 0.220 0.000 2.018 66 C HN 0.524 nan 8.230 nan 0.000 0.425 67 G N -0.518 108.320 108.800 0.064 0.000 4.386 67 G HA2 0.127 4.087 3.960 0.000 0.000 0.219 67 G HA3 0.127 4.087 3.960 0.000 0.000 0.219 67 G C -0.441 174.471 174.900 0.021 0.000 0.758 67 G CA -0.034 45.082 45.100 0.027 0.000 0.861 67 G HN 0.576 nan 8.290 nan 0.000 0.642 68 E N 2.150 122.366 120.200 0.026 0.000 2.360 68 E HA 0.356 4.706 4.350 0.000 0.000 0.269 68 E C -0.379 176.238 176.600 0.029 0.000 1.022 68 E CA -0.249 56.135 56.400 -0.027 0.000 0.887 68 E CB 0.589 30.199 29.700 -0.149 0.000 0.990 68 E HN 0.162 nan 8.360 nan 0.000 0.426 69 D N 4.804 125.207 120.400 0.005 0.000 2.597 69 D HA 0.006 4.646 4.640 0.000 0.000 0.228 69 D C 0.160 176.484 176.300 0.039 0.000 1.120 69 D CA 0.354 54.369 54.000 0.024 0.000 1.083 69 D CB 0.099 40.893 40.800 -0.010 0.000 1.116 69 D HN 0.261 nan 8.370 nan 0.000 0.487 70 R N 0.205 120.764 120.500 0.099 0.000 2.616 70 R HA 0.172 4.512 4.340 0.000 0.000 0.427 70 R C -0.345 176.070 176.300 0.192 0.000 1.030 70 R CA -0.276 55.899 56.100 0.126 0.000 1.133 70 R CB 1.258 31.645 30.300 0.145 0.000 1.444 70 R HN 0.020 nan 8.270 nan 0.000 0.578 71 V N 2.020 122.076 119.914 0.237 0.000 2.498 71 V HA 0.201 4.321 4.120 0.000 0.000 0.279 71 V C -0.118 176.206 176.094 0.382 0.000 1.048 71 V CA -0.005 62.494 62.300 0.331 0.000 0.967 71 V CB 1.472 33.540 31.823 0.408 0.000 0.988 71 V HN 0.135 nan 8.190 nan 0.000 0.473 72 D N 3.431 124.036 120.400 0.343 0.000 2.575 72 D HA 0.341 4.981 4.640 0.000 0.000 0.236 72 D C -0.324 176.118 176.300 0.237 0.000 1.075 72 D CA -0.684 53.506 54.000 0.317 0.000 0.860 72 D CB 2.227 43.118 40.800 0.151 0.000 1.475 72 D HN 0.365 nan 8.370 nan 0.000 0.474 73 R N 0.926 121.456 120.500 0.051 0.000 2.490 73 R HA 0.083 4.423 4.340 0.000 0.000 0.280 73 R C 0.111 176.191 176.300 -0.366 0.000 1.077 73 R CA 0.022 55.769 56.100 -0.588 0.000 1.065 73 R CB 0.607 30.364 30.300 -0.905 0.000 1.003 73 R HN 0.333 nan 8.270 nan 0.000 0.470 74 Q N 1.726 121.263 119.800 -0.440 0.000 2.171 74 Q HA 0.260 4.600 4.340 0.000 0.000 0.218 74 Q C 0.055 175.891 176.000 -0.274 0.000 0.822 74 Q CA 0.255 55.895 55.803 -0.272 0.000 0.987 74 Q CB 1.837 30.443 28.738 -0.219 0.000 1.144 74 Q HN 0.934 nan 8.270 nan 0.000 0.494 75 G N -0.097 108.482 108.800 -0.368 0.000 2.361 75 G HA2 -0.037 3.923 3.960 0.000 0.000 0.305 75 G HA3 -0.037 3.923 3.960 0.000 0.000 0.305 75 G C -0.905 173.777 174.900 -0.364 0.000 1.367 75 G CA -0.980 43.946 45.100 -0.291 0.000 0.951 75 G HN -0.131 nan 8.290 nan 0.000 0.615 76 T N 1.419 115.819 114.554 -0.257 0.000 2.867 76 T HA 0.433 4.783 4.350 0.000 0.000 0.290 76 T C 1.510 176.032 174.700 -0.296 0.000 1.025 76 T CA 2.139 64.081 62.100 -0.263 0.000 1.146 76 T CB -0.061 68.701 68.868 -0.176 0.000 1.024 76 T HN 2.355 nan 8.240 nan 0.000 0.519 77 G N 1.962 110.574 108.800 -0.313 0.000 0.000 77 G HA2 0.105 4.065 3.960 0.000 0.000 0.000 77 G HA3 0.105 4.065 3.960 0.000 0.000 0.000 77 G C -0.383 174.363 174.900 -0.257 0.000 0.000 77 G CA 0.199 45.185 45.100 -0.189 0.000 0.000 77 G HN 1.474 nan 8.290 nan 0.000 0.000 78 I N -3.689 nan 120.570 nan 0.000 0.000 78 I HA 0.595 4.765 4.170 0.000 0.000 0.000 78 I C -1.442 174.120 176.117 -0.925 0.000 0.000 78 I CA -1.461 59.494 61.300 -0.575 0.000 0.000 78 I CB 0.731 38.513 38.000 -0.364 0.000 0.000 78 I HN 0.762 nan 8.210 nan 0.000 0.000 79 W N 1.665 122.616 121.300 -0.580 0.000 2.761 79 W HA 0.801 5.461 4.660 -0.000 0.000 0.340 79 W C -0.648 175.470 176.519 -0.668 0.000 1.072 79 W CA -0.541 56.403 57.345 -0.668 0.000 1.215 79 W CB 1.659 30.551 29.460 -0.947 0.000 1.420 79 W HN 0.624 nan 8.180 nan 0.000 0.519 80 Q N 1.539 121.282 119.800 -0.094 0.000 2.345 80 Q HA 0.473 4.813 4.340 0.000 0.000 0.275 80 Q C -1.423 174.665 176.000 0.146 0.000 1.063 80 Q CA -0.723 55.076 55.803 -0.007 0.000 0.819 80 Q CB 2.569 31.288 28.738 -0.032 0.000 1.356 80 Q HN 0.718 nan 8.270 nan 0.000 0.418 81 C N 2.913 122.352 119.300 0.231 0.000 2.373 81 C HA 0.298 4.758 4.460 0.000 0.000 0.354 81 C C 1.618 176.729 174.990 0.203 0.000 1.249 81 C CA 0.104 59.281 59.018 0.264 0.000 1.784 81 C CB -0.583 27.362 27.740 0.342 0.000 2.408 81 C HN 0.918 nan 8.230 nan 0.000 0.542 82 S N 4.034 119.844 115.700 0.184 0.000 2.584 82 S HA -0.147 4.323 4.470 0.000 0.000 0.240 82 S C 1.004 175.727 174.600 0.205 0.000 0.975 82 S CA 0.795 59.087 58.200 0.153 0.000 0.949 82 S CB -0.377 62.899 63.200 0.126 0.000 0.761 82 S HN 0.958 nan 8.310 nan 0.000 0.536 83 Y N 1.619 121.971 120.300 0.087 0.000 2.333 83 Y HA 0.189 4.739 4.550 0.000 0.000 0.287 83 Y C 2.337 178.282 175.900 0.076 0.000 1.149 83 Y CA 0.300 58.443 58.100 0.072 0.000 1.193 83 Y CB -0.409 38.093 38.460 0.069 0.000 1.175 83 Y HN 0.457 nan 8.280 nan 0.000 0.518 84 C N -0.015 119.243 119.300 -0.070 0.000 2.906 84 C HA 0.346 4.806 4.460 0.000 0.000 0.274 84 C C 0.528 175.533 174.990 0.025 0.000 1.257 84 C CA 0.139 59.068 59.018 -0.150 0.000 1.695 84 C CB -0.734 26.961 27.740 -0.076 0.000 1.958 84 C HN 0.650 nan 8.230 nan 0.000 0.619 85 D N -1.630 118.823 120.400 0.089 0.000 2.978 85 D HA -0.239 4.401 4.640 0.000 0.000 0.205 85 D C -0.056 176.352 176.300 0.181 0.000 1.093 85 D CA 1.498 55.562 54.000 0.107 0.000 1.006 85 D CB -1.830 39.003 40.800 0.055 0.000 1.116 85 D HN 0.752 nan 8.370 nan 0.000 0.419 86 Y N 2.166 122.531 120.300 0.109 0.000 2.815 86 Y HA 0.081 4.631 4.550 0.000 0.000 0.346 86 Y C 0.623 176.666 175.900 0.238 0.000 1.267 86 Y CA 0.419 58.620 58.100 0.168 0.000 1.604 86 Y CB 0.211 38.788 38.460 0.195 0.000 1.218 86 Y HN -0.142 nan 8.280 nan 0.000 0.527 87 K N 7.930 128.246 120.400 -0.139 0.000 2.263 87 K HA 0.410 4.730 4.320 0.000 0.000 0.272 87 K C -1.330 175.052 176.600 -0.362 0.000 1.033 87 K CA -0.508 55.650 56.287 -0.214 0.000 0.884 87 K CB 0.398 32.832 32.500 -0.110 0.000 1.107 87 K HN 0.584 nan 8.250 nan 0.000 0.460 88 F N -0.344 119.369 119.950 -0.395 0.000 2.726 88 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 88 F C -0.627 175.154 175.800 -0.033 0.000 1.140 88 F CA -1.104 56.699 58.000 -0.328 0.000 0.964 88 F CB 0.894 39.575 39.000 -0.531 0.000 1.399 88 F HN 0.300 nan 8.300 nan 0.000 0.491 89 T N -0.753 113.973 114.554 0.287 0.000 2.829 89 T HA 0.825 5.175 4.350 0.000 0.000 0.282 89 T C -0.210 174.727 174.700 0.395 0.000 0.990 89 T CA 0.040 62.279 62.100 0.232 0.000 1.028 89 T CB 1.029 69.978 68.868 0.135 0.000 0.951 89 T HN 1.313 nan 8.240 nan 0.000 0.460 90 G N 1.200 110.228 108.800 0.381 0.000 2.976 90 G HA2 0.737 4.697 3.960 0.000 0.000 0.276 90 G HA3 0.737 4.697 3.960 0.000 0.000 0.276 90 G C 0.088 175.152 174.900 0.272 0.000 1.207 90 G CA -0.464 44.816 45.100 0.301 0.000 0.803 90 G HN 0.973 nan 8.290 nan 0.000 0.572 91 G N -0.697 108.234 108.800 0.219 0.000 2.651 91 G HA2 0.391 4.351 3.960 0.000 0.000 0.260 91 G HA3 0.391 4.351 3.960 0.000 0.000 0.260 91 G C 1.060 176.057 174.900 0.162 0.000 1.216 91 G CA 0.754 45.940 45.100 0.144 0.000 0.913 91 G HN 0.564 nan 8.290 nan 0.000 0.535 92 S N -0.901 114.717 115.700 -0.136 0.000 2.406 92 S HA -0.039 4.431 4.470 0.000 0.000 0.228 92 S C 1.478 175.765 174.600 -0.522 0.000 1.020 92 S CA 1.261 59.163 58.200 -0.498 0.000 0.965 92 S CB -0.231 62.386 63.200 -0.971 0.000 0.798 92 S HN 0.617 nan 8.310 nan 0.000 0.488 93 Y N 0.523 120.972 120.300 0.248 0.000 2.526 93 Y HA 0.361 4.911 4.550 -0.000 0.000 0.265 93 Y C 0.488 176.652 175.900 0.441 0.000 1.092 93 Y CA -0.514 57.760 58.100 0.289 0.000 1.277 93 Y CB 0.452 39.005 38.460 0.153 0.000 1.228 93 Y HN -0.035 nan 8.280 nan 0.000 0.507 94 K N 1.612 122.221 120.400 0.349 0.000 2.281 94 K HA 0.290 4.610 4.320 0.000 0.000 0.242 94 K C -2.315 173.976 176.600 -0.515 0.000 0.971 94 K CA -2.106 54.110 56.287 -0.118 0.000 0.834 94 K CB 1.555 34.002 32.500 -0.088 0.000 1.181 94 K HN -0.293 nan 8.250 nan 0.000 0.435 95 P HA -0.025 nan 4.420 nan 0.000 0.245 95 P C -0.842 176.187 177.300 -0.453 0.000 1.206 95 P CA 0.751 62.946 63.100 -1.509 0.000 0.781 95 P CB 0.497 31.230 31.700 -1.611 0.000 0.994 96 E N -0.200 119.813 120.200 -0.311 0.000 2.278 96 E HA 0.295 4.645 4.350 0.000 0.000 0.272 96 E C -0.466 176.092 176.600 -0.070 0.000 0.890 96 E CA -0.557 55.764 56.400 -0.131 0.000 0.770 96 E CB 1.962 31.590 29.700 -0.120 0.000 1.212 96 E HN -0.085 nan 8.360 nan 0.000 0.415 97 T N -0.204 114.336 114.554 -0.023 0.000 2.895 97 T HA 0.351 4.701 4.350 0.000 0.000 0.283 97 T C -2.067 172.634 174.700 0.003 0.000 1.014 97 T CA -2.277 59.825 62.100 0.003 0.000 1.037 97 T CB 1.766 70.647 68.868 0.022 0.000 1.006 97 T HN -0.008 nan 8.240 nan 0.000 0.468 98 P HA -0.173 nan 4.420 nan 0.000 0.219 98 P C 1.794 179.098 177.300 0.006 0.000 1.161 98 P CA 1.998 65.103 63.100 0.007 0.000 0.909 98 P CB -0.414 31.295 31.700 0.014 0.000 0.793 99 G N -0.764 108.042 108.800 0.011 0.000 2.480 99 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 99 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 99 G C 1.862 176.766 174.900 0.007 0.000 1.200 99 G CA 1.150 46.255 45.100 0.010 0.000 0.782 99 G HN 0.407 nan 8.290 nan 0.000 0.554 100 G N 0.658 109.463 108.800 0.007 0.000 2.503 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.221 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.221 100 G C 1.816 176.714 174.900 -0.005 0.000 1.131 100 G CA 1.279 46.382 45.100 0.005 0.000 0.756 100 G HN 0.490 nan 8.290 nan 0.000 0.572 101 K N -0.261 120.134 120.400 -0.009 0.000 2.097 101 K HA -0.064 4.256 4.320 0.000 0.000 0.206 101 K C 2.719 179.313 176.600 -0.010 0.000 1.049 101 K CA 1.453 57.731 56.287 -0.014 0.000 0.933 101 K CB -0.332 32.159 32.500 -0.015 0.000 0.717 101 K HN 0.236 nan 8.250 nan 0.000 0.442 102 T N 1.396 115.948 114.554 -0.005 0.000 2.746 102 T HA -0.102 4.248 4.350 0.000 0.000 0.267 102 T C 2.044 176.742 174.700 -0.003 0.000 1.039 102 T CA 1.213 63.311 62.100 -0.003 0.000 1.142 102 T CB -0.239 68.629 68.868 0.000 0.000 0.866 102 T HN -0.057 nan 8.240 nan 0.000 0.444 103 V N 1.984 121.897 119.914 -0.002 0.000 2.313 103 V HA -0.348 3.772 4.120 0.000 0.000 0.253 103 V C 2.511 178.602 176.094 -0.004 0.000 1.070 103 V CA 1.937 64.237 62.300 -0.001 0.000 1.057 103 V CB -0.790 31.034 31.823 0.002 0.000 0.653 103 V HN 0.458 nan 8.190 nan 0.000 0.450 104 R N -0.251 120.244 120.500 -0.008 0.000 2.143 104 R HA -0.228 4.112 4.340 0.000 0.000 0.239 104 R C 2.352 178.645 176.300 -0.010 0.000 1.126 104 R CA 2.127 58.220 56.100 -0.012 0.000 0.927 104 R CB -0.523 29.766 30.300 -0.018 0.000 0.860 104 R HN 0.552 nan 8.270 nan 0.000 0.433 105 R N 1.045 121.540 120.500 -0.009 0.000 2.309 105 R HA -0.090 4.250 4.340 0.000 0.000 0.159 105 R C 1.367 177.664 176.300 -0.005 0.000 0.734 105 R CA 1.182 57.278 56.100 -0.007 0.000 1.244 105 R CB -0.972 29.325 30.300 -0.005 0.000 0.574 105 R HN 0.237 nan 8.270 nan 0.000 0.582 106 S N 0.000 115.698 115.700 -0.003 0.000 2.498 106 S HA 0.000 4.470 4.470 0.000 0.000 0.327 106 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 106 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517