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 3ccu_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 0.000 174.507 174.600 -0.156 0.000 0.000 34 S CA 0.000 58.152 58.200 -0.080 0.000 0.000 34 S CB 0.000 63.170 63.200 -0.051 0.000 0.000 35 S N 1.501 117.127 115.700 -0.123 0.000 2.568 35 S HA 0.413 4.883 4.470 -0.000 0.000 0.232 35 S C 1.598 176.130 174.600 -0.112 0.000 0.975 35 S CA 0.281 58.367 58.200 -0.190 0.000 0.949 35 S CB 0.428 63.663 63.200 0.058 0.000 0.829 35 S HN 0.746 nan 8.310 nan 0.000 0.479 36 G N 2.758 111.506 108.800 -0.087 0.000 2.535 36 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 36 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 36 G C 1.458 176.335 174.900 -0.038 0.000 1.122 36 G CA 0.264 45.344 45.100 -0.033 0.000 0.769 36 G HN 0.619 nan 8.290 nan 0.000 0.549 37 R N -0.737 119.683 120.500 -0.134 0.000 2.236 37 R HA 0.190 4.530 4.340 -0.000 0.000 0.208 37 R C 1.523 177.861 176.300 0.064 0.000 1.036 37 R CA 0.459 56.498 56.100 -0.102 0.000 1.001 37 R CB -0.494 29.675 30.300 -0.218 0.000 0.896 37 R HN 0.398 nan 8.270 nan 0.000 0.464 38 F N 1.822 121.832 119.950 0.099 0.000 2.797 38 F HA 0.202 4.729 4.527 0.000 0.000 0.302 38 F C 1.758 177.572 175.800 0.022 0.000 1.130 38 F CA -0.114 57.992 58.000 0.177 0.000 1.387 38 F CB 0.270 39.455 39.000 0.307 0.000 1.107 38 F HN 0.341 nan 8.300 nan 0.000 0.577 39 G N 1.535 110.433 108.800 0.163 0.000 2.614 39 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.303 39 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.303 39 G C 0.850 175.765 174.900 0.025 0.000 1.270 39 G CA 0.165 45.299 45.100 0.057 0.000 0.988 39 G HN 0.447 nan 8.290 nan 0.000 0.551 40 A N 0.181 122.982 122.820 -0.032 0.000 2.370 40 A HA 0.523 4.843 4.320 -0.000 0.000 0.238 40 A C 1.327 178.841 177.584 -0.116 0.000 1.289 40 A CA 0.858 52.867 52.037 -0.048 0.000 0.885 40 A CB -0.109 18.866 19.000 -0.042 0.000 0.961 40 A HN 0.568 nan 8.150 nan 0.000 0.499 41 R N -2.552 117.812 120.500 -0.228 0.000 2.607 41 R HA 0.556 4.896 4.340 -0.000 0.000 0.261 41 R C 0.020 176.045 176.300 -0.459 0.000 1.051 41 R CA -0.470 55.321 56.100 -0.514 0.000 1.110 41 R CB 0.260 29.927 30.300 -1.055 0.000 1.158 41 R HN 0.394 nan 8.270 nan 0.000 0.543 42 Y N -1.210 119.042 120.300 -0.081 0.000 3.299 42 Y HA -0.351 4.199 4.550 -0.000 0.000 0.448 42 Y C 0.885 176.740 175.900 -0.075 0.000 1.224 42 Y CA 0.944 58.970 58.100 -0.124 0.000 2.431 42 Y CB -1.588 36.712 38.460 -0.267 0.000 0.866 42 Y HN 1.024 nan 8.280 nan 0.000 0.499 43 G N -0.274 108.564 108.800 0.064 0.000 2.662 43 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 43 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 43 G C 0.052 174.987 174.900 0.059 0.000 1.271 43 G CA -0.178 44.949 45.100 0.045 0.000 0.816 43 G HN 0.314 nan 8.290 nan 0.000 0.608 44 R N -0.087 120.438 120.500 0.042 0.000 2.148 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 44 R C 2.792 179.119 176.300 0.045 0.000 1.120 44 R CA 2.474 58.600 56.100 0.043 0.000 0.902 44 R CB -0.930 29.387 30.300 0.029 0.000 0.839 44 R HN 0.509 nan 8.270 nan 0.000 0.431 45 V N 0.809 120.741 119.914 0.030 0.000 2.233 45 V HA -0.350 3.770 4.120 -0.000 0.000 0.252 45 V C 2.397 178.504 176.094 0.022 0.000 1.063 45 V CA 2.325 64.639 62.300 0.023 0.000 1.032 45 V CB -0.611 31.220 31.823 0.013 0.000 0.645 45 V HN 0.404 nan 8.190 nan 0.000 0.446 46 S N -0.015 115.695 115.700 0.016 0.000 2.359 46 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 46 S C 1.967 176.589 174.600 0.036 0.000 1.038 46 S CA 2.212 60.406 58.200 -0.010 0.000 1.051 46 S CB -0.440 62.727 63.200 -0.054 0.000 0.944 46 S HN 0.784 nan 8.310 nan 0.000 0.433 47 R N 1.261 121.825 120.500 0.106 0.000 2.236 47 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 47 R C 2.228 178.621 176.300 0.154 0.000 1.036 47 R CA 0.849 57.092 56.100 0.239 0.000 1.001 47 R CB -0.243 30.288 30.300 0.386 0.000 0.896 47 R HN 0.252 nan 8.270 nan 0.000 0.464 48 R N 1.403 121.958 120.500 0.091 0.000 2.062 48 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 48 R C 2.017 178.343 176.300 0.043 0.000 1.128 48 R CA 1.167 57.303 56.100 0.060 0.000 0.960 48 R CB -0.006 30.320 30.300 0.043 0.000 0.855 48 R HN 0.233 nan 8.270 nan 0.000 0.432 49 R N -0.094 120.426 120.500 0.033 0.000 2.092 49 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 49 R C 2.257 178.555 176.300 -0.002 0.000 1.119 49 R CA 1.271 57.377 56.100 0.011 0.000 0.970 49 R CB -0.189 30.110 30.300 -0.003 0.000 0.864 49 R HN 0.103 nan 8.270 nan 0.000 0.440 50 V N 1.035 120.964 119.914 0.026 0.000 2.407 50 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 50 V C 2.402 178.502 176.094 0.011 0.000 1.055 50 V CA 1.924 64.240 62.300 0.025 0.000 1.049 50 V CB -0.561 31.368 31.823 0.177 0.000 0.662 50 V HN 0.390 nan 8.190 nan 0.000 0.455 51 A N -0.282 122.558 122.820 0.033 0.000 1.898 51 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 51 A C 2.176 179.766 177.584 0.010 0.000 1.181 51 A CA 1.746 53.791 52.037 0.013 0.000 0.620 51 A CB -0.364 18.651 19.000 0.026 0.000 0.819 51 A HN 0.621 nan 8.150 nan 0.000 0.442 52 E N -0.276 119.932 120.200 0.014 0.000 2.046 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 52 E C 1.902 178.516 176.600 0.023 0.000 0.982 52 E CA 1.155 57.567 56.400 0.019 0.000 0.800 52 E CB -0.290 29.422 29.700 0.020 0.000 0.756 52 E HN 0.661 nan 8.360 nan 0.000 0.449 53 I N 1.438 122.006 120.570 -0.004 0.000 2.208 53 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 53 I C 2.119 178.248 176.117 0.019 0.000 1.097 53 I CA 1.331 62.620 61.300 -0.018 0.000 1.363 53 I CB -0.191 37.715 38.000 -0.157 0.000 1.051 53 I HN 0.099 nan 8.210 nan 0.000 0.413 54 E N -0.335 119.864 120.200 -0.002 0.000 2.358 54 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 54 E C 2.184 178.818 176.600 0.057 0.000 1.010 54 E CA 0.712 57.130 56.400 0.028 0.000 0.856 54 E CB 0.090 29.783 29.700 -0.012 0.000 0.795 54 E HN 0.310 nan 8.360 nan 0.000 0.504 55 S N 1.085 116.813 115.700 0.047 0.000 2.345 55 S HA -0.190 4.280 4.470 -0.000 0.000 0.219 55 S C 2.005 176.652 174.600 0.078 0.000 1.031 55 S CA 1.247 59.475 58.200 0.047 0.000 0.984 55 S CB 0.005 63.224 63.200 0.032 0.000 0.874 55 S HN 0.277 nan 8.310 nan 0.000 0.451 56 E N 0.101 120.363 120.200 0.104 0.000 2.150 56 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 56 E C 2.117 178.885 176.600 0.280 0.000 0.985 56 E CA 0.967 57.461 56.400 0.156 0.000 0.814 56 E CB -0.227 29.556 29.700 0.139 0.000 0.752 56 E HN 0.633 nan 8.360 nan 0.000 0.466 57 M N 0.628 120.396 119.600 0.280 0.000 2.159 57 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 57 M C 1.003 177.577 176.300 0.457 0.000 1.063 57 M CA 1.463 57.018 55.300 0.425 0.000 1.110 57 M CB 0.106 32.907 32.600 0.335 0.000 1.374 57 M HN 0.007 nan 8.290 nan 0.000 0.411 58 N N 0.919 119.762 118.700 0.238 0.000 2.467 58 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 58 N C -0.269 175.258 175.510 0.028 0.000 1.106 58 N CA 0.324 53.460 53.050 0.144 0.000 0.892 58 N CB -0.159 38.373 38.487 0.074 0.000 0.969 58 N HN 0.541 nan 8.380 nan 0.000 0.454 59 E N 1.000 121.166 120.200 -0.058 0.000 2.438 59 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 59 E C -0.524 175.713 176.600 -0.605 0.000 1.103 59 E CA 0.120 56.354 56.400 -0.277 0.000 0.959 59 E CB 0.493 30.056 29.700 -0.228 0.000 0.958 59 E HN 0.084 nan 8.360 nan 0.000 0.447 60 D N 2.019 122.202 120.400 -0.362 0.000 2.358 60 D HA 0.071 4.711 4.640 -0.000 0.000 0.258 60 D C -0.417 175.688 176.300 -0.326 0.000 1.223 60 D CA 0.398 54.242 54.000 -0.260 0.000 0.886 60 D CB 0.326 41.062 40.800 -0.107 0.000 1.120 60 D HN 0.263 nan 8.370 nan 0.000 0.482 61 H N 0.439 119.539 119.070 0.050 0.000 2.457 61 H HA 0.456 5.012 4.556 0.000 0.000 0.335 61 H C -0.078 175.274 175.328 0.040 0.000 1.115 61 H CA -0.842 55.220 56.048 0.023 0.000 1.219 61 H CB 1.521 31.274 29.762 -0.015 0.000 1.471 61 H HN 0.325 nan 8.280 nan 0.000 0.491 62 A N 2.380 125.282 122.820 0.136 0.000 2.396 62 A HA 0.152 4.472 4.320 -0.000 0.000 0.279 62 A C 0.787 178.419 177.584 0.081 0.000 1.165 62 A CA -0.398 51.686 52.037 0.078 0.000 0.824 62 A CB -0.480 18.541 19.000 0.035 0.000 1.100 62 A HN 0.841 nan 8.150 nan 0.000 0.516 63 C N 5.209 124.565 119.300 0.094 0.000 2.642 63 C HA 0.316 4.776 4.460 -0.000 0.000 0.420 63 C C -0.717 174.250 174.990 -0.039 0.000 1.349 63 C CA -1.096 57.971 59.018 0.082 0.000 1.821 63 C CB -0.041 27.788 27.740 0.147 0.000 2.637 63 C HN 0.785 nan 8.230 nan 0.000 0.605 64 P HA -0.049 nan 4.420 nan 0.000 0.218 64 P C 0.993 178.135 177.300 -0.263 0.000 1.149 64 P CA 1.319 64.286 63.100 -0.222 0.000 0.817 64 P CB 0.082 31.592 31.700 -0.318 0.000 0.785 65 N N -0.508 117.978 118.700 -0.356 0.000 2.054 65 N HA -0.080 4.660 4.740 -0.000 0.000 0.193 65 N C 1.185 176.609 175.510 -0.143 0.000 1.066 65 N CA 1.184 54.022 53.050 -0.353 0.000 0.853 65 N CB -1.219 37.016 38.487 -0.420 0.000 1.048 65 N HN 0.240 nan 8.380 nan 0.000 0.431 66 C N -1.934 117.344 119.300 -0.035 0.000 2.425 66 C HA 0.749 5.209 4.460 -0.000 0.000 0.330 66 C C 1.846 176.844 174.990 0.013 0.000 2.590 66 C CA -0.099 58.944 59.018 0.042 0.000 1.822 66 C CB 0.085 27.949 27.740 0.206 0.000 1.989 66 C HN 0.419 nan 8.230 nan 0.000 0.437 67 G N -0.794 108.015 108.800 0.016 0.000 3.192 67 G HA2 0.311 4.271 3.960 -0.000 0.000 0.239 67 G HA3 0.311 4.271 3.960 -0.000 0.000 0.239 67 G C 0.041 174.933 174.900 -0.014 0.000 1.084 67 G CA 0.059 45.154 45.100 -0.008 0.000 0.784 67 G HN 0.717 nan 8.290 nan 0.000 0.540 68 E N 1.816 122.005 120.200 -0.019 0.000 2.415 68 E HA 0.156 4.506 4.350 -0.000 0.000 0.263 68 E C -0.356 176.251 176.600 0.012 0.000 0.995 68 E CA 0.002 56.367 56.400 -0.057 0.000 0.915 68 E CB 0.701 30.297 29.700 -0.173 0.000 0.951 68 E HN 0.078 nan 8.360 nan 0.000 0.449 69 D N 4.303 124.700 120.400 -0.005 0.000 2.688 69 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 69 D C 0.136 176.462 176.300 0.044 0.000 1.116 69 D CA 0.191 54.205 54.000 0.024 0.000 1.023 69 D CB 0.136 40.930 40.800 -0.011 0.000 1.100 69 D HN 0.234 nan 8.370 nan 0.000 0.487 70 R N 0.125 120.687 120.500 0.102 0.000 2.659 70 R HA 0.192 4.532 4.340 -0.000 0.000 0.418 70 R C -0.370 176.058 176.300 0.214 0.000 1.076 70 R CA -0.270 55.912 56.100 0.136 0.000 1.093 70 R CB 1.253 31.639 30.300 0.144 0.000 1.400 70 R HN -0.014 nan 8.270 nan 0.000 0.583 71 V N 2.007 122.080 119.914 0.266 0.000 2.406 71 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 71 V C -0.129 176.231 176.094 0.443 0.000 1.043 71 V CA -0.220 62.311 62.300 0.384 0.000 0.915 71 V CB 1.396 33.487 31.823 0.446 0.000 0.988 71 V HN 0.151 nan 8.190 nan 0.000 0.466 72 D N 3.460 124.100 120.400 0.400 0.000 2.433 72 D HA 0.383 5.023 4.640 -0.000 0.000 0.236 72 D C -0.174 176.282 176.300 0.261 0.000 1.026 72 D CA -0.746 53.459 54.000 0.342 0.000 0.884 72 D CB 2.048 42.950 40.800 0.170 0.000 1.384 72 D HN 0.354 nan 8.370 nan 0.000 0.477 73 R N 0.838 121.343 120.500 0.007 0.000 2.438 73 R HA 0.063 4.403 4.340 -0.000 0.000 0.287 73 R C 0.573 176.643 176.300 -0.382 0.000 1.077 73 R CA -0.013 55.707 56.100 -0.633 0.000 1.034 73 R CB 0.624 30.492 30.300 -0.721 0.000 0.993 73 R HN 0.306 nan 8.270 nan 0.000 0.459 74 Q N 1.498 121.014 119.800 -0.473 0.000 2.350 74 Q HA 0.253 4.593 4.340 -0.000 0.000 0.225 74 Q C 0.343 176.181 176.000 -0.271 0.000 0.878 74 Q CA 0.650 56.286 55.803 -0.280 0.000 0.935 74 Q CB 1.803 30.406 28.738 -0.225 0.000 1.099 74 Q HN 0.907 nan 8.270 nan 0.000 0.527 75 G N -0.469 108.105 108.800 -0.377 0.000 2.325 75 G HA2 0.076 4.036 3.960 -0.000 0.000 0.295 75 G HA3 0.076 4.036 3.960 -0.000 0.000 0.295 75 G C -1.254 173.436 174.900 -0.350 0.000 1.274 75 G CA -0.750 44.181 45.100 -0.282 0.000 0.857 75 G HN -0.159 nan 8.290 nan 0.000 0.499 76 T N 1.433 115.839 114.554 -0.246 0.000 2.759 76 T HA 0.411 4.761 4.350 -0.000 0.000 0.273 76 T C 1.545 176.078 174.700 -0.279 0.000 0.938 76 T CA 1.924 63.873 62.100 -0.251 0.000 1.197 76 T CB 0.007 68.777 68.868 -0.163 0.000 0.887 76 T HN 2.292 nan 8.240 nan 0.000 0.540 77 G N 3.682 112.273 108.800 -0.348 0.000 2.179 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 77 G C 0.172 174.880 174.900 -0.321 0.000 0.977 77 G CA -0.359 44.604 45.100 -0.229 0.000 0.641 77 G HN 0.698 nan 8.290 nan 0.000 0.533 78 I N -0.069 120.169 120.570 -0.553 0.000 2.359 78 I HA 0.596 4.766 4.170 -0.000 0.000 0.294 78 I C 0.092 175.664 176.117 -0.909 0.000 0.987 78 I CA -0.832 60.148 61.300 -0.534 0.000 1.225 78 I CB 0.769 38.563 38.000 -0.343 0.000 1.366 78 I HN 0.118 nan 8.210 nan 0.000 0.466 79 W N 4.522 125.506 121.300 -0.528 0.000 2.882 79 W HA 0.685 5.345 4.660 -0.000 0.000 0.345 79 W C -0.458 175.811 176.519 -0.417 0.000 1.125 79 W CA -0.521 56.477 57.345 -0.577 0.000 1.167 79 W CB 1.430 30.271 29.460 -1.032 0.000 1.431 79 W HN 0.319 nan 8.180 nan 0.000 0.543 80 Q N 1.136 121.023 119.800 0.146 0.000 2.386 80 Q HA 0.418 4.758 4.340 -0.000 0.000 0.274 80 Q C -1.661 174.529 176.000 0.317 0.000 1.011 80 Q CA -0.679 55.260 55.803 0.227 0.000 0.867 80 Q CB 2.042 30.839 28.738 0.098 0.000 1.409 80 Q HN 0.708 nan 8.270 nan 0.000 0.395 81 C N 3.203 122.719 119.300 0.360 0.000 2.303 81 C HA 0.425 4.885 4.460 -0.000 0.000 0.341 81 C C 1.679 176.814 174.990 0.241 0.000 1.244 81 C CA 0.356 59.566 59.018 0.320 0.000 1.765 81 C CB -0.373 27.576 27.740 0.348 0.000 2.379 81 C HN 0.942 nan 8.230 nan 0.000 0.530 82 S N 4.444 120.272 115.700 0.213 0.000 2.442 82 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 82 S C 1.408 176.129 174.600 0.202 0.000 1.007 82 S CA 1.062 59.365 58.200 0.172 0.000 0.965 82 S CB -0.495 62.791 63.200 0.143 0.000 0.773 82 S HN 0.956 nan 8.310 nan 0.000 0.504 83 Y N 2.625 122.978 120.300 0.088 0.000 2.117 83 Y HA -0.054 4.496 4.550 -0.000 0.000 0.277 83 Y C 2.721 178.662 175.900 0.068 0.000 1.104 83 Y CA 0.980 59.120 58.100 0.067 0.000 1.089 83 Y CB -1.011 37.484 38.460 0.060 0.000 0.999 83 Y HN 0.509 nan 8.280 nan 0.000 0.480 84 C N -0.286 118.975 119.300 -0.064 0.000 2.697 84 C HA 0.299 4.759 4.460 -0.000 0.000 0.267 84 C C 0.266 175.265 174.990 0.016 0.000 1.278 84 C CA 0.088 59.013 59.018 -0.156 0.000 1.708 84 C CB -1.028 26.641 27.740 -0.119 0.000 1.860 84 C HN 0.649 nan 8.230 nan 0.000 0.589 85 D N -1.428 119.030 120.400 0.097 0.000 2.981 85 D HA -0.219 4.421 4.640 -0.000 0.000 0.223 85 D C -0.355 176.067 176.300 0.204 0.000 1.151 85 D CA 1.197 55.271 54.000 0.124 0.000 0.827 85 D CB -1.987 38.853 40.800 0.067 0.000 1.101 85 D HN 0.766 nan 8.370 nan 0.000 0.426 86 Y N 1.788 122.155 120.300 0.111 0.000 2.531 86 Y HA 0.275 4.825 4.550 0.000 0.000 0.347 86 Y C 0.571 176.650 175.900 0.298 0.000 1.024 86 Y CA -0.240 57.949 58.100 0.148 0.000 1.306 86 Y CB 0.382 38.894 38.460 0.085 0.000 1.149 86 Y HN -0.150 nan 8.280 nan 0.000 0.527 87 K N 7.829 128.208 120.400 -0.035 0.000 2.211 87 K HA 0.468 4.788 4.320 -0.000 0.000 0.275 87 K C -1.397 175.106 176.600 -0.162 0.000 1.024 87 K CA -0.425 55.835 56.287 -0.044 0.000 0.887 87 K CB 0.498 32.981 32.500 -0.029 0.000 1.084 87 K HN 0.640 nan 8.250 nan 0.000 0.463 88 F N -0.678 119.082 119.950 -0.317 0.000 2.745 88 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 88 F C -0.637 175.154 175.800 -0.016 0.000 1.155 88 F CA -1.192 56.645 58.000 -0.272 0.000 0.937 88 F CB 1.021 39.739 39.000 -0.470 0.000 1.361 88 F HN 0.369 nan 8.300 nan 0.000 0.472 89 T N -0.784 113.801 114.554 0.050 0.000 2.907 89 T HA 0.849 5.199 4.350 -0.000 0.000 0.284 89 T C -0.209 174.564 174.700 0.122 0.000 1.004 89 T CA 0.046 62.166 62.100 0.033 0.000 1.063 89 T CB 1.182 70.080 68.868 0.050 0.000 0.992 89 T HN 1.498 nan 8.240 nan 0.000 0.483 90 G N 0.261 109.156 108.800 0.159 0.000 2.619 90 G HA2 0.655 4.614 3.960 -0.000 0.000 0.305 90 G HA3 0.655 4.614 3.960 -0.000 0.000 0.305 90 G C 0.004 175.007 174.900 0.172 0.000 1.330 90 G CA -0.493 44.672 45.100 0.108 0.000 0.789 90 G HN 0.959 nan 8.290 nan 0.000 0.487 91 G N -0.554 108.302 108.800 0.094 0.000 2.732 91 G HA2 0.363 4.323 3.960 -0.000 0.000 0.244 91 G HA3 0.363 4.323 3.960 -0.000 0.000 0.244 91 G C 1.244 176.206 174.900 0.103 0.000 1.226 91 G CA 0.779 45.921 45.100 0.070 0.000 0.860 91 G HN 0.762 nan 8.290 nan 0.000 0.583 92 S N -0.420 115.181 115.700 -0.164 0.000 2.368 92 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 92 S C 1.435 175.703 174.600 -0.554 0.000 1.030 92 S CA 1.591 59.473 58.200 -0.529 0.000 0.999 92 S CB -0.270 62.323 63.200 -1.012 0.000 0.844 92 S HN 0.634 nan 8.310 nan 0.000 0.459 93 Y N -0.052 120.377 120.300 0.215 0.000 2.471 93 Y HA 0.421 4.971 4.550 -0.000 0.000 0.249 93 Y C 0.232 176.365 175.900 0.389 0.000 1.116 93 Y CA -0.541 57.717 58.100 0.263 0.000 1.240 93 Y CB 0.556 39.099 38.460 0.138 0.000 1.251 93 Y HN -0.098 nan 8.280 nan 0.000 0.527 94 K N 1.612 122.219 120.400 0.344 0.000 2.375 94 K HA 0.281 4.601 4.320 -0.000 0.000 0.249 94 K C -2.285 174.038 176.600 -0.460 0.000 0.942 94 K CA -2.062 54.184 56.287 -0.068 0.000 0.806 94 K CB 2.220 34.689 32.500 -0.052 0.000 1.227 94 K HN -0.303 nan 8.250 nan 0.000 0.430 95 P HA -0.085 nan 4.420 nan 0.000 0.225 95 P C -0.666 176.310 177.300 -0.540 0.000 1.156 95 P CA 1.007 63.174 63.100 -1.556 0.000 0.787 95 P CB 0.569 31.360 31.700 -1.516 0.000 0.802 96 E N -0.362 119.632 120.200 -0.344 0.000 2.275 96 E HA 0.323 4.673 4.350 -0.000 0.000 0.270 96 E C -0.368 176.180 176.600 -0.087 0.000 0.882 96 E CA -0.573 55.741 56.400 -0.144 0.000 0.758 96 E CB 2.073 31.710 29.700 -0.104 0.000 1.195 96 E HN -0.048 nan 8.360 nan 0.000 0.419 97 T N -0.684 113.846 114.554 -0.039 0.000 2.945 97 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 97 T C -2.117 172.580 174.700 -0.005 0.000 1.025 97 T CA -2.162 59.930 62.100 -0.013 0.000 1.039 97 T CB 1.752 70.621 68.868 0.002 0.000 1.068 97 T HN 0.023 nan 8.240 nan 0.000 0.497 98 P HA 0.006 nan 4.420 nan 0.000 0.216 98 P C 1.767 179.070 177.300 0.005 0.000 1.153 98 P CA 1.328 64.430 63.100 0.005 0.000 0.858 98 P CB -0.334 31.372 31.700 0.010 0.000 0.789 99 G N -0.687 108.118 108.800 0.007 0.000 2.422 99 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 99 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 99 G C 1.753 176.657 174.900 0.007 0.000 1.140 99 G CA 0.807 45.911 45.100 0.008 0.000 0.775 99 G HN 0.360 nan 8.290 nan 0.000 0.545 100 G N 0.847 109.650 108.800 0.006 0.000 2.408 100 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 100 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 100 G C 1.756 176.660 174.900 0.006 0.000 1.150 100 G CA 0.884 45.989 45.100 0.009 0.000 0.776 100 G HN 0.474 nan 8.290 nan 0.000 0.542 101 K N 0.030 120.431 120.400 0.001 0.000 2.362 101 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 101 K C 2.561 179.161 176.600 0.001 0.000 1.046 101 K CA 1.165 57.451 56.287 -0.002 0.000 0.952 101 K CB -0.082 32.415 32.500 -0.005 0.000 0.753 101 K HN 0.192 nan 8.250 nan 0.000 0.466 102 T N 0.929 115.485 114.554 0.003 0.000 2.770 102 T HA -0.087 4.263 4.350 -0.000 0.000 0.263 102 T C 2.011 176.713 174.700 0.004 0.000 1.039 102 T CA 1.066 63.168 62.100 0.003 0.000 1.142 102 T CB -0.131 68.740 68.868 0.005 0.000 0.868 102 T HN -0.063 nan 8.240 nan 0.000 0.435 103 V N 1.933 121.851 119.914 0.006 0.000 2.278 103 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 103 V C 2.551 178.648 176.094 0.005 0.000 1.062 103 V CA 1.825 64.129 62.300 0.007 0.000 1.038 103 V CB -0.733 31.097 31.823 0.011 0.000 0.646 103 V HN 0.412 nan 8.190 nan 0.000 0.447 104 R N -0.140 120.362 120.500 0.004 0.000 2.103 104 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 104 R C 2.547 178.846 176.300 -0.000 0.000 1.132 104 R CA 2.076 58.176 56.100 0.001 0.000 0.925 104 R CB -0.514 29.785 30.300 -0.002 0.000 0.842 104 R HN 0.486 nan 8.270 nan 0.000 0.430 105 R N 0.814 121.313 120.500 -0.001 0.000 2.168 105 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 105 R C 1.547 177.847 176.300 -0.000 0.000 1.123 105 R CA 1.872 57.971 56.100 -0.001 0.000 0.928 105 R CB -0.720 29.579 30.300 -0.000 0.000 0.873 105 R HN 0.317 nan 8.270 nan 0.000 0.434 106 S N 0.000 115.701 115.700 0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.201 58.200 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517