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 3ccl_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 0.000 174.500 174.600 -0.166 0.000 0.000 34 S CA 0.000 58.147 58.200 -0.088 0.000 0.000 34 S CB 0.000 63.157 63.200 -0.072 0.000 0.000 35 S N 1.558 117.170 115.700 -0.147 0.000 2.561 35 S HA 0.428 4.898 4.470 -0.000 0.000 0.245 35 S C 1.566 176.092 174.600 -0.124 0.000 1.001 35 S CA 0.175 58.228 58.200 -0.244 0.000 1.002 35 S CB 0.359 63.541 63.200 -0.031 0.000 0.805 35 S HN 0.721 nan 8.310 nan 0.000 0.458 36 G N 2.708 111.450 108.800 -0.097 0.000 2.509 36 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 36 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 36 G C 1.501 176.387 174.900 -0.022 0.000 1.124 36 G CA 0.168 45.248 45.100 -0.033 0.000 0.776 36 G HN 0.621 nan 8.290 nan 0.000 0.547 37 R N -0.639 119.801 120.500 -0.100 0.000 2.189 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.218 37 R C 1.610 178.003 176.300 0.154 0.000 1.074 37 R CA 0.572 56.646 56.100 -0.044 0.000 0.991 37 R CB -0.564 29.647 30.300 -0.148 0.000 0.883 37 R HN 0.396 nan 8.270 nan 0.000 0.457 38 F N 1.977 121.987 119.950 0.099 0.000 2.811 38 F HA 0.172 4.699 4.527 0.000 0.000 0.301 38 F C 1.766 177.579 175.800 0.022 0.000 1.151 38 F CA -0.183 57.925 58.000 0.179 0.000 1.412 38 F CB 0.164 39.348 39.000 0.307 0.000 1.113 38 F HN 0.348 nan 8.300 nan 0.000 0.579 39 G N 1.583 110.485 108.800 0.169 0.000 2.627 39 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.312 39 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.312 39 G C 0.803 175.716 174.900 0.021 0.000 1.299 39 G CA 0.210 45.343 45.100 0.056 0.000 0.989 39 G HN 0.450 nan 8.290 nan 0.000 0.547 40 A N 0.142 122.939 122.820 -0.039 0.000 2.462 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.261 40 A C 1.251 178.757 177.584 -0.130 0.000 1.323 40 A CA 0.674 52.678 52.037 -0.054 0.000 0.913 40 A CB -0.069 18.904 19.000 -0.045 0.000 1.028 40 A HN 0.551 nan 8.150 nan 0.000 0.511 41 R N -2.376 117.972 120.500 -0.253 0.000 2.691 41 R HA 0.574 4.914 4.340 -0.000 0.000 0.259 41 R C 0.017 176.008 176.300 -0.516 0.000 1.048 41 R CA -0.475 55.285 56.100 -0.566 0.000 1.086 41 R CB 0.350 29.960 30.300 -1.151 0.000 1.166 41 R HN 0.410 nan 8.270 nan 0.000 0.526 42 Y N -1.195 119.060 120.300 -0.075 0.000 3.021 42 Y HA -0.358 4.192 4.550 -0.000 0.000 0.469 42 Y C 0.864 176.731 175.900 -0.055 0.000 1.266 42 Y CA 0.952 58.990 58.100 -0.104 0.000 2.486 42 Y CB -1.552 36.776 38.460 -0.219 0.000 0.892 42 Y HN 0.994 nan 8.280 nan 0.000 0.506 43 G N -0.318 108.532 108.800 0.083 0.000 2.619 43 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 43 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 43 G C 0.022 174.966 174.900 0.074 0.000 1.256 43 G CA -0.256 44.879 45.100 0.058 0.000 0.826 43 G HN 0.302 nan 8.290 nan 0.000 0.619 44 R N -0.192 120.340 120.500 0.052 0.000 2.196 44 R HA -0.145 4.195 4.340 -0.000 0.000 0.227 44 R C 2.732 179.066 176.300 0.057 0.000 1.108 44 R CA 2.457 58.588 56.100 0.052 0.000 0.884 44 R CB -1.023 29.298 30.300 0.035 0.000 0.839 44 R HN 0.499 nan 8.270 nan 0.000 0.431 45 V N 0.979 120.918 119.914 0.042 0.000 2.250 45 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 45 V C 2.467 178.585 176.094 0.040 0.000 1.065 45 V CA 2.292 64.613 62.300 0.035 0.000 1.039 45 V CB -0.619 31.218 31.823 0.024 0.000 0.647 45 V HN 0.413 nan 8.190 nan 0.000 0.446 46 S N 0.005 115.729 115.700 0.041 0.000 2.365 46 S HA -0.267 4.203 4.470 -0.000 0.000 0.221 46 S C 1.940 176.585 174.600 0.074 0.000 1.037 46 S CA 2.253 60.468 58.200 0.024 0.000 1.060 46 S CB -0.436 62.767 63.200 0.004 0.000 0.974 46 S HN 0.790 nan 8.310 nan 0.000 0.427 47 R N 1.124 121.716 120.500 0.154 0.000 2.276 47 R HA 0.177 4.517 4.340 -0.000 0.000 0.203 47 R C 2.127 178.529 176.300 0.169 0.000 1.017 47 R CA 0.777 57.049 56.100 0.286 0.000 1.010 47 R CB -0.167 30.400 30.300 0.446 0.000 0.900 47 R HN 0.266 nan 8.270 nan 0.000 0.469 48 R N 1.247 121.808 120.500 0.103 0.000 2.080 48 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 48 R C 1.932 178.258 176.300 0.045 0.000 1.107 48 R CA 0.736 56.874 56.100 0.064 0.000 0.980 48 R CB 0.082 30.411 30.300 0.049 0.000 0.879 48 R HN 0.169 nan 8.270 nan 0.000 0.439 49 R N -0.125 120.398 120.500 0.039 0.000 2.148 49 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 49 R C 2.111 178.411 176.300 0.000 0.000 1.088 49 R CA 1.024 57.134 56.100 0.017 0.000 0.985 49 R CB 0.026 30.331 30.300 0.009 0.000 0.880 49 R HN 0.101 nan 8.270 nan 0.000 0.451 50 V N 0.703 120.633 119.914 0.028 0.000 2.453 50 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 50 V C 2.334 178.420 176.094 -0.014 0.000 1.048 50 V CA 1.851 64.160 62.300 0.015 0.000 1.049 50 V CB -0.404 31.514 31.823 0.159 0.000 0.672 50 V HN 0.369 nan 8.190 nan 0.000 0.457 51 A N -0.084 122.740 122.820 0.007 0.000 1.873 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 51 A C 2.165 179.746 177.584 -0.005 0.000 1.186 51 A CA 1.760 53.791 52.037 -0.010 0.000 0.616 51 A CB -0.379 18.624 19.000 0.005 0.000 0.823 51 A HN 0.611 nan 8.150 nan 0.000 0.442 52 E N -0.227 119.976 120.200 0.004 0.000 2.028 52 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 52 E C 1.903 178.512 176.600 0.015 0.000 0.988 52 E CA 1.241 57.648 56.400 0.013 0.000 0.799 52 E CB -0.330 29.380 29.700 0.017 0.000 0.755 52 E HN 0.646 nan 8.360 nan 0.000 0.447 53 I N 1.463 122.027 120.570 -0.010 0.000 2.264 53 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 53 I C 2.075 178.187 176.117 -0.007 0.000 1.111 53 I CA 1.334 62.617 61.300 -0.029 0.000 1.382 53 I CB -0.197 37.711 38.000 -0.153 0.000 1.060 53 I HN 0.120 nan 8.210 nan 0.000 0.418 54 E N -0.560 119.625 120.200 -0.024 0.000 2.442 54 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 54 E C 2.122 178.746 176.600 0.040 0.000 1.030 54 E CA 0.496 56.898 56.400 0.003 0.000 0.869 54 E CB 0.189 29.865 29.700 -0.040 0.000 0.857 54 E HN 0.305 nan 8.360 nan 0.000 0.505 55 S N 1.219 116.940 115.700 0.035 0.000 2.362 55 S HA -0.162 4.308 4.470 -0.000 0.000 0.221 55 S C 1.967 176.610 174.600 0.073 0.000 1.032 55 S CA 1.048 59.271 58.200 0.038 0.000 0.973 55 S CB 0.044 63.258 63.200 0.023 0.000 0.849 55 S HN 0.248 nan 8.310 nan 0.000 0.465 56 E N 0.037 120.296 120.200 0.097 0.000 2.268 56 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 56 E C 2.008 178.773 176.600 0.275 0.000 0.995 56 E CA 0.791 57.281 56.400 0.150 0.000 0.836 56 E CB -0.154 29.625 29.700 0.131 0.000 0.763 56 E HN 0.627 nan 8.360 nan 0.000 0.491 57 M N 0.369 120.129 119.600 0.266 0.000 2.200 57 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 57 M C 0.951 177.510 176.300 0.433 0.000 1.066 57 M CA 1.319 56.862 55.300 0.405 0.000 1.127 57 M CB 0.201 32.983 32.600 0.304 0.000 1.379 57 M HN -0.023 nan 8.290 nan 0.000 0.420 58 N N 1.097 119.933 118.700 0.227 0.000 2.467 58 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 58 N C -0.287 175.252 175.510 0.048 0.000 1.106 58 N CA 0.321 53.456 53.050 0.141 0.000 0.892 58 N CB -0.118 38.410 38.487 0.068 0.000 0.969 58 N HN 0.517 nan 8.380 nan 0.000 0.454 59 E N 0.689 120.872 120.200 -0.029 0.000 2.425 59 E HA -0.003 4.347 4.350 -0.000 0.000 0.258 59 E C -0.543 175.724 176.600 -0.554 0.000 1.151 59 E CA 0.037 56.283 56.400 -0.257 0.000 0.958 59 E CB 0.486 30.035 29.700 -0.253 0.000 0.968 59 E HN 0.105 nan 8.360 nan 0.000 0.451 60 D N 1.606 121.786 120.400 -0.367 0.000 2.343 60 D HA 0.097 4.737 4.640 -0.000 0.000 0.255 60 D C -0.488 175.595 176.300 -0.361 0.000 1.187 60 D CA 0.315 54.156 54.000 -0.264 0.000 0.875 60 D CB 0.409 41.144 40.800 -0.110 0.000 1.136 60 D HN 0.274 nan 8.370 nan 0.000 0.469 61 H N 0.336 119.439 119.070 0.055 0.000 2.492 61 H HA 0.454 5.010 4.556 0.000 0.000 0.345 61 H C -0.165 175.191 175.328 0.047 0.000 1.136 61 H CA -0.850 55.216 56.048 0.030 0.000 1.202 61 H CB 1.621 31.383 29.762 -0.000 0.000 1.524 61 H HN 0.332 nan 8.280 nan 0.000 0.506 62 A N 2.211 125.115 122.820 0.140 0.000 2.444 62 A HA 0.135 4.455 4.320 -0.000 0.000 0.273 62 A C 0.748 178.387 177.584 0.091 0.000 1.136 62 A CA -0.373 51.715 52.037 0.084 0.000 0.799 62 A CB -0.527 18.497 19.000 0.041 0.000 1.081 62 A HN 0.823 nan 8.150 nan 0.000 0.509 63 C N 5.632 124.996 119.300 0.106 0.000 2.648 63 C HA 0.305 4.765 4.460 -0.000 0.000 0.419 63 C C -0.715 174.268 174.990 -0.012 0.000 1.352 63 C CA -1.164 57.916 59.018 0.102 0.000 1.816 63 C CB -0.156 27.683 27.740 0.166 0.000 2.598 63 C HN 0.784 nan 8.230 nan 0.000 0.598 64 P HA -0.073 nan 4.420 nan 0.000 0.218 64 P C 1.143 178.305 177.300 -0.230 0.000 1.149 64 P CA 1.277 64.263 63.100 -0.190 0.000 0.817 64 P CB 0.082 31.599 31.700 -0.304 0.000 0.785 65 N N -0.495 118.024 118.700 -0.301 0.000 2.063 65 N HA -0.095 4.645 4.740 -0.000 0.000 0.192 65 N C 1.188 176.608 175.510 -0.150 0.000 1.071 65 N CA 1.331 54.163 53.050 -0.362 0.000 0.858 65 N CB -1.098 37.150 38.487 -0.398 0.000 1.050 65 N HN 0.205 nan 8.380 nan 0.000 0.434 66 C N -2.240 117.038 119.300 -0.037 0.000 1.780 66 C HA 0.722 5.182 4.460 -0.000 0.000 0.280 66 C C 1.777 176.784 174.990 0.028 0.000 2.989 66 C CA 0.084 59.127 59.018 0.041 0.000 1.799 66 C CB -0.151 27.708 27.740 0.198 0.000 2.096 66 C HN 0.440 nan 8.230 nan 0.000 0.355 67 G N -0.606 108.223 108.800 0.048 0.000 3.528 67 G HA2 0.361 4.321 3.960 -0.000 0.000 0.266 67 G HA3 0.361 4.321 3.960 -0.000 0.000 0.266 67 G C -0.121 174.789 174.900 0.015 0.000 1.004 67 G CA 0.067 45.178 45.100 0.018 0.000 0.853 67 G HN 0.679 nan 8.290 nan 0.000 0.501 68 E N 1.442 121.661 120.200 0.031 0.000 2.373 68 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 68 E C -0.299 176.322 176.600 0.035 0.000 1.032 68 E CA -0.122 56.271 56.400 -0.012 0.000 0.889 68 E CB 0.810 30.457 29.700 -0.089 0.000 0.984 68 E HN 0.036 nan 8.360 nan 0.000 0.425 69 D N 3.921 124.325 120.400 0.008 0.000 2.845 69 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 69 D C -0.119 176.212 176.300 0.051 0.000 1.158 69 D CA 0.193 54.211 54.000 0.030 0.000 0.990 69 D CB 0.107 40.903 40.800 -0.007 0.000 1.094 69 D HN 0.194 nan 8.370 nan 0.000 0.486 70 R N 0.165 120.731 120.500 0.111 0.000 2.734 70 R HA 0.228 4.568 4.340 -0.000 0.000 0.395 70 R C -0.603 175.831 176.300 0.223 0.000 1.096 70 R CA -0.257 55.929 56.100 0.143 0.000 1.071 70 R CB 1.244 31.630 30.300 0.144 0.000 1.348 70 R HN -0.062 nan 8.270 nan 0.000 0.600 71 V N 1.614 121.694 119.914 0.276 0.000 2.370 71 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 71 V C -0.311 176.061 176.094 0.463 0.000 1.023 71 V CA -0.588 61.947 62.300 0.391 0.000 0.857 71 V CB 1.573 33.664 31.823 0.446 0.000 0.985 71 V HN 0.233 nan 8.190 nan 0.000 0.443 72 D N 3.454 124.092 120.400 0.397 0.000 2.340 72 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 72 D C -0.169 176.270 176.300 0.232 0.000 1.001 72 D CA -0.754 53.448 54.000 0.336 0.000 0.888 72 D CB 2.096 42.996 40.800 0.166 0.000 1.310 72 D HN 0.346 nan 8.370 nan 0.000 0.474 73 R N 0.823 121.299 120.500 -0.039 0.000 2.438 73 R HA 0.050 4.390 4.340 -0.000 0.000 0.287 73 R C 0.615 176.666 176.300 -0.416 0.000 1.077 73 R CA -0.020 55.653 56.100 -0.712 0.000 1.034 73 R CB 0.649 30.466 30.300 -0.804 0.000 0.993 73 R HN 0.313 nan 8.270 nan 0.000 0.459 74 Q N 1.556 121.060 119.800 -0.493 0.000 2.423 74 Q HA 0.251 4.591 4.340 -0.000 0.000 0.231 74 Q C 0.447 176.285 176.000 -0.269 0.000 0.894 74 Q CA 0.864 56.494 55.803 -0.289 0.000 0.938 74 Q CB 1.586 30.184 28.738 -0.233 0.000 1.079 74 Q HN 0.875 nan 8.270 nan 0.000 0.552 75 G N -0.629 107.954 108.800 -0.362 0.000 2.570 75 G HA2 0.214 4.174 3.960 -0.000 0.000 0.310 75 G HA3 0.214 4.174 3.960 -0.000 0.000 0.310 75 G C -1.264 173.447 174.900 -0.315 0.000 1.266 75 G CA -0.581 44.361 45.100 -0.264 0.000 0.825 75 G HN -0.151 nan 8.290 nan 0.000 0.483 76 T N 1.249 115.673 114.554 -0.217 0.000 2.775 76 T HA 0.433 4.783 4.350 -0.000 0.000 0.281 76 T C 1.386 175.940 174.700 -0.243 0.000 0.908 76 T CA 1.696 63.669 62.100 -0.211 0.000 1.123 76 T CB 0.132 68.919 68.868 -0.134 0.000 0.879 76 T HN 2.143 nan 8.240 nan 0.000 0.547 77 G N 3.762 112.381 108.800 -0.301 0.000 2.179 77 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 77 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 77 G C 0.125 174.860 174.900 -0.275 0.000 0.977 77 G CA -0.410 44.575 45.100 -0.192 0.000 0.641 77 G HN 0.693 nan 8.290 nan 0.000 0.533 78 I N -0.234 120.013 120.570 -0.539 0.000 2.377 78 I HA 0.626 4.796 4.170 -0.000 0.000 0.293 78 I C -0.015 175.549 176.117 -0.921 0.000 0.987 78 I CA -0.958 60.024 61.300 -0.530 0.000 1.185 78 I CB 0.942 38.735 38.000 -0.345 0.000 1.341 78 I HN 0.102 nan 8.210 nan 0.000 0.455 79 W N 4.497 125.464 121.300 -0.555 0.000 2.882 79 W HA 0.696 5.356 4.660 -0.000 0.000 0.345 79 W C -0.441 175.777 176.519 -0.501 0.000 1.125 79 W CA -0.497 56.476 57.345 -0.619 0.000 1.167 79 W CB 1.410 30.256 29.460 -1.023 0.000 1.431 79 W HN 0.321 nan 8.180 nan 0.000 0.543 80 Q N 0.999 120.857 119.800 0.096 0.000 2.426 80 Q HA 0.428 4.768 4.340 -0.000 0.000 0.278 80 Q C -1.645 174.544 176.000 0.315 0.000 1.007 80 Q CA -0.723 55.202 55.803 0.204 0.000 0.850 80 Q CB 2.234 31.021 28.738 0.082 0.000 1.427 80 Q HN 0.707 nan 8.270 nan 0.000 0.391 81 C N 2.943 122.455 119.300 0.353 0.000 2.303 81 C HA 0.402 4.862 4.460 -0.000 0.000 0.341 81 C C 1.697 176.830 174.990 0.238 0.000 1.244 81 C CA 0.345 59.554 59.018 0.318 0.000 1.765 81 C CB -0.427 27.517 27.740 0.340 0.000 2.379 81 C HN 0.920 nan 8.230 nan 0.000 0.530 82 S N 4.487 120.317 115.700 0.216 0.000 2.447 82 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 82 S C 1.428 176.155 174.600 0.211 0.000 1.006 82 S CA 0.989 59.294 58.200 0.175 0.000 0.957 82 S CB -0.469 62.819 63.200 0.146 0.000 0.773 82 S HN 0.951 nan 8.310 nan 0.000 0.507 83 Y N 2.599 122.953 120.300 0.091 0.000 2.134 83 Y HA -0.017 4.533 4.550 -0.000 0.000 0.283 83 Y C 2.711 178.653 175.900 0.070 0.000 1.108 83 Y CA 0.846 58.988 58.100 0.070 0.000 1.096 83 Y CB -1.005 37.493 38.460 0.063 0.000 1.005 83 Y HN 0.512 nan 8.280 nan 0.000 0.487 84 C N -0.351 118.907 119.300 -0.070 0.000 2.791 84 C HA 0.313 4.773 4.460 -0.000 0.000 0.270 84 C C 0.467 175.465 174.990 0.013 0.000 1.257 84 C CA 0.180 59.099 59.018 -0.166 0.000 1.699 84 C CB -0.861 26.789 27.740 -0.151 0.000 1.904 84 C HN 0.654 nan 8.230 nan 0.000 0.603 85 D N -1.954 118.505 120.400 0.099 0.000 3.028 85 D HA -0.222 4.418 4.640 -0.000 0.000 0.207 85 D C -0.180 176.242 176.300 0.204 0.000 1.100 85 D CA 1.391 55.468 54.000 0.127 0.000 0.995 85 D CB -2.049 38.793 40.800 0.071 0.000 1.108 85 D HN 0.743 nan 8.370 nan 0.000 0.421 86 Y N 2.028 122.392 120.300 0.107 0.000 2.713 86 Y HA 0.175 4.725 4.550 0.000 0.000 0.341 86 Y C 0.653 176.733 175.900 0.300 0.000 1.167 86 Y CA 0.146 58.336 58.100 0.149 0.000 1.503 86 Y CB 0.243 38.757 38.460 0.090 0.000 1.199 86 Y HN -0.133 nan 8.280 nan 0.000 0.525 87 K N 7.803 128.186 120.400 -0.028 0.000 2.213 87 K HA 0.483 4.803 4.320 -0.000 0.000 0.270 87 K C -1.446 175.048 176.600 -0.178 0.000 1.002 87 K CA -0.503 55.752 56.287 -0.054 0.000 0.868 87 K CB 0.536 33.015 32.500 -0.034 0.000 1.093 87 K HN 0.616 nan 8.250 nan 0.000 0.454 88 F N -0.700 119.048 119.950 -0.336 0.000 2.711 88 F HA 0.423 4.950 4.527 -0.000 0.000 0.313 88 F C -0.483 175.297 175.800 -0.032 0.000 1.141 88 F CA -1.201 56.625 58.000 -0.290 0.000 0.941 88 F CB 0.983 39.682 39.000 -0.502 0.000 1.349 88 F HN 0.380 nan 8.300 nan 0.000 0.464 89 T N -0.641 113.933 114.554 0.034 0.000 2.909 89 T HA 0.809 5.159 4.350 -0.000 0.000 0.289 89 T C -0.091 174.684 174.700 0.125 0.000 1.005 89 T CA 0.208 62.324 62.100 0.026 0.000 1.084 89 T CB 1.156 70.051 68.868 0.045 0.000 0.975 89 T HN 1.451 nan 8.240 nan 0.000 0.509 90 G N 0.477 109.371 108.800 0.156 0.000 2.731 90 G HA2 0.672 4.632 3.960 -0.000 0.000 0.309 90 G HA3 0.672 4.632 3.960 -0.000 0.000 0.309 90 G C 0.075 175.059 174.900 0.140 0.000 1.273 90 G CA -0.492 44.672 45.100 0.106 0.000 0.798 90 G HN 0.973 nan 8.290 nan 0.000 0.509 91 G N -0.777 108.065 108.800 0.069 0.000 2.750 91 G HA2 0.353 4.313 3.960 -0.000 0.000 0.250 91 G HA3 0.353 4.313 3.960 -0.000 0.000 0.250 91 G C 1.258 176.232 174.900 0.123 0.000 1.230 91 G CA 0.908 46.047 45.100 0.064 0.000 0.883 91 G HN 0.935 nan 8.290 nan 0.000 0.573 92 S N -1.143 114.495 115.700 -0.103 0.000 2.387 92 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 92 S C 1.600 175.938 174.600 -0.436 0.000 1.026 92 S CA 1.331 59.288 58.200 -0.405 0.000 0.972 92 S CB -0.218 62.518 63.200 -0.773 0.000 0.814 92 S HN 0.592 nan 8.310 nan 0.000 0.477 93 Y N 0.065 120.497 120.300 0.220 0.000 2.452 93 Y HA 0.425 4.975 4.550 -0.000 0.000 0.262 93 Y C 0.626 176.781 175.900 0.425 0.000 1.089 93 Y CA -0.642 57.618 58.100 0.267 0.000 1.262 93 Y CB 0.524 39.068 38.460 0.141 0.000 1.236 93 Y HN -0.058 nan 8.280 nan 0.000 0.512 94 K N 1.871 122.461 120.400 0.318 0.000 2.166 94 K HA 0.250 4.570 4.320 -0.000 0.000 0.245 94 K C -2.157 174.131 176.600 -0.520 0.000 0.967 94 K CA -2.030 54.205 56.287 -0.087 0.000 0.863 94 K CB 1.279 33.734 32.500 -0.075 0.000 1.107 94 K HN -0.250 nan 8.250 nan 0.000 0.436 95 P HA -0.039 nan 4.420 nan 0.000 0.236 95 P C -0.752 176.215 177.300 -0.555 0.000 1.177 95 P CA 0.904 63.054 63.100 -1.583 0.000 0.773 95 P CB 0.551 31.346 31.700 -1.510 0.000 0.878 96 E N -0.397 119.598 120.200 -0.341 0.000 2.291 96 E HA 0.264 4.614 4.350 -0.000 0.000 0.276 96 E C -0.469 176.080 176.600 -0.085 0.000 0.896 96 E CA -0.549 55.766 56.400 -0.142 0.000 0.774 96 E CB 1.936 31.575 29.700 -0.102 0.000 1.227 96 E HN -0.076 nan 8.360 nan 0.000 0.413 97 T N -0.471 114.059 114.554 -0.041 0.000 2.928 97 T HA 0.337 4.687 4.350 -0.000 0.000 0.284 97 T C -2.017 172.678 174.700 -0.008 0.000 1.008 97 T CA -2.012 60.079 62.100 -0.016 0.000 1.057 97 T CB 1.614 70.480 68.868 -0.003 0.000 1.018 97 T HN 0.035 nan 8.240 nan 0.000 0.493 98 P HA -0.006 nan 4.420 nan 0.000 0.216 98 P C 1.753 179.055 177.300 0.003 0.000 1.153 98 P CA 1.297 64.399 63.100 0.003 0.000 0.858 98 P CB -0.326 31.379 31.700 0.009 0.000 0.789 99 G N -0.977 107.826 108.800 0.005 0.000 2.484 99 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 99 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 99 G C 1.659 176.562 174.900 0.005 0.000 1.130 99 G CA 0.715 45.818 45.100 0.005 0.000 0.784 99 G HN 0.370 nan 8.290 nan 0.000 0.543 100 G N 0.680 109.482 108.800 0.003 0.000 2.464 100 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.217 100 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.217 100 G C 1.674 176.576 174.900 0.004 0.000 1.138 100 G CA 0.488 45.592 45.100 0.006 0.000 0.793 100 G HN 0.461 nan 8.290 nan 0.000 0.539 101 K N 0.175 120.575 120.400 -0.001 0.000 2.432 101 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 101 K C 2.265 178.864 176.600 -0.000 0.000 1.038 101 K CA 0.899 57.184 56.287 -0.003 0.000 0.986 101 K CB 0.117 32.613 32.500 -0.006 0.000 0.782 101 K HN 0.152 nan 8.250 nan 0.000 0.485 102 T N 0.616 115.171 114.554 0.002 0.000 2.978 102 T HA -0.048 4.302 4.350 -0.000 0.000 0.262 102 T C 1.966 176.668 174.700 0.003 0.000 1.063 102 T CA 0.617 62.719 62.100 0.002 0.000 1.140 102 T CB 0.010 68.880 68.868 0.003 0.000 0.886 102 T HN -0.068 nan 8.240 nan 0.000 0.470 103 V N 2.054 121.971 119.914 0.004 0.000 2.282 103 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 103 V C 2.544 178.640 176.094 0.004 0.000 1.057 103 V CA 1.727 64.030 62.300 0.006 0.000 1.032 103 V CB -0.694 31.135 31.823 0.010 0.000 0.645 103 V HN 0.410 nan 8.190 nan 0.000 0.447 104 R N 0.021 120.522 120.500 0.002 0.000 2.088 104 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 104 R C 2.503 178.802 176.300 -0.001 0.000 1.136 104 R CA 1.989 58.088 56.100 -0.000 0.000 0.926 104 R CB -0.554 29.744 30.300 -0.004 0.000 0.837 104 R HN 0.467 nan 8.270 nan 0.000 0.429 105 R N 0.960 121.459 120.500 -0.001 0.000 2.196 105 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 105 R C 1.551 177.850 176.300 -0.001 0.000 1.113 105 R CA 1.922 58.021 56.100 -0.001 0.000 0.899 105 R CB -0.983 29.316 30.300 -0.001 0.000 0.863 105 R HN 0.332 nan 8.270 nan 0.000 0.430 106 S N 0.000 115.700 115.700 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 58.200 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