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 2qex_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.207 176.300 -0.155 0.000 0.000 10 R CA 0.000 56.053 56.100 -0.079 0.000 0.000 10 R CB 0.000 30.274 30.300 -0.043 0.000 0.000 11 S N 0.615 116.231 115.700 -0.141 0.000 2.582 11 S HA 0.194 4.664 4.470 -0.000 0.000 0.234 11 S C 1.138 175.620 174.600 -0.197 0.000 0.961 11 S CA 0.153 58.197 58.200 -0.260 0.000 0.953 11 S CB 1.000 64.188 63.200 -0.021 0.000 0.800 11 S HN 0.600 nan 8.310 nan 0.000 0.471 12 G N 2.744 111.469 108.800 -0.125 0.000 2.535 12 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 12 G C 1.476 176.340 174.900 -0.060 0.000 1.122 12 G CA 0.284 45.351 45.100 -0.055 0.000 0.769 12 G HN 0.633 nan 8.290 nan 0.000 0.549 13 R N -0.714 119.684 120.500 -0.170 0.000 2.189 13 R HA 0.160 4.500 4.340 -0.000 0.000 0.218 13 R C 1.764 178.094 176.300 0.050 0.000 1.074 13 R CA 0.616 56.646 56.100 -0.117 0.000 0.991 13 R CB -0.616 29.556 30.300 -0.212 0.000 0.883 13 R HN 0.394 nan 8.270 nan 0.000 0.457 14 F N 1.933 121.947 119.950 0.106 0.000 2.604 14 F HA 0.117 4.644 4.527 0.000 0.000 0.298 14 F C 1.768 177.626 175.800 0.096 0.000 1.131 14 F CA 0.158 58.280 58.000 0.204 0.000 1.457 14 F CB -0.008 39.191 39.000 0.331 0.000 1.095 14 F HN 0.394 nan 8.300 nan 0.000 0.574 15 G N 1.061 109.985 108.800 0.208 0.000 2.575 15 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 15 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 15 G C 0.711 175.650 174.900 0.066 0.000 1.264 15 G CA -0.122 45.035 45.100 0.095 0.000 0.935 15 G HN 0.447 nan 8.290 nan 0.000 0.568 16 A N 0.170 122.991 122.820 0.002 0.000 2.261 16 A HA 0.440 4.760 4.320 -0.000 0.000 0.208 16 A C 1.390 178.917 177.584 -0.095 0.000 1.223 16 A CA 1.230 53.252 52.037 -0.025 0.000 0.833 16 A CB -0.265 18.717 19.000 -0.030 0.000 0.830 16 A HN 0.599 nan 8.150 nan 0.000 0.483 17 R N -2.583 117.805 120.500 -0.186 0.000 2.549 17 R HA 0.508 4.848 4.340 -0.000 0.000 0.267 17 R C -0.020 176.008 176.300 -0.454 0.000 1.045 17 R CA -0.422 55.367 56.100 -0.518 0.000 1.115 17 R CB 0.211 29.862 30.300 -1.081 0.000 1.121 17 R HN 0.406 nan 8.270 nan 0.000 0.543 18 Y N -1.307 118.946 120.300 -0.079 0.000 4.155 18 Y HA -0.325 4.225 4.550 -0.000 0.000 0.345 18 Y C 0.862 176.726 175.900 -0.060 0.000 1.140 18 Y CA 0.923 58.956 58.100 -0.113 0.000 2.047 18 Y CB -1.821 36.492 38.460 -0.245 0.000 0.946 18 Y HN 1.076 nan 8.280 nan 0.000 0.456 19 G N -0.115 108.721 108.800 0.061 0.000 2.730 19 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 19 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 19 G C 0.236 175.178 174.900 0.070 0.000 1.343 19 G CA -0.150 44.980 45.100 0.049 0.000 0.826 19 G HN 0.348 nan 8.290 nan 0.000 0.582 20 R N 0.073 120.603 120.500 0.049 0.000 2.122 20 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 20 R C 2.749 179.080 176.300 0.051 0.000 1.129 20 R CA 2.287 58.417 56.100 0.049 0.000 0.925 20 R CB -0.839 29.481 30.300 0.033 0.000 0.850 20 R HN 0.475 nan 8.270 nan 0.000 0.431 21 V N 0.878 120.814 119.914 0.037 0.000 2.252 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 21 V C 2.412 178.526 176.094 0.033 0.000 1.056 21 V CA 2.233 64.551 62.300 0.030 0.000 1.022 21 V CB -0.579 31.256 31.823 0.019 0.000 0.641 21 V HN 0.346 nan 8.190 nan 0.000 0.445 22 S N 0.204 115.925 115.700 0.035 0.000 2.351 22 S HA -0.224 4.246 4.470 -0.000 0.000 0.220 22 S C 1.971 176.611 174.600 0.067 0.000 1.035 22 S CA 2.030 60.242 58.200 0.019 0.000 1.031 22 S CB -0.395 62.794 63.200 -0.017 0.000 0.928 22 S HN 0.752 nan 8.310 nan 0.000 0.433 23 R N 1.324 121.907 120.500 0.139 0.000 2.280 23 R HA 0.119 4.459 4.340 -0.000 0.000 0.207 23 R C 2.200 178.583 176.300 0.138 0.000 1.043 23 R CA 0.844 57.090 56.100 0.242 0.000 1.006 23 R CB -0.254 30.279 30.300 0.389 0.000 0.885 23 R HN 0.279 nan 8.270 nan 0.000 0.467 24 R N 1.557 122.108 120.500 0.085 0.000 2.075 24 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 24 R C 1.936 178.257 176.300 0.035 0.000 1.114 24 R CA 0.952 57.083 56.100 0.052 0.000 0.972 24 R CB 0.061 30.385 30.300 0.040 0.000 0.869 24 R HN 0.192 nan 8.270 nan 0.000 0.437 25 R N -0.098 120.419 120.500 0.027 0.000 2.153 25 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 25 R C 2.139 178.430 176.300 -0.015 0.000 1.072 25 R CA 0.862 56.963 56.100 0.003 0.000 0.990 25 R CB 0.083 30.378 30.300 -0.008 0.000 0.889 25 R HN 0.103 nan 8.270 nan 0.000 0.452 26 V N 0.889 120.812 119.914 0.015 0.000 2.453 26 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 26 V C 2.372 178.458 176.094 -0.014 0.000 1.048 26 V CA 1.891 64.195 62.300 0.006 0.000 1.049 26 V CB -0.482 31.419 31.823 0.131 0.000 0.672 26 V HN 0.349 nan 8.190 nan 0.000 0.457 27 A N -0.014 122.810 122.820 0.006 0.000 1.841 27 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 27 A C 2.163 179.746 177.584 -0.002 0.000 1.195 27 A CA 1.754 53.788 52.037 -0.006 0.000 0.611 27 A CB -0.555 18.448 19.000 0.005 0.000 0.835 27 A HN 0.565 nan 8.150 nan 0.000 0.443 28 E N -0.302 119.901 120.200 0.004 0.000 2.097 28 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 28 E C 1.910 178.518 176.600 0.012 0.000 1.000 28 E CA 1.500 57.906 56.400 0.010 0.000 0.804 28 E CB -0.352 29.354 29.700 0.011 0.000 0.740 28 E HN 0.695 nan 8.360 nan 0.000 0.454 29 I N 0.962 121.523 120.570 -0.016 0.000 2.202 29 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 29 I C 2.242 178.365 176.117 0.009 0.000 1.091 29 I CA 1.228 62.510 61.300 -0.030 0.000 1.368 29 I CB -0.197 37.704 38.000 -0.166 0.000 1.058 29 I HN 0.088 nan 8.210 nan 0.000 0.410 30 E N -0.033 120.159 120.200 -0.013 0.000 2.150 30 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 30 E C 2.246 178.880 176.600 0.055 0.000 0.985 30 E CA 1.175 57.588 56.400 0.023 0.000 0.814 30 E CB -0.062 29.629 29.700 -0.015 0.000 0.752 30 E HN 0.291 nan 8.360 nan 0.000 0.466 31 S N 0.856 116.579 115.700 0.038 0.000 2.356 31 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 31 S C 2.007 176.651 174.600 0.074 0.000 1.032 31 S CA 1.446 59.671 58.200 0.042 0.000 1.005 31 S CB -0.063 63.152 63.200 0.025 0.000 0.867 31 S HN 0.284 nan 8.310 nan 0.000 0.449 32 E N -0.053 120.203 120.200 0.094 0.000 2.152 32 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 32 E C 2.091 178.843 176.600 0.252 0.000 0.983 32 E CA 0.833 57.317 56.400 0.140 0.000 0.818 32 E CB -0.203 29.571 29.700 0.123 0.000 0.758 32 E HN 0.638 nan 8.360 nan 0.000 0.467 33 M N 0.632 120.385 119.600 0.256 0.000 2.175 33 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 33 M C 0.863 177.426 176.300 0.440 0.000 1.063 33 M CA 1.360 56.895 55.300 0.391 0.000 1.119 33 M CB 0.125 32.919 32.600 0.323 0.000 1.377 33 M HN -0.002 nan 8.290 nan 0.000 0.415 34 N N 0.945 119.791 118.700 0.244 0.000 2.467 34 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 34 N C -0.132 175.424 175.510 0.077 0.000 1.106 34 N CA 0.286 53.435 53.050 0.165 0.000 0.892 34 N CB -0.140 38.398 38.487 0.086 0.000 0.969 34 N HN 0.542 nan 8.380 nan 0.000 0.454 35 E N 0.809 121.015 120.200 0.011 0.000 2.455 35 E HA -0.009 4.341 4.350 -0.000 0.000 0.259 35 E C -0.542 175.780 176.600 -0.465 0.000 1.245 35 E CA 0.216 56.496 56.400 -0.201 0.000 1.013 35 E CB 0.432 30.006 29.700 -0.209 0.000 0.978 35 E HN 0.087 nan 8.360 nan 0.000 0.479 36 D N 1.115 121.288 120.400 -0.380 0.000 2.280 36 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 36 D C -0.506 175.558 176.300 -0.393 0.000 1.129 36 D CA 0.041 53.866 54.000 -0.291 0.000 0.848 36 D CB 0.534 41.265 40.800 -0.115 0.000 1.107 36 D HN 0.274 nan 8.370 nan 0.000 0.471 37 H N 0.242 119.348 119.070 0.060 0.000 2.472 37 H HA 0.501 5.057 4.556 0.000 0.000 0.338 37 H C -0.088 175.271 175.328 0.050 0.000 1.133 37 H CA -0.835 55.231 56.048 0.029 0.000 1.216 37 H CB 1.629 31.383 29.762 -0.015 0.000 1.497 37 H HN 0.344 nan 8.280 nan 0.000 0.500 38 A N 1.813 124.714 122.820 0.134 0.000 2.409 38 A HA 0.162 4.482 4.320 -0.000 0.000 0.267 38 A C 0.623 178.258 177.584 0.085 0.000 1.127 38 A CA -0.426 51.660 52.037 0.081 0.000 0.795 38 A CB -0.138 18.884 19.000 0.036 0.000 1.061 38 A HN 0.841 nan 8.150 nan 0.000 0.502 39 C N 5.163 124.515 119.300 0.088 0.000 2.648 39 C HA 0.347 4.807 4.460 -0.000 0.000 0.419 39 C C -0.840 174.122 174.990 -0.047 0.000 1.352 39 C CA -1.171 57.889 59.018 0.071 0.000 1.816 39 C CB -0.157 27.661 27.740 0.130 0.000 2.598 39 C HN 0.771 nan 8.230 nan 0.000 0.598 40 P HA -0.053 nan 4.420 nan 0.000 0.219 40 P C 1.054 178.182 177.300 -0.286 0.000 1.150 40 P CA 1.162 64.129 63.100 -0.222 0.000 0.814 40 P CB 0.104 31.617 31.700 -0.312 0.000 0.787 41 N N -0.505 117.947 118.700 -0.413 0.000 2.105 41 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 41 N C 1.445 176.837 175.510 -0.196 0.000 1.066 41 N CA 1.297 54.066 53.050 -0.469 0.000 0.861 41 N CB -1.194 36.935 38.487 -0.595 0.000 1.048 41 N HN 0.177 nan 8.380 nan 0.000 0.442 42 C N -2.065 117.189 119.300 -0.077 0.000 3.622 42 C HA 0.631 5.091 4.460 -0.000 0.000 0.180 42 C C 1.666 176.660 174.990 0.007 0.000 2.868 42 C CA 0.557 59.589 59.018 0.024 0.000 1.784 42 C CB -0.671 27.187 27.740 0.196 0.000 2.013 42 C HN 0.512 nan 8.230 nan 0.000 0.205 43 G N -0.341 108.483 108.800 0.040 0.000 4.731 43 G HA2 0.299 4.259 3.960 -0.000 0.000 0.224 43 G HA3 0.299 4.259 3.960 -0.000 0.000 0.224 43 G C -0.501 174.403 174.900 0.006 0.000 0.955 43 G CA 0.044 45.150 45.100 0.009 0.000 0.809 43 G HN 0.741 nan 8.290 nan 0.000 0.307 44 E N 1.130 121.341 120.200 0.019 0.000 2.331 44 E HA 0.364 4.714 4.350 -0.000 0.000 0.272 44 E C -0.505 176.105 176.600 0.017 0.000 1.036 44 E CA -0.388 55.992 56.400 -0.034 0.000 0.864 44 E CB 0.691 30.303 29.700 -0.146 0.000 1.035 44 E HN -0.017 nan 8.360 nan 0.000 0.408 45 D N 4.191 124.587 120.400 -0.005 0.000 2.600 45 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 45 D C -0.059 176.263 176.300 0.037 0.000 1.119 45 D CA 0.358 54.368 54.000 0.017 0.000 1.051 45 D CB 0.072 40.863 40.800 -0.015 0.000 1.106 45 D HN 0.300 nan 8.370 nan 0.000 0.491 46 R N 0.063 120.621 120.500 0.096 0.000 2.615 46 R HA 0.170 4.510 4.340 -0.000 0.000 0.448 46 R C -0.440 175.982 176.300 0.203 0.000 1.009 46 R CA -0.261 55.916 56.100 0.129 0.000 1.111 46 R CB 1.167 31.549 30.300 0.136 0.000 1.461 46 R HN 0.003 nan 8.270 nan 0.000 0.587 47 V N 1.792 121.861 119.914 0.259 0.000 2.498 47 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 47 V C 0.052 176.414 176.094 0.446 0.000 1.048 47 V CA -0.041 62.491 62.300 0.385 0.000 0.967 47 V CB 1.381 33.485 31.823 0.469 0.000 0.988 47 V HN 0.155 nan 8.190 nan 0.000 0.473 48 D N 3.296 123.940 120.400 0.407 0.000 2.527 48 D HA 0.352 4.992 4.640 -0.000 0.000 0.233 48 D C -0.407 175.999 176.300 0.176 0.000 1.063 48 D CA -0.773 53.422 54.000 0.326 0.000 0.880 48 D CB 2.416 43.313 40.800 0.162 0.000 1.457 48 D HN 0.359 nan 8.370 nan 0.000 0.475 49 R N 0.871 121.305 120.500 -0.109 0.000 2.490 49 R HA 0.057 4.397 4.340 -0.000 0.000 0.280 49 R C 0.531 176.592 176.300 -0.399 0.000 1.077 49 R CA -0.030 55.644 56.100 -0.710 0.000 1.065 49 R CB 0.756 30.590 30.300 -0.777 0.000 1.003 49 R HN 0.368 nan 8.270 nan 0.000 0.470 50 Q N 1.293 120.815 119.800 -0.463 0.000 2.378 50 Q HA 0.256 4.596 4.340 -0.000 0.000 0.229 50 Q C 0.389 176.234 176.000 -0.258 0.000 0.882 50 Q CA 0.673 56.313 55.803 -0.272 0.000 0.936 50 Q CB 1.685 30.289 28.738 -0.222 0.000 1.092 50 Q HN 0.905 nan 8.270 nan 0.000 0.535 51 G N -0.421 108.166 108.800 -0.355 0.000 2.321 51 G HA2 0.078 4.038 3.960 -0.000 0.000 0.296 51 G HA3 0.078 4.038 3.960 -0.000 0.000 0.296 51 G C -1.237 173.466 174.900 -0.329 0.000 1.287 51 G CA -0.779 44.162 45.100 -0.266 0.000 0.846 51 G HN -0.155 nan 8.290 nan 0.000 0.508 52 T N 1.312 115.729 114.554 -0.229 0.000 2.738 52 T HA 0.377 4.727 4.350 -0.000 0.000 0.277 52 T C 1.634 176.179 174.700 -0.258 0.000 0.981 52 T CA 2.083 64.043 62.100 -0.233 0.000 1.211 52 T CB 0.027 68.801 68.868 -0.157 0.000 0.932 52 T HN 2.361 nan 8.240 nan 0.000 0.522 53 G N 3.637 112.261 108.800 -0.294 0.000 2.155 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 53 G C 0.133 174.872 174.900 -0.270 0.000 0.983 53 G CA -0.164 44.823 45.100 -0.189 0.000 0.676 53 G HN 0.741 nan 8.290 nan 0.000 0.528 54 I N -0.546 119.701 120.570 -0.539 0.000 2.406 54 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 54 I C -0.243 175.325 176.117 -0.914 0.000 0.999 54 I CA -0.985 59.996 61.300 -0.532 0.000 1.124 54 I CB 1.083 38.877 38.000 -0.343 0.000 1.289 54 I HN 0.083 nan 8.210 nan 0.000 0.441 55 W N 4.756 125.746 121.300 -0.516 0.000 2.761 55 W HA 0.661 5.321 4.660 -0.000 0.000 0.340 55 W C -0.431 175.927 176.519 -0.269 0.000 1.072 55 W CA -0.532 56.512 57.345 -0.502 0.000 1.215 55 W CB 1.495 30.390 29.460 -0.942 0.000 1.420 55 W HN 0.319 nan 8.180 nan 0.000 0.519 56 Q N 1.832 121.759 119.800 0.212 0.000 2.295 56 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 56 Q C -1.458 174.725 176.000 0.306 0.000 1.010 56 Q CA -0.654 55.299 55.803 0.250 0.000 0.856 56 Q CB 2.070 30.872 28.738 0.106 0.000 1.349 56 Q HN 0.710 nan 8.270 nan 0.000 0.412 57 C N 3.403 122.908 119.300 0.341 0.000 2.373 57 C HA 0.348 4.808 4.460 -0.000 0.000 0.354 57 C C 1.770 176.898 174.990 0.230 0.000 1.249 57 C CA 0.385 59.584 59.018 0.301 0.000 1.784 57 C CB -0.438 27.493 27.740 0.319 0.000 2.408 57 C HN 0.966 nan 8.230 nan 0.000 0.542 58 S N 4.607 120.430 115.700 0.205 0.000 2.447 58 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 58 S C 1.451 176.167 174.600 0.192 0.000 1.006 58 S CA 1.017 59.316 58.200 0.165 0.000 0.957 58 S CB -0.508 62.775 63.200 0.139 0.000 0.773 58 S HN 0.956 nan 8.310 nan 0.000 0.507 59 Y N 2.710 123.060 120.300 0.083 0.000 2.117 59 Y HA -0.084 4.466 4.550 -0.000 0.000 0.277 59 Y C 2.777 178.715 175.900 0.063 0.000 1.104 59 Y CA 1.072 59.210 58.100 0.063 0.000 1.089 59 Y CB -1.089 37.404 38.460 0.055 0.000 0.999 59 Y HN 0.524 nan 8.280 nan 0.000 0.480 60 C N -0.353 118.871 119.300 -0.127 0.000 2.626 60 C HA 0.281 4.741 4.460 -0.000 0.000 0.266 60 C C 0.615 175.597 174.990 -0.013 0.000 1.317 60 C CA 0.228 59.124 59.018 -0.203 0.000 1.716 60 C CB -0.954 26.706 27.740 -0.134 0.000 1.819 60 C HN 0.672 nan 8.230 nan 0.000 0.578 61 D N -2.087 118.358 120.400 0.074 0.000 3.077 61 D HA -0.206 4.434 4.640 -0.000 0.000 0.212 61 D C -0.235 176.179 176.300 0.189 0.000 1.125 61 D CA 1.246 55.312 54.000 0.109 0.000 0.970 61 D CB -1.964 38.870 40.800 0.056 0.000 1.110 61 D HN 0.739 nan 8.370 nan 0.000 0.419 62 Y N 1.824 122.173 120.300 0.081 0.000 2.677 62 Y HA 0.187 4.737 4.550 0.000 0.000 0.335 62 Y C 0.666 176.715 175.900 0.248 0.000 1.162 62 Y CA 0.206 58.374 58.100 0.114 0.000 1.483 62 Y CB 0.302 38.792 38.460 0.050 0.000 1.209 62 Y HN -0.141 nan 8.280 nan 0.000 0.528 63 K N 8.063 128.407 120.400 -0.093 0.000 2.265 63 K HA 0.472 4.792 4.320 -0.000 0.000 0.267 63 K C -1.415 175.088 176.600 -0.162 0.000 0.994 63 K CA -0.495 55.761 56.287 -0.050 0.000 0.860 63 K CB 0.553 33.036 32.500 -0.028 0.000 1.099 63 K HN 0.617 nan 8.250 nan 0.000 0.448 64 F N -0.548 119.209 119.950 -0.323 0.000 2.754 64 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 64 F C -0.608 175.181 175.800 -0.018 0.000 1.156 64 F CA -1.166 56.679 58.000 -0.259 0.000 0.950 64 F CB 1.136 39.893 39.000 -0.406 0.000 1.388 64 F HN 0.345 nan 8.300 nan 0.000 0.485 65 T N -0.850 113.691 114.554 -0.022 0.000 2.902 65 T HA 0.852 5.202 4.350 -0.000 0.000 0.283 65 T C -0.236 174.471 174.700 0.012 0.000 1.009 65 T CA 0.017 62.092 62.100 -0.042 0.000 1.051 65 T CB 1.214 70.089 68.868 0.012 0.000 0.999 65 T HN 1.414 nan 8.240 nan 0.000 0.474 66 G N 0.509 109.337 108.800 0.048 0.000 2.664 66 G HA2 0.681 4.641 3.960 -0.000 0.000 0.303 66 G HA3 0.681 4.641 3.960 -0.000 0.000 0.303 66 G C 0.015 174.961 174.900 0.077 0.000 1.243 66 G CA -0.450 44.665 45.100 0.025 0.000 0.826 66 G HN 0.967 nan 8.290 nan 0.000 0.498 67 G N -0.679 108.143 108.800 0.037 0.000 2.683 67 G HA2 0.388 4.348 3.960 -0.000 0.000 0.260 67 G HA3 0.388 4.348 3.960 -0.000 0.000 0.260 67 G C 1.133 176.067 174.900 0.057 0.000 1.238 67 G CA 0.819 45.933 45.100 0.024 0.000 0.934 67 G HN 0.668 nan 8.290 nan 0.000 0.534 68 S N -1.031 114.561 115.700 -0.179 0.000 2.371 68 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 68 S C 1.362 175.676 174.600 -0.476 0.000 1.029 68 S CA 1.193 59.098 58.200 -0.491 0.000 0.978 68 S CB -0.235 62.377 63.200 -0.979 0.000 0.833 68 S HN 0.595 nan 8.310 nan 0.000 0.466 69 Y N 0.372 120.785 120.300 0.188 0.000 2.500 69 Y HA 0.449 4.999 4.550 -0.000 0.000 0.246 69 Y C 0.157 176.225 175.900 0.281 0.000 1.146 69 Y CA -0.506 57.729 58.100 0.225 0.000 1.230 69 Y CB 0.509 39.040 38.460 0.119 0.000 1.214 69 Y HN -0.108 nan 8.280 nan 0.000 0.526 70 K N 0.859 121.418 120.400 0.264 0.000 2.469 70 K HA 0.264 4.584 4.320 -0.000 0.000 0.254 70 K C -2.373 173.931 176.600 -0.493 0.000 0.939 70 K CA -1.953 54.258 56.287 -0.125 0.000 0.812 70 K CB 2.618 35.070 32.500 -0.080 0.000 1.301 70 K HN -0.336 nan 8.250 nan 0.000 0.433 71 P HA -0.097 nan 4.420 nan 0.000 0.222 71 P C -0.650 176.350 177.300 -0.500 0.000 1.153 71 P CA 1.090 63.331 63.100 -1.433 0.000 0.798 71 P CB 0.558 31.424 31.700 -1.390 0.000 0.796 72 E N -0.288 119.720 120.200 -0.321 0.000 2.256 72 E HA 0.342 4.692 4.350 -0.000 0.000 0.268 72 E C -0.306 176.242 176.600 -0.086 0.000 0.877 72 E CA -0.603 55.718 56.400 -0.131 0.000 0.757 72 E CB 1.931 31.579 29.700 -0.085 0.000 1.183 72 E HN -0.026 nan 8.360 nan 0.000 0.418 73 T N -0.638 113.891 114.554 -0.043 0.000 2.945 73 T HA 0.353 4.703 4.350 -0.000 0.000 0.286 73 T C -2.106 172.590 174.700 -0.007 0.000 1.025 73 T CA -2.252 59.837 62.100 -0.018 0.000 1.039 73 T CB 1.734 70.598 68.868 -0.006 0.000 1.068 73 T HN 0.011 nan 8.240 nan 0.000 0.497 74 P HA -0.037 nan 4.420 nan 0.000 0.216 74 P C 1.784 179.087 177.300 0.004 0.000 1.154 74 P CA 1.503 64.605 63.100 0.004 0.000 0.865 74 P CB -0.350 31.355 31.700 0.009 0.000 0.789 75 G N -0.813 107.991 108.800 0.006 0.000 2.422 75 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 75 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 75 G C 1.740 176.644 174.900 0.006 0.000 1.140 75 G CA 0.852 45.956 45.100 0.006 0.000 0.775 75 G HN 0.380 nan 8.290 nan 0.000 0.545 76 G N 0.655 109.458 108.800 0.005 0.000 2.421 76 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 76 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 76 G C 1.732 176.637 174.900 0.008 0.000 1.143 76 G CA 0.737 45.843 45.100 0.009 0.000 0.784 76 G HN 0.473 nan 8.290 nan 0.000 0.541 77 K N 0.058 120.460 120.400 0.003 0.000 2.365 77 K HA 0.020 4.340 4.320 -0.000 0.000 0.199 77 K C 2.429 179.031 176.600 0.003 0.000 1.045 77 K CA 1.023 57.310 56.287 0.001 0.000 0.962 77 K CB 0.010 32.509 32.500 -0.002 0.000 0.759 77 K HN 0.162 nan 8.250 nan 0.000 0.469 78 T N 0.751 115.307 114.554 0.004 0.000 2.851 78 T HA -0.064 4.286 4.350 -0.000 0.000 0.262 78 T C 1.946 176.649 174.700 0.005 0.000 1.043 78 T CA 0.784 62.886 62.100 0.004 0.000 1.140 78 T CB -0.046 68.825 68.868 0.005 0.000 0.872 78 T HN -0.076 nan 8.240 nan 0.000 0.446 79 V N 2.182 122.100 119.914 0.007 0.000 2.363 79 V HA -0.326 3.794 4.120 -0.000 0.000 0.254 79 V C 2.483 178.581 176.094 0.007 0.000 1.074 79 V CA 1.877 64.182 62.300 0.009 0.000 1.069 79 V CB -0.741 31.089 31.823 0.013 0.000 0.659 79 V HN 0.464 nan 8.190 nan 0.000 0.455 80 R N -0.343 120.161 120.500 0.006 0.000 2.075 80 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 80 R C 2.528 178.829 176.300 0.002 0.000 1.126 80 R CA 1.197 57.299 56.100 0.003 0.000 0.963 80 R CB -0.430 29.870 30.300 0.001 0.000 0.858 80 R HN 0.470 nan 8.270 nan 0.000 0.435 81 R N 1.121 121.622 120.500 0.002 0.000 2.136 81 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 81 R C 1.369 177.670 176.300 0.001 0.000 1.131 81 R CA 1.843 57.944 56.100 0.001 0.000 0.937 81 R CB -0.572 29.729 30.300 0.002 0.000 0.863 81 R HN 0.281 nan 8.270 nan 0.000 0.435 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.202 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517