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 2zzs_1_M DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 22 G C 0.000 174.916 174.900 0.026 0.000 0.946 22 G CA 0.000 45.116 45.100 0.027 0.000 0.502 23 D N 0.267 120.678 120.400 0.018 0.000 2.427 23 D HA 0.583 5.223 4.640 0.001 0.000 0.226 23 D C 1.251 177.555 176.300 0.007 0.000 1.076 23 D CA 0.284 54.289 54.000 0.009 0.000 0.849 23 D CB 1.393 42.189 40.800 -0.006 0.000 1.052 23 D HN 0.585 nan 8.370 nan 0.000 0.515 24 A N 3.893 126.731 122.820 0.031 0.000 1.948 24 A HA -0.071 4.249 4.320 0.001 0.000 0.220 24 A C 2.055 179.615 177.584 -0.040 0.000 1.177 24 A CA 2.034 54.109 52.037 0.064 0.000 0.636 24 A CB -0.637 18.428 19.000 0.109 0.000 0.815 24 A HN 0.670 nan 8.150 nan 0.000 0.449 25 A N -0.583 122.199 122.820 -0.065 0.000 1.930 25 A HA 0.325 4.646 4.320 0.001 0.000 0.215 25 A C 2.466 179.943 177.584 -0.179 0.000 1.176 25 A CA 1.592 53.553 52.037 -0.127 0.000 0.632 25 A CB -0.882 18.077 19.000 -0.068 0.000 0.819 25 A HN 1.015 nan 8.150 nan 0.000 0.445 26 A N -0.207 122.538 122.820 -0.127 0.000 1.908 26 A HA 0.077 4.398 4.320 0.001 0.000 0.218 26 A C 2.365 179.836 177.584 -0.189 0.000 1.181 26 A CA 1.995 53.957 52.037 -0.126 0.000 0.627 26 A CB -1.318 17.638 19.000 -0.073 0.000 0.818 26 A HN 0.686 nan 8.150 nan 0.000 0.445 27 G N -1.211 107.462 108.800 -0.212 0.000 2.408 27 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 27 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 27 G C 1.572 176.111 174.900 -0.601 0.000 1.150 27 G CA 1.012 45.975 45.100 -0.229 0.000 0.776 27 G HN 0.620 nan 8.290 nan 0.000 0.542 28 Q N 0.123 119.303 119.800 -1.034 0.000 2.096 28 Q HA -0.155 4.185 4.340 0.001 0.000 0.208 28 Q C 2.710 178.311 176.000 -0.665 0.000 0.993 28 Q CA 2.000 56.908 55.803 -1.492 0.000 0.862 28 Q CB -0.299 27.842 28.738 -0.995 0.000 0.915 28 Q HN 0.441 nan 8.270 nan 0.000 0.416 29 A N 0.004 122.602 122.820 -0.370 0.000 1.970 29 A HA -0.113 4.207 4.320 0.001 0.000 0.216 29 A C 1.933 179.431 177.584 -0.143 0.000 1.170 29 A CA 1.436 53.351 52.037 -0.203 0.000 0.645 29 A CB -0.300 18.619 19.000 -0.134 0.000 0.816 29 A HN 0.241 nan 8.150 nan 0.000 0.447 30 K N 0.523 120.839 120.400 -0.140 0.000 2.148 30 K HA 0.103 4.424 4.320 0.001 0.000 0.204 30 K C 1.735 178.315 176.600 -0.034 0.000 1.050 30 K CA 1.303 57.551 56.287 -0.065 0.000 0.942 30 K CB -0.506 31.968 32.500 -0.043 0.000 0.724 30 K HN 0.292 nan 8.250 nan 0.000 0.446 31 A N 0.259 123.022 122.820 -0.095 0.000 2.225 31 A HA -0.003 4.318 4.320 0.001 0.000 0.215 31 A C 2.106 179.730 177.584 0.067 0.000 1.164 31 A CA 1.475 53.510 52.037 -0.004 0.000 0.710 31 A CB -0.786 18.094 19.000 -0.200 0.000 0.780 31 A HN 0.396 nan 8.150 nan 0.000 0.473 32 A N -0.692 122.133 122.820 0.008 0.000 2.067 32 A HA 0.063 4.383 4.320 0.001 0.000 0.219 32 A C 2.116 179.740 177.584 0.066 0.000 1.158 32 A CA 1.367 53.424 52.037 0.034 0.000 0.661 32 A CB -0.667 18.331 19.000 -0.003 0.000 0.801 32 A HN 0.894 nan 8.150 nan 0.000 0.452 33 V N -0.880 119.077 119.914 0.071 0.000 2.809 33 V HA -0.166 3.955 4.120 0.001 0.000 0.256 33 V C 1.790 177.954 176.094 0.116 0.000 1.080 33 V CA 2.233 64.579 62.300 0.076 0.000 1.102 33 V CB -0.650 31.210 31.823 0.062 0.000 0.705 33 V HN 0.674 nan 8.190 nan 0.000 0.475 34 C N 0.159 119.572 119.300 0.188 0.000 2.780 34 C HA 0.491 4.951 4.460 0.001 0.000 0.267 34 C C 2.809 177.955 174.990 0.260 0.000 1.266 34 C CA 0.093 59.269 59.018 0.262 0.000 1.709 34 C CB -0.968 27.019 27.740 0.412 0.000 1.975 34 C HN 0.637 nan 8.230 nan 0.000 0.582 35 A N 1.134 124.086 122.820 0.221 0.000 2.014 35 A HA 0.229 4.550 4.320 0.001 0.000 0.218 35 A C 2.281 179.950 177.584 0.142 0.000 1.163 35 A CA 1.643 53.810 52.037 0.216 0.000 0.652 35 A CB -0.485 18.612 19.000 0.162 0.000 0.808 35 A HN 0.548 nan 8.150 nan 0.000 0.449 36 A N -1.682 121.197 122.820 0.098 0.000 2.119 36 A HA 0.024 4.345 4.320 0.001 0.000 0.216 36 A C 1.972 179.577 177.584 0.036 0.000 1.152 36 A CA 1.412 53.482 52.037 0.055 0.000 0.708 36 A CB -0.694 18.328 19.000 0.038 0.000 0.805 36 A HN 0.575 nan 8.150 nan 0.000 0.460 37 C N -2.435 116.886 119.300 0.035 0.000 2.609 37 C HA 0.223 4.684 4.460 0.001 0.000 0.305 37 C C 1.943 176.908 174.990 -0.043 0.000 1.319 37 C CA 0.336 59.355 59.018 0.002 0.000 1.793 37 C CB -0.804 26.872 27.740 -0.106 0.000 2.260 37 C HN 0.679 nan 8.230 nan 0.000 0.535 38 H N 0.211 119.356 119.070 0.125 0.000 2.755 38 H HA 0.327 4.885 4.556 0.002 0.000 0.273 38 H C 1.199 176.577 175.328 0.084 0.000 1.055 38 H CA 1.163 57.250 56.048 0.064 0.000 1.191 38 H CB 0.403 30.120 29.762 -0.075 0.000 1.536 38 H HN 0.529 nan 8.280 nan 0.000 0.529 39 G N 0.195 109.119 108.800 0.207 0.000 2.690 39 G HA2 -0.113 3.847 3.960 0.001 0.000 0.686 39 G HA3 -0.113 3.847 3.960 0.001 0.000 0.686 39 G C 0.881 175.932 174.900 0.252 0.000 1.277 39 G CA -0.117 45.093 45.100 0.184 0.000 0.799 39 G HN 0.352 nan 8.290 nan 0.000 0.613 40 A N -0.042 122.887 122.820 0.182 0.000 1.972 40 A HA 0.066 4.387 4.320 0.001 0.000 0.219 40 A C 1.989 179.703 177.584 0.217 0.000 1.169 40 A CA 2.494 54.639 52.037 0.179 0.000 0.635 40 A CB -0.324 18.744 19.000 0.113 0.000 0.810 40 A HN 0.978 nan 8.150 nan 0.000 0.446 41 D N -2.073 118.449 120.400 0.203 0.000 2.327 41 D HA 0.247 4.888 4.640 0.001 0.000 0.205 41 D C 1.362 177.809 176.300 0.245 0.000 0.989 41 D CA 1.012 55.101 54.000 0.148 0.000 0.873 41 D CB -0.555 40.306 40.800 0.102 0.000 0.955 41 D HN 0.753 nan 8.370 nan 0.000 0.515 42 G N 0.712 109.758 108.800 0.410 0.000 2.157 42 G HA2 -0.272 3.689 3.960 0.001 0.000 0.239 42 G HA3 -0.272 3.689 3.960 0.001 0.000 0.239 42 G C -0.069 174.885 174.900 0.091 0.000 0.982 42 G CA -0.031 45.198 45.100 0.214 0.000 0.650 42 G HN 0.466 nan 8.290 nan 0.000 0.527 43 N N 0.936 119.707 118.700 0.118 0.000 2.485 43 N HA 0.597 5.337 4.740 0.001 0.000 0.243 43 N C 0.400 175.961 175.510 0.085 0.000 0.987 43 N CA 0.447 53.544 53.050 0.079 0.000 0.940 43 N CB 0.860 39.382 38.487 0.059 0.000 1.122 43 N HN 0.522 nan 8.380 nan 0.000 0.509 44 A N 2.697 125.569 122.820 0.088 0.000 2.302 44 A HA 0.409 4.730 4.320 0.001 0.000 0.285 44 A C 0.794 178.403 177.584 0.042 0.000 1.105 44 A CA -0.232 51.861 52.037 0.093 0.000 0.816 44 A CB 1.289 20.382 19.000 0.156 0.000 1.067 44 A HN 0.668 nan 8.150 nan 0.000 0.489 45 T N 0.908 115.460 114.554 -0.004 0.000 3.057 45 T HA 0.243 4.594 4.350 0.001 0.000 0.254 45 T C 0.523 175.164 174.700 -0.099 0.000 0.965 45 T CA 0.030 62.107 62.100 -0.038 0.000 0.978 45 T CB -0.247 68.598 68.868 -0.038 0.000 1.169 45 T HN 0.512 nan 8.240 nan 0.000 0.489 46 I N 3.579 124.024 120.570 -0.208 0.000 2.618 46 I HA 0.165 4.336 4.170 0.001 0.000 0.284 46 I C -2.294 173.672 176.117 -0.252 0.000 1.146 46 I CA -1.840 59.233 61.300 -0.379 0.000 1.425 46 I CB 0.527 37.994 38.000 -0.888 0.000 1.383 46 I HN 0.038 nan 8.210 nan 0.000 0.562 47 P HA 0.054 nan 4.420 nan 0.000 0.264 47 P C 0.794 178.118 177.300 0.040 0.000 1.193 47 P CA 0.680 63.752 63.100 -0.047 0.000 0.763 47 P CB 0.697 32.372 31.700 -0.041 0.000 0.810 48 G N 1.372 110.235 108.800 0.106 0.000 2.253 48 G HA2 -0.253 3.708 3.960 0.001 0.000 0.251 48 G HA3 -0.253 3.708 3.960 0.001 0.000 0.251 48 G C -0.198 174.881 174.900 0.298 0.000 0.998 48 G CA -0.326 44.882 45.100 0.179 0.000 0.621 48 G HN 0.399 nan 8.290 nan 0.000 0.524 49 Y N 2.382 122.679 120.300 -0.005 0.000 2.310 49 Y HA 0.541 5.090 4.550 -0.002 0.000 0.326 49 Y C -1.481 174.445 175.900 0.042 0.000 1.151 49 Y CA -2.834 55.263 58.100 -0.006 0.000 1.195 49 Y CB 0.855 39.274 38.460 -0.068 0.000 1.210 49 Y HN 0.042 nan 8.280 nan 0.000 0.483 50 P HA 0.115 nan 4.420 nan 0.000 0.280 50 P C -0.704 176.709 177.300 0.188 0.000 1.244 50 P CA -0.414 62.786 63.100 0.167 0.000 0.784 50 P CB 0.829 32.610 31.700 0.134 0.000 0.913 51 N N 2.390 121.152 118.700 0.104 0.000 2.492 51 N HA 0.055 4.796 4.740 0.001 0.000 0.260 51 N C 1.051 176.542 175.510 -0.030 0.000 1.215 51 N CA 0.046 53.128 53.050 0.054 0.000 0.923 51 N CB 0.880 39.388 38.487 0.034 0.000 1.092 51 N HN 0.451 nan 8.380 nan 0.000 0.448 52 L N 0.238 121.376 121.223 -0.142 0.000 2.672 52 L HA 0.151 4.492 4.340 0.001 0.000 0.236 52 L C 1.025 177.824 176.870 -0.119 0.000 1.092 52 L CA -0.135 54.545 54.840 -0.267 0.000 0.887 52 L CB 0.017 41.606 42.059 -0.783 0.000 1.168 52 L HN 0.334 nan 8.230 nan 0.000 0.502 53 K N 2.233 122.609 120.400 -0.039 0.000 2.366 53 K HA -0.048 4.273 4.320 0.001 0.000 0.272 53 K C 1.033 177.634 176.600 0.001 0.000 1.151 53 K CA 1.095 57.396 56.287 0.024 0.000 1.173 53 K CB -0.213 32.309 32.500 0.037 0.000 0.853 53 K HN 0.393 nan 8.250 nan 0.000 0.473 54 G N 2.902 111.699 108.800 -0.004 0.000 2.155 54 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 54 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 54 G C 0.204 175.104 174.900 -0.000 0.000 0.983 54 G CA 0.786 45.880 45.100 -0.009 0.000 0.676 54 G HN 0.645 nan 8.290 nan 0.000 0.528 55 Q N 0.713 120.516 119.800 0.005 0.000 2.474 55 Q HA 0.334 4.675 4.340 0.001 0.000 0.256 55 Q C 0.668 176.696 176.000 0.047 0.000 1.048 55 Q CA 0.125 55.941 55.803 0.022 0.000 0.922 55 Q CB 0.131 28.894 28.738 0.041 0.000 1.288 55 Q HN 0.533 nan 8.270 nan 0.000 0.484 56 N N 1.727 120.463 118.700 0.060 0.000 2.492 56 N HA -0.076 4.665 4.740 0.001 0.000 0.262 56 N C 0.359 175.934 175.510 0.109 0.000 1.202 56 N CA -0.077 53.016 53.050 0.071 0.000 0.926 56 N CB 0.508 39.032 38.487 0.061 0.000 1.078 56 N HN 0.686 nan 8.380 nan 0.000 0.454 57 E N 1.865 122.112 120.200 0.078 0.000 2.033 57 E HA -0.313 4.037 4.350 0.001 0.000 0.199 57 E C 1.422 178.066 176.600 0.073 0.000 1.011 57 E CA 1.642 58.086 56.400 0.074 0.000 0.815 57 E CB 0.121 29.855 29.700 0.057 0.000 0.755 57 E HN 0.569 nan 8.360 nan 0.000 0.451 58 Q N -0.954 118.890 119.800 0.074 0.000 2.170 58 Q HA -0.211 4.129 4.340 0.001 0.000 0.203 58 Q C 1.878 177.919 176.000 0.069 0.000 0.976 58 Q CA 1.526 57.366 55.803 0.061 0.000 0.858 58 Q CB -0.138 28.637 28.738 0.062 0.000 0.907 58 Q HN 0.382 nan 8.270 nan 0.000 0.433 59 Y N 0.493 120.794 120.300 0.000 0.000 2.220 59 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 59 Y C 1.715 177.613 175.900 -0.003 0.000 1.129 59 Y CA 1.230 59.327 58.100 -0.006 0.000 1.161 59 Y CB -0.089 38.364 38.460 -0.011 0.000 0.997 59 Y HN 0.034 nan 8.280 nan 0.000 0.522 60 I N -0.906 119.653 120.570 -0.019 0.000 2.118 60 I HA -0.378 3.793 4.170 0.001 0.000 0.241 60 I C 2.232 178.280 176.117 -0.116 0.000 1.070 60 I CA 1.677 62.930 61.300 -0.078 0.000 1.327 60 I CB -0.790 37.227 38.000 0.029 0.000 1.034 60 I HN 0.089 nan 8.210 nan 0.000 0.405 61 V N 1.169 121.050 119.914 -0.056 0.000 2.252 61 V HA -0.333 3.787 4.120 0.001 0.000 0.249 61 V C 2.649 178.686 176.094 -0.094 0.000 1.056 61 V CA 2.533 64.805 62.300 -0.047 0.000 1.022 61 V CB -1.112 30.704 31.823 -0.011 0.000 0.641 61 V HN 0.633 nan 8.190 nan 0.000 0.445 62 S N 1.049 116.665 115.700 -0.140 0.000 2.383 62 S HA -0.174 4.297 4.470 0.001 0.000 0.227 62 S C 2.091 176.547 174.600 -0.240 0.000 1.026 62 S CA 1.457 59.564 58.200 -0.154 0.000 0.981 62 S CB -0.660 62.468 63.200 -0.120 0.000 0.818 62 S HN 0.750 nan 8.310 nan 0.000 0.472 63 S N 2.255 117.707 115.700 -0.413 0.000 2.383 63 S HA 0.076 4.546 4.470 0.001 0.000 0.227 63 S C 1.870 176.382 174.600 -0.147 0.000 1.026 63 S CA 0.836 58.782 58.200 -0.424 0.000 0.981 63 S CB -0.903 61.895 63.200 -0.669 0.000 0.818 63 S HN 0.550 nan 8.310 nan 0.000 0.472 64 I N 1.798 122.338 120.570 -0.050 0.000 2.226 64 I HA -0.166 4.004 4.170 0.001 0.000 0.245 64 I C 2.619 178.781 176.117 0.075 0.000 1.100 64 I CA 1.379 62.739 61.300 0.099 0.000 1.374 64 I CB -0.282 37.741 38.000 0.039 0.000 1.057 64 I HN 0.285 nan 8.210 nan 0.000 0.413 65 K N 0.864 121.256 120.400 -0.013 0.000 2.211 65 K HA -0.088 4.233 4.320 0.001 0.000 0.203 65 K C 2.213 178.784 176.600 -0.049 0.000 1.050 65 K CA 1.230 57.506 56.287 -0.020 0.000 0.945 65 K CB -0.189 32.292 32.500 -0.031 0.000 0.732 65 K HN 0.303 nan 8.250 nan 0.000 0.451 66 A N 0.620 123.363 122.820 -0.129 0.000 1.933 66 A HA -0.166 4.154 4.320 0.001 0.000 0.218 66 A C 1.755 179.215 177.584 -0.206 0.000 1.175 66 A CA 1.239 53.154 52.037 -0.204 0.000 0.628 66 A CB -0.601 18.200 19.000 -0.333 0.000 0.814 66 A HN 0.233 nan 8.150 nan 0.000 0.444 67 Y N -0.209 120.060 120.300 -0.051 0.000 2.163 67 Y HA -0.132 4.420 4.550 0.003 0.000 0.288 67 Y C 2.387 178.270 175.900 -0.028 0.000 1.136 67 Y CA 1.678 59.755 58.100 -0.038 0.000 1.147 67 Y CB -0.409 38.027 38.460 -0.040 0.000 0.987 67 Y HN 0.251 nan 8.280 nan 0.000 0.509 68 K N 0.538 121.017 120.400 0.133 0.000 2.074 68 K HA -0.239 4.082 4.320 0.001 0.000 0.209 68 K C 0.741 177.363 176.600 0.038 0.000 1.048 68 K CA 2.082 58.410 56.287 0.069 0.000 0.926 68 K CB -0.343 32.183 32.500 0.043 0.000 0.713 68 K HN 0.432 nan 8.250 nan 0.000 0.444 69 N N 0.319 119.028 118.700 0.014 0.000 2.314 69 N HA 0.050 4.791 4.740 0.001 0.000 0.200 69 N C -0.832 174.676 175.510 -0.004 0.000 1.135 69 N CA 0.006 53.055 53.050 -0.001 0.000 0.835 69 N CB 0.444 38.920 38.487 -0.018 0.000 0.989 69 N HN 0.085 nan 8.380 nan 0.000 0.478 70 K N -0.006 120.401 120.400 0.012 0.000 3.069 70 K HA -0.256 4.065 4.320 0.001 0.000 0.267 70 K C -0.221 176.368 176.600 -0.017 0.000 1.082 70 K CA 0.672 56.967 56.287 0.014 0.000 0.782 70 K CB -1.339 31.171 32.500 0.017 0.000 1.230 70 K HN 0.531 nan 8.250 nan 0.000 0.488 71 E N 0.310 120.477 120.200 -0.056 0.000 2.435 71 E HA -0.032 4.319 4.350 0.001 0.000 0.195 71 E C 0.181 176.717 176.600 -0.108 0.000 1.029 71 E CA 0.475 56.828 56.400 -0.080 0.000 0.865 71 E CB 0.168 29.808 29.700 -0.100 0.000 0.833 71 E HN 0.287 nan 8.360 nan 0.000 0.510 72 R N 0.568 120.988 120.500 -0.133 0.000 2.534 72 R HA 0.482 4.823 4.340 0.001 0.000 0.301 72 R C -0.793 175.517 176.300 0.015 0.000 0.961 72 R CA -0.283 55.747 56.100 -0.117 0.000 0.871 72 R CB 2.152 32.240 30.300 -0.352 0.000 1.170 72 R HN -0.132 nan 8.270 nan 0.000 0.446 73 S N 0.202 115.918 115.700 0.026 0.000 2.661 73 S HA 0.867 5.338 4.470 0.001 0.000 0.285 73 S C -0.530 174.094 174.600 0.040 0.000 1.138 73 S CA -0.169 58.055 58.200 0.041 0.000 0.855 73 S CB 2.219 65.431 63.200 0.020 0.000 1.136 73 S HN 0.955 nan 8.310 nan 0.000 0.484 74 G N -0.006 108.814 108.800 0.034 0.000 2.758 74 G HA2 0.380 4.341 3.960 0.001 0.000 0.686 74 G HA3 0.380 4.341 3.960 0.001 0.000 0.686 74 G C 0.588 175.506 174.900 0.029 0.000 1.389 74 G CA -0.213 44.903 45.100 0.026 0.000 0.845 74 G HN 1.949 nan 8.290 nan 0.000 0.572 75 G N -0.681 108.131 108.800 0.021 0.000 2.651 75 G HA2 -0.169 3.791 3.960 0.001 0.000 0.315 75 G HA3 -0.169 3.791 3.960 0.001 0.000 0.315 75 G C 1.159 176.062 174.900 0.004 0.000 1.258 75 G CA 1.087 46.196 45.100 0.016 0.000 1.002 75 G HN 1.746 nan 8.290 nan 0.000 0.551 76 L N 1.854 123.067 121.223 -0.015 0.000 2.629 76 L HA 0.398 4.738 4.340 0.001 0.000 0.230 76 L C 2.885 179.714 176.870 -0.068 0.000 1.151 76 L CA 0.716 55.520 54.840 -0.060 0.000 0.924 76 L CB -0.344 41.635 42.059 -0.134 0.000 1.137 76 L HN 0.674 nan 8.230 nan 0.000 0.457 77 A N 0.638 123.463 122.820 0.008 0.000 2.015 77 A HA -0.097 4.223 4.320 0.001 0.000 0.219 77 A C 2.534 180.126 177.584 0.014 0.000 1.163 77 A CA 1.506 53.589 52.037 0.077 0.000 0.646 77 A CB -0.217 18.910 19.000 0.212 0.000 0.806 77 A HN 0.415 nan 8.150 nan 0.000 0.448 78 A N -0.508 122.313 122.820 0.000 0.000 2.070 78 A HA 0.060 4.380 4.320 0.001 0.000 0.220 78 A C 2.119 179.672 177.584 -0.052 0.000 1.159 78 A CA 1.489 53.521 52.037 -0.008 0.000 0.656 78 A CB -0.701 18.297 19.000 -0.003 0.000 0.800 78 A HN 0.336 nan 8.150 nan 0.000 0.453 79 V N -0.372 119.484 119.914 -0.097 0.000 2.332 79 V HA -0.284 3.836 4.120 0.001 0.000 0.248 79 V C 2.602 178.595 176.094 -0.169 0.000 1.055 79 V CA 2.082 64.306 62.300 -0.127 0.000 1.038 79 V CB -0.527 31.197 31.823 -0.166 0.000 0.651 79 V HN 0.531 nan 8.190 nan 0.000 0.450 80 M N -1.190 118.234 119.600 -0.294 0.000 2.334 80 M HA -0.036 4.445 4.480 0.001 0.000 0.266 80 M C 2.188 178.367 176.300 -0.202 0.000 1.082 80 M CA 1.172 56.209 55.300 -0.437 0.000 1.141 80 M CB -0.939 30.900 32.600 -1.269 0.000 1.380 80 M HN 0.405 nan 8.290 nan 0.000 0.440 81 Q N -0.030 119.738 119.800 -0.053 0.000 2.096 81 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 81 Q C 2.131 178.140 176.000 0.015 0.000 0.982 81 Q CA 1.946 57.786 55.803 0.062 0.000 0.850 81 Q CB -0.211 28.572 28.738 0.074 0.000 0.901 81 Q HN 0.552 nan 8.270 nan 0.000 0.422 82 A N 0.524 123.334 122.820 -0.017 0.000 1.872 82 A HA -0.170 4.150 4.320 0.001 0.000 0.214 82 A C 2.051 179.627 177.584 -0.014 0.000 1.187 82 A CA 0.928 52.958 52.037 -0.012 0.000 0.614 82 A CB -0.317 18.672 19.000 -0.019 0.000 0.826 82 A HN 0.206 nan 8.150 nan 0.000 0.442 83 Q N -0.376 119.403 119.800 -0.035 0.000 2.084 83 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 83 Q C 2.380 178.377 176.000 -0.006 0.000 0.978 83 Q CA 1.673 57.462 55.803 -0.024 0.000 0.844 83 Q CB -0.642 28.070 28.738 -0.044 0.000 0.898 83 Q HN 0.648 nan 8.270 nan 0.000 0.426 84 A N 1.080 123.897 122.820 -0.004 0.000 2.015 84 A HA -0.145 4.176 4.320 0.001 0.000 0.219 84 A C 2.308 179.908 177.584 0.026 0.000 1.163 84 A CA 1.730 53.782 52.037 0.026 0.000 0.646 84 A CB -0.491 18.549 19.000 0.068 0.000 0.806 84 A HN 0.479 nan 8.150 nan 0.000 0.448 85 S N -0.063 115.649 115.700 0.021 0.000 2.442 85 S HA -0.027 4.444 4.470 0.001 0.000 0.236 85 S C 1.514 176.122 174.600 0.014 0.000 1.007 85 S CA 1.265 59.476 58.200 0.018 0.000 0.965 85 S CB -0.569 62.639 63.200 0.014 0.000 0.773 85 S HN 0.468 nan 8.310 nan 0.000 0.504 86 L N 0.421 121.652 121.223 0.013 0.000 2.591 86 L HA 0.360 4.701 4.340 0.001 0.000 0.228 86 L C 0.112 176.991 176.870 0.015 0.000 1.133 86 L CA 0.088 54.935 54.840 0.012 0.000 0.880 86 L CB -0.266 41.800 42.059 0.011 0.000 1.033 86 L HN 0.255 nan 8.230 nan 0.000 0.450 87 L N -0.244 120.990 121.223 0.018 0.000 2.295 87 L HA 0.334 4.674 4.340 0.001 0.000 0.285 87 L C 0.706 177.586 176.870 0.017 0.000 1.035 87 L CA -0.474 54.379 54.840 0.021 0.000 0.806 87 L CB 1.661 43.737 42.059 0.029 0.000 1.214 87 L HN 0.054 nan 8.230 nan 0.000 0.426 88 S N 0.176 115.885 115.700 0.014 0.000 2.608 88 S HA 0.106 4.577 4.470 0.001 0.000 0.261 88 S C 0.582 175.190 174.600 0.013 0.000 1.314 88 S CA -0.649 57.558 58.200 0.011 0.000 0.992 88 S CB 1.118 64.323 63.200 0.008 0.000 0.935 88 S HN 0.603 nan 8.310 nan 0.000 0.564 89 D N 0.675 121.081 120.400 0.010 0.000 2.117 89 D HA -0.106 4.534 4.640 0.001 0.000 0.197 89 D C 1.471 177.778 176.300 0.013 0.000 0.987 89 D CA 1.652 55.658 54.000 0.011 0.000 0.829 89 D CB -0.606 40.199 40.800 0.007 0.000 0.961 89 D HN 0.814 nan 8.370 nan 0.000 0.460 90 D N 0.435 120.841 120.400 0.010 0.000 2.104 90 D HA -0.155 4.486 4.640 0.001 0.000 0.194 90 D C 1.429 177.737 176.300 0.013 0.000 0.994 90 D CA 1.218 55.223 54.000 0.009 0.000 0.830 90 D CB 0.102 40.905 40.800 0.004 0.000 0.959 90 D HN -0.025 nan 8.370 nan 0.000 0.452 91 D N -0.189 120.218 120.400 0.013 0.000 2.104 91 D HA -0.156 4.485 4.640 0.001 0.000 0.194 91 D C 2.283 178.604 176.300 0.034 0.000 0.994 91 D CA 0.775 54.785 54.000 0.017 0.000 0.830 91 D CB -0.327 40.484 40.800 0.019 0.000 0.959 91 D HN 0.386 nan 8.370 nan 0.000 0.452 92 I N 1.152 121.744 120.570 0.035 0.000 2.179 92 I HA -0.268 3.903 4.170 0.001 0.000 0.242 92 I C 2.526 178.674 176.117 0.051 0.000 1.088 92 I CA 1.133 62.461 61.300 0.045 0.000 1.357 92 I CB -0.264 37.754 38.000 0.030 0.000 1.051 92 I HN -0.073 nan 8.210 nan 0.000 0.409 93 A N 0.988 123.831 122.820 0.038 0.000 1.933 93 A HA -0.208 4.112 4.320 0.001 0.000 0.218 93 A C 2.062 179.677 177.584 0.053 0.000 1.175 93 A CA 1.903 53.964 52.037 0.041 0.000 0.628 93 A CB -0.644 18.372 19.000 0.027 0.000 0.814 93 A HN 0.421 nan 8.150 nan 0.000 0.444 94 N N 0.159 118.884 118.700 0.042 0.000 2.106 94 N HA -0.084 4.656 4.740 0.001 0.000 0.188 94 N C 1.662 177.220 175.510 0.079 0.000 1.029 94 N CA 1.359 54.431 53.050 0.037 0.000 0.848 94 N CB -0.541 37.944 38.487 -0.003 0.000 1.007 94 N HN 0.490 nan 8.380 nan 0.000 0.423 95 L N 0.725 122.009 121.223 0.101 0.000 2.046 95 L HA -0.123 4.218 4.340 0.001 0.000 0.208 95 L C 2.408 179.448 176.870 0.283 0.000 1.077 95 L CA 1.223 56.182 54.840 0.198 0.000 0.747 95 L CB -0.451 41.736 42.059 0.213 0.000 0.896 95 L HN 0.117 nan 8.230 nan 0.000 0.432 96 A N -0.045 122.887 122.820 0.187 0.000 1.845 96 A HA -0.187 4.133 4.320 0.001 0.000 0.215 96 A C 2.554 180.222 177.584 0.139 0.000 1.195 96 A CA 1.715 53.843 52.037 0.151 0.000 0.616 96 A CB -1.015 18.038 19.000 0.089 0.000 0.832 96 A HN 0.377 nan 8.150 nan 0.000 0.443 97 A N -1.319 121.573 122.820 0.119 0.000 1.940 97 A HA -0.220 4.100 4.320 0.001 0.000 0.221 97 A C 2.133 179.801 177.584 0.140 0.000 1.190 97 A CA 2.250 54.349 52.037 0.104 0.000 0.647 97 A CB -0.861 18.190 19.000 0.085 0.000 0.821 97 A HN 0.894 nan 8.150 nan 0.000 0.457 98 Y N -1.799 118.507 120.300 0.009 0.000 2.174 98 Y HA -0.087 4.464 4.550 0.001 0.000 0.273 98 Y C 2.138 178.045 175.900 0.011 0.000 1.087 98 Y CA 1.482 59.565 58.100 -0.029 0.000 1.078 98 Y CB -1.058 37.333 38.460 -0.115 0.000 1.010 98 Y HN 0.257 nan 8.280 nan 0.000 0.478 99 Y N 0.436 120.469 120.300 -0.445 0.000 2.332 99 Y HA -0.242 4.308 4.550 -0.000 0.000 0.283 99 Y C 2.852 178.540 175.900 -0.353 0.000 1.186 99 Y CA 1.991 59.710 58.100 -0.635 0.000 1.266 99 Y CB -0.564 37.753 38.460 -0.239 0.000 0.973 99 Y HN 0.345 nan 8.280 nan 0.000 0.548 100 S N -1.102 114.570 115.700 -0.046 0.000 2.524 100 S HA 0.093 4.563 4.470 0.001 0.000 0.215 100 S C 0.922 175.519 174.600 -0.006 0.000 0.986 100 S CA 0.068 58.269 58.200 0.002 0.000 0.911 100 S CB -0.381 62.849 63.200 0.051 0.000 0.805 100 S HN 0.310 nan 8.310 nan 0.000 0.501 101 S N 0.000 115.687 115.700 -0.022 0.000 2.498 101 S HA 0.000 4.471 4.470 0.001 0.000 0.327 101 S CA 0.000 58.201 58.200 0.002 0.000 1.107 101 S CB 0.000 63.219 63.200 0.031 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517