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 1oqc_1_B DATA FIRST_RESID 14 DATA SEQUENCE DCPQDREELG RNTWAFLHTL AAYYPDMPTP EQQQDMAQFI HIFSKFYPCE DATA SEQUENCE ECAEDIRKRI DRSQPDTSTR VSFSQWLcRL HNEVNRKLGK PDFDcSRVDE DATA SEQUENCE RWRDGWKDGS C 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.303 176.300 0.005 0.000 2.045 14 D CA 0.000 54.005 54.000 0.008 0.000 0.868 14 D CB 0.000 40.805 40.800 0.008 0.000 0.688 15 C N 1.232 120.536 119.300 0.006 0.000 2.505 15 C HA 0.755 5.211 4.460 -0.008 0.000 0.358 15 C C -1.904 173.086 174.990 -0.000 0.000 1.226 15 C CA -1.236 57.784 59.018 0.003 0.000 1.900 15 C CB 0.900 28.643 27.740 0.005 0.000 2.306 15 C HN 0.174 nan 8.230 nan 0.000 0.512 16 P HA 0.120 nan 4.420 nan 0.000 0.267 16 P C -0.755 176.540 177.300 -0.008 0.000 1.200 16 P CA 0.136 63.229 63.100 -0.013 0.000 0.772 16 P CB 0.328 32.017 31.700 -0.019 0.000 0.855 17 Q N 2.196 121.989 119.800 -0.012 0.000 2.297 17 Q HA 0.102 4.437 4.340 -0.008 0.000 0.267 17 Q C 0.043 176.040 176.000 -0.006 0.000 1.006 17 Q CA -0.044 55.758 55.803 -0.001 0.000 0.896 17 Q CB 0.548 29.284 28.738 -0.003 0.000 1.186 17 Q HN 0.532 nan 8.270 nan 0.000 0.392 18 D N 0.705 121.112 120.400 0.012 0.000 2.433 18 D HA 0.017 4.652 4.640 -0.008 0.000 0.255 18 D C 0.939 177.251 176.300 0.021 0.000 1.226 18 D CA -0.566 53.442 54.000 0.013 0.000 1.015 18 D CB 0.768 41.583 40.800 0.025 0.000 1.091 18 D HN 0.449 nan 8.370 nan 0.000 0.527 19 R N -0.442 120.073 120.500 0.026 0.000 2.117 19 R HA -0.237 4.098 4.340 -0.008 0.000 0.243 19 R C 1.281 177.637 176.300 0.093 0.000 1.143 19 R CA 1.656 57.785 56.100 0.047 0.000 0.968 19 R CB -0.062 30.270 30.300 0.053 0.000 0.863 19 R HN 0.477 nan 8.270 nan 0.000 0.444 20 E N 0.357 120.614 120.200 0.095 0.000 2.072 20 E HA -0.120 4.225 4.350 -0.008 0.000 0.190 20 E C 1.858 178.540 176.600 0.136 0.000 0.982 20 E CA 1.488 57.964 56.400 0.127 0.000 0.803 20 E CB -0.025 29.741 29.700 0.110 0.000 0.755 20 E HN 0.485 nan 8.360 nan 0.000 0.453 21 E N 0.248 120.510 120.200 0.103 0.000 2.047 21 E HA -0.167 4.178 4.350 -0.008 0.000 0.191 21 E C 2.051 178.716 176.600 0.109 0.000 0.987 21 E CA 0.815 57.277 56.400 0.102 0.000 0.799 21 E CB -0.170 29.572 29.700 0.071 0.000 0.752 21 E HN 0.089 nan 8.360 nan 0.000 0.449 22 L N 1.070 122.342 121.223 0.082 0.000 2.042 22 L HA -0.100 4.236 4.340 -0.008 0.000 0.210 22 L C 2.157 179.115 176.870 0.146 0.000 1.076 22 L CA 2.267 57.152 54.840 0.075 0.000 0.749 22 L CB -0.890 41.164 42.059 -0.008 0.000 0.893 22 L HN 0.114 nan 8.230 nan 0.000 0.432 23 G N 0.090 108.992 108.800 0.171 0.000 2.511 23 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.216 23 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.216 23 G C 1.580 176.604 174.900 0.207 0.000 1.218 23 G CA 1.057 46.249 45.100 0.154 0.000 0.788 23 G HN 0.598 nan 8.290 nan 0.000 0.560 24 R N 0.479 121.167 120.500 0.313 0.000 2.105 24 R HA -0.016 4.320 4.340 -0.008 0.000 0.239 24 R C 2.093 178.587 176.300 0.323 0.000 1.135 24 R CA 1.759 58.092 56.100 0.389 0.000 0.967 24 R CB -0.895 29.592 30.300 0.313 0.000 0.861 24 R HN 0.447 nan 8.270 nan 0.000 0.442 25 N N -0.150 118.684 118.700 0.223 0.000 2.188 25 N HA -0.081 4.654 4.740 -0.008 0.000 0.184 25 N C 1.236 176.852 175.510 0.178 0.000 1.018 25 N CA 1.613 54.778 53.050 0.191 0.000 0.858 25 N CB -0.018 38.551 38.487 0.137 0.000 0.989 25 N HN 0.268 nan 8.380 nan 0.000 0.426 26 T N -0.268 114.363 114.554 0.129 0.000 2.812 26 T HA -0.092 4.253 4.350 -0.008 0.000 0.264 26 T C 1.276 175.942 174.700 -0.057 0.000 1.042 26 T CA 0.872 63.028 62.100 0.093 0.000 1.140 26 T CB -0.334 68.595 68.868 0.101 0.000 0.870 26 T HN 0.387 nan 8.240 nan 0.000 0.445 27 W N 1.534 122.783 121.300 -0.085 0.000 2.358 27 W HA -0.008 4.647 4.660 -0.009 0.000 0.303 27 W C 2.865 179.140 176.519 -0.406 0.000 1.208 27 W CA 0.437 57.598 57.345 -0.307 0.000 1.274 27 W CB -0.366 29.011 29.460 -0.138 0.000 1.138 27 W HN 0.201 nan 8.180 nan 0.000 0.515 28 A N 0.203 123.037 122.820 0.023 0.000 1.883 28 A HA -0.269 4.047 4.320 -0.008 0.000 0.217 28 A C 1.740 179.188 177.584 -0.226 0.000 1.186 28 A CA 1.733 53.610 52.037 -0.267 0.000 0.624 28 A CB -1.315 17.830 19.000 0.242 0.000 0.822 28 A HN 0.380 nan 8.150 nan 0.000 0.444 29 F N 0.737 120.603 119.950 -0.139 0.000 2.075 29 F HA -0.143 4.377 4.527 -0.011 0.000 0.297 29 F C 1.888 177.581 175.800 -0.178 0.000 1.113 29 F CA 1.752 59.693 58.000 -0.099 0.000 1.218 29 F CB -0.613 38.367 39.000 -0.033 0.000 0.984 29 F HN 0.142 nan 8.300 nan 0.000 0.472 30 L N -0.377 120.439 121.223 -0.678 0.000 2.012 30 L HA -0.264 4.072 4.340 -0.008 0.000 0.210 30 L C 2.769 179.216 176.870 -0.706 0.000 1.073 30 L CA 1.505 55.850 54.840 -0.825 0.000 0.748 30 L CB -1.139 40.492 42.059 -0.712 0.000 0.891 30 L HN 0.234 nan 8.230 nan 0.000 0.431 31 H N -0.807 117.879 119.070 -0.639 0.000 2.423 31 H HA -0.086 4.465 4.556 -0.008 0.000 0.297 31 H C 2.337 177.327 175.328 -0.564 0.000 1.075 31 H CA 1.789 57.366 56.048 -0.784 0.000 1.342 31 H CB -0.325 28.490 29.762 -1.578 0.000 1.395 31 H HN 0.316 nan 8.280 nan 0.000 0.530 32 T N 1.533 115.879 114.554 -0.346 0.000 2.904 32 T HA -0.074 4.271 4.350 -0.008 0.000 0.267 32 T C 2.209 176.928 174.700 0.032 0.000 1.059 32 T CA 0.533 62.628 62.100 -0.009 0.000 1.137 32 T CB -0.282 68.658 68.868 0.120 0.000 0.879 32 T HN 0.080 nan 8.240 nan 0.000 0.467 33 L N 1.653 122.756 121.223 -0.200 0.000 2.017 33 L HA 0.043 4.379 4.340 -0.008 0.000 0.208 33 L C 2.584 179.454 176.870 -0.001 0.000 1.073 33 L CA 1.926 56.660 54.840 -0.177 0.000 0.745 33 L CB -0.915 40.818 42.059 -0.544 0.000 0.894 33 L HN 0.215 nan 8.230 nan 0.000 0.432 34 A N -0.613 122.154 122.820 -0.088 0.000 1.930 34 A HA -0.036 4.279 4.320 -0.008 0.000 0.217 34 A C 2.447 180.065 177.584 0.057 0.000 1.175 34 A CA 1.530 53.558 52.037 -0.015 0.000 0.627 34 A CB -1.149 17.598 19.000 -0.422 0.000 0.815 34 A HN 0.571 nan 8.150 nan 0.000 0.443 35 A N -1.600 121.198 122.820 -0.036 0.000 1.978 35 A HA -0.116 4.200 4.320 -0.008 0.000 0.220 35 A C 1.751 179.172 177.584 -0.270 0.000 1.170 35 A CA 1.588 53.534 52.037 -0.151 0.000 0.636 35 A CB -0.648 18.224 19.000 -0.213 0.000 0.810 35 A HN 0.610 nan 8.150 nan 0.000 0.448 36 Y N -2.858 117.499 120.300 0.096 0.000 2.524 36 Y HA 0.260 4.805 4.550 -0.007 0.000 0.266 36 Y C 0.467 176.442 175.900 0.126 0.000 1.180 36 Y CA -1.102 57.051 58.100 0.089 0.000 1.244 36 Y CB -0.401 38.093 38.460 0.058 0.000 1.125 36 Y HN 0.369 nan 8.280 nan 0.000 0.524 37 Y N 2.977 123.345 120.300 0.114 0.000 2.578 37 Y HA 0.189 4.737 4.550 -0.004 0.000 0.339 37 Y C -2.207 173.728 175.900 0.058 0.000 1.231 37 Y CA -3.242 54.909 58.100 0.084 0.000 1.461 37 Y CB 0.404 38.955 38.460 0.151 0.000 1.323 37 Y HN -0.032 nan 8.280 nan 0.000 0.590 38 P HA -0.021 nan 4.420 nan 0.000 0.269 38 P C -0.000 177.167 177.300 -0.221 0.000 1.209 38 P CA 0.212 63.130 63.100 -0.303 0.000 0.776 38 P CB 0.744 32.209 31.700 -0.391 0.000 0.876 39 D N 1.407 121.750 120.400 -0.095 0.000 2.117 39 D HA -0.079 4.556 4.640 -0.008 0.000 0.197 39 D C 0.696 176.963 176.300 -0.055 0.000 0.987 39 D CA 1.886 55.864 54.000 -0.037 0.000 0.829 39 D CB -0.017 40.772 40.800 -0.018 0.000 0.961 39 D HN 0.405 nan 8.370 nan 0.000 0.460 40 M N 1.554 121.099 119.600 -0.092 0.000 2.236 40 M HA 0.243 4.718 4.480 -0.008 0.000 0.228 40 M C -2.491 173.726 176.300 -0.138 0.000 0.906 40 M CA -1.506 53.744 55.300 -0.084 0.000 0.761 40 M CB 2.407 34.976 32.600 -0.051 0.000 1.439 40 M HN -0.230 nan 8.290 nan 0.000 0.394 41 P HA 0.085 nan 4.420 nan 0.000 0.269 41 P C -0.024 177.195 177.300 -0.135 0.000 1.215 41 P CA 0.099 63.035 63.100 -0.273 0.000 0.780 41 P CB 0.511 31.937 31.700 -0.456 0.000 0.898 42 T N -0.645 113.841 114.554 -0.114 0.000 2.788 42 T HA 0.192 4.537 4.350 -0.008 0.000 0.287 42 T C -1.798 172.873 174.700 -0.049 0.000 1.007 42 T CA -1.477 60.583 62.100 -0.067 0.000 1.005 42 T CB -0.113 68.722 68.868 -0.055 0.000 1.012 42 T HN 0.161 nan 8.240 nan 0.000 0.530 43 P HA -0.085 nan 4.420 nan 0.000 0.216 43 P C 1.519 178.808 177.300 -0.018 0.000 1.150 43 P CA 1.052 64.139 63.100 -0.021 0.000 0.837 43 P CB 0.069 31.760 31.700 -0.016 0.000 0.786 44 E N -0.083 120.105 120.200 -0.020 0.000 2.058 44 E HA -0.262 4.084 4.350 -0.008 0.000 0.194 44 E C 1.974 178.565 176.600 -0.014 0.000 0.997 44 E CA 1.263 57.654 56.400 -0.014 0.000 0.801 44 E CB -0.272 29.419 29.700 -0.015 0.000 0.746 44 E HN 0.278 nan 8.360 nan 0.000 0.450 45 Q N -0.115 119.669 119.800 -0.027 0.000 2.124 45 Q HA -0.197 4.138 4.340 -0.008 0.000 0.202 45 Q C 2.321 178.338 176.000 0.029 0.000 0.977 45 Q CA 1.547 57.340 55.803 -0.017 0.000 0.850 45 Q CB -0.028 28.657 28.738 -0.089 0.000 0.901 45 Q HN 0.413 nan 8.270 nan 0.000 0.429 46 Q N 0.367 120.175 119.800 0.015 0.000 2.079 46 Q HA -0.199 4.137 4.340 -0.008 0.000 0.200 46 Q C 2.079 178.054 176.000 -0.042 0.000 0.974 46 Q CA 1.232 57.043 55.803 0.014 0.000 0.840 46 Q CB -0.010 28.727 28.738 -0.001 0.000 0.898 46 Q HN 0.433 nan 8.270 nan 0.000 0.430 47 Q N 0.413 120.200 119.800 -0.021 0.000 2.079 47 Q HA -0.170 4.166 4.340 -0.008 0.000 0.200 47 Q C 1.612 177.611 176.000 -0.002 0.000 0.974 47 Q CA 1.211 57.006 55.803 -0.013 0.000 0.840 47 Q CB 0.067 28.805 28.738 -0.000 0.000 0.898 47 Q HN 0.335 nan 8.270 nan 0.000 0.430 48 D N 0.296 120.697 120.400 0.002 0.000 2.117 48 D HA -0.160 4.476 4.640 -0.008 0.000 0.197 48 D C 1.728 178.037 176.300 0.015 0.000 0.987 48 D CA 1.128 55.142 54.000 0.024 0.000 0.829 48 D CB -0.076 40.734 40.800 0.016 0.000 0.961 48 D HN 0.124 nan 8.370 nan 0.000 0.460 49 M N 0.701 120.249 119.600 -0.087 0.000 2.175 49 M HA 0.024 4.499 4.480 -0.008 0.000 0.264 49 M C 1.827 177.996 176.300 -0.219 0.000 1.063 49 M CA 1.031 56.187 55.300 -0.241 0.000 1.119 49 M CB -0.335 31.880 32.600 -0.640 0.000 1.377 49 M HN -0.027 nan 8.290 nan 0.000 0.415 50 A N -0.595 122.102 122.820 -0.205 0.000 1.902 50 A HA -0.239 4.076 4.320 -0.008 0.000 0.217 50 A C 2.147 179.714 177.584 -0.029 0.000 1.181 50 A CA 1.935 53.855 52.037 -0.195 0.000 0.623 50 A CB -0.928 18.004 19.000 -0.113 0.000 0.818 50 A HN 0.699 nan 8.150 nan 0.000 0.443 51 Q N -1.782 118.073 119.800 0.092 0.000 2.119 51 Q HA -0.177 4.159 4.340 -0.008 0.000 0.201 51 Q C 1.824 177.941 176.000 0.195 0.000 0.972 51 Q CA 1.667 57.579 55.803 0.182 0.000 0.847 51 Q CB -0.278 28.544 28.738 0.141 0.000 0.903 51 Q HN 0.630 nan 8.270 nan 0.000 0.433 52 F N 0.835 120.800 119.950 0.025 0.000 2.095 52 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 52 F C 1.803 177.666 175.800 0.105 0.000 1.104 52 F CA 1.218 59.258 58.000 0.066 0.000 1.232 52 F CB -0.110 38.897 39.000 0.012 0.000 0.987 52 F HN 0.118 nan 8.300 nan 0.000 0.475 53 I N -0.113 120.523 120.570 0.109 0.000 2.286 53 I HA -0.286 3.879 4.170 -0.008 0.000 0.248 53 I C 2.489 178.623 176.117 0.028 0.000 1.115 53 I CA 1.420 62.739 61.300 0.031 0.000 1.392 53 I CB -1.594 36.365 38.000 -0.069 0.000 1.065 53 I HN 0.261 nan 8.210 nan 0.000 0.418 54 H N 0.528 119.647 119.070 0.081 0.000 2.326 54 H HA -0.020 4.531 4.556 -0.008 0.000 0.301 54 H C 2.471 177.817 175.328 0.031 0.000 1.081 54 H CA 1.371 57.452 56.048 0.055 0.000 1.334 54 H CB -0.127 29.651 29.762 0.025 0.000 1.385 54 H HN 0.288 nan 8.280 nan 0.000 0.504 55 I N 0.150 120.815 120.570 0.159 0.000 2.315 55 I HA -0.263 3.902 4.170 -0.008 0.000 0.248 55 I C 2.462 178.643 176.117 0.107 0.000 1.117 55 I CA 0.907 62.285 61.300 0.130 0.000 1.404 55 I CB -0.372 37.727 38.000 0.164 0.000 1.071 55 I HN 0.042 nan 8.210 nan 0.000 0.419 56 F N 2.278 122.149 119.950 -0.132 0.000 2.095 56 F HA -0.324 4.199 4.527 -0.007 0.000 0.298 56 F C 2.814 178.596 175.800 -0.030 0.000 1.104 56 F CA 1.922 59.838 58.000 -0.140 0.000 1.232 56 F CB -0.499 38.327 39.000 -0.290 0.000 0.987 56 F HN 0.128 nan 8.300 nan 0.000 0.475 57 S N -0.433 115.243 115.700 -0.041 0.000 2.442 57 S HA -0.188 4.278 4.470 -0.008 0.000 0.236 57 S C 1.807 176.286 174.600 -0.200 0.000 1.007 57 S CA 1.238 59.365 58.200 -0.122 0.000 0.965 57 S CB -0.648 62.596 63.200 0.074 0.000 0.773 57 S HN 0.595 nan 8.310 nan 0.000 0.504 58 K N -0.389 119.858 120.400 -0.255 0.000 2.262 58 K HA 0.241 4.557 4.320 -0.008 0.000 0.200 58 K C 0.728 176.946 176.600 -0.636 0.000 1.049 58 K CA 0.790 56.797 56.287 -0.466 0.000 0.979 58 K CB -0.056 32.053 32.500 -0.652 0.000 0.773 58 K HN 0.495 nan 8.250 nan 0.000 0.474 59 F N -0.869 118.973 119.950 -0.180 0.000 2.682 59 F HA 0.134 4.656 4.527 -0.008 0.000 0.308 59 F C 0.363 176.010 175.800 -0.255 0.000 1.093 59 F CA -1.036 56.854 58.000 -0.184 0.000 1.244 59 F CB 0.268 39.182 39.000 -0.143 0.000 1.052 59 F HN -0.092 nan 8.300 nan 0.000 0.573 60 Y N 4.622 124.669 120.300 -0.421 0.000 2.802 60 Y HA 0.012 4.557 4.550 -0.008 0.000 0.333 60 Y C -1.753 174.000 175.900 -0.244 0.000 1.244 60 Y CA -2.889 54.902 58.100 -0.516 0.000 1.558 60 Y CB 0.398 38.369 38.460 -0.815 0.000 1.233 60 Y HN -0.071 nan 8.280 nan 0.000 0.547 61 P HA -0.095 nan 4.420 nan 0.000 0.247 61 P C -0.645 176.371 177.300 -0.474 0.000 1.215 61 P CA 0.928 63.724 63.100 -0.507 0.000 0.752 61 P CB -0.392 31.041 31.700 -0.446 0.000 0.927 62 C N -0.832 118.169 119.300 -0.497 0.000 2.455 62 C HA 0.295 4.751 4.460 -0.008 0.000 0.321 62 C C 1.965 176.908 174.990 -0.078 0.000 1.102 62 C CA -0.710 58.175 59.018 -0.221 0.000 1.413 62 C CB -0.550 27.107 27.740 -0.139 0.000 1.952 62 C HN 0.251 nan 8.230 nan 0.000 0.428 63 E N 2.330 122.489 120.200 -0.069 0.000 2.055 63 E HA -0.335 4.010 4.350 -0.008 0.000 0.209 63 E C 1.815 178.409 176.600 -0.010 0.000 1.036 63 E CA 2.513 58.889 56.400 -0.040 0.000 0.849 63 E CB -0.083 29.595 29.700 -0.037 0.000 0.767 63 E HN 0.937 nan 8.360 nan 0.000 0.461 64 E N -0.467 119.736 120.200 0.004 0.000 2.118 64 E HA -0.221 4.124 4.350 -0.008 0.000 0.195 64 E C 2.134 178.760 176.600 0.042 0.000 0.992 64 E CA 1.656 58.068 56.400 0.021 0.000 0.804 64 E CB -0.130 29.585 29.700 0.025 0.000 0.741 64 E HN 0.443 nan 8.360 nan 0.000 0.458 65 C N 0.547 119.892 119.300 0.074 0.000 2.453 65 C HA 0.027 4.483 4.460 -0.008 0.000 0.277 65 C C 2.905 177.943 174.990 0.078 0.000 1.262 65 C CA 0.757 59.844 59.018 0.115 0.000 1.718 65 C CB -1.145 26.752 27.740 0.261 0.000 2.031 65 C HN 0.628 nan 8.230 nan 0.000 0.480 66 A N 0.971 123.843 122.820 0.087 0.000 1.902 66 A HA -0.187 4.129 4.320 -0.008 0.000 0.217 66 A C 2.027 179.601 177.584 -0.016 0.000 1.181 66 A CA 1.674 53.715 52.037 0.007 0.000 0.623 66 A CB -0.571 18.409 19.000 -0.035 0.000 0.818 66 A HN 0.724 nan 8.150 nan 0.000 0.443 67 E N -0.326 119.870 120.200 -0.006 0.000 2.077 67 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 67 E C 1.720 178.327 176.600 0.012 0.000 0.989 67 E CA 1.081 57.478 56.400 -0.006 0.000 0.800 67 E CB -0.209 29.488 29.700 -0.005 0.000 0.746 67 E HN 0.737 nan 8.360 nan 0.000 0.452 68 D N 0.973 121.387 120.400 0.023 0.000 2.117 68 D HA -0.153 4.482 4.640 -0.008 0.000 0.198 68 D C 2.060 178.384 176.300 0.040 0.000 0.982 68 D CA 0.722 54.742 54.000 0.034 0.000 0.828 68 D CB 0.088 40.915 40.800 0.045 0.000 0.967 68 D HN 0.074 nan 8.370 nan 0.000 0.464 69 I N 1.268 121.857 120.570 0.031 0.000 2.394 69 I HA -0.152 4.013 4.170 -0.008 0.000 0.251 69 I C 2.571 178.730 176.117 0.070 0.000 1.136 69 I CA 0.840 62.166 61.300 0.044 0.000 1.425 69 I CB -0.178 37.825 38.000 0.004 0.000 1.079 69 I HN -0.071 nan 8.210 nan 0.000 0.425 70 R N 0.112 120.641 120.500 0.049 0.000 2.096 70 R HA -0.154 4.181 4.340 -0.008 0.000 0.235 70 R C 2.194 178.541 176.300 0.078 0.000 1.127 70 R CA 1.322 57.462 56.100 0.066 0.000 0.968 70 R CB -0.268 30.046 30.300 0.024 0.000 0.861 70 R HN 0.376 nan 8.270 nan 0.000 0.440 71 K N 0.259 120.693 120.400 0.058 0.000 2.057 71 K HA -0.120 4.195 4.320 -0.008 0.000 0.207 71 K C 2.170 178.816 176.600 0.075 0.000 1.049 71 K CA 1.240 57.561 56.287 0.057 0.000 0.931 71 K CB -0.096 32.429 32.500 0.042 0.000 0.714 71 K HN 0.151 nan 8.250 nan 0.000 0.440 72 R N 0.673 121.220 120.500 0.078 0.000 2.092 72 R HA -0.019 4.316 4.340 -0.008 0.000 0.231 72 R C 2.342 178.726 176.300 0.141 0.000 1.119 72 R CA 1.122 57.272 56.100 0.082 0.000 0.970 72 R CB -0.343 29.988 30.300 0.051 0.000 0.864 72 R HN 0.185 nan 8.270 nan 0.000 0.440 73 I N 0.724 121.407 120.570 0.189 0.000 2.315 73 I HA -0.232 3.933 4.170 -0.008 0.000 0.248 73 I C 1.928 178.196 176.117 0.252 0.000 1.117 73 I CA 1.271 62.754 61.300 0.304 0.000 1.404 73 I CB -0.267 37.917 38.000 0.308 0.000 1.071 73 I HN 0.114 nan 8.210 nan 0.000 0.419 74 D N 0.810 121.317 120.400 0.179 0.000 2.144 74 D HA -0.223 4.412 4.640 -0.008 0.000 0.199 74 D C 2.308 178.684 176.300 0.126 0.000 0.984 74 D CA 1.149 55.233 54.000 0.140 0.000 0.834 74 D CB 0.036 40.891 40.800 0.091 0.000 0.955 74 D HN 0.092 nan 8.370 nan 0.000 0.465 75 R N -0.640 119.934 120.500 0.123 0.000 2.090 75 R HA 0.046 4.381 4.340 -0.008 0.000 0.228 75 R C 0.062 176.445 176.300 0.138 0.000 1.110 75 R CA 0.991 57.155 56.100 0.107 0.000 0.973 75 R CB 0.055 30.406 30.300 0.085 0.000 0.869 75 R HN 0.014 nan 8.270 nan 0.000 0.440 76 S N 1.180 117.001 115.700 0.202 0.000 2.652 76 S HA 0.195 4.660 4.470 -0.008 0.000 0.252 76 S C -1.174 173.686 174.600 0.432 0.000 1.219 76 S CA -0.926 57.445 58.200 0.285 0.000 1.151 76 S CB 0.975 64.348 63.200 0.288 0.000 1.080 76 S HN 0.181 nan 8.310 nan 0.000 0.481 77 Q N 4.181 124.128 119.800 0.246 0.000 2.395 77 Q HA 0.217 4.553 4.340 -0.008 0.000 0.271 77 Q C -2.245 173.616 176.000 -0.232 0.000 1.026 77 Q CA -1.424 54.441 55.803 0.103 0.000 0.900 77 Q CB 0.083 28.860 28.738 0.065 0.000 1.266 77 Q HN 0.511 nan 8.270 nan 0.000 0.430 78 P HA -0.068 nan 4.420 nan 0.000 0.267 78 P C -0.508 176.266 177.300 -0.876 0.000 1.205 78 P CA 0.024 62.024 63.100 -1.833 0.000 0.765 78 P CB 0.570 31.328 31.700 -1.569 0.000 0.828 79 D N 2.943 122.920 120.400 -0.705 0.000 2.443 79 D HA 0.108 4.744 4.640 -0.008 0.000 0.221 79 D C 0.798 177.032 176.300 -0.109 0.000 1.097 79 D CA -0.270 53.601 54.000 -0.215 0.000 0.865 79 D CB 0.246 41.040 40.800 -0.011 0.000 1.034 79 D HN 0.240 nan 8.370 nan 0.000 0.511 80 T N -0.485 113.955 114.554 -0.191 0.000 3.186 80 T HA 0.012 4.357 4.350 -0.008 0.000 0.257 80 T C 1.671 176.392 174.700 0.036 0.000 1.029 80 T CA 0.230 62.191 62.100 -0.231 0.000 0.916 80 T CB -0.141 68.446 68.868 -0.468 0.000 1.041 80 T HN 0.186 nan 8.240 nan 0.000 0.562 81 S N 1.666 117.396 115.700 0.049 0.000 2.383 81 S HA -0.045 4.420 4.470 -0.008 0.000 0.229 81 S C 1.174 175.846 174.600 0.119 0.000 1.030 81 S CA 1.053 59.294 58.200 0.069 0.000 1.002 81 S CB -0.897 62.331 63.200 0.047 0.000 0.829 81 S HN 0.927 nan 8.310 nan 0.000 0.467 82 T N -2.836 111.834 114.554 0.194 0.000 2.787 82 T HA 0.521 4.867 4.350 -0.008 0.000 0.297 82 T C 0.327 175.244 174.700 0.361 0.000 1.221 82 T CA -0.887 61.334 62.100 0.202 0.000 1.006 82 T CB 1.830 70.768 68.868 0.116 0.000 1.328 82 T HN 0.063 nan 8.240 nan 0.000 0.509 83 R N 0.052 120.736 120.500 0.307 0.000 2.081 83 R HA -0.075 4.260 4.340 -0.008 0.000 0.235 83 R C 2.294 178.745 176.300 0.252 0.000 1.131 83 R CA 2.255 58.583 56.100 0.381 0.000 0.960 83 R CB -0.805 29.619 30.300 0.206 0.000 0.856 83 R HN 0.667 nan 8.270 nan 0.000 0.436 84 V N -0.943 119.070 119.914 0.165 0.000 2.427 84 V HA -0.161 3.954 4.120 -0.008 0.000 0.248 84 V C 2.340 178.520 176.094 0.143 0.000 1.051 84 V CA 1.916 64.288 62.300 0.121 0.000 1.048 84 V CB -0.901 30.972 31.823 0.083 0.000 0.666 84 V HN 0.458 nan 8.190 nan 0.000 0.456 85 S N 0.432 116.235 115.700 0.171 0.000 2.368 85 S HA -0.204 4.262 4.470 -0.008 0.000 0.225 85 S C 1.978 176.735 174.600 0.261 0.000 1.030 85 S CA 1.610 59.920 58.200 0.185 0.000 0.999 85 S CB -0.947 62.348 63.200 0.157 0.000 0.844 85 S HN 0.611 nan 8.310 nan 0.000 0.459 86 F N 3.682 123.682 119.950 0.083 0.000 2.128 86 F HA 0.023 4.546 4.527 -0.007 0.000 0.295 86 F C 2.717 178.586 175.800 0.114 0.000 1.100 86 F CA 1.268 59.287 58.000 0.032 0.000 1.260 86 F CB -1.016 37.852 39.000 -0.220 0.000 1.009 86 F HN 0.393 nan 8.300 nan 0.000 0.476 87 S N -0.200 115.469 115.700 -0.052 0.000 2.383 87 S HA -0.229 4.237 4.470 -0.008 0.000 0.229 87 S C 1.856 176.424 174.600 -0.054 0.000 1.030 87 S CA 1.183 59.298 58.200 -0.142 0.000 1.002 87 S CB -0.696 62.491 63.200 -0.021 0.000 0.829 87 S HN 0.474 nan 8.310 nan 0.000 0.467 88 Q N -0.118 119.707 119.800 0.042 0.000 2.123 88 Q HA 0.001 4.336 4.340 -0.008 0.000 0.199 88 Q C 1.733 177.769 176.000 0.061 0.000 0.966 88 Q CA 1.159 56.995 55.803 0.055 0.000 0.845 88 Q CB -0.605 28.181 28.738 0.080 0.000 0.907 88 Q HN 0.867 nan 8.270 nan 0.000 0.439 89 W N 1.340 122.613 121.300 -0.044 0.000 2.338 89 W HA -0.225 4.430 4.660 -0.007 0.000 0.304 89 W C 1.848 178.327 176.519 -0.066 0.000 1.212 89 W CA 1.303 58.634 57.345 -0.024 0.000 1.264 89 W CB -0.317 29.161 29.460 0.030 0.000 1.142 89 W HN 0.183 nan 8.180 nan 0.000 0.512 90 L N 0.636 121.807 121.223 -0.088 0.000 2.093 90 L HA -0.133 4.203 4.340 -0.008 0.000 0.208 90 L C 2.504 179.276 176.870 -0.164 0.000 1.085 90 L CA 2.274 56.949 54.840 -0.276 0.000 0.755 90 L CB -1.531 40.334 42.059 -0.323 0.000 0.904 90 L HN 0.299 nan 8.230 nan 0.000 0.435 91 c N -0.092 118.459 118.600 -0.082 0.000 2.446 91 c HA -0.123 4.442 4.570 -0.008 0.000 0.277 91 c C 2.955 176.968 174.090 -0.129 0.000 1.275 91 c CA 0.783 57.070 56.329 -0.069 0.000 1.727 91 c CB -0.816 41.673 42.510 -0.034 0.000 2.010 91 c HN 0.552 nan 8.230 nan 0.000 0.486 92 R N -0.042 120.355 120.500 -0.171 0.000 2.096 92 R HA -0.102 4.233 4.340 -0.008 0.000 0.235 92 R C 2.064 178.213 176.300 -0.252 0.000 1.127 92 R CA 1.492 57.481 56.100 -0.184 0.000 0.968 92 R CB -0.657 29.539 30.300 -0.175 0.000 0.861 92 R HN 0.514 nan 8.270 nan 0.000 0.440 93 L N 0.211 121.178 121.223 -0.427 0.000 2.017 93 L HA -0.196 4.140 4.340 -0.008 0.000 0.208 93 L C 2.197 178.968 176.870 -0.165 0.000 1.073 93 L CA 1.929 56.535 54.840 -0.390 0.000 0.745 93 L CB -0.685 40.973 42.059 -0.668 0.000 0.894 93 L HN 0.210 nan 8.230 nan 0.000 0.432 94 H N -1.269 117.575 119.070 -0.377 0.000 2.387 94 H HA -0.137 4.414 4.556 -0.008 0.000 0.299 94 H C 1.781 176.872 175.328 -0.395 0.000 1.090 94 H CA 1.173 56.817 56.048 -0.674 0.000 1.332 94 H CB 0.312 29.495 29.762 -0.965 0.000 1.386 94 H HN 0.397 nan 8.280 nan 0.000 0.516 95 N N 0.644 119.257 118.700 -0.144 0.000 2.244 95 N HA -0.122 4.613 4.740 -0.008 0.000 0.183 95 N C 1.589 177.066 175.510 -0.054 0.000 1.016 95 N CA 0.891 53.874 53.050 -0.113 0.000 0.866 95 N CB -0.079 38.356 38.487 -0.087 0.000 0.980 95 N HN 0.584 nan 8.380 nan 0.000 0.430 96 E N 0.121 120.291 120.200 -0.051 0.000 2.077 96 E HA -0.095 4.250 4.350 -0.008 0.000 0.193 96 E C 1.834 178.446 176.600 0.021 0.000 0.989 96 E CA 0.857 57.246 56.400 -0.019 0.000 0.800 96 E CB 0.127 29.810 29.700 -0.029 0.000 0.746 96 E HN 0.089 nan 8.360 nan 0.000 0.452 97 V N 2.131 122.076 119.914 0.053 0.000 2.427 97 V HA -0.227 3.888 4.120 -0.008 0.000 0.248 97 V C 1.864 178.017 176.094 0.097 0.000 1.051 97 V CA 1.428 63.796 62.300 0.113 0.000 1.048 97 V CB -0.518 31.442 31.823 0.229 0.000 0.666 97 V HN 0.243 nan 8.190 nan 0.000 0.456 98 N N 0.645 119.383 118.700 0.064 0.000 2.069 98 N HA -0.159 4.576 4.740 -0.008 0.000 0.191 98 N C 1.978 177.506 175.510 0.030 0.000 1.031 98 N CA 1.511 54.583 53.050 0.037 0.000 0.852 98 N CB -0.365 38.101 38.487 -0.035 0.000 1.018 98 N HN 0.478 nan 8.380 nan 0.000 0.423 99 R N 1.058 121.568 120.500 0.015 0.000 2.096 99 R HA -0.074 4.261 4.340 -0.008 0.000 0.235 99 R C 2.148 178.463 176.300 0.026 0.000 1.127 99 R CA 0.966 57.074 56.100 0.014 0.000 0.968 99 R CB -0.216 30.087 30.300 0.004 0.000 0.861 99 R HN 0.323 nan 8.270 nan 0.000 0.440 100 K N 1.355 121.777 120.400 0.037 0.000 2.103 100 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 100 K C 1.462 178.091 176.600 0.049 0.000 1.048 100 K CA 1.305 57.619 56.287 0.044 0.000 0.930 100 K CB 0.015 32.549 32.500 0.057 0.000 0.716 100 K HN 0.184 nan 8.250 nan 0.000 0.444 101 L N 0.187 121.445 121.223 0.059 0.000 2.653 101 L HA 0.226 4.561 4.340 -0.008 0.000 0.231 101 L C 0.790 177.689 176.870 0.048 0.000 1.153 101 L CA 0.203 55.080 54.840 0.062 0.000 0.933 101 L CB 0.302 42.413 42.059 0.087 0.000 1.175 101 L HN 0.494 nan 8.230 nan 0.000 0.473 102 G N 1.020 109.841 108.800 0.035 0.000 2.249 102 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.273 102 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.273 102 G C 0.200 175.114 174.900 0.023 0.000 1.036 102 G CA 0.317 45.432 45.100 0.025 0.000 0.824 102 G HN 0.424 nan 8.290 nan 0.000 0.504 103 K N 0.011 120.426 120.400 0.026 0.000 2.106 103 K HA 0.537 4.852 4.320 -0.008 0.000 0.246 103 K C -2.244 174.358 176.600 0.004 0.000 0.987 103 K CA -2.039 54.261 56.287 0.021 0.000 0.904 103 K CB 0.991 33.511 32.500 0.033 0.000 1.071 103 K HN -0.004 nan 8.250 nan 0.000 0.453 104 P HA 0.028 nan 4.420 nan 0.000 0.270 104 P C -1.094 176.195 177.300 -0.018 0.000 1.223 104 P CA -0.139 62.952 63.100 -0.014 0.000 0.785 104 P CB 0.424 32.113 31.700 -0.018 0.000 0.923 105 D N 0.432 120.816 120.400 -0.027 0.000 2.308 105 D HA 0.221 4.856 4.640 -0.008 0.000 0.251 105 D C -0.715 175.577 176.300 -0.013 0.000 1.127 105 D CA -0.137 53.847 54.000 -0.026 0.000 0.876 105 D CB -0.007 40.772 40.800 -0.036 0.000 1.176 105 D HN 0.136 nan 8.370 nan 0.000 0.446 106 F N 2.462 122.315 119.950 -0.162 0.000 2.399 106 F HA 0.149 4.671 4.527 -0.008 0.000 0.342 106 F C 0.544 176.277 175.800 -0.113 0.000 1.106 106 F CA -0.720 57.189 58.000 -0.153 0.000 1.196 106 F CB 0.839 39.695 39.000 -0.240 0.000 1.163 106 F HN 0.162 nan 8.300 nan 0.000 0.547 107 D N 5.716 125.647 120.400 -0.782 0.000 2.383 107 D HA 0.030 4.665 4.640 -0.008 0.000 0.245 107 D C 0.868 176.920 176.300 -0.413 0.000 1.263 107 D CA 0.002 53.702 54.000 -0.501 0.000 0.936 107 D CB 0.231 40.755 40.800 -0.461 0.000 1.053 107 D HN 0.701 nan 8.370 nan 0.000 0.507 108 c N 2.063 120.644 118.600 -0.032 0.000 2.401 108 c HA -0.154 4.411 4.570 -0.008 0.000 0.286 108 c C 2.623 176.755 174.090 0.069 0.000 1.332 108 c CA 1.207 57.617 56.329 0.135 0.000 1.795 108 c CB -1.373 41.187 42.510 0.084 0.000 1.922 108 c HN 0.746 nan 8.230 nan 0.000 0.520 109 S N 0.593 116.281 115.700 -0.020 0.000 2.515 109 S HA -0.040 4.425 4.470 -0.008 0.000 0.231 109 S C 1.398 175.993 174.600 -0.009 0.000 0.987 109 S CA 0.679 58.872 58.200 -0.013 0.000 0.936 109 S CB -0.422 62.758 63.200 -0.033 0.000 0.766 109 S HN 0.738 nan 8.310 nan 0.000 0.528 110 R N 0.153 120.635 120.500 -0.029 0.000 2.507 110 R HA 0.347 4.683 4.340 -0.008 0.000 0.298 110 R C 1.447 177.816 176.300 0.114 0.000 0.999 110 R CA 0.108 56.209 56.100 0.000 0.000 1.082 110 R CB 0.047 30.329 30.300 -0.029 0.000 1.246 110 R HN 0.305 nan 8.270 nan 0.000 0.553 111 V N 1.356 121.403 119.914 0.221 0.000 2.469 111 V HA -0.247 3.869 4.120 -0.008 0.000 0.251 111 V C 1.233 177.372 176.094 0.076 0.000 1.064 111 V CA 2.078 64.522 62.300 0.239 0.000 1.066 111 V CB -0.043 31.880 31.823 0.167 0.000 0.667 111 V HN 0.279 nan 8.190 nan 0.000 0.461 112 D N -0.595 119.804 120.400 -0.001 0.000 2.162 112 D HA -0.105 4.531 4.640 -0.008 0.000 0.203 112 D C 2.158 178.358 176.300 -0.168 0.000 0.967 112 D CA 1.130 55.092 54.000 -0.063 0.000 0.840 112 D CB -0.050 40.715 40.800 -0.058 0.000 0.972 112 D HN 0.608 nan 8.370 nan 0.000 0.482 113 E N 0.502 120.564 120.200 -0.231 0.000 2.051 113 E HA -0.205 4.141 4.350 -0.008 0.000 0.192 113 E C 2.124 178.211 176.600 -0.854 0.000 0.991 113 E CA 0.859 56.995 56.400 -0.439 0.000 0.799 113 E CB 0.084 29.564 29.700 -0.367 0.000 0.748 113 E HN -0.032 nan 8.360 nan 0.000 0.449 114 R N 0.050 119.989 120.500 -0.935 0.000 2.075 114 R HA -0.137 4.198 4.340 -0.008 0.000 0.232 114 R C 1.197 176.911 176.300 -0.977 0.000 1.126 114 R CA 1.657 57.043 56.100 -1.190 0.000 0.963 114 R CB -0.330 29.422 30.300 -0.913 0.000 0.858 114 R HN 0.252 nan 8.270 nan 0.000 0.435 115 W N -1.760 119.375 121.300 -0.275 0.000 2.975 115 W HA 0.401 5.056 4.660 -0.008 0.000 0.316 115 W C 2.113 178.562 176.519 -0.117 0.000 1.131 115 W CA -0.535 56.717 57.345 -0.155 0.000 1.624 115 W CB 0.431 29.820 29.460 -0.119 0.000 1.038 115 W HN 0.062 nan 8.180 nan 0.000 0.571 116 R N -0.204 120.291 120.500 -0.008 0.000 2.610 116 R HA 0.026 4.362 4.340 -0.008 0.000 0.171 116 R C 1.044 177.318 176.300 -0.044 0.000 0.892 116 R CA 0.869 56.935 56.100 -0.057 0.000 1.086 116 R CB -0.052 30.108 30.300 -0.233 0.000 1.320 116 R HN -0.105 nan 8.270 nan 0.000 0.582 117 D N -0.074 120.264 120.400 -0.105 0.000 2.355 117 D HA 0.192 4.827 4.640 -0.008 0.000 0.206 117 D C 0.570 176.800 176.300 -0.117 0.000 1.010 117 D CA 1.141 55.091 54.000 -0.083 0.000 0.875 117 D CB 1.010 41.765 40.800 -0.074 0.000 0.966 117 D HN 0.488 nan 8.370 nan 0.000 0.512 118 G N 0.691 109.343 108.800 -0.247 0.000 2.690 118 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.686 118 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.686 118 G C -0.914 173.803 174.900 -0.304 0.000 1.277 118 G CA -0.829 44.083 45.100 -0.313 0.000 0.799 118 G HN 0.102 nan 8.290 nan 0.000 0.613 119 W N 2.343 123.615 121.300 -0.046 0.000 2.231 119 W HA 0.329 4.986 4.660 -0.005 0.000 0.341 119 W C 2.062 178.559 176.519 -0.036 0.000 1.298 119 W CA -0.115 57.201 57.345 -0.049 0.000 1.266 119 W CB 0.556 29.982 29.460 -0.057 0.000 1.172 119 W HN 0.763 nan 8.180 nan 0.000 0.568 120 K N 1.686 122.212 120.400 0.210 0.000 2.218 120 K HA -0.267 4.049 4.320 -0.008 0.000 0.205 120 K C 0.898 177.552 176.600 0.091 0.000 1.046 120 K CA 2.180 58.531 56.287 0.107 0.000 0.933 120 K CB -0.889 31.660 32.500 0.081 0.000 0.728 120 K HN 0.664 nan 8.250 nan 0.000 0.454 121 D N -0.062 120.405 120.400 0.112 0.000 2.363 121 D HA 0.032 4.668 4.640 -0.008 0.000 0.226 121 D C 1.163 177.503 176.300 0.067 0.000 1.020 121 D CA 0.840 54.879 54.000 0.064 0.000 0.892 121 D CB -0.348 40.471 40.800 0.031 0.000 0.900 121 D HN 0.466 nan 8.370 nan 0.000 0.531 122 G N 0.395 109.251 108.800 0.093 0.000 2.148 122 G HA2 -0.371 3.584 3.960 -0.008 0.000 0.254 122 G HA3 -0.371 3.584 3.960 -0.008 0.000 0.254 122 G C 1.090 176.041 174.900 0.085 0.000 0.981 122 G CA 0.915 46.059 45.100 0.075 0.000 0.670 122 G HN 0.684 nan 8.290 nan 0.000 0.528 123 S N -1.832 113.939 115.700 0.119 0.000 2.547 123 S HA 0.201 4.666 4.470 -0.008 0.000 0.235 123 S C 1.342 176.023 174.600 0.134 0.000 0.980 123 S CA 0.890 59.155 58.200 0.109 0.000 0.941 123 S CB -0.158 63.093 63.200 0.085 0.000 0.763 123 S HN 0.730 nan 8.310 nan 0.000 0.532 124 C N 0.000 119.386 119.300 0.144 0.000 2.653 124 C HA 0.000 4.455 4.460 -0.008 0.000 0.325 124 C CA 0.000 59.079 59.018 0.101 0.000 1.963 124 C CB 0.000 27.774 27.740 0.057 0.000 2.134 124 C HN 0.000 nan 8.230 nan 0.000 0.568