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 1a6v_1_M DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGAVT TSNYANWVQE KPDHLFTGLI DATA SEQUENCE GGTNNRAPGV PARFSGSLIG NKAALTITGA QTEDEAIYFc ALWYSNHWVF DATA SEQUENCE GGGTKLTVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.895 176.000 -0.174 0.000 1.003 1 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 A N 0.263 122.929 122.820 -0.257 0.000 2.532 2 A HA 0.677 4.997 4.320 0.001 0.000 0.296 2 A C -1.511 175.932 177.584 -0.234 0.000 1.058 2 A CA -0.488 51.312 52.037 -0.395 0.000 0.729 2 A CB 1.640 20.006 19.000 -1.057 0.000 1.285 2 A HN 0.116 nan 8.150 nan 0.000 0.396 3 V N 2.997 122.837 119.914 -0.122 0.000 2.284 3 V HA 0.305 4.425 4.120 0.001 0.000 0.274 3 V C 0.010 176.110 176.094 0.010 0.000 1.023 3 V CA -0.611 61.666 62.300 -0.039 0.000 0.808 3 V CB 1.080 32.890 31.823 -0.021 0.000 1.035 3 V HN 0.679 nan 8.190 nan 0.000 0.445 4 V N 4.217 124.155 119.914 0.041 0.000 2.479 4 V HA 0.245 4.366 4.120 0.001 0.000 0.281 4 V C 0.706 176.852 176.094 0.087 0.000 1.031 4 V CA 0.448 62.800 62.300 0.087 0.000 1.038 4 V CB 0.945 32.839 31.823 0.118 0.000 0.981 4 V HN 0.879 nan 8.190 nan 0.000 0.478 5 T N 6.201 120.805 114.554 0.083 0.000 2.807 5 T HA 0.556 4.906 4.350 0.001 0.000 0.279 5 T C -0.434 174.323 174.700 0.095 0.000 0.993 5 T CA -0.537 61.613 62.100 0.083 0.000 0.970 5 T CB 1.487 70.395 68.868 0.067 0.000 0.950 5 T HN 0.742 nan 8.240 nan 0.000 0.441 6 Q N 1.382 121.243 119.800 0.101 0.000 2.433 6 Q HA 0.431 4.771 4.340 0.001 0.000 0.279 6 Q C -0.911 175.148 176.000 0.098 0.000 1.105 6 Q CA -1.156 54.719 55.803 0.119 0.000 0.815 6 Q CB 1.962 30.782 28.738 0.137 0.000 1.403 6 Q HN 0.508 nan 8.270 nan 0.000 0.435 7 E N 0.512 120.772 120.200 0.100 0.000 2.465 7 E HA -0.025 4.325 4.350 0.001 0.000 0.260 7 E C 0.254 176.890 176.600 0.061 0.000 0.980 7 E CA 0.306 56.749 56.400 0.072 0.000 0.927 7 E CB 0.582 30.322 29.700 0.067 0.000 0.934 7 E HN 0.505 nan 8.360 nan 0.000 0.459 8 S N 1.693 117.421 115.700 0.047 0.000 2.359 8 S HA -0.132 4.338 4.470 0.001 0.000 0.222 8 S C 0.641 175.259 174.600 0.031 0.000 1.038 8 S CA 1.413 59.635 58.200 0.037 0.000 1.051 8 S CB 0.029 63.249 63.200 0.033 0.000 0.944 8 S HN 0.679 nan 8.310 nan 0.000 0.433 9 A N -0.372 122.467 122.820 0.031 0.000 2.566 9 A HA 0.820 5.140 4.320 0.001 0.000 0.292 9 A C -1.560 176.040 177.584 0.027 0.000 1.112 9 A CA -0.715 51.339 52.037 0.029 0.000 0.707 9 A CB 1.158 20.172 19.000 0.023 0.000 1.302 9 A HN 0.278 nan 8.150 nan 0.000 0.409 10 L N -0.078 121.160 121.223 0.025 0.000 2.518 10 L HA 0.763 5.103 4.340 0.001 0.000 0.257 10 L C -0.651 176.227 176.870 0.012 0.000 0.980 10 L CA -0.562 54.286 54.840 0.014 0.000 0.837 10 L CB 2.642 44.704 42.059 0.004 0.000 1.410 10 L HN 0.810 nan 8.230 nan 0.000 0.410 11 T N -0.386 114.169 114.554 0.002 0.000 3.186 11 T HA 0.427 4.777 4.350 0.001 0.000 0.320 11 T C -0.877 173.818 174.700 -0.008 0.000 0.955 11 T CA -0.211 61.890 62.100 0.002 0.000 1.030 11 T CB 1.389 70.261 68.868 0.006 0.000 1.013 11 T HN 0.727 nan 8.240 nan 0.000 0.454 12 T N 2.453 116.999 114.554 -0.014 0.000 2.922 12 T HA 0.851 5.202 4.350 0.001 0.000 0.281 12 T C -0.275 174.415 174.700 -0.018 0.000 1.005 12 T CA -0.157 61.928 62.100 -0.024 0.000 0.982 12 T CB 1.263 70.105 68.868 -0.044 0.000 1.158 12 T HN 1.008 nan 8.240 nan 0.000 0.566 13 S N 1.122 116.807 115.700 -0.024 0.000 2.570 13 S HA 0.708 5.178 4.470 0.001 0.000 0.286 13 S C -3.163 171.423 174.600 -0.024 0.000 1.099 13 S CA -1.562 56.627 58.200 -0.018 0.000 0.913 13 S CB 1.336 64.527 63.200 -0.015 0.000 1.085 13 S HN 0.506 nan 8.310 nan 0.000 0.480 14 P HA 0.214 nan 4.420 nan 0.000 0.260 14 P C 1.170 178.453 177.300 -0.028 0.000 1.172 14 P CA 1.897 64.986 63.100 -0.020 0.000 0.760 14 P CB -0.029 31.665 31.700 -0.011 0.000 0.773 15 G N 2.275 111.052 108.800 -0.038 0.000 2.299 15 G HA2 -0.255 3.706 3.960 0.001 0.000 0.237 15 G HA3 -0.255 3.706 3.960 0.001 0.000 0.237 15 G C 0.084 174.952 174.900 -0.052 0.000 1.027 15 G CA -0.290 44.784 45.100 -0.042 0.000 0.619 15 G HN 0.556 nan 8.290 nan 0.000 0.513 16 E N 1.700 121.868 120.200 -0.052 0.000 2.316 16 E HA 0.427 4.777 4.350 0.001 0.000 0.275 16 E C -0.048 176.502 176.600 -0.083 0.000 1.029 16 E CA 0.096 56.461 56.400 -0.058 0.000 0.871 16 E CB 0.645 30.316 29.700 -0.048 0.000 1.022 16 E HN 0.167 nan 8.360 nan 0.000 0.418 17 T N 2.405 116.906 114.554 -0.088 0.000 2.832 17 T HA 0.259 4.609 4.350 0.001 0.000 0.296 17 T C -0.533 174.098 174.700 -0.116 0.000 0.968 17 T CA -0.328 61.703 62.100 -0.115 0.000 1.107 17 T CB 0.901 69.707 68.868 -0.102 0.000 0.916 17 T HN 0.173 nan 8.240 nan 0.000 0.517 18 V N 3.594 123.416 119.914 -0.153 0.000 2.925 18 V HA 0.736 4.856 4.120 0.001 0.000 0.311 18 V C -0.783 175.201 176.094 -0.182 0.000 1.104 18 V CA -0.407 61.804 62.300 -0.147 0.000 0.954 18 V CB 2.738 34.473 31.823 -0.147 0.000 1.022 18 V HN 0.925 nan 8.190 nan 0.000 0.427 19 T N 6.944 121.412 114.554 -0.143 0.000 2.824 19 T HA 0.700 5.050 4.350 0.001 0.000 0.282 19 T C -1.080 173.548 174.700 -0.120 0.000 0.993 19 T CA -0.285 61.724 62.100 -0.152 0.000 0.967 19 T CB 1.309 70.114 68.868 -0.105 0.000 0.960 19 T HN 0.454 nan 8.240 nan 0.000 0.441 20 L N 3.143 124.267 121.223 -0.166 0.000 2.325 20 L HA 0.749 5.089 4.340 0.001 0.000 0.278 20 L C 0.785 177.720 176.870 0.108 0.000 1.023 20 L CA -0.362 54.451 54.840 -0.044 0.000 0.811 20 L CB 1.876 43.871 42.059 -0.107 0.000 1.249 20 L HN 0.858 nan 8.230 nan 0.000 0.431 21 T N -1.428 113.273 114.554 0.245 0.000 2.930 21 T HA 0.629 4.979 4.350 0.001 0.000 0.290 21 T C -0.876 174.042 174.700 0.363 0.000 1.052 21 T CA -0.743 61.543 62.100 0.310 0.000 1.017 21 T CB 1.674 70.641 68.868 0.165 0.000 1.137 21 T HN 0.655 nan 8.240 nan 0.000 0.511 22 c N 3.610 122.385 118.600 0.292 0.000 2.660 22 c HA 0.691 5.261 4.570 0.001 0.000 0.336 22 c C -0.136 174.024 174.090 0.117 0.000 1.058 22 c CA -0.696 55.717 56.329 0.139 0.000 1.368 22 c CB -0.713 41.776 42.510 -0.034 0.000 1.884 22 c HN 1.179 nan 8.230 nan 0.000 0.454 23 R N 3.492 124.054 120.500 0.103 0.000 2.604 23 R HA 0.763 5.104 4.340 0.001 0.000 0.287 23 R C -0.505 175.854 176.300 0.098 0.000 0.970 23 R CA -0.189 55.967 56.100 0.094 0.000 0.946 23 R CB 1.616 31.965 30.300 0.082 0.000 1.127 23 R HN 0.550 nan 8.270 nan 0.000 0.473 24 S N 0.756 116.522 115.700 0.109 0.000 2.462 24 S HA 0.072 4.542 4.470 0.001 0.000 0.294 24 S C 1.050 175.698 174.600 0.079 0.000 1.144 24 S CA -0.428 57.855 58.200 0.139 0.000 1.088 24 S CB 1.316 64.658 63.200 0.237 0.000 1.009 24 S HN 0.760 nan 8.310 nan 0.000 0.484 25 S N 2.704 118.428 115.700 0.041 0.000 2.507 25 S HA -0.081 4.389 4.470 0.001 0.000 0.235 25 S C 1.298 175.904 174.600 0.008 0.000 0.988 25 S CA 1.197 59.406 58.200 0.015 0.000 0.944 25 S CB -0.722 62.471 63.200 -0.013 0.000 0.762 25 S HN 0.924 nan 8.310 nan 0.000 0.526 26 T N -2.326 112.240 114.554 0.020 0.000 3.215 26 T HA 0.595 4.945 4.350 0.001 0.000 0.271 26 T C 0.736 175.463 174.700 0.045 0.000 1.012 26 T CA 0.185 62.297 62.100 0.021 0.000 0.899 26 T CB -0.097 68.769 68.868 -0.003 0.000 1.089 26 T HN 1.210 nan 8.240 nan 0.000 0.552 27 G N 0.768 109.599 108.800 0.051 0.000 2.408 27 G HA2 0.406 4.366 3.960 0.001 0.000 0.682 27 G HA3 0.406 4.366 3.960 0.001 0.000 0.682 27 G C -0.305 174.630 174.900 0.058 0.000 1.303 27 G CA -0.520 44.608 45.100 0.047 0.000 0.966 27 G HN 0.968 nan 8.290 nan 0.000 0.560 28 A N -0.675 122.171 122.820 0.044 0.000 2.511 28 A HA 0.561 4.881 4.320 0.001 0.000 0.242 28 A C 0.974 178.581 177.584 0.037 0.000 1.069 28 A CA 0.533 52.595 52.037 0.041 0.000 0.763 28 A CB 0.275 19.292 19.000 0.028 0.000 1.001 28 A HN 1.909 nan 8.150 nan 0.000 0.498 29 V N 2.930 122.868 119.914 0.039 0.000 2.637 29 V HA 0.450 4.570 4.120 0.001 0.000 0.296 29 V C 1.029 177.121 176.094 -0.003 0.000 1.046 29 V CA 0.717 63.027 62.300 0.018 0.000 1.066 29 V CB 0.675 32.522 31.823 0.040 0.000 0.968 29 V HN 1.204 nan 8.190 nan 0.000 0.483 30 T N -0.585 113.945 114.554 -0.039 0.000 2.838 30 T HA 0.294 4.645 4.350 0.001 0.000 0.292 30 T C 1.048 175.684 174.700 -0.107 0.000 1.113 30 T CA 0.100 62.168 62.100 -0.054 0.000 1.008 30 T CB 1.514 70.354 68.868 -0.047 0.000 1.259 30 T HN 0.725 nan 8.240 nan 0.000 0.520 31 T N -1.039 113.429 114.554 -0.143 0.000 2.946 31 T HA -0.073 4.278 4.350 0.001 0.000 0.271 31 T C 1.880 176.282 174.700 -0.497 0.000 1.104 31 T CA 1.389 63.327 62.100 -0.270 0.000 1.114 31 T CB -0.838 67.900 68.868 -0.215 0.000 0.867 31 T HN 0.485 nan 8.240 nan 0.000 0.513 32 S N 1.998 117.516 115.700 -0.304 0.000 2.507 32 S HA 0.014 4.485 4.470 0.001 0.000 0.235 32 S C 1.579 176.175 174.600 -0.006 0.000 0.988 32 S CA 0.815 58.909 58.200 -0.176 0.000 0.944 32 S CB -0.424 62.752 63.200 -0.041 0.000 0.762 32 S HN 0.744 nan 8.310 nan 0.000 0.526 33 N N -0.203 118.430 118.700 -0.112 0.000 2.325 33 N HA 0.149 4.889 4.740 0.001 0.000 0.182 33 N C -0.721 174.870 175.510 0.134 0.000 1.088 33 N CA -0.133 52.879 53.050 -0.063 0.000 0.879 33 N CB -0.054 38.316 38.487 -0.196 0.000 0.983 33 N HN 0.232 nan 8.380 nan 0.000 0.471 34 Y N 0.352 120.665 120.300 0.021 0.000 2.967 34 Y HA -0.298 4.252 4.550 0.000 0.000 0.208 34 Y C 0.550 176.553 175.900 0.173 0.000 1.214 34 Y CA -0.234 57.918 58.100 0.086 0.000 0.915 34 Y CB -2.269 36.225 38.460 0.058 0.000 1.218 34 Y HN 0.075 nan 8.280 nan 0.000 0.472 35 A N 1.362 124.293 122.820 0.184 0.000 2.567 35 A HA 0.151 4.471 4.320 0.001 0.000 0.240 35 A C 0.598 178.279 177.584 0.161 0.000 1.053 35 A CA 0.100 52.221 52.037 0.139 0.000 0.755 35 A CB 0.127 19.186 19.000 0.098 0.000 0.978 35 A HN 0.625 nan 8.150 nan 0.000 0.507 36 N N 0.950 119.672 118.700 0.036 0.000 2.319 36 N HA 0.510 5.251 4.740 0.001 0.000 0.305 36 N C -1.673 173.734 175.510 -0.172 0.000 1.103 36 N CA -0.130 52.931 53.050 0.019 0.000 0.815 36 N CB 1.508 39.952 38.487 -0.072 0.000 1.288 36 N HN 0.719 nan 8.380 nan 0.000 0.493 37 W N 1.149 122.543 121.300 0.156 0.000 2.683 37 W HA 0.523 5.183 4.660 0.000 0.000 0.329 37 W C -0.696 175.952 176.519 0.215 0.000 1.037 37 W CA -0.562 56.913 57.345 0.217 0.000 1.232 37 W CB 1.403 30.992 29.460 0.214 0.000 1.390 37 W HN -0.034 nan 8.180 nan 0.000 0.465 38 V N 2.900 123.114 119.914 0.501 0.000 2.789 38 V HA 0.410 4.531 4.120 0.001 0.000 0.311 38 V C -0.496 175.857 176.094 0.431 0.000 1.073 38 V CA -1.151 61.398 62.300 0.415 0.000 0.921 38 V CB 1.861 33.916 31.823 0.388 0.000 1.009 38 V HN 0.517 nan 8.190 nan 0.000 0.426 39 Q N 2.477 122.410 119.800 0.222 0.000 2.274 39 Q HA 0.519 4.860 4.340 0.001 0.000 0.260 39 Q C -0.804 175.101 176.000 -0.158 0.000 0.974 39 Q CA -0.507 55.232 55.803 -0.106 0.000 0.876 39 Q CB 1.905 30.496 28.738 -0.244 0.000 1.297 39 Q HN 0.846 nan 8.270 nan 0.000 0.446 40 E N 3.721 123.699 120.200 -0.369 0.000 2.141 40 E HA 0.248 4.598 4.350 0.001 0.000 0.259 40 E C -1.165 175.184 176.600 -0.418 0.000 0.883 40 E CA -0.684 55.313 56.400 -0.670 0.000 0.744 40 E CB 0.762 30.044 29.700 -0.696 0.000 1.150 40 E HN 0.318 nan 8.360 nan 0.000 0.420 41 K N 3.981 124.176 120.400 -0.342 0.000 2.118 41 K HA 0.402 4.723 4.320 0.001 0.000 0.254 41 K C -2.525 173.964 176.600 -0.185 0.000 0.961 41 K CA -2.575 53.583 56.287 -0.215 0.000 0.876 41 K CB 0.939 33.349 32.500 -0.150 0.000 1.077 41 K HN 0.409 nan 8.250 nan 0.000 0.440 42 P HA -0.182 nan 4.420 nan 0.000 0.255 42 P C -0.964 176.241 177.300 -0.157 0.000 1.123 42 P CA 1.132 64.158 63.100 -0.124 0.000 0.766 42 P CB -0.075 31.573 31.700 -0.088 0.000 0.705 43 D N 1.919 122.192 120.400 -0.213 0.000 2.800 43 D HA -0.157 4.483 4.640 0.001 0.000 0.248 43 D C -0.302 175.717 176.300 -0.469 0.000 1.091 43 D CA 1.108 54.878 54.000 -0.384 0.000 0.746 43 D CB -2.179 38.450 40.800 -0.285 0.000 1.062 43 D HN 0.771 nan 8.370 nan 0.000 0.431 44 H N -2.619 116.394 119.070 -0.095 0.000 2.252 44 H HA -0.120 4.437 4.556 0.001 0.000 0.314 44 H C -0.638 174.643 175.328 -0.078 0.000 0.918 44 H CA 0.210 56.182 56.048 -0.126 0.000 1.042 44 H CB -1.113 28.685 29.762 0.059 0.000 1.604 44 H HN 0.187 nan 8.280 nan 0.000 0.331 45 L N 2.893 124.053 121.223 -0.106 0.000 2.301 45 L HA 0.432 4.772 4.340 0.001 0.000 0.278 45 L C -0.484 176.305 176.870 -0.135 0.000 1.022 45 L CA -0.373 54.438 54.840 -0.047 0.000 0.854 45 L CB 0.249 42.269 42.059 -0.065 0.000 1.226 45 L HN 0.455 nan 8.230 nan 0.000 0.429 46 F N 1.667 121.622 119.950 0.007 0.000 2.420 46 F HA 0.613 5.141 4.527 0.001 0.000 0.342 46 F C 0.746 176.536 175.800 -0.017 0.000 1.113 46 F CA -0.195 57.801 58.000 -0.006 0.000 1.059 46 F CB 1.831 40.813 39.000 -0.030 0.000 1.128 46 F HN 0.290 nan 8.300 nan 0.000 0.475 47 T N 1.926 116.582 114.554 0.170 0.000 2.876 47 T HA 0.594 4.944 4.350 0.001 0.000 0.289 47 T C -0.037 174.725 174.700 0.104 0.000 1.014 47 T CA -0.899 61.252 62.100 0.085 0.000 0.986 47 T CB 1.726 70.595 68.868 0.001 0.000 1.021 47 T HN 0.766 nan 8.240 nan 0.000 0.458 48 G N 1.204 110.045 108.800 0.068 0.000 2.332 48 G HA2 0.557 4.517 3.960 0.001 0.000 0.310 48 G HA3 0.557 4.517 3.960 0.001 0.000 0.310 48 G C 0.376 175.312 174.900 0.061 0.000 1.123 48 G CA -0.582 44.565 45.100 0.079 0.000 0.873 48 G HN 0.717 nan 8.290 nan 0.000 0.460 49 L N 1.799 123.087 121.223 0.108 0.000 2.435 49 L HA 0.475 4.815 4.340 0.001 0.000 0.195 49 L C 0.434 177.375 176.870 0.118 0.000 1.072 49 L CA 0.412 55.287 54.840 0.059 0.000 0.833 49 L CB 0.119 42.188 42.059 0.017 0.000 1.081 49 L HN 0.341 nan 8.230 nan 0.000 0.485 50 I N -0.810 119.893 120.570 0.221 0.000 2.769 50 I HA 0.611 4.781 4.170 0.001 0.000 0.298 50 I C -0.463 175.799 176.117 0.243 0.000 1.128 50 I CA -0.475 60.967 61.300 0.236 0.000 1.031 50 I CB 2.397 40.574 38.000 0.295 0.000 1.235 50 I HN -0.044 nan 8.210 nan 0.000 0.423 51 G N 1.709 110.621 108.800 0.187 0.000 2.672 51 G HA2 0.521 4.482 3.960 0.001 0.000 0.292 51 G HA3 0.521 4.482 3.960 0.001 0.000 0.292 51 G C 0.160 175.172 174.900 0.186 0.000 1.375 51 G CA -0.321 44.880 45.100 0.168 0.000 0.890 51 G HN 1.072 nan 8.290 nan 0.000 0.476 52 G N -0.409 108.533 108.800 0.236 0.000 2.341 52 G HA2 0.028 3.988 3.960 0.001 0.000 0.292 52 G HA3 0.028 3.988 3.960 0.001 0.000 0.292 52 G C 1.102 176.081 174.900 0.132 0.000 1.021 52 G CA 1.459 46.700 45.100 0.235 0.000 0.905 52 G HN 2.091 nan 8.290 nan 0.000 0.508 53 T N -2.018 112.630 114.554 0.157 0.000 12.493 53 T HA -0.381 3.970 4.350 0.001 0.000 0.412 53 T C 1.261 176.071 174.700 0.184 0.000 1.492 53 T CA 2.485 64.680 62.100 0.158 0.000 2.445 53 T CB -1.360 67.549 68.868 0.069 0.000 2.784 53 T HN 2.014 nan 8.240 nan 0.000 0.755 54 N N 0.664 119.444 118.700 0.133 0.000 2.217 54 N HA 0.168 4.908 4.740 0.001 0.000 0.239 54 N C -1.050 174.518 175.510 0.097 0.000 1.330 54 N CA -0.435 52.681 53.050 0.111 0.000 0.838 54 N CB 0.055 38.586 38.487 0.073 0.000 1.287 54 N HN 0.365 nan 8.380 nan 0.000 0.498 55 N N 1.425 120.189 118.700 0.108 0.000 2.420 55 N HA 0.100 4.840 4.740 0.001 0.000 0.249 55 N C -0.525 175.040 175.510 0.091 0.000 1.033 55 N CA -0.193 52.910 53.050 0.088 0.000 0.944 55 N CB 1.556 40.094 38.487 0.085 0.000 1.113 55 N HN 0.271 nan 8.380 nan 0.000 0.502 56 R N 1.216 121.762 120.500 0.077 0.000 2.491 56 R HA 0.284 4.625 4.340 0.001 0.000 0.283 56 R C -0.171 176.163 176.300 0.056 0.000 1.072 56 R CA -0.363 55.781 56.100 0.073 0.000 1.048 56 R CB 0.541 30.883 30.300 0.070 0.000 0.983 56 R HN 0.532 nan 8.270 nan 0.000 0.450 57 A N 6.378 129.228 122.820 0.049 0.000 2.328 57 A HA 0.391 4.712 4.320 0.001 0.000 0.284 57 A C -2.175 175.423 177.584 0.023 0.000 1.160 57 A CA -1.653 50.404 52.037 0.033 0.000 0.818 57 A CB 0.395 19.412 19.000 0.028 0.000 1.087 57 A HN 0.523 nan 8.150 nan 0.000 0.504 58 P HA 0.318 nan 4.420 nan 0.000 0.267 58 P C 1.060 178.367 177.300 0.011 0.000 1.200 58 P CA 1.427 64.538 63.100 0.018 0.000 0.772 58 P CB 0.755 32.465 31.700 0.016 0.000 0.855 59 G N 0.499 109.307 108.800 0.013 0.000 2.234 59 G HA2 -0.210 3.751 3.960 0.001 0.000 0.235 59 G HA3 -0.210 3.751 3.960 0.001 0.000 0.235 59 G C -0.045 174.858 174.900 0.005 0.000 0.997 59 G CA -0.031 45.074 45.100 0.009 0.000 0.623 59 G HN 0.559 nan 8.290 nan 0.000 0.514 60 V N 3.532 123.445 119.914 -0.001 0.000 2.488 60 V HA 0.429 4.549 4.120 0.001 0.000 0.277 60 V C -1.316 174.817 176.094 0.065 0.000 1.046 60 V CA -1.205 61.083 62.300 -0.020 0.000 0.986 60 V CB 0.993 32.774 31.823 -0.071 0.000 0.989 60 V HN 0.268 nan 8.190 nan 0.000 0.475 61 P HA 0.091 nan 4.420 nan 0.000 0.262 61 P C 0.735 178.164 177.300 0.214 0.000 1.199 61 P CA 0.010 63.205 63.100 0.160 0.000 0.763 61 P CB 0.769 32.583 31.700 0.191 0.000 0.790 62 A N 4.688 127.584 122.820 0.126 0.000 2.277 62 A HA -0.252 4.068 4.320 0.001 0.000 0.220 62 A C 1.945 179.577 177.584 0.079 0.000 1.181 62 A CA 1.644 53.740 52.037 0.098 0.000 0.678 62 A CB -0.966 18.065 19.000 0.052 0.000 0.795 62 A HN 0.692 nan 8.150 nan 0.000 0.489 63 R N -1.820 118.724 120.500 0.073 0.000 2.339 63 R HA 0.102 4.443 4.340 0.001 0.000 0.199 63 R C -0.770 175.379 176.300 -0.253 0.000 1.018 63 R CA 0.331 56.379 56.100 -0.087 0.000 1.036 63 R CB -0.358 29.871 30.300 -0.120 0.000 0.899 63 R HN 0.315 nan 8.270 nan 0.000 0.473 64 F N 1.331 121.253 119.950 -0.047 0.000 2.444 64 F HA 0.394 4.921 4.527 0.001 0.000 0.342 64 F C -0.086 175.674 175.800 -0.067 0.000 1.121 64 F CA -0.600 57.356 58.000 -0.072 0.000 0.997 64 F CB 2.059 41.036 39.000 -0.038 0.000 1.130 64 F HN 0.085 nan 8.300 nan 0.000 0.454 65 S N 1.430 117.149 115.700 0.032 0.000 2.533 65 S HA 0.857 5.327 4.470 0.001 0.000 0.271 65 S C -0.750 173.813 174.600 -0.062 0.000 1.143 65 S CA -0.863 57.339 58.200 0.002 0.000 0.891 65 S CB 1.513 64.704 63.200 -0.014 0.000 1.105 65 S HN 0.903 nan 8.310 nan 0.000 0.468 66 G N 0.724 109.514 108.800 -0.016 0.000 2.441 66 G HA2 0.800 4.761 3.960 0.001 0.000 0.334 66 G HA3 0.800 4.761 3.960 0.001 0.000 0.334 66 G C -0.452 174.474 174.900 0.042 0.000 1.161 66 G CA -0.343 44.759 45.100 0.003 0.000 0.935 66 G HN 1.844 nan 8.290 nan 0.000 0.488 67 S N -0.488 115.256 115.700 0.073 0.000 2.656 67 S HA 0.535 5.005 4.470 0.001 0.000 0.265 67 S C -1.524 173.133 174.600 0.095 0.000 1.132 67 S CA -0.953 57.285 58.200 0.063 0.000 0.819 67 S CB 0.985 64.199 63.200 0.023 0.000 1.119 67 S HN 0.587 nan 8.310 nan 0.000 0.476 68 L N 1.455 122.718 121.223 0.066 0.000 2.294 68 L HA 0.551 4.892 4.340 0.001 0.000 0.283 68 L C -1.117 175.781 176.870 0.046 0.000 1.015 68 L CA -0.528 54.352 54.840 0.066 0.000 0.831 68 L CB 1.120 43.206 42.059 0.046 0.000 1.217 68 L HN 0.650 nan 8.230 nan 0.000 0.420 69 I N 3.365 123.967 120.570 0.054 0.000 2.371 69 I HA 0.338 4.508 4.170 0.001 0.000 0.282 69 I C 1.125 177.266 176.117 0.041 0.000 1.031 69 I CA -0.005 61.318 61.300 0.038 0.000 1.180 69 I CB 1.245 39.265 38.000 0.033 0.000 1.336 69 I HN 0.895 nan 8.210 nan 0.000 0.467 70 G N 6.178 114.996 108.800 0.030 0.000 2.677 70 G HA2 -0.415 3.546 3.960 0.001 0.000 0.321 70 G HA3 -0.415 3.546 3.960 0.001 0.000 0.321 70 G C 0.785 175.704 174.900 0.032 0.000 1.181 70 G CA 0.803 45.919 45.100 0.027 0.000 0.965 70 G HN 0.774 nan 8.290 nan 0.000 0.548 71 N N 1.655 120.378 118.700 0.038 0.000 2.280 71 N HA 0.186 4.926 4.740 0.001 0.000 0.192 71 N C 0.427 175.971 175.510 0.057 0.000 1.109 71 N CA 0.818 53.893 53.050 0.041 0.000 0.855 71 N CB 0.352 38.861 38.487 0.037 0.000 0.974 71 N HN 0.739 nan 8.380 nan 0.000 0.482 72 K N -0.138 120.304 120.400 0.070 0.000 2.340 72 K HA 0.716 5.036 4.320 0.001 0.000 0.244 72 K C -0.968 175.709 176.600 0.129 0.000 0.973 72 K CA -0.951 55.396 56.287 0.100 0.000 0.828 72 K CB 2.236 34.803 32.500 0.112 0.000 1.226 72 K HN 0.080 nan 8.250 nan 0.000 0.437 73 A N 0.958 123.886 122.820 0.180 0.000 2.327 73 A HA 0.743 5.063 4.320 0.001 0.000 0.283 73 A C -0.791 177.049 177.584 0.427 0.000 1.127 73 A CA -0.317 51.889 52.037 0.281 0.000 0.810 73 A CB 0.594 19.750 19.000 0.260 0.000 1.066 73 A HN 0.683 nan 8.150 nan 0.000 0.492 74 A N 1.488 124.532 122.820 0.373 0.000 2.515 74 A HA 0.651 4.971 4.320 0.001 0.000 0.298 74 A C -1.283 176.184 177.584 -0.195 0.000 1.059 74 A CA -0.480 51.656 52.037 0.164 0.000 0.698 74 A CB 1.360 20.394 19.000 0.056 0.000 1.289 74 A HN 1.865 nan 8.150 nan 0.000 0.404 75 L N 1.335 122.146 121.223 -0.687 0.000 2.319 75 L HA 0.753 5.094 4.340 0.001 0.000 0.281 75 L C -0.594 175.970 176.870 -0.509 0.000 1.005 75 L CA 0.137 54.418 54.840 -0.932 0.000 0.828 75 L CB 1.150 42.108 42.059 -1.835 0.000 1.227 75 L HN 0.534 nan 8.230 nan 0.000 0.415 76 T N 6.645 120.990 114.554 -0.348 0.000 2.824 76 T HA 0.612 4.962 4.350 0.001 0.000 0.280 76 T C 0.108 174.582 174.700 -0.376 0.000 0.995 76 T CA 0.038 61.962 62.100 -0.293 0.000 1.009 76 T CB 0.895 69.647 68.868 -0.194 0.000 0.955 76 T HN 0.515 nan 8.240 nan 0.000 0.452 77 I N 3.099 123.413 120.570 -0.427 0.000 2.503 77 I HA 0.183 4.354 4.170 0.001 0.000 0.277 77 I C 0.512 176.408 176.117 -0.368 0.000 1.078 77 I CA -0.511 60.441 61.300 -0.579 0.000 1.184 77 I CB 0.857 38.471 38.000 -0.644 0.000 1.353 77 I HN 0.545 nan 8.210 nan 0.000 0.490 78 T N 4.428 118.797 114.554 -0.309 0.000 4.219 78 T HA 0.311 4.661 4.350 0.001 0.000 0.263 78 T C 0.997 175.592 174.700 -0.175 0.000 1.217 78 T CA 0.139 62.121 62.100 -0.197 0.000 1.145 78 T CB -0.266 68.510 68.868 -0.153 0.000 1.298 78 T HN 0.982 nan 8.240 nan 0.000 0.999 79 G N 1.256 109.956 108.800 -0.167 0.000 2.330 79 G HA2 0.111 4.071 3.960 0.001 0.000 0.125 79 G HA3 0.111 4.071 3.960 0.001 0.000 0.125 79 G C 0.167 174.993 174.900 -0.124 0.000 1.060 79 G CA -0.607 44.419 45.100 -0.124 0.000 0.743 79 G HN 0.917 nan 8.290 nan 0.000 0.480 80 A N -0.055 122.678 122.820 -0.145 0.000 2.550 80 A HA 0.453 4.773 4.320 0.001 0.000 0.263 80 A C 0.707 178.265 177.584 -0.043 0.000 1.065 80 A CA 1.139 53.110 52.037 -0.110 0.000 0.786 80 A CB 0.332 19.263 19.000 -0.115 0.000 0.985 80 A HN 0.803 nan 8.150 nan 0.000 0.518 81 Q N 1.267 121.063 119.800 -0.006 0.000 2.193 81 Q HA 0.455 4.795 4.340 0.001 0.000 0.246 81 Q C 1.426 177.449 176.000 0.038 0.000 0.959 81 Q CA 0.501 56.313 55.803 0.016 0.000 0.904 81 Q CB 1.170 29.924 28.738 0.028 0.000 1.238 81 Q HN 0.812 nan 8.270 nan 0.000 0.469 82 T N -1.693 112.879 114.554 0.030 0.000 3.077 82 T HA -0.127 4.224 4.350 0.001 0.000 0.269 82 T C 1.047 175.773 174.700 0.044 0.000 1.146 82 T CA 1.435 63.555 62.100 0.033 0.000 1.091 82 T CB 0.014 68.894 68.868 0.019 0.000 0.892 82 T HN 0.731 nan 8.240 nan 0.000 0.533 83 E N 0.938 121.172 120.200 0.056 0.000 2.190 83 E HA -0.102 4.249 4.350 0.001 0.000 0.191 83 E C 1.010 177.677 176.600 0.112 0.000 0.978 83 E CA 0.652 57.091 56.400 0.066 0.000 0.839 83 E CB -0.067 29.672 29.700 0.066 0.000 0.787 83 E HN 0.356 nan 8.360 nan 0.000 0.473 84 D N 1.529 122.023 120.400 0.157 0.000 2.363 84 D HA -0.054 4.586 4.640 0.001 0.000 0.226 84 D C -0.048 176.438 176.300 0.309 0.000 1.020 84 D CA 0.361 54.534 54.000 0.289 0.000 0.892 84 D CB -0.093 40.859 40.800 0.254 0.000 0.900 84 D HN 0.346 nan 8.370 nan 0.000 0.531 85 E N 0.567 120.871 120.200 0.173 0.000 2.257 85 E HA 0.383 4.733 4.350 0.001 0.000 0.278 85 E C -0.513 176.122 176.600 0.059 0.000 1.049 85 E CA -0.342 56.136 56.400 0.130 0.000 0.876 85 E CB 0.518 30.258 29.700 0.066 0.000 1.035 85 E HN 0.072 nan 8.360 nan 0.000 0.419 86 A N 4.143 126.991 122.820 0.048 0.000 2.375 86 A HA 0.321 4.641 4.320 0.001 0.000 0.299 86 A C -1.459 176.043 177.584 -0.136 0.000 1.044 86 A CA -0.859 51.099 52.037 -0.131 0.000 0.585 86 A CB 0.323 19.114 19.000 -0.349 0.000 1.438 86 A HN 0.560 nan 8.150 nan 0.000 0.574 87 I N 0.376 120.788 120.570 -0.265 0.000 2.385 87 I HA 0.495 4.666 4.170 0.001 0.000 0.294 87 I C -1.329 174.556 176.117 -0.386 0.000 0.988 87 I CA -0.312 60.833 61.300 -0.258 0.000 1.265 87 I CB 1.115 38.941 38.000 -0.290 0.000 1.388 87 I HN 0.530 nan 8.210 nan 0.000 0.480 88 Y N 5.480 125.691 120.300 -0.147 0.000 2.326 88 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 88 Y C -0.646 175.268 175.900 0.023 0.000 0.962 88 Y CA -0.585 57.566 58.100 0.085 0.000 1.167 88 Y CB 1.268 39.872 38.460 0.241 0.000 1.148 88 Y HN 0.296 nan 8.280 nan 0.000 0.463 89 F N 2.872 123.068 119.950 0.410 0.000 2.436 89 F HA 0.562 5.089 4.527 0.001 0.000 0.340 89 F C 0.338 176.244 175.800 0.176 0.000 1.113 89 F CA -1.134 57.051 58.000 0.309 0.000 1.022 89 F CB 0.968 40.166 39.000 0.330 0.000 1.128 89 F HN 0.512 nan 8.300 nan 0.000 0.466 90 c N 1.373 120.014 118.600 0.068 0.000 2.397 90 c HA 0.982 5.552 4.570 0.001 0.000 0.343 90 c C -0.181 173.824 174.090 -0.142 0.000 1.188 90 c CA -0.781 55.248 56.329 -0.501 0.000 1.992 90 c CB 0.536 42.330 42.510 -1.192 0.000 2.358 90 c HN 1.052 nan 8.230 nan 0.000 0.518 91 A N 3.142 125.805 122.820 -0.261 0.000 2.359 91 A HA 0.803 5.124 4.320 0.001 0.000 0.303 91 A C -1.017 176.586 177.584 0.031 0.000 1.066 91 A CA -0.483 51.378 52.037 -0.294 0.000 0.730 91 A CB 0.691 19.341 19.000 -0.584 0.000 1.211 91 A HN 0.999 nan 8.150 nan 0.000 0.439 92 L N 2.389 123.689 121.223 0.129 0.000 2.365 92 L HA 0.453 4.793 4.340 0.001 0.000 0.273 92 L C -0.506 176.257 176.870 -0.179 0.000 1.000 92 L CA -0.550 54.307 54.840 0.028 0.000 0.819 92 L CB 1.915 43.918 42.059 -0.092 0.000 1.284 92 L HN 0.856 nan 8.230 nan 0.000 0.418 93 W N 3.585 124.438 121.300 -0.745 0.000 2.322 93 W HA 0.255 4.915 4.660 0.000 0.000 0.307 93 W C -1.360 174.689 176.519 -0.783 0.000 1.220 93 W CA -0.315 56.410 57.345 -1.032 0.000 1.210 93 W CB 0.943 29.672 29.460 -1.217 0.000 1.223 93 W HN 0.476 nan 8.180 nan 0.000 0.511 94 Y N 5.396 125.221 120.300 -0.792 0.000 2.602 94 Y HA 0.074 4.625 4.550 0.001 0.000 0.373 94 Y C 1.355 176.764 175.900 -0.818 0.000 0.960 94 Y CA 0.244 57.996 58.100 -0.580 0.000 1.281 94 Y CB 0.142 38.479 38.460 -0.204 0.000 1.308 94 Y HN 0.611 nan 8.280 nan 0.000 0.595 95 S N 1.168 116.290 115.700 -0.963 0.000 2.829 95 S HA -0.367 4.104 4.470 0.001 0.000 0.267 95 S C 0.628 174.821 174.600 -0.678 0.000 1.293 95 S CA 2.633 60.455 58.200 -0.631 0.000 1.375 95 S CB -1.423 61.596 63.200 -0.302 0.000 1.700 95 S HN 1.017 nan 8.310 nan 0.000 0.668 96 N N -0.942 117.111 118.700 -1.079 0.000 1.856 96 N HA 0.210 4.951 4.740 0.001 0.000 0.223 96 N C -0.280 174.837 175.510 -0.656 0.000 1.438 96 N CA -0.076 52.577 53.050 -0.662 0.000 0.693 96 N CB 0.135 38.415 38.487 -0.345 0.000 1.051 96 N HN 0.904 nan 8.380 nan 0.000 0.563 97 H N -2.985 115.332 119.070 -1.255 0.000 2.950 97 H HA 0.345 4.901 4.556 0.001 0.000 0.307 97 H C -2.020 173.025 175.328 -0.472 0.000 1.403 97 H CA -1.346 54.381 56.048 -0.534 0.000 1.145 97 H CB 0.583 30.245 29.762 -0.166 0.000 1.844 97 H HN 0.004 nan 8.280 nan 0.000 0.515 98 W N 1.684 123.090 121.300 0.178 0.000 2.520 98 W HA 0.557 5.217 4.660 0.000 0.000 0.323 98 W C -0.959 175.431 176.519 -0.216 0.000 1.062 98 W CA -0.751 56.612 57.345 0.030 0.000 1.215 98 W CB 2.212 31.665 29.460 -0.011 0.000 1.340 98 W HN 0.394 nan 8.180 nan 0.000 0.516 99 V N 3.896 123.850 119.914 0.067 0.000 2.588 99 V HA 0.445 4.565 4.120 0.001 0.000 0.304 99 V C -0.732 175.343 176.094 -0.032 0.000 1.042 99 V CA -1.176 61.127 62.300 0.004 0.000 0.877 99 V CB 1.066 32.877 31.823 -0.020 0.000 0.996 99 V HN 0.274 nan 8.190 nan 0.000 0.425 100 F N 1.782 121.789 119.950 0.095 0.000 2.425 100 F HA 0.753 5.281 4.527 0.001 0.000 0.331 100 F C 1.112 176.985 175.800 0.123 0.000 1.085 100 F CA -0.224 57.833 58.000 0.095 0.000 1.028 100 F CB 1.620 40.630 39.000 0.016 0.000 1.177 100 F HN 0.623 nan 8.300 nan 0.000 0.487 101 G N 0.349 109.356 108.800 0.346 0.000 2.562 101 G HA2 0.383 4.343 3.960 0.001 0.000 0.275 101 G HA3 0.383 4.343 3.960 0.001 0.000 0.275 101 G C 0.982 176.108 174.900 0.378 0.000 1.196 101 G CA -0.339 44.920 45.100 0.266 0.000 0.908 101 G HN 0.929 nan 8.290 nan 0.000 0.524 102 G N -1.077 107.875 108.800 0.253 0.000 2.586 102 G HA2 0.431 4.391 3.960 0.001 0.000 0.215 102 G HA3 0.431 4.391 3.960 0.001 0.000 0.215 102 G C 1.063 176.071 174.900 0.179 0.000 1.128 102 G CA 1.019 46.266 45.100 0.245 0.000 0.774 102 G HN 1.998 nan 8.290 nan 0.000 0.543 103 G N -1.956 106.864 108.800 0.032 0.000 2.712 103 G HA2 0.108 4.068 3.960 0.001 0.000 0.686 103 G HA3 0.108 4.068 3.960 0.001 0.000 0.686 103 G C -0.508 174.296 174.900 -0.161 0.000 1.321 103 G CA -0.354 44.488 45.100 -0.429 0.000 0.813 103 G HN 0.671 nan 8.290 nan 0.000 0.599 104 T N 2.341 116.833 114.554 -0.104 0.000 2.815 104 T HA 0.511 4.861 4.350 0.001 0.000 0.289 104 T C 0.234 174.962 174.700 0.047 0.000 1.000 104 T CA -0.698 61.421 62.100 0.031 0.000 0.958 104 T CB 1.227 70.174 68.868 0.132 0.000 0.944 104 T HN 0.635 nan 8.240 nan 0.000 0.442 105 K N 2.657 123.070 120.400 0.022 0.000 2.312 105 K HA 0.428 4.748 4.320 0.001 0.000 0.287 105 K C -0.602 176.045 176.600 0.078 0.000 1.062 105 K CA -0.691 55.617 56.287 0.034 0.000 0.934 105 K CB 0.810 33.318 32.500 0.013 0.000 1.027 105 K HN 0.317 nan 8.250 nan 0.000 0.478 106 L N 2.667 123.968 121.223 0.131 0.000 2.305 106 L HA 0.282 4.622 4.340 0.001 0.000 0.284 106 L C -0.809 176.113 176.870 0.087 0.000 1.013 106 L CA 0.087 54.996 54.840 0.114 0.000 0.819 106 L CB 1.854 43.997 42.059 0.141 0.000 1.227 106 L HN 0.466 nan 8.230 nan 0.000 0.417 107 T N 4.814 119.398 114.554 0.049 0.000 2.743 107 T HA 0.398 4.749 4.350 0.001 0.000 0.292 107 T C -0.271 174.445 174.700 0.027 0.000 0.972 107 T CA -0.289 61.832 62.100 0.034 0.000 0.967 107 T CB 0.952 69.832 68.868 0.020 0.000 0.926 107 T HN 0.343 nan 8.240 nan 0.000 0.459 108 V N 6.144 126.076 119.914 0.030 0.000 2.247 108 V HA 0.236 4.356 4.120 0.001 0.000 0.262 108 V C 0.983 177.084 176.094 0.012 0.000 1.096 108 V CA -0.655 61.657 62.300 0.019 0.000 0.895 108 V CB -0.354 31.486 31.823 0.028 0.000 1.141 108 V HN 0.821 nan 8.190 nan 0.000 0.478 109 L N 0.000 121.227 121.223 0.006 0.000 2.949 109 L HA 0.000 4.340 4.340 0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.059 42.059 0.000 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502