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 1yyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNWETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTIRA DATA SEQUENCE YNQKYG 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 A HA 0.000 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N -0.513 119.904 120.400 0.027 0.000 2.333 2 D HA -0.031 4.629 4.640 0.033 0.000 0.208 2 D C 1.473 177.809 176.300 0.061 0.000 0.984 2 D CA 1.535 55.556 54.000 0.036 0.000 0.873 2 D CB 0.553 41.370 40.800 0.028 0.000 0.935 2 D HN 0.339 8.723 8.370 0.024 0.000 0.521 3 L N -1.154 120.109 121.223 0.066 0.000 2.130 3 L HA -0.113 4.318 4.340 0.152 0.000 0.200 3 L C 1.456 178.402 176.870 0.126 0.000 1.075 3 L CA 2.999 57.908 54.840 0.116 0.000 0.768 3 L CB -0.495 41.621 42.059 0.095 0.000 0.933 3 L HN -0.393 7.819 8.230 0.046 0.046 0.451 4 E N -1.334 118.882 120.200 0.027 0.000 2.204 4 E HA -0.289 3.969 4.350 -0.153 0.000 0.194 4 E C 1.920 178.560 176.600 0.067 0.000 0.989 4 E CA 2.794 59.176 56.400 -0.030 0.000 0.824 4 E CB -1.240 28.427 29.700 -0.056 0.000 0.756 4 E HN 0.481 8.851 8.360 0.016 0.000 0.477 5 D N -0.338 120.107 120.400 0.075 0.000 2.120 5 D HA -0.190 4.488 4.640 0.063 0.000 0.202 5 D C 1.537 177.900 176.300 0.106 0.000 0.972 5 D CA 3.225 57.270 54.000 0.074 0.000 0.837 5 D CB 0.402 41.229 40.800 0.046 0.000 0.989 5 D HN -0.493 7.951 8.370 0.060 -0.038 0.469 6 N N 2.135 120.911 118.700 0.127 0.000 2.061 6 N HA -0.352 4.415 4.740 0.046 0.000 0.193 6 N C 1.805 177.382 175.510 0.112 0.000 1.030 6 N CA 2.955 56.064 53.050 0.098 0.000 0.856 6 N CB -0.209 38.335 38.487 0.095 0.000 1.023 6 N HN -0.454 7.823 8.380 0.126 0.179 0.424 7 W N -1.120 120.141 121.300 -0.066 0.000 2.315 7 W HA -0.441 4.137 4.660 -0.136 0.000 0.323 7 W C 2.182 178.658 176.519 -0.073 0.000 1.233 7 W CA 4.626 61.915 57.345 -0.093 0.000 1.267 7 W CB -0.414 28.998 29.460 -0.080 0.000 1.160 7 W HN -0.418 8.084 8.180 0.533 -0.002 0.474 8 E N -1.744 118.578 120.200 0.203 0.000 2.209 8 E HA -0.428 3.978 4.350 0.094 0.000 0.196 8 E C 2.354 178.978 176.600 0.041 0.000 0.993 8 E CA 3.159 59.617 56.400 0.097 0.000 0.819 8 E CB -0.253 29.492 29.700 0.075 0.000 0.745 8 E HN -0.559 7.943 8.360 0.238 0.000 0.477 9 T N 3.176 117.751 114.554 0.034 0.000 2.668 9 T HA -0.360 3.991 4.350 0.000 0.000 0.262 9 T C 2.148 176.825 174.700 -0.038 0.000 1.045 9 T CA 4.739 66.838 62.100 -0.002 0.000 1.152 9 T CB -0.083 68.785 68.868 -0.000 0.000 0.864 9 T HN 0.338 8.372 8.240 0.065 0.245 0.419 10 L N -0.016 121.160 121.223 -0.079 0.000 2.043 10 L HA -0.538 3.734 4.340 -0.115 0.000 0.212 10 L C 1.873 178.676 176.870 -0.112 0.000 1.075 10 L CA 3.616 58.375 54.840 -0.135 0.000 0.752 10 L CB -1.008 40.893 42.059 -0.264 0.000 0.891 10 L HN 0.609 8.676 8.230 -0.076 0.118 0.432 11 N N -0.928 117.721 118.700 -0.085 0.000 2.051 11 N HA -0.408 4.288 4.740 -0.074 0.000 0.192 11 N C 0.981 176.472 175.510 -0.032 0.000 1.049 11 N CA 3.691 56.709 53.050 -0.053 0.000 0.845 11 N CB 0.493 38.975 38.487 -0.008 0.000 1.031 11 N HN 0.166 8.436 8.380 -0.070 0.068 0.425 12 D N -0.501 119.889 120.400 -0.015 0.000 2.354 12 D HA -0.261 4.374 4.640 -0.008 0.000 0.216 12 D C 2.161 178.450 176.300 -0.020 0.000 0.970 12 D CA 2.807 56.800 54.000 -0.011 0.000 0.905 12 D CB -0.174 40.625 40.800 -0.001 0.000 0.903 12 D HN 0.599 8.823 8.370 -0.006 0.142 0.508 13 N N 0.193 118.874 118.700 -0.031 0.000 2.148 13 N HA -0.142 4.582 4.740 -0.027 0.000 0.186 13 N C 2.487 177.975 175.510 -0.035 0.000 1.031 13 N CA 2.686 55.715 53.050 -0.034 0.000 0.848 13 N CB 0.134 38.592 38.487 -0.047 0.000 1.005 13 N HN -0.013 8.159 8.380 -0.039 0.184 0.427 14 L N -0.838 120.358 121.223 -0.044 0.000 2.187 14 L HA -0.385 3.930 4.340 -0.042 0.000 0.213 14 L C 1.734 178.586 176.870 -0.030 0.000 1.100 14 L CA 3.235 58.050 54.840 -0.042 0.000 0.765 14 L CB -0.476 41.552 42.059 -0.052 0.000 0.904 14 L HN -0.521 7.676 8.230 -0.054 0.000 0.437 15 K N -0.844 119.541 120.400 -0.025 0.000 2.062 15 K HA -0.297 4.013 4.320 -0.017 0.000 0.205 15 K C 2.055 178.646 176.600 -0.015 0.000 1.051 15 K CA 3.601 59.878 56.287 -0.017 0.000 0.941 15 K CB -0.191 32.301 32.500 -0.012 0.000 0.719 15 K HN -0.725 7.481 8.250 -0.026 0.029 0.440 16 V N -1.409 118.495 119.914 -0.016 0.000 2.688 16 V HA -0.399 3.714 4.120 -0.011 0.000 0.256 16 V C 0.877 176.962 176.094 -0.015 0.000 1.084 16 V CA 3.313 65.605 62.300 -0.014 0.000 1.103 16 V CB -0.414 31.401 31.823 -0.014 0.000 0.688 16 V HN -0.755 7.425 8.190 -0.018 0.000 0.480 17 I N -2.704 117.855 120.570 -0.018 0.000 2.130 17 I HA -0.520 3.640 4.170 -0.017 0.000 0.232 17 I C 2.195 178.302 176.117 -0.016 0.000 1.064 17 I CA 3.003 64.292 61.300 -0.018 0.000 1.338 17 I CB 0.011 37.997 38.000 -0.023 0.000 1.084 17 I HN -0.961 7.090 8.210 -0.021 0.146 0.404 18 E N -0.925 119.265 120.200 -0.016 0.000 2.233 18 E HA -0.382 3.960 4.350 -0.014 0.000 0.199 18 E C 1.193 177.786 176.600 -0.011 0.000 1.004 18 E CA 2.683 59.075 56.400 -0.014 0.000 0.819 18 E CB -0.388 29.303 29.700 -0.014 0.000 0.738 18 E HN -0.482 7.867 8.360 -0.019 0.000 0.478 19 K N -5.115 115.279 120.400 -0.011 0.000 2.358 19 K HA 0.062 4.378 4.320 -0.008 0.000 0.197 19 K C 0.394 176.988 176.600 -0.009 0.000 1.025 19 K CA -0.736 55.546 56.287 -0.009 0.000 1.104 19 K CB 0.179 32.675 32.500 -0.008 0.000 0.855 19 K HN -0.582 7.622 8.250 -0.012 0.039 0.531 20 A N 0.609 123.422 122.820 -0.010 0.000 1.883 20 A HA -0.255 4.039 4.320 -0.009 0.020 0.217 20 A C 0.729 178.308 177.584 -0.008 0.000 1.186 20 A CA 2.832 54.863 52.037 -0.010 0.000 0.624 20 A CB 0.070 19.063 19.000 -0.011 0.000 0.822 20 A HN 0.361 8.252 8.150 -0.011 0.252 0.444 21 D N -4.635 115.760 120.400 -0.008 0.000 2.758 21 D HA -0.270 4.366 4.640 -0.007 0.000 0.191 21 D C -2.358 173.938 176.300 -0.007 0.000 1.036 21 D CA 2.132 56.128 54.000 -0.007 0.000 1.030 21 D CB -0.239 40.558 40.800 -0.006 0.000 1.109 21 D HN 0.033 8.397 8.370 -0.009 0.000 0.430 22 N N -3.438 115.257 118.700 -0.007 0.000 2.331 22 N HA 0.198 4.934 4.740 -0.007 0.000 0.280 22 N C -0.787 174.718 175.510 -0.008 0.000 1.155 22 N CA -0.871 52.175 53.050 -0.007 0.000 0.822 22 N CB 2.911 41.395 38.487 -0.006 0.000 1.619 22 N HN -0.576 7.656 8.380 -0.008 0.144 0.476 23 A N 2.001 124.817 122.820 -0.008 0.000 2.076 23 A HA -0.242 4.073 4.320 -0.009 0.000 0.220 23 A C 1.277 178.856 177.584 -0.008 0.000 1.160 23 A CA 2.929 54.961 52.037 -0.008 0.000 0.653 23 A CB -0.500 18.495 19.000 -0.008 0.000 0.801 23 A HN 0.701 8.847 8.150 -0.007 0.000 0.455 24 A N -1.731 121.084 122.820 -0.007 0.000 1.858 24 A HA -0.326 3.990 4.320 -0.007 0.000 0.216 24 A C 1.977 179.556 177.584 -0.008 0.000 1.190 24 A CA 2.824 54.857 52.037 -0.007 0.000 0.617 24 A CB -0.601 18.395 19.000 -0.006 0.000 0.827 24 A HN 0.201 8.309 8.150 -0.007 0.038 0.443 25 Q N -2.012 117.783 119.800 -0.008 0.000 2.364 25 Q HA -0.260 4.075 4.340 -0.008 0.000 0.207 25 Q C 2.487 178.480 176.000 -0.011 0.000 0.970 25 Q CA 2.386 58.183 55.803 -0.009 0.000 0.888 25 Q CB -0.361 28.371 28.738 -0.008 0.000 0.951 25 Q HN -0.352 7.913 8.270 -0.008 0.000 0.469 26 V N 1.248 121.155 119.914 -0.011 0.000 2.323 26 V HA -0.573 3.537 4.120 -0.015 0.000 0.244 26 V C 1.453 177.539 176.094 -0.014 0.000 1.041 26 V CA 4.725 67.017 62.300 -0.014 0.000 1.025 26 V CB -0.373 31.442 31.823 -0.014 0.000 0.656 26 V HN -0.568 7.458 8.190 -0.010 0.158 0.451 27 K N 0.395 120.787 120.400 -0.012 0.000 1.991 27 K HA -0.358 3.954 4.320 -0.013 0.000 0.212 27 K C 2.943 179.535 176.600 -0.012 0.000 1.049 27 K CA 4.039 60.319 56.287 -0.012 0.000 0.932 27 K CB -0.453 32.041 32.500 -0.010 0.000 0.717 27 K HN -0.657 7.587 8.250 -0.011 0.000 0.441 28 D N -0.406 119.987 120.400 -0.011 0.000 2.133 28 D HA -0.324 4.310 4.640 -0.010 0.000 0.195 28 D C 2.018 178.310 176.300 -0.013 0.000 0.997 28 D CA 3.128 57.121 54.000 -0.011 0.000 0.840 28 D CB -0.870 39.924 40.800 -0.009 0.000 0.947 28 D HN -0.480 7.884 8.370 -0.010 0.000 0.452 29 A N 0.210 123.021 122.820 -0.015 0.000 1.832 29 A HA -0.196 4.113 4.320 -0.018 0.000 0.214 29 A C 2.025 179.595 177.584 -0.023 0.000 1.200 29 A CA 2.905 54.930 52.037 -0.019 0.000 0.610 29 A CB -0.127 18.861 19.000 -0.020 0.000 0.842 29 A HN -0.072 7.855 8.150 -0.014 0.214 0.444 30 L N -3.270 117.938 121.223 -0.024 0.000 2.265 30 L HA -0.406 3.914 4.340 -0.033 0.000 0.215 30 L C 2.536 179.392 176.870 -0.023 0.000 1.117 30 L CA 2.648 57.472 54.840 -0.027 0.000 0.782 30 L CB -0.502 41.542 42.059 -0.025 0.000 0.914 30 L HN 0.443 8.660 8.230 -0.021 0.000 0.441 31 T N 0.632 115.175 114.554 -0.018 0.000 2.788 31 T HA -0.382 3.960 4.350 -0.014 0.000 0.268 31 T C 2.146 176.836 174.700 -0.016 0.000 1.044 31 T CA 5.025 67.116 62.100 -0.015 0.000 1.139 31 T CB -0.465 68.396 68.868 -0.011 0.000 0.867 31 T HN 0.751 8.752 8.240 -0.017 0.228 0.454 32 K N 1.002 121.391 120.400 -0.018 0.000 2.155 32 K HA -0.178 4.133 4.320 -0.015 0.000 0.203 32 K C 2.183 178.768 176.600 -0.026 0.000 1.052 32 K CA 2.699 58.975 56.287 -0.018 0.000 0.948 32 K CB -0.202 32.287 32.500 -0.017 0.000 0.728 32 K HN -0.601 7.538 8.250 -0.018 0.100 0.448 33 M N 0.906 120.487 119.600 -0.033 0.000 2.101 33 M HA -0.466 3.981 4.480 -0.055 0.000 0.259 33 M C 1.407 177.685 176.300 -0.036 0.000 1.083 33 M CA 5.019 60.292 55.300 -0.045 0.000 1.114 33 M CB -0.205 32.363 32.600 -0.052 0.000 1.281 33 M HN -0.457 7.687 8.290 -0.030 0.127 0.422 34 R N -2.027 118.456 120.500 -0.028 0.000 2.185 34 R HA -0.481 3.850 4.340 -0.015 0.000 0.247 34 R C 2.285 178.578 176.300 -0.012 0.000 1.159 34 R CA 3.482 59.571 56.100 -0.017 0.000 0.988 34 R CB -0.163 30.129 30.300 -0.015 0.000 0.871 34 R HN -0.268 7.984 8.270 -0.030 0.000 0.458 35 A N -1.509 121.301 122.820 -0.015 0.000 1.832 35 A HA -0.127 4.188 4.320 -0.009 0.000 0.214 35 A C 1.785 179.360 177.584 -0.016 0.000 1.204 35 A CA 2.576 54.606 52.037 -0.012 0.000 0.606 35 A CB -0.799 18.195 19.000 -0.012 0.000 0.849 35 A HN -0.614 7.388 8.150 -0.019 0.137 0.445 36 A N -2.074 120.733 122.820 -0.022 0.000 2.019 36 A HA -0.294 4.014 4.320 -0.020 0.000 0.219 36 A C 1.841 179.403 177.584 -0.037 0.000 1.164 36 A CA 2.555 54.576 52.037 -0.026 0.000 0.644 36 A CB -0.607 18.376 19.000 -0.028 0.000 0.805 36 A HN 0.206 8.235 8.150 -0.023 0.107 0.449 37 A N -0.713 122.090 122.820 -0.028 0.000 1.877 37 A HA -0.302 4.022 4.320 0.007 0.000 0.216 37 A C 1.837 179.416 177.584 -0.008 0.000 1.186 37 A CA 3.134 55.172 52.037 0.002 0.000 0.620 37 A CB -0.421 18.592 19.000 0.021 0.000 0.822 37 A HN 0.639 8.636 8.150 -0.028 0.136 0.443 38 L N -4.053 117.164 121.223 -0.009 0.000 2.275 38 L HA -0.398 3.944 4.340 0.004 0.000 0.215 38 L C 1.763 178.604 176.870 -0.048 0.000 1.119 38 L CA 2.520 57.352 54.840 -0.013 0.000 0.790 38 L CB -0.362 41.697 42.059 -0.000 0.000 0.919 38 L HN -0.668 7.558 8.230 -0.006 0.000 0.443 39 D N -1.418 118.950 120.400 -0.053 0.000 2.149 39 D HA -0.240 4.374 4.640 -0.043 0.000 0.206 39 D C 1.718 177.954 176.300 -0.107 0.000 0.967 39 D CA 2.702 56.669 54.000 -0.055 0.000 0.848 39 D CB 0.770 41.553 40.800 -0.028 0.000 0.998 39 D HN -0.819 7.363 8.370 -0.042 0.163 0.474 40 A N -0.646 122.089 122.820 -0.143 0.000 2.225 40 A HA -0.249 4.006 4.320 -0.108 0.000 0.215 40 A C 1.849 179.062 177.584 -0.619 0.000 1.164 40 A CA 2.293 54.189 52.037 -0.235 0.000 0.710 40 A CB -0.943 17.956 19.000 -0.169 0.000 0.780 40 A HN 0.653 8.619 8.150 -0.103 0.123 0.473 41 Q N -0.283 119.174 119.800 -0.573 0.000 2.014 41 Q HA -0.344 3.152 4.340 -1.408 0.000 0.207 41 Q C 1.413 177.201 176.000 -0.354 0.000 0.993 41 Q CA 2.952 58.356 55.803 -0.665 0.000 0.850 41 Q CB -0.378 28.246 28.738 -0.190 0.000 0.916 41 Q HN -0.279 7.607 8.270 -0.325 0.189 0.417 42 K N -2.090 118.224 120.400 -0.143 0.000 2.878 42 K HA -0.154 4.190 4.320 0.040 0.000 0.242 42 K C -1.025 175.588 176.600 0.022 0.000 0.985 42 K CA -0.651 55.628 56.287 -0.014 0.000 1.168 42 K CB -1.539 30.960 32.500 -0.001 0.000 0.993 42 K HN -0.651 7.518 8.250 -0.135 0.000 0.476 43 A N -0.794 122.029 122.820 0.005 0.000 2.401 43 A HA -0.013 4.388 4.320 0.135 0.000 0.259 43 A C -0.482 177.288 177.584 0.311 0.000 1.103 43 A CA 0.623 52.761 52.037 0.167 0.000 0.789 43 A CB 0.568 19.702 19.000 0.224 0.000 1.035 43 A HN -0.227 7.603 8.150 -0.179 0.213 0.491 44 T N 2.232 116.940 114.554 0.256 0.000 4.242 44 T HA 0.277 4.779 4.350 0.254 0.000 0.288 44 T C -0.905 173.893 174.700 0.164 0.000 0.931 44 T CA -1.923 60.297 62.100 0.200 0.000 1.071 44 T CB -0.258 68.659 68.868 0.081 0.000 1.054 44 T HN 0.037 8.406 8.240 0.215 0.000 0.481 45 P HA -0.061 4.415 4.420 0.094 0.000 0.217 45 P C -1.555 175.801 177.300 0.092 0.000 1.151 45 P CA 2.369 65.556 63.100 0.145 0.000 0.849 45 P CB -1.637 30.161 31.700 0.164 0.000 0.787 46 P HA 0.126 4.559 4.420 0.021 0.000 0.259 46 P C -1.477 175.817 177.300 -0.010 0.000 1.233 46 P CA -0.359 62.755 63.100 0.022 0.000 0.827 46 P CB 0.503 32.195 31.700 -0.014 0.000 1.154 47 K N -5.509 114.888 120.400 -0.006 0.000 5.472 47 K HA -0.395 3.911 4.320 -0.024 0.000 0.892 47 K C -0.031 176.521 176.600 -0.080 0.000 1.918 47 K CA 0.299 56.566 56.287 -0.033 0.000 1.518 47 K CB -2.657 29.826 32.500 -0.027 0.000 2.620 47 K HN -0.208 7.883 8.250 0.027 0.175 0.228 48 L N 1.484 122.633 121.223 -0.124 0.000 2.610 48 L HA -0.158 4.063 4.340 -0.198 0.000 0.232 48 L C -0.091 176.691 176.870 -0.146 0.000 1.149 48 L CA 1.315 56.035 54.840 -0.201 0.000 0.872 48 L CB 0.030 41.863 42.059 -0.377 0.000 0.992 48 L HN -0.035 8.130 8.230 -0.109 0.000 0.447 49 E N -2.711 117.430 120.200 -0.098 0.000 2.419 49 E HA -0.051 4.252 4.350 -0.078 0.000 0.190 49 E C -0.976 175.590 176.600 -0.057 0.000 1.040 49 E CA 0.420 56.777 56.400 -0.072 0.000 0.900 49 E CB -0.094 29.573 29.700 -0.054 0.000 1.054 49 E HN -0.105 8.100 8.360 -0.085 0.105 0.462 50 D N -1.087 119.275 120.400 -0.063 0.000 3.007 50 D HA 0.139 4.754 4.640 -0.041 0.000 0.363 50 D C -1.918 174.351 176.300 -0.051 0.000 1.474 50 D CA 0.122 54.094 54.000 -0.048 0.000 0.767 50 D CB 0.434 41.211 40.800 -0.038 0.000 1.227 50 D HN -0.557 7.659 8.370 -0.079 0.107 0.471 51 K N -3.812 116.552 120.400 -0.060 0.000 2.013 51 K HA 0.216 4.510 4.320 -0.044 0.000 0.256 51 K C -1.569 174.997 176.600 -0.057 0.000 0.608 51 K CA -0.851 55.402 56.287 -0.057 0.000 0.474 51 K CB 0.433 32.891 32.500 -0.071 0.000 1.490 51 K HN -0.629 7.581 8.250 -0.066 0.000 0.446 52 S N 1.267 116.934 115.700 -0.055 0.000 2.455 52 S HA 0.191 4.640 4.470 -0.035 0.000 0.278 52 S C -0.296 174.266 174.600 -0.063 0.000 1.216 52 S CA -1.907 56.267 58.200 -0.044 0.000 1.055 52 S CB -0.101 63.083 63.200 -0.026 0.000 0.939 52 S HN 0.217 8.493 8.310 -0.057 0.000 0.494 53 P HA 0.268 4.618 4.420 -0.116 0.000 0.245 53 P C -0.834 176.440 177.300 -0.045 0.000 1.203 53 P CA -0.119 62.937 63.100 -0.073 0.000 0.792 53 P CB 1.011 32.676 31.700 -0.057 0.000 0.997 54 D N -2.051 118.338 120.400 -0.019 0.000 3.935 54 D HA -0.323 4.323 4.640 0.009 0.000 0.149 54 D C -0.550 175.751 176.300 0.003 0.000 0.932 54 D CA 1.832 55.836 54.000 0.006 0.000 1.083 54 D CB -1.648 39.174 40.800 0.037 0.000 0.549 54 D HN -0.389 7.917 8.370 -0.021 0.051 0.577 55 S N -0.438 115.269 115.700 0.012 0.000 2.138 55 S HA 0.085 4.554 4.470 -0.001 0.000 0.214 55 S C -1.635 172.972 174.600 0.012 0.000 0.829 55 S CA 1.020 59.224 58.200 0.006 0.000 1.385 55 S CB 0.077 63.280 63.200 0.005 0.000 0.905 55 S HN -0.004 8.321 8.310 0.025 0.000 0.374 56 P HA -0.002 4.424 4.420 0.010 0.000 0.261 56 P C -1.087 176.228 177.300 0.025 0.000 1.463 56 P CA 0.759 63.872 63.100 0.022 0.000 0.834 56 P CB -1.891 29.829 31.700 0.034 0.000 1.715 57 E N -3.809 116.400 120.200 0.016 0.000 2.604 57 E HA -0.495 3.860 4.350 0.007 0.000 0.255 57 E C -0.681 175.939 176.600 0.034 0.000 1.164 57 E CA 1.651 58.060 56.400 0.016 0.000 0.737 57 E CB -1.613 28.095 29.700 0.013 0.000 1.317 57 E HN 0.647 8.912 8.360 0.010 0.101 0.417 58 M N -9.461 110.165 119.600 0.044 0.000 2.862 58 M HA -0.662 3.873 4.480 0.092 0.000 0.169 58 M C 1.169 177.571 176.300 0.170 0.000 0.663 58 M CA 2.475 57.828 55.300 0.088 0.000 0.641 58 M CB -1.701 30.917 32.600 0.029 0.000 2.326 58 M HN -0.070 8.205 8.290 0.034 0.035 0.289 59 K N 0.302 120.768 120.400 0.110 0.000 2.127 59 K HA -0.475 3.919 4.320 0.124 0.000 0.208 59 K C 0.749 177.442 176.600 0.154 0.000 1.047 59 K CA 3.501 59.851 56.287 0.105 0.000 0.927 59 K CB -0.517 31.994 32.500 0.018 0.000 0.716 59 K HN 0.485 8.525 8.250 0.070 0.252 0.450 60 D N -1.846 118.642 120.400 0.147 0.000 2.263 60 D HA -0.224 4.516 4.640 0.166 0.000 0.208 60 D C 1.859 178.305 176.300 0.243 0.000 0.971 60 D CA 2.846 56.950 54.000 0.173 0.000 0.867 60 D CB -0.569 40.308 40.800 0.128 0.000 0.929 60 D HN -0.566 7.862 8.370 0.115 0.012 0.492 61 F N 1.538 121.566 119.950 0.130 0.000 2.098 61 F HA -0.317 4.292 4.527 0.137 0.000 0.294 61 F C 1.682 177.675 175.800 0.322 0.000 1.107 61 F CA 3.574 61.687 58.000 0.189 0.000 1.234 61 F CB 0.461 39.575 39.000 0.189 0.000 1.002 61 F HN 0.245 8.578 8.300 0.395 0.204 0.472 62 R N -2.222 118.550 120.500 0.453 0.000 2.115 62 R HA -0.421 4.250 4.340 0.553 0.000 0.230 62 R C 2.158 178.651 176.300 0.323 0.000 1.111 62 R CA 2.749 59.094 56.100 0.407 0.000 0.976 62 R CB -1.486 28.985 30.300 0.285 0.000 0.870 62 R HN -0.651 7.883 8.270 0.440 0.000 0.445 63 H N 1.135 120.282 119.070 0.129 0.000 2.387 63 H HA -0.183 4.411 4.556 0.064 0.000 0.299 63 H C 2.252 177.576 175.328 -0.008 0.000 1.099 63 H CA 4.044 60.126 56.048 0.058 0.000 1.315 63 H CB -0.540 29.247 29.762 0.040 0.000 1.380 63 H HN 0.441 8.908 8.280 0.339 0.016 0.513 64 G N -2.365 106.407 108.800 -0.047 0.000 2.432 64 G HA2 -0.295 3.522 3.960 -0.238 0.000 0.219 64 G HA3 -0.295 3.418 3.960 -0.411 0.000 0.219 64 G C 1.541 176.226 174.900 -0.358 0.000 1.135 64 G CA 2.031 46.962 45.100 -0.283 0.000 0.767 64 G HN -0.333 7.875 8.290 0.030 0.100 0.550 65 F N 1.154 121.057 119.950 -0.079 0.000 2.270 65 F HA -0.062 4.429 4.527 -0.061 0.000 0.295 65 F C 1.453 177.220 175.800 -0.055 0.000 1.087 65 F CA 2.887 60.854 58.000 -0.055 0.000 1.365 65 F CB 0.319 39.308 39.000 -0.018 0.000 1.056 65 F HN -0.920 7.279 8.300 0.054 0.134 0.506 66 D N 0.730 121.209 120.400 0.132 0.000 2.103 66 D HA -0.216 4.466 4.640 0.070 0.000 0.199 66 D C 2.689 178.940 176.300 -0.082 0.000 0.978 66 D CA 3.864 57.891 54.000 0.045 0.000 0.829 66 D CB 0.639 41.495 40.800 0.093 0.000 0.981 66 D HN 0.636 8.909 8.370 0.172 0.200 0.464 67 I N -1.104 119.330 120.570 -0.227 0.000 2.208 67 I HA -0.410 3.593 4.170 -0.278 0.000 0.245 67 I C 2.777 178.803 176.117 -0.151 0.000 1.097 67 I CA 3.119 64.256 61.300 -0.272 0.000 1.363 67 I CB -0.742 37.042 38.000 -0.360 0.000 1.051 67 I HN 0.704 8.611 8.210 -0.260 0.147 0.413 68 L N 1.772 122.917 121.223 -0.130 0.000 2.012 68 L HA -0.287 3.987 4.340 -0.109 0.000 0.210 68 L C 1.041 177.874 176.870 -0.062 0.000 1.073 68 L CA 3.286 58.066 54.840 -0.100 0.000 0.748 68 L CB -0.599 41.397 42.059 -0.106 0.000 0.891 68 L HN -0.516 7.553 8.230 -0.145 0.075 0.431 69 V N -2.846 117.048 119.914 -0.033 0.000 2.982 69 V HA -0.490 3.618 4.120 -0.020 0.000 0.265 69 V C 2.025 178.100 176.094 -0.032 0.000 1.122 69 V CA 3.489 65.777 62.300 -0.019 0.000 1.143 69 V CB -0.803 31.023 31.823 0.005 0.000 0.726 69 V HN -0.291 7.809 8.190 -0.017 0.080 0.507 70 G N -1.527 107.243 108.800 -0.050 0.000 2.396 70 G HA2 -0.184 3.756 3.960 -0.034 0.000 0.214 70 G HA3 -0.184 3.776 3.960 -0.061 -0.036 0.214 70 G C 0.470 175.344 174.900 -0.044 0.000 1.166 70 G CA 1.962 47.033 45.100 -0.048 0.000 0.793 70 G HN 0.234 8.254 8.290 -0.067 0.230 0.533 71 Q N 1.737 121.505 119.800 -0.052 0.000 2.137 71 Q HA -0.141 4.175 4.340 -0.040 0.000 0.198 71 Q C 2.212 178.187 176.000 -0.041 0.000 0.960 71 Q CA 2.340 58.115 55.803 -0.046 0.000 0.847 71 Q CB -0.890 27.816 28.738 -0.054 0.000 0.915 71 Q HN -0.603 7.629 8.270 -0.063 0.000 0.448 72 I N -0.060 120.484 120.570 -0.044 0.000 2.493 72 I HA -0.502 3.644 4.170 -0.041 0.000 0.254 72 I C 1.198 177.297 176.117 -0.030 0.000 1.160 72 I CA 4.063 65.339 61.300 -0.039 0.000 1.445 72 I CB -0.314 37.660 38.000 -0.042 0.000 1.086 72 I HN -0.104 8.076 8.210 -0.049 0.000 0.433 73 D N 1.028 121.412 120.400 -0.027 0.000 2.084 73 D HA -0.340 4.290 4.640 -0.017 0.000 0.194 73 D C 2.080 178.369 176.300 -0.019 0.000 0.990 73 D CA 4.001 57.989 54.000 -0.020 0.000 0.826 73 D CB -0.335 40.455 40.800 -0.017 0.000 0.971 73 D HN -0.248 7.882 8.370 -0.031 0.222 0.453 74 D N -0.244 120.144 120.400 -0.021 0.000 2.178 74 D HA -0.211 4.420 4.640 -0.015 0.000 0.201 74 D C 2.162 178.451 176.300 -0.019 0.000 0.980 74 D CA 3.081 57.070 54.000 -0.018 0.000 0.842 74 D CB -0.308 40.481 40.800 -0.019 0.000 0.948 74 D HN -0.541 7.815 8.370 -0.024 0.000 0.472 75 A N -0.165 122.641 122.820 -0.022 0.000 1.929 75 A HA -0.271 4.037 4.320 -0.020 0.000 0.216 75 A C 1.242 178.814 177.584 -0.020 0.000 1.176 75 A CA 2.993 55.017 52.037 -0.022 0.000 0.628 75 A CB -0.255 18.729 19.000 -0.027 0.000 0.816 75 A HN -0.404 7.630 8.150 -0.025 0.101 0.444 76 L N -1.481 119.730 121.223 -0.020 0.000 2.189 76 L HA -0.423 3.907 4.340 -0.018 0.000 0.214 76 L C 1.625 178.487 176.870 -0.014 0.000 1.097 76 L CA 3.384 58.214 54.840 -0.017 0.000 0.764 76 L CB -0.147 41.903 42.059 -0.016 0.000 0.900 76 L HN 0.303 8.336 8.230 -0.021 0.184 0.436 77 K N -0.746 119.646 120.400 -0.013 0.000 2.025 77 K HA -0.298 4.017 4.320 -0.009 0.000 0.207 77 K C 1.818 178.412 176.600 -0.011 0.000 1.049 77 K CA 2.668 58.949 56.287 -0.011 0.000 0.933 77 K CB -0.415 32.079 32.500 -0.010 0.000 0.714 77 K HN -0.828 7.269 8.250 -0.014 0.144 0.438 78 L N -2.327 118.889 121.223 -0.012 0.000 2.127 78 L HA -0.302 4.031 4.340 -0.011 0.000 0.211 78 L C 1.641 178.504 176.870 -0.012 0.000 1.089 78 L CA 2.724 57.556 54.840 -0.012 0.000 0.757 78 L CB -0.260 41.791 42.059 -0.014 0.000 0.899 78 L HN -0.758 7.380 8.230 -0.014 0.084 0.434 79 A N -3.360 119.453 122.820 -0.013 0.000 1.855 79 A HA -0.241 4.072 4.320 -0.012 0.000 0.215 79 A C 0.245 177.823 177.584 -0.010 0.000 1.191 79 A CA 2.655 54.684 52.037 -0.012 0.000 0.613 79 A CB 0.518 19.510 19.000 -0.014 0.000 0.829 79 A HN -0.009 8.017 8.150 -0.014 0.115 0.442 80 N N -4.651 114.043 118.700 -0.009 0.000 0.000 80 N HA -0.092 4.643 4.740 -0.007 0.000 0.000 80 N C -1.718 nan 175.510 nan 0.000 0.000 80 N CA 0.571 53.616 53.050 -0.008 0.000 0.000 80 N CB 1.308 39.791 38.487 -0.007 0.000 0.000 80 N HN -0.327 8.047 8.380 -0.010 0.000 0.000 81 E N -2.040 nan 120.200 nan 0.000 0.000 81 E HA 0.180 4.445 4.350 -0.141 0.000 0.000 81 E C -1.937 174.659 176.600 -0.007 0.000 0.000 81 E CA 0.350 nan 56.400 nan 0.000 0.000 81 E CB 0.897 nan 29.700 nan 0.000 0.000 81 E HN 0.331 nan 8.360 nan 0.000 0.000 82 G N -2.275 106.520 108.800 -0.007 0.000 2.134 82 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.209 82 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.209 82 G C 0.196 175.091 174.900 -0.008 0.000 0.993 82 G CA 0.284 45.379 45.100 -0.007 0.000 0.669 82 G HN -0.173 8.001 8.290 -0.008 0.112 0.519 83 K N 1.129 121.524 120.400 -0.009 0.000 2.229 83 K HA 0.388 4.703 4.320 -0.008 0.000 0.247 83 K C -0.704 175.889 176.600 -0.010 0.000 1.117 83 K CA -2.524 53.757 56.287 -0.009 0.000 1.036 83 K CB -1.544 30.950 32.500 -0.010 0.000 1.654 83 K HN 0.136 8.381 8.250 -0.009 0.000 0.405 84 V N 5.461 125.369 119.914 -0.010 0.000 2.256 84 V HA -0.425 3.688 4.120 -0.012 0.000 0.240 84 V C 1.061 177.148 176.094 -0.011 0.000 1.036 84 V CA 4.069 66.363 62.300 -0.011 0.000 1.008 84 V CB 0.056 31.874 31.823 -0.010 0.000 0.648 84 V HN -0.347 7.838 8.190 -0.009 0.000 0.453 85 K N 0.026 120.420 120.400 -0.010 0.000 2.127 85 K HA -0.447 3.867 4.320 -0.011 0.000 0.208 85 K C 2.185 178.778 176.600 -0.012 0.000 1.047 85 K CA 3.961 60.241 56.287 -0.010 0.000 0.927 85 K CB -1.058 31.436 32.500 -0.009 0.000 0.716 85 K HN 0.564 8.809 8.250 -0.009 0.000 0.450 86 E N -1.150 119.043 120.200 -0.012 0.000 2.072 86 E HA -0.268 4.074 4.350 -0.013 0.000 0.191 86 E C 1.877 178.468 176.600 -0.015 0.000 0.985 86 E CA 2.880 59.272 56.400 -0.013 0.000 0.801 86 E CB -0.478 29.215 29.700 -0.012 0.000 0.750 86 E HN -0.116 8.223 8.360 -0.011 0.014 0.452 87 A N -0.587 122.224 122.820 -0.016 0.000 1.873 87 A HA -0.245 4.063 4.320 -0.020 0.000 0.215 87 A C 1.990 179.562 177.584 -0.020 0.000 1.186 87 A CA 3.058 55.084 52.037 -0.018 0.000 0.616 87 A CB -0.780 18.210 19.000 -0.018 0.000 0.823 87 A HN -0.184 7.767 8.150 -0.014 0.190 0.442 88 Q N 0.071 119.860 119.800 -0.018 0.000 2.030 88 Q HA -0.444 3.884 4.340 -0.020 0.000 0.204 88 Q C 2.098 178.087 176.000 -0.019 0.000 0.986 88 Q CA 3.259 59.051 55.803 -0.018 0.000 0.843 88 Q CB -0.184 28.545 28.738 -0.015 0.000 0.904 88 Q HN 0.814 8.938 8.270 -0.016 0.137 0.420 89 A N -1.374 121.436 122.820 -0.017 0.000 1.908 89 A HA -0.281 4.362 4.320 -0.016 -0.332 0.218 89 A C 1.945 179.517 177.584 -0.020 0.000 1.181 89 A CA 2.592 54.619 52.037 -0.017 0.000 0.627 89 A CB -0.688 18.303 19.000 -0.015 0.000 0.818 89 A HN 0.159 8.184 8.150 -0.015 0.116 0.445 90 A N -2.370 120.437 122.820 -0.022 0.000 1.933 90 A HA -0.316 3.988 4.320 -0.026 0.000 0.218 90 A C 1.819 179.384 177.584 -0.031 0.000 1.175 90 A CA 2.587 54.608 52.037 -0.026 0.000 0.628 90 A CB -0.749 18.235 19.000 -0.027 0.000 0.814 90 A HN -0.228 7.832 8.150 -0.020 0.078 0.444 91 A N -1.719 121.083 122.820 -0.031 0.000 1.927 91 A HA -0.460 3.834 4.320 -0.042 0.000 0.220 91 A C 1.877 179.439 177.584 -0.037 0.000 1.185 91 A CA 3.330 55.345 52.037 -0.036 0.000 0.639 91 A CB -0.865 18.116 19.000 -0.031 0.000 0.820 91 A HN 0.381 8.397 8.150 -0.027 0.118 0.451 92 E N -2.852 117.330 120.200 -0.030 0.000 2.204 92 E HA -0.362 3.971 4.350 -0.029 0.000 0.195 92 E C 2.380 178.962 176.600 -0.031 0.000 0.990 92 E CA 3.441 59.825 56.400 -0.028 0.000 0.821 92 E CB -0.491 29.197 29.700 -0.021 0.000 0.750 92 E HN -0.306 7.945 8.360 -0.026 0.094 0.477 93 Q N 0.240 120.021 119.800 -0.033 0.000 2.123 93 Q HA -0.224 4.097 4.340 -0.031 0.000 0.199 93 Q C 2.206 178.178 176.000 -0.046 0.000 0.966 93 Q CA 2.758 58.540 55.803 -0.035 0.000 0.845 93 Q CB 0.025 28.743 28.738 -0.033 0.000 0.907 93 Q HN 0.233 8.298 8.270 -0.031 0.186 0.439 94 L N 0.338 121.529 121.223 -0.053 0.000 2.056 94 L HA -0.355 3.940 4.340 -0.075 0.000 0.207 94 L C 2.127 178.949 176.870 -0.079 0.000 1.078 94 L CA 3.589 58.386 54.840 -0.071 0.000 0.749 94 L CB -0.557 41.458 42.059 -0.075 0.000 0.901 94 L HN 0.355 8.358 8.230 -0.047 0.199 0.433 95 K N -1.569 118.792 120.400 -0.064 0.000 2.103 95 K HA -0.391 3.882 4.320 -0.079 0.000 0.207 95 K C 2.638 179.206 176.600 -0.053 0.000 1.048 95 K CA 3.673 59.923 56.287 -0.062 0.000 0.930 95 K CB -0.374 32.101 32.500 -0.042 0.000 0.716 95 K HN 0.343 8.380 8.250 -0.054 0.181 0.444 96 T N 0.240 114.768 114.554 -0.043 0.000 2.867 96 T HA -0.169 4.167 4.350 -0.024 0.000 0.268 96 T C 1.649 176.326 174.700 -0.039 0.000 1.057 96 T CA 4.380 66.460 62.100 -0.033 0.000 1.136 96 T CB -0.595 68.257 68.868 -0.028 0.000 0.874 96 T HN -0.429 7.678 8.240 -0.043 0.108 0.466 97 T N 4.883 119.403 114.554 -0.057 0.000 2.746 97 T HA -0.306 4.013 4.350 -0.051 0.000 0.267 97 T C 1.347 176.012 174.700 -0.057 0.000 1.039 97 T CA 4.944 67.006 62.100 -0.065 0.000 1.142 97 T CB -0.455 68.357 68.868 -0.092 0.000 0.866 97 T HN -0.809 7.246 8.240 -0.063 0.147 0.444 98 I N 0.121 120.632 120.570 -0.099 0.000 2.248 98 I HA -0.601 3.431 4.170 -0.231 0.000 0.248 98 I C 1.651 177.776 176.117 0.012 0.000 1.107 98 I CA 4.034 65.260 61.300 -0.124 0.000 1.373 98 I CB -0.358 37.547 38.000 -0.159 0.000 1.055 98 I HN -0.354 7.708 8.210 -0.109 0.083 0.418 99 R N -0.370 120.134 120.500 0.008 0.000 2.062 99 R HA -0.316 4.058 4.340 0.058 0.000 0.231 99 R C 1.812 178.138 176.300 0.043 0.000 1.136 99 R CA 2.929 59.050 56.100 0.035 0.000 0.948 99 R CB -0.700 29.609 30.300 0.015 0.000 0.845 99 R HN -0.789 7.354 8.270 -0.019 0.116 0.430 100 A N -1.823 121.008 122.820 0.017 0.000 2.070 100 A HA -0.203 4.113 4.320 -0.006 0.000 0.220 100 A C 2.083 179.666 177.584 -0.002 0.000 1.159 100 A CA 2.451 54.486 52.037 -0.003 0.000 0.656 100 A CB -0.763 18.221 19.000 -0.027 0.000 0.800 100 A HN -0.326 7.766 8.150 0.002 0.059 0.453 101 Y N -0.676 119.552 120.300 -0.120 0.000 2.314 101 Y HA -0.383 4.049 4.550 -0.198 0.000 0.293 101 Y C 0.739 176.620 175.900 -0.031 0.000 1.129 101 Y CA 2.828 60.833 58.100 -0.158 0.000 1.201 101 Y CB 0.288 38.589 38.460 -0.265 0.000 0.999 101 Y HN 0.520 8.622 8.280 0.118 0.248 0.541 102 N N -0.839 117.931 118.700 0.117 0.000 2.223 102 N HA -0.458 4.396 4.740 0.189 0.000 0.185 102 N C 1.544 177.070 175.510 0.025 0.000 1.016 102 N CA 2.835 55.959 53.050 0.124 0.000 0.863 102 N CB -0.286 38.303 38.487 0.170 0.000 0.983 102 N HN -0.369 7.987 8.380 0.176 0.130 0.429 103 Q N -0.984 118.808 119.800 -0.014 0.000 2.224 103 Q HA -0.257 4.084 4.340 0.001 0.000 0.203 103 Q C 2.261 178.222 176.000 -0.065 0.000 0.970 103 Q CA 2.791 58.579 55.803 -0.025 0.000 0.865 103 Q CB -0.153 28.569 28.738 -0.026 0.000 0.922 103 Q HN -0.417 7.718 8.270 -0.008 0.130 0.445 104 K N 0.048 120.351 120.400 -0.160 0.000 2.044 104 K HA -0.105 4.138 4.320 -0.128 0.000 0.204 104 K C 1.308 177.831 176.600 -0.128 0.000 1.049 104 K CA 2.204 58.360 56.287 -0.218 0.000 0.945 104 K CB -0.110 32.112 32.500 -0.463 0.000 0.724 104 K HN -0.483 7.475 8.250 -0.199 0.173 0.440 105 Y N -0.236 119.826 120.300 -0.397 0.000 2.627 105 Y HA 0.027 4.563 4.550 -0.023 0.000 0.339 105 Y C -1.158 174.739 175.900 -0.005 0.000 1.137 105 Y CA 0.171 58.194 58.100 -0.130 0.000 1.361 105 Y CB -0.332 38.107 38.460 -0.036 0.000 1.180 105 Y HN 0.350 8.273 8.280 -0.278 0.190 0.512 106 G N 0.000 108.822 108.800 0.036 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 4.050 3.960 0.056 -0.057 0.244 106 G CA 0.000 45.123 45.100 0.039 0.000 0.502 106 G HN 0.000 8.082 8.290 -0.006 0.204 0.925