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 1oxn_1_D DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQETH 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.597 177.584 0.022 0.000 1.274 71 A CA 0.000 52.050 52.037 0.022 0.000 0.836 71 A CB 0.000 19.013 19.000 0.021 0.000 0.831 72 G N 0.271 109.085 108.800 0.024 0.000 4.378 72 G HA2 0.556 4.516 3.960 -0.000 0.000 0.191 72 G HA3 0.556 4.516 3.960 -0.000 0.000 0.191 72 G C 0.599 175.515 174.900 0.027 0.000 0.748 72 G CA 0.793 45.907 45.100 0.024 0.000 0.826 72 G HN 2.096 nan 8.290 nan 0.000 0.464 73 A N 1.720 124.557 122.820 0.029 0.000 2.488 73 A HA 0.584 4.904 4.320 -0.000 0.000 0.249 73 A C 0.866 178.473 177.584 0.039 0.000 1.083 73 A CA 1.092 53.148 52.037 0.033 0.000 0.768 73 A CB -0.109 18.911 19.000 0.034 0.000 1.017 73 A HN 1.166 nan 8.150 nan 0.000 0.496 74 T N 0.820 115.399 114.554 0.041 0.000 2.929 74 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 74 T C -0.074 174.661 174.700 0.059 0.000 1.014 74 T CA -0.830 61.299 62.100 0.049 0.000 1.051 74 T CB 0.784 69.680 68.868 0.046 0.000 1.028 74 T HN 0.400 nan 8.240 nan 0.000 0.485 75 L N 2.788 124.055 121.223 0.073 0.000 2.455 75 L HA 0.297 4.637 4.340 -0.000 0.000 0.272 75 L C 0.654 177.583 176.870 0.098 0.000 1.174 75 L CA 0.625 55.522 54.840 0.094 0.000 0.869 75 L CB 0.432 42.560 42.059 0.114 0.000 1.130 75 L HN 0.886 nan 8.230 nan 0.000 0.474 76 S N 4.913 120.668 115.700 0.092 0.000 2.562 76 S HA 0.190 4.660 4.470 -0.000 0.000 0.281 76 S C 1.202 175.880 174.600 0.130 0.000 1.333 76 S CA -0.389 57.859 58.200 0.080 0.000 1.052 76 S CB 0.487 63.711 63.200 0.040 0.000 0.884 76 S HN 0.522 nan 8.310 nan 0.000 0.506 77 R N 1.350 121.926 120.500 0.127 0.000 2.317 77 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 77 R C 1.112 177.514 176.300 0.171 0.000 0.914 77 R CA -0.059 56.171 56.100 0.217 0.000 1.060 77 R CB 0.118 30.521 30.300 0.172 0.000 1.015 77 R HN 0.629 nan 8.270 nan 0.000 0.498 78 G N 2.915 111.711 108.800 -0.006 0.000 2.355 78 G HA2 0.283 4.243 3.960 -0.000 0.000 0.276 78 G HA3 0.283 4.243 3.960 -0.000 0.000 0.276 78 G C -2.453 172.151 174.900 -0.493 0.000 1.198 78 G CA -0.963 44.054 45.100 -0.138 0.000 0.876 78 G HN -0.086 nan 8.290 nan 0.000 0.478 79 P HA 0.167 nan 4.420 nan 0.000 0.268 79 P C 0.933 177.989 177.300 -0.406 0.000 1.205 79 P CA 0.030 62.534 63.100 -0.993 0.000 0.771 79 P CB 1.196 32.689 31.700 -0.344 0.000 0.858 80 A N 3.121 125.748 122.820 -0.323 0.000 1.940 80 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 80 A C 0.794 178.370 177.584 -0.013 0.000 1.176 80 A CA 1.505 53.451 52.037 -0.153 0.000 0.631 80 A CB -0.836 18.117 19.000 -0.079 0.000 0.814 80 A HN 0.519 nan 8.150 nan 0.000 0.446 81 F N -0.663 119.281 119.950 -0.011 0.000 2.809 81 F HA 0.470 4.997 4.527 -0.000 0.000 0.369 81 F C -2.555 173.306 175.800 0.101 0.000 1.225 81 F CA -3.332 54.690 58.000 0.037 0.000 1.201 81 F CB 1.313 40.376 39.000 0.105 0.000 1.527 81 F HN -0.049 nan 8.300 nan 0.000 0.565 82 P HA -0.102 nan 4.420 nan 0.000 0.216 82 P C 1.760 179.138 177.300 0.130 0.000 1.150 82 P CA 1.854 65.090 63.100 0.227 0.000 0.843 82 P CB 0.226 32.001 31.700 0.124 0.000 0.787 83 G N -1.138 107.766 108.800 0.174 0.000 2.443 83 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 83 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 83 G C 1.228 175.941 174.900 -0.313 0.000 1.131 83 G CA 0.500 45.587 45.100 -0.022 0.000 0.775 83 G HN 0.151 nan 8.290 nan 0.000 0.547 84 M N 1.713 120.964 119.600 -0.582 0.000 2.568 84 M HA 0.176 4.656 4.480 -0.000 0.000 0.226 84 M C 2.355 178.162 176.300 -0.821 0.000 1.148 84 M CA -0.273 54.594 55.300 -0.722 0.000 1.007 84 M CB -0.345 31.598 32.600 -1.094 0.000 1.651 84 M HN 0.217 nan 8.290 nan 0.000 0.488 85 G N -0.325 107.978 108.800 -0.828 0.000 2.471 85 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 85 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 85 G C 0.834 175.272 174.900 -0.771 0.000 1.125 85 G CA 0.234 44.561 45.100 -1.289 0.000 0.775 85 G HN 0.489 nan 8.290 nan 0.000 0.548 86 S N 0.118 115.534 115.700 -0.473 0.000 2.481 86 S HA 0.141 4.611 4.470 -0.000 0.000 0.276 86 S C 1.265 175.699 174.600 -0.276 0.000 1.247 86 S CA -0.135 57.892 58.200 -0.288 0.000 1.053 86 S CB 1.193 64.277 63.200 -0.193 0.000 0.925 86 S HN 0.490 nan 8.310 nan 0.000 0.491 87 E N 3.510 123.593 120.200 -0.194 0.000 2.118 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 87 E C 1.609 178.164 176.600 -0.075 0.000 0.992 87 E CA 1.545 57.876 56.400 -0.115 0.000 0.804 87 E CB -0.075 29.599 29.700 -0.044 0.000 0.741 87 E HN 0.914 nan 8.360 nan 0.000 0.458 88 E N 0.063 120.220 120.200 -0.071 0.000 2.058 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 88 E C 2.154 178.728 176.600 -0.044 0.000 0.997 88 E CA 1.342 57.713 56.400 -0.048 0.000 0.801 88 E CB -0.018 29.654 29.700 -0.047 0.000 0.746 88 E HN 0.325 nan 8.360 nan 0.000 0.450 89 L N 0.016 121.188 121.223 -0.086 0.000 2.109 89 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 89 L C 2.596 179.425 176.870 -0.069 0.000 1.086 89 L CA 0.870 55.651 54.840 -0.098 0.000 0.760 89 L CB -0.334 41.624 42.059 -0.168 0.000 0.910 89 L HN 0.074 nan 8.230 nan 0.000 0.437 90 R N -0.010 120.450 120.500 -0.067 0.000 2.083 90 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 90 R C 2.316 178.772 176.300 0.259 0.000 1.137 90 R CA 1.285 57.432 56.100 0.078 0.000 0.951 90 R CB -0.510 29.841 30.300 0.085 0.000 0.851 90 R HN 0.333 nan 8.270 nan 0.000 0.434 91 L N 0.479 121.802 121.223 0.167 0.000 2.017 91 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 91 L C 2.459 179.478 176.870 0.248 0.000 1.073 91 L CA 1.502 56.450 54.840 0.181 0.000 0.745 91 L CB -0.534 41.535 42.059 0.017 0.000 0.894 91 L HN 0.250 nan 8.230 nan 0.000 0.432 92 A N -0.264 122.646 122.820 0.150 0.000 1.978 92 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 92 A C 2.374 180.115 177.584 0.262 0.000 1.170 92 A CA 1.894 54.022 52.037 0.152 0.000 0.636 92 A CB -0.720 18.314 19.000 0.056 0.000 0.810 92 A HN 0.657 nan 8.150 nan 0.000 0.448 93 S N -1.298 114.531 115.700 0.215 0.000 2.469 93 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 93 S C 1.125 175.818 174.600 0.155 0.000 0.998 93 S CA 1.009 59.319 58.200 0.183 0.000 0.957 93 S CB -0.704 62.518 63.200 0.037 0.000 0.764 93 S HN 0.405 nan 8.310 nan 0.000 0.514 94 F N 1.824 121.877 119.950 0.173 0.000 2.692 94 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 94 F C 1.650 177.504 175.800 0.089 0.000 1.114 94 F CA -1.029 57.001 58.000 0.050 0.000 1.361 94 F CB -0.668 38.180 39.000 -0.253 0.000 1.063 94 F HN 0.325 nan 8.300 nan 0.000 0.550 95 Y N 0.315 120.757 120.300 0.236 0.000 2.193 95 Y HA -0.242 4.308 4.550 -0.000 0.000 0.285 95 Y C 1.377 177.393 175.900 0.194 0.000 1.166 95 Y CA 1.425 59.627 58.100 0.171 0.000 1.181 95 Y CB -1.155 37.371 38.460 0.109 0.000 0.976 95 Y HN 0.173 nan 8.280 nan 0.000 0.520 96 D N -1.292 118.798 120.400 -0.518 0.000 2.427 96 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 96 D C 0.104 176.417 176.300 0.022 0.000 1.157 96 D CA -0.677 53.124 54.000 -0.331 0.000 0.828 96 D CB -1.144 39.261 40.800 -0.658 0.000 0.974 96 D HN 0.592 nan 8.370 nan 0.000 0.498 97 W N 2.301 123.508 121.300 -0.154 0.000 2.257 97 W HA 0.128 4.788 4.660 0.000 0.000 0.337 97 W C -2.233 174.220 176.519 -0.109 0.000 1.321 97 W CA -1.322 55.888 57.345 -0.225 0.000 1.267 97 W CB 0.619 30.017 29.460 -0.105 0.000 1.187 97 W HN -0.079 nan 8.180 nan 0.000 0.565 98 P HA -0.062 nan 4.420 nan 0.000 0.268 98 P C 0.681 177.789 177.300 -0.319 0.000 1.205 98 P CA 0.393 63.257 63.100 -0.392 0.000 0.771 98 P CB 0.558 31.965 31.700 -0.488 0.000 0.858 99 L N 1.457 122.590 121.223 -0.151 0.000 2.376 99 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 99 L C 1.844 178.657 176.870 -0.095 0.000 1.133 99 L CA 1.436 56.227 54.840 -0.082 0.000 0.816 99 L CB -1.179 40.858 42.059 -0.036 0.000 0.933 99 L HN 0.467 nan 8.230 nan 0.000 0.449 100 T N -2.669 111.800 114.554 -0.141 0.000 3.088 100 T HA 0.264 4.614 4.350 -0.000 0.000 0.259 100 T C 1.018 175.635 174.700 -0.138 0.000 1.122 100 T CA 0.238 62.269 62.100 -0.115 0.000 1.095 100 T CB -0.102 68.700 68.868 -0.109 0.000 0.930 100 T HN 0.220 nan 8.240 nan 0.000 0.508 101 A N 1.289 123.954 122.820 -0.258 0.000 2.448 101 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 101 A C 0.910 178.487 177.584 -0.012 0.000 1.080 101 A CA -0.264 51.604 52.037 -0.282 0.000 0.779 101 A CB 0.238 18.708 19.000 -0.883 0.000 1.026 101 A HN 0.478 nan 8.150 nan 0.000 0.499 102 E N -0.687 119.576 120.200 0.104 0.000 2.572 102 E HA 0.253 4.603 4.350 -0.000 0.000 0.220 102 E C -1.044 175.655 176.600 0.166 0.000 0.945 102 E CA 0.064 56.541 56.400 0.127 0.000 1.070 102 E CB 1.094 30.862 29.700 0.114 0.000 1.090 102 E HN 0.381 nan 8.360 nan 0.000 0.506 103 V N 3.228 123.282 119.914 0.233 0.000 2.588 103 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 103 V C -2.460 173.632 176.094 -0.003 0.000 1.042 103 V CA -2.099 60.252 62.300 0.084 0.000 0.877 103 V CB 1.878 33.698 31.823 -0.005 0.000 0.996 103 V HN -0.003 nan 8.190 nan 0.000 0.425 104 P HA 0.273 nan 4.420 nan 0.000 0.275 104 P C -2.433 174.418 177.300 -0.749 0.000 1.227 104 P CA -1.756 61.155 63.100 -0.315 0.000 0.781 104 P CB 0.976 32.552 31.700 -0.207 0.000 0.906 105 P HA -0.230 nan 4.420 nan 0.000 0.216 105 P C 1.577 178.227 177.300 -1.083 0.000 1.154 105 P CA 1.558 63.675 63.100 -1.640 0.000 0.865 105 P CB -0.019 31.011 31.700 -1.118 0.000 0.789 106 E N -0.624 119.217 120.200 -0.599 0.000 2.077 106 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 106 E C 1.825 178.217 176.600 -0.347 0.000 0.989 106 E CA 1.211 57.385 56.400 -0.377 0.000 0.800 106 E CB -0.591 28.974 29.700 -0.225 0.000 0.746 106 E HN 0.069 nan 8.360 nan 0.000 0.452 107 L N 0.660 121.665 121.223 -0.365 0.000 2.072 107 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 107 L C 2.520 179.170 176.870 -0.367 0.000 1.079 107 L CA 1.068 55.736 54.840 -0.287 0.000 0.752 107 L CB -0.873 41.050 42.059 -0.228 0.000 0.906 107 L HN 0.154 nan 8.230 nan 0.000 0.436 108 L N -1.162 119.721 121.223 -0.566 0.000 2.017 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 108 L C 2.594 179.341 176.870 -0.204 0.000 1.073 108 L CA 1.353 55.901 54.840 -0.487 0.000 0.745 108 L CB -0.756 40.760 42.059 -0.904 0.000 0.894 108 L HN 0.253 nan 8.230 nan 0.000 0.432 109 A N -0.261 122.349 122.820 -0.350 0.000 1.930 109 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 109 A C 2.502 180.039 177.584 -0.077 0.000 1.175 109 A CA 1.515 53.500 52.037 -0.087 0.000 0.627 109 A CB -0.680 18.257 19.000 -0.104 0.000 0.815 109 A HN 0.399 nan 8.150 nan 0.000 0.443 110 A N -0.193 122.546 122.820 -0.135 0.000 1.933 110 A HA 0.203 4.522 4.320 -0.000 0.000 0.218 110 A C 2.200 179.684 177.584 -0.168 0.000 1.175 110 A CA 1.744 53.752 52.037 -0.049 0.000 0.628 110 A CB -0.721 18.265 19.000 -0.025 0.000 0.814 110 A HN 1.101 nan 8.150 nan 0.000 0.444 111 A N -1.906 120.589 122.820 -0.541 0.000 2.276 111 A HA 0.434 4.754 4.320 -0.000 0.000 0.212 111 A C 1.623 178.928 177.584 -0.466 0.000 1.230 111 A CA 1.105 52.393 52.037 -1.248 0.000 0.844 111 A CB -0.946 17.453 19.000 -1.001 0.000 0.860 111 A HN 1.848 nan 8.150 nan 0.000 0.486 112 G N -2.004 106.738 108.800 -0.097 0.000 2.176 112 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 112 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 112 G C -0.105 174.728 174.900 -0.111 0.000 0.986 112 G CA -0.037 45.048 45.100 -0.025 0.000 0.643 112 G HN 0.306 nan 8.290 nan 0.000 0.522 113 F N 1.209 121.227 119.950 0.113 0.000 2.385 113 F HA 0.713 5.240 4.527 -0.000 0.000 0.336 113 F C 0.696 176.619 175.800 0.204 0.000 1.100 113 F CA -1.297 56.739 58.000 0.061 0.000 1.116 113 F CB 0.766 39.771 39.000 0.009 0.000 1.166 113 F HN 0.197 nan 8.300 nan 0.000 0.511 114 F N -0.499 119.588 119.950 0.228 0.000 2.556 114 F HA 0.496 5.023 4.527 -0.000 0.000 0.327 114 F C -0.364 175.270 175.800 -0.276 0.000 1.059 114 F CA -1.268 56.699 58.000 -0.055 0.000 0.953 114 F CB 0.747 39.681 39.000 -0.110 0.000 1.227 114 F HN 0.510 nan 8.300 nan 0.000 0.478 115 H N 0.984 119.563 119.070 -0.819 0.000 2.646 115 H HA 0.141 4.696 4.556 -0.000 0.000 0.325 115 H C 0.814 176.101 175.328 -0.069 0.000 1.075 115 H CA 0.285 55.956 56.048 -0.629 0.000 1.421 115 H CB 1.765 30.992 29.762 -0.892 0.000 1.461 115 H HN 0.982 nan 8.280 nan 0.000 0.525 116 T N 0.876 115.322 114.554 -0.182 0.000 3.023 116 T HA 0.097 4.447 4.350 -0.000 0.000 0.266 116 T C 1.452 176.001 174.700 -0.252 0.000 1.093 116 T CA 0.592 62.671 62.100 -0.034 0.000 1.129 116 T CB 0.176 69.086 68.868 0.070 0.000 0.899 116 T HN 0.860 nan 8.240 nan 0.000 0.491 117 G N 0.913 109.115 108.800 -0.997 0.000 2.159 117 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.227 117 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.227 117 G C -0.158 174.266 174.900 -0.794 0.000 0.986 117 G CA -0.099 44.441 45.100 -0.933 0.000 0.651 117 G HN 0.722 nan 8.290 nan 0.000 0.523 118 H N 0.506 119.384 119.070 -0.320 0.000 2.708 118 H HA 0.486 5.042 4.556 -0.000 0.000 0.320 118 H C 0.933 176.287 175.328 0.044 0.000 0.991 118 H CA -0.003 55.996 56.048 -0.082 0.000 1.243 118 H CB 1.413 31.137 29.762 -0.064 0.000 1.446 118 H HN 0.390 nan 8.280 nan 0.000 0.502 119 Q N 1.040 120.909 119.800 0.114 0.000 1.520 119 Q HA -0.272 4.068 4.340 -0.000 0.000 0.380 119 Q C 0.460 176.485 176.000 0.042 0.000 0.930 119 Q CA 2.055 57.881 55.803 0.037 0.000 0.725 119 Q CB -0.624 28.125 28.738 0.017 0.000 4.230 119 Q HN 0.886 nan 8.270 nan 0.000 0.635 120 D N 0.227 120.586 120.400 -0.068 0.000 2.615 120 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 120 D C -0.784 175.740 176.300 0.374 0.000 1.233 120 D CA -0.090 53.793 54.000 -0.195 0.000 0.829 120 D CB -0.069 40.454 40.800 -0.462 0.000 1.024 120 D HN 0.254 nan 8.370 nan 0.000 0.490 121 K N 0.399 121.010 120.400 0.350 0.000 2.322 121 K HA 0.368 4.688 4.320 -0.000 0.000 0.283 121 K C 0.170 176.964 176.600 0.322 0.000 1.042 121 K CA -0.505 55.948 56.287 0.277 0.000 0.958 121 K CB 1.884 34.460 32.500 0.126 0.000 0.984 121 K HN 0.131 nan 8.250 nan 0.000 0.473 122 V N 0.048 120.080 119.914 0.196 0.000 3.040 122 V HA 0.643 4.763 4.120 -0.000 0.000 0.312 122 V C -0.697 175.277 176.094 -0.200 0.000 1.115 122 V CA -1.182 61.116 62.300 -0.003 0.000 0.998 122 V CB 2.106 33.977 31.823 0.081 0.000 1.042 122 V HN 0.715 nan 8.190 nan 0.000 0.433 123 R N 0.956 121.125 120.500 -0.552 0.000 2.744 123 R HA 0.612 4.952 4.340 -0.000 0.000 0.279 123 R C -1.142 174.931 176.300 -0.378 0.000 0.977 123 R CA -0.445 55.309 56.100 -0.577 0.000 0.906 123 R CB 1.987 31.702 30.300 -0.975 0.000 1.197 123 R HN 1.036 nan 8.270 nan 0.000 0.463 124 C N 3.955 123.195 119.300 -0.099 0.000 2.593 124 C HA 0.185 4.645 4.460 -0.000 0.000 0.409 124 C C 2.057 177.167 174.990 0.200 0.000 1.304 124 C CA -0.570 58.379 59.018 -0.114 0.000 2.007 124 C CB -0.874 26.697 27.740 -0.280 0.000 2.614 124 C HN 0.921 nan 8.230 nan 0.000 0.585 125 F N 4.157 124.261 119.950 0.258 0.000 2.216 125 F HA 0.034 4.560 4.527 -0.000 0.000 0.300 125 F C 1.386 177.350 175.800 0.273 0.000 1.085 125 F CA 1.224 59.430 58.000 0.344 0.000 1.326 125 F CB -0.918 38.105 39.000 0.038 0.000 1.027 125 F HN 0.588 nan 8.300 nan 0.000 0.497 126 F N 1.580 120.939 119.950 -0.986 0.000 2.104 126 F HA -0.043 4.483 4.527 -0.000 0.000 0.288 126 F C 2.668 178.380 175.800 -0.145 0.000 1.107 126 F CA 1.670 59.256 58.000 -0.689 0.000 1.208 126 F CB -0.783 37.761 39.000 -0.759 0.000 1.033 126 F HN 0.226 nan 8.300 nan 0.000 0.478 127 C N -2.075 117.365 119.300 0.233 0.000 2.594 127 C HA 0.161 4.621 4.460 -0.000 0.000 0.265 127 C C 1.289 176.360 174.990 0.134 0.000 1.351 127 C CA -0.181 58.964 59.018 0.211 0.000 1.744 127 C CB -1.765 26.126 27.740 0.251 0.000 1.890 127 C HN 0.673 nan 8.230 nan 0.000 0.551 128 Y N 1.426 121.690 120.300 -0.060 0.000 4.753 128 Y HA -0.163 4.387 4.550 -0.000 0.000 0.232 128 Y C 1.040 176.799 175.900 -0.235 0.000 1.029 128 Y CA 0.470 58.539 58.100 -0.052 0.000 1.996 128 Y CB -1.541 36.924 38.460 0.008 0.000 1.602 128 Y HN 0.613 nan 8.280 nan 0.000 0.621 129 G N 1.123 109.582 108.800 -0.568 0.000 2.272 129 G HA2 0.410 4.370 3.960 -0.000 0.000 0.247 129 G HA3 0.410 4.370 3.960 -0.000 0.000 0.247 129 G C 0.653 175.165 174.900 -0.647 0.000 1.272 129 G CA 0.225 44.484 45.100 -1.401 0.000 0.921 129 G HN 0.902 nan 8.290 nan 0.000 0.495 130 G N 1.253 109.879 108.800 -0.290 0.000 2.368 130 G HA2 0.576 4.536 3.960 -0.000 0.000 0.320 130 G HA3 0.576 4.536 3.960 -0.000 0.000 0.320 130 G C -0.465 174.430 174.900 -0.008 0.000 1.158 130 G CA -0.592 44.424 45.100 -0.139 0.000 0.912 130 G HN 0.605 nan 8.290 nan 0.000 0.456 131 L N 1.409 122.599 121.223 -0.054 0.000 2.371 131 L HA 0.693 5.033 4.340 -0.000 0.000 0.262 131 L C -0.041 176.737 176.870 -0.153 0.000 1.006 131 L CA -0.898 53.805 54.840 -0.229 0.000 0.818 131 L CB 2.564 44.402 42.059 -0.368 0.000 1.354 131 L HN 0.809 nan 8.230 nan 0.000 0.415 132 Q N -0.572 119.008 119.800 -0.366 0.000 2.814 132 Q HA 0.479 4.819 4.340 -0.000 0.000 0.322 132 Q C -0.771 175.008 176.000 -0.367 0.000 0.888 132 Q CA -0.887 54.803 55.803 -0.188 0.000 0.768 132 Q CB 1.813 30.509 28.738 -0.071 0.000 1.443 132 Q HN 0.447 nan 8.270 nan 0.000 0.497 133 S N -0.874 114.752 115.700 -0.123 0.000 3.711 133 S HA -0.164 4.306 4.470 -0.000 0.000 0.374 133 S C -1.019 173.515 174.600 -0.109 0.000 0.969 133 S CA 0.787 58.927 58.200 -0.100 0.000 1.198 133 S CB -1.724 61.397 63.200 -0.131 0.000 0.903 133 S HN 0.450 nan 8.310 nan 0.000 0.493 134 W N 1.863 123.161 121.300 -0.002 0.000 2.253 134 W HA 0.477 5.137 4.660 -0.000 0.000 0.322 134 W C 0.825 177.365 176.519 0.033 0.000 1.342 134 W CA -0.266 57.103 57.345 0.039 0.000 1.218 134 W CB 0.445 29.976 29.460 0.117 0.000 1.205 134 W HN 0.146 nan 8.180 nan 0.000 0.551 135 K N 2.189 122.736 120.400 0.245 0.000 2.208 135 K HA 0.378 4.698 4.320 -0.000 0.000 0.247 135 K C 0.059 176.766 176.600 0.177 0.000 0.953 135 K CA -1.300 55.081 56.287 0.157 0.000 0.837 135 K CB 1.348 33.901 32.500 0.089 0.000 1.131 135 K HN 0.313 nan 8.250 nan 0.000 0.431 136 R N 0.775 121.349 120.500 0.124 0.000 2.537 136 R HA -0.066 4.274 4.340 -0.000 0.000 0.281 136 R C 0.494 176.860 176.300 0.110 0.000 0.988 136 R CA 1.751 57.916 56.100 0.108 0.000 1.077 136 R CB -0.317 30.027 30.300 0.074 0.000 0.932 136 R HN 0.899 nan 8.270 nan 0.000 0.409 137 G N 3.075 111.943 108.800 0.113 0.000 2.205 137 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 137 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 137 G C -0.282 174.710 174.900 0.153 0.000 0.980 137 G CA 0.318 45.485 45.100 0.113 0.000 0.632 137 G HN 0.713 nan 8.290 nan 0.000 0.533 138 D N 1.132 121.655 120.400 0.206 0.000 2.493 138 D HA 0.411 5.051 4.640 -0.000 0.000 0.240 138 D C 0.174 176.661 176.300 0.311 0.000 1.142 138 D CA 0.408 54.580 54.000 0.287 0.000 0.872 138 D CB 1.003 42.063 40.800 0.434 0.000 1.173 138 D HN 0.375 nan 8.370 nan 0.000 0.467 139 D N 2.583 123.173 120.400 0.315 0.000 2.373 139 D HA 0.233 4.873 4.640 -0.000 0.000 0.227 139 D C -1.852 174.714 176.300 0.443 0.000 1.091 139 D CA -1.968 52.224 54.000 0.319 0.000 0.840 139 D CB 1.529 42.512 40.800 0.304 0.000 1.060 139 D HN -0.029 nan 8.370 nan 0.000 0.502 140 P HA -0.129 nan 4.420 nan 0.000 0.216 140 P C 0.913 178.588 177.300 0.625 0.000 1.153 140 P CA 1.180 64.553 63.100 0.455 0.000 0.858 140 P CB 0.054 31.785 31.700 0.051 0.000 0.789 141 W N -0.448 121.143 121.300 0.485 0.000 2.335 141 W HA -0.187 4.473 4.660 -0.000 0.000 0.311 141 W C 2.488 179.376 176.519 0.616 0.000 1.213 141 W CA 1.425 59.045 57.345 0.458 0.000 1.274 141 W CB -1.395 28.162 29.460 0.162 0.000 1.148 141 W HN -0.080 nan 8.180 nan 0.000 0.498 142 T N -0.016 115.019 114.554 0.801 0.000 2.746 142 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 142 T C 1.477 176.400 174.700 0.373 0.000 1.039 142 T CA 1.456 63.868 62.100 0.519 0.000 1.142 142 T CB -0.297 68.783 68.868 0.353 0.000 0.866 142 T HN 0.041 nan 8.240 nan 0.000 0.444 143 E N 0.638 121.114 120.200 0.460 0.000 2.077 143 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 143 E C 1.951 178.892 176.600 0.569 0.000 0.989 143 E CA 1.151 57.808 56.400 0.428 0.000 0.800 143 E CB -0.518 29.427 29.700 0.408 0.000 0.746 143 E HN 0.687 nan 8.360 nan 0.000 0.452 144 H N 0.031 119.517 119.070 0.694 0.000 2.352 144 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 144 H C 1.943 177.570 175.328 0.499 0.000 1.097 144 H CA 1.344 57.870 56.048 0.797 0.000 1.311 144 H CB 0.245 30.487 29.762 0.799 0.000 1.377 144 H HN 0.196 nan 8.280 nan 0.000 0.504 145 A N 0.685 123.824 122.820 0.531 0.000 1.929 145 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 145 A C 2.222 179.813 177.584 0.013 0.000 1.176 145 A CA 1.310 53.496 52.037 0.248 0.000 0.628 145 A CB -0.385 18.695 19.000 0.133 0.000 0.816 145 A HN 0.387 nan 8.150 nan 0.000 0.444 146 K N -1.520 118.812 120.400 -0.113 0.000 2.063 146 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 146 K C 1.642 177.871 176.600 -0.620 0.000 1.048 146 K CA 1.873 57.885 56.287 -0.459 0.000 0.928 146 K CB -0.217 31.881 32.500 -0.669 0.000 0.713 146 K HN 0.717 nan 8.250 nan 0.000 0.442 147 W N -1.105 119.995 121.300 -0.334 0.000 2.735 147 W HA 0.162 4.822 4.660 -0.000 0.000 0.264 147 W C 0.094 176.197 176.519 -0.693 0.000 1.233 147 W CA -0.598 56.309 57.345 -0.730 0.000 1.408 147 W CB 0.543 29.176 29.460 -1.378 0.000 1.038 147 W HN -0.119 nan 8.180 nan 0.000 0.603 148 F N 0.654 120.866 119.950 0.436 0.000 2.564 148 F HA 0.350 4.877 4.527 -0.000 0.000 0.329 148 F C -1.823 174.150 175.800 0.288 0.000 1.458 148 F CA -3.017 55.208 58.000 0.376 0.000 1.117 148 F CB -0.225 39.057 39.000 0.470 0.000 1.383 148 F HN -0.279 nan 8.300 nan 0.000 0.571 149 P HA -0.151 nan 4.420 nan 0.000 0.219 149 P C 1.338 178.739 177.300 0.168 0.000 1.146 149 P CA 1.406 64.607 63.100 0.168 0.000 0.808 149 P CB 0.168 31.916 31.700 0.079 0.000 0.779 150 S N -1.945 113.877 115.700 0.203 0.000 2.593 150 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 150 S C 0.970 175.671 174.600 0.168 0.000 0.966 150 S CA -0.486 57.811 58.200 0.162 0.000 0.914 150 S CB -1.599 61.697 63.200 0.159 0.000 0.776 150 S HN 0.181 nan 8.310 nan 0.000 0.523 151 C N 2.839 122.273 119.300 0.223 0.000 2.592 151 C HA 0.170 4.630 4.460 -0.000 0.000 0.408 151 C C 1.769 176.738 174.990 -0.034 0.000 1.436 151 C CA -0.024 59.110 59.018 0.194 0.000 1.595 151 C CB -0.892 27.041 27.740 0.322 0.000 2.487 151 C HN 0.694 nan 8.230 nan 0.000 0.610 152 Q N 3.276 122.925 119.800 -0.251 0.000 2.230 152 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 152 Q C 1.526 177.197 176.000 -0.548 0.000 0.963 152 Q CA 1.388 56.927 55.803 -0.441 0.000 0.866 152 Q CB -0.055 28.383 28.738 -0.500 0.000 0.931 152 Q HN 0.979 nan 8.270 nan 0.000 0.452 153 F N 1.138 120.565 119.950 -0.871 0.000 2.128 153 F HA -0.171 4.356 4.527 -0.000 0.000 0.295 153 F C 1.800 177.513 175.800 -0.146 0.000 1.100 153 F CA 0.862 58.608 58.000 -0.423 0.000 1.260 153 F CB -0.336 38.506 39.000 -0.265 0.000 1.009 153 F HN 0.066 nan 8.300 nan 0.000 0.476 154 L N 0.756 121.811 121.223 -0.280 0.000 1.990 154 L HA -0.220 4.119 4.340 -0.000 0.000 0.213 154 L C 2.147 178.823 176.870 -0.324 0.000 1.072 154 L CA 2.052 56.706 54.840 -0.310 0.000 0.755 154 L CB -1.133 40.758 42.059 -0.281 0.000 0.889 154 L HN 0.287 nan 8.230 nan 0.000 0.432 155 L N -0.793 120.300 121.223 -0.216 0.000 2.012 155 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 155 L C 2.853 179.592 176.870 -0.220 0.000 1.073 155 L CA 1.596 56.337 54.840 -0.166 0.000 0.748 155 L CB -0.568 41.434 42.059 -0.096 0.000 0.891 155 L HN 0.272 nan 8.230 nan 0.000 0.431 156 R N -0.555 119.792 120.500 -0.255 0.000 2.081 156 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 156 R C 2.463 178.582 176.300 -0.302 0.000 1.131 156 R CA 1.754 57.719 56.100 -0.225 0.000 0.960 156 R CB -0.265 29.931 30.300 -0.173 0.000 0.856 156 R HN 0.352 nan 8.270 nan 0.000 0.436 157 S N 0.349 115.757 115.700 -0.487 0.000 2.362 157 S HA 0.016 4.486 4.470 -0.000 0.000 0.221 157 S C 1.600 175.817 174.600 -0.640 0.000 1.032 157 S CA 0.802 58.647 58.200 -0.592 0.000 0.973 157 S CB 0.142 62.815 63.200 -0.879 0.000 0.849 157 S HN 0.176 nan 8.310 nan 0.000 0.465 158 K N 0.629 120.609 120.400 -0.700 0.000 2.354 158 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 158 K C 0.924 177.324 176.600 -0.334 0.000 1.045 158 K CA 0.538 56.396 56.287 -0.716 0.000 1.026 158 K CB 0.364 32.256 32.500 -1.013 0.000 0.866 158 K HN 0.424 nan 8.250 nan 0.000 0.530 159 G N 1.614 110.282 108.800 -0.219 0.000 2.712 159 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.686 159 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.686 159 G C 0.211 175.104 174.900 -0.011 0.000 1.321 159 G CA -0.092 44.947 45.100 -0.102 0.000 0.813 159 G HN 0.177 nan 8.290 nan 0.000 0.599 160 R N 0.020 120.513 120.500 -0.012 0.000 2.120 160 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 160 R C 2.049 178.378 176.300 0.049 0.000 1.123 160 R CA 2.130 58.241 56.100 0.019 0.000 0.975 160 R CB -0.243 30.053 30.300 -0.007 0.000 0.866 160 R HN 0.631 nan 8.270 nan 0.000 0.446 161 D N -0.201 120.217 120.400 0.031 0.000 2.097 161 D HA -0.195 4.444 4.640 -0.000 0.000 0.195 161 D C 1.454 177.810 176.300 0.094 0.000 0.989 161 D CA 1.111 55.135 54.000 0.041 0.000 0.827 161 D CB -0.341 40.468 40.800 0.014 0.000 0.966 161 D HN 0.175 nan 8.370 nan 0.000 0.456 162 F N 1.216 121.138 119.950 -0.046 0.000 2.095 162 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 162 F C 2.107 177.895 175.800 -0.020 0.000 1.104 162 F CA 1.152 59.122 58.000 -0.051 0.000 1.232 162 F CB -0.327 38.605 39.000 -0.113 0.000 0.987 162 F HN -0.180 nan 8.300 nan 0.000 0.475 163 V N 0.397 120.321 119.914 0.017 0.000 2.358 163 V HA -0.323 3.796 4.120 -0.000 0.000 0.246 163 V C 2.581 178.611 176.094 -0.107 0.000 1.047 163 V CA 2.289 64.545 62.300 -0.074 0.000 1.035 163 V CB -1.131 30.731 31.823 0.064 0.000 0.658 163 V HN 0.521 nan 8.190 nan 0.000 0.452 164 H N 0.565 119.571 119.070 -0.107 0.000 2.352 164 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 164 H C 2.615 177.857 175.328 -0.142 0.000 1.097 164 H CA 2.184 58.173 56.048 -0.099 0.000 1.311 164 H CB -0.001 29.724 29.762 -0.062 0.000 1.377 164 H HN 0.537 nan 8.280 nan 0.000 0.504 165 S N -0.172 115.488 115.700 -0.066 0.000 2.382 165 S HA -0.086 4.383 4.470 -0.000 0.000 0.228 165 S C 2.358 176.794 174.600 -0.272 0.000 1.027 165 S CA 1.385 59.501 58.200 -0.141 0.000 0.991 165 S CB -0.718 62.420 63.200 -0.104 0.000 0.823 165 S HN 0.202 nan 8.310 nan 0.000 0.469 166 V N 1.813 121.493 119.914 -0.390 0.000 2.358 166 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 166 V C 2.987 178.889 176.094 -0.320 0.000 1.047 166 V CA 1.767 63.830 62.300 -0.396 0.000 1.035 166 V CB -0.769 30.742 31.823 -0.520 0.000 0.658 166 V HN 0.498 nan 8.190 nan 0.000 0.452 167 Q N -0.319 119.299 119.800 -0.303 0.000 2.224 167 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 167 Q C 2.182 178.014 176.000 -0.281 0.000 0.970 167 Q CA 1.332 56.968 55.803 -0.279 0.000 0.865 167 Q CB -0.104 28.481 28.738 -0.255 0.000 0.922 167 Q HN 0.698 nan 8.270 nan 0.000 0.445 168 E N 0.006 120.014 120.200 -0.321 0.000 2.230 168 E HA -0.055 4.294 4.350 -0.000 0.000 0.192 168 E C 0.495 176.918 176.600 -0.295 0.000 0.987 168 E CA 0.755 56.988 56.400 -0.278 0.000 0.841 168 E CB 0.314 29.849 29.700 -0.275 0.000 0.783 168 E HN 0.288 nan 8.360 nan 0.000 0.481 169 T N 0.834 115.186 114.554 -0.337 0.000 4.309 169 T HA 0.039 4.389 4.350 -0.000 0.000 0.242 169 T C 0.043 174.427 174.700 -0.525 0.000 1.142 169 T CA -0.559 61.259 62.100 -0.470 0.000 1.042 169 T CB -1.030 67.647 68.868 -0.318 0.000 1.366 169 T HN 0.168 nan 8.240 nan 0.000 0.942 170 H N 0.000 118.976 119.070 -0.156 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 170 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496