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 1oy7_1_B DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQETH DATA SEQUENCE S 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 0.000 177.596 177.584 0.020 0.000 1.274 71 A CA 0.000 52.049 52.037 0.020 0.000 0.836 71 A CB 0.000 19.011 19.000 0.019 0.000 0.831 72 G N 0.708 109.521 108.800 0.023 0.000 2.443 72 G HA2 0.672 4.633 3.960 0.001 0.000 0.188 72 G HA3 0.672 4.633 3.960 0.001 0.000 0.188 72 G C 0.832 175.747 174.900 0.025 0.000 1.654 72 G CA 0.878 45.992 45.100 0.022 0.000 0.685 72 G HN 1.987 nan 8.290 nan 0.000 0.694 73 A N -0.144 122.693 122.820 0.029 0.000 2.406 73 A HA 0.601 4.922 4.320 0.001 0.000 0.243 73 A C -0.031 177.575 177.584 0.037 0.000 1.082 73 A CA 0.516 52.572 52.037 0.032 0.000 0.786 73 A CB 0.218 19.238 19.000 0.034 0.000 1.029 73 A HN 0.319 nan 8.150 nan 0.000 0.495 74 T N 1.599 116.177 114.554 0.040 0.000 2.841 74 T HA 0.416 4.766 4.350 0.001 0.000 0.283 74 T C -0.336 174.399 174.700 0.057 0.000 1.000 74 T CA -0.412 61.715 62.100 0.046 0.000 0.977 74 T CB 0.730 69.623 68.868 0.041 0.000 0.979 74 T HN 0.467 nan 8.240 nan 0.000 0.446 75 L N 3.571 124.836 121.223 0.071 0.000 2.601 75 L HA 0.143 4.483 4.340 0.001 0.000 0.277 75 L C 0.744 177.672 176.870 0.097 0.000 1.219 75 L CA 0.622 55.518 54.840 0.094 0.000 0.915 75 L CB -0.133 41.994 42.059 0.113 0.000 1.160 75 L HN 0.653 nan 8.230 nan 0.000 0.494 76 S N 5.110 120.864 115.700 0.090 0.000 2.572 76 S HA 0.216 4.687 4.470 0.001 0.000 0.279 76 S C 1.334 176.012 174.600 0.130 0.000 1.341 76 S CA -0.450 57.797 58.200 0.078 0.000 1.043 76 S CB 0.700 63.922 63.200 0.036 0.000 0.887 76 S HN 0.538 nan 8.310 nan 0.000 0.516 77 R N 0.978 121.552 120.500 0.124 0.000 2.254 77 R HA 0.104 4.445 4.340 0.001 0.000 0.195 77 R C 1.164 177.587 176.300 0.205 0.000 0.957 77 R CA 0.036 56.264 56.100 0.213 0.000 1.024 77 R CB 0.039 30.434 30.300 0.158 0.000 0.952 77 R HN 0.670 nan 8.270 nan 0.000 0.484 78 G N 2.871 111.685 108.800 0.022 0.000 2.380 78 G HA2 0.246 4.206 3.960 0.001 0.000 0.262 78 G HA3 0.246 4.206 3.960 0.001 0.000 0.262 78 G C -2.429 172.210 174.900 -0.435 0.000 1.243 78 G CA -0.875 44.172 45.100 -0.089 0.000 0.865 78 G HN -0.059 nan 8.290 nan 0.000 0.513 79 P HA 0.159 nan 4.420 nan 0.000 0.268 79 P C 0.929 177.997 177.300 -0.386 0.000 1.205 79 P CA 0.071 62.688 63.100 -0.806 0.000 0.771 79 P CB 1.110 32.756 31.700 -0.090 0.000 0.858 80 A N 3.008 125.612 122.820 -0.360 0.000 1.940 80 A HA -0.134 4.187 4.320 0.001 0.000 0.219 80 A C 0.781 178.363 177.584 -0.003 0.000 1.176 80 A CA 1.485 53.422 52.037 -0.167 0.000 0.631 80 A CB -0.789 18.161 19.000 -0.083 0.000 0.814 80 A HN 0.522 nan 8.150 nan 0.000 0.446 81 F N -0.860 119.076 119.950 -0.022 0.000 2.872 81 F HA 0.462 4.989 4.527 0.001 0.000 0.365 81 F C -2.676 173.171 175.800 0.078 0.000 1.296 81 F CA -3.266 54.743 58.000 0.015 0.000 1.199 81 F CB 1.157 40.200 39.000 0.071 0.000 1.687 81 F HN -0.052 nan 8.300 nan 0.000 0.604 82 P HA -0.096 nan 4.420 nan 0.000 0.216 82 P C 1.828 179.162 177.300 0.058 0.000 1.150 82 P CA 1.989 65.210 63.100 0.201 0.000 0.843 82 P CB 0.212 31.990 31.700 0.129 0.000 0.787 83 G N -0.413 108.441 108.800 0.090 0.000 2.469 83 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 83 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 83 G C 1.219 175.826 174.900 -0.488 0.000 1.150 83 G CA 0.806 45.827 45.100 -0.133 0.000 0.763 83 G HN 0.179 nan 8.290 nan 0.000 0.561 84 M N 1.870 120.948 119.600 -0.870 0.000 2.639 84 M HA 0.152 4.633 4.480 0.001 0.000 0.220 84 M C 2.286 178.090 176.300 -0.828 0.000 1.155 84 M CA -0.070 54.696 55.300 -0.890 0.000 1.003 84 M CB -0.325 31.516 32.600 -1.264 0.000 1.725 84 M HN 0.224 nan 8.290 nan 0.000 0.489 85 G N -0.178 108.163 108.800 -0.766 0.000 2.744 85 G HA2 -0.051 3.910 3.960 0.001 0.000 0.211 85 G HA3 -0.051 3.910 3.960 0.001 0.000 0.211 85 G C 0.717 175.159 174.900 -0.764 0.000 1.143 85 G CA 0.207 44.640 45.100 -1.111 0.000 0.788 85 G HN 0.495 nan 8.290 nan 0.000 0.534 86 S N -0.524 114.871 115.700 -0.508 0.000 2.489 86 S HA 0.281 4.751 4.470 0.001 0.000 0.291 86 S C 0.991 175.420 174.600 -0.285 0.000 1.151 86 S CA -0.319 57.692 58.200 -0.314 0.000 1.082 86 S CB 2.079 65.156 63.200 -0.205 0.000 1.019 86 S HN 0.322 nan 8.310 nan 0.000 0.492 87 E N 2.356 122.446 120.200 -0.183 0.000 2.110 87 E HA -0.184 4.167 4.350 0.001 0.000 0.193 87 E C 1.467 178.021 176.600 -0.077 0.000 0.988 87 E CA 1.041 57.375 56.400 -0.110 0.000 0.804 87 E CB -0.051 29.631 29.700 -0.031 0.000 0.745 87 E HN 0.795 nan 8.360 nan 0.000 0.458 88 E N 0.592 120.747 120.200 -0.075 0.000 2.077 88 E HA -0.182 4.169 4.350 0.001 0.000 0.193 88 E C 2.245 178.805 176.600 -0.066 0.000 0.989 88 E CA 0.851 57.219 56.400 -0.054 0.000 0.800 88 E CB -0.115 29.555 29.700 -0.050 0.000 0.746 88 E HN 0.381 nan 8.360 nan 0.000 0.452 89 L N -0.092 121.059 121.223 -0.119 0.000 2.056 89 L HA -0.134 4.207 4.340 0.001 0.000 0.207 89 L C 2.752 179.536 176.870 -0.143 0.000 1.078 89 L CA 1.068 55.816 54.840 -0.154 0.000 0.749 89 L CB -0.541 41.379 42.059 -0.232 0.000 0.901 89 L HN 0.012 nan 8.230 nan 0.000 0.433 90 R N 0.168 120.586 120.500 -0.137 0.000 2.091 90 R HA -0.145 4.196 4.340 0.001 0.000 0.238 90 R C 2.338 178.711 176.300 0.122 0.000 1.136 90 R CA 1.189 57.272 56.100 -0.028 0.000 0.959 90 R CB -0.427 29.883 30.300 0.016 0.000 0.856 90 R HN 0.352 nan 8.270 nan 0.000 0.437 91 L N 0.474 121.768 121.223 0.118 0.000 2.083 91 L HA -0.134 4.207 4.340 0.001 0.000 0.209 91 L C 2.324 179.317 176.870 0.205 0.000 1.083 91 L CA 1.302 56.261 54.840 0.198 0.000 0.752 91 L CB -0.464 41.633 42.059 0.063 0.000 0.899 91 L HN 0.221 nan 8.230 nan 0.000 0.433 92 A N -0.402 122.471 122.820 0.089 0.000 1.972 92 A HA -0.212 4.109 4.320 0.001 0.000 0.219 92 A C 2.400 180.059 177.584 0.124 0.000 1.169 92 A CA 1.657 53.739 52.037 0.075 0.000 0.635 92 A CB -0.605 18.384 19.000 -0.017 0.000 0.810 92 A HN 0.626 nan 8.150 nan 0.000 0.446 93 S N -1.119 114.611 115.700 0.050 0.000 2.469 93 S HA -0.058 4.412 4.470 0.001 0.000 0.238 93 S C 1.038 175.677 174.600 0.064 0.000 0.998 93 S CA 0.872 59.081 58.200 0.014 0.000 0.957 93 S CB -0.698 62.433 63.200 -0.116 0.000 0.764 93 S HN 0.370 nan 8.310 nan 0.000 0.514 94 F N 2.000 122.082 119.950 0.219 0.000 2.664 94 F HA 0.263 4.791 4.527 0.001 0.000 0.301 94 F C 1.571 177.502 175.800 0.218 0.000 1.126 94 F CA -1.105 56.991 58.000 0.159 0.000 1.373 94 F CB -0.815 38.097 39.000 -0.146 0.000 1.042 94 F HN 0.364 nan 8.300 nan 0.000 0.535 95 Y N 0.585 121.022 120.300 0.228 0.000 2.315 95 Y HA -0.182 4.369 4.550 0.001 0.000 0.288 95 Y C 1.097 177.118 175.900 0.202 0.000 1.154 95 Y CA 1.281 59.485 58.100 0.173 0.000 1.229 95 Y CB -0.920 37.603 38.460 0.104 0.000 0.980 95 Y HN 0.213 nan 8.280 nan 0.000 0.540 96 D N -1.616 118.478 120.400 -0.509 0.000 2.696 96 D HA -0.029 4.611 4.640 0.001 0.000 0.269 96 D C -0.228 176.111 176.300 0.065 0.000 1.319 96 D CA -0.709 53.056 54.000 -0.393 0.000 0.826 96 D CB -1.263 39.079 40.800 -0.764 0.000 1.086 96 D HN 0.550 nan 8.370 nan 0.000 0.481 97 W N 2.658 123.937 121.300 -0.036 0.000 2.322 97 W HA 0.211 4.872 4.660 0.001 0.000 0.328 97 W C -2.277 174.206 176.519 -0.061 0.000 1.395 97 W CA -1.532 55.763 57.345 -0.084 0.000 1.267 97 W CB 0.646 30.109 29.460 0.004 0.000 1.259 97 W HN -0.095 nan 8.180 nan 0.000 0.560 98 P HA -0.117 nan 4.420 nan 0.000 0.261 98 P C 0.667 177.735 177.300 -0.386 0.000 1.183 98 P CA 0.268 63.129 63.100 -0.400 0.000 0.761 98 P CB 0.504 31.922 31.700 -0.471 0.000 0.785 99 L N 2.897 124.014 121.223 -0.178 0.000 2.089 99 L HA -0.239 4.101 4.340 0.001 0.000 0.213 99 L C 2.334 179.131 176.870 -0.121 0.000 1.079 99 L CA 2.611 57.387 54.840 -0.106 0.000 0.758 99 L CB -1.938 40.088 42.059 -0.055 0.000 0.891 99 L HN 0.457 nan 8.230 nan 0.000 0.433 100 T N -3.105 111.359 114.554 -0.149 0.000 3.085 100 T HA 0.197 4.548 4.350 0.001 0.000 0.263 100 T C 0.923 175.538 174.700 -0.142 0.000 1.127 100 T CA 0.335 62.364 62.100 -0.119 0.000 1.103 100 T CB -0.404 68.403 68.868 -0.102 0.000 0.921 100 T HN 0.242 nan 8.240 nan 0.000 0.510 101 A N 1.976 124.635 122.820 -0.268 0.000 2.310 101 A HA 0.390 4.710 4.320 0.001 0.000 0.300 101 A C 0.632 178.177 177.584 -0.064 0.000 1.269 101 A CA -0.673 51.210 52.037 -0.256 0.000 0.909 101 A CB 0.201 18.766 19.000 -0.724 0.000 1.144 101 A HN 0.430 nan 8.150 nan 0.000 0.540 102 E N 2.377 122.609 120.200 0.053 0.000 2.336 102 E HA 0.181 4.531 4.350 0.001 0.000 0.214 102 E C -0.806 175.870 176.600 0.127 0.000 1.144 102 E CA 0.090 56.538 56.400 0.080 0.000 1.294 102 E CB 0.275 30.008 29.700 0.055 0.000 1.263 102 E HN 0.378 nan 8.360 nan 0.000 0.439 103 V N 2.671 122.702 119.914 0.194 0.000 2.448 103 V HA 0.256 4.376 4.120 0.001 0.000 0.295 103 V C -2.324 173.781 176.094 0.019 0.000 1.025 103 V CA -2.298 60.059 62.300 0.095 0.000 0.859 103 V CB 1.846 33.693 31.823 0.040 0.000 0.988 103 V HN 0.079 nan 8.190 nan 0.000 0.431 104 P HA 0.234 nan 4.420 nan 0.000 0.271 104 P C -2.231 174.767 177.300 -0.503 0.000 1.220 104 P CA -1.515 61.473 63.100 -0.188 0.000 0.768 104 P CB 0.399 32.020 31.700 -0.131 0.000 0.848 105 P HA -0.210 nan 4.420 nan 0.000 0.217 105 P C 1.068 177.847 177.300 -0.868 0.000 1.148 105 P CA 1.517 63.844 63.100 -1.288 0.000 0.828 105 P CB 0.046 31.205 31.700 -0.901 0.000 0.783 106 E N -0.698 119.230 120.200 -0.454 0.000 2.077 106 E HA -0.137 4.214 4.350 0.001 0.000 0.193 106 E C 2.030 178.468 176.600 -0.270 0.000 0.989 106 E CA 0.966 57.202 56.400 -0.274 0.000 0.800 106 E CB -1.117 28.490 29.700 -0.156 0.000 0.746 106 E HN 0.241 nan 8.360 nan 0.000 0.452 107 L N -0.091 120.950 121.223 -0.303 0.000 2.027 107 L HA -0.129 4.212 4.340 0.001 0.000 0.206 107 L C 2.317 178.976 176.870 -0.353 0.000 1.074 107 L CA 0.841 55.524 54.840 -0.261 0.000 0.745 107 L CB -0.405 41.534 42.059 -0.200 0.000 0.898 107 L HN 0.170 nan 8.230 nan 0.000 0.433 108 L N -0.248 120.657 121.223 -0.530 0.000 2.012 108 L HA -0.233 4.107 4.340 0.001 0.000 0.210 108 L C 2.839 179.592 176.870 -0.195 0.000 1.073 108 L CA 1.424 55.965 54.840 -0.499 0.000 0.748 108 L CB -0.680 40.751 42.059 -1.046 0.000 0.891 108 L HN 0.248 nan 8.230 nan 0.000 0.431 109 A N -0.346 122.320 122.820 -0.258 0.000 1.930 109 A HA -0.100 4.220 4.320 0.001 0.000 0.217 109 A C 2.498 180.054 177.584 -0.047 0.000 1.175 109 A CA 1.489 53.518 52.037 -0.014 0.000 0.627 109 A CB -0.678 18.327 19.000 0.009 0.000 0.815 109 A HN 0.396 nan 8.150 nan 0.000 0.443 110 A N -0.303 122.450 122.820 -0.111 0.000 1.972 110 A HA 0.231 4.552 4.320 0.001 0.000 0.219 110 A C 2.181 179.670 177.584 -0.160 0.000 1.169 110 A CA 1.708 53.722 52.037 -0.038 0.000 0.635 110 A CB -0.656 18.330 19.000 -0.024 0.000 0.810 110 A HN 1.073 nan 8.150 nan 0.000 0.446 111 A N -2.022 120.462 122.820 -0.561 0.000 2.278 111 A HA 0.441 4.762 4.320 0.001 0.000 0.212 111 A C 1.615 178.913 177.584 -0.477 0.000 1.213 111 A CA 1.103 52.353 52.037 -1.313 0.000 0.840 111 A CB -0.786 17.562 19.000 -1.087 0.000 0.866 111 A HN 1.798 nan 8.150 nan 0.000 0.489 112 G N -2.026 106.708 108.800 -0.110 0.000 2.179 112 G HA2 -0.200 3.760 3.960 0.001 0.000 0.220 112 G HA3 -0.200 3.760 3.960 0.001 0.000 0.220 112 G C -0.109 174.739 174.900 -0.088 0.000 0.990 112 G CA -0.062 44.991 45.100 -0.079 0.000 0.646 112 G HN 0.295 nan 8.290 nan 0.000 0.517 113 F N 1.041 121.058 119.950 0.112 0.000 2.399 113 F HA 0.748 5.275 4.527 0.001 0.000 0.334 113 F C 0.535 176.442 175.800 0.177 0.000 1.097 113 F CA -1.305 56.731 58.000 0.060 0.000 1.076 113 F CB 0.985 39.962 39.000 -0.038 0.000 1.162 113 F HN 0.200 nan 8.300 nan 0.000 0.495 114 F N -0.757 119.295 119.950 0.170 0.000 2.563 114 F HA 0.472 5.000 4.527 0.001 0.000 0.316 114 F C -0.509 175.115 175.800 -0.294 0.000 1.076 114 F CA -1.271 56.621 58.000 -0.180 0.000 0.921 114 F CB 0.821 39.725 39.000 -0.159 0.000 1.209 114 F HN 0.538 nan 8.300 nan 0.000 0.462 115 H N 1.701 120.288 119.070 -0.805 0.000 2.848 115 H HA 0.359 4.916 4.556 0.001 0.000 0.317 115 H C -0.486 174.783 175.328 -0.099 0.000 1.046 115 H CA 0.097 55.841 56.048 -0.507 0.000 1.470 115 H CB 0.885 30.272 29.762 -0.624 0.000 1.483 115 H HN 0.937 nan 8.280 nan 0.000 0.548 116 T N 2.139 116.670 114.554 -0.039 0.000 2.912 116 T HA 0.596 4.947 4.350 0.001 0.000 0.288 116 T C 0.570 175.151 174.700 -0.199 0.000 1.030 116 T CA -0.038 62.011 62.100 -0.085 0.000 1.020 116 T CB 1.893 70.765 68.868 0.008 0.000 1.056 116 T HN 0.974 nan 8.240 nan 0.000 0.480 117 G N 1.195 109.862 108.800 -0.221 0.000 2.642 117 G HA2 -0.166 3.795 3.960 0.001 0.000 0.231 117 G HA3 -0.166 3.795 3.960 0.001 0.000 0.231 117 G C -0.002 174.678 174.900 -0.365 0.000 1.338 117 G CA 0.071 45.087 45.100 -0.140 0.000 0.883 117 G HN 1.013 nan 8.290 nan 0.000 0.570 118 H N 0.226 119.285 119.070 -0.017 0.000 3.078 118 H HA 0.245 4.802 4.556 0.001 0.000 0.263 118 H C 1.602 176.997 175.328 0.112 0.000 1.177 118 H CA 0.641 56.708 56.048 0.032 0.000 1.128 118 H CB 1.026 30.790 29.762 0.004 0.000 1.623 118 H HN 0.476 nan 8.280 nan 0.000 0.592 119 Q N 0.658 120.595 119.800 0.229 0.000 3.042 119 Q HA 0.045 4.385 4.340 0.001 0.000 0.201 119 Q C 0.496 176.564 176.000 0.115 0.000 1.156 119 Q CA -0.084 55.789 55.803 0.117 0.000 0.440 119 Q CB 0.582 29.361 28.738 0.069 0.000 5.406 119 Q HN 0.228 nan 8.270 nan 0.000 0.316 120 D N -0.446 119.967 120.400 0.022 0.000 2.755 120 D HA 0.134 4.774 4.640 0.001 0.000 0.257 120 D C -0.799 175.753 176.300 0.421 0.000 1.291 120 D CA -0.125 53.852 54.000 -0.037 0.000 0.836 120 D CB 0.043 40.699 40.800 -0.240 0.000 1.059 120 D HN 0.080 nan 8.370 nan 0.000 0.486 121 K N 0.349 120.982 120.400 0.389 0.000 2.205 121 K HA 0.449 4.769 4.320 0.001 0.000 0.279 121 K C 0.004 176.792 176.600 0.314 0.000 1.027 121 K CA -0.716 55.748 56.287 0.294 0.000 0.932 121 K CB 2.241 34.827 32.500 0.143 0.000 1.032 121 K HN 0.132 nan 8.250 nan 0.000 0.466 122 V N -0.066 119.943 119.914 0.159 0.000 3.040 122 V HA 0.661 4.781 4.120 0.001 0.000 0.312 122 V C -0.926 175.049 176.094 -0.199 0.000 1.115 122 V CA -1.133 61.137 62.300 -0.049 0.000 0.998 122 V CB 2.205 33.990 31.823 -0.062 0.000 1.042 122 V HN 0.673 nan 8.190 nan 0.000 0.433 123 R N 1.158 121.380 120.500 -0.463 0.000 2.744 123 R HA 0.544 4.885 4.340 0.001 0.000 0.279 123 R C -1.112 175.063 176.300 -0.209 0.000 0.977 123 R CA -0.368 55.439 56.100 -0.489 0.000 0.906 123 R CB 1.840 31.576 30.300 -0.941 0.000 1.197 123 R HN 1.039 nan 8.270 nan 0.000 0.463 124 C N 4.342 123.601 119.300 -0.069 0.000 2.585 124 C HA 0.138 4.599 4.460 0.001 0.000 0.406 124 C C 2.186 177.271 174.990 0.158 0.000 1.312 124 C CA -0.568 58.380 59.018 -0.118 0.000 1.924 124 C CB -1.300 26.259 27.740 -0.302 0.000 2.578 124 C HN 0.886 nan 8.230 nan 0.000 0.580 125 F N 4.699 124.792 119.950 0.239 0.000 2.202 125 F HA -0.011 4.516 4.527 0.001 0.000 0.301 125 F C 1.385 177.323 175.800 0.230 0.000 1.082 125 F CA 1.468 59.655 58.000 0.311 0.000 1.313 125 F CB -0.840 38.171 39.000 0.019 0.000 1.024 125 F HN 0.594 nan 8.300 nan 0.000 0.495 126 F N 1.504 120.818 119.950 -1.060 0.000 2.148 126 F HA -0.028 4.499 4.527 0.001 0.000 0.285 126 F C 2.619 178.304 175.800 -0.193 0.000 1.092 126 F CA 1.527 59.074 58.000 -0.754 0.000 1.218 126 F CB -0.759 37.752 39.000 -0.815 0.000 1.059 126 F HN 0.220 nan 8.300 nan 0.000 0.490 127 C N -2.054 117.334 119.300 0.147 0.000 2.673 127 C HA 0.183 4.643 4.460 0.001 0.000 0.264 127 C C 1.313 176.345 174.990 0.070 0.000 1.304 127 C CA -0.126 58.978 59.018 0.143 0.000 1.727 127 C CB -1.695 26.172 27.740 0.211 0.000 1.932 127 C HN 0.674 nan 8.230 nan 0.000 0.563 128 Y N 1.424 121.654 120.300 -0.118 0.000 4.798 128 Y HA -0.159 4.392 4.550 0.001 0.000 0.237 128 Y C 1.072 176.825 175.900 -0.245 0.000 1.017 128 Y CA 0.511 58.551 58.100 -0.100 0.000 2.010 128 Y CB -1.568 36.870 38.460 -0.037 0.000 1.582 128 Y HN 0.624 nan 8.280 nan 0.000 0.621 129 G N 0.995 109.441 108.800 -0.591 0.000 2.265 129 G HA2 0.402 4.362 3.960 0.001 0.000 0.240 129 G HA3 0.402 4.362 3.960 0.001 0.000 0.240 129 G C 0.639 175.178 174.900 -0.602 0.000 1.270 129 G CA 0.288 44.617 45.100 -1.285 0.000 0.901 129 G HN 0.926 nan 8.290 nan 0.000 0.507 130 G N 0.613 109.265 108.800 -0.246 0.000 2.461 130 G HA2 0.629 4.590 3.960 0.001 0.000 0.323 130 G HA3 0.629 4.590 3.960 0.001 0.000 0.323 130 G C -0.764 174.131 174.900 -0.008 0.000 1.229 130 G CA -0.672 44.351 45.100 -0.128 0.000 0.941 130 G HN 0.651 nan 8.290 nan 0.000 0.477 131 L N 1.009 122.206 121.223 -0.044 0.000 2.434 131 L HA 0.669 5.009 4.340 0.001 0.000 0.260 131 L C -0.200 176.618 176.870 -0.086 0.000 0.983 131 L CA -0.905 53.828 54.840 -0.178 0.000 0.820 131 L CB 2.651 44.555 42.059 -0.259 0.000 1.361 131 L HN 0.832 nan 8.230 nan 0.000 0.410 132 Q N -0.616 118.998 119.800 -0.311 0.000 2.814 132 Q HA 0.535 4.875 4.340 0.001 0.000 0.322 132 Q C -0.632 175.131 176.000 -0.396 0.000 0.888 132 Q CA -0.829 54.871 55.803 -0.171 0.000 0.768 132 Q CB 1.867 30.579 28.738 -0.044 0.000 1.443 132 Q HN 0.443 nan 8.270 nan 0.000 0.497 133 S N -1.142 114.461 115.700 -0.163 0.000 3.749 133 S HA -0.155 4.316 4.470 0.001 0.000 0.348 133 S C -0.974 173.531 174.600 -0.159 0.000 1.045 133 S CA 0.781 58.895 58.200 -0.143 0.000 1.051 133 S CB -1.760 61.346 63.200 -0.156 0.000 0.898 133 S HN 0.472 nan 8.310 nan 0.000 0.472 134 W N 2.275 123.575 121.300 0.000 0.000 2.397 134 W HA 0.373 5.033 4.660 0.001 0.000 0.327 134 W C 0.931 177.462 176.519 0.020 0.000 1.421 134 W CA 0.076 57.445 57.345 0.041 0.000 1.288 134 W CB 0.369 29.916 29.460 0.145 0.000 1.312 134 W HN 0.096 nan 8.180 nan 0.000 0.559 135 K N 2.463 122.993 120.400 0.217 0.000 2.281 135 K HA 0.413 4.734 4.320 0.001 0.000 0.242 135 K C -0.099 176.597 176.600 0.160 0.000 0.971 135 K CA -1.534 54.833 56.287 0.134 0.000 0.834 135 K CB 1.679 34.221 32.500 0.070 0.000 1.181 135 K HN 0.333 nan 8.250 nan 0.000 0.435 136 R N -0.149 120.417 120.500 0.110 0.000 2.585 136 R HA -0.011 4.329 4.340 0.001 0.000 0.275 136 R C 0.746 177.111 176.300 0.108 0.000 1.018 136 R CA 1.949 58.110 56.100 0.102 0.000 1.072 136 R CB -0.156 30.184 30.300 0.067 0.000 0.953 136 R HN 0.870 nan 8.270 nan 0.000 0.419 137 G N 2.578 111.448 108.800 0.116 0.000 2.199 137 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 137 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 137 G C -0.466 174.527 174.900 0.155 0.000 0.982 137 G CA 0.194 45.364 45.100 0.116 0.000 0.632 137 G HN 0.695 nan 8.290 nan 0.000 0.529 138 D N 1.089 121.611 120.400 0.204 0.000 2.458 138 D HA 0.415 5.056 4.640 0.001 0.000 0.243 138 D C 0.081 176.565 176.300 0.307 0.000 1.146 138 D CA 0.414 54.578 54.000 0.275 0.000 0.877 138 D CB 1.173 42.200 40.800 0.378 0.000 1.176 138 D HN 0.374 nan 8.370 nan 0.000 0.461 139 D N 2.229 122.812 120.400 0.305 0.000 2.427 139 D HA 0.232 4.873 4.640 0.001 0.000 0.226 139 D C -1.821 174.718 176.300 0.397 0.000 1.076 139 D CA -2.006 52.173 54.000 0.298 0.000 0.849 139 D CB 1.518 42.484 40.800 0.276 0.000 1.052 139 D HN -0.073 nan 8.370 nan 0.000 0.515 140 P HA -0.163 nan 4.420 nan 0.000 0.216 140 P C 0.887 178.529 177.300 0.569 0.000 1.157 140 P CA 1.293 64.621 63.100 0.379 0.000 0.880 140 P CB 0.055 31.762 31.700 0.011 0.000 0.791 141 W N -0.636 120.918 121.300 0.423 0.000 2.358 141 W HA -0.170 4.490 4.660 0.001 0.000 0.303 141 W C 2.478 179.304 176.519 0.513 0.000 1.208 141 W CA 1.273 58.855 57.345 0.395 0.000 1.274 141 W CB -1.187 28.350 29.460 0.128 0.000 1.138 141 W HN -0.079 nan 8.180 nan 0.000 0.515 142 T N 0.082 115.042 114.554 0.676 0.000 2.746 142 T HA -0.198 4.153 4.350 0.001 0.000 0.267 142 T C 1.456 176.302 174.700 0.243 0.000 1.039 142 T CA 1.471 63.787 62.100 0.359 0.000 1.142 142 T CB -0.321 68.643 68.868 0.159 0.000 0.866 142 T HN 0.056 nan 8.240 nan 0.000 0.444 143 E N 0.667 121.094 120.200 0.377 0.000 2.051 143 E HA -0.150 4.201 4.350 0.001 0.000 0.192 143 E C 1.965 178.879 176.600 0.522 0.000 0.991 143 E CA 1.260 57.895 56.400 0.391 0.000 0.799 143 E CB -0.577 29.389 29.700 0.443 0.000 0.748 143 E HN 0.684 nan 8.360 nan 0.000 0.449 144 H N 0.283 119.750 119.070 0.660 0.000 2.265 144 H HA -0.154 4.403 4.556 0.001 0.000 0.295 144 H C 2.006 177.623 175.328 0.481 0.000 1.084 144 H CA 1.798 58.304 56.048 0.764 0.000 1.261 144 H CB 0.109 30.348 29.762 0.795 0.000 1.360 144 H HN 0.212 nan 8.280 nan 0.000 0.487 145 A N 0.583 123.732 122.820 0.548 0.000 1.972 145 A HA -0.178 4.142 4.320 0.001 0.000 0.219 145 A C 2.222 179.828 177.584 0.038 0.000 1.169 145 A CA 1.642 53.844 52.037 0.274 0.000 0.635 145 A CB -0.468 18.649 19.000 0.194 0.000 0.810 145 A HN 0.468 nan 8.150 nan 0.000 0.446 146 K N -1.572 118.764 120.400 -0.106 0.000 2.057 146 K HA -0.177 4.144 4.320 0.001 0.000 0.206 146 K C 1.651 177.944 176.600 -0.510 0.000 1.050 146 K CA 1.765 57.800 56.287 -0.420 0.000 0.935 146 K CB -0.233 31.869 32.500 -0.665 0.000 0.715 146 K HN 0.685 nan 8.250 nan 0.000 0.439 147 W N -0.995 120.106 121.300 -0.331 0.000 2.762 147 W HA 0.174 4.835 4.660 0.001 0.000 0.265 147 W C 0.141 176.329 176.519 -0.552 0.000 1.263 147 W CA -0.599 56.341 57.345 -0.675 0.000 1.411 147 W CB 0.530 29.156 29.460 -1.390 0.000 1.065 147 W HN -0.104 nan 8.180 nan 0.000 0.609 148 F N 0.803 121.014 119.950 0.435 0.000 2.679 148 F HA 0.345 4.872 4.527 0.001 0.000 0.354 148 F C -1.730 174.256 175.800 0.309 0.000 1.423 148 F CA -3.135 55.094 58.000 0.383 0.000 1.141 148 F CB -0.442 38.834 39.000 0.460 0.000 1.168 148 F HN -0.260 nan 8.300 nan 0.000 0.530 149 P HA -0.149 nan 4.420 nan 0.000 0.221 149 P C 1.300 178.713 177.300 0.188 0.000 1.145 149 P CA 1.408 64.630 63.100 0.204 0.000 0.795 149 P CB 0.211 31.983 31.700 0.119 0.000 0.775 150 S N -2.135 113.694 115.700 0.216 0.000 2.556 150 S HA 0.046 4.517 4.470 0.001 0.000 0.216 150 S C 0.837 175.541 174.600 0.173 0.000 0.970 150 S CA -0.537 57.762 58.200 0.165 0.000 0.912 150 S CB -1.509 61.781 63.200 0.151 0.000 0.790 150 S HN 0.160 nan 8.310 nan 0.000 0.504 151 C N 2.872 122.314 119.300 0.238 0.000 2.519 151 C HA 0.148 4.608 4.460 0.001 0.000 0.402 151 C C 1.839 176.816 174.990 -0.021 0.000 1.475 151 C CA 0.117 59.264 59.018 0.216 0.000 1.504 151 C CB -1.154 26.803 27.740 0.361 0.000 2.454 151 C HN 0.726 nan 8.230 nan 0.000 0.615 152 Q N 3.279 122.939 119.800 -0.235 0.000 2.170 152 Q HA -0.118 4.223 4.340 0.001 0.000 0.203 152 Q C 1.587 177.275 176.000 -0.520 0.000 0.976 152 Q CA 1.800 57.334 55.803 -0.447 0.000 0.858 152 Q CB -0.118 28.280 28.738 -0.566 0.000 0.907 152 Q HN 0.982 nan 8.270 nan 0.000 0.433 153 F N 0.776 120.250 119.950 -0.793 0.000 2.146 153 F HA -0.180 4.347 4.527 0.001 0.000 0.298 153 F C 1.783 177.476 175.800 -0.178 0.000 1.096 153 F CA 0.958 58.725 58.000 -0.389 0.000 1.275 153 F CB -0.193 38.661 39.000 -0.243 0.000 1.008 153 F HN 0.091 nan 8.300 nan 0.000 0.480 154 L N 0.405 121.486 121.223 -0.238 0.000 2.017 154 L HA -0.161 4.180 4.340 0.001 0.000 0.208 154 L C 2.071 178.714 176.870 -0.379 0.000 1.073 154 L CA 1.884 56.526 54.840 -0.329 0.000 0.745 154 L CB -0.953 40.946 42.059 -0.266 0.000 0.894 154 L HN 0.246 nan 8.230 nan 0.000 0.432 155 L N -0.450 120.624 121.223 -0.247 0.000 2.083 155 L HA -0.177 4.164 4.340 0.001 0.000 0.209 155 L C 2.894 179.612 176.870 -0.253 0.000 1.083 155 L CA 1.578 56.300 54.840 -0.197 0.000 0.752 155 L CB -0.538 41.452 42.059 -0.115 0.000 0.899 155 L HN 0.374 nan 8.230 nan 0.000 0.433 156 R N -0.583 119.738 120.500 -0.298 0.000 2.090 156 R HA -0.112 4.228 4.340 0.001 0.000 0.228 156 R C 2.252 178.334 176.300 -0.363 0.000 1.110 156 R CA 1.603 57.539 56.100 -0.274 0.000 0.973 156 R CB 0.018 30.181 30.300 -0.228 0.000 0.869 156 R HN 0.224 nan 8.270 nan 0.000 0.440 157 S N 0.328 115.690 115.700 -0.562 0.000 2.362 157 S HA 0.034 4.504 4.470 0.001 0.000 0.221 157 S C 1.455 175.628 174.600 -0.711 0.000 1.032 157 S CA 0.854 58.651 58.200 -0.672 0.000 0.973 157 S CB 0.172 62.803 63.200 -0.948 0.000 0.849 157 S HN 0.269 nan 8.310 nan 0.000 0.465 158 K N 0.391 120.311 120.400 -0.800 0.000 2.360 158 K HA 0.338 4.659 4.320 0.001 0.000 0.196 158 K C 0.876 177.236 176.600 -0.399 0.000 1.049 158 K CA 0.514 56.318 56.287 -0.806 0.000 1.049 158 K CB 0.516 32.261 32.500 -1.259 0.000 0.881 158 K HN 0.398 nan 8.250 nan 0.000 0.542 159 G N 1.688 110.326 108.800 -0.270 0.000 2.690 159 G HA2 -0.249 3.712 3.960 0.001 0.000 0.686 159 G HA3 -0.249 3.712 3.960 0.001 0.000 0.686 159 G C 0.187 175.062 174.900 -0.041 0.000 1.277 159 G CA -0.358 44.663 45.100 -0.133 0.000 0.799 159 G HN 0.143 nan 8.290 nan 0.000 0.613 160 R N 0.121 120.603 120.500 -0.030 0.000 2.096 160 R HA -0.068 4.273 4.340 0.001 0.000 0.235 160 R C 2.082 178.411 176.300 0.047 0.000 1.127 160 R CA 1.976 58.078 56.100 0.003 0.000 0.968 160 R CB -0.216 30.067 30.300 -0.028 0.000 0.861 160 R HN 0.625 nan 8.270 nan 0.000 0.440 161 D N 0.213 120.636 120.400 0.037 0.000 2.097 161 D HA -0.191 4.450 4.640 0.001 0.000 0.195 161 D C 1.535 177.900 176.300 0.107 0.000 0.989 161 D CA 1.045 55.084 54.000 0.064 0.000 0.827 161 D CB -0.364 40.458 40.800 0.037 0.000 0.966 161 D HN 0.092 nan 8.370 nan 0.000 0.456 162 F N 1.458 121.382 119.950 -0.044 0.000 2.069 162 F HA -0.251 4.276 4.527 0.001 0.000 0.298 162 F C 2.216 177.997 175.800 -0.033 0.000 1.113 162 F CA 1.246 59.210 58.000 -0.059 0.000 1.214 162 F CB -0.315 38.604 39.000 -0.136 0.000 0.978 162 F HN -0.197 nan 8.300 nan 0.000 0.474 163 V N 0.350 120.328 119.914 0.106 0.000 2.295 163 V HA -0.345 3.775 4.120 0.001 0.000 0.246 163 V C 2.552 178.623 176.094 -0.039 0.000 1.049 163 V CA 2.351 64.667 62.300 0.026 0.000 1.024 163 V CB -1.096 30.790 31.823 0.104 0.000 0.648 163 V HN 0.527 nan 8.190 nan 0.000 0.447 164 H N 0.084 119.112 119.070 -0.070 0.000 2.319 164 H HA -0.174 4.383 4.556 0.001 0.000 0.297 164 H C 2.518 177.784 175.328 -0.104 0.000 1.097 164 H CA 2.067 58.073 56.048 -0.068 0.000 1.285 164 H CB 0.106 29.843 29.762 -0.042 0.000 1.368 164 H HN 0.419 nan 8.280 nan 0.000 0.495 165 S N -0.287 115.344 115.700 -0.115 0.000 2.356 165 S HA -0.119 4.352 4.470 0.001 0.000 0.223 165 S C 2.443 176.901 174.600 -0.238 0.000 1.032 165 S CA 1.153 59.246 58.200 -0.177 0.000 1.005 165 S CB -0.290 62.825 63.200 -0.143 0.000 0.867 165 S HN 0.222 nan 8.310 nan 0.000 0.449 166 V N 2.008 121.706 119.914 -0.360 0.000 2.343 166 V HA -0.164 3.956 4.120 0.001 0.000 0.247 166 V C 2.636 178.605 176.094 -0.208 0.000 1.051 166 V CA 1.429 63.514 62.300 -0.357 0.000 1.036 166 V CB -0.638 30.830 31.823 -0.592 0.000 0.654 166 V HN 0.404 nan 8.190 nan 0.000 0.451 167 Q N 0.532 120.200 119.800 -0.220 0.000 2.096 167 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 167 Q C 2.249 178.142 176.000 -0.178 0.000 0.982 167 Q CA 2.144 57.836 55.803 -0.186 0.000 0.850 167 Q CB -0.322 28.315 28.738 -0.168 0.000 0.901 167 Q HN 0.947 nan 8.270 nan 0.000 0.422 168 E N -0.397 119.663 120.200 -0.232 0.000 2.442 168 E HA -0.042 4.308 4.350 0.001 0.000 0.195 168 E C 1.339 177.861 176.600 -0.129 0.000 1.030 168 E CA 1.208 57.490 56.400 -0.197 0.000 0.869 168 E CB -0.055 29.488 29.700 -0.263 0.000 0.857 168 E HN 0.283 nan 8.360 nan 0.000 0.505 169 T N -2.505 112.001 114.554 -0.080 0.000 3.037 169 T HA 0.068 4.418 4.350 0.001 0.000 0.251 169 T C 0.448 175.027 174.700 -0.201 0.000 1.079 169 T CA 0.059 62.103 62.100 -0.093 0.000 1.067 169 T CB -0.163 68.680 68.868 -0.043 0.000 0.948 169 T HN 0.167 nan 8.240 nan 0.000 0.496 170 H N 0.704 119.665 119.070 -0.182 0.000 2.534 170 H HA 0.765 5.321 4.556 0.001 0.000 0.250 170 H C -0.340 174.853 175.328 -0.225 0.000 1.256 170 H CA -0.299 55.628 56.048 -0.202 0.000 1.000 170 H CB 0.194 29.812 29.762 -0.239 0.000 1.801 170 H HN 0.218 nan 8.280 nan 0.000 0.569 171 S N 0.000 115.630 115.700 -0.117 0.000 2.498 171 S HA 0.000 4.470 4.470 0.001 0.000 0.327 171 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 171 S CB 0.000 63.116 63.200 -0.139 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517