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_C 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 0.000 177.595 177.584 0.019 0.000 1.274 71 A CA 0.000 52.047 52.037 0.017 0.000 0.836 71 A CB 0.000 19.010 19.000 0.017 0.000 0.831 72 G N 0.071 108.885 108.800 0.023 0.000 3.271 72 G HA2 0.641 4.601 3.960 0.000 0.000 0.174 72 G HA3 0.641 4.601 3.960 0.000 0.000 0.174 72 G C 0.660 175.576 174.900 0.027 0.000 1.385 72 G CA 0.472 45.587 45.100 0.024 0.000 0.979 72 G HN 1.476 nan 8.290 nan 0.000 0.610 73 A N -0.545 122.293 122.820 0.030 0.000 2.448 73 A HA 0.546 4.866 4.320 0.000 0.000 0.239 73 A C 0.713 178.320 177.584 0.039 0.000 1.080 73 A CA 0.903 52.960 52.037 0.033 0.000 0.779 73 A CB -0.327 18.694 19.000 0.035 0.000 1.026 73 A HN 1.345 nan 8.150 nan 0.000 0.499 74 T N -0.701 113.878 114.554 0.042 0.000 2.908 74 T HA 0.555 4.905 4.350 0.000 0.000 0.290 74 T C -0.329 174.408 174.700 0.062 0.000 1.034 74 T CA -0.911 61.219 62.100 0.050 0.000 1.010 74 T CB 0.794 69.689 68.868 0.046 0.000 1.068 74 T HN 0.377 nan 8.240 nan 0.000 0.481 75 L N 2.773 124.043 121.223 0.077 0.000 2.540 75 L HA 0.256 4.596 4.340 0.000 0.000 0.276 75 L C 0.910 177.843 176.870 0.105 0.000 1.212 75 L CA 0.591 55.492 54.840 0.102 0.000 0.893 75 L CB 0.090 42.225 42.059 0.127 0.000 1.138 75 L HN 0.886 nan 8.230 nan 0.000 0.491 76 S N 4.404 120.162 115.700 0.097 0.000 2.579 76 S HA 0.204 4.674 4.470 0.000 0.000 0.275 76 S C 1.340 176.025 174.600 0.141 0.000 1.345 76 S CA -0.438 57.812 58.200 0.084 0.000 1.031 76 S CB 0.666 63.889 63.200 0.038 0.000 0.892 76 S HN 0.512 nan 8.310 nan 0.000 0.529 77 R N 0.933 121.513 120.500 0.134 0.000 2.254 77 R HA 0.104 4.444 4.340 0.000 0.000 0.195 77 R C 1.213 177.629 176.300 0.194 0.000 0.957 77 R CA 0.076 56.314 56.100 0.229 0.000 1.024 77 R CB -0.052 30.348 30.300 0.166 0.000 0.952 77 R HN 0.676 nan 8.270 nan 0.000 0.484 78 G N 2.925 111.728 108.800 0.006 0.000 2.365 78 G HA2 0.211 4.171 3.960 0.000 0.000 0.249 78 G HA3 0.211 4.171 3.960 0.000 0.000 0.249 78 G C -2.448 172.142 174.900 -0.518 0.000 1.288 78 G CA -0.808 44.219 45.100 -0.122 0.000 0.887 78 G HN -0.054 nan 8.290 nan 0.000 0.524 79 P HA 0.186 nan 4.420 nan 0.000 0.269 79 P C 0.879 177.932 177.300 -0.413 0.000 1.209 79 P CA 0.108 62.680 63.100 -0.881 0.000 0.776 79 P CB 1.173 32.804 31.700 -0.115 0.000 0.876 80 A N 3.032 125.636 122.820 -0.360 0.000 1.908 80 A HA -0.137 4.184 4.320 0.000 0.000 0.218 80 A C 0.818 178.405 177.584 0.005 0.000 1.181 80 A CA 1.526 53.463 52.037 -0.167 0.000 0.627 80 A CB -0.835 18.120 19.000 -0.074 0.000 0.818 80 A HN 0.523 nan 8.150 nan 0.000 0.445 81 F N -0.164 119.796 119.950 0.016 0.000 2.564 81 F HA 0.471 4.998 4.527 0.000 0.000 0.361 81 F C -2.518 173.355 175.800 0.122 0.000 1.161 81 F CA -3.461 54.576 58.000 0.062 0.000 1.198 81 F CB 1.314 40.391 39.000 0.129 0.000 1.424 81 F HN -0.025 nan 8.300 nan 0.000 0.517 82 P HA -0.089 nan 4.420 nan 0.000 0.215 82 P C 1.854 179.206 177.300 0.087 0.000 1.153 82 P CA 1.852 65.088 63.100 0.227 0.000 0.853 82 P CB 0.163 31.948 31.700 0.142 0.000 0.788 83 G N -0.472 108.393 108.800 0.109 0.000 2.507 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.221 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.221 83 G C 1.262 175.910 174.900 -0.420 0.000 1.119 83 G CA 0.823 45.858 45.100 -0.108 0.000 0.751 83 G HN 0.174 nan 8.290 nan 0.000 0.574 84 M N 1.636 120.812 119.600 -0.707 0.000 2.568 84 M HA 0.183 4.663 4.480 0.000 0.000 0.226 84 M C 2.396 178.252 176.300 -0.739 0.000 1.148 84 M CA -0.066 54.789 55.300 -0.741 0.000 1.007 84 M CB -0.294 31.686 32.600 -1.033 0.000 1.651 84 M HN 0.227 nan 8.290 nan 0.000 0.488 85 G N 0.075 108.442 108.800 -0.722 0.000 2.448 85 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 85 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 85 G C 0.872 175.328 174.900 -0.741 0.000 1.127 85 G CA 0.469 44.899 45.100 -1.118 0.000 0.766 85 G HN 0.523 nan 8.290 nan 0.000 0.552 86 S N 0.180 115.614 115.700 -0.443 0.000 2.481 86 S HA 0.127 4.597 4.470 0.000 0.000 0.276 86 S C 1.218 175.658 174.600 -0.266 0.000 1.247 86 S CA 0.152 58.186 58.200 -0.277 0.000 1.053 86 S CB 1.304 64.393 63.200 -0.185 0.000 0.925 86 S HN 0.489 nan 8.310 nan 0.000 0.491 87 E N 3.269 123.356 120.200 -0.187 0.000 2.118 87 E HA -0.231 4.119 4.350 0.000 0.000 0.195 87 E C 1.669 178.228 176.600 -0.067 0.000 0.992 87 E CA 1.573 57.907 56.400 -0.110 0.000 0.804 87 E CB -0.127 29.554 29.700 -0.031 0.000 0.741 87 E HN 0.946 nan 8.360 nan 0.000 0.458 88 E N 0.194 120.355 120.200 -0.065 0.000 2.038 88 E HA -0.212 4.138 4.350 0.000 0.000 0.195 88 E C 2.227 178.801 176.600 -0.043 0.000 1.000 88 E CA 1.301 57.676 56.400 -0.042 0.000 0.803 88 E CB -0.059 29.615 29.700 -0.044 0.000 0.750 88 E HN 0.334 nan 8.360 nan 0.000 0.448 89 L N 0.160 121.328 121.223 -0.090 0.000 2.083 89 L HA -0.176 4.165 4.340 0.000 0.000 0.209 89 L C 2.686 179.506 176.870 -0.083 0.000 1.083 89 L CA 1.091 55.866 54.840 -0.109 0.000 0.752 89 L CB -0.436 41.511 42.059 -0.187 0.000 0.899 89 L HN 0.141 nan 8.230 nan 0.000 0.433 90 R N -0.184 120.272 120.500 -0.073 0.000 2.075 90 R HA -0.132 4.208 4.340 0.000 0.000 0.232 90 R C 2.305 178.740 176.300 0.226 0.000 1.126 90 R CA 1.018 57.151 56.100 0.055 0.000 0.963 90 R CB -0.347 29.994 30.300 0.068 0.000 0.858 90 R HN 0.334 nan 8.270 nan 0.000 0.435 91 L N 0.574 121.893 121.223 0.159 0.000 2.017 91 L HA -0.175 4.165 4.340 0.000 0.000 0.208 91 L C 2.450 179.466 176.870 0.243 0.000 1.073 91 L CA 1.588 56.543 54.840 0.192 0.000 0.745 91 L CB -0.589 41.498 42.059 0.046 0.000 0.894 91 L HN 0.234 nan 8.230 nan 0.000 0.432 92 A N -0.235 122.671 122.820 0.142 0.000 1.986 92 A HA -0.260 4.060 4.320 0.000 0.000 0.220 92 A C 2.370 180.105 177.584 0.251 0.000 1.171 92 A CA 1.997 54.125 52.037 0.151 0.000 0.640 92 A CB -0.759 18.276 19.000 0.059 0.000 0.811 92 A HN 0.668 nan 8.150 nan 0.000 0.451 93 S N -1.341 114.462 115.700 0.173 0.000 2.469 93 S HA -0.053 4.417 4.470 0.000 0.000 0.238 93 S C 1.103 175.717 174.600 0.023 0.000 0.998 93 S CA 0.955 59.223 58.200 0.113 0.000 0.957 93 S CB -0.704 62.471 63.200 -0.040 0.000 0.764 93 S HN 0.405 nan 8.310 nan 0.000 0.514 94 F N 1.864 121.900 119.950 0.143 0.000 2.692 94 F HA 0.251 4.778 4.527 0.000 0.000 0.303 94 F C 1.656 177.519 175.800 0.104 0.000 1.114 94 F CA -1.053 56.973 58.000 0.044 0.000 1.361 94 F CB -0.755 38.102 39.000 -0.238 0.000 1.063 94 F HN 0.327 nan 8.300 nan 0.000 0.550 95 Y N -0.529 119.914 120.300 0.238 0.000 2.139 95 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 95 Y C 1.533 177.554 175.900 0.203 0.000 1.179 95 Y CA 1.757 59.964 58.100 0.177 0.000 1.161 95 Y CB -0.823 37.703 38.460 0.109 0.000 0.970 95 Y HN 0.013 nan 8.280 nan 0.000 0.511 96 D N -0.229 119.837 120.400 -0.557 0.000 2.463 96 D HA -0.036 4.604 4.640 0.000 0.000 0.224 96 D C -0.377 175.952 176.300 0.048 0.000 1.174 96 D CA -0.564 53.261 54.000 -0.292 0.000 0.829 96 D CB -0.591 39.862 40.800 -0.579 0.000 0.993 96 D HN 0.503 nan 8.370 nan 0.000 0.497 97 W N 2.357 123.607 121.300 -0.084 0.000 2.347 97 W HA 0.119 4.779 4.660 0.000 0.000 0.333 97 W C -2.150 174.327 176.519 -0.071 0.000 1.383 97 W CA -1.314 55.946 57.345 -0.142 0.000 1.283 97 W CB 0.515 29.957 29.460 -0.030 0.000 1.253 97 W HN 0.023 nan 8.180 nan 0.000 0.563 98 P HA -0.096 nan 4.420 nan 0.000 0.265 98 P C 0.340 177.410 177.300 -0.384 0.000 1.187 98 P CA 0.579 63.424 63.100 -0.425 0.000 0.766 98 P CB 0.601 31.989 31.700 -0.520 0.000 0.820 99 L N 1.381 122.492 121.223 -0.187 0.000 2.592 99 L HA 0.033 4.373 4.340 0.000 0.000 0.227 99 L C 1.676 178.479 176.870 -0.112 0.000 1.127 99 L CA 0.652 55.425 54.840 -0.111 0.000 0.884 99 L CB -0.834 41.197 42.059 -0.047 0.000 1.065 99 L HN 0.430 nan 8.230 nan 0.000 0.457 100 T N -3.272 111.187 114.554 -0.158 0.000 3.107 100 T HA 0.328 4.678 4.350 0.000 0.000 0.249 100 T C 0.802 175.407 174.700 -0.158 0.000 1.096 100 T CA 0.106 62.129 62.100 -0.129 0.000 1.012 100 T CB 0.103 68.903 68.868 -0.113 0.000 0.977 100 T HN 0.162 nan 8.240 nan 0.000 0.527 101 A N 1.493 124.148 122.820 -0.274 0.000 2.276 101 A HA 0.558 4.878 4.320 0.000 0.000 0.300 101 A C 0.474 178.034 177.584 -0.040 0.000 1.235 101 A CA -0.721 51.151 52.037 -0.273 0.000 0.867 101 A CB 0.446 18.927 19.000 -0.865 0.000 1.137 101 A HN 0.327 nan 8.150 nan 0.000 0.527 102 E N 1.332 121.570 120.200 0.062 0.000 2.465 102 E HA 0.167 4.517 4.350 0.000 0.000 0.191 102 E C -0.445 176.230 176.600 0.125 0.000 1.053 102 E CA 0.259 56.711 56.400 0.086 0.000 0.869 102 E CB 0.576 30.319 29.700 0.072 0.000 0.977 102 E HN 0.385 nan 8.360 nan 0.000 0.483 103 V N 2.598 122.625 119.914 0.188 0.000 2.417 103 V HA 0.289 4.409 4.120 0.000 0.000 0.291 103 V C -2.349 173.759 176.094 0.022 0.000 1.024 103 V CA -2.476 59.877 62.300 0.089 0.000 0.861 103 V CB 1.593 33.433 31.823 0.029 0.000 0.985 103 V HN -0.026 nan 8.190 nan 0.000 0.436 104 P HA 0.194 nan 4.420 nan 0.000 0.268 104 P C -2.134 174.859 177.300 -0.511 0.000 1.204 104 P CA -1.247 61.744 63.100 -0.181 0.000 0.768 104 P CB 0.334 31.957 31.700 -0.129 0.000 0.842 105 P HA -0.232 nan 4.420 nan 0.000 0.216 105 P C 1.042 177.764 177.300 -0.963 0.000 1.153 105 P CA 1.643 63.926 63.100 -1.361 0.000 0.858 105 P CB -0.057 31.091 31.700 -0.920 0.000 0.789 106 E N -0.881 119.021 120.200 -0.497 0.000 2.118 106 E HA -0.170 4.181 4.350 0.000 0.000 0.195 106 E C 1.863 178.297 176.600 -0.276 0.000 0.992 106 E CA 0.850 57.071 56.400 -0.300 0.000 0.804 106 E CB -1.272 28.331 29.700 -0.160 0.000 0.741 106 E HN 0.132 nan 8.360 nan 0.000 0.458 107 L N 0.049 121.088 121.223 -0.308 0.000 2.056 107 L HA -0.085 4.255 4.340 0.000 0.000 0.207 107 L C 2.053 178.710 176.870 -0.356 0.000 1.078 107 L CA 1.464 56.154 54.840 -0.249 0.000 0.749 107 L CB -0.455 41.475 42.059 -0.215 0.000 0.901 107 L HN 0.164 nan 8.230 nan 0.000 0.433 108 L N -1.462 119.418 121.223 -0.571 0.000 2.027 108 L HA -0.157 4.183 4.340 0.000 0.000 0.206 108 L C 2.575 179.305 176.870 -0.232 0.000 1.074 108 L CA 1.246 55.760 54.840 -0.543 0.000 0.745 108 L CB -0.739 40.695 42.059 -1.041 0.000 0.898 108 L HN 0.252 nan 8.230 nan 0.000 0.433 109 A N -0.232 122.393 122.820 -0.325 0.000 1.969 109 A HA -0.116 4.205 4.320 0.000 0.000 0.218 109 A C 2.489 180.038 177.584 -0.058 0.000 1.169 109 A CA 1.517 53.514 52.037 -0.066 0.000 0.635 109 A CB -0.665 18.310 19.000 -0.041 0.000 0.810 109 A HN 0.395 nan 8.150 nan 0.000 0.445 110 A N -0.175 122.591 122.820 -0.089 0.000 1.933 110 A HA 0.214 4.534 4.320 0.000 0.000 0.218 110 A C 2.228 179.769 177.584 -0.072 0.000 1.175 110 A CA 1.721 53.783 52.037 0.043 0.000 0.628 110 A CB -0.738 18.332 19.000 0.117 0.000 0.814 110 A HN 1.089 nan 8.150 nan 0.000 0.444 111 A N -1.904 120.593 122.820 -0.537 0.000 2.259 111 A HA 0.425 4.745 4.320 0.000 0.000 0.208 111 A C 1.660 179.024 177.584 -0.367 0.000 1.201 111 A CA 1.149 52.448 52.037 -1.231 0.000 0.824 111 A CB -0.939 17.455 19.000 -1.010 0.000 0.838 111 A HN 1.852 nan 8.150 nan 0.000 0.485 112 G N -2.078 106.636 108.800 -0.143 0.000 2.176 112 G HA2 -0.218 3.742 3.960 0.000 0.000 0.232 112 G HA3 -0.218 3.742 3.960 0.000 0.000 0.232 112 G C -0.075 174.704 174.900 -0.202 0.000 0.986 112 G CA -0.008 44.958 45.100 -0.223 0.000 0.643 112 G HN 0.318 nan 8.290 nan 0.000 0.522 113 F N 1.075 121.044 119.950 0.031 0.000 2.385 113 F HA 0.717 5.244 4.527 0.000 0.000 0.336 113 F C 0.656 176.536 175.800 0.134 0.000 1.100 113 F CA -1.125 56.865 58.000 -0.017 0.000 1.116 113 F CB 0.822 39.760 39.000 -0.102 0.000 1.166 113 F HN 0.197 nan 8.300 nan 0.000 0.511 114 F N -0.653 119.411 119.950 0.191 0.000 2.561 114 F HA 0.493 5.020 4.527 0.000 0.000 0.321 114 F C -0.454 175.190 175.800 -0.260 0.000 1.065 114 F CA -1.330 56.619 58.000 -0.085 0.000 0.934 114 F CB 0.697 39.637 39.000 -0.100 0.000 1.215 114 F HN 0.518 nan 8.300 nan 0.000 0.471 115 H N 1.106 119.718 119.070 -0.763 0.000 2.722 115 H HA 0.140 4.697 4.556 0.000 0.000 0.328 115 H C 0.902 176.234 175.328 0.006 0.000 1.067 115 H CA 0.314 56.040 56.048 -0.537 0.000 1.447 115 H CB 1.659 30.960 29.762 -0.768 0.000 1.469 115 H HN 0.982 nan 8.280 nan 0.000 0.544 116 T N 0.769 115.344 114.554 0.034 0.000 2.985 116 T HA 0.127 4.477 4.350 0.000 0.000 0.266 116 T C 1.458 176.125 174.700 -0.055 0.000 1.076 116 T CA 0.779 62.950 62.100 0.118 0.000 1.135 116 T CB 0.274 69.229 68.868 0.144 0.000 0.890 116 T HN 0.858 nan 8.240 nan 0.000 0.480 117 G N 0.714 109.149 108.800 -0.609 0.000 2.428 117 G HA2 -0.135 3.825 3.960 0.000 0.000 0.199 117 G HA3 -0.135 3.825 3.960 0.000 0.000 0.199 117 G C 0.009 174.572 174.900 -0.562 0.000 1.005 117 G CA -0.217 44.471 45.100 -0.687 0.000 0.671 117 G HN 0.709 nan 8.290 nan 0.000 0.485 118 H N 1.778 120.724 119.070 -0.207 0.000 2.594 118 H HA 0.507 5.063 4.556 0.000 0.000 0.304 118 H C 1.056 176.422 175.328 0.064 0.000 1.068 118 H CA 0.135 56.155 56.048 -0.046 0.000 1.308 118 H CB 1.172 30.920 29.762 -0.024 0.000 1.409 118 H HN 0.432 nan 8.280 nan 0.000 0.460 119 Q N 1.273 121.156 119.800 0.138 0.000 1.669 119 Q HA -0.284 4.056 4.340 0.000 0.000 0.383 119 Q C 0.457 176.530 176.000 0.122 0.000 0.879 119 Q CA 2.025 57.875 55.803 0.079 0.000 0.787 119 Q CB -0.705 28.062 28.738 0.047 0.000 3.896 119 Q HN 0.918 nan 8.270 nan 0.000 0.687 120 D N 0.266 120.677 120.400 0.018 0.000 2.615 120 D HA 0.184 4.825 4.640 0.000 0.000 0.236 120 D C -0.783 175.808 176.300 0.484 0.000 1.233 120 D CA -0.112 53.850 54.000 -0.063 0.000 0.829 120 D CB -0.054 40.568 40.800 -0.298 0.000 1.024 120 D HN 0.251 nan 8.370 nan 0.000 0.490 121 K N 0.473 121.134 120.400 0.436 0.000 2.322 121 K HA 0.375 4.695 4.320 0.000 0.000 0.283 121 K C 0.133 176.955 176.600 0.371 0.000 1.042 121 K CA -0.547 55.937 56.287 0.329 0.000 0.958 121 K CB 1.893 34.491 32.500 0.164 0.000 0.984 121 K HN 0.122 nan 8.250 nan 0.000 0.473 122 V N 0.193 120.249 119.914 0.238 0.000 3.001 122 V HA 0.643 4.763 4.120 0.000 0.000 0.314 122 V C -0.566 175.418 176.094 -0.182 0.000 1.099 122 V CA -1.161 61.147 62.300 0.013 0.000 0.989 122 V CB 2.069 33.915 31.823 0.038 0.000 1.040 122 V HN 0.688 nan 8.190 nan 0.000 0.434 123 R N 0.904 121.065 120.500 -0.566 0.000 2.744 123 R HA 0.581 4.921 4.340 0.000 0.000 0.279 123 R C -1.218 174.806 176.300 -0.461 0.000 0.977 123 R CA -0.447 55.284 56.100 -0.615 0.000 0.906 123 R CB 2.010 31.710 30.300 -0.999 0.000 1.197 123 R HN 1.003 nan 8.270 nan 0.000 0.463 124 C N 3.791 122.954 119.300 -0.229 0.000 2.585 124 C HA 0.181 4.641 4.460 0.000 0.000 0.406 124 C C 2.077 177.136 174.990 0.115 0.000 1.312 124 C CA -0.594 58.285 59.018 -0.232 0.000 1.924 124 C CB -1.059 26.444 27.740 -0.396 0.000 2.578 124 C HN 0.904 nan 8.230 nan 0.000 0.580 125 F N 4.370 124.438 119.950 0.197 0.000 2.269 125 F HA 0.030 4.557 4.527 0.000 0.000 0.301 125 F C 1.327 177.277 175.800 0.250 0.000 1.082 125 F CA 1.238 59.433 58.000 0.325 0.000 1.360 125 F CB -0.789 38.240 39.000 0.049 0.000 1.041 125 F HN 0.594 nan 8.300 nan 0.000 0.512 126 F N 1.437 120.778 119.950 -1.015 0.000 2.208 126 F HA 0.002 4.529 4.527 0.000 0.000 0.282 126 F C 2.591 178.273 175.800 -0.197 0.000 1.071 126 F CA 1.324 58.858 58.000 -0.776 0.000 1.228 126 F CB -0.774 37.684 39.000 -0.904 0.000 1.088 126 F HN 0.186 nan 8.300 nan 0.000 0.512 127 C N -1.746 117.660 119.300 0.177 0.000 2.618 127 C HA 0.180 4.640 4.460 0.000 0.000 0.264 127 C C 1.305 176.343 174.990 0.080 0.000 1.334 127 C CA -0.059 59.062 59.018 0.172 0.000 1.731 127 C CB -1.802 26.082 27.740 0.241 0.000 1.852 127 C HN 0.680 nan 8.230 nan 0.000 0.566 128 Y N 1.333 121.561 120.300 -0.120 0.000 4.798 128 Y HA -0.159 4.391 4.550 0.000 0.000 0.237 128 Y C 1.012 176.751 175.900 -0.269 0.000 1.017 128 Y CA 0.485 58.524 58.100 -0.103 0.000 2.010 128 Y CB -1.534 36.906 38.460 -0.033 0.000 1.582 128 Y HN 0.621 nan 8.280 nan 0.000 0.621 129 G N 1.096 109.526 108.800 -0.616 0.000 2.305 129 G HA2 0.410 4.370 3.960 0.000 0.000 0.243 129 G HA3 0.410 4.370 3.960 0.000 0.000 0.243 129 G C 0.634 175.147 174.900 -0.644 0.000 1.288 129 G CA 0.243 44.498 45.100 -1.408 0.000 0.901 129 G HN 0.918 nan 8.290 nan 0.000 0.516 130 G N 0.870 109.514 108.800 -0.260 0.000 2.416 130 G HA2 0.603 4.563 3.960 0.000 0.000 0.324 130 G HA3 0.603 4.563 3.960 0.000 0.000 0.324 130 G C -0.623 174.279 174.900 0.003 0.000 1.194 130 G CA -0.614 44.412 45.100 -0.122 0.000 0.922 130 G HN 0.622 nan 8.290 nan 0.000 0.467 131 L N 1.191 122.399 121.223 -0.026 0.000 2.393 131 L HA 0.686 5.027 4.340 0.000 0.000 0.260 131 L C -0.099 176.712 176.870 -0.099 0.000 1.002 131 L CA -0.889 53.838 54.840 -0.190 0.000 0.818 131 L CB 2.635 44.511 42.059 -0.305 0.000 1.369 131 L HN 0.809 nan 8.230 nan 0.000 0.412 132 Q N -0.585 119.008 119.800 -0.344 0.000 2.814 132 Q HA 0.494 4.834 4.340 0.000 0.000 0.322 132 Q C -0.722 175.035 176.000 -0.405 0.000 0.888 132 Q CA -0.739 54.959 55.803 -0.175 0.000 0.768 132 Q CB 1.885 30.593 28.738 -0.049 0.000 1.443 132 Q HN 0.473 nan 8.270 nan 0.000 0.497 133 S N -1.183 114.423 115.700 -0.156 0.000 3.749 133 S HA -0.159 4.311 4.470 0.000 0.000 0.348 133 S C -0.920 173.585 174.600 -0.160 0.000 1.045 133 S CA 0.849 58.966 58.200 -0.139 0.000 1.051 133 S CB -1.939 61.163 63.200 -0.163 0.000 0.898 133 S HN 0.469 nan 8.310 nan 0.000 0.472 134 W N 1.828 123.125 121.300 -0.004 0.000 2.251 134 W HA 0.492 5.152 4.660 0.000 0.000 0.327 134 W C 0.835 177.364 176.519 0.016 0.000 1.361 134 W CA -0.108 57.255 57.345 0.030 0.000 1.234 134 W CB 0.387 29.919 29.460 0.120 0.000 1.212 134 W HN 0.128 nan 8.180 nan 0.000 0.557 135 K N 1.762 122.297 120.400 0.226 0.000 2.340 135 K HA 0.430 4.750 4.320 0.000 0.000 0.244 135 K C -0.203 176.493 176.600 0.159 0.000 0.973 135 K CA -1.418 54.954 56.287 0.141 0.000 0.828 135 K CB 1.533 34.077 32.500 0.074 0.000 1.226 135 K HN 0.261 nan 8.250 nan 0.000 0.437 136 R N 0.316 120.882 120.500 0.111 0.000 2.523 136 R HA -0.050 4.290 4.340 0.000 0.000 0.281 136 R C 0.674 177.035 176.300 0.100 0.000 0.969 136 R CA 2.100 58.258 56.100 0.096 0.000 1.093 136 R CB -0.188 30.152 30.300 0.065 0.000 0.917 136 R HN 0.920 nan 8.270 nan 0.000 0.408 137 G N 2.694 111.558 108.800 0.107 0.000 2.195 137 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 137 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 137 G C -0.409 174.575 174.900 0.140 0.000 0.984 137 G CA 0.098 45.263 45.100 0.108 0.000 0.633 137 G HN 0.644 nan 8.290 nan 0.000 0.525 138 D N 1.372 121.883 120.400 0.184 0.000 2.425 138 D HA 0.419 5.059 4.640 0.000 0.000 0.247 138 D C -0.272 176.189 176.300 0.268 0.000 1.147 138 D CA 0.183 54.334 54.000 0.251 0.000 0.879 138 D CB 1.144 42.187 40.800 0.404 0.000 1.179 138 D HN 0.194 nan 8.370 nan 0.000 0.456 139 D N 2.926 123.487 120.400 0.268 0.000 2.412 139 D HA 0.187 4.827 4.640 0.000 0.000 0.224 139 D C -1.899 174.628 176.300 0.377 0.000 1.093 139 D CA -2.258 51.912 54.000 0.284 0.000 0.850 139 D CB 1.749 42.718 40.800 0.283 0.000 1.046 139 D HN -0.046 nan 8.370 nan 0.000 0.507 140 P HA -0.087 nan 4.420 nan 0.000 0.218 140 P C 1.068 178.672 177.300 0.506 0.000 1.148 140 P CA 1.090 64.402 63.100 0.353 0.000 0.822 140 P CB 0.129 31.796 31.700 -0.055 0.000 0.784 141 W N -0.581 120.990 121.300 0.452 0.000 2.381 141 W HA -0.120 4.540 4.660 0.000 0.000 0.301 141 W C 2.451 179.301 176.519 0.551 0.000 1.205 141 W CA 1.285 58.896 57.345 0.444 0.000 1.285 141 W CB -1.424 28.147 29.460 0.185 0.000 1.133 141 W HN -0.128 nan 8.180 nan 0.000 0.521 142 T N 0.073 115.053 114.554 0.710 0.000 2.746 142 T HA -0.179 4.172 4.350 0.000 0.000 0.267 142 T C 1.494 176.341 174.700 0.245 0.000 1.039 142 T CA 1.426 63.791 62.100 0.443 0.000 1.142 142 T CB -0.273 68.761 68.868 0.277 0.000 0.866 142 T HN 0.015 nan 8.240 nan 0.000 0.444 143 E N 0.635 121.035 120.200 0.334 0.000 2.077 143 E HA -0.124 4.226 4.350 0.000 0.000 0.193 143 E C 1.950 178.841 176.600 0.484 0.000 0.989 143 E CA 1.144 57.728 56.400 0.306 0.000 0.800 143 E CB -0.511 29.398 29.700 0.348 0.000 0.746 143 E HN 0.684 nan 8.360 nan 0.000 0.452 144 H N 0.031 119.478 119.070 0.627 0.000 2.352 144 H HA -0.101 4.455 4.556 0.000 0.000 0.299 144 H C 1.909 177.519 175.328 0.469 0.000 1.097 144 H CA 1.415 57.916 56.048 0.755 0.000 1.311 144 H CB 0.226 30.422 29.762 0.723 0.000 1.377 144 H HN 0.195 nan 8.280 nan 0.000 0.504 145 A N 0.540 123.655 122.820 0.492 0.000 1.968 145 A HA -0.122 4.198 4.320 0.000 0.000 0.217 145 A C 2.203 179.777 177.584 -0.017 0.000 1.169 145 A CA 1.324 53.491 52.037 0.217 0.000 0.638 145 A CB -0.343 18.704 19.000 0.078 0.000 0.812 145 A HN 0.424 nan 8.150 nan 0.000 0.446 146 K N -1.513 118.786 120.400 -0.168 0.000 2.057 146 K HA -0.163 4.157 4.320 0.000 0.000 0.206 146 K C 1.569 177.786 176.600 -0.639 0.000 1.050 146 K CA 1.677 57.653 56.287 -0.518 0.000 0.935 146 K CB -0.216 31.791 32.500 -0.820 0.000 0.715 146 K HN 0.682 nan 8.250 nan 0.000 0.439 147 W N -0.982 120.100 121.300 -0.363 0.000 2.808 147 W HA 0.195 4.855 4.660 0.000 0.000 0.266 147 W C -0.008 176.036 176.519 -0.793 0.000 1.247 147 W CA -0.673 56.205 57.345 -0.778 0.000 1.440 147 W CB 0.592 29.194 29.460 -1.430 0.000 1.040 147 W HN -0.120 nan 8.180 nan 0.000 0.606 148 F N 0.639 120.836 119.950 0.411 0.000 2.564 148 F HA 0.346 4.874 4.527 0.000 0.000 0.329 148 F C -1.816 174.155 175.800 0.286 0.000 1.458 148 F CA -2.938 55.279 58.000 0.363 0.000 1.117 148 F CB -0.204 39.066 39.000 0.450 0.000 1.383 148 F HN -0.280 nan 8.300 nan 0.000 0.571 149 P HA -0.156 nan 4.420 nan 0.000 0.219 149 P C 1.349 178.754 177.300 0.175 0.000 1.146 149 P CA 1.440 64.644 63.100 0.174 0.000 0.808 149 P CB 0.223 31.977 31.700 0.090 0.000 0.779 150 S N -2.061 113.764 115.700 0.208 0.000 2.577 150 S HA 0.045 4.515 4.470 0.000 0.000 0.219 150 S C 0.815 175.520 174.600 0.175 0.000 0.962 150 S CA -0.562 57.737 58.200 0.165 0.000 0.921 150 S CB -1.511 61.782 63.200 0.154 0.000 0.789 150 S HN 0.163 nan 8.310 nan 0.000 0.497 151 C N 2.604 122.043 119.300 0.231 0.000 2.592 151 C HA 0.206 4.666 4.460 0.000 0.000 0.408 151 C C 1.739 176.718 174.990 -0.020 0.000 1.436 151 C CA 0.077 59.220 59.018 0.207 0.000 1.595 151 C CB -0.861 27.067 27.740 0.314 0.000 2.487 151 C HN 0.726 nan 8.230 nan 0.000 0.610 152 Q N 3.168 122.828 119.800 -0.233 0.000 2.311 152 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 152 Q C 1.506 177.191 176.000 -0.525 0.000 0.954 152 Q CA 1.312 56.867 55.803 -0.414 0.000 0.885 152 Q CB -0.049 28.409 28.738 -0.467 0.000 0.963 152 Q HN 0.980 nan 8.270 nan 0.000 0.471 153 F N 0.963 120.409 119.950 -0.839 0.000 2.113 153 F HA -0.198 4.329 4.527 0.000 0.000 0.297 153 F C 1.767 177.474 175.800 -0.156 0.000 1.103 153 F CA 0.972 58.724 58.000 -0.415 0.000 1.248 153 F CB -0.319 38.512 39.000 -0.280 0.000 0.999 153 F HN 0.091 nan 8.300 nan 0.000 0.475 154 L N 0.691 121.756 121.223 -0.263 0.000 2.012 154 L HA -0.192 4.148 4.340 0.000 0.000 0.210 154 L C 2.097 178.834 176.870 -0.223 0.000 1.073 154 L CA 1.971 56.650 54.840 -0.269 0.000 0.748 154 L CB -1.084 40.809 42.059 -0.277 0.000 0.891 154 L HN 0.289 nan 8.230 nan 0.000 0.431 155 L N -0.919 120.208 121.223 -0.160 0.000 2.056 155 L HA -0.149 4.191 4.340 0.000 0.000 0.207 155 L C 2.863 179.631 176.870 -0.169 0.000 1.078 155 L CA 0.977 55.751 54.840 -0.111 0.000 0.749 155 L CB -0.591 41.430 42.059 -0.062 0.000 0.901 155 L HN 0.250 nan 8.230 nan 0.000 0.433 156 R N -0.369 119.997 120.500 -0.223 0.000 2.081 156 R HA -0.112 4.229 4.340 0.000 0.000 0.235 156 R C 2.445 178.585 176.300 -0.267 0.000 1.131 156 R CA 1.691 57.667 56.100 -0.206 0.000 0.960 156 R CB -0.424 29.768 30.300 -0.179 0.000 0.856 156 R HN 0.331 nan 8.270 nan 0.000 0.436 157 S N 0.502 115.948 115.700 -0.422 0.000 2.345 157 S HA -0.032 4.438 4.470 0.000 0.000 0.219 157 S C 1.657 175.947 174.600 -0.516 0.000 1.031 157 S CA 1.063 58.955 58.200 -0.514 0.000 0.984 157 S CB 0.113 62.854 63.200 -0.765 0.000 0.874 157 S HN 0.159 nan 8.310 nan 0.000 0.451 158 K N 0.234 120.339 120.400 -0.491 0.000 2.367 158 K HA 0.360 4.680 4.320 0.000 0.000 0.195 158 K C 0.936 177.410 176.600 -0.210 0.000 1.060 158 K CA 0.548 56.533 56.287 -0.503 0.000 1.022 158 K CB 0.243 32.342 32.500 -0.667 0.000 0.894 158 K HN 0.409 nan 8.250 nan 0.000 0.540 159 G N 1.422 110.150 108.800 -0.121 0.000 2.730 159 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 159 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 159 G C 0.281 175.211 174.900 0.049 0.000 1.343 159 G CA 0.022 45.099 45.100 -0.039 0.000 0.826 159 G HN 0.168 nan 8.290 nan 0.000 0.582 160 R N -0.198 120.321 120.500 0.031 0.000 2.075 160 R HA -0.033 4.307 4.340 0.000 0.000 0.232 160 R C 2.190 178.538 176.300 0.080 0.000 1.126 160 R CA 2.230 58.358 56.100 0.046 0.000 0.963 160 R CB -0.292 30.013 30.300 0.007 0.000 0.858 160 R HN 0.608 nan 8.270 nan 0.000 0.435 161 D N -0.194 120.249 120.400 0.071 0.000 2.117 161 D HA -0.199 4.441 4.640 0.000 0.000 0.197 161 D C 1.514 177.897 176.300 0.138 0.000 0.987 161 D CA 1.125 55.181 54.000 0.092 0.000 0.829 161 D CB -0.333 40.505 40.800 0.064 0.000 0.961 161 D HN 0.215 nan 8.370 nan 0.000 0.460 162 F N 1.334 121.289 119.950 0.009 0.000 2.134 162 F HA -0.191 4.337 4.527 0.000 0.000 0.299 162 F C 2.095 177.916 175.800 0.035 0.000 1.097 162 F CA 1.011 59.014 58.000 0.005 0.000 1.264 162 F CB -0.289 38.683 39.000 -0.047 0.000 1.001 162 F HN -0.203 nan 8.300 nan 0.000 0.479 163 V N 0.630 120.524 119.914 -0.033 0.000 2.343 163 V HA -0.325 3.795 4.120 0.000 0.000 0.247 163 V C 2.608 178.636 176.094 -0.109 0.000 1.051 163 V CA 2.315 64.549 62.300 -0.110 0.000 1.036 163 V CB -1.108 30.754 31.823 0.064 0.000 0.654 163 V HN 0.541 nan 8.190 nan 0.000 0.451 164 H N -0.121 118.892 119.070 -0.096 0.000 2.319 164 H HA -0.179 4.377 4.556 0.000 0.000 0.299 164 H C 2.636 177.897 175.328 -0.111 0.000 1.092 164 H CA 2.055 58.055 56.048 -0.079 0.000 1.302 164 H CB -0.002 29.734 29.762 -0.043 0.000 1.373 164 H HN 0.455 nan 8.280 nan 0.000 0.497 165 S N -0.309 115.314 115.700 -0.128 0.000 2.359 165 S HA -0.120 4.350 4.470 0.000 0.000 0.224 165 S C 2.406 176.859 174.600 -0.244 0.000 1.035 165 S CA 1.593 59.684 58.200 -0.182 0.000 1.018 165 S CB -0.620 62.524 63.200 -0.094 0.000 0.876 165 S HN 0.274 nan 8.310 nan 0.000 0.448 166 V N 2.136 121.853 119.914 -0.328 0.000 2.343 166 V HA -0.137 3.983 4.120 0.000 0.000 0.247 166 V C 2.893 178.908 176.094 -0.132 0.000 1.051 166 V CA 1.837 64.006 62.300 -0.219 0.000 1.036 166 V CB -0.746 30.818 31.823 -0.431 0.000 0.654 166 V HN 0.494 nan 8.190 nan 0.000 0.451 167 Q N 0.129 119.800 119.800 -0.213 0.000 2.135 167 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 167 Q C 2.319 178.192 176.000 -0.213 0.000 0.981 167 Q CA 2.136 57.820 55.803 -0.197 0.000 0.856 167 Q CB -0.289 28.346 28.738 -0.171 0.000 0.902 167 Q HN 0.930 nan 8.270 nan 0.000 0.425 168 E N -0.075 119.951 120.200 -0.290 0.000 2.112 168 E HA -0.105 4.246 4.350 0.000 0.000 0.190 168 E C 1.513 177.984 176.600 -0.215 0.000 0.979 168 E CA 1.572 57.809 56.400 -0.270 0.000 0.814 168 E CB -0.147 29.337 29.700 -0.360 0.000 0.762 168 E HN 0.281 nan 8.360 nan 0.000 0.460 169 T N -2.496 111.916 114.554 -0.236 0.000 3.107 169 T HA 0.065 4.415 4.350 0.000 0.000 0.249 169 T C 0.150 174.539 174.700 -0.518 0.000 1.096 169 T CA 0.111 62.012 62.100 -0.332 0.000 1.012 169 T CB -0.231 68.428 68.868 -0.349 0.000 0.977 169 T HN 0.232 nan 8.240 nan 0.000 0.527 170 H N 1.288 120.244 119.070 -0.190 0.000 2.471 170 H HA 0.649 5.205 4.556 0.000 0.000 0.234 170 H C -0.003 175.182 175.328 -0.239 0.000 1.388 170 H CA -0.194 55.725 56.048 -0.214 0.000 1.198 170 H CB 0.423 30.025 29.762 -0.268 0.000 1.714 170 H HN 0.404 nan 8.280 nan 0.000 0.536 171 S N 0.000 115.626 115.700 -0.123 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 171 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517