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_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 0.000 177.596 177.584 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 19.013 19.000 0.021 0.000 0.831 72 G N -0.668 108.146 108.800 0.022 0.000 4.665 72 G HA2 0.572 4.532 3.960 -0.000 0.000 0.219 72 G HA3 0.572 4.532 3.960 -0.000 0.000 0.219 72 G C 0.360 175.276 174.900 0.026 0.000 0.664 72 G CA 0.783 45.897 45.100 0.023 0.000 0.907 72 G HN 2.091 nan 8.290 nan 0.000 0.689 73 A N 1.533 124.370 122.820 0.028 0.000 2.409 73 A HA 0.651 4.970 4.320 -0.000 0.000 0.267 73 A C 0.834 178.441 177.584 0.038 0.000 1.127 73 A CA 0.853 52.909 52.037 0.032 0.000 0.795 73 A CB 0.024 19.043 19.000 0.032 0.000 1.061 73 A HN 1.061 nan 8.150 nan 0.000 0.502 74 T N 0.813 115.391 114.554 0.040 0.000 2.929 74 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 74 T C -0.038 174.696 174.700 0.058 0.000 1.014 74 T CA -0.848 61.280 62.100 0.047 0.000 1.051 74 T CB 0.781 69.675 68.868 0.044 0.000 1.028 74 T HN 0.348 nan 8.240 nan 0.000 0.485 75 L N 2.601 123.867 121.223 0.071 0.000 2.490 75 L HA 0.264 4.603 4.340 -0.000 0.000 0.274 75 L C 0.702 177.629 176.870 0.095 0.000 1.201 75 L CA 0.640 55.535 54.840 0.092 0.000 0.869 75 L CB 0.398 42.524 42.059 0.111 0.000 1.123 75 L HN 0.869 nan 8.230 nan 0.000 0.484 76 S N 4.696 120.451 115.700 0.091 0.000 2.564 76 S HA 0.228 4.698 4.470 -0.000 0.000 0.278 76 S C 1.226 175.899 174.600 0.122 0.000 1.333 76 S CA -0.482 57.765 58.200 0.077 0.000 1.048 76 S CB 0.589 63.812 63.200 0.038 0.000 0.900 76 S HN 0.509 nan 8.310 nan 0.000 0.505 77 R N 1.498 122.067 120.500 0.115 0.000 2.276 77 R HA 0.087 4.427 4.340 -0.000 0.000 0.196 77 R C 1.163 177.550 176.300 0.145 0.000 0.961 77 R CA 0.022 56.237 56.100 0.192 0.000 1.024 77 R CB 0.022 30.413 30.300 0.152 0.000 0.940 77 R HN 0.633 nan 8.270 nan 0.000 0.480 78 G N 2.989 111.779 108.800 -0.016 0.000 2.364 78 G HA2 0.263 4.223 3.960 -0.000 0.000 0.267 78 G HA3 0.263 4.223 3.960 -0.000 0.000 0.267 78 G C -2.420 172.189 174.900 -0.485 0.000 1.233 78 G CA -0.951 44.064 45.100 -0.141 0.000 0.885 78 G HN -0.074 nan 8.290 nan 0.000 0.490 79 P HA 0.145 nan 4.420 nan 0.000 0.265 79 P C 0.924 178.000 177.300 -0.374 0.000 1.193 79 P CA 0.096 62.659 63.100 -0.895 0.000 0.765 79 P CB 1.169 32.719 31.700 -0.249 0.000 0.823 80 A N 3.485 126.124 122.820 -0.300 0.000 1.908 80 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 80 A C 0.836 178.425 177.584 0.009 0.000 1.181 80 A CA 1.443 53.399 52.037 -0.135 0.000 0.627 80 A CB -0.796 18.158 19.000 -0.076 0.000 0.818 80 A HN 0.516 nan 8.150 nan 0.000 0.445 81 F N -0.365 119.593 119.950 0.013 0.000 2.660 81 F HA 0.474 5.001 4.527 -0.000 0.000 0.352 81 F C -2.484 173.376 175.800 0.101 0.000 1.257 81 F CA -3.408 54.624 58.000 0.054 0.000 1.200 81 F CB 1.268 40.350 39.000 0.137 0.000 1.473 81 F HN -0.034 nan 8.300 nan 0.000 0.561 82 P HA -0.116 nan 4.420 nan 0.000 0.216 82 P C 1.772 179.123 177.300 0.085 0.000 1.150 82 P CA 1.796 65.017 63.100 0.203 0.000 0.843 82 P CB 0.210 31.981 31.700 0.118 0.000 0.787 83 G N -1.019 107.848 108.800 0.112 0.000 2.432 83 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 83 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 83 G C 1.246 175.919 174.900 -0.378 0.000 1.135 83 G CA 0.536 45.586 45.100 -0.084 0.000 0.767 83 G HN 0.153 nan 8.290 nan 0.000 0.550 84 M N 1.777 120.968 119.600 -0.682 0.000 2.633 84 M HA 0.162 4.642 4.480 -0.000 0.000 0.226 84 M C 2.402 178.163 176.300 -0.898 0.000 1.137 84 M CA -0.191 54.635 55.300 -0.790 0.000 1.020 84 M CB -0.489 31.434 32.600 -1.128 0.000 1.675 84 M HN 0.227 nan 8.290 nan 0.000 0.500 85 G N -0.292 107.974 108.800 -0.891 0.000 2.470 85 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 85 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 85 G C 0.854 175.298 174.900 -0.760 0.000 1.121 85 G CA 0.313 44.658 45.100 -1.259 0.000 0.766 85 G HN 0.493 nan 8.290 nan 0.000 0.553 86 S N 0.075 115.487 115.700 -0.481 0.000 2.481 86 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 86 S C 1.260 175.696 174.600 -0.274 0.000 1.247 86 S CA -0.131 57.894 58.200 -0.292 0.000 1.053 86 S CB 1.214 64.293 63.200 -0.201 0.000 0.925 86 S HN 0.493 nan 8.310 nan 0.000 0.491 87 E N 3.511 123.599 120.200 -0.186 0.000 2.077 87 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 87 E C 1.610 178.166 176.600 -0.073 0.000 0.989 87 E CA 1.506 57.840 56.400 -0.110 0.000 0.800 87 E CB -0.116 29.561 29.700 -0.038 0.000 0.746 87 E HN 0.923 nan 8.360 nan 0.000 0.452 88 E N 0.182 120.340 120.200 -0.070 0.000 2.070 88 E HA -0.226 4.124 4.350 -0.000 0.000 0.197 88 E C 2.188 178.758 176.600 -0.049 0.000 1.004 88 E CA 1.569 57.939 56.400 -0.050 0.000 0.805 88 E CB -0.057 29.613 29.700 -0.050 0.000 0.744 88 E HN 0.327 nan 8.360 nan 0.000 0.451 89 L N -0.078 121.089 121.223 -0.093 0.000 2.056 89 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 89 L C 2.706 179.531 176.870 -0.076 0.000 1.078 89 L CA 0.949 55.725 54.840 -0.106 0.000 0.749 89 L CB -0.423 41.528 42.059 -0.181 0.000 0.901 89 L HN 0.108 nan 8.230 nan 0.000 0.433 90 R N 0.060 120.512 120.500 -0.081 0.000 2.083 90 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 90 R C 2.326 178.771 176.300 0.242 0.000 1.137 90 R CA 1.387 57.518 56.100 0.053 0.000 0.951 90 R CB -0.528 29.802 30.300 0.050 0.000 0.851 90 R HN 0.335 nan 8.270 nan 0.000 0.434 91 L N 0.325 121.649 121.223 0.168 0.000 2.042 91 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 91 L C 2.413 179.437 176.870 0.255 0.000 1.076 91 L CA 1.522 56.482 54.840 0.200 0.000 0.749 91 L CB -0.508 41.568 42.059 0.029 0.000 0.893 91 L HN 0.268 nan 8.230 nan 0.000 0.432 92 A N -0.512 122.395 122.820 0.146 0.000 2.019 92 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 92 A C 2.360 180.086 177.584 0.236 0.000 1.164 92 A CA 1.626 53.746 52.037 0.139 0.000 0.644 92 A CB -0.578 18.447 19.000 0.041 0.000 0.805 92 A HN 0.632 nan 8.150 nan 0.000 0.449 93 S N -1.335 114.481 115.700 0.194 0.000 2.507 93 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 93 S C 1.135 175.811 174.600 0.126 0.000 0.988 93 S CA 0.872 59.166 58.200 0.157 0.000 0.944 93 S CB -0.692 62.519 63.200 0.018 0.000 0.762 93 S HN 0.405 nan 8.310 nan 0.000 0.526 94 F N 1.654 121.711 119.950 0.178 0.000 2.732 94 F HA 0.239 4.766 4.527 -0.000 0.000 0.303 94 F C 1.726 177.566 175.800 0.067 0.000 1.110 94 F CA -0.922 57.094 58.000 0.025 0.000 1.355 94 F CB -0.605 38.247 39.000 -0.247 0.000 1.081 94 F HN 0.319 nan 8.300 nan 0.000 0.565 95 Y N 0.671 121.097 120.300 0.209 0.000 2.181 95 Y HA -0.275 4.274 4.550 -0.000 0.000 0.284 95 Y C 1.435 177.440 175.900 0.175 0.000 1.179 95 Y CA 1.535 59.728 58.100 0.155 0.000 1.179 95 Y CB -1.316 37.205 38.460 0.101 0.000 0.973 95 Y HN 0.187 nan 8.280 nan 0.000 0.519 96 D N -1.267 118.756 120.400 -0.629 0.000 2.427 96 D HA -0.068 4.572 4.640 -0.000 0.000 0.224 96 D C 0.106 176.375 176.300 -0.051 0.000 1.157 96 D CA -0.651 53.107 54.000 -0.404 0.000 0.828 96 D CB -1.190 39.213 40.800 -0.662 0.000 0.974 96 D HN 0.607 nan 8.370 nan 0.000 0.498 97 W N 2.486 123.642 121.300 -0.240 0.000 2.295 97 W HA 0.122 4.782 4.660 0.000 0.000 0.335 97 W C -2.177 174.256 176.519 -0.142 0.000 1.351 97 W CA -1.363 55.810 57.345 -0.286 0.000 1.273 97 W CB 0.577 29.957 29.460 -0.133 0.000 1.214 97 W HN -0.080 nan 8.180 nan 0.000 0.563 98 P HA -0.099 nan 4.420 nan 0.000 0.266 98 P C 0.704 177.808 177.300 -0.326 0.000 1.195 98 P CA 0.479 63.346 63.100 -0.389 0.000 0.768 98 P CB 0.531 31.944 31.700 -0.479 0.000 0.838 99 L N 1.441 122.569 121.223 -0.158 0.000 2.465 99 L HA -0.074 4.266 4.340 -0.000 0.000 0.224 99 L C 1.787 178.598 176.870 -0.099 0.000 1.145 99 L CA 1.314 56.100 54.840 -0.089 0.000 0.834 99 L CB -1.222 40.813 42.059 -0.041 0.000 0.944 99 L HN 0.460 nan 8.230 nan 0.000 0.451 100 T N -2.643 111.824 114.554 -0.145 0.000 3.081 100 T HA 0.271 4.621 4.350 -0.000 0.000 0.255 100 T C 1.017 175.638 174.700 -0.132 0.000 1.113 100 T CA 0.239 62.270 62.100 -0.115 0.000 1.082 100 T CB -0.057 68.747 68.868 -0.107 0.000 0.939 100 T HN 0.225 nan 8.240 nan 0.000 0.506 101 A N 1.330 124.003 122.820 -0.244 0.000 2.406 101 A HA 0.408 4.728 4.320 -0.000 0.000 0.243 101 A C 0.807 178.393 177.584 0.004 0.000 1.082 101 A CA -0.359 51.538 52.037 -0.233 0.000 0.786 101 A CB 0.270 18.834 19.000 -0.725 0.000 1.029 101 A HN 0.453 nan 8.150 nan 0.000 0.495 102 E N -0.585 119.680 120.200 0.109 0.000 2.601 102 E HA 0.273 4.623 4.350 -0.000 0.000 0.219 102 E C -1.078 175.615 176.600 0.154 0.000 0.964 102 E CA 0.056 56.530 56.400 0.123 0.000 1.050 102 E CB 1.079 30.844 29.700 0.108 0.000 1.068 102 E HN 0.382 nan 8.360 nan 0.000 0.496 103 V N 2.807 122.845 119.914 0.206 0.000 2.588 103 V HA 0.353 4.473 4.120 -0.000 0.000 0.304 103 V C -2.459 173.622 176.094 -0.022 0.000 1.042 103 V CA -2.178 60.161 62.300 0.066 0.000 0.877 103 V CB 1.836 33.642 31.823 -0.029 0.000 0.996 103 V HN -0.009 nan 8.190 nan 0.000 0.425 104 P HA 0.284 nan 4.420 nan 0.000 0.276 104 P C -2.382 174.503 177.300 -0.692 0.000 1.230 104 P CA -1.770 61.154 63.100 -0.293 0.000 0.776 104 P CB 0.802 32.382 31.700 -0.199 0.000 0.888 105 P HA -0.247 nan 4.420 nan 0.000 0.218 105 P C 1.566 178.214 177.300 -1.086 0.000 1.154 105 P CA 1.569 63.703 63.100 -1.610 0.000 0.872 105 P CB -0.005 31.020 31.700 -1.126 0.000 0.790 106 E N -0.651 119.192 120.200 -0.595 0.000 2.058 106 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 106 E C 1.890 178.288 176.600 -0.337 0.000 0.997 106 E CA 1.270 57.446 56.400 -0.372 0.000 0.801 106 E CB -0.661 28.906 29.700 -0.221 0.000 0.746 106 E HN 0.055 nan 8.360 nan 0.000 0.450 107 L N 0.784 121.801 121.223 -0.342 0.000 2.017 107 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 107 L C 2.600 179.262 176.870 -0.347 0.000 1.073 107 L CA 1.254 55.931 54.840 -0.271 0.000 0.745 107 L CB -1.004 40.925 42.059 -0.216 0.000 0.894 107 L HN 0.169 nan 8.230 nan 0.000 0.432 108 L N -1.200 119.703 121.223 -0.533 0.000 2.012 108 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 108 L C 2.635 179.390 176.870 -0.190 0.000 1.073 108 L CA 1.438 56.007 54.840 -0.450 0.000 0.748 108 L CB -0.858 40.714 42.059 -0.811 0.000 0.891 108 L HN 0.283 nan 8.230 nan 0.000 0.431 109 A N -0.128 122.495 122.820 -0.328 0.000 1.902 109 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 109 A C 2.536 180.076 177.584 -0.074 0.000 1.181 109 A CA 1.777 53.763 52.037 -0.086 0.000 0.623 109 A CB -0.807 18.124 19.000 -0.115 0.000 0.818 109 A HN 0.420 nan 8.150 nan 0.000 0.443 110 A N -0.162 122.583 122.820 -0.125 0.000 1.908 110 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 110 A C 2.221 179.713 177.584 -0.154 0.000 1.181 110 A CA 1.929 53.941 52.037 -0.042 0.000 0.627 110 A CB -0.864 18.127 19.000 -0.016 0.000 0.818 110 A HN 1.200 nan 8.150 nan 0.000 0.445 111 A N -1.777 120.709 122.820 -0.558 0.000 2.291 111 A HA 0.427 4.747 4.320 -0.000 0.000 0.220 111 A C 1.673 178.954 177.584 -0.504 0.000 1.262 111 A CA 1.097 52.378 52.037 -1.259 0.000 0.867 111 A CB -1.199 17.161 19.000 -1.067 0.000 0.888 111 A HN 1.935 nan 8.150 nan 0.000 0.487 112 G N -1.955 106.782 108.800 -0.105 0.000 2.175 112 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 112 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 112 G C -0.066 174.756 174.900 -0.129 0.000 0.982 112 G CA 0.147 45.200 45.100 -0.078 0.000 0.641 112 G HN 0.351 nan 8.290 nan 0.000 0.527 113 F N 0.963 120.956 119.950 0.071 0.000 2.385 113 F HA 0.719 5.246 4.527 -0.000 0.000 0.336 113 F C 0.626 176.545 175.800 0.199 0.000 1.100 113 F CA -1.234 56.795 58.000 0.047 0.000 1.116 113 F CB 0.871 39.859 39.000 -0.019 0.000 1.166 113 F HN 0.205 nan 8.300 nan 0.000 0.511 114 F N -0.461 119.626 119.950 0.227 0.000 2.561 114 F HA 0.481 5.008 4.527 -0.000 0.000 0.321 114 F C -0.451 175.198 175.800 -0.251 0.000 1.065 114 F CA -1.234 56.730 58.000 -0.059 0.000 0.934 114 F CB 0.804 39.749 39.000 -0.092 0.000 1.215 114 F HN 0.526 nan 8.300 nan 0.000 0.471 115 H N 1.303 119.916 119.070 -0.761 0.000 2.683 115 H HA 0.139 4.695 4.556 -0.000 0.000 0.339 115 H C 0.763 176.046 175.328 -0.074 0.000 1.081 115 H CA 0.408 56.109 56.048 -0.579 0.000 1.432 115 H CB 1.770 31.030 29.762 -0.836 0.000 1.462 115 H HN 0.984 nan 8.280 nan 0.000 0.557 116 T N 0.837 115.221 114.554 -0.283 0.000 3.088 116 T HA 0.117 4.466 4.350 -0.000 0.000 0.259 116 T C 1.447 175.938 174.700 -0.349 0.000 1.122 116 T CA 0.474 62.494 62.100 -0.133 0.000 1.095 116 T CB 0.184 69.050 68.868 -0.003 0.000 0.930 116 T HN 0.858 nan 8.240 nan 0.000 0.508 117 G N 1.113 109.258 108.800 -1.091 0.000 2.157 117 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.239 117 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.239 117 G C -0.172 174.294 174.900 -0.722 0.000 0.982 117 G CA -0.036 44.536 45.100 -0.880 0.000 0.650 117 G HN 0.724 nan 8.290 nan 0.000 0.527 118 H N 0.267 119.167 119.070 -0.283 0.000 2.727 118 H HA 0.485 5.040 4.556 -0.000 0.000 0.330 118 H C 0.930 176.276 175.328 0.030 0.000 0.986 118 H CA -0.012 55.991 56.048 -0.075 0.000 1.251 118 H CB 1.491 31.215 29.762 -0.063 0.000 1.493 118 H HN 0.393 nan 8.280 nan 0.000 0.515 119 Q N 0.944 120.816 119.800 0.120 0.000 1.473 119 Q HA -0.269 4.071 4.340 -0.000 0.000 0.398 119 Q C 0.414 176.442 176.000 0.048 0.000 0.949 119 Q CA 2.009 57.837 55.803 0.041 0.000 0.671 119 Q CB -0.582 28.168 28.738 0.020 0.000 4.486 119 Q HN 0.893 nan 8.270 nan 0.000 0.628 120 D N 0.288 120.651 120.400 -0.061 0.000 2.587 120 D HA 0.161 4.801 4.640 -0.000 0.000 0.233 120 D C -0.739 175.791 176.300 0.383 0.000 1.213 120 D CA -0.042 53.878 54.000 -0.133 0.000 0.827 120 D CB -0.115 40.463 40.800 -0.370 0.000 1.006 120 D HN 0.234 nan 8.370 nan 0.000 0.490 121 K N 0.343 120.950 120.400 0.346 0.000 2.322 121 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 121 K C 0.120 176.891 176.600 0.287 0.000 1.042 121 K CA -0.582 55.862 56.287 0.261 0.000 0.958 121 K CB 1.941 34.507 32.500 0.111 0.000 0.984 121 K HN 0.138 nan 8.250 nan 0.000 0.473 122 V N 0.031 120.046 119.914 0.168 0.000 3.102 122 V HA 0.659 4.778 4.120 -0.000 0.000 0.312 122 V C -0.751 175.224 176.094 -0.199 0.000 1.135 122 V CA -1.154 61.132 62.300 -0.023 0.000 1.022 122 V CB 2.158 34.011 31.823 0.050 0.000 1.056 122 V HN 0.719 nan 8.190 nan 0.000 0.436 123 R N 0.758 120.958 120.500 -0.501 0.000 2.673 123 R HA 0.589 4.928 4.340 -0.000 0.000 0.281 123 R C -1.242 174.873 176.300 -0.308 0.000 0.991 123 R CA -0.415 55.364 56.100 -0.534 0.000 0.896 123 R CB 1.946 31.676 30.300 -0.949 0.000 1.201 123 R HN 1.058 nan 8.270 nan 0.000 0.457 124 C N 4.061 123.310 119.300 -0.086 0.000 2.593 124 C HA 0.204 4.664 4.460 -0.000 0.000 0.409 124 C C 2.077 177.179 174.990 0.187 0.000 1.304 124 C CA -0.565 58.391 59.018 -0.103 0.000 2.007 124 C CB -0.839 26.735 27.740 -0.277 0.000 2.614 124 C HN 0.914 nan 8.230 nan 0.000 0.585 125 F N 4.125 124.209 119.950 0.224 0.000 2.216 125 F HA 0.034 4.561 4.527 -0.000 0.000 0.300 125 F C 1.404 177.359 175.800 0.259 0.000 1.085 125 F CA 1.275 59.459 58.000 0.307 0.000 1.326 125 F CB -0.958 38.056 39.000 0.023 0.000 1.027 125 F HN 0.585 nan 8.300 nan 0.000 0.497 126 F N 1.638 121.002 119.950 -0.977 0.000 2.104 126 F HA -0.039 4.488 4.527 -0.000 0.000 0.288 126 F C 2.687 178.402 175.800 -0.142 0.000 1.107 126 F CA 1.590 59.195 58.000 -0.658 0.000 1.208 126 F CB -0.833 37.715 39.000 -0.753 0.000 1.033 126 F HN 0.229 nan 8.300 nan 0.000 0.478 127 C N -1.865 117.583 119.300 0.246 0.000 2.539 127 C HA 0.127 4.587 4.460 -0.000 0.000 0.268 127 C C 1.402 176.471 174.990 0.131 0.000 1.395 127 C CA -0.097 59.053 59.018 0.220 0.000 1.757 127 C CB -1.895 25.992 27.740 0.245 0.000 1.851 127 C HN 0.676 nan 8.230 nan 0.000 0.545 128 Y N 1.381 121.649 120.300 -0.053 0.000 4.604 128 Y HA -0.168 4.382 4.550 -0.000 0.000 0.230 128 Y C 0.975 176.751 175.900 -0.207 0.000 1.066 128 Y CA 0.507 58.579 58.100 -0.047 0.000 1.990 128 Y CB -1.485 36.980 38.460 0.007 0.000 1.619 128 Y HN 0.621 nan 8.280 nan 0.000 0.649 129 G N 0.786 109.273 108.800 -0.522 0.000 2.398 129 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 129 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 129 G C 0.507 175.048 174.900 -0.599 0.000 1.289 129 G CA 0.165 44.552 45.100 -1.188 0.000 0.869 129 G HN 0.877 nan 8.290 nan 0.000 0.543 130 G N 1.025 109.688 108.800 -0.229 0.000 2.422 130 G HA2 0.570 4.530 3.960 -0.000 0.000 0.317 130 G HA3 0.570 4.530 3.960 -0.000 0.000 0.317 130 G C -0.483 174.419 174.900 0.002 0.000 1.210 130 G CA -0.560 44.482 45.100 -0.096 0.000 0.930 130 G HN 0.585 nan 8.290 nan 0.000 0.468 131 L N 1.406 122.612 121.223 -0.029 0.000 2.323 131 L HA 0.762 5.102 4.340 -0.000 0.000 0.265 131 L C 0.062 176.858 176.870 -0.123 0.000 1.012 131 L CA -0.895 53.823 54.840 -0.204 0.000 0.820 131 L CB 2.480 44.345 42.059 -0.322 0.000 1.334 131 L HN 0.799 nan 8.230 nan 0.000 0.427 132 Q N -0.672 118.921 119.800 -0.346 0.000 2.737 132 Q HA 0.388 4.728 4.340 -0.000 0.000 0.307 132 Q C -0.922 174.880 176.000 -0.330 0.000 0.905 132 Q CA -0.734 54.972 55.803 -0.162 0.000 0.753 132 Q CB 1.791 30.499 28.738 -0.050 0.000 1.463 132 Q HN 0.490 nan 8.270 nan 0.000 0.455 133 S N -1.009 114.633 115.700 -0.097 0.000 3.711 133 S HA -0.166 4.304 4.470 -0.000 0.000 0.374 133 S C -0.770 173.782 174.600 -0.080 0.000 0.969 133 S CA 0.917 59.070 58.200 -0.078 0.000 1.198 133 S CB -1.983 61.151 63.200 -0.111 0.000 0.903 133 S HN 0.456 nan 8.310 nan 0.000 0.493 134 W N 1.559 122.865 121.300 0.009 0.000 2.137 134 W HA 0.547 5.207 4.660 -0.000 0.000 0.344 134 W C 0.894 177.435 176.519 0.038 0.000 1.286 134 W CA -0.149 57.224 57.345 0.046 0.000 1.240 134 W CB 0.456 29.984 29.460 0.113 0.000 1.141 134 W HN 0.165 nan 8.180 nan 0.000 0.579 135 K N 1.378 121.950 120.400 0.287 0.000 2.426 135 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 135 K C -0.312 176.392 176.600 0.173 0.000 0.941 135 K CA -1.354 55.034 56.287 0.169 0.000 0.808 135 K CB 1.878 34.439 32.500 0.101 0.000 1.265 135 K HN 0.294 nan 8.250 nan 0.000 0.432 136 R N 1.117 121.690 120.500 0.122 0.000 2.485 136 R HA -0.083 4.257 4.340 -0.000 0.000 0.304 136 R C 0.423 176.786 176.300 0.106 0.000 0.934 136 R CA 2.116 58.278 56.100 0.103 0.000 1.102 136 R CB -0.384 29.959 30.300 0.071 0.000 0.906 136 R HN 0.942 nan 8.270 nan 0.000 0.407 137 G N 3.468 112.336 108.800 0.113 0.000 2.279 137 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.223 137 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.223 137 G C -0.245 174.745 174.900 0.150 0.000 1.015 137 G CA 0.149 45.316 45.100 0.112 0.000 0.621 137 G HN 0.685 nan 8.290 nan 0.000 0.506 138 D N 1.561 122.080 120.400 0.199 0.000 2.531 138 D HA 0.406 5.046 4.640 -0.000 0.000 0.239 138 D C 0.070 176.554 176.300 0.307 0.000 1.144 138 D CA 0.587 54.755 54.000 0.280 0.000 0.869 138 D CB 0.911 41.964 40.800 0.421 0.000 1.160 138 D HN 0.372 nan 8.370 nan 0.000 0.484 139 D N 2.709 123.297 120.400 0.313 0.000 2.359 139 D HA 0.226 4.866 4.640 -0.000 0.000 0.230 139 D C -1.813 174.754 176.300 0.445 0.000 1.118 139 D CA -2.010 52.182 54.000 0.321 0.000 0.844 139 D CB 1.442 42.426 40.800 0.306 0.000 1.059 139 D HN 0.005 nan 8.370 nan 0.000 0.493 140 P HA -0.136 nan 4.420 nan 0.000 0.215 140 P C 0.945 178.622 177.300 0.627 0.000 1.157 140 P CA 1.202 64.569 63.100 0.445 0.000 0.874 140 P CB 0.062 31.786 31.700 0.041 0.000 0.790 141 W N -0.461 121.127 121.300 0.481 0.000 2.335 141 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 141 W C 2.505 179.374 176.519 0.584 0.000 1.213 141 W CA 1.427 59.048 57.345 0.461 0.000 1.274 141 W CB -1.388 28.185 29.460 0.189 0.000 1.148 141 W HN -0.089 nan 8.180 nan 0.000 0.498 142 T N 0.073 115.090 114.554 0.771 0.000 2.746 142 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 142 T C 1.457 176.391 174.700 0.389 0.000 1.039 142 T CA 1.490 63.910 62.100 0.533 0.000 1.142 142 T CB -0.288 68.798 68.868 0.363 0.000 0.866 142 T HN 0.077 nan 8.240 nan 0.000 0.444 143 E N 0.550 121.034 120.200 0.473 0.000 2.106 143 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 143 E C 1.950 178.898 176.600 0.580 0.000 0.984 143 E CA 1.029 57.691 56.400 0.436 0.000 0.806 143 E CB -0.467 29.483 29.700 0.416 0.000 0.750 143 E HN 0.693 nan 8.360 nan 0.000 0.458 144 H N 0.099 119.575 119.070 0.677 0.000 2.352 144 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 144 H C 1.956 177.580 175.328 0.492 0.000 1.097 144 H CA 1.265 57.773 56.048 0.766 0.000 1.311 144 H CB 0.270 30.494 29.762 0.770 0.000 1.377 144 H HN 0.188 nan 8.280 nan 0.000 0.504 145 A N 0.719 123.844 122.820 0.507 0.000 1.929 145 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 145 A C 2.226 179.821 177.584 0.018 0.000 1.176 145 A CA 1.307 53.484 52.037 0.233 0.000 0.628 145 A CB -0.387 18.713 19.000 0.167 0.000 0.816 145 A HN 0.419 nan 8.150 nan 0.000 0.444 146 K N -1.508 118.845 120.400 -0.078 0.000 2.063 146 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 146 K C 1.581 177.851 176.600 -0.550 0.000 1.048 146 K CA 1.982 58.027 56.287 -0.403 0.000 0.928 146 K CB -0.246 31.902 32.500 -0.587 0.000 0.713 146 K HN 0.694 nan 8.250 nan 0.000 0.442 147 W N -1.168 119.956 121.300 -0.293 0.000 2.735 147 W HA 0.206 4.865 4.660 -0.000 0.000 0.264 147 W C 0.015 176.118 176.519 -0.693 0.000 1.233 147 W CA -0.679 56.263 57.345 -0.673 0.000 1.408 147 W CB 0.563 29.285 29.460 -1.231 0.000 1.038 147 W HN -0.132 nan 8.180 nan 0.000 0.603 148 F N 0.961 121.177 119.950 0.444 0.000 2.523 148 F HA 0.360 4.887 4.527 -0.000 0.000 0.322 148 F C -1.783 174.167 175.800 0.250 0.000 1.361 148 F CA -2.963 55.252 58.000 0.358 0.000 1.151 148 F CB -0.145 39.123 39.000 0.446 0.000 1.391 148 F HN -0.281 nan 8.300 nan 0.000 0.566 149 P HA -0.153 nan 4.420 nan 0.000 0.221 149 P C 1.244 178.629 177.300 0.143 0.000 1.145 149 P CA 1.357 64.545 63.100 0.146 0.000 0.795 149 P CB 0.155 31.899 31.700 0.073 0.000 0.775 150 S N -1.970 113.838 115.700 0.180 0.000 2.575 150 S HA 0.032 4.502 4.470 -0.000 0.000 0.215 150 S C 0.933 175.617 174.600 0.140 0.000 0.966 150 S CA -0.548 57.737 58.200 0.142 0.000 0.911 150 S CB -1.611 61.673 63.200 0.140 0.000 0.780 150 S HN 0.189 nan 8.310 nan 0.000 0.514 151 C N 2.673 122.077 119.300 0.173 0.000 2.638 151 C HA 0.209 4.669 4.460 -0.000 0.000 0.410 151 C C 1.751 176.689 174.990 -0.088 0.000 1.404 151 C CA -0.039 59.057 59.018 0.131 0.000 1.651 151 C CB -0.726 27.142 27.740 0.214 0.000 2.495 151 C HN 0.696 nan 8.230 nan 0.000 0.606 152 Q N 3.149 122.758 119.800 -0.318 0.000 2.230 152 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 152 Q C 1.497 177.166 176.000 -0.552 0.000 0.963 152 Q CA 1.479 56.993 55.803 -0.482 0.000 0.866 152 Q CB -0.052 28.370 28.738 -0.526 0.000 0.931 152 Q HN 0.980 nan 8.270 nan 0.000 0.452 153 F N 0.812 120.247 119.950 -0.860 0.000 2.163 153 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 153 F C 1.766 177.491 175.800 -0.126 0.000 1.094 153 F CA 0.705 58.460 58.000 -0.407 0.000 1.290 153 F CB -0.248 38.581 39.000 -0.285 0.000 1.017 153 F HN 0.060 nan 8.300 nan 0.000 0.483 154 L N 0.753 121.837 121.223 -0.233 0.000 1.990 154 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 154 L C 2.101 178.794 176.870 -0.296 0.000 1.072 154 L CA 2.005 56.693 54.840 -0.253 0.000 0.755 154 L CB -1.065 40.819 42.059 -0.291 0.000 0.889 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 L N -0.917 120.175 121.223 -0.219 0.000 2.017 155 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 155 L C 2.830 179.571 176.870 -0.214 0.000 1.073 155 L CA 1.420 56.159 54.840 -0.168 0.000 0.745 155 L CB -0.524 41.471 42.059 -0.106 0.000 0.894 155 L HN 0.249 nan 8.230 nan 0.000 0.432 156 R N -0.531 119.822 120.500 -0.245 0.000 2.091 156 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 156 R C 2.449 178.582 176.300 -0.279 0.000 1.136 156 R CA 1.780 57.753 56.100 -0.213 0.000 0.959 156 R CB -0.302 29.902 30.300 -0.160 0.000 0.856 156 R HN 0.346 nan 8.270 nan 0.000 0.437 157 S N 0.394 115.826 115.700 -0.447 0.000 2.348 157 S HA 0.006 4.476 4.470 -0.000 0.000 0.219 157 S C 1.655 175.906 174.600 -0.581 0.000 1.033 157 S CA 0.793 58.671 58.200 -0.537 0.000 0.974 157 S CB 0.108 62.837 63.200 -0.785 0.000 0.868 157 S HN 0.183 nan 8.310 nan 0.000 0.459 158 K N 0.722 120.726 120.400 -0.659 0.000 2.334 158 K HA 0.307 4.626 4.320 -0.000 0.000 0.195 158 K C 1.008 177.423 176.600 -0.308 0.000 1.045 158 K CA 0.597 56.486 56.287 -0.665 0.000 1.004 158 K CB -0.059 31.890 32.500 -0.918 0.000 0.837 158 K HN 0.441 nan 8.250 nan 0.000 0.510 159 G N 1.792 110.472 108.800 -0.200 0.000 2.692 159 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 159 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 159 G C 0.265 175.161 174.900 -0.007 0.000 1.243 159 G CA 0.036 45.080 45.100 -0.093 0.000 0.782 159 G HN 0.224 nan 8.290 nan 0.000 0.625 160 R N 0.374 120.867 120.500 -0.011 0.000 2.096 160 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 160 R C 1.946 178.273 176.300 0.045 0.000 1.127 160 R CA 2.400 58.508 56.100 0.014 0.000 0.968 160 R CB -0.357 29.936 30.300 -0.011 0.000 0.861 160 R HN 0.579 nan 8.270 nan 0.000 0.440 161 D N -0.025 120.394 120.400 0.031 0.000 2.092 161 D HA -0.204 4.435 4.640 -0.000 0.000 0.193 161 D C 1.464 177.822 176.300 0.097 0.000 0.994 161 D CA 1.518 55.545 54.000 0.046 0.000 0.828 161 D CB -0.358 40.455 40.800 0.023 0.000 0.963 161 D HN 0.244 nan 8.370 nan 0.000 0.450 162 F N 1.004 120.928 119.950 -0.043 0.000 2.091 162 F HA -0.246 4.281 4.527 0.000 0.000 0.299 162 F C 2.091 177.878 175.800 -0.020 0.000 1.103 162 F CA 1.226 59.197 58.000 -0.048 0.000 1.228 162 F CB -0.345 38.591 39.000 -0.107 0.000 0.984 162 F HN -0.150 nan 8.300 nan 0.000 0.477 163 V N 0.426 120.339 119.914 -0.000 0.000 2.307 163 V HA -0.330 3.790 4.120 -0.000 0.000 0.245 163 V C 2.570 178.593 176.094 -0.118 0.000 1.045 163 V CA 2.284 64.529 62.300 -0.092 0.000 1.024 163 V CB -1.203 30.650 31.823 0.050 0.000 0.651 163 V HN 0.528 nan 8.190 nan 0.000 0.449 164 H N 0.778 119.780 119.070 -0.114 0.000 2.319 164 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 164 H C 2.630 177.870 175.328 -0.147 0.000 1.097 164 H CA 2.331 58.316 56.048 -0.104 0.000 1.285 164 H CB -0.029 29.692 29.762 -0.067 0.000 1.368 164 H HN 0.539 nan 8.280 nan 0.000 0.495 165 S N -0.157 115.479 115.700 -0.107 0.000 2.382 165 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 165 S C 2.368 176.796 174.600 -0.287 0.000 1.027 165 S CA 1.439 59.536 58.200 -0.173 0.000 0.991 165 S CB -0.744 62.388 63.200 -0.114 0.000 0.823 165 S HN 0.217 nan 8.310 nan 0.000 0.469 166 V N 1.829 121.508 119.914 -0.393 0.000 2.427 166 V HA -0.101 4.019 4.120 -0.000 0.000 0.248 166 V C 2.987 178.895 176.094 -0.310 0.000 1.051 166 V CA 1.766 63.833 62.300 -0.388 0.000 1.048 166 V CB -0.765 30.747 31.823 -0.518 0.000 0.666 166 V HN 0.507 nan 8.190 nan 0.000 0.456 167 Q N -0.321 119.298 119.800 -0.301 0.000 2.170 167 Q HA -0.202 4.137 4.340 -0.000 0.000 0.203 167 Q C 2.194 178.029 176.000 -0.274 0.000 0.976 167 Q CA 1.364 57.005 55.803 -0.270 0.000 0.858 167 Q CB -0.119 28.475 28.738 -0.240 0.000 0.907 167 Q HN 0.696 nan 8.270 nan 0.000 0.433 168 E N 0.194 120.198 120.200 -0.326 0.000 2.158 168 E HA -0.060 4.289 4.350 -0.000 0.000 0.191 168 E C 0.384 176.811 176.600 -0.289 0.000 0.982 168 E CA 0.699 56.922 56.400 -0.295 0.000 0.823 168 E CB 0.277 29.784 29.700 -0.321 0.000 0.766 168 E HN 0.292 nan 8.360 nan 0.000 0.468 169 T N 1.380 115.753 114.554 -0.301 0.000 3.859 169 T HA 0.019 4.369 4.350 -0.000 0.000 0.251 169 T C 0.138 174.626 174.700 -0.354 0.000 1.079 169 T CA -0.686 61.188 62.100 -0.377 0.000 1.151 169 T CB -0.823 67.886 68.868 -0.264 0.000 1.173 169 T HN 0.144 nan 8.240 nan 0.000 0.885 170 H N 0.000 118.983 119.070 -0.144 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 55.956 56.048 -0.153 0.000 1.023 170 H CB 0.000 29.694 29.762 -0.114 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496