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_A DATA FIRST_RESID 71 DATA SEQUENCE AGATLSRGPA FPGMGSEELR LASFYDWPLT AEVPPELLAA AGFFHTGHQD DATA SEQUENCE KVRCFFCYGG LQSWKRGDDP WTEHAKWFPS CQFLLRSKGR DFVHSVQET 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 0.016 0.000 0.836 71 A CB 0.000 19.009 19.000 0.016 0.000 0.831 72 G N -0.261 108.551 108.800 0.021 0.000 3.373 72 G HA2 0.578 4.538 3.960 0.000 0.000 0.685 72 G HA3 0.578 4.538 3.960 0.000 0.000 0.685 72 G C 0.026 174.942 174.900 0.027 0.000 1.166 72 G CA 0.153 45.269 45.100 0.025 0.000 1.063 72 G HN 2.426 nan 8.290 nan 0.000 0.481 73 A N 2.299 125.136 122.820 0.030 0.000 2.386 73 A HA 0.860 5.180 4.320 0.000 0.000 0.248 73 A C 0.941 178.548 177.584 0.038 0.000 1.082 73 A CA 0.860 52.916 52.037 0.032 0.000 0.789 73 A CB 0.542 19.562 19.000 0.033 0.000 1.025 73 A HN 1.551 nan 8.150 nan 0.000 0.490 74 T N 1.925 116.503 114.554 0.041 0.000 2.859 74 T HA 0.442 4.792 4.350 0.000 0.000 0.281 74 T C -0.147 174.588 174.700 0.059 0.000 1.005 74 T CA -0.517 61.612 62.100 0.049 0.000 1.025 74 T CB 0.999 69.894 68.868 0.045 0.000 0.977 74 T HN 0.439 nan 8.240 nan 0.000 0.458 75 L N 2.837 124.105 121.223 0.074 0.000 2.499 75 L HA 0.196 4.536 4.340 0.000 0.000 0.273 75 L C 0.724 177.652 176.870 0.098 0.000 1.195 75 L CA 0.563 55.460 54.840 0.096 0.000 0.882 75 L CB 0.166 42.299 42.059 0.123 0.000 1.133 75 L HN 0.682 nan 8.230 nan 0.000 0.483 76 S N 4.587 120.338 115.700 0.085 0.000 2.585 76 S HA 0.231 4.701 4.470 0.000 0.000 0.273 76 S C 1.222 175.887 174.600 0.109 0.000 1.339 76 S CA -0.451 57.789 58.200 0.066 0.000 1.028 76 S CB 0.607 63.819 63.200 0.019 0.000 0.906 76 S HN 0.533 nan 8.310 nan 0.000 0.528 77 R N 0.908 121.471 120.500 0.105 0.000 2.312 77 R HA 0.119 4.459 4.340 0.000 0.000 0.205 77 R C 1.042 177.425 176.300 0.139 0.000 0.904 77 R CA -0.061 56.154 56.100 0.191 0.000 1.052 77 R CB 0.140 30.532 30.300 0.154 0.000 1.014 77 R HN 0.629 nan 8.270 nan 0.000 0.503 78 G N 2.799 111.581 108.800 -0.030 0.000 2.355 78 G HA2 0.305 4.265 3.960 0.000 0.000 0.276 78 G HA3 0.305 4.265 3.960 0.000 0.000 0.276 78 G C -2.458 172.173 174.900 -0.449 0.000 1.198 78 G CA -0.943 44.082 45.100 -0.123 0.000 0.876 78 G HN -0.095 nan 8.290 nan 0.000 0.478 79 P HA 0.137 nan 4.420 nan 0.000 0.266 79 P C 0.936 178.041 177.300 -0.326 0.000 1.195 79 P CA 0.106 62.809 63.100 -0.661 0.000 0.768 79 P CB 1.081 32.776 31.700 -0.007 0.000 0.838 80 A N 3.068 125.713 122.820 -0.292 0.000 1.933 80 A HA -0.115 4.205 4.320 0.000 0.000 0.218 80 A C 0.753 178.353 177.584 0.028 0.000 1.175 80 A CA 1.458 53.418 52.037 -0.128 0.000 0.628 80 A CB -0.713 18.260 19.000 -0.045 0.000 0.814 80 A HN 0.522 nan 8.150 nan 0.000 0.444 81 F N -0.727 119.223 119.950 0.000 0.000 2.931 81 F HA 0.461 4.989 4.527 0.000 0.000 0.375 81 F C -2.689 173.158 175.800 0.077 0.000 1.243 81 F CA -3.283 54.731 58.000 0.023 0.000 1.206 81 F CB 1.236 40.278 39.000 0.069 0.000 1.643 81 F HN -0.052 nan 8.300 nan 0.000 0.593 82 P HA -0.081 nan 4.420 nan 0.000 0.217 82 P C 1.773 179.085 177.300 0.020 0.000 1.148 82 P CA 1.831 65.044 63.100 0.189 0.000 0.828 82 P CB 0.228 32.005 31.700 0.129 0.000 0.783 83 G N -0.662 108.151 108.800 0.021 0.000 2.422 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 83 G C 1.281 175.887 174.900 -0.490 0.000 1.146 83 G CA 0.607 45.603 45.100 -0.174 0.000 0.769 83 G HN 0.152 nan 8.290 nan 0.000 0.547 84 M N 1.878 120.938 119.600 -0.901 0.000 2.682 84 M HA 0.124 4.604 4.480 0.000 0.000 0.235 84 M C 2.444 178.245 176.300 -0.832 0.000 1.114 84 M CA 0.011 54.759 55.300 -0.921 0.000 1.053 84 M CB -0.674 31.094 32.600 -1.387 0.000 1.599 84 M HN 0.246 nan 8.290 nan 0.000 0.520 85 G N -0.134 108.181 108.800 -0.808 0.000 2.470 85 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 85 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 85 G C 0.841 175.242 174.900 -0.831 0.000 1.121 85 G CA 0.508 44.887 45.100 -1.203 0.000 0.766 85 G HN 0.520 nan 8.290 nan 0.000 0.553 86 S N -0.162 115.229 115.700 -0.515 0.000 2.465 86 S HA 0.223 4.693 4.470 0.000 0.000 0.279 86 S C 1.143 175.575 174.600 -0.280 0.000 1.201 86 S CA -0.014 57.997 58.200 -0.315 0.000 1.053 86 S CB 1.675 64.748 63.200 -0.211 0.000 0.953 86 S HN 0.444 nan 8.310 nan 0.000 0.488 87 E N 3.198 123.286 120.200 -0.186 0.000 2.070 87 E HA -0.271 4.079 4.350 0.000 0.000 0.197 87 E C 1.641 178.201 176.600 -0.067 0.000 1.004 87 E CA 1.932 58.273 56.400 -0.099 0.000 0.805 87 E CB -0.227 29.461 29.700 -0.019 0.000 0.744 87 E HN 0.929 nan 8.360 nan 0.000 0.451 88 E N 0.378 120.539 120.200 -0.065 0.000 2.070 88 E HA -0.214 4.136 4.350 0.000 0.000 0.197 88 E C 2.128 178.695 176.600 -0.056 0.000 1.004 88 E CA 1.692 58.065 56.400 -0.046 0.000 0.805 88 E CB -0.257 29.416 29.700 -0.046 0.000 0.744 88 E HN 0.371 nan 8.360 nan 0.000 0.451 89 L N -0.008 121.151 121.223 -0.107 0.000 2.046 89 L HA -0.134 4.206 4.340 0.000 0.000 0.208 89 L C 2.800 179.595 176.870 -0.125 0.000 1.077 89 L CA 1.335 56.094 54.840 -0.136 0.000 0.747 89 L CB -0.474 41.461 42.059 -0.207 0.000 0.896 89 L HN 0.141 nan 8.230 nan 0.000 0.432 90 R N -0.022 120.405 120.500 -0.122 0.000 2.105 90 R HA -0.163 4.177 4.340 0.000 0.000 0.239 90 R C 2.312 178.695 176.300 0.138 0.000 1.135 90 R CA 1.190 57.281 56.100 -0.015 0.000 0.967 90 R CB -0.387 29.928 30.300 0.025 0.000 0.861 90 R HN 0.368 nan 8.270 nan 0.000 0.442 91 L N 0.159 121.459 121.223 0.130 0.000 2.046 91 L HA -0.175 4.165 4.340 0.000 0.000 0.208 91 L C 2.586 179.580 176.870 0.206 0.000 1.077 91 L CA 1.222 56.184 54.840 0.204 0.000 0.747 91 L CB -0.538 41.566 42.059 0.076 0.000 0.896 91 L HN 0.252 nan 8.230 nan 0.000 0.432 92 A N 0.002 122.881 122.820 0.097 0.000 1.917 92 A HA -0.277 4.043 4.320 0.000 0.000 0.219 92 A C 2.436 180.114 177.584 0.156 0.000 1.182 92 A CA 2.140 54.230 52.037 0.088 0.000 0.633 92 A CB -0.808 18.190 19.000 -0.003 0.000 0.819 92 A HN 0.599 nan 8.150 nan 0.000 0.448 93 S N -1.154 114.593 115.700 0.078 0.000 2.440 93 S HA -0.118 4.352 4.470 0.000 0.000 0.238 93 S C 1.224 175.889 174.600 0.109 0.000 1.010 93 S CA 1.283 59.516 58.200 0.055 0.000 0.972 93 S CB -0.727 62.415 63.200 -0.097 0.000 0.774 93 S HN 0.379 nan 8.310 nan 0.000 0.501 94 F N 1.950 122.037 119.950 0.229 0.000 2.731 94 F HA 0.242 4.769 4.527 0.000 0.000 0.304 94 F C 1.684 177.591 175.800 0.178 0.000 1.133 94 F CA -1.026 57.059 58.000 0.142 0.000 1.380 94 F CB -0.909 38.013 39.000 -0.130 0.000 1.079 94 F HN 0.383 nan 8.300 nan 0.000 0.550 95 Y N 0.774 121.217 120.300 0.238 0.000 2.365 95 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 95 Y C 1.217 177.236 175.900 0.198 0.000 1.162 95 Y CA 1.408 59.614 58.100 0.178 0.000 1.260 95 Y CB -0.843 37.685 38.460 0.114 0.000 0.976 95 Y HN 0.228 nan 8.280 nan 0.000 0.548 96 D N -1.721 118.339 120.400 -0.568 0.000 2.623 96 D HA -0.057 4.583 4.640 0.000 0.000 0.252 96 D C -0.214 176.069 176.300 -0.028 0.000 1.294 96 D CA -0.638 53.108 54.000 -0.422 0.000 0.824 96 D CB -1.263 39.084 40.800 -0.756 0.000 1.070 96 D HN 0.545 nan 8.370 nan 0.000 0.487 97 W N 2.938 124.146 121.300 -0.152 0.000 2.505 97 W HA 0.171 4.831 4.660 0.000 0.000 0.332 97 W C -2.206 174.239 176.519 -0.124 0.000 1.434 97 W CA -1.039 56.180 57.345 -0.210 0.000 1.320 97 W CB 0.523 29.944 29.460 -0.065 0.000 1.363 97 W HN -0.074 nan 8.180 nan 0.000 0.565 98 P HA -0.091 nan 4.420 nan 0.000 0.269 98 P C 0.734 177.852 177.300 -0.303 0.000 1.217 98 P CA 0.154 63.033 63.100 -0.369 0.000 0.783 98 P CB 0.800 32.252 31.700 -0.413 0.000 0.898 99 L N 0.870 121.995 121.223 -0.164 0.000 2.056 99 L HA -0.152 4.188 4.340 0.000 0.000 0.207 99 L C 2.378 179.180 176.870 -0.114 0.000 1.078 99 L CA 2.314 57.092 54.840 -0.104 0.000 0.749 99 L CB -1.512 40.511 42.059 -0.061 0.000 0.901 99 L HN 0.519 nan 8.230 nan 0.000 0.433 100 T N -2.161 112.313 114.554 -0.133 0.000 3.072 100 T HA 0.158 4.508 4.350 0.000 0.000 0.266 100 T C 0.966 175.579 174.700 -0.145 0.000 1.127 100 T CA 0.267 62.299 62.100 -0.113 0.000 1.107 100 T CB -0.430 68.382 68.868 -0.094 0.000 0.910 100 T HN 0.226 nan 8.240 nan 0.000 0.513 101 A N 1.137 123.796 122.820 -0.269 0.000 2.483 101 A HA 0.339 4.659 4.320 0.000 0.000 0.238 101 A C 0.852 178.383 177.584 -0.087 0.000 1.070 101 A CA -0.264 51.581 52.037 -0.320 0.000 0.770 101 A CB 0.188 18.625 19.000 -0.937 0.000 1.008 101 A HN 0.597 nan 8.150 nan 0.000 0.497 102 E N 0.340 120.570 120.200 0.051 0.000 2.539 102 E HA 0.203 4.553 4.350 0.000 0.000 0.215 102 E C -0.756 175.922 176.600 0.129 0.000 0.965 102 E CA 0.014 56.467 56.400 0.089 0.000 1.019 102 E CB 0.953 30.707 29.700 0.089 0.000 1.059 102 E HN 0.409 nan 8.360 nan 0.000 0.496 103 V N 3.273 123.303 119.914 0.194 0.000 2.555 103 V HA 0.314 4.434 4.120 0.000 0.000 0.302 103 V C -2.378 173.714 176.094 -0.003 0.000 1.038 103 V CA -2.249 60.098 62.300 0.078 0.000 0.887 103 V CB 1.661 33.486 31.823 0.004 0.000 0.991 103 V HN -0.014 nan 8.190 nan 0.000 0.434 104 P HA 0.270 nan 4.420 nan 0.000 0.281 104 P C -2.452 174.535 177.300 -0.522 0.000 1.252 104 P CA -1.799 61.175 63.100 -0.209 0.000 0.778 104 P CB 0.998 32.617 31.700 -0.136 0.000 0.895 105 P HA -0.215 nan 4.420 nan 0.000 0.217 105 P C 1.217 178.028 177.300 -0.814 0.000 1.148 105 P CA 1.620 63.948 63.100 -1.286 0.000 0.834 105 P CB 0.074 31.183 31.700 -0.985 0.000 0.783 106 E N -0.690 119.249 120.200 -0.435 0.000 2.058 106 E HA -0.153 4.197 4.350 0.000 0.000 0.194 106 E C 2.016 178.461 176.600 -0.257 0.000 0.997 106 E CA 1.021 57.264 56.400 -0.261 0.000 0.801 106 E CB -1.027 28.584 29.700 -0.149 0.000 0.746 106 E HN 0.224 nan 8.360 nan 0.000 0.450 107 L N 0.135 121.190 121.223 -0.280 0.000 2.046 107 L HA -0.172 4.168 4.340 0.000 0.000 0.208 107 L C 2.350 179.021 176.870 -0.331 0.000 1.077 107 L CA 0.850 55.547 54.840 -0.239 0.000 0.747 107 L CB -0.363 41.587 42.059 -0.183 0.000 0.896 107 L HN 0.183 nan 8.230 nan 0.000 0.432 108 L N -0.446 120.470 121.223 -0.513 0.000 1.994 108 L HA -0.212 4.128 4.340 0.000 0.000 0.208 108 L C 2.851 179.601 176.870 -0.200 0.000 1.071 108 L CA 1.370 55.903 54.840 -0.511 0.000 0.745 108 L CB -0.653 40.755 42.059 -1.085 0.000 0.892 108 L HN 0.238 nan 8.230 nan 0.000 0.431 109 A N -0.322 122.348 122.820 -0.250 0.000 1.969 109 A HA -0.134 4.186 4.320 0.000 0.000 0.218 109 A C 2.478 180.041 177.584 -0.034 0.000 1.169 109 A CA 1.574 53.607 52.037 -0.007 0.000 0.635 109 A CB -0.640 18.368 19.000 0.014 0.000 0.810 109 A HN 0.426 nan 8.150 nan 0.000 0.445 110 A N -0.147 122.612 122.820 -0.102 0.000 1.933 110 A HA 0.221 4.541 4.320 0.000 0.000 0.218 110 A C 2.243 179.721 177.584 -0.176 0.000 1.175 110 A CA 1.698 53.711 52.037 -0.040 0.000 0.628 110 A CB -0.790 18.195 19.000 -0.025 0.000 0.814 110 A HN 1.103 nan 8.150 nan 0.000 0.444 111 A N -1.795 120.662 122.820 -0.606 0.000 2.252 111 A HA 0.414 4.734 4.320 0.000 0.000 0.207 111 A C 1.707 179.078 177.584 -0.354 0.000 1.194 111 A CA 1.180 52.463 52.037 -1.257 0.000 0.809 111 A CB -1.058 17.343 19.000 -0.998 0.000 0.814 111 A HN 1.874 nan 8.150 nan 0.000 0.482 112 G N -2.039 106.727 108.800 -0.058 0.000 2.176 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.232 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.232 112 G C -0.021 174.830 174.900 -0.082 0.000 0.986 112 G CA 0.071 45.123 45.100 -0.080 0.000 0.643 112 G HN 0.341 nan 8.290 nan 0.000 0.522 113 F N 1.026 121.033 119.950 0.094 0.000 2.389 113 F HA 0.698 5.226 4.527 0.000 0.000 0.337 113 F C 0.697 176.593 175.800 0.159 0.000 1.112 113 F CA -0.799 57.224 58.000 0.037 0.000 1.192 113 F CB 0.689 39.659 39.000 -0.049 0.000 1.185 113 F HN 0.220 nan 8.300 nan 0.000 0.552 114 F N -0.834 119.227 119.950 0.184 0.000 2.593 114 F HA 0.469 4.996 4.527 0.000 0.000 0.320 114 F C -0.702 174.929 175.800 -0.281 0.000 1.060 114 F CA -1.274 56.643 58.000 -0.138 0.000 0.940 114 F CB 0.970 39.881 39.000 -0.148 0.000 1.268 114 F HN 0.530 nan 8.300 nan 0.000 0.475 115 H N 1.259 119.865 119.070 -0.774 0.000 2.580 115 H HA 0.462 5.018 4.556 0.000 0.000 0.322 115 H C -0.746 174.510 175.328 -0.119 0.000 1.082 115 H CA -0.047 55.663 56.048 -0.564 0.000 1.383 115 H CB 1.180 30.440 29.762 -0.836 0.000 1.450 115 H HN 0.971 nan 8.280 nan 0.000 0.505 116 T N 1.829 116.246 114.554 -0.228 0.000 2.930 116 T HA 0.593 4.943 4.350 0.000 0.000 0.290 116 T C 0.606 175.110 174.700 -0.326 0.000 1.052 116 T CA -0.026 61.945 62.100 -0.216 0.000 1.017 116 T CB 1.789 70.632 68.868 -0.041 0.000 1.137 116 T HN 0.950 nan 8.240 nan 0.000 0.511 117 G N 0.813 109.469 108.800 -0.240 0.000 2.645 117 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 117 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 117 G C 0.215 174.927 174.900 -0.313 0.000 1.322 117 G CA 0.380 45.396 45.100 -0.141 0.000 0.898 117 G HN 1.024 nan 8.290 nan 0.000 0.573 118 H N 0.124 119.195 119.070 0.002 0.000 3.046 118 H HA 0.183 4.739 4.556 0.000 0.000 0.262 118 H C 2.128 177.523 175.328 0.112 0.000 1.044 118 H CA 0.904 56.984 56.048 0.053 0.000 1.209 118 H CB 0.809 30.582 29.762 0.018 0.000 1.507 118 H HN 0.511 nan 8.280 nan 0.000 0.507 119 Q N 0.808 120.720 119.800 0.187 0.000 3.007 119 Q HA -0.018 4.322 4.340 0.000 0.000 0.263 119 Q C 0.839 176.868 176.000 0.049 0.000 1.155 119 Q CA 0.664 56.512 55.803 0.074 0.000 0.415 119 Q CB 0.368 29.132 28.738 0.043 0.000 5.520 119 Q HN 0.291 nan 8.270 nan 0.000 0.331 120 D N -0.737 119.667 120.400 0.007 0.000 2.593 120 D HA 0.079 4.719 4.640 0.000 0.000 0.241 120 D C -0.863 175.715 176.300 0.462 0.000 1.257 120 D CA -0.117 53.862 54.000 -0.035 0.000 0.828 120 D CB 0.114 40.778 40.800 -0.227 0.000 1.049 120 D HN 0.124 nan 8.370 nan 0.000 0.490 121 K N 0.707 121.335 120.400 0.380 0.000 2.322 121 K HA 0.384 4.704 4.320 0.000 0.000 0.283 121 K C 0.393 177.195 176.600 0.337 0.000 1.042 121 K CA -0.534 55.928 56.287 0.291 0.000 0.958 121 K CB 2.191 34.763 32.500 0.119 0.000 0.984 121 K HN 0.102 nan 8.250 nan 0.000 0.473 122 V N -0.099 119.936 119.914 0.202 0.000 3.074 122 V HA 0.658 4.778 4.120 0.000 0.000 0.314 122 V C -0.761 175.223 176.094 -0.183 0.000 1.117 122 V CA -1.237 61.056 62.300 -0.012 0.000 1.014 122 V CB 2.128 33.950 31.823 -0.002 0.000 1.057 122 V HN 0.757 nan 8.190 nan 0.000 0.438 123 R N 0.846 121.078 120.500 -0.448 0.000 2.725 123 R HA 0.581 4.921 4.340 0.000 0.000 0.277 123 R C -1.262 174.869 176.300 -0.282 0.000 0.987 123 R CA -0.409 55.399 56.100 -0.486 0.000 0.901 123 R CB 1.820 31.578 30.300 -0.903 0.000 1.207 123 R HN 0.971 nan 8.270 nan 0.000 0.463 124 C N 3.792 123.005 119.300 -0.146 0.000 2.585 124 C HA 0.192 4.652 4.460 0.000 0.000 0.406 124 C C 2.044 177.108 174.990 0.124 0.000 1.312 124 C CA -0.619 58.296 59.018 -0.172 0.000 1.924 124 C CB -1.159 26.371 27.740 -0.349 0.000 2.578 124 C HN 0.924 nan 8.230 nan 0.000 0.580 125 F N 4.350 124.430 119.950 0.217 0.000 2.269 125 F HA 0.013 4.540 4.527 0.000 0.000 0.301 125 F C 1.310 177.251 175.800 0.235 0.000 1.082 125 F CA 1.330 59.514 58.000 0.308 0.000 1.360 125 F CB -0.743 38.273 39.000 0.026 0.000 1.041 125 F HN 0.599 nan 8.300 nan 0.000 0.512 126 F N 1.193 120.590 119.950 -0.922 0.000 2.298 126 F HA 0.016 4.543 4.527 0.000 0.000 0.282 126 F C 2.575 178.277 175.800 -0.163 0.000 1.045 126 F CA 1.174 58.781 58.000 -0.657 0.000 1.280 126 F CB -0.689 37.828 39.000 -0.805 0.000 1.114 126 F HN 0.186 nan 8.300 nan 0.000 0.546 127 C N -1.879 117.522 119.300 0.169 0.000 2.563 127 C HA 0.173 4.633 4.460 0.000 0.000 0.268 127 C C 1.323 176.360 174.990 0.079 0.000 1.365 127 C CA -0.032 59.081 59.018 0.157 0.000 1.754 127 C CB -1.693 26.180 27.740 0.221 0.000 1.932 127 C HN 0.666 nan 8.230 nan 0.000 0.536 128 Y N 1.545 121.777 120.300 -0.114 0.000 4.604 128 Y HA -0.150 4.400 4.550 -0.000 0.000 0.230 128 Y C 0.967 176.705 175.900 -0.271 0.000 1.066 128 Y CA 0.411 58.447 58.100 -0.108 0.000 1.990 128 Y CB -1.521 36.920 38.460 -0.032 0.000 1.619 128 Y HN 0.625 nan 8.280 nan 0.000 0.649 129 G N 1.186 109.599 108.800 -0.645 0.000 2.272 129 G HA2 0.407 4.367 3.960 0.000 0.000 0.247 129 G HA3 0.407 4.367 3.960 0.000 0.000 0.247 129 G C 0.646 175.144 174.900 -0.670 0.000 1.272 129 G CA 0.229 44.455 45.100 -1.457 0.000 0.921 129 G HN 0.937 nan 8.290 nan 0.000 0.495 130 G N 1.215 109.831 108.800 -0.307 0.000 2.368 130 G HA2 0.580 4.540 3.960 0.000 0.000 0.320 130 G HA3 0.580 4.540 3.960 0.000 0.000 0.320 130 G C -0.553 174.327 174.900 -0.033 0.000 1.158 130 G CA -0.586 44.415 45.100 -0.165 0.000 0.912 130 G HN 0.611 nan 8.290 nan 0.000 0.456 131 L N 1.508 122.703 121.223 -0.046 0.000 2.388 131 L HA 0.662 5.002 4.340 0.000 0.000 0.264 131 L C 0.072 176.890 176.870 -0.085 0.000 0.998 131 L CA -0.837 53.900 54.840 -0.172 0.000 0.817 131 L CB 2.519 44.420 42.059 -0.263 0.000 1.338 131 L HN 0.798 nan 8.230 nan 0.000 0.414 132 Q N -0.380 119.247 119.800 -0.288 0.000 2.893 132 Q HA 0.514 4.854 4.340 0.000 0.000 0.331 132 Q C -0.636 175.133 176.000 -0.385 0.000 0.893 132 Q CA -0.811 54.897 55.803 -0.157 0.000 0.783 132 Q CB 1.744 30.457 28.738 -0.041 0.000 1.440 132 Q HN 0.443 nan 8.270 nan 0.000 0.508 133 S N -1.004 114.605 115.700 -0.151 0.000 3.706 133 S HA -0.165 4.305 4.470 0.000 0.000 0.363 133 S C -0.935 173.571 174.600 -0.157 0.000 0.999 133 S CA 0.822 58.943 58.200 -0.132 0.000 1.143 133 S CB -1.911 61.201 63.200 -0.147 0.000 0.902 133 S HN 0.450 nan 8.310 nan 0.000 0.476 134 W N 1.718 123.025 121.300 0.012 0.000 2.181 134 W HA 0.503 5.164 4.660 0.000 0.000 0.335 134 W C 0.882 177.418 176.519 0.028 0.000 1.310 134 W CA -0.066 57.308 57.345 0.048 0.000 1.226 134 W CB 0.433 29.985 29.460 0.153 0.000 1.155 134 W HN 0.143 nan 8.180 nan 0.000 0.565 135 K N 1.774 122.335 120.400 0.269 0.000 2.477 135 K HA 0.391 4.711 4.320 0.000 0.000 0.255 135 K C -0.536 176.161 176.600 0.162 0.000 0.952 135 K CA -1.539 54.840 56.287 0.154 0.000 0.826 135 K CB 1.943 34.490 32.500 0.079 0.000 1.331 135 K HN 0.241 nan 8.250 nan 0.000 0.437 136 R N 0.391 120.957 120.500 0.110 0.000 2.485 136 R HA -0.044 4.296 4.340 0.000 0.000 0.304 136 R C 0.890 177.248 176.300 0.096 0.000 0.934 136 R CA 2.258 58.414 56.100 0.093 0.000 1.102 136 R CB -0.197 30.140 30.300 0.062 0.000 0.906 136 R HN 0.950 nan 8.270 nan 0.000 0.407 137 G N 2.640 111.503 108.800 0.105 0.000 2.279 137 G HA2 -0.255 3.705 3.960 0.000 0.000 0.223 137 G HA3 -0.255 3.705 3.960 0.000 0.000 0.223 137 G C -0.322 174.662 174.900 0.140 0.000 1.015 137 G CA -0.045 45.117 45.100 0.104 0.000 0.621 137 G HN 0.640 nan 8.290 nan 0.000 0.506 138 D N 1.664 122.173 120.400 0.182 0.000 2.583 138 D HA 0.369 5.009 4.640 0.000 0.000 0.232 138 D C 0.038 176.513 176.300 0.293 0.000 1.128 138 D CA 0.731 54.880 54.000 0.249 0.000 0.859 138 D CB 0.957 41.971 40.800 0.356 0.000 1.169 138 D HN 0.395 nan 8.370 nan 0.000 0.481 139 D N 2.427 123.005 120.400 0.296 0.000 2.329 139 D HA 0.229 4.870 4.640 0.000 0.000 0.232 139 D C -1.815 174.747 176.300 0.437 0.000 1.088 139 D CA -2.029 52.161 54.000 0.318 0.000 0.835 139 D CB 1.557 42.536 40.800 0.298 0.000 1.078 139 D HN -0.050 nan 8.370 nan 0.000 0.495 140 P HA -0.122 nan 4.420 nan 0.000 0.215 140 P C 1.037 178.714 177.300 0.627 0.000 1.157 140 P CA 1.200 64.569 63.100 0.448 0.000 0.874 140 P CB 0.044 31.785 31.700 0.069 0.000 0.790 141 W N -0.500 121.085 121.300 0.475 0.000 2.363 141 W HA -0.166 4.494 4.660 0.000 0.000 0.296 141 W C 2.442 179.312 176.519 0.585 0.000 1.212 141 W CA 1.260 58.884 57.345 0.465 0.000 1.260 141 W CB -1.092 28.491 29.460 0.205 0.000 1.131 141 W HN -0.061 nan 8.180 nan 0.000 0.530 142 T N -0.026 114.976 114.554 0.747 0.000 2.701 142 T HA -0.186 4.164 4.350 0.000 0.000 0.263 142 T C 1.501 176.432 174.700 0.385 0.000 1.040 142 T CA 1.396 63.794 62.100 0.497 0.000 1.147 142 T CB -0.375 68.698 68.868 0.340 0.000 0.865 142 T HN 0.009 nan 8.240 nan 0.000 0.426 143 E N 0.665 121.126 120.200 0.434 0.000 2.130 143 E HA -0.193 4.157 4.350 0.000 0.000 0.196 143 E C 1.921 178.859 176.600 0.563 0.000 0.998 143 E CA 1.362 58.016 56.400 0.423 0.000 0.806 143 E CB -0.507 29.435 29.700 0.404 0.000 0.738 143 E HN 0.682 nan 8.360 nan 0.000 0.459 144 H N -0.044 119.428 119.070 0.670 0.000 2.290 144 H HA -0.100 4.457 4.556 0.000 0.000 0.298 144 H C 1.993 177.609 175.328 0.480 0.000 1.087 144 H CA 1.602 58.103 56.048 0.755 0.000 1.291 144 H CB 0.133 30.360 29.762 0.774 0.000 1.369 144 H HN 0.210 nan 8.280 nan 0.000 0.492 145 A N 0.572 123.707 122.820 0.525 0.000 2.015 145 A HA -0.145 4.175 4.320 0.000 0.000 0.219 145 A C 2.194 179.783 177.584 0.010 0.000 1.163 145 A CA 1.444 53.617 52.037 0.226 0.000 0.646 145 A CB -0.396 18.651 19.000 0.078 0.000 0.806 145 A HN 0.445 nan 8.150 nan 0.000 0.448 146 K N -1.426 118.929 120.400 -0.076 0.000 2.025 146 K HA -0.176 4.144 4.320 0.000 0.000 0.207 146 K C 1.649 177.907 176.600 -0.570 0.000 1.049 146 K CA 1.791 57.835 56.287 -0.405 0.000 0.933 146 K CB -0.241 31.916 32.500 -0.572 0.000 0.714 146 K HN 0.664 nan 8.250 nan 0.000 0.438 147 W N -0.905 120.190 121.300 -0.341 0.000 2.683 147 W HA 0.177 4.837 4.660 -0.000 0.000 0.267 147 W C 0.088 176.112 176.519 -0.825 0.000 1.243 147 W CA -0.567 56.307 57.345 -0.784 0.000 1.380 147 W CB 0.531 29.156 29.460 -1.391 0.000 1.063 147 W HN -0.100 nan 8.180 nan 0.000 0.599 148 F N 0.558 120.755 119.950 0.412 0.000 2.564 148 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 148 F C -1.759 174.210 175.800 0.283 0.000 1.458 148 F CA -2.931 55.281 58.000 0.354 0.000 1.117 148 F CB -0.282 38.972 39.000 0.423 0.000 1.383 148 F HN -0.283 nan 8.300 nan 0.000 0.571 149 P HA -0.174 nan 4.420 nan 0.000 0.218 149 P C 1.267 178.664 177.300 0.161 0.000 1.146 149 P CA 1.534 64.727 63.100 0.154 0.000 0.813 149 P CB 0.152 31.887 31.700 0.058 0.000 0.778 150 S N -1.967 113.852 115.700 0.198 0.000 2.575 150 S HA 0.026 4.496 4.470 0.000 0.000 0.215 150 S C 1.004 175.713 174.600 0.182 0.000 0.966 150 S CA -0.481 57.817 58.200 0.163 0.000 0.911 150 S CB -1.571 61.719 63.200 0.150 0.000 0.780 150 S HN 0.204 nan 8.310 nan 0.000 0.514 151 C N 2.993 122.440 119.300 0.245 0.000 2.601 151 C HA 0.162 4.622 4.460 0.000 0.000 0.405 151 C C 1.795 176.796 174.990 0.019 0.000 1.441 151 C CA 0.010 59.170 59.018 0.236 0.000 1.555 151 C CB -1.108 26.844 27.740 0.352 0.000 2.450 151 C HN 0.682 nan 8.230 nan 0.000 0.614 152 Q N 3.293 123.009 119.800 -0.140 0.000 2.226 152 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 152 Q C 1.538 177.237 176.000 -0.502 0.000 0.975 152 Q CA 1.760 57.345 55.803 -0.364 0.000 0.866 152 Q CB -0.126 28.371 28.738 -0.401 0.000 0.915 152 Q HN 0.982 nan 8.270 nan 0.000 0.440 153 F N 0.600 120.058 119.950 -0.820 0.000 2.146 153 F HA -0.178 4.349 4.527 0.000 0.000 0.298 153 F C 1.740 177.434 175.800 -0.176 0.000 1.096 153 F CA 0.919 58.655 58.000 -0.441 0.000 1.275 153 F CB -0.200 38.593 39.000 -0.346 0.000 1.008 153 F HN 0.104 nan 8.300 nan 0.000 0.480 154 L N 0.257 121.347 121.223 -0.222 0.000 2.083 154 L HA -0.145 4.195 4.340 0.000 0.000 0.209 154 L C 1.925 178.617 176.870 -0.297 0.000 1.083 154 L CA 1.810 56.487 54.840 -0.272 0.000 0.752 154 L CB -0.786 41.129 42.059 -0.240 0.000 0.899 154 L HN 0.258 nan 8.230 nan 0.000 0.433 155 L N -1.196 119.899 121.223 -0.214 0.000 2.131 155 L HA -0.086 4.254 4.340 0.000 0.000 0.206 155 L C 2.700 179.439 176.870 -0.218 0.000 1.087 155 L CA 0.769 55.510 54.840 -0.165 0.000 0.767 155 L CB -0.321 41.685 42.059 -0.088 0.000 0.917 155 L HN 0.147 nan 8.230 nan 0.000 0.441 156 R N -0.563 119.780 120.500 -0.261 0.000 2.092 156 R HA -0.085 4.255 4.340 0.000 0.000 0.231 156 R C 2.425 178.536 176.300 -0.315 0.000 1.119 156 R CA 1.459 57.415 56.100 -0.240 0.000 0.970 156 R CB -0.151 30.028 30.300 -0.202 0.000 0.864 156 R HN 0.205 nan 8.270 nan 0.000 0.440 157 S N -0.246 115.158 115.700 -0.493 0.000 2.406 157 S HA 0.067 4.537 4.470 0.000 0.000 0.224 157 S C 1.255 175.453 174.600 -0.669 0.000 1.030 157 S CA 0.776 58.617 58.200 -0.598 0.000 0.958 157 S CB 0.263 62.961 63.200 -0.836 0.000 0.811 157 S HN 0.129 nan 8.310 nan 0.000 0.489 158 K N 0.337 120.330 120.400 -0.679 0.000 2.425 158 K HA 0.352 4.672 4.320 0.000 0.000 0.201 158 K C 0.849 177.259 176.600 -0.318 0.000 1.128 158 K CA 0.528 56.400 56.287 -0.692 0.000 1.000 158 K CB 0.633 32.539 32.500 -0.991 0.000 0.961 158 K HN 0.365 nan 8.250 nan 0.000 0.555 159 G N 1.768 110.442 108.800 -0.210 0.000 2.730 159 G HA2 -0.260 3.700 3.960 0.000 0.000 0.686 159 G HA3 -0.260 3.700 3.960 0.000 0.000 0.686 159 G C 0.237 175.130 174.900 -0.011 0.000 1.343 159 G CA -0.077 44.964 45.100 -0.099 0.000 0.826 159 G HN 0.112 nan 8.290 nan 0.000 0.582 160 R N 0.196 120.690 120.500 -0.011 0.000 2.091 160 R HA -0.046 4.294 4.340 0.000 0.000 0.238 160 R C 2.296 178.625 176.300 0.049 0.000 1.136 160 R CA 2.635 58.746 56.100 0.018 0.000 0.959 160 R CB -0.381 29.919 30.300 -0.001 0.000 0.856 160 R HN 0.656 nan 8.270 nan 0.000 0.437 161 D N -0.673 119.746 120.400 0.032 0.000 2.097 161 D HA -0.190 4.450 4.640 0.000 0.000 0.195 161 D C 1.628 177.976 176.300 0.081 0.000 0.989 161 D CA 1.135 55.156 54.000 0.035 0.000 0.827 161 D CB -0.485 40.321 40.800 0.010 0.000 0.966 161 D HN 0.171 nan 8.370 nan 0.000 0.456 162 F N 1.779 121.702 119.950 -0.046 0.000 2.091 162 F HA -0.257 4.270 4.527 0.000 0.000 0.299 162 F C 2.192 177.982 175.800 -0.016 0.000 1.103 162 F CA 1.234 59.204 58.000 -0.050 0.000 1.228 162 F CB -0.388 38.541 39.000 -0.118 0.000 0.984 162 F HN -0.199 nan 8.300 nan 0.000 0.477 163 V N 0.306 120.201 119.914 -0.031 0.000 2.261 163 V HA -0.352 3.768 4.120 0.000 0.000 0.246 163 V C 2.585 178.606 176.094 -0.122 0.000 1.047 163 V CA 2.364 64.602 62.300 -0.103 0.000 1.015 163 V CB -1.140 30.704 31.823 0.036 0.000 0.642 163 V HN 0.502 nan 8.190 nan 0.000 0.446 164 H N 0.059 119.064 119.070 -0.108 0.000 2.390 164 H HA -0.185 4.371 4.556 0.000 0.000 0.298 164 H C 2.634 177.883 175.328 -0.131 0.000 1.106 164 H CA 2.104 58.095 56.048 -0.095 0.000 1.297 164 H CB -0.121 29.606 29.762 -0.059 0.000 1.375 164 H HN 0.475 nan 8.280 nan 0.000 0.509 165 S N -0.473 115.221 115.700 -0.010 0.000 2.382 165 S HA -0.089 4.382 4.470 0.000 0.000 0.228 165 S C 2.302 176.784 174.600 -0.196 0.000 1.027 165 S CA 1.415 59.565 58.200 -0.084 0.000 0.991 165 S CB -0.416 62.718 63.200 -0.110 0.000 0.823 165 S HN 0.241 nan 8.310 nan 0.000 0.469 166 V N 1.576 121.295 119.914 -0.325 0.000 2.591 166 V HA -0.020 4.100 4.120 0.000 0.000 0.249 166 V C 2.793 178.737 176.094 -0.250 0.000 1.053 166 V CA 1.195 63.307 62.300 -0.314 0.000 1.068 166 V CB -0.648 30.928 31.823 -0.412 0.000 0.689 166 V HN 0.416 nan 8.190 nan 0.000 0.462 167 Q N 0.165 119.814 119.800 -0.253 0.000 2.119 167 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 167 Q C 2.185 178.042 176.000 -0.238 0.000 0.972 167 Q CA 1.251 56.903 55.803 -0.252 0.000 0.847 167 Q CB -0.203 28.373 28.738 -0.270 0.000 0.903 167 Q HN 0.654 nan 8.270 nan 0.000 0.433 168 E N 0.680 120.738 120.200 -0.237 0.000 2.478 168 E HA -0.056 4.294 4.350 0.000 0.000 0.198 168 E C 0.496 177.025 176.600 -0.119 0.000 1.046 168 E CA 0.481 56.779 56.400 -0.171 0.000 0.870 168 E CB 0.333 29.968 29.700 -0.109 0.000 0.818 168 E HN 0.378 nan 8.360 nan 0.000 0.527 169 T N 0.000 114.476 114.554 -0.131 0.000 3.816 169 T HA 0.000 4.350 4.350 0.000 0.000 0.228 169 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 169 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658