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 2iuq_1_D DATA FIRST_RESID 71 DATA SEQUENCE EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI GTcHNPHDGK DATA SEQUENCE DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW cMANENSTFH DATA SEQUENCE cTTSVLVGL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.485 176.600 -0.191 0.000 1.382 71 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 71 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 72 V N 0.160 119.848 119.914 -0.376 0.000 2.970 72 V HA 0.070 -19.395 4.120 -39.309 0.000 0.260 72 V C 1.185 177.255 176.094 -0.040 0.000 1.100 72 V CA 1.633 63.613 62.300 -0.532 0.000 1.122 72 V CB -0.657 30.867 31.823 -0.498 0.000 0.721 72 V HN 0.144 nan 8.190 nan 0.000 0.483 73 N N 0.932 119.621 118.700 -0.019 0.000 2.398 73 N HA 0.119 -18.726 4.740 -39.309 0.000 0.188 73 N C 0.741 176.293 175.510 0.070 0.000 1.122 73 N CA 0.784 53.854 53.050 0.034 0.000 0.866 73 N CB 0.297 38.788 38.487 0.007 0.000 0.970 73 N HN 0.605 nan 8.380 nan 0.000 0.462 74 S N -0.634 115.134 115.700 0.114 0.000 2.554 74 S HA 0.166 -18.949 4.470 -39.309 0.000 0.278 74 S C 1.457 176.196 174.600 0.233 0.000 1.242 74 S CA -0.681 57.603 58.200 0.141 0.000 1.051 74 S CB 0.736 64.014 63.200 0.131 0.000 0.986 74 S HN 0.288 nan 8.310 nan 0.000 0.502 75 c N 2.697 121.390 118.600 0.155 0.000 2.419 75 c HA -0.012 -19.028 4.570 -39.309 0.000 0.281 75 c C 1.726 175.933 174.090 0.195 0.000 1.336 75 c CA 0.383 56.803 56.329 0.152 0.000 1.770 75 c CB -1.142 41.409 42.510 0.069 0.000 1.929 75 c HN 0.815 nan 8.230 nan 0.000 0.509 76 D N -1.131 119.377 120.400 0.180 0.000 2.340 76 D HA 0.033 -18.913 4.640 -39.309 0.000 0.220 76 D C 0.415 176.839 176.300 0.207 0.000 1.039 76 D CA 0.011 54.108 54.000 0.163 0.000 0.866 76 D CB -0.317 40.558 40.800 0.125 0.000 0.913 76 D HN 0.650 nan 8.370 nan 0.000 0.523 77 Y N 1.904 122.261 120.300 0.095 0.000 2.610 77 Y HA -0.125 -19.162 4.550 -39.311 0.000 0.332 77 Y C 1.782 177.646 175.900 -0.061 0.000 1.201 77 Y CA -0.745 57.352 58.100 -0.004 0.000 1.465 77 Y CB 0.579 38.945 38.460 -0.157 0.000 1.283 77 Y HN 0.094 nan 8.280 nan 0.000 0.563 78 W N 5.983 126.922 121.300 -0.602 0.000 2.350 78 W HA -0.177 -19.099 4.660 -39.303 0.000 0.289 78 W C 0.715 176.980 176.519 -0.423 0.000 1.215 78 W CA 1.311 58.398 57.345 -0.430 0.000 1.236 78 W CB -0.473 28.757 29.460 -0.383 0.000 1.130 78 W HN 0.618 nan 8.180 nan 0.000 0.541 79 R N -0.099 119.440 120.500 -1.603 0.000 2.276 79 R HA -0.069 -19.314 4.340 -39.309 0.000 0.203 79 R C 1.019 177.114 176.300 -0.341 0.000 1.017 79 R CA 0.765 56.125 56.100 -1.234 0.000 1.010 79 R CB -0.426 29.076 30.300 -1.330 0.000 0.900 79 R HN 0.243 nan 8.270 nan 0.000 0.469 80 H N -0.446 118.560 119.070 -0.107 0.000 2.567 80 H HA 0.042 -18.989 4.556 -39.311 0.000 0.294 80 H C 1.746 177.087 175.328 0.022 0.000 1.050 80 H CA -0.545 55.547 56.048 0.074 0.000 1.168 80 H CB -0.391 29.420 29.762 0.083 0.000 1.422 80 H HN 0.324 nan 8.280 nan 0.000 0.562 81 c N -0.728 117.967 118.600 0.158 0.000 2.449 81 c HA 0.390 -18.626 4.570 -39.309 0.000 0.283 81 c C 1.812 175.912 174.090 0.016 0.000 1.453 81 c CA 0.406 56.796 56.329 0.101 0.000 1.779 81 c CB -0.820 41.774 42.510 0.140 0.000 1.779 81 c HN 0.475 nan 8.230 nan 0.000 0.546 82 A N 0.142 122.896 122.820 -0.110 0.000 2.610 82 A HA 0.584 -18.681 4.320 -39.309 0.000 0.290 82 A C 0.006 177.146 177.584 -0.739 0.000 1.001 82 A CA -0.067 51.782 52.037 -0.314 0.000 1.004 82 A CB -0.116 18.799 19.000 -0.142 0.000 1.220 82 A HN 0.322 nan 8.150 nan 0.000 0.507 83 V N 1.647 121.179 119.914 -0.636 0.000 2.470 83 V HA 0.218 -19.247 4.120 -39.309 0.000 0.276 83 V C -0.348 175.545 176.094 -0.336 0.000 1.040 83 V CA 0.050 62.023 62.300 -0.544 0.000 1.008 83 V CB 1.149 32.779 31.823 -0.322 0.000 0.990 83 V HN 0.503 nan 8.190 nan 0.000 0.477 84 D N 3.879 124.085 120.400 -0.323 0.000 2.446 84 D HA 0.639 -18.306 4.640 -39.309 0.000 0.251 84 D C 0.080 176.204 176.300 -0.293 0.000 1.137 84 D CA 0.594 54.432 54.000 -0.270 0.000 0.890 84 D CB 0.994 41.642 40.800 -0.254 0.000 1.071 84 D HN 0.811 nan 8.370 nan 0.000 0.528 85 G N 1.475 110.076 108.800 -0.332 0.000 2.345 85 G HA2 0.184 -19.441 3.960 -39.309 0.000 0.285 85 G HA3 0.184 -19.441 3.960 -39.309 0.000 0.285 85 G C -1.468 173.152 174.900 -0.466 0.000 1.297 85 G CA -1.007 43.834 45.100 -0.431 0.000 0.875 85 G HN 0.188 nan 8.290 nan 0.000 0.506 86 F N 0.695 120.632 119.950 -0.022 0.000 2.408 86 F HA 0.574 -18.481 4.527 -39.304 0.000 0.344 86 F C 1.041 176.783 175.800 -0.096 0.000 1.112 86 F CA -0.795 57.165 58.000 -0.067 0.000 1.096 86 F CB 1.477 40.426 39.000 -0.086 0.000 1.129 86 F HN 0.159 nan 8.300 nan 0.000 0.486 87 L N 3.281 124.530 121.223 0.044 0.000 2.477 87 L HA 0.009 -19.236 4.340 -39.309 0.000 0.272 87 L C 0.820 177.687 176.870 -0.005 0.000 1.157 87 L CA -0.407 54.395 54.840 -0.063 0.000 0.889 87 L CB 0.457 42.431 42.059 -0.142 0.000 1.158 87 L HN 0.943 nan 8.230 nan 0.000 0.473 88 c N 0.576 119.183 118.600 0.012 0.000 2.419 88 c HA -0.154 -19.170 4.570 -39.309 0.000 0.281 88 c C 2.802 176.907 174.090 0.024 0.000 1.336 88 c CA 1.191 57.538 56.329 0.030 0.000 1.770 88 c CB -0.923 41.628 42.510 0.068 0.000 1.929 88 c HN 1.037 nan 8.230 nan 0.000 0.509 89 S N -1.006 114.706 115.700 0.019 0.000 2.474 89 S HA -0.137 -19.252 4.470 -39.309 0.000 0.235 89 S C 1.267 175.870 174.600 0.005 0.000 0.997 89 S CA 1.547 59.756 58.200 0.016 0.000 0.949 89 S CB -0.757 62.455 63.200 0.020 0.000 0.766 89 S HN 0.706 nan 8.310 nan 0.000 0.517 90 c N 0.334 118.933 118.600 -0.001 0.000 2.697 90 c HA 0.401 -18.615 4.570 -39.309 0.000 0.267 90 c C 1.539 175.619 174.090 -0.018 0.000 1.278 90 c CA -0.626 55.698 56.329 -0.008 0.000 1.708 90 c CB -1.643 40.863 42.510 -0.006 0.000 1.860 90 c HN 0.694 nan 8.230 nan 0.000 0.589 91 c N 0.460 119.053 118.600 -0.012 0.000 3.115 91 c HA 0.494 -18.521 4.570 -39.309 0.000 0.277 91 c C 1.820 175.941 174.090 0.052 0.000 1.460 91 c CA 0.380 56.702 56.329 -0.012 0.000 1.789 91 c CB -1.304 41.151 42.510 -0.092 0.000 2.674 91 c HN 0.755 nan 8.230 nan 0.000 0.582 92 G N 0.783 109.604 108.800 0.035 0.000 2.175 92 G HA2 -0.057 -19.683 3.960 -39.309 0.000 0.244 92 G HA3 -0.057 -19.683 3.960 -39.309 0.000 0.244 92 G C 0.350 175.276 174.900 0.043 0.000 0.982 92 G CA 0.207 45.330 45.100 0.039 0.000 0.641 92 G HN 0.793 nan 8.290 nan 0.000 0.527 93 G N -1.131 107.699 108.800 0.049 0.000 2.990 93 G HA2 0.926 -18.699 3.960 -39.309 0.000 0.208 93 G HA3 0.926 -18.699 3.960 -39.309 0.000 0.208 93 G C 0.193 175.112 174.900 0.031 0.000 1.334 93 G CA 0.905 46.032 45.100 0.046 0.000 1.024 93 G HN 1.418 nan 8.290 nan 0.000 0.574 94 T N -4.958 109.616 114.554 0.033 0.000 2.742 94 T HA 0.441 -18.794 4.350 -39.309 0.000 0.282 94 T C 1.165 175.891 174.700 0.043 0.000 1.025 94 T CA 0.408 62.524 62.100 0.026 0.000 1.020 94 T CB 1.078 69.954 68.868 0.014 0.000 1.317 94 T HN 0.212 nan 8.240 nan 0.000 0.538 95 T N 1.279 115.862 114.554 0.048 0.000 2.849 95 T HA -0.021 -19.256 4.350 -39.309 0.000 0.270 95 T C 1.578 176.321 174.700 0.072 0.000 1.066 95 T CA 2.029 64.184 62.100 0.091 0.000 1.130 95 T CB -0.633 68.292 68.868 0.095 0.000 0.864 95 T HN 0.961 nan 8.240 nan 0.000 0.481 96 T N -0.569 114.007 114.554 0.038 0.000 3.170 96 T HA 0.295 -18.941 4.350 -39.309 0.000 0.288 96 T C 0.294 175.000 174.700 0.010 0.000 0.992 96 T CA -0.333 61.778 62.100 0.018 0.000 0.909 96 T CB 0.228 69.095 68.868 -0.003 0.000 1.133 96 T HN 0.382 nan 8.240 nan 0.000 0.530 97 T N -0.873 113.696 114.554 0.024 0.000 2.909 97 T HA 0.609 -18.627 4.350 -39.309 0.000 0.299 97 T C -0.305 174.422 174.700 0.045 0.000 1.073 97 T CA -0.700 61.413 62.100 0.022 0.000 0.999 97 T CB 1.027 69.903 68.868 0.014 0.000 1.098 97 T HN 0.206 nan 8.240 nan 0.000 0.477 98 c N 3.671 122.301 118.600 0.049 0.000 2.605 98 c HA 0.529 -18.487 4.570 -39.309 0.000 0.404 98 c C -1.842 172.294 174.090 0.077 0.000 1.284 98 c CA -0.686 55.692 56.329 0.082 0.000 2.199 98 c CB -0.065 42.493 42.510 0.081 0.000 2.647 98 c HN 0.725 nan 8.230 nan 0.000 0.604 99 P HA 0.139 nan 4.420 nan 0.000 0.268 99 P C -2.512 174.813 177.300 0.042 0.000 1.208 99 P CA -0.631 62.526 63.100 0.095 0.000 0.777 99 P CB -0.306 31.510 31.700 0.192 0.000 0.875 100 P HA 0.010 nan 4.420 nan 0.000 0.262 100 P C 0.937 178.216 177.300 -0.036 0.000 1.182 100 P CA 1.525 64.622 63.100 -0.006 0.000 0.761 100 P CB -0.122 31.574 31.700 -0.006 0.000 0.795 101 G N 1.857 110.637 108.800 -0.033 0.000 2.159 101 G HA2 -0.206 -19.831 3.960 -39.309 0.000 0.256 101 G HA3 -0.206 -19.831 3.960 -39.309 0.000 0.256 101 G C 0.161 175.020 174.900 -0.069 0.000 0.977 101 G CA 0.261 45.331 45.100 -0.050 0.000 0.652 101 G HN 0.819 nan 8.290 nan 0.000 0.531 102 S N -0.712 114.957 115.700 -0.052 0.000 2.532 102 S HA 0.810 -18.305 4.470 -39.309 0.000 0.301 102 S C -0.368 174.251 174.600 0.032 0.000 1.083 102 S CA 0.034 58.221 58.200 -0.022 0.000 1.025 102 S CB 2.589 65.782 63.200 -0.013 0.000 1.056 102 S HN 0.512 nan 8.310 nan 0.000 0.494 103 T N 4.006 118.591 114.554 0.053 0.000 2.797 103 T HA 0.565 -18.671 4.350 -39.309 0.000 0.279 103 T C -2.801 171.950 174.700 0.084 0.000 0.991 103 T CA -1.376 60.758 62.100 0.056 0.000 0.979 103 T CB 1.359 70.258 68.868 0.052 0.000 0.943 103 T HN 0.472 nan 8.240 nan 0.000 0.444 104 P HA 0.135 nan 4.420 nan 0.000 0.268 104 P C -0.195 177.176 177.300 0.119 0.000 1.205 104 P CA -0.444 62.703 63.100 0.078 0.000 0.771 104 P CB 0.279 31.976 31.700 -0.005 0.000 0.858 105 S N 3.412 119.229 115.700 0.194 0.000 2.548 105 S HA 0.239 -18.877 4.470 -39.309 0.000 0.277 105 S C -1.492 173.279 174.600 0.285 0.000 1.315 105 S CA -0.907 57.434 58.200 0.235 0.000 1.050 105 S CB 0.329 63.693 63.200 0.273 0.000 0.918 105 S HN 0.359 nan 8.310 nan 0.000 0.497 106 P HA 0.076 nan 4.420 nan 0.000 0.222 106 P C 0.624 178.062 177.300 0.229 0.000 1.153 106 P CA 0.594 63.806 63.100 0.186 0.000 0.798 106 P CB -0.249 31.528 31.700 0.128 0.000 0.796 107 I N -2.730 117.965 120.570 0.207 0.000 2.947 107 I HA 0.691 -18.724 4.170 -39.309 0.000 0.314 107 I C -0.051 175.978 176.117 -0.147 0.000 1.028 107 I CA -1.119 60.235 61.300 0.091 0.000 1.077 107 I CB 2.046 40.218 38.000 0.286 0.000 1.274 107 I HN -0.140 nan 8.210 nan 0.000 0.485 111 G N 2.816 111.730 108.800 0.191 0.000 2.432 111 G HA2 0.700 -18.926 3.960 -39.309 0.000 0.331 111 G HA3 0.700 -18.926 3.960 -39.309 0.000 0.331 111 G C -0.982 173.998 174.900 0.133 0.000 1.170 111 G CA -0.374 44.871 45.100 0.241 0.000 0.943 111 G HN 0.423 nan 8.290 nan 0.000 0.483 112 T N 0.761 115.393 114.554 0.131 0.000 2.788 112 T HA 0.418 -18.817 4.350 -39.309 0.000 0.296 112 T C -0.459 174.347 174.700 0.175 0.000 1.009 112 T CA -0.152 62.026 62.100 0.129 0.000 0.949 112 T CB 0.264 69.185 68.868 0.090 0.000 0.946 112 T HN 0.542 nan 8.240 nan 0.000 0.453 113 c N 2.811 121.561 118.600 0.249 0.000 2.456 113 c HA 0.478 -18.537 4.570 -39.309 0.000 0.325 113 c C 0.310 174.653 174.090 0.422 0.000 1.217 113 c CA -0.998 55.533 56.329 0.336 0.000 1.687 113 c CB 0.259 42.975 42.510 0.343 0.000 2.270 113 c HN 0.952 nan 8.230 nan 0.000 0.499 114 H N 2.643 121.854 119.070 0.235 0.000 2.668 114 H HA 0.236 -18.794 4.556 -39.311 0.000 0.303 114 H C 0.272 175.518 175.328 -0.137 0.000 1.074 114 H CA 0.382 56.470 56.048 0.067 0.000 1.406 114 H CB 0.406 30.172 29.762 0.006 0.000 1.442 114 H HN 0.641 nan 8.280 nan 0.000 0.482 115 N N 6.615 124.777 118.700 -0.896 0.000 2.411 115 N HA 0.045 -18.801 4.740 -39.309 0.000 0.259 115 N C -1.969 172.848 175.510 -1.155 0.000 1.103 115 N CA -1.880 50.237 53.050 -1.554 0.000 0.954 115 N CB 1.305 39.068 38.487 -1.207 0.000 1.085 115 N HN 0.524 nan 8.380 nan 0.000 0.485 116 P HA -0.015 nan 4.420 nan 0.000 0.241 116 P C 0.433 177.394 177.300 -0.565 0.000 1.191 116 P CA 0.851 63.587 63.100 -0.606 0.000 0.771 116 P CB 0.348 31.743 31.700 -0.508 0.000 0.929 117 H N 0.938 119.788 119.070 -0.367 0.000 2.361 117 H HA 0.002 -19.027 4.556 -39.309 0.000 0.308 117 H C 1.281 176.501 175.328 -0.180 0.000 1.053 117 H CA 1.668 57.583 56.048 -0.221 0.000 1.377 117 H CB -0.432 29.207 29.762 -0.204 0.000 1.434 117 H HN 0.296 nan 8.280 nan 0.000 0.548 118 D N -0.923 119.411 120.400 -0.111 0.000 2.369 118 D HA 0.102 -18.843 4.640 -39.309 0.000 0.211 118 D C 1.544 177.774 176.300 -0.116 0.000 1.077 118 D CA 0.618 54.574 54.000 -0.074 0.000 0.842 118 D CB 0.130 40.921 40.800 -0.015 0.000 0.947 118 D HN 0.411 nan 8.370 nan 0.000 0.509 119 G N 0.326 108.979 108.800 -0.244 0.000 2.168 119 G HA2 -0.329 -19.954 3.960 -39.309 0.000 0.263 119 G HA3 -0.329 -19.954 3.960 -39.309 0.000 0.263 119 G C 0.125 174.921 174.900 -0.173 0.000 0.977 119 G CA 0.496 45.480 45.100 -0.193 0.000 0.659 119 G HN 0.494 nan 8.290 nan 0.000 0.533 120 K N 0.354 120.608 120.400 -0.243 0.000 2.123 120 K HA 0.529 -18.736 4.320 -39.309 0.000 0.248 120 K C -0.752 175.714 176.600 -0.223 0.000 0.969 120 K CA -0.915 55.251 56.287 -0.201 0.000 0.882 120 K CB 0.953 33.301 32.500 -0.254 0.000 1.080 120 K HN 0.048 nan 8.250 nan 0.000 0.441 121 D N 0.996 121.288 120.400 -0.179 0.000 2.175 121 D HA 0.249 -18.696 4.640 -39.309 0.000 0.248 121 D C -0.906 175.275 176.300 -0.198 0.000 1.047 121 D CA 0.033 54.008 54.000 -0.040 0.000 0.883 121 D CB 0.775 41.594 40.800 0.032 0.000 1.180 121 D HN 0.265 nan 8.370 nan 0.000 0.438 122 Y N 0.197 120.571 120.300 0.124 0.000 2.499 122 Y HA 0.364 -18.674 4.550 -39.313 0.000 0.347 122 Y C 0.137 176.092 175.900 0.092 0.000 0.987 122 Y CA -0.982 57.199 58.100 0.133 0.000 1.044 122 Y CB 1.478 40.096 38.460 0.263 0.000 1.245 122 Y HN 0.072 nan 8.280 nan 0.000 0.461 123 L N 4.897 126.223 121.223 0.173 0.000 2.313 123 L HA 0.292 -18.953 4.340 -39.309 0.000 0.282 123 L C -0.742 176.133 176.870 0.007 0.000 1.092 123 L CA -0.176 54.705 54.840 0.068 0.000 0.831 123 L CB 0.155 42.227 42.059 0.022 0.000 1.159 123 L HN 0.396 nan 8.230 nan 0.000 0.442 124 I N 2.456 122.963 120.570 -0.106 0.000 2.404 124 I HA 0.218 -19.197 4.170 -39.309 0.000 0.293 124 I C 0.197 176.000 176.117 -0.524 0.000 0.992 124 I CA -0.165 60.930 61.300 -0.342 0.000 1.149 124 I CB 1.697 39.406 38.000 -0.486 0.000 1.315 124 I HN 0.460 nan 8.210 nan 0.000 0.446 125 S N 6.308 121.736 115.700 -0.454 0.000 2.438 125 S HA 0.474 -18.641 4.470 -39.309 0.000 0.293 125 S C -0.927 173.376 174.600 -0.495 0.000 1.141 125 S CA -0.320 57.632 58.200 -0.414 0.000 1.080 125 S CB 0.065 63.160 63.200 -0.175 0.000 0.978 125 S HN 0.318 nan 8.310 nan 0.000 0.479 126 Y N 5.274 125.439 120.300 -0.224 0.000 2.676 126 Y HA 0.292 -18.763 4.550 -39.343 0.000 0.338 126 Y C 0.984 176.755 175.900 -0.215 0.000 1.057 126 Y CA -0.721 57.292 58.100 -0.146 0.000 1.314 126 Y CB 0.253 38.641 38.460 -0.119 0.000 1.164 126 Y HN 0.587 nan 8.280 nan 0.000 0.509 127 H N 2.439 121.538 119.070 0.049 0.000 2.580 127 H HA 0.127 -18.874 4.556 -39.262 0.000 0.322 127 H C -0.460 174.935 175.328 0.111 0.000 1.082 127 H CA -0.451 55.632 56.048 0.058 0.000 1.383 127 H CB 1.118 30.897 29.762 0.029 0.000 1.450 127 H HN 0.583 nan 8.280 nan 0.000 0.505 128 D N 1.706 122.249 120.400 0.239 0.000 2.329 128 D HA 0.114 -18.831 4.640 -39.309 0.000 0.246 128 D C -0.074 176.361 176.300 0.226 0.000 1.111 128 D CA -0.083 54.044 54.000 0.212 0.000 0.941 128 D CB 1.190 42.098 40.800 0.179 0.000 1.169 128 D HN 0.405 nan 8.370 nan 0.000 0.441 129 c N 1.648 120.390 118.600 0.236 0.000 2.329 129 c HA 0.554 -18.462 4.570 -39.309 0.000 0.329 129 c C 0.264 174.512 174.090 0.262 0.000 1.275 129 c CA -0.720 55.745 56.329 0.227 0.000 1.726 129 c CB -0.030 42.624 42.510 0.240 0.000 2.291 129 c HN 0.541 nan 8.230 nan 0.000 0.514 130 c N 1.246 119.961 118.600 0.192 0.000 2.667 130 c HA 0.890 -18.125 4.570 -39.309 0.000 0.323 130 c C 1.141 175.291 174.090 0.100 0.000 1.214 130 c CA 0.498 56.934 56.329 0.178 0.000 1.721 130 c CB 0.809 43.416 42.510 0.162 0.000 2.275 130 c HN 1.255 nan 8.230 nan 0.000 0.491 131 G N 1.512 110.361 108.800 0.082 0.000 2.141 131 G HA2 -0.161 -19.787 3.960 -39.309 0.000 0.242 131 G HA3 -0.161 -19.787 3.960 -39.309 0.000 0.242 131 G C -0.408 174.477 174.900 -0.025 0.000 0.982 131 G CA 0.238 45.355 45.100 0.027 0.000 0.662 131 G HN 0.745 nan 8.290 nan 0.000 0.527 132 K N 0.136 120.514 120.400 -0.037 0.000 2.508 132 K HA 0.594 -18.671 4.320 -39.309 0.000 0.260 132 K C 0.552 177.147 176.600 -0.008 0.000 0.949 132 K CA -0.281 55.939 56.287 -0.112 0.000 0.834 132 K CB 1.729 33.991 32.500 -0.398 0.000 1.365 132 K HN 0.239 nan 8.250 nan 0.000 0.437 133 T N -1.043 113.504 114.554 -0.013 0.000 2.766 133 T HA 0.362 -18.873 4.350 -39.309 0.000 0.295 133 T C 0.527 175.264 174.700 0.062 0.000 1.024 133 T CA -0.891 61.202 62.100 -0.011 0.000 1.018 133 T CB 0.767 69.610 68.868 -0.041 0.000 1.002 133 T HN 0.606 nan 8.240 nan 0.000 0.532 134 A N 0.077 122.855 122.820 -0.070 0.000 2.567 134 A HA 0.168 -19.098 4.320 -39.309 0.000 0.240 134 A C 1.846 179.228 177.584 -0.337 0.000 1.053 134 A CA -0.131 51.811 52.037 -0.158 0.000 0.755 134 A CB -0.815 18.106 19.000 -0.133 0.000 0.978 134 A HN 1.167 nan 8.150 nan 0.000 0.507 135 c N 2.448 120.675 118.600 -0.620 0.000 2.429 135 c HA 0.246 -18.770 4.570 -39.309 0.000 0.277 135 c C 2.198 175.834 174.090 -0.758 0.000 1.262 135 c CA 1.625 57.561 56.329 -0.655 0.000 1.733 135 c CB -1.525 40.529 42.510 -0.761 0.000 2.010 135 c HN 2.168 nan 8.230 nan 0.000 0.483 136 G N 0.314 108.183 108.800 -1.552 0.000 2.176 136 G HA2 -0.222 -19.848 3.960 -39.309 0.000 0.253 136 G HA3 -0.222 -19.848 3.960 -39.309 0.000 0.253 136 G C 0.088 174.722 174.900 -0.444 0.000 0.979 136 G CA 0.473 44.983 45.100 -0.982 0.000 0.641 136 G HN 0.702 nan 8.290 nan 0.000 0.530 137 R N -1.488 118.795 120.500 -0.363 0.000 2.637 137 R HA 0.625 -18.620 4.340 -39.309 0.000 0.291 137 R C 0.860 177.222 176.300 0.102 0.000 0.963 137 R CA -0.030 56.029 56.100 -0.069 0.000 0.901 137 R CB 1.310 31.557 30.300 -0.089 0.000 1.160 137 R HN 0.660 nan 8.270 nan 0.000 0.457 138 c N 1.979 120.640 118.600 0.102 0.000 4.056 138 c HA -0.139 -19.155 4.570 -39.309 0.000 0.302 138 c C 0.550 174.725 174.090 0.143 0.000 1.356 138 c CA 0.407 56.792 56.329 0.094 0.000 2.074 138 c CB -2.333 40.203 42.510 0.044 0.000 1.328 138 c HN 0.792 nan 8.230 nan 0.000 0.684 139 Q N -0.116 119.801 119.800 0.194 0.000 2.297 139 Q HA 0.432 -18.813 4.340 -39.309 0.000 0.267 139 Q C 0.011 175.985 176.000 -0.044 0.000 1.006 139 Q CA 0.355 56.186 55.803 0.048 0.000 0.896 139 Q CB 0.488 29.255 28.738 0.048 0.000 1.186 139 Q HN 0.810 nan 8.270 nan 0.000 0.392 140 c N 3.621 122.145 118.600 -0.125 0.000 2.614 140 c HA 0.537 -18.478 4.570 -39.309 0.000 0.320 140 c C -0.177 173.829 174.090 -0.141 0.000 1.200 140 c CA -0.829 55.438 56.329 -0.105 0.000 1.700 140 c CB 1.473 43.922 42.510 -0.102 0.000 2.275 140 c HN 0.965 nan 8.230 nan 0.000 0.492 141 N N 0.775 119.413 118.700 -0.103 0.000 2.722 141 N HA 0.304 -18.541 4.740 -39.309 0.000 0.242 141 N C -1.125 174.336 175.510 -0.082 0.000 1.398 141 N CA 0.112 53.096 53.050 -0.111 0.000 0.755 141 N CB 0.739 39.169 38.487 -0.094 0.000 1.268 141 N HN 0.730 nan 8.380 nan 0.000 0.522 142 T N 0.899 115.396 114.554 -0.095 0.000 2.888 142 T HA 0.405 -18.830 4.350 -39.309 0.000 0.284 142 T C 0.229 174.881 174.700 -0.079 0.000 1.017 142 T CA -0.466 61.598 62.100 -0.061 0.000 1.022 142 T CB 1.804 70.655 68.868 -0.028 0.000 1.013 142 T HN 0.181 nan 8.240 nan 0.000 0.465 143 Q N 0.801 120.576 119.800 -0.042 0.000 2.063 143 Q HA 0.158 -19.087 4.340 -39.309 0.000 0.245 143 Q C -0.216 175.781 176.000 -0.006 0.000 0.828 143 Q CA -0.168 55.613 55.803 -0.037 0.000 1.089 143 Q CB 0.757 29.477 28.738 -0.029 0.000 1.232 143 Q HN 0.594 nan 8.270 nan 0.000 0.445 144 T N 2.003 116.564 114.554 0.010 0.000 2.793 144 T HA 0.080 -19.156 4.350 -39.309 0.000 0.289 144 T C 0.777 175.504 174.700 0.044 0.000 0.956 144 T CA 0.362 62.484 62.100 0.036 0.000 1.177 144 T CB 0.077 68.982 68.868 0.062 0.000 0.897 144 T HN 0.352 nan 8.240 nan 0.000 0.533 145 R N 0.270 120.794 120.500 0.039 0.000 3.951 145 R HA -0.140 -19.386 4.340 -39.309 0.000 0.352 145 R C 0.256 176.581 176.300 0.042 0.000 1.178 145 R CA 0.576 56.703 56.100 0.045 0.000 0.949 145 R CB -0.943 29.392 30.300 0.059 0.000 1.452 145 R HN 0.647 nan 8.270 nan 0.000 0.540 146 E N 1.687 121.904 120.200 0.029 0.000 2.354 146 E HA 0.168 -19.067 4.350 -39.309 0.000 0.269 146 E C -0.177 176.440 176.600 0.029 0.000 1.036 146 E CA 0.203 56.619 56.400 0.027 0.000 0.876 146 E CB 0.655 30.355 29.700 -0.000 0.000 1.009 146 E HN 0.046 nan 8.360 nan 0.000 0.416 147 R N 3.281 123.800 120.500 0.032 0.000 2.867 147 R HA 0.511 -18.734 4.340 -39.309 0.000 0.268 147 R C -2.315 173.913 176.300 -0.120 0.000 1.014 147 R CA -2.215 53.861 56.100 -0.040 0.000 0.946 147 R CB 0.843 31.114 30.300 -0.049 0.000 1.208 147 R HN 0.409 nan 8.270 nan 0.000 0.477 148 P HA 0.100 nan 4.420 nan 0.000 0.275 148 P C 0.753 177.491 177.300 -0.937 0.000 1.270 148 P CA -0.120 62.558 63.100 -0.704 0.000 0.791 148 P CB 0.345 31.613 31.700 -0.720 0.000 1.089 149 G N -0.713 107.496 108.800 -0.985 0.000 2.598 149 G HA2 -0.213 -19.839 3.960 -39.309 0.000 0.215 149 G HA3 -0.213 -19.839 3.960 -39.309 0.000 0.215 149 G C 0.859 175.699 174.900 -0.100 0.000 1.131 149 G CA 0.438 45.278 45.100 -0.435 0.000 0.785 149 G HN 0.621 nan 8.290 nan 0.000 0.539 150 Y N -0.162 120.103 120.300 -0.057 0.000 2.583 150 Y HA 0.338 -18.689 4.550 -39.294 0.000 0.293 150 Y C 0.758 176.689 175.900 0.053 0.000 1.157 150 Y CA -0.527 57.567 58.100 -0.010 0.000 1.315 150 Y CB -0.128 38.316 38.460 -0.026 0.000 1.021 150 Y HN 0.207 nan 8.280 nan 0.000 0.536 151 E N 0.348 120.519 120.200 -0.050 0.000 2.969 151 E HA 0.114 -19.122 4.350 -39.309 0.000 0.213 151 E C -0.169 176.521 176.600 0.151 0.000 1.107 151 E CA -0.461 55.998 56.400 0.099 0.000 1.007 151 E CB -0.077 29.652 29.700 0.049 0.000 1.326 151 E HN 0.259 nan 8.360 nan 0.000 0.432 152 F N 0.485 120.443 119.950 0.013 0.000 2.171 152 F HA -0.096 -18.973 4.527 -39.007 0.000 0.300 152 F C 1.066 176.843 175.800 -0.039 0.000 1.090 152 F CA 1.158 59.112 58.000 -0.077 0.000 1.293 152 F CB 0.114 38.977 39.000 -0.229 0.000 1.013 152 F HN 0.323 nan 8.300 nan 0.000 0.486 153 F N -0.320 119.739 119.950 0.182 0.000 2.804 153 F HA 0.114 -18.927 4.527 -39.280 0.000 0.303 153 F C 1.314 177.071 175.800 -0.071 0.000 1.154 153 F CA 0.322 58.287 58.000 -0.058 0.000 1.401 153 F CB -0.354 38.582 39.000 -0.106 0.000 1.106 153 F HN -0.118 nan 8.300 nan 0.000 0.568 154 L N -1.129 120.170 121.223 0.127 0.000 2.728 154 L HA 0.153 -19.093 4.340 -39.309 0.000 0.238 154 L C 0.310 177.242 176.870 0.104 0.000 1.143 154 L CA 0.068 54.963 54.840 0.091 0.000 0.937 154 L CB -0.168 41.942 42.059 0.084 0.000 1.225 154 L HN 0.155 nan 8.230 nan 0.000 0.507 155 H N 1.425 120.484 119.070 -0.018 0.000 2.476 155 H HA 0.172 -18.860 4.556 -39.313 0.000 0.328 155 H C -0.060 175.277 175.328 0.016 0.000 1.073 155 H CA -0.378 55.641 56.048 -0.049 0.000 1.229 155 H CB 1.464 31.159 29.762 -0.112 0.000 1.432 155 H HN 0.157 nan 8.280 nan 0.000 0.477 156 N N 2.897 121.356 118.700 -0.402 0.000 2.200 156 N HA -0.038 -18.884 4.740 -39.309 0.000 0.224 156 N C -0.571 174.631 175.510 -0.514 0.000 1.179 156 N CA -0.316 52.531 53.050 -0.338 0.000 0.877 156 N CB 0.395 38.749 38.487 -0.222 0.000 1.072 156 N HN 0.453 nan 8.380 nan 0.000 0.519 157 D N 0.491 120.376 120.400 -0.857 0.000 2.319 157 D HA 0.057 -18.889 4.640 -39.309 0.000 0.230 157 D C 0.506 176.528 176.300 -0.464 0.000 1.094 157 D CA 0.150 53.832 54.000 -0.529 0.000 0.856 157 D CB 0.682 41.309 40.800 -0.289 0.000 0.915 157 D HN 0.344 nan 8.370 nan 0.000 0.517 158 V N -1.779 117.756 119.914 -0.632 0.000 3.019 158 V HA 0.506 -18.960 4.120 -39.309 0.000 0.317 158 V C -0.022 175.614 176.094 -0.765 0.000 1.094 158 V CA -1.302 60.636 62.300 -0.602 0.000 1.000 158 V CB 1.976 33.398 31.823 -0.670 0.000 1.060 158 V HN -0.239 nan 8.190 nan 0.000 0.443 159 N N 1.122 119.429 118.700 -0.654 0.000 2.415 159 N HA 0.245 -18.601 4.740 -39.309 0.000 0.246 159 N C -0.059 175.098 175.510 -0.589 0.000 1.078 159 N CA -0.372 52.300 53.050 -0.629 0.000 0.942 159 N CB 0.363 38.668 38.487 -0.305 0.000 1.140 159 N HN 0.874 nan 8.380 nan 0.000 0.501 160 W N 2.168 123.305 121.300 -0.271 0.000 3.077 160 W HA 0.083 4.499 4.660 -0.407 0.000 0.245 160 W C 1.344 177.842 176.519 -0.036 0.000 1.316 160 W CA -0.391 56.864 57.345 -0.149 0.000 1.537 160 W CB 0.197 29.563 29.460 -0.157 0.000 1.131 160 W HN 0.560 nan 8.180 nan 0.000 0.695 161 c N 0.988 119.652 118.600 0.106 0.000 2.576 161 c HA -0.049 -19.064 4.570 -39.309 0.000 0.267 161 c C 2.680 176.841 174.090 0.118 0.000 1.364 161 c CA 0.283 56.705 56.329 0.154 0.000 1.723 161 c CB -1.731 40.901 42.510 0.203 0.000 1.778 161 c HN 0.509 nan 8.230 nan 0.000 0.572 162 M N 0.279 119.910 119.600 0.051 0.000 2.337 162 M HA -0.081 -19.186 4.480 -39.309 0.000 0.261 162 M C 1.626 177.973 176.300 0.079 0.000 1.067 162 M CA 2.407 57.726 55.300 0.031 0.000 1.074 162 M CB -0.407 32.162 32.600 -0.051 0.000 1.395 162 M HN 0.221 nan 8.290 nan 0.000 0.431 163 A N 0.309 123.203 122.820 0.124 0.000 2.430 163 A HA 0.318 -18.948 4.320 -39.309 0.000 0.243 163 A C 0.274 177.927 177.584 0.115 0.000 1.254 163 A CA -0.582 51.531 52.037 0.126 0.000 0.914 163 A CB -0.253 18.845 19.000 0.164 0.000 0.998 163 A HN 0.557 nan 8.150 nan 0.000 0.515 164 N N 0.091 118.861 118.700 0.116 0.000 2.424 164 N HA 0.012 -18.833 4.740 -39.309 0.000 0.257 164 N C 0.789 176.347 175.510 0.080 0.000 1.250 164 N CA 0.020 53.132 53.050 0.103 0.000 0.946 164 N CB 0.741 39.296 38.487 0.114 0.000 1.175 164 N HN 0.471 nan 8.380 nan 0.000 0.477 165 E N 0.631 120.871 120.200 0.068 0.000 2.097 165 E HA -0.203 -19.438 4.350 -39.309 0.000 0.196 165 E C 0.091 176.721 176.600 0.050 0.000 1.000 165 E CA 1.138 57.570 56.400 0.053 0.000 0.804 165 E CB 0.203 29.929 29.700 0.043 0.000 0.740 165 E HN 0.411 nan 8.360 nan 0.000 0.454 166 N N -0.704 118.030 118.700 0.057 0.000 2.354 166 N HA 0.038 -18.808 4.740 -39.309 0.000 0.287 166 N C -0.241 175.318 175.510 0.081 0.000 1.016 166 N CA 0.075 53.159 53.050 0.057 0.000 0.871 166 N CB 1.762 40.275 38.487 0.042 0.000 1.299 166 N HN 0.003 nan 8.380 nan 0.000 0.482 167 S N 0.876 116.626 115.700 0.085 0.000 2.593 167 S HA 0.029 -19.086 4.470 -39.309 0.000 0.217 167 S C 0.465 175.163 174.600 0.164 0.000 0.966 167 S CA -0.182 58.089 58.200 0.119 0.000 0.914 167 S CB -0.290 62.968 63.200 0.097 0.000 0.776 167 S HN 0.484 nan 8.310 nan 0.000 0.523 168 T N 4.663 119.284 114.554 0.113 0.000 2.867 168 T HA 0.326 -18.909 4.350 -39.309 0.000 0.297 168 T C -0.169 174.628 174.700 0.161 0.000 0.989 168 T CA -0.223 61.923 62.100 0.076 0.000 1.159 168 T CB -0.443 68.433 68.868 0.012 0.000 0.928 168 T HN 0.451 nan 8.240 nan 0.000 0.538 169 F N 1.210 121.219 119.950 0.098 0.000 2.422 169 F HA 0.629 -18.398 4.527 -39.255 0.000 0.333 169 F C 0.865 176.790 175.800 0.209 0.000 1.095 169 F CA -1.116 56.967 58.000 0.139 0.000 1.038 169 F CB 0.890 39.955 39.000 0.107 0.000 1.156 169 F HN 0.559 nan 8.300 nan 0.000 0.483 170 H N 2.223 121.443 119.070 0.251 0.000 2.393 170 H HA 0.342 -18.689 4.556 -39.312 0.000 0.307 170 H C -0.016 175.480 175.328 0.279 0.000 1.038 170 H CA 0.755 56.895 56.048 0.154 0.000 1.351 170 H CB 0.663 30.481 29.762 0.093 0.000 1.464 170 H HN 0.959 nan 8.280 nan 0.000 0.575 171 c N -1.777 116.958 118.600 0.226 0.000 3.295 171 c HA 0.705 -18.311 4.570 -39.309 0.000 0.341 171 c C -0.866 173.339 174.090 0.191 0.000 1.418 171 c CA -0.663 55.771 56.329 0.175 0.000 1.240 171 c CB 1.349 43.836 42.510 -0.038 0.000 1.562 171 c HN 0.378 nan 8.230 nan 0.000 0.457 172 T N 2.020 116.651 114.554 0.128 0.000 2.841 172 T HA 0.747 -18.489 4.350 -39.309 0.000 0.283 172 T C 0.149 174.920 174.700 0.118 0.000 1.000 172 T CA -0.033 62.136 62.100 0.115 0.000 0.977 172 T CB 1.576 70.472 68.868 0.046 0.000 0.979 172 T HN 1.150 nan 8.240 nan 0.000 0.446 173 T N -0.248 114.404 114.554 0.164 0.000 2.927 173 T HA 0.641 -18.595 4.350 -39.309 0.000 0.281 173 T C -0.139 174.686 174.700 0.209 0.000 0.998 173 T CA -0.862 61.332 62.100 0.157 0.000 1.019 173 T CB 1.136 70.081 68.868 0.128 0.000 1.061 173 T HN 0.312 nan 8.240 nan 0.000 0.518 174 S N 1.232 117.032 115.700 0.167 0.000 2.542 174 S HA 0.438 -18.677 4.470 -39.309 0.000 0.245 174 S C -0.514 174.042 174.600 -0.074 0.000 1.325 174 S CA -0.739 57.504 58.200 0.073 0.000 1.176 174 S CB 0.510 63.907 63.200 0.329 0.000 1.045 174 S HN 0.665 nan 8.310 nan 0.000 0.481 175 V N 4.439 124.272 119.914 -0.134 0.000 2.348 175 V HA 0.267 -19.198 4.120 -39.309 0.000 0.270 175 V C 0.271 176.281 176.094 -0.139 0.000 1.037 175 V CA -0.794 61.455 62.300 -0.084 0.000 0.872 175 V CB 1.119 32.944 31.823 0.004 0.000 1.002 175 V HN 0.669 nan 8.190 nan 0.000 0.464 176 L N 6.578 127.727 121.223 -0.124 0.000 2.477 176 L HA 0.150 -19.096 4.340 -39.309 0.000 0.272 176 L C 0.911 177.761 176.870 -0.033 0.000 1.157 176 L CA 1.014 55.795 54.840 -0.099 0.000 0.889 176 L CB 1.272 43.272 42.059 -0.097 0.000 1.158 176 L HN 0.512 nan 8.230 nan 0.000 0.473 177 V N 5.439 125.350 119.914 -0.006 0.000 2.436 177 V HA 0.403 -19.062 4.120 -39.309 0.000 0.240 177 V C 1.127 177.261 176.094 0.067 0.000 1.040 177 V CA 1.075 63.384 62.300 0.016 0.000 1.052 177 V CB 0.003 31.824 31.823 -0.004 0.000 0.707 177 V HN 1.034 nan 8.190 nan 0.000 0.469 178 G N -1.419 107.465 108.800 0.140 0.000 2.327 178 G HA2 0.272 -19.354 3.960 -39.309 0.000 0.291 178 G HA3 0.272 -19.354 3.960 -39.309 0.000 0.291 178 G C -1.254 173.765 174.900 0.200 0.000 1.290 178 G CA -0.765 44.454 45.100 0.198 0.000 0.857 178 G HN 0.103 nan 8.290 nan 0.000 0.520 179 L N 0.000 121.239 121.223 0.027 0.000 2.949 179 L HA 0.000 -19.245 4.340 -39.309 0.000 0.249 179 L CA 0.000 54.685 54.840 -0.258 0.000 0.813 179 L CB 0.000 41.899 42.059 -0.267 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502