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 2ux2_1_C DATA FIRST_RESID 0 DATA SEQUENCE MLQcYNcPNP TADcKTAVNc SSDFDAcLIT KAGLQVYNKc WKFEHcNFND DATA SEQUENCE VTTRLRENEL TYYccKKDLc NFNEQLEN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.315 176.300 0.026 0.000 0.000 0 M CA 0.000 55.316 55.300 0.027 0.000 0.000 0 M CB 0.000 32.615 32.600 0.026 0.000 0.000 1 L N 2.785 124.032 121.223 0.041 0.000 2.317 1 L HA 0.564 4.904 4.340 0.000 0.000 0.281 1 L C -0.515 176.366 176.870 0.018 0.000 1.024 1 L CA 0.212 55.070 54.840 0.031 0.000 0.810 1 L CB 1.816 43.905 42.059 0.050 0.000 1.240 1 L HN 0.767 nan 8.230 nan 0.000 0.427 2 Q N 3.526 123.319 119.800 -0.013 0.000 2.271 2 Q HA 0.596 4.936 4.340 0.000 0.000 0.258 2 Q C -1.547 174.398 176.000 -0.090 0.000 0.936 2 Q CA -0.479 55.296 55.803 -0.048 0.000 0.909 2 Q CB 1.200 29.899 28.738 -0.065 0.000 1.253 2 Q HN 0.824 nan 8.270 nan 0.000 0.440 3 c N 2.772 121.308 118.600 -0.106 0.000 2.994 3 c HA 0.451 5.022 4.570 0.000 0.000 0.304 3 c C -1.261 172.729 174.090 -0.166 0.000 1.273 3 c CA -1.010 55.243 56.329 -0.126 0.000 1.537 3 c CB 0.982 43.474 42.510 -0.031 0.000 2.001 3 c HN 0.797 nan 8.230 nan 0.000 0.471 4 Y N 2.130 122.459 120.300 0.049 0.000 2.465 4 Y HA 0.320 4.871 4.550 0.001 0.000 0.331 4 Y C 0.538 176.450 175.900 0.019 0.000 1.102 4 Y CA 0.512 58.636 58.100 0.039 0.000 1.358 4 Y CB 0.129 38.622 38.460 0.056 0.000 1.213 4 Y HN 0.646 nan 8.280 nan 0.000 0.525 5 N N 2.345 121.137 118.700 0.153 0.000 2.480 5 N HA 0.514 5.254 4.740 0.000 0.000 0.289 5 N C -2.048 173.507 175.510 0.074 0.000 1.073 5 N CA -0.254 52.843 53.050 0.079 0.000 0.885 5 N CB 0.718 39.214 38.487 0.014 0.000 1.421 5 N HN 0.531 nan 8.380 nan 0.000 0.503 6 c N 4.662 123.302 118.600 0.066 0.000 2.455 6 c HA 0.536 5.106 4.570 0.000 0.000 0.320 6 c C -1.042 173.079 174.090 0.052 0.000 1.226 6 c CA -1.146 55.212 56.329 0.047 0.000 1.569 6 c CB 2.215 44.739 42.510 0.023 0.000 2.200 6 c HN 0.678 nan 8.230 nan 0.000 0.491 7 P HA -0.098 nan 4.420 nan 0.000 0.218 7 P C -0.225 177.117 177.300 0.070 0.000 1.149 7 P CA 1.405 64.541 63.100 0.062 0.000 0.817 7 P CB 0.281 32.010 31.700 0.050 0.000 0.785 8 N N -0.842 117.878 118.700 0.034 0.000 2.321 8 N HA 0.352 5.092 4.740 0.000 0.000 0.290 8 N C -2.865 172.590 175.510 -0.091 0.000 1.212 8 N CA -2.030 51.026 53.050 0.009 0.000 0.767 8 N CB 1.054 39.544 38.487 0.004 0.000 1.494 8 N HN -0.108 nan 8.380 nan 0.000 0.479 9 P HA 0.090 nan 4.420 nan 0.000 0.267 9 P C -0.695 176.456 177.300 -0.249 0.000 1.200 9 P CA 0.205 63.022 63.100 -0.471 0.000 0.772 9 P CB 0.790 31.929 31.700 -0.935 0.000 0.855 10 T N -0.202 114.228 114.554 -0.207 0.000 2.886 10 T HA 0.470 4.820 4.350 0.000 0.000 0.330 10 T C 0.949 175.582 174.700 -0.111 0.000 1.488 10 T CA 0.108 62.133 62.100 -0.126 0.000 1.054 10 T CB 0.891 69.709 68.868 -0.083 0.000 1.348 10 T HN 0.228 nan 8.240 nan 0.000 0.489 11 A N 1.887 124.656 122.820 -0.084 0.000 1.933 11 A HA 0.120 4.440 4.320 0.000 0.000 0.218 11 A C 0.930 178.472 177.584 -0.070 0.000 1.175 11 A CA 1.942 53.937 52.037 -0.070 0.000 0.628 11 A CB -0.310 18.657 19.000 -0.054 0.000 0.814 11 A HN 0.711 nan 8.150 nan 0.000 0.444 12 D N -1.438 118.918 120.400 -0.073 0.000 2.552 12 D HA 0.196 4.836 4.640 0.000 0.000 0.285 12 D C -1.091 175.149 176.300 -0.100 0.000 1.206 12 D CA -0.533 53.413 54.000 -0.089 0.000 0.826 12 D CB 0.151 40.905 40.800 -0.077 0.000 1.179 12 D HN 0.172 nan 8.370 nan 0.000 0.508 13 c N 4.064 122.599 118.600 -0.107 0.000 2.624 13 c HA 0.330 4.900 4.570 0.000 0.000 0.397 13 c C 1.233 175.219 174.090 -0.174 0.000 1.331 13 c CA -0.154 56.125 56.329 -0.083 0.000 1.716 13 c CB -1.191 41.301 42.510 -0.031 0.000 2.452 13 c HN 0.619 nan 8.230 nan 0.000 0.586 14 K N 2.944 123.293 120.400 -0.086 0.000 2.506 14 K HA 0.165 4.485 4.320 0.000 0.000 0.204 14 K C 0.068 176.791 176.600 0.205 0.000 1.045 14 K CA -0.189 56.062 56.287 -0.061 0.000 1.074 14 K CB 0.030 32.487 32.500 -0.073 0.000 0.842 14 K HN 0.522 nan 8.250 nan 0.000 0.514 15 T N 2.363 117.026 114.554 0.182 0.000 2.775 15 T HA 0.254 4.604 4.350 0.000 0.000 0.281 15 T C -0.051 174.776 174.700 0.211 0.000 0.908 15 T CA -0.274 61.922 62.100 0.160 0.000 1.123 15 T CB 0.687 69.612 68.868 0.095 0.000 0.879 15 T HN 0.369 nan 8.240 nan 0.000 0.547 16 A N 4.078 126.992 122.820 0.156 0.000 2.269 16 A HA 0.617 4.937 4.320 0.000 0.000 0.302 16 A C 0.411 177.998 177.584 0.006 0.000 1.266 16 A CA -0.727 51.326 52.037 0.027 0.000 0.894 16 A CB 0.094 19.079 19.000 -0.026 0.000 1.147 16 A HN 0.829 nan 8.150 nan 0.000 0.537 17 V N 0.778 120.683 119.914 -0.014 0.000 2.715 17 V HA 0.571 4.692 4.120 0.000 0.000 0.310 17 V C -0.554 175.534 176.094 -0.009 0.000 1.054 17 V CA -1.348 60.952 62.300 0.000 0.000 0.928 17 V CB 1.917 33.747 31.823 0.012 0.000 1.007 17 V HN 0.643 nan 8.190 nan 0.000 0.437 18 N N 2.753 121.459 118.700 0.009 0.000 2.415 18 N HA 0.323 5.063 4.740 0.000 0.000 0.250 18 N C -0.008 175.529 175.510 0.046 0.000 1.127 18 N CA -0.155 52.907 53.050 0.020 0.000 0.945 18 N CB 0.215 38.716 38.487 0.023 0.000 1.196 18 N HN 0.907 nan 8.380 nan 0.000 0.499 19 c N 1.323 119.956 118.600 0.055 0.000 2.665 19 c HA 0.105 4.675 4.570 0.000 0.000 0.416 19 c C 1.612 175.818 174.090 0.192 0.000 1.305 19 c CA -0.864 55.536 56.329 0.119 0.000 1.903 19 c CB -0.568 42.013 42.510 0.118 0.000 2.704 19 c HN 0.745 nan 8.230 nan 0.000 0.629 20 S N 2.138 118.019 115.700 0.302 0.000 2.576 20 S HA 0.030 4.500 4.470 0.000 0.000 0.272 20 S C 0.863 175.560 174.600 0.162 0.000 1.352 20 S CA -0.242 58.081 58.200 0.206 0.000 1.021 20 S CB 0.549 63.859 63.200 0.183 0.000 0.887 20 S HN 0.742 nan 8.310 nan 0.000 0.542 21 S N 0.743 116.472 115.700 0.049 0.000 2.595 21 S HA -0.033 4.437 4.470 0.000 0.000 0.235 21 S C 0.831 175.389 174.600 -0.071 0.000 0.974 21 S CA 0.470 58.675 58.200 0.008 0.000 0.942 21 S CB -0.486 62.711 63.200 -0.006 0.000 0.766 21 S HN 0.701 nan 8.310 nan 0.000 0.536 22 D N 0.501 120.783 120.400 -0.196 0.000 2.312 22 D HA 0.048 4.688 4.640 0.000 0.000 0.211 22 D C -0.220 175.786 176.300 -0.491 0.000 0.964 22 D CA 0.645 54.398 54.000 -0.411 0.000 0.877 22 D CB 0.042 40.456 40.800 -0.643 0.000 0.924 22 D HN 0.328 nan 8.370 nan 0.000 0.515 23 F N 0.953 120.898 119.950 -0.008 0.000 2.436 23 F HA 0.211 4.738 4.527 -0.000 0.000 0.340 23 F C 0.885 176.697 175.800 0.020 0.000 1.113 23 F CA -1.151 56.855 58.000 0.010 0.000 1.022 23 F CB 1.491 40.519 39.000 0.046 0.000 1.128 23 F HN -0.264 nan 8.300 nan 0.000 0.466 24 D N 0.343 120.870 120.400 0.212 0.000 2.513 24 D HA 0.486 5.126 4.640 0.000 0.000 0.222 24 D C -0.223 176.156 176.300 0.131 0.000 1.210 24 D CA -0.065 54.009 54.000 0.123 0.000 0.825 24 D CB 0.315 41.150 40.800 0.059 0.000 1.037 24 D HN 0.461 nan 8.370 nan 0.000 0.506 25 A N -0.708 122.240 122.820 0.213 0.000 2.609 25 A HA 0.659 4.979 4.320 0.000 0.000 0.291 25 A C -1.315 176.396 177.584 0.211 0.000 1.096 25 A CA -0.790 51.370 52.037 0.206 0.000 0.684 25 A CB 1.316 20.509 19.000 0.321 0.000 1.282 25 A HN 0.236 nan 8.150 nan 0.000 0.412 26 c N 0.232 118.918 118.600 0.144 0.000 2.411 26 c HA 0.802 5.372 4.570 0.000 0.000 0.330 26 c C -0.388 173.741 174.090 0.066 0.000 1.224 26 c CA -0.407 55.985 56.329 0.104 0.000 1.770 26 c CB 0.680 43.232 42.510 0.070 0.000 2.297 26 c HN 0.862 nan 8.230 nan 0.000 0.507 27 L N 4.223 125.443 121.223 -0.006 0.000 2.365 27 L HA 0.783 5.123 4.340 0.000 0.000 0.273 27 L C -0.967 175.847 176.870 -0.092 0.000 1.000 27 L CA -0.252 54.479 54.840 -0.181 0.000 0.819 27 L CB 1.169 42.815 42.059 -0.688 0.000 1.284 27 L HN 0.695 nan 8.230 nan 0.000 0.418 28 I N 3.877 124.427 120.570 -0.034 0.000 2.499 28 I HA 0.530 4.700 4.170 0.000 0.000 0.288 28 I C -1.344 174.784 176.117 0.019 0.000 1.048 28 I CA 0.076 61.383 61.300 0.011 0.000 1.062 28 I CB 1.941 39.964 38.000 0.038 0.000 1.238 28 I HN 0.700 nan 8.210 nan 0.000 0.426 29 T N 7.600 122.177 114.554 0.038 0.000 2.861 29 T HA 0.477 4.827 4.350 0.000 0.000 0.287 29 T C -0.631 174.151 174.700 0.136 0.000 1.003 29 T CA -0.697 61.447 62.100 0.074 0.000 0.977 29 T CB 1.863 70.725 68.868 -0.009 0.000 0.996 29 T HN 0.446 nan 8.240 nan 0.000 0.448 30 K N 1.670 122.137 120.400 0.112 0.000 2.323 30 K HA 0.723 5.043 4.320 0.000 0.000 0.259 30 K C -0.862 175.809 176.600 0.118 0.000 0.947 30 K CA -0.832 55.515 56.287 0.100 0.000 0.819 30 K CB 1.996 34.526 32.500 0.051 0.000 1.109 30 K HN 0.616 nan 8.250 nan 0.000 0.429 31 A N 2.927 125.825 122.820 0.130 0.000 3.082 31 A HA 0.593 4.913 4.320 0.000 0.000 0.328 31 A C 0.533 178.164 177.584 0.078 0.000 1.089 31 A CA 0.041 52.147 52.037 0.116 0.000 0.802 31 A CB 0.002 19.097 19.000 0.159 0.000 1.138 31 A HN 0.920 nan 8.150 nan 0.000 0.474 32 G N 0.625 109.456 108.800 0.052 0.000 2.565 32 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 32 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 32 G C 1.013 175.922 174.900 0.016 0.000 1.165 32 G CA 0.540 45.658 45.100 0.030 0.000 0.977 32 G HN 0.949 nan 8.290 nan 0.000 0.546 33 L N 1.950 123.176 121.223 0.006 0.000 2.291 33 L HA 0.086 4.426 4.340 0.000 0.000 0.214 33 L C 1.142 177.990 176.870 -0.038 0.000 1.120 33 L CA 0.787 55.619 54.840 -0.015 0.000 0.799 33 L CB -0.294 41.756 42.059 -0.016 0.000 0.925 33 L HN 0.402 nan 8.230 nan 0.000 0.446 34 Q N 1.186 120.972 119.800 -0.025 0.000 2.314 34 Q HA 0.318 4.658 4.340 0.000 0.000 0.257 34 Q C -0.625 175.318 176.000 -0.096 0.000 0.975 34 Q CA 0.034 55.780 55.803 -0.094 0.000 0.933 34 Q CB 1.780 30.518 28.738 0.001 0.000 1.195 34 Q HN -0.054 nan 8.270 nan 0.000 0.426 35 V N 4.109 123.888 119.914 -0.225 0.000 2.487 35 V HA 0.409 4.529 4.120 0.000 0.000 0.298 35 V C -0.953 174.980 176.094 -0.269 0.000 1.028 35 V CA -0.854 61.371 62.300 -0.125 0.000 0.860 35 V CB 0.965 32.745 31.823 -0.072 0.000 0.991 35 V HN 0.568 nan 8.190 nan 0.000 0.427 36 Y N 2.579 122.857 120.300 -0.037 0.000 2.409 36 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 36 Y C 0.157 176.025 175.900 -0.054 0.000 1.033 36 Y CA -0.992 57.079 58.100 -0.049 0.000 1.094 36 Y CB 1.813 40.224 38.460 -0.082 0.000 1.210 36 Y HN 0.652 nan 8.280 nan 0.000 0.456 37 N N 2.880 121.644 118.700 0.106 0.000 2.480 37 N HA 0.445 5.185 4.740 0.000 0.000 0.289 37 N C -1.517 174.040 175.510 0.079 0.000 1.073 37 N CA -0.969 52.132 53.050 0.085 0.000 0.885 37 N CB 1.598 40.152 38.487 0.112 0.000 1.421 37 N HN 0.306 nan 8.380 nan 0.000 0.503 38 K N 0.806 121.229 120.400 0.039 0.000 2.477 38 K HA 0.507 4.827 4.320 0.000 0.000 0.255 38 K C -0.891 175.721 176.600 0.019 0.000 0.952 38 K CA -0.565 55.749 56.287 0.044 0.000 0.826 38 K CB 1.866 34.439 32.500 0.121 0.000 1.331 38 K HN 0.453 nan 8.250 nan 0.000 0.437 39 c N 1.685 120.200 118.600 -0.141 0.000 2.637 39 c HA 0.350 4.920 4.570 0.000 0.000 0.418 39 c C 0.204 174.167 174.090 -0.211 0.000 1.319 39 c CA -0.409 55.718 56.329 -0.338 0.000 1.949 39 c CB -0.677 41.305 42.510 -0.879 0.000 2.639 39 c HN 0.654 nan 8.230 nan 0.000 0.594 40 W N 1.457 122.680 121.300 -0.128 0.000 3.032 40 W HA 0.423 5.083 4.660 -0.000 0.000 0.341 40 W C -1.109 175.634 176.519 0.372 0.000 1.202 40 W CA -0.852 56.589 57.345 0.160 0.000 1.132 40 W CB 1.588 31.098 29.460 0.083 0.000 1.465 40 W HN 0.542 nan 8.180 nan 0.000 0.576 41 K N 2.463 122.841 120.400 -0.038 0.000 2.206 41 K HA 0.168 4.488 4.320 0.000 0.000 0.264 41 K C 0.418 177.015 176.600 -0.006 0.000 0.967 41 K CA -0.696 55.548 56.287 -0.071 0.000 0.844 41 K CB 2.055 34.335 32.500 -0.367 0.000 1.099 41 K HN 0.298 nan 8.250 nan 0.000 0.441 42 F N 3.614 123.549 119.950 -0.025 0.000 2.202 42 F HA -0.186 4.341 4.527 0.001 0.000 0.301 42 F C 2.012 177.792 175.800 -0.033 0.000 1.082 42 F CA 1.836 59.850 58.000 0.024 0.000 1.313 42 F CB 0.050 39.054 39.000 0.008 0.000 1.024 42 F HN 0.709 nan 8.300 nan 0.000 0.495 43 E N -1.338 118.745 120.200 -0.196 0.000 2.267 43 E HA -0.263 4.088 4.350 0.000 0.000 0.197 43 E C 0.921 177.367 176.600 -0.257 0.000 0.998 43 E CA 1.954 58.178 56.400 -0.292 0.000 0.830 43 E CB -0.969 28.529 29.700 -0.336 0.000 0.751 43 E HN 0.644 nan 8.360 nan 0.000 0.491 44 H N -0.797 118.161 119.070 -0.186 0.000 2.505 44 H HA 0.258 4.814 4.556 0.000 0.000 0.289 44 H C -0.255 175.122 175.328 0.081 0.000 1.052 44 H CA -0.882 55.090 56.048 -0.127 0.000 1.156 44 H CB 0.342 29.882 29.762 -0.370 0.000 1.507 44 H HN 0.141 nan 8.280 nan 0.000 0.548 45 c N 3.130 121.731 118.600 0.001 0.000 2.700 45 c HA 0.184 4.754 4.570 0.000 0.000 0.529 45 c C 0.227 174.206 174.090 -0.184 0.000 1.093 45 c CA -0.641 55.642 56.329 -0.076 0.000 1.320 45 c CB -2.593 39.829 42.510 -0.147 0.000 1.478 45 c HN 0.703 nan 8.230 nan 0.000 0.598 46 N N -1.873 116.655 118.700 -0.287 0.000 2.710 46 N HA 0.413 5.153 4.740 0.000 0.000 0.257 46 N C 0.028 175.332 175.510 -0.344 0.000 1.327 46 N CA -0.860 52.058 53.050 -0.220 0.000 0.861 46 N CB 0.398 38.853 38.487 -0.053 0.000 1.532 46 N HN -0.113 nan 8.380 nan 0.000 0.499 47 F N 0.459 120.356 119.950 -0.089 0.000 2.120 47 F HA -0.140 4.387 4.527 0.000 0.000 0.300 47 F C 2.371 178.120 175.800 -0.085 0.000 1.095 47 F CA 1.515 59.471 58.000 -0.074 0.000 1.249 47 F CB -0.398 38.636 39.000 0.057 0.000 0.995 47 F HN 0.758 nan 8.300 nan 0.000 0.480 48 N N 0.388 119.166 118.700 0.130 0.000 2.069 48 N HA -0.196 4.544 4.740 0.000 0.000 0.191 48 N C 1.368 176.881 175.510 0.005 0.000 1.031 48 N CA 1.985 55.070 53.050 0.058 0.000 0.852 48 N CB -0.225 38.285 38.487 0.038 0.000 1.018 48 N HN 0.196 nan 8.380 nan 0.000 0.423 49 D N 0.201 120.589 120.400 -0.020 0.000 2.183 49 D HA -0.046 4.594 4.640 0.000 0.000 0.203 49 D C 2.131 178.445 176.300 0.023 0.000 0.969 49 D CA 0.428 54.398 54.000 -0.050 0.000 0.842 49 D CB -0.152 40.621 40.800 -0.045 0.000 0.957 49 D HN 0.125 nan 8.370 nan 0.000 0.484 50 V N 1.421 121.319 119.914 -0.026 0.000 2.283 50 V HA -0.222 3.898 4.120 0.000 0.000 0.243 50 V C 2.816 178.862 176.094 -0.080 0.000 1.039 50 V CA 2.228 64.472 62.300 -0.094 0.000 1.016 50 V CB -1.056 30.487 31.823 -0.467 0.000 0.650 50 V HN 0.353 nan 8.190 nan 0.000 0.449 51 T N -0.568 113.968 114.554 -0.029 0.000 2.684 51 T HA -0.269 4.081 4.350 0.000 0.000 0.267 51 T C 1.943 176.629 174.700 -0.024 0.000 1.036 51 T CA 2.442 64.539 62.100 -0.005 0.000 1.148 51 T CB -1.101 67.801 68.868 0.056 0.000 0.863 51 T HN 0.633 nan 8.240 nan 0.000 0.436 52 T N 0.468 115.012 114.554 -0.017 0.000 2.777 52 T HA -0.029 4.321 4.350 0.000 0.000 0.266 52 T C 2.191 176.874 174.700 -0.028 0.000 1.040 52 T CA 0.856 62.941 62.100 -0.025 0.000 1.141 52 T CB -0.431 68.417 68.868 -0.034 0.000 0.868 52 T HN 0.440 nan 8.240 nan 0.000 0.444 53 R N 0.582 121.073 120.500 -0.015 0.000 2.115 53 R HA 0.279 4.619 4.340 0.000 0.000 0.226 53 R C 2.255 178.561 176.300 0.010 0.000 1.100 53 R CA 0.827 56.939 56.100 0.020 0.000 0.980 53 R CB -0.307 30.057 30.300 0.106 0.000 0.875 53 R HN 0.401 nan 8.270 nan 0.000 0.445 54 L N -0.231 120.944 121.223 -0.081 0.000 2.567 54 L HA 0.183 4.523 4.340 0.000 0.000 0.225 54 L C 0.322 177.108 176.870 -0.139 0.000 1.119 54 L CA -0.059 54.635 54.840 -0.244 0.000 0.871 54 L CB 0.049 41.745 42.059 -0.605 0.000 1.036 54 L HN 0.112 nan 8.230 nan 0.000 0.459 55 R N 1.320 121.782 120.500 -0.064 0.000 3.333 55 R HA -0.142 4.198 4.340 0.000 0.000 0.256 55 R C -0.592 175.701 176.300 -0.011 0.000 1.010 55 R CA 0.476 56.564 56.100 -0.020 0.000 0.680 55 R CB -1.235 29.071 30.300 0.009 0.000 1.102 55 R HN 0.339 nan 8.270 nan 0.000 0.440 56 E N -0.658 119.521 120.200 -0.035 0.000 2.288 56 E HA 0.188 4.538 4.350 0.000 0.000 0.268 56 E C 0.250 176.857 176.600 0.011 0.000 0.885 56 E CA -0.720 55.680 56.400 -0.001 0.000 0.767 56 E CB 1.687 31.376 29.700 -0.018 0.000 1.220 56 E HN 0.041 nan 8.360 nan 0.000 0.427 57 N N 1.233 119.947 118.700 0.024 0.000 2.429 57 N HA -0.054 4.686 4.740 0.000 0.000 0.220 57 N C -0.267 175.256 175.510 0.022 0.000 1.024 57 N CA 0.663 53.722 53.050 0.015 0.000 1.105 57 N CB 0.296 38.785 38.487 0.005 0.000 1.376 57 N HN 0.326 nan 8.380 nan 0.000 0.565 58 E N 0.790 121.003 120.200 0.022 0.000 2.290 58 E HA 0.298 4.648 4.350 0.000 0.000 0.277 58 E C -0.439 176.210 176.600 0.081 0.000 1.035 58 E CA -0.074 56.343 56.400 0.028 0.000 0.873 58 E CB 0.649 30.359 29.700 0.016 0.000 1.029 58 E HN 0.432 nan 8.360 nan 0.000 0.419 59 L N -0.271 121.037 121.223 0.142 0.000 2.940 59 L HA 0.593 4.933 4.340 0.000 0.000 0.270 59 L C -0.575 176.473 176.870 0.298 0.000 1.030 59 L CA -0.963 53.992 54.840 0.193 0.000 0.928 59 L CB 1.605 43.774 42.059 0.183 0.000 1.506 59 L HN 0.334 nan 8.230 nan 0.000 0.405 60 T N -1.386 113.302 114.554 0.223 0.000 2.893 60 T HA 0.860 5.210 4.350 0.000 0.000 0.291 60 T C -0.988 173.795 174.700 0.139 0.000 1.028 60 T CA -0.455 61.760 62.100 0.191 0.000 0.995 60 T CB 1.638 70.559 68.868 0.088 0.000 1.051 60 T HN 1.319 nan 8.240 nan 0.000 0.470 61 Y N -0.159 120.098 120.300 -0.072 0.000 2.581 61 Y HA 0.806 5.356 4.550 -0.000 0.000 0.345 61 Y C -1.865 174.008 175.900 -0.046 0.000 1.036 61 Y CA -2.072 55.955 58.100 -0.122 0.000 1.042 61 Y CB 1.707 40.008 38.460 -0.265 0.000 1.289 61 Y HN 0.929 nan 8.280 nan 0.000 0.471 62 Y N 1.474 121.715 120.300 -0.099 0.000 2.396 62 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 62 Y C -1.546 174.351 175.900 -0.004 0.000 1.034 62 Y CA -1.143 56.873 58.100 -0.139 0.000 1.057 62 Y CB 1.565 39.923 38.460 -0.170 0.000 1.220 62 Y HN 1.118 nan 8.280 nan 0.000 0.440 63 c N 4.975 123.274 118.600 -0.501 0.000 2.493 63 c HA 0.883 5.453 4.570 0.000 0.000 0.326 63 c C -0.573 173.203 174.090 -0.523 0.000 1.200 63 c CA -0.632 55.532 56.329 -0.275 0.000 1.739 63 c CB -0.180 42.368 42.510 0.063 0.000 2.300 63 c HN 1.010 nan 8.230 nan 0.000 0.500 64 c N 1.425 119.894 118.600 -0.219 0.000 3.311 64 c HA 0.657 5.227 4.570 0.000 0.000 0.325 64 c C -0.560 173.513 174.090 -0.029 0.000 1.352 64 c CA -0.924 55.310 56.329 -0.159 0.000 1.308 64 c CB 1.185 43.646 42.510 -0.083 0.000 1.619 64 c HN 0.943 nan 8.230 nan 0.000 0.469 65 K N 0.259 120.637 120.400 -0.037 0.000 2.758 65 K HA 0.302 4.622 4.320 0.000 0.000 0.208 65 K C -0.468 176.128 176.600 -0.006 0.000 1.091 65 K CA -0.027 56.240 56.287 -0.033 0.000 1.059 65 K CB 0.482 32.917 32.500 -0.108 0.000 0.801 65 K HN 0.557 nan 8.250 nan 0.000 0.470 66 K N 0.925 121.340 120.400 0.025 0.000 2.318 66 K HA 0.233 4.553 4.320 0.000 0.000 0.249 66 K C -1.085 175.537 176.600 0.037 0.000 0.942 66 K CA -1.036 55.271 56.287 0.034 0.000 0.808 66 K CB 1.493 34.027 32.500 0.057 0.000 1.189 66 K HN -0.054 nan 8.250 nan 0.000 0.428 67 D N 2.566 122.975 120.400 0.016 0.000 2.586 67 D HA -0.057 4.583 4.640 0.000 0.000 0.234 67 D C 0.683 176.969 176.300 -0.022 0.000 1.132 67 D CA 0.834 54.826 54.000 -0.015 0.000 0.860 67 D CB 0.229 41.016 40.800 -0.022 0.000 1.159 67 D HN 0.534 nan 8.370 nan 0.000 0.490 68 L N 1.233 122.390 121.223 -0.109 0.000 3.843 68 L HA -0.349 3.991 4.340 0.000 0.000 0.411 68 L C 1.732 178.681 176.870 0.132 0.000 1.205 68 L CA 0.216 54.922 54.840 -0.224 0.000 0.945 68 L CB -2.145 39.717 42.059 -0.329 0.000 1.929 68 L HN 0.657 nan 8.230 nan 0.000 0.934 69 c N -2.077 116.626 118.600 0.171 0.000 2.481 69 c HA 0.086 4.656 4.570 0.000 0.000 0.275 69 c C 1.837 176.059 174.090 0.220 0.000 1.419 69 c CA 0.382 56.885 56.329 0.291 0.000 1.773 69 c CB -0.997 41.637 42.510 0.208 0.000 1.862 69 c HN 0.799 nan 8.230 nan 0.000 0.530 70 N N 2.263 121.102 118.700 0.231 0.000 2.843 70 N HA 0.117 4.857 4.740 0.000 0.000 0.284 70 N C -0.327 175.343 175.510 0.266 0.000 1.274 70 N CA -0.629 52.530 53.050 0.181 0.000 1.045 70 N CB -0.966 37.618 38.487 0.161 0.000 1.370 70 N HN 0.716 nan 8.380 nan 0.000 0.525 71 F N -0.801 119.300 119.950 0.252 0.000 2.382 71 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 71 F C 1.169 176.978 175.800 0.015 0.000 1.121 71 F CA -1.173 56.894 58.000 0.112 0.000 1.183 71 F CB 0.277 39.338 39.000 0.102 0.000 1.207 71 F HN -0.261 nan 8.300 nan 0.000 0.555 72 N N 1.064 119.837 118.700 0.121 0.000 2.205 72 N HA -0.151 4.589 4.740 0.000 0.000 0.186 72 N C 1.089 176.605 175.510 0.009 0.000 1.015 72 N CA 1.523 54.586 53.050 0.022 0.000 0.862 72 N CB -0.426 38.066 38.487 0.009 0.000 0.986 72 N HN 0.732 nan 8.380 nan 0.000 0.429 73 E N 0.521 120.824 120.200 0.173 0.000 2.516 73 E HA -0.012 4.338 4.350 0.000 0.000 0.199 73 E C 1.419 177.999 176.600 -0.034 0.000 1.069 73 E CA 0.185 56.671 56.400 0.142 0.000 0.876 73 E CB -0.046 29.815 29.700 0.269 0.000 0.843 73 E HN 0.311 nan 8.360 nan 0.000 0.530 74 Q N -0.361 119.207 119.800 -0.387 0.000 2.291 74 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 74 Q C 0.251 176.003 176.000 -0.413 0.000 0.970 74 Q CA 0.767 56.178 55.803 -0.653 0.000 0.876 74 Q CB 0.258 28.347 28.738 -1.082 0.000 0.935 74 Q HN 0.333 nan 8.270 nan 0.000 0.455 75 L N 0.835 121.921 121.223 -0.228 0.000 2.346 75 L HA 0.334 4.674 4.340 0.000 0.000 0.274 75 L C 0.025 176.853 176.870 -0.071 0.000 1.007 75 L CA -0.651 54.110 54.840 -0.132 0.000 0.818 75 L CB 2.032 44.042 42.059 -0.081 0.000 1.284 75 L HN -0.099 nan 8.230 nan 0.000 0.424 76 E N 1.263 121.433 120.200 -0.051 0.000 2.349 76 E HA 0.128 4.478 4.350 0.000 0.000 0.265 76 E C -0.565 176.027 176.600 -0.013 0.000 1.064 76 E CA -0.577 55.806 56.400 -0.027 0.000 0.886 76 E CB 1.072 30.759 29.700 -0.022 0.000 1.036 76 E HN 0.363 nan 8.360 nan 0.000 0.413 77 N N 0.000 118.696 118.700 -0.007 0.000 1.763 77 N HA 0.000 4.740 4.740 0.000 0.000 0.220 77 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 77 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 77 N HN 0.000 nan 8.380 nan 0.000 0.667