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 1en2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGGT cPALWccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGSK cQYRc 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.195 176.300 -0.174 0.000 0.893 2 R CA 0.000 55.877 56.100 -0.372 0.000 0.921 2 R CB 0.000 30.020 30.300 -0.466 0.000 0.687 3 c N -1.701 116.783 118.600 -0.193 0.000 3.312 3 c HA 0.888 5.456 4.570 -0.004 0.000 0.332 3 c C 0.767 174.797 174.090 -0.100 0.000 1.340 3 c CA 0.224 56.496 56.329 -0.095 0.000 1.265 3 c CB 1.062 43.562 42.510 -0.017 0.000 1.563 3 c HN 1.364 nan 8.230 nan 0.000 0.471 4 G N 1.703 110.462 108.800 -0.068 0.000 2.601 4 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.252 4 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.252 4 G C 0.962 175.818 174.900 -0.074 0.000 1.294 4 G CA 1.027 46.089 45.100 -0.062 0.000 0.912 4 G HN 2.601 nan 8.290 nan 0.000 0.574 5 S N -1.331 114.327 115.700 -0.071 0.000 2.402 5 S HA -0.052 4.416 4.470 -0.004 0.000 0.229 5 S C 1.809 176.365 174.600 -0.074 0.000 1.021 5 S CA 2.086 60.245 58.200 -0.068 0.000 0.974 5 S CB 0.008 63.169 63.200 -0.065 0.000 0.800 5 S HN 0.655 nan 8.310 nan 0.000 0.484 6 Q N 0.528 120.275 119.800 -0.088 0.000 2.408 6 Q HA 0.265 4.603 4.340 -0.004 0.000 0.205 6 Q C 1.314 177.231 176.000 -0.138 0.000 0.919 6 Q CA 0.790 56.541 55.803 -0.088 0.000 0.932 6 Q CB 0.451 29.152 28.738 -0.062 0.000 1.058 6 Q HN 0.708 nan 8.270 nan 0.000 0.517 7 G N -1.044 107.653 108.800 -0.171 0.000 3.993 7 G HA2 0.409 4.367 3.960 -0.004 0.000 0.294 7 G HA3 0.409 4.367 3.960 -0.004 0.000 0.294 7 G C 0.711 175.513 174.900 -0.164 0.000 1.043 7 G CA 0.151 45.108 45.100 -0.238 0.000 0.839 7 G HN 0.298 nan 8.290 nan 0.000 0.516 8 G N -0.980 107.754 108.800 -0.110 0.000 2.195 8 G HA2 0.210 4.168 3.960 -0.004 0.000 0.224 8 G HA3 0.210 4.168 3.960 -0.004 0.000 0.224 8 G C 1.216 176.077 174.900 -0.065 0.000 0.990 8 G CA 0.897 45.949 45.100 -0.080 0.000 0.639 8 G HN 1.937 nan 8.290 nan 0.000 0.514 9 G N -1.035 107.724 108.800 -0.068 0.000 2.175 9 G HA2 0.233 4.190 3.960 -0.004 0.000 0.244 9 G HA3 0.233 4.190 3.960 -0.004 0.000 0.244 9 G C 1.439 176.310 174.900 -0.049 0.000 0.982 9 G CA 0.970 46.038 45.100 -0.054 0.000 0.641 9 G HN 2.081 nan 8.290 nan 0.000 0.527 10 G N -0.658 108.111 108.800 -0.052 0.000 2.634 10 G HA2 0.536 4.494 3.960 -0.004 0.000 0.255 10 G HA3 0.536 4.494 3.960 -0.004 0.000 0.255 10 G C 0.016 174.895 174.900 -0.035 0.000 1.205 10 G CA 0.747 45.822 45.100 -0.042 0.000 0.884 10 G HN 0.559 nan 8.290 nan 0.000 0.549 11 T N -0.180 114.356 114.554 -0.031 0.000 2.859 11 T HA 0.323 4.671 4.350 -0.004 0.000 0.281 11 T C 0.231 174.925 174.700 -0.011 0.000 1.005 11 T CA -0.327 61.756 62.100 -0.030 0.000 1.025 11 T CB 1.024 69.860 68.868 -0.053 0.000 0.977 11 T HN 0.606 nan 8.240 nan 0.000 0.458 12 c N 4.569 123.179 118.600 0.016 0.000 2.689 12 c HA 0.265 4.833 4.570 -0.004 0.000 0.409 12 c C -1.879 172.237 174.090 0.043 0.000 1.293 12 c CA -1.090 55.277 56.329 0.064 0.000 2.136 12 c CB -0.515 42.083 42.510 0.146 0.000 2.719 12 c HN 0.631 nan 8.230 nan 0.000 0.644 13 P HA 0.214 nan 4.420 nan 0.000 0.265 13 P C 0.281 177.612 177.300 0.051 0.000 1.193 13 P CA 1.490 64.627 63.100 0.063 0.000 0.765 13 P CB 0.353 32.115 31.700 0.103 0.000 0.823 14 A N 3.283 126.068 122.820 -0.058 0.000 2.899 14 A HA -0.225 4.093 4.320 -0.004 0.000 0.257 14 A C 0.889 178.225 177.584 -0.414 0.000 1.335 14 A CA 0.837 52.749 52.037 -0.208 0.000 0.924 14 A CB -2.565 16.290 19.000 -0.242 0.000 1.105 14 A HN 0.640 nan 8.150 nan 0.000 0.765 15 L N -4.677 116.367 121.223 -0.298 0.000 3.737 15 L HA -0.274 4.064 4.340 -0.004 0.000 0.418 15 L C 0.795 177.529 176.870 -0.227 0.000 1.216 15 L CA 1.074 55.709 54.840 -0.342 0.000 0.915 15 L CB -2.099 39.530 42.059 -0.717 0.000 1.834 15 L HN 0.676 nan 8.230 nan 0.000 0.943 16 W N -0.741 120.547 121.300 -0.019 0.000 1.992 16 W HA 0.276 4.935 4.660 -0.002 0.000 0.360 16 W C 1.202 177.711 176.519 -0.017 0.000 1.369 16 W CA -0.847 56.498 57.345 -0.001 0.000 1.403 16 W CB 0.316 29.764 29.460 -0.020 0.000 1.215 16 W HN 0.085 nan 8.180 nan 0.000 0.643 17 c N 1.620 120.459 118.600 0.398 0.000 2.644 17 c HA 0.184 4.752 4.570 -0.004 0.000 0.417 17 c C 0.489 174.679 174.090 0.167 0.000 1.304 17 c CA -1.143 55.291 56.329 0.175 0.000 2.035 17 c CB -0.649 41.894 42.510 0.054 0.000 2.673 17 c HN 0.547 nan 8.230 nan 0.000 0.602 18 c N 4.993 123.667 118.600 0.125 0.000 2.273 18 c HA 0.602 5.170 4.570 -0.004 0.000 0.328 18 c C 0.907 175.073 174.090 0.128 0.000 1.275 18 c CA -0.252 56.160 56.329 0.138 0.000 1.704 18 c CB -0.897 41.651 42.510 0.063 0.000 2.326 18 c HN 1.096 nan 8.230 nan 0.000 0.517 19 S N 5.155 120.989 115.700 0.223 0.000 2.624 19 S HA 0.250 4.718 4.470 -0.004 0.000 0.263 19 S C 1.246 175.836 174.600 -0.018 0.000 1.287 19 S CA -0.132 58.142 58.200 0.124 0.000 0.990 19 S CB 0.427 63.790 63.200 0.271 0.000 0.950 19 S HN 0.989 nan 8.310 nan 0.000 0.561 20 I N -2.524 117.880 120.570 -0.277 0.000 2.916 20 I HA 0.043 4.210 4.170 -0.004 0.000 0.267 20 I C 1.020 176.885 176.117 -0.419 0.000 1.263 20 I CA 0.586 61.625 61.300 -0.435 0.000 1.471 20 I CB -0.406 37.193 38.000 -0.670 0.000 1.089 20 I HN 0.551 nan 8.210 nan 0.000 0.468 21 W N 2.336 123.655 121.300 0.031 0.000 3.256 21 W HA 0.369 5.029 4.660 0.000 0.000 0.269 21 W C 1.479 178.011 176.519 0.021 0.000 1.310 21 W CA 0.546 57.941 57.345 0.083 0.000 1.673 21 W CB -0.252 29.317 29.460 0.182 0.000 1.115 21 W HN 0.490 nan 8.180 nan 0.000 0.686 22 G N 0.143 109.001 108.800 0.097 0.000 2.165 22 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.226 22 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.226 22 G C -0.762 173.938 174.900 -0.332 0.000 1.035 22 G CA -0.506 44.504 45.100 -0.150 0.000 0.744 22 G HN 0.206 nan 8.290 nan 0.000 0.501 23 W N -1.279 120.143 121.300 0.204 0.000 2.950 23 W HA 0.656 5.315 4.660 -0.002 0.000 0.340 23 W C 0.396 177.086 176.519 0.285 0.000 1.139 23 W CA -1.203 56.282 57.345 0.233 0.000 1.188 23 W CB 1.327 30.963 29.460 0.293 0.000 1.426 23 W HN 0.266 nan 8.180 nan 0.000 0.531 24 c N 2.139 120.988 118.600 0.415 0.000 2.365 24 c HA 0.982 5.550 4.570 -0.004 0.000 0.351 24 c C 0.767 174.674 174.090 -0.305 0.000 1.240 24 c CA 0.003 56.422 56.329 0.151 0.000 2.062 24 c CB 0.060 42.647 42.510 0.128 0.000 2.387 24 c HN 0.820 nan 8.230 nan 0.000 0.537 25 G N 1.732 110.173 108.800 -0.598 0.000 2.488 25 G HA2 0.527 4.485 3.960 -0.004 0.000 0.301 25 G HA3 0.527 4.485 3.960 -0.004 0.000 0.301 25 G C -1.108 173.289 174.900 -0.839 0.000 1.339 25 G CA -0.169 44.189 45.100 -1.237 0.000 0.803 25 G HN 0.546 nan 8.290 nan 0.000 0.482 26 D N -1.570 118.316 120.400 -0.856 0.000 2.540 26 D HA 0.263 4.901 4.640 -0.004 0.000 0.229 26 D C 0.932 177.124 176.300 -0.179 0.000 1.250 26 D CA 0.563 54.113 54.000 -0.751 0.000 0.817 26 D CB 0.344 40.233 40.800 -1.519 0.000 1.060 26 D HN 0.585 nan 8.370 nan 0.000 0.508 27 S N -1.199 114.469 115.700 -0.052 0.000 2.766 27 S HA 0.356 4.824 4.470 -0.004 0.000 0.307 27 S C 1.071 175.689 174.600 0.030 0.000 1.121 27 S CA -0.680 57.611 58.200 0.152 0.000 0.980 27 S CB 2.413 65.710 63.200 0.161 0.000 1.159 27 S HN -0.142 nan 8.310 nan 0.000 0.546 28 E N 1.148 121.428 120.200 0.133 0.000 2.086 28 E HA -0.126 4.222 4.350 -0.004 0.000 0.200 28 E C -0.874 175.692 176.600 -0.058 0.000 1.012 28 E CA 2.042 58.458 56.400 0.026 0.000 0.812 28 E CB -1.779 28.051 29.700 0.215 0.000 0.743 28 E HN 0.497 nan 8.360 nan 0.000 0.453 29 P HA -0.127 nan 4.420 nan 0.000 0.219 29 P C 0.767 177.981 177.300 -0.144 0.000 1.146 29 P CA 1.316 64.366 63.100 -0.084 0.000 0.808 29 P CB -0.246 31.321 31.700 -0.223 0.000 0.779 30 Y N -2.497 117.768 120.300 -0.058 0.000 2.436 30 Y HA 0.035 4.580 4.550 -0.009 0.000 0.288 30 Y C 2.268 178.035 175.900 -0.222 0.000 1.112 30 Y CA 0.636 58.694 58.100 -0.071 0.000 1.220 30 Y CB -0.732 37.676 38.460 -0.087 0.000 1.073 30 Y HN -0.046 nan 8.280 nan 0.000 0.552 31 c N -1.047 117.345 118.600 -0.346 0.000 3.188 31 c HA 0.474 5.042 4.570 -0.004 0.000 0.315 31 c C 2.014 175.712 174.090 -0.653 0.000 1.285 31 c CA 0.202 56.076 56.329 -0.758 0.000 1.729 31 c CB -0.726 40.638 42.510 -1.910 0.000 2.257 31 c HN 0.589 nan 8.230 nan 0.000 0.645 32 G N 0.995 109.556 108.800 -0.399 0.000 3.286 32 G HA2 0.186 4.144 3.960 -0.004 0.000 0.173 32 G HA3 0.186 4.144 3.960 -0.004 0.000 0.173 32 G C 1.076 175.971 174.900 -0.009 0.000 1.704 32 G CA -0.284 44.784 45.100 -0.054 0.000 1.041 32 G HN 0.372 nan 8.290 nan 0.000 0.561 33 R N -0.100 120.418 120.500 0.030 0.000 2.120 33 R HA -0.046 4.292 4.340 -0.004 0.000 0.234 33 R C 1.760 178.038 176.300 -0.036 0.000 1.123 33 R CA 1.702 57.810 56.100 0.014 0.000 0.975 33 R CB -0.662 29.658 30.300 0.034 0.000 0.866 33 R HN 0.445 nan 8.270 nan 0.000 0.446 34 T N -2.335 112.188 114.554 -0.053 0.000 3.264 34 T HA 0.224 4.572 4.350 -0.004 0.000 0.257 34 T C 0.283 174.883 174.700 -0.167 0.000 0.976 34 T CA -0.656 61.355 62.100 -0.149 0.000 0.908 34 T CB -0.329 68.467 68.868 -0.120 0.000 1.082 34 T HN 0.180 nan 8.240 nan 0.000 0.567 35 c N 1.298 119.832 118.600 -0.110 0.000 2.401 35 c HA 0.467 5.034 4.570 -0.004 0.000 0.365 35 c C 1.711 175.749 174.090 -0.086 0.000 1.250 35 c CA -0.329 55.949 56.329 -0.086 0.000 2.131 35 c CB 0.864 43.321 42.510 -0.088 0.000 2.445 35 c HN 0.839 nan 8.230 nan 0.000 0.550 36 E N 2.379 122.537 120.200 -0.069 0.000 2.162 36 E HA 0.114 4.462 4.350 -0.004 0.000 0.193 36 E C 0.062 176.641 176.600 -0.034 0.000 0.953 36 E CA 0.364 56.725 56.400 -0.066 0.000 0.849 36 E CB 0.195 29.849 29.700 -0.075 0.000 0.810 36 E HN 0.766 nan 8.360 nan 0.000 0.470 37 N N -0.351 118.341 118.700 -0.013 0.000 2.396 37 N HA 0.126 4.863 4.740 -0.004 0.000 0.275 37 N C -1.729 173.790 175.510 0.016 0.000 1.218 37 N CA -0.500 52.548 53.050 -0.003 0.000 0.812 37 N CB 1.218 39.699 38.487 -0.010 0.000 1.592 37 N HN -0.130 nan 8.380 nan 0.000 0.480 38 K N 0.142 120.554 120.400 0.020 0.000 3.419 38 K HA -0.140 4.177 4.320 -0.004 0.000 0.272 38 K C -0.814 175.829 176.600 0.071 0.000 0.973 38 K CA 0.393 56.706 56.287 0.043 0.000 0.749 38 K CB -2.622 29.893 32.500 0.026 0.000 1.403 38 K HN 0.577 nan 8.250 nan 0.000 0.456 39 c N -0.332 118.307 118.600 0.064 0.000 2.351 39 c HA 0.382 4.950 4.570 -0.004 0.000 0.359 39 c C 2.161 176.362 174.090 0.184 0.000 1.193 39 c CA -0.972 55.384 56.329 0.045 0.000 2.270 39 c CB 0.345 42.871 42.510 0.027 0.000 2.369 39 c HN 0.649 nan 8.230 nan 0.000 0.553 40 W N 1.566 122.939 121.300 0.121 0.000 2.338 40 W HA -0.130 4.528 4.660 -0.003 0.000 0.304 40 W C 2.527 179.099 176.519 0.088 0.000 1.212 40 W CA 2.036 59.448 57.345 0.113 0.000 1.264 40 W CB -1.511 28.014 29.460 0.109 0.000 1.142 40 W HN 0.836 nan 8.180 nan 0.000 0.512 41 S N -0.668 115.213 115.700 0.302 0.000 2.555 41 S HA 0.046 4.514 4.470 -0.004 0.000 0.230 41 S C 1.831 176.516 174.600 0.142 0.000 0.978 41 S CA 1.017 59.331 58.200 0.190 0.000 0.934 41 S CB -0.633 62.653 63.200 0.143 0.000 0.766 41 S HN 0.146 nan 8.310 nan 0.000 0.533 42 G N 0.635 109.522 108.800 0.145 0.000 2.985 42 G HA2 0.109 4.066 3.960 -0.004 0.000 0.209 42 G HA3 0.109 4.066 3.960 -0.004 0.000 0.209 42 G C 0.180 175.149 174.900 0.114 0.000 1.165 42 G CA -0.475 44.690 45.100 0.108 0.000 0.776 42 G HN 0.634 nan 8.290 nan 0.000 0.541 43 E N 1.037 121.323 120.200 0.143 0.000 2.414 43 E HA 0.123 4.471 4.350 -0.004 0.000 0.263 43 E C 0.294 176.953 176.600 0.098 0.000 1.000 43 E CA -0.441 56.044 56.400 0.141 0.000 0.914 43 E CB 0.482 30.287 29.700 0.174 0.000 0.948 43 E HN 0.195 nan 8.360 nan 0.000 0.444 44 R N 2.429 122.975 120.500 0.077 0.000 2.679 44 R HA 0.016 4.353 4.340 -0.004 0.000 0.268 44 R C 1.250 177.522 176.300 -0.047 0.000 1.044 44 R CA -0.011 56.101 56.100 0.021 0.000 1.105 44 R CB 0.514 30.821 30.300 0.012 0.000 0.989 44 R HN 0.562 nan 8.270 nan 0.000 0.447 45 S N 1.451 117.103 115.700 -0.080 0.000 2.419 45 S HA -0.150 4.318 4.470 -0.004 0.000 0.233 45 S C 1.086 175.460 174.600 -0.378 0.000 1.016 45 S CA 1.724 59.820 58.200 -0.173 0.000 0.974 45 S CB -0.169 62.980 63.200 -0.084 0.000 0.786 45 S HN 0.748 nan 8.310 nan 0.000 0.492 46 D N -0.359 119.909 120.400 -0.220 0.000 2.340 46 D HA -0.069 4.569 4.640 -0.004 0.000 0.220 46 D C 0.223 176.532 176.300 0.015 0.000 1.039 46 D CA 0.244 54.173 54.000 -0.118 0.000 0.866 46 D CB -0.599 40.229 40.800 0.047 0.000 0.913 46 D HN 0.412 nan 8.370 nan 0.000 0.523 47 H N -1.132 118.048 119.070 0.184 0.000 3.211 47 H HA -0.170 4.384 4.556 -0.004 0.000 0.240 47 H C -0.170 175.293 175.328 0.225 0.000 1.148 47 H CA 0.963 57.142 56.048 0.218 0.000 1.160 47 H CB -2.049 27.871 29.762 0.263 0.000 1.232 47 H HN 0.392 nan 8.280 nan 0.000 0.321 48 R N 0.462 121.030 120.500 0.113 0.000 2.641 48 R HA 0.430 4.767 4.340 -0.004 0.000 0.269 48 R C 0.860 177.098 176.300 -0.104 0.000 1.074 48 R CA 0.782 56.748 56.100 -0.223 0.000 1.133 48 R CB 1.010 31.092 30.300 -0.363 0.000 1.029 48 R HN 0.466 nan 8.270 nan 0.000 0.488 49 c N -1.422 117.072 118.600 -0.176 0.000 3.335 49 c HA 0.953 5.520 4.570 -0.004 0.000 0.356 49 c C 0.349 174.387 174.090 -0.085 0.000 1.570 49 c CA -0.036 56.258 56.329 -0.059 0.000 1.271 49 c CB 0.768 43.246 42.510 -0.053 0.000 1.873 49 c HN 1.074 nan 8.230 nan 0.000 0.439 50 G N -0.434 108.402 108.800 0.059 0.000 2.631 50 G HA2 0.414 4.372 3.960 -0.004 0.000 0.504 50 G HA3 0.414 4.372 3.960 -0.004 0.000 0.504 50 G C 0.589 175.534 174.900 0.075 0.000 1.306 50 G CA 0.394 45.542 45.100 0.080 0.000 0.897 50 G HN 2.401 nan 8.290 nan 0.000 0.520 51 A N -0.665 122.181 122.820 0.044 0.000 1.969 51 A HA 0.364 4.681 4.320 -0.004 0.000 0.218 51 A C 2.902 180.479 177.584 -0.010 0.000 1.169 51 A CA 3.159 55.206 52.037 0.017 0.000 0.635 51 A CB -0.833 18.171 19.000 0.008 0.000 0.810 51 A HN 2.452 nan 8.150 nan 0.000 0.445 52 A N -0.259 122.542 122.820 -0.031 0.000 2.067 52 A HA 0.098 4.415 4.320 -0.004 0.000 0.219 52 A C 1.673 179.231 177.584 -0.043 0.000 1.158 52 A CA 1.702 53.714 52.037 -0.042 0.000 0.661 52 A CB -0.648 18.315 19.000 -0.061 0.000 0.801 52 A HN 1.146 nan 8.150 nan 0.000 0.452 53 V N -4.779 115.109 119.914 -0.042 0.000 3.085 53 V HA 0.610 4.727 4.120 -0.004 0.000 0.345 53 V C 0.935 177.021 176.094 -0.014 0.000 1.397 53 V CA 0.164 62.443 62.300 -0.035 0.000 1.165 53 V CB -0.786 31.003 31.823 -0.055 0.000 1.153 53 V HN 1.355 nan 8.190 nan 0.000 0.495 54 G N 1.402 110.196 108.800 -0.009 0.000 2.182 54 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.248 54 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.248 54 G C 0.104 174.999 174.900 -0.008 0.000 1.042 54 G CA 0.045 45.139 45.100 -0.011 0.000 0.775 54 G HN 0.765 nan 8.290 nan 0.000 0.501 55 N N -1.285 117.428 118.700 0.022 0.000 2.688 55 N HA -0.126 4.611 4.740 -0.004 0.000 0.258 55 N C -1.720 173.795 175.510 0.009 0.000 1.016 55 N CA 1.528 54.593 53.050 0.025 0.000 0.747 55 N CB -0.676 37.727 38.487 -0.140 0.000 0.895 55 N HN 0.636 nan 8.380 nan 0.000 0.543 56 P HA 0.259 nan 4.420 nan 0.000 0.274 56 P C -2.365 175.033 177.300 0.164 0.000 1.246 56 P CA -0.861 62.292 63.100 0.087 0.000 0.795 56 P CB 0.522 32.270 31.700 0.079 0.000 1.006 57 P HA 0.181 nan 4.420 nan 0.000 0.275 57 P C -0.534 176.899 177.300 0.222 0.000 1.266 57 P CA -0.140 63.078 63.100 0.196 0.000 0.793 57 P CB 0.597 32.400 31.700 0.171 0.000 1.074 58 c N -0.989 117.756 118.600 0.242 0.000 2.595 58 c HA 0.735 5.302 4.570 -0.004 0.000 0.338 58 c C 1.319 175.567 174.090 0.263 0.000 1.219 58 c CA -0.256 56.193 56.329 0.199 0.000 1.811 58 c CB 1.326 43.910 42.510 0.124 0.000 2.313 58 c HN 0.729 nan 8.230 nan 0.000 0.499 59 G N -0.124 108.771 108.800 0.158 0.000 2.570 59 G HA2 0.330 4.287 3.960 -0.004 0.000 0.276 59 G HA3 0.330 4.287 3.960 -0.004 0.000 0.276 59 G C -0.428 174.353 174.900 -0.200 0.000 1.346 59 G CA -0.171 44.971 45.100 0.070 0.000 1.034 59 G HN 0.865 nan 8.290 nan 0.000 0.512 60 Q N -0.248 119.085 119.800 -0.779 0.000 2.274 60 Q HA 0.078 4.415 4.340 -0.004 0.000 0.280 60 Q C -0.269 175.476 176.000 -0.424 0.000 1.047 60 Q CA 0.408 55.524 55.803 -1.145 0.000 0.907 60 Q CB 0.143 28.007 28.738 -1.455 0.000 1.171 60 Q HN 0.576 nan 8.270 nan 0.000 0.381 61 D N 2.203 122.491 120.400 -0.187 0.000 2.945 61 D HA -0.190 4.448 4.640 -0.004 0.000 0.225 61 D C -0.891 175.386 176.300 -0.038 0.000 1.158 61 D CA 1.081 55.049 54.000 -0.053 0.000 0.805 61 D CB -0.460 40.284 40.800 -0.093 0.000 1.098 61 D HN 0.595 nan 8.370 nan 0.000 0.426 62 R N -0.763 119.729 120.500 -0.013 0.000 2.803 62 R HA 0.752 5.090 4.340 -0.004 0.000 0.276 62 R C -0.485 175.836 176.300 0.035 0.000 0.978 62 R CA -0.553 55.523 56.100 -0.040 0.000 0.939 62 R CB 2.097 32.338 30.300 -0.099 0.000 1.179 62 R HN 0.054 nan 8.270 nan 0.000 0.472 63 c N 0.128 118.734 118.600 0.010 0.000 2.848 63 c HA 0.481 5.049 4.570 -0.004 0.000 0.317 63 c C -0.086 173.998 174.090 -0.010 0.000 1.260 63 c CA -0.974 55.366 56.329 0.017 0.000 1.656 63 c CB 1.734 44.277 42.510 0.056 0.000 2.174 63 c HN 0.897 nan 8.230 nan 0.000 0.479 64 c N 3.375 121.873 118.600 -0.171 0.000 2.281 64 c HA 0.603 5.170 4.570 -0.004 0.000 0.336 64 c C 0.998 174.965 174.090 -0.206 0.000 1.217 64 c CA 0.003 56.148 56.329 -0.308 0.000 1.730 64 c CB -1.480 40.402 42.510 -1.047 0.000 2.338 64 c HN 1.049 nan 8.230 nan 0.000 0.521 65 S N 4.180 119.894 115.700 0.022 0.000 2.600 65 S HA 0.182 4.649 4.470 -0.004 0.000 0.265 65 S C 1.249 175.767 174.600 -0.136 0.000 1.325 65 S CA 0.014 58.203 58.200 -0.018 0.000 1.002 65 S CB 1.069 64.295 63.200 0.042 0.000 0.921 65 S HN 1.581 nan 8.310 nan 0.000 0.554 66 V N -0.955 118.814 119.914 -0.242 0.000 3.078 66 V HA -0.062 4.056 4.120 -0.004 0.000 0.265 66 V C 1.633 177.513 176.094 -0.358 0.000 1.122 66 V CA 1.334 63.443 62.300 -0.318 0.000 1.141 66 V CB -1.557 30.043 31.823 -0.371 0.000 0.735 66 V HN 0.925 nan 8.190 nan 0.000 0.498 67 H N 1.253 120.328 119.070 0.008 0.000 2.553 67 H HA 0.368 4.922 4.556 -0.004 0.000 0.265 67 H C 1.938 177.282 175.328 0.027 0.000 0.964 67 H CA 0.668 56.760 56.048 0.073 0.000 1.156 67 H CB 0.573 30.430 29.762 0.159 0.000 1.411 67 H HN 0.668 nan 8.280 nan 0.000 0.558 68 G N 0.298 109.089 108.800 -0.014 0.000 2.141 68 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.195 68 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.195 68 G C -0.857 173.768 174.900 -0.459 0.000 1.012 68 G CA -0.258 44.683 45.100 -0.265 0.000 0.696 68 G HN 0.269 nan 8.290 nan 0.000 0.508 69 W N -0.906 120.453 121.300 0.099 0.000 2.915 69 W HA 0.650 5.308 4.660 -0.004 0.000 0.337 69 W C 0.492 177.137 176.519 0.209 0.000 1.102 69 W CA -1.260 56.191 57.345 0.177 0.000 1.224 69 W CB 1.059 30.677 29.460 0.264 0.000 1.416 69 W HN 0.259 nan 8.180 nan 0.000 0.503 70 c N 2.344 121.141 118.600 0.328 0.000 2.539 70 c HA 0.930 5.497 4.570 -0.004 0.000 0.392 70 c C 0.912 174.841 174.090 -0.268 0.000 1.269 70 c CA 0.328 56.712 56.329 0.091 0.000 2.250 70 c CB -0.155 42.403 42.510 0.080 0.000 2.584 70 c HN 0.849 nan 8.230 nan 0.000 0.589 71 G N 0.876 109.262 108.800 -0.691 0.000 2.356 71 G HA2 0.586 4.544 3.960 -0.004 0.000 0.294 71 G HA3 0.586 4.544 3.960 -0.004 0.000 0.294 71 G C -1.002 173.422 174.900 -0.794 0.000 1.423 71 G CA -0.000 44.312 45.100 -1.312 0.000 0.806 71 G HN 1.042 nan 8.290 nan 0.000 0.527 72 G N -1.648 106.835 108.800 -0.529 0.000 2.441 72 G HA2 0.940 4.897 3.960 -0.004 0.000 0.334 72 G HA3 0.940 4.897 3.960 -0.004 0.000 0.334 72 G C 0.464 175.376 174.900 0.019 0.000 1.161 72 G CA 0.370 45.370 45.100 -0.167 0.000 0.935 72 G HN 2.265 nan 8.290 nan 0.000 0.488 73 G N 0.418 109.263 108.800 0.074 0.000 2.655 73 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.680 73 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.680 73 G C 0.711 175.699 174.900 0.146 0.000 1.302 73 G CA 0.108 45.272 45.100 0.107 0.000 0.872 73 G HN 0.659 nan 8.290 nan 0.000 0.540 74 N N -0.137 118.621 118.700 0.097 0.000 2.137 74 N HA -0.118 4.619 4.740 -0.004 0.000 0.190 74 N C 1.625 177.173 175.510 0.063 0.000 1.017 74 N CA 1.823 54.916 53.050 0.072 0.000 0.859 74 N CB -0.221 38.291 38.487 0.043 0.000 1.002 74 N HN 0.646 nan 8.380 nan 0.000 0.428 75 D N -1.030 119.402 120.400 0.054 0.000 2.310 75 D HA -0.081 4.556 4.640 -0.004 0.000 0.212 75 D C 1.029 177.220 176.300 -0.182 0.000 0.965 75 D CA 0.828 54.783 54.000 -0.074 0.000 0.879 75 D CB 0.136 40.841 40.800 -0.158 0.000 0.921 75 D HN 0.365 nan 8.370 nan 0.000 0.510 76 Y N -2.089 118.228 120.300 0.028 0.000 2.535 76 Y HA 0.202 4.750 4.550 -0.004 0.000 0.266 76 Y C 1.904 177.804 175.900 -0.001 0.000 1.088 76 Y CA 0.043 58.156 58.100 0.021 0.000 1.285 76 Y CB 0.393 38.863 38.460 0.017 0.000 1.166 76 Y HN 0.071 nan 8.280 nan 0.000 0.525 77 c N -1.005 117.694 118.600 0.165 0.000 3.019 77 c HA 0.297 4.865 4.570 -0.004 0.000 0.295 77 c C 0.948 175.082 174.090 0.073 0.000 1.256 77 c CA -0.203 56.192 56.329 0.109 0.000 1.706 77 c CB -0.549 42.031 42.510 0.117 0.000 2.153 77 c HN 0.143 nan 8.230 nan 0.000 0.618 78 S N 0.717 116.451 115.700 0.056 0.000 2.616 78 S HA 0.521 4.988 4.470 -0.004 0.000 0.277 78 S C 0.607 175.222 174.600 0.024 0.000 1.234 78 S CA -0.250 57.975 58.200 0.041 0.000 1.028 78 S CB 0.843 64.064 63.200 0.036 0.000 0.988 78 S HN 0.602 nan 8.310 nan 0.000 0.522 79 G N 1.357 110.172 108.800 0.024 0.000 2.241 79 G HA2 0.141 4.099 3.960 -0.004 0.000 0.235 79 G HA3 0.141 4.099 3.960 -0.004 0.000 0.235 79 G C 0.840 175.741 174.900 0.002 0.000 1.127 79 G CA 0.282 45.391 45.100 0.015 0.000 0.867 79 G HN 1.709 nan 8.290 nan 0.000 0.473 80 S N -0.004 115.692 115.700 -0.006 0.000 2.967 80 S HA -0.326 4.142 4.470 -0.004 0.000 0.297 80 S C 1.322 175.896 174.600 -0.043 0.000 1.312 80 S CA 2.229 60.416 58.200 -0.022 0.000 1.163 80 S CB -1.238 61.954 63.200 -0.014 0.000 1.377 80 S HN 0.850 nan 8.310 nan 0.000 0.724 81 K N -0.415 119.964 120.400 -0.035 0.000 2.361 81 K HA 0.348 4.666 4.320 -0.004 0.000 0.194 81 K C 0.682 177.236 176.600 -0.077 0.000 1.032 81 K CA 0.675 56.930 56.287 -0.054 0.000 1.048 81 K CB 0.720 33.206 32.500 -0.024 0.000 0.842 81 K HN 0.569 nan 8.250 nan 0.000 0.526 82 c N 1.670 120.237 118.600 -0.054 0.000 2.417 82 c HA 0.204 4.772 4.570 -0.004 0.000 0.324 82 c C 1.265 175.308 174.090 -0.079 0.000 1.240 82 c CA -0.559 55.737 56.329 -0.056 0.000 1.632 82 c CB 1.207 43.711 42.510 -0.010 0.000 2.241 82 c HN 0.573 nan 8.230 nan 0.000 0.499 83 Q N 3.493 123.213 119.800 -0.134 0.000 2.324 83 Q HA 0.257 4.595 4.340 -0.004 0.000 0.207 83 Q C -0.358 175.634 176.000 -0.014 0.000 0.928 83 Q CA 0.600 56.342 55.803 -0.103 0.000 0.890 83 Q CB 0.315 28.976 28.738 -0.128 0.000 1.001 83 Q HN 0.863 nan 8.270 nan 0.000 0.517 84 Y N -3.047 117.191 120.300 -0.104 0.000 2.656 84 Y HA 0.546 5.094 4.550 -0.004 0.000 0.334 84 Y C -0.935 174.798 175.900 -0.278 0.000 1.179 84 Y CA -1.813 56.172 58.100 -0.192 0.000 1.050 84 Y CB 0.778 39.121 38.460 -0.196 0.000 1.308 84 Y HN 0.043 nan 8.280 nan 0.000 0.456 85 R N -0.432 119.898 120.500 -0.284 0.000 3.333 85 R HA -0.159 4.179 4.340 -0.004 0.000 0.256 85 R C -0.838 175.290 176.300 -0.287 0.000 1.010 85 R CA 0.842 56.479 56.100 -0.771 0.000 0.680 85 R CB -2.299 27.705 30.300 -0.494 0.000 1.102 85 R HN 0.738 nan 8.270 nan 0.000 0.440 86 c N 0.000 118.539 118.600 -0.102 0.000 2.653 86 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 86 c CA 0.000 56.374 56.329 0.075 0.000 1.963 86 c CB 0.000 42.541 42.510 0.052 0.000 2.134 86 c HN 0.000 nan 8.230 nan 0.000 0.568