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 1iqb_1_B DATA FIRST_RESID 2 DATA SEQUENCE RcGSQGGGGT cPALWccSIW GWcGDSEPYc GRTcENKcWS GERSDHRcGA DATA SEQUENCE AVGNPPcGQD RccSVHGWcG GGNDYcSGSK cQYRcSSS 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 0.000 176.182 176.300 -0.197 0.000 0.893 2 R CA 0.000 55.836 56.100 -0.439 0.000 0.921 2 R CB 0.000 30.005 30.300 -0.492 0.000 0.687 3 c N -2.071 116.426 118.600 -0.171 0.000 3.275 3 c HA 0.905 5.470 4.570 -0.008 0.000 0.340 3 c C 0.570 174.619 174.090 -0.068 0.000 1.366 3 c CA 0.061 56.343 56.329 -0.079 0.000 1.227 3 c CB 1.220 43.721 42.510 -0.015 0.000 1.512 3 c HN 1.543 nan 8.230 nan 0.000 0.461 4 G N 1.286 110.058 108.800 -0.047 0.000 2.725 4 G HA2 0.151 4.106 3.960 -0.008 0.000 0.220 4 G HA3 0.151 4.106 3.960 -0.008 0.000 0.220 4 G C 0.694 175.566 174.900 -0.047 0.000 1.357 4 G CA 0.448 45.525 45.100 -0.039 0.000 0.866 4 G HN 2.551 nan 8.290 nan 0.000 0.548 5 S N -1.161 114.515 115.700 -0.042 0.000 2.402 5 S HA -0.103 4.362 4.470 -0.008 0.000 0.229 5 S C 1.903 176.481 174.600 -0.037 0.000 1.021 5 S CA 2.011 60.188 58.200 -0.039 0.000 0.974 5 S CB -0.125 63.052 63.200 -0.038 0.000 0.800 5 S HN 0.718 nan 8.310 nan 0.000 0.484 6 Q N 0.996 120.777 119.800 -0.033 0.000 2.245 6 Q HA 0.147 4.482 4.340 -0.008 0.000 0.201 6 Q C 2.161 178.121 176.000 -0.067 0.000 0.955 6 Q CA 1.293 57.084 55.803 -0.020 0.000 0.870 6 Q CB -0.700 28.058 28.738 0.033 0.000 0.945 6 Q HN 0.726 nan 8.270 nan 0.000 0.461 7 G N -0.660 108.073 108.800 -0.111 0.000 2.939 7 G HA2 0.282 4.237 3.960 -0.008 0.000 0.210 7 G HA3 0.282 4.237 3.960 -0.008 0.000 0.210 7 G C 0.898 175.716 174.900 -0.136 0.000 1.160 7 G CA 0.487 45.473 45.100 -0.190 0.000 0.770 7 G HN 0.465 nan 8.290 nan 0.000 0.543 8 G N -1.541 107.206 108.800 -0.088 0.000 2.229 8 G HA2 0.280 4.235 3.960 -0.008 0.000 0.189 8 G HA3 0.280 4.235 3.960 -0.008 0.000 0.189 8 G C 1.033 175.899 174.900 -0.056 0.000 1.000 8 G CA 0.731 45.789 45.100 -0.069 0.000 0.663 8 G HN 1.790 nan 8.290 nan 0.000 0.493 9 G N -0.719 108.047 108.800 -0.057 0.000 2.131 9 G HA2 0.280 4.235 3.960 -0.008 0.000 0.223 9 G HA3 0.280 4.235 3.960 -0.008 0.000 0.223 9 G C 1.216 176.088 174.900 -0.046 0.000 0.990 9 G CA 0.888 45.960 45.100 -0.046 0.000 0.671 9 G HN 1.984 nan 8.290 nan 0.000 0.521 10 G N -0.575 108.193 108.800 -0.055 0.000 2.572 10 G HA2 0.589 4.544 3.960 -0.008 0.000 0.261 10 G HA3 0.589 4.544 3.960 -0.008 0.000 0.261 10 G C 0.164 175.041 174.900 -0.039 0.000 1.197 10 G CA 0.661 45.732 45.100 -0.048 0.000 0.870 10 G HN 0.644 nan 8.290 nan 0.000 0.548 11 T N -0.397 114.136 114.554 -0.034 0.000 2.902 11 T HA 0.330 4.675 4.350 -0.008 0.000 0.283 11 T C 0.126 174.817 174.700 -0.014 0.000 1.009 11 T CA -0.411 61.671 62.100 -0.031 0.000 1.051 11 T CB 1.243 70.081 68.868 -0.051 0.000 0.999 11 T HN 0.580 nan 8.240 nan 0.000 0.474 12 c N 4.761 123.367 118.600 0.010 0.000 2.637 12 c HA 0.314 4.879 4.570 -0.008 0.000 0.418 12 c C -1.599 172.514 174.090 0.039 0.000 1.319 12 c CA -1.220 55.141 56.329 0.054 0.000 1.949 12 c CB -0.622 41.964 42.510 0.127 0.000 2.639 12 c HN 0.653 nan 8.230 nan 0.000 0.594 13 P HA 0.160 nan 4.420 nan 0.000 0.266 13 P C 0.295 177.644 177.300 0.082 0.000 1.195 13 P CA 1.077 64.211 63.100 0.057 0.000 0.768 13 P CB 0.375 32.119 31.700 0.072 0.000 0.838 14 A N 2.710 125.531 122.820 0.002 0.000 2.826 14 A HA -0.226 4.089 4.320 -0.008 0.000 0.274 14 A C 0.942 178.342 177.584 -0.306 0.000 1.443 14 A CA 0.915 52.907 52.037 -0.076 0.000 0.833 14 A CB -2.599 16.422 19.000 0.034 0.000 1.023 14 A HN 0.646 nan 8.150 nan 0.000 0.600 15 L N -4.442 116.624 121.223 -0.263 0.000 3.742 15 L HA -0.280 4.055 4.340 -0.008 0.000 0.431 15 L C 0.873 177.590 176.870 -0.255 0.000 1.220 15 L CA 1.110 55.759 54.840 -0.318 0.000 0.863 15 L CB -1.766 39.908 42.059 -0.642 0.000 1.751 15 L HN 0.703 nan 8.230 nan 0.000 0.922 16 W N -0.942 120.349 121.300 -0.014 0.000 1.992 16 W HA 0.240 4.896 4.660 -0.006 0.000 0.360 16 W C 1.129 177.640 176.519 -0.013 0.000 1.369 16 W CA -0.767 56.580 57.345 0.003 0.000 1.403 16 W CB 0.319 29.771 29.460 -0.014 0.000 1.215 16 W HN 0.097 nan 8.180 nan 0.000 0.643 17 c N 1.741 120.612 118.600 0.453 0.000 2.593 17 c HA 0.202 4.767 4.570 -0.008 0.000 0.409 17 c C 0.434 174.640 174.090 0.193 0.000 1.304 17 c CA -1.198 55.261 56.329 0.216 0.000 2.007 17 c CB -0.754 41.827 42.510 0.118 0.000 2.614 17 c HN 0.523 nan 8.230 nan 0.000 0.585 18 c N 5.450 124.132 118.600 0.138 0.000 2.255 18 c HA 0.571 5.136 4.570 -0.008 0.000 0.326 18 c C 0.981 175.149 174.090 0.131 0.000 1.258 18 c CA -0.276 56.142 56.329 0.148 0.000 1.676 18 c CB -1.139 41.415 42.510 0.074 0.000 2.314 18 c HN 1.101 nan 8.230 nan 0.000 0.509 19 S N 5.139 120.973 115.700 0.224 0.000 2.596 19 S HA 0.188 4.653 4.470 -0.008 0.000 0.260 19 S C 1.225 175.810 174.600 -0.025 0.000 1.336 19 S CA -0.014 58.246 58.200 0.099 0.000 0.993 19 S CB 0.355 63.682 63.200 0.212 0.000 0.923 19 S HN 0.920 nan 8.310 nan 0.000 0.567 20 I N -2.801 117.583 120.570 -0.310 0.000 2.830 20 I HA 0.062 4.227 4.170 -0.008 0.000 0.263 20 I C 1.082 176.986 176.117 -0.355 0.000 1.230 20 I CA 0.494 61.539 61.300 -0.424 0.000 1.480 20 I CB -0.435 37.159 38.000 -0.677 0.000 1.095 20 I HN 0.546 nan 8.210 nan 0.000 0.455 21 W N 2.383 123.726 121.300 0.072 0.000 3.256 21 W HA 0.391 5.044 4.660 -0.013 0.000 0.269 21 W C 1.428 178.072 176.519 0.209 0.000 1.310 21 W CA 0.480 57.913 57.345 0.146 0.000 1.673 21 W CB -0.341 29.222 29.460 0.172 0.000 1.115 21 W HN 0.477 nan 8.180 nan 0.000 0.686 22 G N 0.049 109.011 108.800 0.270 0.000 2.142 22 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.225 22 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.225 22 G C -0.757 174.101 174.900 -0.071 0.000 1.015 22 G CA -0.508 44.621 45.100 0.049 0.000 0.716 22 G HN 0.189 nan 8.290 nan 0.000 0.508 23 W N -1.076 120.347 121.300 0.206 0.000 2.864 23 W HA 0.662 5.318 4.660 -0.006 0.000 0.343 23 W C 0.448 177.137 176.519 0.282 0.000 1.109 23 W CA -1.130 56.351 57.345 0.226 0.000 1.192 23 W CB 1.267 30.895 29.460 0.280 0.000 1.426 23 W HN 0.256 nan 8.180 nan 0.000 0.529 24 c N 2.340 121.170 118.600 0.384 0.000 2.463 24 c HA 0.943 5.508 4.570 -0.008 0.000 0.380 24 c C 0.851 174.808 174.090 -0.222 0.000 1.264 24 c CA 0.103 56.527 56.329 0.157 0.000 2.161 24 c CB -0.194 42.379 42.510 0.105 0.000 2.515 24 c HN 0.813 nan 8.230 nan 0.000 0.565 25 G N 1.631 110.152 108.800 -0.466 0.000 2.554 25 G HA2 0.566 4.521 3.960 -0.008 0.000 0.306 25 G HA3 0.566 4.521 3.960 -0.008 0.000 0.306 25 G C -1.202 173.269 174.900 -0.714 0.000 1.320 25 G CA -0.191 44.236 45.100 -1.121 0.000 0.800 25 G HN 0.576 nan 8.290 nan 0.000 0.481 26 D N -1.606 118.297 120.400 -0.828 0.000 2.594 26 D HA 0.273 4.908 4.640 -0.008 0.000 0.256 26 D C 0.760 176.890 176.300 -0.283 0.000 1.393 26 D CA 0.449 53.952 54.000 -0.829 0.000 0.797 26 D CB 0.353 40.008 40.800 -1.909 0.000 1.110 26 D HN 0.532 nan 8.370 nan 0.000 0.495 27 S N -0.829 114.825 115.700 -0.078 0.000 2.767 27 S HA 0.376 4.841 4.470 -0.008 0.000 0.300 27 S C 1.184 175.801 174.600 0.027 0.000 1.123 27 S CA -0.659 57.616 58.200 0.125 0.000 0.992 27 S CB 2.169 65.465 63.200 0.160 0.000 1.138 27 S HN -0.041 nan 8.310 nan 0.000 0.550 28 E N 1.319 121.592 120.200 0.122 0.000 2.114 28 E HA -0.116 4.228 4.350 -0.008 0.000 0.199 28 E C -1.140 175.410 176.600 -0.083 0.000 1.008 28 E CA 2.153 58.551 56.400 -0.004 0.000 0.810 28 E CB -1.595 28.231 29.700 0.211 0.000 0.739 28 E HN 0.542 nan 8.360 nan 0.000 0.456 29 P HA -0.124 nan 4.420 nan 0.000 0.219 29 P C 0.381 177.516 177.300 -0.275 0.000 1.146 29 P CA 1.327 64.323 63.100 -0.175 0.000 0.808 29 P CB -0.074 31.419 31.700 -0.344 0.000 0.779 30 Y N -2.693 117.567 120.300 -0.067 0.000 2.396 30 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 30 Y C 2.321 178.084 175.900 -0.228 0.000 1.128 30 Y CA 0.639 58.690 58.100 -0.082 0.000 1.194 30 Y CB -0.870 37.538 38.460 -0.088 0.000 1.124 30 Y HN -0.074 nan 8.280 nan 0.000 0.543 31 c N -0.790 117.602 118.600 -0.346 0.000 2.791 31 c HA 0.449 5.014 4.570 -0.008 0.000 0.288 31 c C 2.090 175.746 174.090 -0.723 0.000 1.271 31 c CA 0.316 56.173 56.329 -0.786 0.000 1.726 31 c CB -0.799 40.664 42.510 -1.746 0.000 2.145 31 c HN 0.614 nan 8.230 nan 0.000 0.572 32 G N 0.737 109.251 108.800 -0.477 0.000 3.411 32 G HA2 0.176 4.131 3.960 -0.008 0.000 0.186 32 G HA3 0.176 4.131 3.960 -0.008 0.000 0.186 32 G C 1.136 176.030 174.900 -0.010 0.000 1.766 32 G CA -0.254 44.824 45.100 -0.038 0.000 0.971 32 G HN 0.313 nan 8.290 nan 0.000 0.590 33 R N -0.057 120.462 120.500 0.032 0.000 2.119 33 R HA -0.091 4.244 4.340 -0.008 0.000 0.246 33 R C 1.765 178.034 176.300 -0.052 0.000 1.146 33 R CA 1.823 57.931 56.100 0.013 0.000 0.962 33 R CB -0.780 29.541 30.300 0.035 0.000 0.863 33 R HN 0.465 nan 8.270 nan 0.000 0.442 34 T N -2.306 112.198 114.554 -0.085 0.000 3.242 34 T HA 0.257 4.602 4.350 -0.008 0.000 0.253 34 T C 0.137 174.700 174.700 -0.228 0.000 0.946 34 T CA -0.657 61.319 62.100 -0.208 0.000 0.944 34 T CB -0.252 68.487 68.868 -0.215 0.000 1.122 34 T HN 0.177 nan 8.240 nan 0.000 0.546 35 c N 1.142 119.654 118.600 -0.147 0.000 2.401 35 c HA 0.512 5.077 4.570 -0.008 0.000 0.365 35 c C 1.646 175.674 174.090 -0.103 0.000 1.250 35 c CA -0.354 55.910 56.329 -0.109 0.000 2.131 35 c CB 1.089 43.542 42.510 -0.096 0.000 2.445 35 c HN 0.881 nan 8.230 nan 0.000 0.550 36 E N 2.500 122.654 120.200 -0.075 0.000 2.206 36 E HA 0.129 4.474 4.350 -0.008 0.000 0.195 36 E C 0.322 176.901 176.600 -0.035 0.000 0.935 36 E CA 0.284 56.641 56.400 -0.071 0.000 0.875 36 E CB 0.147 29.803 29.700 -0.073 0.000 0.841 36 E HN 0.912 nan 8.360 nan 0.000 0.477 37 N N -0.781 117.912 118.700 -0.013 0.000 2.708 37 N HA 0.102 4.837 4.740 -0.008 0.000 0.257 37 N C -1.079 174.441 175.510 0.017 0.000 1.373 37 N CA -0.617 52.432 53.050 -0.002 0.000 0.843 37 N CB 1.344 39.825 38.487 -0.009 0.000 1.503 37 N HN -0.191 nan 8.380 nan 0.000 0.504 38 K N -0.210 120.202 120.400 0.020 0.000 3.150 38 K HA -0.117 4.198 4.320 -0.008 0.000 0.267 38 K C -0.726 175.916 176.600 0.070 0.000 1.028 38 K CA 0.343 56.653 56.287 0.037 0.000 0.753 38 K CB -2.586 29.926 32.500 0.020 0.000 1.288 38 K HN 0.690 nan 8.250 nan 0.000 0.473 39 c N -0.093 118.544 118.600 0.062 0.000 2.398 39 c HA 0.330 4.895 4.570 -0.008 0.000 0.364 39 c C 2.173 176.375 174.090 0.185 0.000 1.219 39 c CA -0.983 55.376 56.329 0.050 0.000 2.312 39 c CB 0.223 42.753 42.510 0.034 0.000 2.428 39 c HN 0.602 nan 8.230 nan 0.000 0.564 40 W N 1.837 123.212 121.300 0.126 0.000 2.290 40 W HA -0.193 4.462 4.660 -0.008 0.000 0.318 40 W C 2.552 179.119 176.519 0.081 0.000 1.248 40 W CA 2.293 59.705 57.345 0.112 0.000 1.263 40 W CB -1.668 27.859 29.460 0.113 0.000 1.147 40 W HN 0.851 nan 8.180 nan 0.000 0.494 41 S N -0.619 115.262 115.700 0.302 0.000 2.537 41 S HA 0.007 4.472 4.470 -0.008 0.000 0.240 41 S C 1.776 176.456 174.600 0.133 0.000 0.981 41 S CA 1.143 59.453 58.200 0.183 0.000 0.948 41 S CB -0.718 62.566 63.200 0.139 0.000 0.759 41 S HN 0.187 nan 8.310 nan 0.000 0.531 42 G N 0.434 109.314 108.800 0.134 0.000 3.189 42 G HA2 0.155 4.110 3.960 -0.008 0.000 0.225 42 G HA3 0.155 4.110 3.960 -0.008 0.000 0.225 42 G C 0.074 175.030 174.900 0.093 0.000 1.159 42 G CA -0.531 44.624 45.100 0.092 0.000 0.763 42 G HN 0.603 nan 8.290 nan 0.000 0.549 43 E N 1.275 121.549 120.200 0.124 0.000 2.415 43 E HA 0.083 4.428 4.350 -0.008 0.000 0.263 43 E C 0.256 176.910 176.600 0.090 0.000 0.995 43 E CA -0.394 56.079 56.400 0.121 0.000 0.915 43 E CB 0.490 30.282 29.700 0.153 0.000 0.951 43 E HN 0.192 nan 8.360 nan 0.000 0.449 44 R N 1.954 122.485 120.500 0.052 0.000 2.698 44 R HA -0.049 4.286 4.340 -0.008 0.000 0.266 44 R C 1.693 177.952 176.300 -0.067 0.000 1.026 44 R CA 0.522 56.617 56.100 -0.009 0.000 1.102 44 R CB 0.425 30.697 30.300 -0.045 0.000 0.978 44 R HN 0.704 nan 8.270 nan 0.000 0.436 45 S N 1.151 116.784 115.700 -0.113 0.000 2.383 45 S HA -0.204 4.261 4.470 -0.008 0.000 0.229 45 S C 1.213 175.488 174.600 -0.542 0.000 1.030 45 S CA 1.622 59.696 58.200 -0.210 0.000 1.002 45 S CB -0.237 62.900 63.200 -0.104 0.000 0.829 45 S HN 0.819 nan 8.310 nan 0.000 0.467 46 D N 0.286 120.474 120.400 -0.352 0.000 2.349 46 D HA -0.096 4.539 4.640 -0.008 0.000 0.224 46 D C 0.279 176.456 176.300 -0.205 0.000 1.029 46 D CA 0.503 54.338 54.000 -0.275 0.000 0.879 46 D CB -0.907 39.839 40.800 -0.089 0.000 0.906 46 D HN 0.544 nan 8.370 nan 0.000 0.528 47 H N -1.078 118.024 119.070 0.054 0.000 3.080 47 H HA -0.161 4.390 4.556 -0.009 0.000 0.254 47 H C -0.290 174.998 175.328 -0.067 0.000 1.179 47 H CA 0.897 56.985 56.048 0.065 0.000 1.144 47 H CB -2.193 27.688 29.762 0.198 0.000 1.261 47 H HN 0.405 nan 8.280 nan 0.000 0.333 48 R N 0.140 120.502 120.500 -0.229 0.000 2.500 48 R HA 0.578 4.913 4.340 -0.008 0.000 0.275 48 R C 0.683 176.816 176.300 -0.279 0.000 1.051 48 R CA 0.396 56.154 56.100 -0.570 0.000 1.088 48 R CB 1.487 31.374 30.300 -0.688 0.000 1.063 48 R HN 0.419 nan 8.270 nan 0.000 0.511 49 c N -1.494 116.933 118.600 -0.288 0.000 3.340 49 c HA 0.986 5.551 4.570 -0.008 0.000 0.333 49 c C 0.231 174.261 174.090 -0.100 0.000 1.464 49 c CA -0.163 56.094 56.329 -0.120 0.000 1.337 49 c CB 0.864 43.281 42.510 -0.155 0.000 1.740 49 c HN 1.058 nan 8.230 nan 0.000 0.450 50 G N -0.745 108.111 108.800 0.093 0.000 2.541 50 G HA2 0.463 4.417 3.960 -0.008 0.000 0.686 50 G HA3 0.463 4.417 3.960 -0.008 0.000 0.686 50 G C 0.469 175.434 174.900 0.109 0.000 1.286 50 G CA 0.145 45.324 45.100 0.131 0.000 0.894 50 G HN 2.328 nan 8.290 nan 0.000 0.575 51 A N -0.317 122.552 122.820 0.081 0.000 1.972 51 A HA 0.312 4.627 4.320 -0.008 0.000 0.219 51 A C 2.930 180.518 177.584 0.007 0.000 1.169 51 A CA 3.247 55.304 52.037 0.033 0.000 0.635 51 A CB -0.874 18.141 19.000 0.024 0.000 0.810 51 A HN 2.494 nan 8.150 nan 0.000 0.446 52 A N -0.229 122.589 122.820 -0.004 0.000 1.978 52 A HA 0.003 4.318 4.320 -0.008 0.000 0.220 52 A C 1.650 179.216 177.584 -0.031 0.000 1.170 52 A CA 1.905 53.930 52.037 -0.020 0.000 0.636 52 A CB -0.809 18.171 19.000 -0.034 0.000 0.810 52 A HN 1.199 nan 8.150 nan 0.000 0.448 53 V N -4.675 115.217 119.914 -0.036 0.000 2.940 53 V HA 0.630 4.744 4.120 -0.008 0.000 0.366 53 V C 0.900 176.983 176.094 -0.019 0.000 1.353 53 V CA 0.074 62.351 62.300 -0.039 0.000 1.232 53 V CB -0.841 30.939 31.823 -0.072 0.000 1.278 53 V HN 1.433 nan 8.190 nan 0.000 0.546 54 G N 1.431 110.224 108.800 -0.012 0.000 2.198 54 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.260 54 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.260 54 G C 0.264 175.151 174.900 -0.022 0.000 1.025 54 G CA 0.251 45.341 45.100 -0.017 0.000 0.769 54 G HN 0.852 nan 8.290 nan 0.000 0.507 55 N N -1.602 117.104 118.700 0.010 0.000 2.738 55 N HA -0.123 4.612 4.740 -0.008 0.000 0.249 55 N C -1.607 173.901 175.510 -0.003 0.000 1.047 55 N CA 1.451 54.499 53.050 -0.003 0.000 0.707 55 N CB -0.827 37.542 38.487 -0.197 0.000 0.937 55 N HN 0.642 nan 8.380 nan 0.000 0.545 56 P HA 0.201 nan 4.420 nan 0.000 0.272 56 P C -2.302 175.082 177.300 0.139 0.000 1.240 56 P CA -0.691 62.450 63.100 0.069 0.000 0.791 56 P CB 0.408 32.139 31.700 0.051 0.000 0.978 57 P HA 0.164 nan 4.420 nan 0.000 0.277 57 P C -0.400 177.004 177.300 0.173 0.000 1.276 57 P CA -0.133 63.062 63.100 0.158 0.000 0.788 57 P CB 0.564 32.347 31.700 0.139 0.000 1.114 58 c N -1.751 116.957 118.600 0.179 0.000 2.822 58 c HA 0.746 5.311 4.570 -0.008 0.000 0.341 58 c C 1.261 175.474 174.090 0.205 0.000 1.301 58 c CA -0.165 56.245 56.329 0.135 0.000 1.706 58 c CB 1.444 43.987 42.510 0.055 0.000 2.178 58 c HN 0.728 nan 8.230 nan 0.000 0.481 59 G N -0.243 108.620 108.800 0.104 0.000 2.553 59 G HA2 0.364 4.319 3.960 -0.008 0.000 0.278 59 G HA3 0.364 4.319 3.960 -0.008 0.000 0.278 59 G C -0.525 174.233 174.900 -0.237 0.000 1.349 59 G CA -0.139 44.983 45.100 0.036 0.000 1.037 59 G HN 0.847 nan 8.290 nan 0.000 0.508 60 Q N -0.052 119.277 119.800 -0.784 0.000 2.274 60 Q HA 0.074 4.409 4.340 -0.008 0.000 0.280 60 Q C -0.382 175.316 176.000 -0.504 0.000 1.047 60 Q CA 0.202 55.224 55.803 -1.302 0.000 0.907 60 Q CB 0.138 27.957 28.738 -1.532 0.000 1.171 60 Q HN 0.554 nan 8.270 nan 0.000 0.381 61 D N 2.655 122.902 120.400 -0.255 0.000 2.708 61 D HA -0.210 4.425 4.640 -0.008 0.000 0.236 61 D C -0.910 175.351 176.300 -0.066 0.000 1.146 61 D CA 1.107 55.065 54.000 -0.070 0.000 0.662 61 D CB -0.577 40.161 40.800 -0.104 0.000 1.059 61 D HN 0.575 nan 8.370 nan 0.000 0.428 62 R N -0.786 119.691 120.500 -0.039 0.000 2.744 62 R HA 0.741 5.076 4.340 -0.008 0.000 0.279 62 R C -0.572 175.731 176.300 0.004 0.000 0.977 62 R CA -0.589 55.466 56.100 -0.075 0.000 0.906 62 R CB 2.066 32.289 30.300 -0.128 0.000 1.197 62 R HN 0.102 nan 8.270 nan 0.000 0.463 63 c N 0.095 118.685 118.600 -0.017 0.000 2.971 63 c HA 0.505 5.070 4.570 -0.008 0.000 0.310 63 c C -0.082 173.979 174.090 -0.048 0.000 1.285 63 c CA -0.986 55.336 56.329 -0.012 0.000 1.593 63 c CB 1.723 44.261 42.510 0.047 0.000 2.076 63 c HN 0.909 nan 8.230 nan 0.000 0.472 64 c N 3.410 121.868 118.600 -0.235 0.000 2.281 64 c HA 0.598 5.163 4.570 -0.008 0.000 0.336 64 c C 1.008 174.958 174.090 -0.233 0.000 1.217 64 c CA -0.027 56.081 56.329 -0.367 0.000 1.730 64 c CB -1.507 40.346 42.510 -1.096 0.000 2.338 64 c HN 1.053 nan 8.230 nan 0.000 0.521 65 S N 4.184 119.879 115.700 -0.008 0.000 2.589 65 S HA 0.087 4.552 4.470 -0.008 0.000 0.265 65 S C 1.023 175.539 174.600 -0.139 0.000 1.342 65 S CA -0.199 57.956 58.200 -0.075 0.000 1.005 65 S CB 1.184 64.295 63.200 -0.148 0.000 0.909 65 S HN 1.022 nan 8.310 nan 0.000 0.555 66 V N 1.321 121.120 119.914 -0.191 0.000 3.078 66 V HA -0.110 4.005 4.120 -0.008 0.000 0.265 66 V C 1.649 177.678 176.094 -0.109 0.000 1.122 66 V CA 1.693 63.894 62.300 -0.165 0.000 1.141 66 V CB -1.362 30.343 31.823 -0.196 0.000 0.735 66 V HN 0.967 nan 8.190 nan 0.000 0.498 67 H N -0.636 118.452 119.070 0.029 0.000 2.539 67 H HA 0.349 4.900 4.556 -0.008 0.000 0.269 67 H C 1.526 176.928 175.328 0.124 0.000 0.980 67 H CA 0.354 56.471 56.048 0.115 0.000 1.152 67 H CB 0.495 30.375 29.762 0.196 0.000 1.407 67 H HN 0.515 nan 8.280 nan 0.000 0.564 68 G N 0.172 109.018 108.800 0.077 0.000 2.167 68 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.194 68 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.194 68 G C -0.901 173.682 174.900 -0.528 0.000 1.027 68 G CA -0.427 44.554 45.100 -0.198 0.000 0.717 68 G HN 0.247 nan 8.290 nan 0.000 0.501 69 W N -0.751 120.603 121.300 0.090 0.000 2.883 69 W HA 0.640 5.295 4.660 -0.009 0.000 0.335 69 W C 0.483 177.139 176.519 0.228 0.000 1.083 69 W CA -1.151 56.306 57.345 0.188 0.000 1.233 69 W CB 1.263 30.896 29.460 0.290 0.000 1.412 69 W HN 0.278 nan 8.180 nan 0.000 0.490 70 c N 2.502 121.257 118.600 0.257 0.000 2.539 70 c HA 0.946 5.511 4.570 -0.008 0.000 0.392 70 c C 0.879 174.856 174.090 -0.188 0.000 1.269 70 c CA 0.289 56.654 56.329 0.060 0.000 2.250 70 c CB -0.085 42.443 42.510 0.029 0.000 2.584 70 c HN 0.852 nan 8.230 nan 0.000 0.589 71 G N 1.063 109.506 108.800 -0.594 0.000 2.328 71 G HA2 0.569 4.524 3.960 -0.008 0.000 0.295 71 G HA3 0.569 4.524 3.960 -0.008 0.000 0.295 71 G C -0.966 173.447 174.900 -0.811 0.000 1.413 71 G CA 0.039 44.479 45.100 -1.101 0.000 0.817 71 G HN 1.048 nan 8.290 nan 0.000 0.546 72 G N -1.805 106.666 108.800 -0.547 0.000 2.537 72 G HA2 0.987 4.942 3.960 -0.008 0.000 0.323 72 G HA3 0.987 4.942 3.960 -0.008 0.000 0.323 72 G C 0.444 175.328 174.900 -0.027 0.000 1.207 72 G CA 0.295 45.276 45.100 -0.199 0.000 0.976 72 G HN 2.344 nan 8.290 nan 0.000 0.487 73 G N -0.150 108.677 108.800 0.045 0.000 2.707 73 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.686 73 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.686 73 G C 0.564 175.541 174.900 0.128 0.000 1.315 73 G CA 0.224 45.375 45.100 0.086 0.000 0.832 73 G HN 0.796 nan 8.290 nan 0.000 0.573 74 N N 0.550 119.303 118.700 0.087 0.000 2.091 74 N HA -0.116 4.619 4.740 -0.008 0.000 0.193 74 N C 1.837 177.383 175.510 0.060 0.000 1.021 74 N CA 2.411 55.501 53.050 0.066 0.000 0.862 74 N CB -0.315 38.196 38.487 0.040 0.000 1.018 74 N HN 0.839 nan 8.380 nan 0.000 0.429 75 D N -1.240 119.199 120.400 0.065 0.000 2.228 75 D HA -0.202 4.432 4.640 -0.008 0.000 0.203 75 D C 0.916 177.139 176.300 -0.129 0.000 0.988 75 D CA 1.205 55.187 54.000 -0.031 0.000 0.864 75 D CB -0.296 40.475 40.800 -0.049 0.000 0.928 75 D HN 0.457 nan 8.370 nan 0.000 0.469 76 Y N -0.691 119.599 120.300 -0.016 0.000 2.558 76 Y HA 0.255 4.800 4.550 -0.008 0.000 0.273 76 Y C 1.863 177.745 175.900 -0.031 0.000 1.100 76 Y CA -0.141 57.945 58.100 -0.024 0.000 1.276 76 Y CB 0.381 38.835 38.460 -0.010 0.000 1.196 76 Y HN 0.114 nan 8.280 nan 0.000 0.527 77 c N -1.064 117.629 118.600 0.156 0.000 3.065 77 c HA 0.290 4.855 4.570 -0.008 0.000 0.285 77 c C 0.803 174.936 174.090 0.071 0.000 1.257 77 c CA -0.239 56.154 56.329 0.106 0.000 1.691 77 c CB -0.570 42.009 42.510 0.115 0.000 2.089 77 c HN 0.109 nan 8.230 nan 0.000 0.630 78 S N 1.104 116.832 115.700 0.047 0.000 2.480 78 S HA 0.521 4.986 4.470 -0.008 0.000 0.286 78 S C 0.635 175.242 174.600 0.013 0.000 1.180 78 S CA -0.254 57.966 58.200 0.033 0.000 1.075 78 S CB 0.960 64.175 63.200 0.026 0.000 0.996 78 S HN 0.626 nan 8.310 nan 0.000 0.487 79 G N 1.935 110.747 108.800 0.020 0.000 2.391 79 G HA2 0.138 4.093 3.960 -0.008 0.000 0.231 79 G HA3 0.138 4.093 3.960 -0.008 0.000 0.231 79 G C 0.711 175.607 174.900 -0.006 0.000 1.107 79 G CA 0.370 45.477 45.100 0.013 0.000 0.863 79 G HN 1.033 nan 8.290 nan 0.000 0.482 80 S N 0.648 116.341 115.700 -0.012 0.000 1.906 80 S HA -0.269 4.196 4.470 -0.008 0.000 0.229 80 S C 1.882 176.446 174.600 -0.061 0.000 1.003 80 S CA 2.168 60.352 58.200 -0.027 0.000 1.559 80 S CB -0.972 62.216 63.200 -0.019 0.000 2.023 80 S HN 0.772 nan 8.310 nan 0.000 0.555 81 K N 0.339 120.695 120.400 -0.073 0.000 2.365 81 K HA 0.233 4.548 4.320 -0.008 0.000 0.197 81 K C 0.610 177.134 176.600 -0.127 0.000 1.042 81 K CA 0.769 56.976 56.287 -0.132 0.000 0.987 81 K CB 0.280 32.706 32.500 -0.123 0.000 0.779 81 K HN 0.593 nan 8.250 nan 0.000 0.484 82 c N 1.327 119.887 118.600 -0.067 0.000 2.329 82 c HA 0.213 4.778 4.570 -0.008 0.000 0.329 82 c C 1.397 175.454 174.090 -0.055 0.000 1.275 82 c CA -0.666 55.630 56.329 -0.054 0.000 1.726 82 c CB 0.722 43.230 42.510 -0.004 0.000 2.291 82 c HN 0.644 nan 8.230 nan 0.000 0.514 83 Q N 3.867 123.608 119.800 -0.099 0.000 2.324 83 Q HA 0.216 4.551 4.340 -0.008 0.000 0.207 83 Q C -0.395 175.632 176.000 0.046 0.000 0.928 83 Q CA 0.668 56.443 55.803 -0.046 0.000 0.890 83 Q CB 0.265 28.964 28.738 -0.064 0.000 1.001 83 Q HN 0.866 nan 8.270 nan 0.000 0.517 84 Y N -3.356 116.897 120.300 -0.079 0.000 2.689 84 Y HA 0.544 5.089 4.550 -0.009 0.000 0.333 84 Y C -0.810 174.940 175.900 -0.250 0.000 1.208 84 Y CA -1.772 56.234 58.100 -0.157 0.000 1.055 84 Y CB 0.759 39.109 38.460 -0.184 0.000 1.304 84 Y HN 0.007 nan 8.280 nan 0.000 0.455 85 R N -0.814 119.535 120.500 -0.252 0.000 3.416 85 R HA -0.165 4.170 4.340 -0.008 0.000 0.263 85 R C -1.178 175.087 176.300 -0.059 0.000 1.053 85 R CA 0.804 56.473 56.100 -0.718 0.000 0.705 85 R CB -2.299 27.553 30.300 -0.747 0.000 1.124 85 R HN 0.664 nan 8.270 nan 0.000 0.444 86 c N 1.274 119.948 118.600 0.122 0.000 2.499 86 c HA 0.401 4.966 4.570 -0.008 0.000 0.386 86 c C 0.906 175.169 174.090 0.289 0.000 1.293 86 c CA -0.183 56.250 56.329 0.173 0.000 1.884 86 c CB 0.657 43.240 42.510 0.122 0.000 2.509 86 c HN 0.523 nan 8.230 nan 0.000 0.566 87 S N 1.846 117.686 115.700 0.234 0.000 2.385 87 S HA 0.510 4.975 4.470 -0.008 0.000 0.191 87 S C -0.207 174.475 174.600 0.138 0.000 1.196 87 S CA -0.496 57.836 58.200 0.221 0.000 1.178 87 S CB 0.826 64.223 63.200 0.328 0.000 1.258 87 S HN 0.750 nan 8.310 nan 0.000 0.430 88 S N 1.081 116.844 115.700 0.106 0.000 2.571 88 S HA 0.204 4.669 4.470 -0.008 0.000 0.205 88 S C 0.472 175.110 174.600 0.063 0.000 0.865 88 S CA 0.416 58.661 58.200 0.074 0.000 1.315 88 S CB -0.121 63.120 63.200 0.069 0.000 0.952 88 S HN 0.908 nan 8.310 nan 0.000 0.363 89 S N 0.000 115.744 115.700 0.073 0.000 2.498 89 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 89 S CA 0.000 58.242 58.200 0.070 0.000 1.107 89 S CB 0.000 63.235 63.200 0.058 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517