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 2wgc_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QSGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDA 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 0.000 176.242 176.300 -0.097 0.000 0.893 2 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 2 R CB 0.000 30.177 30.300 -0.206 0.000 0.687 3 c N -1.374 117.159 118.600 -0.111 0.000 2.771 3 c HA 0.973 5.590 4.570 0.079 0.000 0.333 3 c C 1.113 175.156 174.090 -0.078 0.000 1.267 3 c CA 0.444 56.730 56.329 -0.072 0.000 1.721 3 c CB 1.035 43.518 42.510 -0.044 0.000 2.222 3 c HN 1.281 nan 8.230 nan 0.000 0.485 4 G N 1.081 109.845 108.800 -0.061 0.000 2.539 4 G HA2 -0.288 3.720 3.960 0.079 0.000 0.256 4 G HA3 -0.288 3.720 3.960 0.079 0.000 0.256 4 G C 0.630 175.497 174.900 -0.055 0.000 1.233 4 G CA 1.154 46.219 45.100 -0.058 0.000 0.936 4 G HN 1.531 nan 8.290 nan 0.000 0.571 5 E N -0.036 120.133 120.200 -0.051 0.000 2.209 5 E HA -0.165 4.232 4.350 0.079 0.000 0.196 5 E C 2.202 178.776 176.600 -0.044 0.000 0.993 5 E CA 2.194 58.569 56.400 -0.041 0.000 0.819 5 E CB -0.163 29.517 29.700 -0.034 0.000 0.745 5 E HN 0.570 nan 8.360 nan 0.000 0.477 6 Q N -0.648 119.115 119.800 -0.061 0.000 2.424 6 Q HA 0.177 4.564 4.340 0.079 0.000 0.204 6 Q C 1.348 177.298 176.000 -0.082 0.000 0.933 6 Q CA 1.007 56.765 55.803 -0.075 0.000 0.929 6 Q CB 0.909 29.573 28.738 -0.123 0.000 1.037 6 Q HN 0.329 nan 8.270 nan 0.000 0.511 7 G N -0.934 107.821 108.800 -0.076 0.000 3.863 7 G HA2 0.164 4.171 3.960 0.079 0.000 0.290 7 G HA3 0.164 4.171 3.960 0.079 0.000 0.290 7 G C -0.192 174.681 174.900 -0.045 0.000 1.018 7 G CA -0.047 45.014 45.100 -0.065 0.000 0.824 7 G HN 0.056 nan 8.290 nan 0.000 0.507 8 S N 0.185 115.861 115.700 -0.040 0.000 3.628 8 S HA -0.249 4.268 4.470 0.079 0.000 0.373 8 S C 1.035 175.617 174.600 -0.030 0.000 0.968 8 S CA 1.137 59.319 58.200 -0.030 0.000 1.215 8 S CB -1.944 61.242 63.200 -0.023 0.000 0.912 8 S HN 0.906 nan 8.310 nan 0.000 0.495 9 N N -1.785 116.894 118.700 -0.036 0.000 2.741 9 N HA -0.236 4.551 4.740 0.079 0.000 0.251 9 N C -0.125 175.361 175.510 -0.039 0.000 1.112 9 N CA 0.988 54.015 53.050 -0.038 0.000 0.750 9 N CB -0.752 37.715 38.487 -0.032 0.000 1.119 9 N HN 0.594 nan 8.380 nan 0.000 0.561 10 M N 1.297 120.874 119.600 -0.039 0.000 2.242 10 M HA 0.194 4.721 4.480 0.079 0.000 0.344 10 M C 0.188 176.463 176.300 -0.041 0.000 1.140 10 M CA 0.733 56.011 55.300 -0.036 0.000 1.160 10 M CB 0.673 33.253 32.600 -0.034 0.000 1.491 10 M HN 0.008 nan 8.290 nan 0.000 0.459 11 E N 1.704 121.881 120.200 -0.037 0.000 2.207 11 E HA 0.381 4.779 4.350 0.079 0.000 0.270 11 E C -1.122 175.461 176.600 -0.028 0.000 0.927 11 E CA -0.909 55.466 56.400 -0.041 0.000 0.799 11 E CB 1.323 30.991 29.700 -0.053 0.000 1.172 11 E HN 0.647 nan 8.360 nan 0.000 0.404 12 c N 3.362 121.946 118.600 -0.026 0.000 2.605 12 c HA 0.314 4.931 4.570 0.079 0.000 0.404 12 c C -1.793 172.293 174.090 -0.007 0.000 1.284 12 c CA -1.192 55.127 56.329 -0.017 0.000 2.199 12 c CB -0.739 41.758 42.510 -0.022 0.000 2.647 12 c HN 0.573 nan 8.230 nan 0.000 0.604 13 P HA 0.221 nan 4.420 nan 0.000 0.276 13 P C -0.489 176.824 177.300 0.021 0.000 1.244 13 P CA -0.143 62.963 63.100 0.011 0.000 0.801 13 P CB 0.133 31.837 31.700 0.007 0.000 1.006 14 N N 1.022 119.746 118.700 0.040 0.000 2.727 14 N HA -0.211 4.576 4.740 0.079 0.000 0.249 14 N C -0.496 175.055 175.510 0.068 0.000 1.048 14 N CA 0.324 53.406 53.050 0.054 0.000 0.714 14 N CB -1.746 36.760 38.487 0.032 0.000 0.959 14 N HN 0.512 nan 8.380 nan 0.000 0.544 15 N N -1.830 116.924 118.700 0.090 0.000 2.708 15 N HA -0.225 4.562 4.740 0.079 0.000 0.251 15 N C -0.561 174.981 175.510 0.054 0.000 1.017 15 N CA 0.699 53.811 53.050 0.103 0.000 0.742 15 N CB -0.502 38.099 38.487 0.189 0.000 0.943 15 N HN 0.314 nan 8.380 nan 0.000 0.539 16 L N 0.737 121.969 121.223 0.014 0.000 2.426 16 L HA 0.116 4.503 4.340 0.079 0.000 0.271 16 L C 0.737 177.590 176.870 -0.028 0.000 1.169 16 L CA -0.139 54.684 54.840 -0.029 0.000 0.836 16 L CB 0.804 42.826 42.059 -0.062 0.000 1.112 16 L HN 0.233 nan 8.230 nan 0.000 0.465 17 c N 1.922 120.499 118.600 -0.039 0.000 2.466 17 c HA 0.301 4.918 4.570 0.079 0.000 0.379 17 c C 0.491 174.598 174.090 0.029 0.000 1.251 17 c CA -1.218 55.101 56.329 -0.017 0.000 2.263 17 c CB 0.532 43.020 42.510 -0.036 0.000 2.511 17 c HN 0.852 nan 8.230 nan 0.000 0.573 18 c N 4.331 122.946 118.600 0.024 0.000 2.223 18 c HA 0.507 5.124 4.570 0.079 0.000 0.324 18 c C 1.071 175.185 174.090 0.040 0.000 1.196 18 c CA -0.285 56.076 56.329 0.053 0.000 1.628 18 c CB -1.609 40.896 42.510 -0.008 0.000 2.229 18 c HN 1.114 nan 8.230 nan 0.000 0.486 19 S N 4.607 120.380 115.700 0.122 0.000 2.592 19 S HA -0.013 4.504 4.470 0.079 0.000 0.256 19 S C 1.202 175.714 174.600 -0.148 0.000 1.369 19 S CA 0.303 58.471 58.200 -0.053 0.000 0.984 19 S CB 0.467 63.576 63.200 -0.152 0.000 0.919 19 S HN 0.880 nan 8.310 nan 0.000 0.576 20 Q N -0.103 119.486 119.800 -0.353 0.000 2.226 20 Q HA -0.161 4.227 4.340 0.079 0.000 0.204 20 Q C 1.364 177.131 176.000 -0.388 0.000 0.975 20 Q CA 1.672 57.220 55.803 -0.426 0.000 0.866 20 Q CB -0.793 27.601 28.738 -0.573 0.000 0.915 20 Q HN 0.915 nan 8.270 nan 0.000 0.440 21 Y N 0.630 120.946 120.300 0.027 0.000 2.561 21 Y HA 0.170 4.768 4.550 0.079 0.000 0.291 21 Y C 1.417 177.286 175.900 -0.052 0.000 1.141 21 Y CA 0.107 58.257 58.100 0.083 0.000 1.303 21 Y CB 0.449 39.063 38.460 0.257 0.000 1.015 21 Y HN 0.355 nan 8.280 nan 0.000 0.547 22 G N -0.790 108.003 108.800 -0.012 0.000 2.131 22 G HA2 -0.263 3.744 3.960 0.079 0.000 0.201 22 G HA3 -0.263 3.744 3.960 0.079 0.000 0.201 22 G C -0.627 174.073 174.900 -0.334 0.000 1.000 22 G CA -0.574 44.410 45.100 -0.192 0.000 0.680 22 G HN 0.319 nan 8.290 nan 0.000 0.514 23 Y N -0.730 119.649 120.300 0.132 0.000 2.468 23 Y HA 0.639 5.236 4.550 0.079 0.000 0.342 23 Y C 0.935 176.972 175.900 0.228 0.000 1.021 23 Y CA -1.131 57.076 58.100 0.178 0.000 1.079 23 Y CB 1.519 40.125 38.460 0.243 0.000 1.226 23 Y HN 0.226 nan 8.280 nan 0.000 0.460 24 c N 2.065 120.814 118.600 0.248 0.000 2.330 24 c HA 0.909 5.526 4.570 0.079 0.000 0.344 24 c C 0.841 174.728 174.090 -0.338 0.000 1.273 24 c CA -0.164 56.178 56.329 0.022 0.000 1.879 24 c CB -0.211 42.289 42.510 -0.017 0.000 2.376 24 c HN 1.056 nan 8.230 nan 0.000 0.534 25 G N 2.503 110.904 108.800 -0.664 0.000 2.500 25 G HA2 0.643 4.650 3.960 0.079 0.000 0.299 25 G HA3 0.643 4.650 3.960 0.079 0.000 0.299 25 G C -1.944 172.597 174.900 -0.598 0.000 1.242 25 G CA -0.360 44.126 45.100 -1.023 0.000 0.859 25 G HN 0.478 nan 8.290 nan 0.000 0.481 26 M N -0.287 119.026 119.600 -0.478 0.000 2.484 26 M HA 0.768 5.295 4.480 0.079 0.000 0.289 26 M C 0.021 176.337 176.300 0.026 0.000 1.206 26 M CA 0.412 55.639 55.300 -0.121 0.000 0.892 26 M CB 1.648 34.223 32.600 -0.042 0.000 1.712 26 M HN 2.421 nan 8.290 nan 0.000 0.462 27 G N 1.435 110.285 108.800 0.084 0.000 2.371 27 G HA2 0.226 4.233 3.960 0.079 0.000 0.663 27 G HA3 0.226 4.233 3.960 0.079 0.000 0.663 27 G C 0.232 175.006 174.900 -0.210 0.000 1.311 27 G CA -0.147 45.034 45.100 0.135 0.000 0.985 27 G HN 1.257 nan 8.290 nan 0.000 0.566 28 G N -0.703 108.010 108.800 -0.145 0.000 2.442 28 G HA2 -0.075 3.932 3.960 0.079 0.000 0.219 28 G HA3 -0.075 3.932 3.960 0.079 0.000 0.219 28 G C 1.235 175.931 174.900 -0.341 0.000 1.141 28 G CA 2.052 46.910 45.100 -0.403 0.000 0.763 28 G HN 0.684 nan 8.290 nan 0.000 0.554 29 D N -0.220 120.075 120.400 -0.174 0.000 2.117 29 D HA -0.077 4.611 4.640 0.079 0.000 0.197 29 D C 2.092 178.146 176.300 -0.411 0.000 0.987 29 D CA 0.987 54.817 54.000 -0.284 0.000 0.829 29 D CB -0.164 40.421 40.800 -0.359 0.000 0.961 29 D HN 0.489 nan 8.370 nan 0.000 0.460 30 Y N -0.296 119.870 120.300 -0.223 0.000 2.343 30 Y HA 0.045 4.643 4.550 0.080 0.000 0.294 30 Y C 2.613 178.316 175.900 -0.329 0.000 1.122 30 Y CA 0.387 58.360 58.100 -0.212 0.000 1.173 30 Y CB -0.325 38.054 38.460 -0.136 0.000 1.077 30 Y HN 0.012 nan 8.280 nan 0.000 0.542 31 c N -0.233 118.128 118.600 -0.399 0.000 2.563 31 c HA 0.332 4.949 4.570 0.079 0.000 0.268 31 c C 2.045 175.623 174.090 -0.853 0.000 1.365 31 c CA 0.026 55.926 56.329 -0.715 0.000 1.754 31 c CB -1.416 40.468 42.510 -1.044 0.000 1.932 31 c HN 0.559 nan 8.230 nan 0.000 0.536 32 G N 0.616 108.932 108.800 -0.806 0.000 2.529 32 G HA2 0.168 4.176 3.960 0.079 0.000 0.234 32 G HA3 0.168 4.176 3.960 0.079 0.000 0.234 32 G C 0.137 174.937 174.900 -0.166 0.000 1.527 32 G CA -0.276 44.619 45.100 -0.341 0.000 1.062 32 G HN 0.341 nan 8.290 nan 0.000 0.558 33 K N 0.689 121.042 120.400 -0.078 0.000 2.530 33 K HA 0.165 4.533 4.320 0.079 0.000 0.280 33 K C 1.099 177.622 176.600 -0.129 0.000 1.004 33 K CA 1.246 57.492 56.287 -0.069 0.000 1.071 33 K CB -0.009 32.468 32.500 -0.038 0.000 0.876 33 K HN 1.423 nan 8.250 nan 0.000 0.487 34 G N 3.087 111.819 108.800 -0.115 0.000 2.217 34 G HA2 -0.310 3.697 3.960 0.079 0.000 0.246 34 G HA3 -0.310 3.697 3.960 0.079 0.000 0.246 34 G C 0.546 175.361 174.900 -0.142 0.000 0.990 34 G CA 0.072 45.082 45.100 -0.149 0.000 0.627 34 G HN 0.882 nan 8.290 nan 0.000 0.522 35 c N 1.349 119.871 118.600 -0.129 0.000 2.378 35 c HA 0.309 4.926 4.570 0.079 0.000 0.395 35 c C 2.055 176.098 174.090 -0.078 0.000 1.476 35 c CA 1.532 57.797 56.329 -0.107 0.000 1.541 35 c CB 0.020 42.462 42.510 -0.113 0.000 2.524 35 c HN 0.663 nan 8.230 nan 0.000 0.595 36 Q N 3.201 122.959 119.800 -0.070 0.000 2.304 36 Q HA 0.166 4.553 4.340 0.079 0.000 0.204 36 Q C 0.613 176.575 176.000 -0.063 0.000 0.936 36 Q CA 0.857 56.622 55.803 -0.063 0.000 0.878 36 Q CB 0.172 28.872 28.738 -0.063 0.000 0.983 36 Q HN 0.972 nan 8.270 nan 0.000 0.516 37 N N -1.734 116.926 118.700 -0.066 0.000 3.020 37 N HA 0.475 5.262 4.740 0.079 0.000 0.248 37 N C -0.228 175.232 175.510 -0.083 0.000 1.480 37 N CA -0.258 52.735 53.050 -0.095 0.000 0.874 37 N CB 1.758 40.181 38.487 -0.107 0.000 1.433 37 N HN 0.137 nan 8.380 nan 0.000 0.530 38 G N -0.290 108.433 108.800 -0.128 0.000 2.615 38 G HA2 0.040 4.047 3.960 0.079 0.000 0.218 38 G HA3 0.040 4.047 3.960 0.079 0.000 0.218 38 G C 0.048 174.985 174.900 0.061 0.000 1.339 38 G CA -0.048 45.025 45.100 -0.046 0.000 0.884 38 G HN 1.304 nan 8.290 nan 0.000 0.559 39 A N -0.493 122.390 122.820 0.106 0.000 2.863 39 A HA 0.424 4.791 4.320 0.079 0.000 0.246 39 A C 1.289 178.950 177.584 0.129 0.000 1.772 39 A CA 1.069 53.187 52.037 0.135 0.000 1.456 39 A CB -1.528 17.552 19.000 0.134 0.000 0.930 39 A HN 1.598 nan 8.150 nan 0.000 0.630 40 c N -0.216 118.433 118.600 0.081 0.000 2.634 40 c HA -0.026 4.591 4.570 0.079 0.000 0.417 40 c C 1.512 175.744 174.090 0.236 0.000 1.334 40 c CA -0.328 56.037 56.329 0.061 0.000 1.829 40 c CB -0.773 41.756 42.510 0.032 0.000 2.665 40 c HN 0.838 nan 8.230 nan 0.000 0.614 41 W N 1.289 122.600 121.300 0.017 0.000 2.363 41 W HA -0.005 4.699 4.660 0.074 0.000 0.296 41 W C 1.329 177.857 176.519 0.015 0.000 1.212 41 W CA 0.869 58.223 57.345 0.014 0.000 1.260 41 W CB -1.263 28.206 29.460 0.016 0.000 1.131 41 W HN 0.507 nan 8.180 nan 0.000 0.530 42 T N 1.439 116.134 114.554 0.235 0.000 2.910 42 T HA 0.278 4.676 4.350 0.079 0.000 0.323 42 T C 0.224 175.008 174.700 0.139 0.000 1.091 42 T CA -0.329 61.865 62.100 0.157 0.000 0.960 42 T CB 0.595 69.539 68.868 0.126 0.000 1.024 42 T HN -0.252 nan 8.240 nan 0.000 0.509 43 S N 4.232 120.021 115.700 0.149 0.000 2.561 43 S HA 0.037 4.554 4.470 0.079 0.000 0.294 43 S C 0.951 175.648 174.600 0.161 0.000 1.294 43 S CA -0.258 58.031 58.200 0.147 0.000 1.055 43 S CB 0.401 63.691 63.200 0.150 0.000 0.819 43 S HN 0.427 nan 8.310 nan 0.000 0.503 44 K N 1.922 122.382 120.400 0.101 0.000 2.149 44 K HA 0.275 4.642 4.320 0.079 0.000 0.245 44 K C 0.437 177.063 176.600 0.043 0.000 1.024 44 K CA -0.367 55.952 56.287 0.053 0.000 0.899 44 K CB 0.316 32.824 32.500 0.012 0.000 1.038 44 K HN 0.434 nan 8.250 nan 0.000 0.496 45 R N -0.046 120.442 120.500 -0.021 0.000 2.573 45 R HA 0.443 4.830 4.340 0.079 0.000 0.272 45 R C 0.239 176.512 176.300 -0.045 0.000 1.009 45 R CA -0.463 55.579 56.100 -0.098 0.000 1.059 45 R CB 0.481 30.711 30.300 -0.118 0.000 1.112 45 R HN 0.978 nan 8.270 nan 0.000 0.517 46 c N -3.083 115.490 118.600 -0.045 0.000 3.272 46 c HA 0.814 5.431 4.570 0.079 0.000 0.363 46 c C 0.906 174.992 174.090 -0.006 0.000 1.514 46 c CA -0.323 56.001 56.329 -0.008 0.000 1.185 46 c CB 0.689 43.214 42.510 0.025 0.000 1.716 46 c HN 1.026 nan 8.230 nan 0.000 0.440 47 G N 1.458 110.262 108.800 0.006 0.000 2.564 47 G HA2 -0.160 3.847 3.960 0.079 0.000 0.309 47 G HA3 -0.160 3.847 3.960 0.079 0.000 0.309 47 G C 0.961 175.860 174.900 -0.001 0.000 1.320 47 G CA 1.284 46.388 45.100 0.007 0.000 0.941 47 G HN 2.104 nan 8.290 nan 0.000 0.543 48 S N -0.666 115.034 115.700 0.001 0.000 2.393 48 S HA -0.306 4.211 4.470 0.079 0.000 0.234 48 S C 2.253 176.851 174.600 -0.003 0.000 1.064 48 S CA 2.589 60.789 58.200 -0.001 0.000 1.088 48 S CB -0.412 62.789 63.200 0.001 0.000 0.939 48 S HN 0.687 nan 8.310 nan 0.000 0.448 49 Q N 0.781 120.578 119.800 -0.005 0.000 2.170 49 Q HA 0.188 4.575 4.340 0.079 0.000 0.203 49 Q C 1.399 177.384 176.000 -0.024 0.000 0.976 49 Q CA 1.333 57.128 55.803 -0.013 0.000 0.858 49 Q CB -0.212 28.510 28.738 -0.028 0.000 0.907 49 Q HN 0.638 nan 8.270 nan 0.000 0.433 50 A N -0.941 121.863 122.820 -0.026 0.000 2.855 50 A HA 0.577 4.944 4.320 0.079 0.000 0.301 50 A C 0.690 178.264 177.584 -0.016 0.000 1.076 50 A CA 0.045 52.066 52.037 -0.026 0.000 1.004 50 A CB -0.439 18.539 19.000 -0.038 0.000 1.152 50 A HN 0.263 nan 8.150 nan 0.000 0.531 51 G N -0.879 107.914 108.800 -0.011 0.000 2.246 51 G HA2 0.142 4.149 3.960 0.079 0.000 0.273 51 G HA3 0.142 4.149 3.960 0.079 0.000 0.273 51 G C 1.467 176.363 174.900 -0.007 0.000 1.055 51 G CA 0.915 46.011 45.100 -0.008 0.000 0.851 51 G HN 2.275 nan 8.290 nan 0.000 0.500 52 G N -1.810 106.987 108.800 -0.005 0.000 2.176 52 G HA2 0.176 4.183 3.960 0.079 0.000 0.253 52 G HA3 0.176 4.183 3.960 0.079 0.000 0.253 52 G C 0.947 175.845 174.900 -0.003 0.000 0.979 52 G CA 1.083 46.181 45.100 -0.003 0.000 0.641 52 G HN 2.352 nan 8.290 nan 0.000 0.530 53 A N 0.597 123.413 122.820 -0.006 0.000 2.561 53 A HA 0.524 4.891 4.320 0.079 0.000 0.251 53 A C 0.874 178.457 177.584 -0.003 0.000 1.062 53 A CA 1.741 53.773 52.037 -0.008 0.000 0.761 53 A CB 0.095 19.087 19.000 -0.013 0.000 0.986 53 A HN 1.200 nan 8.150 nan 0.000 0.510 54 T N 2.045 116.597 114.554 -0.004 0.000 2.882 54 T HA 0.381 4.778 4.350 0.079 0.000 0.287 54 T C 0.141 174.834 174.700 -0.012 0.000 1.014 54 T CA -0.348 61.752 62.100 -0.001 0.000 1.049 54 T CB 0.031 68.899 68.868 -0.001 0.000 1.001 54 T HN 0.742 nan 8.240 nan 0.000 0.525 55 c N 5.032 123.626 118.600 -0.009 0.000 2.365 55 c HA 0.608 5.225 4.570 0.079 0.000 0.351 55 c C -2.075 171.958 174.090 -0.096 0.000 1.240 55 c CA -1.150 55.155 56.329 -0.041 0.000 2.062 55 c CB 0.537 43.042 42.510 -0.008 0.000 2.387 55 c HN 0.724 nan 8.230 nan 0.000 0.537 56 P HA 0.362 nan 4.420 nan 0.000 0.279 56 P C -0.249 176.820 177.300 -0.385 0.000 1.252 56 P CA -0.081 62.895 63.100 -0.208 0.000 0.811 56 P CB 0.321 31.901 31.700 -0.200 0.000 1.035 57 N N 0.406 118.945 118.700 -0.269 0.000 2.800 57 N HA -0.207 4.580 4.740 0.079 0.000 0.250 57 N C -0.313 175.153 175.510 -0.072 0.000 1.078 57 N CA 0.728 53.635 53.050 -0.239 0.000 0.804 57 N CB -2.063 36.146 38.487 -0.465 0.000 1.135 57 N HN 0.457 nan 8.380 nan 0.000 0.565 58 N N -1.846 116.834 118.700 -0.034 0.000 2.782 58 N HA -0.207 4.580 4.740 0.079 0.000 0.251 58 N C -0.708 174.953 175.510 0.251 0.000 1.101 58 N CA 1.139 54.264 53.050 0.124 0.000 0.764 58 N CB -1.665 36.929 38.487 0.179 0.000 1.122 58 N HN 0.704 nan 8.380 nan 0.000 0.561 59 H N -0.593 118.404 119.070 -0.123 0.000 2.757 59 H HA 0.172 4.768 4.556 0.068 0.000 0.370 59 H C 0.505 175.807 175.328 -0.043 0.000 1.172 59 H CA -0.123 55.690 56.048 -0.391 0.000 1.426 59 H CB 0.800 30.255 29.762 -0.513 0.000 1.438 59 H HN 0.130 nan 8.280 nan 0.000 0.612 60 c N 2.084 120.788 118.600 0.173 0.000 2.452 60 c HA 0.092 4.709 4.570 0.079 0.000 0.379 60 c C 0.747 174.969 174.090 0.220 0.000 1.275 60 c CA -0.600 55.873 56.329 0.240 0.000 2.056 60 c CB -0.227 42.484 42.510 0.336 0.000 2.506 60 c HN 0.727 nan 8.230 nan 0.000 0.560 61 c N 5.472 124.181 118.600 0.183 0.000 2.225 61 c HA 0.495 5.113 4.570 0.079 0.000 0.328 61 c C 1.012 175.205 174.090 0.172 0.000 1.187 61 c CA -0.345 56.090 56.329 0.175 0.000 1.665 61 c CB -1.543 41.030 42.510 0.105 0.000 2.253 61 c HN 1.055 nan 8.230 nan 0.000 0.497 62 S N 4.588 120.431 115.700 0.238 0.000 2.576 62 S HA 0.050 4.567 4.470 0.079 0.000 0.272 62 S C 1.282 175.895 174.600 0.021 0.000 1.352 62 S CA 0.330 58.587 58.200 0.095 0.000 1.021 62 S CB 0.681 63.879 63.200 -0.003 0.000 0.887 62 S HN 0.896 nan 8.310 nan 0.000 0.542 63 Q N 0.845 120.567 119.800 -0.130 0.000 2.234 63 Q HA -0.196 4.191 4.340 0.079 0.000 0.206 63 Q C 1.109 176.977 176.000 -0.220 0.000 0.980 63 Q CA 1.786 57.452 55.803 -0.229 0.000 0.869 63 Q CB -0.785 27.725 28.738 -0.381 0.000 0.912 63 Q HN 0.939 nan 8.270 nan 0.000 0.436 64 Y N 0.828 121.159 120.300 0.052 0.000 2.546 64 Y HA 0.211 4.807 4.550 0.076 0.000 0.287 64 Y C 1.331 177.285 175.900 0.090 0.000 1.158 64 Y CA 0.212 58.375 58.100 0.105 0.000 1.307 64 Y CB 0.395 38.965 38.460 0.184 0.000 1.036 64 Y HN 0.337 nan 8.280 nan 0.000 0.532 65 G N 0.790 109.694 108.800 0.173 0.000 2.248 65 G HA2 -0.233 3.774 3.960 0.079 0.000 0.263 65 G HA3 -0.233 3.774 3.960 0.079 0.000 0.263 65 G C -0.488 174.367 174.900 -0.075 0.000 1.082 65 G CA -0.289 44.838 45.100 0.045 0.000 0.863 65 G HN 0.484 nan 8.290 nan 0.000 0.495 66 H N -1.293 117.895 119.070 0.197 0.000 2.569 66 H HA 0.481 5.082 4.556 0.075 0.000 0.357 66 H C 0.081 175.589 175.328 0.301 0.000 1.153 66 H CA -0.271 55.920 56.048 0.237 0.000 1.193 66 H CB 1.780 31.735 29.762 0.322 0.000 1.602 66 H HN 0.269 nan 8.280 nan 0.000 0.523 67 c N 2.238 121.014 118.600 0.294 0.000 2.388 67 c HA 0.699 5.316 4.570 0.079 0.000 0.362 67 c C 1.155 175.131 174.090 -0.190 0.000 1.266 67 c CA 0.042 56.449 56.329 0.130 0.000 2.028 67 c CB 0.128 42.694 42.510 0.093 0.000 2.440 67 c HN 0.996 nan 8.230 nan 0.000 0.547 68 G N 1.585 110.114 108.800 -0.452 0.000 2.348 68 G HA2 0.603 4.610 3.960 0.079 0.000 0.296 68 G HA3 0.603 4.610 3.960 0.079 0.000 0.296 68 G C -1.925 172.538 174.900 -0.728 0.000 1.258 68 G CA -0.302 44.163 45.100 -1.058 0.000 0.868 68 G HN 0.340 nan 8.290 nan 0.000 0.488 69 F N 0.090 119.738 119.950 -0.502 0.000 2.603 69 F HA 0.867 5.394 4.527 -0.001 0.000 0.317 69 F C 0.743 176.562 175.800 0.031 0.000 1.066 69 F CA -0.199 57.702 58.000 -0.165 0.000 0.941 69 F CB 1.850 40.732 39.000 -0.196 0.000 1.291 69 F HN 1.729 nan 8.300 nan 0.000 0.472 70 G N 0.353 109.325 108.800 0.286 0.000 2.612 70 G HA2 0.370 4.377 3.960 0.079 0.000 0.686 70 G HA3 0.370 4.377 3.960 0.079 0.000 0.686 70 G C 0.458 175.485 174.900 0.212 0.000 1.274 70 G CA -0.129 45.093 45.100 0.203 0.000 0.849 70 G HN 1.215 nan 8.290 nan 0.000 0.595 71 A N -0.129 122.766 122.820 0.125 0.000 1.896 71 A HA -0.110 4.258 4.320 0.079 0.000 0.220 71 A C 2.117 179.740 177.584 0.064 0.000 1.206 71 A CA 2.793 54.877 52.037 0.080 0.000 0.647 71 A CB -0.716 18.312 19.000 0.046 0.000 0.828 71 A HN 1.175 nan 8.150 nan 0.000 0.455 72 E N -1.495 118.734 120.200 0.048 0.000 2.219 72 E HA -0.187 4.210 4.350 0.079 0.000 0.198 72 E C 1.507 177.952 176.600 -0.259 0.000 0.998 72 E CA 1.725 58.057 56.400 -0.112 0.000 0.818 72 E CB -0.347 29.240 29.700 -0.187 0.000 0.741 72 E HN 0.872 nan 8.360 nan 0.000 0.477 73 Y N -2.189 118.165 120.300 0.090 0.000 2.464 73 Y HA 0.093 4.696 4.550 0.089 0.000 0.288 73 Y C 1.945 177.906 175.900 0.103 0.000 1.133 73 Y CA 0.343 58.507 58.100 0.105 0.000 1.223 73 Y CB 0.182 38.713 38.460 0.119 0.000 1.187 73 Y HN 0.027 nan 8.280 nan 0.000 0.539 74 c N 0.053 118.808 118.600 0.259 0.000 2.799 74 c HA 0.378 4.995 4.570 0.079 0.000 0.267 74 c C 1.943 176.092 174.090 0.099 0.000 1.257 74 c CA -0.018 56.418 56.329 0.178 0.000 1.702 74 c CB -1.430 41.179 42.510 0.165 0.000 1.934 74 c HN 0.560 nan 8.230 nan 0.000 0.594 75 G N 0.711 109.557 108.800 0.076 0.000 2.529 75 G HA2 0.422 4.429 3.960 0.079 0.000 0.234 75 G HA3 0.422 4.429 3.960 0.079 0.000 0.234 75 G C 0.264 175.173 174.900 0.015 0.000 1.527 75 G CA 0.361 45.483 45.100 0.035 0.000 1.062 75 G HN 0.582 nan 8.290 nan 0.000 0.558 76 A N -1.564 121.252 122.820 -0.006 0.000 2.524 76 A HA 0.494 4.861 4.320 0.079 0.000 0.250 76 A C 1.528 179.081 177.584 -0.051 0.000 1.078 76 A CA 1.230 53.254 52.037 -0.022 0.000 0.761 76 A CB -0.673 18.311 19.000 -0.027 0.000 1.012 76 A HN 2.487 nan 8.150 nan 0.000 0.500 77 G N 0.772 109.546 108.800 -0.043 0.000 2.159 77 G HA2 -0.255 3.752 3.960 0.079 0.000 0.256 77 G HA3 -0.255 3.752 3.960 0.079 0.000 0.256 77 G C 0.789 175.663 174.900 -0.044 0.000 0.977 77 G CA 0.454 45.515 45.100 -0.065 0.000 0.652 77 G HN 2.111 nan 8.290 nan 0.000 0.531 78 c N 0.902 119.499 118.600 -0.006 0.000 2.538 78 c HA 0.410 5.027 4.570 0.079 0.000 0.408 78 c C 1.877 175.986 174.090 0.033 0.000 1.421 78 c CA 1.131 57.481 56.329 0.034 0.000 1.642 78 c CB 0.058 42.611 42.510 0.072 0.000 2.553 78 c HN 0.642 nan 8.230 nan 0.000 0.604 79 Q N 3.781 123.606 119.800 0.041 0.000 2.384 79 Q HA 0.353 4.740 4.340 0.079 0.000 0.207 79 Q C 0.778 176.805 176.000 0.046 0.000 0.904 79 Q CA 0.588 56.411 55.803 0.033 0.000 0.933 79 Q CB 0.512 29.264 28.738 0.022 0.000 1.077 79 Q HN 1.000 nan 8.270 nan 0.000 0.522 80 G N -0.942 107.898 108.800 0.067 0.000 2.489 80 G HA2 0.487 4.494 3.960 0.079 0.000 0.291 80 G HA3 0.487 4.494 3.960 0.079 0.000 0.291 80 G C -0.741 174.216 174.900 0.094 0.000 1.487 80 G CA -0.131 45.009 45.100 0.068 0.000 0.795 80 G HN 0.315 nan 8.290 nan 0.000 0.513 81 G N -0.396 108.457 108.800 0.089 0.000 2.549 81 G HA2 0.257 4.264 3.960 0.079 0.000 0.404 81 G HA3 0.257 4.264 3.960 0.079 0.000 0.404 81 G C -2.712 172.261 174.900 0.122 0.000 1.292 81 G CA 0.008 45.184 45.100 0.128 0.000 0.935 81 G HN 1.120 nan 8.290 nan 0.000 0.512 82 P HA 0.384 nan 4.420 nan 0.000 0.230 82 P C 0.585 177.943 177.300 0.095 0.000 1.791 82 P CA -0.297 62.861 63.100 0.096 0.000 1.020 82 P CB -0.566 31.183 31.700 0.083 0.000 1.977 83 c N 1.673 120.329 118.600 0.093 0.000 2.702 83 c HA 0.075 4.692 4.570 0.079 0.000 0.411 83 c C 2.410 176.539 174.090 0.065 0.000 1.286 83 c CA -0.135 56.246 56.329 0.087 0.000 1.979 83 c CB -0.397 42.161 42.510 0.079 0.000 2.728 83 c HN 0.500 nan 8.230 nan 0.000 0.652 84 R N 1.006 121.541 120.500 0.058 0.000 2.189 84 R HA 0.027 4.414 4.340 0.079 0.000 0.218 84 R C 0.739 177.061 176.300 0.037 0.000 1.074 84 R CA 0.817 56.941 56.100 0.040 0.000 0.991 84 R CB -0.053 30.267 30.300 0.034 0.000 0.883 84 R HN 0.802 nan 8.270 nan 0.000 0.457 85 A N 1.590 124.439 122.820 0.048 0.000 2.290 85 A HA 0.190 4.557 4.320 0.079 0.000 0.310 85 A C -0.815 176.821 177.584 0.088 0.000 1.202 85 A CA -0.838 51.233 52.037 0.055 0.000 0.837 85 A CB 0.546 19.581 19.000 0.059 0.000 1.139 85 A HN 0.043 nan 8.150 nan 0.000 0.509 86 D N 1.593 122.051 120.400 0.096 0.000 2.525 86 D HA 0.095 4.782 4.640 0.079 0.000 0.235 86 D C 0.178 176.654 176.300 0.294 0.000 1.137 86 D CA 1.039 55.148 54.000 0.181 0.000 0.868 86 D CB 0.521 41.341 40.800 0.034 0.000 1.180 86 D HN 0.368 nan 8.370 nan 0.000 0.465 87 I N 1.726 122.489 120.570 0.321 0.000 2.336 87 I HA 0.193 4.410 4.170 0.079 0.000 0.292 87 I C 0.801 177.038 176.117 0.200 0.000 0.991 87 I CA -0.719 60.710 61.300 0.216 0.000 1.227 87 I CB 1.119 39.192 38.000 0.122 0.000 1.366 87 I HN -0.042 nan 8.210 nan 0.000 0.466 88 K N 4.971 125.403 120.400 0.054 0.000 2.098 88 K HA 0.693 5.060 4.320 0.079 0.000 0.261 88 K C -0.505 176.011 176.600 -0.140 0.000 0.987 88 K CA -0.333 55.845 56.287 -0.183 0.000 0.916 88 K CB 1.722 34.125 32.500 -0.162 0.000 1.039 88 K HN 0.897 nan 8.250 nan 0.000 0.455 89 c N -1.636 116.831 118.600 -0.222 0.000 3.249 89 c HA 0.855 5.472 4.570 0.079 0.000 0.350 89 c C 0.360 174.364 174.090 -0.144 0.000 1.431 89 c CA -0.166 56.083 56.329 -0.133 0.000 1.209 89 c CB 0.280 42.740 42.510 -0.083 0.000 1.546 89 c HN 1.049 nan 8.230 nan 0.000 0.450 90 G N 0.985 109.727 108.800 -0.097 0.000 2.568 90 G HA2 0.116 4.123 3.960 0.079 0.000 0.222 90 G HA3 0.116 4.123 3.960 0.079 0.000 0.222 90 G C 0.733 175.589 174.900 -0.072 0.000 1.321 90 G CA 0.667 45.716 45.100 -0.085 0.000 0.893 90 G HN 2.457 nan 8.290 nan 0.000 0.569 91 S N -0.717 114.945 115.700 -0.063 0.000 2.374 91 S HA -0.189 4.328 4.470 0.079 0.000 0.227 91 S C 1.802 176.376 174.600 -0.043 0.000 1.037 91 S CA 2.311 60.483 58.200 -0.046 0.000 1.024 91 S CB -0.353 62.824 63.200 -0.038 0.000 0.861 91 S HN 0.865 nan 8.310 nan 0.000 0.456 92 Q N 1.306 121.075 119.800 -0.052 0.000 2.408 92 Q HA 0.330 4.717 4.340 0.079 0.000 0.214 92 Q C 0.053 176.014 176.000 -0.065 0.000 0.957 92 Q CA 0.326 56.100 55.803 -0.049 0.000 0.965 92 Q CB -0.185 28.522 28.738 -0.051 0.000 0.991 92 Q HN 0.445 nan 8.270 nan 0.000 0.505 93 S N -0.669 114.994 115.700 -0.062 0.000 2.779 93 S HA 0.312 4.829 4.470 0.079 0.000 0.235 93 S C 0.160 174.734 174.600 -0.044 0.000 0.764 93 S CA -0.303 57.862 58.200 -0.057 0.000 1.050 93 S CB 0.801 63.953 63.200 -0.081 0.000 1.485 93 S HN 0.500 nan 8.310 nan 0.000 0.485 94 G N 1.326 110.104 108.800 -0.037 0.000 2.369 94 G HA2 0.014 4.021 3.960 0.079 0.000 0.286 94 G HA3 0.014 4.021 3.960 0.079 0.000 0.286 94 G C 1.230 176.109 174.900 -0.036 0.000 0.938 94 G CA 0.642 45.724 45.100 -0.031 0.000 1.271 94 G HN 1.664 nan 8.290 nan 0.000 0.488 95 G N -0.322 108.452 108.800 -0.043 0.000 2.205 95 G HA2 -0.366 3.641 3.960 0.079 0.000 0.269 95 G HA3 -0.366 3.641 3.960 0.079 0.000 0.269 95 G C 0.815 175.684 174.900 -0.053 0.000 0.977 95 G CA 1.090 46.161 45.100 -0.048 0.000 0.652 95 G HN 1.218 nan 8.290 nan 0.000 0.539 96 K N -0.486 119.884 120.400 -0.050 0.000 2.591 96 K HA 0.122 4.490 4.320 0.079 0.000 0.280 96 K C 0.354 176.922 176.600 -0.054 0.000 0.964 96 K CA 0.076 56.334 56.287 -0.047 0.000 1.014 96 K CB 0.705 33.179 32.500 -0.043 0.000 0.877 96 K HN 0.145 nan 8.250 nan 0.000 0.502 97 L N 2.140 123.334 121.223 -0.050 0.000 2.322 97 L HA 0.205 4.593 4.340 0.079 0.000 0.279 97 L C 0.050 176.899 176.870 -0.036 0.000 1.036 97 L CA -0.621 54.187 54.840 -0.054 0.000 0.807 97 L CB 1.277 43.297 42.059 -0.066 0.000 1.226 97 L HN 0.724 nan 8.230 nan 0.000 0.433 98 c N 3.852 122.435 118.600 -0.028 0.000 2.604 98 c HA 0.406 5.023 4.570 0.079 0.000 0.396 98 c C -1.779 172.306 174.090 -0.008 0.000 1.282 98 c CA -0.652 55.671 56.329 -0.010 0.000 2.292 98 c CB 0.407 42.916 42.510 -0.002 0.000 2.633 98 c HN 0.628 nan 8.230 nan 0.000 0.620 99 P HA 0.223 nan 4.420 nan 0.000 0.276 99 P C -0.035 177.271 177.300 0.011 0.000 1.244 99 P CA -0.131 62.973 63.100 0.005 0.000 0.801 99 P CB 0.276 31.983 31.700 0.012 0.000 1.006 100 N N 1.424 120.132 118.700 0.014 0.000 2.725 100 N HA -0.239 4.548 4.740 0.079 0.000 0.249 100 N C -0.531 174.995 175.510 0.027 0.000 1.103 100 N CA 0.322 53.383 53.050 0.018 0.000 0.707 100 N CB -1.152 37.344 38.487 0.015 0.000 1.043 100 N HN 0.592 nan 8.380 nan 0.000 0.553 101 N N -1.714 117.010 118.700 0.041 0.000 2.741 101 N HA -0.199 4.588 4.740 0.079 0.000 0.250 101 N C -0.332 175.206 175.510 0.048 0.000 1.115 101 N CA 0.903 53.998 53.050 0.074 0.000 0.724 101 N CB -0.995 37.553 38.487 0.103 0.000 1.090 101 N HN 0.332 nan 8.380 nan 0.000 0.558 102 L N 0.512 121.745 121.223 0.016 0.000 2.453 102 L HA 0.169 4.556 4.340 0.079 0.000 0.261 102 L C 0.959 177.835 176.870 0.011 0.000 1.179 102 L CA 0.005 54.840 54.840 -0.009 0.000 0.813 102 L CB 0.687 42.722 42.059 -0.040 0.000 1.110 102 L HN 0.159 nan 8.230 nan 0.000 0.466 103 c N 0.646 119.257 118.600 0.018 0.000 2.539 103 c HA 0.263 4.880 4.570 0.079 0.000 0.392 103 c C 0.420 174.567 174.090 0.095 0.000 1.269 103 c CA -1.128 55.238 56.329 0.063 0.000 2.250 103 c CB 0.244 42.818 42.510 0.106 0.000 2.584 103 c HN 0.825 nan 8.230 nan 0.000 0.589 104 c N 4.728 123.374 118.600 0.077 0.000 2.264 104 c HA 0.536 5.153 4.570 0.079 0.000 0.322 104 c C 0.946 175.071 174.090 0.058 0.000 1.210 104 c CA -0.418 55.955 56.329 0.074 0.000 1.539 104 c CB -1.452 41.056 42.510 -0.002 0.000 2.167 104 c HN 1.111 nan 8.230 nan 0.000 0.463 105 S N 4.197 119.990 115.700 0.154 0.000 2.572 105 S HA -0.055 4.462 4.470 0.079 0.000 0.262 105 S C 1.147 175.600 174.600 -0.246 0.000 1.375 105 S CA 0.173 58.347 58.200 -0.043 0.000 0.996 105 S CB 0.392 63.555 63.200 -0.061 0.000 0.892 105 S HN 0.912 nan 8.310 nan 0.000 0.562 106 Q N -0.005 119.435 119.800 -0.601 0.000 2.181 106 Q HA -0.111 4.276 4.340 0.079 0.000 0.205 106 Q C 1.163 176.785 176.000 -0.630 0.000 0.980 106 Q CA 1.882 57.199 55.803 -0.809 0.000 0.862 106 Q CB -0.155 27.736 28.738 -1.412 0.000 0.905 106 Q HN 0.930 nan 8.270 nan 0.000 0.429 107 W N -1.227 120.101 121.300 0.048 0.000 3.290 107 W HA 0.329 5.035 4.660 0.077 0.000 0.287 107 W C 1.064 177.586 176.519 0.005 0.000 1.288 107 W CA 0.040 57.442 57.345 0.096 0.000 1.725 107 W CB 0.365 29.943 29.460 0.197 0.000 1.103 107 W HN 0.179 nan 8.180 nan 0.000 0.670 108 G N 0.091 108.882 108.800 -0.014 0.000 2.140 108 G HA2 -0.244 3.763 3.960 0.079 0.000 0.211 108 G HA3 -0.244 3.763 3.960 0.079 0.000 0.211 108 G C -0.631 173.792 174.900 -0.795 0.000 1.013 108 G CA -0.752 44.145 45.100 -0.339 0.000 0.705 108 G HN 0.135 nan 8.290 nan 0.000 0.508 109 F N -0.367 119.696 119.950 0.189 0.000 2.532 109 F HA 0.609 5.180 4.527 0.075 0.000 0.321 109 F C 0.912 176.896 175.800 0.307 0.000 1.089 109 F CA -1.167 56.980 58.000 0.245 0.000 0.926 109 F CB 1.538 40.726 39.000 0.313 0.000 1.168 109 F HN 0.124 nan 8.300 nan 0.000 0.459 110 c N 2.177 120.969 118.600 0.319 0.000 2.514 110 c HA 0.807 5.425 4.570 0.079 0.000 0.392 110 c C 0.753 174.784 174.090 -0.099 0.000 1.294 110 c CA -0.088 56.318 56.329 0.127 0.000 1.957 110 c CB -0.542 42.006 42.510 0.064 0.000 2.541 110 c HN 1.016 nan 8.230 nan 0.000 0.569 111 G N 2.593 111.143 108.800 -0.417 0.000 2.430 111 G HA2 0.540 4.547 3.960 0.079 0.000 0.300 111 G HA3 0.540 4.547 3.960 0.079 0.000 0.300 111 G C -2.111 172.376 174.900 -0.689 0.000 1.330 111 G CA -0.558 43.883 45.100 -1.099 0.000 0.813 111 G HN 0.609 nan 8.290 nan 0.000 0.487 112 L N 0.038 120.911 121.223 -0.584 0.000 2.401 112 L HA 0.805 5.192 4.340 0.079 0.000 0.266 112 L C 0.419 177.276 176.870 -0.023 0.000 0.991 112 L CA 0.030 54.766 54.840 -0.173 0.000 0.818 112 L CB 2.206 44.200 42.059 -0.109 0.000 1.321 112 L HN 1.739 nan 8.230 nan 0.000 0.413 113 G N 0.323 109.191 108.800 0.113 0.000 2.340 113 G HA2 -0.089 3.919 3.960 0.079 0.000 0.527 113 G HA3 -0.089 3.919 3.960 0.079 0.000 0.527 113 G C 0.265 175.297 174.900 0.220 0.000 1.381 113 G CA -0.021 45.185 45.100 0.178 0.000 1.001 113 G HN 0.699 nan 8.290 nan 0.000 0.626 114 S N -0.532 115.259 115.700 0.152 0.000 2.387 114 S HA -0.178 4.339 4.470 0.079 0.000 0.230 114 S C 1.941 176.603 174.600 0.102 0.000 1.035 114 S CA 2.739 61.002 58.200 0.104 0.000 1.014 114 S CB -0.269 62.975 63.200 0.072 0.000 0.836 114 S HN 0.692 nan 8.310 nan 0.000 0.466 115 E N 0.169 120.442 120.200 0.121 0.000 2.274 115 E HA 0.093 4.490 4.350 0.079 0.000 0.194 115 E C 1.353 177.891 176.600 -0.104 0.000 0.996 115 E CA 1.082 57.469 56.400 -0.022 0.000 0.840 115 E CB -0.308 29.297 29.700 -0.158 0.000 0.772 115 E HN 0.747 nan 8.360 nan 0.000 0.491 116 F N -1.473 118.506 119.950 0.047 0.000 2.500 116 F HA 0.106 4.690 4.527 0.094 0.000 0.285 116 F C 1.820 177.617 175.800 -0.004 0.000 1.088 116 F CA 0.090 58.109 58.000 0.031 0.000 1.432 116 F CB -0.168 38.866 39.000 0.057 0.000 1.131 116 F HN 0.024 nan 8.300 nan 0.000 0.582 117 c N 0.056 118.784 118.600 0.213 0.000 2.551 117 c HA 0.347 4.964 4.570 0.079 0.000 0.277 117 c C 2.099 176.221 174.090 0.054 0.000 1.349 117 c CA -0.047 56.346 56.329 0.106 0.000 1.750 117 c CB -1.506 41.060 42.510 0.093 0.000 2.058 117 c HN 0.432 nan 8.230 nan 0.000 0.518 118 G N 0.340 109.169 108.800 0.049 0.000 2.518 118 G HA2 0.385 4.392 3.960 0.079 0.000 0.284 118 G HA3 0.385 4.392 3.960 0.079 0.000 0.284 118 G C 0.463 175.354 174.900 -0.015 0.000 1.362 118 G CA 0.318 45.429 45.100 0.018 0.000 1.065 118 G HN 0.585 nan 8.290 nan 0.000 0.561 119 G N -2.106 106.679 108.800 -0.024 0.000 2.321 119 G HA2 0.490 4.497 3.960 0.079 0.000 0.237 119 G HA3 0.490 4.497 3.960 0.079 0.000 0.237 119 G C 1.237 176.075 174.900 -0.104 0.000 1.282 119 G CA 0.735 45.807 45.100 -0.047 0.000 0.886 119 G HN 2.029 nan 8.290 nan 0.000 0.528 120 G N 0.340 109.069 108.800 -0.119 0.000 2.234 120 G HA2 -0.274 3.734 3.960 0.079 0.000 0.235 120 G HA3 -0.274 3.734 3.960 0.079 0.000 0.235 120 G C 1.140 175.929 174.900 -0.184 0.000 0.997 120 G CA 0.507 45.489 45.100 -0.198 0.000 0.623 120 G HN 1.721 nan 8.290 nan 0.000 0.514 121 c N 1.755 120.282 118.600 -0.122 0.000 2.334 121 c HA 0.339 4.956 4.570 0.079 0.000 0.395 121 c C 2.045 176.097 174.090 -0.063 0.000 1.507 121 c CA 1.464 57.753 56.329 -0.067 0.000 1.494 121 c CB -0.037 42.466 42.510 -0.011 0.000 2.509 121 c HN 0.647 nan 8.230 nan 0.000 0.599 122 Q N 2.454 122.216 119.800 -0.062 0.000 2.259 122 Q HA 0.135 4.523 4.340 0.079 0.000 0.201 122 Q C 0.881 176.850 176.000 -0.052 0.000 0.938 122 Q CA 1.070 56.835 55.803 -0.063 0.000 0.872 122 Q CB 0.302 28.995 28.738 -0.076 0.000 0.971 122 Q HN 0.967 nan 8.270 nan 0.000 0.494 123 S N -2.211 113.465 115.700 -0.040 0.000 2.643 123 S HA 0.711 5.228 4.470 0.079 0.000 0.270 123 S C -0.017 174.573 174.600 -0.017 0.000 1.166 123 S CA -0.406 57.759 58.200 -0.058 0.000 0.815 123 S CB 1.590 64.738 63.200 -0.087 0.000 1.139 123 S HN 0.469 nan 8.310 nan 0.000 0.472 124 G N 0.576 109.361 108.800 -0.025 0.000 2.632 124 G HA2 0.347 4.354 3.960 0.079 0.000 0.224 124 G HA3 0.347 4.354 3.960 0.079 0.000 0.224 124 G C 0.370 175.380 174.900 0.184 0.000 1.341 124 G CA -0.160 44.982 45.100 0.071 0.000 0.880 124 G HN 2.139 nan 8.290 nan 0.000 0.566 125 A N -0.489 122.420 122.820 0.149 0.000 3.004 125 A HA 0.435 4.802 4.320 0.079 0.000 0.254 125 A C 1.257 178.881 177.584 0.066 0.000 1.857 125 A CA 1.024 53.118 52.037 0.095 0.000 1.460 125 A CB -1.473 17.550 19.000 0.038 0.000 0.963 125 A HN 1.567 nan 8.150 nan 0.000 0.624 126 c N 0.661 119.310 118.600 0.082 0.000 2.679 126 c HA 0.218 4.836 4.570 0.079 0.000 0.417 126 c C 2.025 176.133 174.090 0.030 0.000 1.302 126 c CA 0.521 56.880 56.329 0.049 0.000 1.973 126 c CB 0.281 42.815 42.510 0.039 0.000 2.715 126 c HN 0.851 nan 8.230 nan 0.000 0.628 127 S N -0.307 115.408 115.700 0.024 0.000 2.577 127 S HA -0.046 4.471 4.470 0.079 0.000 0.219 127 S C 1.238 175.845 174.600 0.012 0.000 0.962 127 S CA 0.474 58.682 58.200 0.014 0.000 0.921 127 S CB -0.510 62.700 63.200 0.017 0.000 0.789 127 S HN 0.940 nan 8.310 nan 0.000 0.497 128 T N -1.458 113.104 114.554 0.013 0.000 3.055 128 T HA 0.022 4.419 4.350 0.079 0.000 0.265 128 T C 0.434 175.142 174.700 0.014 0.000 1.111 128 T CA 0.511 62.617 62.100 0.010 0.000 1.118 128 T CB -0.867 68.003 68.868 0.003 0.000 0.909 128 T HN 0.307 nan 8.240 nan 0.000 0.501 129 D N 1.521 121.931 120.400 0.016 0.000 2.890 129 D HA -0.135 4.552 4.640 0.079 0.000 0.226 129 D C -0.533 175.785 176.300 0.030 0.000 1.207 129 D CA 0.617 54.630 54.000 0.021 0.000 0.764 129 D CB -1.076 39.736 40.800 0.020 0.000 0.948 129 D HN 0.598 nan 8.370 nan 0.000 0.404 130 K N 1.662 122.080 120.400 0.030 0.000 2.144 130 K HA 0.460 4.827 4.320 0.079 0.000 0.270 130 K C -2.184 174.443 176.600 0.045 0.000 1.005 130 K CA -1.557 54.749 56.287 0.031 0.000 0.932 130 K CB 0.758 33.270 32.500 0.021 0.000 1.021 130 K HN 0.117 nan 8.250 nan 0.000 0.462 131 P HA 0.056 nan 4.420 nan 0.000 0.275 131 P C -0.679 176.654 177.300 0.055 0.000 1.227 131 P CA -0.621 62.516 63.100 0.061 0.000 0.781 131 P CB 0.448 32.182 31.700 0.057 0.000 0.906 132 c N 0.603 119.244 118.600 0.068 0.000 2.630 132 c HA 0.988 5.605 4.570 0.079 0.000 0.346 132 c C 0.763 174.888 174.090 0.057 0.000 1.245 132 c CA 0.304 56.668 56.329 0.059 0.000 1.804 132 c CB 0.688 43.241 42.510 0.071 0.000 2.279 132 c HN 0.969 nan 8.230 nan 0.000 0.498 133 G N 0.181 109.007 108.800 0.044 0.000 2.698 133 G HA2 0.251 4.258 3.960 0.079 0.000 0.233 133 G HA3 0.251 4.258 3.960 0.079 0.000 0.233 133 G C 0.656 175.570 174.900 0.024 0.000 1.352 133 G CA 1.100 46.222 45.100 0.035 0.000 0.879 133 G HN 2.133 nan 8.290 nan 0.000 0.567 134 K N -1.337 119.073 120.400 0.016 0.000 2.097 134 K HA -0.247 4.120 4.320 0.079 0.000 0.214 134 K C 2.042 178.647 176.600 0.008 0.000 1.052 134 K CA 2.899 59.191 56.287 0.007 0.000 0.932 134 K CB -0.869 31.630 32.500 -0.002 0.000 0.716 134 K HN 0.727 nan 8.250 nan 0.000 0.455 135 D N -0.999 119.409 120.400 0.013 0.000 2.349 135 D HA 0.258 4.946 4.640 0.079 0.000 0.224 135 D C 0.454 176.767 176.300 0.022 0.000 1.029 135 D CA 0.913 54.922 54.000 0.016 0.000 0.879 135 D CB 0.403 41.215 40.800 0.020 0.000 0.906 135 D HN 0.533 nan 8.370 nan 0.000 0.528 136 A N -0.281 122.553 122.820 0.022 0.000 3.129 136 A HA 0.541 4.908 4.320 0.079 0.000 0.282 136 A C 1.252 178.845 177.584 0.016 0.000 0.948 136 A CA -0.086 51.965 52.037 0.023 0.000 1.027 136 A CB -0.146 18.872 19.000 0.031 0.000 1.123 136 A HN 0.028 nan 8.150 nan 0.000 0.485 137 G N 0.151 108.958 108.800 0.012 0.000 2.402 137 G HA2 0.084 4.091 3.960 0.079 0.000 0.300 137 G HA3 0.084 4.091 3.960 0.079 0.000 0.300 137 G C 1.373 176.278 174.900 0.008 0.000 0.987 137 G CA 0.867 45.972 45.100 0.008 0.000 0.881 137 G HN 2.366 nan 8.290 nan 0.000 0.512 138 G N -1.066 107.741 108.800 0.011 0.000 2.352 138 G HA2 0.024 4.031 3.960 0.079 0.000 0.283 138 G HA3 0.024 4.031 3.960 0.079 0.000 0.283 138 G C 0.257 175.163 174.900 0.011 0.000 0.946 138 G CA 1.169 46.276 45.100 0.012 0.000 1.317 138 G HN 2.000 nan 8.290 nan 0.000 0.478 139 R N -0.576 119.933 120.500 0.015 0.000 2.540 139 R HA 0.786 5.173 4.340 0.079 0.000 0.287 139 R C 0.291 176.602 176.300 0.017 0.000 0.980 139 R CA -0.456 55.651 56.100 0.012 0.000 0.966 139 R CB 1.906 32.212 30.300 0.011 0.000 1.106 139 R HN 1.004 nan 8.270 nan 0.000 0.480 140 V N 0.849 120.769 119.914 0.010 0.000 2.612 140 V HA 0.518 4.685 4.120 0.079 0.000 0.301 140 V C 0.103 176.201 176.094 0.007 0.000 1.046 140 V CA -0.990 61.317 62.300 0.011 0.000 0.946 140 V CB 1.089 32.913 31.823 0.002 0.000 1.003 140 V HN 0.972 nan 8.190 nan 0.000 0.459 141 c N 3.798 122.410 118.600 0.020 0.000 2.639 141 c HA 0.563 5.180 4.570 0.079 0.000 0.360 141 c C 1.391 175.443 174.090 -0.063 0.000 1.351 141 c CA 0.428 56.768 56.329 0.019 0.000 2.408 141 c CB 0.324 42.892 42.510 0.096 0.000 2.517 141 c HN 1.205 nan 8.230 nan 0.000 0.696 142 T N -1.259 113.211 114.554 -0.140 0.000 2.862 142 T HA 0.322 4.719 4.350 0.079 0.000 0.276 142 T C 0.303 174.680 174.700 -0.538 0.000 0.974 142 T CA -0.328 61.619 62.100 -0.255 0.000 0.966 142 T CB 0.151 68.889 68.868 -0.218 0.000 1.072 142 T HN 0.740 nan 8.240 nan 0.000 0.538 143 N N 0.559 118.961 118.700 -0.497 0.000 2.650 143 N HA -0.250 4.537 4.740 0.079 0.000 0.249 143 N C 0.268 175.535 175.510 -0.405 0.000 1.155 143 N CA 1.003 53.712 53.050 -0.569 0.000 0.747 143 N CB -1.533 36.276 38.487 -1.129 0.000 1.132 143 N HN 0.851 nan 8.380 nan 0.000 0.564 144 N N -2.520 116.035 118.700 -0.241 0.000 2.741 144 N HA -0.217 4.570 4.740 0.079 0.000 0.250 144 N C -1.115 174.433 175.510 0.063 0.000 1.115 144 N CA 0.707 53.718 53.050 -0.066 0.000 0.724 144 N CB -1.135 37.334 38.487 -0.029 0.000 1.090 144 N HN 0.440 nan 8.380 nan 0.000 0.558 145 Y N -0.039 120.243 120.300 -0.030 0.000 2.457 145 Y HA 0.115 4.709 4.550 0.074 0.000 0.341 145 Y C 1.525 177.413 175.900 -0.020 0.000 1.240 145 Y CA -1.020 57.052 58.100 -0.047 0.000 1.437 145 Y CB 0.330 38.740 38.460 -0.082 0.000 1.328 145 Y HN 0.111 nan 8.280 nan 0.000 0.588 146 c N 1.875 120.571 118.600 0.160 0.000 2.536 146 c HA 0.216 4.833 4.570 0.079 0.000 0.396 146 c C 0.756 174.933 174.090 0.145 0.000 1.279 146 c CA -1.192 55.217 56.329 0.134 0.000 2.148 146 c CB -0.000 42.598 42.510 0.147 0.000 2.584 146 c HN 0.909 nan 8.230 nan 0.000 0.579 147 c N 5.179 123.863 118.600 0.141 0.000 2.125 147 c HA 0.456 5.073 4.570 0.079 0.000 0.355 147 c C 1.068 175.265 174.090 0.179 0.000 1.047 147 c CA -0.442 55.977 56.329 0.150 0.000 1.501 147 c CB -2.052 40.520 42.510 0.103 0.000 1.783 147 c HN 1.071 nan 8.230 nan 0.000 0.455 148 S N 4.248 120.113 115.700 0.275 0.000 2.559 148 S HA 0.197 4.715 4.470 0.079 0.000 0.282 148 S C 1.563 176.295 174.600 0.220 0.000 1.336 148 S CA 0.766 59.139 58.200 0.288 0.000 1.037 148 S CB 0.734 64.165 63.200 0.384 0.000 0.853 148 S HN 1.116 nan 8.310 nan 0.000 0.523 149 K N 1.936 122.423 120.400 0.145 0.000 2.242 149 K HA -0.164 4.204 4.320 0.079 0.000 0.206 149 K C 1.507 178.024 176.600 -0.137 0.000 1.045 149 K CA 2.191 58.447 56.287 -0.052 0.000 0.930 149 K CB -1.461 30.928 32.500 -0.185 0.000 0.726 149 K HN 0.919 nan 8.250 nan 0.000 0.462 150 W N -0.860 120.447 121.300 0.010 0.000 2.584 150 W HA 0.301 5.010 4.660 0.080 0.000 0.264 150 W C 1.485 178.024 176.519 0.034 0.000 1.264 150 W CA 0.886 58.238 57.345 0.013 0.000 1.306 150 W CB 0.163 29.621 29.460 -0.002 0.000 1.110 150 W HN 0.592 nan 8.180 nan 0.000 0.606 151 G N 0.699 109.653 108.800 0.256 0.000 2.356 151 G HA2 -0.126 3.881 3.960 0.079 0.000 0.233 151 G HA3 -0.126 3.881 3.960 0.079 0.000 0.233 151 G C -0.357 174.658 174.900 0.193 0.000 1.105 151 G CA -0.116 45.088 45.100 0.174 0.000 0.861 151 G HN 0.043 nan 8.290 nan 0.000 0.493 152 S N -1.228 114.622 115.700 0.250 0.000 2.536 152 S HA 0.662 5.179 4.470 0.079 0.000 0.287 152 S C 0.155 174.895 174.600 0.233 0.000 1.101 152 S CA -0.433 57.918 58.200 0.251 0.000 0.950 152 S CB 1.806 65.207 63.200 0.336 0.000 1.056 152 S HN 0.669 nan 8.310 nan 0.000 0.481 153 c N 2.716 121.357 118.600 0.069 0.000 2.330 153 c HA 0.953 5.570 4.570 0.079 0.000 0.344 153 c C 1.008 174.813 174.090 -0.475 0.000 1.273 153 c CA -0.137 56.166 56.329 -0.044 0.000 1.879 153 c CB -0.138 42.412 42.510 0.066 0.000 2.376 153 c HN 1.049 nan 8.230 nan 0.000 0.534 154 G N 2.230 110.634 108.800 -0.661 0.000 2.430 154 G HA2 0.578 4.585 3.960 0.079 0.000 0.300 154 G HA3 0.578 4.585 3.960 0.079 0.000 0.300 154 G C -1.909 172.601 174.900 -0.650 0.000 1.330 154 G CA -0.513 43.865 45.100 -1.202 0.000 0.813 154 G HN 0.601 nan 8.290 nan 0.000 0.487 155 I N 0.595 120.864 120.570 -0.502 0.000 2.499 155 I HA 0.718 4.935 4.170 0.079 0.000 0.288 155 I C 0.355 176.494 176.117 0.036 0.000 1.048 155 I CA -0.234 60.976 61.300 -0.150 0.000 1.062 155 I CB 1.940 39.847 38.000 -0.154 0.000 1.238 155 I HN 1.295 nan 8.210 nan 0.000 0.426 156 G N 6.277 115.159 108.800 0.137 0.000 2.353 156 G HA2 0.100 4.107 3.960 0.079 0.000 0.308 156 G HA3 0.100 4.107 3.960 0.079 0.000 0.308 156 G C -2.832 172.144 174.900 0.127 0.000 1.418 156 G CA -0.667 44.520 45.100 0.144 0.000 0.966 156 G HN 0.312 nan 8.290 nan 0.000 0.638 157 P HA -0.131 nan 4.420 nan 0.000 0.216 157 P C 2.023 179.334 177.300 0.018 0.000 1.157 157 P CA 2.279 65.399 63.100 0.034 0.000 0.880 157 P CB -0.192 31.515 31.700 0.012 0.000 0.791 158 G N -1.751 107.021 108.800 -0.047 0.000 2.448 158 G HA2 -0.231 3.776 3.960 0.079 0.000 0.219 158 G HA3 -0.231 3.776 3.960 0.079 0.000 0.219 158 G C 1.243 176.037 174.900 -0.177 0.000 1.127 158 G CA 0.574 45.577 45.100 -0.161 0.000 0.766 158 G HN 0.285 nan 8.290 nan 0.000 0.552 159 Y N -1.010 119.313 120.300 0.038 0.000 2.396 159 Y HA 0.128 4.726 4.550 0.080 0.000 0.292 159 Y C 2.780 178.715 175.900 0.059 0.000 1.128 159 Y CA 0.298 58.430 58.100 0.054 0.000 1.194 159 Y CB -0.049 38.418 38.460 0.012 0.000 1.124 159 Y HN 0.158 nan 8.280 nan 0.000 0.543 160 c N 0.051 118.772 118.600 0.201 0.000 2.594 160 c HA 0.285 4.902 4.570 0.079 0.000 0.265 160 c C 1.954 176.096 174.090 0.086 0.000 1.351 160 c CA 0.300 56.705 56.329 0.128 0.000 1.744 160 c CB -1.480 41.095 42.510 0.107 0.000 1.890 160 c HN 0.573 nan 8.230 nan 0.000 0.551 161 G N 0.165 109.010 108.800 0.076 0.000 2.624 161 G HA2 0.456 4.464 3.960 0.079 0.000 0.217 161 G HA3 0.456 4.464 3.960 0.079 0.000 0.217 161 G C 0.137 175.065 174.900 0.048 0.000 1.506 161 G CA 0.335 45.465 45.100 0.051 0.000 1.072 161 G HN 0.556 nan 8.290 nan 0.000 0.568 162 A N -1.288 121.553 122.820 0.035 0.000 2.583 162 A HA 0.452 4.819 4.320 0.079 0.000 0.249 162 A C 1.580 179.177 177.584 0.022 0.000 1.035 162 A CA 1.442 53.493 52.037 0.023 0.000 0.777 162 A CB -1.075 17.935 19.000 0.017 0.000 0.942 162 A HN 2.559 nan 8.150 nan 0.000 0.516 163 G N 0.890 109.696 108.800 0.010 0.000 2.147 163 G HA2 -0.211 3.796 3.960 0.079 0.000 0.244 163 G HA3 -0.211 3.796 3.960 0.079 0.000 0.244 163 G C 0.523 175.438 174.900 0.025 0.000 1.005 163 G CA 0.299 45.397 45.100 -0.004 0.000 0.713 163 G HN 2.020 nan 8.290 nan 0.000 0.515 164 c N 1.203 119.831 118.600 0.046 0.000 2.619 164 c HA 0.528 5.145 4.570 0.079 0.000 0.389 164 c C 1.908 176.031 174.090 0.055 0.000 1.314 164 c CA 0.428 56.801 56.329 0.074 0.000 1.678 164 c CB -0.302 42.255 42.510 0.079 0.000 2.398 164 c HN 0.648 nan 8.230 nan 0.000 0.582 165 Q N 4.182 124.017 119.800 0.059 0.000 2.389 165 Q HA 0.144 4.531 4.340 0.079 0.000 0.204 165 Q C 0.708 176.732 176.000 0.040 0.000 0.944 165 Q CA 0.720 56.547 55.803 0.040 0.000 0.908 165 Q CB -0.072 28.686 28.738 0.033 0.000 1.002 165 Q HN 0.875 nan 8.270 nan 0.000 0.493 166 S N -1.945 113.787 115.700 0.054 0.000 2.643 166 S HA 0.671 5.188 4.470 0.079 0.000 0.266 166 S C -0.124 174.512 174.600 0.059 0.000 1.130 166 S CA -0.590 57.638 58.200 0.046 0.000 0.817 166 S CB 1.220 64.444 63.200 0.039 0.000 1.107 166 S HN 0.611 nan 8.310 nan 0.000 0.471 167 G N -0.043 108.786 108.800 0.048 0.000 2.548 167 G HA2 0.356 4.363 3.960 0.079 0.000 0.208 167 G HA3 0.356 4.363 3.960 0.079 0.000 0.208 167 G C 0.313 175.245 174.900 0.054 0.000 1.308 167 G CA -0.013 45.121 45.100 0.057 0.000 0.924 167 G HN 2.070 nan 8.290 nan 0.000 0.540 168 G N -0.490 108.350 108.800 0.067 0.000 3.401 168 G HA2 0.411 4.419 3.960 0.079 0.000 0.251 168 G HA3 0.411 4.419 3.960 0.079 0.000 0.251 168 G C 0.675 175.611 174.900 0.060 0.000 0.960 168 G CA 0.704 45.838 45.100 0.057 0.000 1.900 168 G HN 1.086 nan 8.290 nan 0.000 0.645 169 c N 1.937 120.571 118.600 0.057 0.000 2.633 169 c HA 0.054 4.671 4.570 0.079 0.000 0.415 169 c C 1.747 175.863 174.090 0.043 0.000 1.393 169 c CA -0.549 55.813 56.329 0.056 0.000 1.700 169 c CB 0.145 42.684 42.510 0.048 0.000 2.541 169 c HN 0.792 nan 8.230 nan 0.000 0.603 170 D N 2.117 122.544 120.400 0.045 0.000 2.213 170 D HA 0.072 4.759 4.640 0.079 0.000 0.205 170 D C 0.818 177.134 176.300 0.028 0.000 0.961 170 D CA 0.757 54.777 54.000 0.033 0.000 0.853 170 D CB 0.234 41.052 40.800 0.031 0.000 0.967 170 D HN 0.608 nan 8.370 nan 0.000 0.496 171 A N 0.000 122.840 122.820 0.033 0.000 2.254 171 A HA 0.000 4.367 4.320 0.079 0.000 0.244 171 A CA 0.000 52.053 52.037 0.027 0.000 0.836 171 A CB 0.000 19.047 19.000 0.079 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486