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 2x3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSNME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GATcTNNQcc SQYGYcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGFcG LGSEFcGGGc QSGAcSTDKP cGKDAGGRVc TNNYccSKWG DATA SEQUENCE ScGIGPGYcG AGcQSGGcD 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 0.000 176.240 176.300 -0.100 0.000 0.893 2 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 2 R CB 0.000 30.168 30.300 -0.220 0.000 0.687 3 c N -1.464 117.068 118.600 -0.114 0.000 2.971 3 c HA 0.955 5.551 4.570 0.044 0.000 0.310 3 c C 1.084 175.140 174.090 -0.057 0.000 1.285 3 c CA 0.505 56.803 56.329 -0.053 0.000 1.593 3 c CB 1.098 43.602 42.510 -0.009 0.000 2.076 3 c HN 1.267 nan 8.230 nan 0.000 0.472 4 G N 0.810 109.590 108.800 -0.034 0.000 2.547 4 G HA2 -0.303 3.683 3.960 0.044 0.000 0.271 4 G HA3 -0.303 3.683 3.960 0.044 0.000 0.271 4 G C 0.750 175.626 174.900 -0.041 0.000 1.209 4 G CA 1.010 46.089 45.100 -0.034 0.000 0.959 4 G HN 1.316 nan 8.290 nan 0.000 0.563 5 E N -0.216 119.956 120.200 -0.046 0.000 2.097 5 E HA -0.233 4.143 4.350 0.044 0.000 0.196 5 E C 2.391 178.964 176.600 -0.045 0.000 1.000 5 E CA 2.073 58.447 56.400 -0.043 0.000 0.804 5 E CB -0.117 29.553 29.700 -0.049 0.000 0.740 5 E HN 0.533 nan 8.360 nan 0.000 0.454 6 Q N -1.200 118.562 119.800 -0.063 0.000 2.403 6 Q HA 0.136 4.502 4.340 0.044 0.000 0.203 6 Q C 0.679 176.636 176.000 -0.073 0.000 0.932 6 Q CA 0.835 56.596 55.803 -0.071 0.000 0.945 6 Q CB 1.159 29.836 28.738 -0.103 0.000 1.045 6 Q HN 0.219 nan 8.270 nan 0.000 0.511 7 G N -1.003 107.760 108.800 -0.062 0.000 4.864 7 G HA2 0.273 4.260 3.960 0.044 0.000 0.280 7 G HA3 0.273 4.260 3.960 0.044 0.000 0.280 7 G C -0.329 174.555 174.900 -0.027 0.000 1.239 7 G CA -0.431 44.639 45.100 -0.049 0.000 0.951 7 G HN -0.002 nan 8.290 nan 0.000 0.583 8 S N 0.942 116.630 115.700 -0.021 0.000 3.533 8 S HA -0.227 4.269 4.470 0.044 0.000 0.347 8 S C 1.194 175.789 174.600 -0.007 0.000 1.101 8 S CA 0.914 59.108 58.200 -0.010 0.000 1.009 8 S CB -1.074 62.124 63.200 -0.003 0.000 0.916 8 S HN 0.836 nan 8.310 nan 0.000 0.496 9 N N -1.519 117.173 118.700 -0.013 0.000 2.776 9 N HA -0.163 4.603 4.740 0.044 0.000 0.250 9 N C -0.034 175.474 175.510 -0.004 0.000 1.112 9 N CA 1.566 54.610 53.050 -0.010 0.000 0.733 9 N CB -1.376 37.108 38.487 -0.005 0.000 1.097 9 N HN 0.650 nan 8.380 nan 0.000 0.558 10 M N 0.447 120.044 119.600 -0.005 0.000 2.228 10 M HA 0.139 4.645 4.480 0.044 0.000 0.326 10 M C 0.607 176.910 176.300 0.005 0.000 1.122 10 M CA 0.607 55.907 55.300 0.001 0.000 1.161 10 M CB 0.649 33.250 32.600 0.000 0.000 1.437 10 M HN -0.035 nan 8.290 nan 0.000 0.465 11 E N 0.045 120.252 120.200 0.013 0.000 2.212 11 E HA 0.339 4.715 4.350 0.044 0.000 0.268 11 E C -1.305 175.309 176.600 0.023 0.000 0.902 11 E CA -0.781 55.631 56.400 0.020 0.000 0.779 11 E CB 1.734 31.448 29.700 0.025 0.000 1.172 11 E HN 0.616 nan 8.360 nan 0.000 0.409 12 c N 4.122 122.739 118.600 0.029 0.000 2.644 12 c HA 0.268 4.864 4.570 0.044 0.000 0.417 12 c C -1.620 172.483 174.090 0.023 0.000 1.304 12 c CA -1.312 55.034 56.329 0.029 0.000 2.035 12 c CB -0.953 41.578 42.510 0.035 0.000 2.673 12 c HN 0.589 nan 8.230 nan 0.000 0.602 13 P HA 0.064 nan 4.420 nan 0.000 0.271 13 P C -0.247 177.056 177.300 0.005 0.000 1.233 13 P CA 0.218 63.324 63.100 0.009 0.000 0.789 13 P CB 0.152 31.854 31.700 0.004 0.000 0.951 14 N N 0.474 119.174 118.700 -0.001 0.000 2.710 14 N HA -0.240 4.526 4.740 0.044 0.000 0.249 14 N C -0.149 175.365 175.510 0.006 0.000 1.059 14 N CA 0.440 53.485 53.050 -0.007 0.000 0.720 14 N CB -1.510 36.969 38.487 -0.014 0.000 0.983 14 N HN 0.478 nan 8.380 nan 0.000 0.544 15 N N -1.846 116.870 118.700 0.027 0.000 2.713 15 N HA -0.206 4.560 4.740 0.044 0.000 0.251 15 N C -0.465 175.069 175.510 0.040 0.000 1.117 15 N CA 1.017 54.100 53.050 0.055 0.000 0.770 15 N CB -0.909 37.626 38.487 0.079 0.000 1.137 15 N HN 0.522 nan 8.380 nan 0.000 0.566 16 L N 1.064 122.297 121.223 0.017 0.000 2.513 16 L HA 0.012 4.378 4.340 0.044 0.000 0.272 16 L C 1.310 178.192 176.870 0.019 0.000 1.187 16 L CA -0.031 54.807 54.840 -0.003 0.000 0.895 16 L CB 0.222 42.263 42.059 -0.030 0.000 1.147 16 L HN 0.150 nan 8.230 nan 0.000 0.483 17 c N 2.372 120.982 118.600 0.017 0.000 2.775 17 c HA 0.001 4.597 4.570 0.044 0.000 0.391 17 c C 0.800 174.955 174.090 0.108 0.000 1.295 17 c CA -0.749 55.606 56.329 0.044 0.000 2.119 17 c CB 0.059 42.577 42.510 0.013 0.000 2.705 17 c HN 0.906 nan 8.230 nan 0.000 0.710 18 c N 3.866 122.519 118.600 0.088 0.000 2.293 18 c HA 0.582 5.178 4.570 0.044 0.000 0.323 18 c C 0.777 174.905 174.090 0.064 0.000 1.240 18 c CA -0.480 55.913 56.329 0.106 0.000 1.497 18 c CB -0.950 41.588 42.510 0.046 0.000 2.171 18 c HN 1.103 nan 8.230 nan 0.000 0.465 19 S N 4.372 120.124 115.700 0.088 0.000 2.592 19 S HA 0.029 4.525 4.470 0.044 0.000 0.256 19 S C 0.991 175.539 174.600 -0.087 0.000 1.369 19 S CA 0.230 58.392 58.200 -0.063 0.000 0.984 19 S CB 0.393 63.482 63.200 -0.185 0.000 0.919 19 S HN 0.922 nan 8.310 nan 0.000 0.576 20 Q N -0.639 119.037 119.800 -0.208 0.000 2.466 20 Q HA 0.057 4.423 4.340 0.044 0.000 0.210 20 Q C -0.045 175.654 176.000 -0.502 0.000 0.961 20 Q CA 0.962 56.547 55.803 -0.363 0.000 0.953 20 Q CB -0.596 27.855 28.738 -0.479 0.000 1.011 20 Q HN 0.860 nan 8.270 nan 0.000 0.516 21 Y N -0.389 119.886 120.300 -0.041 0.000 2.500 21 Y HA 0.390 4.965 4.550 0.043 0.000 0.246 21 Y C 1.150 176.966 175.900 -0.139 0.000 1.146 21 Y CA -0.177 57.914 58.100 -0.016 0.000 1.230 21 Y CB 1.457 39.983 38.460 0.109 0.000 1.214 21 Y HN 0.223 nan 8.280 nan 0.000 0.526 22 G N 0.086 108.861 108.800 -0.043 0.000 2.203 22 G HA2 -0.275 3.711 3.960 0.044 0.000 0.231 22 G HA3 -0.275 3.711 3.960 0.044 0.000 0.231 22 G C -0.870 173.833 174.900 -0.329 0.000 1.058 22 G CA -0.481 44.506 45.100 -0.187 0.000 0.781 22 G HN 0.252 nan 8.290 nan 0.000 0.496 23 Y N -0.775 119.591 120.300 0.110 0.000 2.391 23 Y HA 0.566 5.143 4.550 0.045 0.000 0.341 23 Y C 1.042 177.121 175.900 0.298 0.000 0.965 23 Y CA -1.181 57.022 58.100 0.172 0.000 1.067 23 Y CB 1.371 39.937 38.460 0.177 0.000 1.199 23 Y HN 0.311 nan 8.280 nan 0.000 0.450 24 c N 2.471 121.289 118.600 0.364 0.000 2.601 24 c HA 0.837 5.433 4.570 0.044 0.000 0.409 24 c C 0.995 175.109 174.090 0.039 0.000 1.293 24 c CA 0.208 56.666 56.329 0.216 0.000 2.101 24 c CB -0.376 42.191 42.510 0.095 0.000 2.639 24 c HN 1.062 nan 8.230 nan 0.000 0.592 25 G N 2.146 110.772 108.800 -0.289 0.000 2.341 25 G HA2 0.558 4.544 3.960 0.044 0.000 0.299 25 G HA3 0.558 4.544 3.960 0.044 0.000 0.299 25 G C -1.808 172.686 174.900 -0.677 0.000 1.274 25 G CA -0.452 44.030 45.100 -1.031 0.000 0.853 25 G HN 0.603 nan 8.290 nan 0.000 0.493 26 M N -0.261 118.938 119.600 -0.668 0.000 2.550 26 M HA 0.782 5.288 4.480 0.044 0.000 0.292 26 M C 0.053 176.306 176.300 -0.079 0.000 1.221 26 M CA 0.841 56.008 55.300 -0.221 0.000 0.873 26 M CB 1.675 34.207 32.600 -0.113 0.000 1.727 26 M HN 2.716 nan 8.290 nan 0.000 0.459 27 G N 1.551 110.357 108.800 0.009 0.000 2.603 27 G HA2 0.144 4.130 3.960 0.044 0.000 0.686 27 G HA3 0.144 4.130 3.960 0.044 0.000 0.686 27 G C 0.321 175.096 174.900 -0.208 0.000 1.286 27 G CA -0.078 45.069 45.100 0.079 0.000 0.871 27 G HN 1.568 nan 8.290 nan 0.000 0.568 28 G N -0.322 108.382 108.800 -0.160 0.000 2.624 28 G HA2 -0.294 3.692 3.960 0.044 0.000 0.221 28 G HA3 -0.294 3.692 3.960 0.044 0.000 0.221 28 G C 1.326 176.063 174.900 -0.272 0.000 1.169 28 G CA 2.046 46.924 45.100 -0.370 0.000 0.771 28 G HN 0.872 nan 8.290 nan 0.000 0.598 29 D N -0.758 119.600 120.400 -0.069 0.000 2.265 29 D HA -0.062 4.604 4.640 0.044 0.000 0.208 29 D C 1.893 178.021 176.300 -0.287 0.000 0.977 29 D CA 0.941 54.863 54.000 -0.130 0.000 0.871 29 D CB -0.068 40.666 40.800 -0.109 0.000 0.925 29 D HN 0.545 nan 8.370 nan 0.000 0.485 30 Y N -1.127 119.053 120.300 -0.199 0.000 2.472 30 Y HA 0.106 4.680 4.550 0.039 0.000 0.288 30 Y C 2.429 178.154 175.900 -0.291 0.000 1.154 30 Y CA 0.176 58.173 58.100 -0.172 0.000 1.238 30 Y CB -0.145 38.245 38.460 -0.117 0.000 1.287 30 Y HN -0.030 nan 8.280 nan 0.000 0.524 31 c N -0.047 118.316 118.600 -0.395 0.000 2.634 31 c HA 0.358 4.954 4.570 0.044 0.000 0.268 31 c C 2.024 175.672 174.090 -0.736 0.000 1.322 31 c CA 0.123 56.074 56.329 -0.630 0.000 1.737 31 c CB -1.370 40.563 42.510 -0.961 0.000 1.976 31 c HN 0.567 nan 8.230 nan 0.000 0.547 32 G N 0.780 109.101 108.800 -0.799 0.000 2.608 32 G HA2 0.415 4.401 3.960 0.044 0.000 0.212 32 G HA3 0.415 4.401 3.960 0.044 0.000 0.212 32 G C 0.366 175.204 174.900 -0.103 0.000 1.572 32 G CA 0.302 45.195 45.100 -0.344 0.000 1.064 32 G HN 0.578 nan 8.290 nan 0.000 0.556 33 K N -0.837 119.550 120.400 -0.022 0.000 2.484 33 K HA 0.480 4.826 4.320 0.044 0.000 0.280 33 K C 1.272 177.830 176.600 -0.070 0.000 1.013 33 K CA 0.899 57.176 56.287 -0.016 0.000 1.029 33 K CB -0.425 32.078 32.500 0.006 0.000 0.902 33 K HN 2.390 nan 8.250 nan 0.000 0.481 34 G N 0.095 108.853 108.800 -0.069 0.000 2.176 34 G HA2 -0.229 3.757 3.960 0.044 0.000 0.232 34 G HA3 -0.229 3.757 3.960 0.044 0.000 0.232 34 G C 0.780 175.616 174.900 -0.105 0.000 0.986 34 G CA 0.140 45.174 45.100 -0.110 0.000 0.643 34 G HN 1.608 nan 8.290 nan 0.000 0.522 35 c N 1.637 120.187 118.600 -0.083 0.000 2.592 35 c HA 0.429 5.025 4.570 0.044 0.000 0.408 35 c C 2.025 176.089 174.090 -0.043 0.000 1.436 35 c CA 1.059 57.348 56.329 -0.067 0.000 1.595 35 c CB -0.100 42.369 42.510 -0.069 0.000 2.487 35 c HN 0.630 nan 8.230 nan 0.000 0.610 36 Q N 2.909 122.686 119.800 -0.038 0.000 2.297 36 Q HA 0.120 4.487 4.340 0.044 0.000 0.203 36 Q C 0.424 176.416 176.000 -0.012 0.000 0.931 36 Q CA 0.896 56.681 55.803 -0.030 0.000 0.885 36 Q CB 0.185 28.900 28.738 -0.038 0.000 0.991 36 Q HN 0.979 nan 8.270 nan 0.000 0.498 37 N N -1.981 116.718 118.700 -0.002 0.000 3.387 37 N HA 0.454 5.220 4.740 0.044 0.000 0.294 37 N C -0.129 175.394 175.510 0.020 0.000 1.519 37 N CA -0.066 52.989 53.050 0.009 0.000 0.875 37 N CB 0.391 38.884 38.487 0.010 0.000 1.657 37 N HN 0.081 nan 8.380 nan 0.000 0.527 38 G N -0.561 108.257 108.800 0.031 0.000 2.542 38 G HA2 0.278 4.264 3.960 0.044 0.000 0.235 38 G HA3 0.278 4.264 3.960 0.044 0.000 0.235 38 G C -0.024 174.906 174.900 0.050 0.000 1.286 38 G CA 0.473 45.599 45.100 0.045 0.000 0.904 38 G HN 1.677 nan 8.290 nan 0.000 0.577 39 A N -0.526 122.331 122.820 0.061 0.000 3.033 39 A HA 0.471 4.817 4.320 0.044 0.000 0.250 39 A C 1.131 178.772 177.584 0.095 0.000 1.633 39 A CA 0.838 52.928 52.037 0.088 0.000 1.290 39 A CB -1.303 17.766 19.000 0.114 0.000 1.048 39 A HN 1.620 nan 8.150 nan 0.000 0.648 40 c N 0.719 119.355 118.600 0.059 0.000 2.523 40 c HA -0.085 4.511 4.570 0.044 0.000 0.406 40 c C 1.481 175.686 174.090 0.191 0.000 1.449 40 c CA -0.295 56.066 56.329 0.054 0.000 1.588 40 c CB -1.285 41.249 42.510 0.041 0.000 2.514 40 c HN 0.831 nan 8.230 nan 0.000 0.606 41 W N 1.987 123.310 121.300 0.039 0.000 2.325 41 W HA -0.065 4.621 4.660 0.044 0.000 0.299 41 W C 1.421 177.959 176.519 0.031 0.000 1.215 41 W CA 1.072 58.436 57.345 0.033 0.000 1.244 41 W CB -1.209 28.272 29.460 0.035 0.000 1.140 41 W HN 0.508 nan 8.180 nan 0.000 0.523 42 T N 1.531 116.243 114.554 0.264 0.000 2.762 42 T HA 0.265 4.641 4.350 0.044 0.000 0.303 42 T C 0.268 175.059 174.700 0.151 0.000 0.977 42 T CA -0.287 61.919 62.100 0.176 0.000 0.961 42 T CB 0.771 69.726 68.868 0.145 0.000 0.944 42 T HN -0.248 nan 8.240 nan 0.000 0.481 43 S N 3.086 118.882 115.700 0.161 0.000 2.558 43 S HA 0.076 4.572 4.470 0.044 0.000 0.288 43 S C 0.910 175.623 174.600 0.188 0.000 1.318 43 S CA -0.521 57.780 58.200 0.169 0.000 1.056 43 S CB 0.335 63.668 63.200 0.222 0.000 0.853 43 S HN 0.520 nan 8.310 nan 0.000 0.505 44 K N 2.451 122.918 120.400 0.112 0.000 2.202 44 K HA 0.331 4.677 4.320 0.044 0.000 0.264 44 K C 0.390 177.013 176.600 0.039 0.000 1.010 44 K CA -0.832 55.492 56.287 0.063 0.000 0.940 44 K CB 0.341 32.853 32.500 0.021 0.000 0.983 44 K HN 0.470 nan 8.250 nan 0.000 0.475 45 R N -0.145 120.330 120.500 -0.041 0.000 2.577 45 R HA 0.602 4.968 4.340 0.044 0.000 0.269 45 R C 0.406 176.649 176.300 -0.096 0.000 1.084 45 R CA -0.528 55.480 56.100 -0.154 0.000 1.163 45 R CB 0.060 30.251 30.300 -0.182 0.000 1.100 45 R HN 1.033 nan 8.270 nan 0.000 0.547 46 c N -3.537 114.995 118.600 -0.114 0.000 3.272 46 c HA 0.827 5.423 4.570 0.044 0.000 0.363 46 c C 0.702 174.757 174.090 -0.059 0.000 1.514 46 c CA -0.189 56.104 56.329 -0.061 0.000 1.185 46 c CB 0.778 43.271 42.510 -0.028 0.000 1.716 46 c HN 1.086 nan 8.230 nan 0.000 0.440 47 G N 1.194 109.973 108.800 -0.036 0.000 2.601 47 G HA2 -0.058 3.928 3.960 0.044 0.000 0.261 47 G HA3 -0.058 3.928 3.960 0.044 0.000 0.261 47 G C 1.004 175.884 174.900 -0.034 0.000 1.289 47 G CA 1.275 46.357 45.100 -0.031 0.000 0.920 47 G HN 2.635 nan 8.290 nan 0.000 0.571 48 S N -1.210 114.472 115.700 -0.030 0.000 2.419 48 S HA -0.167 4.329 4.470 0.044 0.000 0.235 48 S C 2.047 176.630 174.600 -0.030 0.000 1.019 48 S CA 2.329 60.514 58.200 -0.026 0.000 0.982 48 S CB -0.198 62.989 63.200 -0.022 0.000 0.789 48 S HN 0.745 nan 8.310 nan 0.000 0.490 49 Q N 1.316 121.092 119.800 -0.040 0.000 2.436 49 Q HA 0.404 4.770 4.340 0.044 0.000 0.209 49 Q C 0.818 176.783 176.000 -0.060 0.000 0.965 49 Q CA 1.114 56.888 55.803 -0.048 0.000 0.910 49 Q CB -0.077 28.619 28.738 -0.069 0.000 0.980 49 Q HN 0.756 nan 8.270 nan 0.000 0.491 50 A N -0.729 122.056 122.820 -0.058 0.000 3.370 50 A HA 0.575 4.921 4.320 0.044 0.000 0.295 50 A C 0.579 178.140 177.584 -0.039 0.000 1.030 50 A CA -0.180 51.825 52.037 -0.054 0.000 0.883 50 A CB -0.397 18.559 19.000 -0.074 0.000 1.191 50 A HN 0.205 nan 8.150 nan 0.000 0.507 51 G N 0.266 109.048 108.800 -0.030 0.000 2.361 51 G HA2 0.085 4.071 3.960 0.044 0.000 0.294 51 G HA3 0.085 4.071 3.960 0.044 0.000 0.294 51 G C 1.581 176.467 174.900 -0.024 0.000 1.004 51 G CA 1.178 46.264 45.100 -0.024 0.000 0.870 51 G HN 2.503 nan 8.290 nan 0.000 0.510 52 G N -1.850 106.935 108.800 -0.025 0.000 2.258 52 G HA2 0.126 4.112 3.960 0.044 0.000 0.274 52 G HA3 0.126 4.112 3.960 0.044 0.000 0.274 52 G C 0.757 175.644 174.900 -0.022 0.000 1.021 52 G CA 1.141 46.227 45.100 -0.022 0.000 0.798 52 G HN 2.292 nan 8.290 nan 0.000 0.507 53 A N -0.127 122.678 122.820 -0.025 0.000 2.407 53 A HA 0.752 5.098 4.320 0.044 0.000 0.248 53 A C 1.023 178.594 177.584 -0.021 0.000 1.082 53 A CA 1.022 53.045 52.037 -0.023 0.000 0.785 53 A CB 0.392 19.376 19.000 -0.027 0.000 1.020 53 A HN 1.791 nan 8.150 nan 0.000 0.489 54 T N -1.225 113.319 114.554 -0.017 0.000 2.897 54 T HA 0.512 4.889 4.350 0.044 0.000 0.278 54 T C 0.104 174.794 174.700 -0.018 0.000 0.981 54 T CA -0.735 61.357 62.100 -0.014 0.000 0.973 54 T CB 0.663 69.526 68.868 -0.007 0.000 1.092 54 T HN 0.656 nan 8.240 nan 0.000 0.543 55 c N 2.196 120.782 118.600 -0.022 0.000 2.398 55 c HA 0.729 5.325 4.570 0.044 0.000 0.364 55 c C 1.452 175.529 174.090 -0.022 0.000 1.219 55 c CA -0.590 55.718 56.329 -0.034 0.000 2.312 55 c CB 0.551 43.019 42.510 -0.071 0.000 2.428 55 c HN 1.118 nan 8.230 nan 0.000 0.564 56 T N -0.589 113.953 114.554 -0.019 0.000 2.847 56 T HA 0.342 4.718 4.350 0.044 0.000 0.279 56 T C 0.274 174.982 174.700 0.014 0.000 0.984 56 T CA -0.382 61.718 62.100 0.001 0.000 0.988 56 T CB 0.109 68.980 68.868 0.005 0.000 1.040 56 T HN 0.827 nan 8.240 nan 0.000 0.528 57 N N 0.505 119.231 118.700 0.044 0.000 2.741 57 N HA -0.203 4.563 4.740 0.044 0.000 0.251 57 N C -0.396 175.207 175.510 0.156 0.000 1.112 57 N CA 0.519 53.624 53.050 0.093 0.000 0.750 57 N CB -1.548 37.006 38.487 0.112 0.000 1.119 57 N HN 0.746 nan 8.380 nan 0.000 0.561 58 N N -0.529 118.232 118.700 0.102 0.000 2.721 58 N HA -0.195 4.571 4.740 0.044 0.000 0.249 58 N C -0.702 174.915 175.510 0.179 0.000 1.072 58 N CA 1.240 54.367 53.050 0.128 0.000 0.710 58 N CB -0.842 37.728 38.487 0.140 0.000 0.993 58 N HN 0.660 nan 8.380 nan 0.000 0.547 59 Q N -0.536 119.227 119.800 -0.063 0.000 2.306 59 Q HA 0.374 4.741 4.340 0.044 0.000 0.241 59 Q C 0.169 175.977 176.000 -0.320 0.000 0.948 59 Q CA -0.189 55.267 55.803 -0.579 0.000 0.886 59 Q CB 1.094 29.435 28.738 -0.663 0.000 1.227 59 Q HN 0.312 nan 8.270 nan 0.000 0.457 60 c N 0.937 119.307 118.600 -0.383 0.000 2.539 60 c HA 0.243 4.839 4.570 0.044 0.000 0.392 60 c C 0.463 174.546 174.090 -0.013 0.000 1.269 60 c CA -0.915 55.366 56.329 -0.081 0.000 2.250 60 c CB 0.161 42.698 42.510 0.046 0.000 2.584 60 c HN 0.790 nan 8.230 nan 0.000 0.589 61 c N 4.558 123.183 118.600 0.042 0.000 2.273 61 c HA 0.562 5.158 4.570 0.044 0.000 0.328 61 c C 0.975 175.125 174.090 0.100 0.000 1.275 61 c CA -0.296 56.079 56.329 0.078 0.000 1.704 61 c CB -1.043 41.483 42.510 0.027 0.000 2.326 61 c HN 1.090 nan 8.230 nan 0.000 0.517 62 S N 4.421 120.223 115.700 0.170 0.000 2.626 62 S HA 0.113 4.609 4.470 0.044 0.000 0.257 62 S C 0.883 175.441 174.600 -0.069 0.000 1.288 62 S CA -0.177 58.048 58.200 0.042 0.000 0.980 62 S CB 0.443 63.644 63.200 0.002 0.000 0.975 62 S HN 0.884 nan 8.310 nan 0.000 0.577 63 Q N -0.610 119.023 119.800 -0.278 0.000 2.431 63 Q HA 0.085 4.451 4.340 0.044 0.000 0.210 63 Q C -0.354 175.321 176.000 -0.541 0.000 0.958 63 Q CA 0.772 56.319 55.803 -0.427 0.000 0.957 63 Q CB -0.598 27.805 28.738 -0.559 0.000 1.007 63 Q HN 0.847 nan 8.270 nan 0.000 0.511 64 Y N -0.592 119.734 120.300 0.044 0.000 2.563 64 Y HA 0.381 4.956 4.550 0.042 0.000 0.250 64 Y C 1.052 176.961 175.900 0.014 0.000 1.126 64 Y CA -0.352 57.800 58.100 0.088 0.000 1.231 64 Y CB 1.328 39.913 38.460 0.207 0.000 1.288 64 Y HN 0.207 nan 8.280 nan 0.000 0.537 65 G N 0.418 109.267 108.800 0.081 0.000 2.303 65 G HA2 -0.276 3.710 3.960 0.044 0.000 0.260 65 G HA3 -0.276 3.710 3.960 0.044 0.000 0.260 65 G C -0.964 173.795 174.900 -0.234 0.000 1.106 65 G CA -0.430 44.620 45.100 -0.083 0.000 0.900 65 G HN 0.262 nan 8.290 nan 0.000 0.495 66 Y N -0.997 119.395 120.300 0.153 0.000 2.406 66 Y HA 0.533 5.107 4.550 0.040 0.000 0.340 66 Y C 0.944 176.999 175.900 0.258 0.000 0.975 66 Y CA -1.047 57.178 58.100 0.210 0.000 1.056 66 Y CB 1.455 40.090 38.460 0.291 0.000 1.210 66 Y HN 0.392 nan 8.280 nan 0.000 0.448 67 c N 2.345 121.087 118.600 0.237 0.000 2.536 67 c HA 0.921 5.517 4.570 0.044 0.000 0.396 67 c C 0.959 174.863 174.090 -0.309 0.000 1.279 67 c CA -0.007 56.317 56.329 -0.008 0.000 2.148 67 c CB -0.100 42.367 42.510 -0.072 0.000 2.584 67 c HN 1.071 nan 8.230 nan 0.000 0.579 68 G N 0.986 109.376 108.800 -0.683 0.000 2.335 68 G HA2 0.586 4.572 3.960 0.044 0.000 0.291 68 G HA3 0.586 4.572 3.960 0.044 0.000 0.291 68 G C -1.868 172.381 174.900 -1.085 0.000 1.261 68 G CA -0.398 44.018 45.100 -1.139 0.000 0.871 68 G HN 0.416 nan 8.290 nan 0.000 0.491 69 F N -0.244 119.458 119.950 -0.414 0.000 2.629 69 F HA 0.831 5.358 4.527 -0.000 0.000 0.316 69 F C 0.684 176.520 175.800 0.061 0.000 1.081 69 F CA 0.259 58.208 58.000 -0.085 0.000 0.954 69 F CB 2.170 41.136 39.000 -0.056 0.000 1.337 69 F HN 1.751 nan 8.300 nan 0.000 0.474 70 G N 0.153 109.156 108.800 0.339 0.000 2.619 70 G HA2 0.358 4.344 3.960 0.044 0.000 0.686 70 G HA3 0.358 4.344 3.960 0.044 0.000 0.686 70 G C 0.406 175.449 174.900 0.239 0.000 1.256 70 G CA -0.215 45.035 45.100 0.251 0.000 0.826 70 G HN 1.305 nan 8.290 nan 0.000 0.619 71 A N -0.105 122.808 122.820 0.155 0.000 1.903 71 A HA -0.088 4.258 4.320 0.044 0.000 0.219 71 A C 2.093 179.735 177.584 0.095 0.000 1.191 71 A CA 2.728 54.829 52.037 0.108 0.000 0.638 71 A CB -0.595 18.447 19.000 0.070 0.000 0.823 71 A HN 1.103 nan 8.150 nan 0.000 0.451 72 E N -1.739 118.518 120.200 0.095 0.000 2.219 72 E HA -0.186 4.190 4.350 0.044 0.000 0.198 72 E C 1.362 177.861 176.600 -0.168 0.000 0.998 72 E CA 1.688 58.063 56.400 -0.041 0.000 0.818 72 E CB -0.285 29.356 29.700 -0.097 0.000 0.741 72 E HN 0.879 nan 8.360 nan 0.000 0.477 73 Y N -3.042 117.296 120.300 0.064 0.000 2.607 73 Y HA 0.136 4.717 4.550 0.052 0.000 0.276 73 Y C 1.839 177.758 175.900 0.032 0.000 1.117 73 Y CA 0.058 58.185 58.100 0.046 0.000 1.273 73 Y CB 0.403 38.874 38.460 0.019 0.000 1.282 73 Y HN 0.025 nan 8.280 nan 0.000 0.514 74 c N -0.062 118.662 118.600 0.207 0.000 2.799 74 c HA 0.382 4.978 4.570 0.044 0.000 0.267 74 c C 2.095 176.236 174.090 0.085 0.000 1.257 74 c CA 0.280 56.693 56.329 0.141 0.000 1.702 74 c CB -1.214 41.397 42.510 0.168 0.000 1.934 74 c HN 0.622 nan 8.230 nan 0.000 0.594 75 G N 0.807 109.647 108.800 0.067 0.000 3.048 75 G HA2 0.460 4.446 3.960 0.044 0.000 0.151 75 G HA3 0.460 4.446 3.960 0.044 0.000 0.151 75 G C 0.372 175.279 174.900 0.011 0.000 1.803 75 G CA 0.601 45.722 45.100 0.036 0.000 1.047 75 G HN 0.557 nan 8.290 nan 0.000 0.513 76 A N -1.880 120.935 122.820 -0.009 0.000 2.386 76 A HA 0.515 4.861 4.320 0.044 0.000 0.248 76 A C 1.585 179.130 177.584 -0.064 0.000 1.082 76 A CA 1.051 53.072 52.037 -0.027 0.000 0.789 76 A CB -0.217 18.766 19.000 -0.028 0.000 1.025 76 A HN 2.362 nan 8.150 nan 0.000 0.490 77 G N -0.538 108.219 108.800 -0.071 0.000 2.189 77 G HA2 -0.299 3.688 3.960 0.044 0.000 0.267 77 G HA3 -0.299 3.688 3.960 0.044 0.000 0.267 77 G C 0.815 175.660 174.900 -0.092 0.000 0.975 77 G CA 0.625 45.657 45.100 -0.113 0.000 0.644 77 G HN 1.874 nan 8.290 nan 0.000 0.537 78 c N 1.415 119.987 118.600 -0.047 0.000 2.517 78 c HA 0.377 4.973 4.570 0.044 0.000 0.403 78 c C 1.930 176.016 174.090 -0.007 0.000 1.467 78 c CA 0.953 57.275 56.329 -0.011 0.000 1.542 78 c CB -0.294 42.230 42.510 0.023 0.000 2.482 78 c HN 0.626 nan 8.230 nan 0.000 0.610 79 Q N 3.542 123.338 119.800 -0.006 0.000 2.392 79 Q HA 0.309 4.675 4.340 0.044 0.000 0.203 79 Q C 0.875 176.880 176.000 0.007 0.000 0.917 79 Q CA 0.607 56.406 55.803 -0.007 0.000 0.939 79 Q CB 0.468 29.196 28.738 -0.017 0.000 1.063 79 Q HN 1.024 nan 8.270 nan 0.000 0.516 80 G N -1.202 107.609 108.800 0.018 0.000 2.316 80 G HA2 0.412 4.398 3.960 0.044 0.000 0.296 80 G HA3 0.412 4.398 3.960 0.044 0.000 0.296 80 G C -0.626 174.290 174.900 0.026 0.000 1.399 80 G CA -0.231 44.882 45.100 0.021 0.000 0.833 80 G HN 0.321 nan 8.290 nan 0.000 0.565 81 G N -0.664 108.152 108.800 0.028 0.000 2.698 81 G HA2 0.178 4.164 3.960 0.044 0.000 0.225 81 G HA3 0.178 4.164 3.960 0.044 0.000 0.225 81 G C -2.370 172.563 174.900 0.055 0.000 1.345 81 G CA 0.078 45.200 45.100 0.037 0.000 0.871 81 G HN 1.190 nan 8.290 nan 0.000 0.540 82 P HA 0.286 nan 4.420 nan 0.000 0.238 82 P C 0.667 178.018 177.300 0.084 0.000 1.729 82 P CA -0.073 63.073 63.100 0.077 0.000 1.055 82 P CB -0.855 30.913 31.700 0.114 0.000 1.980 83 c N 1.715 120.354 118.600 0.066 0.000 2.705 83 c HA 0.144 4.741 4.570 0.044 0.000 0.382 83 c C 2.438 176.560 174.090 0.053 0.000 1.322 83 c CA -0.306 56.062 56.329 0.064 0.000 2.290 83 c CB -0.141 42.401 42.510 0.054 0.000 2.650 83 c HN 0.483 nan 8.230 nan 0.000 0.695 84 R N 1.028 121.558 120.500 0.050 0.000 2.062 84 R HA 0.077 4.443 4.340 0.044 0.000 0.226 84 R C 0.963 177.276 176.300 0.021 0.000 1.125 84 R CA 1.088 57.209 56.100 0.034 0.000 0.966 84 R CB -0.349 29.973 30.300 0.036 0.000 0.861 84 R HN 0.807 nan 8.270 nan 0.000 0.433 85 A N 2.125 124.961 122.820 0.027 0.000 2.450 85 A HA 0.049 4.395 4.320 0.044 0.000 0.255 85 A C -0.603 177.005 177.584 0.041 0.000 1.096 85 A CA -0.445 51.608 52.037 0.026 0.000 0.778 85 A CB 0.120 19.139 19.000 0.032 0.000 1.031 85 A HN 0.162 nan 8.150 nan 0.000 0.494 86 D N 0.926 121.340 120.400 0.023 0.000 2.548 86 D HA 0.029 4.695 4.640 0.044 0.000 0.231 86 D C -0.108 176.307 176.300 0.191 0.000 1.142 86 D CA 1.242 55.269 54.000 0.044 0.000 0.866 86 D CB 0.515 41.235 40.800 -0.134 0.000 1.190 86 D HN 0.403 nan 8.370 nan 0.000 0.469 87 I N 2.614 123.351 120.570 0.278 0.000 2.354 87 I HA 0.106 4.302 4.170 0.044 0.000 0.286 87 I C 0.792 177.110 176.117 0.334 0.000 1.007 87 I CA -0.616 60.835 61.300 0.252 0.000 1.167 87 I CB 0.991 39.087 38.000 0.160 0.000 1.320 87 I HN -0.050 nan 8.210 nan 0.000 0.458 88 K N 5.282 125.804 120.400 0.203 0.000 2.295 88 K HA 0.448 4.794 4.320 0.044 0.000 0.270 88 K C -0.367 176.225 176.600 -0.013 0.000 1.011 88 K CA -0.138 56.148 56.287 -0.002 0.000 0.953 88 K CB 1.039 33.519 32.500 -0.035 0.000 0.956 88 K HN 0.810 nan 8.250 nan 0.000 0.477 89 c N -1.061 117.487 118.600 -0.087 0.000 3.306 89 c HA 0.829 5.425 4.570 0.044 0.000 0.335 89 c C 0.493 174.545 174.090 -0.064 0.000 1.382 89 c CA -0.062 56.246 56.329 -0.035 0.000 1.254 89 c CB 0.385 42.911 42.510 0.028 0.000 1.555 89 c HN 1.064 nan 8.230 nan 0.000 0.463 90 G N 1.107 109.885 108.800 -0.037 0.000 2.525 90 G HA2 -0.081 3.905 3.960 0.044 0.000 0.248 90 G HA3 -0.081 3.905 3.960 0.044 0.000 0.248 90 G C 0.960 175.828 174.900 -0.053 0.000 1.238 90 G CA 0.838 45.913 45.100 -0.040 0.000 0.926 90 G HN 2.420 nan 8.290 nan 0.000 0.574 91 S N -0.742 114.923 115.700 -0.058 0.000 2.419 91 S HA -0.118 4.378 4.470 0.044 0.000 0.233 91 S C 2.150 176.712 174.600 -0.064 0.000 1.016 91 S CA 2.471 60.638 58.200 -0.056 0.000 0.974 91 S CB -0.236 62.929 63.200 -0.059 0.000 0.786 91 S HN 0.595 nan 8.310 nan 0.000 0.492 92 Q N -0.007 119.740 119.800 -0.088 0.000 2.403 92 Q HA 0.448 4.814 4.340 0.044 0.000 0.203 92 Q C 0.917 176.861 176.000 -0.093 0.000 0.932 92 Q CA 0.724 56.467 55.803 -0.099 0.000 0.945 92 Q CB 0.356 29.004 28.738 -0.150 0.000 1.045 92 Q HN 0.489 nan 8.270 nan 0.000 0.511 93 A N -0.531 122.242 122.820 -0.078 0.000 2.594 93 A HA 0.577 4.923 4.320 0.044 0.000 0.292 93 A C 0.834 178.396 177.584 -0.038 0.000 1.026 93 A CA -0.018 51.985 52.037 -0.057 0.000 0.983 93 A CB -0.236 18.728 19.000 -0.060 0.000 1.233 93 A HN 0.217 nan 8.150 nan 0.000 0.519 94 G N -0.822 107.956 108.800 -0.036 0.000 2.225 94 G HA2 0.159 4.146 3.960 0.044 0.000 0.264 94 G HA3 0.159 4.146 3.960 0.044 0.000 0.264 94 G C 1.511 176.394 174.900 -0.028 0.000 1.060 94 G CA 0.857 45.940 45.100 -0.028 0.000 0.833 94 G HN 2.215 nan 8.290 nan 0.000 0.498 95 G N -1.012 107.769 108.800 -0.032 0.000 2.184 95 G HA2 -0.314 3.673 3.960 0.044 0.000 0.264 95 G HA3 -0.314 3.673 3.960 0.044 0.000 0.264 95 G C 0.550 175.433 174.900 -0.028 0.000 0.975 95 G CA 1.388 46.470 45.100 -0.030 0.000 0.642 95 G HN 1.375 nan 8.290 nan 0.000 0.536 96 K N 0.003 120.388 120.400 -0.026 0.000 2.518 96 K HA 0.393 4.739 4.320 0.044 0.000 0.276 96 K C 0.561 177.151 176.600 -0.016 0.000 0.974 96 K CA 0.048 56.323 56.287 -0.020 0.000 0.986 96 K CB 0.075 32.566 32.500 -0.016 0.000 0.901 96 K HN 0.286 nan 8.250 nan 0.000 0.497 97 L N 2.946 124.160 121.223 -0.014 0.000 2.334 97 L HA 0.336 4.702 4.340 0.044 0.000 0.270 97 L C -0.429 176.445 176.870 0.007 0.000 1.018 97 L CA -1.244 53.589 54.840 -0.011 0.000 0.811 97 L CB 1.899 43.939 42.059 -0.031 0.000 1.271 97 L HN 0.751 nan 8.230 nan 0.000 0.443 98 c N 2.827 121.440 118.600 0.021 0.000 2.514 98 c HA 0.310 4.907 4.570 0.044 0.000 0.392 98 c C -1.686 172.417 174.090 0.022 0.000 1.294 98 c CA -1.107 55.243 56.329 0.036 0.000 1.957 98 c CB 0.034 42.579 42.510 0.059 0.000 2.541 98 c HN 0.460 nan 8.230 nan 0.000 0.569 99 P HA 0.112 nan 4.420 nan 0.000 0.272 99 P C -0.205 177.108 177.300 0.021 0.000 1.230 99 P CA 0.251 63.360 63.100 0.015 0.000 0.788 99 P CB 0.348 32.057 31.700 0.015 0.000 0.949 100 N N 0.848 119.561 118.700 0.020 0.000 2.708 100 N HA -0.215 4.551 4.740 0.044 0.000 0.249 100 N C 0.057 175.593 175.510 0.043 0.000 1.097 100 N CA 1.043 54.110 53.050 0.029 0.000 0.710 100 N CB -2.135 36.368 38.487 0.026 0.000 1.032 100 N HN 0.558 nan 8.380 nan 0.000 0.551 101 N N -2.780 115.952 118.700 0.053 0.000 2.828 101 N HA -0.214 4.552 4.740 0.044 0.000 0.248 101 N C -0.342 175.219 175.510 0.084 0.000 1.044 101 N CA 0.791 53.898 53.050 0.094 0.000 0.851 101 N CB -1.090 37.476 38.487 0.132 0.000 1.136 101 N HN 0.337 nan 8.380 nan 0.000 0.572 102 L N 0.956 122.211 121.223 0.053 0.000 2.506 102 L HA -0.021 4.345 4.340 0.044 0.000 0.281 102 L C 1.020 177.938 176.870 0.079 0.000 1.228 102 L CA 0.437 55.301 54.840 0.041 0.000 0.850 102 L CB 0.251 42.317 42.059 0.011 0.000 1.110 102 L HN 0.190 nan 8.230 nan 0.000 0.496 103 c N 1.757 120.415 118.600 0.098 0.000 2.601 103 c HA 0.191 4.787 4.570 0.044 0.000 0.409 103 c C 0.566 174.798 174.090 0.236 0.000 1.293 103 c CA -1.082 55.350 56.329 0.170 0.000 2.101 103 c CB -0.040 42.603 42.510 0.222 0.000 2.639 103 c HN 0.842 nan 8.230 nan 0.000 0.592 104 c N 5.429 124.151 118.600 0.203 0.000 2.239 104 c HA 0.549 5.145 4.570 0.044 0.000 0.323 104 c C 0.946 175.160 174.090 0.207 0.000 1.205 104 c CA -0.389 56.066 56.329 0.209 0.000 1.584 104 c CB -1.368 41.207 42.510 0.108 0.000 2.201 104 c HN 1.085 nan 8.230 nan 0.000 0.475 105 S N 4.841 120.720 115.700 0.299 0.000 2.606 105 S HA 0.124 4.621 4.470 0.044 0.000 0.257 105 S C 1.038 175.690 174.600 0.088 0.000 1.327 105 S CA -0.200 58.133 58.200 0.222 0.000 0.984 105 S CB 0.495 63.846 63.200 0.251 0.000 0.941 105 S HN 0.854 nan 8.310 nan 0.000 0.576 106 Q N -0.113 119.619 119.800 -0.114 0.000 2.077 106 Q HA -0.116 4.251 4.340 0.044 0.000 0.206 106 Q C 1.563 177.340 176.000 -0.372 0.000 0.989 106 Q CA 1.818 57.348 55.803 -0.456 0.000 0.853 106 Q CB -0.246 27.843 28.738 -1.083 0.000 0.907 106 Q HN 0.835 nan 8.270 nan 0.000 0.418 107 W N 0.119 121.414 121.300 -0.007 0.000 3.077 107 W HA 0.198 4.882 4.660 0.041 0.000 0.245 107 W C 0.642 177.064 176.519 -0.161 0.000 1.316 107 W CA 0.611 57.962 57.345 0.010 0.000 1.537 107 W CB -0.018 29.538 29.460 0.159 0.000 1.131 107 W HN 0.352 nan 8.180 nan 0.000 0.695 108 G N 1.270 110.083 108.800 0.023 0.000 2.341 108 G HA2 -0.266 3.721 3.960 0.044 0.000 0.278 108 G HA3 -0.266 3.721 3.960 0.044 0.000 0.278 108 G C -0.935 173.714 174.900 -0.419 0.000 1.111 108 G CA -0.495 44.495 45.100 -0.185 0.000 0.982 108 G HN 0.105 nan 8.290 nan 0.000 0.502 109 F N -0.922 119.163 119.950 0.225 0.000 2.576 109 F HA 0.575 5.126 4.527 0.040 0.000 0.313 109 F C 0.876 176.891 175.800 0.359 0.000 1.078 109 F CA -1.213 56.944 58.000 0.261 0.000 0.921 109 F CB 1.499 40.668 39.000 0.282 0.000 1.232 109 F HN 0.238 nan 8.300 nan 0.000 0.459 110 c N 1.991 120.858 118.600 0.445 0.000 2.527 110 c HA 0.827 5.424 4.570 0.044 0.000 0.396 110 c C 0.770 174.898 174.090 0.063 0.000 1.289 110 c CA -0.175 56.308 56.329 0.256 0.000 2.047 110 c CB -0.422 42.171 42.510 0.138 0.000 2.568 110 c HN 1.018 nan 8.230 nan 0.000 0.573 111 G N 2.115 110.771 108.800 -0.238 0.000 2.428 111 G HA2 0.547 4.533 3.960 0.044 0.000 0.304 111 G HA3 0.547 4.533 3.960 0.044 0.000 0.304 111 G C -2.119 172.384 174.900 -0.662 0.000 1.303 111 G CA -0.592 43.887 45.100 -1.036 0.000 0.825 111 G HN 0.614 nan 8.290 nan 0.000 0.484 112 L N 0.209 121.039 121.223 -0.655 0.000 2.436 112 L HA 0.775 5.141 4.340 0.044 0.000 0.268 112 L C 0.444 177.302 176.870 -0.019 0.000 0.974 112 L CA 0.091 54.823 54.840 -0.180 0.000 0.826 112 L CB 2.037 44.032 42.059 -0.107 0.000 1.291 112 L HN 1.746 nan 8.230 nan 0.000 0.406 113 G N 0.598 109.480 108.800 0.136 0.000 2.353 113 G HA2 -0.075 3.911 3.960 0.044 0.000 0.424 113 G HA3 -0.075 3.911 3.960 0.044 0.000 0.424 113 G C 0.373 175.415 174.900 0.236 0.000 1.320 113 G CA -0.043 45.168 45.100 0.185 0.000 0.995 113 G HN 0.723 nan 8.290 nan 0.000 0.580 114 S N -0.630 115.173 115.700 0.170 0.000 2.383 114 S HA -0.126 4.370 4.470 0.044 0.000 0.229 114 S C 1.734 176.427 174.600 0.156 0.000 1.030 114 S CA 2.360 60.643 58.200 0.139 0.000 1.002 114 S CB -0.303 62.954 63.200 0.095 0.000 0.829 114 S HN 0.697 nan 8.310 nan 0.000 0.467 115 E N 0.366 120.662 120.200 0.159 0.000 2.333 115 E HA 0.089 4.465 4.350 0.044 0.000 0.198 115 E C 1.065 177.613 176.600 -0.088 0.000 1.007 115 E CA 1.144 57.556 56.400 0.021 0.000 0.845 115 E CB -0.260 29.364 29.700 -0.127 0.000 0.766 115 E HN 0.776 nan 8.360 nan 0.000 0.507 116 F N -1.976 118.067 119.950 0.154 0.000 2.536 116 F HA 0.100 4.660 4.527 0.057 0.000 0.278 116 F C 1.661 177.537 175.800 0.127 0.000 0.945 116 F CA -0.096 58.003 58.000 0.164 0.000 1.244 116 F CB -0.057 39.021 39.000 0.129 0.000 1.118 116 F HN -0.065 nan 8.300 nan 0.000 0.725 117 c N 0.847 119.626 118.600 0.297 0.000 2.576 117 c HA 0.438 5.034 4.570 0.044 0.000 0.267 117 c C 1.333 175.498 174.090 0.125 0.000 1.364 117 c CA -0.071 56.365 56.329 0.179 0.000 1.723 117 c CB -1.979 40.613 42.510 0.137 0.000 1.778 117 c HN 0.386 nan 8.230 nan 0.000 0.572 118 G N -1.285 107.590 108.800 0.126 0.000 2.735 118 G HA2 0.573 4.559 3.960 0.044 0.000 0.301 118 G HA3 0.573 4.559 3.960 0.044 0.000 0.301 118 G C 0.418 175.353 174.900 0.059 0.000 1.279 118 G CA 0.339 45.490 45.100 0.084 0.000 1.019 118 G HN 0.687 nan 8.290 nan 0.000 0.497 119 G N -0.378 108.442 108.800 0.034 0.000 2.622 119 G HA2 0.099 4.085 3.960 0.044 0.000 0.307 119 G HA3 0.099 4.085 3.960 0.044 0.000 0.307 119 G C 1.116 175.994 174.900 -0.035 0.000 1.226 119 G CA 0.716 45.813 45.100 -0.004 0.000 0.997 119 G HN 1.912 nan 8.290 nan 0.000 0.551 120 G N -0.216 108.523 108.800 -0.101 0.000 3.401 120 G HA2 0.375 4.361 3.960 0.044 0.000 0.251 120 G HA3 0.375 4.361 3.960 0.044 0.000 0.251 120 G C 0.502 175.353 174.900 -0.082 0.000 0.960 120 G CA 0.908 45.936 45.100 -0.120 0.000 1.900 120 G HN 1.297 nan 8.290 nan 0.000 0.645 121 c N 1.360 119.951 118.600 -0.015 0.000 2.619 121 c HA 0.203 4.799 4.570 0.044 0.000 0.389 121 c C 1.834 175.937 174.090 0.022 0.000 1.314 121 c CA -0.412 55.936 56.329 0.032 0.000 1.678 121 c CB -0.417 42.136 42.510 0.071 0.000 2.398 121 c HN 0.798 nan 8.230 nan 0.000 0.582 122 Q N 3.447 123.258 119.800 0.018 0.000 1.969 122 Q HA 0.019 4.385 4.340 0.044 0.000 0.198 122 Q C 1.105 177.122 176.000 0.028 0.000 0.978 122 Q CA 1.577 57.384 55.803 0.007 0.000 0.830 122 Q CB -0.103 28.630 28.738 -0.007 0.000 0.896 122 Q HN 0.893 nan 8.270 nan 0.000 0.431 123 S N -1.867 113.862 115.700 0.048 0.000 2.806 123 S HA 0.772 5.268 4.470 0.044 0.000 0.306 123 S C 0.177 174.836 174.600 0.099 0.000 1.167 123 S CA -0.292 57.942 58.200 0.057 0.000 0.847 123 S CB 2.033 65.241 63.200 0.015 0.000 1.216 123 S HN 0.626 nan 8.310 nan 0.000 0.532 124 G N 0.401 109.275 108.800 0.124 0.000 2.482 124 G HA2 0.337 4.323 3.960 0.044 0.000 0.214 124 G HA3 0.337 4.323 3.960 0.044 0.000 0.214 124 G C 0.264 175.300 174.900 0.227 0.000 1.271 124 G CA -0.105 45.094 45.100 0.165 0.000 0.944 124 G HN 1.957 nan 8.290 nan 0.000 0.568 125 A N -0.415 122.496 122.820 0.150 0.000 3.019 125 A HA 0.506 4.852 4.320 0.044 0.000 0.262 125 A C 1.197 178.818 177.584 0.062 0.000 1.509 125 A CA 0.898 52.983 52.037 0.079 0.000 1.159 125 A CB -1.328 17.701 19.000 0.049 0.000 1.042 125 A HN 1.593 nan 8.150 nan 0.000 0.641 126 c N 0.403 119.053 118.600 0.083 0.000 2.692 126 c HA 0.193 4.789 4.570 0.044 0.000 0.409 126 c C 1.990 176.104 174.090 0.040 0.000 1.284 126 c CA 0.607 56.981 56.329 0.074 0.000 1.909 126 c CB 0.135 42.690 42.510 0.076 0.000 2.713 126 c HN 0.809 nan 8.230 nan 0.000 0.649 127 S N -0.710 115.018 115.700 0.046 0.000 2.557 127 S HA -0.029 4.468 4.470 0.044 0.000 0.223 127 S C 1.242 175.859 174.600 0.030 0.000 0.969 127 S CA 0.415 58.634 58.200 0.031 0.000 0.927 127 S CB -0.512 62.712 63.200 0.040 0.000 0.806 127 S HN 0.943 nan 8.310 nan 0.000 0.489 128 T N -1.058 113.516 114.554 0.033 0.000 2.995 128 T HA -0.026 4.350 4.350 0.044 0.000 0.269 128 T C 0.674 175.391 174.700 0.028 0.000 1.091 128 T CA 0.879 62.997 62.100 0.030 0.000 1.128 128 T CB -0.879 68.006 68.868 0.029 0.000 0.891 128 T HN 0.335 nan 8.240 nan 0.000 0.492 129 D N 1.231 121.646 120.400 0.025 0.000 2.701 129 D HA -0.136 4.530 4.640 0.044 0.000 0.235 129 D C 0.148 176.472 176.300 0.040 0.000 1.155 129 D CA 1.152 55.170 54.000 0.029 0.000 0.649 129 D CB -1.650 39.171 40.800 0.035 0.000 1.050 129 D HN 0.981 nan 8.370 nan 0.000 0.425 130 K N 0.269 120.692 120.400 0.039 0.000 2.448 130 K HA 0.416 4.762 4.320 0.044 0.000 0.278 130 K C -1.789 174.842 176.600 0.051 0.000 1.009 130 K CA -0.364 55.947 56.287 0.040 0.000 0.995 130 K CB -0.308 32.212 32.500 0.034 0.000 0.917 130 K HN 0.183 nan 8.250 nan 0.000 0.481 131 P HA 0.343 nan 4.420 nan 0.000 0.273 131 P C -0.127 177.209 177.300 0.060 0.000 1.258 131 P CA -0.387 62.750 63.100 0.062 0.000 0.802 131 P CB 0.290 32.022 31.700 0.054 0.000 1.040 132 c N -4.099 114.541 118.600 0.065 0.000 3.295 132 c HA 0.879 5.475 4.570 0.044 0.000 0.341 132 c C 0.427 174.547 174.090 0.051 0.000 1.418 132 c CA 0.170 56.533 56.329 0.057 0.000 1.240 132 c CB 0.757 43.307 42.510 0.068 0.000 1.562 132 c HN 1.052 nan 8.230 nan 0.000 0.457 133 G N 0.534 109.357 108.800 0.038 0.000 2.593 133 G HA2 0.273 4.259 3.960 0.044 0.000 0.237 133 G HA3 0.273 4.259 3.960 0.044 0.000 0.237 133 G C 0.625 175.539 174.900 0.023 0.000 1.312 133 G CA 1.768 46.885 45.100 0.028 0.000 0.896 133 G HN 2.421 nan 8.290 nan 0.000 0.574 134 K N -0.973 119.437 120.400 0.016 0.000 2.001 134 K HA -0.193 4.153 4.320 0.044 0.000 0.223 134 K C 1.955 178.568 176.600 0.022 0.000 1.055 134 K CA 2.794 59.090 56.287 0.015 0.000 0.965 134 K CB -1.060 31.445 32.500 0.009 0.000 0.730 134 K HN 1.030 nan 8.250 nan 0.000 0.449 135 D N -0.293 120.126 120.400 0.032 0.000 2.663 135 D HA 0.412 5.078 4.640 0.044 0.000 0.243 135 D C -0.174 176.148 176.300 0.036 0.000 1.218 135 D CA 0.642 54.663 54.000 0.035 0.000 0.846 135 D CB -0.348 40.480 40.800 0.047 0.000 1.014 135 D HN 0.507 nan 8.370 nan 0.000 0.476 136 A N -0.644 122.195 122.820 0.031 0.000 2.958 136 A HA 0.540 4.886 4.320 0.044 0.000 0.214 136 A C 1.138 178.736 177.584 0.023 0.000 0.902 136 A CA -0.036 52.019 52.037 0.030 0.000 1.136 136 A CB -0.212 18.811 19.000 0.039 0.000 1.250 136 A HN 0.200 nan 8.150 nan 0.000 0.497 137 G N -0.421 108.390 108.800 0.018 0.000 2.198 137 G HA2 0.124 4.110 3.960 0.044 0.000 0.260 137 G HA3 0.124 4.110 3.960 0.044 0.000 0.260 137 G C 1.605 176.512 174.900 0.012 0.000 1.025 137 G CA 0.917 46.024 45.100 0.013 0.000 0.769 137 G HN 2.352 nan 8.290 nan 0.000 0.507 138 G N -0.938 107.870 108.800 0.014 0.000 2.305 138 G HA2 -0.307 3.679 3.960 0.044 0.000 0.287 138 G HA3 -0.307 3.679 3.960 0.044 0.000 0.287 138 G C 0.429 175.337 174.900 0.014 0.000 1.036 138 G CA 1.329 46.437 45.100 0.012 0.000 0.887 138 G HN 1.289 nan 8.290 nan 0.000 0.505 139 R N -0.593 119.918 120.500 0.019 0.000 2.594 139 R HA 0.456 4.822 4.340 0.044 0.000 0.272 139 R C -0.034 176.281 176.300 0.025 0.000 1.074 139 R CA -0.317 55.795 56.100 0.020 0.000 1.105 139 R CB 0.607 30.922 30.300 0.024 0.000 1.008 139 R HN 0.083 nan 8.270 nan 0.000 0.472 140 V N 4.605 124.532 119.914 0.022 0.000 2.459 140 V HA 0.221 4.367 4.120 0.044 0.000 0.295 140 V C 0.309 176.424 176.094 0.034 0.000 1.029 140 V CA -0.920 61.395 62.300 0.024 0.000 0.874 140 V CB 1.459 33.288 31.823 0.010 0.000 0.985 140 V HN 0.937 nan 8.190 nan 0.000 0.438 141 c N 3.408 122.041 118.600 0.055 0.000 2.758 141 c HA 0.421 5.017 4.570 0.044 0.000 0.371 141 c C 1.422 175.533 174.090 0.034 0.000 1.342 141 c CA -0.170 56.212 56.329 0.087 0.000 2.257 141 c CB -0.126 42.481 42.510 0.161 0.000 2.621 141 c HN 1.034 nan 8.230 nan 0.000 0.730 142 T N -1.346 113.226 114.554 0.029 0.000 2.884 142 T HA 0.345 4.722 4.350 0.044 0.000 0.277 142 T C 0.309 174.772 174.700 -0.394 0.000 0.976 142 T CA -0.301 61.737 62.100 -0.104 0.000 0.956 142 T CB 0.177 69.011 68.868 -0.057 0.000 1.113 142 T HN 0.729 nan 8.240 nan 0.000 0.554 143 N N 0.602 119.048 118.700 -0.422 0.000 2.678 143 N HA -0.256 4.510 4.740 0.044 0.000 0.250 143 N C 0.452 175.641 175.510 -0.536 0.000 1.136 143 N CA 1.128 53.814 53.050 -0.606 0.000 0.757 143 N CB -1.653 36.181 38.487 -1.089 0.000 1.135 143 N HN 0.894 nan 8.380 nan 0.000 0.565 144 N N -2.830 115.688 118.700 -0.303 0.000 2.800 144 N HA -0.229 4.537 4.740 0.044 0.000 0.250 144 N C -1.006 174.473 175.510 -0.052 0.000 1.078 144 N CA 0.805 53.771 53.050 -0.141 0.000 0.804 144 N CB -1.364 37.061 38.487 -0.103 0.000 1.135 144 N HN 0.488 nan 8.380 nan 0.000 0.565 145 Y N 0.365 120.652 120.300 -0.022 0.000 2.652 145 Y HA 0.031 4.602 4.550 0.035 0.000 0.344 145 Y C 1.489 177.378 175.900 -0.018 0.000 1.254 145 Y CA -0.517 57.560 58.100 -0.038 0.000 1.480 145 Y CB 0.273 38.696 38.460 -0.062 0.000 1.345 145 Y HN 0.132 nan 8.280 nan 0.000 0.617 146 c N 2.513 121.216 118.600 0.172 0.000 2.585 146 c HA 0.187 4.783 4.570 0.044 0.000 0.406 146 c C 0.706 174.891 174.090 0.158 0.000 1.312 146 c CA -1.259 55.152 56.329 0.137 0.000 1.924 146 c CB -0.551 42.053 42.510 0.156 0.000 2.578 146 c HN 0.895 nan 8.230 nan 0.000 0.580 147 c N 6.201 124.879 118.600 0.129 0.000 2.168 147 c HA 0.445 5.041 4.570 0.044 0.000 0.333 147 c C 1.122 175.279 174.090 0.111 0.000 1.106 147 c CA -0.394 56.014 56.329 0.131 0.000 1.574 147 c CB -1.883 40.675 42.510 0.081 0.000 2.055 147 c HN 1.082 nan 8.230 nan 0.000 0.473 148 S N 4.412 120.225 115.700 0.188 0.000 2.560 148 S HA -0.008 4.488 4.470 0.044 0.000 0.276 148 S C 1.111 175.632 174.600 -0.131 0.000 1.350 148 S CA 0.183 58.382 58.200 -0.002 0.000 1.024 148 S CB 0.461 63.615 63.200 -0.077 0.000 0.864 148 S HN 0.937 nan 8.310 nan 0.000 0.536 149 K N -0.042 120.125 120.400 -0.389 0.000 2.555 149 K HA 0.007 4.353 4.320 0.044 0.000 0.193 149 K C 0.485 176.800 176.600 -0.476 0.000 1.032 149 K CA 0.585 56.583 56.287 -0.483 0.000 1.004 149 K CB -0.319 31.782 32.500 -0.664 0.000 0.804 149 K HN 0.834 nan 8.250 nan 0.000 0.496 150 W N 0.377 121.664 121.300 -0.022 0.000 3.278 150 W HA 0.293 4.978 4.660 0.042 0.000 0.308 150 W C 0.749 177.274 176.519 0.010 0.000 1.253 150 W CA -0.261 57.074 57.345 -0.017 0.000 1.759 150 W CB 0.818 30.253 29.460 -0.041 0.000 1.093 150 W HN 0.310 nan 8.180 nan 0.000 0.648 151 G N 0.846 109.747 108.800 0.169 0.000 2.132 151 G HA2 -0.243 3.743 3.960 0.044 0.000 0.234 151 G HA3 -0.243 3.743 3.960 0.044 0.000 0.234 151 G C -0.129 174.862 174.900 0.151 0.000 0.989 151 G CA 0.006 45.185 45.100 0.132 0.000 0.676 151 G HN 0.065 nan 8.290 nan 0.000 0.522 152 S N -0.551 115.273 115.700 0.207 0.000 2.454 152 S HA 0.603 5.099 4.470 0.044 0.000 0.306 152 S C 0.537 175.309 174.600 0.286 0.000 1.100 152 S CA -0.463 57.881 58.200 0.241 0.000 1.087 152 S CB 1.785 65.166 63.200 0.301 0.000 1.019 152 S HN 0.534 nan 8.310 nan 0.000 0.480 153 c N 2.867 121.553 118.600 0.143 0.000 2.605 153 c HA 0.862 5.459 4.570 0.044 0.000 0.404 153 c C 1.213 175.139 174.090 -0.274 0.000 1.284 153 c CA 0.082 56.432 56.329 0.036 0.000 2.199 153 c CB -0.292 42.247 42.510 0.048 0.000 2.647 153 c HN 1.113 nan 8.230 nan 0.000 0.604 154 G N 1.762 110.253 108.800 -0.515 0.000 2.317 154 G HA2 0.433 4.420 3.960 0.044 0.000 0.293 154 G HA3 0.433 4.420 3.960 0.044 0.000 0.293 154 G C -1.798 172.653 174.900 -0.748 0.000 1.287 154 G CA -0.647 43.811 45.100 -1.070 0.000 0.850 154 G HN 0.625 nan 8.290 nan 0.000 0.515 155 I N 0.281 120.457 120.570 -0.656 0.000 2.689 155 I HA 0.774 4.970 4.170 0.044 0.000 0.299 155 I C 0.481 176.620 176.117 0.036 0.000 1.059 155 I CA -0.150 61.049 61.300 -0.168 0.000 1.055 155 I CB 2.139 40.090 38.000 -0.081 0.000 1.243 155 I HN 1.611 nan 8.210 nan 0.000 0.425 156 G N 4.771 113.671 108.800 0.168 0.000 2.326 156 G HA2 0.027 4.013 3.960 0.044 0.000 0.413 156 G HA3 0.027 4.013 3.960 0.044 0.000 0.413 156 G C -2.945 172.062 174.900 0.179 0.000 1.444 156 G CA -0.837 44.383 45.100 0.200 0.000 1.002 156 G HN 0.348 nan 8.290 nan 0.000 0.649 157 P HA 0.016 nan 4.420 nan 0.000 0.219 157 P C 1.796 179.110 177.300 0.024 0.000 1.146 157 P CA 1.881 65.014 63.100 0.055 0.000 0.808 157 P CB 0.124 31.846 31.700 0.037 0.000 0.779 158 G N -3.224 105.578 108.800 0.004 0.000 2.985 158 G HA2 -0.113 3.873 3.960 0.044 0.000 0.209 158 G HA3 -0.113 3.873 3.960 0.044 0.000 0.209 158 G C 0.674 175.390 174.900 -0.306 0.000 1.165 158 G CA 0.262 45.277 45.100 -0.141 0.000 0.776 158 G HN 0.250 nan 8.290 nan 0.000 0.541 159 Y N -1.451 118.854 120.300 0.007 0.000 2.638 159 Y HA 0.170 4.748 4.550 0.047 0.000 0.275 159 Y C 2.350 178.241 175.900 -0.015 0.000 1.122 159 Y CA -0.033 58.065 58.100 -0.003 0.000 1.266 159 Y CB 0.354 38.819 38.460 0.009 0.000 1.317 159 Y HN 0.191 nan 8.280 nan 0.000 0.501 160 c N -0.382 118.305 118.600 0.144 0.000 2.865 160 c HA 0.460 5.056 4.570 0.044 0.000 0.280 160 c C 1.915 176.020 174.090 0.025 0.000 1.255 160 c CA 0.043 56.419 56.329 0.078 0.000 1.705 160 c CB -1.044 41.514 42.510 0.079 0.000 2.080 160 c HN 0.521 nan 8.230 nan 0.000 0.591 161 G N 0.695 109.500 108.800 0.007 0.000 2.481 161 G HA2 0.443 4.429 3.960 0.044 0.000 0.251 161 G HA3 0.443 4.429 3.960 0.044 0.000 0.251 161 G C 0.256 175.124 174.900 -0.054 0.000 1.492 161 G CA 0.342 45.430 45.100 -0.020 0.000 1.060 161 G HN 0.613 nan 8.290 nan 0.000 0.553 162 A N -1.715 121.065 122.820 -0.067 0.000 2.580 162 A HA 0.461 4.807 4.320 0.044 0.000 0.244 162 A C 1.611 179.101 177.584 -0.157 0.000 1.045 162 A CA 1.533 53.514 52.037 -0.093 0.000 0.761 162 A CB -0.776 18.174 19.000 -0.083 0.000 0.962 162 A HN 2.543 nan 8.150 nan 0.000 0.512 163 G N 0.604 109.315 108.800 -0.149 0.000 2.195 163 G HA2 -0.242 3.744 3.960 0.044 0.000 0.246 163 G HA3 -0.242 3.744 3.960 0.044 0.000 0.246 163 G C 0.765 175.568 174.900 -0.162 0.000 0.984 163 G CA 0.277 45.255 45.100 -0.202 0.000 0.633 163 G HN 1.872 nan 8.290 nan 0.000 0.525 164 c N 1.808 120.343 118.600 -0.107 0.000 2.517 164 c HA 0.390 4.986 4.570 0.044 0.000 0.403 164 c C 2.058 176.125 174.090 -0.039 0.000 1.467 164 c CA 1.184 57.481 56.329 -0.053 0.000 1.542 164 c CB -0.144 42.358 42.510 -0.013 0.000 2.482 164 c HN 0.634 nan 8.230 nan 0.000 0.610 165 Q N 3.191 122.976 119.800 -0.025 0.000 2.339 165 Q HA 0.136 4.502 4.340 0.044 0.000 0.205 165 Q C 0.840 176.840 176.000 -0.000 0.000 0.925 165 Q CA 0.896 56.689 55.803 -0.017 0.000 0.898 165 Q CB 0.137 28.868 28.738 -0.012 0.000 1.013 165 Q HN 0.931 nan 8.270 nan 0.000 0.504 166 S N -1.904 113.805 115.700 0.015 0.000 2.661 166 S HA 0.675 5.171 4.470 0.044 0.000 0.268 166 S C -0.015 174.603 174.600 0.031 0.000 1.162 166 S CA -0.471 57.740 58.200 0.018 0.000 0.817 166 S CB 1.334 64.545 63.200 0.018 0.000 1.141 166 S HN 0.477 nan 8.310 nan 0.000 0.477 167 G N -0.013 108.801 108.800 0.023 0.000 2.681 167 G HA2 0.284 4.270 3.960 0.044 0.000 0.220 167 G HA3 0.284 4.270 3.960 0.044 0.000 0.220 167 G C 0.433 175.348 174.900 0.026 0.000 1.353 167 G CA 0.029 45.146 45.100 0.028 0.000 0.872 167 G HN 2.109 nan 8.290 nan 0.000 0.557 168 G N -0.339 108.480 108.800 0.033 0.000 3.090 168 G HA2 0.401 4.387 3.960 0.044 0.000 0.259 168 G HA3 0.401 4.387 3.960 0.044 0.000 0.259 168 G C 0.927 175.849 174.900 0.037 0.000 0.797 168 G CA 0.851 45.968 45.100 0.029 0.000 2.032 168 G HN 1.035 nan 8.290 nan 0.000 0.614 169 c N 0.611 119.228 118.600 0.028 0.000 2.758 169 c HA 0.180 4.776 4.570 0.044 0.000 0.371 169 c C 0.869 174.970 174.090 0.018 0.000 1.342 169 c CA -0.716 55.628 56.329 0.025 0.000 2.257 169 c CB 0.633 43.150 42.510 0.011 0.000 2.621 169 c HN 0.593 nan 8.230 nan 0.000 0.730 170 D N 0.000 120.408 120.400 0.014 0.000 6.856 170 D HA 0.000 4.666 4.640 0.044 0.000 0.175 170 D CA 0.000 54.006 54.000 0.010 0.000 0.868 170 D CB 0.000 40.806 40.800 0.010 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683