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 2uwg_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 TNNYccSKXG DATA SEQUENCE ScGIGPGYcG AGcQSGGcDG 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 0.000 176.246 176.300 -0.091 0.000 0.893 2 R CA 0.000 56.006 56.100 -0.156 0.000 0.921 2 R CB 0.000 30.191 30.300 -0.182 0.000 0.687 3 c N -1.733 116.804 118.600 -0.104 0.000 3.285 3 c HA 0.955 5.524 4.570 -0.001 0.000 0.320 3 c C 1.043 175.103 174.090 -0.050 0.000 1.411 3 c CA 0.209 56.510 56.329 -0.047 0.000 1.429 3 c CB 1.245 43.750 42.510 -0.009 0.000 1.812 3 c HN 1.327 nan 8.230 nan 0.000 0.454 4 G N 0.512 109.296 108.800 -0.027 0.000 2.552 4 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.265 4 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.265 4 G C 0.650 175.530 174.900 -0.032 0.000 1.234 4 G CA 1.043 46.128 45.100 -0.025 0.000 0.944 4 G HN 1.378 nan 8.290 nan 0.000 0.568 5 E N -0.355 119.824 120.200 -0.034 0.000 2.209 5 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 5 E C 2.313 178.889 176.600 -0.039 0.000 0.993 5 E CA 1.864 58.244 56.400 -0.033 0.000 0.819 5 E CB -0.085 29.595 29.700 -0.034 0.000 0.745 5 E HN 0.482 nan 8.360 nan 0.000 0.477 6 Q N -1.094 118.672 119.800 -0.056 0.000 2.403 6 Q HA 0.174 4.513 4.340 -0.001 0.000 0.203 6 Q C 0.388 176.343 176.000 -0.075 0.000 0.932 6 Q CA 0.767 56.528 55.803 -0.071 0.000 0.945 6 Q CB 1.412 30.083 28.738 -0.112 0.000 1.045 6 Q HN 0.206 nan 8.270 nan 0.000 0.511 7 G N -1.104 107.660 108.800 -0.060 0.000 4.876 7 G HA2 0.282 4.241 3.960 -0.001 0.000 0.219 7 G HA3 0.282 4.241 3.960 -0.001 0.000 0.219 7 G C -0.459 174.424 174.900 -0.029 0.000 0.877 7 G CA -0.440 44.631 45.100 -0.049 0.000 0.718 7 G HN -0.048 nan 8.290 nan 0.000 0.518 8 S N 1.163 116.850 115.700 -0.022 0.000 3.641 8 S HA -0.232 4.238 4.470 -0.001 0.000 0.346 8 S C 1.204 175.798 174.600 -0.010 0.000 1.074 8 S CA 0.757 58.950 58.200 -0.012 0.000 1.026 8 S CB -1.303 61.893 63.200 -0.007 0.000 0.908 8 S HN 0.968 nan 8.310 nan 0.000 0.479 9 N N -1.845 116.847 118.700 -0.013 0.000 2.708 9 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 9 N C 0.109 175.615 175.510 -0.006 0.000 1.123 9 N CA 1.703 54.747 53.050 -0.010 0.000 0.739 9 N CB -1.379 37.104 38.487 -0.006 0.000 1.113 9 N HN 0.666 nan 8.380 nan 0.000 0.561 10 M N 0.630 120.224 119.600 -0.008 0.000 2.240 10 M HA 0.060 4.540 4.480 -0.001 0.000 0.317 10 M C 0.710 177.010 176.300 -0.000 0.000 1.087 10 M CA 1.029 56.326 55.300 -0.004 0.000 1.176 10 M CB 0.466 33.062 32.600 -0.006 0.000 1.439 10 M HN -0.021 nan 8.290 nan 0.000 0.452 11 E N -0.099 120.105 120.200 0.006 0.000 2.256 11 E HA 0.366 4.715 4.350 -0.001 0.000 0.267 11 E C -1.379 175.230 176.600 0.015 0.000 0.892 11 E CA -0.899 55.509 56.400 0.013 0.000 0.775 11 E CB 1.932 31.643 29.700 0.019 0.000 1.207 11 E HN 0.614 nan 8.360 nan 0.000 0.420 12 c N 3.025 121.636 118.600 0.018 0.000 2.534 12 c HA 0.356 4.925 4.570 -0.001 0.000 0.385 12 c C -1.775 172.324 174.090 0.014 0.000 1.264 12 c CA -1.218 55.119 56.329 0.014 0.000 2.342 12 c CB -0.647 41.870 42.510 0.012 0.000 2.564 12 c HN 0.584 nan 8.230 nan 0.000 0.603 13 P HA 0.134 nan 4.420 nan 0.000 0.272 13 P C -0.264 177.040 177.300 0.007 0.000 1.230 13 P CA 0.243 63.347 63.100 0.007 0.000 0.788 13 P CB 0.300 32.000 31.700 0.001 0.000 0.949 14 N N 0.726 119.432 118.700 0.009 0.000 2.747 14 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 14 N C -0.257 175.266 175.510 0.022 0.000 1.107 14 N CA 1.156 54.210 53.050 0.007 0.000 0.707 14 N CB -2.255 36.230 38.487 -0.004 0.000 1.054 14 N HN 0.660 nan 8.380 nan 0.000 0.555 15 N N -2.324 116.403 118.700 0.044 0.000 2.753 15 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 15 N C -0.512 175.025 175.510 0.046 0.000 1.097 15 N CA 0.692 53.783 53.050 0.068 0.000 0.786 15 N CB -0.627 37.921 38.487 0.102 0.000 1.137 15 N HN 0.265 nan 8.380 nan 0.000 0.566 16 L N 0.806 122.041 121.223 0.019 0.000 2.506 16 L HA 0.035 4.375 4.340 -0.001 0.000 0.281 16 L C 0.625 177.501 176.870 0.010 0.000 1.228 16 L CA 0.205 55.041 54.840 -0.007 0.000 0.850 16 L CB 0.201 42.235 42.059 -0.042 0.000 1.110 16 L HN 0.238 nan 8.230 nan 0.000 0.496 17 c N 2.304 120.909 118.600 0.009 0.000 2.593 17 c HA 0.201 4.771 4.570 -0.001 0.000 0.409 17 c C 0.640 174.792 174.090 0.104 0.000 1.304 17 c CA -1.193 55.162 56.329 0.043 0.000 2.007 17 c CB -0.031 42.496 42.510 0.028 0.000 2.614 17 c HN 0.856 nan 8.230 nan 0.000 0.585 18 c N 5.484 124.136 118.600 0.088 0.000 2.303 18 c HA 0.531 5.100 4.570 -0.001 0.000 0.341 18 c C 1.039 175.200 174.090 0.117 0.000 1.244 18 c CA -0.249 56.149 56.329 0.115 0.000 1.765 18 c CB -1.307 41.234 42.510 0.052 0.000 2.379 18 c HN 1.080 nan 8.230 nan 0.000 0.530 19 S N 4.741 120.558 115.700 0.195 0.000 2.617 19 S HA 0.103 4.573 4.470 -0.001 0.000 0.259 19 S C 1.272 175.894 174.600 0.038 0.000 1.301 19 S CA 0.203 58.446 58.200 0.072 0.000 0.984 19 S CB 0.595 63.769 63.200 -0.043 0.000 0.954 19 S HN 0.913 nan 8.310 nan 0.000 0.572 20 Q N -0.109 119.675 119.800 -0.027 0.000 2.248 20 Q HA -0.216 4.123 4.340 -0.001 0.000 0.208 20 Q C 1.025 176.959 176.000 -0.109 0.000 0.984 20 Q CA 1.793 57.538 55.803 -0.096 0.000 0.875 20 Q CB -0.701 27.927 28.738 -0.182 0.000 0.910 20 Q HN 0.874 nan 8.270 nan 0.000 0.433 21 Y N 0.597 120.907 120.300 0.017 0.000 2.511 21 Y HA 0.239 4.788 4.550 -0.001 0.000 0.279 21 Y C 1.352 177.236 175.900 -0.027 0.000 1.157 21 Y CA 0.654 58.802 58.100 0.080 0.000 1.300 21 Y CB 0.654 39.263 38.460 0.248 0.000 1.052 21 Y HN 0.359 nan 8.280 nan 0.000 0.529 22 G N -0.294 108.549 108.800 0.072 0.000 2.248 22 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 22 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 22 G C -0.736 173.960 174.900 -0.340 0.000 1.085 22 G CA -0.372 44.653 45.100 -0.126 0.000 0.845 22 G HN 0.327 nan 8.290 nan 0.000 0.494 23 Y N -1.487 118.903 120.300 0.151 0.000 2.536 23 Y HA 0.636 5.185 4.550 -0.002 0.000 0.347 23 Y C 0.929 176.990 175.900 0.268 0.000 1.000 23 Y CA -1.143 57.070 58.100 0.187 0.000 1.051 23 Y CB 1.497 40.087 38.460 0.217 0.000 1.259 23 Y HN 0.288 nan 8.280 nan 0.000 0.468 24 c N 1.738 120.515 118.600 0.296 0.000 2.388 24 c HA 0.912 5.482 4.570 -0.001 0.000 0.362 24 c C 0.839 174.760 174.090 -0.281 0.000 1.266 24 c CA -0.033 56.345 56.329 0.082 0.000 2.028 24 c CB -0.107 42.414 42.510 0.019 0.000 2.440 24 c HN 1.035 nan 8.230 nan 0.000 0.547 25 G N 2.218 110.671 108.800 -0.578 0.000 2.428 25 G HA2 0.599 4.558 3.960 -0.001 0.000 0.305 25 G HA3 0.599 4.558 3.960 -0.001 0.000 0.305 25 G C -1.823 172.736 174.900 -0.568 0.000 1.260 25 G CA -0.378 44.077 45.100 -1.076 0.000 0.853 25 G HN 0.575 nan 8.290 nan 0.000 0.480 26 M N -0.382 118.951 119.600 -0.446 0.000 2.575 26 M HA 0.768 5.248 4.480 -0.001 0.000 0.284 26 M C 0.114 176.449 176.300 0.058 0.000 1.253 26 M CA 0.800 56.048 55.300 -0.087 0.000 0.861 26 M CB 1.587 34.164 32.600 -0.039 0.000 1.733 26 M HN 2.695 nan 8.290 nan 0.000 0.462 27 G N 1.398 110.277 108.800 0.131 0.000 2.710 27 G HA2 0.058 4.017 3.960 -0.001 0.000 0.668 27 G HA3 0.058 4.017 3.960 -0.001 0.000 0.668 27 G C 0.338 175.184 174.900 -0.090 0.000 1.320 27 G CA -0.066 45.148 45.100 0.191 0.000 0.860 27 G HN 1.583 nan 8.290 nan 0.000 0.538 28 G N -0.788 107.967 108.800 -0.074 0.000 2.469 28 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 28 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 28 G C 1.214 175.931 174.900 -0.305 0.000 1.136 28 G CA 1.897 46.769 45.100 -0.379 0.000 0.759 28 G HN 0.778 nan 8.290 nan 0.000 0.562 29 D N -0.981 119.333 120.400 -0.143 0.000 2.348 29 D HA 0.013 4.653 4.640 -0.001 0.000 0.216 29 D C 1.539 177.564 176.300 -0.458 0.000 0.970 29 D CA 0.699 54.543 54.000 -0.261 0.000 0.889 29 D CB 0.067 40.699 40.800 -0.280 0.000 0.912 29 D HN 0.512 nan 8.370 nan 0.000 0.524 30 Y N -0.922 119.270 120.300 -0.180 0.000 2.594 30 Y HA 0.095 4.646 4.550 0.002 0.000 0.283 30 Y C 2.338 178.079 175.900 -0.265 0.000 1.140 30 Y CA 0.133 58.145 58.100 -0.147 0.000 1.261 30 Y CB -0.043 38.361 38.460 -0.093 0.000 1.358 30 Y HN -0.048 nan 8.280 nan 0.000 0.513 31 c N 0.130 118.519 118.600 -0.352 0.000 2.673 31 c HA 0.393 4.963 4.570 -0.001 0.000 0.264 31 c C 1.890 175.466 174.090 -0.857 0.000 1.304 31 c CA 0.215 56.164 56.329 -0.634 0.000 1.727 31 c CB -1.348 40.625 42.510 -0.895 0.000 1.932 31 c HN 0.568 nan 8.230 nan 0.000 0.563 32 G N 0.105 108.402 108.800 -0.838 0.000 2.783 32 G HA2 0.192 4.151 3.960 -0.001 0.000 0.182 32 G HA3 0.192 4.151 3.960 -0.001 0.000 0.182 32 G C -0.128 174.675 174.900 -0.162 0.000 1.516 32 G CA -0.422 44.402 45.100 -0.460 0.000 1.079 32 G HN 0.381 nan 8.290 nan 0.000 0.573 33 K N 0.551 120.914 120.400 -0.062 0.000 2.476 33 K HA 0.116 4.436 4.320 -0.001 0.000 0.273 33 K C 1.172 177.731 176.600 -0.068 0.000 1.056 33 K CA 1.210 57.477 56.287 -0.034 0.000 1.150 33 K CB -0.530 31.960 32.500 -0.016 0.000 0.838 33 K HN 1.240 nan 8.250 nan 0.000 0.486 34 G N 2.937 111.705 108.800 -0.052 0.000 2.176 34 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 34 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 34 G C 0.414 175.278 174.900 -0.061 0.000 0.979 34 G CA 0.057 45.117 45.100 -0.066 0.000 0.641 34 G HN 0.839 nan 8.290 nan 0.000 0.530 35 c N 1.015 119.576 118.600 -0.064 0.000 2.538 35 c HA 0.398 4.968 4.570 -0.001 0.000 0.408 35 c C 2.005 176.082 174.090 -0.023 0.000 1.421 35 c CA 1.222 57.521 56.329 -0.050 0.000 1.642 35 c CB 0.179 42.644 42.510 -0.075 0.000 2.553 35 c HN 0.643 nan 8.230 nan 0.000 0.604 36 Q N 2.533 122.327 119.800 -0.010 0.000 2.324 36 Q HA 0.152 4.492 4.340 -0.001 0.000 0.207 36 Q C 0.229 176.228 176.000 -0.001 0.000 0.928 36 Q CA 0.787 56.585 55.803 -0.008 0.000 0.890 36 Q CB 0.212 28.945 28.738 -0.009 0.000 1.001 36 Q HN 0.971 nan 8.270 nan 0.000 0.517 37 N N -1.850 116.854 118.700 0.007 0.000 3.179 37 N HA 0.473 5.213 4.740 -0.001 0.000 0.250 37 N C -0.110 175.411 175.510 0.018 0.000 1.507 37 N CA 0.045 53.100 53.050 0.008 0.000 0.883 37 N CB 0.663 39.154 38.487 0.006 0.000 1.435 37 N HN 0.110 nan 8.380 nan 0.000 0.532 38 G N -0.514 108.299 108.800 0.022 0.000 2.542 38 G HA2 0.269 4.228 3.960 -0.001 0.000 0.235 38 G HA3 0.269 4.228 3.960 -0.001 0.000 0.235 38 G C -0.088 174.836 174.900 0.040 0.000 1.286 38 G CA 0.384 45.507 45.100 0.037 0.000 0.904 38 G HN 1.667 nan 8.290 nan 0.000 0.577 39 A N -0.491 122.365 122.820 0.060 0.000 3.033 39 A HA 0.494 4.814 4.320 -0.001 0.000 0.250 39 A C 1.098 178.750 177.584 0.113 0.000 1.633 39 A CA 0.806 52.897 52.037 0.091 0.000 1.290 39 A CB -1.248 17.826 19.000 0.123 0.000 1.048 39 A HN 1.571 nan 8.150 nan 0.000 0.648 40 c N 0.381 119.022 118.600 0.068 0.000 2.611 40 c HA -0.048 4.521 4.570 -0.001 0.000 0.416 40 c C 1.464 175.683 174.090 0.216 0.000 1.366 40 c CA -0.292 56.072 56.329 0.059 0.000 1.761 40 c CB -0.937 41.597 42.510 0.041 0.000 2.619 40 c HN 0.835 nan 8.230 nan 0.000 0.606 41 W N 1.431 122.756 121.300 0.042 0.000 2.363 41 W HA -0.009 4.650 4.660 -0.002 0.000 0.296 41 W C 1.325 177.867 176.519 0.039 0.000 1.212 41 W CA 0.765 58.132 57.345 0.037 0.000 1.260 41 W CB -1.380 28.103 29.460 0.039 0.000 1.131 41 W HN 0.500 nan 8.180 nan 0.000 0.530 42 T N 1.751 116.466 114.554 0.268 0.000 2.747 42 T HA 0.278 4.627 4.350 -0.001 0.000 0.301 42 T C 0.269 175.067 174.700 0.163 0.000 0.952 42 T CA -0.236 61.977 62.100 0.187 0.000 0.983 42 T CB 0.826 69.787 68.868 0.154 0.000 0.930 42 T HN -0.254 nan 8.240 nan 0.000 0.494 43 S N 4.471 120.282 115.700 0.185 0.000 2.560 43 S HA 0.112 4.581 4.470 -0.001 0.000 0.284 43 S C 0.764 175.474 174.600 0.183 0.000 1.327 43 S CA -0.647 57.661 58.200 0.181 0.000 1.055 43 S CB 0.343 63.686 63.200 0.238 0.000 0.868 43 S HN 0.429 nan 8.310 nan 0.000 0.506 44 K N 2.657 123.116 120.400 0.098 0.000 2.414 44 K HA 0.182 4.501 4.320 -0.001 0.000 0.272 44 K C 0.395 177.009 176.600 0.024 0.000 0.993 44 K CA -0.166 56.151 56.287 0.049 0.000 0.964 44 K CB 0.263 32.769 32.500 0.011 0.000 0.925 44 K HN 0.442 nan 8.250 nan 0.000 0.487 45 R N 0.522 120.988 120.500 -0.056 0.000 2.528 45 R HA 0.415 4.755 4.340 -0.001 0.000 0.271 45 R C 0.358 176.600 176.300 -0.097 0.000 1.056 45 R CA -0.457 55.543 56.100 -0.166 0.000 1.117 45 R CB 0.292 30.469 30.300 -0.205 0.000 1.085 45 R HN 0.989 nan 8.270 nan 0.000 0.530 46 c N -3.043 115.494 118.600 -0.106 0.000 3.306 46 c HA 0.829 5.399 4.570 -0.001 0.000 0.335 46 c C 0.637 174.696 174.090 -0.052 0.000 1.382 46 c CA -0.091 56.204 56.329 -0.057 0.000 1.254 46 c CB 0.962 43.454 42.510 -0.029 0.000 1.555 46 c HN 1.094 nan 8.230 nan 0.000 0.463 47 G N 1.576 110.357 108.800 -0.032 0.000 2.539 47 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.256 47 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.256 47 G C 1.023 175.908 174.900 -0.025 0.000 1.233 47 G CA 1.189 46.275 45.100 -0.023 0.000 0.936 47 G HN 2.615 nan 8.290 nan 0.000 0.571 48 S N -0.881 114.808 115.700 -0.017 0.000 2.419 48 S HA -0.132 4.338 4.470 -0.001 0.000 0.233 48 S C 2.040 176.628 174.600 -0.020 0.000 1.016 48 S CA 2.289 60.481 58.200 -0.014 0.000 0.974 48 S CB -0.183 63.014 63.200 -0.004 0.000 0.786 48 S HN 0.753 nan 8.310 nan 0.000 0.492 49 Q N 1.074 120.856 119.800 -0.031 0.000 2.435 49 Q HA 0.430 4.769 4.340 -0.001 0.000 0.207 49 Q C 1.146 177.108 176.000 -0.063 0.000 0.956 49 Q CA 1.015 56.789 55.803 -0.049 0.000 0.917 49 Q CB -0.032 28.660 28.738 -0.078 0.000 0.997 49 Q HN 0.749 nan 8.270 nan 0.000 0.497 50 A N -0.656 122.130 122.820 -0.057 0.000 2.806 50 A HA 0.564 4.884 4.320 -0.001 0.000 0.266 50 A C 0.779 178.341 177.584 -0.037 0.000 0.926 50 A CA -0.057 51.948 52.037 -0.054 0.000 1.068 50 A CB -0.411 18.548 19.000 -0.069 0.000 1.189 50 A HN 0.205 nan 8.150 nan 0.000 0.481 51 G N -0.520 108.263 108.800 -0.029 0.000 2.321 51 G HA2 0.105 4.065 3.960 -0.001 0.000 0.287 51 G HA3 0.105 4.065 3.960 -0.001 0.000 0.287 51 G C 1.554 176.441 174.900 -0.021 0.000 1.018 51 G CA 1.134 46.221 45.100 -0.022 0.000 0.855 51 G HN 2.317 nan 8.290 nan 0.000 0.507 52 G N -2.118 106.670 108.800 -0.022 0.000 2.159 52 G HA2 0.162 4.121 3.960 -0.001 0.000 0.256 52 G HA3 0.162 4.121 3.960 -0.001 0.000 0.256 52 G C 0.877 175.765 174.900 -0.020 0.000 0.977 52 G CA 1.087 46.176 45.100 -0.019 0.000 0.652 52 G HN 2.324 nan 8.290 nan 0.000 0.531 53 A N 0.426 123.232 122.820 -0.024 0.000 2.531 53 A HA 0.612 4.931 4.320 -0.001 0.000 0.236 53 A C 1.061 178.632 177.584 -0.022 0.000 1.062 53 A CA 1.418 53.441 52.037 -0.023 0.000 0.760 53 A CB 0.149 19.133 19.000 -0.027 0.000 0.995 53 A HN 1.811 nan 8.150 nan 0.000 0.501 54 T N -0.677 113.865 114.554 -0.019 0.000 2.944 54 T HA 0.513 4.862 4.350 -0.001 0.000 0.284 54 T C 0.182 174.869 174.700 -0.022 0.000 1.010 54 T CA -0.804 61.285 62.100 -0.018 0.000 1.025 54 T CB 0.738 69.598 68.868 -0.013 0.000 1.079 54 T HN 0.657 nan 8.240 nan 0.000 0.516 55 c N 1.810 120.393 118.600 -0.028 0.000 2.520 55 c HA 0.582 5.151 4.570 -0.001 0.000 0.376 55 c C 1.437 175.505 174.090 -0.037 0.000 1.268 55 c CA -0.482 55.822 56.329 -0.043 0.000 2.414 55 c CB 0.200 42.665 42.510 -0.075 0.000 2.521 55 c HN 1.010 nan 8.230 nan 0.000 0.618 56 T N 1.556 116.086 114.554 -0.039 0.000 2.810 56 T HA 0.237 4.587 4.350 -0.001 0.000 0.277 56 T C 0.515 175.199 174.700 -0.026 0.000 0.973 56 T CA -0.176 61.910 62.100 -0.023 0.000 0.949 56 T CB 0.205 69.066 68.868 -0.013 0.000 1.075 56 T HN 0.789 nan 8.240 nan 0.000 0.537 57 N N 0.634 119.340 118.700 0.010 0.000 2.714 57 N HA -0.205 4.534 4.740 -0.001 0.000 0.250 57 N C -0.153 175.417 175.510 0.100 0.000 1.117 57 N CA 0.781 53.861 53.050 0.051 0.000 0.719 57 N CB -1.914 36.610 38.487 0.061 0.000 1.081 57 N HN 0.810 nan 8.380 nan 0.000 0.557 58 N N -1.468 117.270 118.700 0.063 0.000 2.721 58 N HA -0.273 4.467 4.740 -0.001 0.000 0.249 58 N C -0.751 174.809 175.510 0.083 0.000 1.072 58 N CA 0.948 54.056 53.050 0.098 0.000 0.710 58 N CB -0.432 38.143 38.487 0.147 0.000 0.993 58 N HN 0.597 nan 8.380 nan 0.000 0.547 59 Q N -0.261 119.434 119.800 -0.175 0.000 2.312 59 Q HA 0.409 4.748 4.340 -0.001 0.000 0.236 59 Q C -0.143 175.680 176.000 -0.296 0.000 0.965 59 Q CA -0.359 55.074 55.803 -0.617 0.000 0.894 59 Q CB 1.180 29.509 28.738 -0.682 0.000 1.225 59 Q HN 0.265 nan 8.270 nan 0.000 0.478 60 c N 0.975 119.388 118.600 -0.311 0.000 2.452 60 c HA 0.227 4.796 4.570 -0.001 0.000 0.379 60 c C 0.492 174.589 174.090 0.012 0.000 1.275 60 c CA -1.008 55.294 56.329 -0.045 0.000 2.056 60 c CB -0.040 42.517 42.510 0.078 0.000 2.506 60 c HN 0.784 nan 8.230 nan 0.000 0.560 61 c N 5.515 124.135 118.600 0.034 0.000 2.349 61 c HA 0.485 5.055 4.570 -0.001 0.000 0.348 61 c C 1.115 175.247 174.090 0.071 0.000 1.223 61 c CA -0.219 56.147 56.329 0.062 0.000 1.746 61 c CB -1.473 41.048 42.510 0.020 0.000 2.360 61 c HN 1.075 nan 8.230 nan 0.000 0.533 62 S N 4.515 120.286 115.700 0.118 0.000 2.587 62 S HA 0.052 4.521 4.470 -0.001 0.000 0.260 62 S C 1.259 175.800 174.600 -0.097 0.000 1.353 62 S CA 0.394 58.567 58.200 -0.046 0.000 0.995 62 S CB 0.546 63.621 63.200 -0.208 0.000 0.912 62 S HN 0.913 nan 8.310 nan 0.000 0.568 63 Q N -0.012 119.634 119.800 -0.257 0.000 2.234 63 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 63 Q C 0.720 176.629 176.000 -0.151 0.000 0.980 63 Q CA 1.744 57.388 55.803 -0.266 0.000 0.869 63 Q CB -0.665 27.820 28.738 -0.423 0.000 0.912 63 Q HN 0.873 nan 8.270 nan 0.000 0.436 64 Y N 0.329 120.658 120.300 0.048 0.000 2.466 64 Y HA 0.367 4.916 4.550 -0.001 0.000 0.272 64 Y C 1.330 177.273 175.900 0.072 0.000 1.169 64 Y CA -0.346 57.822 58.100 0.115 0.000 1.285 64 Y CB 0.302 38.898 38.460 0.226 0.000 1.078 64 Y HN 0.282 nan 8.280 nan 0.000 0.523 65 G N -0.152 108.721 108.800 0.122 0.000 2.248 65 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.263 65 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.263 65 G C -0.697 174.087 174.900 -0.194 0.000 1.082 65 G CA -0.348 44.727 45.100 -0.041 0.000 0.863 65 G HN 0.360 nan 8.290 nan 0.000 0.495 66 Y N -1.354 119.027 120.300 0.135 0.000 2.485 66 Y HA 0.590 5.139 4.550 -0.001 0.000 0.345 66 Y C 0.948 176.989 175.900 0.236 0.000 0.998 66 Y CA -1.070 57.144 58.100 0.190 0.000 1.059 66 Y CB 1.599 40.224 38.460 0.276 0.000 1.234 66 Y HN 0.289 nan 8.280 nan 0.000 0.461 67 c N 2.178 120.928 118.600 0.250 0.000 2.388 67 c HA 0.898 5.468 4.570 -0.001 0.000 0.362 67 c C 0.842 174.801 174.090 -0.220 0.000 1.266 67 c CA -0.102 56.250 56.329 0.038 0.000 2.028 67 c CB -0.259 42.220 42.510 -0.053 0.000 2.440 67 c HN 1.038 nan 8.230 nan 0.000 0.547 68 G N 1.424 109.904 108.800 -0.532 0.000 2.427 68 G HA2 0.660 4.619 3.960 -0.001 0.000 0.306 68 G HA3 0.660 4.619 3.960 -0.001 0.000 0.306 68 G C -1.934 172.445 174.900 -0.869 0.000 1.280 68 G CA -0.300 44.160 45.100 -1.067 0.000 0.837 68 G HN 0.373 nan 8.290 nan 0.000 0.482 69 F N -0.166 119.544 119.950 -0.400 0.000 2.603 69 F HA 0.841 5.368 4.527 0.000 0.000 0.317 69 F C 0.710 176.538 175.800 0.047 0.000 1.066 69 F CA 0.192 58.143 58.000 -0.082 0.000 0.941 69 F CB 2.196 41.158 39.000 -0.063 0.000 1.291 69 F HN 1.605 nan 8.300 nan 0.000 0.472 70 G N 0.365 109.374 108.800 0.347 0.000 2.541 70 G HA2 0.353 4.313 3.960 -0.001 0.000 0.686 70 G HA3 0.353 4.313 3.960 -0.001 0.000 0.686 70 G C 0.345 175.387 174.900 0.236 0.000 1.286 70 G CA -0.206 45.043 45.100 0.249 0.000 0.894 70 G HN 1.199 nan 8.290 nan 0.000 0.575 71 A N -0.533 122.376 122.820 0.148 0.000 1.940 71 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 71 A C 2.047 179.663 177.584 0.053 0.000 1.176 71 A CA 2.603 54.693 52.037 0.088 0.000 0.631 71 A CB -0.495 18.536 19.000 0.052 0.000 0.814 71 A HN 0.926 nan 8.150 nan 0.000 0.446 72 E N -1.475 118.751 120.200 0.043 0.000 2.268 72 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 72 E C 1.416 177.818 176.600 -0.330 0.000 0.995 72 E CA 1.318 57.631 56.400 -0.145 0.000 0.836 72 E CB -0.289 29.300 29.700 -0.184 0.000 0.763 72 E HN 0.856 nan 8.360 nan 0.000 0.491 73 Y N -1.953 118.352 120.300 0.009 0.000 2.353 73 Y HA 0.042 4.592 4.550 0.000 0.000 0.294 73 Y C 2.060 177.960 175.900 0.001 0.000 1.135 73 Y CA 0.450 58.550 58.100 0.000 0.000 1.176 73 Y CB 0.028 38.492 38.460 0.005 0.000 1.124 73 Y HN 0.052 nan 8.280 nan 0.000 0.537 74 c N -0.399 118.313 118.600 0.187 0.000 2.590 74 c HA 0.344 4.914 4.570 -0.001 0.000 0.272 74 c C 2.056 176.187 174.090 0.068 0.000 1.338 74 c CA 0.231 56.638 56.329 0.130 0.000 1.746 74 c CB -1.228 41.383 42.510 0.169 0.000 2.020 74 c HN 0.585 nan 8.230 nan 0.000 0.531 75 G N 0.551 109.377 108.800 0.042 0.000 2.803 75 G HA2 0.446 4.405 3.960 -0.001 0.000 0.177 75 G HA3 0.446 4.405 3.960 -0.001 0.000 0.177 75 G C 0.256 175.145 174.900 -0.017 0.000 1.629 75 G CA 0.424 45.532 45.100 0.013 0.000 1.077 75 G HN 0.579 nan 8.290 nan 0.000 0.556 76 A N -1.461 121.340 122.820 -0.033 0.000 2.567 76 A HA 0.465 4.785 4.320 -0.001 0.000 0.240 76 A C 1.621 179.156 177.584 -0.082 0.000 1.053 76 A CA 1.400 53.410 52.037 -0.045 0.000 0.755 76 A CB -0.749 18.224 19.000 -0.043 0.000 0.978 76 A HN 2.486 nan 8.150 nan 0.000 0.507 77 G N 0.627 109.389 108.800 -0.063 0.000 2.179 77 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 77 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 77 G C 0.790 175.646 174.900 -0.073 0.000 0.977 77 G CA 0.461 45.513 45.100 -0.081 0.000 0.641 77 G HN 1.940 nan 8.290 nan 0.000 0.533 78 c N 0.920 119.491 118.600 -0.048 0.000 2.538 78 c HA 0.419 4.989 4.570 -0.001 0.000 0.408 78 c C 1.846 175.932 174.090 -0.007 0.000 1.421 78 c CA 1.148 57.466 56.329 -0.020 0.000 1.642 78 c CB 0.062 42.580 42.510 0.014 0.000 2.553 78 c HN 0.629 nan 8.230 nan 0.000 0.604 79 Q N 3.160 122.958 119.800 -0.004 0.000 2.281 79 Q HA 0.326 4.666 4.340 -0.001 0.000 0.215 79 Q C 0.716 176.720 176.000 0.006 0.000 0.867 79 Q CA 0.527 56.329 55.803 -0.001 0.000 0.940 79 Q CB 0.802 29.537 28.738 -0.006 0.000 1.111 79 Q HN 1.005 nan 8.270 nan 0.000 0.513 80 G N -1.117 107.691 108.800 0.013 0.000 2.368 80 G HA2 0.445 4.405 3.960 -0.001 0.000 0.293 80 G HA3 0.445 4.405 3.960 -0.001 0.000 0.293 80 G C -0.512 174.398 174.900 0.016 0.000 1.467 80 G CA -0.152 44.955 45.100 0.012 0.000 0.804 80 G HN 0.262 nan 8.290 nan 0.000 0.535 81 G N -0.382 108.428 108.800 0.016 0.000 2.642 81 G HA2 0.088 4.047 3.960 -0.001 0.000 0.231 81 G HA3 0.088 4.047 3.960 -0.001 0.000 0.231 81 G C -2.192 172.737 174.900 0.048 0.000 1.338 81 G CA 0.137 45.252 45.100 0.025 0.000 0.883 81 G HN 1.191 nan 8.290 nan 0.000 0.570 82 P HA 0.348 nan 4.420 nan 0.000 0.226 82 P C 0.578 177.933 177.300 0.091 0.000 1.783 82 P CA -0.288 62.861 63.100 0.082 0.000 0.980 82 P CB -0.747 31.022 31.700 0.115 0.000 1.967 83 c N 1.650 120.293 118.600 0.071 0.000 2.641 83 c HA 0.028 4.598 4.570 -0.001 0.000 0.412 83 c C 2.440 176.568 174.090 0.063 0.000 1.312 83 c CA -0.133 56.236 56.329 0.067 0.000 1.838 83 c CB -0.459 42.082 42.510 0.053 0.000 2.682 83 c HN 0.498 nan 8.230 nan 0.000 0.627 84 R N 1.447 121.982 120.500 0.059 0.000 2.115 84 R HA -0.017 4.322 4.340 -0.001 0.000 0.230 84 R C 1.003 177.329 176.300 0.043 0.000 1.111 84 R CA 1.139 57.267 56.100 0.048 0.000 0.976 84 R CB -0.213 30.112 30.300 0.042 0.000 0.870 84 R HN 0.829 nan 8.270 nan 0.000 0.445 85 A N 1.806 124.655 122.820 0.048 0.000 2.388 85 A HA 0.081 4.400 4.320 -0.001 0.000 0.257 85 A C -0.545 177.090 177.584 0.085 0.000 1.095 85 A CA -0.581 51.491 52.037 0.057 0.000 0.791 85 A CB 0.299 19.332 19.000 0.055 0.000 1.029 85 A HN 0.053 nan 8.150 nan 0.000 0.489 86 D N 0.584 121.048 120.400 0.107 0.000 2.472 86 D HA 0.233 4.872 4.640 -0.001 0.000 0.237 86 D C -0.276 176.181 176.300 0.261 0.000 1.141 86 D CA 1.003 55.120 54.000 0.195 0.000 0.875 86 D CB 0.517 41.433 40.800 0.194 0.000 1.192 86 D HN 0.359 nan 8.370 nan 0.000 0.450 87 I N 2.486 123.236 120.570 0.300 0.000 2.355 87 I HA 0.153 4.322 4.170 -0.001 0.000 0.288 87 I C 0.692 176.926 176.117 0.196 0.000 0.999 87 I CA -0.600 60.819 61.300 0.199 0.000 1.163 87 I CB 1.027 39.103 38.000 0.126 0.000 1.316 87 I HN -0.093 nan 8.210 nan 0.000 0.454 88 K N 5.561 125.997 120.400 0.060 0.000 2.144 88 K HA 0.704 5.024 4.320 -0.001 0.000 0.270 88 K C -0.564 175.989 176.600 -0.078 0.000 1.005 88 K CA -0.495 55.712 56.287 -0.133 0.000 0.932 88 K CB 1.459 33.855 32.500 -0.173 0.000 1.021 88 K HN 0.815 nan 8.250 nan 0.000 0.462 89 c N -1.345 117.184 118.600 -0.118 0.000 3.320 89 c HA 0.871 5.440 4.570 -0.001 0.000 0.335 89 c C 0.575 174.623 174.090 -0.070 0.000 1.430 89 c CA -0.128 56.166 56.329 -0.058 0.000 1.271 89 c CB 0.359 42.865 42.510 -0.007 0.000 1.609 89 c HN 1.047 nan 8.230 nan 0.000 0.457 90 G N 1.367 110.141 108.800 -0.044 0.000 2.562 90 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.250 90 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.250 90 G C 0.907 175.781 174.900 -0.044 0.000 1.269 90 G CA 0.981 46.058 45.100 -0.039 0.000 0.919 90 G HN 2.548 nan 8.290 nan 0.000 0.574 91 S N -0.952 114.725 115.700 -0.039 0.000 2.419 91 S HA -0.102 4.367 4.470 -0.001 0.000 0.233 91 S C 1.986 176.564 174.600 -0.036 0.000 1.016 91 S CA 2.181 60.362 58.200 -0.032 0.000 0.974 91 S CB -0.118 63.067 63.200 -0.025 0.000 0.786 91 S HN 0.732 nan 8.310 nan 0.000 0.492 92 Q N 1.186 120.954 119.800 -0.053 0.000 2.472 92 Q HA 0.425 4.764 4.340 -0.001 0.000 0.208 92 Q C 1.026 176.982 176.000 -0.073 0.000 0.958 92 Q CA 1.019 56.783 55.803 -0.066 0.000 0.932 92 Q CB -0.047 28.627 28.738 -0.107 0.000 1.007 92 Q HN 0.745 nan 8.270 nan 0.000 0.508 93 A N -0.847 121.933 122.820 -0.067 0.000 3.045 93 A HA 0.578 4.898 4.320 -0.001 0.000 0.244 93 A C 0.756 178.316 177.584 -0.039 0.000 0.917 93 A CA -0.059 51.943 52.037 -0.057 0.000 1.075 93 A CB -0.422 18.533 19.000 -0.074 0.000 1.202 93 A HN 0.220 nan 8.150 nan 0.000 0.486 94 G N -0.586 108.195 108.800 -0.032 0.000 2.179 94 G HA2 0.102 4.062 3.960 -0.001 0.000 0.257 94 G HA3 0.102 4.062 3.960 -0.001 0.000 0.257 94 G C 1.595 176.479 174.900 -0.026 0.000 1.010 94 G CA 1.016 46.100 45.100 -0.025 0.000 0.736 94 G HN 2.359 nan 8.290 nan 0.000 0.513 95 G N -0.952 107.830 108.800 -0.030 0.000 2.153 95 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 95 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 95 G C 0.358 175.238 174.900 -0.033 0.000 0.994 95 G CA 1.336 46.417 45.100 -0.031 0.000 0.698 95 G HN 1.359 nan 8.290 nan 0.000 0.521 96 K N 0.251 120.631 120.400 -0.032 0.000 2.451 96 K HA 0.420 4.740 4.320 -0.001 0.000 0.280 96 K C 1.014 177.597 176.600 -0.029 0.000 1.020 96 K CA -0.417 55.852 56.287 -0.030 0.000 1.008 96 K CB 0.110 32.594 32.500 -0.026 0.000 0.917 96 K HN 0.292 nan 8.250 nan 0.000 0.478 97 L N 3.705 124.908 121.223 -0.032 0.000 2.418 97 L HA 0.178 4.518 4.340 -0.001 0.000 0.265 97 L C 0.002 176.862 176.870 -0.016 0.000 1.143 97 L CA -1.066 53.754 54.840 -0.033 0.000 0.809 97 L CB 1.091 43.117 42.059 -0.056 0.000 1.124 97 L HN 0.724 nan 8.230 nan 0.000 0.456 98 c N 2.460 121.058 118.600 -0.004 0.000 2.514 98 c HA 0.305 4.874 4.570 -0.001 0.000 0.392 98 c C -1.695 172.396 174.090 0.001 0.000 1.294 98 c CA -1.070 55.265 56.329 0.010 0.000 1.957 98 c CB -0.015 42.511 42.510 0.028 0.000 2.541 98 c HN 0.515 nan 8.230 nan 0.000 0.569 99 P HA 0.116 nan 4.420 nan 0.000 0.270 99 P C 0.088 177.393 177.300 0.008 0.000 1.223 99 P CA 0.350 63.451 63.100 0.001 0.000 0.785 99 P CB 0.301 32.003 31.700 0.003 0.000 0.923 100 N N 1.309 120.016 118.700 0.011 0.000 2.735 100 N HA -0.228 4.511 4.740 -0.001 0.000 0.248 100 N C -0.377 175.153 175.510 0.033 0.000 1.083 100 N CA 1.117 54.178 53.050 0.020 0.000 0.703 100 N CB -2.092 36.404 38.487 0.015 0.000 1.005 100 N HN 0.663 nan 8.380 nan 0.000 0.550 101 N N -1.618 117.112 118.700 0.050 0.000 2.778 101 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 101 N C -0.201 175.351 175.510 0.070 0.000 1.069 101 N CA 0.945 54.052 53.050 0.095 0.000 0.831 101 N CB -0.709 37.849 38.487 0.118 0.000 1.142 101 N HN 0.435 nan 8.380 nan 0.000 0.573 102 L N 0.528 121.771 121.223 0.035 0.000 2.506 102 L HA 0.030 4.370 4.340 -0.001 0.000 0.281 102 L C 0.808 177.707 176.870 0.048 0.000 1.228 102 L CA 0.182 55.030 54.840 0.014 0.000 0.850 102 L CB 0.087 42.135 42.059 -0.020 0.000 1.110 102 L HN 0.233 nan 8.230 nan 0.000 0.496 103 c N 1.940 120.576 118.600 0.060 0.000 2.593 103 c HA 0.125 4.695 4.570 -0.001 0.000 0.409 103 c C 0.759 174.953 174.090 0.173 0.000 1.304 103 c CA -0.926 55.476 56.329 0.122 0.000 2.007 103 c CB 0.266 42.875 42.510 0.166 0.000 2.614 103 c HN 0.814 nan 8.230 nan 0.000 0.585 104 c N 5.616 124.301 118.600 0.141 0.000 2.256 104 c HA 0.483 5.053 4.570 -0.001 0.000 0.333 104 c C 1.127 175.305 174.090 0.146 0.000 1.183 104 c CA -0.255 56.164 56.329 0.150 0.000 1.692 104 c CB -1.597 40.953 42.510 0.067 0.000 2.274 104 c HN 1.090 nan 8.230 nan 0.000 0.509 105 S N 4.541 120.382 115.700 0.234 0.000 2.598 105 S HA 0.037 4.506 4.470 -0.001 0.000 0.256 105 S C 1.300 175.854 174.600 -0.077 0.000 1.350 105 S CA 0.432 58.665 58.200 0.056 0.000 0.984 105 S CB 0.499 63.688 63.200 -0.018 0.000 0.930 105 S HN 0.904 nan 8.310 nan 0.000 0.577 106 Q N -0.088 119.526 119.800 -0.310 0.000 2.234 106 Q HA -0.111 4.228 4.340 -0.001 0.000 0.206 106 Q C 0.907 176.702 176.000 -0.341 0.000 0.980 106 Q CA 1.342 56.888 55.803 -0.428 0.000 0.869 106 Q CB -0.305 27.999 28.738 -0.723 0.000 0.912 106 Q HN 0.877 nan 8.270 nan 0.000 0.436 107 W N 0.653 121.978 121.300 0.041 0.000 3.290 107 W HA 0.371 5.030 4.660 -0.002 0.000 0.287 107 W C 0.682 177.187 176.519 -0.024 0.000 1.288 107 W CA 0.535 57.931 57.345 0.083 0.000 1.725 107 W CB 0.161 29.743 29.460 0.203 0.000 1.103 107 W HN 0.444 nan 8.180 nan 0.000 0.670 108 G N 1.085 109.930 108.800 0.075 0.000 2.248 108 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 108 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 108 G C -0.714 173.964 174.900 -0.371 0.000 1.082 108 G CA -0.465 44.550 45.100 -0.142 0.000 0.863 108 G HN 0.078 nan 8.290 nan 0.000 0.495 109 F N -0.757 119.328 119.950 0.225 0.000 2.546 109 F HA 0.596 5.123 4.527 -0.001 0.000 0.320 109 F C 0.900 176.923 175.800 0.371 0.000 1.076 109 F CA -1.141 57.030 58.000 0.285 0.000 0.928 109 F CB 1.595 40.802 39.000 0.346 0.000 1.189 109 F HN 0.164 nan 8.300 nan 0.000 0.465 110 c N 2.092 120.933 118.600 0.400 0.000 2.435 110 c HA 0.849 5.419 4.570 -0.001 0.000 0.375 110 c C 0.741 174.762 174.090 -0.116 0.000 1.281 110 c CA -0.259 56.178 56.329 0.181 0.000 1.963 110 c CB -0.362 42.199 42.510 0.085 0.000 2.490 110 c HN 1.013 nan 8.230 nan 0.000 0.557 111 G N 2.375 110.904 108.800 -0.451 0.000 2.489 111 G HA2 0.603 4.562 3.960 -0.001 0.000 0.305 111 G HA3 0.603 4.562 3.960 -0.001 0.000 0.305 111 G C -2.017 172.508 174.900 -0.625 0.000 1.311 111 G CA -0.522 43.917 45.100 -1.102 0.000 0.813 111 G HN 0.603 nan 8.290 nan 0.000 0.480 112 L N -0.218 120.701 121.223 -0.508 0.000 2.371 112 L HA 0.815 5.155 4.340 -0.001 0.000 0.262 112 L C 0.443 177.323 176.870 0.016 0.000 1.006 112 L CA -0.106 54.658 54.840 -0.127 0.000 0.818 112 L CB 2.254 44.269 42.059 -0.074 0.000 1.354 112 L HN 1.726 nan 8.230 nan 0.000 0.415 113 G N 0.209 109.086 108.800 0.127 0.000 2.484 113 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.685 113 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.685 113 G C 0.373 175.412 174.900 0.231 0.000 1.294 113 G CA -0.120 45.094 45.100 0.189 0.000 0.879 113 G HN 0.818 nan 8.290 nan 0.000 0.646 114 S N -0.332 115.456 115.700 0.146 0.000 2.400 114 S HA -0.143 4.327 4.470 -0.001 0.000 0.232 114 S C 1.770 176.411 174.600 0.069 0.000 1.025 114 S CA 2.248 60.504 58.200 0.093 0.000 0.993 114 S CB -0.264 62.970 63.200 0.057 0.000 0.808 114 S HN 0.775 nan 8.310 nan 0.000 0.478 115 E N 0.985 121.227 120.200 0.071 0.000 2.160 115 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 115 E C 1.410 177.870 176.600 -0.233 0.000 0.991 115 E CA 1.638 57.983 56.400 -0.092 0.000 0.810 115 E CB -0.441 29.152 29.700 -0.178 0.000 0.742 115 E HN 0.792 nan 8.360 nan 0.000 0.466 116 F N -1.783 118.199 119.950 0.053 0.000 2.437 116 F HA 0.093 4.619 4.527 -0.001 0.000 0.288 116 F C 1.809 177.618 175.800 0.014 0.000 1.085 116 F CA 0.171 58.201 58.000 0.050 0.000 1.430 116 F CB 0.144 39.189 39.000 0.076 0.000 1.120 116 F HN 0.024 nan 8.300 nan 0.000 0.556 117 c N -0.282 118.433 118.600 0.193 0.000 2.912 117 c HA 0.434 5.003 4.570 -0.001 0.000 0.274 117 c C 1.923 176.041 174.090 0.047 0.000 1.248 117 c CA -0.149 56.245 56.329 0.109 0.000 1.694 117 c CB -1.281 41.287 42.510 0.097 0.000 2.024 117 c HN 0.432 nan 8.230 nan 0.000 0.605 118 G N 0.317 109.132 108.800 0.025 0.000 2.546 118 G HA2 0.441 4.400 3.960 -0.001 0.000 0.239 118 G HA3 0.441 4.400 3.960 -0.001 0.000 0.239 118 G C 0.326 175.200 174.900 -0.043 0.000 1.476 118 G CA 0.313 45.408 45.100 -0.008 0.000 1.064 118 G HN 0.490 nan 8.290 nan 0.000 0.561 119 G N -1.606 107.159 108.800 -0.057 0.000 2.178 119 G HA2 0.467 4.426 3.960 -0.001 0.000 0.244 119 G HA3 0.467 4.426 3.960 -0.001 0.000 0.244 119 G C 1.230 176.051 174.900 -0.133 0.000 1.213 119 G CA 0.809 45.862 45.100 -0.079 0.000 0.912 119 G HN 1.987 nan 8.290 nan 0.000 0.474 120 G N 0.654 109.382 108.800 -0.119 0.000 2.213 120 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.236 120 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.236 120 G C 1.075 175.896 174.900 -0.131 0.000 0.991 120 G CA 0.447 45.450 45.100 -0.160 0.000 0.629 120 G HN 1.615 nan 8.290 nan 0.000 0.517 121 c N 1.605 120.155 118.600 -0.084 0.000 2.465 121 c HA 0.383 4.953 4.570 -0.001 0.000 0.402 121 c C 2.037 176.116 174.090 -0.018 0.000 1.448 121 c CA 1.335 57.647 56.329 -0.028 0.000 1.589 121 c CB 0.037 42.554 42.510 0.012 0.000 2.535 121 c HN 0.638 nan 8.230 nan 0.000 0.600 122 Q N 2.626 122.423 119.800 -0.005 0.000 2.373 122 Q HA 0.156 4.496 4.340 -0.001 0.000 0.210 122 Q C 0.741 176.746 176.000 0.008 0.000 0.913 122 Q CA 0.880 56.678 55.803 -0.008 0.000 0.911 122 Q CB 0.264 28.992 28.738 -0.017 0.000 1.040 122 Q HN 0.955 nan 8.270 nan 0.000 0.521 123 S N -2.256 113.462 115.700 0.029 0.000 2.643 123 S HA 0.631 5.100 4.470 -0.001 0.000 0.266 123 S C 0.061 174.707 174.600 0.076 0.000 1.130 123 S CA -0.512 57.709 58.200 0.035 0.000 0.817 123 S CB 1.151 64.346 63.200 -0.009 0.000 1.107 123 S HN 0.461 nan 8.310 nan 0.000 0.471 124 G N 0.981 109.845 108.800 0.107 0.000 2.553 124 G HA2 0.287 4.247 3.960 -0.001 0.000 0.242 124 G HA3 0.287 4.247 3.960 -0.001 0.000 0.242 124 G C 0.477 175.525 174.900 0.246 0.000 1.277 124 G CA 0.015 45.228 45.100 0.188 0.000 0.910 124 G HN 2.193 nan 8.290 nan 0.000 0.576 125 A N -0.444 122.462 122.820 0.144 0.000 2.916 125 A HA 0.480 4.800 4.320 -0.001 0.000 0.254 125 A C 1.131 178.734 177.584 0.032 0.000 1.544 125 A CA 0.909 52.976 52.037 0.050 0.000 1.224 125 A CB -1.318 17.692 19.000 0.017 0.000 1.012 125 A HN 1.496 nan 8.150 nan 0.000 0.636 126 c N 0.568 119.199 118.600 0.052 0.000 2.657 126 c HA 0.211 4.781 4.570 -0.001 0.000 0.420 126 c C 2.176 176.270 174.090 0.008 0.000 1.323 126 c CA 0.441 56.792 56.329 0.037 0.000 1.894 126 c CB 0.223 42.758 42.510 0.041 0.000 2.681 126 c HN 0.839 nan 8.230 nan 0.000 0.613 127 S N 0.399 116.105 115.700 0.010 0.000 2.528 127 S HA -0.024 4.446 4.470 -0.001 0.000 0.219 127 S C 0.596 175.196 174.600 -0.001 0.000 0.985 127 S CA 0.280 58.480 58.200 0.000 0.000 0.914 127 S CB -0.612 62.592 63.200 0.008 0.000 0.776 127 S HN 0.923 nan 8.310 nan 0.000 0.526 128 T N 0.954 115.509 114.554 0.001 0.000 2.749 128 T HA 0.387 4.736 4.350 -0.001 0.000 0.295 128 T C -0.787 173.914 174.700 0.003 0.000 0.936 128 T CA -0.568 61.532 62.100 -0.000 0.000 1.060 128 T CB 1.087 69.952 68.868 -0.005 0.000 0.904 128 T HN -0.068 nan 8.240 nan 0.000 0.500 129 D N 3.029 123.433 120.400 0.006 0.000 2.639 129 D HA 0.176 4.815 4.640 -0.001 0.000 0.233 129 D C -0.040 176.270 176.300 0.017 0.000 1.161 129 D CA -0.425 53.581 54.000 0.011 0.000 1.003 129 D CB 0.188 40.998 40.800 0.015 0.000 1.034 129 D HN 0.480 nan 8.370 nan 0.000 0.514 130 K N 2.425 122.836 120.400 0.018 0.000 2.383 130 K HA 0.208 4.528 4.320 -0.001 0.000 0.286 130 K C -2.144 174.473 176.600 0.029 0.000 1.051 130 K CA -1.401 54.899 56.287 0.020 0.000 0.974 130 K CB 0.575 33.086 32.500 0.018 0.000 0.968 130 K HN 0.177 nan 8.250 nan 0.000 0.475 131 P HA -0.090 nan 4.420 nan 0.000 0.266 131 P C -0.415 176.906 177.300 0.034 0.000 1.193 131 P CA -0.321 62.797 63.100 0.030 0.000 0.770 131 P CB 0.389 32.102 31.700 0.022 0.000 0.836 132 c N 0.006 118.631 118.600 0.041 0.000 3.044 132 c HA 0.992 5.562 4.570 -0.001 0.000 0.315 132 c C 0.588 174.699 174.090 0.035 0.000 1.320 132 c CA 0.281 56.634 56.329 0.041 0.000 1.582 132 c CB 0.939 43.482 42.510 0.055 0.000 2.039 132 c HN 0.993 nan 8.230 nan 0.000 0.466 133 G N 1.640 110.458 108.800 0.030 0.000 2.545 133 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.216 133 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.216 133 G C 0.377 175.288 174.900 0.018 0.000 1.314 133 G CA 0.402 45.518 45.100 0.026 0.000 0.906 133 G HN 1.554 nan 8.290 nan 0.000 0.563 134 K N -0.524 119.885 120.400 0.015 0.000 2.209 134 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 134 K C 0.848 177.454 176.600 0.009 0.000 1.048 134 K CA 2.123 58.417 56.287 0.011 0.000 0.940 134 K CB 0.029 32.534 32.500 0.009 0.000 0.729 134 K HN 0.295 nan 8.250 nan 0.000 0.451 135 D N 0.490 120.896 120.400 0.011 0.000 2.368 135 D HA 0.166 4.805 4.640 -0.001 0.000 0.218 135 D C -0.140 176.166 176.300 0.010 0.000 1.112 135 D CA 0.191 54.197 54.000 0.009 0.000 0.834 135 D CB 1.189 41.994 40.800 0.008 0.000 0.953 135 D HN 0.383 nan 8.370 nan 0.000 0.505 136 A N -0.295 122.532 122.820 0.012 0.000 2.806 136 A HA 0.560 4.880 4.320 -0.001 0.000 0.266 136 A C 1.300 178.891 177.584 0.011 0.000 0.926 136 A CA -0.023 52.021 52.037 0.012 0.000 1.068 136 A CB -0.109 18.901 19.000 0.016 0.000 1.189 136 A HN 0.063 nan 8.150 nan 0.000 0.481 137 G N -0.813 107.992 108.800 0.008 0.000 2.168 137 G HA2 0.092 4.051 3.960 -0.001 0.000 0.257 137 G HA3 0.092 4.051 3.960 -0.001 0.000 0.257 137 G C 1.585 176.489 174.900 0.008 0.000 0.997 137 G CA 1.032 46.136 45.100 0.007 0.000 0.708 137 G HN 2.325 nan 8.290 nan 0.000 0.520 138 G N -1.174 107.632 108.800 0.010 0.000 2.143 138 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.249 138 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.249 138 G C 0.417 175.324 174.900 0.012 0.000 0.981 138 G CA 1.153 46.259 45.100 0.011 0.000 0.665 138 G HN 1.344 nan 8.290 nan 0.000 0.528 139 R N 0.368 120.876 120.500 0.013 0.000 2.537 139 R HA 0.346 4.686 4.340 -0.001 0.000 0.281 139 R C 1.015 177.327 176.300 0.020 0.000 0.988 139 R CA 0.587 56.696 56.100 0.014 0.000 1.077 139 R CB 0.357 30.667 30.300 0.016 0.000 0.932 139 R HN 0.786 nan 8.270 nan 0.000 0.409 140 V N 2.765 122.690 119.914 0.017 0.000 2.716 140 V HA 0.383 4.503 4.120 -0.001 0.000 0.304 140 V C 0.356 176.466 176.094 0.027 0.000 1.053 140 V CA -1.125 61.188 62.300 0.022 0.000 0.984 140 V CB 1.284 33.113 31.823 0.011 0.000 1.021 140 V HN 0.834 nan 8.190 nan 0.000 0.467 141 c N 3.345 121.973 118.600 0.046 0.000 2.705 141 c HA 0.504 5.074 4.570 -0.001 0.000 0.382 141 c C 1.527 175.625 174.090 0.014 0.000 1.322 141 c CA 0.401 56.771 56.329 0.069 0.000 2.290 141 c CB 0.155 42.751 42.510 0.143 0.000 2.650 141 c HN 1.211 nan 8.230 nan 0.000 0.695 142 T N -0.528 114.029 114.554 0.005 0.000 2.754 142 T HA 0.199 4.548 4.350 -0.001 0.000 0.286 142 T C 0.641 175.132 174.700 -0.347 0.000 0.997 142 T CA -0.187 61.850 62.100 -0.106 0.000 0.982 142 T CB 0.179 69.006 68.868 -0.068 0.000 1.027 142 T HN 0.813 nan 8.240 nan 0.000 0.529 143 N N 1.155 119.617 118.700 -0.397 0.000 2.713 143 N HA -0.306 4.433 4.740 -0.001 0.000 0.251 143 N C 0.472 175.668 175.510 -0.524 0.000 1.117 143 N CA 0.983 53.665 53.050 -0.613 0.000 0.770 143 N CB -1.336 36.359 38.487 -1.320 0.000 1.137 143 N HN 1.028 nan 8.380 nan 0.000 0.566 144 N N -0.860 117.671 118.700 -0.283 0.000 2.714 144 N HA -0.237 4.502 4.740 -0.001 0.000 0.250 144 N C -0.864 174.610 175.510 -0.060 0.000 1.117 144 N CA 0.562 53.531 53.050 -0.136 0.000 0.719 144 N CB -0.881 37.549 38.487 -0.096 0.000 1.081 144 N HN 0.301 nan 8.380 nan 0.000 0.557 145 Y N 0.538 120.821 120.300 -0.028 0.000 2.578 145 Y HA 0.065 4.615 4.550 -0.000 0.000 0.339 145 Y C 1.336 177.224 175.900 -0.020 0.000 1.231 145 Y CA -0.454 57.620 58.100 -0.045 0.000 1.461 145 Y CB 0.471 38.885 38.460 -0.077 0.000 1.323 145 Y HN 0.064 nan 8.280 nan 0.000 0.590 146 c N 2.453 121.155 118.600 0.171 0.000 2.593 146 c HA 0.189 4.759 4.570 -0.001 0.000 0.409 146 c C 0.718 174.903 174.090 0.158 0.000 1.304 146 c CA -1.236 55.176 56.329 0.139 0.000 2.007 146 c CB -0.500 42.102 42.510 0.152 0.000 2.614 146 c HN 0.901 nan 8.230 nan 0.000 0.585 147 c N 5.669 124.347 118.600 0.131 0.000 2.281 147 c HA 0.500 5.070 4.570 -0.001 0.000 0.336 147 c C 1.075 175.240 174.090 0.125 0.000 1.217 147 c CA -0.251 56.155 56.329 0.129 0.000 1.730 147 c CB -1.484 41.077 42.510 0.084 0.000 2.338 147 c HN 1.081 nan 8.230 nan 0.000 0.521 148 S N 5.564 121.360 115.700 0.161 0.000 2.617 148 S HA 0.280 4.750 4.470 -0.001 0.000 0.259 148 S C 0.238 174.852 174.600 0.022 0.000 1.301 148 S CA -0.430 57.809 58.200 0.066 0.000 0.984 148 S CB 0.495 63.670 63.200 -0.042 0.000 0.954 148 S HN 0.949 nan 8.310 nan 0.000 0.572 152 S N -0.437 115.325 115.700 0.104 0.000 2.568 152 S HA 0.642 5.111 4.470 -0.001 0.000 0.302 152 S C -0.025 174.716 174.600 0.235 0.000 1.082 152 S CA -0.441 57.853 58.200 0.157 0.000 1.009 152 S CB 1.877 65.191 63.200 0.190 0.000 1.069 152 S HN 0.381 nan 8.310 nan 0.000 0.500 153 c N 2.314 120.986 118.600 0.121 0.000 2.388 153 c HA 0.920 5.489 4.570 -0.001 0.000 0.362 153 c C 1.058 174.940 174.090 -0.347 0.000 1.266 153 c CA -0.118 56.218 56.329 0.012 0.000 2.028 153 c CB -0.202 42.327 42.510 0.031 0.000 2.440 153 c HN 1.068 nan 8.230 nan 0.000 0.547 154 G N 2.089 110.535 108.800 -0.590 0.000 2.428 154 G HA2 0.603 4.562 3.960 -0.001 0.000 0.304 154 G HA3 0.603 4.562 3.960 -0.001 0.000 0.304 154 G C -1.894 172.570 174.900 -0.726 0.000 1.303 154 G CA -0.504 43.840 45.100 -1.260 0.000 0.825 154 G HN 0.599 nan 8.290 nan 0.000 0.484 155 I N 0.320 120.515 120.570 -0.625 0.000 2.582 155 I HA 0.737 4.907 4.170 -0.001 0.000 0.292 155 I C 0.354 176.477 176.117 0.010 0.000 1.066 155 I CA -0.144 61.059 61.300 -0.161 0.000 1.053 155 I CB 2.191 40.137 38.000 -0.090 0.000 1.241 155 I HN 1.390 nan 8.210 nan 0.000 0.421 156 G N 5.350 114.240 108.800 0.150 0.000 2.326 156 G HA2 0.042 4.001 3.960 -0.001 0.000 0.413 156 G HA3 0.042 4.001 3.960 -0.001 0.000 0.413 156 G C -2.944 172.061 174.900 0.176 0.000 1.444 156 G CA -0.842 44.367 45.100 0.182 0.000 1.002 156 G HN 0.345 nan 8.290 nan 0.000 0.649 157 P HA -0.044 nan 4.420 nan 0.000 0.216 157 P C 2.036 179.339 177.300 0.005 0.000 1.150 157 P CA 2.098 65.224 63.100 0.043 0.000 0.843 157 P CB 0.070 31.782 31.700 0.020 0.000 0.787 158 G N -2.621 106.148 108.800 -0.051 0.000 2.509 158 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 158 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 158 G C 0.879 175.582 174.900 -0.329 0.000 1.124 158 G CA 0.627 45.591 45.100 -0.228 0.000 0.776 158 G HN 0.278 nan 8.290 nan 0.000 0.547 159 Y N -1.102 119.195 120.300 -0.005 0.000 2.472 159 Y HA 0.165 4.714 4.550 -0.002 0.000 0.288 159 Y C 2.647 178.553 175.900 0.010 0.000 1.154 159 Y CA 0.206 58.306 58.100 0.000 0.000 1.238 159 Y CB -0.062 38.394 38.460 -0.006 0.000 1.287 159 Y HN 0.140 nan 8.280 nan 0.000 0.524 160 c N 0.090 118.799 118.600 0.181 0.000 2.673 160 c HA 0.388 4.958 4.570 -0.001 0.000 0.264 160 c C 1.911 176.039 174.090 0.063 0.000 1.304 160 c CA 0.132 56.526 56.329 0.110 0.000 1.727 160 c CB -1.365 41.204 42.510 0.098 0.000 1.932 160 c HN 0.571 nan 8.230 nan 0.000 0.563 161 G N 0.499 109.327 108.800 0.046 0.000 2.624 161 G HA2 0.469 4.428 3.960 -0.001 0.000 0.217 161 G HA3 0.469 4.428 3.960 -0.001 0.000 0.217 161 G C 0.164 175.072 174.900 0.013 0.000 1.506 161 G CA 0.360 45.474 45.100 0.023 0.000 1.072 161 G HN 0.546 nan 8.290 nan 0.000 0.568 162 A N -1.568 121.254 122.820 0.002 0.000 2.546 162 A HA 0.483 4.802 4.320 -0.001 0.000 0.243 162 A C 1.511 179.091 177.584 -0.006 0.000 1.063 162 A CA 1.354 53.390 52.037 -0.002 0.000 0.757 162 A CB -0.664 18.331 19.000 -0.007 0.000 0.991 162 A HN 2.473 nan 8.150 nan 0.000 0.503 163 G N 0.624 109.424 108.800 -0.000 0.000 2.175 163 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 163 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 163 G C 0.715 175.621 174.900 0.009 0.000 0.982 163 G CA 0.254 45.354 45.100 -0.001 0.000 0.641 163 G HN 1.785 nan 8.290 nan 0.000 0.527 164 c N 1.079 119.691 118.600 0.020 0.000 2.596 164 c HA 0.442 5.012 4.570 -0.001 0.000 0.414 164 c C 1.978 176.088 174.090 0.034 0.000 1.396 164 c CA 1.150 57.502 56.329 0.039 0.000 1.698 164 c CB 0.220 42.760 42.510 0.051 0.000 2.572 164 c HN 0.634 nan 8.230 nan 0.000 0.604 165 Q N 2.447 122.271 119.800 0.041 0.000 2.349 165 Q HA 0.168 4.507 4.340 -0.001 0.000 0.209 165 Q C 0.737 176.756 176.000 0.031 0.000 0.920 165 Q CA 0.795 56.617 55.803 0.032 0.000 0.901 165 Q CB 0.333 29.091 28.738 0.032 0.000 1.021 165 Q HN 0.945 nan 8.270 nan 0.000 0.519 166 S N -2.111 113.613 115.700 0.040 0.000 2.655 166 S HA 0.675 5.145 4.470 -0.001 0.000 0.266 166 S C 0.051 174.677 174.600 0.044 0.000 1.149 166 S CA -0.415 57.806 58.200 0.035 0.000 0.818 166 S CB 1.292 64.510 63.200 0.030 0.000 1.130 166 S HN 0.463 nan 8.310 nan 0.000 0.476 167 G N 0.277 109.097 108.800 0.032 0.000 2.584 167 G HA2 0.232 4.192 3.960 -0.001 0.000 0.229 167 G HA3 0.232 4.192 3.960 -0.001 0.000 0.229 167 G C 0.482 175.401 174.900 0.033 0.000 1.320 167 G CA 0.097 45.217 45.100 0.033 0.000 0.891 167 G HN 2.122 nan 8.290 nan 0.000 0.573 168 G N -0.295 108.530 108.800 0.042 0.000 3.353 168 G HA2 0.406 4.365 3.960 -0.001 0.000 0.247 168 G HA3 0.406 4.365 3.960 -0.001 0.000 0.247 168 G C 0.818 175.746 174.900 0.047 0.000 1.025 168 G CA 0.786 45.909 45.100 0.038 0.000 1.863 168 G HN 1.067 nan 8.290 nan 0.000 0.635 169 c N 0.372 118.998 118.600 0.044 0.000 2.703 169 c HA 0.060 4.630 4.570 -0.001 0.000 0.411 169 c C 1.726 175.836 174.090 0.034 0.000 1.290 169 c CA -0.451 55.904 56.329 0.044 0.000 2.054 169 c CB 0.875 43.407 42.510 0.037 0.000 2.732 169 c HN 0.637 nan 8.230 nan 0.000 0.650 170 D N 0.352 120.772 120.400 0.033 0.000 2.084 170 D HA 0.114 4.753 4.640 -0.001 0.000 0.194 170 D C 1.049 177.359 176.300 0.018 0.000 0.990 170 D CA 1.879 55.893 54.000 0.025 0.000 0.826 170 D CB -0.121 40.693 40.800 0.023 0.000 0.971 170 D HN 0.837 nan 8.370 nan 0.000 0.453 171 G N 0.000 108.810 108.800 0.017 0.000 5.446 171 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 171 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 171 G CA 0.000 45.108 45.100 0.013 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925