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 2x52_1_A DATA FIRST_RESID 2 DATA SEQUENCE RcGEQGSGME cPNNLccSQY GYcGMGGDYc GKGcQNGAcW TSKRcGSQAG DATA SEQUENCE GKTcPNNHcc SQYGHcGFGA EYcGAGcQGG PcRADIKcGS QAGGKLcPNN DATA SEQUENCE LccSQWGYcG LGSEFcGEGc QNGAcSTDKP cGKDAGGRVc TNNYccSKWG 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 0.000 176.229 176.300 -0.118 0.000 0.893 2 R CA 0.000 55.982 56.100 -0.196 0.000 0.921 2 R CB 0.000 30.144 30.300 -0.260 0.000 0.687 3 c N -1.438 117.085 118.600 -0.128 0.000 2.564 3 c HA 0.958 5.528 4.570 0.000 0.000 0.381 3 c C 1.276 175.320 174.090 -0.077 0.000 1.297 3 c CA 0.421 56.708 56.329 -0.070 0.000 1.846 3 c CB 0.798 43.288 42.510 -0.033 0.000 2.198 3 c HN 1.224 nan 8.230 nan 0.000 0.507 4 G N 1.095 109.862 108.800 -0.056 0.000 2.566 4 G HA2 -0.285 3.675 3.960 0.000 0.000 0.280 4 G HA3 -0.285 3.675 3.960 0.000 0.000 0.280 4 G C 0.629 175.496 174.900 -0.055 0.000 1.225 4 G CA 0.925 45.991 45.100 -0.056 0.000 0.966 4 G HN 1.388 nan 8.290 nan 0.000 0.560 5 E N 0.004 120.170 120.200 -0.055 0.000 2.338 5 E HA -0.078 4.273 4.350 0.000 0.000 0.197 5 E C 2.110 178.681 176.600 -0.048 0.000 1.007 5 E CA 1.612 57.984 56.400 -0.046 0.000 0.849 5 E CB -0.125 29.550 29.700 -0.042 0.000 0.774 5 E HN 0.563 nan 8.360 nan 0.000 0.506 6 Q N 0.496 120.256 119.800 -0.067 0.000 2.432 6 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 6 Q C 0.891 176.844 176.000 -0.079 0.000 0.945 6 Q CA 1.042 56.798 55.803 -0.077 0.000 0.924 6 Q CB 0.955 29.621 28.738 -0.120 0.000 1.016 6 Q HN 0.357 nan 8.270 nan 0.000 0.503 7 G N -1.006 107.752 108.800 -0.071 0.000 4.904 7 G HA2 0.288 4.248 3.960 0.000 0.000 0.265 7 G HA3 0.288 4.248 3.960 0.000 0.000 0.265 7 G C -0.510 174.367 174.900 -0.038 0.000 1.227 7 G CA -0.465 44.601 45.100 -0.057 0.000 0.926 7 G HN -0.025 nan 8.290 nan 0.000 0.581 8 S N -0.460 115.221 115.700 -0.031 0.000 3.614 8 S HA -0.166 4.304 4.470 0.000 0.000 0.360 8 S C 1.877 176.463 174.600 -0.023 0.000 1.023 8 S CA 1.478 59.665 58.200 -0.021 0.000 1.114 8 S CB -1.368 61.824 63.200 -0.013 0.000 0.907 8 S HN 2.361 nan 8.310 nan 0.000 0.470 9 G N -0.758 108.024 108.800 -0.030 0.000 2.168 9 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 9 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 9 G C 0.051 174.932 174.900 -0.032 0.000 0.997 9 G CA 0.729 45.810 45.100 -0.032 0.000 0.708 9 G HN 0.671 nan 8.290 nan 0.000 0.520 10 M N 0.710 120.291 119.600 -0.032 0.000 2.252 10 M HA 0.459 4.939 4.480 0.000 0.000 0.333 10 M C 0.637 176.919 176.300 -0.030 0.000 1.111 10 M CA 0.837 56.120 55.300 -0.028 0.000 1.140 10 M CB 0.291 32.875 32.600 -0.027 0.000 1.538 10 M HN 0.322 nan 8.290 nan 0.000 0.448 11 E N 1.653 121.839 120.200 -0.024 0.000 2.227 11 E HA 0.396 4.746 4.350 0.000 0.000 0.268 11 E C -1.168 175.425 176.600 -0.011 0.000 0.907 11 E CA -1.001 55.384 56.400 -0.026 0.000 0.786 11 E CB 1.368 31.047 29.700 -0.035 0.000 1.191 11 E HN 0.629 nan 8.360 nan 0.000 0.411 12 c N 3.093 121.689 118.600 -0.007 0.000 2.604 12 c HA 0.341 4.912 4.570 0.000 0.000 0.396 12 c C -1.650 172.448 174.090 0.012 0.000 1.282 12 c CA -1.159 55.172 56.329 0.003 0.000 2.292 12 c CB -0.684 41.828 42.510 0.003 0.000 2.633 12 c HN 0.599 nan 8.230 nan 0.000 0.620 13 P HA 0.127 nan 4.420 nan 0.000 0.274 13 P C -0.400 176.919 177.300 0.031 0.000 1.237 13 P CA 0.112 63.224 63.100 0.021 0.000 0.793 13 P CB 0.314 32.022 31.700 0.013 0.000 0.977 14 N N 1.535 120.261 118.700 0.044 0.000 2.716 14 N HA -0.216 4.524 4.740 0.000 0.000 0.250 14 N C -0.038 175.520 175.510 0.080 0.000 1.033 14 N CA 0.855 53.937 53.050 0.054 0.000 0.727 14 N CB -1.772 36.733 38.487 0.029 0.000 0.950 14 N HN 0.565 nan 8.380 nan 0.000 0.541 15 N N -2.716 116.055 118.700 0.119 0.000 2.778 15 N HA -0.221 4.519 4.740 0.000 0.000 0.249 15 N C -0.185 175.384 175.510 0.098 0.000 1.069 15 N CA 0.763 53.910 53.050 0.162 0.000 0.831 15 N CB -0.977 37.648 38.487 0.229 0.000 1.142 15 N HN 0.309 nan 8.380 nan 0.000 0.573 16 L N 1.009 122.261 121.223 0.049 0.000 2.529 16 L HA -0.046 4.294 4.340 0.000 0.000 0.287 16 L C 0.929 177.805 176.870 0.011 0.000 1.241 16 L CA 0.235 55.079 54.840 0.006 0.000 0.857 16 L CB 0.110 42.150 42.059 -0.032 0.000 1.113 16 L HN 0.209 nan 8.230 nan 0.000 0.504 17 c N 2.222 120.822 118.600 -0.000 0.000 2.452 17 c HA 0.243 4.813 4.570 0.000 0.000 0.379 17 c C 0.617 174.752 174.090 0.074 0.000 1.275 17 c CA -1.224 55.120 56.329 0.025 0.000 2.056 17 c CB 0.300 42.816 42.510 0.010 0.000 2.506 17 c HN 0.862 nan 8.230 nan 0.000 0.560 18 c N 5.372 124.005 118.600 0.054 0.000 2.281 18 c HA 0.485 5.055 4.570 0.000 0.000 0.336 18 c C 1.102 175.237 174.090 0.074 0.000 1.217 18 c CA -0.222 56.155 56.329 0.079 0.000 1.730 18 c CB -1.512 41.005 42.510 0.011 0.000 2.338 18 c HN 1.079 nan 8.230 nan 0.000 0.521 19 S N 4.683 120.484 115.700 0.168 0.000 2.596 19 S HA 0.064 4.534 4.470 0.000 0.000 0.260 19 S C 1.245 175.779 174.600 -0.109 0.000 1.336 19 S CA 0.204 58.401 58.200 -0.005 0.000 0.993 19 S CB 0.574 63.721 63.200 -0.089 0.000 0.923 19 S HN 0.903 nan 8.310 nan 0.000 0.567 20 Q N -0.107 119.523 119.800 -0.284 0.000 2.297 20 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 20 Q C 0.524 176.280 176.000 -0.405 0.000 0.981 20 Q CA 1.711 57.273 55.803 -0.400 0.000 0.876 20 Q CB -0.720 27.668 28.738 -0.584 0.000 0.921 20 Q HN 0.896 nan 8.270 nan 0.000 0.446 21 Y N 0.273 120.568 120.300 -0.008 0.000 2.457 21 Y HA 0.375 4.925 4.550 0.000 0.000 0.263 21 Y C 1.247 177.110 175.900 -0.062 0.000 1.164 21 Y CA -0.133 57.992 58.100 0.041 0.000 1.274 21 Y CB 0.630 39.185 38.460 0.159 0.000 1.097 21 Y HN 0.254 nan 8.280 nan 0.000 0.523 22 G N -0.032 108.762 108.800 -0.011 0.000 2.256 22 G HA2 -0.292 3.668 3.960 0.000 0.000 0.272 22 G HA3 -0.292 3.668 3.960 0.000 0.000 0.272 22 G C -0.753 173.907 174.900 -0.399 0.000 1.076 22 G CA -0.278 44.708 45.100 -0.190 0.000 0.882 22 G HN 0.347 nan 8.290 nan 0.000 0.497 23 Y N -1.700 118.696 120.300 0.160 0.000 2.545 23 Y HA 0.619 5.169 4.550 -0.000 0.000 0.348 23 Y C 0.776 176.832 175.900 0.261 0.000 1.002 23 Y CA -1.201 57.024 58.100 0.207 0.000 1.039 23 Y CB 1.496 40.117 38.460 0.269 0.000 1.271 23 Y HN 0.290 nan 8.280 nan 0.000 0.467 24 c N 1.938 120.703 118.600 0.274 0.000 2.369 24 c HA 0.897 5.468 4.570 0.000 0.000 0.358 24 c C 0.812 174.706 174.090 -0.328 0.000 1.274 24 c CA -0.072 56.280 56.329 0.039 0.000 1.935 24 c CB -0.367 42.147 42.510 0.007 0.000 2.431 24 c HN 1.010 nan 8.230 nan 0.000 0.545 25 G N 2.588 110.997 108.800 -0.651 0.000 2.570 25 G HA2 0.663 4.623 3.960 0.000 0.000 0.310 25 G HA3 0.663 4.623 3.960 0.000 0.000 0.310 25 G C -1.799 172.775 174.900 -0.543 0.000 1.266 25 G CA -0.387 44.063 45.100 -1.083 0.000 0.825 25 G HN 0.542 nan 8.290 nan 0.000 0.483 26 M N -0.464 118.903 119.600 -0.389 0.000 2.531 26 M HA 0.750 5.230 4.480 0.000 0.000 0.286 26 M C 0.071 176.423 176.300 0.086 0.000 1.232 26 M CA 0.796 56.061 55.300 -0.059 0.000 0.877 26 M CB 1.635 34.225 32.600 -0.016 0.000 1.726 26 M HN 2.601 nan 8.290 nan 0.000 0.463 27 G N 1.422 110.310 108.800 0.148 0.000 2.710 27 G HA2 0.065 4.025 3.960 0.000 0.000 0.668 27 G HA3 0.065 4.025 3.960 0.000 0.000 0.668 27 G C 0.316 175.151 174.900 -0.109 0.000 1.320 27 G CA -0.084 45.139 45.100 0.205 0.000 0.860 27 G HN 1.547 nan 8.290 nan 0.000 0.538 28 G N -0.688 108.054 108.800 -0.097 0.000 2.469 28 G HA2 -0.166 3.794 3.960 0.000 0.000 0.219 28 G HA3 -0.166 3.794 3.960 0.000 0.000 0.219 28 G C 1.260 175.963 174.900 -0.327 0.000 1.150 28 G CA 1.910 46.754 45.100 -0.428 0.000 0.763 28 G HN 0.796 nan 8.290 nan 0.000 0.561 29 D N -0.827 119.486 120.400 -0.145 0.000 2.309 29 D HA -0.029 4.612 4.640 0.000 0.000 0.212 29 D C 1.614 177.645 176.300 -0.448 0.000 0.968 29 D CA 0.851 54.699 54.000 -0.254 0.000 0.882 29 D CB 0.011 40.654 40.800 -0.262 0.000 0.918 29 D HN 0.542 nan 8.370 nan 0.000 0.503 30 Y N -1.255 118.930 120.300 -0.193 0.000 2.678 30 Y HA 0.114 4.664 4.550 0.001 0.000 0.274 30 Y C 2.360 178.083 175.900 -0.296 0.000 1.114 30 Y CA -0.003 57.994 58.100 -0.171 0.000 1.274 30 Y CB -0.146 38.258 38.460 -0.094 0.000 1.438 30 Y HN -0.060 nan 8.280 nan 0.000 0.493 31 c N 0.401 118.789 118.600 -0.354 0.000 2.514 31 c HA 0.311 4.881 4.570 0.000 0.000 0.271 31 c C 1.957 175.526 174.090 -0.868 0.000 1.399 31 c CA 0.355 56.298 56.329 -0.643 0.000 1.765 31 c CB -1.480 40.486 42.510 -0.907 0.000 1.893 31 c HN 0.582 nan 8.230 nan 0.000 0.531 32 G N 0.147 108.412 108.800 -0.893 0.000 2.735 32 G HA2 0.184 4.144 3.960 0.000 0.000 0.192 32 G HA3 0.184 4.144 3.960 0.000 0.000 0.192 32 G C -0.121 174.651 174.900 -0.214 0.000 1.547 32 G CA -0.434 44.347 45.100 -0.533 0.000 1.080 32 G HN 0.416 nan 8.290 nan 0.000 0.569 33 K N 0.236 120.572 120.400 -0.106 0.000 2.511 33 K HA 0.257 4.577 4.320 0.000 0.000 0.280 33 K C 1.177 177.695 176.600 -0.137 0.000 1.008 33 K CA 1.118 57.359 56.287 -0.078 0.000 1.050 33 K CB -0.207 32.265 32.500 -0.046 0.000 0.889 33 K HN 1.139 nan 8.250 nan 0.000 0.484 34 G N 2.867 111.594 108.800 -0.122 0.000 2.217 34 G HA2 -0.316 3.645 3.960 0.000 0.000 0.246 34 G HA3 -0.316 3.645 3.960 0.000 0.000 0.246 34 G C 0.393 175.202 174.900 -0.151 0.000 0.990 34 G CA 0.000 45.005 45.100 -0.159 0.000 0.627 34 G HN 0.853 nan 8.290 nan 0.000 0.522 35 c N 1.558 120.075 118.600 -0.138 0.000 2.334 35 c HA 0.333 4.903 4.570 0.000 0.000 0.395 35 c C 2.061 176.104 174.090 -0.078 0.000 1.507 35 c CA 1.415 57.678 56.329 -0.110 0.000 1.494 35 c CB -0.043 42.398 42.510 -0.116 0.000 2.509 35 c HN 0.650 nan 8.230 nan 0.000 0.599 36 Q N 2.817 122.577 119.800 -0.067 0.000 2.324 36 Q HA 0.139 4.480 4.340 0.000 0.000 0.207 36 Q C 0.379 176.345 176.000 -0.058 0.000 0.928 36 Q CA 0.947 56.714 55.803 -0.061 0.000 0.890 36 Q CB 0.183 28.885 28.738 -0.061 0.000 1.001 36 Q HN 0.980 nan 8.270 nan 0.000 0.517 37 N N -1.871 116.796 118.700 -0.055 0.000 3.308 37 N HA 0.503 5.243 4.740 0.000 0.000 0.276 37 N C -0.105 175.370 175.510 -0.057 0.000 1.533 37 N CA -0.089 52.915 53.050 -0.076 0.000 0.878 37 N CB 0.556 38.986 38.487 -0.094 0.000 1.566 37 N HN 0.099 nan 8.380 nan 0.000 0.546 38 G N -0.515 108.229 108.800 -0.093 0.000 2.542 38 G HA2 0.259 4.219 3.960 0.000 0.000 0.235 38 G HA3 0.259 4.219 3.960 0.000 0.000 0.235 38 G C -0.164 174.798 174.900 0.103 0.000 1.286 38 G CA 0.374 45.471 45.100 -0.006 0.000 0.904 38 G HN 1.637 nan 8.290 nan 0.000 0.577 39 A N -0.455 122.454 122.820 0.148 0.000 3.135 39 A HA 0.497 4.817 4.320 0.000 0.000 0.253 39 A C 1.052 178.723 177.584 0.146 0.000 1.638 39 A CA 0.778 52.924 52.037 0.180 0.000 1.295 39 A CB -1.239 17.866 19.000 0.175 0.000 1.106 39 A HN 1.591 nan 8.150 nan 0.000 0.648 40 c N 0.662 119.317 118.600 0.092 0.000 2.596 40 c HA -0.055 4.515 4.570 0.000 0.000 0.414 40 c C 1.446 175.661 174.090 0.209 0.000 1.396 40 c CA -0.336 56.026 56.329 0.055 0.000 1.698 40 c CB -1.082 41.445 42.510 0.027 0.000 2.572 40 c HN 0.835 nan 8.230 nan 0.000 0.604 41 W N 1.611 122.934 121.300 0.039 0.000 2.342 41 W HA -0.027 4.633 4.660 -0.000 0.000 0.297 41 W C 1.314 177.854 176.519 0.035 0.000 1.213 41 W CA 0.852 58.217 57.345 0.034 0.000 1.251 41 W CB -1.325 28.155 29.460 0.033 0.000 1.136 41 W HN 0.502 nan 8.180 nan 0.000 0.526 42 T N 1.590 116.293 114.554 0.249 0.000 2.811 42 T HA 0.281 4.631 4.350 0.000 0.000 0.309 42 T C 0.239 175.022 174.700 0.139 0.000 1.005 42 T CA -0.265 61.936 62.100 0.168 0.000 0.955 42 T CB 0.783 69.728 68.868 0.129 0.000 0.970 42 T HN -0.259 nan 8.240 nan 0.000 0.496 43 S N 4.465 120.260 115.700 0.158 0.000 2.552 43 S HA 0.092 4.562 4.470 0.000 0.000 0.289 43 S C 0.904 175.582 174.600 0.130 0.000 1.304 43 S CA -0.484 57.803 58.200 0.145 0.000 1.063 43 S CB 0.346 63.657 63.200 0.184 0.000 0.848 43 S HN 0.423 nan 8.310 nan 0.000 0.499 44 K N 2.369 122.811 120.400 0.070 0.000 2.286 44 K HA 0.203 4.523 4.320 0.000 0.000 0.256 44 K C 0.385 176.993 176.600 0.013 0.000 0.999 44 K CA -0.116 56.187 56.287 0.027 0.000 0.908 44 K CB 0.273 32.767 32.500 -0.011 0.000 0.981 44 K HN 0.450 nan 8.250 nan 0.000 0.500 45 R N 0.168 120.645 120.500 -0.039 0.000 2.536 45 R HA 0.443 4.783 4.340 0.000 0.000 0.279 45 R C 0.237 176.498 176.300 -0.066 0.000 1.001 45 R CA -0.493 55.542 56.100 -0.109 0.000 1.027 45 R CB 0.634 30.854 30.300 -0.133 0.000 1.096 45 R HN 0.965 nan 8.270 nan 0.000 0.502 46 c N -2.579 115.981 118.600 -0.067 0.000 3.316 46 c HA 0.884 5.454 4.570 0.000 0.000 0.360 46 c C 0.774 174.850 174.090 -0.023 0.000 1.560 46 c CA -0.134 56.177 56.329 -0.030 0.000 1.229 46 c CB 0.896 43.403 42.510 -0.005 0.000 1.823 46 c HN 1.060 nan 8.230 nan 0.000 0.440 47 G N 1.190 109.984 108.800 -0.009 0.000 2.601 47 G HA2 -0.080 3.880 3.960 0.000 0.000 0.261 47 G HA3 -0.080 3.880 3.960 0.000 0.000 0.261 47 G C 1.030 175.927 174.900 -0.005 0.000 1.289 47 G CA 1.335 46.434 45.100 -0.002 0.000 0.920 47 G HN 2.608 nan 8.290 nan 0.000 0.571 48 S N -1.144 114.557 115.700 0.001 0.000 2.387 48 S HA -0.227 4.243 4.470 0.000 0.000 0.230 48 S C 2.110 176.710 174.600 -0.000 0.000 1.035 48 S CA 2.470 60.671 58.200 0.003 0.000 1.014 48 S CB -0.351 62.855 63.200 0.010 0.000 0.836 48 S HN 0.810 nan 8.310 nan 0.000 0.466 49 Q N 1.417 121.215 119.800 -0.002 0.000 2.364 49 Q HA 0.308 4.648 4.340 0.000 0.000 0.209 49 Q C 1.302 177.285 176.000 -0.029 0.000 0.977 49 Q CA 1.289 57.084 55.803 -0.012 0.000 0.885 49 Q CB -0.305 28.420 28.738 -0.023 0.000 0.941 49 Q HN 0.801 nan 8.270 nan 0.000 0.464 50 A N -1.207 121.595 122.820 -0.029 0.000 2.806 50 A HA 0.580 4.901 4.320 0.000 0.000 0.266 50 A C 0.795 178.366 177.584 -0.022 0.000 0.926 50 A CA 0.008 52.026 52.037 -0.032 0.000 1.068 50 A CB -0.380 18.593 19.000 -0.046 0.000 1.189 50 A HN 0.240 nan 8.150 nan 0.000 0.481 51 G N -0.785 108.006 108.800 -0.015 0.000 2.168 51 G HA2 0.101 4.062 3.960 0.000 0.000 0.257 51 G HA3 0.101 4.062 3.960 0.000 0.000 0.257 51 G C 1.576 176.469 174.900 -0.011 0.000 0.997 51 G CA 1.038 46.131 45.100 -0.012 0.000 0.708 51 G HN 2.349 nan 8.290 nan 0.000 0.520 52 G N -1.027 107.766 108.800 -0.011 0.000 2.143 52 G HA2 -0.247 3.713 3.960 0.000 0.000 0.249 52 G HA3 -0.247 3.713 3.960 0.000 0.000 0.249 52 G C 0.323 175.217 174.900 -0.011 0.000 0.981 52 G CA 1.229 46.324 45.100 -0.009 0.000 0.665 52 G HN 1.381 nan 8.290 nan 0.000 0.528 53 K N 1.506 121.897 120.400 -0.015 0.000 2.448 53 K HA 0.417 4.738 4.320 0.000 0.000 0.278 53 K C 1.143 177.733 176.600 -0.016 0.000 1.009 53 K CA 0.589 56.865 56.287 -0.018 0.000 0.995 53 K CB 0.206 32.692 32.500 -0.023 0.000 0.917 53 K HN 0.363 nan 8.250 nan 0.000 0.481 54 T N 0.610 115.154 114.554 -0.017 0.000 2.928 54 T HA 0.283 4.634 4.350 0.000 0.000 0.284 54 T C 0.141 174.825 174.700 -0.027 0.000 1.008 54 T CA -1.052 61.039 62.100 -0.015 0.000 1.057 54 T CB 0.819 69.681 68.868 -0.010 0.000 1.018 54 T HN 0.542 nan 8.240 nan 0.000 0.493 55 c N 4.783 123.367 118.600 -0.027 0.000 2.637 55 c HA 0.408 4.979 4.570 0.000 0.000 0.418 55 c C -1.242 172.790 174.090 -0.097 0.000 1.319 55 c CA -0.853 55.441 56.329 -0.058 0.000 1.949 55 c CB -0.559 41.928 42.510 -0.039 0.000 2.639 55 c HN 0.759 nan 8.230 nan 0.000 0.594 56 P HA 0.207 nan 4.420 nan 0.000 0.274 56 P C -0.200 176.915 177.300 -0.308 0.000 1.256 56 P CA 0.074 63.069 63.100 -0.175 0.000 0.795 56 P CB 0.281 31.884 31.700 -0.162 0.000 1.038 57 N N -1.127 117.442 118.700 -0.218 0.000 2.800 57 N HA -0.204 4.536 4.740 0.000 0.000 0.250 57 N C -0.282 175.225 175.510 -0.005 0.000 1.078 57 N CA 0.932 53.868 53.050 -0.190 0.000 0.804 57 N CB -2.180 36.047 38.487 -0.434 0.000 1.135 57 N HN 0.478 nan 8.380 nan 0.000 0.565 58 N N -0.991 117.712 118.700 0.005 0.000 2.735 58 N HA -0.222 4.518 4.740 0.000 0.000 0.248 58 N C -0.753 174.889 175.510 0.221 0.000 1.083 58 N CA 1.165 54.286 53.050 0.119 0.000 0.703 58 N CB -1.548 37.037 38.487 0.163 0.000 1.005 58 N HN 0.692 nan 8.380 nan 0.000 0.550 59 H N -0.877 118.093 119.070 -0.167 0.000 2.607 59 H HA 0.217 4.773 4.556 -0.000 0.000 0.367 59 H C 0.509 175.673 175.328 -0.273 0.000 1.181 59 H CA -0.305 55.400 56.048 -0.572 0.000 1.402 59 H CB 0.890 30.279 29.762 -0.622 0.000 1.474 59 H HN 0.143 nan 8.280 nan 0.000 0.596 60 c N 1.855 120.348 118.600 -0.179 0.000 2.527 60 c HA 0.067 4.637 4.570 0.000 0.000 0.396 60 c C 0.854 174.993 174.090 0.081 0.000 1.289 60 c CA -0.644 55.710 56.329 0.042 0.000 2.047 60 c CB -0.395 42.205 42.510 0.150 0.000 2.568 60 c HN 0.709 nan 8.230 nan 0.000 0.573 61 c N 5.604 124.256 118.600 0.087 0.000 2.256 61 c HA 0.457 5.028 4.570 0.000 0.000 0.333 61 c C 1.128 175.275 174.090 0.095 0.000 1.183 61 c CA -0.267 56.121 56.329 0.098 0.000 1.692 61 c CB -1.685 40.856 42.510 0.051 0.000 2.274 61 c HN 1.078 nan 8.230 nan 0.000 0.509 62 S N 4.517 120.302 115.700 0.141 0.000 2.587 62 S HA 0.033 4.503 4.470 0.000 0.000 0.260 62 S C 1.274 175.819 174.600 -0.093 0.000 1.353 62 S CA 0.351 58.531 58.200 -0.034 0.000 0.995 62 S CB 0.552 63.634 63.200 -0.197 0.000 0.912 62 S HN 0.900 nan 8.310 nan 0.000 0.568 63 Q N -0.024 119.615 119.800 -0.270 0.000 2.297 63 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 63 Q C 0.612 176.524 176.000 -0.146 0.000 0.981 63 Q CA 1.633 57.271 55.803 -0.275 0.000 0.876 63 Q CB -0.614 27.864 28.738 -0.434 0.000 0.921 63 Q HN 0.878 nan 8.270 nan 0.000 0.446 64 Y N 0.189 120.511 120.300 0.037 0.000 2.457 64 Y HA 0.371 4.921 4.550 0.000 0.000 0.263 64 Y C 1.388 177.360 175.900 0.120 0.000 1.164 64 Y CA -0.323 57.836 58.100 0.098 0.000 1.274 64 Y CB 0.501 39.043 38.460 0.136 0.000 1.097 64 Y HN 0.279 nan 8.280 nan 0.000 0.523 65 G N 0.539 109.443 108.800 0.173 0.000 2.171 65 G HA2 -0.224 3.736 3.960 0.000 0.000 0.238 65 G HA3 -0.224 3.736 3.960 0.000 0.000 0.238 65 G C -0.327 174.516 174.900 -0.095 0.000 1.039 65 G CA -0.199 44.917 45.100 0.026 0.000 0.759 65 G HN 0.480 nan 8.290 nan 0.000 0.501 66 H N -1.228 117.943 119.070 0.167 0.000 2.524 66 H HA 0.471 5.027 4.556 0.000 0.000 0.353 66 H C 0.012 175.507 175.328 0.278 0.000 1.136 66 H CA -0.338 55.843 56.048 0.222 0.000 1.193 66 H CB 1.759 31.703 29.762 0.304 0.000 1.558 66 H HN 0.248 nan 8.280 nan 0.000 0.515 67 c N 2.408 121.154 118.600 0.243 0.000 2.435 67 c HA 0.672 5.242 4.570 0.000 0.000 0.375 67 c C 1.173 175.152 174.090 -0.186 0.000 1.281 67 c CA 0.051 56.429 56.329 0.081 0.000 1.963 67 c CB 0.027 42.564 42.510 0.045 0.000 2.490 67 c HN 1.004 nan 8.230 nan 0.000 0.557 68 G N 1.561 110.059 108.800 -0.504 0.000 2.348 68 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 68 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 68 G C -1.890 172.437 174.900 -0.954 0.000 1.258 68 G CA -0.287 44.171 45.100 -1.070 0.000 0.868 68 G HN 0.361 nan 8.290 nan 0.000 0.488 69 F N -0.172 119.464 119.950 -0.523 0.000 2.629 69 F HA 0.859 5.386 4.527 0.001 0.000 0.316 69 F C 0.723 176.522 175.800 -0.002 0.000 1.081 69 F CA 0.094 57.984 58.000 -0.182 0.000 0.954 69 F CB 2.045 40.919 39.000 -0.210 0.000 1.337 69 F HN 1.703 nan 8.300 nan 0.000 0.474 70 G N 0.208 109.191 108.800 0.306 0.000 2.541 70 G HA2 0.370 4.330 3.960 0.000 0.000 0.686 70 G HA3 0.370 4.330 3.960 0.000 0.000 0.686 70 G C 0.356 175.375 174.900 0.198 0.000 1.286 70 G CA -0.172 45.053 45.100 0.208 0.000 0.894 70 G HN 1.234 nan 8.290 nan 0.000 0.575 71 A N -0.403 122.487 122.820 0.118 0.000 1.948 71 A HA -0.011 4.309 4.320 0.000 0.000 0.220 71 A C 2.061 179.670 177.584 0.041 0.000 1.177 71 A CA 2.638 54.716 52.037 0.069 0.000 0.636 71 A CB -0.526 18.496 19.000 0.037 0.000 0.815 71 A HN 0.978 nan 8.150 nan 0.000 0.449 72 E N -1.595 118.628 120.200 0.037 0.000 2.204 72 E HA -0.156 4.194 4.350 0.000 0.000 0.195 72 E C 1.416 177.832 176.600 -0.305 0.000 0.990 72 E CA 1.566 57.884 56.400 -0.136 0.000 0.821 72 E CB -0.279 29.316 29.700 -0.175 0.000 0.750 72 E HN 0.868 nan 8.360 nan 0.000 0.477 73 Y N -2.259 118.047 120.300 0.010 0.000 2.422 73 Y HA 0.074 4.625 4.550 0.001 0.000 0.291 73 Y C 2.036 177.946 175.900 0.016 0.000 1.144 73 Y CA 0.306 58.411 58.100 0.007 0.000 1.208 73 Y CB 0.122 38.588 38.460 0.011 0.000 1.195 73 Y HN 0.044 nan 8.280 nan 0.000 0.535 74 c N -0.157 118.563 118.600 0.199 0.000 2.634 74 c HA 0.332 4.902 4.570 0.000 0.000 0.268 74 c C 2.055 176.187 174.090 0.069 0.000 1.322 74 c CA 0.210 56.624 56.329 0.141 0.000 1.737 74 c CB -1.320 41.294 42.510 0.174 0.000 1.976 74 c HN 0.582 nan 8.230 nan 0.000 0.547 75 G N 0.594 109.418 108.800 0.040 0.000 2.803 75 G HA2 0.433 4.393 3.960 0.000 0.000 0.177 75 G HA3 0.433 4.393 3.960 0.000 0.000 0.177 75 G C 0.287 175.174 174.900 -0.022 0.000 1.629 75 G CA 0.398 45.502 45.100 0.007 0.000 1.077 75 G HN 0.584 nan 8.290 nan 0.000 0.556 76 A N -1.385 121.411 122.820 -0.040 0.000 2.566 76 A HA 0.463 4.783 4.320 0.000 0.000 0.245 76 A C 1.611 179.139 177.584 -0.092 0.000 1.056 76 A CA 1.421 53.426 52.037 -0.053 0.000 0.757 76 A CB -0.822 18.147 19.000 -0.053 0.000 0.979 76 A HN 2.486 nan 8.150 nan 0.000 0.508 77 G N 0.749 109.507 108.800 -0.070 0.000 2.179 77 G HA2 -0.267 3.694 3.960 0.000 0.000 0.260 77 G HA3 -0.267 3.694 3.960 0.000 0.000 0.260 77 G C 0.811 175.666 174.900 -0.075 0.000 0.977 77 G CA 0.415 45.462 45.100 -0.088 0.000 0.641 77 G HN 1.974 nan 8.290 nan 0.000 0.533 78 c N 1.163 119.733 118.600 -0.049 0.000 2.523 78 c HA 0.381 4.952 4.570 0.000 0.000 0.406 78 c C 1.905 175.995 174.090 0.001 0.000 1.449 78 c CA 1.233 57.554 56.329 -0.013 0.000 1.588 78 c CB -0.052 42.471 42.510 0.022 0.000 2.514 78 c HN 0.632 nan 8.230 nan 0.000 0.606 79 Q N 3.250 123.055 119.800 0.008 0.000 2.352 79 Q HA 0.301 4.641 4.340 0.000 0.000 0.212 79 Q C 0.791 176.804 176.000 0.021 0.000 0.888 79 Q CA 0.583 56.393 55.803 0.012 0.000 0.934 79 Q CB 0.704 29.447 28.738 0.008 0.000 1.093 79 Q HN 0.991 nan 8.270 nan 0.000 0.523 80 G N -1.177 107.642 108.800 0.032 0.000 2.466 80 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 80 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 80 G C -0.509 174.420 174.900 0.049 0.000 1.460 80 G CA -0.159 44.962 45.100 0.034 0.000 0.791 80 G HN 0.230 nan 8.290 nan 0.000 0.505 81 G N -0.287 108.542 108.800 0.048 0.000 2.642 81 G HA2 0.026 3.987 3.960 0.000 0.000 0.231 81 G HA3 0.026 3.987 3.960 0.000 0.000 0.231 81 G C -2.117 172.834 174.900 0.085 0.000 1.338 81 G CA 0.085 45.228 45.100 0.072 0.000 0.883 81 G HN 1.135 nan 8.290 nan 0.000 0.570 82 P HA 0.325 nan 4.420 nan 0.000 0.235 82 P C 0.503 177.867 177.300 0.106 0.000 1.765 82 P CA -0.221 62.944 63.100 0.108 0.000 1.034 82 P CB -0.814 30.971 31.700 0.141 0.000 1.984 83 c N 1.728 120.376 118.600 0.081 0.000 2.679 83 c HA 0.093 4.663 4.570 0.000 0.000 0.417 83 c C 2.414 176.539 174.090 0.057 0.000 1.302 83 c CA -0.276 56.095 56.329 0.071 0.000 1.973 83 c CB -0.342 42.201 42.510 0.055 0.000 2.715 83 c HN 0.494 nan 8.230 nan 0.000 0.628 84 R N 1.450 121.980 120.500 0.051 0.000 2.115 84 R HA -0.010 4.330 4.340 0.000 0.000 0.230 84 R C 0.999 177.319 176.300 0.033 0.000 1.111 84 R CA 1.060 57.182 56.100 0.037 0.000 0.976 84 R CB -0.195 30.124 30.300 0.031 0.000 0.870 84 R HN 0.831 nan 8.270 nan 0.000 0.445 85 A N 1.872 124.716 122.820 0.039 0.000 2.388 85 A HA 0.083 4.403 4.320 0.000 0.000 0.257 85 A C -0.537 177.090 177.584 0.072 0.000 1.095 85 A CA -0.586 51.479 52.037 0.048 0.000 0.791 85 A CB 0.295 19.322 19.000 0.046 0.000 1.029 85 A HN 0.062 nan 8.150 nan 0.000 0.489 86 D N 0.427 120.881 120.400 0.090 0.000 2.449 86 D HA 0.270 4.910 4.640 0.000 0.000 0.236 86 D C -0.454 175.982 176.300 0.227 0.000 1.149 86 D CA 0.969 55.067 54.000 0.164 0.000 0.878 86 D CB 0.555 41.449 40.800 0.157 0.000 1.198 86 D HN 0.296 nan 8.370 nan 0.000 0.446 87 I N 2.099 122.835 120.570 0.276 0.000 2.382 87 I HA 0.143 4.313 4.170 0.000 0.000 0.286 87 I C 0.658 176.883 176.117 0.180 0.000 1.002 87 I CA -0.534 60.877 61.300 0.185 0.000 1.135 87 I CB 1.216 39.285 38.000 0.115 0.000 1.288 87 I HN -0.086 nan 8.210 nan 0.000 0.448 88 K N 5.259 125.687 120.400 0.047 0.000 2.154 88 K HA 0.741 5.061 4.320 0.000 0.000 0.264 88 K C -0.464 176.095 176.600 -0.068 0.000 1.008 88 K CA -0.447 55.761 56.287 -0.132 0.000 0.937 88 K CB 1.272 33.677 32.500 -0.159 0.000 1.002 88 K HN 0.862 nan 8.250 nan 0.000 0.469 89 c N -1.565 116.976 118.600 -0.099 0.000 3.295 89 c HA 0.835 5.405 4.570 0.000 0.000 0.341 89 c C 0.497 174.561 174.090 -0.044 0.000 1.418 89 c CA -0.167 56.139 56.329 -0.038 0.000 1.240 89 c CB 0.275 42.793 42.510 0.013 0.000 1.562 89 c HN 1.060 nan 8.230 nan 0.000 0.457 90 G N 1.310 110.097 108.800 -0.022 0.000 2.598 90 G HA2 -0.001 3.959 3.960 0.000 0.000 0.244 90 G HA3 -0.001 3.959 3.960 0.000 0.000 0.244 90 G C 0.912 175.796 174.900 -0.027 0.000 1.302 90 G CA 0.974 46.062 45.100 -0.020 0.000 0.903 90 G HN 2.601 nan 8.290 nan 0.000 0.575 91 S N -1.097 114.589 115.700 -0.023 0.000 2.400 91 S HA -0.168 4.302 4.470 0.000 0.000 0.232 91 S C 2.070 176.657 174.600 -0.021 0.000 1.025 91 S CA 2.287 60.475 58.200 -0.020 0.000 0.993 91 S CB -0.258 62.931 63.200 -0.018 0.000 0.808 91 S HN 0.774 nan 8.310 nan 0.000 0.478 92 Q N 1.561 121.344 119.800 -0.029 0.000 2.291 92 Q HA 0.302 4.643 4.340 0.000 0.000 0.206 92 Q C 1.238 177.210 176.000 -0.046 0.000 0.976 92 Q CA 1.308 57.091 55.803 -0.034 0.000 0.875 92 Q CB -0.305 28.401 28.738 -0.053 0.000 0.927 92 Q HN 0.778 nan 8.270 nan 0.000 0.450 93 A N -0.845 121.945 122.820 -0.050 0.000 3.129 93 A HA 0.585 4.905 4.320 0.000 0.000 0.282 93 A C 0.689 178.256 177.584 -0.029 0.000 0.948 93 A CA -0.038 51.972 52.037 -0.044 0.000 1.027 93 A CB -0.468 18.495 19.000 -0.062 0.000 1.123 93 A HN 0.249 nan 8.150 nan 0.000 0.485 94 G N -0.453 108.333 108.800 -0.022 0.000 2.225 94 G HA2 0.111 4.071 3.960 0.000 0.000 0.267 94 G HA3 0.111 4.071 3.960 0.000 0.000 0.267 94 G C 1.511 176.400 174.900 -0.018 0.000 1.024 94 G CA 0.929 46.018 45.100 -0.017 0.000 0.784 94 G HN 2.362 nan 8.290 nan 0.000 0.507 95 G N -1.052 107.736 108.800 -0.021 0.000 2.160 95 G HA2 -0.299 3.662 3.960 0.000 0.000 0.251 95 G HA3 -0.299 3.662 3.960 0.000 0.000 0.251 95 G C 0.354 175.241 174.900 -0.022 0.000 1.008 95 G CA 1.264 46.351 45.100 -0.021 0.000 0.724 95 G HN 1.284 nan 8.290 nan 0.000 0.514 96 K N -0.124 120.263 120.400 -0.021 0.000 2.448 96 K HA 0.398 4.718 4.320 0.000 0.000 0.278 96 K C 0.720 177.310 176.600 -0.017 0.000 1.009 96 K CA -0.536 55.740 56.287 -0.019 0.000 0.995 96 K CB 0.131 32.620 32.500 -0.017 0.000 0.917 96 K HN 0.113 nan 8.250 nan 0.000 0.481 97 L N 3.565 124.776 121.223 -0.020 0.000 2.456 97 L HA 0.199 4.539 4.340 0.000 0.000 0.257 97 L C -0.070 176.798 176.870 -0.004 0.000 1.162 97 L CA -0.271 54.557 54.840 -0.020 0.000 0.808 97 L CB 0.838 42.871 42.059 -0.043 0.000 1.136 97 L HN 0.682 nan 8.230 nan 0.000 0.466 98 c N 1.599 120.204 118.600 0.008 0.000 2.466 98 c HA 0.527 5.098 4.570 0.000 0.000 0.379 98 c C -1.750 172.346 174.090 0.010 0.000 1.251 98 c CA -0.804 55.536 56.329 0.020 0.000 2.263 98 c CB 0.406 42.940 42.510 0.039 0.000 2.511 98 c HN 0.611 nan 8.230 nan 0.000 0.573 99 P HA 0.284 nan 4.420 nan 0.000 0.277 99 P C -0.293 177.016 177.300 0.015 0.000 1.271 99 P CA -0.186 62.919 63.100 0.008 0.000 0.795 99 P CB 0.193 31.899 31.700 0.010 0.000 1.101 100 N N 0.144 118.853 118.700 0.016 0.000 2.710 100 N HA -0.235 4.506 4.740 0.000 0.000 0.249 100 N C -0.337 175.195 175.510 0.037 0.000 1.059 100 N CA 0.903 53.966 53.050 0.022 0.000 0.720 100 N CB -1.966 36.531 38.487 0.016 0.000 0.983 100 N HN 0.461 nan 8.380 nan 0.000 0.544 101 N N -2.598 116.136 118.700 0.057 0.000 2.778 101 N HA -0.215 4.525 4.740 0.000 0.000 0.249 101 N C -0.492 175.067 175.510 0.080 0.000 1.069 101 N CA 1.102 54.214 53.050 0.104 0.000 0.831 101 N CB -1.129 37.430 38.487 0.121 0.000 1.142 101 N HN 0.516 nan 8.380 nan 0.000 0.573 102 L N 0.714 121.964 121.223 0.046 0.000 2.483 102 L HA 0.045 4.385 4.340 0.000 0.000 0.276 102 L C 1.081 177.988 176.870 0.061 0.000 1.213 102 L CA -0.013 54.843 54.840 0.026 0.000 0.843 102 L CB 0.367 42.422 42.059 -0.007 0.000 1.107 102 L HN 0.103 nan 8.230 nan 0.000 0.487 103 c N 1.693 120.339 118.600 0.076 0.000 2.527 103 c HA 0.174 4.744 4.570 0.000 0.000 0.396 103 c C 0.636 174.838 174.090 0.187 0.000 1.289 103 c CA -1.010 55.401 56.329 0.136 0.000 2.047 103 c CB 0.326 42.942 42.510 0.176 0.000 2.568 103 c HN 0.827 nan 8.230 nan 0.000 0.573 104 c N 5.261 123.957 118.600 0.159 0.000 2.246 104 c HA 0.517 5.087 4.570 0.000 0.000 0.329 104 c C 1.037 175.227 174.090 0.167 0.000 1.221 104 c CA -0.283 56.148 56.329 0.170 0.000 1.697 104 c CB -1.488 41.076 42.510 0.089 0.000 2.312 104 c HN 1.080 nan 8.230 nan 0.000 0.509 105 S N 4.418 120.268 115.700 0.250 0.000 2.596 105 S HA 0.080 4.550 4.470 0.000 0.000 0.260 105 S C 1.252 175.841 174.600 -0.018 0.000 1.336 105 S CA 0.314 58.577 58.200 0.105 0.000 0.993 105 S CB 0.592 63.813 63.200 0.035 0.000 0.923 105 S HN 0.911 nan 8.310 nan 0.000 0.567 106 Q N -0.017 119.658 119.800 -0.209 0.000 2.248 106 Q HA -0.166 4.175 4.340 0.000 0.000 0.208 106 Q C 1.145 176.941 176.000 -0.340 0.000 0.984 106 Q CA 1.850 57.427 55.803 -0.375 0.000 0.875 106 Q CB -0.632 27.710 28.738 -0.659 0.000 0.910 106 Q HN 0.905 nan 8.270 nan 0.000 0.433 107 W N 0.527 121.849 121.300 0.036 0.000 3.139 107 W HA 0.375 5.034 4.660 -0.001 0.000 0.260 107 W C 0.766 177.298 176.519 0.021 0.000 1.312 107 W CA -0.021 57.375 57.345 0.086 0.000 1.606 107 W CB 0.462 30.037 29.460 0.192 0.000 1.118 107 W HN 0.316 nan 8.180 nan 0.000 0.675 108 G N 0.467 109.354 108.800 0.146 0.000 2.303 108 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 108 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 108 G C -0.932 173.811 174.900 -0.261 0.000 1.106 108 G CA -0.541 44.525 45.100 -0.058 0.000 0.900 108 G HN 0.264 nan 8.290 nan 0.000 0.495 109 Y N -1.375 119.067 120.300 0.238 0.000 2.477 109 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 109 Y C 0.919 177.054 175.900 0.391 0.000 0.981 109 Y CA -1.096 57.182 58.100 0.297 0.000 1.033 109 Y CB 1.512 40.192 38.460 0.368 0.000 1.245 109 Y HN 0.335 nan 8.280 nan 0.000 0.455 110 c N 2.088 120.915 118.600 0.378 0.000 2.452 110 c HA 0.899 5.469 4.570 0.000 0.000 0.379 110 c C 0.866 174.863 174.090 -0.154 0.000 1.275 110 c CA -0.053 56.375 56.329 0.165 0.000 2.056 110 c CB -0.251 42.305 42.510 0.076 0.000 2.506 110 c HN 1.027 nan 8.230 nan 0.000 0.560 111 G N 1.858 110.378 108.800 -0.465 0.000 2.340 111 G HA2 0.556 4.517 3.960 0.000 0.000 0.299 111 G HA3 0.556 4.517 3.960 0.000 0.000 0.299 111 G C -2.367 172.174 174.900 -0.599 0.000 1.291 111 G CA -0.387 44.037 45.100 -1.126 0.000 0.841 111 G HN 0.453 nan 8.290 nan 0.000 0.500 112 L N 0.047 120.975 121.223 -0.493 0.000 2.409 112 L HA 0.955 5.295 4.340 0.000 0.000 0.262 112 L C 0.578 177.481 176.870 0.056 0.000 0.992 112 L CA 0.636 55.416 54.840 -0.101 0.000 0.817 112 L CB 1.483 43.502 42.059 -0.067 0.000 1.350 112 L HN 2.250 nan 8.230 nan 0.000 0.411 113 G N 0.731 109.617 108.800 0.144 0.000 2.440 113 G HA2 0.059 4.019 3.960 0.000 0.000 0.684 113 G HA3 0.059 4.019 3.960 0.000 0.000 0.684 113 G C 0.441 175.466 174.900 0.208 0.000 1.309 113 G CA 0.040 45.245 45.100 0.176 0.000 0.931 113 G HN 1.011 nan 8.290 nan 0.000 0.612 114 S N -0.481 115.301 115.700 0.137 0.000 2.387 114 S HA -0.166 4.304 4.470 0.000 0.000 0.230 114 S C 1.753 176.406 174.600 0.088 0.000 1.035 114 S CA 2.347 60.605 58.200 0.097 0.000 1.014 114 S CB -0.304 62.933 63.200 0.062 0.000 0.836 114 S HN 0.767 nan 8.310 nan 0.000 0.466 115 E N 0.780 121.036 120.200 0.094 0.000 2.160 115 E HA -0.007 4.343 4.350 0.000 0.000 0.195 115 E C 1.440 177.948 176.600 -0.154 0.000 0.991 115 E CA 1.545 57.917 56.400 -0.047 0.000 0.810 115 E CB -0.360 29.257 29.700 -0.139 0.000 0.742 115 E HN 0.762 nan 8.360 nan 0.000 0.466 116 F N -1.552 118.446 119.950 0.080 0.000 2.383 116 F HA 0.063 4.590 4.527 -0.001 0.000 0.287 116 F C 1.866 177.697 175.800 0.052 0.000 1.069 116 F CA 0.219 58.269 58.000 0.083 0.000 1.402 116 F CB 0.031 39.085 39.000 0.091 0.000 1.116 116 F HN 0.014 nan 8.300 nan 0.000 0.549 117 c N -0.000 118.739 118.600 0.232 0.000 2.673 117 c HA 0.372 4.942 4.570 0.000 0.000 0.264 117 c C 1.959 176.094 174.090 0.075 0.000 1.304 117 c CA -0.015 56.395 56.329 0.135 0.000 1.727 117 c CB -1.622 40.956 42.510 0.112 0.000 1.932 117 c HN 0.451 nan 8.230 nan 0.000 0.563 118 G N 0.435 109.270 108.800 0.057 0.000 2.666 118 G HA2 0.456 4.417 3.960 0.000 0.000 0.207 118 G HA3 0.456 4.417 3.960 0.000 0.000 0.207 118 G C 0.098 174.992 174.900 -0.009 0.000 1.481 118 G CA 0.469 45.581 45.100 0.021 0.000 1.071 118 G HN 0.468 nan 8.290 nan 0.000 0.572 119 E N -1.115 119.068 120.200 -0.028 0.000 2.558 119 E HA 0.404 4.754 4.350 0.000 0.000 0.255 119 E C 1.308 177.852 176.600 -0.093 0.000 0.968 119 E CA 0.777 57.146 56.400 -0.052 0.000 0.939 119 E CB -0.639 nan 29.700 nan 0.000 0.921 119 E HN 2.359 nan 8.360 nan 0.000 0.477 120 G N 0.707 109.455 108.800 -0.087 0.000 2.176 120 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 120 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 120 G C 0.943 175.790 174.900 -0.087 0.000 0.979 120 G CA 0.473 45.501 45.100 -0.120 0.000 0.641 120 G HN 1.722 nan 8.290 nan 0.000 0.530 121 c N 1.123 119.698 118.600 -0.040 0.000 2.596 121 c HA 0.441 5.011 4.570 0.000 0.000 0.414 121 c C 1.974 176.071 174.090 0.011 0.000 1.396 121 c CA 1.116 57.450 56.329 0.008 0.000 1.698 121 c CB 0.136 42.671 42.510 0.041 0.000 2.572 121 c HN 0.634 nan 8.230 nan 0.000 0.604 122 Q N 2.616 122.430 119.800 0.022 0.000 2.349 122 Q HA 0.151 4.491 4.340 0.000 0.000 0.209 122 Q C 0.243 176.259 176.000 0.026 0.000 0.920 122 Q CA 0.739 56.550 55.803 0.013 0.000 0.901 122 Q CB 0.217 28.957 28.738 0.003 0.000 1.021 122 Q HN 0.977 nan 8.270 nan 0.000 0.519 123 N N -2.025 116.704 118.700 0.048 0.000 3.261 123 N HA 0.454 5.194 4.740 0.000 0.000 0.248 123 N C -0.150 175.418 175.510 0.097 0.000 1.498 123 N CA -0.082 53.000 53.050 0.053 0.000 0.884 123 N CB 0.562 39.050 38.487 0.002 0.000 1.428 123 N HN 0.068 nan 8.380 nan 0.000 0.517 124 G N -0.514 108.363 108.800 0.128 0.000 2.593 124 G HA2 0.227 4.187 3.960 0.000 0.000 0.237 124 G HA3 0.227 4.187 3.960 0.000 0.000 0.237 124 G C 0.153 175.203 174.900 0.251 0.000 1.312 124 G CA 0.387 45.606 45.100 0.199 0.000 0.896 124 G HN 1.712 nan 8.290 nan 0.000 0.574 125 A N -0.542 122.366 122.820 0.147 0.000 2.810 125 A HA 0.454 4.774 4.320 0.000 0.000 0.247 125 A C 1.206 178.815 177.584 0.041 0.000 1.576 125 A CA 0.933 52.999 52.037 0.048 0.000 1.294 125 A CB -1.367 17.640 19.000 0.011 0.000 0.976 125 A HN 1.559 nan 8.150 nan 0.000 0.631 126 c N 0.789 119.431 118.600 0.068 0.000 2.611 126 c HA 0.166 4.736 4.570 0.000 0.000 0.416 126 c C 2.158 176.264 174.090 0.026 0.000 1.366 126 c CA 0.589 56.952 56.329 0.057 0.000 1.761 126 c CB -0.186 42.362 42.510 0.063 0.000 2.619 126 c HN 0.851 nan 8.230 nan 0.000 0.606 127 S N 0.694 116.411 115.700 0.029 0.000 2.558 127 S HA -0.092 4.378 4.470 0.000 0.000 0.217 127 S C 1.509 176.119 174.600 0.017 0.000 0.975 127 S CA 0.780 58.990 58.200 0.017 0.000 0.912 127 S CB -0.597 62.617 63.200 0.022 0.000 0.776 127 S HN 0.938 nan 8.310 nan 0.000 0.526 128 T N -0.931 113.635 114.554 0.019 0.000 2.881 128 T HA -0.080 4.270 4.350 0.000 0.000 0.270 128 T C 0.751 175.463 174.700 0.020 0.000 1.068 128 T CA 1.036 63.146 62.100 0.016 0.000 1.131 128 T CB -0.975 67.901 68.868 0.013 0.000 0.871 128 T HN 0.387 nan 8.240 nan 0.000 0.479 129 D N 1.093 121.507 120.400 0.024 0.000 2.708 129 D HA -0.144 4.496 4.640 0.000 0.000 0.236 129 D C -0.526 175.799 176.300 0.040 0.000 1.146 129 D CA 0.468 54.486 54.000 0.031 0.000 0.662 129 D CB -1.514 39.305 40.800 0.031 0.000 1.059 129 D HN 0.622 nan 8.370 nan 0.000 0.428 130 K N 0.952 121.375 120.400 0.039 0.000 2.436 130 K HA 0.191 4.512 4.320 0.000 0.000 0.275 130 K C -1.715 174.916 176.600 0.052 0.000 0.999 130 K CA -0.849 55.461 56.287 0.039 0.000 0.980 130 K CB 0.300 32.820 32.500 0.033 0.000 0.919 130 K HN 0.248 nan 8.250 nan 0.000 0.484 131 P HA 0.064 nan 4.420 nan 0.000 0.272 131 P C -0.376 176.960 177.300 0.060 0.000 1.240 131 P CA -0.519 62.617 63.100 0.061 0.000 0.791 131 P CB 0.514 32.245 31.700 0.052 0.000 0.978 132 c N -2.242 116.400 118.600 0.069 0.000 3.171 132 c HA 0.949 5.519 4.570 0.000 0.000 0.308 132 c C 0.529 174.651 174.090 0.054 0.000 1.334 132 c CA 0.367 56.734 56.329 0.062 0.000 1.473 132 c CB 0.909 43.466 42.510 0.078 0.000 1.866 132 c HN 1.029 nan 8.230 nan 0.000 0.465 133 G N 2.047 110.872 108.800 0.040 0.000 2.568 133 G HA2 -0.141 3.819 3.960 0.000 0.000 0.222 133 G HA3 -0.141 3.819 3.960 0.000 0.000 0.222 133 G C 0.409 175.322 174.900 0.021 0.000 1.321 133 G CA 0.603 45.720 45.100 0.028 0.000 0.893 133 G HN 1.642 nan 8.290 nan 0.000 0.569 134 K N -0.610 119.797 120.400 0.012 0.000 2.160 134 K HA -0.062 4.258 4.320 0.000 0.000 0.206 134 K C 1.152 177.761 176.600 0.016 0.000 1.047 134 K CA 2.281 58.573 56.287 0.009 0.000 0.930 134 K CB -0.034 32.466 32.500 -0.001 0.000 0.720 134 K HN 0.348 nan 8.250 nan 0.000 0.450 135 D N 0.292 120.707 120.400 0.025 0.000 2.349 135 D HA 0.107 4.747 4.640 0.000 0.000 0.214 135 D C 0.440 176.758 176.300 0.029 0.000 1.063 135 D CA 0.427 54.444 54.000 0.029 0.000 0.847 135 D CB 0.920 41.744 40.800 0.040 0.000 0.933 135 D HN 0.399 nan 8.370 nan 0.000 0.513 136 A N 0.035 122.872 122.820 0.028 0.000 2.630 136 A HA 0.521 4.841 4.320 0.000 0.000 0.290 136 A C 1.374 178.970 177.584 0.020 0.000 1.267 136 A CA 0.175 52.228 52.037 0.027 0.000 0.950 136 A CB -0.117 18.904 19.000 0.034 0.000 1.144 136 A HN 0.075 nan 8.150 nan 0.000 0.527 137 G N -0.969 107.841 108.800 0.016 0.000 2.249 137 G HA2 0.110 4.070 3.960 0.000 0.000 0.273 137 G HA3 0.110 4.070 3.960 0.000 0.000 0.273 137 G C 1.445 176.351 174.900 0.011 0.000 1.036 137 G CA 0.795 45.902 45.100 0.012 0.000 0.824 137 G HN 2.179 nan 8.290 nan 0.000 0.504 138 G N -1.593 107.214 108.800 0.013 0.000 2.153 138 G HA2 -0.301 3.660 3.960 0.000 0.000 0.252 138 G HA3 -0.301 3.660 3.960 0.000 0.000 0.252 138 G C 0.522 175.430 174.900 0.014 0.000 0.994 138 G CA 0.950 46.057 45.100 0.011 0.000 0.698 138 G HN 1.027 nan 8.290 nan 0.000 0.521 139 R N -0.308 120.203 120.500 0.018 0.000 2.679 139 R HA 0.429 4.769 4.340 0.000 0.000 0.268 139 R C 0.938 177.253 176.300 0.025 0.000 1.044 139 R CA 0.487 56.599 56.100 0.019 0.000 1.105 139 R CB 0.939 31.252 30.300 0.021 0.000 0.989 139 R HN 0.640 nan 8.270 nan 0.000 0.447 140 V N -0.399 119.528 119.914 0.022 0.000 2.732 140 V HA 0.422 4.542 4.120 0.000 0.000 0.310 140 V C 0.257 176.372 176.094 0.035 0.000 1.053 140 V CA -1.231 61.085 62.300 0.028 0.000 0.957 140 V CB 1.581 33.413 31.823 0.015 0.000 1.018 140 V HN 0.791 nan 8.190 nan 0.000 0.452 141 c N 3.063 121.695 118.600 0.054 0.000 2.656 141 c HA 0.520 5.090 4.570 0.000 0.000 0.391 141 c C 1.536 175.637 174.090 0.018 0.000 1.300 141 c CA 0.428 56.804 56.329 0.079 0.000 2.302 141 c CB 0.110 42.714 42.510 0.156 0.000 2.655 141 c HN 1.205 nan 8.230 nan 0.000 0.656 142 T N -0.449 114.111 114.554 0.009 0.000 2.754 142 T HA 0.228 4.579 4.350 0.000 0.000 0.286 142 T C 0.445 174.933 174.700 -0.354 0.000 0.997 142 T CA -0.101 61.938 62.100 -0.101 0.000 0.982 142 T CB 0.008 68.844 68.868 -0.053 0.000 1.027 142 T HN 0.779 nan 8.240 nan 0.000 0.529 143 N N 0.126 118.580 118.700 -0.410 0.000 2.681 143 N HA -0.255 4.485 4.740 0.000 0.000 0.250 143 N C 0.359 175.541 175.510 -0.546 0.000 1.133 143 N CA 1.104 53.778 53.050 -0.626 0.000 0.732 143 N CB -2.007 35.749 38.487 -1.218 0.000 1.107 143 N HN 0.957 nan 8.380 nan 0.000 0.559 144 N N -2.118 116.407 118.700 -0.292 0.000 2.708 144 N HA -0.252 4.488 4.740 0.000 0.000 0.249 144 N C -1.044 174.432 175.510 -0.056 0.000 1.097 144 N CA 0.852 53.821 53.050 -0.135 0.000 0.710 144 N CB -0.967 37.464 38.487 -0.093 0.000 1.032 144 N HN 0.468 nan 8.380 nan 0.000 0.551 145 Y N -0.194 120.095 120.300 -0.019 0.000 2.550 145 Y HA 0.117 4.668 4.550 0.001 0.000 0.343 145 Y C 1.436 177.332 175.900 -0.008 0.000 1.245 145 Y CA -0.910 57.171 58.100 -0.032 0.000 1.462 145 Y CB 0.346 38.772 38.460 -0.057 0.000 1.340 145 Y HN 0.110 nan 8.280 nan 0.000 0.604 146 c N 2.199 120.907 118.600 0.180 0.000 2.593 146 c HA 0.225 4.795 4.570 0.000 0.000 0.409 146 c C 0.673 174.868 174.090 0.176 0.000 1.304 146 c CA -1.230 55.188 56.329 0.147 0.000 2.007 146 c CB -0.437 42.168 42.510 0.158 0.000 2.614 146 c HN 0.897 nan 8.230 nan 0.000 0.585 147 c N 5.492 124.179 118.600 0.144 0.000 2.246 147 c HA 0.541 5.111 4.570 0.000 0.000 0.329 147 c C 0.975 175.140 174.090 0.124 0.000 1.221 147 c CA -0.330 56.087 56.329 0.146 0.000 1.697 147 c CB -1.311 41.254 42.510 0.092 0.000 2.312 147 c HN 1.077 nan 8.230 nan 0.000 0.509 148 S N 4.905 120.707 115.700 0.170 0.000 2.589 148 S HA 0.144 4.614 4.470 0.000 0.000 0.265 148 S C 1.223 175.771 174.600 -0.087 0.000 1.342 148 S CA -0.079 58.137 58.200 0.027 0.000 1.005 148 S CB 0.612 63.806 63.200 -0.011 0.000 0.909 148 S HN 0.918 nan 8.310 nan 0.000 0.555 149 K N -0.115 120.104 120.400 -0.303 0.000 2.281 149 K HA -0.124 4.196 4.320 0.000 0.000 0.203 149 K C 1.017 177.377 176.600 -0.400 0.000 1.046 149 K CA 1.439 57.464 56.287 -0.437 0.000 0.938 149 K CB -0.450 31.640 32.500 -0.683 0.000 0.737 149 K HN 0.811 nan 8.250 nan 0.000 0.458 150 W N 0.884 122.164 121.300 -0.034 0.000 3.003 150 W HA 0.222 4.883 4.660 0.002 0.000 0.257 150 W C 0.830 177.347 176.519 -0.003 0.000 1.308 150 W CA 0.052 57.379 57.345 -0.029 0.000 1.529 150 W CB 0.390 29.815 29.460 -0.058 0.000 1.115 150 W HN 0.351 nan 8.180 nan 0.000 0.659 151 G N 0.802 109.705 108.800 0.173 0.000 2.142 151 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 151 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 151 G C -0.226 174.765 174.900 0.152 0.000 1.015 151 G CA -0.050 45.130 45.100 0.133 0.000 0.716 151 G HN 0.069 nan 8.290 nan 0.000 0.508 152 S N -1.184 114.638 115.700 0.202 0.000 2.536 152 S HA 0.683 5.153 4.470 0.000 0.000 0.298 152 S C 0.316 175.094 174.600 0.296 0.000 1.083 152 S CA -0.477 57.862 58.200 0.231 0.000 0.995 152 S CB 2.058 65.420 63.200 0.269 0.000 1.058 152 S HN 0.586 nan 8.310 nan 0.000 0.488 153 c N 2.176 120.887 118.600 0.185 0.000 2.463 153 c HA 0.933 5.503 4.570 0.000 0.000 0.380 153 c C 1.100 175.048 174.090 -0.237 0.000 1.264 153 c CA -0.054 56.324 56.329 0.082 0.000 2.161 153 c CB -0.152 42.408 42.510 0.084 0.000 2.515 153 c HN 1.099 nan 8.230 nan 0.000 0.565 154 G N 1.816 110.319 108.800 -0.495 0.000 2.325 154 G HA2 0.535 4.495 3.960 0.000 0.000 0.295 154 G HA3 0.535 4.495 3.960 0.000 0.000 0.295 154 G C -1.952 172.523 174.900 -0.710 0.000 1.274 154 G CA -0.549 43.888 45.100 -1.105 0.000 0.857 154 G HN 0.599 nan 8.290 nan 0.000 0.499 155 I N 0.580 120.770 120.570 -0.633 0.000 2.499 155 I HA 0.724 4.894 4.170 0.000 0.000 0.288 155 I C 0.379 176.480 176.117 -0.028 0.000 1.048 155 I CA 0.011 61.202 61.300 -0.181 0.000 1.062 155 I CB 2.064 40.009 38.000 -0.092 0.000 1.238 155 I HN 1.397 nan 8.210 nan 0.000 0.426 156 G N 6.100 114.983 108.800 0.137 0.000 2.361 156 G HA2 0.108 4.068 3.960 0.000 0.000 0.305 156 G HA3 0.108 4.068 3.960 0.000 0.000 0.305 156 G C -2.887 172.130 174.900 0.196 0.000 1.367 156 G CA -0.625 44.587 45.100 0.186 0.000 0.951 156 G HN 0.298 nan 8.290 nan 0.000 0.615 157 P HA 0.013 nan 4.420 nan 0.000 0.221 157 P C 1.850 179.186 177.300 0.060 0.000 1.150 157 P CA 1.729 64.876 63.100 0.079 0.000 0.800 157 P CB -0.042 31.689 31.700 0.052 0.000 0.787 158 G N -1.590 107.238 108.800 0.047 0.000 2.471 158 G HA2 -0.201 3.760 3.960 0.000 0.000 0.219 158 G HA3 -0.201 3.760 3.960 0.000 0.000 0.219 158 G C 1.090 175.875 174.900 -0.191 0.000 1.125 158 G CA 0.449 45.497 45.100 -0.086 0.000 0.775 158 G HN 0.254 nan 8.290 nan 0.000 0.548 159 Y N -0.856 119.472 120.300 0.047 0.000 2.422 159 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 159 Y C 2.730 178.640 175.900 0.016 0.000 1.144 159 Y CA 0.336 58.458 58.100 0.037 0.000 1.208 159 Y CB -0.062 38.419 38.460 0.035 0.000 1.195 159 Y HN 0.157 nan 8.280 nan 0.000 0.535 160 c N -0.128 118.585 118.600 0.189 0.000 2.634 160 c HA 0.342 4.912 4.570 0.000 0.000 0.268 160 c C 2.050 176.171 174.090 0.052 0.000 1.322 160 c CA 0.127 56.519 56.329 0.106 0.000 1.737 160 c CB -1.326 41.243 42.510 0.098 0.000 1.976 160 c HN 0.580 nan 8.230 nan 0.000 0.547 161 G N 0.655 109.478 108.800 0.039 0.000 2.608 161 G HA2 0.432 4.392 3.960 0.000 0.000 0.212 161 G HA3 0.432 4.392 3.960 0.000 0.000 0.212 161 G C 0.288 175.176 174.900 -0.021 0.000 1.572 161 G CA 0.396 45.501 45.100 0.009 0.000 1.064 161 G HN 0.595 nan 8.290 nan 0.000 0.556 162 A N -1.767 121.031 122.820 -0.037 0.000 2.540 162 A HA 0.483 4.803 4.320 0.000 0.000 0.239 162 A C 1.575 179.092 177.584 -0.112 0.000 1.061 162 A CA 1.380 53.379 52.037 -0.063 0.000 0.758 162 A CB -0.570 18.393 19.000 -0.060 0.000 0.991 162 A HN 2.488 nan 8.150 nan 0.000 0.502 163 G N 0.391 109.120 108.800 -0.118 0.000 2.199 163 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 163 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 163 G C 0.753 175.572 174.900 -0.135 0.000 0.982 163 G CA 0.316 45.314 45.100 -0.169 0.000 0.632 163 G HN 1.790 nan 8.290 nan 0.000 0.529 164 c N 1.443 119.995 118.600 -0.079 0.000 2.523 164 c HA 0.390 4.960 4.570 0.000 0.000 0.406 164 c C 2.028 176.102 174.090 -0.027 0.000 1.449 164 c CA 1.212 57.523 56.329 -0.031 0.000 1.588 164 c CB -0.053 42.460 42.510 0.005 0.000 2.514 164 c HN 0.642 nan 8.230 nan 0.000 0.606 165 Q N 2.775 122.567 119.800 -0.013 0.000 2.373 165 Q HA 0.148 4.488 4.340 0.000 0.000 0.210 165 Q C 0.814 176.817 176.000 0.006 0.000 0.913 165 Q CA 0.863 56.659 55.803 -0.010 0.000 0.911 165 Q CB 0.247 28.979 28.738 -0.010 0.000 1.040 165 Q HN 0.939 nan 8.270 nan 0.000 0.521 166 S N -2.109 113.605 115.700 0.023 0.000 2.655 166 S HA 0.699 5.169 4.470 0.000 0.000 0.266 166 S C 0.000 174.625 174.600 0.041 0.000 1.149 166 S CA -0.424 57.792 58.200 0.026 0.000 0.818 166 S CB 1.365 64.580 63.200 0.024 0.000 1.130 166 S HN 0.461 nan 8.310 nan 0.000 0.476 167 G N 0.155 108.975 108.800 0.032 0.000 2.568 167 G HA2 0.274 4.235 3.960 0.000 0.000 0.222 167 G HA3 0.274 4.235 3.960 0.000 0.000 0.222 167 G C 0.396 175.314 174.900 0.030 0.000 1.321 167 G CA 0.047 45.169 45.100 0.037 0.000 0.893 167 G HN 2.084 nan 8.290 nan 0.000 0.569 168 G N -0.241 108.583 108.800 0.040 0.000 3.455 168 G HA2 0.437 4.397 3.960 0.000 0.000 0.250 168 G HA3 0.437 4.397 3.960 0.000 0.000 0.250 168 G C 0.813 175.737 174.900 0.040 0.000 1.071 168 G CA 0.750 45.870 45.100 0.033 0.000 1.812 168 G HN 1.104 nan 8.290 nan 0.000 0.643 169 c N 0.835 119.457 118.600 0.036 0.000 2.702 169 c HA 0.072 4.642 4.570 0.000 0.000 0.411 169 c C 0.879 174.984 174.090 0.025 0.000 1.286 169 c CA -0.895 55.454 56.329 0.034 0.000 1.979 169 c CB 0.404 42.927 42.510 0.021 0.000 2.728 169 c HN 0.560 nan 8.230 nan 0.000 0.652 170 D N 0.165 120.580 120.400 0.024 0.000 2.369 170 D HA 0.529 5.169 4.640 0.000 0.000 0.241 170 D C 0.489 176.794 176.300 0.008 0.000 1.271 170 D CA 0.839 54.849 54.000 0.017 0.000 0.942 170 D CB 0.547 41.356 40.800 0.016 0.000 1.129 170 D HN 0.943 nan 8.370 nan 0.000 0.476 171 G N 0.000 108.803 108.800 0.006 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 171 G CA 0.000 45.101 45.100 0.002 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925