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_B 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 AGcQSGGcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.231 176.300 -0.115 0.000 0.893 2 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 2 R CB 0.000 30.152 30.300 -0.247 0.000 0.687 3 c N -0.962 117.568 118.600 -0.117 0.000 2.345 3 c HA 0.946 5.513 4.570 -0.005 0.000 0.370 3 c C 1.302 175.357 174.090 -0.058 0.000 1.209 3 c CA 0.604 56.898 56.329 -0.058 0.000 2.133 3 c CB 0.552 43.049 42.510 -0.022 0.000 2.293 3 c HN 1.197 nan 8.230 nan 0.000 0.544 4 G N 1.352 110.131 108.800 -0.035 0.000 2.552 4 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.265 4 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.265 4 G C 0.590 175.469 174.900 -0.034 0.000 1.234 4 G CA 0.955 46.035 45.100 -0.032 0.000 0.944 4 G HN 1.342 nan 8.290 nan 0.000 0.568 5 E N -0.366 119.815 120.200 -0.032 0.000 2.153 5 E HA -0.159 4.189 4.350 -0.005 0.000 0.194 5 E C 2.121 178.704 176.600 -0.028 0.000 0.988 5 E CA 1.842 58.227 56.400 -0.026 0.000 0.811 5 E CB -0.219 29.468 29.700 -0.022 0.000 0.746 5 E HN 0.552 nan 8.360 nan 0.000 0.466 6 Q N 0.379 120.154 119.800 -0.042 0.000 2.472 6 Q HA 0.144 4.481 4.340 -0.005 0.000 0.208 6 Q C 0.874 176.840 176.000 -0.057 0.000 0.958 6 Q CA 1.047 56.820 55.803 -0.050 0.000 0.932 6 Q CB 0.873 29.565 28.738 -0.076 0.000 1.007 6 Q HN 0.391 nan 8.270 nan 0.000 0.508 7 G N -1.155 107.614 108.800 -0.051 0.000 4.885 7 G HA2 0.279 4.236 3.960 -0.005 0.000 0.263 7 G HA3 0.279 4.236 3.960 -0.005 0.000 0.263 7 G C -0.418 174.466 174.900 -0.027 0.000 1.168 7 G CA -0.423 44.651 45.100 -0.044 0.000 0.906 7 G HN -0.016 nan 8.290 nan 0.000 0.575 8 S N 0.186 115.875 115.700 -0.019 0.000 3.581 8 S HA -0.250 4.217 4.470 -0.005 0.000 0.354 8 S C 1.031 175.625 174.600 -0.010 0.000 1.059 8 S CA 1.089 59.282 58.200 -0.011 0.000 1.060 8 S CB -1.847 61.349 63.200 -0.006 0.000 0.908 8 S HN 1.079 nan 8.310 nan 0.000 0.475 9 N N -2.576 116.116 118.700 -0.014 0.000 2.782 9 N HA -0.212 4.525 4.740 -0.005 0.000 0.251 9 N C -0.051 175.453 175.510 -0.011 0.000 1.101 9 N CA 0.996 54.038 53.050 -0.012 0.000 0.764 9 N CB -0.782 37.701 38.487 -0.008 0.000 1.122 9 N HN 0.512 nan 8.380 nan 0.000 0.561 10 M N 1.350 120.942 119.600 -0.014 0.000 2.250 10 M HA 0.149 4.627 4.480 -0.005 0.000 0.325 10 M C 0.387 176.682 176.300 -0.008 0.000 1.084 10 M CA 0.925 56.218 55.300 -0.010 0.000 1.161 10 M CB 0.488 33.080 32.600 -0.014 0.000 1.481 10 M HN 0.049 nan 8.290 nan 0.000 0.449 11 E N 0.921 121.121 120.200 -0.001 0.000 2.244 11 E HA 0.430 4.777 4.350 -0.005 0.000 0.266 11 E C -1.178 175.426 176.600 0.007 0.000 0.914 11 E CA -0.975 55.428 56.400 0.005 0.000 0.794 11 E CB 1.383 31.089 29.700 0.011 0.000 1.210 11 E HN 0.613 nan 8.360 nan 0.000 0.414 12 c N 2.684 121.290 118.600 0.010 0.000 2.443 12 c HA 0.422 4.989 4.570 -0.005 0.000 0.369 12 c C -1.762 172.333 174.090 0.008 0.000 1.241 12 c CA -1.251 55.083 56.329 0.007 0.000 2.413 12 c CB -0.466 42.047 42.510 0.004 0.000 2.451 12 c HN 0.616 nan 8.230 nan 0.000 0.595 13 P HA 0.160 nan 4.420 nan 0.000 0.274 13 P C -0.315 176.986 177.300 0.003 0.000 1.246 13 P CA 0.119 63.221 63.100 0.003 0.000 0.795 13 P CB 0.288 31.986 31.700 -0.003 0.000 1.006 14 N N 0.314 119.016 118.700 0.004 0.000 2.725 14 N HA -0.232 4.505 4.740 -0.005 0.000 0.249 14 N C -0.226 175.294 175.510 0.017 0.000 1.103 14 N CA 1.233 54.283 53.050 0.001 0.000 0.707 14 N CB -2.272 36.209 38.487 -0.009 0.000 1.043 14 N HN 0.652 nan 8.380 nan 0.000 0.553 15 N N -1.743 116.980 118.700 0.039 0.000 2.753 15 N HA -0.222 4.515 4.740 -0.005 0.000 0.251 15 N C -0.300 175.231 175.510 0.035 0.000 1.097 15 N CA 0.955 54.043 53.050 0.063 0.000 0.786 15 N CB -0.932 37.615 38.487 0.102 0.000 1.137 15 N HN 0.464 nan 8.380 nan 0.000 0.566 16 L N 0.398 121.626 121.223 0.007 0.000 2.506 16 L HA 0.042 4.379 4.340 -0.005 0.000 0.281 16 L C 0.704 177.569 176.870 -0.009 0.000 1.228 16 L CA -0.044 54.782 54.840 -0.023 0.000 0.850 16 L CB 0.191 42.213 42.059 -0.061 0.000 1.110 16 L HN 0.205 nan 8.230 nan 0.000 0.496 17 c N 1.971 120.561 118.600 -0.017 0.000 2.527 17 c HA 0.167 4.734 4.570 -0.005 0.000 0.396 17 c C 0.674 174.811 174.090 0.078 0.000 1.289 17 c CA -1.044 55.292 56.329 0.012 0.000 2.047 17 c CB 0.366 42.864 42.510 -0.021 0.000 2.568 17 c HN 0.830 nan 8.230 nan 0.000 0.573 18 c N 5.407 124.041 118.600 0.057 0.000 2.349 18 c HA 0.475 5.042 4.570 -0.005 0.000 0.348 18 c C 1.116 175.245 174.090 0.064 0.000 1.223 18 c CA -0.204 56.174 56.329 0.081 0.000 1.746 18 c CB -1.504 41.021 42.510 0.024 0.000 2.360 18 c HN 1.075 nan 8.230 nan 0.000 0.533 19 S N 4.635 120.413 115.700 0.130 0.000 2.596 19 S HA 0.072 4.539 4.470 -0.005 0.000 0.260 19 S C 1.226 175.751 174.600 -0.124 0.000 1.336 19 S CA 0.226 58.391 58.200 -0.059 0.000 0.993 19 S CB 0.583 63.667 63.200 -0.193 0.000 0.923 19 S HN 0.898 nan 8.310 nan 0.000 0.567 20 Q N -0.153 119.471 119.800 -0.293 0.000 2.297 20 Q HA -0.169 4.168 4.340 -0.005 0.000 0.208 20 Q C 0.520 176.338 176.000 -0.304 0.000 0.981 20 Q CA 1.640 57.230 55.803 -0.355 0.000 0.876 20 Q CB -0.673 27.747 28.738 -0.530 0.000 0.921 20 Q HN 0.883 nan 8.270 nan 0.000 0.446 21 Y N 0.197 120.508 120.300 0.019 0.000 2.457 21 Y HA 0.375 4.922 4.550 -0.005 0.000 0.263 21 Y C 1.282 177.153 175.900 -0.048 0.000 1.164 21 Y CA -0.215 57.928 58.100 0.071 0.000 1.274 21 Y CB 0.718 39.309 38.460 0.219 0.000 1.097 21 Y HN 0.263 nan 8.280 nan 0.000 0.523 22 G N -0.252 108.554 108.800 0.010 0.000 2.204 22 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.244 22 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.244 22 G C -0.714 173.963 174.900 -0.372 0.000 1.062 22 G CA -0.431 44.566 45.100 -0.171 0.000 0.798 22 G HN 0.305 nan 8.290 nan 0.000 0.496 23 Y N -1.207 119.181 120.300 0.147 0.000 2.485 23 Y HA 0.616 5.164 4.550 -0.003 0.000 0.345 23 Y C 0.930 177.008 175.900 0.296 0.000 0.998 23 Y CA -1.154 57.075 58.100 0.214 0.000 1.059 23 Y CB 1.558 40.183 38.460 0.275 0.000 1.234 23 Y HN 0.272 nan 8.280 nan 0.000 0.461 24 c N 2.170 120.951 118.600 0.301 0.000 2.369 24 c HA 0.897 5.464 4.570 -0.005 0.000 0.358 24 c C 0.834 174.760 174.090 -0.273 0.000 1.274 24 c CA -0.106 56.271 56.329 0.079 0.000 1.935 24 c CB -0.310 42.209 42.510 0.016 0.000 2.431 24 c HN 1.031 nan 8.230 nan 0.000 0.545 25 G N 2.564 111.014 108.800 -0.583 0.000 2.490 25 G HA2 0.636 4.593 3.960 -0.005 0.000 0.308 25 G HA3 0.636 4.593 3.960 -0.005 0.000 0.308 25 G C -1.856 172.672 174.900 -0.621 0.000 1.286 25 G CA -0.398 43.977 45.100 -1.207 0.000 0.825 25 G HN 0.541 nan 8.290 nan 0.000 0.479 26 M N -0.348 118.962 119.600 -0.482 0.000 2.550 26 M HA 0.783 5.260 4.480 -0.005 0.000 0.292 26 M C 0.043 176.373 176.300 0.049 0.000 1.221 26 M CA 0.540 55.776 55.300 -0.107 0.000 0.873 26 M CB 1.572 34.144 32.600 -0.047 0.000 1.727 26 M HN 2.616 nan 8.290 nan 0.000 0.459 27 G N 1.561 110.422 108.800 0.103 0.000 2.603 27 G HA2 0.120 4.077 3.960 -0.005 0.000 0.686 27 G HA3 0.120 4.077 3.960 -0.005 0.000 0.686 27 G C 0.309 175.141 174.900 -0.113 0.000 1.286 27 G CA -0.099 45.102 45.100 0.167 0.000 0.871 27 G HN 1.521 nan 8.290 nan 0.000 0.568 28 G N -0.725 108.055 108.800 -0.033 0.000 2.507 28 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.221 28 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.221 28 G C 1.204 175.956 174.900 -0.248 0.000 1.119 28 G CA 1.990 46.941 45.100 -0.250 0.000 0.751 28 G HN 0.761 nan 8.290 nan 0.000 0.574 29 D N -1.009 119.315 120.400 -0.128 0.000 2.269 29 D HA 0.011 4.648 4.640 -0.005 0.000 0.208 29 D C 1.645 177.661 176.300 -0.473 0.000 0.963 29 D CA 0.715 54.558 54.000 -0.261 0.000 0.864 29 D CB 0.005 40.643 40.800 -0.269 0.000 0.936 29 D HN 0.521 nan 8.370 nan 0.000 0.505 30 Y N -1.043 119.130 120.300 -0.211 0.000 2.472 30 Y HA 0.113 4.659 4.550 -0.005 0.000 0.288 30 Y C 2.317 178.022 175.900 -0.325 0.000 1.154 30 Y CA 0.163 58.144 58.100 -0.199 0.000 1.238 30 Y CB -0.092 38.290 38.460 -0.131 0.000 1.287 30 Y HN -0.057 nan 8.280 nan 0.000 0.524 31 c N 0.208 118.556 118.600 -0.419 0.000 2.594 31 c HA 0.355 4.922 4.570 -0.005 0.000 0.265 31 c C 1.889 175.467 174.090 -0.854 0.000 1.351 31 c CA 0.248 56.132 56.329 -0.741 0.000 1.744 31 c CB -1.439 40.353 42.510 -1.196 0.000 1.890 31 c HN 0.569 nan 8.230 nan 0.000 0.551 32 G N 0.283 108.641 108.800 -0.737 0.000 2.624 32 G HA2 0.208 4.165 3.960 -0.005 0.000 0.217 32 G HA3 0.208 4.165 3.960 -0.005 0.000 0.217 32 G C -0.107 174.700 174.900 -0.155 0.000 1.506 32 G CA -0.439 44.452 45.100 -0.347 0.000 1.072 32 G HN 0.471 nan 8.290 nan 0.000 0.568 33 K N 0.089 120.444 120.400 -0.074 0.000 2.543 33 K HA 0.232 4.549 4.320 -0.005 0.000 0.279 33 K C 1.112 177.635 176.600 -0.127 0.000 1.001 33 K CA 1.154 57.400 56.287 -0.068 0.000 1.088 33 K CB -0.345 32.127 32.500 -0.047 0.000 0.863 33 K HN 1.333 nan 8.250 nan 0.000 0.488 34 G N 2.786 111.519 108.800 -0.112 0.000 2.199 34 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.254 34 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.254 34 G C 0.370 175.186 174.900 -0.140 0.000 0.982 34 G CA 0.006 45.019 45.100 -0.146 0.000 0.632 34 G HN 0.880 nan 8.290 nan 0.000 0.529 35 c N 1.447 119.970 118.600 -0.129 0.000 2.523 35 c HA 0.415 4.982 4.570 -0.005 0.000 0.406 35 c C 2.008 176.057 174.090 -0.067 0.000 1.449 35 c CA 1.240 57.505 56.329 -0.106 0.000 1.588 35 c CB 0.017 42.454 42.510 -0.122 0.000 2.514 35 c HN 0.640 nan 8.230 nan 0.000 0.606 36 Q N 2.785 122.554 119.800 -0.052 0.000 2.324 36 Q HA 0.147 4.484 4.340 -0.005 0.000 0.207 36 Q C 0.336 176.321 176.000 -0.025 0.000 0.928 36 Q CA 0.815 56.595 55.803 -0.038 0.000 0.890 36 Q CB 0.203 28.919 28.738 -0.038 0.000 1.001 36 Q HN 0.972 nan 8.270 nan 0.000 0.517 37 N N -1.725 116.964 118.700 -0.017 0.000 3.277 37 N HA 0.491 5.228 4.740 -0.005 0.000 0.278 37 N C -0.104 175.405 175.510 -0.002 0.000 1.544 37 N CA -0.014 53.030 53.050 -0.010 0.000 0.869 37 N CB 0.519 39.002 38.487 -0.007 0.000 1.584 37 N HN 0.100 nan 8.380 nan 0.000 0.564 38 G N -0.623 108.181 108.800 0.007 0.000 2.593 38 G HA2 0.244 4.201 3.960 -0.005 0.000 0.237 38 G HA3 0.244 4.201 3.960 -0.005 0.000 0.237 38 G C 0.024 174.938 174.900 0.023 0.000 1.312 38 G CA 0.392 45.504 45.100 0.021 0.000 0.896 38 G HN 1.653 nan 8.290 nan 0.000 0.574 39 A N -0.550 122.295 122.820 0.043 0.000 2.958 39 A HA 0.468 4.785 4.320 -0.005 0.000 0.247 39 A C 1.167 178.800 177.584 0.082 0.000 1.679 39 A CA 0.858 52.940 52.037 0.076 0.000 1.345 39 A CB -1.311 17.759 19.000 0.116 0.000 1.013 39 A HN 1.589 nan 8.150 nan 0.000 0.641 40 c N 0.439 119.060 118.600 0.034 0.000 2.538 40 c HA -0.062 4.505 4.570 -0.005 0.000 0.408 40 c C 1.457 175.654 174.090 0.178 0.000 1.421 40 c CA -0.320 56.015 56.329 0.011 0.000 1.642 40 c CB -1.066 41.448 42.510 0.007 0.000 2.553 40 c HN 0.830 nan 8.230 nan 0.000 0.604 41 W N 1.594 122.911 121.300 0.029 0.000 2.350 41 W HA -0.025 4.633 4.660 -0.004 0.000 0.289 41 W C 1.304 177.842 176.519 0.031 0.000 1.215 41 W CA 0.798 58.159 57.345 0.027 0.000 1.236 41 W CB -1.293 28.183 29.460 0.026 0.000 1.130 41 W HN 0.509 nan 8.180 nan 0.000 0.541 42 T N 1.552 116.255 114.554 0.248 0.000 2.738 42 T HA 0.299 4.646 4.350 -0.005 0.000 0.298 42 T C 0.283 175.073 174.700 0.150 0.000 0.962 42 T CA -0.234 61.969 62.100 0.173 0.000 0.972 42 T CB 1.082 70.030 68.868 0.133 0.000 0.928 42 T HN -0.281 nan 8.240 nan 0.000 0.474 43 S N 4.030 119.839 115.700 0.180 0.000 2.576 43 S HA 0.214 4.681 4.470 -0.005 0.000 0.276 43 S C 0.694 175.391 174.600 0.163 0.000 1.339 43 S CA -0.761 57.543 58.200 0.174 0.000 1.039 43 S CB 0.465 63.807 63.200 0.236 0.000 0.902 43 S HN 0.424 nan 8.310 nan 0.000 0.516 44 K N 2.078 122.527 120.400 0.083 0.000 2.168 44 K HA 0.313 4.630 4.320 -0.005 0.000 0.258 44 K C 0.223 176.808 176.600 -0.025 0.000 1.010 44 K CA -0.513 55.788 56.287 0.022 0.000 0.929 44 K CB 0.360 32.857 32.500 -0.005 0.000 0.998 44 K HN 0.424 nan 8.250 nan 0.000 0.479 45 R N 0.317 120.758 120.500 -0.098 0.000 2.500 45 R HA 0.406 4.743 4.340 -0.005 0.000 0.275 45 R C 0.364 176.597 176.300 -0.112 0.000 1.051 45 R CA -0.452 55.531 56.100 -0.194 0.000 1.088 45 R CB 0.186 30.360 30.300 -0.209 0.000 1.063 45 R HN 0.978 nan 8.270 nan 0.000 0.511 46 c N -2.906 115.626 118.600 -0.113 0.000 3.295 46 c HA 0.844 5.411 4.570 -0.005 0.000 0.341 46 c C 0.666 174.726 174.090 -0.049 0.000 1.418 46 c CA -0.068 56.226 56.329 -0.059 0.000 1.240 46 c CB 0.946 43.438 42.510 -0.031 0.000 1.562 46 c HN 1.087 nan 8.230 nan 0.000 0.457 47 G N 1.356 110.138 108.800 -0.030 0.000 2.562 47 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.250 47 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.250 47 G C 0.929 175.814 174.900 -0.024 0.000 1.269 47 G CA 1.099 46.186 45.100 -0.021 0.000 0.919 47 G HN 2.615 nan 8.290 nan 0.000 0.574 48 S N -0.899 114.791 115.700 -0.017 0.000 2.481 48 S HA -0.044 4.423 4.470 -0.005 0.000 0.231 48 S C 1.999 176.589 174.600 -0.017 0.000 0.996 48 S CA 2.029 60.221 58.200 -0.014 0.000 0.942 48 S CB 0.005 63.200 63.200 -0.008 0.000 0.768 48 S HN 0.699 nan 8.310 nan 0.000 0.520 49 Q N 1.147 120.933 119.800 -0.025 0.000 2.378 49 Q HA 0.409 4.746 4.340 -0.005 0.000 0.205 49 Q C 1.033 177.002 176.000 -0.053 0.000 0.954 49 Q CA 1.090 56.871 55.803 -0.036 0.000 0.901 49 Q CB -0.001 28.705 28.738 -0.054 0.000 0.981 49 Q HN 0.737 nan 8.270 nan 0.000 0.483 50 A N -0.964 121.826 122.820 -0.051 0.000 3.045 50 A HA 0.578 4.895 4.320 -0.005 0.000 0.244 50 A C 0.713 178.275 177.584 -0.036 0.000 0.917 50 A CA -0.033 51.973 52.037 -0.051 0.000 1.075 50 A CB -0.422 18.535 19.000 -0.071 0.000 1.202 50 A HN 0.224 nan 8.150 nan 0.000 0.486 51 G N -0.675 108.109 108.800 -0.027 0.000 2.168 51 G HA2 0.098 4.055 3.960 -0.005 0.000 0.257 51 G HA3 0.098 4.055 3.960 -0.005 0.000 0.257 51 G C 1.628 176.516 174.900 -0.020 0.000 0.997 51 G CA 1.088 46.175 45.100 -0.021 0.000 0.708 51 G HN 2.388 nan 8.290 nan 0.000 0.520 52 G N -1.549 107.238 108.800 -0.021 0.000 2.159 52 G HA2 0.171 4.128 3.960 -0.005 0.000 0.256 52 G HA3 0.171 4.128 3.960 -0.005 0.000 0.256 52 G C 0.928 175.817 174.900 -0.020 0.000 0.977 52 G CA 1.099 46.187 45.100 -0.019 0.000 0.652 52 G HN 2.345 nan 8.290 nan 0.000 0.531 53 A N 0.669 123.475 122.820 -0.023 0.000 2.565 53 A HA 0.551 4.868 4.320 -0.005 0.000 0.237 53 A C 1.163 178.733 177.584 -0.023 0.000 1.053 53 A CA 1.535 53.557 52.037 -0.024 0.000 0.755 53 A CB 0.043 19.025 19.000 -0.029 0.000 0.980 53 A HN 1.902 nan 8.150 nan 0.000 0.506 54 T N -0.199 114.343 114.554 -0.020 0.000 2.881 54 T HA 0.472 4.819 4.350 -0.005 0.000 0.278 54 T C 0.334 175.020 174.700 -0.025 0.000 0.982 54 T CA -0.741 61.348 62.100 -0.019 0.000 0.989 54 T CB 0.557 69.417 68.868 -0.013 0.000 1.058 54 T HN 0.672 nan 8.240 nan 0.000 0.529 55 c N 2.320 120.901 118.600 -0.031 0.000 2.604 55 c HA 0.633 5.200 4.570 -0.005 0.000 0.396 55 c C 1.714 175.782 174.090 -0.037 0.000 1.282 55 c CA -0.497 55.805 56.329 -0.045 0.000 2.292 55 c CB 0.172 42.636 42.510 -0.077 0.000 2.633 55 c HN 1.131 nan 8.230 nan 0.000 0.620 56 T N -0.648 113.883 114.554 -0.037 0.000 2.849 56 T HA 0.284 4.631 4.350 -0.005 0.000 0.276 56 T C 0.509 175.196 174.700 -0.021 0.000 0.971 56 T CA -0.403 61.684 62.100 -0.021 0.000 0.949 56 T CB 0.252 69.111 68.868 -0.015 0.000 1.093 56 T HN 0.796 nan 8.240 nan 0.000 0.545 57 N N 0.852 119.557 118.700 0.009 0.000 2.693 57 N HA -0.247 4.490 4.740 -0.005 0.000 0.249 57 N C -0.157 175.408 175.510 0.092 0.000 1.119 57 N CA 0.904 53.982 53.050 0.048 0.000 0.717 57 N CB -1.772 36.750 38.487 0.058 0.000 1.071 57 N HN 0.926 nan 8.380 nan 0.000 0.555 58 N N -0.405 118.329 118.700 0.057 0.000 2.721 58 N HA -0.242 4.495 4.740 -0.005 0.000 0.249 58 N C -0.514 175.046 175.510 0.084 0.000 1.072 58 N CA 0.904 54.007 53.050 0.088 0.000 0.710 58 N CB -0.461 38.105 38.487 0.131 0.000 0.993 58 N HN 0.562 nan 8.380 nan 0.000 0.547 59 Q N -0.163 119.547 119.800 -0.149 0.000 2.306 59 Q HA 0.356 4.693 4.340 -0.005 0.000 0.241 59 Q C -0.099 175.706 176.000 -0.325 0.000 0.948 59 Q CA -0.382 55.061 55.803 -0.600 0.000 0.886 59 Q CB 1.159 29.537 28.738 -0.600 0.000 1.227 59 Q HN 0.279 nan 8.270 nan 0.000 0.457 60 c N 1.329 119.707 118.600 -0.371 0.000 2.585 60 c HA 0.141 4.709 4.570 -0.005 0.000 0.406 60 c C 0.647 174.733 174.090 -0.008 0.000 1.312 60 c CA -0.984 55.298 56.329 -0.078 0.000 1.924 60 c CB -0.334 42.209 42.510 0.056 0.000 2.578 60 c HN 0.778 nan 8.230 nan 0.000 0.580 61 c N 5.772 124.389 118.600 0.029 0.000 2.349 61 c HA 0.475 5.042 4.570 -0.005 0.000 0.348 61 c C 1.095 175.238 174.090 0.087 0.000 1.223 61 c CA -0.233 56.135 56.329 0.066 0.000 1.746 61 c CB -1.482 41.042 42.510 0.022 0.000 2.360 61 c HN 1.068 nan 8.230 nan 0.000 0.533 62 S N 4.474 120.266 115.700 0.153 0.000 2.596 62 S HA 0.090 4.557 4.470 -0.005 0.000 0.260 62 S C 1.239 175.804 174.600 -0.059 0.000 1.336 62 S CA 0.282 58.490 58.200 0.013 0.000 0.993 62 S CB 0.633 63.771 63.200 -0.103 0.000 0.923 62 S HN 0.912 nan 8.310 nan 0.000 0.567 63 Q N 0.105 119.773 119.800 -0.220 0.000 2.248 63 Q HA -0.204 4.133 4.340 -0.005 0.000 0.208 63 Q C 0.691 176.532 176.000 -0.264 0.000 0.984 63 Q CA 1.866 57.484 55.803 -0.309 0.000 0.875 63 Q CB -0.710 27.716 28.738 -0.520 0.000 0.910 63 Q HN 0.878 nan 8.270 nan 0.000 0.433 64 Y N 0.194 120.527 120.300 0.054 0.000 2.457 64 Y HA 0.357 4.904 4.550 -0.006 0.000 0.263 64 Y C 1.319 177.306 175.900 0.145 0.000 1.164 64 Y CA -0.124 58.057 58.100 0.135 0.000 1.274 64 Y CB 0.608 39.187 38.460 0.198 0.000 1.097 64 Y HN 0.281 nan 8.280 nan 0.000 0.523 65 G N -0.129 108.778 108.800 0.178 0.000 2.248 65 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.263 65 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.263 65 G C -0.677 174.150 174.900 -0.122 0.000 1.082 65 G CA -0.381 44.725 45.100 0.010 0.000 0.863 65 G HN 0.375 nan 8.290 nan 0.000 0.495 66 Y N -1.307 119.083 120.300 0.150 0.000 2.446 66 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 66 Y C 1.040 177.087 175.900 0.244 0.000 0.984 66 Y CA -1.108 57.112 58.100 0.200 0.000 1.058 66 Y CB 1.566 40.198 38.460 0.286 0.000 1.220 66 Y HN 0.286 nan 8.280 nan 0.000 0.455 67 c N 2.433 121.174 118.600 0.234 0.000 2.514 67 c HA 0.839 5.406 4.570 -0.005 0.000 0.392 67 c C 0.893 174.847 174.090 -0.226 0.000 1.294 67 c CA 0.008 56.350 56.329 0.022 0.000 1.957 67 c CB -0.579 41.896 42.510 -0.058 0.000 2.541 67 c HN 1.041 nan 8.230 nan 0.000 0.569 68 G N 1.573 110.061 108.800 -0.520 0.000 2.428 68 G HA2 0.630 4.587 3.960 -0.005 0.000 0.305 68 G HA3 0.630 4.587 3.960 -0.005 0.000 0.305 68 G C -1.860 172.532 174.900 -0.846 0.000 1.260 68 G CA -0.333 44.175 45.100 -0.987 0.000 0.853 68 G HN 0.383 nan 8.290 nan 0.000 0.480 69 F N -0.248 119.474 119.950 -0.379 0.000 2.629 69 F HA 0.835 5.361 4.527 -0.003 0.000 0.316 69 F C 0.714 176.542 175.800 0.047 0.000 1.081 69 F CA 0.246 58.203 58.000 -0.072 0.000 0.954 69 F CB 2.145 41.112 39.000 -0.054 0.000 1.337 69 F HN 1.686 nan 8.300 nan 0.000 0.474 70 G N 0.227 109.233 108.800 0.344 0.000 2.612 70 G HA2 0.329 4.286 3.960 -0.005 0.000 0.686 70 G HA3 0.329 4.286 3.960 -0.005 0.000 0.686 70 G C 0.409 175.455 174.900 0.244 0.000 1.274 70 G CA -0.211 45.038 45.100 0.249 0.000 0.849 70 G HN 1.281 nan 8.290 nan 0.000 0.595 71 A N -0.380 122.534 122.820 0.157 0.000 1.948 71 A HA -0.018 4.299 4.320 -0.005 0.000 0.220 71 A C 2.068 179.701 177.584 0.081 0.000 1.177 71 A CA 2.634 54.733 52.037 0.104 0.000 0.636 71 A CB -0.518 18.520 19.000 0.064 0.000 0.815 71 A HN 1.001 nan 8.150 nan 0.000 0.449 72 E N -1.584 118.666 120.200 0.083 0.000 2.265 72 E HA -0.152 4.195 4.350 -0.005 0.000 0.196 72 E C 1.354 177.782 176.600 -0.288 0.000 0.996 72 E CA 1.504 57.846 56.400 -0.096 0.000 0.832 72 E CB -0.281 29.332 29.700 -0.145 0.000 0.756 72 E HN 0.875 nan 8.360 nan 0.000 0.491 73 Y N -2.385 117.941 120.300 0.044 0.000 2.506 73 Y HA 0.083 4.629 4.550 -0.006 0.000 0.287 73 Y C 2.029 177.942 175.900 0.021 0.000 1.147 73 Y CA 0.235 58.353 58.100 0.030 0.000 1.241 73 Y CB 0.057 38.529 38.460 0.021 0.000 1.279 73 Y HN 0.024 nan 8.280 nan 0.000 0.527 74 c N 0.150 118.875 118.600 0.208 0.000 2.594 74 c HA 0.329 4.896 4.570 -0.005 0.000 0.265 74 c C 1.894 176.031 174.090 0.077 0.000 1.351 74 c CA 0.242 56.654 56.329 0.138 0.000 1.744 74 c CB -1.441 41.173 42.510 0.173 0.000 1.890 74 c HN 0.560 nan 8.230 nan 0.000 0.551 75 G N 0.301 109.133 108.800 0.053 0.000 2.666 75 G HA2 0.482 4.439 3.960 -0.005 0.000 0.207 75 G HA3 0.482 4.439 3.960 -0.005 0.000 0.207 75 G C 0.127 175.021 174.900 -0.010 0.000 1.481 75 G CA 0.313 45.426 45.100 0.021 0.000 1.071 75 G HN 0.548 nan 8.290 nan 0.000 0.572 76 A N -1.559 121.246 122.820 -0.026 0.000 2.584 76 A HA 0.450 4.767 4.320 -0.005 0.000 0.239 76 A C 1.658 179.193 177.584 -0.082 0.000 1.043 76 A CA 1.544 53.555 52.037 -0.043 0.000 0.756 76 A CB -0.825 18.148 19.000 -0.044 0.000 0.963 76 A HN 2.539 nan 8.150 nan 0.000 0.511 77 G N 0.637 109.394 108.800 -0.071 0.000 2.205 77 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.261 77 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.261 77 G C 0.854 175.704 174.900 -0.084 0.000 0.980 77 G CA 0.484 45.524 45.100 -0.101 0.000 0.632 77 G HN 2.011 nan 8.290 nan 0.000 0.533 78 c N 1.125 119.695 118.600 -0.050 0.000 2.465 78 c HA 0.373 4.941 4.570 -0.005 0.000 0.402 78 c C 1.940 176.025 174.090 -0.008 0.000 1.448 78 c CA 1.308 57.627 56.329 -0.015 0.000 1.589 78 c CB 0.041 42.562 42.510 0.019 0.000 2.535 78 c HN 0.638 nan 8.230 nan 0.000 0.600 79 Q N 3.052 122.850 119.800 -0.003 0.000 2.378 79 Q HA 0.299 4.636 4.340 -0.005 0.000 0.216 79 Q C 0.801 176.805 176.000 0.006 0.000 0.892 79 Q CA 0.633 56.435 55.803 -0.003 0.000 0.931 79 Q CB 0.700 29.433 28.738 -0.008 0.000 1.086 79 Q HN 0.995 nan 8.270 nan 0.000 0.528 80 G N -1.209 107.599 108.800 0.013 0.000 2.451 80 G HA2 0.479 4.436 3.960 -0.005 0.000 0.292 80 G HA3 0.479 4.436 3.960 -0.005 0.000 0.292 80 G C -0.655 174.255 174.900 0.017 0.000 1.427 80 G CA -0.130 44.978 45.100 0.013 0.000 0.792 80 G HN 0.252 nan 8.290 nan 0.000 0.498 81 G N -0.495 108.315 108.800 0.016 0.000 2.660 81 G HA2 0.125 4.082 3.960 -0.005 0.000 0.215 81 G HA3 0.125 4.082 3.960 -0.005 0.000 0.215 81 G C -2.358 172.570 174.900 0.048 0.000 1.345 81 G CA 0.054 45.170 45.100 0.026 0.000 0.877 81 G HN 1.110 nan 8.290 nan 0.000 0.549 82 P HA 0.323 nan 4.420 nan 0.000 0.232 82 P C 0.661 178.014 177.300 0.089 0.000 1.738 82 P CA -0.231 62.920 63.100 0.084 0.000 0.948 82 P CB -0.866 30.909 31.700 0.126 0.000 1.943 83 c N 1.190 119.830 118.600 0.068 0.000 2.641 83 c HA 0.032 4.599 4.570 -0.005 0.000 0.412 83 c C 2.400 176.524 174.090 0.057 0.000 1.312 83 c CA -0.145 56.222 56.329 0.064 0.000 1.838 83 c CB -0.422 42.118 42.510 0.050 0.000 2.682 83 c HN 0.471 nan 8.230 nan 0.000 0.627 84 R N 1.340 121.872 120.500 0.054 0.000 2.189 84 R HA 0.021 4.358 4.340 -0.005 0.000 0.218 84 R C 0.900 177.220 176.300 0.033 0.000 1.074 84 R CA 0.900 57.025 56.100 0.041 0.000 0.991 84 R CB -0.136 30.187 30.300 0.038 0.000 0.883 84 R HN 0.811 nan 8.270 nan 0.000 0.457 85 A N 1.791 124.635 122.820 0.040 0.000 2.363 85 A HA 0.127 4.444 4.320 -0.005 0.000 0.270 85 A C -0.623 177.003 177.584 0.072 0.000 1.121 85 A CA -0.678 51.387 52.037 0.048 0.000 0.800 85 A CB 0.379 19.408 19.000 0.048 0.000 1.052 85 A HN 0.035 nan 8.150 nan 0.000 0.493 86 D N 0.934 121.385 120.400 0.085 0.000 2.443 86 D HA 0.222 4.859 4.640 -0.005 0.000 0.239 86 D C -0.208 176.245 176.300 0.255 0.000 1.136 86 D CA 1.000 55.092 54.000 0.153 0.000 0.879 86 D CB 0.606 41.454 40.800 0.081 0.000 1.195 86 D HN 0.378 nan 8.370 nan 0.000 0.443 87 I N 2.263 123.011 120.570 0.296 0.000 2.339 87 I HA 0.151 4.318 4.170 -0.005 0.000 0.290 87 I C 0.773 177.021 176.117 0.219 0.000 0.994 87 I CA -0.643 60.783 61.300 0.209 0.000 1.191 87 I CB 1.110 39.184 38.000 0.124 0.000 1.343 87 I HN -0.090 nan 8.210 nan 0.000 0.458 88 K N 5.397 125.843 120.400 0.077 0.000 2.118 88 K HA 0.691 5.008 4.320 -0.005 0.000 0.264 88 K C -0.644 175.911 176.600 -0.074 0.000 1.000 88 K CA -0.449 55.769 56.287 -0.115 0.000 0.929 88 K CB 1.528 33.939 32.500 -0.148 0.000 1.021 88 K HN 0.824 nan 8.250 nan 0.000 0.463 89 c N -1.396 117.132 118.600 -0.121 0.000 3.306 89 c HA 0.860 5.427 4.570 -0.005 0.000 0.335 89 c C 0.450 174.496 174.090 -0.073 0.000 1.382 89 c CA -0.078 56.217 56.329 -0.058 0.000 1.254 89 c CB 0.395 42.905 42.510 -0.000 0.000 1.555 89 c HN 1.056 nan 8.230 nan 0.000 0.463 90 G N 1.443 110.215 108.800 -0.047 0.000 2.542 90 G HA2 0.016 3.974 3.960 -0.005 0.000 0.235 90 G HA3 0.016 3.974 3.960 -0.005 0.000 0.235 90 G C 0.872 175.739 174.900 -0.055 0.000 1.286 90 G CA 0.795 45.867 45.100 -0.047 0.000 0.904 90 G HN 2.573 nan 8.290 nan 0.000 0.577 91 S N -0.905 114.762 115.700 -0.056 0.000 2.442 91 S HA -0.104 4.363 4.470 -0.005 0.000 0.236 91 S C 1.990 176.557 174.600 -0.055 0.000 1.007 91 S CA 2.208 60.377 58.200 -0.052 0.000 0.965 91 S CB -0.112 63.057 63.200 -0.051 0.000 0.773 91 S HN 0.738 nan 8.310 nan 0.000 0.504 92 Q N 1.031 120.787 119.800 -0.073 0.000 2.435 92 Q HA 0.428 4.765 4.340 -0.005 0.000 0.207 92 Q C 1.232 177.182 176.000 -0.083 0.000 0.956 92 Q CA 1.009 56.763 55.803 -0.081 0.000 0.917 92 Q CB -0.031 28.636 28.738 -0.119 0.000 0.997 92 Q HN 0.738 nan 8.270 nan 0.000 0.497 93 A N -0.640 122.133 122.820 -0.078 0.000 2.705 93 A HA 0.575 4.892 4.320 -0.005 0.000 0.294 93 A C 0.840 178.397 177.584 -0.045 0.000 1.039 93 A CA 0.008 52.007 52.037 -0.064 0.000 1.005 93 A CB -0.396 18.558 19.000 -0.076 0.000 1.192 93 A HN 0.229 nan 8.150 nan 0.000 0.513 94 G N -0.939 107.837 108.800 -0.040 0.000 2.198 94 G HA2 0.110 4.067 3.960 -0.005 0.000 0.260 94 G HA3 0.110 4.067 3.960 -0.005 0.000 0.260 94 G C 1.534 176.414 174.900 -0.032 0.000 1.025 94 G CA 1.031 46.112 45.100 -0.032 0.000 0.769 94 G HN 2.290 nan 8.290 nan 0.000 0.507 95 G N -1.115 107.663 108.800 -0.037 0.000 2.175 95 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.244 95 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.244 95 G C 0.399 175.277 174.900 -0.037 0.000 0.982 95 G CA 1.135 46.213 45.100 -0.037 0.000 0.641 95 G HN 1.327 nan 8.290 nan 0.000 0.527 96 K N 0.750 121.129 120.400 -0.035 0.000 2.484 96 K HA 0.352 4.669 4.320 -0.005 0.000 0.280 96 K C 0.894 177.476 176.600 -0.030 0.000 1.013 96 K CA -0.208 56.060 56.287 -0.031 0.000 1.029 96 K CB 0.050 32.534 32.500 -0.028 0.000 0.902 96 K HN 0.315 nan 8.250 nan 0.000 0.481 97 L N 3.921 125.125 121.223 -0.032 0.000 2.418 97 L HA 0.165 4.502 4.340 -0.005 0.000 0.265 97 L C 0.100 176.962 176.870 -0.014 0.000 1.143 97 L CA -1.054 53.768 54.840 -0.031 0.000 0.809 97 L CB 1.115 43.143 42.059 -0.052 0.000 1.124 97 L HN 0.734 nan 8.230 nan 0.000 0.456 98 c N 2.744 121.344 118.600 0.000 0.000 2.593 98 c HA 0.285 4.852 4.570 -0.005 0.000 0.409 98 c C -1.499 172.593 174.090 0.005 0.000 1.304 98 c CA -1.089 55.248 56.329 0.013 0.000 2.007 98 c CB -0.163 42.365 42.510 0.031 0.000 2.614 98 c HN 0.529 nan 8.230 nan 0.000 0.585 99 P HA 0.102 nan 4.420 nan 0.000 0.272 99 P C -0.204 177.103 177.300 0.010 0.000 1.240 99 P CA 0.160 63.261 63.100 0.003 0.000 0.791 99 P CB 0.311 32.012 31.700 0.002 0.000 0.978 100 N N 0.998 119.706 118.700 0.012 0.000 2.721 100 N HA -0.213 4.524 4.740 -0.005 0.000 0.249 100 N C -0.139 175.392 175.510 0.035 0.000 1.072 100 N CA 0.771 53.834 53.050 0.021 0.000 0.710 100 N CB -1.793 36.702 38.487 0.014 0.000 0.993 100 N HN 0.583 nan 8.380 nan 0.000 0.547 101 N N -2.346 116.386 118.700 0.053 0.000 2.778 101 N HA -0.219 4.518 4.740 -0.005 0.000 0.249 101 N C -0.155 175.400 175.510 0.074 0.000 1.069 101 N CA 0.835 53.943 53.050 0.096 0.000 0.831 101 N CB -0.969 37.591 38.487 0.122 0.000 1.142 101 N HN 0.331 nan 8.380 nan 0.000 0.573 102 L N 0.907 122.154 121.223 0.040 0.000 2.483 102 L HA 0.006 4.343 4.340 -0.005 0.000 0.276 102 L C 0.918 177.822 176.870 0.056 0.000 1.213 102 L CA 0.331 55.184 54.840 0.021 0.000 0.843 102 L CB 0.364 42.413 42.059 -0.016 0.000 1.107 102 L HN 0.172 nan 8.230 nan 0.000 0.487 103 c N 1.937 120.580 118.600 0.071 0.000 2.585 103 c HA 0.173 4.740 4.570 -0.005 0.000 0.406 103 c C 0.623 174.828 174.090 0.193 0.000 1.312 103 c CA -1.176 55.237 56.329 0.140 0.000 1.924 103 c CB -0.166 42.463 42.510 0.197 0.000 2.578 103 c HN 0.827 nan 8.230 nan 0.000 0.580 104 c N 5.848 124.544 118.600 0.161 0.000 2.281 104 c HA 0.483 5.050 4.570 -0.005 0.000 0.336 104 c C 1.101 175.307 174.090 0.194 0.000 1.217 104 c CA -0.230 56.202 56.329 0.172 0.000 1.730 104 c CB -1.543 41.014 42.510 0.079 0.000 2.338 104 c HN 1.073 nan 8.230 nan 0.000 0.521 105 S N 4.337 120.227 115.700 0.317 0.000 2.617 105 S HA 0.068 4.535 4.470 -0.005 0.000 0.259 105 S C 1.208 175.828 174.600 0.034 0.000 1.301 105 S CA 0.125 58.464 58.200 0.232 0.000 0.984 105 S CB 0.531 63.938 63.200 0.344 0.000 0.954 105 S HN 0.923 nan 8.310 nan 0.000 0.572 106 Q N 0.223 119.880 119.800 -0.238 0.000 2.152 106 Q HA -0.147 4.190 4.340 -0.005 0.000 0.206 106 Q C 0.894 176.613 176.000 -0.468 0.000 0.985 106 Q CA 1.869 57.342 55.803 -0.549 0.000 0.863 106 Q CB -0.132 27.919 28.738 -1.146 0.000 0.904 106 Q HN 0.922 nan 8.270 nan 0.000 0.422 107 W N -0.292 121.036 121.300 0.046 0.000 3.256 107 W HA 0.277 4.934 4.660 -0.005 0.000 0.269 107 W C 0.845 177.364 176.519 -0.001 0.000 1.310 107 W CA 0.632 58.031 57.345 0.089 0.000 1.673 107 W CB 0.112 29.687 29.460 0.192 0.000 1.115 107 W HN 0.457 nan 8.180 nan 0.000 0.686 108 G N 1.174 110.024 108.800 0.084 0.000 2.248 108 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.263 108 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.263 108 G C -0.778 173.893 174.900 -0.382 0.000 1.082 108 G CA -0.415 44.599 45.100 -0.143 0.000 0.863 108 G HN 0.105 nan 8.290 nan 0.000 0.495 109 F N -0.929 119.171 119.950 0.250 0.000 2.563 109 F HA 0.600 5.124 4.527 -0.005 0.000 0.316 109 F C 0.864 176.886 175.800 0.369 0.000 1.076 109 F CA -1.137 57.040 58.000 0.294 0.000 0.921 109 F CB 1.560 40.773 39.000 0.355 0.000 1.209 109 F HN 0.179 nan 8.300 nan 0.000 0.462 110 c N 1.898 120.735 118.600 0.395 0.000 2.435 110 c HA 0.859 5.427 4.570 -0.005 0.000 0.375 110 c C 0.720 174.699 174.090 -0.185 0.000 1.281 110 c CA -0.334 56.090 56.329 0.158 0.000 1.963 110 c CB -0.274 42.279 42.510 0.072 0.000 2.490 110 c HN 1.002 nan 8.230 nan 0.000 0.557 111 G N 2.148 110.638 108.800 -0.516 0.000 2.548 111 G HA2 0.632 4.589 3.960 -0.005 0.000 0.301 111 G HA3 0.632 4.589 3.960 -0.005 0.000 0.301 111 G C -2.041 172.486 174.900 -0.621 0.000 1.349 111 G CA -0.532 43.812 45.100 -1.260 0.000 0.792 111 G HN 0.614 nan 8.290 nan 0.000 0.481 112 L N -0.180 120.758 121.223 -0.475 0.000 2.388 112 L HA 0.817 5.154 4.340 -0.005 0.000 0.264 112 L C 0.417 177.316 176.870 0.049 0.000 0.998 112 L CA -0.088 54.694 54.840 -0.097 0.000 0.817 112 L CB 2.297 44.322 42.059 -0.056 0.000 1.338 112 L HN 1.666 nan 8.230 nan 0.000 0.414 113 G N 0.298 109.187 108.800 0.149 0.000 2.406 113 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.680 113 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.680 113 G C 0.323 175.369 174.900 0.245 0.000 1.338 113 G CA -0.140 45.078 45.100 0.196 0.000 0.941 113 G HN 0.773 nan 8.290 nan 0.000 0.633 114 S N -0.558 115.242 115.700 0.167 0.000 2.419 114 S HA -0.094 4.373 4.470 -0.005 0.000 0.233 114 S C 1.725 176.410 174.600 0.142 0.000 1.016 114 S CA 2.127 60.406 58.200 0.133 0.000 0.974 114 S CB -0.179 63.074 63.200 0.088 0.000 0.786 114 S HN 0.723 nan 8.310 nan 0.000 0.492 115 E N 1.088 121.368 120.200 0.134 0.000 2.110 115 E HA 0.001 4.348 4.350 -0.005 0.000 0.193 115 E C 1.457 178.078 176.600 0.034 0.000 0.988 115 E CA 1.486 57.907 56.400 0.035 0.000 0.804 115 E CB -0.456 29.129 29.700 -0.192 0.000 0.745 115 E HN 0.713 nan 8.360 nan 0.000 0.458 116 F N -0.969 119.086 119.950 0.175 0.000 2.262 116 F HA -0.001 4.524 4.527 -0.004 0.000 0.292 116 F C 2.006 177.877 175.800 0.119 0.000 1.081 116 F CA 0.481 58.584 58.000 0.172 0.000 1.355 116 F CB -0.164 38.920 39.000 0.140 0.000 1.069 116 F HN 0.050 nan 8.300 nan 0.000 0.506 117 c N -0.312 118.459 118.600 0.285 0.000 2.634 117 c HA 0.381 4.948 4.570 -0.005 0.000 0.268 117 c C 1.870 176.026 174.090 0.110 0.000 1.322 117 c CA -0.035 56.397 56.329 0.171 0.000 1.737 117 c CB -1.490 41.103 42.510 0.139 0.000 1.976 117 c HN 0.413 nan 8.230 nan 0.000 0.547 118 G N 0.039 108.903 108.800 0.106 0.000 2.509 118 G HA2 0.455 4.412 3.960 -0.005 0.000 0.269 118 G HA3 0.455 4.412 3.960 -0.005 0.000 0.269 118 G C 0.247 175.170 174.900 0.038 0.000 1.416 118 G CA 0.241 45.382 45.100 0.068 0.000 1.052 118 G HN 0.487 nan 8.290 nan 0.000 0.542 119 G N -1.651 107.161 108.800 0.021 0.000 2.115 119 G HA2 0.450 4.407 3.960 -0.005 0.000 0.244 119 G HA3 0.450 4.407 3.960 -0.005 0.000 0.244 119 G C 1.271 176.128 174.900 -0.072 0.000 1.105 119 G CA 0.846 45.937 45.100 -0.015 0.000 0.893 119 G HN 2.032 nan 8.290 nan 0.000 0.443 120 G N 0.645 109.386 108.800 -0.098 0.000 2.213 120 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.236 120 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.236 120 G C 1.057 175.878 174.900 -0.131 0.000 0.991 120 G CA 0.475 45.468 45.100 -0.177 0.000 0.629 120 G HN 1.626 nan 8.290 nan 0.000 0.517 121 c N 1.570 120.141 118.600 -0.048 0.000 2.538 121 c HA 0.412 4.980 4.570 -0.005 0.000 0.408 121 c C 2.037 176.126 174.090 -0.001 0.000 1.421 121 c CA 1.247 57.582 56.329 0.010 0.000 1.642 121 c CB 0.097 42.641 42.510 0.057 0.000 2.553 121 c HN 0.634 nan 8.230 nan 0.000 0.604 122 Q N 2.619 122.423 119.800 0.008 0.000 2.373 122 Q HA 0.160 4.497 4.340 -0.005 0.000 0.210 122 Q C 0.706 176.711 176.000 0.010 0.000 0.913 122 Q CA 0.858 56.657 55.803 -0.007 0.000 0.911 122 Q CB 0.253 28.979 28.738 -0.021 0.000 1.040 122 Q HN 0.952 nan 8.270 nan 0.000 0.521 123 S N -2.233 113.488 115.700 0.036 0.000 2.643 123 S HA 0.611 5.078 4.470 -0.005 0.000 0.266 123 S C -0.006 174.642 174.600 0.080 0.000 1.130 123 S CA -0.554 57.667 58.200 0.035 0.000 0.817 123 S CB 1.053 64.245 63.200 -0.013 0.000 1.107 123 S HN 0.484 nan 8.310 nan 0.000 0.471 124 G N 0.836 109.695 108.800 0.098 0.000 2.593 124 G HA2 0.328 4.285 3.960 -0.005 0.000 0.237 124 G HA3 0.328 4.285 3.960 -0.005 0.000 0.237 124 G C 0.421 175.475 174.900 0.257 0.000 1.312 124 G CA -0.065 45.141 45.100 0.176 0.000 0.896 124 G HN 2.196 nan 8.290 nan 0.000 0.574 125 A N -0.460 122.457 122.820 0.162 0.000 2.958 125 A HA 0.478 4.795 4.320 -0.005 0.000 0.247 125 A C 1.166 178.783 177.584 0.055 0.000 1.679 125 A CA 0.903 52.982 52.037 0.070 0.000 1.345 125 A CB -1.356 17.660 19.000 0.027 0.000 1.013 125 A HN 1.542 nan 8.150 nan 0.000 0.641 126 c N 0.564 119.212 118.600 0.080 0.000 2.679 126 c HA 0.206 4.774 4.570 -0.005 0.000 0.417 126 c C 2.132 176.241 174.090 0.032 0.000 1.302 126 c CA 0.482 56.851 56.329 0.066 0.000 1.973 126 c CB 0.183 42.734 42.510 0.069 0.000 2.715 126 c HN 0.846 nan 8.230 nan 0.000 0.628 127 S N 0.125 115.848 115.700 0.038 0.000 2.548 127 S HA -0.080 4.388 4.470 -0.005 0.000 0.215 127 S C 1.353 175.967 174.600 0.023 0.000 0.976 127 S CA 0.706 58.921 58.200 0.025 0.000 0.908 127 S CB -0.600 62.620 63.200 0.034 0.000 0.781 127 S HN 0.935 nan 8.310 nan 0.000 0.519 128 T N -1.242 113.328 114.554 0.026 0.000 3.035 128 T HA 0.014 4.361 4.350 -0.005 0.000 0.268 128 T C 0.633 175.346 174.700 0.021 0.000 1.109 128 T CA 0.744 62.857 62.100 0.022 0.000 1.119 128 T CB -0.832 68.047 68.868 0.018 0.000 0.900 128 T HN 0.353 nan 8.240 nan 0.000 0.503 129 D N 1.192 121.604 120.400 0.021 0.000 2.708 129 D HA -0.147 4.490 4.640 -0.005 0.000 0.236 129 D C -0.578 175.740 176.300 0.030 0.000 1.146 129 D CA 0.421 54.436 54.000 0.024 0.000 0.662 129 D CB -1.671 39.145 40.800 0.027 0.000 1.059 129 D HN 0.605 nan 8.370 nan 0.000 0.428 130 K N 0.736 121.154 120.400 0.030 0.000 2.511 130 K HA 0.131 4.448 4.320 -0.005 0.000 0.280 130 K C -2.122 174.499 176.600 0.035 0.000 1.008 130 K CA -0.824 55.479 56.287 0.028 0.000 1.050 130 K CB 0.285 32.800 32.500 0.025 0.000 0.889 130 K HN 0.189 nan 8.250 nan 0.000 0.484 131 P HA -0.063 nan 4.420 nan 0.000 0.267 131 P C -0.510 176.812 177.300 0.036 0.000 1.200 131 P CA -0.372 62.748 63.100 0.034 0.000 0.772 131 P CB 0.397 32.111 31.700 0.025 0.000 0.855 132 c N 0.295 118.921 118.600 0.044 0.000 2.913 132 c HA 0.984 5.551 4.570 -0.005 0.000 0.322 132 c C 0.786 174.898 174.090 0.037 0.000 1.292 132 c CA 0.305 56.660 56.329 0.043 0.000 1.649 132 c CB 0.861 43.406 42.510 0.059 0.000 2.139 132 c HN 0.962 nan 8.230 nan 0.000 0.475 133 G N 1.239 110.058 108.800 0.032 0.000 2.553 133 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.242 133 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.242 133 G C 0.583 175.494 174.900 0.019 0.000 1.277 133 G CA 0.612 45.728 45.100 0.027 0.000 0.910 133 G HN 1.302 nan 8.290 nan 0.000 0.576 134 K N -0.182 120.228 120.400 0.016 0.000 2.063 134 K HA -0.116 4.201 4.320 -0.005 0.000 0.208 134 K C 1.466 178.072 176.600 0.010 0.000 1.048 134 K CA 2.164 58.458 56.287 0.011 0.000 0.928 134 K CB -0.254 32.251 32.500 0.009 0.000 0.713 134 K HN 0.409 nan 8.250 nan 0.000 0.442 135 D N -0.321 120.085 120.400 0.011 0.000 2.324 135 D HA 0.031 4.668 4.640 -0.005 0.000 0.235 135 D C -0.117 176.189 176.300 0.011 0.000 1.095 135 D CA 0.411 54.417 54.000 0.009 0.000 0.871 135 D CB 0.822 41.627 40.800 0.009 0.000 0.906 135 D HN 0.299 nan 8.370 nan 0.000 0.522 136 A N -0.447 122.380 122.820 0.013 0.000 2.674 136 A HA 0.557 4.874 4.320 -0.005 0.000 0.286 136 A C 1.354 178.944 177.584 0.010 0.000 0.980 136 A CA 0.004 52.049 52.037 0.013 0.000 1.028 136 A CB -0.075 18.936 19.000 0.017 0.000 1.199 136 A HN 0.066 nan 8.150 nan 0.000 0.499 137 G N -0.844 107.961 108.800 0.008 0.000 2.168 137 G HA2 0.091 4.048 3.960 -0.005 0.000 0.257 137 G HA3 0.091 4.048 3.960 -0.005 0.000 0.257 137 G C 1.555 176.459 174.900 0.007 0.000 0.997 137 G CA 0.965 46.069 45.100 0.006 0.000 0.708 137 G HN 2.310 nan 8.290 nan 0.000 0.520 138 G N -1.187 107.619 108.800 0.010 0.000 2.136 138 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.242 138 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.242 138 G C 0.362 175.270 174.900 0.012 0.000 0.989 138 G CA 1.193 46.299 45.100 0.011 0.000 0.682 138 G HN 1.288 nan 8.290 nan 0.000 0.522 139 R N 0.139 120.647 120.500 0.014 0.000 2.590 139 R HA 0.465 4.802 4.340 -0.005 0.000 0.274 139 R C 1.042 177.354 176.300 0.021 0.000 1.061 139 R CA 0.348 56.457 56.100 0.014 0.000 1.081 139 R CB 0.586 30.896 30.300 0.015 0.000 0.984 139 R HN 0.719 nan 8.270 nan 0.000 0.448 140 V N 1.791 121.716 119.914 0.017 0.000 2.966 140 V HA 0.460 4.577 4.120 -0.005 0.000 0.317 140 V C 0.080 176.191 176.094 0.028 0.000 1.070 140 V CA -1.072 61.242 62.300 0.023 0.000 1.008 140 V CB 1.382 33.213 31.823 0.013 0.000 1.070 140 V HN 0.833 nan 8.190 nan 0.000 0.457 141 c N 2.490 121.116 118.600 0.044 0.000 2.520 141 c HA 0.600 5.167 4.570 -0.005 0.000 0.376 141 c C 1.418 175.508 174.090 0.000 0.000 1.268 141 c CA 0.367 56.736 56.329 0.066 0.000 2.414 141 c CB 0.439 43.036 42.510 0.146 0.000 2.521 141 c HN 1.211 nan 8.230 nan 0.000 0.618 142 T N -0.255 114.288 114.554 -0.018 0.000 2.726 142 T HA 0.172 4.519 4.350 -0.005 0.000 0.294 142 T C 0.685 175.145 174.700 -0.399 0.000 1.013 142 T CA -0.105 61.914 62.100 -0.135 0.000 0.996 142 T CB 0.143 68.954 68.868 -0.095 0.000 1.016 142 T HN 0.827 nan 8.240 nan 0.000 0.529 143 N N 0.643 119.094 118.700 -0.415 0.000 2.713 143 N HA -0.286 4.451 4.740 -0.005 0.000 0.251 143 N C 0.385 175.607 175.510 -0.480 0.000 1.117 143 N CA 0.966 53.664 53.050 -0.587 0.000 0.770 143 N CB -1.278 36.505 38.487 -1.174 0.000 1.137 143 N HN 0.943 nan 8.380 nan 0.000 0.566 144 N N -1.044 117.494 118.700 -0.270 0.000 2.741 144 N HA -0.216 4.521 4.740 -0.005 0.000 0.251 144 N C -0.809 174.684 175.510 -0.027 0.000 1.112 144 N CA 0.985 53.965 53.050 -0.118 0.000 0.750 144 N CB -1.240 37.203 38.487 -0.074 0.000 1.119 144 N HN 0.398 nan 8.380 nan 0.000 0.561 145 Y N 0.020 120.306 120.300 -0.023 0.000 2.683 145 Y HA 0.021 4.567 4.550 -0.006 0.000 0.340 145 Y C 1.494 177.387 175.900 -0.011 0.000 1.245 145 Y CA -0.762 57.315 58.100 -0.037 0.000 1.485 145 Y CB 0.201 38.622 38.460 -0.065 0.000 1.328 145 Y HN 0.105 nan 8.280 nan 0.000 0.603 146 c N 2.547 121.255 118.600 0.180 0.000 2.593 146 c HA 0.208 4.775 4.570 -0.005 0.000 0.409 146 c C 0.703 174.895 174.090 0.170 0.000 1.304 146 c CA -1.230 55.188 56.329 0.148 0.000 2.007 146 c CB -0.397 42.210 42.510 0.161 0.000 2.614 146 c HN 0.903 nan 8.230 nan 0.000 0.585 147 c N 5.687 124.371 118.600 0.139 0.000 2.281 147 c HA 0.501 5.068 4.570 -0.005 0.000 0.336 147 c C 1.065 175.232 174.090 0.128 0.000 1.217 147 c CA -0.269 56.141 56.329 0.136 0.000 1.730 147 c CB -1.472 41.091 42.510 0.089 0.000 2.338 147 c HN 1.076 nan 8.230 nan 0.000 0.521 148 S N 5.625 121.421 115.700 0.161 0.000 2.596 148 S HA 0.251 4.718 4.470 -0.005 0.000 0.260 148 S C 0.257 174.864 174.600 0.012 0.000 1.336 148 S CA -0.391 57.839 58.200 0.050 0.000 0.993 148 S CB 0.504 63.651 63.200 -0.088 0.000 0.923 148 S HN 0.966 nan 8.310 nan 0.000 0.567 152 S N -0.500 115.264 115.700 0.108 0.000 2.541 152 S HA 0.567 5.034 4.470 -0.005 0.000 0.280 152 S C -0.172 174.573 174.600 0.241 0.000 1.112 152 S CA -0.499 57.797 58.200 0.161 0.000 0.925 152 S CB 1.843 65.169 63.200 0.209 0.000 1.067 152 S HN 0.400 nan 8.310 nan 0.000 0.479 153 c N 2.539 121.217 118.600 0.131 0.000 2.452 153 c HA 0.919 5.486 4.570 -0.005 0.000 0.379 153 c C 1.185 175.083 174.090 -0.320 0.000 1.275 153 c CA -0.017 56.333 56.329 0.034 0.000 2.056 153 c CB -0.225 42.320 42.510 0.059 0.000 2.506 153 c HN 1.100 nan 8.230 nan 0.000 0.560 154 G N 1.952 110.411 108.800 -0.568 0.000 2.428 154 G HA2 0.603 4.560 3.960 -0.005 0.000 0.305 154 G HA3 0.603 4.560 3.960 -0.005 0.000 0.305 154 G C -1.860 172.636 174.900 -0.673 0.000 1.260 154 G CA -0.484 43.917 45.100 -1.165 0.000 0.853 154 G HN 0.598 nan 8.290 nan 0.000 0.480 155 I N 0.460 120.670 120.570 -0.600 0.000 2.569 155 I HA 0.700 4.867 4.170 -0.005 0.000 0.290 155 I C 0.279 176.399 176.117 0.004 0.000 1.088 155 I CA -0.172 61.036 61.300 -0.153 0.000 1.047 155 I CB 2.075 40.015 38.000 -0.100 0.000 1.237 155 I HN 1.363 nan 8.210 nan 0.000 0.421 156 G N 5.971 114.863 108.800 0.155 0.000 2.353 156 G HA2 0.088 4.045 3.960 -0.005 0.000 0.308 156 G HA3 0.088 4.045 3.960 -0.005 0.000 0.308 156 G C -2.880 172.123 174.900 0.172 0.000 1.418 156 G CA -0.684 44.528 45.100 0.187 0.000 0.966 156 G HN 0.308 nan 8.290 nan 0.000 0.638 157 P HA -0.070 nan 4.420 nan 0.000 0.216 157 P C 1.938 179.239 177.300 0.002 0.000 1.150 157 P CA 2.074 65.198 63.100 0.040 0.000 0.843 157 P CB -0.096 31.614 31.700 0.017 0.000 0.787 158 G N -2.063 106.703 108.800 -0.057 0.000 2.484 158 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.218 158 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.218 158 G C 1.081 175.781 174.900 -0.333 0.000 1.130 158 G CA 0.418 45.378 45.100 -0.234 0.000 0.784 158 G HN 0.261 nan 8.290 nan 0.000 0.543 159 Y N -0.938 119.360 120.300 -0.004 0.000 2.422 159 Y HA 0.161 4.708 4.550 -0.005 0.000 0.291 159 Y C 2.694 178.601 175.900 0.011 0.000 1.144 159 Y CA 0.245 58.345 58.100 0.001 0.000 1.208 159 Y CB -0.125 38.331 38.460 -0.007 0.000 1.195 159 Y HN 0.148 nan 8.280 nan 0.000 0.535 160 c N -0.043 118.664 118.600 0.178 0.000 2.634 160 c HA 0.382 4.949 4.570 -0.005 0.000 0.268 160 c C 1.904 176.033 174.090 0.064 0.000 1.322 160 c CA 0.211 56.607 56.329 0.111 0.000 1.737 160 c CB -1.299 41.270 42.510 0.099 0.000 1.976 160 c HN 0.571 nan 8.230 nan 0.000 0.547 161 G N 0.282 109.109 108.800 0.046 0.000 2.666 161 G HA2 0.481 4.438 3.960 -0.005 0.000 0.207 161 G HA3 0.481 4.438 3.960 -0.005 0.000 0.207 161 G C 0.117 175.023 174.900 0.010 0.000 1.481 161 G CA 0.341 45.454 45.100 0.021 0.000 1.071 161 G HN 0.549 nan 8.290 nan 0.000 0.572 162 A N -1.503 121.316 122.820 -0.001 0.000 2.591 162 A HA 0.443 4.760 4.320 -0.005 0.000 0.244 162 A C 1.669 179.247 177.584 -0.010 0.000 1.031 162 A CA 1.564 53.598 52.037 -0.006 0.000 0.767 162 A CB -0.897 18.096 19.000 -0.011 0.000 0.942 162 A HN 2.556 nan 8.150 nan 0.000 0.514 163 G N 0.693 109.490 108.800 -0.004 0.000 2.179 163 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.260 163 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.260 163 G C 0.795 175.699 174.900 0.006 0.000 0.977 163 G CA 0.459 45.557 45.100 -0.004 0.000 0.641 163 G HN 1.966 nan 8.290 nan 0.000 0.533 164 c N 1.066 119.676 118.600 0.017 0.000 2.538 164 c HA 0.414 4.981 4.570 -0.005 0.000 0.408 164 c C 1.983 176.093 174.090 0.033 0.000 1.421 164 c CA 1.131 57.483 56.329 0.037 0.000 1.642 164 c CB 0.097 42.636 42.510 0.049 0.000 2.553 164 c HN 0.636 nan 8.230 nan 0.000 0.604 165 Q N 2.684 122.508 119.800 0.040 0.000 2.373 165 Q HA 0.167 4.504 4.340 -0.005 0.000 0.210 165 Q C 0.729 176.749 176.000 0.033 0.000 0.913 165 Q CA 0.820 56.643 55.803 0.032 0.000 0.911 165 Q CB 0.287 29.044 28.738 0.032 0.000 1.040 165 Q HN 0.955 nan 8.270 nan 0.000 0.521 166 S N -2.190 113.536 115.700 0.043 0.000 2.656 166 S HA 0.603 5.070 4.470 -0.005 0.000 0.265 166 S C -0.050 174.580 174.600 0.049 0.000 1.110 166 S CA -0.436 57.787 58.200 0.038 0.000 0.821 166 S CB 0.994 64.213 63.200 0.032 0.000 1.099 166 S HN 0.497 nan 8.310 nan 0.000 0.471 167 G N 0.283 109.105 108.800 0.037 0.000 2.584 167 G HA2 0.282 4.239 3.960 -0.005 0.000 0.229 167 G HA3 0.282 4.239 3.960 -0.005 0.000 0.229 167 G C 0.476 175.399 174.900 0.039 0.000 1.320 167 G CA 0.064 45.188 45.100 0.040 0.000 0.891 167 G HN 2.164 nan 8.290 nan 0.000 0.573 168 G N -0.335 108.493 108.800 0.047 0.000 3.284 168 G HA2 0.409 4.366 3.960 -0.005 0.000 0.251 168 G HA3 0.409 4.366 3.960 -0.005 0.000 0.251 168 G C 0.793 175.723 174.900 0.049 0.000 0.913 168 G CA 0.762 45.887 45.100 0.041 0.000 1.947 168 G HN 1.109 nan 8.290 nan 0.000 0.635 169 c N 1.149 119.776 118.600 0.046 0.000 2.679 169 c HA 0.093 4.660 4.570 -0.005 0.000 0.417 169 c C 0.939 175.050 174.090 0.035 0.000 1.302 169 c CA -1.038 55.319 56.329 0.046 0.000 1.973 169 c CB 0.290 42.823 42.510 0.038 0.000 2.715 169 c HN 0.597 nan 8.230 nan 0.000 0.628 170 D N 0.000 120.421 120.400 0.036 0.000 6.856 170 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 170 D CA 0.000 54.016 54.000 0.027 0.000 0.868 170 D CB 0.000 40.815 40.800 0.025 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683