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 2uvo_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 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 55.976 56.100 -0.207 0.000 0.921 2 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 3 c N -0.861 117.674 118.600 -0.108 0.000 2.325 3 c HA 0.944 5.537 4.570 0.037 0.000 0.370 3 c C 1.272 175.338 174.090 -0.040 0.000 1.217 3 c CA 0.643 56.941 56.329 -0.050 0.000 2.254 3 c CB 0.504 43.002 42.510 -0.021 0.000 2.282 3 c HN 1.192 nan 8.230 nan 0.000 0.564 4 G N 0.358 109.143 108.800 -0.024 0.000 2.539 4 G HA2 -0.280 3.702 3.960 0.037 0.000 0.256 4 G HA3 -0.280 3.702 3.960 0.037 0.000 0.256 4 G C 0.710 175.597 174.900 -0.022 0.000 1.233 4 G CA 0.754 45.842 45.100 -0.021 0.000 0.936 4 G HN 1.190 nan 8.290 nan 0.000 0.571 5 E N -0.145 120.043 120.200 -0.020 0.000 2.160 5 E HA -0.188 4.185 4.350 0.037 0.000 0.195 5 E C 2.379 178.970 176.600 -0.015 0.000 0.991 5 E CA 1.869 58.259 56.400 -0.016 0.000 0.810 5 E CB -0.113 29.579 29.700 -0.015 0.000 0.742 5 E HN 0.516 nan 8.360 nan 0.000 0.466 6 Q N -0.940 118.848 119.800 -0.021 0.000 2.472 6 Q HA 0.077 4.439 4.340 0.037 0.000 0.208 6 Q C 0.763 176.739 176.000 -0.039 0.000 0.958 6 Q CA 1.008 56.796 55.803 -0.025 0.000 0.932 6 Q CB 0.834 29.552 28.738 -0.033 0.000 1.007 6 Q HN 0.221 nan 8.270 nan 0.000 0.508 7 G N -1.236 107.541 108.800 -0.038 0.000 4.917 7 G HA2 0.295 4.278 3.960 0.037 0.000 0.244 7 G HA3 0.295 4.278 3.960 0.037 0.000 0.244 7 G C -0.449 174.438 174.900 -0.023 0.000 1.072 7 G CA -0.398 44.679 45.100 -0.037 0.000 0.850 7 G HN -0.025 nan 8.290 nan 0.000 0.559 8 S N 1.172 116.863 115.700 -0.015 0.000 3.641 8 S HA -0.223 4.269 4.470 0.037 0.000 0.346 8 S C 1.122 175.718 174.600 -0.008 0.000 1.074 8 S CA 0.782 58.977 58.200 -0.008 0.000 1.026 8 S CB -1.288 61.910 63.200 -0.004 0.000 0.908 8 S HN 0.949 nan 8.310 nan 0.000 0.479 9 N N -2.515 116.179 118.700 -0.011 0.000 2.741 9 N HA -0.190 4.572 4.740 0.037 0.000 0.250 9 N C -0.019 175.485 175.510 -0.009 0.000 1.115 9 N CA 1.393 54.437 53.050 -0.010 0.000 0.724 9 N CB -1.138 37.345 38.487 -0.006 0.000 1.090 9 N HN 0.580 nan 8.380 nan 0.000 0.558 10 M N 1.215 120.808 119.600 -0.012 0.000 2.250 10 M HA 0.072 4.574 4.480 0.037 0.000 0.325 10 M C 0.656 176.951 176.300 -0.009 0.000 1.084 10 M CA 1.003 56.296 55.300 -0.011 0.000 1.161 10 M CB 0.403 32.993 32.600 -0.017 0.000 1.481 10 M HN 0.040 nan 8.290 nan 0.000 0.449 11 E N 1.071 121.269 120.200 -0.003 0.000 2.244 11 E HA 0.414 4.786 4.350 0.037 0.000 0.266 11 E C -1.148 175.453 176.600 0.002 0.000 0.914 11 E CA -0.961 55.439 56.400 0.001 0.000 0.794 11 E CB 1.369 31.073 29.700 0.007 0.000 1.210 11 E HN 0.613 nan 8.360 nan 0.000 0.414 12 c N 2.899 121.501 118.600 0.004 0.000 2.534 12 c HA 0.366 4.958 4.570 0.037 0.000 0.385 12 c C -1.765 172.327 174.090 0.003 0.000 1.264 12 c CA -1.254 55.075 56.329 0.000 0.000 2.342 12 c CB -0.569 41.938 42.510 -0.005 0.000 2.564 12 c HN 0.598 nan 8.230 nan 0.000 0.603 13 P HA 0.113 nan 4.420 nan 0.000 0.272 13 P C -0.300 177.002 177.300 0.003 0.000 1.223 13 P CA 0.266 63.367 63.100 0.002 0.000 0.784 13 P CB 0.295 31.993 31.700 -0.004 0.000 0.923 14 N N 1.279 119.985 118.700 0.010 0.000 2.735 14 N HA -0.201 4.561 4.740 0.037 0.000 0.248 14 N C -0.119 175.406 175.510 0.024 0.000 1.083 14 N CA 0.803 53.860 53.050 0.011 0.000 0.703 14 N CB -1.867 36.619 38.487 -0.001 0.000 1.005 14 N HN 0.577 nan 8.380 nan 0.000 0.550 15 N N -1.739 116.986 118.700 0.043 0.000 2.713 15 N HA -0.218 4.544 4.740 0.037 0.000 0.251 15 N C 0.019 175.545 175.510 0.028 0.000 1.117 15 N CA 0.970 54.055 53.050 0.058 0.000 0.770 15 N CB -1.295 37.252 38.487 0.100 0.000 1.137 15 N HN 0.537 nan 8.380 nan 0.000 0.566 16 L N 0.605 121.829 121.223 0.002 0.000 2.506 16 L HA -0.007 4.355 4.340 0.037 0.000 0.281 16 L C 1.022 177.880 176.870 -0.020 0.000 1.228 16 L CA 0.149 54.970 54.840 -0.031 0.000 0.850 16 L CB 0.306 42.326 42.059 -0.064 0.000 1.110 16 L HN 0.138 nan 8.230 nan 0.000 0.496 17 c N 1.905 120.487 118.600 -0.031 0.000 2.452 17 c HA 0.204 4.796 4.570 0.037 0.000 0.379 17 c C 0.593 174.725 174.090 0.069 0.000 1.275 17 c CA -1.079 55.250 56.329 0.001 0.000 2.056 17 c CB 0.486 42.978 42.510 -0.031 0.000 2.506 17 c HN 0.831 nan 8.230 nan 0.000 0.560 18 c N 5.133 123.766 118.600 0.056 0.000 2.303 18 c HA 0.516 5.108 4.570 0.037 0.000 0.341 18 c C 1.066 175.205 174.090 0.082 0.000 1.244 18 c CA -0.228 56.154 56.329 0.088 0.000 1.765 18 c CB -1.365 41.164 42.510 0.032 0.000 2.379 18 c HN 1.079 nan 8.230 nan 0.000 0.530 19 S N 4.578 120.376 115.700 0.162 0.000 2.596 19 S HA 0.072 4.564 4.470 0.037 0.000 0.260 19 S C 1.221 175.774 174.600 -0.079 0.000 1.336 19 S CA 0.276 58.478 58.200 0.003 0.000 0.993 19 S CB 0.579 63.739 63.200 -0.066 0.000 0.923 19 S HN 0.911 nan 8.310 nan 0.000 0.567 20 Q N -0.054 119.590 119.800 -0.259 0.000 2.297 20 Q HA -0.184 4.178 4.340 0.037 0.000 0.208 20 Q C 0.671 176.456 176.000 -0.358 0.000 0.981 20 Q CA 1.731 57.310 55.803 -0.374 0.000 0.876 20 Q CB -0.722 27.671 28.738 -0.575 0.000 0.921 20 Q HN 0.894 nan 8.270 nan 0.000 0.446 21 Y N 0.180 120.512 120.300 0.054 0.000 2.457 21 Y HA 0.372 4.945 4.550 0.038 0.000 0.263 21 Y C 1.304 177.290 175.900 0.144 0.000 1.164 21 Y CA -0.037 58.142 58.100 0.132 0.000 1.274 21 Y CB 0.688 39.261 38.460 0.190 0.000 1.097 21 Y HN 0.272 nan 8.280 nan 0.000 0.523 22 G N -0.404 108.496 108.800 0.166 0.000 2.204 22 G HA2 -0.283 3.699 3.960 0.037 0.000 0.244 22 G HA3 -0.283 3.699 3.960 0.037 0.000 0.244 22 G C -0.631 174.171 174.900 -0.164 0.000 1.062 22 G CA -0.467 44.625 45.100 -0.013 0.000 0.798 22 G HN 0.357 nan 8.290 nan 0.000 0.496 23 Y N -1.247 119.144 120.300 0.151 0.000 2.468 23 Y HA 0.617 5.189 4.550 0.037 0.000 0.342 23 Y C 0.952 177.022 175.900 0.282 0.000 1.021 23 Y CA -1.033 57.193 58.100 0.210 0.000 1.079 23 Y CB 1.652 40.273 38.460 0.268 0.000 1.226 23 Y HN 0.253 nan 8.280 nan 0.000 0.460 24 c N 2.064 120.833 118.600 0.281 0.000 2.350 24 c HA 0.901 5.493 4.570 0.037 0.000 0.348 24 c C 0.788 174.707 174.090 -0.284 0.000 1.260 24 c CA -0.055 56.310 56.329 0.061 0.000 1.966 24 c CB -0.207 42.305 42.510 0.003 0.000 2.380 24 c HN 1.037 nan 8.230 nan 0.000 0.535 25 G N 3.285 111.721 108.800 -0.608 0.000 2.428 25 G HA2 0.597 4.579 3.960 0.037 0.000 0.305 25 G HA3 0.597 4.579 3.960 0.037 0.000 0.305 25 G C -1.923 172.591 174.900 -0.642 0.000 1.260 25 G CA -0.365 44.056 45.100 -1.132 0.000 0.853 25 G HN 0.440 nan 8.290 nan 0.000 0.480 26 M N -0.061 119.242 119.600 -0.494 0.000 2.531 26 M HA 0.722 5.225 4.480 0.037 0.000 0.286 26 M C 0.296 176.628 176.300 0.053 0.000 1.232 26 M CA 0.375 55.606 55.300 -0.115 0.000 0.877 26 M CB 1.154 33.721 32.600 -0.055 0.000 1.726 26 M HN 2.401 nan 8.290 nan 0.000 0.463 27 G N 0.757 109.609 108.800 0.087 0.000 2.525 27 G HA2 0.048 4.030 3.960 0.037 0.000 0.685 27 G HA3 0.048 4.030 3.960 0.037 0.000 0.685 27 G C 0.394 175.226 174.900 -0.113 0.000 1.290 27 G CA -0.073 45.119 45.100 0.153 0.000 0.915 27 G HN 1.056 nan 8.290 nan 0.000 0.548 28 G N -0.731 108.068 108.800 -0.002 0.000 2.469 28 G HA2 -0.112 3.870 3.960 0.037 0.000 0.220 28 G HA3 -0.112 3.870 3.960 0.037 0.000 0.220 28 G C 1.192 175.959 174.900 -0.221 0.000 1.136 28 G CA 1.937 46.924 45.100 -0.188 0.000 0.759 28 G HN 0.743 nan 8.290 nan 0.000 0.562 29 D N -0.921 119.408 120.400 -0.118 0.000 2.310 29 D HA -0.000 4.662 4.640 0.037 0.000 0.212 29 D C 1.507 177.534 176.300 -0.456 0.000 0.965 29 D CA 0.759 54.604 54.000 -0.259 0.000 0.879 29 D CB 0.036 40.653 40.800 -0.305 0.000 0.921 29 D HN 0.532 nan 8.370 nan 0.000 0.510 30 Y N -1.250 118.932 120.300 -0.196 0.000 2.673 30 Y HA 0.115 4.687 4.550 0.036 0.000 0.278 30 Y C 2.302 178.017 175.900 -0.309 0.000 1.127 30 Y CA 0.043 58.033 58.100 -0.183 0.000 1.261 30 Y CB -0.034 38.354 38.460 -0.120 0.000 1.412 30 Y HN -0.058 nan 8.280 nan 0.000 0.496 31 c N 0.228 118.591 118.600 -0.396 0.000 2.563 31 c HA 0.362 4.954 4.570 0.037 0.000 0.268 31 c C 1.910 175.472 174.090 -0.880 0.000 1.365 31 c CA 0.325 56.226 56.329 -0.714 0.000 1.754 31 c CB -1.350 40.491 42.510 -1.114 0.000 1.932 31 c HN 0.576 nan 8.230 nan 0.000 0.536 32 G N 0.108 108.419 108.800 -0.815 0.000 2.624 32 G HA2 0.213 4.195 3.960 0.037 0.000 0.217 32 G HA3 0.213 4.195 3.960 0.037 0.000 0.217 32 G C -0.222 174.586 174.900 -0.154 0.000 1.506 32 G CA -0.444 44.421 45.100 -0.393 0.000 1.072 32 G HN 0.424 nan 8.290 nan 0.000 0.568 33 K N 0.156 120.523 120.400 -0.055 0.000 2.511 33 K HA 0.253 4.595 4.320 0.037 0.000 0.277 33 K C 1.163 177.697 176.600 -0.110 0.000 1.025 33 K CA 1.263 57.521 56.287 -0.049 0.000 1.112 33 K CB -0.369 32.117 32.500 -0.023 0.000 0.859 33 K HN 1.203 nan 8.250 nan 0.000 0.485 34 G N 2.773 111.513 108.800 -0.100 0.000 2.175 34 G HA2 -0.310 3.672 3.960 0.037 0.000 0.244 34 G HA3 -0.310 3.672 3.960 0.037 0.000 0.244 34 G C 0.353 175.173 174.900 -0.133 0.000 0.982 34 G CA -0.057 44.960 45.100 -0.139 0.000 0.641 34 G HN 0.834 nan 8.290 nan 0.000 0.527 35 c N 1.087 119.617 118.600 -0.117 0.000 2.538 35 c HA 0.435 5.027 4.570 0.037 0.000 0.408 35 c C 1.988 176.040 174.090 -0.063 0.000 1.421 35 c CA 1.207 57.477 56.329 -0.097 0.000 1.642 35 c CB 0.244 42.685 42.510 -0.115 0.000 2.553 35 c HN 0.638 nan 8.230 nan 0.000 0.604 36 Q N 2.477 122.248 119.800 -0.047 0.000 2.390 36 Q HA 0.158 4.521 4.340 0.037 0.000 0.216 36 Q C 0.212 176.198 176.000 -0.023 0.000 0.916 36 Q CA 0.717 56.499 55.803 -0.035 0.000 0.911 36 Q CB 0.228 28.947 28.738 -0.032 0.000 1.035 36 Q HN 0.966 nan 8.270 nan 0.000 0.541 37 N N -1.751 116.938 118.700 -0.018 0.000 3.179 37 N HA 0.484 5.246 4.740 0.037 0.000 0.250 37 N C -0.070 175.434 175.510 -0.010 0.000 1.507 37 N CA 0.052 53.094 53.050 -0.014 0.000 0.883 37 N CB 0.606 39.087 38.487 -0.011 0.000 1.435 37 N HN 0.103 nan 8.380 nan 0.000 0.532 38 G N -0.522 108.275 108.800 -0.006 0.000 2.542 38 G HA2 0.248 4.230 3.960 0.037 0.000 0.235 38 G HA3 0.248 4.230 3.960 0.037 0.000 0.235 38 G C -0.032 174.870 174.900 0.003 0.000 1.286 38 G CA 0.426 45.529 45.100 0.005 0.000 0.904 38 G HN 1.661 nan 8.290 nan 0.000 0.577 39 A N -0.475 122.358 122.820 0.020 0.000 3.029 39 A HA 0.478 4.820 4.320 0.037 0.000 0.251 39 A C 1.102 178.717 177.584 0.053 0.000 1.749 39 A CA 0.854 52.921 52.037 0.050 0.000 1.386 39 A CB -1.309 17.746 19.000 0.092 0.000 1.043 39 A HN 1.543 nan 8.150 nan 0.000 0.638 40 c N 0.393 119.003 118.600 0.017 0.000 2.642 40 c HA -0.018 4.574 4.570 0.037 0.000 0.420 40 c C 1.450 175.636 174.090 0.159 0.000 1.349 40 c CA -0.351 55.979 56.329 0.002 0.000 1.821 40 c CB -0.894 41.616 42.510 -0.000 0.000 2.637 40 c HN 0.839 nan 8.230 nan 0.000 0.605 41 W N 1.454 122.766 121.300 0.020 0.000 2.374 41 W HA -0.009 4.672 4.660 0.035 0.000 0.288 41 W C 1.269 177.798 176.519 0.017 0.000 1.218 41 W CA 0.776 58.130 57.345 0.017 0.000 1.245 41 W CB -1.258 28.214 29.460 0.020 0.000 1.126 41 W HN 0.501 nan 8.180 nan 0.000 0.545 42 T N 1.587 116.285 114.554 0.240 0.000 2.762 42 T HA 0.286 4.658 4.350 0.037 0.000 0.303 42 T C 0.261 175.044 174.700 0.137 0.000 0.977 42 T CA -0.253 61.943 62.100 0.160 0.000 0.961 42 T CB 0.925 69.871 68.868 0.130 0.000 0.944 42 T HN -0.270 nan 8.240 nan 0.000 0.481 43 S N 4.300 120.091 115.700 0.152 0.000 2.560 43 S HA 0.129 4.622 4.470 0.037 0.000 0.284 43 S C 0.788 175.490 174.600 0.170 0.000 1.327 43 S CA -0.623 57.667 58.200 0.150 0.000 1.055 43 S CB 0.378 63.693 63.200 0.192 0.000 0.868 43 S HN 0.423 nan 8.310 nan 0.000 0.506 44 K N 2.412 122.867 120.400 0.092 0.000 2.319 44 K HA 0.230 4.572 4.320 0.037 0.000 0.265 44 K C 0.383 177.006 176.600 0.039 0.000 1.000 44 K CA -0.249 56.069 56.287 0.052 0.000 0.943 44 K CB 0.302 32.807 32.500 0.008 0.000 0.950 44 K HN 0.452 nan 8.250 nan 0.000 0.485 45 R N 0.363 120.841 120.500 -0.035 0.000 2.532 45 R HA 0.445 4.808 4.340 0.037 0.000 0.272 45 R C 0.323 176.569 176.300 -0.091 0.000 1.032 45 R CA -0.468 55.547 56.100 -0.141 0.000 1.089 45 R CB 0.407 30.597 30.300 -0.184 0.000 1.098 45 R HN 0.979 nan 8.270 nan 0.000 0.526 46 c N -3.003 115.533 118.600 -0.107 0.000 3.295 46 c HA 0.840 5.432 4.570 0.037 0.000 0.341 46 c C 0.615 174.668 174.090 -0.061 0.000 1.418 46 c CA -0.071 56.222 56.329 -0.061 0.000 1.240 46 c CB 0.951 43.442 42.510 -0.032 0.000 1.562 46 c HN 1.101 nan 8.230 nan 0.000 0.457 47 G N 1.471 110.247 108.800 -0.040 0.000 2.562 47 G HA2 -0.033 3.950 3.960 0.037 0.000 0.250 47 G HA3 -0.033 3.950 3.960 0.037 0.000 0.250 47 G C 0.960 175.837 174.900 -0.038 0.000 1.269 47 G CA 1.066 46.145 45.100 -0.035 0.000 0.919 47 G HN 2.599 nan 8.290 nan 0.000 0.574 48 S N -1.039 114.640 115.700 -0.034 0.000 2.399 48 S HA -0.147 4.345 4.470 0.037 0.000 0.231 48 S C 2.020 176.600 174.600 -0.033 0.000 1.022 48 S CA 2.282 60.465 58.200 -0.029 0.000 0.983 48 S CB -0.204 62.982 63.200 -0.023 0.000 0.803 48 S HN 0.758 nan 8.310 nan 0.000 0.480 49 Q N 1.166 120.938 119.800 -0.046 0.000 2.488 49 Q HA 0.415 4.777 4.340 0.037 0.000 0.211 49 Q C 1.131 177.091 176.000 -0.067 0.000 0.967 49 Q CA 1.036 56.805 55.803 -0.057 0.000 0.926 49 Q CB -0.084 28.602 28.738 -0.086 0.000 0.992 49 Q HN 0.759 nan 8.270 nan 0.000 0.506 50 A N -0.852 121.931 122.820 -0.062 0.000 2.806 50 A HA 0.572 4.914 4.320 0.037 0.000 0.266 50 A C 0.784 178.345 177.584 -0.038 0.000 0.926 50 A CA -0.037 51.967 52.037 -0.056 0.000 1.068 50 A CB -0.381 18.576 19.000 -0.071 0.000 1.189 50 A HN 0.216 nan 8.150 nan 0.000 0.481 51 G N -0.733 108.049 108.800 -0.031 0.000 2.225 51 G HA2 0.111 4.093 3.960 0.037 0.000 0.267 51 G HA3 0.111 4.093 3.960 0.037 0.000 0.267 51 G C 1.577 176.464 174.900 -0.022 0.000 1.024 51 G CA 1.071 46.157 45.100 -0.023 0.000 0.784 51 G HN 2.329 nan 8.290 nan 0.000 0.507 52 G N -1.879 106.906 108.800 -0.025 0.000 2.159 52 G HA2 0.173 4.155 3.960 0.037 0.000 0.256 52 G HA3 0.173 4.155 3.960 0.037 0.000 0.256 52 G C 0.905 175.792 174.900 -0.021 0.000 0.977 52 G CA 1.088 46.175 45.100 -0.022 0.000 0.652 52 G HN 2.335 nan 8.290 nan 0.000 0.531 53 A N 0.588 123.393 122.820 -0.025 0.000 2.531 53 A HA 0.577 4.919 4.320 0.037 0.000 0.236 53 A C 1.057 178.627 177.584 -0.023 0.000 1.062 53 A CA 1.446 53.469 52.037 -0.024 0.000 0.760 53 A CB 0.097 19.081 19.000 -0.028 0.000 0.995 53 A HN 1.819 nan 8.150 nan 0.000 0.501 54 T N -0.339 114.204 114.554 -0.019 0.000 2.928 54 T HA 0.482 4.854 4.350 0.037 0.000 0.284 54 T C 0.079 174.766 174.700 -0.021 0.000 1.008 54 T CA -0.801 61.289 62.100 -0.017 0.000 1.057 54 T CB 0.738 69.600 68.868 -0.011 0.000 1.018 54 T HN 0.629 nan 8.240 nan 0.000 0.493 55 c N 3.340 121.924 118.600 -0.027 0.000 2.601 55 c HA 0.561 5.154 4.570 0.037 0.000 0.409 55 c C 1.769 175.836 174.090 -0.037 0.000 1.293 55 c CA -0.573 55.731 56.329 -0.041 0.000 2.101 55 c CB -0.239 42.229 42.510 -0.070 0.000 2.639 55 c HN 1.114 nan 8.230 nan 0.000 0.592 56 T N 0.146 114.677 114.554 -0.038 0.000 2.754 56 T HA 0.273 4.646 4.350 0.037 0.000 0.286 56 T C 0.384 175.067 174.700 -0.028 0.000 0.997 56 T CA -0.238 61.847 62.100 -0.025 0.000 0.982 56 T CB 0.087 68.944 68.868 -0.019 0.000 1.027 56 T HN 0.792 nan 8.240 nan 0.000 0.529 57 N N 0.323 119.023 118.700 0.001 0.000 2.741 57 N HA -0.224 4.538 4.740 0.037 0.000 0.250 57 N C -0.019 175.537 175.510 0.075 0.000 1.115 57 N CA 0.871 53.941 53.050 0.033 0.000 0.724 57 N CB -2.274 36.233 38.487 0.033 0.000 1.090 57 N HN 0.901 nan 8.380 nan 0.000 0.558 58 N N -1.381 117.351 118.700 0.052 0.000 2.708 58 N HA -0.278 4.484 4.740 0.037 0.000 0.249 58 N C -0.753 174.814 175.510 0.095 0.000 1.097 58 N CA 0.984 54.088 53.050 0.090 0.000 0.710 58 N CB -0.452 38.113 38.487 0.130 0.000 1.032 58 N HN 0.598 nan 8.380 nan 0.000 0.551 59 Q N -0.186 119.532 119.800 -0.138 0.000 2.417 59 Q HA 0.326 4.688 4.340 0.037 0.000 0.241 59 Q C -0.060 175.778 176.000 -0.270 0.000 1.008 59 Q CA -0.211 55.257 55.803 -0.560 0.000 0.901 59 Q CB 0.995 29.365 28.738 -0.613 0.000 1.259 59 Q HN 0.271 nan 8.270 nan 0.000 0.489 60 c N 0.983 119.406 118.600 -0.295 0.000 2.452 60 c HA 0.218 4.810 4.570 0.037 0.000 0.379 60 c C 0.530 174.634 174.090 0.024 0.000 1.275 60 c CA -1.034 55.280 56.329 -0.026 0.000 2.056 60 c CB 0.029 42.607 42.510 0.113 0.000 2.506 60 c HN 0.788 nan 8.230 nan 0.000 0.560 61 c N 5.315 123.944 118.600 0.049 0.000 2.281 61 c HA 0.503 5.095 4.570 0.037 0.000 0.336 61 c C 1.074 175.217 174.090 0.088 0.000 1.217 61 c CA -0.242 56.130 56.329 0.072 0.000 1.730 61 c CB -1.485 41.038 42.510 0.021 0.000 2.338 61 c HN 1.076 nan 8.230 nan 0.000 0.521 62 S N 4.585 120.377 115.700 0.154 0.000 2.596 62 S HA 0.075 4.568 4.470 0.037 0.000 0.260 62 S C 1.230 175.782 174.600 -0.079 0.000 1.336 62 S CA 0.240 58.450 58.200 0.018 0.000 0.993 62 S CB 0.590 63.748 63.200 -0.070 0.000 0.923 62 S HN 0.903 nan 8.310 nan 0.000 0.567 63 Q N -0.109 119.537 119.800 -0.257 0.000 2.291 63 Q HA -0.161 4.201 4.340 0.037 0.000 0.206 63 Q C 0.591 176.367 176.000 -0.373 0.000 0.976 63 Q CA 1.591 57.172 55.803 -0.370 0.000 0.875 63 Q CB -0.662 27.745 28.738 -0.552 0.000 0.927 63 Q HN 0.889 nan 8.270 nan 0.000 0.450 64 Y N 0.301 120.621 120.300 0.033 0.000 2.457 64 Y HA 0.363 4.947 4.550 0.057 0.000 0.263 64 Y C 1.340 177.255 175.900 0.024 0.000 1.164 64 Y CA -0.056 58.096 58.100 0.087 0.000 1.274 64 Y CB 0.595 39.169 38.460 0.190 0.000 1.097 64 Y HN 0.271 nan 8.280 nan 0.000 0.523 65 G N -0.247 108.591 108.800 0.065 0.000 2.212 65 G HA2 -0.299 3.683 3.960 0.037 0.000 0.255 65 G HA3 -0.299 3.683 3.960 0.037 0.000 0.255 65 G C -0.670 174.075 174.900 -0.259 0.000 1.062 65 G CA -0.357 44.684 45.100 -0.098 0.000 0.815 65 G HN 0.353 nan 8.290 nan 0.000 0.497 66 Y N -1.154 119.235 120.300 0.148 0.000 2.446 66 Y HA 0.578 5.148 4.550 0.033 0.000 0.345 66 Y C 1.014 177.068 175.900 0.256 0.000 0.984 66 Y CA -1.094 57.127 58.100 0.202 0.000 1.058 66 Y CB 1.508 40.138 38.460 0.283 0.000 1.220 66 Y HN 0.267 nan 8.280 nan 0.000 0.455 67 c N 2.453 121.204 118.600 0.251 0.000 2.435 67 c HA 0.854 5.446 4.570 0.037 0.000 0.375 67 c C 0.899 174.858 174.090 -0.219 0.000 1.281 67 c CA 0.006 56.355 56.329 0.034 0.000 1.963 67 c CB -0.518 41.959 42.510 -0.053 0.000 2.490 67 c HN 1.046 nan 8.230 nan 0.000 0.557 68 G N 1.578 110.072 108.800 -0.510 0.000 2.428 68 G HA2 0.654 4.636 3.960 0.037 0.000 0.305 68 G HA3 0.654 4.636 3.960 0.037 0.000 0.305 68 G C -1.883 172.506 174.900 -0.851 0.000 1.260 68 G CA -0.292 44.192 45.100 -1.026 0.000 0.853 68 G HN 0.375 nan 8.290 nan 0.000 0.480 69 F N -0.282 119.430 119.950 -0.396 0.000 2.629 69 F HA 0.843 5.387 4.527 0.028 0.000 0.316 69 F C 0.689 176.526 175.800 0.063 0.000 1.081 69 F CA 0.145 58.104 58.000 -0.069 0.000 0.954 69 F CB 2.145 41.116 39.000 -0.049 0.000 1.337 69 F HN 1.658 nan 8.300 nan 0.000 0.474 70 G N 0.224 109.244 108.800 0.366 0.000 2.555 70 G HA2 0.371 4.353 3.960 0.037 0.000 0.686 70 G HA3 0.371 4.353 3.960 0.037 0.000 0.686 70 G C 0.358 175.414 174.900 0.260 0.000 1.275 70 G CA -0.194 45.068 45.100 0.269 0.000 0.871 70 G HN 1.247 nan 8.290 nan 0.000 0.603 71 A N -0.345 122.576 122.820 0.168 0.000 1.948 71 A HA -0.015 4.327 4.320 0.037 0.000 0.220 71 A C 2.060 179.701 177.584 0.096 0.000 1.177 71 A CA 2.636 54.741 52.037 0.114 0.000 0.636 71 A CB -0.522 18.522 19.000 0.074 0.000 0.815 71 A HN 0.984 nan 8.150 nan 0.000 0.449 72 E N -1.567 118.690 120.200 0.095 0.000 2.204 72 E HA -0.148 4.224 4.350 0.037 0.000 0.195 72 E C 1.418 177.887 176.600 -0.217 0.000 0.990 72 E CA 1.501 57.863 56.400 -0.063 0.000 0.821 72 E CB -0.287 29.336 29.700 -0.129 0.000 0.750 72 E HN 0.870 nan 8.360 nan 0.000 0.477 73 Y N -2.200 118.147 120.300 0.080 0.000 2.464 73 Y HA 0.075 4.644 4.550 0.031 0.000 0.288 73 Y C 1.981 177.913 175.900 0.052 0.000 1.133 73 Y CA 0.300 58.439 58.100 0.065 0.000 1.223 73 Y CB 0.151 38.645 38.460 0.056 0.000 1.187 73 Y HN 0.040 nan 8.280 nan 0.000 0.539 74 c N -0.161 118.578 118.600 0.231 0.000 2.673 74 c HA 0.367 4.959 4.570 0.037 0.000 0.264 74 c C 1.965 176.112 174.090 0.094 0.000 1.304 74 c CA 0.192 56.619 56.329 0.163 0.000 1.727 74 c CB -1.284 41.345 42.510 0.198 0.000 1.932 74 c HN 0.575 nan 8.230 nan 0.000 0.563 75 G N 0.510 109.353 108.800 0.071 0.000 2.735 75 G HA2 0.464 4.446 3.960 0.037 0.000 0.192 75 G HA3 0.464 4.446 3.960 0.037 0.000 0.192 75 G C 0.213 175.117 174.900 0.006 0.000 1.547 75 G CA 0.394 45.517 45.100 0.037 0.000 1.080 75 G HN 0.552 nan 8.290 nan 0.000 0.569 76 A N -1.461 121.353 122.820 -0.010 0.000 2.567 76 A HA 0.464 4.806 4.320 0.037 0.000 0.240 76 A C 1.603 179.146 177.584 -0.067 0.000 1.053 76 A CA 1.427 53.446 52.037 -0.029 0.000 0.755 76 A CB -0.772 18.212 19.000 -0.028 0.000 0.978 76 A HN 2.494 nan 8.150 nan 0.000 0.507 77 G N 0.634 109.396 108.800 -0.063 0.000 2.179 77 G HA2 -0.262 3.720 3.960 0.037 0.000 0.260 77 G HA3 -0.262 3.720 3.960 0.037 0.000 0.260 77 G C 0.788 175.636 174.900 -0.086 0.000 0.977 77 G CA 0.438 45.480 45.100 -0.097 0.000 0.641 77 G HN 1.983 nan 8.290 nan 0.000 0.533 78 c N 1.013 119.585 118.600 -0.046 0.000 2.538 78 c HA 0.407 4.999 4.570 0.037 0.000 0.408 78 c C 1.893 175.977 174.090 -0.010 0.000 1.421 78 c CA 1.132 57.453 56.329 -0.013 0.000 1.642 78 c CB 0.036 42.562 42.510 0.027 0.000 2.553 78 c HN 0.628 nan 8.230 nan 0.000 0.604 79 Q N 3.239 123.034 119.800 -0.009 0.000 2.352 79 Q HA 0.307 4.669 4.340 0.037 0.000 0.212 79 Q C 0.773 176.774 176.000 0.002 0.000 0.888 79 Q CA 0.576 56.373 55.803 -0.010 0.000 0.934 79 Q CB 0.688 29.414 28.738 -0.021 0.000 1.093 79 Q HN 0.998 nan 8.270 nan 0.000 0.523 80 G N -1.139 107.669 108.800 0.013 0.000 2.466 80 G HA2 0.461 4.443 3.960 0.037 0.000 0.291 80 G HA3 0.461 4.443 3.960 0.037 0.000 0.291 80 G C -0.579 174.336 174.900 0.024 0.000 1.460 80 G CA -0.153 44.956 45.100 0.014 0.000 0.791 80 G HN 0.247 nan 8.290 nan 0.000 0.505 81 G N -0.338 108.476 108.800 0.024 0.000 2.681 81 G HA2 0.101 4.083 3.960 0.037 0.000 0.220 81 G HA3 0.101 4.083 3.960 0.037 0.000 0.220 81 G C -2.286 172.649 174.900 0.060 0.000 1.353 81 G CA 0.068 45.192 45.100 0.040 0.000 0.872 81 G HN 1.151 nan 8.290 nan 0.000 0.557 82 P HA 0.349 nan 4.420 nan 0.000 0.230 82 P C 0.566 177.926 177.300 0.099 0.000 1.791 82 P CA -0.261 62.894 63.100 0.090 0.000 1.020 82 P CB -0.775 30.998 31.700 0.121 0.000 1.977 83 c N 1.513 120.159 118.600 0.076 0.000 2.703 83 c HA 0.118 4.710 4.570 0.037 0.000 0.411 83 c C 2.416 176.544 174.090 0.063 0.000 1.290 83 c CA -0.356 56.017 56.329 0.074 0.000 2.054 83 c CB -0.221 42.323 42.510 0.056 0.000 2.732 83 c HN 0.481 nan 8.230 nan 0.000 0.650 84 R N 1.152 121.688 120.500 0.061 0.000 2.148 84 R HA 0.003 4.365 4.340 0.037 0.000 0.227 84 R C 0.954 177.277 176.300 0.040 0.000 1.103 84 R CA 0.972 57.100 56.100 0.047 0.000 0.983 84 R CB -0.234 30.092 30.300 0.044 0.000 0.874 84 R HN 0.816 nan 8.270 nan 0.000 0.451 85 A N 1.832 124.680 122.820 0.045 0.000 2.425 85 A HA 0.081 4.423 4.320 0.037 0.000 0.249 85 A C -0.531 177.099 177.584 0.076 0.000 1.084 85 A CA -0.567 51.502 52.037 0.053 0.000 0.781 85 A CB 0.299 19.331 19.000 0.053 0.000 1.019 85 A HN 0.042 nan 8.150 nan 0.000 0.490 86 D N 0.631 121.088 120.400 0.095 0.000 2.443 86 D HA 0.272 4.934 4.640 0.037 0.000 0.239 86 D C -0.218 176.238 176.300 0.261 0.000 1.136 86 D CA 0.962 55.068 54.000 0.177 0.000 0.879 86 D CB 0.577 41.465 40.800 0.147 0.000 1.195 86 D HN 0.371 nan 8.370 nan 0.000 0.443 87 I N 2.622 123.377 120.570 0.308 0.000 2.389 87 I HA 0.128 4.320 4.170 0.037 0.000 0.288 87 I C 0.501 176.730 176.117 0.187 0.000 0.999 87 I CA -0.910 60.509 61.300 0.199 0.000 1.129 87 I CB 1.183 39.254 38.000 0.118 0.000 1.288 87 I HN -0.130 nan 8.210 nan 0.000 0.444 88 K N 5.050 125.475 120.400 0.042 0.000 2.154 88 K HA 0.633 4.975 4.320 0.037 0.000 0.264 88 K C -0.443 176.107 176.600 -0.083 0.000 1.008 88 K CA -0.277 55.920 56.287 -0.150 0.000 0.937 88 K CB 1.807 34.203 32.500 -0.172 0.000 1.002 88 K HN 0.874 nan 8.250 nan 0.000 0.469 89 c N -2.280 116.250 118.600 -0.117 0.000 3.321 89 c HA 0.852 5.444 4.570 0.037 0.000 0.329 89 c C 0.506 174.558 174.090 -0.064 0.000 1.394 89 c CA -0.085 56.211 56.329 -0.054 0.000 1.291 89 c CB 0.676 43.184 42.510 -0.004 0.000 1.606 89 c HN 1.011 nan 8.230 nan 0.000 0.463 90 G N 1.317 110.092 108.800 -0.041 0.000 2.527 90 G HA2 0.044 4.026 3.960 0.037 0.000 0.227 90 G HA3 0.044 4.026 3.960 0.037 0.000 0.227 90 G C 0.850 175.726 174.900 -0.040 0.000 1.291 90 G CA 0.750 45.829 45.100 -0.036 0.000 0.904 90 G HN 2.543 nan 8.290 nan 0.000 0.577 91 S N -0.922 114.755 115.700 -0.037 0.000 2.419 91 S HA -0.069 4.423 4.470 0.037 0.000 0.233 91 S C 1.653 176.235 174.600 -0.029 0.000 1.016 91 S CA 2.205 60.386 58.200 -0.031 0.000 0.974 91 S CB -0.015 63.167 63.200 -0.030 0.000 0.786 91 S HN 0.701 nan 8.310 nan 0.000 0.492 92 Q N 0.426 120.205 119.800 -0.035 0.000 2.282 92 Q HA 0.472 4.835 4.340 0.037 0.000 0.206 92 Q C 0.752 176.727 176.000 -0.041 0.000 0.878 92 Q CA 0.635 56.419 55.803 -0.031 0.000 0.944 92 Q CB 0.459 29.183 28.738 -0.023 0.000 1.100 92 Q HN 0.688 nan 8.270 nan 0.000 0.509 93 A N 0.058 122.848 122.820 -0.050 0.000 2.793 93 A HA 0.552 4.894 4.320 0.037 0.000 0.301 93 A C 0.983 178.545 177.584 -0.037 0.000 1.172 93 A CA 0.031 52.037 52.037 -0.051 0.000 0.973 93 A CB -0.288 18.667 19.000 -0.074 0.000 1.164 93 A HN 0.227 nan 8.150 nan 0.000 0.542 94 G N -0.770 108.012 108.800 -0.030 0.000 2.249 94 G HA2 0.104 4.086 3.960 0.037 0.000 0.273 94 G HA3 0.104 4.086 3.960 0.037 0.000 0.273 94 G C 1.460 176.344 174.900 -0.027 0.000 1.036 94 G CA 0.812 45.897 45.100 -0.025 0.000 0.824 94 G HN 2.233 nan 8.290 nan 0.000 0.504 95 G N -0.997 107.785 108.800 -0.030 0.000 2.153 95 G HA2 -0.315 3.667 3.960 0.037 0.000 0.252 95 G HA3 -0.315 3.667 3.960 0.037 0.000 0.252 95 G C 0.399 175.279 174.900 -0.034 0.000 0.994 95 G CA 1.332 46.413 45.100 -0.032 0.000 0.698 95 G HN 1.371 nan 8.290 nan 0.000 0.521 96 K N 0.171 120.552 120.400 -0.032 0.000 2.451 96 K HA 0.403 4.745 4.320 0.037 0.000 0.280 96 K C 0.849 177.431 176.600 -0.029 0.000 1.020 96 K CA -0.301 55.968 56.287 -0.030 0.000 1.008 96 K CB 0.087 32.571 32.500 -0.027 0.000 0.917 96 K HN 0.295 nan 8.250 nan 0.000 0.478 97 L N 4.166 125.369 121.223 -0.033 0.000 2.375 97 L HA 0.245 4.608 4.340 0.037 0.000 0.271 97 L C -0.021 176.839 176.870 -0.017 0.000 1.107 97 L CA -1.184 53.636 54.840 -0.034 0.000 0.806 97 L CB 1.358 43.383 42.059 -0.058 0.000 1.146 97 L HN 0.737 nan 8.230 nan 0.000 0.447 98 c N 2.728 121.326 118.600 -0.004 0.000 2.637 98 c HA 0.257 4.850 4.570 0.037 0.000 0.418 98 c C -1.662 172.429 174.090 0.002 0.000 1.319 98 c CA -0.963 55.371 56.329 0.008 0.000 1.949 98 c CB -0.275 42.249 42.510 0.024 0.000 2.639 98 c HN 0.514 nan 8.230 nan 0.000 0.594 99 P HA 0.146 nan 4.420 nan 0.000 0.272 99 P C 0.011 177.318 177.300 0.011 0.000 1.230 99 P CA 0.244 63.346 63.100 0.003 0.000 0.788 99 P CB 0.296 31.998 31.700 0.003 0.000 0.949 100 N N 1.756 120.465 118.700 0.015 0.000 2.740 100 N HA -0.209 4.553 4.740 0.037 0.000 0.248 100 N C -0.371 175.161 175.510 0.036 0.000 1.062 100 N CA 0.758 53.822 53.050 0.023 0.000 0.704 100 N CB -1.849 36.648 38.487 0.016 0.000 0.968 100 N HN 0.585 nan 8.380 nan 0.000 0.547 101 N N -2.590 116.144 118.700 0.057 0.000 2.713 101 N HA -0.233 4.529 4.740 0.037 0.000 0.251 101 N C -0.121 175.433 175.510 0.074 0.000 1.117 101 N CA 0.807 53.917 53.050 0.101 0.000 0.770 101 N CB -0.964 37.593 38.487 0.116 0.000 1.137 101 N HN 0.347 nan 8.380 nan 0.000 0.566 102 L N 0.768 122.015 121.223 0.039 0.000 2.467 102 L HA 0.052 4.414 4.340 0.037 0.000 0.270 102 L C 0.834 177.735 176.870 0.052 0.000 1.205 102 L CA 0.249 55.100 54.840 0.019 0.000 0.828 102 L CB 0.507 42.554 42.059 -0.020 0.000 1.101 102 L HN 0.177 nan 8.230 nan 0.000 0.479 103 c N 1.643 120.283 118.600 0.066 0.000 2.435 103 c HA 0.237 4.829 4.570 0.037 0.000 0.375 103 c C 0.474 174.674 174.090 0.182 0.000 1.281 103 c CA -1.206 55.202 56.329 0.131 0.000 1.963 103 c CB 0.077 42.695 42.510 0.181 0.000 2.490 103 c HN 0.811 nan 8.230 nan 0.000 0.557 104 c N 5.403 124.093 118.600 0.150 0.000 2.281 104 c HA 0.515 5.107 4.570 0.037 0.000 0.336 104 c C 1.074 175.264 174.090 0.167 0.000 1.217 104 c CA -0.173 56.253 56.329 0.160 0.000 1.730 104 c CB -1.401 41.153 42.510 0.073 0.000 2.338 104 c HN 1.076 nan 8.230 nan 0.000 0.521 105 S N 4.424 120.277 115.700 0.254 0.000 2.634 105 S HA 0.131 4.623 4.470 0.037 0.000 0.261 105 S C 1.202 175.789 174.600 -0.022 0.000 1.271 105 S CA 0.140 58.407 58.200 0.112 0.000 0.985 105 S CB 0.596 63.833 63.200 0.062 0.000 0.968 105 S HN 0.898 nan 8.310 nan 0.000 0.568 106 Q N -0.398 119.274 119.800 -0.214 0.000 2.297 106 Q HA -0.127 4.235 4.340 0.037 0.000 0.208 106 Q C 1.009 176.769 176.000 -0.399 0.000 0.981 106 Q CA 1.596 57.156 55.803 -0.406 0.000 0.876 106 Q CB -0.564 27.758 28.738 -0.693 0.000 0.921 106 Q HN 0.893 nan 8.270 nan 0.000 0.446 107 W N 0.401 121.735 121.300 0.057 0.000 3.278 107 W HA 0.388 5.067 4.660 0.032 0.000 0.308 107 W C 0.763 177.284 176.519 0.003 0.000 1.253 107 W CA -0.072 57.339 57.345 0.110 0.000 1.759 107 W CB 0.661 30.276 29.460 0.258 0.000 1.093 107 W HN 0.317 nan 8.180 nan 0.000 0.648 108 G N 0.564 109.432 108.800 0.113 0.000 2.212 108 G HA2 -0.289 3.693 3.960 0.037 0.000 0.255 108 G HA3 -0.289 3.693 3.960 0.037 0.000 0.255 108 G C -0.661 174.042 174.900 -0.329 0.000 1.062 108 G CA -0.553 44.483 45.100 -0.107 0.000 0.815 108 G HN 0.145 nan 8.290 nan 0.000 0.497 109 F N -0.717 119.380 119.950 0.245 0.000 2.546 109 F HA 0.603 5.133 4.527 0.006 0.000 0.320 109 F C 0.952 176.975 175.800 0.373 0.000 1.076 109 F CA -1.112 57.066 58.000 0.297 0.000 0.928 109 F CB 1.565 40.787 39.000 0.369 0.000 1.189 109 F HN 0.155 nan 8.300 nan 0.000 0.465 110 c N 2.020 120.847 118.600 0.378 0.000 2.435 110 c HA 0.844 5.436 4.570 0.037 0.000 0.375 110 c C 0.749 174.699 174.090 -0.233 0.000 1.281 110 c CA -0.241 56.171 56.329 0.139 0.000 1.963 110 c CB -0.335 42.211 42.510 0.060 0.000 2.490 110 c HN 1.011 nan 8.230 nan 0.000 0.557 111 G N 2.260 110.719 108.800 -0.570 0.000 2.489 111 G HA2 0.613 4.596 3.960 0.037 0.000 0.305 111 G HA3 0.613 4.596 3.960 0.037 0.000 0.305 111 G C -2.043 172.502 174.900 -0.592 0.000 1.311 111 G CA -0.520 43.843 45.100 -1.229 0.000 0.813 111 G HN 0.609 nan 8.290 nan 0.000 0.480 112 L N -0.202 120.754 121.223 -0.445 0.000 2.409 112 L HA 0.794 5.156 4.340 0.037 0.000 0.262 112 L C 0.449 177.369 176.870 0.083 0.000 0.992 112 L CA -0.028 54.771 54.840 -0.069 0.000 0.817 112 L CB 2.258 44.287 42.059 -0.050 0.000 1.350 112 L HN 1.779 nan 8.230 nan 0.000 0.411 113 G N 0.367 109.258 108.800 0.152 0.000 2.497 113 G HA2 -0.138 3.844 3.960 0.037 0.000 0.686 113 G HA3 -0.138 3.844 3.960 0.037 0.000 0.686 113 G C 0.391 175.419 174.900 0.213 0.000 1.288 113 G CA -0.127 45.079 45.100 0.177 0.000 0.899 113 G HN 0.823 nan 8.290 nan 0.000 0.608 114 S N -0.632 115.150 115.700 0.135 0.000 2.399 114 S HA -0.115 4.377 4.470 0.037 0.000 0.231 114 S C 1.712 176.353 174.600 0.070 0.000 1.022 114 S CA 2.196 60.450 58.200 0.090 0.000 0.983 114 S CB -0.204 63.029 63.200 0.055 0.000 0.803 114 S HN 0.741 nan 8.310 nan 0.000 0.480 115 E N 0.699 120.934 120.200 0.058 0.000 2.204 115 E HA 0.042 4.414 4.350 0.037 0.000 0.195 115 E C 1.299 177.759 176.600 -0.234 0.000 0.990 115 E CA 1.304 57.638 56.400 -0.109 0.000 0.821 115 E CB -0.326 29.239 29.700 -0.224 0.000 0.750 115 E HN 0.742 nan 8.360 nan 0.000 0.477 116 F N -1.548 118.445 119.950 0.073 0.000 2.383 116 F HA 0.065 4.613 4.527 0.035 0.000 0.287 116 F C 1.862 177.690 175.800 0.048 0.000 1.069 116 F CA 0.226 58.272 58.000 0.076 0.000 1.402 116 F CB -0.036 39.016 39.000 0.085 0.000 1.116 116 F HN 0.017 nan 8.300 nan 0.000 0.549 117 c N -0.064 118.673 118.600 0.229 0.000 2.673 117 c HA 0.382 4.974 4.570 0.037 0.000 0.264 117 c C 1.965 176.100 174.090 0.074 0.000 1.304 117 c CA -0.004 56.406 56.329 0.135 0.000 1.727 117 c CB -1.549 41.031 42.510 0.116 0.000 1.932 117 c HN 0.445 nan 8.230 nan 0.000 0.563 118 G N 0.243 109.077 108.800 0.056 0.000 2.624 118 G HA2 0.443 4.425 3.960 0.037 0.000 0.217 118 G HA3 0.443 4.425 3.960 0.037 0.000 0.217 118 G C 0.327 175.224 174.900 -0.004 0.000 1.506 118 G CA 0.295 45.408 45.100 0.022 0.000 1.072 118 G HN 0.487 nan 8.290 nan 0.000 0.568 119 G N -1.521 107.267 108.800 -0.021 0.000 2.178 119 G HA2 0.465 4.447 3.960 0.037 0.000 0.244 119 G HA3 0.465 4.447 3.960 0.037 0.000 0.244 119 G C 1.239 176.090 174.900 -0.080 0.000 1.213 119 G CA 0.817 45.891 45.100 -0.043 0.000 0.912 119 G HN 1.983 nan 8.290 nan 0.000 0.474 120 G N 0.586 109.337 108.800 -0.083 0.000 2.195 120 G HA2 -0.276 3.706 3.960 0.037 0.000 0.246 120 G HA3 -0.276 3.706 3.960 0.037 0.000 0.246 120 G C 1.013 175.860 174.900 -0.088 0.000 0.984 120 G CA 0.477 45.503 45.100 -0.123 0.000 0.633 120 G HN 1.587 nan 8.290 nan 0.000 0.525 121 c N 1.356 119.934 118.600 -0.036 0.000 2.596 121 c HA 0.452 5.044 4.570 0.037 0.000 0.414 121 c C 1.967 176.061 174.090 0.006 0.000 1.396 121 c CA 1.160 57.495 56.329 0.010 0.000 1.698 121 c CB 0.119 42.656 42.510 0.045 0.000 2.572 121 c HN 0.629 nan 8.230 nan 0.000 0.604 122 Q N 2.697 122.505 119.800 0.014 0.000 2.391 122 Q HA 0.172 4.535 4.340 0.037 0.000 0.211 122 Q C 0.648 176.656 176.000 0.013 0.000 0.908 122 Q CA 0.707 56.511 55.803 0.001 0.000 0.920 122 Q CB 0.300 29.032 28.738 -0.010 0.000 1.056 122 Q HN 0.940 nan 8.270 nan 0.000 0.523 123 S N -2.057 113.663 115.700 0.035 0.000 2.627 123 S HA 0.647 5.139 4.470 0.037 0.000 0.268 123 S C -0.027 174.618 174.600 0.076 0.000 1.130 123 S CA -0.461 57.757 58.200 0.031 0.000 0.819 123 S CB 1.250 64.440 63.200 -0.016 0.000 1.100 123 S HN 0.465 nan 8.310 nan 0.000 0.465 124 G N 0.821 109.682 108.800 0.102 0.000 2.584 124 G HA2 0.348 4.330 3.960 0.037 0.000 0.229 124 G HA3 0.348 4.330 3.960 0.037 0.000 0.229 124 G C 0.392 175.443 174.900 0.252 0.000 1.320 124 G CA -0.126 45.085 45.100 0.185 0.000 0.891 124 G HN 2.186 nan 8.290 nan 0.000 0.573 125 A N -0.452 122.459 122.820 0.151 0.000 2.958 125 A HA 0.471 4.814 4.320 0.037 0.000 0.247 125 A C 1.141 178.756 177.584 0.052 0.000 1.679 125 A CA 0.918 52.992 52.037 0.061 0.000 1.345 125 A CB -1.379 17.634 19.000 0.023 0.000 1.013 125 A HN 1.551 nan 8.150 nan 0.000 0.641 126 c N 0.655 119.299 118.600 0.074 0.000 2.657 126 c HA 0.213 4.805 4.570 0.037 0.000 0.420 126 c C 2.187 176.296 174.090 0.031 0.000 1.323 126 c CA 0.437 56.802 56.329 0.059 0.000 1.894 126 c CB 0.178 42.725 42.510 0.062 0.000 2.681 126 c HN 0.856 nan 8.230 nan 0.000 0.613 127 S N 0.725 116.444 115.700 0.031 0.000 2.501 127 S HA -0.037 4.456 4.470 0.037 0.000 0.220 127 S C 0.550 175.161 174.600 0.017 0.000 0.997 127 S CA 0.218 58.431 58.200 0.020 0.000 0.919 127 S CB -0.452 62.763 63.200 0.025 0.000 0.778 127 S HN 0.804 nan 8.310 nan 0.000 0.523 128 T N 3.730 118.296 114.554 0.019 0.000 2.738 128 T HA 0.176 4.548 4.350 0.037 0.000 0.293 128 T C -0.491 174.222 174.700 0.021 0.000 0.913 128 T CA -0.106 62.004 62.100 0.017 0.000 1.103 128 T CB 0.654 69.529 68.868 0.012 0.000 0.880 128 T HN 0.156 nan 8.240 nan 0.000 0.526 129 D N 3.939 124.353 120.400 0.023 0.000 2.713 129 D HA 0.091 4.753 4.640 0.037 0.000 0.229 129 D C 0.137 176.460 176.300 0.039 0.000 1.136 129 D CA -0.363 53.656 54.000 0.030 0.000 1.010 129 D CB -0.012 40.808 40.800 0.033 0.000 1.084 129 D HN 0.374 nan 8.370 nan 0.000 0.495 130 K N 2.807 123.230 120.400 0.038 0.000 2.412 130 K HA 0.165 4.507 4.320 0.037 0.000 0.281 130 K C -1.938 174.693 176.600 0.053 0.000 1.027 130 K CA -1.169 55.142 56.287 0.040 0.000 0.989 130 K CB 0.546 33.068 32.500 0.035 0.000 0.935 130 K HN 0.318 nan 8.250 nan 0.000 0.475 131 P HA 0.069 nan 4.420 nan 0.000 0.274 131 P C -0.431 176.906 177.300 0.061 0.000 1.237 131 P CA -0.566 62.573 63.100 0.064 0.000 0.793 131 P CB 0.596 32.329 31.700 0.056 0.000 0.977 132 c N -1.874 116.769 118.600 0.071 0.000 3.171 132 c HA 0.960 5.552 4.570 0.037 0.000 0.308 132 c C 0.581 174.704 174.090 0.054 0.000 1.334 132 c CA 0.340 56.706 56.329 0.062 0.000 1.473 132 c CB 0.878 43.432 42.510 0.074 0.000 1.866 132 c HN 1.008 nan 8.230 nan 0.000 0.465 133 G N 1.975 110.798 108.800 0.039 0.000 2.568 133 G HA2 -0.149 3.833 3.960 0.037 0.000 0.222 133 G HA3 -0.149 3.833 3.960 0.037 0.000 0.222 133 G C 0.425 175.338 174.900 0.021 0.000 1.321 133 G CA 0.585 45.701 45.100 0.027 0.000 0.893 133 G HN 1.601 nan 8.290 nan 0.000 0.569 134 K N -0.558 119.849 120.400 0.012 0.000 2.152 134 K HA -0.046 4.297 4.320 0.037 0.000 0.206 134 K C 1.147 177.758 176.600 0.019 0.000 1.048 134 K CA 2.181 58.473 56.287 0.010 0.000 0.933 134 K CB -0.049 32.450 32.500 -0.002 0.000 0.721 134 K HN 0.354 nan 8.250 nan 0.000 0.447 135 D N 0.529 120.948 120.400 0.030 0.000 2.339 135 D HA 0.087 4.749 4.640 0.037 0.000 0.217 135 D C 0.198 176.519 176.300 0.036 0.000 1.050 135 D CA 0.479 54.502 54.000 0.038 0.000 0.856 135 D CB 0.931 41.765 40.800 0.058 0.000 0.922 135 D HN 0.419 nan 8.370 nan 0.000 0.518 136 A N -0.177 122.662 122.820 0.032 0.000 2.795 136 A HA 0.527 4.869 4.320 0.037 0.000 0.282 136 A C 1.248 178.845 177.584 0.022 0.000 0.964 136 A CA 0.048 52.102 52.037 0.029 0.000 1.045 136 A CB 0.021 19.043 19.000 0.036 0.000 1.174 136 A HN 0.041 nan 8.150 nan 0.000 0.493 137 G N -0.678 108.133 108.800 0.018 0.000 2.225 137 G HA2 0.103 4.085 3.960 0.037 0.000 0.267 137 G HA3 0.103 4.085 3.960 0.037 0.000 0.267 137 G C 1.547 176.454 174.900 0.012 0.000 1.024 137 G CA 1.019 46.127 45.100 0.013 0.000 0.784 137 G HN 2.318 nan 8.290 nan 0.000 0.507 138 G N -1.237 107.572 108.800 0.014 0.000 2.136 138 G HA2 -0.259 3.723 3.960 0.037 0.000 0.242 138 G HA3 -0.259 3.723 3.960 0.037 0.000 0.242 138 G C 0.428 175.336 174.900 0.014 0.000 0.989 138 G CA 1.153 46.260 45.100 0.012 0.000 0.682 138 G HN 1.451 nan 8.290 nan 0.000 0.522 139 R N 0.163 120.674 120.500 0.019 0.000 2.585 139 R HA 0.394 4.756 4.340 0.037 0.000 0.275 139 R C 0.980 177.296 176.300 0.026 0.000 1.018 139 R CA 0.485 56.597 56.100 0.021 0.000 1.072 139 R CB 0.432 30.747 30.300 0.025 0.000 0.953 139 R HN 0.790 nan 8.270 nan 0.000 0.419 140 V N 2.191 122.118 119.914 0.022 0.000 2.975 140 V HA 0.483 4.625 4.120 0.037 0.000 0.318 140 V C 0.096 176.211 176.094 0.035 0.000 1.077 140 V CA -1.119 61.197 62.300 0.027 0.000 1.000 140 V CB 1.398 33.231 31.823 0.015 0.000 1.066 140 V HN 0.859 nan 8.190 nan 0.000 0.452 141 c N 2.500 121.131 118.600 0.051 0.000 2.520 141 c HA 0.607 5.199 4.570 0.037 0.000 0.376 141 c C 1.420 175.522 174.090 0.020 0.000 1.268 141 c CA 0.352 56.726 56.329 0.075 0.000 2.414 141 c CB 0.404 43.003 42.510 0.149 0.000 2.521 141 c HN 1.206 nan 8.230 nan 0.000 0.618 142 T N -0.393 114.167 114.554 0.011 0.000 2.766 142 T HA 0.182 4.554 4.350 0.037 0.000 0.295 142 T C 0.675 175.171 174.700 -0.340 0.000 1.024 142 T CA -0.074 61.965 62.100 -0.101 0.000 1.018 142 T CB 0.162 68.991 68.868 -0.065 0.000 1.002 142 T HN 0.829 nan 8.240 nan 0.000 0.532 143 N N 0.654 119.116 118.700 -0.395 0.000 2.753 143 N HA -0.276 4.486 4.740 0.037 0.000 0.251 143 N C 0.358 175.579 175.510 -0.482 0.000 1.097 143 N CA 0.987 53.675 53.050 -0.603 0.000 0.786 143 N CB -1.294 36.394 38.487 -1.332 0.000 1.137 143 N HN 0.967 nan 8.380 nan 0.000 0.566 144 N N -1.009 117.536 118.700 -0.258 0.000 2.708 144 N HA -0.219 4.544 4.740 0.037 0.000 0.251 144 N C -0.801 174.690 175.510 -0.031 0.000 1.123 144 N CA 0.981 53.962 53.050 -0.114 0.000 0.739 144 N CB -1.162 37.276 38.487 -0.081 0.000 1.113 144 N HN 0.387 nan 8.380 nan 0.000 0.561 145 Y N -0.096 120.190 120.300 -0.024 0.000 2.550 145 Y HA 0.091 4.663 4.550 0.036 0.000 0.343 145 Y C 1.425 177.315 175.900 -0.016 0.000 1.245 145 Y CA -0.799 57.277 58.100 -0.041 0.000 1.462 145 Y CB 0.336 38.754 38.460 -0.069 0.000 1.340 145 Y HN 0.106 nan 8.280 nan 0.000 0.604 146 c N 2.243 120.946 118.600 0.171 0.000 2.527 146 c HA 0.265 4.857 4.570 0.037 0.000 0.396 146 c C 0.596 174.785 174.090 0.165 0.000 1.289 146 c CA -1.283 55.130 56.329 0.140 0.000 2.047 146 c CB -0.246 42.356 42.510 0.154 0.000 2.568 146 c HN 0.893 nan 8.230 nan 0.000 0.573 147 c N 5.414 124.094 118.600 0.134 0.000 2.303 147 c HA 0.518 5.111 4.570 0.037 0.000 0.341 147 c C 1.056 175.221 174.090 0.124 0.000 1.244 147 c CA -0.207 56.205 56.329 0.138 0.000 1.765 147 c CB -1.350 41.212 42.510 0.085 0.000 2.379 147 c HN 1.075 nan 8.230 nan 0.000 0.530 148 S N 5.120 120.923 115.700 0.172 0.000 2.608 148 S HA 0.176 4.668 4.470 0.037 0.000 0.261 148 S C 1.273 175.832 174.600 -0.067 0.000 1.314 148 S CA -0.118 58.107 58.200 0.041 0.000 0.992 148 S CB 0.626 63.810 63.200 -0.027 0.000 0.935 148 S HN 0.907 nan 8.310 nan 0.000 0.564 149 K N -0.314 119.943 120.400 -0.237 0.000 2.211 149 K HA -0.131 4.211 4.320 0.037 0.000 0.204 149 K C 0.925 177.239 176.600 -0.477 0.000 1.047 149 K CA 1.472 57.499 56.287 -0.434 0.000 0.935 149 K CB -0.428 31.666 32.500 -0.677 0.000 0.728 149 K HN 0.799 nan 8.250 nan 0.000 0.452 150 W N 0.971 122.252 121.300 -0.032 0.000 3.290 150 W HA 0.268 4.950 4.660 0.036 0.000 0.287 150 W C 0.593 177.113 176.519 0.002 0.000 1.288 150 W CA -0.019 57.312 57.345 -0.024 0.000 1.725 150 W CB 0.565 29.996 29.460 -0.047 0.000 1.103 150 W HN 0.361 nan 8.180 nan 0.000 0.670 151 G N 1.099 109.996 108.800 0.162 0.000 2.171 151 G HA2 -0.217 3.765 3.960 0.037 0.000 0.238 151 G HA3 -0.217 3.765 3.960 0.037 0.000 0.238 151 G C -0.186 174.805 174.900 0.151 0.000 1.039 151 G CA 0.068 45.247 45.100 0.132 0.000 0.759 151 G HN 0.084 nan 8.290 nan 0.000 0.501 152 S N -1.419 114.400 115.700 0.198 0.000 2.566 152 S HA 0.697 5.190 4.470 0.037 0.000 0.298 152 S C 0.233 175.010 174.600 0.295 0.000 1.083 152 S CA -0.480 57.858 58.200 0.230 0.000 0.978 152 S CB 2.095 65.457 63.200 0.270 0.000 1.073 152 S HN 0.594 nan 8.310 nan 0.000 0.491 153 c N 2.030 120.731 118.600 0.169 0.000 2.388 153 c HA 0.940 5.532 4.570 0.037 0.000 0.362 153 c C 1.056 174.954 174.090 -0.320 0.000 1.266 153 c CA -0.089 56.268 56.329 0.047 0.000 2.028 153 c CB -0.108 42.435 42.510 0.055 0.000 2.440 153 c HN 1.083 nan 8.230 nan 0.000 0.547 154 G N 1.969 110.403 108.800 -0.610 0.000 2.427 154 G HA2 0.578 4.560 3.960 0.037 0.000 0.306 154 G HA3 0.578 4.560 3.960 0.037 0.000 0.306 154 G C -1.899 172.550 174.900 -0.751 0.000 1.280 154 G CA -0.504 43.849 45.100 -1.245 0.000 0.837 154 G HN 0.604 nan 8.290 nan 0.000 0.482 155 I N 0.498 120.687 120.570 -0.634 0.000 2.533 155 I HA 0.715 4.907 4.170 0.037 0.000 0.290 155 I C 0.337 176.455 176.117 0.001 0.000 1.056 155 I CA -0.203 60.995 61.300 -0.171 0.000 1.057 155 I CB 2.014 39.951 38.000 -0.105 0.000 1.240 155 I HN 1.368 nan 8.210 nan 0.000 0.423 156 G N 5.573 114.465 108.800 0.154 0.000 2.333 156 G HA2 0.069 4.051 3.960 0.037 0.000 0.330 156 G HA3 0.069 4.051 3.960 0.037 0.000 0.330 156 G C -2.953 172.060 174.900 0.188 0.000 1.465 156 G CA -0.776 44.436 45.100 0.187 0.000 0.996 156 G HN 0.330 nan 8.290 nan 0.000 0.655 157 P HA -0.040 nan 4.420 nan 0.000 0.216 157 P C 2.017 179.337 177.300 0.034 0.000 1.150 157 P CA 2.093 65.230 63.100 0.061 0.000 0.843 157 P CB 0.062 31.784 31.700 0.037 0.000 0.787 158 G N -2.427 106.370 108.800 -0.005 0.000 2.471 158 G HA2 -0.215 3.767 3.960 0.037 0.000 0.219 158 G HA3 -0.215 3.767 3.960 0.037 0.000 0.219 158 G C 0.978 175.738 174.900 -0.233 0.000 1.125 158 G CA 0.515 45.528 45.100 -0.144 0.000 0.775 158 G HN 0.268 nan 8.290 nan 0.000 0.548 159 Y N -0.812 119.503 120.300 0.025 0.000 2.353 159 Y HA 0.141 4.715 4.550 0.039 0.000 0.294 159 Y C 2.704 178.610 175.900 0.010 0.000 1.135 159 Y CA 0.397 58.509 58.100 0.019 0.000 1.176 159 Y CB -0.072 38.397 38.460 0.016 0.000 1.124 159 Y HN 0.169 nan 8.280 nan 0.000 0.537 160 c N -0.375 118.332 118.600 0.178 0.000 2.735 160 c HA 0.397 4.990 4.570 0.037 0.000 0.271 160 c C 1.930 176.051 174.090 0.052 0.000 1.281 160 c CA 0.079 56.471 56.329 0.104 0.000 1.719 160 c CB -1.210 41.358 42.510 0.097 0.000 2.024 160 c HN 0.551 nan 8.230 nan 0.000 0.566 161 G N 0.517 109.339 108.800 0.036 0.000 2.514 161 G HA2 0.462 4.444 3.960 0.037 0.000 0.245 161 G HA3 0.462 4.444 3.960 0.037 0.000 0.245 161 G C 0.200 175.091 174.900 -0.015 0.000 1.488 161 G CA 0.356 45.462 45.100 0.009 0.000 1.063 161 G HN 0.578 nan 8.290 nan 0.000 0.557 162 A N -1.753 121.050 122.820 -0.028 0.000 2.584 162 A HA 0.462 4.805 4.320 0.037 0.000 0.239 162 A C 1.613 179.146 177.584 -0.085 0.000 1.043 162 A CA 1.524 53.532 52.037 -0.049 0.000 0.756 162 A CB -0.725 18.247 19.000 -0.046 0.000 0.963 162 A HN 2.539 nan 8.150 nan 0.000 0.511 163 G N 0.475 109.218 108.800 -0.095 0.000 2.175 163 G HA2 -0.245 3.737 3.960 0.037 0.000 0.244 163 G HA3 -0.245 3.737 3.960 0.037 0.000 0.244 163 G C 0.753 175.584 174.900 -0.114 0.000 0.982 163 G CA 0.327 45.341 45.100 -0.142 0.000 0.641 163 G HN 1.827 nan 8.290 nan 0.000 0.527 164 c N 1.060 119.624 118.600 -0.062 0.000 2.611 164 c HA 0.430 5.022 4.570 0.037 0.000 0.416 164 c C 1.976 176.053 174.090 -0.022 0.000 1.366 164 c CA 1.194 57.511 56.329 -0.021 0.000 1.761 164 c CB 0.260 42.777 42.510 0.011 0.000 2.619 164 c HN 0.634 nan 8.230 nan 0.000 0.606 165 Q N 2.257 122.053 119.800 -0.007 0.000 2.396 165 Q HA 0.179 4.541 4.340 0.037 0.000 0.220 165 Q C 0.586 176.589 176.000 0.005 0.000 0.900 165 Q CA 0.694 56.491 55.803 -0.009 0.000 0.925 165 Q CB 0.365 29.098 28.738 -0.009 0.000 1.065 165 Q HN 0.943 nan 8.270 nan 0.000 0.535 166 S N -2.112 113.601 115.700 0.021 0.000 2.627 166 S HA 0.639 5.132 4.470 0.037 0.000 0.268 166 S C -0.038 174.585 174.600 0.037 0.000 1.130 166 S CA -0.415 57.799 58.200 0.023 0.000 0.819 166 S CB 1.243 64.456 63.200 0.022 0.000 1.100 166 S HN 0.467 nan 8.310 nan 0.000 0.465 167 G N 0.386 109.203 108.800 0.029 0.000 2.527 167 G HA2 0.274 4.256 3.960 0.037 0.000 0.227 167 G HA3 0.274 4.256 3.960 0.037 0.000 0.227 167 G C 0.461 175.379 174.900 0.031 0.000 1.291 167 G CA 0.050 45.170 45.100 0.033 0.000 0.904 167 G HN 2.146 nan 8.290 nan 0.000 0.577 168 G N -0.250 108.575 108.800 0.042 0.000 3.353 168 G HA2 0.407 4.389 3.960 0.037 0.000 0.247 168 G HA3 0.407 4.389 3.960 0.037 0.000 0.247 168 G C 0.801 175.726 174.900 0.042 0.000 1.025 168 G CA 0.790 45.911 45.100 0.036 0.000 1.863 168 G HN 1.097 nan 8.290 nan 0.000 0.635 169 c N 0.821 119.442 118.600 0.036 0.000 2.665 169 c HA 0.055 4.647 4.570 0.037 0.000 0.416 169 c C 0.614 174.719 174.090 0.026 0.000 1.305 169 c CA -0.937 55.412 56.329 0.034 0.000 1.903 169 c CB 0.278 42.801 42.510 0.022 0.000 2.704 169 c HN 0.551 nan 8.230 nan 0.000 0.629 170 D N 1.417 121.832 120.400 0.026 0.000 2.488 170 D HA 0.313 4.975 4.640 0.037 0.000 0.238 170 D C 0.728 177.034 176.300 0.010 0.000 1.138 170 D CA 0.767 54.778 54.000 0.018 0.000 0.873 170 D CB 0.470 41.280 40.800 0.017 0.000 1.183 170 D HN 0.764 nan 8.370 nan 0.000 0.458 171 G N 0.000 108.805 108.800 0.008 0.000 5.446 171 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 171 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 171 G CA 0.000 45.102 45.100 0.004 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925