REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x3t_1_C 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 ScGIGPGYcX XXcQSGGcD 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 0.000 176.244 176.300 -0.093 0.000 0.893 2 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 2 R CB 0.000 30.195 30.300 -0.176 0.000 0.687 3 c N -1.815 116.717 118.600 -0.112 0.000 3.236 3 c HA 0.949 5.519 4.570 0.000 0.000 0.312 3 c C 1.003 175.060 174.090 -0.055 0.000 1.374 3 c CA 0.414 56.713 56.329 -0.051 0.000 1.455 3 c CB 1.260 43.764 42.510 -0.010 0.000 1.834 3 c HN 1.368 nan 8.230 nan 0.000 0.460 4 G N 0.767 109.549 108.800 -0.031 0.000 2.528 4 G HA2 -0.294 3.667 3.960 0.000 0.000 0.262 4 G HA3 -0.294 3.667 3.960 0.000 0.000 0.262 4 G C 0.725 175.602 174.900 -0.038 0.000 1.200 4 G CA 1.063 46.144 45.100 -0.032 0.000 0.951 4 G HN 1.416 nan 8.290 nan 0.000 0.566 5 E N -0.157 120.016 120.200 -0.044 0.000 2.160 5 E HA -0.186 4.164 4.350 0.000 0.000 0.195 5 E C 2.386 178.959 176.600 -0.044 0.000 0.991 5 E CA 1.936 58.312 56.400 -0.041 0.000 0.810 5 E CB -0.104 29.570 29.700 -0.045 0.000 0.742 5 E HN 0.516 nan 8.360 nan 0.000 0.466 6 Q N -1.022 118.740 119.800 -0.064 0.000 2.432 6 Q HA 0.120 4.460 4.340 0.000 0.000 0.205 6 Q C 0.669 176.626 176.000 -0.071 0.000 0.945 6 Q CA 0.962 56.719 55.803 -0.075 0.000 0.924 6 Q CB 1.109 29.773 28.738 -0.123 0.000 1.016 6 Q HN 0.214 nan 8.270 nan 0.000 0.503 7 G N -1.012 107.753 108.800 -0.059 0.000 4.951 7 G HA2 0.304 4.264 3.960 0.000 0.000 0.282 7 G HA3 0.304 4.264 3.960 0.000 0.000 0.282 7 G C -0.478 174.408 174.900 -0.023 0.000 1.301 7 G CA -0.449 44.625 45.100 -0.043 0.000 0.975 7 G HN -0.020 nan 8.290 nan 0.000 0.589 8 S N 1.027 116.716 115.700 -0.018 0.000 3.581 8 S HA -0.227 4.243 4.470 0.000 0.000 0.354 8 S C 1.112 175.709 174.600 -0.005 0.000 1.059 8 S CA 0.860 59.055 58.200 -0.007 0.000 1.060 8 S CB -1.153 62.046 63.200 -0.001 0.000 0.908 8 S HN 0.899 nan 8.310 nan 0.000 0.475 9 N N -1.708 116.986 118.700 -0.011 0.000 2.741 9 N HA -0.175 4.565 4.740 0.000 0.000 0.250 9 N C -0.033 175.476 175.510 -0.002 0.000 1.115 9 N CA 1.561 54.607 53.050 -0.007 0.000 0.724 9 N CB -1.331 37.154 38.487 -0.002 0.000 1.090 9 N HN 0.694 nan 8.380 nan 0.000 0.558 10 M N 0.292 119.890 119.600 -0.003 0.000 2.227 10 M HA 0.166 4.646 4.480 0.000 0.000 0.316 10 M C 0.590 176.894 176.300 0.005 0.000 1.144 10 M CA 0.431 55.732 55.300 0.003 0.000 1.121 10 M CB 0.790 33.391 32.600 0.002 0.000 1.440 10 M HN -0.007 nan 8.290 nan 0.000 0.473 11 E N -0.154 120.053 120.200 0.012 0.000 2.277 11 E HA 0.369 4.719 4.350 0.000 0.000 0.266 11 E C -1.401 175.210 176.600 0.018 0.000 0.901 11 E CA -0.948 55.462 56.400 0.018 0.000 0.782 11 E CB 1.745 31.459 29.700 0.024 0.000 1.228 11 E HN 0.596 nan 8.360 nan 0.000 0.424 12 c N 3.100 121.712 118.600 0.021 0.000 2.539 12 c HA 0.354 4.924 4.570 0.000 0.000 0.392 12 c C -1.678 172.419 174.090 0.012 0.000 1.269 12 c CA -1.304 55.034 56.329 0.015 0.000 2.250 12 c CB -0.777 41.740 42.510 0.012 0.000 2.584 12 c HN 0.595 nan 8.230 nan 0.000 0.589 13 P HA 0.138 nan 4.420 nan 0.000 0.272 13 P C -0.366 176.930 177.300 -0.005 0.000 1.240 13 P CA 0.071 63.171 63.100 0.000 0.000 0.791 13 P CB 0.124 31.822 31.700 -0.004 0.000 0.978 14 N N -0.004 118.690 118.700 -0.011 0.000 2.727 14 N HA -0.262 4.478 4.740 0.000 0.000 0.249 14 N C -0.408 175.098 175.510 -0.006 0.000 1.048 14 N CA 0.737 53.775 53.050 -0.020 0.000 0.714 14 N CB -2.066 36.407 38.487 -0.024 0.000 0.959 14 N HN 0.554 nan 8.380 nan 0.000 0.544 15 N N -2.282 116.427 118.700 0.015 0.000 2.708 15 N HA -0.203 4.537 4.740 0.000 0.000 0.251 15 N C -1.057 174.474 175.510 0.036 0.000 1.123 15 N CA 0.531 53.609 53.050 0.047 0.000 0.739 15 N CB -0.407 38.119 38.487 0.065 0.000 1.113 15 N HN 0.300 nan 8.380 nan 0.000 0.561 16 L N 1.143 122.373 121.223 0.010 0.000 2.462 16 L HA 0.105 4.445 4.340 0.000 0.000 0.272 16 L C 0.623 177.498 176.870 0.008 0.000 1.166 16 L CA 0.064 54.897 54.840 -0.011 0.000 0.880 16 L CB 0.202 42.232 42.059 -0.049 0.000 1.142 16 L HN 0.219 nan 8.230 nan 0.000 0.473 17 c N 2.131 120.740 118.600 0.015 0.000 2.665 17 c HA 0.079 4.649 4.570 0.000 0.000 0.416 17 c C 0.835 174.980 174.090 0.092 0.000 1.305 17 c CA -1.222 55.132 56.329 0.041 0.000 1.903 17 c CB -0.491 42.034 42.510 0.024 0.000 2.704 17 c HN 0.907 nan 8.230 nan 0.000 0.629 18 c N 4.925 123.575 118.600 0.084 0.000 2.264 18 c HA 0.580 5.150 4.570 0.000 0.000 0.324 18 c C 0.968 175.114 174.090 0.094 0.000 1.267 18 c CA -0.302 56.097 56.329 0.115 0.000 1.618 18 c CB -1.105 41.437 42.510 0.053 0.000 2.278 18 c HN 1.131 nan 8.230 nan 0.000 0.499 19 S N 4.567 120.363 115.700 0.160 0.000 2.612 19 S HA 0.066 4.536 4.470 0.000 0.000 0.253 19 S C 1.181 175.745 174.600 -0.059 0.000 1.346 19 S CA 0.345 58.550 58.200 0.010 0.000 0.976 19 S CB 0.474 63.631 63.200 -0.073 0.000 0.949 19 S HN 0.907 nan 8.310 nan 0.000 0.584 20 Q N -0.403 119.275 119.800 -0.203 0.000 2.224 20 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 20 Q C 0.856 176.646 176.000 -0.351 0.000 0.970 20 Q CA 1.483 57.083 55.803 -0.339 0.000 0.865 20 Q CB -0.710 27.709 28.738 -0.531 0.000 0.922 20 Q HN 0.881 nan 8.270 nan 0.000 0.445 21 Y N 0.590 120.885 120.300 -0.008 0.000 2.490 21 Y HA 0.336 4.886 4.550 0.000 0.000 0.281 21 Y C 1.284 177.126 175.900 -0.096 0.000 1.174 21 Y CA 0.183 58.299 58.100 0.027 0.000 1.295 21 Y CB 0.512 39.062 38.460 0.149 0.000 1.062 21 Y HN 0.301 nan 8.280 nan 0.000 0.522 22 G N -0.644 108.139 108.800 -0.028 0.000 2.171 22 G HA2 -0.287 3.673 3.960 0.000 0.000 0.238 22 G HA3 -0.287 3.673 3.960 0.000 0.000 0.238 22 G C -0.641 174.052 174.900 -0.344 0.000 1.039 22 G CA -0.420 44.562 45.100 -0.197 0.000 0.759 22 G HN 0.330 nan 8.290 nan 0.000 0.501 23 Y N -1.120 119.270 120.300 0.149 0.000 2.485 23 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 23 Y C 0.948 177.031 175.900 0.304 0.000 0.998 23 Y CA -1.159 57.066 58.100 0.207 0.000 1.059 23 Y CB 1.499 40.105 38.460 0.243 0.000 1.234 23 Y HN 0.265 nan 8.280 nan 0.000 0.461 24 c N 1.724 120.529 118.600 0.341 0.000 2.401 24 c HA 0.938 5.508 4.570 0.000 0.000 0.365 24 c C 0.794 174.724 174.090 -0.267 0.000 1.250 24 c CA -0.113 56.285 56.329 0.115 0.000 2.131 24 c CB 0.098 42.631 42.510 0.037 0.000 2.445 24 c HN 1.036 nan 8.230 nan 0.000 0.550 25 G N 1.999 110.439 108.800 -0.601 0.000 2.315 25 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 25 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 25 G C -1.829 172.667 174.900 -0.674 0.000 1.300 25 G CA -0.539 43.871 45.100 -1.152 0.000 0.843 25 G HN 0.595 nan 8.290 nan 0.000 0.527 26 M N 0.034 119.355 119.600 -0.465 0.000 2.662 26 M HA 0.835 5.315 4.480 0.000 0.000 0.310 26 M C 0.340 176.686 176.300 0.077 0.000 1.204 26 M CA 0.766 56.010 55.300 -0.094 0.000 0.891 26 M CB 1.598 34.176 32.600 -0.037 0.000 1.732 26 M HN 2.684 nan 8.290 nan 0.000 0.467 27 G N 1.601 110.490 108.800 0.148 0.000 2.592 27 G HA2 0.060 4.021 3.960 0.000 0.000 0.684 27 G HA3 0.060 4.021 3.960 0.000 0.000 0.684 27 G C 0.259 175.164 174.900 0.008 0.000 1.291 27 G CA -0.253 44.975 45.100 0.214 0.000 0.891 27 G HN 1.412 nan 8.290 nan 0.000 0.544 28 G N -0.890 107.940 108.800 0.051 0.000 2.462 28 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 28 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 28 G C 1.154 175.892 174.900 -0.271 0.000 1.121 28 G CA 1.928 46.858 45.100 -0.284 0.000 0.758 28 G HN 0.709 nan 8.290 nan 0.000 0.559 29 D N -1.119 119.218 120.400 -0.106 0.000 2.312 29 D HA 0.034 4.674 4.640 0.000 0.000 0.211 29 D C 1.428 177.493 176.300 -0.392 0.000 0.964 29 D CA 0.632 54.502 54.000 -0.217 0.000 0.877 29 D CB 0.060 40.717 40.800 -0.237 0.000 0.924 29 D HN 0.517 nan 8.370 nan 0.000 0.515 30 Y N -1.564 118.632 120.300 -0.172 0.000 2.638 30 Y HA 0.134 4.684 4.550 0.000 0.000 0.275 30 Y C 2.169 177.910 175.900 -0.265 0.000 1.122 30 Y CA 0.057 58.070 58.100 -0.144 0.000 1.266 30 Y CB 0.266 38.680 38.460 -0.077 0.000 1.317 30 Y HN -0.010 nan 8.280 nan 0.000 0.501 31 c N -0.596 117.781 118.600 -0.371 0.000 2.700 31 c HA 0.430 5.000 4.570 0.000 0.000 0.297 31 c C 2.048 175.602 174.090 -0.892 0.000 1.293 31 c CA 0.191 56.135 56.329 -0.643 0.000 1.756 31 c CB -0.941 41.051 42.510 -0.864 0.000 2.210 31 c HN 0.544 nan 8.230 nan 0.000 0.553 32 G N 0.774 108.921 108.800 -1.087 0.000 2.529 32 G HA2 0.403 4.363 3.960 0.000 0.000 0.234 32 G HA3 0.403 4.363 3.960 0.000 0.000 0.234 32 G C 0.340 175.106 174.900 -0.223 0.000 1.527 32 G CA 0.329 45.048 45.100 -0.636 0.000 1.062 32 G HN 0.606 nan 8.290 nan 0.000 0.558 33 K N -0.768 119.581 120.400 -0.085 0.000 2.466 33 K HA 0.465 4.785 4.320 0.000 0.000 0.278 33 K C 1.226 177.770 176.600 -0.094 0.000 1.048 33 K CA 1.012 57.271 56.287 -0.046 0.000 1.088 33 K CB -0.729 31.765 32.500 -0.008 0.000 0.884 33 K HN 2.440 nan 8.250 nan 0.000 0.478 34 G N 0.312 109.059 108.800 -0.089 0.000 2.163 34 G HA2 -0.197 3.763 3.960 0.000 0.000 0.213 34 G HA3 -0.197 3.763 3.960 0.000 0.000 0.213 34 G C 0.662 175.488 174.900 -0.123 0.000 0.991 34 G CA 0.028 45.054 45.100 -0.123 0.000 0.653 34 G HN 1.574 nan 8.290 nan 0.000 0.518 35 c N 1.054 119.592 118.600 -0.104 0.000 2.634 35 c HA 0.492 5.062 4.570 0.000 0.000 0.418 35 c C 1.999 176.057 174.090 -0.053 0.000 1.373 35 c CA 0.874 57.152 56.329 -0.084 0.000 1.756 35 c CB 0.328 42.782 42.510 -0.094 0.000 2.589 35 c HN 0.629 nan 8.230 nan 0.000 0.602 36 Q N 2.608 122.384 119.800 -0.040 0.000 2.200 36 Q HA 0.120 4.461 4.340 0.000 0.000 0.197 36 Q C 0.373 176.366 176.000 -0.012 0.000 0.953 36 Q CA 1.003 56.788 55.803 -0.030 0.000 0.851 36 Q CB 0.179 28.896 28.738 -0.034 0.000 0.938 36 Q HN 0.968 nan 8.270 nan 0.000 0.488 37 N N -1.858 116.841 118.700 -0.000 0.000 3.364 37 N HA 0.495 5.235 4.740 0.000 0.000 0.294 37 N C -0.141 175.382 175.510 0.021 0.000 1.562 37 N CA 0.038 53.095 53.050 0.010 0.000 0.862 37 N CB 0.704 39.198 38.487 0.011 0.000 1.691 37 N HN 0.130 nan 8.380 nan 0.000 0.572 38 G N -0.807 108.013 108.800 0.032 0.000 2.632 38 G HA2 0.288 4.248 3.960 0.000 0.000 0.224 38 G HA3 0.288 4.248 3.960 0.000 0.000 0.224 38 G C -0.128 174.805 174.900 0.055 0.000 1.341 38 G CA 0.227 45.355 45.100 0.047 0.000 0.880 38 G HN 1.609 nan 8.290 nan 0.000 0.566 39 A N -0.453 122.409 122.820 0.069 0.000 3.029 39 A HA 0.471 4.791 4.320 0.000 0.000 0.251 39 A C 1.103 178.748 177.584 0.102 0.000 1.749 39 A CA 0.847 52.943 52.037 0.098 0.000 1.386 39 A CB -1.369 17.705 19.000 0.123 0.000 1.043 39 A HN 1.611 nan 8.150 nan 0.000 0.638 40 c N 0.846 119.484 118.600 0.063 0.000 2.642 40 c HA -0.002 4.568 4.570 0.000 0.000 0.420 40 c C 1.496 175.697 174.090 0.185 0.000 1.349 40 c CA -0.569 55.782 56.329 0.038 0.000 1.821 40 c CB -1.001 41.523 42.510 0.023 0.000 2.637 40 c HN 0.846 nan 8.230 nan 0.000 0.605 41 W N 1.699 123.025 121.300 0.043 0.000 2.318 41 W HA -0.063 4.597 4.660 0.000 0.000 0.313 41 W C 1.492 178.032 176.519 0.036 0.000 1.221 41 W CA 1.047 58.414 57.345 0.036 0.000 1.266 41 W CB -1.436 28.045 29.460 0.036 0.000 1.150 41 W HN 0.485 nan 8.180 nan 0.000 0.496 42 T N 2.053 116.767 114.554 0.267 0.000 2.782 42 T HA 0.242 4.592 4.350 0.000 0.000 0.298 42 T C 0.324 175.116 174.700 0.153 0.000 0.944 42 T CA -0.161 62.046 62.100 0.178 0.000 1.001 42 T CB 0.407 69.361 68.868 0.144 0.000 0.932 42 T HN -0.205 nan 8.240 nan 0.000 0.524 43 S N 4.431 120.231 115.700 0.167 0.000 2.563 43 S HA 0.117 4.587 4.470 0.000 0.000 0.284 43 S C 0.727 175.443 174.600 0.194 0.000 1.331 43 S CA -0.530 57.774 58.200 0.173 0.000 1.047 43 S CB 0.428 63.756 63.200 0.212 0.000 0.859 43 S HN 0.442 nan 8.310 nan 0.000 0.514 44 K N 2.119 122.594 120.400 0.126 0.000 2.202 44 K HA 0.282 4.602 4.320 0.000 0.000 0.264 44 K C 0.207 176.840 176.600 0.055 0.000 1.010 44 K CA -0.515 55.817 56.287 0.076 0.000 0.940 44 K CB 0.387 32.904 32.500 0.029 0.000 0.983 44 K HN 0.421 nan 8.250 nan 0.000 0.475 45 R N 0.557 121.043 120.500 -0.025 0.000 2.500 45 R HA 0.354 4.694 4.340 0.000 0.000 0.275 45 R C 0.408 176.649 176.300 -0.098 0.000 1.051 45 R CA -0.421 55.592 56.100 -0.145 0.000 1.088 45 R CB 0.165 30.369 30.300 -0.159 0.000 1.063 45 R HN 0.977 nan 8.270 nan 0.000 0.511 46 c N -2.669 115.856 118.600 -0.124 0.000 3.314 46 c HA 0.871 5.441 4.570 0.000 0.000 0.344 46 c C 0.683 174.731 174.090 -0.071 0.000 1.461 46 c CA -0.068 56.218 56.329 -0.070 0.000 1.249 46 c CB 0.932 43.420 42.510 -0.037 0.000 1.632 46 c HN 1.074 nan 8.230 nan 0.000 0.452 47 G N 1.172 109.945 108.800 -0.045 0.000 2.598 47 G HA2 -0.045 3.915 3.960 0.000 0.000 0.244 47 G HA3 -0.045 3.915 3.960 0.000 0.000 0.244 47 G C 0.915 175.791 174.900 -0.040 0.000 1.302 47 G CA 1.079 46.156 45.100 -0.039 0.000 0.903 47 G HN 2.599 nan 8.290 nan 0.000 0.575 48 S N -1.064 114.614 115.700 -0.036 0.000 2.442 48 S HA -0.106 4.364 4.470 0.000 0.000 0.236 48 S C 1.998 176.578 174.600 -0.033 0.000 1.007 48 S CA 2.186 60.368 58.200 -0.030 0.000 0.965 48 S CB -0.103 63.083 63.200 -0.024 0.000 0.773 48 S HN 0.728 nan 8.310 nan 0.000 0.504 49 Q N 1.169 120.941 119.800 -0.047 0.000 2.435 49 Q HA 0.431 4.771 4.340 0.000 0.000 0.207 49 Q C 0.803 176.764 176.000 -0.065 0.000 0.956 49 Q CA 1.009 56.779 55.803 -0.055 0.000 0.917 49 Q CB 0.058 28.746 28.738 -0.082 0.000 0.997 49 Q HN 0.732 nan 8.270 nan 0.000 0.497 50 A N -0.613 122.170 122.820 -0.062 0.000 3.410 50 A HA 0.570 4.890 4.320 0.000 0.000 0.276 50 A C 0.631 178.192 177.584 -0.039 0.000 0.995 50 A CA -0.155 51.848 52.037 -0.056 0.000 0.934 50 A CB -0.446 18.510 19.000 -0.074 0.000 1.191 50 A HN 0.202 nan 8.150 nan 0.000 0.511 51 G N 0.063 108.844 108.800 -0.031 0.000 2.361 51 G HA2 0.082 4.042 3.960 0.000 0.000 0.294 51 G HA3 0.082 4.042 3.960 0.000 0.000 0.294 51 G C 1.584 176.470 174.900 -0.023 0.000 1.004 51 G CA 1.151 46.236 45.100 -0.024 0.000 0.870 51 G HN 2.456 nan 8.290 nan 0.000 0.510 52 G N -1.843 106.941 108.800 -0.026 0.000 2.225 52 G HA2 0.129 4.089 3.960 0.000 0.000 0.267 52 G HA3 0.129 4.089 3.960 0.000 0.000 0.267 52 G C 0.764 175.650 174.900 -0.022 0.000 1.024 52 G CA 1.138 46.225 45.100 -0.023 0.000 0.784 52 G HN 2.298 nan 8.290 nan 0.000 0.507 53 A N -0.105 122.699 122.820 -0.026 0.000 2.407 53 A HA 0.743 5.064 4.320 0.000 0.000 0.248 53 A C 1.037 178.608 177.584 -0.022 0.000 1.082 53 A CA 1.057 53.081 52.037 -0.023 0.000 0.785 53 A CB 0.374 19.359 19.000 -0.025 0.000 1.020 53 A HN 1.803 nan 8.150 nan 0.000 0.489 54 T N -1.276 113.268 114.554 -0.017 0.000 2.897 54 T HA 0.505 4.855 4.350 0.000 0.000 0.278 54 T C 0.048 174.737 174.700 -0.018 0.000 0.981 54 T CA -0.733 61.358 62.100 -0.015 0.000 0.973 54 T CB 0.716 69.579 68.868 -0.009 0.000 1.092 54 T HN 0.644 nan 8.240 nan 0.000 0.543 55 c N 2.250 120.836 118.600 -0.023 0.000 2.370 55 c HA 0.734 5.304 4.570 0.000 0.000 0.354 55 c C 1.466 175.542 174.090 -0.024 0.000 1.218 55 c CA -0.505 55.803 56.329 -0.034 0.000 2.154 55 c CB 0.555 43.025 42.510 -0.068 0.000 2.391 55 c HN 1.135 nan 8.230 nan 0.000 0.540 56 T N -0.296 114.247 114.554 -0.018 0.000 2.788 56 T HA 0.299 4.649 4.350 0.000 0.000 0.280 56 T C 0.380 175.089 174.700 0.014 0.000 0.984 56 T CA -0.301 61.800 62.100 0.002 0.000 0.972 56 T CB 0.024 68.896 68.868 0.007 0.000 1.039 56 T HN 0.845 nan 8.240 nan 0.000 0.530 57 N N 0.607 119.333 118.700 0.045 0.000 2.708 57 N HA -0.216 4.524 4.740 0.000 0.000 0.251 57 N C -0.392 175.210 175.510 0.153 0.000 1.123 57 N CA 0.463 53.569 53.050 0.094 0.000 0.739 57 N CB -1.505 37.053 38.487 0.118 0.000 1.113 57 N HN 0.738 nan 8.380 nan 0.000 0.561 58 N N -0.481 118.275 118.700 0.094 0.000 2.721 58 N HA -0.192 4.548 4.740 0.000 0.000 0.249 58 N C -0.755 174.820 175.510 0.107 0.000 1.072 58 N CA 1.208 54.324 53.050 0.110 0.000 0.710 58 N CB -0.814 37.758 38.487 0.142 0.000 0.993 58 N HN 0.653 nan 8.380 nan 0.000 0.547 59 Q N -0.475 119.258 119.800 -0.112 0.000 2.299 59 Q HA 0.340 4.680 4.340 0.000 0.000 0.246 59 Q C 0.087 175.880 176.000 -0.346 0.000 0.935 59 Q CA -0.160 55.298 55.803 -0.575 0.000 0.887 59 Q CB 1.116 29.526 28.738 -0.546 0.000 1.223 59 Q HN 0.306 nan 8.270 nan 0.000 0.439 60 c N 1.526 119.876 118.600 -0.416 0.000 2.593 60 c HA 0.190 4.760 4.570 0.000 0.000 0.409 60 c C 0.602 174.674 174.090 -0.031 0.000 1.304 60 c CA -0.939 55.318 56.329 -0.120 0.000 2.007 60 c CB -0.108 42.395 42.510 -0.013 0.000 2.614 60 c HN 0.802 nan 8.230 nan 0.000 0.585 61 c N 5.293 123.904 118.600 0.018 0.000 2.325 61 c HA 0.557 5.127 4.570 0.000 0.000 0.347 61 c C 0.989 175.128 174.090 0.081 0.000 1.263 61 c CA -0.248 56.117 56.329 0.061 0.000 1.806 61 c CB -1.113 41.406 42.510 0.014 0.000 2.405 61 c HN 1.072 nan 8.230 nan 0.000 0.537 62 S N 4.512 120.299 115.700 0.146 0.000 2.641 62 S HA 0.164 4.634 4.470 0.000 0.000 0.261 62 S C 1.041 175.600 174.600 -0.070 0.000 1.257 62 S CA -0.143 58.076 58.200 0.030 0.000 0.983 62 S CB 0.593 63.766 63.200 -0.045 0.000 0.990 62 S HN 0.890 nan 8.310 nan 0.000 0.572 63 Q N -0.646 119.004 119.800 -0.251 0.000 2.500 63 Q HA -0.075 4.265 4.340 0.000 0.000 0.213 63 Q C 0.030 175.759 176.000 -0.452 0.000 0.974 63 Q CA 1.308 56.871 55.803 -0.399 0.000 0.918 63 Q CB -0.633 27.756 28.738 -0.581 0.000 0.980 63 Q HN 0.855 nan 8.270 nan 0.000 0.505 64 Y N -0.176 120.154 120.300 0.050 0.000 2.531 64 Y HA 0.409 4.959 4.550 -0.000 0.000 0.249 64 Y C 1.142 177.044 175.900 0.002 0.000 1.168 64 Y CA -0.357 57.804 58.100 0.103 0.000 1.226 64 Y CB 1.074 39.673 38.460 0.232 0.000 1.177 64 Y HN 0.216 nan 8.280 nan 0.000 0.527 65 G N 0.016 108.840 108.800 0.040 0.000 2.212 65 G HA2 -0.298 3.662 3.960 0.000 0.000 0.255 65 G HA3 -0.298 3.662 3.960 0.000 0.000 0.255 65 G C -0.732 173.996 174.900 -0.287 0.000 1.062 65 G CA -0.344 44.675 45.100 -0.133 0.000 0.815 65 G HN 0.326 nan 8.290 nan 0.000 0.497 66 Y N -1.002 119.378 120.300 0.133 0.000 2.409 66 Y HA 0.574 5.124 4.550 0.000 0.000 0.343 66 Y C 1.057 177.092 175.900 0.225 0.000 0.973 66 Y CA -1.064 57.150 58.100 0.190 0.000 1.064 66 Y CB 1.459 40.086 38.460 0.277 0.000 1.207 66 Y HN 0.323 nan 8.280 nan 0.000 0.452 67 c N 2.094 120.838 118.600 0.239 0.000 2.463 67 c HA 0.933 5.503 4.570 0.000 0.000 0.380 67 c C 0.913 174.875 174.090 -0.213 0.000 1.264 67 c CA -0.137 56.202 56.329 0.018 0.000 2.161 67 c CB -0.038 42.442 42.510 -0.049 0.000 2.515 67 c HN 1.081 nan 8.230 nan 0.000 0.565 68 G N 0.975 109.442 108.800 -0.555 0.000 2.336 68 G HA2 0.535 4.495 3.960 0.000 0.000 0.286 68 G HA3 0.535 4.495 3.960 0.000 0.000 0.286 68 G C -1.800 172.459 174.900 -1.068 0.000 1.269 68 G CA -0.467 44.040 45.100 -0.987 0.000 0.873 68 G HN 0.427 nan 8.290 nan 0.000 0.494 69 F N -0.159 119.524 119.950 -0.445 0.000 2.640 69 F HA 0.852 5.380 4.527 0.000 0.000 0.324 69 F C 0.761 176.567 175.800 0.011 0.000 1.077 69 F CA 0.294 58.220 58.000 -0.124 0.000 0.965 69 F CB 2.074 41.030 39.000 -0.073 0.000 1.351 69 F HN 1.776 nan 8.300 nan 0.000 0.487 70 G N 0.003 108.992 108.800 0.315 0.000 2.612 70 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 70 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 70 G C 0.326 175.374 174.900 0.247 0.000 1.274 70 G CA -0.261 44.990 45.100 0.252 0.000 0.849 70 G HN 1.253 nan 8.290 nan 0.000 0.595 71 A N -0.257 122.661 122.820 0.164 0.000 1.908 71 A HA 0.023 4.343 4.320 0.000 0.000 0.218 71 A C 2.069 179.710 177.584 0.095 0.000 1.181 71 A CA 2.554 54.658 52.037 0.112 0.000 0.627 71 A CB -0.575 18.468 19.000 0.072 0.000 0.818 71 A HN 1.046 nan 8.150 nan 0.000 0.445 72 E N -1.436 118.818 120.200 0.091 0.000 2.273 72 E HA -0.196 4.154 4.350 0.000 0.000 0.198 72 E C 1.347 177.839 176.600 -0.180 0.000 1.002 72 E CA 1.696 58.066 56.400 -0.050 0.000 0.828 72 E CB -0.329 29.305 29.700 -0.110 0.000 0.747 72 E HN 0.875 nan 8.360 nan 0.000 0.491 73 Y N -2.683 117.649 120.300 0.053 0.000 2.539 73 Y HA 0.121 4.671 4.550 0.000 0.000 0.284 73 Y C 1.842 177.751 175.900 0.016 0.000 1.134 73 Y CA 0.188 58.308 58.100 0.034 0.000 1.251 73 Y CB 0.324 38.791 38.460 0.012 0.000 1.260 73 Y HN 0.012 nan 8.280 nan 0.000 0.528 74 c N 0.135 118.849 118.600 0.191 0.000 2.791 74 c HA 0.390 4.960 4.570 0.000 0.000 0.270 74 c C 2.048 176.181 174.090 0.072 0.000 1.257 74 c CA 0.108 56.509 56.329 0.120 0.000 1.699 74 c CB -1.351 41.244 42.510 0.142 0.000 1.904 74 c HN 0.619 nan 8.230 nan 0.000 0.603 75 G N 0.876 109.709 108.800 0.057 0.000 3.048 75 G HA2 0.439 4.399 3.960 0.000 0.000 0.151 75 G HA3 0.439 4.399 3.960 0.000 0.000 0.151 75 G C 0.265 175.166 174.900 0.002 0.000 1.803 75 G CA 0.577 45.694 45.100 0.027 0.000 1.047 75 G HN 0.561 nan 8.290 nan 0.000 0.513 76 A N -1.772 121.038 122.820 -0.016 0.000 2.363 76 A HA 0.555 4.875 4.320 0.000 0.000 0.270 76 A C 1.254 178.795 177.584 -0.073 0.000 1.121 76 A CA 0.908 52.925 52.037 -0.034 0.000 0.800 76 A CB 0.120 19.102 19.000 -0.030 0.000 1.052 76 A HN 2.337 nan 8.150 nan 0.000 0.493 77 G N 0.299 109.055 108.800 -0.073 0.000 2.195 77 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 77 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 77 G C 0.753 175.600 174.900 -0.087 0.000 0.984 77 G CA 0.235 45.268 45.100 -0.112 0.000 0.633 77 G HN 1.806 nan 8.290 nan 0.000 0.525 78 c N 2.073 120.645 118.600 -0.047 0.000 2.531 78 c HA 0.382 4.953 4.570 0.000 0.000 0.401 78 c C 2.049 176.133 174.090 -0.010 0.000 1.473 78 c CA 1.121 57.442 56.329 -0.014 0.000 1.472 78 c CB -0.594 41.926 42.510 0.016 0.000 2.429 78 c HN 0.633 nan 8.230 nan 0.000 0.620 79 Q N 3.781 123.574 119.800 -0.013 0.000 2.250 79 Q HA 0.233 4.574 4.340 0.000 0.000 0.200 79 Q C 0.987 176.988 176.000 0.001 0.000 0.941 79 Q CA 0.869 56.665 55.803 -0.011 0.000 0.872 79 Q CB 0.255 28.980 28.738 -0.022 0.000 0.965 79 Q HN 0.923 nan 8.270 nan 0.000 0.480 80 G N -1.179 107.624 108.800 0.005 0.000 2.660 80 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 80 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 80 G C -0.640 174.264 174.900 0.007 0.000 1.432 80 G CA -0.161 44.943 45.100 0.006 0.000 0.807 80 G HN 0.268 nan 8.290 nan 0.000 0.485 81 G N -0.280 108.525 108.800 0.009 0.000 2.587 81 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 81 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 81 G C -2.657 172.262 174.900 0.032 0.000 1.327 81 G CA -0.126 44.982 45.100 0.013 0.000 0.898 81 G HN 0.823 nan 8.290 nan 0.000 0.551 82 P HA 0.353 nan 4.420 nan 0.000 0.232 82 P C 0.495 177.832 177.300 0.062 0.000 1.738 82 P CA -0.415 62.721 63.100 0.060 0.000 0.948 82 P CB -0.565 31.199 31.700 0.107 0.000 1.943 83 c N 0.644 119.272 118.600 0.047 0.000 2.665 83 c HA 0.016 4.586 4.570 0.000 0.000 0.416 83 c C 2.331 176.444 174.090 0.038 0.000 1.305 83 c CA -0.114 56.242 56.329 0.046 0.000 1.903 83 c CB -0.194 42.338 42.510 0.037 0.000 2.704 83 c HN 0.501 nan 8.230 nan 0.000 0.629 84 R N 1.629 122.152 120.500 0.038 0.000 2.090 84 R HA 0.004 4.344 4.340 0.000 0.000 0.228 84 R C 0.992 177.298 176.300 0.010 0.000 1.110 84 R CA 1.153 57.268 56.100 0.025 0.000 0.973 84 R CB -0.234 30.084 30.300 0.029 0.000 0.869 84 R HN 0.811 nan 8.270 nan 0.000 0.440 85 A N 2.304 125.133 122.820 0.014 0.000 2.454 85 A HA 0.057 4.377 4.320 0.000 0.000 0.260 85 A C -0.600 176.994 177.584 0.018 0.000 1.106 85 A CA -0.547 51.496 52.037 0.010 0.000 0.780 85 A CB 0.164 19.175 19.000 0.019 0.000 1.044 85 A HN 0.104 nan 8.150 nan 0.000 0.498 86 D N 1.214 121.605 120.400 -0.015 0.000 2.629 86 D HA -0.016 4.624 4.640 0.000 0.000 0.228 86 D C -0.007 176.375 176.300 0.137 0.000 1.127 86 D CA 1.312 55.302 54.000 -0.018 0.000 0.855 86 D CB 0.369 41.016 40.800 -0.256 0.000 1.180 86 D HN 0.417 nan 8.370 nan 0.000 0.484 87 I N 3.041 123.742 120.570 0.217 0.000 2.307 87 I HA 0.098 4.268 4.170 0.000 0.000 0.289 87 I C 0.877 177.218 176.117 0.374 0.000 1.021 87 I CA -0.608 60.833 61.300 0.234 0.000 1.224 87 I CB 0.789 38.875 38.000 0.143 0.000 1.376 87 I HN -0.058 nan 8.210 nan 0.000 0.470 88 K N 5.558 126.130 120.400 0.287 0.000 2.295 88 K HA 0.492 4.812 4.320 0.000 0.000 0.270 88 K C -0.338 176.290 176.600 0.046 0.000 1.011 88 K CA -0.299 56.059 56.287 0.117 0.000 0.953 88 K CB 1.100 33.630 32.500 0.049 0.000 0.956 88 K HN 0.810 nan 8.250 nan 0.000 0.477 89 c N -1.222 117.357 118.600 -0.036 0.000 3.295 89 c HA 0.839 5.409 4.570 0.000 0.000 0.341 89 c C 0.564 174.625 174.090 -0.048 0.000 1.418 89 c CA -0.025 56.298 56.329 -0.010 0.000 1.240 89 c CB 0.384 42.921 42.510 0.044 0.000 1.562 89 c HN 1.071 nan 8.230 nan 0.000 0.457 90 G N 1.121 109.903 108.800 -0.030 0.000 2.562 90 G HA2 -0.112 3.848 3.960 0.000 0.000 0.250 90 G HA3 -0.112 3.848 3.960 0.000 0.000 0.250 90 G C 0.988 175.857 174.900 -0.052 0.000 1.269 90 G CA 0.893 45.969 45.100 -0.040 0.000 0.919 90 G HN 2.374 nan 8.290 nan 0.000 0.574 91 S N -0.810 114.856 115.700 -0.057 0.000 2.402 91 S HA -0.171 4.299 4.470 0.000 0.000 0.233 91 S C 2.208 176.773 174.600 -0.059 0.000 1.030 91 S CA 2.599 60.767 58.200 -0.054 0.000 1.003 91 S CB -0.255 62.911 63.200 -0.057 0.000 0.813 91 S HN 0.606 nan 8.310 nan 0.000 0.477 92 Q N -0.080 119.670 119.800 -0.083 0.000 2.403 92 Q HA 0.430 4.770 4.340 0.000 0.000 0.203 92 Q C 0.633 176.584 176.000 -0.081 0.000 0.932 92 Q CA 0.723 56.471 55.803 -0.093 0.000 0.945 92 Q CB 0.408 29.053 28.738 -0.155 0.000 1.045 92 Q HN 0.471 nan 8.270 nan 0.000 0.511 93 A N -0.594 122.187 122.820 -0.064 0.000 3.045 93 A HA 0.574 4.894 4.320 0.000 0.000 0.244 93 A C 0.747 178.315 177.584 -0.027 0.000 0.917 93 A CA -0.084 51.928 52.037 -0.041 0.000 1.075 93 A CB -0.415 18.563 19.000 -0.038 0.000 1.202 93 A HN 0.218 nan 8.150 nan 0.000 0.486 94 G N -0.593 108.191 108.800 -0.027 0.000 2.198 94 G HA2 0.117 4.077 3.960 0.000 0.000 0.260 94 G HA3 0.117 4.077 3.960 0.000 0.000 0.260 94 G C 1.591 176.477 174.900 -0.024 0.000 1.025 94 G CA 0.995 46.082 45.100 -0.022 0.000 0.769 94 G HN 2.356 nan 8.290 nan 0.000 0.507 95 G N -2.279 106.504 108.800 -0.029 0.000 2.155 95 G HA2 0.254 4.214 3.960 0.000 0.000 0.257 95 G HA3 0.254 4.214 3.960 0.000 0.000 0.257 95 G C 0.769 175.653 174.900 -0.026 0.000 0.983 95 G CA 1.539 46.621 45.100 -0.029 0.000 0.676 95 G HN 2.260 nan 8.290 nan 0.000 0.528 96 K N -0.096 120.291 120.400 -0.021 0.000 2.485 96 K HA 0.636 4.956 4.320 0.000 0.000 0.277 96 K C 0.615 177.208 176.600 -0.012 0.000 0.990 96 K CA 0.565 56.843 56.287 -0.015 0.000 0.994 96 K CB 0.338 32.834 32.500 -0.006 0.000 0.906 96 K HN 0.737 nan 8.250 nan 0.000 0.488 97 L N 1.421 122.636 121.223 -0.013 0.000 2.325 97 L HA 0.277 4.618 4.340 0.000 0.000 0.279 97 L C 0.103 176.976 176.870 0.006 0.000 1.054 97 L CA -1.023 53.810 54.840 -0.012 0.000 0.804 97 L CB 1.764 43.803 42.059 -0.033 0.000 1.200 97 L HN 0.807 nan 8.230 nan 0.000 0.436 98 c N 4.107 122.720 118.600 0.021 0.000 2.632 98 c HA 0.212 4.782 4.570 0.000 0.000 0.415 98 c C -1.554 172.548 174.090 0.021 0.000 1.332 98 c CA -1.064 55.286 56.329 0.034 0.000 1.874 98 c CB -0.311 42.232 42.510 0.055 0.000 2.596 98 c HN 0.491 nan 8.230 nan 0.000 0.590 99 P HA 0.098 nan 4.420 nan 0.000 0.272 99 P C -0.191 177.122 177.300 0.021 0.000 1.230 99 P CA 0.280 63.388 63.100 0.014 0.000 0.788 99 P CB 0.345 32.052 31.700 0.011 0.000 0.949 100 N N 0.939 119.652 118.700 0.022 0.000 2.725 100 N HA -0.207 4.533 4.740 0.000 0.000 0.249 100 N C -0.115 175.423 175.510 0.048 0.000 1.103 100 N CA 0.964 54.033 53.050 0.031 0.000 0.707 100 N CB -2.207 36.295 38.487 0.026 0.000 1.043 100 N HN 0.571 nan 8.380 nan 0.000 0.553 101 N N -2.569 116.167 118.700 0.061 0.000 2.741 101 N HA -0.230 4.510 4.740 0.000 0.000 0.251 101 N C -0.107 175.455 175.510 0.087 0.000 1.112 101 N CA 0.729 53.842 53.050 0.104 0.000 0.750 101 N CB -1.122 37.454 38.487 0.148 0.000 1.119 101 N HN 0.423 nan 8.380 nan 0.000 0.561 102 L N 0.987 122.244 121.223 0.057 0.000 2.461 102 L HA 0.082 4.422 4.340 0.000 0.000 0.272 102 L C 0.536 177.451 176.870 0.076 0.000 1.197 102 L CA 0.088 54.954 54.840 0.043 0.000 0.836 102 L CB 0.618 42.686 42.059 0.014 0.000 1.105 102 L HN 0.255 nan 8.230 nan 0.000 0.477 103 c N 3.876 122.531 118.600 0.091 0.000 2.566 103 c HA 0.159 4.729 4.570 0.000 0.000 0.393 103 c C 0.541 174.767 174.090 0.228 0.000 1.309 103 c CA -1.060 55.362 56.329 0.155 0.000 1.801 103 c CB -0.768 41.855 42.510 0.189 0.000 2.493 103 c HN 0.826 nan 8.230 nan 0.000 0.575 104 c N 6.703 125.412 118.600 0.182 0.000 2.349 104 c HA 0.486 5.056 4.570 0.000 0.000 0.348 104 c C 1.083 175.281 174.090 0.179 0.000 1.223 104 c CA -0.335 56.110 56.329 0.195 0.000 1.746 104 c CB -1.511 41.057 42.510 0.098 0.000 2.360 104 c HN 1.050 nan 8.230 nan 0.000 0.533 105 S N 4.600 120.460 115.700 0.266 0.000 2.606 105 S HA 0.092 4.562 4.470 0.000 0.000 0.257 105 S C 0.992 175.561 174.600 -0.052 0.000 1.327 105 S CA -0.116 58.153 58.200 0.116 0.000 0.984 105 S CB 0.525 63.794 63.200 0.116 0.000 0.941 105 S HN 0.907 nan 8.310 nan 0.000 0.576 106 Q N -0.252 119.362 119.800 -0.311 0.000 2.491 106 Q HA 0.017 4.357 4.340 0.000 0.000 0.214 106 Q C -0.090 175.539 176.000 -0.619 0.000 0.970 106 Q CA 0.519 56.010 55.803 -0.520 0.000 0.960 106 Q CB -0.239 28.054 28.738 -0.743 0.000 0.996 106 Q HN 0.868 nan 8.270 nan 0.000 0.524 107 W N -0.126 121.137 121.300 -0.062 0.000 2.870 107 W HA 0.369 5.029 4.660 0.000 0.000 0.358 107 W C 0.484 176.817 176.519 -0.310 0.000 1.043 107 W CA 0.001 57.293 57.345 -0.088 0.000 1.692 107 W CB 0.839 30.334 29.460 0.058 0.000 1.100 107 W HN 0.384 nan 8.180 nan 0.000 0.557 108 G N 1.817 110.562 108.800 -0.092 0.000 2.256 108 G HA2 -0.292 3.668 3.960 0.000 0.000 0.272 108 G HA3 -0.292 3.668 3.960 0.000 0.000 0.272 108 G C -0.796 173.855 174.900 -0.415 0.000 1.076 108 G CA -0.168 44.787 45.100 -0.241 0.000 0.882 108 G HN 0.051 nan 8.290 nan 0.000 0.497 109 F N -0.854 119.239 119.950 0.239 0.000 2.563 109 F HA 0.616 5.143 4.527 0.000 0.000 0.316 109 F C 0.861 176.912 175.800 0.418 0.000 1.076 109 F CA -1.433 56.748 58.000 0.302 0.000 0.921 109 F CB 1.438 40.648 39.000 0.351 0.000 1.209 109 F HN 0.180 nan 8.300 nan 0.000 0.462 110 c N 1.715 120.596 118.600 0.469 0.000 2.452 110 c HA 0.892 5.462 4.570 0.000 0.000 0.379 110 c C 0.731 174.747 174.090 -0.125 0.000 1.275 110 c CA -0.285 56.181 56.329 0.229 0.000 2.056 110 c CB -0.081 42.497 42.510 0.113 0.000 2.506 110 c HN 1.036 nan 8.230 nan 0.000 0.560 111 G N 1.725 110.291 108.800 -0.391 0.000 2.340 111 G HA2 0.537 4.498 3.960 0.000 0.000 0.299 111 G HA3 0.537 4.498 3.960 0.000 0.000 0.299 111 G C -2.183 172.437 174.900 -0.466 0.000 1.291 111 G CA -0.593 43.859 45.100 -1.081 0.000 0.841 111 G HN 0.623 nan 8.290 nan 0.000 0.500 112 L N 0.385 121.382 121.223 -0.375 0.000 2.438 112 L HA 0.767 5.107 4.340 0.000 0.000 0.270 112 L C 0.386 177.304 176.870 0.080 0.000 0.972 112 L CA 0.091 54.906 54.840 -0.042 0.000 0.831 112 L CB 1.954 43.989 42.059 -0.039 0.000 1.273 112 L HN 1.621 nan 8.230 nan 0.000 0.405 113 G N 0.471 109.377 108.800 0.176 0.000 2.368 113 G HA2 0.017 3.977 3.960 0.000 0.000 0.302 113 G HA3 0.017 3.977 3.960 0.000 0.000 0.302 113 G C 0.347 175.365 174.900 0.198 0.000 1.329 113 G CA -0.011 45.201 45.100 0.186 0.000 0.935 113 G HN 0.615 nan 8.290 nan 0.000 0.590 114 S N -0.722 115.066 115.700 0.146 0.000 2.400 114 S HA -0.120 4.350 4.470 0.000 0.000 0.232 114 S C 1.686 176.363 174.600 0.129 0.000 1.025 114 S CA 2.372 60.641 58.200 0.115 0.000 0.993 114 S CB -0.216 63.035 63.200 0.085 0.000 0.808 114 S HN 0.631 nan 8.310 nan 0.000 0.478 115 E N 0.668 120.965 120.200 0.162 0.000 2.112 115 E HA 0.155 4.505 4.350 0.000 0.000 0.190 115 E C 1.447 178.082 176.600 0.058 0.000 0.979 115 E CA 1.039 57.507 56.400 0.113 0.000 0.814 115 E CB -0.369 29.351 29.700 0.034 0.000 0.762 115 E HN 0.685 nan 8.360 nan 0.000 0.460 116 F N -1.067 118.978 119.950 0.159 0.000 2.473 116 F HA 0.043 4.570 4.527 0.000 0.000 0.294 116 F C 1.544 177.401 175.800 0.095 0.000 1.103 116 F CA 0.331 58.422 58.000 0.152 0.000 1.442 116 F CB 0.359 39.440 39.000 0.135 0.000 1.097 116 F HN 0.061 nan 8.300 nan 0.000 0.547 117 c N -0.744 117.998 118.600 0.237 0.000 3.228 117 c HA 0.495 5.065 4.570 0.000 0.000 0.290 117 c C 1.520 175.657 174.090 0.079 0.000 1.301 117 c CA -0.364 56.049 56.329 0.140 0.000 1.703 117 c CB -1.084 41.498 42.510 0.121 0.000 2.141 117 c HN 0.337 nan 8.230 nan 0.000 0.656 118 G N -0.451 108.391 108.800 0.071 0.000 2.531 118 G HA2 0.531 4.491 3.960 0.000 0.000 0.313 118 G HA3 0.531 4.491 3.960 0.000 0.000 0.313 118 G C 0.631 175.523 174.900 -0.014 0.000 1.238 118 G CA 0.510 45.629 45.100 0.032 0.000 0.994 118 G HN 0.777 nan 8.290 nan 0.000 0.493 119 G N -0.414 108.368 108.800 -0.030 0.000 2.622 119 G HA2 0.059 4.019 3.960 0.000 0.000 0.307 119 G HA3 0.059 4.019 3.960 0.000 0.000 0.307 119 G C 1.130 175.967 174.900 -0.106 0.000 1.226 119 G CA 0.790 45.842 45.100 -0.080 0.000 0.997 119 G HN 1.881 nan 8.290 nan 0.000 0.551 120 G N -0.261 108.426 108.800 -0.188 0.000 3.709 120 G HA2 0.389 4.349 3.960 0.000 0.000 0.272 120 G HA3 0.389 4.349 3.960 0.000 0.000 0.272 120 G C 0.615 175.424 174.900 -0.152 0.000 1.259 120 G CA 0.932 45.924 45.100 -0.181 0.000 1.512 120 G HN 1.300 nan 8.290 nan 0.000 0.625 121 c N 0.600 119.149 118.600 -0.086 0.000 2.596 121 c HA 0.110 4.680 4.570 0.000 0.000 0.414 121 c C 1.820 175.896 174.090 -0.022 0.000 1.396 121 c CA 0.124 56.437 56.329 -0.028 0.000 1.698 121 c CB -0.024 42.499 42.510 0.022 0.000 2.572 121 c HN 0.777 nan 8.230 nan 0.000 0.604 122 Q N 3.120 122.913 119.800 -0.012 0.000 2.063 122 Q HA 0.102 4.442 4.340 0.000 0.000 0.194 122 Q C 1.229 177.235 176.000 0.011 0.000 0.974 122 Q CA 1.304 57.098 55.803 -0.015 0.000 0.827 122 Q CB -0.050 28.671 28.738 -0.027 0.000 0.902 122 Q HN 0.910 nan 8.270 nan 0.000 0.462 123 S N -1.421 114.297 115.700 0.030 0.000 2.921 123 S HA 0.754 5.224 4.470 0.000 0.000 0.315 123 S C 0.481 175.135 174.600 0.091 0.000 1.087 123 S CA -0.158 58.067 58.200 0.042 0.000 0.877 123 S CB 1.352 64.554 63.200 0.002 0.000 1.340 123 S HN 0.599 nan 8.310 nan 0.000 0.622 124 G N 0.631 109.497 108.800 0.111 0.000 2.598 124 G HA2 0.249 4.209 3.960 0.000 0.000 0.244 124 G HA3 0.249 4.209 3.960 0.000 0.000 0.244 124 G C 0.290 175.327 174.900 0.228 0.000 1.302 124 G CA 0.018 45.215 45.100 0.161 0.000 0.903 124 G HN 1.960 nan 8.290 nan 0.000 0.575 125 A N -0.636 122.268 122.820 0.141 0.000 3.202 125 A HA 0.517 4.837 4.320 0.000 0.000 0.258 125 A C 1.086 178.695 177.584 0.042 0.000 1.572 125 A CA 0.704 52.774 52.037 0.055 0.000 1.241 125 A CB -1.059 17.948 19.000 0.012 0.000 1.127 125 A HN 1.572 nan 8.150 nan 0.000 0.648 126 c N 0.978 119.616 118.600 0.064 0.000 2.597 126 c HA 0.132 4.702 4.570 0.000 0.000 0.412 126 c C 1.994 176.096 174.090 0.020 0.000 1.348 126 c CA 0.819 57.178 56.329 0.050 0.000 1.769 126 c CB -0.257 42.282 42.510 0.049 0.000 2.641 126 c HN 0.863 nan 8.230 nan 0.000 0.612 127 S N 0.059 115.775 115.700 0.028 0.000 2.614 127 S HA -0.001 4.469 4.470 0.000 0.000 0.230 127 S C 1.113 175.721 174.600 0.012 0.000 0.952 127 S CA 0.372 58.582 58.200 0.016 0.000 0.949 127 S CB -0.397 62.820 63.200 0.028 0.000 0.786 127 S HN 0.957 nan 8.310 nan 0.000 0.478 128 T N -2.259 112.302 114.554 0.011 0.000 3.031 128 T HA 0.099 4.450 4.350 0.000 0.000 0.254 128 T C 0.398 175.102 174.700 0.008 0.000 1.060 128 T CA 0.486 62.590 62.100 0.008 0.000 1.135 128 T CB -0.659 68.212 68.868 0.004 0.000 0.896 128 T HN 0.335 nan 8.240 nan 0.000 0.472 129 D N 1.803 122.205 120.400 0.004 0.000 3.278 129 D HA -0.125 4.515 4.640 0.000 0.000 0.233 129 D C -1.010 175.302 176.300 0.019 0.000 1.149 129 D CA 0.376 54.379 54.000 0.005 0.000 0.957 129 D CB -1.058 39.746 40.800 0.007 0.000 0.913 129 D HN 0.414 nan 8.370 nan 0.000 0.409 130 K N 3.216 123.628 120.400 0.021 0.000 2.249 130 K HA 0.480 4.800 4.320 0.000 0.000 0.280 130 K C -1.547 175.075 176.600 0.037 0.000 1.033 130 K CA -1.025 55.277 56.287 0.025 0.000 0.946 130 K CB 0.944 33.455 32.500 0.019 0.000 1.005 130 K HN 0.380 nan 8.250 nan 0.000 0.469 131 P HA 0.145 nan 4.420 nan 0.000 0.270 131 P C -0.099 177.231 177.300 0.050 0.000 1.227 131 P CA -0.288 62.845 63.100 0.055 0.000 0.788 131 P CB 0.210 31.941 31.700 0.051 0.000 0.926 132 c N -2.569 116.067 118.600 0.059 0.000 3.323 132 c HA 0.938 5.508 4.570 0.000 0.000 0.324 132 c C 0.561 174.676 174.090 0.042 0.000 1.428 132 c CA 0.235 56.593 56.329 0.048 0.000 1.368 132 c CB 0.910 43.453 42.510 0.056 0.000 1.731 132 c HN 1.016 nan 8.230 nan 0.000 0.455 133 G N 0.218 109.035 108.800 0.028 0.000 2.642 133 G HA2 0.276 4.237 3.960 0.000 0.000 0.231 133 G HA3 0.276 4.237 3.960 0.000 0.000 0.231 133 G C 0.640 175.546 174.900 0.010 0.000 1.338 133 G CA 1.314 46.423 45.100 0.015 0.000 0.883 133 G HN 2.229 nan 8.290 nan 0.000 0.570 134 K N -1.270 119.129 120.400 -0.001 0.000 2.052 134 K HA -0.218 4.102 4.320 0.000 0.000 0.215 134 K C 2.039 178.644 176.600 0.007 0.000 1.053 134 K CA 2.842 59.127 56.287 -0.003 0.000 0.934 134 K CB -0.938 31.553 32.500 -0.015 0.000 0.717 134 K HN 0.720 nan 8.250 nan 0.000 0.450 135 D N -0.911 119.498 120.400 0.016 0.000 2.336 135 D HA 0.253 4.893 4.640 0.000 0.000 0.229 135 D C 0.776 177.092 176.300 0.026 0.000 1.061 135 D CA 0.861 54.876 54.000 0.025 0.000 0.875 135 D CB 0.380 41.205 40.800 0.041 0.000 0.904 135 D HN 0.528 nan 8.370 nan 0.000 0.525 136 A N -0.583 122.250 122.820 0.023 0.000 2.616 136 A HA 0.545 4.865 4.320 0.000 0.000 0.294 136 A C 1.339 178.931 177.584 0.014 0.000 1.091 136 A CA 0.129 52.179 52.037 0.022 0.000 0.971 136 A CB 0.014 19.031 19.000 0.028 0.000 1.222 136 A HN 0.066 nan 8.150 nan 0.000 0.521 137 G N -0.926 107.880 108.800 0.010 0.000 2.160 137 G HA2 0.131 4.092 3.960 0.000 0.000 0.251 137 G HA3 0.131 4.092 3.960 0.000 0.000 0.251 137 G C 1.453 176.355 174.900 0.004 0.000 1.008 137 G CA 0.719 45.822 45.100 0.006 0.000 0.724 137 G HN 2.204 nan 8.290 nan 0.000 0.514 138 G N -0.982 107.821 108.800 0.005 0.000 2.198 138 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 138 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 138 G C 0.464 175.368 174.900 0.006 0.000 1.025 138 G CA 1.309 46.411 45.100 0.004 0.000 0.769 138 G HN 1.429 nan 8.290 nan 0.000 0.507 139 R N -0.520 119.986 120.500 0.010 0.000 2.734 139 R HA 0.397 4.737 4.340 0.000 0.000 0.266 139 R C -0.017 176.292 176.300 0.015 0.000 1.044 139 R CA 0.109 56.216 56.100 0.011 0.000 1.128 139 R CB 0.415 30.724 30.300 0.015 0.000 1.010 139 R HN 0.133 nan 8.270 nan 0.000 0.461 140 V N 3.976 123.897 119.914 0.012 0.000 2.555 140 V HA 0.244 4.364 4.120 0.000 0.000 0.302 140 V C 0.096 176.202 176.094 0.021 0.000 1.038 140 V CA -0.928 61.381 62.300 0.014 0.000 0.887 140 V CB 1.678 33.502 31.823 0.001 0.000 0.991 140 V HN 0.923 nan 8.190 nan 0.000 0.434 141 c N 3.270 121.893 118.600 0.038 0.000 2.657 141 c HA 0.460 5.030 4.570 0.000 0.000 0.404 141 c C 1.372 175.465 174.090 0.005 0.000 1.291 141 c CA -0.245 56.124 56.329 0.066 0.000 2.218 141 c CB 0.205 42.797 42.510 0.137 0.000 2.687 141 c HN 1.041 nan 8.230 nan 0.000 0.634 142 T N -0.649 113.899 114.554 -0.010 0.000 2.824 142 T HA 0.296 4.646 4.350 0.000 0.000 0.277 142 T C 0.366 174.797 174.700 -0.449 0.000 0.975 142 T CA -0.266 61.750 62.100 -0.139 0.000 0.966 142 T CB 0.095 68.913 68.868 -0.083 0.000 1.054 142 T HN 0.805 nan 8.240 nan 0.000 0.533 143 N N 0.414 118.843 118.700 -0.452 0.000 2.713 143 N HA -0.256 4.484 4.740 0.000 0.000 0.251 143 N C 0.387 175.561 175.510 -0.560 0.000 1.117 143 N CA 0.857 53.522 53.050 -0.640 0.000 0.770 143 N CB -1.565 36.209 38.487 -1.188 0.000 1.137 143 N HN 0.905 nan 8.380 nan 0.000 0.566 144 N N -2.339 116.169 118.700 -0.320 0.000 2.782 144 N HA -0.224 4.516 4.740 0.000 0.000 0.251 144 N C -1.109 174.369 175.510 -0.053 0.000 1.101 144 N CA 0.860 53.823 53.050 -0.146 0.000 0.764 144 N CB -1.225 37.203 38.487 -0.098 0.000 1.122 144 N HN 0.479 nan 8.380 nan 0.000 0.561 145 Y N 0.276 120.562 120.300 -0.023 0.000 2.702 145 Y HA 0.061 4.612 4.550 0.000 0.000 0.336 145 Y C 1.520 177.407 175.900 -0.021 0.000 1.235 145 Y CA -0.743 57.334 58.100 -0.039 0.000 1.492 145 Y CB 0.237 38.656 38.460 -0.069 0.000 1.308 145 Y HN 0.117 nan 8.280 nan 0.000 0.589 146 c N 2.714 121.415 118.600 0.168 0.000 2.637 146 c HA 0.198 4.768 4.570 0.000 0.000 0.418 146 c C 0.723 174.894 174.090 0.135 0.000 1.319 146 c CA -1.165 55.242 56.329 0.131 0.000 1.949 146 c CB -0.347 42.255 42.510 0.153 0.000 2.639 146 c HN 0.915 nan 8.230 nan 0.000 0.594 147 c N 5.465 124.138 118.600 0.123 0.000 2.246 147 c HA 0.515 5.085 4.570 0.000 0.000 0.329 147 c C 1.027 175.207 174.090 0.150 0.000 1.221 147 c CA -0.359 56.047 56.329 0.129 0.000 1.697 147 c CB -1.329 41.228 42.510 0.080 0.000 2.312 147 c HN 1.092 nan 8.230 nan 0.000 0.509 148 S N 4.625 120.475 115.700 0.250 0.000 2.580 148 S HA 0.250 4.720 4.470 0.000 0.000 0.261 148 S C 1.121 175.747 174.600 0.043 0.000 1.366 148 S CA 0.536 58.852 58.200 0.194 0.000 0.996 148 S CB 0.606 63.965 63.200 0.265 0.000 0.902 148 S HN 1.101 nan 8.310 nan 0.000 0.566 149 K N -0.221 120.116 120.400 -0.105 0.000 2.611 149 K HA 0.136 4.456 4.320 0.000 0.000 0.193 149 K C 0.539 176.742 176.600 -0.661 0.000 1.026 149 K CA 0.500 56.550 56.287 -0.395 0.000 1.063 149 K CB -1.171 31.005 32.500 -0.540 0.000 0.839 149 K HN 0.866 nan 8.250 nan 0.000 0.505 150 W N -1.288 120.022 121.300 0.016 0.000 2.304 150 W HA 0.358 5.018 4.660 0.000 0.000 0.326 150 W C 0.946 177.485 176.519 0.034 0.000 0.920 150 W CA -0.170 57.184 57.345 0.015 0.000 1.518 150 W CB 0.594 30.054 29.460 -0.001 0.000 1.112 150 W HN 0.398 nan 8.180 nan 0.000 0.528 151 G N 1.845 110.757 108.800 0.186 0.000 2.370 151 G HA2 -0.081 3.880 3.960 0.000 0.000 0.268 151 G HA3 -0.081 3.880 3.960 0.000 0.000 0.268 151 G C -0.397 174.601 174.900 0.163 0.000 1.122 151 G CA 0.128 45.314 45.100 0.143 0.000 0.963 151 G HN 0.036 nan 8.290 nan 0.000 0.500 152 S N -1.053 114.772 115.700 0.207 0.000 2.572 152 S HA 0.568 5.039 4.470 0.000 0.000 0.274 152 S C 0.309 175.021 174.600 0.186 0.000 1.150 152 S CA -0.476 57.852 58.200 0.214 0.000 0.944 152 S CB 1.647 65.033 63.200 0.311 0.000 1.071 152 S HN 0.753 nan 8.310 nan 0.000 0.479 153 c N 2.526 121.145 118.600 0.033 0.000 2.605 153 c HA 0.929 5.500 4.570 0.000 0.000 0.404 153 c C 1.243 175.061 174.090 -0.453 0.000 1.284 153 c CA 0.048 56.333 56.329 -0.074 0.000 2.199 153 c CB -0.231 42.284 42.510 0.008 0.000 2.647 153 c HN 1.141 nan 8.230 nan 0.000 0.604 154 G N 1.442 109.896 108.800 -0.578 0.000 2.327 154 G HA2 0.446 4.406 3.960 0.000 0.000 0.291 154 G HA3 0.446 4.406 3.960 0.000 0.000 0.291 154 G C -1.795 172.794 174.900 -0.517 0.000 1.290 154 G CA -0.674 43.835 45.100 -0.986 0.000 0.857 154 G HN 0.634 nan 8.290 nan 0.000 0.520 155 I N 0.363 120.716 120.570 -0.362 0.000 2.689 155 I HA 0.779 4.949 4.170 0.000 0.000 0.299 155 I C 0.673 176.893 176.117 0.171 0.000 1.059 155 I CA 0.101 61.395 61.300 -0.010 0.000 1.055 155 I CB 1.999 39.995 38.000 -0.006 0.000 1.243 155 I HN 1.661 nan 8.210 nan 0.000 0.425 156 G N 5.181 114.094 108.800 0.188 0.000 2.293 156 G HA2 -0.025 3.935 3.960 0.000 0.000 0.282 156 G HA3 -0.025 3.935 3.960 0.000 0.000 0.282 156 G C -2.931 172.052 174.900 0.138 0.000 1.299 156 G CA -0.596 44.606 45.100 0.170 0.000 1.018 156 G HN 0.366 nan 8.290 nan 0.000 0.478 157 P HA 0.112 nan 4.420 nan 0.000 0.214 157 P C 1.991 179.289 177.300 -0.002 0.000 1.162 157 P CA 2.083 65.205 63.100 0.035 0.000 0.871 157 P CB -0.133 31.576 31.700 0.016 0.000 0.783 158 G N -2.292 106.455 108.800 -0.089 0.000 2.625 158 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 158 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 158 G C 0.611 175.295 174.900 -0.359 0.000 1.132 158 G CA 0.534 45.493 45.100 -0.235 0.000 0.782 158 G HN 0.252 nan 8.290 nan 0.000 0.538 159 Y N -1.227 119.104 120.300 0.051 0.000 2.467 159 Y HA 0.345 4.895 4.550 0.000 0.000 0.259 159 Y C 1.396 177.318 175.900 0.038 0.000 1.084 159 Y CA -1.114 57.015 58.100 0.048 0.000 1.275 159 Y CB 0.309 38.790 38.460 0.034 0.000 1.208 159 Y HN 0.151 nan 8.280 nan 0.000 0.511 165 Q N 2.210 122.007 119.800 -0.006 0.000 2.049 165 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 165 Q C 0.856 176.859 176.000 0.004 0.000 0.971 165 Q CA 1.545 57.342 55.803 -0.011 0.000 0.833 165 Q CB 0.110 28.841 28.738 -0.011 0.000 0.896 165 Q HN 0.930 nan 8.270 nan 0.000 0.434 166 S N -1.915 113.798 115.700 0.021 0.000 2.570 166 S HA 0.729 5.199 4.470 0.000 0.000 0.270 166 S C -0.196 174.425 174.600 0.035 0.000 1.149 166 S CA -0.346 57.867 58.200 0.021 0.000 0.837 166 S CB 2.292 65.501 63.200 0.015 0.000 1.124 166 S HN 0.545 nan 8.310 nan 0.000 0.465 167 G N 0.187 109.003 108.800 0.026 0.000 2.396 167 G HA2 0.338 4.298 3.960 0.000 0.000 0.254 167 G HA3 0.338 4.298 3.960 0.000 0.000 0.254 167 G C 0.251 175.170 174.900 0.031 0.000 1.248 167 G CA -0.151 44.968 45.100 0.032 0.000 1.033 167 G HN 1.913 nan 8.290 nan 0.000 0.502 168 G N -0.087 108.737 108.800 0.041 0.000 3.180 168 G HA2 0.420 4.380 3.960 0.000 0.000 0.252 168 G HA3 0.420 4.380 3.960 0.000 0.000 0.252 168 G C 0.936 175.863 174.900 0.045 0.000 0.871 168 G CA 0.949 46.071 45.100 0.037 0.000 1.979 168 G HN 0.954 nan 8.290 nan 0.000 0.624 169 c N 0.381 119.004 118.600 0.038 0.000 2.776 169 c HA 0.268 4.838 4.570 0.000 0.000 0.300 169 c C 0.736 174.844 174.090 0.029 0.000 1.462 169 c CA -0.626 55.725 56.329 0.037 0.000 2.246 169 c CB 0.698 43.224 42.510 0.026 0.000 2.203 169 c HN 0.610 nan 8.230 nan 0.000 0.701 170 D N 0.000 120.415 120.400 0.025 0.000 6.856 170 D HA 0.000 4.640 4.640 0.000 0.000 0.175 170 D CA 0.000 54.012 54.000 0.019 0.000 0.868 170 D CB 0.000 40.812 40.800 0.021 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683