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_E 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 0.000 176.230 176.300 -0.117 0.000 0.893 2 R CA 0.000 55.975 56.100 -0.209 0.000 0.921 2 R CB 0.000 30.174 30.300 -0.210 0.000 0.687 3 c N -1.658 116.869 118.600 -0.120 0.000 3.285 3 c HA 0.958 5.528 4.570 0.000 0.000 0.320 3 c C 1.062 175.120 174.090 -0.053 0.000 1.411 3 c CA 0.210 56.505 56.329 -0.057 0.000 1.429 3 c CB 1.245 43.742 42.510 -0.022 0.000 1.812 3 c HN 1.324 nan 8.230 nan 0.000 0.454 4 G N 0.380 109.162 108.800 -0.031 0.000 2.564 4 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 4 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 4 G C 0.667 175.548 174.900 -0.031 0.000 1.242 4 G CA 1.001 46.084 45.100 -0.028 0.000 0.951 4 G HN 1.343 nan 8.290 nan 0.000 0.564 5 E N -0.347 119.836 120.200 -0.030 0.000 2.160 5 E HA -0.181 4.169 4.350 0.000 0.000 0.195 5 E C 2.409 178.993 176.600 -0.027 0.000 0.991 5 E CA 1.837 58.222 56.400 -0.024 0.000 0.810 5 E CB -0.098 29.589 29.700 -0.022 0.000 0.742 5 E HN 0.518 nan 8.360 nan 0.000 0.466 6 Q N -1.114 118.662 119.800 -0.040 0.000 2.444 6 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 6 Q C 0.592 176.554 176.000 -0.063 0.000 0.948 6 Q CA 0.897 56.670 55.803 -0.050 0.000 0.946 6 Q CB 1.074 29.769 28.738 -0.071 0.000 1.027 6 Q HN 0.205 nan 8.270 nan 0.000 0.513 7 G N -1.133 107.634 108.800 -0.055 0.000 4.917 7 G HA2 0.286 4.246 3.960 0.000 0.000 0.244 7 G HA3 0.286 4.246 3.960 0.000 0.000 0.244 7 G C -0.430 174.452 174.900 -0.030 0.000 1.072 7 G CA -0.437 44.632 45.100 -0.050 0.000 0.850 7 G HN -0.027 nan 8.290 nan 0.000 0.559 8 S N 1.065 116.752 115.700 -0.021 0.000 3.581 8 S HA -0.233 4.237 4.470 0.000 0.000 0.354 8 S C 1.191 175.785 174.600 -0.010 0.000 1.059 8 S CA 0.812 59.005 58.200 -0.012 0.000 1.060 8 S CB -1.245 61.950 63.200 -0.007 0.000 0.908 8 S HN 0.923 nan 8.310 nan 0.000 0.475 9 N N -2.474 116.218 118.700 -0.014 0.000 2.753 9 N HA -0.191 4.549 4.740 0.000 0.000 0.251 9 N C 0.032 175.536 175.510 -0.009 0.000 1.097 9 N CA 1.469 54.512 53.050 -0.011 0.000 0.786 9 N CB -1.137 37.346 38.487 -0.007 0.000 1.137 9 N HN 0.609 nan 8.380 nan 0.000 0.566 10 M N 1.178 120.770 119.600 -0.012 0.000 2.252 10 M HA 0.049 4.529 4.480 0.000 0.000 0.321 10 M C 0.629 176.925 176.300 -0.006 0.000 1.070 10 M CA 1.085 56.380 55.300 -0.009 0.000 1.143 10 M CB 0.408 32.999 32.600 -0.014 0.000 1.498 10 M HN 0.036 nan 8.290 nan 0.000 0.445 11 E N 1.013 121.213 120.200 0.000 0.000 2.244 11 E HA 0.420 4.770 4.350 0.000 0.000 0.266 11 E C -1.164 175.440 176.600 0.007 0.000 0.914 11 E CA -0.981 55.422 56.400 0.006 0.000 0.794 11 E CB 1.362 31.069 29.700 0.011 0.000 1.210 11 E HN 0.611 nan 8.360 nan 0.000 0.414 12 c N 2.987 121.593 118.600 0.010 0.000 2.534 12 c HA 0.369 4.939 4.570 0.000 0.000 0.385 12 c C -1.752 172.344 174.090 0.010 0.000 1.264 12 c CA -1.225 55.109 56.329 0.007 0.000 2.342 12 c CB -0.553 41.959 42.510 0.004 0.000 2.564 12 c HN 0.594 nan 8.230 nan 0.000 0.603 13 P HA 0.163 nan 4.420 nan 0.000 0.274 13 P C -0.429 176.876 177.300 0.007 0.000 1.237 13 P CA 0.145 63.249 63.100 0.007 0.000 0.793 13 P CB 0.173 31.874 31.700 0.001 0.000 0.977 14 N N 0.512 119.219 118.700 0.012 0.000 2.725 14 N HA -0.213 4.527 4.740 0.000 0.000 0.249 14 N C -0.145 175.380 175.510 0.026 0.000 1.103 14 N CA 0.587 53.644 53.050 0.011 0.000 0.707 14 N CB -1.751 36.735 38.487 -0.000 0.000 1.043 14 N HN 0.489 nan 8.380 nan 0.000 0.553 15 N N -2.586 116.142 118.700 0.047 0.000 2.753 15 N HA -0.191 4.549 4.740 0.000 0.000 0.251 15 N C -0.549 174.985 175.510 0.041 0.000 1.097 15 N CA 0.959 54.049 53.050 0.067 0.000 0.786 15 N CB -0.726 37.825 38.487 0.106 0.000 1.137 15 N HN 0.280 nan 8.380 nan 0.000 0.566 16 L N 0.760 121.990 121.223 0.013 0.000 2.499 16 L HA 0.014 4.354 4.340 0.000 0.000 0.281 16 L C 1.080 177.948 176.870 -0.003 0.000 1.234 16 L CA 0.071 54.901 54.840 -0.017 0.000 0.839 16 L CB 0.124 42.148 42.059 -0.058 0.000 1.104 16 L HN 0.169 nan 8.230 nan 0.000 0.500 17 c N 1.310 119.905 118.600 -0.007 0.000 2.388 17 c HA 0.296 4.866 4.570 0.000 0.000 0.362 17 c C 0.592 174.733 174.090 0.086 0.000 1.266 17 c CA -1.183 55.163 56.329 0.028 0.000 2.028 17 c CB 0.602 43.121 42.510 0.016 0.000 2.440 17 c HN 0.861 nan 8.230 nan 0.000 0.547 18 c N 4.951 123.592 118.600 0.069 0.000 2.373 18 c HA 0.493 5.063 4.570 0.000 0.000 0.354 18 c C 1.100 175.241 174.090 0.086 0.000 1.249 18 c CA -0.156 56.229 56.329 0.094 0.000 1.784 18 c CB -1.408 41.122 42.510 0.034 0.000 2.408 18 c HN 1.078 nan 8.230 nan 0.000 0.542 19 S N 4.632 120.431 115.700 0.164 0.000 2.596 19 S HA 0.092 4.562 4.470 0.000 0.000 0.260 19 S C 1.232 175.775 174.600 -0.095 0.000 1.336 19 S CA 0.160 58.355 58.200 -0.009 0.000 0.993 19 S CB 0.586 63.728 63.200 -0.096 0.000 0.923 19 S HN 0.903 nan 8.310 nan 0.000 0.567 20 Q N -0.122 119.515 119.800 -0.272 0.000 2.297 20 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 20 Q C 0.735 176.517 176.000 -0.362 0.000 0.981 20 Q CA 1.759 57.337 55.803 -0.376 0.000 0.876 20 Q CB -0.705 27.692 28.738 -0.569 0.000 0.921 20 Q HN 0.881 nan 8.270 nan 0.000 0.446 21 Y N 0.226 120.548 120.300 0.036 0.000 2.466 21 Y HA 0.349 4.899 4.550 0.000 0.000 0.272 21 Y C 1.360 177.300 175.900 0.067 0.000 1.169 21 Y CA 0.049 58.213 58.100 0.108 0.000 1.285 21 Y CB 0.648 39.233 38.460 0.208 0.000 1.078 21 Y HN 0.292 nan 8.280 nan 0.000 0.523 22 G N -0.424 108.438 108.800 0.103 0.000 2.204 22 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 22 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 22 G C -0.648 174.090 174.900 -0.271 0.000 1.062 22 G CA -0.438 44.611 45.100 -0.085 0.000 0.798 22 G HN 0.340 nan 8.290 nan 0.000 0.496 23 Y N -1.425 118.971 120.300 0.159 0.000 2.562 23 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 23 Y C 0.911 176.972 175.900 0.268 0.000 1.025 23 Y CA -1.102 57.123 58.100 0.207 0.000 1.082 23 Y CB 1.586 40.208 38.460 0.269 0.000 1.264 23 Y HN 0.258 nan 8.280 nan 0.000 0.478 24 c N 1.816 120.584 118.600 0.279 0.000 2.330 24 c HA 0.907 5.477 4.570 0.000 0.000 0.344 24 c C 0.770 174.663 174.090 -0.328 0.000 1.273 24 c CA -0.126 56.232 56.329 0.048 0.000 1.879 24 c CB -0.211 42.302 42.510 0.004 0.000 2.376 24 c HN 1.019 nan 8.230 nan 0.000 0.534 25 G N 2.539 110.945 108.800 -0.657 0.000 2.494 25 G HA2 0.624 4.584 3.960 0.000 0.000 0.308 25 G HA3 0.624 4.584 3.960 0.000 0.000 0.308 25 G C -1.870 172.664 174.900 -0.610 0.000 1.263 25 G CA -0.391 44.006 45.100 -1.170 0.000 0.840 25 G HN 0.541 nan 8.290 nan 0.000 0.479 26 M N -0.290 119.047 119.600 -0.437 0.000 2.550 26 M HA 0.780 5.260 4.480 0.000 0.000 0.292 26 M C 0.081 176.439 176.300 0.096 0.000 1.221 26 M CA 0.602 55.861 55.300 -0.070 0.000 0.873 26 M CB 1.574 34.156 32.600 -0.030 0.000 1.727 26 M HN 2.615 nan 8.290 nan 0.000 0.459 27 G N 1.605 110.491 108.800 0.143 0.000 2.592 27 G HA2 0.097 4.057 3.960 0.000 0.000 0.684 27 G HA3 0.097 4.057 3.960 0.000 0.000 0.684 27 G C 0.273 175.119 174.900 -0.089 0.000 1.291 27 G CA -0.144 45.069 45.100 0.189 0.000 0.891 27 G HN 1.482 nan 8.290 nan 0.000 0.544 28 G N -0.823 107.911 108.800 -0.110 0.000 2.450 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 28 G C 1.188 175.875 174.900 -0.355 0.000 1.130 28 G CA 1.924 46.735 45.100 -0.481 0.000 0.760 28 G HN 0.739 nan 8.290 nan 0.000 0.557 29 D N -0.879 119.411 120.400 -0.184 0.000 2.310 29 D HA -0.006 4.634 4.640 0.000 0.000 0.212 29 D C 1.570 177.572 176.300 -0.496 0.000 0.965 29 D CA 0.766 54.583 54.000 -0.305 0.000 0.879 29 D CB 0.001 40.605 40.800 -0.326 0.000 0.921 29 D HN 0.533 nan 8.370 nan 0.000 0.510 30 Y N -1.268 118.912 120.300 -0.200 0.000 2.594 30 Y HA 0.127 4.677 4.550 0.000 0.000 0.283 30 Y C 2.268 177.996 175.900 -0.286 0.000 1.140 30 Y CA 0.103 58.100 58.100 -0.172 0.000 1.261 30 Y CB -0.006 38.394 38.460 -0.100 0.000 1.358 30 Y HN -0.055 nan 8.280 nan 0.000 0.513 31 c N 0.133 118.529 118.600 -0.340 0.000 2.673 31 c HA 0.389 4.959 4.570 0.000 0.000 0.264 31 c C 1.892 175.449 174.090 -0.888 0.000 1.304 31 c CA 0.276 56.241 56.329 -0.608 0.000 1.727 31 c CB -1.319 40.716 42.510 -0.792 0.000 1.932 31 c HN 0.579 nan 8.230 nan 0.000 0.563 32 G N 0.184 108.437 108.800 -0.910 0.000 2.783 32 G HA2 0.217 4.177 3.960 0.000 0.000 0.182 32 G HA3 0.217 4.177 3.960 0.000 0.000 0.182 32 G C -0.197 174.562 174.900 -0.235 0.000 1.516 32 G CA -0.425 44.321 45.100 -0.591 0.000 1.079 32 G HN 0.411 nan 8.290 nan 0.000 0.573 33 K N 0.307 120.630 120.400 -0.128 0.000 2.504 33 K HA 0.254 4.574 4.320 0.000 0.000 0.278 33 K C 1.124 177.639 176.600 -0.142 0.000 1.025 33 K CA 1.129 57.363 56.287 -0.088 0.000 1.093 33 K CB -0.325 32.141 32.500 -0.057 0.000 0.873 33 K HN 1.210 nan 8.250 nan 0.000 0.483 34 G N 2.873 111.601 108.800 -0.119 0.000 2.179 34 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 34 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 34 G C 0.358 175.172 174.900 -0.145 0.000 0.977 34 G CA 0.023 45.033 45.100 -0.150 0.000 0.641 34 G HN 0.843 nan 8.290 nan 0.000 0.533 35 c N 0.926 119.448 118.600 -0.130 0.000 2.596 35 c HA 0.427 4.997 4.570 0.000 0.000 0.414 35 c C 1.995 176.046 174.090 -0.065 0.000 1.396 35 c CA 1.143 57.410 56.329 -0.104 0.000 1.698 35 c CB 0.221 42.662 42.510 -0.115 0.000 2.572 35 c HN 0.641 nan 8.230 nan 0.000 0.604 36 Q N 3.184 122.955 119.800 -0.048 0.000 2.324 36 Q HA 0.168 4.509 4.340 0.000 0.000 0.207 36 Q C 0.539 176.527 176.000 -0.021 0.000 0.928 36 Q CA 0.746 56.528 55.803 -0.035 0.000 0.890 36 Q CB 0.170 28.887 28.738 -0.034 0.000 1.001 36 Q HN 0.967 nan 8.270 nan 0.000 0.517 37 N N -1.822 116.870 118.700 -0.013 0.000 3.179 37 N HA 0.425 5.165 4.740 0.000 0.000 0.250 37 N C -0.171 175.339 175.510 0.001 0.000 1.507 37 N CA -0.254 52.791 53.050 -0.007 0.000 0.883 37 N CB 1.383 39.866 38.487 -0.006 0.000 1.435 37 N HN 0.112 nan 8.380 nan 0.000 0.532 38 G N -0.170 108.633 108.800 0.005 0.000 2.584 38 G HA2 0.054 4.015 3.960 0.000 0.000 0.229 38 G HA3 0.054 4.015 3.960 0.000 0.000 0.229 38 G C -0.070 174.843 174.900 0.021 0.000 1.320 38 G CA 0.050 45.161 45.100 0.020 0.000 0.891 38 G HN 1.333 nan 8.290 nan 0.000 0.573 39 A N -0.453 122.394 122.820 0.045 0.000 3.029 39 A HA 0.471 4.791 4.320 0.000 0.000 0.251 39 A C 1.133 178.776 177.584 0.098 0.000 1.749 39 A CA 0.883 52.965 52.037 0.075 0.000 1.386 39 A CB -1.368 17.700 19.000 0.112 0.000 1.043 39 A HN 1.573 nan 8.150 nan 0.000 0.638 40 c N 0.319 118.951 118.600 0.054 0.000 2.611 40 c HA -0.020 4.550 4.570 0.000 0.000 0.416 40 c C 1.455 175.669 174.090 0.207 0.000 1.366 40 c CA -0.355 56.003 56.329 0.048 0.000 1.761 40 c CB -0.898 41.625 42.510 0.021 0.000 2.619 40 c HN 0.842 nan 8.230 nan 0.000 0.606 41 W N 1.463 122.775 121.300 0.020 0.000 2.363 41 W HA -0.007 4.653 4.660 0.000 0.000 0.296 41 W C 1.344 177.874 176.519 0.017 0.000 1.212 41 W CA 0.788 58.142 57.345 0.016 0.000 1.260 41 W CB -1.302 28.170 29.460 0.019 0.000 1.131 41 W HN 0.496 nan 8.180 nan 0.000 0.530 42 T N 1.676 116.382 114.554 0.254 0.000 2.747 42 T HA 0.274 4.624 4.350 0.000 0.000 0.301 42 T C 0.278 175.066 174.700 0.145 0.000 0.952 42 T CA -0.222 61.979 62.100 0.168 0.000 0.983 42 T CB 0.802 69.752 68.868 0.136 0.000 0.930 42 T HN -0.262 nan 8.240 nan 0.000 0.494 43 S N 4.312 120.108 115.700 0.160 0.000 2.560 43 S HA 0.118 4.588 4.470 0.000 0.000 0.284 43 S C 0.803 175.508 174.600 0.175 0.000 1.327 43 S CA -0.545 57.751 58.200 0.160 0.000 1.055 43 S CB 0.368 63.692 63.200 0.208 0.000 0.868 43 S HN 0.424 nan 8.310 nan 0.000 0.506 44 K N 2.404 122.862 120.400 0.096 0.000 2.258 44 K HA 0.254 4.574 4.320 0.000 0.000 0.264 44 K C 0.313 176.934 176.600 0.036 0.000 1.007 44 K CA -0.364 55.955 56.287 0.053 0.000 0.941 44 K CB 0.324 32.831 32.500 0.011 0.000 0.966 44 K HN 0.430 nan 8.250 nan 0.000 0.480 45 R N 0.398 120.877 120.500 -0.036 0.000 2.500 45 R HA 0.406 4.746 4.340 0.000 0.000 0.275 45 R C 0.328 176.576 176.300 -0.086 0.000 1.051 45 R CA -0.452 55.566 56.100 -0.137 0.000 1.088 45 R CB 0.291 30.488 30.300 -0.170 0.000 1.063 45 R HN 0.976 nan 8.270 nan 0.000 0.511 46 c N -2.825 115.715 118.600 -0.100 0.000 3.320 46 c HA 0.860 5.431 4.570 0.000 0.000 0.335 46 c C 0.666 174.722 174.090 -0.056 0.000 1.430 46 c CA -0.111 56.184 56.329 -0.055 0.000 1.271 46 c CB 0.958 43.452 42.510 -0.026 0.000 1.609 46 c HN 1.078 nan 8.230 nan 0.000 0.457 47 G N 1.376 110.154 108.800 -0.036 0.000 2.562 47 G HA2 -0.050 3.910 3.960 0.000 0.000 0.250 47 G HA3 -0.050 3.910 3.960 0.000 0.000 0.250 47 G C 0.950 175.829 174.900 -0.035 0.000 1.269 47 G CA 1.099 46.180 45.100 -0.031 0.000 0.919 47 G HN 2.577 nan 8.290 nan 0.000 0.574 48 S N -1.037 114.644 115.700 -0.031 0.000 2.399 48 S HA -0.123 4.347 4.470 0.000 0.000 0.231 48 S C 2.019 176.600 174.600 -0.031 0.000 1.022 48 S CA 2.232 60.415 58.200 -0.027 0.000 0.983 48 S CB -0.171 63.016 63.200 -0.022 0.000 0.803 48 S HN 0.746 nan 8.310 nan 0.000 0.480 49 Q N 1.151 120.925 119.800 -0.043 0.000 2.488 49 Q HA 0.417 4.757 4.340 0.000 0.000 0.211 49 Q C 1.214 177.174 176.000 -0.066 0.000 0.967 49 Q CA 1.026 56.796 55.803 -0.054 0.000 0.926 49 Q CB -0.104 28.586 28.738 -0.080 0.000 0.992 49 Q HN 0.756 nan 8.270 nan 0.000 0.506 50 A N -0.721 122.062 122.820 -0.061 0.000 2.674 50 A HA 0.569 4.889 4.320 0.000 0.000 0.286 50 A C 0.805 178.366 177.584 -0.038 0.000 0.980 50 A CA -0.027 51.976 52.037 -0.057 0.000 1.028 50 A CB -0.366 18.591 19.000 -0.072 0.000 1.199 50 A HN 0.212 nan 8.150 nan 0.000 0.499 51 G N -0.663 108.118 108.800 -0.031 0.000 2.283 51 G HA2 0.121 4.081 3.960 0.000 0.000 0.280 51 G HA3 0.121 4.081 3.960 0.000 0.000 0.280 51 G C 1.527 176.414 174.900 -0.023 0.000 1.029 51 G CA 1.019 46.105 45.100 -0.024 0.000 0.840 51 G HN 2.279 nan 8.290 nan 0.000 0.505 52 G N -2.001 106.784 108.800 -0.025 0.000 2.159 52 G HA2 0.163 4.123 3.960 0.000 0.000 0.256 52 G HA3 0.163 4.123 3.960 0.000 0.000 0.256 52 G C 0.929 175.816 174.900 -0.021 0.000 0.977 52 G CA 1.090 46.177 45.100 -0.022 0.000 0.652 52 G HN 2.346 nan 8.290 nan 0.000 0.531 53 A N 0.419 123.224 122.820 -0.025 0.000 2.531 53 A HA 0.586 4.906 4.320 0.000 0.000 0.236 53 A C 1.053 178.624 177.584 -0.022 0.000 1.062 53 A CA 1.464 53.487 52.037 -0.024 0.000 0.760 53 A CB 0.124 19.107 19.000 -0.028 0.000 0.995 53 A HN 1.821 nan 8.150 nan 0.000 0.501 54 T N -0.592 113.951 114.554 -0.018 0.000 2.943 54 T HA 0.506 4.856 4.350 0.000 0.000 0.284 54 T C 0.075 174.763 174.700 -0.020 0.000 1.015 54 T CA -0.811 61.279 62.100 -0.016 0.000 1.042 54 T CB 0.762 69.624 68.868 -0.011 0.000 1.055 54 T HN 0.654 nan 8.240 nan 0.000 0.500 55 c N 3.020 121.605 118.600 -0.025 0.000 2.605 55 c HA 0.593 5.163 4.570 0.000 0.000 0.404 55 c C 1.759 175.828 174.090 -0.034 0.000 1.284 55 c CA -0.586 55.719 56.329 -0.039 0.000 2.199 55 c CB -0.091 42.378 42.510 -0.068 0.000 2.647 55 c HN 1.116 nan 8.230 nan 0.000 0.604 56 T N -0.236 114.297 114.554 -0.035 0.000 2.788 56 T HA 0.296 4.647 4.350 0.000 0.000 0.280 56 T C 0.360 175.045 174.700 -0.025 0.000 0.984 56 T CA -0.280 61.808 62.100 -0.021 0.000 0.972 56 T CB 0.083 68.942 68.868 -0.016 0.000 1.039 56 T HN 0.784 nan 8.240 nan 0.000 0.530 57 N N 0.652 119.355 118.700 0.005 0.000 2.741 57 N HA -0.199 4.541 4.740 0.000 0.000 0.251 57 N C -0.171 175.386 175.510 0.079 0.000 1.112 57 N CA 0.769 53.842 53.050 0.038 0.000 0.750 57 N CB -1.743 36.767 38.487 0.038 0.000 1.119 57 N HN 0.742 nan 8.380 nan 0.000 0.561 58 N N -1.073 117.658 118.700 0.052 0.000 2.708 58 N HA -0.209 4.531 4.740 0.000 0.000 0.249 58 N C -0.622 174.939 175.510 0.085 0.000 1.097 58 N CA 1.306 54.408 53.050 0.087 0.000 0.710 58 N CB -0.821 37.745 38.487 0.131 0.000 1.032 58 N HN 0.677 nan 8.380 nan 0.000 0.551 59 Q N -0.533 119.179 119.800 -0.146 0.000 2.382 59 Q HA 0.334 4.674 4.340 0.000 0.000 0.229 59 Q C 0.186 176.024 176.000 -0.269 0.000 1.006 59 Q CA -0.051 55.413 55.803 -0.565 0.000 0.916 59 Q CB 0.968 29.328 28.738 -0.631 0.000 1.235 59 Q HN 0.278 nan 8.270 nan 0.000 0.512 60 c N 0.901 119.329 118.600 -0.287 0.000 2.452 60 c HA 0.235 4.805 4.570 0.000 0.000 0.379 60 c C 0.488 174.595 174.090 0.028 0.000 1.275 60 c CA -1.015 55.301 56.329 -0.021 0.000 2.056 60 c CB 0.105 42.681 42.510 0.111 0.000 2.506 60 c HN 0.788 nan 8.230 nan 0.000 0.560 61 c N 5.134 123.765 118.600 0.051 0.000 2.303 61 c HA 0.502 5.072 4.570 0.000 0.000 0.341 61 c C 1.063 175.208 174.090 0.091 0.000 1.244 61 c CA -0.206 56.169 56.329 0.076 0.000 1.765 61 c CB -1.365 41.160 42.510 0.026 0.000 2.379 61 c HN 1.069 nan 8.230 nan 0.000 0.530 62 S N 4.535 120.326 115.700 0.152 0.000 2.608 62 S HA 0.098 4.568 4.470 0.000 0.000 0.261 62 S C 1.233 175.791 174.600 -0.069 0.000 1.314 62 S CA 0.209 58.420 58.200 0.019 0.000 0.992 62 S CB 0.624 63.776 63.200 -0.081 0.000 0.935 62 S HN 0.906 nan 8.310 nan 0.000 0.564 63 Q N 0.012 119.673 119.800 -0.231 0.000 2.248 63 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 63 Q C 0.630 176.413 176.000 -0.362 0.000 0.984 63 Q CA 1.808 57.396 55.803 -0.360 0.000 0.875 63 Q CB -0.725 27.681 28.738 -0.553 0.000 0.910 63 Q HN 0.891 nan 8.270 nan 0.000 0.433 64 Y N 0.146 120.468 120.300 0.036 0.000 2.457 64 Y HA 0.377 4.927 4.550 0.000 0.000 0.263 64 Y C 1.294 177.208 175.900 0.023 0.000 1.164 64 Y CA -0.089 58.064 58.100 0.089 0.000 1.274 64 Y CB 0.671 39.252 38.460 0.201 0.000 1.097 64 Y HN 0.277 nan 8.280 nan 0.000 0.523 65 G N -0.243 108.601 108.800 0.074 0.000 2.212 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.255 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.255 65 G C -0.684 174.077 174.900 -0.231 0.000 1.062 65 G CA -0.393 44.656 45.100 -0.085 0.000 0.815 65 G HN 0.350 nan 8.290 nan 0.000 0.497 66 Y N -1.153 119.234 120.300 0.146 0.000 2.446 66 Y HA 0.582 5.133 4.550 0.000 0.000 0.345 66 Y C 1.017 177.068 175.900 0.251 0.000 0.984 66 Y CA -1.087 57.133 58.100 0.200 0.000 1.058 66 Y CB 1.514 40.145 38.460 0.285 0.000 1.220 66 Y HN 0.272 nan 8.280 nan 0.000 0.455 67 c N 2.387 121.141 118.600 0.257 0.000 2.452 67 c HA 0.860 5.430 4.570 0.000 0.000 0.379 67 c C 0.905 174.869 174.090 -0.210 0.000 1.275 67 c CA 0.045 56.398 56.329 0.041 0.000 2.056 67 c CB -0.446 42.036 42.510 -0.048 0.000 2.506 67 c HN 1.051 nan 8.230 nan 0.000 0.560 68 G N 1.526 110.037 108.800 -0.482 0.000 2.428 68 G HA2 0.628 4.588 3.960 0.000 0.000 0.305 68 G HA3 0.628 4.588 3.960 0.000 0.000 0.305 68 G C -1.917 172.502 174.900 -0.801 0.000 1.260 68 G CA -0.289 44.233 45.100 -0.964 0.000 0.853 68 G HN 0.371 nan 8.290 nan 0.000 0.480 69 F N -0.183 119.541 119.950 -0.376 0.000 2.626 69 F HA 0.828 5.356 4.527 0.000 0.000 0.311 69 F C 0.681 176.512 175.800 0.052 0.000 1.088 69 F CA 0.167 58.127 58.000 -0.068 0.000 0.949 69 F CB 2.109 41.077 39.000 -0.054 0.000 1.322 69 F HN 1.715 nan 8.300 nan 0.000 0.461 70 G N 0.375 109.386 108.800 0.352 0.000 2.541 70 G HA2 0.372 4.332 3.960 0.000 0.000 0.686 70 G HA3 0.372 4.332 3.960 0.000 0.000 0.686 70 G C 0.390 175.440 174.900 0.250 0.000 1.286 70 G CA -0.156 45.095 45.100 0.252 0.000 0.894 70 G HN 1.255 nan 8.290 nan 0.000 0.575 71 A N -0.417 122.501 122.820 0.163 0.000 1.917 71 A HA -0.019 4.302 4.320 0.000 0.000 0.219 71 A C 2.076 179.716 177.584 0.094 0.000 1.182 71 A CA 2.650 54.754 52.037 0.112 0.000 0.633 71 A CB -0.595 18.448 19.000 0.072 0.000 0.819 71 A HN 1.021 nan 8.150 nan 0.000 0.448 72 E N -1.496 118.760 120.200 0.093 0.000 2.209 72 E HA -0.183 4.168 4.350 0.000 0.000 0.196 72 E C 1.464 177.931 176.600 -0.222 0.000 0.993 72 E CA 1.715 58.077 56.400 -0.064 0.000 0.819 72 E CB -0.310 29.320 29.700 -0.116 0.000 0.745 72 E HN 0.871 nan 8.360 nan 0.000 0.477 73 Y N -2.345 117.999 120.300 0.074 0.000 2.464 73 Y HA 0.085 4.635 4.550 0.000 0.000 0.288 73 Y C 2.007 177.938 175.900 0.051 0.000 1.133 73 Y CA 0.304 58.441 58.100 0.062 0.000 1.223 73 Y CB 0.170 38.663 38.460 0.055 0.000 1.187 73 Y HN 0.040 nan 8.280 nan 0.000 0.539 74 c N -0.212 118.525 118.600 0.227 0.000 2.673 74 c HA 0.381 4.951 4.570 0.000 0.000 0.264 74 c C 1.955 176.101 174.090 0.093 0.000 1.304 74 c CA 0.236 56.661 56.329 0.160 0.000 1.727 74 c CB -1.231 41.395 42.510 0.193 0.000 1.932 74 c HN 0.581 nan 8.230 nan 0.000 0.563 75 G N 0.450 109.292 108.800 0.070 0.000 2.928 75 G HA2 0.474 4.435 3.960 0.000 0.000 0.163 75 G HA3 0.474 4.435 3.960 0.000 0.000 0.163 75 G C 0.185 175.089 174.900 0.006 0.000 1.573 75 G CA 0.404 45.526 45.100 0.037 0.000 1.084 75 G HN 0.533 nan 8.290 nan 0.000 0.569 76 A N -1.218 121.596 122.820 -0.010 0.000 2.566 76 A HA 0.456 4.777 4.320 0.000 0.000 0.245 76 A C 1.599 179.143 177.584 -0.068 0.000 1.056 76 A CA 1.427 53.446 52.037 -0.030 0.000 0.757 76 A CB -0.891 18.091 19.000 -0.030 0.000 0.979 76 A HN 2.486 nan 8.150 nan 0.000 0.508 77 G N 0.805 109.567 108.800 -0.062 0.000 2.179 77 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 77 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 77 G C 0.760 175.611 174.900 -0.082 0.000 0.977 77 G CA 0.406 45.450 45.100 -0.094 0.000 0.641 77 G HN 1.943 nan 8.290 nan 0.000 0.533 78 c N 0.782 119.357 118.600 -0.041 0.000 2.538 78 c HA 0.400 4.970 4.570 0.000 0.000 0.408 78 c C 1.890 175.976 174.090 -0.007 0.000 1.421 78 c CA 1.126 57.449 56.329 -0.009 0.000 1.642 78 c CB 0.096 42.623 42.510 0.029 0.000 2.553 78 c HN 0.634 nan 8.230 nan 0.000 0.604 79 Q N 3.120 122.917 119.800 -0.005 0.000 2.352 79 Q HA 0.303 4.644 4.340 0.000 0.000 0.212 79 Q C 0.764 176.766 176.000 0.004 0.000 0.888 79 Q CA 0.582 56.381 55.803 -0.007 0.000 0.934 79 Q CB 0.742 29.470 28.738 -0.017 0.000 1.093 79 Q HN 0.993 nan 8.270 nan 0.000 0.523 80 G N -1.125 107.684 108.800 0.016 0.000 2.451 80 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 80 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 80 G C -0.562 174.353 174.900 0.026 0.000 1.427 80 G CA -0.137 44.973 45.100 0.017 0.000 0.792 80 G HN 0.242 nan 8.290 nan 0.000 0.498 81 G N -0.415 108.400 108.800 0.025 0.000 2.693 81 G HA2 0.083 4.044 3.960 0.000 0.000 0.226 81 G HA3 0.083 4.044 3.960 0.000 0.000 0.226 81 G C -2.277 172.658 174.900 0.059 0.000 1.354 81 G CA 0.075 45.199 45.100 0.040 0.000 0.873 81 G HN 1.148 nan 8.290 nan 0.000 0.562 82 P HA 0.354 nan 4.420 nan 0.000 0.230 82 P C 0.538 177.895 177.300 0.095 0.000 1.791 82 P CA -0.261 62.891 63.100 0.086 0.000 1.020 82 P CB -0.727 31.041 31.700 0.114 0.000 1.977 83 c N 1.796 120.441 118.600 0.074 0.000 2.703 83 c HA 0.120 4.690 4.570 0.000 0.000 0.411 83 c C 2.424 176.552 174.090 0.063 0.000 1.290 83 c CA -0.343 56.029 56.329 0.073 0.000 2.054 83 c CB -0.192 42.352 42.510 0.057 0.000 2.732 83 c HN 0.492 nan 8.230 nan 0.000 0.650 84 R N 1.196 121.732 120.500 0.060 0.000 2.115 84 R HA 0.017 4.357 4.340 0.000 0.000 0.226 84 R C 0.957 177.281 176.300 0.039 0.000 1.100 84 R CA 0.983 57.111 56.100 0.046 0.000 0.980 84 R CB -0.242 30.084 30.300 0.044 0.000 0.875 84 R HN 0.814 nan 8.270 nan 0.000 0.445 85 A N 1.911 124.758 122.820 0.045 0.000 2.425 85 A HA 0.079 4.400 4.320 0.000 0.000 0.249 85 A C -0.535 177.095 177.584 0.077 0.000 1.084 85 A CA -0.564 51.505 52.037 0.053 0.000 0.781 85 A CB 0.284 19.316 19.000 0.053 0.000 1.019 85 A HN 0.055 nan 8.150 nan 0.000 0.490 86 D N 0.617 121.073 120.400 0.093 0.000 2.472 86 D HA 0.230 4.870 4.640 0.000 0.000 0.237 86 D C -0.221 176.234 176.300 0.259 0.000 1.141 86 D CA 1.013 55.114 54.000 0.169 0.000 0.875 86 D CB 0.492 41.364 40.800 0.119 0.000 1.192 86 D HN 0.365 nan 8.370 nan 0.000 0.450 87 I N 2.353 123.107 120.570 0.306 0.000 2.355 87 I HA 0.157 4.327 4.170 0.000 0.000 0.288 87 I C 0.727 176.968 176.117 0.207 0.000 0.999 87 I CA -0.652 60.772 61.300 0.207 0.000 1.163 87 I CB 1.058 39.131 38.000 0.123 0.000 1.316 87 I HN -0.100 nan 8.210 nan 0.000 0.454 88 K N 5.496 125.933 120.400 0.061 0.000 2.185 88 K HA 0.659 4.979 4.320 0.000 0.000 0.271 88 K C -0.535 176.009 176.600 -0.093 0.000 1.013 88 K CA -0.425 55.770 56.287 -0.154 0.000 0.943 88 K CB 1.408 33.794 32.500 -0.190 0.000 0.998 88 K HN 0.829 nan 8.250 nan 0.000 0.468 89 c N -1.189 117.331 118.600 -0.135 0.000 3.320 89 c HA 0.872 5.442 4.570 0.000 0.000 0.335 89 c C 0.540 174.585 174.090 -0.076 0.000 1.430 89 c CA -0.105 56.185 56.329 -0.065 0.000 1.271 89 c CB 0.386 42.892 42.510 -0.008 0.000 1.609 89 c HN 1.045 nan 8.230 nan 0.000 0.457 90 G N 0.903 109.673 108.800 -0.050 0.000 2.553 90 G HA2 -0.068 3.892 3.960 0.000 0.000 0.242 90 G HA3 -0.068 3.892 3.960 0.000 0.000 0.242 90 G C 0.912 175.778 174.900 -0.056 0.000 1.277 90 G CA 0.828 45.899 45.100 -0.047 0.000 0.910 90 G HN 2.298 nan 8.290 nan 0.000 0.576 91 S N -0.782 114.884 115.700 -0.055 0.000 2.400 91 S HA -0.151 4.319 4.470 0.000 0.000 0.232 91 S C 2.227 176.794 174.600 -0.055 0.000 1.025 91 S CA 2.533 60.702 58.200 -0.051 0.000 0.993 91 S CB -0.269 62.900 63.200 -0.051 0.000 0.808 91 S HN 0.616 nan 8.310 nan 0.000 0.478 92 Q N 0.160 119.916 119.800 -0.073 0.000 2.482 92 Q HA 0.389 4.729 4.340 0.000 0.000 0.209 92 Q C 0.685 176.634 176.000 -0.085 0.000 0.961 92 Q CA 0.823 56.578 55.803 -0.081 0.000 0.945 92 Q CB 0.231 28.902 28.738 -0.112 0.000 1.012 92 Q HN 0.493 nan 8.270 nan 0.000 0.515 93 A N -0.609 122.164 122.820 -0.078 0.000 3.045 93 A HA 0.571 4.891 4.320 0.000 0.000 0.244 93 A C 0.756 178.312 177.584 -0.047 0.000 0.917 93 A CA -0.096 51.902 52.037 -0.065 0.000 1.075 93 A CB -0.424 18.528 19.000 -0.081 0.000 1.202 93 A HN 0.219 nan 8.150 nan 0.000 0.486 94 G N -0.555 108.221 108.800 -0.040 0.000 2.225 94 G HA2 0.108 4.069 3.960 0.000 0.000 0.267 94 G HA3 0.108 4.069 3.960 0.000 0.000 0.267 94 G C 1.595 176.475 174.900 -0.033 0.000 1.024 94 G CA 1.105 46.186 45.100 -0.032 0.000 0.784 94 G HN 2.388 nan 8.290 nan 0.000 0.507 95 G N -1.040 107.737 108.800 -0.038 0.000 2.143 95 G HA2 -0.284 3.676 3.960 0.000 0.000 0.249 95 G HA3 -0.284 3.676 3.960 0.000 0.000 0.249 95 G C 0.402 175.279 174.900 -0.038 0.000 0.981 95 G CA 1.237 46.314 45.100 -0.038 0.000 0.665 95 G HN 1.393 nan 8.290 nan 0.000 0.528 96 K N 0.536 120.914 120.400 -0.037 0.000 2.484 96 K HA 0.365 4.685 4.320 0.000 0.000 0.280 96 K C 0.763 177.344 176.600 -0.031 0.000 1.013 96 K CA -0.280 55.987 56.287 -0.033 0.000 1.029 96 K CB 0.065 32.547 32.500 -0.030 0.000 0.902 96 K HN 0.311 nan 8.250 nan 0.000 0.481 97 L N 3.953 125.156 121.223 -0.032 0.000 2.399 97 L HA 0.207 4.547 4.340 0.000 0.000 0.266 97 L C 0.059 176.919 176.870 -0.016 0.000 1.114 97 L CA -1.120 53.701 54.840 -0.032 0.000 0.804 97 L CB 1.254 43.283 42.059 -0.050 0.000 1.146 97 L HN 0.729 nan 8.230 nan 0.000 0.451 98 c N 2.712 121.310 118.600 -0.003 0.000 2.593 98 c HA 0.275 4.845 4.570 0.000 0.000 0.409 98 c C -1.678 172.413 174.090 0.002 0.000 1.304 98 c CA -1.022 55.312 56.329 0.009 0.000 2.007 98 c CB -0.209 42.316 42.510 0.024 0.000 2.614 98 c HN 0.510 nan 8.230 nan 0.000 0.585 99 P HA 0.174 nan 4.420 nan 0.000 0.272 99 P C -0.058 177.248 177.300 0.011 0.000 1.230 99 P CA 0.158 63.259 63.100 0.003 0.000 0.788 99 P CB 0.185 31.886 31.700 0.003 0.000 0.949 100 N N 0.909 119.618 118.700 0.014 0.000 2.735 100 N HA -0.223 4.517 4.740 0.000 0.000 0.248 100 N C -0.376 175.155 175.510 0.036 0.000 1.083 100 N CA 0.455 53.519 53.050 0.023 0.000 0.703 100 N CB -1.724 36.773 38.487 0.017 0.000 1.005 100 N HN 0.482 nan 8.380 nan 0.000 0.550 101 N N -2.670 116.061 118.700 0.052 0.000 2.753 101 N HA -0.202 4.538 4.740 0.000 0.000 0.251 101 N C -0.431 175.124 175.510 0.074 0.000 1.097 101 N CA 0.874 53.981 53.050 0.094 0.000 0.786 101 N CB -0.740 37.819 38.487 0.120 0.000 1.137 101 N HN 0.340 nan 8.380 nan 0.000 0.566 102 L N 0.830 122.077 121.223 0.040 0.000 2.483 102 L HA 0.040 4.380 4.340 0.000 0.000 0.275 102 L C 0.840 177.741 176.870 0.052 0.000 1.220 102 L CA 0.295 55.147 54.840 0.020 0.000 0.833 102 L CB 0.475 42.525 42.059 -0.016 0.000 1.102 102 L HN 0.183 nan 8.230 nan 0.000 0.490 103 c N 1.844 120.484 118.600 0.067 0.000 2.514 103 c HA 0.218 4.788 4.570 0.000 0.000 0.392 103 c C 0.501 174.699 174.090 0.180 0.000 1.294 103 c CA -1.193 55.216 56.329 0.135 0.000 1.957 103 c CB -0.019 42.608 42.510 0.194 0.000 2.541 103 c HN 0.815 nan 8.230 nan 0.000 0.569 104 c N 5.479 124.171 118.600 0.153 0.000 2.303 104 c HA 0.518 5.088 4.570 0.000 0.000 0.341 104 c C 1.042 175.247 174.090 0.191 0.000 1.244 104 c CA -0.226 56.203 56.329 0.167 0.000 1.765 104 c CB -1.354 41.201 42.510 0.075 0.000 2.379 104 c HN 1.071 nan 8.230 nan 0.000 0.530 105 S N 4.498 120.385 115.700 0.312 0.000 2.608 105 S HA 0.118 4.588 4.470 0.000 0.000 0.261 105 S C 1.152 175.777 174.600 0.042 0.000 1.314 105 S CA 0.064 58.411 58.200 0.245 0.000 0.992 105 S CB 0.667 64.092 63.200 0.376 0.000 0.935 105 S HN 0.904 nan 8.310 nan 0.000 0.564 106 Q N 0.151 119.814 119.800 -0.228 0.000 2.364 106 Q HA -0.075 4.265 4.340 0.000 0.000 0.209 106 Q C 0.766 176.462 176.000 -0.507 0.000 0.977 106 Q CA 1.095 56.602 55.803 -0.494 0.000 0.885 106 Q CB -0.265 27.997 28.738 -0.794 0.000 0.941 106 Q HN 0.892 nan 8.270 nan 0.000 0.464 107 W N 0.557 121.892 121.300 0.058 0.000 3.290 107 W HA 0.337 4.997 4.660 0.000 0.000 0.287 107 W C 0.660 177.198 176.519 0.032 0.000 1.288 107 W CA 0.450 57.861 57.345 0.109 0.000 1.725 107 W CB 0.410 29.995 29.460 0.208 0.000 1.103 107 W HN 0.448 nan 8.180 nan 0.000 0.670 108 G N 1.050 109.914 108.800 0.107 0.000 2.204 108 G HA2 -0.277 3.684 3.960 0.000 0.000 0.244 108 G HA3 -0.277 3.684 3.960 0.000 0.000 0.244 108 G C -0.724 173.941 174.900 -0.391 0.000 1.062 108 G CA -0.444 44.569 45.100 -0.145 0.000 0.798 108 G HN 0.098 nan 8.290 nan 0.000 0.496 109 F N -0.763 119.340 119.950 0.256 0.000 2.563 109 F HA 0.612 5.139 4.527 0.000 0.000 0.316 109 F C 0.874 176.899 175.800 0.376 0.000 1.076 109 F CA -1.123 57.056 58.000 0.297 0.000 0.921 109 F CB 1.579 40.790 39.000 0.352 0.000 1.209 109 F HN 0.150 nan 8.300 nan 0.000 0.462 110 c N 1.938 120.768 118.600 0.383 0.000 2.452 110 c HA 0.863 5.434 4.570 0.000 0.000 0.379 110 c C 0.733 174.699 174.090 -0.206 0.000 1.275 110 c CA -0.196 56.218 56.329 0.143 0.000 2.056 110 c CB -0.246 42.303 42.510 0.065 0.000 2.506 110 c HN 1.019 nan 8.230 nan 0.000 0.560 111 G N 2.245 110.727 108.800 -0.529 0.000 2.428 111 G HA2 0.583 4.543 3.960 0.000 0.000 0.304 111 G HA3 0.583 4.543 3.960 0.000 0.000 0.304 111 G C -2.092 172.446 174.900 -0.603 0.000 1.303 111 G CA -0.516 43.876 45.100 -1.179 0.000 0.825 111 G HN 0.615 nan 8.290 nan 0.000 0.484 112 L N -0.195 120.749 121.223 -0.464 0.000 2.434 112 L HA 0.787 5.127 4.340 0.000 0.000 0.260 112 L C 0.399 177.320 176.870 0.085 0.000 0.983 112 L CA -0.019 54.777 54.840 -0.073 0.000 0.820 112 L CB 2.275 44.305 42.059 -0.049 0.000 1.361 112 L HN 1.837 nan 8.230 nan 0.000 0.410 113 G N 0.330 109.234 108.800 0.173 0.000 2.440 113 G HA2 -0.108 3.852 3.960 0.000 0.000 0.684 113 G HA3 -0.108 3.852 3.960 0.000 0.000 0.684 113 G C 0.381 175.428 174.900 0.244 0.000 1.309 113 G CA -0.112 45.109 45.100 0.202 0.000 0.931 113 G HN 0.801 nan 8.290 nan 0.000 0.612 114 S N -0.553 115.247 115.700 0.166 0.000 2.400 114 S HA -0.134 4.336 4.470 0.000 0.000 0.232 114 S C 1.738 176.422 174.600 0.140 0.000 1.025 114 S CA 2.264 60.543 58.200 0.131 0.000 0.993 114 S CB -0.258 62.995 63.200 0.088 0.000 0.808 114 S HN 0.742 nan 8.310 nan 0.000 0.478 115 E N 0.828 121.102 120.200 0.124 0.000 2.153 115 E HA 0.017 4.367 4.350 0.000 0.000 0.194 115 E C 1.408 178.005 176.600 -0.005 0.000 0.988 115 E CA 1.406 57.815 56.400 0.016 0.000 0.811 115 E CB -0.369 29.206 29.700 -0.208 0.000 0.746 115 E HN 0.747 nan 8.360 nan 0.000 0.466 116 F N -1.496 118.564 119.950 0.184 0.000 2.437 116 F HA 0.063 4.590 4.527 0.000 0.000 0.288 116 F C 1.831 177.707 175.800 0.127 0.000 1.085 116 F CA 0.229 58.338 58.000 0.182 0.000 1.430 116 F CB 0.068 39.156 39.000 0.146 0.000 1.120 116 F HN 0.032 nan 8.300 nan 0.000 0.556 117 c N -0.223 118.549 118.600 0.287 0.000 2.780 117 c HA 0.431 5.001 4.570 0.000 0.000 0.267 117 c C 1.693 175.852 174.090 0.115 0.000 1.266 117 c CA -0.105 56.330 56.329 0.177 0.000 1.709 117 c CB -1.405 41.194 42.510 0.147 0.000 1.975 117 c HN 0.378 nan 8.230 nan 0.000 0.582 118 G N -0.618 108.246 108.800 0.107 0.000 2.568 118 G HA2 0.512 4.473 3.960 0.000 0.000 0.293 118 G HA3 0.512 4.473 3.960 0.000 0.000 0.293 118 G C 0.689 175.608 174.900 0.031 0.000 1.347 118 G CA 0.479 45.619 45.100 0.066 0.000 1.039 118 G HN 0.741 nan 8.290 nan 0.000 0.523 119 G N -0.510 108.295 108.800 0.009 0.000 2.651 119 G HA2 0.019 3.979 3.960 0.000 0.000 0.315 119 G HA3 0.019 3.979 3.960 0.000 0.000 0.315 119 G C 1.262 176.119 174.900 -0.072 0.000 1.258 119 G CA 0.892 45.969 45.100 -0.039 0.000 1.002 119 G HN 1.859 nan 8.290 nan 0.000 0.551 120 G N -0.234 108.473 108.800 -0.155 0.000 3.379 120 G HA2 0.344 4.304 3.960 0.000 0.000 0.253 120 G HA3 0.344 4.304 3.960 0.000 0.000 0.253 120 G C 0.869 175.695 174.900 -0.123 0.000 1.262 120 G CA 1.146 46.152 45.100 -0.156 0.000 0.959 120 G HN 1.514 nan 8.290 nan 0.000 0.524 121 c N 0.495 119.060 118.600 -0.059 0.000 2.334 121 c HA 0.014 4.585 4.570 0.000 0.000 0.395 121 c C 1.768 175.859 174.090 0.002 0.000 1.507 121 c CA 0.428 56.761 56.329 0.007 0.000 1.494 121 c CB -0.142 42.402 42.510 0.057 0.000 2.509 121 c HN 0.726 nan 8.230 nan 0.000 0.599 122 Q N 2.829 122.635 119.800 0.009 0.000 2.391 122 Q HA 0.176 4.516 4.340 0.000 0.000 0.211 122 Q C 0.733 176.737 176.000 0.006 0.000 0.908 122 Q CA 0.805 56.604 55.803 -0.006 0.000 0.920 122 Q CB 0.281 29.006 28.738 -0.022 0.000 1.056 122 Q HN 0.956 nan 8.270 nan 0.000 0.523 123 S N -2.034 113.684 115.700 0.030 0.000 2.643 123 S HA 0.649 5.120 4.470 0.000 0.000 0.266 123 S C 0.008 174.648 174.600 0.067 0.000 1.130 123 S CA -0.459 57.754 58.200 0.021 0.000 0.817 123 S CB 1.166 64.351 63.200 -0.025 0.000 1.107 123 S HN 0.469 nan 8.310 nan 0.000 0.471 124 G N 0.794 109.638 108.800 0.074 0.000 2.584 124 G HA2 0.340 4.300 3.960 0.000 0.000 0.229 124 G HA3 0.340 4.300 3.960 0.000 0.000 0.229 124 G C 0.389 175.445 174.900 0.260 0.000 1.320 124 G CA -0.107 45.089 45.100 0.160 0.000 0.891 124 G HN 2.182 nan 8.290 nan 0.000 0.573 125 A N -0.484 122.440 122.820 0.174 0.000 2.958 125 A HA 0.479 4.799 4.320 0.000 0.000 0.247 125 A C 1.149 178.779 177.584 0.076 0.000 1.679 125 A CA 0.865 52.959 52.037 0.094 0.000 1.345 125 A CB -1.327 17.698 19.000 0.042 0.000 1.013 125 A HN 1.558 nan 8.150 nan 0.000 0.641 126 c N 0.755 119.415 118.600 0.100 0.000 2.634 126 c HA 0.191 4.761 4.570 0.000 0.000 0.417 126 c C 2.089 176.210 174.090 0.051 0.000 1.334 126 c CA 0.529 56.908 56.329 0.082 0.000 1.829 126 c CB 0.027 42.585 42.510 0.080 0.000 2.665 126 c HN 0.852 nan 8.230 nan 0.000 0.614 127 S N 0.182 115.914 115.700 0.053 0.000 2.575 127 S HA -0.070 4.400 4.470 0.000 0.000 0.215 127 S C 1.329 175.950 174.600 0.036 0.000 0.966 127 S CA 0.627 58.851 58.200 0.039 0.000 0.911 127 S CB -0.561 62.667 63.200 0.046 0.000 0.780 127 S HN 0.939 nan 8.310 nan 0.000 0.514 128 T N -1.378 113.199 114.554 0.038 0.000 2.995 128 T HA 0.015 4.365 4.350 0.000 0.000 0.269 128 T C 0.637 175.357 174.700 0.033 0.000 1.091 128 T CA 0.722 62.841 62.100 0.032 0.000 1.128 128 T CB -0.803 68.081 68.868 0.026 0.000 0.891 128 T HN 0.341 nan 8.240 nan 0.000 0.492 129 D N 1.098 121.520 120.400 0.036 0.000 2.708 129 D HA -0.143 4.498 4.640 0.000 0.000 0.236 129 D C -0.486 175.843 176.300 0.049 0.000 1.146 129 D CA 0.473 54.499 54.000 0.042 0.000 0.662 129 D CB -1.591 39.235 40.800 0.042 0.000 1.059 129 D HN 0.597 nan 8.370 nan 0.000 0.428 130 K N 0.642 121.069 120.400 0.046 0.000 2.448 130 K HA 0.230 4.550 4.320 0.000 0.000 0.278 130 K C -2.118 174.516 176.600 0.056 0.000 1.009 130 K CA -1.049 55.264 56.287 0.044 0.000 0.995 130 K CB 0.418 32.939 32.500 0.035 0.000 0.917 130 K HN 0.139 nan 8.250 nan 0.000 0.481 131 P HA -0.023 nan 4.420 nan 0.000 0.269 131 P C -0.655 176.681 177.300 0.060 0.000 1.209 131 P CA -0.484 62.654 63.100 0.065 0.000 0.776 131 P CB 0.425 32.159 31.700 0.057 0.000 0.876 132 c N 0.086 118.727 118.600 0.069 0.000 2.971 132 c HA 0.995 5.565 4.570 0.000 0.000 0.310 132 c C 0.608 174.727 174.090 0.049 0.000 1.285 132 c CA 0.310 56.675 56.329 0.058 0.000 1.593 132 c CB 0.891 43.444 42.510 0.072 0.000 2.076 132 c HN 0.982 nan 8.230 nan 0.000 0.472 133 G N 1.968 110.788 108.800 0.033 0.000 2.545 133 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 133 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 133 G C 0.337 175.244 174.900 0.012 0.000 1.314 133 G CA 0.453 45.564 45.100 0.019 0.000 0.906 133 G HN 1.532 nan 8.290 nan 0.000 0.563 134 K N -0.673 119.727 120.400 -0.000 0.000 2.147 134 K HA -0.016 4.305 4.320 0.000 0.000 0.205 134 K C 1.339 177.943 176.600 0.008 0.000 1.049 134 K CA 2.152 58.438 56.287 -0.002 0.000 0.936 134 K CB -0.066 32.424 32.500 -0.016 0.000 0.722 134 K HN 0.287 nan 8.250 nan 0.000 0.446 135 D N 0.794 121.205 120.400 0.017 0.000 2.355 135 D HA 0.049 4.689 4.640 0.000 0.000 0.218 135 D C 0.446 176.764 176.300 0.030 0.000 1.004 135 D CA 0.750 54.767 54.000 0.029 0.000 0.880 135 D CB 0.580 41.409 40.800 0.049 0.000 0.911 135 D HN 0.429 nan 8.370 nan 0.000 0.528 136 A N -0.411 122.426 122.820 0.027 0.000 2.793 136 A HA 0.553 4.873 4.320 0.000 0.000 0.301 136 A C 1.302 178.897 177.584 0.018 0.000 1.172 136 A CA 0.108 52.160 52.037 0.026 0.000 0.973 136 A CB -0.221 18.799 19.000 0.033 0.000 1.164 136 A HN 0.064 nan 8.150 nan 0.000 0.542 137 G N -0.989 107.819 108.800 0.013 0.000 2.198 137 G HA2 0.100 4.060 3.960 0.000 0.000 0.260 137 G HA3 0.100 4.060 3.960 0.000 0.000 0.260 137 G C 1.496 176.400 174.900 0.006 0.000 1.025 137 G CA 0.904 46.009 45.100 0.008 0.000 0.769 137 G HN 2.249 nan 8.290 nan 0.000 0.507 138 G N -1.222 107.582 108.800 0.007 0.000 2.159 138 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 138 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 138 G C 0.473 175.378 174.900 0.008 0.000 0.977 138 G CA 1.153 46.256 45.100 0.005 0.000 0.652 138 G HN 1.384 nan 8.290 nan 0.000 0.531 139 R N 0.239 120.746 120.500 0.013 0.000 2.537 139 R HA 0.322 4.662 4.340 0.000 0.000 0.281 139 R C 0.302 176.614 176.300 0.020 0.000 0.988 139 R CA 0.273 56.382 56.100 0.015 0.000 1.077 139 R CB 0.279 30.590 30.300 0.019 0.000 0.932 139 R HN 0.124 nan 8.270 nan 0.000 0.409 140 V N 5.265 125.188 119.914 0.015 0.000 2.532 140 V HA 0.194 4.314 4.120 0.000 0.000 0.295 140 V C 0.474 176.583 176.094 0.024 0.000 1.041 140 V CA -0.933 61.377 62.300 0.017 0.000 0.926 140 V CB 1.457 33.282 31.823 0.003 0.000 0.992 140 V HN 0.906 nan 8.190 nan 0.000 0.457 141 c N 3.328 121.954 118.600 0.043 0.000 2.700 141 c HA 0.438 5.008 4.570 0.000 0.000 0.397 141 c C 1.424 175.514 174.090 0.000 0.000 1.301 141 c CA -0.269 56.098 56.329 0.064 0.000 2.219 141 c CB 0.117 42.710 42.510 0.138 0.000 2.699 141 c HN 1.056 nan 8.230 nan 0.000 0.669 142 T N -0.526 114.010 114.554 -0.029 0.000 2.788 142 T HA 0.231 4.581 4.350 0.000 0.000 0.280 142 T C 0.606 175.052 174.700 -0.422 0.000 0.984 142 T CA -0.251 61.756 62.100 -0.154 0.000 0.972 142 T CB 0.218 69.012 68.868 -0.122 0.000 1.039 142 T HN 0.818 nan 8.240 nan 0.000 0.530 143 N N 0.679 119.115 118.700 -0.440 0.000 2.741 143 N HA -0.263 4.477 4.740 0.000 0.000 0.251 143 N C 0.327 175.555 175.510 -0.470 0.000 1.112 143 N CA 0.899 53.581 53.050 -0.613 0.000 0.750 143 N CB -1.279 36.441 38.487 -1.278 0.000 1.119 143 N HN 0.934 nan 8.380 nan 0.000 0.561 144 N N -1.002 117.546 118.700 -0.254 0.000 2.713 144 N HA -0.221 4.519 4.740 0.000 0.000 0.251 144 N C -0.803 174.703 175.510 -0.008 0.000 1.117 144 N CA 1.056 54.044 53.050 -0.104 0.000 0.770 144 N CB -1.127 37.321 38.487 -0.065 0.000 1.137 144 N HN 0.402 nan 8.380 nan 0.000 0.566 145 Y N -0.019 120.266 120.300 -0.026 0.000 2.683 145 Y HA 0.057 4.607 4.550 0.000 0.000 0.340 145 Y C 1.423 177.313 175.900 -0.018 0.000 1.245 145 Y CA -0.907 57.167 58.100 -0.042 0.000 1.485 145 Y CB 0.239 38.658 38.460 -0.068 0.000 1.328 145 Y HN 0.090 nan 8.280 nan 0.000 0.603 146 c N 2.553 121.251 118.600 0.163 0.000 2.514 146 c HA 0.240 4.810 4.570 0.000 0.000 0.392 146 c C 0.672 174.860 174.090 0.162 0.000 1.294 146 c CA -1.281 55.130 56.329 0.137 0.000 1.957 146 c CB -0.324 42.278 42.510 0.152 0.000 2.541 146 c HN 0.907 nan 8.230 nan 0.000 0.569 147 c N 5.678 124.356 118.600 0.130 0.000 2.349 147 c HA 0.494 5.064 4.570 0.000 0.000 0.348 147 c C 1.081 175.242 174.090 0.119 0.000 1.223 147 c CA -0.202 56.206 56.329 0.132 0.000 1.746 147 c CB -1.471 41.087 42.510 0.080 0.000 2.360 147 c HN 1.067 nan 8.230 nan 0.000 0.533 148 S N 5.035 120.836 115.700 0.167 0.000 2.608 148 S HA 0.140 4.610 4.470 0.000 0.000 0.261 148 S C 1.356 175.921 174.600 -0.058 0.000 1.314 148 S CA -0.144 58.090 58.200 0.057 0.000 0.992 148 S CB 0.593 63.801 63.200 0.014 0.000 0.935 148 S HN 0.924 nan 8.310 nan 0.000 0.564 149 K N 0.353 120.624 120.400 -0.216 0.000 2.127 149 K HA -0.158 4.162 4.320 0.000 0.000 0.208 149 K C 0.946 177.216 176.600 -0.551 0.000 1.047 149 K CA 1.921 57.924 56.287 -0.473 0.000 0.927 149 K CB -0.261 31.789 32.500 -0.751 0.000 0.716 149 K HN 0.857 nan 8.250 nan 0.000 0.450 150 W N -0.042 121.245 121.300 -0.022 0.000 3.290 150 W HA 0.262 4.922 4.660 0.000 0.000 0.287 150 W C 0.807 177.330 176.519 0.007 0.000 1.288 150 W CA 0.094 57.430 57.345 -0.015 0.000 1.725 150 W CB 0.505 29.944 29.460 -0.035 0.000 1.103 150 W HN 0.321 nan 8.180 nan 0.000 0.670 151 G N 1.013 109.903 108.800 0.149 0.000 2.204 151 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 151 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 151 G C -0.200 174.790 174.900 0.149 0.000 1.062 151 G CA -0.013 45.162 45.100 0.124 0.000 0.798 151 G HN 0.070 nan 8.290 nan 0.000 0.496 152 S N -1.248 114.569 115.700 0.195 0.000 2.536 152 S HA 0.674 5.144 4.470 0.000 0.000 0.298 152 S C 0.328 175.107 174.600 0.297 0.000 1.083 152 S CA -0.487 57.851 58.200 0.230 0.000 0.995 152 S CB 2.015 65.378 63.200 0.271 0.000 1.058 152 S HN 0.593 nan 8.310 nan 0.000 0.488 153 c N 2.300 121.006 118.600 0.177 0.000 2.452 153 c HA 0.920 5.490 4.570 0.000 0.000 0.379 153 c C 1.093 175.010 174.090 -0.287 0.000 1.275 153 c CA -0.079 56.287 56.329 0.062 0.000 2.056 153 c CB -0.199 42.356 42.510 0.075 0.000 2.506 153 c HN 1.080 nan 8.230 nan 0.000 0.560 154 G N 1.930 110.381 108.800 -0.581 0.000 2.340 154 G HA2 0.573 4.534 3.960 0.000 0.000 0.299 154 G HA3 0.573 4.534 3.960 0.000 0.000 0.299 154 G C -1.911 172.533 174.900 -0.759 0.000 1.291 154 G CA -0.530 43.825 45.100 -1.241 0.000 0.841 154 G HN 0.606 nan 8.290 nan 0.000 0.500 155 I N 0.518 120.707 120.570 -0.636 0.000 2.499 155 I HA 0.713 4.883 4.170 0.000 0.000 0.288 155 I C 0.301 176.409 176.117 -0.014 0.000 1.048 155 I CA -0.214 60.977 61.300 -0.182 0.000 1.062 155 I CB 2.027 39.962 38.000 -0.109 0.000 1.238 155 I HN 1.347 nan 8.210 nan 0.000 0.426 156 G N 6.041 114.929 108.800 0.146 0.000 2.345 156 G HA2 0.094 4.054 3.960 0.000 0.000 0.310 156 G HA3 0.094 4.054 3.960 0.000 0.000 0.310 156 G C -2.837 172.179 174.900 0.193 0.000 1.476 156 G CA -0.705 44.508 45.100 0.188 0.000 0.978 156 G HN 0.306 nan 8.290 nan 0.000 0.656 157 P HA -0.108 nan 4.420 nan 0.000 0.216 157 P C 1.954 179.280 177.300 0.044 0.000 1.150 157 P CA 2.018 65.159 63.100 0.068 0.000 0.843 157 P CB -0.087 31.639 31.700 0.042 0.000 0.787 158 G N -1.749 107.057 108.800 0.010 0.000 2.443 158 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 158 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 158 G C 1.147 175.911 174.900 -0.225 0.000 1.131 158 G CA 0.494 45.511 45.100 -0.138 0.000 0.775 158 G HN 0.271 nan 8.290 nan 0.000 0.547 159 Y N -0.883 119.436 120.300 0.033 0.000 2.396 159 Y HA 0.146 4.697 4.550 0.000 0.000 0.292 159 Y C 2.694 178.605 175.900 0.019 0.000 1.128 159 Y CA 0.291 58.408 58.100 0.028 0.000 1.194 159 Y CB -0.029 38.443 38.460 0.021 0.000 1.124 159 Y HN 0.168 nan 8.280 nan 0.000 0.543 160 c N -0.285 118.425 118.600 0.183 0.000 2.735 160 c HA 0.385 4.955 4.570 0.000 0.000 0.271 160 c C 2.008 176.133 174.090 0.058 0.000 1.281 160 c CA 0.097 56.491 56.329 0.107 0.000 1.719 160 c CB -1.225 41.344 42.510 0.098 0.000 2.024 160 c HN 0.569 nan 8.230 nan 0.000 0.566 161 G N 0.585 109.411 108.800 0.044 0.000 2.679 161 G HA2 0.450 4.410 3.960 0.000 0.000 0.202 161 G HA3 0.450 4.410 3.960 0.000 0.000 0.202 161 G C 0.225 175.123 174.900 -0.003 0.000 1.566 161 G CA 0.384 45.495 45.100 0.018 0.000 1.074 161 G HN 0.570 nan 8.290 nan 0.000 0.564 162 A N -1.539 121.272 122.820 -0.014 0.000 2.566 162 A HA 0.473 4.793 4.320 0.000 0.000 0.245 162 A C 1.544 179.088 177.584 -0.066 0.000 1.056 162 A CA 1.425 53.442 52.037 -0.033 0.000 0.757 162 A CB -0.737 18.246 19.000 -0.029 0.000 0.979 162 A HN 2.481 nan 8.150 nan 0.000 0.508 163 G N 0.668 109.420 108.800 -0.080 0.000 2.195 163 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 163 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 163 G C 0.754 175.591 174.900 -0.105 0.000 0.984 163 G CA 0.250 45.272 45.100 -0.130 0.000 0.633 163 G HN 1.829 nan 8.290 nan 0.000 0.525 164 c N 1.539 120.107 118.600 -0.053 0.000 2.523 164 c HA 0.408 4.978 4.570 0.000 0.000 0.406 164 c C 1.998 176.077 174.090 -0.019 0.000 1.449 164 c CA 1.220 57.540 56.329 -0.015 0.000 1.588 164 c CB -0.020 42.501 42.510 0.018 0.000 2.514 164 c HN 0.633 nan 8.230 nan 0.000 0.606 165 Q N 2.861 122.655 119.800 -0.011 0.000 2.373 165 Q HA 0.162 4.503 4.340 0.000 0.000 0.210 165 Q C 0.683 176.684 176.000 0.002 0.000 0.913 165 Q CA 0.738 56.532 55.803 -0.014 0.000 0.911 165 Q CB 0.254 28.980 28.738 -0.018 0.000 1.040 165 Q HN 0.933 nan 8.270 nan 0.000 0.521 166 S N -1.988 113.723 115.700 0.018 0.000 2.615 166 S HA 0.663 5.133 4.470 0.000 0.000 0.268 166 S C -0.045 174.576 174.600 0.035 0.000 1.146 166 S CA -0.423 57.789 58.200 0.020 0.000 0.818 166 S CB 1.379 64.590 63.200 0.018 0.000 1.111 166 S HN 0.463 nan 8.310 nan 0.000 0.465 167 G N 0.348 109.164 108.800 0.026 0.000 2.568 167 G HA2 0.278 4.238 3.960 0.000 0.000 0.222 167 G HA3 0.278 4.238 3.960 0.000 0.000 0.222 167 G C 0.416 175.335 174.900 0.031 0.000 1.321 167 G CA 0.040 45.160 45.100 0.032 0.000 0.893 167 G HN 2.121 nan 8.290 nan 0.000 0.569 168 G N -0.187 108.639 108.800 0.043 0.000 3.401 168 G HA2 0.428 4.388 3.960 0.000 0.000 0.251 168 G HA3 0.428 4.388 3.960 0.000 0.000 0.251 168 G C 0.773 175.699 174.900 0.043 0.000 0.960 168 G CA 0.788 45.911 45.100 0.038 0.000 1.900 168 G HN 1.077 nan 8.290 nan 0.000 0.645 169 c N 0.523 119.145 118.600 0.037 0.000 2.700 169 c HA 0.110 4.680 4.570 0.000 0.000 0.397 169 c C 1.655 175.760 174.090 0.026 0.000 1.301 169 c CA -0.619 55.731 56.329 0.035 0.000 2.219 169 c CB 1.007 43.531 42.510 0.024 0.000 2.699 169 c HN 0.648 nan 8.230 nan 0.000 0.669 170 D N 1.030 121.445 120.400 0.026 0.000 2.084 170 D HA 0.003 4.643 4.640 0.000 0.000 0.194 170 D C 1.460 177.766 176.300 0.011 0.000 0.990 170 D CA 1.526 55.537 54.000 0.018 0.000 0.826 170 D CB -0.694 40.116 40.800 0.017 0.000 0.971 170 D HN 0.782 nan 8.370 nan 0.000 0.453 171 G N 0.000 108.804 108.800 0.007 0.000 5.446 171 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 171 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 171 G CA 0.000 45.101 45.100 0.002 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925