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 3mxb_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNEEFLL YLAGFVDSDG SIIAQIKPRQ SNKFKHQLSL TFAVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVYDSG SVSDYRLSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.465 175.510 -0.076 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 T N 1.656 116.136 114.554 -0.123 0.000 2.934 3 T HA 0.405 4.765 4.350 0.016 0.000 0.306 3 T C 0.679 175.118 174.700 -0.435 0.000 1.042 3 T CA 0.311 62.244 62.100 -0.278 0.000 1.145 3 T CB 0.088 68.751 68.868 -0.342 0.000 0.982 3 T HN 0.547 nan 8.240 nan 0.000 0.544 4 K N 2.667 122.825 120.400 -0.403 0.000 2.244 4 K HA 0.576 4.906 4.320 0.016 0.000 0.260 4 K C -1.076 175.304 176.600 -0.368 0.000 0.951 4 K CA -0.750 55.346 56.287 -0.319 0.000 0.826 4 K CB 0.725 33.152 32.500 -0.123 0.000 1.108 4 K HN 0.662 nan 8.250 nan 0.000 0.433 5 Y N 1.049 121.398 120.300 0.082 0.000 2.361 5 Y HA 0.304 4.864 4.550 0.017 0.000 0.332 5 Y C 0.983 176.949 175.900 0.109 0.000 1.101 5 Y CA -1.214 56.946 58.100 0.099 0.000 1.137 5 Y CB 1.389 40.024 38.460 0.291 0.000 1.207 5 Y HN 0.917 nan 8.280 nan 0.000 0.463 6 N N 0.362 119.198 118.700 0.226 0.000 2.415 6 N HA -0.027 4.722 4.740 0.016 0.000 0.248 6 N C 0.607 176.220 175.510 0.172 0.000 1.271 6 N CA -0.141 53.002 53.050 0.155 0.000 0.913 6 N CB 0.666 39.205 38.487 0.087 0.000 1.129 6 N HN 0.819 nan 8.380 nan 0.000 0.444 7 E N -0.170 120.070 120.200 0.066 0.000 2.216 7 E HA -0.154 4.205 4.350 0.016 0.000 0.192 7 E C 0.800 177.310 176.600 -0.150 0.000 0.988 7 E CA 0.661 57.016 56.400 -0.074 0.000 0.834 7 E CB 0.087 29.754 29.700 -0.055 0.000 0.772 7 E HN 0.722 nan 8.360 nan 0.000 0.479 8 E N -0.162 120.022 120.200 -0.026 0.000 2.150 8 E HA -0.167 4.192 4.350 0.016 0.000 0.193 8 E C 1.798 178.418 176.600 0.033 0.000 0.985 8 E CA 0.672 57.063 56.400 -0.014 0.000 0.814 8 E CB -0.143 29.570 29.700 0.021 0.000 0.752 8 E HN 0.269 nan 8.360 nan 0.000 0.466 9 F N 1.595 121.512 119.950 -0.055 0.000 2.084 9 F HA -0.138 4.400 4.527 0.019 0.000 0.296 9 F C 1.950 177.733 175.800 -0.028 0.000 1.111 9 F CA 1.240 59.221 58.000 -0.032 0.000 1.224 9 F CB -0.248 38.746 39.000 -0.010 0.000 0.991 9 F HN -0.121 nan 8.300 nan 0.000 0.471 10 L N -0.252 120.851 121.223 -0.200 0.000 2.093 10 L HA -0.208 4.141 4.340 0.016 0.000 0.208 10 L C 2.500 179.125 176.870 -0.409 0.000 1.085 10 L CA 0.940 55.571 54.840 -0.348 0.000 0.755 10 L CB -0.686 41.267 42.059 -0.176 0.000 0.904 10 L HN 0.247 nan 8.230 nan 0.000 0.435 11 L N -1.528 119.408 121.223 -0.478 0.000 1.994 11 L HA -0.279 4.070 4.340 0.016 0.000 0.208 11 L C 2.602 179.399 176.870 -0.122 0.000 1.071 11 L CA 1.587 56.217 54.840 -0.351 0.000 0.745 11 L CB -0.617 41.266 42.059 -0.293 0.000 0.892 11 L HN 0.200 nan 8.230 nan 0.000 0.431 12 Y N 0.037 120.232 120.300 -0.175 0.000 2.145 12 Y HA -0.302 4.259 4.550 0.019 0.000 0.286 12 Y C 2.391 178.249 175.900 -0.071 0.000 1.145 12 Y CA 1.550 59.598 58.100 -0.086 0.000 1.148 12 Y CB -0.069 38.350 38.460 -0.068 0.000 0.981 12 Y HN 0.052 nan 8.280 nan 0.000 0.507 13 L N 0.842 122.043 121.223 -0.037 0.000 2.046 13 L HA -0.115 4.234 4.340 0.016 0.000 0.208 13 L C 2.446 179.311 176.870 -0.010 0.000 1.077 13 L CA 2.092 56.883 54.840 -0.082 0.000 0.747 13 L CB -1.437 40.375 42.059 -0.411 0.000 0.896 13 L HN 0.311 nan 8.230 nan 0.000 0.432 14 A N -0.581 122.206 122.820 -0.055 0.000 1.908 14 A HA -0.104 4.226 4.320 0.016 0.000 0.218 14 A C 2.364 179.946 177.584 -0.003 0.000 1.181 14 A CA 1.646 53.689 52.037 0.011 0.000 0.627 14 A CB -1.575 17.458 19.000 0.055 0.000 0.818 14 A HN 0.525 nan 8.150 nan 0.000 0.445 15 G N -1.626 107.133 108.800 -0.068 0.000 2.418 15 G HA2 -0.228 3.741 3.960 0.016 0.000 0.217 15 G HA3 -0.228 3.741 3.960 0.016 0.000 0.217 15 G C 1.460 176.290 174.900 -0.117 0.000 1.158 15 G CA 1.124 46.159 45.100 -0.108 0.000 0.771 15 G HN 0.457 nan 8.290 nan 0.000 0.545 16 F N 0.721 120.512 119.950 -0.265 0.000 2.234 16 F HA 0.007 4.544 4.527 0.017 0.000 0.299 16 F C 2.679 178.447 175.800 -0.053 0.000 1.087 16 F CA 0.889 58.782 58.000 -0.179 0.000 1.340 16 F CB 0.070 38.993 39.000 -0.129 0.000 1.031 16 F HN 0.003 nan 8.300 nan 0.000 0.500 17 V N -0.115 119.878 119.914 0.130 0.000 2.323 17 V HA -0.264 3.866 4.120 0.016 0.000 0.244 17 V C 1.965 178.063 176.094 0.007 0.000 1.041 17 V CA 2.080 64.458 62.300 0.129 0.000 1.025 17 V CB -0.595 31.412 31.823 0.306 0.000 0.656 17 V HN 0.183 nan 8.190 nan 0.000 0.451 18 D N 0.322 120.717 120.400 -0.009 0.000 2.228 18 D HA -0.133 4.516 4.640 0.016 0.000 0.203 18 D C 2.365 178.604 176.300 -0.101 0.000 0.988 18 D CA 1.807 55.783 54.000 -0.041 0.000 0.864 18 D CB -0.055 40.724 40.800 -0.036 0.000 0.928 18 D HN 0.630 nan 8.370 nan 0.000 0.469 19 S N -0.628 114.962 115.700 -0.184 0.000 2.370 19 S HA -0.013 4.467 4.470 0.016 0.000 0.214 19 S C 1.314 175.741 174.600 -0.288 0.000 1.033 19 S CA 0.393 58.444 58.200 -0.249 0.000 0.941 19 S CB 0.148 63.151 63.200 -0.328 0.000 0.886 19 S HN -0.100 nan 8.310 nan 0.000 0.521 20 D N 1.559 121.699 120.400 -0.434 0.000 2.431 20 D HA 0.415 5.065 4.640 0.016 0.000 0.213 20 D C 0.638 176.815 176.300 -0.205 0.000 1.130 20 D CA 0.158 53.935 54.000 -0.371 0.000 0.834 20 D CB 0.723 41.155 40.800 -0.612 0.000 0.985 20 D HN 0.491 nan 8.370 nan 0.000 0.504 21 G N -0.635 108.073 108.800 -0.153 0.000 2.753 21 G HA2 0.547 4.516 3.960 0.016 0.000 0.285 21 G HA3 0.547 4.516 3.960 0.016 0.000 0.285 21 G C -0.840 174.000 174.900 -0.099 0.000 1.344 21 G CA -0.438 44.592 45.100 -0.117 0.000 1.050 21 G HN 0.005 nan 8.290 nan 0.000 0.532 22 S N -1.280 114.344 115.700 -0.126 0.000 2.563 22 S HA 0.460 4.939 4.470 0.016 0.000 0.279 22 S C -1.346 173.256 174.600 0.003 0.000 1.155 22 S CA -0.648 57.521 58.200 -0.052 0.000 0.928 22 S CB 0.751 63.919 63.200 -0.052 0.000 1.107 22 S HN 0.479 nan 8.310 nan 0.000 0.462 23 I N 5.484 126.100 120.570 0.078 0.000 2.355 23 I HA 0.505 4.684 4.170 0.016 0.000 0.288 23 I C -0.745 175.431 176.117 0.098 0.000 0.999 23 I CA -0.555 60.833 61.300 0.147 0.000 1.163 23 I CB 1.335 39.442 38.000 0.178 0.000 1.316 23 I HN 0.519 nan 8.210 nan 0.000 0.454 24 I N 5.649 126.281 120.570 0.104 0.000 2.465 24 I HA 0.668 4.848 4.170 0.016 0.000 0.291 24 I C -0.097 176.069 176.117 0.083 0.000 1.014 24 I CA -0.580 60.764 61.300 0.073 0.000 1.093 24 I CB 2.061 40.094 38.000 0.055 0.000 1.267 24 I HN 0.567 nan 8.210 nan 0.000 0.431 25 A N 5.991 128.851 122.820 0.066 0.000 2.355 25 A HA 0.811 5.141 4.320 0.016 0.000 0.317 25 A C -0.890 176.721 177.584 0.045 0.000 1.094 25 A CA -0.484 51.592 52.037 0.065 0.000 0.764 25 A CB 1.510 20.551 19.000 0.069 0.000 1.230 25 A HN 0.746 nan 8.150 nan 0.000 0.448 26 Q N 0.899 120.726 119.800 0.046 0.000 2.359 26 Q HA 0.576 4.925 4.340 0.016 0.000 0.274 26 Q C -1.553 174.474 176.000 0.045 0.000 1.074 26 Q CA -0.483 55.344 55.803 0.039 0.000 0.810 26 Q CB 2.797 31.561 28.738 0.044 0.000 1.342 26 Q HN 0.720 nan 8.270 nan 0.000 0.427 27 I N 2.069 122.664 120.570 0.041 0.000 2.362 27 I HA 0.341 4.520 4.170 0.016 0.000 0.289 27 I C -0.591 175.611 176.117 0.142 0.000 0.994 27 I CA -0.504 60.842 61.300 0.076 0.000 1.158 27 I CB 1.089 39.082 38.000 -0.012 0.000 1.315 27 I HN 0.217 nan 8.210 nan 0.000 0.451 28 K N 7.280 127.795 120.400 0.192 0.000 2.339 28 K HA 0.443 4.772 4.320 0.016 0.000 0.264 28 K C -2.616 174.104 176.600 0.199 0.000 0.986 28 K CA -1.894 54.491 56.287 0.164 0.000 0.866 28 K CB 1.359 33.917 32.500 0.097 0.000 1.103 28 K HN 0.152 nan 8.250 nan 0.000 0.441 29 P HA -0.019 nan 4.420 nan 0.000 0.261 29 P C -0.883 176.358 177.300 -0.097 0.000 1.183 29 P CA 0.242 63.315 63.100 -0.045 0.000 0.761 29 P CB 0.414 32.118 31.700 0.006 0.000 0.785 30 R N 2.559 122.938 120.500 -0.201 0.000 2.745 30 R HA 0.269 4.619 4.340 0.016 0.000 0.290 30 R C 1.264 177.480 176.300 -0.139 0.000 1.260 30 R CA -0.132 55.899 56.100 -0.115 0.000 1.045 30 R CB 0.280 30.549 30.300 -0.050 0.000 1.257 30 R HN 0.332 nan 8.270 nan 0.000 0.400 31 Q N 1.050 120.782 119.800 -0.114 0.000 2.234 31 Q HA -0.141 4.208 4.340 0.016 0.000 0.206 31 Q C 1.466 177.410 176.000 -0.093 0.000 0.980 31 Q CA 2.267 58.008 55.803 -0.103 0.000 0.869 31 Q CB -0.389 28.305 28.738 -0.075 0.000 0.912 31 Q HN 0.785 nan 8.270 nan 0.000 0.436 32 S N -0.538 115.113 115.700 -0.080 0.000 2.561 32 S HA 0.045 4.525 4.470 0.016 0.000 0.225 32 S C 0.526 175.069 174.600 -0.095 0.000 0.977 32 S CA -0.059 58.095 58.200 -0.076 0.000 0.926 32 S CB 0.004 63.170 63.200 -0.057 0.000 0.769 32 S HN 0.580 nan 8.310 nan 0.000 0.533 33 N N 1.812 120.447 118.700 -0.109 0.000 2.518 33 N HA 0.380 5.130 4.740 0.016 0.000 0.283 33 N C 1.398 176.772 175.510 -0.226 0.000 1.119 33 N CA 0.509 53.477 53.050 -0.137 0.000 0.983 33 N CB 1.373 39.806 38.487 -0.090 0.000 1.139 33 N HN 0.389 nan 8.380 nan 0.000 0.465 34 K N 2.042 122.236 120.400 -0.343 0.000 2.049 34 K HA -0.174 4.156 4.320 0.016 0.000 0.219 34 K C 1.267 177.464 176.600 -0.670 0.000 1.056 34 K CA 1.841 57.771 56.287 -0.595 0.000 0.946 34 K CB -1.230 30.726 32.500 -0.907 0.000 0.723 34 K HN 0.641 nan 8.250 nan 0.000 0.453 35 F N 0.024 119.783 119.950 -0.318 0.000 2.639 35 F HA 0.270 4.807 4.527 0.016 0.000 0.300 35 F C 0.599 176.297 175.800 -0.170 0.000 1.109 35 F CA -0.401 57.389 58.000 -0.351 0.000 1.335 35 F CB 0.958 39.483 39.000 -0.792 0.000 1.014 35 F HN 0.082 nan 8.300 nan 0.000 0.537 36 K N -0.849 119.505 120.400 -0.075 0.000 3.512 36 K HA -0.221 4.108 4.320 0.016 0.000 0.309 36 K C -0.947 175.413 176.600 -0.401 0.000 1.350 36 K CA 0.789 56.969 56.287 -0.178 0.000 0.960 36 K CB -2.318 30.092 32.500 -0.150 0.000 1.290 36 K HN 0.492 nan 8.250 nan 0.000 0.454 37 H N -1.030 118.065 119.070 0.043 0.000 3.012 37 H HA 0.513 5.080 4.556 0.019 0.000 0.367 37 H C -0.738 174.701 175.328 0.185 0.000 1.211 37 H CA -0.776 55.366 56.048 0.156 0.000 1.139 37 H CB 1.840 31.792 29.762 0.317 0.000 1.838 37 H HN -0.033 nan 8.280 nan 0.000 0.550 38 Q N 1.766 121.739 119.800 0.289 0.000 2.333 38 Q HA 0.437 4.786 4.340 0.016 0.000 0.267 38 Q C -1.569 174.575 176.000 0.239 0.000 1.012 38 Q CA -0.615 55.325 55.803 0.228 0.000 0.824 38 Q CB 1.089 29.901 28.738 0.123 0.000 1.290 38 Q HN 0.592 nan 8.270 nan 0.000 0.449 39 L N 2.270 123.638 121.223 0.242 0.000 2.349 39 L HA 0.527 4.877 4.340 0.016 0.000 0.275 39 L C -0.099 176.843 176.870 0.120 0.000 1.115 39 L CA -0.399 54.534 54.840 0.156 0.000 0.820 39 L CB 1.457 43.596 42.059 0.133 0.000 1.135 39 L HN 0.584 nan 8.230 nan 0.000 0.445 40 S N 3.851 119.608 115.700 0.095 0.000 2.672 40 S HA 0.653 5.132 4.470 0.016 0.000 0.291 40 S C -0.868 173.785 174.600 0.087 0.000 1.145 40 S CA -0.600 57.652 58.200 0.086 0.000 1.013 40 S CB 0.771 64.013 63.200 0.070 0.000 1.017 40 S HN 0.421 nan 8.310 nan 0.000 0.487 41 L N 3.968 125.252 121.223 0.103 0.000 2.322 41 L HA 0.671 5.020 4.340 0.016 0.000 0.281 41 L C -0.428 176.523 176.870 0.134 0.000 1.014 41 L CA -0.531 54.380 54.840 0.120 0.000 0.815 41 L CB 2.261 44.403 42.059 0.137 0.000 1.247 41 L HN 0.558 nan 8.230 nan 0.000 0.421 42 T N 2.015 116.656 114.554 0.144 0.000 2.921 42 T HA 0.394 4.754 4.350 0.016 0.000 0.297 42 T C -1.047 173.794 174.700 0.234 0.000 1.013 42 T CA -0.443 61.755 62.100 0.163 0.000 0.990 42 T CB 1.687 70.613 68.868 0.097 0.000 1.023 42 T HN 0.271 nan 8.240 nan 0.000 0.447 43 F N 3.061 123.091 119.950 0.133 0.000 2.420 43 F HA 0.750 5.277 4.527 -0.001 0.000 0.342 43 F C -0.371 175.532 175.800 0.171 0.000 1.113 43 F CA -0.646 57.463 58.000 0.181 0.000 1.059 43 F CB 0.541 39.705 39.000 0.273 0.000 1.128 43 F HN 0.715 nan 8.300 nan 0.000 0.475 44 A N 5.349 127.862 122.820 -0.512 0.000 2.414 44 A HA 0.775 5.104 4.320 0.016 0.000 0.306 44 A C -1.911 175.421 177.584 -0.419 0.000 1.054 44 A CA -0.695 51.144 52.037 -0.331 0.000 0.724 44 A CB 1.627 20.558 19.000 -0.115 0.000 1.267 44 A HN 0.612 nan 8.150 nan 0.000 0.418 45 V N 2.135 121.975 119.914 -0.124 0.000 2.407 45 V HA 0.502 4.631 4.120 0.016 0.000 0.291 45 V C -0.018 176.131 176.094 0.093 0.000 1.018 45 V CA -0.364 61.943 62.300 0.011 0.000 0.842 45 V CB 1.629 33.551 31.823 0.164 0.000 0.996 45 V HN 0.947 nan 8.190 nan 0.000 0.426 46 T N 4.610 119.192 114.554 0.048 0.000 2.875 46 T HA 0.701 5.060 4.350 0.016 0.000 0.284 46 T C -0.542 174.195 174.700 0.061 0.000 0.995 46 T CA -0.447 61.682 62.100 0.047 0.000 1.060 46 T CB 1.585 70.454 68.868 0.002 0.000 0.967 46 T HN 0.667 nan 8.240 nan 0.000 0.476 47 Q N 1.322 121.157 119.800 0.058 0.000 2.403 47 Q HA 0.286 4.636 4.340 0.016 0.000 0.267 47 Q C -1.117 174.893 176.000 0.018 0.000 0.991 47 Q CA -0.698 55.125 55.803 0.034 0.000 0.906 47 Q CB 1.456 30.226 28.738 0.054 0.000 1.422 47 Q HN 0.594 nan 8.270 nan 0.000 0.400 48 K N 1.445 121.846 120.400 0.001 0.000 2.513 48 K HA -0.096 4.233 4.320 0.016 0.000 0.275 48 K C 0.185 176.797 176.600 0.021 0.000 1.025 48 K CA 1.157 57.451 56.287 0.010 0.000 1.125 48 K CB 0.390 32.894 32.500 0.005 0.000 0.843 48 K HN 0.791 nan 8.250 nan 0.000 0.486 49 T N 3.347 117.923 114.554 0.037 0.000 2.778 49 T HA -0.250 4.109 4.350 0.016 0.000 0.269 49 T C 1.599 176.342 174.700 0.072 0.000 1.050 49 T CA 1.722 63.853 62.100 0.053 0.000 1.137 49 T CB -0.128 68.774 68.868 0.056 0.000 0.860 49 T HN 0.738 nan 8.240 nan 0.000 0.468 50 Q N 0.801 120.644 119.800 0.072 0.000 2.217 50 Q HA -0.162 4.188 4.340 0.016 0.000 0.209 50 Q C 1.385 177.483 176.000 0.162 0.000 0.988 50 Q CA 1.413 57.282 55.803 0.109 0.000 0.878 50 Q CB 0.000 28.791 28.738 0.089 0.000 0.909 50 Q HN 0.444 nan 8.270 nan 0.000 0.424 51 R N -0.335 120.195 120.500 0.051 0.000 2.696 51 R HA 0.204 4.554 4.340 0.016 0.000 0.355 51 R C 1.329 177.453 176.300 -0.294 0.000 1.138 51 R CA -0.279 55.732 56.100 -0.148 0.000 1.059 51 R CB 0.261 30.412 30.300 -0.248 0.000 1.380 51 R HN 0.151 nan 8.270 nan 0.000 0.578 52 R N 1.395 121.877 120.500 -0.030 0.000 2.139 52 R HA -0.156 4.194 4.340 0.016 0.000 0.243 52 R C 1.717 178.024 176.300 0.011 0.000 1.145 52 R CA 1.803 57.912 56.100 0.015 0.000 0.976 52 R CB -0.031 30.323 30.300 0.090 0.000 0.866 52 R HN 0.492 nan 8.270 nan 0.000 0.449 53 W N -0.507 120.854 121.300 0.102 0.000 2.363 53 W HA -0.232 4.441 4.660 0.020 0.000 0.296 53 W C 1.532 178.103 176.519 0.087 0.000 1.212 53 W CA 0.284 57.674 57.345 0.076 0.000 1.260 53 W CB -1.335 28.163 29.460 0.063 0.000 1.131 53 W HN 0.013 nan 8.180 nan 0.000 0.530 54 F N 2.084 121.419 119.950 -1.025 0.000 2.171 54 F HA -0.131 4.404 4.527 0.013 0.000 0.300 54 F C 2.386 177.949 175.800 -0.396 0.000 1.090 54 F CA 2.060 59.495 58.000 -0.942 0.000 1.293 54 F CB -0.437 37.786 39.000 -1.295 0.000 1.013 54 F HN -0.260 nan 8.300 nan 0.000 0.486 55 L N -0.370 120.791 121.223 -0.102 0.000 2.109 55 L HA -0.172 4.177 4.340 0.016 0.000 0.207 55 L C 2.095 178.941 176.870 -0.040 0.000 1.086 55 L CA 1.047 55.867 54.840 -0.033 0.000 0.760 55 L CB -0.856 41.256 42.059 0.089 0.000 0.910 55 L HN 0.040 nan 8.230 nan 0.000 0.437 56 D N 0.677 121.076 120.400 -0.001 0.000 2.123 56 D HA -0.182 4.467 4.640 0.016 0.000 0.196 56 D C 2.147 178.429 176.300 -0.029 0.000 0.992 56 D CA 1.252 55.267 54.000 0.024 0.000 0.833 56 D CB -0.068 40.780 40.800 0.080 0.000 0.954 56 D HN 0.268 nan 8.370 nan 0.000 0.455 57 K N 0.043 120.400 120.400 -0.071 0.000 2.063 57 K HA -0.142 4.187 4.320 0.016 0.000 0.208 57 K C 2.051 178.535 176.600 -0.193 0.000 1.048 57 K CA 0.411 56.625 56.287 -0.122 0.000 0.928 57 K CB -0.177 32.224 32.500 -0.164 0.000 0.713 57 K HN 0.007 nan 8.250 nan 0.000 0.442 58 L N 0.799 121.847 121.223 -0.292 0.000 2.043 58 L HA -0.215 4.135 4.340 0.016 0.000 0.212 58 L C 2.121 178.811 176.870 -0.300 0.000 1.075 58 L CA 1.498 56.118 54.840 -0.366 0.000 0.752 58 L CB -0.552 41.156 42.059 -0.585 0.000 0.891 58 L HN -0.031 nan 8.230 nan 0.000 0.432 59 V N -0.334 119.500 119.914 -0.134 0.000 2.231 59 V HA -0.354 3.775 4.120 0.016 0.000 0.248 59 V C 2.395 178.459 176.094 -0.050 0.000 1.054 59 V CA 2.087 64.396 62.300 0.015 0.000 1.015 59 V CB -0.761 31.089 31.823 0.045 0.000 0.638 59 V HN 0.497 nan 8.190 nan 0.000 0.444 60 D N -0.001 120.359 120.400 -0.067 0.000 2.104 60 D HA -0.207 4.443 4.640 0.016 0.000 0.194 60 D C 2.157 178.399 176.300 -0.097 0.000 0.994 60 D CA 1.890 55.848 54.000 -0.070 0.000 0.830 60 D CB -0.117 40.645 40.800 -0.064 0.000 0.959 60 D HN 0.618 nan 8.370 nan 0.000 0.452 61 E N -0.721 119.394 120.200 -0.141 0.000 2.158 61 E HA -0.005 4.355 4.350 0.016 0.000 0.191 61 E C 2.279 178.751 176.600 -0.212 0.000 0.982 61 E CA 0.386 56.648 56.400 -0.230 0.000 0.823 61 E CB 0.188 29.721 29.700 -0.279 0.000 0.766 61 E HN 0.395 nan 8.360 nan 0.000 0.468 62 I N -0.592 119.903 120.570 -0.124 0.000 2.852 62 I HA 0.032 4.212 4.170 0.016 0.000 0.264 62 I C 1.575 177.755 176.117 0.104 0.000 1.179 62 I CA 0.663 61.926 61.300 -0.062 0.000 1.480 62 I CB 0.288 38.127 38.000 -0.267 0.000 1.111 62 I HN 0.283 nan 8.210 nan 0.000 0.441 63 G N 1.126 109.940 108.800 0.022 0.000 2.175 63 G HA2 -0.208 3.762 3.960 0.016 0.000 0.244 63 G HA3 -0.208 3.762 3.960 0.016 0.000 0.244 63 G C 0.069 174.971 174.900 0.003 0.000 0.982 63 G CA 0.151 45.264 45.100 0.021 0.000 0.641 63 G HN 0.322 nan 8.290 nan 0.000 0.527 64 V N -1.310 118.609 119.914 0.009 0.000 3.282 64 V HA 0.894 5.024 4.120 0.016 0.000 0.295 64 V C 0.367 176.457 176.094 -0.006 0.000 1.451 64 V CA 1.257 63.535 62.300 -0.036 0.000 1.062 64 V CB 1.696 33.518 31.823 -0.002 0.000 1.128 64 V HN 2.415 nan 8.190 nan 0.000 0.456 65 G N 1.563 110.231 108.800 -0.221 0.000 2.525 65 G HA2 0.142 4.112 3.960 0.016 0.000 0.685 65 G HA3 0.142 4.112 3.960 0.016 0.000 0.685 65 G C -1.855 172.688 174.900 -0.594 0.000 1.290 65 G CA -0.030 44.879 45.100 -0.319 0.000 0.915 65 G HN 1.545 nan 8.290 nan 0.000 0.548 66 Y N -1.922 118.165 120.300 -0.355 0.000 2.605 66 Y HA 0.675 5.233 4.550 0.013 0.000 0.343 66 Y C 0.334 175.938 175.900 -0.492 0.000 1.036 66 Y CA -1.067 56.782 58.100 -0.418 0.000 1.065 66 Y CB 2.425 40.517 38.460 -0.614 0.000 1.288 66 Y HN 0.513 nan 8.280 nan 0.000 0.481 67 V N 2.295 122.023 119.914 -0.310 0.000 2.409 67 V HA 0.407 4.536 4.120 0.016 0.000 0.291 67 V C -1.271 174.599 176.094 -0.373 0.000 1.020 67 V CA -1.048 61.124 62.300 -0.214 0.000 0.848 67 V CB 0.709 32.519 31.823 -0.021 0.000 0.990 67 V HN 0.563 nan 8.190 nan 0.000 0.430 68 Y N 1.690 122.027 120.300 0.063 0.000 2.446 68 Y HA 0.656 5.214 4.550 0.014 0.000 0.338 68 Y C -0.013 175.909 175.900 0.037 0.000 1.055 68 Y CA -1.159 56.963 58.100 0.037 0.000 1.101 68 Y CB 1.544 40.008 38.460 0.006 0.000 1.221 68 Y HN 0.540 nan 8.280 nan 0.000 0.460 69 D N 0.989 121.504 120.400 0.192 0.000 2.350 69 D HA 0.664 5.313 4.640 0.016 0.000 0.245 69 D C -0.839 175.518 176.300 0.094 0.000 1.036 69 D CA -0.368 53.703 54.000 0.117 0.000 0.848 69 D CB 1.754 42.607 40.800 0.088 0.000 1.307 69 D HN 0.698 nan 8.370 nan 0.000 0.469 70 S N 0.484 116.224 115.700 0.067 0.000 2.750 70 S HA 0.633 5.113 4.470 0.016 0.000 0.276 70 S C 0.722 175.342 174.600 0.034 0.000 1.165 70 S CA -0.049 58.176 58.200 0.042 0.000 1.047 70 S CB 0.940 64.158 63.200 0.030 0.000 1.056 70 S HN 0.699 nan 8.310 nan 0.000 0.481 71 G N 2.264 111.081 108.800 0.029 0.000 2.561 71 G HA2 -0.186 3.784 3.960 0.016 0.000 0.289 71 G HA3 -0.186 3.784 3.960 0.016 0.000 0.289 71 G C 1.088 176.007 174.900 0.030 0.000 1.169 71 G CA 1.329 46.444 45.100 0.025 0.000 0.980 71 G HN 2.179 nan 8.290 nan 0.000 0.550 72 S N -0.510 115.206 115.700 0.027 0.000 2.574 72 S HA 0.631 5.110 4.470 0.016 0.000 0.242 72 S C 0.064 174.683 174.600 0.032 0.000 0.982 72 S CA 0.587 58.805 58.200 0.030 0.000 0.977 72 S CB 0.600 63.815 63.200 0.024 0.000 0.814 72 S HN 1.354 nan 8.310 nan 0.000 0.464 73 V N 1.107 121.042 119.914 0.035 0.000 2.789 73 V HA 0.643 4.773 4.120 0.016 0.000 0.311 73 V C -0.374 175.751 176.094 0.052 0.000 1.073 73 V CA -0.569 61.752 62.300 0.036 0.000 0.921 73 V CB 2.134 33.972 31.823 0.025 0.000 1.009 73 V HN 0.383 nan 8.190 nan 0.000 0.426 74 S N 1.850 117.585 115.700 0.059 0.000 2.638 74 S HA 0.787 5.267 4.470 0.016 0.000 0.302 74 S C -1.498 173.157 174.600 0.093 0.000 1.096 74 S CA -0.788 57.461 58.200 0.081 0.000 0.953 74 S CB 1.890 65.136 63.200 0.077 0.000 1.107 74 S HN 0.854 nan 8.310 nan 0.000 0.503 75 D N 0.532 121.007 120.400 0.124 0.000 2.896 75 D HA 0.310 4.960 4.640 0.016 0.000 0.241 75 D C -1.442 174.952 176.300 0.157 0.000 1.188 75 D CA -0.419 53.661 54.000 0.134 0.000 0.879 75 D CB 0.922 41.796 40.800 0.123 0.000 1.553 75 D HN 0.475 nan 8.370 nan 0.000 0.515 76 Y N 2.130 122.462 120.300 0.053 0.000 2.335 76 Y HA 0.468 5.025 4.550 0.011 0.000 0.331 76 Y C -0.359 175.586 175.900 0.075 0.000 1.094 76 Y CA -0.033 58.094 58.100 0.045 0.000 1.253 76 Y CB 0.636 39.114 38.460 0.029 0.000 1.203 76 Y HN 0.204 nan 8.280 nan 0.000 0.508 77 R N 5.956 126.077 120.500 -0.631 0.000 2.686 77 R HA 0.591 4.940 4.340 0.016 0.000 0.283 77 R C -2.155 173.885 176.300 -0.434 0.000 0.978 77 R CA -1.307 54.602 56.100 -0.319 0.000 0.897 77 R CB 2.215 32.565 30.300 0.083 0.000 1.192 77 R HN 0.682 nan 8.270 nan 0.000 0.457 78 L N 1.692 122.869 121.223 -0.076 0.000 2.439 78 L HA 0.354 4.703 4.340 0.016 0.000 0.270 78 L C 0.007 176.987 176.870 0.183 0.000 0.972 78 L CA 0.211 55.099 54.840 0.079 0.000 0.836 78 L CB 2.030 44.211 42.059 0.202 0.000 1.255 78 L HN 0.776 nan 8.230 nan 0.000 0.404 79 S N 0.985 116.784 115.700 0.166 0.000 2.728 79 S HA 0.321 4.800 4.470 0.016 0.000 0.257 79 S C 0.060 174.749 174.600 0.149 0.000 1.060 79 S CA -0.435 57.859 58.200 0.156 0.000 1.126 79 S CB -0.182 63.091 63.200 0.121 0.000 1.099 79 S HN 0.642 nan 8.310 nan 0.000 0.617 80 E N 1.767 122.060 120.200 0.155 0.000 2.366 80 E HA 0.224 4.583 4.350 0.016 0.000 0.266 80 E C 0.824 177.510 176.600 0.143 0.000 1.015 80 E CA -0.062 56.422 56.400 0.140 0.000 0.906 80 E CB 0.964 30.746 29.700 0.137 0.000 0.979 80 E HN 0.341 nan 8.360 nan 0.000 0.443 81 I N 3.854 124.502 120.570 0.130 0.000 2.127 81 I HA -0.368 3.812 4.170 0.016 0.000 0.241 81 I C 2.474 178.685 176.117 0.157 0.000 1.075 81 I CA 2.328 63.711 61.300 0.140 0.000 1.334 81 I CB -0.154 37.914 38.000 0.114 0.000 1.040 81 I HN 0.605 nan 8.210 nan 0.000 0.405 82 K N 1.268 121.743 120.400 0.126 0.000 1.977 82 K HA -0.177 4.152 4.320 0.016 0.000 0.218 82 K C 0.049 176.756 176.600 0.179 0.000 1.051 82 K CA 2.203 58.565 56.287 0.126 0.000 0.953 82 K CB -2.655 29.897 32.500 0.088 0.000 0.727 82 K HN 0.395 nan 8.250 nan 0.000 0.445 83 P HA -0.157 nan 4.420 nan 0.000 0.216 83 P C 1.579 179.018 177.300 0.232 0.000 1.150 83 P CA 1.010 64.218 63.100 0.179 0.000 0.843 83 P CB -0.070 31.713 31.700 0.139 0.000 0.787 84 L N -0.883 120.471 121.223 0.219 0.000 2.012 84 L HA -0.214 4.135 4.340 0.016 0.000 0.210 84 L C 2.487 179.502 176.870 0.241 0.000 1.073 84 L CA 1.983 56.968 54.840 0.242 0.000 0.748 84 L CB -1.611 40.579 42.059 0.219 0.000 0.891 84 L HN 0.096 nan 8.230 nan 0.000 0.431 85 H N -0.860 118.293 119.070 0.139 0.000 2.319 85 H HA -0.199 4.367 4.556 0.016 0.000 0.299 85 H C 2.072 177.464 175.328 0.105 0.000 1.092 85 H CA 2.033 58.143 56.048 0.103 0.000 1.302 85 H CB 0.060 29.873 29.762 0.084 0.000 1.373 85 H HN 0.470 nan 8.280 nan 0.000 0.497 86 N N 0.131 118.976 118.700 0.242 0.000 2.080 86 N HA -0.177 4.573 4.740 0.016 0.000 0.189 86 N C 2.000 177.635 175.510 0.207 0.000 1.036 86 N CA 1.420 54.589 53.050 0.198 0.000 0.846 86 N CB -0.728 37.889 38.487 0.217 0.000 1.015 86 N HN 0.242 nan 8.380 nan 0.000 0.423 87 F N 1.209 121.239 119.950 0.133 0.000 2.046 87 F HA -0.100 4.434 4.527 0.013 0.000 0.297 87 F C 1.993 177.772 175.800 -0.034 0.000 1.123 87 F CA 1.460 59.525 58.000 0.108 0.000 1.199 87 F CB -0.708 38.283 39.000 -0.015 0.000 0.972 87 F HN 0.086 nan 8.300 nan 0.000 0.474 88 L N -0.518 120.564 121.223 -0.235 0.000 2.042 88 L HA -0.274 4.076 4.340 0.016 0.000 0.210 88 L C 2.397 179.085 176.870 -0.304 0.000 1.076 88 L CA 1.954 56.577 54.840 -0.362 0.000 0.749 88 L CB -1.231 40.734 42.059 -0.156 0.000 0.893 88 L HN 0.206 nan 8.230 nan 0.000 0.432 89 T N -0.908 113.489 114.554 -0.261 0.000 2.759 89 T HA -0.242 4.117 4.350 0.016 0.000 0.269 89 T C 1.866 176.475 174.700 -0.153 0.000 1.042 89 T CA 1.381 63.342 62.100 -0.232 0.000 1.140 89 T CB -0.104 68.616 68.868 -0.246 0.000 0.864 89 T HN 0.427 nan 8.240 nan 0.000 0.455 90 Q N -0.376 119.361 119.800 -0.105 0.000 2.269 90 Q HA 0.148 4.498 4.340 0.016 0.000 0.201 90 Q C 2.128 178.109 176.000 -0.031 0.000 0.946 90 Q CA 0.533 56.334 55.803 -0.003 0.000 0.877 90 Q CB -0.064 28.771 28.738 0.162 0.000 0.963 90 Q HN 0.333 nan 8.270 nan 0.000 0.472 91 L N 1.020 122.092 121.223 -0.252 0.000 2.209 91 L HA -0.135 4.214 4.340 0.016 0.000 0.207 91 L C 2.206 178.996 176.870 -0.132 0.000 1.094 91 L CA 1.441 56.131 54.840 -0.250 0.000 0.790 91 L CB -0.138 41.506 42.059 -0.692 0.000 0.932 91 L HN 0.122 nan 8.230 nan 0.000 0.447 92 Q N -0.233 119.445 119.800 -0.203 0.000 2.226 92 Q HA -0.085 4.265 4.340 0.016 0.000 0.204 92 Q C -0.811 175.051 176.000 -0.230 0.000 0.975 92 Q CA 1.600 57.295 55.803 -0.180 0.000 0.866 92 Q CB -2.364 26.273 28.738 -0.167 0.000 0.915 92 Q HN 0.303 nan 8.270 nan 0.000 0.440 93 P HA -0.091 nan 4.420 nan 0.000 0.220 93 P C 0.129 177.066 177.300 -0.606 0.000 1.148 93 P CA 1.044 63.789 63.100 -0.593 0.000 0.803 93 P CB -0.089 31.049 31.700 -0.937 0.000 0.782 94 F N -2.069 117.838 119.950 -0.071 0.000 2.749 94 F HA 0.189 4.725 4.527 0.015 0.000 0.300 94 F C 1.134 176.898 175.800 -0.059 0.000 1.103 94 F CA -0.323 57.642 58.000 -0.059 0.000 1.342 94 F CB -0.758 38.206 39.000 -0.060 0.000 1.098 94 F HN -0.242 nan 8.300 nan 0.000 0.586 95 L N 0.969 122.215 121.223 0.038 0.000 2.397 95 L HA 0.156 4.506 4.340 0.016 0.000 0.271 95 L C 1.173 178.042 176.870 -0.002 0.000 1.148 95 L CA 0.156 55.006 54.840 0.018 0.000 0.825 95 L CB 1.070 43.125 42.059 -0.006 0.000 1.117 95 L HN 0.088 nan 8.230 nan 0.000 0.456 96 K N 2.229 122.630 120.400 0.001 0.000 2.325 96 K HA 0.206 4.535 4.320 0.016 0.000 0.203 96 K C 1.570 178.161 176.600 -0.015 0.000 1.128 96 K CA 0.337 56.618 56.287 -0.009 0.000 0.931 96 K CB 0.274 32.770 32.500 -0.005 0.000 1.125 96 K HN 0.472 nan 8.250 nan 0.000 0.487 97 L N 0.924 122.139 121.223 -0.013 0.000 2.307 97 L HA 0.028 4.378 4.340 0.016 0.000 0.211 97 L C 1.225 178.090 176.870 -0.009 0.000 1.099 97 L CA 1.001 55.831 54.840 -0.016 0.000 0.816 97 L CB 0.096 42.141 42.059 -0.022 0.000 0.952 97 L HN 0.024 nan 8.230 nan 0.000 0.455 98 K N -0.612 119.788 120.400 0.000 0.000 2.478 98 K HA 0.078 4.408 4.320 0.016 0.000 0.205 98 K C 1.299 177.900 176.600 0.001 0.000 1.033 98 K CA -0.142 56.151 56.287 0.011 0.000 1.091 98 K CB 0.700 33.224 32.500 0.041 0.000 0.844 98 K HN 0.122 nan 8.250 nan 0.000 0.507 99 Q N 1.923 121.712 119.800 -0.018 0.000 2.096 99 Q HA -0.174 4.175 4.340 0.016 0.000 0.204 99 Q C 1.341 177.314 176.000 -0.045 0.000 0.982 99 Q CA 1.709 57.488 55.803 -0.040 0.000 0.850 99 Q CB 0.238 28.944 28.738 -0.054 0.000 0.901 99 Q HN 0.202 nan 8.270 nan 0.000 0.422 100 K N -0.204 120.173 120.400 -0.038 0.000 2.057 100 K HA -0.186 4.144 4.320 0.016 0.000 0.206 100 K C 2.188 178.766 176.600 -0.036 0.000 1.050 100 K CA 1.486 57.745 56.287 -0.046 0.000 0.935 100 K CB -0.036 32.440 32.500 -0.040 0.000 0.715 100 K HN 0.185 nan 8.250 nan 0.000 0.439 101 Q N 0.645 120.438 119.800 -0.011 0.000 2.061 101 Q HA -0.143 4.207 4.340 0.016 0.000 0.204 101 Q C 2.131 178.138 176.000 0.013 0.000 0.984 101 Q CA 1.963 57.773 55.803 0.012 0.000 0.846 101 Q CB -0.354 28.405 28.738 0.035 0.000 0.902 101 Q HN 0.378 nan 8.270 nan 0.000 0.421 102 A N 0.902 123.725 122.820 0.005 0.000 1.902 102 A HA -0.225 4.104 4.320 0.016 0.000 0.217 102 A C 1.804 179.361 177.584 -0.045 0.000 1.181 102 A CA 1.706 53.738 52.037 -0.009 0.000 0.623 102 A CB -0.565 18.412 19.000 -0.038 0.000 0.818 102 A HN 0.314 nan 8.150 nan 0.000 0.443 103 N N 0.059 118.719 118.700 -0.068 0.000 2.188 103 N HA -0.062 4.687 4.740 0.016 0.000 0.184 103 N C 1.643 177.087 175.510 -0.110 0.000 1.018 103 N CA 1.154 54.146 53.050 -0.097 0.000 0.858 103 N CB -0.459 37.962 38.487 -0.110 0.000 0.989 103 N HN 0.508 nan 8.380 nan 0.000 0.426 104 L N 0.244 121.413 121.223 -0.090 0.000 2.083 104 L HA -0.098 4.251 4.340 0.016 0.000 0.209 104 L C 2.186 179.044 176.870 -0.021 0.000 1.083 104 L CA 0.654 55.434 54.840 -0.100 0.000 0.752 104 L CB -0.304 41.729 42.059 -0.043 0.000 0.899 104 L HN -0.035 nan 8.230 nan 0.000 0.433 105 V N 0.038 119.966 119.914 0.023 0.000 2.358 105 V HA -0.271 3.859 4.120 0.016 0.000 0.246 105 V C 2.365 178.508 176.094 0.082 0.000 1.047 105 V CA 1.515 63.860 62.300 0.075 0.000 1.035 105 V CB -0.300 31.577 31.823 0.090 0.000 0.658 105 V HN 0.340 nan 8.190 nan 0.000 0.452 106 L N 0.074 121.315 121.223 0.030 0.000 2.083 106 L HA -0.217 4.132 4.340 0.016 0.000 0.209 106 L C 2.582 179.499 176.870 0.079 0.000 1.083 106 L CA 1.990 56.860 54.840 0.050 0.000 0.752 106 L CB -0.642 41.379 42.059 -0.064 0.000 0.899 106 L HN 0.348 nan 8.230 nan 0.000 0.433 107 K N 0.928 121.312 120.400 -0.025 0.000 2.155 107 K HA -0.125 4.204 4.320 0.016 0.000 0.203 107 K C 2.051 178.709 176.600 0.095 0.000 1.052 107 K CA 1.053 57.282 56.287 -0.096 0.000 0.948 107 K CB 0.023 32.266 32.500 -0.428 0.000 0.728 107 K HN 0.259 nan 8.250 nan 0.000 0.448 108 I N 1.139 121.827 120.570 0.198 0.000 2.252 108 I HA -0.269 3.910 4.170 0.016 0.000 0.245 108 I C 2.281 178.540 176.117 0.238 0.000 1.102 108 I CA 1.022 62.530 61.300 0.348 0.000 1.385 108 I CB -0.162 38.002 38.000 0.274 0.000 1.064 108 I HN 0.146 nan 8.210 nan 0.000 0.414 109 I N 0.755 121.440 120.570 0.193 0.000 2.179 109 I HA -0.296 3.883 4.170 0.016 0.000 0.242 109 I C 2.383 178.576 176.117 0.126 0.000 1.088 109 I CA 1.678 63.079 61.300 0.169 0.000 1.357 109 I CB -0.393 37.744 38.000 0.229 0.000 1.051 109 I HN 0.237 nan 8.210 nan 0.000 0.409 110 E N 0.045 120.324 120.200 0.133 0.000 2.153 110 E HA -0.277 4.082 4.350 0.016 0.000 0.194 110 E C 1.908 178.573 176.600 0.109 0.000 0.988 110 E CA 0.885 57.335 56.400 0.083 0.000 0.811 110 E CB -0.028 29.728 29.700 0.094 0.000 0.746 110 E HN 0.356 nan 8.360 nan 0.000 0.466 111 Q N -0.038 119.868 119.800 0.176 0.000 2.360 111 Q HA 0.053 4.402 4.340 0.016 0.000 0.202 111 Q C 1.447 177.538 176.000 0.151 0.000 0.915 111 Q CA -0.046 55.875 55.803 0.196 0.000 0.943 111 Q CB 0.244 29.197 28.738 0.357 0.000 1.064 111 Q HN 0.143 nan 8.270 nan 0.000 0.511 112 L N 0.788 122.094 121.223 0.139 0.000 1.971 112 L HA -0.150 4.200 4.340 0.016 0.000 0.215 112 L C -0.971 175.971 176.870 0.121 0.000 1.072 112 L CA 2.227 57.145 54.840 0.129 0.000 0.758 112 L CB -1.202 40.928 42.059 0.118 0.000 0.889 112 L HN 0.197 nan 8.230 nan 0.000 0.433 113 P HA -0.229 nan 4.420 nan 0.000 0.217 113 P C 1.959 179.318 177.300 0.098 0.000 1.162 113 P CA 2.483 65.634 63.100 0.085 0.000 0.901 113 P CB -0.294 31.444 31.700 0.063 0.000 0.793 114 S N -0.722 115.034 115.700 0.093 0.000 2.402 114 S HA -0.075 4.405 4.470 0.016 0.000 0.229 114 S C 2.091 176.755 174.600 0.107 0.000 1.021 114 S CA 1.094 59.347 58.200 0.089 0.000 0.974 114 S CB -1.465 61.780 63.200 0.075 0.000 0.800 114 S HN 0.154 nan 8.310 nan 0.000 0.484 115 A N 1.417 124.308 122.820 0.118 0.000 2.125 115 A HA 0.086 4.416 4.320 0.016 0.000 0.219 115 A C 2.124 179.892 177.584 0.308 0.000 1.156 115 A CA 1.393 53.519 52.037 0.148 0.000 0.671 115 A CB -0.518 18.549 19.000 0.112 0.000 0.794 115 A HN 0.527 nan 8.150 nan 0.000 0.459 116 K N -0.979 119.584 120.400 0.273 0.000 2.444 116 K HA 0.144 4.474 4.320 0.016 0.000 0.193 116 K C 1.852 178.625 176.600 0.288 0.000 1.024 116 K CA 0.918 57.387 56.287 0.304 0.000 1.077 116 K CB 0.111 32.710 32.500 0.165 0.000 0.833 116 K HN 0.554 nan 8.250 nan 0.000 0.517 117 E N -0.001 120.348 120.200 0.248 0.000 2.340 117 E HA 0.062 4.422 4.350 0.016 0.000 0.198 117 E C 0.414 177.164 176.600 0.250 0.000 0.961 117 E CA 0.620 57.136 56.400 0.195 0.000 0.905 117 E CB 0.569 30.335 29.700 0.112 0.000 0.884 117 E HN 0.250 nan 8.360 nan 0.000 0.491 118 S N -1.028 114.795 115.700 0.206 0.000 2.575 118 S HA 0.521 5.001 4.470 0.016 0.000 0.278 118 S C -2.632 171.831 174.600 -0.229 0.000 1.139 118 S CA -1.029 57.217 58.200 0.076 0.000 0.954 118 S CB 2.392 65.608 63.200 0.026 0.000 1.054 118 S HN -0.083 nan 8.310 nan 0.000 0.483 119 P HA -0.018 nan 4.420 nan 0.000 0.215 119 P C 1.542 178.633 177.300 -0.349 0.000 1.153 119 P CA 2.244 64.889 63.100 -0.759 0.000 0.853 119 P CB -0.407 31.087 31.700 -0.343 0.000 0.788 120 D N 0.037 120.321 120.400 -0.194 0.000 2.144 120 D HA -0.222 4.428 4.640 0.016 0.000 0.199 120 D C 1.976 178.179 176.300 -0.162 0.000 0.984 120 D CA 1.713 55.629 54.000 -0.139 0.000 0.834 120 D CB -0.914 39.834 40.800 -0.087 0.000 0.955 120 D HN 0.094 nan 8.370 nan 0.000 0.465 121 K N -0.740 119.570 120.400 -0.150 0.000 2.103 121 K HA 0.059 4.388 4.320 0.016 0.000 0.204 121 K C 1.670 178.146 176.600 -0.207 0.000 1.052 121 K CA 0.697 56.892 56.287 -0.154 0.000 0.945 121 K CB -0.817 31.641 32.500 -0.070 0.000 0.722 121 K HN 0.449 nan 8.250 nan 0.000 0.443 122 F N 0.839 120.575 119.950 -0.356 0.000 2.075 122 F HA -0.123 4.421 4.527 0.029 0.000 0.297 122 F C 1.712 177.312 175.800 -0.334 0.000 1.113 122 F CA 1.516 59.308 58.000 -0.348 0.000 1.218 122 F CB -0.329 38.344 39.000 -0.545 0.000 0.984 122 F HN -0.024 nan 8.300 nan 0.000 0.472 123 L N 0.254 121.343 121.223 -0.223 0.000 2.043 123 L HA -0.282 4.067 4.340 0.016 0.000 0.212 123 L C 2.550 179.189 176.870 -0.386 0.000 1.075 123 L CA 2.047 56.725 54.840 -0.270 0.000 0.752 123 L CB -0.761 41.203 42.059 -0.160 0.000 0.891 123 L HN 0.328 nan 8.230 nan 0.000 0.432 124 E N -0.108 119.841 120.200 -0.418 0.000 2.038 124 E HA -0.223 4.137 4.350 0.016 0.000 0.195 124 E C 2.152 178.144 176.600 -1.013 0.000 1.000 124 E CA 1.825 57.875 56.400 -0.583 0.000 0.803 124 E CB 0.040 29.430 29.700 -0.516 0.000 0.750 124 E HN 0.267 nan 8.360 nan 0.000 0.448 125 V N 0.563 119.871 119.914 -1.010 0.000 2.594 125 V HA -0.299 3.831 4.120 0.016 0.000 0.253 125 V C 2.454 178.189 176.094 -0.598 0.000 1.069 125 V CA 1.498 63.201 62.300 -0.994 0.000 1.082 125 V CB -0.441 31.034 31.823 -0.581 0.000 0.680 125 V HN 0.560 nan 8.190 nan 0.000 0.469 126 C N 0.642 119.580 119.300 -0.604 0.000 2.435 126 C HA -0.127 4.342 4.460 0.016 0.000 0.279 126 C C 3.098 177.931 174.990 -0.261 0.000 1.321 126 C CA 1.618 60.377 59.018 -0.432 0.000 1.752 126 C CB -1.240 26.221 27.740 -0.466 0.000 1.959 126 C HN 0.795 nan 8.230 nan 0.000 0.500 127 T N -2.231 112.148 114.554 -0.292 0.000 2.904 127 T HA -0.136 4.223 4.350 0.016 0.000 0.267 127 T C 1.523 176.255 174.700 0.054 0.000 1.059 127 T CA 1.033 63.056 62.100 -0.128 0.000 1.137 127 T CB -0.356 68.441 68.868 -0.119 0.000 0.879 127 T HN 0.559 nan 8.240 nan 0.000 0.467 128 W N 1.432 122.686 121.300 -0.078 0.000 2.363 128 W HA 0.084 4.746 4.660 0.004 0.000 0.296 128 W C 2.401 178.889 176.519 -0.052 0.000 1.212 128 W CA -0.575 56.737 57.345 -0.056 0.000 1.260 128 W CB -1.451 27.979 29.460 -0.051 0.000 1.131 128 W HN 0.175 nan 8.180 nan 0.000 0.530 129 V N 0.759 120.747 119.914 0.123 0.000 2.358 129 V HA -0.272 3.858 4.120 0.016 0.000 0.246 129 V C 1.995 178.110 176.094 0.036 0.000 1.047 129 V CA 2.235 64.567 62.300 0.054 0.000 1.035 129 V CB -0.886 30.924 31.823 -0.021 0.000 0.658 129 V HN -0.046 nan 8.190 nan 0.000 0.452 130 D N -0.187 120.222 120.400 0.015 0.000 2.133 130 D HA -0.212 4.438 4.640 0.016 0.000 0.195 130 D C 2.328 178.646 176.300 0.030 0.000 0.997 130 D CA 1.353 55.359 54.000 0.010 0.000 0.840 130 D CB -0.234 40.564 40.800 -0.005 0.000 0.947 130 D HN 0.525 nan 8.370 nan 0.000 0.452 131 Q N -0.308 119.527 119.800 0.058 0.000 2.119 131 Q HA -0.035 4.315 4.340 0.016 0.000 0.201 131 Q C 2.397 178.420 176.000 0.037 0.000 0.972 131 Q CA 0.577 56.411 55.803 0.052 0.000 0.847 131 Q CB 0.048 28.830 28.738 0.073 0.000 0.903 131 Q HN 0.341 nan 8.270 nan 0.000 0.433 132 I N 0.511 121.109 120.570 0.048 0.000 2.179 132 I HA -0.281 3.899 4.170 0.016 0.000 0.242 132 I C 2.369 178.503 176.117 0.028 0.000 1.088 132 I CA 1.097 62.420 61.300 0.038 0.000 1.357 132 I CB -0.336 37.696 38.000 0.052 0.000 1.051 132 I HN 0.155 nan 8.210 nan 0.000 0.409 133 A N 0.534 123.370 122.820 0.026 0.000 1.972 133 A HA -0.134 4.196 4.320 0.016 0.000 0.219 133 A C 2.504 180.095 177.584 0.011 0.000 1.169 133 A CA 1.719 53.766 52.037 0.017 0.000 0.635 133 A CB -0.807 18.201 19.000 0.012 0.000 0.810 133 A HN 0.434 nan 8.150 nan 0.000 0.446 134 A N -0.385 122.442 122.820 0.012 0.000 1.972 134 A HA 0.018 4.348 4.320 0.016 0.000 0.219 134 A C 2.091 179.678 177.584 0.004 0.000 1.169 134 A CA 1.428 53.469 52.037 0.007 0.000 0.635 134 A CB -0.478 18.527 19.000 0.009 0.000 0.810 134 A HN 0.475 nan 8.150 nan 0.000 0.446 135 L N -0.403 120.824 121.223 0.006 0.000 2.179 135 L HA -0.022 4.328 4.340 0.016 0.000 0.208 135 L C 0.600 177.470 176.870 0.001 0.000 1.096 135 L CA -0.040 54.801 54.840 0.002 0.000 0.779 135 L CB -0.531 41.529 42.059 0.002 0.000 0.922 135 L HN 0.263 nan 8.230 nan 0.000 0.443 136 N N 0.246 118.949 118.700 0.005 0.000 2.354 136 N HA -0.009 4.741 4.740 0.016 0.000 0.246 136 N C -0.150 175.358 175.510 -0.004 0.000 1.285 136 N CA -0.023 53.028 53.050 0.002 0.000 0.925 136 N CB 0.250 38.742 38.487 0.007 0.000 1.174 136 N HN -0.058 nan 8.380 nan 0.000 0.478 137 D N -0.201 120.194 120.400 -0.008 0.000 2.934 137 D HA -0.021 4.628 4.640 0.016 0.000 0.237 137 D C -0.069 176.226 176.300 -0.008 0.000 1.158 137 D CA 0.224 54.218 54.000 -0.010 0.000 0.971 137 D CB -0.647 40.143 40.800 -0.016 0.000 1.123 137 D HN 0.194 nan 8.370 nan 0.000 0.467 138 S N 0.432 116.130 115.700 -0.004 0.000 2.546 138 S HA 0.028 4.508 4.470 0.016 0.000 0.290 138 S C 1.180 175.778 174.600 -0.003 0.000 1.290 138 S CA 0.324 58.523 58.200 -0.002 0.000 1.069 138 S CB 0.728 63.928 63.200 0.001 0.000 0.846 138 S HN 0.259 nan 8.310 nan 0.000 0.495 139 K N 1.338 121.736 120.400 -0.003 0.000 2.574 139 K HA 0.088 4.418 4.320 0.016 0.000 0.215 139 K C 0.691 177.289 176.600 -0.002 0.000 1.485 139 K CA 0.496 56.781 56.287 -0.004 0.000 1.006 139 K CB 0.751 33.248 32.500 -0.006 0.000 1.254 139 K HN 0.721 nan 8.250 nan 0.000 0.580 140 T N -1.492 113.062 114.554 -0.001 0.000 3.393 140 T HA 0.273 4.633 4.350 0.016 0.000 0.298 140 T C -0.029 174.673 174.700 0.003 0.000 1.004 140 T CA -0.546 61.555 62.100 0.001 0.000 0.956 140 T CB 0.177 69.044 68.868 -0.000 0.000 1.182 140 T HN -0.078 nan 8.240 nan 0.000 0.497 141 R N 1.265 121.767 120.500 0.004 0.000 2.590 141 R HA 0.335 4.685 4.340 0.016 0.000 0.274 141 R C 0.693 176.997 176.300 0.008 0.000 1.061 141 R CA 0.135 56.239 56.100 0.006 0.000 1.081 141 R CB 0.535 30.838 30.300 0.004 0.000 0.984 141 R HN 0.252 nan 8.270 nan 0.000 0.448 142 K N 0.870 121.278 120.400 0.012 0.000 2.418 142 K HA 0.119 4.448 4.320 0.016 0.000 0.208 142 K C -0.196 176.416 176.600 0.019 0.000 1.261 142 K CA 0.303 56.600 56.287 0.016 0.000 0.874 142 K CB 0.728 33.241 32.500 0.022 0.000 1.451 142 K HN 0.506 nan 8.250 nan 0.000 0.466 143 T N 2.745 117.315 114.554 0.026 0.000 2.749 143 T HA 0.192 4.552 4.350 0.016 0.000 0.295 143 T C 0.119 174.812 174.700 -0.012 0.000 0.936 143 T CA -0.273 61.842 62.100 0.026 0.000 1.060 143 T CB 1.210 70.119 68.868 0.068 0.000 0.904 143 T HN 0.323 nan 8.240 nan 0.000 0.500 144 T N -1.166 113.366 114.554 -0.036 0.000 2.773 144 T HA 0.457 4.817 4.350 0.016 0.000 0.278 144 T C 1.770 176.409 174.700 -0.102 0.000 1.011 144 T CA -0.193 61.872 62.100 -0.057 0.000 1.014 144 T CB 1.128 69.974 68.868 -0.036 0.000 1.293 144 T HN 0.350 nan 8.240 nan 0.000 0.554 145 S N 0.191 115.827 115.700 -0.108 0.000 2.383 145 S HA -0.180 4.299 4.470 0.016 0.000 0.229 145 S C 1.566 176.107 174.600 -0.099 0.000 1.030 145 S CA 1.566 59.685 58.200 -0.135 0.000 1.002 145 S CB -0.919 62.199 63.200 -0.138 0.000 0.829 145 S HN 0.775 nan 8.310 nan 0.000 0.467 146 E N 1.390 121.551 120.200 -0.065 0.000 2.077 146 E HA -0.054 4.305 4.350 0.016 0.000 0.193 146 E C 2.317 178.899 176.600 -0.030 0.000 0.989 146 E CA 1.750 58.125 56.400 -0.041 0.000 0.800 146 E CB -0.996 28.689 29.700 -0.025 0.000 0.746 146 E HN 0.634 nan 8.360 nan 0.000 0.452 147 T N 0.450 114.984 114.554 -0.033 0.000 2.635 147 T HA -0.184 4.175 4.350 0.016 0.000 0.267 147 T C 2.035 176.729 174.700 -0.009 0.000 1.040 147 T CA 1.559 63.656 62.100 -0.005 0.000 1.156 147 T CB -0.495 68.374 68.868 0.002 0.000 0.863 147 T HN -0.016 nan 8.240 nan 0.000 0.430 148 V N 1.423 121.265 119.914 -0.121 0.000 2.407 148 V HA -0.187 3.943 4.120 0.016 0.000 0.248 148 V C 2.611 178.711 176.094 0.009 0.000 1.055 148 V CA 1.881 64.098 62.300 -0.138 0.000 1.049 148 V CB -0.666 31.027 31.823 -0.218 0.000 0.662 148 V HN 0.378 nan 8.190 nan 0.000 0.455 149 R N 0.391 120.880 120.500 -0.018 0.000 2.066 149 R HA -0.133 4.217 4.340 0.016 0.000 0.232 149 R C 2.268 178.579 176.300 0.017 0.000 1.131 149 R CA 1.663 57.760 56.100 -0.006 0.000 0.955 149 R CB -0.465 29.819 30.300 -0.027 0.000 0.851 149 R HN 0.462 nan 8.270 nan 0.000 0.432 150 A N 0.158 122.991 122.820 0.021 0.000 2.019 150 A HA -0.056 4.273 4.320 0.016 0.000 0.219 150 A C 2.148 179.762 177.584 0.050 0.000 1.164 150 A CA 1.277 53.332 52.037 0.030 0.000 0.644 150 A CB -0.203 18.813 19.000 0.026 0.000 0.805 150 A HN 0.251 nan 8.150 nan 0.000 0.449 151 V N -0.058 119.906 119.914 0.083 0.000 2.407 151 V HA -0.156 3.974 4.120 0.016 0.000 0.245 151 V C 2.441 178.590 176.094 0.091 0.000 1.041 151 V CA 1.579 63.943 62.300 0.107 0.000 1.040 151 V CB -0.574 31.370 31.823 0.202 0.000 0.671 151 V HN 0.580 nan 8.190 nan 0.000 0.455 152 L N -0.268 121.013 121.223 0.096 0.000 2.201 152 L HA -0.113 4.236 4.340 0.016 0.000 0.212 152 L C 1.452 178.351 176.870 0.048 0.000 1.105 152 L CA 1.005 55.892 54.840 0.078 0.000 0.775 152 L CB -0.655 41.443 42.059 0.065 0.000 0.913 152 L HN 0.312 nan 8.230 nan 0.000 0.440 153 D N 0.553 120.975 120.400 0.036 0.000 2.403 153 D HA 0.043 4.692 4.640 0.016 0.000 0.260 153 D C 0.237 176.552 176.300 0.024 0.000 1.243 153 D CA 0.345 54.359 54.000 0.024 0.000 0.918 153 D CB 0.107 40.917 40.800 0.017 0.000 0.939 153 D HN 0.213 nan 8.370 nan 0.000 0.507 154 S N 0.000 115.718 115.700 0.030 0.000 2.498 154 S HA 0.000 4.479 4.470 0.016 0.000 0.327 154 S CA 0.000 58.214 58.200 0.024 0.000 1.107 154 S CB 0.000 63.214 63.200 0.023 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517