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 1xxq_1_A DATA FIRST_RESID 8 DATA SEQUENCE TQTTGTSQTI EVGLWGGPGG NAWDDGSYTG IREINLSHGD AIGAFSVIYD DATA SEQUENCE LNGQPFTGPT HPGNEPSFKT VKITLDFPNE FLVSVSGYTG VLARLATGKD DATA SEQUENCE VIRSLTFKTN KKTYGPYGKE EGTPFSLPIE NGLIVGFKGR SGFVVDAIGF DATA SEQUENCE HLSL 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.695 174.700 -0.008 0.000 1.109 8 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 8 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 9 Q N 1.837 121.632 119.800 -0.009 0.000 2.304 9 Q HA 0.529 4.868 4.340 -0.001 0.000 0.260 9 Q C 0.950 176.944 176.000 -0.010 0.000 0.965 9 Q CA 0.373 56.170 55.803 -0.010 0.000 0.898 9 Q CB 0.704 29.435 28.738 -0.011 0.000 1.196 9 Q HN 0.867 nan 8.270 nan 0.000 0.402 10 T N -0.859 113.689 114.554 -0.010 0.000 3.058 10 T HA 0.269 4.619 4.350 -0.001 0.000 0.278 10 T C 0.242 174.935 174.700 -0.011 0.000 0.974 10 T CA 0.102 62.196 62.100 -0.010 0.000 0.893 10 T CB 0.397 69.259 68.868 -0.009 0.000 1.138 10 T HN 0.459 nan 8.240 nan 0.000 0.529 11 T N -0.524 114.022 114.554 -0.013 0.000 2.900 11 T HA 0.596 4.946 4.350 -0.001 0.000 0.303 11 T C 0.817 175.507 174.700 -0.017 0.000 1.142 11 T CA 0.064 62.155 62.100 -0.014 0.000 1.007 11 T CB 1.498 70.357 68.868 -0.015 0.000 1.156 11 T HN 0.088 nan 8.240 nan 0.000 0.490 12 G N 1.418 110.207 108.800 -0.018 0.000 2.985 12 G HA2 0.237 4.196 3.960 -0.001 0.000 0.209 12 G HA3 0.237 4.196 3.960 -0.001 0.000 0.209 12 G C 0.321 175.204 174.900 -0.029 0.000 1.165 12 G CA 0.056 45.143 45.100 -0.022 0.000 0.776 12 G HN 0.693 nan 8.290 nan 0.000 0.541 13 T N 1.420 115.955 114.554 -0.031 0.000 2.767 13 T HA 0.470 4.820 4.350 -0.001 0.000 0.284 13 T C 0.625 175.299 174.700 -0.044 0.000 0.973 13 T CA -0.412 61.662 62.100 -0.043 0.000 0.996 13 T CB 1.579 70.421 68.868 -0.042 0.000 0.927 13 T HN 0.279 nan 8.240 nan 0.000 0.456 14 S N 3.511 119.177 115.700 -0.056 0.000 2.617 14 S HA 0.458 4.927 4.470 -0.001 0.000 0.259 14 S C -0.197 174.369 174.600 -0.057 0.000 1.301 14 S CA -0.754 57.415 58.200 -0.053 0.000 0.984 14 S CB 0.576 63.739 63.200 -0.061 0.000 0.954 14 S HN 0.850 nan 8.310 nan 0.000 0.572 15 Q N -0.917 118.857 119.800 -0.043 0.000 2.553 15 Q HA 0.727 5.067 4.340 -0.001 0.000 0.293 15 Q C -1.344 174.647 176.000 -0.015 0.000 1.038 15 Q CA -1.112 54.673 55.803 -0.029 0.000 0.777 15 Q CB 1.746 30.478 28.738 -0.010 0.000 1.487 15 Q HN 0.838 nan 8.270 nan 0.000 0.426 16 T N -2.114 112.455 114.554 0.024 0.000 2.883 16 T HA 0.602 4.951 4.350 -0.001 0.000 0.296 16 T C -0.106 174.647 174.700 0.088 0.000 1.117 16 T CA -0.836 61.297 62.100 0.055 0.000 1.006 16 T CB 0.875 69.788 68.868 0.074 0.000 1.191 16 T HN 0.572 nan 8.240 nan 0.000 0.508 17 I N 1.433 122.047 120.570 0.072 0.000 2.692 17 I HA 0.223 4.392 4.170 -0.001 0.000 0.284 17 I C 0.413 176.564 176.117 0.058 0.000 1.159 17 I CA 0.172 61.504 61.300 0.054 0.000 1.423 17 I CB 0.478 38.508 38.000 0.050 0.000 1.380 17 I HN 0.670 nan 8.210 nan 0.000 0.580 18 E N 5.382 125.578 120.200 -0.007 0.000 2.246 18 E HA 0.482 4.831 4.350 -0.001 0.000 0.266 18 E C -1.246 175.290 176.600 -0.106 0.000 0.880 18 E CA -0.696 55.640 56.400 -0.106 0.000 0.762 18 E CB 2.428 32.016 29.700 -0.186 0.000 1.180 18 E HN 0.400 nan 8.360 nan 0.000 0.416 19 V N -0.234 119.631 119.914 -0.082 0.000 2.815 19 V HA 1.008 5.127 4.120 -0.001 0.000 0.314 19 V C 0.422 176.302 176.094 -0.357 0.000 1.064 19 V CA 0.157 62.385 62.300 -0.121 0.000 0.952 19 V CB 1.122 33.023 31.823 0.130 0.000 1.020 19 V HN 0.927 nan 8.190 nan 0.000 0.439 20 G N 1.802 110.132 108.800 -0.782 0.000 2.466 20 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.316 20 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.316 20 G C -1.032 173.439 174.900 -0.715 0.000 1.270 20 G CA -0.501 43.911 45.100 -1.147 0.000 0.982 20 G HN 1.096 nan 8.290 nan 0.000 0.506 21 L N -0.277 120.590 121.223 -0.594 0.000 2.439 21 L HA 0.545 4.884 4.340 -0.001 0.000 0.261 21 L C 0.320 176.786 176.870 -0.674 0.000 1.153 21 L CA -0.676 53.818 54.840 -0.576 0.000 0.808 21 L CB 0.880 42.702 42.059 -0.394 0.000 1.126 21 L HN 0.545 nan 8.230 nan 0.000 0.460 22 W N 1.173 122.189 121.300 -0.473 0.000 2.573 22 W HA 0.573 5.233 4.660 -0.000 0.000 0.326 22 W C 0.448 176.684 176.519 -0.471 0.000 1.049 22 W CA -0.042 56.961 57.345 -0.571 0.000 1.220 22 W CB 1.661 30.448 29.460 -1.121 0.000 1.373 22 W HN 0.724 nan 8.180 nan 0.000 0.507 23 G N 0.982 109.700 108.800 -0.135 0.000 2.318 23 G HA2 0.205 4.164 3.960 -0.001 0.000 0.367 23 G HA3 0.205 4.164 3.960 -0.001 0.000 0.367 23 G C -0.618 174.240 174.900 -0.070 0.000 1.260 23 G CA -0.501 44.547 45.100 -0.086 0.000 1.055 23 G HN 0.755 nan 8.290 nan 0.000 0.484 24 G N -0.849 107.927 108.800 -0.041 0.000 2.552 24 G HA2 0.764 4.723 3.960 -0.001 0.000 0.318 24 G HA3 0.764 4.723 3.960 -0.001 0.000 0.318 24 G C -1.083 173.789 174.900 -0.046 0.000 1.240 24 G CA -0.208 44.873 45.100 -0.033 0.000 1.002 24 G HN 0.670 nan 8.290 nan 0.000 0.493 25 P HA 0.132 nan 4.420 nan 0.000 0.255 25 P C 1.043 178.336 177.300 -0.011 0.000 1.248 25 P CA 0.177 63.255 63.100 -0.036 0.000 0.807 25 P CB 0.439 32.119 31.700 -0.033 0.000 1.150 26 G N 0.073 108.879 108.800 0.010 0.000 2.653 26 G HA2 0.413 4.372 3.960 -0.001 0.000 0.265 26 G HA3 0.413 4.372 3.960 -0.001 0.000 0.265 26 G C 0.458 175.388 174.900 0.050 0.000 1.237 26 G CA 0.367 45.489 45.100 0.037 0.000 0.946 26 G HN 0.444 nan 8.290 nan 0.000 0.522 27 G N -0.389 108.458 108.800 0.079 0.000 2.645 27 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.246 27 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.246 27 G C -0.315 174.635 174.900 0.085 0.000 1.322 27 G CA -0.013 45.147 45.100 0.100 0.000 0.898 27 G HN 0.938 nan 8.290 nan 0.000 0.573 28 N N 0.600 119.371 118.700 0.120 0.000 2.321 28 N HA 0.613 5.352 4.740 -0.001 0.000 0.299 28 N C 0.433 176.031 175.510 0.146 0.000 1.048 28 N CA 0.254 53.375 53.050 0.119 0.000 0.836 28 N CB 1.847 40.413 38.487 0.133 0.000 1.269 28 N HN 1.164 nan 8.380 nan 0.000 0.486 29 A N 2.426 125.288 122.820 0.070 0.000 2.462 29 A HA 0.435 4.754 4.320 -0.001 0.000 0.243 29 A C -0.316 177.355 177.584 0.146 0.000 1.076 29 A CA -0.252 51.782 52.037 -0.005 0.000 0.773 29 A CB 0.217 19.192 19.000 -0.042 0.000 1.010 29 A HN 0.737 nan 8.150 nan 0.000 0.493 30 W N 0.699 122.006 121.300 0.012 0.000 3.118 30 W HA 0.682 5.341 4.660 -0.001 0.000 0.328 30 W C -1.903 174.661 176.519 0.074 0.000 1.239 30 W CA -0.857 56.519 57.345 0.050 0.000 1.176 30 W CB 1.552 31.010 29.460 -0.003 0.000 1.433 30 W HN 0.582 nan 8.180 nan 0.000 0.562 31 D N 1.320 122.042 120.400 0.536 0.000 2.613 31 D HA 0.114 4.753 4.640 -0.001 0.000 0.230 31 D C 0.064 176.692 176.300 0.546 0.000 1.365 31 D CA -0.279 53.998 54.000 0.463 0.000 0.976 31 D CB 1.476 42.433 40.800 0.261 0.000 1.415 31 D HN 0.236 nan 8.370 nan 0.000 0.589 32 D N 2.202 123.029 120.400 0.712 0.000 2.264 32 D HA 0.187 4.827 4.640 -0.001 0.000 0.208 32 D C 1.363 177.865 176.300 0.337 0.000 0.966 32 D CA 1.583 55.956 54.000 0.622 0.000 0.864 32 D CB 0.029 41.331 40.800 0.836 0.000 0.933 32 D HN 0.770 nan 8.370 nan 0.000 0.499 33 G N -0.166 108.721 108.800 0.144 0.000 2.548 33 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.208 33 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.208 33 G C -0.388 174.150 174.900 -0.603 0.000 1.308 33 G CA -0.171 44.743 45.100 -0.309 0.000 0.924 33 G HN 0.492 nan 8.290 nan 0.000 0.540 34 S N -0.889 114.294 115.700 -0.861 0.000 2.568 34 S HA 0.941 5.410 4.470 -0.001 0.000 0.302 34 S C -0.625 173.355 174.600 -1.032 0.000 1.082 34 S CA -0.407 57.365 58.200 -0.713 0.000 1.009 34 S CB 2.388 65.299 63.200 -0.481 0.000 1.069 34 S HN 1.149 nan 8.310 nan 0.000 0.500 35 Y N -0.589 119.535 120.300 -0.294 0.000 3.265 35 Y HA 0.523 5.073 4.550 -0.001 0.000 0.285 35 Y C 1.733 177.583 175.900 -0.083 0.000 1.889 35 Y CA -0.443 57.521 58.100 -0.226 0.000 1.021 35 Y CB 0.279 38.579 38.460 -0.267 0.000 1.513 35 Y HN 0.732 nan 8.280 nan 0.000 0.543 36 T N -2.160 112.500 114.554 0.176 0.000 3.054 36 T HA 0.641 4.990 4.350 -0.001 0.000 0.255 36 T C 0.365 175.190 174.700 0.210 0.000 1.035 36 T CA 0.340 62.529 62.100 0.147 0.000 0.941 36 T CB -0.118 68.832 68.868 0.137 0.000 1.026 36 T HN 1.092 nan 8.240 nan 0.000 0.533 37 G N 0.650 109.581 108.800 0.218 0.000 2.324 37 G HA2 0.451 4.410 3.960 -0.001 0.000 0.293 37 G HA3 0.451 4.410 3.960 -0.001 0.000 0.293 37 G C -2.179 172.815 174.900 0.156 0.000 1.297 37 G CA -1.084 44.160 45.100 0.239 0.000 0.853 37 G HN 0.328 nan 8.290 nan 0.000 0.535 38 I N 0.262 120.905 120.570 0.122 0.000 2.436 38 I HA 0.485 4.654 4.170 -0.001 0.000 0.289 38 I C 0.999 177.041 176.117 -0.124 0.000 1.010 38 I CA -0.773 60.544 61.300 0.028 0.000 1.098 38 I CB 2.431 40.536 38.000 0.176 0.000 1.266 38 I HN 0.611 nan 8.210 nan 0.000 0.434 39 R N 2.566 122.911 120.500 -0.258 0.000 2.191 39 R HA 0.259 4.598 4.340 -0.001 0.000 0.196 39 R C 0.160 176.359 176.300 -0.169 0.000 0.991 39 R CA 0.313 56.283 56.100 -0.216 0.000 1.075 39 R CB 0.783 30.915 30.300 -0.280 0.000 1.040 39 R HN 0.622 nan 8.270 nan 0.000 0.526 40 E N 0.322 120.368 120.200 -0.257 0.000 2.372 40 E HA 0.353 4.703 4.350 -0.001 0.000 0.279 40 E C -1.579 174.773 176.600 -0.413 0.000 0.946 40 E CA -0.501 55.723 56.400 -0.294 0.000 0.769 40 E CB 1.857 31.408 29.700 -0.248 0.000 1.230 40 E HN -0.042 nan 8.360 nan 0.000 0.442 41 I N 3.242 123.529 120.570 -0.471 0.000 2.466 41 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 41 I C -0.793 174.997 176.117 -0.545 0.000 1.026 41 I CA -0.900 60.020 61.300 -0.633 0.000 1.078 41 I CB 1.767 39.290 38.000 -0.795 0.000 1.249 41 I HN 0.339 nan 8.210 nan 0.000 0.429 42 N N 7.623 125.994 118.700 -0.548 0.000 2.407 42 N HA 0.671 5.411 4.740 -0.001 0.000 0.277 42 N C -1.144 174.157 175.510 -0.347 0.000 0.995 42 N CA -0.445 52.376 53.050 -0.382 0.000 0.903 42 N CB 2.516 40.821 38.487 -0.303 0.000 1.218 42 N HN 0.388 nan 8.380 nan 0.000 0.487 43 L N -0.720 120.371 121.223 -0.220 0.000 2.397 43 L HA 0.844 5.183 4.340 -0.001 0.000 0.251 43 L C -0.154 176.739 176.870 0.038 0.000 1.064 43 L CA -0.935 53.879 54.840 -0.042 0.000 0.859 43 L CB 1.469 43.563 42.059 0.059 0.000 1.468 43 L HN 0.420 nan 8.230 nan 0.000 0.411 44 S N -1.024 114.790 115.700 0.190 0.000 2.569 44 S HA 0.916 5.386 4.470 -0.001 0.000 0.280 44 S C -1.231 173.610 174.600 0.403 0.000 1.111 44 S CA -0.455 57.916 58.200 0.286 0.000 0.887 44 S CB 1.489 64.869 63.200 0.301 0.000 1.095 44 S HN 1.390 nan 8.310 nan 0.000 0.476 45 H N -0.424 118.665 119.070 0.032 0.000 3.037 45 H HA 0.799 5.354 4.556 -0.002 0.000 0.355 45 H C -0.148 174.645 175.328 -0.892 0.000 1.263 45 H CA -0.559 55.276 56.048 -0.354 0.000 1.129 45 H CB 1.188 30.907 29.762 -0.073 0.000 1.861 45 H HN 0.996 nan 8.280 nan 0.000 0.546 46 G N 1.008 108.961 108.800 -1.412 0.000 3.554 46 G HA2 0.028 3.988 3.960 -0.001 0.000 0.168 46 G HA3 0.028 3.988 3.960 -0.001 0.000 0.168 46 G C -0.252 174.359 174.900 -0.481 0.000 1.271 46 G CA 0.185 44.657 45.100 -1.047 0.000 1.339 46 G HN 0.590 nan 8.290 nan 0.000 0.731 47 D N 1.271 121.499 120.400 -0.286 0.000 2.328 47 D HA 0.544 5.183 4.640 -0.001 0.000 0.226 47 D C 0.749 177.060 176.300 0.018 0.000 1.066 47 D CA 0.848 54.823 54.000 -0.042 0.000 0.861 47 D CB 0.703 41.541 40.800 0.064 0.000 0.912 47 D HN 0.739 nan 8.370 nan 0.000 0.521 48 A N -0.415 122.381 122.820 -0.040 0.000 2.457 48 A HA 0.478 4.797 4.320 -0.001 0.000 0.305 48 A C -1.647 176.027 177.584 0.150 0.000 1.110 48 A CA -0.842 51.272 52.037 0.128 0.000 0.616 48 A CB 0.418 19.575 19.000 0.260 0.000 1.371 48 A HN 0.009 nan 8.150 nan 0.000 0.525 49 I N 1.761 122.504 120.570 0.288 0.000 2.325 49 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 49 I C 1.246 177.662 176.117 0.497 0.000 1.019 49 I CA 0.712 62.225 61.300 0.354 0.000 1.302 49 I CB 0.294 38.476 38.000 0.303 0.000 1.401 49 I HN 0.895 nan 8.210 nan 0.000 0.485 50 G N 5.423 114.613 108.800 0.650 0.000 2.726 50 G HA2 0.330 4.289 3.960 -0.001 0.000 0.221 50 G HA3 0.330 4.289 3.960 -0.001 0.000 0.221 50 G C 0.423 175.509 174.900 0.310 0.000 1.327 50 G CA 0.371 45.765 45.100 0.490 0.000 0.884 50 G HN 0.647 nan 8.290 nan 0.000 0.581 51 A N -0.750 122.235 122.820 0.275 0.000 2.302 51 A HA 0.697 5.017 4.320 -0.001 0.000 0.285 51 A C -1.557 176.186 177.584 0.265 0.000 1.105 51 A CA -0.371 51.778 52.037 0.186 0.000 0.816 51 A CB 0.750 19.800 19.000 0.082 0.000 1.067 51 A HN 0.633 nan 8.150 nan 0.000 0.489 52 F N 1.119 121.080 119.950 0.019 0.000 2.839 52 F HA 0.511 5.037 4.527 -0.001 0.000 0.344 52 F C -0.536 175.207 175.800 -0.095 0.000 1.242 52 F CA 0.078 58.070 58.000 -0.014 0.000 1.091 52 F CB 1.538 40.600 39.000 0.102 0.000 1.374 52 F HN 0.478 nan 8.300 nan 0.000 0.553 53 S N 3.789 119.108 115.700 -0.635 0.000 2.549 53 S HA 0.881 5.350 4.470 -0.001 0.000 0.280 53 S C -1.430 172.743 174.600 -0.713 0.000 1.109 53 S CA -0.760 57.115 58.200 -0.542 0.000 0.905 53 S CB 2.363 65.332 63.200 -0.385 0.000 1.081 53 S HN 0.397 nan 8.310 nan 0.000 0.477 54 V N 2.670 122.237 119.914 -0.578 0.000 2.735 54 V HA 0.559 4.678 4.120 -0.001 0.000 0.310 54 V C -0.876 174.840 176.094 -0.631 0.000 1.061 54 V CA -0.661 61.218 62.300 -0.701 0.000 0.913 54 V CB 1.896 33.195 31.823 -0.874 0.000 1.005 54 V HN 0.816 nan 8.190 nan 0.000 0.428 55 I N 4.007 124.233 120.570 -0.573 0.000 2.328 55 I HA 0.422 4.591 4.170 -0.001 0.000 0.287 55 I C -0.801 175.045 176.117 -0.451 0.000 1.012 55 I CA -0.339 60.721 61.300 -0.401 0.000 1.195 55 I CB 0.840 38.670 38.000 -0.284 0.000 1.350 55 I HN 0.548 nan 8.210 nan 0.000 0.464 56 Y N 3.548 123.706 120.300 -0.236 0.000 2.408 56 Y HA 0.285 4.834 4.550 -0.001 0.000 0.324 56 Y C 0.334 176.083 175.900 -0.251 0.000 1.302 56 Y CA -0.460 57.470 58.100 -0.283 0.000 1.384 56 Y CB 0.730 38.825 38.460 -0.608 0.000 1.367 56 Y HN 0.469 nan 8.280 nan 0.000 0.525 57 D N 0.593 120.932 120.400 -0.101 0.000 2.168 57 D HA 0.404 5.043 4.640 -0.001 0.000 0.246 57 D C -1.753 174.571 176.300 0.040 0.000 1.050 57 D CA -0.431 53.443 54.000 -0.211 0.000 0.857 57 D CB 1.150 41.542 40.800 -0.680 0.000 1.169 57 D HN 0.341 nan 8.370 nan 0.000 0.453 58 L N 3.782 125.059 121.223 0.089 0.000 2.454 58 L HA 0.435 4.774 4.340 -0.001 0.000 0.258 58 L C -0.754 176.177 176.870 0.101 0.000 1.025 58 L CA -0.263 54.649 54.840 0.120 0.000 0.901 58 L CB -0.107 42.036 42.059 0.139 0.000 1.210 58 L HN 0.697 nan 8.230 nan 0.000 0.457 59 N N 3.665 122.427 118.700 0.103 0.000 2.740 59 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 59 N C 0.935 176.515 175.510 0.117 0.000 1.062 59 N CA 0.875 53.985 53.050 0.100 0.000 0.704 59 N CB -1.067 37.459 38.487 0.065 0.000 0.968 59 N HN 1.159 nan 8.380 nan 0.000 0.547 60 G N -2.035 106.863 108.800 0.162 0.000 2.175 60 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.244 60 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.244 60 G C -0.317 174.660 174.900 0.129 0.000 0.982 60 G CA 0.269 45.474 45.100 0.174 0.000 0.641 60 G HN 0.361 nan 8.290 nan 0.000 0.527 61 Q N 0.151 120.011 119.800 0.100 0.000 2.375 61 Q HA 0.509 4.848 4.340 -0.001 0.000 0.271 61 Q C -2.753 173.287 176.000 0.067 0.000 1.074 61 Q CA -1.922 53.929 55.803 0.080 0.000 0.808 61 Q CB 2.425 31.216 28.738 0.089 0.000 1.327 61 Q HN 0.155 nan 8.270 nan 0.000 0.441 62 P HA 0.176 nan 4.420 nan 0.000 0.269 62 P C -1.031 176.322 177.300 0.087 0.000 1.215 62 P CA 0.062 63.162 63.100 0.001 0.000 0.780 62 P CB 0.336 32.009 31.700 -0.046 0.000 0.898 63 F N 1.203 121.109 119.950 -0.073 0.000 2.617 63 F HA 0.279 4.806 4.527 -0.001 0.000 0.325 63 F C -0.522 175.229 175.800 -0.082 0.000 1.179 63 F CA -0.323 57.653 58.000 -0.041 0.000 0.965 63 F CB 1.076 40.084 39.000 0.013 0.000 1.232 63 F HN 0.052 nan 8.300 nan 0.000 0.461 64 T N 5.118 119.410 114.554 -0.437 0.000 2.752 64 T HA 0.403 4.752 4.350 -0.001 0.000 0.295 64 T C 0.680 175.267 174.700 -0.187 0.000 0.923 64 T CA 0.010 61.931 62.100 -0.297 0.000 1.112 64 T CB 0.631 69.311 68.868 -0.312 0.000 0.884 64 T HN 0.804 nan 8.240 nan 0.000 0.525 65 G N 4.534 113.355 108.800 0.035 0.000 2.599 65 G HA2 0.471 4.430 3.960 -0.001 0.000 0.264 65 G HA3 0.471 4.430 3.960 -0.001 0.000 0.264 65 G C -2.278 172.643 174.900 0.035 0.000 1.200 65 G CA -1.315 43.938 45.100 0.255 0.000 0.896 65 G HN 0.444 nan 8.290 nan 0.000 0.536 66 P HA 0.132 nan 4.420 nan 0.000 0.269 66 P C 0.389 177.358 177.300 -0.551 0.000 1.209 66 P CA 0.016 63.023 63.100 -0.156 0.000 0.776 66 P CB 0.592 32.279 31.700 -0.021 0.000 0.876 67 T N -0.675 113.549 114.554 -0.551 0.000 2.913 67 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 67 T C 0.097 174.243 174.700 -0.923 0.000 1.008 67 T CA -0.489 61.233 62.100 -0.630 0.000 1.067 67 T CB 0.347 69.014 68.868 -0.335 0.000 0.996 67 T HN 0.435 nan 8.240 nan 0.000 0.513 68 H N 1.977 120.869 119.070 -0.298 0.000 2.439 68 H HA 0.255 4.810 4.556 -0.001 0.000 0.228 68 H C -2.126 173.112 175.328 -0.149 0.000 1.423 68 H CA -1.807 54.046 56.048 -0.325 0.000 1.386 68 H CB 0.988 30.350 29.762 -0.665 0.000 1.641 68 H HN 0.568 nan 8.280 nan 0.000 0.508 69 P HA -0.086 nan 4.420 nan 0.000 0.225 69 P C 1.136 178.429 177.300 -0.012 0.000 1.148 69 P CA 1.438 64.510 63.100 -0.046 0.000 0.779 69 P CB 0.846 32.496 31.700 -0.083 0.000 0.780 70 G N 1.172 109.972 108.800 -0.000 0.000 2.578 70 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.275 70 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.275 70 G C -0.187 174.650 174.900 -0.104 0.000 1.271 70 G CA 0.326 45.422 45.100 -0.006 0.000 0.941 70 G HN 0.558 nan 8.290 nan 0.000 0.564 71 N N 0.687 119.310 118.700 -0.129 0.000 2.732 71 N HA 0.283 5.022 4.740 -0.001 0.000 0.230 71 N C -1.239 174.225 175.510 -0.077 0.000 1.487 71 N CA -0.157 52.788 53.050 -0.175 0.000 0.765 71 N CB 0.564 38.781 38.487 -0.451 0.000 1.384 71 N HN 0.434 nan 8.380 nan 0.000 0.530 72 E N 1.232 121.295 120.200 -0.228 0.000 2.675 72 E HA 0.309 4.658 4.350 -0.001 0.000 0.236 72 E C -1.920 174.513 176.600 -0.278 0.000 1.059 72 E CA -1.404 54.725 56.400 -0.452 0.000 0.775 72 E CB 1.727 30.549 29.700 -1.462 0.000 1.356 72 E HN 0.272 nan 8.360 nan 0.000 0.403 73 P HA -0.179 nan 4.420 nan 0.000 0.218 73 P C 1.429 178.740 177.300 0.017 0.000 1.146 73 P CA 1.249 64.329 63.100 -0.033 0.000 0.813 73 P CB 0.372 32.063 31.700 -0.015 0.000 0.778 74 S N -2.187 113.539 115.700 0.042 0.000 2.470 74 S HA -0.007 4.462 4.470 -0.001 0.000 0.225 74 S C 0.751 175.502 174.600 0.252 0.000 1.006 74 S CA -0.169 58.108 58.200 0.128 0.000 0.934 74 S CB -1.259 62.025 63.200 0.140 0.000 0.778 74 S HN 0.025 nan 8.310 nan 0.000 0.517 75 F N 2.719 122.663 119.950 -0.010 0.000 2.602 75 F HA 0.127 4.654 4.527 -0.001 0.000 0.367 75 F C 0.986 176.739 175.800 -0.077 0.000 1.126 75 F CA -0.450 57.522 58.000 -0.048 0.000 1.321 75 F CB 0.526 39.529 39.000 0.004 0.000 1.094 75 F HN 0.113 nan 8.300 nan 0.000 0.594 76 K N 2.490 122.858 120.400 -0.054 0.000 2.276 76 K HA 0.145 4.465 4.320 -0.001 0.000 0.283 76 K C -0.182 176.437 176.600 0.031 0.000 1.044 76 K CA -0.559 55.686 56.287 -0.070 0.000 0.944 76 K CB 0.848 33.230 32.500 -0.197 0.000 1.012 76 K HN 0.688 nan 8.250 nan 0.000 0.472 77 T N -0.115 114.474 114.554 0.057 0.000 2.909 77 T HA 0.445 4.794 4.350 -0.001 0.000 0.289 77 T C -0.188 174.537 174.700 0.043 0.000 1.005 77 T CA -0.850 61.282 62.100 0.054 0.000 1.084 77 T CB 1.333 70.211 68.868 0.016 0.000 0.975 77 T HN 0.223 nan 8.240 nan 0.000 0.509 78 V N 2.047 121.947 119.914 -0.023 0.000 2.808 78 V HA 0.582 4.701 4.120 -0.001 0.000 0.308 78 V C -0.441 175.558 176.094 -0.159 0.000 1.099 78 V CA -1.037 61.210 62.300 -0.089 0.000 0.920 78 V CB 2.176 33.846 31.823 -0.255 0.000 1.014 78 V HN 1.068 nan 8.190 nan 0.000 0.425 79 K N 4.787 125.112 120.400 -0.124 0.000 2.394 79 K HA 0.657 4.976 4.320 -0.001 0.000 0.260 79 K C -1.356 175.145 176.600 -0.165 0.000 0.967 79 K CA -0.544 55.646 56.287 -0.162 0.000 0.855 79 K CB 1.241 33.671 32.500 -0.117 0.000 1.101 79 K HN 0.684 nan 8.250 nan 0.000 0.433 80 I N 4.363 124.767 120.570 -0.277 0.000 2.337 80 I HA 0.141 4.310 4.170 -0.001 0.000 0.285 80 I C -0.430 175.491 176.117 -0.327 0.000 1.041 80 I CA -0.553 60.532 61.300 -0.360 0.000 1.199 80 I CB 1.697 39.328 38.000 -0.615 0.000 1.370 80 I HN 0.530 nan 8.210 nan 0.000 0.470 81 T N 7.410 121.847 114.554 -0.195 0.000 2.738 81 T HA 0.463 4.812 4.350 -0.001 0.000 0.298 81 T C 0.191 174.842 174.700 -0.081 0.000 0.962 81 T CA -0.424 61.598 62.100 -0.129 0.000 0.972 81 T CB 0.426 69.256 68.868 -0.063 0.000 0.928 81 T HN 0.275 nan 8.240 nan 0.000 0.474 82 L N 2.615 123.792 121.223 -0.076 0.000 2.395 82 L HA 0.344 4.683 4.340 -0.001 0.000 0.269 82 L C 0.870 177.802 176.870 0.104 0.000 1.133 82 L CA -0.782 54.071 54.840 0.021 0.000 0.812 82 L CB 0.507 42.597 42.059 0.051 0.000 1.125 82 L HN 0.515 nan 8.230 nan 0.000 0.452 83 D N 2.016 122.489 120.400 0.121 0.000 2.608 83 D HA 0.063 4.702 4.640 -0.001 0.000 0.224 83 D C -0.393 175.999 176.300 0.154 0.000 1.123 83 D CA -0.258 53.812 54.000 0.117 0.000 1.030 83 D CB -0.337 40.510 40.800 0.078 0.000 1.093 83 D HN 0.175 nan 8.370 nan 0.000 0.497 84 F N 3.005 122.990 119.950 0.058 0.000 2.471 84 F HA 0.295 4.821 4.527 -0.002 0.000 0.353 84 F C -1.116 174.729 175.800 0.076 0.000 1.113 84 F CA -1.637 56.413 58.000 0.084 0.000 1.262 84 F CB 1.076 40.117 39.000 0.068 0.000 1.146 84 F HN 0.210 nan 8.300 nan 0.000 0.578 85 P HA 0.089 nan 4.420 nan 0.000 0.261 85 P C 0.062 177.210 177.300 -0.252 0.000 1.268 85 P CA 0.539 62.958 63.100 -1.135 0.000 0.833 85 P CB 0.003 30.921 31.700 -1.303 0.000 1.231 86 N N 0.510 119.159 118.700 -0.084 0.000 2.223 86 N HA -0.111 4.628 4.740 -0.001 0.000 0.185 86 N C 0.819 176.392 175.510 0.105 0.000 1.016 86 N CA 0.565 53.643 53.050 0.048 0.000 0.863 86 N CB 0.099 38.595 38.487 0.016 0.000 0.983 86 N HN 0.383 nan 8.380 nan 0.000 0.429 87 E N 0.410 120.665 120.200 0.091 0.000 2.166 87 E HA 0.314 4.663 4.350 -0.001 0.000 0.275 87 E C -1.363 175.330 176.600 0.155 0.000 0.941 87 E CA -0.633 55.768 56.400 0.002 0.000 0.784 87 E CB 0.656 30.385 29.700 0.048 0.000 1.115 87 E HN 0.053 nan 8.360 nan 0.000 0.399 88 F N 1.498 121.518 119.950 0.117 0.000 2.654 88 F HA 0.422 4.949 4.527 -0.000 0.000 0.308 88 F C -1.505 174.378 175.800 0.137 0.000 1.108 88 F CA -1.424 56.661 58.000 0.142 0.000 0.957 88 F CB 0.580 39.656 39.000 0.127 0.000 1.309 88 F HN 0.220 nan 8.300 nan 0.000 0.446 89 L N 2.534 123.958 121.223 0.335 0.000 2.499 89 L HA 0.287 4.626 4.340 -0.001 0.000 0.273 89 L C 1.086 178.107 176.870 0.252 0.000 1.195 89 L CA -0.394 54.596 54.840 0.250 0.000 0.882 89 L CB 1.081 43.297 42.059 0.262 0.000 1.133 89 L HN 0.848 nan 8.230 nan 0.000 0.483 90 V N -0.977 119.022 119.914 0.142 0.000 3.477 90 V HA 0.345 4.464 4.120 -0.001 0.000 0.297 90 V C 0.372 176.502 176.094 0.060 0.000 1.433 90 V CA 0.111 62.486 62.300 0.125 0.000 1.052 90 V CB 0.642 32.508 31.823 0.073 0.000 0.895 90 V HN 0.708 nan 8.190 nan 0.000 0.438 91 S N -0.742 114.981 115.700 0.038 0.000 2.578 91 S HA 0.669 5.139 4.470 -0.001 0.000 0.285 91 S C -1.611 172.948 174.600 -0.069 0.000 1.126 91 S CA -0.178 58.004 58.200 -0.031 0.000 0.878 91 S CB 1.917 65.092 63.200 -0.043 0.000 1.091 91 S HN 0.446 nan 8.310 nan 0.000 0.450 92 V N 3.879 123.688 119.914 -0.175 0.000 2.638 92 V HA 0.890 5.009 4.120 -0.001 0.000 0.306 92 V C -0.158 175.721 176.094 -0.359 0.000 1.052 92 V CA -0.237 61.897 62.300 -0.276 0.000 0.885 92 V CB 1.702 33.353 31.823 -0.288 0.000 0.999 92 V HN 1.120 nan 8.190 nan 0.000 0.424 93 S N 2.548 117.941 115.700 -0.511 0.000 2.685 93 S HA 1.047 5.516 4.470 -0.001 0.000 0.282 93 S C -0.278 173.758 174.600 -0.940 0.000 1.159 93 S CA -0.118 57.602 58.200 -0.801 0.000 0.833 93 S CB 2.379 65.253 63.200 -0.543 0.000 1.151 93 S HN 1.616 nan 8.310 nan 0.000 0.485 94 G N -0.575 107.446 108.800 -1.298 0.000 2.364 94 G HA2 0.496 4.455 3.960 -0.001 0.000 0.286 94 G HA3 0.496 4.455 3.960 -0.001 0.000 0.286 94 G C -2.602 172.027 174.900 -0.453 0.000 1.241 94 G CA -0.614 44.087 45.100 -0.665 0.000 0.887 94 G HN 0.675 nan 8.290 nan 0.000 0.484 95 Y N 0.099 120.411 120.300 0.019 0.000 2.492 95 Y HA 0.659 5.208 4.550 -0.001 0.000 0.346 95 Y C 0.268 176.342 175.900 0.290 0.000 0.997 95 Y CA -0.241 57.959 58.100 0.167 0.000 1.025 95 Y CB 2.761 41.260 38.460 0.064 0.000 1.263 95 Y HN 0.724 nan 8.280 nan 0.000 0.454 96 T N -0.179 114.601 114.554 0.377 0.000 2.807 96 T HA 0.934 5.284 4.350 -0.001 0.000 0.279 96 T C -0.220 174.598 174.700 0.196 0.000 0.993 96 T CA -0.593 61.648 62.100 0.236 0.000 0.970 96 T CB 1.559 70.505 68.868 0.130 0.000 0.950 96 T HN 1.042 nan 8.240 nan 0.000 0.441 97 G N 1.280 110.173 108.800 0.154 0.000 2.523 97 G HA2 0.566 4.525 3.960 -0.001 0.000 0.291 97 G HA3 0.566 4.525 3.960 -0.001 0.000 0.291 97 G C -0.580 174.376 174.900 0.094 0.000 1.450 97 G CA -0.281 44.893 45.100 0.123 0.000 0.790 97 G HN 1.476 nan 8.290 nan 0.000 0.496 98 V N -1.378 118.580 119.914 0.073 0.000 2.924 98 V HA 0.762 4.882 4.120 -0.001 0.000 0.305 98 V C -0.141 175.988 176.094 0.059 0.000 1.073 98 V CA -0.734 61.601 62.300 0.059 0.000 1.098 98 V CB 1.377 33.226 31.823 0.044 0.000 1.000 98 V HN 0.721 nan 8.190 nan 0.000 0.484 99 L N 3.831 125.086 121.223 0.053 0.000 2.325 99 L HA 0.746 5.085 4.340 -0.001 0.000 0.281 99 L C 1.163 178.051 176.870 0.031 0.000 1.004 99 L CA 0.577 55.447 54.840 0.051 0.000 0.823 99 L CB 1.150 43.248 42.059 0.066 0.000 1.236 99 L HN 0.948 nan 8.230 nan 0.000 0.415 100 A N 5.399 128.234 122.820 0.026 0.000 1.927 100 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 100 A C 1.933 179.519 177.584 0.003 0.000 1.185 100 A CA 2.154 54.200 52.037 0.014 0.000 0.639 100 A CB -0.558 18.450 19.000 0.013 0.000 0.820 100 A HN 0.855 nan 8.150 nan 0.000 0.451 101 R N -0.489 120.010 120.500 -0.002 0.000 2.316 101 R HA 0.186 4.526 4.340 -0.001 0.000 0.202 101 R C 1.320 177.591 176.300 -0.048 0.000 1.029 101 R CA 1.106 57.190 56.100 -0.027 0.000 1.018 101 R CB -0.420 29.858 30.300 -0.036 0.000 0.888 101 R HN 0.491 nan 8.270 nan 0.000 0.471 102 L N 0.432 121.640 121.223 -0.026 0.000 2.408 102 L HA 0.278 4.617 4.340 -0.001 0.000 0.215 102 L C 0.968 177.830 176.870 -0.013 0.000 1.081 102 L CA 0.350 55.173 54.840 -0.028 0.000 0.840 102 L CB -0.033 42.026 42.059 -0.000 0.000 1.002 102 L HN 0.326 nan 8.230 nan 0.000 0.468 103 A N 0.834 123.652 122.820 -0.004 0.000 2.596 103 A HA -0.257 4.062 4.320 -0.001 0.000 0.300 103 A C 1.233 178.820 177.584 0.006 0.000 1.495 103 A CA 1.188 53.225 52.037 0.001 0.000 0.769 103 A CB -2.011 16.986 19.000 -0.004 0.000 1.047 103 A HN 0.580 nan 8.150 nan 0.000 0.436 104 T N -4.741 109.820 114.554 0.012 0.000 2.975 104 T HA 0.476 4.826 4.350 -0.001 0.000 0.257 104 T C 2.229 176.938 174.700 0.016 0.000 1.003 104 T CA 1.403 63.512 62.100 0.014 0.000 0.932 104 T CB 0.399 69.278 68.868 0.020 0.000 1.087 104 T HN 2.348 nan 8.240 nan 0.000 0.512 105 G N 1.973 110.783 108.800 0.018 0.000 2.189 105 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.267 105 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.267 105 G C 0.025 174.937 174.900 0.021 0.000 0.975 105 G CA 0.355 45.467 45.100 0.019 0.000 0.644 105 G HN 0.615 nan 8.290 nan 0.000 0.537 106 K N 1.266 121.680 120.400 0.023 0.000 2.110 106 K HA 0.457 4.776 4.320 -0.001 0.000 0.263 106 K C -0.030 176.590 176.600 0.034 0.000 0.975 106 K CA -0.705 55.596 56.287 0.023 0.000 0.895 106 K CB 1.054 33.565 32.500 0.018 0.000 1.060 106 K HN 0.198 nan 8.250 nan 0.000 0.448 107 D N 1.091 121.511 120.400 0.033 0.000 2.344 107 D HA 0.278 4.917 4.640 -0.001 0.000 0.244 107 D C 0.328 176.661 176.300 0.055 0.000 1.134 107 D CA -0.232 53.798 54.000 0.050 0.000 0.930 107 D CB 1.168 41.997 40.800 0.049 0.000 1.175 107 D HN 0.259 nan 8.370 nan 0.000 0.437 108 V N -2.429 117.534 119.914 0.082 0.000 3.167 108 V HA 0.454 4.574 4.120 -0.001 0.000 0.310 108 V C -0.458 175.711 176.094 0.125 0.000 1.207 108 V CA -1.115 61.244 62.300 0.099 0.000 1.059 108 V CB 1.893 33.792 31.823 0.125 0.000 1.079 108 V HN 0.256 nan 8.190 nan 0.000 0.446 109 I N 2.539 123.195 120.570 0.142 0.000 2.329 109 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 109 I C 1.521 177.765 176.117 0.213 0.000 1.109 109 I CA 0.352 61.765 61.300 0.188 0.000 1.297 109 I CB 0.402 38.507 38.000 0.175 0.000 1.433 109 I HN 0.770 nan 8.210 nan 0.000 0.509 110 R N 2.659 123.291 120.500 0.219 0.000 2.161 110 R HA 0.073 4.412 4.340 -0.001 0.000 0.213 110 R C 0.659 177.058 176.300 0.166 0.000 1.055 110 R CA 0.464 56.671 56.100 0.178 0.000 0.996 110 R CB 0.342 30.731 30.300 0.148 0.000 0.901 110 R HN 0.550 nan 8.270 nan 0.000 0.456 111 S N -0.300 115.527 115.700 0.212 0.000 2.556 111 S HA 0.577 5.046 4.470 -0.001 0.000 0.271 111 S C -2.012 172.681 174.600 0.154 0.000 1.135 111 S CA -0.738 57.562 58.200 0.167 0.000 0.858 111 S CB 1.407 64.681 63.200 0.124 0.000 1.114 111 S HN -0.023 nan 8.310 nan 0.000 0.468 112 L N 2.166 123.456 121.223 0.111 0.000 2.472 112 L HA 0.727 5.066 4.340 -0.001 0.000 0.260 112 L C -0.855 175.978 176.870 -0.062 0.000 0.963 112 L CA 0.103 54.937 54.840 -0.010 0.000 0.829 112 L CB 2.229 44.368 42.059 0.133 0.000 1.348 112 L HN 0.798 nan 8.230 nan 0.000 0.408 113 T N 3.391 117.754 114.554 -0.318 0.000 2.921 113 T HA 0.628 4.977 4.350 -0.001 0.000 0.297 113 T C -1.189 173.298 174.700 -0.355 0.000 1.013 113 T CA -0.166 61.806 62.100 -0.213 0.000 0.990 113 T CB 0.741 69.495 68.868 -0.189 0.000 1.023 113 T HN 0.141 nan 8.240 nan 0.000 0.447 114 F N 2.600 122.650 119.950 0.166 0.000 2.427 114 F HA 0.525 5.051 4.527 -0.002 0.000 0.348 114 F C 0.441 176.370 175.800 0.215 0.000 1.125 114 F CA -0.923 57.197 58.000 0.200 0.000 0.989 114 F CB 1.526 40.678 39.000 0.252 0.000 1.165 114 F HN 0.196 nan 8.300 nan 0.000 0.442 115 K N 3.081 123.628 120.400 0.244 0.000 2.307 115 K HA 0.524 4.843 4.320 -0.001 0.000 0.263 115 K C -0.255 176.437 176.600 0.153 0.000 0.973 115 K CA -0.378 56.003 56.287 0.157 0.000 0.846 115 K CB 1.240 33.762 32.500 0.037 0.000 1.100 115 K HN 0.786 nan 8.250 nan 0.000 0.438 116 T N -0.294 114.348 114.554 0.145 0.000 2.889 116 T HA 0.185 4.534 4.350 -0.001 0.000 0.278 116 T C 1.106 175.747 174.700 -0.097 0.000 0.995 116 T CA -0.712 61.412 62.100 0.041 0.000 0.966 116 T CB 0.728 69.657 68.868 0.101 0.000 1.237 116 T HN 0.652 nan 8.240 nan 0.000 0.591 117 N N 0.151 118.671 118.700 -0.301 0.000 2.521 117 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 117 N C 0.857 176.256 175.510 -0.184 0.000 1.146 117 N CA 0.255 53.122 53.050 -0.304 0.000 0.893 117 N CB -0.070 38.061 38.487 -0.594 0.000 0.975 117 N HN 0.428 nan 8.380 nan 0.000 0.451 118 K N -0.152 120.170 120.400 -0.131 0.000 2.367 118 K HA 0.226 4.546 4.320 -0.001 0.000 0.198 118 K C 0.508 177.060 176.600 -0.080 0.000 1.132 118 K CA 0.352 56.590 56.287 -0.081 0.000 0.941 118 K CB 1.211 33.685 32.500 -0.044 0.000 1.052 118 K HN 0.258 nan 8.250 nan 0.000 0.507 119 K N 0.026 120.375 120.400 -0.085 0.000 2.571 119 K HA 0.274 4.593 4.320 -0.001 0.000 0.289 119 K C -1.421 175.048 176.600 -0.218 0.000 1.028 119 K CA -0.339 55.828 56.287 -0.201 0.000 0.895 119 K CB 1.911 34.199 32.500 -0.354 0.000 1.534 119 K HN -0.185 nan 8.250 nan 0.000 0.421 120 T N 1.791 116.169 114.554 -0.295 0.000 2.779 120 T HA 0.464 4.813 4.350 -0.001 0.000 0.280 120 T C -1.516 173.004 174.700 -0.300 0.000 0.987 120 T CA -0.310 61.687 62.100 -0.171 0.000 0.966 120 T CB 0.234 69.035 68.868 -0.110 0.000 0.933 120 T HN 0.295 nan 8.240 nan 0.000 0.442 121 Y N 1.771 122.120 120.300 0.081 0.000 2.328 121 Y HA 0.631 5.181 4.550 -0.001 0.000 0.337 121 Y C 0.975 176.828 175.900 -0.078 0.000 0.966 121 Y CA -0.126 58.045 58.100 0.117 0.000 1.136 121 Y CB 1.549 40.198 38.460 0.315 0.000 1.170 121 Y HN 1.077 nan 8.280 nan 0.000 0.470 122 G N 3.391 111.910 108.800 -0.468 0.000 2.409 122 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.421 122 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.421 122 G C -2.975 171.641 174.900 -0.474 0.000 1.259 122 G CA -1.363 43.125 45.100 -1.021 0.000 1.011 122 G HN 0.518 nan 8.290 nan 0.000 0.497 123 P HA 0.475 nan 4.420 nan 0.000 0.271 123 P C -1.355 175.649 177.300 -0.494 0.000 1.218 123 P CA 0.217 63.105 63.100 -0.354 0.000 0.780 123 P CB 0.397 31.995 31.700 -0.170 0.000 0.901 124 Y N 0.383 120.618 120.300 -0.107 0.000 2.409 124 Y HA 0.538 5.087 4.550 -0.002 0.000 0.339 124 Y C 1.382 177.220 175.900 -0.104 0.000 1.033 124 Y CA 0.693 58.605 58.100 -0.314 0.000 1.094 124 Y CB 1.675 39.898 38.460 -0.395 0.000 1.210 124 Y HN 0.926 nan 8.280 nan 0.000 0.456 125 G N 2.189 111.116 108.800 0.212 0.000 2.499 125 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.232 125 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.232 125 G C -1.240 173.693 174.900 0.056 0.000 1.251 125 G CA -0.846 44.349 45.100 0.158 0.000 0.917 125 G HN 0.487 nan 8.290 nan 0.000 0.580 126 K N 1.354 121.757 120.400 0.004 0.000 2.323 126 K HA 0.543 4.862 4.320 -0.001 0.000 0.259 126 K C -0.199 176.304 176.600 -0.162 0.000 0.947 126 K CA -0.317 55.931 56.287 -0.065 0.000 0.819 126 K CB 1.521 33.991 32.500 -0.050 0.000 1.109 126 K HN 0.488 nan 8.250 nan 0.000 0.429 127 E N 3.058 123.070 120.200 -0.314 0.000 1.972 127 E HA 0.049 4.399 4.350 -0.001 0.000 0.292 127 E C -0.719 175.317 176.600 -0.940 0.000 1.193 127 E CA 0.103 56.018 56.400 -0.809 0.000 1.228 127 E CB 0.193 29.466 29.700 -0.711 0.000 1.167 127 E HN 0.386 nan 8.360 nan 0.000 0.479 128 E N 0.297 120.162 120.200 -0.559 0.000 2.317 128 E HA 0.593 4.942 4.350 -0.001 0.000 0.270 128 E C 0.242 176.880 176.600 0.064 0.000 0.885 128 E CA -0.703 55.561 56.400 -0.227 0.000 0.760 128 E CB 2.214 31.855 29.700 -0.098 0.000 1.227 128 E HN 0.381 nan 8.360 nan 0.000 0.434 129 G N 1.346 110.254 108.800 0.180 0.000 2.460 129 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.207 129 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.207 129 G C -0.751 174.344 174.900 0.325 0.000 1.170 129 G CA -0.567 44.679 45.100 0.244 0.000 1.151 129 G HN 0.454 nan 8.290 nan 0.000 0.575 130 T N 4.561 119.269 114.554 0.255 0.000 2.770 130 T HA 0.671 5.020 4.350 -0.001 0.000 0.283 130 T C -2.303 172.362 174.700 -0.059 0.000 0.988 130 T CA -0.516 61.656 62.100 0.119 0.000 0.957 130 T CB 2.312 71.239 68.868 0.098 0.000 0.930 130 T HN 0.575 nan 8.240 nan 0.000 0.443 131 P HA 0.472 nan 4.420 nan 0.000 0.274 131 P C -1.032 176.131 177.300 -0.228 0.000 1.246 131 P CA -0.488 62.142 63.100 -0.784 0.000 0.795 131 P CB 0.631 31.755 31.700 -0.961 0.000 1.006 132 F N -1.832 117.874 119.950 -0.407 0.000 2.668 132 F HA 0.736 5.263 4.527 -0.001 0.000 0.309 132 F C -1.433 174.118 175.800 -0.415 0.000 1.117 132 F CA -0.926 56.861 58.000 -0.355 0.000 0.951 132 F CB 1.554 40.284 39.000 -0.450 0.000 1.323 132 F HN 0.485 nan 8.300 nan 0.000 0.451 133 S N 1.999 117.487 115.700 -0.354 0.000 2.543 133 S HA 0.672 5.141 4.470 -0.001 0.000 0.274 133 S C -2.171 172.307 174.600 -0.205 0.000 1.149 133 S CA -0.744 57.217 58.200 -0.398 0.000 0.866 133 S CB 1.693 64.718 63.200 -0.292 0.000 1.111 133 S HN 1.406 nan 8.310 nan 0.000 0.457 134 L N 2.716 123.829 121.223 -0.183 0.000 2.457 134 L HA 0.571 4.911 4.340 -0.001 0.000 0.252 134 L C -2.735 174.113 176.870 -0.037 0.000 1.132 134 L CA -1.569 53.249 54.840 -0.036 0.000 0.938 134 L CB 1.376 43.466 42.059 0.052 0.000 1.246 134 L HN 0.545 nan 8.230 nan 0.000 0.476 135 P HA 0.309 nan 4.420 nan 0.000 0.279 135 P C -0.749 176.568 177.300 0.027 0.000 1.239 135 P CA -0.037 63.058 63.100 -0.008 0.000 0.789 135 P CB 1.554 33.249 31.700 -0.009 0.000 0.933 136 I N 2.365 122.958 120.570 0.038 0.000 2.406 136 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 136 I C 1.249 177.408 176.117 0.069 0.000 0.999 136 I CA -0.386 60.950 61.300 0.059 0.000 1.124 136 I CB 2.222 40.263 38.000 0.068 0.000 1.289 136 I HN 0.322 nan 8.210 nan 0.000 0.441 137 E N 3.418 123.655 120.200 0.062 0.000 2.290 137 E HA 0.139 4.488 4.350 -0.001 0.000 0.197 137 E C 0.248 176.885 176.600 0.061 0.000 0.948 137 E CA 0.277 56.713 56.400 0.060 0.000 0.895 137 E CB 0.654 30.381 29.700 0.045 0.000 0.865 137 E HN 0.544 nan 8.360 nan 0.000 0.486 138 N N -0.422 118.309 118.700 0.051 0.000 2.425 138 N HA 0.368 5.107 4.740 -0.001 0.000 0.289 138 N C -0.881 174.645 175.510 0.027 0.000 1.074 138 N CA 0.191 53.261 53.050 0.034 0.000 0.905 138 N CB 1.840 40.343 38.487 0.025 0.000 1.586 138 N HN 0.199 nan 8.380 nan 0.000 0.490 139 G N 1.396 110.199 108.800 0.004 0.000 2.462 139 G HA2 0.041 4.000 3.960 -0.001 0.000 0.685 139 G HA3 0.041 4.000 3.960 -0.001 0.000 0.685 139 G C -1.939 172.963 174.900 0.002 0.000 1.295 139 G CA -0.872 44.230 45.100 0.002 0.000 0.941 139 G HN 0.499 nan 8.290 nan 0.000 0.554 140 L N -0.617 120.616 121.223 0.016 0.000 2.424 140 L HA 0.632 4.971 4.340 -0.001 0.000 0.258 140 L C 0.193 177.100 176.870 0.062 0.000 0.995 140 L CA -1.071 53.793 54.840 0.040 0.000 0.821 140 L CB 2.343 44.414 42.059 0.021 0.000 1.383 140 L HN 0.593 nan 8.230 nan 0.000 0.410 141 I N 2.221 122.826 120.570 0.058 0.000 2.396 141 I HA 0.084 4.254 4.170 -0.001 0.000 0.289 141 I C 0.789 176.959 176.117 0.089 0.000 1.056 141 I CA -0.156 61.150 61.300 0.010 0.000 1.365 141 I CB 1.275 39.177 38.000 -0.163 0.000 1.407 141 I HN 0.437 nan 8.210 nan 0.000 0.509 142 V N 2.516 122.507 119.914 0.128 0.000 3.276 142 V HA 0.649 4.768 4.120 -0.001 0.000 0.319 142 V C 0.394 176.629 176.094 0.235 0.000 1.427 142 V CA -0.079 62.334 62.300 0.188 0.000 1.102 142 V CB 0.006 31.900 31.823 0.118 0.000 1.020 142 V HN 0.831 nan 8.190 nan 0.000 0.456 143 G N -0.309 108.647 108.800 0.261 0.000 2.596 143 G HA2 0.563 4.522 3.960 -0.001 0.000 0.296 143 G HA3 0.563 4.522 3.960 -0.001 0.000 0.296 143 G C -1.762 173.416 174.900 0.464 0.000 1.513 143 G CA -0.570 44.775 45.100 0.407 0.000 0.851 143 G HN 0.053 nan 8.290 nan 0.000 0.548 144 F N 0.804 121.278 119.950 0.873 0.000 2.492 144 F HA 0.782 5.309 4.527 -0.001 0.000 0.327 144 F C 0.639 176.839 175.800 0.668 0.000 1.079 144 F CA -0.530 57.965 58.000 0.825 0.000 0.967 144 F CB 2.799 42.445 39.000 1.076 0.000 1.169 144 F HN 0.661 nan 8.300 nan 0.000 0.472 145 K N 0.734 121.330 120.400 0.326 0.000 2.522 145 K HA 0.976 5.295 4.320 -0.001 0.000 0.275 145 K C -0.807 175.145 176.600 -1.079 0.000 1.006 145 K CA -1.047 55.057 56.287 -0.304 0.000 0.890 145 K CB 2.543 34.941 32.500 -0.169 0.000 1.475 145 K HN 0.823 nan 8.250 nan 0.000 0.441 146 G N 0.304 108.112 108.800 -1.653 0.000 2.392 146 G HA2 0.339 4.298 3.960 -0.001 0.000 0.260 146 G HA3 0.339 4.298 3.960 -0.001 0.000 0.260 146 G C -1.738 172.424 174.900 -1.231 0.000 1.226 146 G CA -1.032 43.255 45.100 -1.354 0.000 0.913 146 G HN 0.505 nan 8.290 nan 0.000 0.483 147 R N -0.611 119.491 120.500 -0.664 0.000 2.604 147 R HA 0.729 5.068 4.340 -0.001 0.000 0.281 147 R C -1.446 174.966 176.300 0.186 0.000 1.020 147 R CA -0.595 55.384 56.100 -0.201 0.000 0.899 147 R CB 2.306 32.532 30.300 -0.123 0.000 1.205 147 R HN 0.528 nan 8.270 nan 0.000 0.450 148 S N -0.132 115.781 115.700 0.355 0.000 2.546 148 S HA 0.742 5.211 4.470 -0.001 0.000 0.274 148 S C -0.407 174.322 174.600 0.215 0.000 1.121 148 S CA -0.601 57.802 58.200 0.338 0.000 0.887 148 S CB 2.222 65.675 63.200 0.422 0.000 1.094 148 S HN 0.821 nan 8.310 nan 0.000 0.474 149 G N 0.563 109.470 108.800 0.179 0.000 3.190 149 G HA2 0.447 4.406 3.960 -0.001 0.000 0.191 149 G HA3 0.447 4.406 3.960 -0.001 0.000 0.191 149 G C 0.007 174.959 174.900 0.086 0.000 1.523 149 G CA -0.262 44.918 45.100 0.133 0.000 0.842 149 G HN 0.516 nan 8.290 nan 0.000 0.782 150 F N 0.888 120.863 119.950 0.042 0.000 2.259 150 F HA 0.231 4.757 4.527 -0.002 0.000 0.298 150 F C 1.398 177.201 175.800 0.004 0.000 1.088 150 F CA 1.249 59.246 58.000 -0.004 0.000 1.358 150 F CB 0.209 39.193 39.000 -0.025 0.000 1.040 150 F HN 0.198 nan 8.300 nan 0.000 0.505 151 V N -3.728 116.343 119.914 0.263 0.000 3.119 151 V HA 0.560 4.679 4.120 -0.001 0.000 0.311 151 V C -0.393 175.852 176.094 0.251 0.000 1.259 151 V CA -1.391 61.061 62.300 0.253 0.000 1.067 151 V CB 1.509 33.511 31.823 0.299 0.000 1.123 151 V HN -0.375 nan 8.190 nan 0.000 0.463 152 V N 1.667 121.742 119.914 0.269 0.000 2.405 152 V HA 0.198 4.317 4.120 -0.001 0.000 0.264 152 V C 0.620 176.821 176.094 0.178 0.000 1.048 152 V CA 0.536 62.987 62.300 0.252 0.000 0.966 152 V CB -0.183 31.784 31.823 0.239 0.000 1.015 152 V HN 1.033 nan 8.190 nan 0.000 0.477 153 D N 3.205 123.690 120.400 0.141 0.000 2.137 153 D HA 0.274 4.913 4.640 -0.001 0.000 0.202 153 D C 0.781 177.088 176.300 0.012 0.000 0.970 153 D CA 1.412 55.459 54.000 0.079 0.000 0.837 153 D CB 0.239 41.075 40.800 0.061 0.000 0.981 153 D HN 0.715 nan 8.370 nan 0.000 0.475 154 A N -0.382 122.410 122.820 -0.045 0.000 2.594 154 A HA 0.722 5.041 4.320 -0.001 0.000 0.291 154 A C -1.665 175.787 177.584 -0.219 0.000 1.105 154 A CA -0.563 51.391 52.037 -0.140 0.000 0.694 154 A CB 1.364 20.249 19.000 -0.191 0.000 1.291 154 A HN 0.101 nan 8.150 nan 0.000 0.410 155 I N -0.191 120.227 120.570 -0.252 0.000 2.827 155 I HA 0.731 4.900 4.170 -0.001 0.000 0.298 155 I C -0.106 175.774 176.117 -0.395 0.000 1.235 155 I CA -0.249 60.865 61.300 -0.309 0.000 1.021 155 I CB 2.349 40.252 38.000 -0.162 0.000 1.259 155 I HN 1.079 nan 8.210 nan 0.000 0.427 156 G N 4.619 113.105 108.800 -0.522 0.000 2.708 156 G HA2 0.721 4.680 3.960 -0.001 0.000 0.289 156 G HA3 0.721 4.680 3.960 -0.001 0.000 0.289 156 G C -2.026 172.489 174.900 -0.641 0.000 1.416 156 G CA -0.566 44.152 45.100 -0.638 0.000 0.829 156 G HN 0.432 nan 8.290 nan 0.000 0.480 157 F N -0.967 119.013 119.950 0.050 0.000 2.578 157 F HA 0.478 5.005 4.527 -0.001 0.000 0.311 157 F C -0.224 175.496 175.800 -0.132 0.000 1.094 157 F CA -1.008 56.979 58.000 -0.022 0.000 0.923 157 F CB 2.446 41.477 39.000 0.052 0.000 1.230 157 F HN 0.345 nan 8.300 nan 0.000 0.450 158 H N 2.484 121.665 119.070 0.184 0.000 2.489 158 H HA 0.649 5.204 4.556 -0.001 0.000 0.322 158 H C -0.722 174.662 175.328 0.093 0.000 1.091 158 H CA -0.361 55.746 56.048 0.099 0.000 1.291 158 H CB 1.191 30.987 29.762 0.056 0.000 1.436 158 H HN 0.369 nan 8.280 nan 0.000 0.480 159 L N 1.839 123.171 121.223 0.181 0.000 2.342 159 L HA 0.625 4.964 4.340 -0.001 0.000 0.271 159 L C -0.087 176.836 176.870 0.088 0.000 1.008 159 L CA -0.693 54.221 54.840 0.122 0.000 0.818 159 L CB 2.005 44.130 42.059 0.111 0.000 1.296 159 L HN 0.533 nan 8.230 nan 0.000 0.427 160 S N 1.083 116.820 115.700 0.063 0.000 2.547 160 S HA 0.638 5.107 4.470 -0.001 0.000 0.270 160 S C -0.840 173.773 174.600 0.021 0.000 1.150 160 S CA -0.626 57.597 58.200 0.038 0.000 0.850 160 S CB 1.311 64.529 63.200 0.030 0.000 1.118 160 S HN 0.494 nan 8.310 nan 0.000 0.461 161 L N 0.000 121.229 121.223 0.010 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 161 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 161 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502