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 1xxr_1_C 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 1.542 121.337 119.800 -0.009 0.000 2.304 9 Q HA 0.571 4.911 4.340 0.001 0.000 0.260 9 Q C 1.075 177.069 176.000 -0.010 0.000 0.965 9 Q CA 0.818 56.615 55.803 -0.010 0.000 0.898 9 Q CB 1.031 29.763 28.738 -0.011 0.000 1.196 9 Q HN 1.009 nan 8.270 nan 0.000 0.402 10 T N -1.067 113.480 114.554 -0.011 0.000 3.058 10 T HA 0.360 4.710 4.350 0.001 0.000 0.278 10 T C -0.057 174.637 174.700 -0.011 0.000 0.974 10 T CA -0.113 61.981 62.100 -0.010 0.000 0.893 10 T CB 0.376 69.238 68.868 -0.010 0.000 1.138 10 T HN 0.454 nan 8.240 nan 0.000 0.529 11 T N -0.032 114.514 114.554 -0.013 0.000 2.894 11 T HA 0.592 4.943 4.350 0.001 0.000 0.309 11 T C 0.834 175.524 174.700 -0.018 0.000 1.208 11 T CA -0.429 61.661 62.100 -0.015 0.000 1.016 11 T CB 1.711 70.570 68.868 -0.016 0.000 1.192 11 T HN 0.065 nan 8.240 nan 0.000 0.491 12 G N 0.769 109.558 108.800 -0.019 0.000 3.042 12 G HA2 0.236 4.197 3.960 0.001 0.000 0.212 12 G HA3 0.236 4.197 3.960 0.001 0.000 0.212 12 G C 0.271 175.153 174.900 -0.030 0.000 1.166 12 G CA 0.020 45.106 45.100 -0.023 0.000 0.767 12 G HN 0.617 nan 8.290 nan 0.000 0.546 13 T N 1.603 116.138 114.554 -0.032 0.000 2.749 13 T HA 0.458 4.808 4.350 0.001 0.000 0.287 13 T C 0.683 175.357 174.700 -0.044 0.000 0.970 13 T CA -0.392 61.682 62.100 -0.042 0.000 0.980 13 T CB 1.451 70.295 68.868 -0.040 0.000 0.924 13 T HN 0.294 nan 8.240 nan 0.000 0.456 14 S N 3.674 119.341 115.700 -0.056 0.000 2.617 14 S HA 0.465 4.935 4.470 0.001 0.000 0.259 14 S C -0.179 174.388 174.600 -0.055 0.000 1.301 14 S CA -0.758 57.410 58.200 -0.052 0.000 0.984 14 S CB 0.599 63.762 63.200 -0.061 0.000 0.954 14 S HN 0.847 nan 8.310 nan 0.000 0.572 15 Q N -1.018 118.757 119.800 -0.042 0.000 2.553 15 Q HA 0.727 5.067 4.340 0.001 0.000 0.293 15 Q C -1.362 174.630 176.000 -0.013 0.000 1.038 15 Q CA -1.127 54.659 55.803 -0.027 0.000 0.777 15 Q CB 1.709 30.441 28.738 -0.009 0.000 1.487 15 Q HN 0.831 nan 8.270 nan 0.000 0.426 16 T N -2.055 112.515 114.554 0.027 0.000 2.883 16 T HA 0.617 4.967 4.350 0.001 0.000 0.296 16 T C -0.104 174.650 174.700 0.090 0.000 1.117 16 T CA -0.840 61.295 62.100 0.058 0.000 1.006 16 T CB 0.875 69.791 68.868 0.079 0.000 1.191 16 T HN 0.567 nan 8.240 nan 0.000 0.508 17 I N 1.320 121.935 120.570 0.076 0.000 2.754 17 I HA 0.262 4.433 4.170 0.001 0.000 0.285 17 I C 0.412 176.569 176.117 0.067 0.000 1.166 17 I CA 0.079 61.414 61.300 0.058 0.000 1.417 17 I CB 0.526 38.557 38.000 0.052 0.000 1.382 17 I HN 0.672 nan 8.210 nan 0.000 0.588 18 E N 5.033 125.236 120.200 0.005 0.000 2.263 18 E HA 0.495 4.846 4.350 0.001 0.000 0.268 18 E C -1.320 175.232 176.600 -0.081 0.000 0.884 18 E CA -0.707 55.641 56.400 -0.086 0.000 0.766 18 E CB 2.530 32.126 29.700 -0.175 0.000 1.196 18 E HN 0.392 nan 8.360 nan 0.000 0.416 19 V N -0.391 119.497 119.914 -0.045 0.000 2.864 19 V HA 1.010 5.130 4.120 0.001 0.000 0.314 19 V C 0.396 176.323 176.094 -0.280 0.000 1.073 19 V CA 0.172 62.433 62.300 -0.064 0.000 0.956 19 V CB 1.124 33.065 31.823 0.196 0.000 1.023 19 V HN 0.942 nan 8.190 nan 0.000 0.435 20 G N 1.798 110.160 108.800 -0.730 0.000 2.466 20 G HA2 -0.012 3.948 3.960 0.001 0.000 0.316 20 G HA3 -0.012 3.948 3.960 0.001 0.000 0.316 20 G C -1.041 173.428 174.900 -0.718 0.000 1.270 20 G CA -0.495 43.909 45.100 -1.159 0.000 0.982 20 G HN 1.112 nan 8.290 nan 0.000 0.506 21 L N -0.405 120.456 121.223 -0.603 0.000 2.421 21 L HA 0.589 4.930 4.340 0.001 0.000 0.263 21 L C 0.260 176.720 176.870 -0.683 0.000 1.122 21 L CA -0.722 53.767 54.840 -0.585 0.000 0.804 21 L CB 0.930 42.748 42.059 -0.401 0.000 1.150 21 L HN 0.552 nan 8.230 nan 0.000 0.457 22 W N 0.911 121.948 121.300 -0.438 0.000 2.573 22 W HA 0.587 5.248 4.660 0.000 0.000 0.326 22 W C 0.391 176.624 176.519 -0.476 0.000 1.049 22 W CA -0.163 56.860 57.345 -0.538 0.000 1.220 22 W CB 1.709 30.548 29.460 -1.035 0.000 1.373 22 W HN 0.723 nan 8.180 nan 0.000 0.507 23 G N 0.928 109.643 108.800 -0.142 0.000 2.298 23 G HA2 0.241 4.201 3.960 0.001 0.000 0.309 23 G HA3 0.241 4.201 3.960 0.001 0.000 0.309 23 G C -0.675 174.182 174.900 -0.071 0.000 1.279 23 G CA -0.475 44.567 45.100 -0.096 0.000 1.042 23 G HN 0.730 nan 8.290 nan 0.000 0.480 24 G N -0.898 107.878 108.800 -0.041 0.000 2.613 24 G HA2 0.761 4.722 3.960 0.001 0.000 0.303 24 G HA3 0.761 4.722 3.960 0.001 0.000 0.303 24 G C -1.097 173.775 174.900 -0.047 0.000 1.312 24 G CA -0.198 44.883 45.100 -0.031 0.000 1.036 24 G HN 0.668 nan 8.290 nan 0.000 0.513 25 P HA 0.148 nan 4.420 nan 0.000 0.255 25 P C 1.025 178.315 177.300 -0.017 0.000 1.248 25 P CA 0.175 63.251 63.100 -0.039 0.000 0.807 25 P CB 0.510 32.190 31.700 -0.034 0.000 1.150 26 G N 0.105 108.908 108.800 0.005 0.000 2.611 26 G HA2 0.418 4.378 3.960 0.001 0.000 0.273 26 G HA3 0.418 4.378 3.960 0.001 0.000 0.273 26 G C 0.432 175.351 174.900 0.031 0.000 1.305 26 G CA 0.370 45.486 45.100 0.026 0.000 1.010 26 G HN 0.444 nan 8.290 nan 0.000 0.509 27 G N -0.513 108.316 108.800 0.048 0.000 2.698 27 G HA2 -0.192 3.768 3.960 0.001 0.000 0.233 27 G HA3 -0.192 3.768 3.960 0.001 0.000 0.233 27 G C -0.353 174.577 174.900 0.051 0.000 1.352 27 G CA -0.034 45.102 45.100 0.058 0.000 0.879 27 G HN 0.939 nan 8.290 nan 0.000 0.567 28 N N 0.567 119.320 118.700 0.087 0.000 2.342 28 N HA 0.611 5.351 4.740 0.001 0.000 0.293 28 N C 0.465 176.053 175.510 0.130 0.000 1.026 28 N CA 0.235 53.342 53.050 0.094 0.000 0.857 28 N CB 1.860 40.411 38.487 0.105 0.000 1.256 28 N HN 1.174 nan 8.380 nan 0.000 0.484 29 A N 2.408 125.260 122.820 0.054 0.000 2.445 29 A HA 0.420 4.741 4.320 0.001 0.000 0.242 29 A C -0.298 177.370 177.584 0.139 0.000 1.075 29 A CA -0.175 51.849 52.037 -0.020 0.000 0.777 29 A CB 0.219 19.186 19.000 -0.055 0.000 1.013 29 A HN 0.751 nan 8.150 nan 0.000 0.493 30 W N 0.458 121.766 121.300 0.012 0.000 3.137 30 W HA 0.675 5.336 4.660 0.000 0.000 0.324 30 W C -1.945 174.615 176.519 0.068 0.000 1.253 30 W CA -0.791 56.589 57.345 0.057 0.000 1.183 30 W CB 1.499 30.990 29.460 0.051 0.000 1.424 30 W HN 0.584 nan 8.180 nan 0.000 0.566 31 D N 1.313 122.028 120.400 0.526 0.000 2.613 31 D HA 0.113 4.754 4.640 0.001 0.000 0.230 31 D C 0.009 176.638 176.300 0.549 0.000 1.365 31 D CA -0.264 54.000 54.000 0.441 0.000 0.976 31 D CB 1.567 42.513 40.800 0.243 0.000 1.415 31 D HN 0.245 nan 8.370 nan 0.000 0.589 32 D N 2.147 122.977 120.400 0.717 0.000 2.269 32 D HA 0.181 4.821 4.640 0.001 0.000 0.208 32 D C 1.365 177.867 176.300 0.337 0.000 0.963 32 D CA 1.523 55.901 54.000 0.630 0.000 0.864 32 D CB 0.068 41.384 40.800 0.859 0.000 0.936 32 D HN 0.777 nan 8.370 nan 0.000 0.505 33 G N -0.060 108.840 108.800 0.166 0.000 2.627 33 G HA2 -0.090 3.870 3.960 0.001 0.000 0.214 33 G HA3 -0.090 3.870 3.960 0.001 0.000 0.214 33 G C -0.339 174.215 174.900 -0.576 0.000 1.331 33 G CA -0.155 44.766 45.100 -0.299 0.000 0.891 33 G HN 0.493 nan 8.290 nan 0.000 0.539 34 S N -0.919 114.281 115.700 -0.835 0.000 2.600 34 S HA 0.944 5.414 4.470 0.001 0.000 0.300 34 S C -0.596 173.409 174.600 -0.991 0.000 1.087 34 S CA -0.370 57.422 58.200 -0.681 0.000 0.965 34 S CB 2.412 65.335 63.200 -0.462 0.000 1.089 34 S HN 1.165 nan 8.310 nan 0.000 0.496 35 Y N -0.544 119.585 120.300 -0.284 0.000 3.265 35 Y HA 0.541 5.092 4.550 0.000 0.000 0.285 35 Y C 1.693 177.550 175.900 -0.072 0.000 1.889 35 Y CA -0.381 57.589 58.100 -0.217 0.000 1.021 35 Y CB 0.227 38.531 38.460 -0.261 0.000 1.513 35 Y HN 0.741 nan 8.280 nan 0.000 0.543 36 T N -2.146 112.524 114.554 0.192 0.000 3.044 36 T HA 0.657 5.007 4.350 0.001 0.000 0.260 36 T C 0.293 175.129 174.700 0.227 0.000 1.019 36 T CA 0.300 62.495 62.100 0.159 0.000 0.921 36 T CB -0.105 68.846 68.868 0.139 0.000 1.053 36 T HN 1.083 nan 8.240 nan 0.000 0.533 37 G N 0.632 109.580 108.800 0.247 0.000 2.315 37 G HA2 0.471 4.432 3.960 0.001 0.000 0.294 37 G HA3 0.471 4.432 3.960 0.001 0.000 0.294 37 G C -2.219 172.801 174.900 0.200 0.000 1.300 37 G CA -1.062 44.204 45.100 0.277 0.000 0.843 37 G HN 0.319 nan 8.290 nan 0.000 0.527 38 I N 0.403 121.074 120.570 0.168 0.000 2.436 38 I HA 0.451 4.621 4.170 0.001 0.000 0.289 38 I C 1.029 177.102 176.117 -0.073 0.000 1.010 38 I CA -0.736 60.606 61.300 0.070 0.000 1.098 38 I CB 2.402 40.527 38.000 0.209 0.000 1.266 38 I HN 0.608 nan 8.210 nan 0.000 0.434 39 R N 2.667 123.032 120.500 -0.226 0.000 2.142 39 R HA 0.251 4.591 4.340 0.001 0.000 0.204 39 R C 0.199 176.413 176.300 -0.144 0.000 1.059 39 R CA 0.451 56.429 56.100 -0.204 0.000 1.055 39 R CB 0.649 30.783 30.300 -0.277 0.000 0.976 39 R HN 0.581 nan 8.270 nan 0.000 0.483 40 E N 0.213 120.279 120.200 -0.223 0.000 2.343 40 E HA 0.368 4.719 4.350 0.001 0.000 0.278 40 E C -1.545 174.834 176.600 -0.368 0.000 0.910 40 E CA -0.486 55.758 56.400 -0.261 0.000 0.757 40 E CB 1.887 31.450 29.700 -0.229 0.000 1.218 40 E HN -0.034 nan 8.360 nan 0.000 0.435 41 I N 3.131 123.445 120.570 -0.427 0.000 2.436 41 I HA 0.369 4.539 4.170 0.001 0.000 0.289 41 I C -0.979 174.823 176.117 -0.524 0.000 1.010 41 I CA -0.783 60.173 61.300 -0.574 0.000 1.098 41 I CB 1.825 39.408 38.000 -0.696 0.000 1.266 41 I HN 0.420 nan 8.210 nan 0.000 0.434 42 N N 7.187 125.559 118.700 -0.548 0.000 2.342 42 N HA 0.779 5.519 4.740 0.001 0.000 0.293 42 N C -1.358 173.939 175.510 -0.356 0.000 1.026 42 N CA -0.586 52.229 53.050 -0.393 0.000 0.857 42 N CB 2.067 40.362 38.487 -0.320 0.000 1.256 42 N HN 0.398 nan 8.380 nan 0.000 0.484 43 L N -1.112 119.990 121.223 -0.202 0.000 2.600 43 L HA 0.892 5.232 4.340 0.001 0.000 0.257 43 L C -0.755 176.145 176.870 0.051 0.000 1.048 43 L CA -0.948 53.879 54.840 -0.022 0.000 0.869 43 L CB 1.563 43.684 42.059 0.104 0.000 1.482 43 L HN 0.479 nan 8.230 nan 0.000 0.408 44 S N -0.746 115.071 115.700 0.195 0.000 2.568 44 S HA 0.939 5.410 4.470 0.001 0.000 0.293 44 S C -1.147 173.698 174.600 0.408 0.000 1.089 44 S CA -0.357 58.006 58.200 0.270 0.000 0.945 44 S CB 1.465 64.834 63.200 0.282 0.000 1.077 44 S HN 1.443 nan 8.310 nan 0.000 0.485 45 H N -0.399 118.718 119.070 0.080 0.000 3.046 45 H HA 0.749 5.306 4.556 0.001 0.000 0.361 45 H C -0.191 174.652 175.328 -0.808 0.000 1.235 45 H CA -0.594 55.293 56.048 -0.267 0.000 1.146 45 H CB 1.177 30.918 29.762 -0.034 0.000 1.859 45 H HN 0.945 nan 8.280 nan 0.000 0.548 46 G N 1.345 109.307 108.800 -1.397 0.000 3.409 46 G HA2 0.039 3.999 3.960 0.001 0.000 0.168 46 G HA3 0.039 3.999 3.960 0.001 0.000 0.168 46 G C -0.337 174.257 174.900 -0.509 0.000 1.403 46 G CA 0.194 44.644 45.100 -1.085 0.000 1.195 46 G HN 0.566 nan 8.290 nan 0.000 0.751 47 D N 1.112 121.299 120.400 -0.356 0.000 2.339 47 D HA 0.585 5.226 4.640 0.001 0.000 0.217 47 D C 0.731 177.041 176.300 0.016 0.000 1.050 47 D CA 0.703 54.664 54.000 -0.066 0.000 0.856 47 D CB 0.824 41.651 40.800 0.045 0.000 0.922 47 D HN 0.645 nan 8.370 nan 0.000 0.518 48 A N -0.320 122.487 122.820 -0.023 0.000 2.483 48 A HA 0.524 4.844 4.320 0.001 0.000 0.306 48 A C -1.692 176.018 177.584 0.210 0.000 1.137 48 A CA -0.851 51.284 52.037 0.164 0.000 0.626 48 A CB 0.587 19.766 19.000 0.298 0.000 1.352 48 A HN 0.009 nan 8.150 nan 0.000 0.508 49 I N 1.753 122.521 120.570 0.330 0.000 2.315 49 I HA 0.411 4.581 4.170 0.001 0.000 0.291 49 I C 1.225 177.643 176.117 0.501 0.000 1.006 49 I CA 0.556 62.089 61.300 0.389 0.000 1.265 49 I CB 0.302 38.498 38.000 0.327 0.000 1.387 49 I HN 0.888 nan 8.210 nan 0.000 0.475 50 G N 5.445 114.627 108.800 0.636 0.000 2.664 50 G HA2 0.302 4.262 3.960 0.001 0.000 0.216 50 G HA3 0.302 4.262 3.960 0.001 0.000 0.216 50 G C 0.467 175.540 174.900 0.289 0.000 1.243 50 G CA 0.371 45.728 45.100 0.428 0.000 0.859 50 G HN 0.637 nan 8.290 nan 0.000 0.574 51 A N -0.725 122.251 122.820 0.261 0.000 2.293 51 A HA 0.698 5.019 4.320 0.001 0.000 0.302 51 A C -1.565 176.171 177.584 0.255 0.000 1.119 51 A CA -0.407 51.738 52.037 0.180 0.000 0.823 51 A CB 0.803 19.850 19.000 0.078 0.000 1.097 51 A HN 0.620 nan 8.150 nan 0.000 0.491 52 F N 1.185 121.153 119.950 0.031 0.000 2.787 52 F HA 0.548 5.075 4.527 0.000 0.000 0.340 52 F C -0.468 175.289 175.800 -0.071 0.000 1.232 52 F CA 0.094 58.095 58.000 0.001 0.000 1.051 52 F CB 1.559 40.620 39.000 0.103 0.000 1.330 52 F HN 0.505 nan 8.300 nan 0.000 0.522 53 S N 3.439 118.673 115.700 -0.776 0.000 2.588 53 S HA 0.913 5.384 4.470 0.001 0.000 0.275 53 S C -1.550 172.567 174.600 -0.804 0.000 1.130 53 S CA -0.697 57.127 58.200 -0.626 0.000 0.855 53 S CB 2.420 65.373 63.200 -0.411 0.000 1.116 53 S HN 0.426 nan 8.310 nan 0.000 0.472 54 V N 2.560 122.110 119.914 -0.608 0.000 2.925 54 V HA 0.555 4.675 4.120 0.001 0.000 0.311 54 V C -1.243 174.506 176.094 -0.576 0.000 1.104 54 V CA -0.758 61.124 62.300 -0.696 0.000 0.954 54 V CB 1.993 33.257 31.823 -0.932 0.000 1.022 54 V HN 0.725 nan 8.190 nan 0.000 0.427 55 I N 3.798 124.067 120.570 -0.503 0.000 2.330 55 I HA 0.421 4.591 4.170 0.001 0.000 0.286 55 I C -0.393 175.509 176.117 -0.358 0.000 1.025 55 I CA -0.511 60.587 61.300 -0.336 0.000 1.197 55 I CB 0.554 38.403 38.000 -0.252 0.000 1.358 55 I HN 0.552 nan 8.210 nan 0.000 0.467 56 Y N 3.407 123.579 120.300 -0.212 0.000 2.334 56 Y HA 0.276 4.826 4.550 0.000 0.000 0.325 56 Y C 0.695 176.457 175.900 -0.229 0.000 1.308 56 Y CA -0.416 57.535 58.100 -0.248 0.000 1.389 56 Y CB 0.836 38.967 38.460 -0.549 0.000 1.328 56 Y HN 0.479 nan 8.280 nan 0.000 0.532 57 D N 0.662 121.017 120.400 -0.075 0.000 2.163 57 D HA 0.394 5.035 4.640 0.001 0.000 0.248 57 D C -1.698 174.632 176.300 0.051 0.000 1.035 57 D CA -0.445 53.436 54.000 -0.198 0.000 0.872 57 D CB 1.098 41.512 40.800 -0.643 0.000 1.183 57 D HN 0.343 nan 8.370 nan 0.000 0.445 58 L N 3.679 124.958 121.223 0.093 0.000 2.454 58 L HA 0.440 4.780 4.340 0.001 0.000 0.258 58 L C -0.819 176.112 176.870 0.102 0.000 1.025 58 L CA -0.269 54.647 54.840 0.126 0.000 0.901 58 L CB -0.209 41.939 42.059 0.148 0.000 1.210 58 L HN 0.704 nan 8.230 nan 0.000 0.457 59 N N 3.642 122.405 118.700 0.104 0.000 2.738 59 N HA -0.170 4.571 4.740 0.001 0.000 0.249 59 N C 0.925 176.505 175.510 0.118 0.000 1.047 59 N CA 0.882 53.993 53.050 0.102 0.000 0.707 59 N CB -1.087 37.440 38.487 0.066 0.000 0.937 59 N HN 1.158 nan 8.380 nan 0.000 0.545 60 G N -1.449 107.449 108.800 0.162 0.000 2.195 60 G HA2 -0.319 3.641 3.960 0.001 0.000 0.246 60 G HA3 -0.319 3.641 3.960 0.001 0.000 0.246 60 G C -0.183 174.794 174.900 0.129 0.000 0.984 60 G CA 0.486 45.693 45.100 0.178 0.000 0.633 60 G HN 0.492 nan 8.290 nan 0.000 0.525 61 Q N 0.142 119.998 119.800 0.093 0.000 2.394 61 Q HA 0.517 4.858 4.340 0.001 0.000 0.273 61 Q C -2.898 173.133 176.000 0.052 0.000 1.089 61 Q CA -2.211 53.634 55.803 0.071 0.000 0.812 61 Q CB 2.775 31.562 28.738 0.082 0.000 1.353 61 Q HN 0.116 nan 8.270 nan 0.000 0.438 62 P HA 0.094 nan 4.420 nan 0.000 0.271 62 P C -1.401 175.945 177.300 0.076 0.000 1.218 62 P CA 0.104 63.199 63.100 -0.007 0.000 0.780 62 P CB 0.357 32.026 31.700 -0.051 0.000 0.901 63 F N 1.420 121.331 119.950 -0.066 0.000 2.562 63 F HA 0.295 4.822 4.527 0.001 0.000 0.319 63 F C -0.491 175.269 175.800 -0.066 0.000 1.154 63 F CA -0.338 57.641 58.000 -0.034 0.000 0.931 63 F CB 1.143 40.151 39.000 0.013 0.000 1.198 63 F HN 0.056 nan 8.300 nan 0.000 0.444 64 T N 5.189 119.407 114.554 -0.559 0.000 2.769 64 T HA 0.394 4.744 4.350 0.001 0.000 0.293 64 T C 0.677 175.247 174.700 -0.216 0.000 0.931 64 T CA 0.028 61.916 62.100 -0.353 0.000 1.139 64 T CB 0.524 69.182 68.868 -0.352 0.000 0.881 64 T HN 0.818 nan 8.240 nan 0.000 0.532 65 G N 4.415 113.229 108.800 0.024 0.000 2.572 65 G HA2 0.447 4.408 3.960 0.001 0.000 0.261 65 G HA3 0.447 4.408 3.960 0.001 0.000 0.261 65 G C -2.458 172.473 174.900 0.051 0.000 1.197 65 G CA -1.330 43.921 45.100 0.252 0.000 0.870 65 G HN 0.394 nan 8.290 nan 0.000 0.548 66 P HA 0.167 nan 4.420 nan 0.000 0.268 66 P C 0.429 177.414 177.300 -0.525 0.000 1.208 66 P CA -0.004 63.020 63.100 -0.126 0.000 0.777 66 P CB 0.572 32.286 31.700 0.023 0.000 0.875 67 T N -0.978 113.233 114.554 -0.573 0.000 2.909 67 T HA 0.364 4.714 4.350 0.001 0.000 0.286 67 T C -0.181 173.924 174.700 -0.992 0.000 1.002 67 T CA -0.501 61.205 62.100 -0.657 0.000 1.074 67 T CB 0.475 69.138 68.868 -0.343 0.000 0.984 67 T HN 0.384 nan 8.240 nan 0.000 0.495 68 H N 2.167 121.055 119.070 -0.303 0.000 2.514 68 H HA 0.252 4.809 4.556 0.001 0.000 0.226 68 H C -2.212 173.028 175.328 -0.145 0.000 1.421 68 H CA -1.665 54.187 56.048 -0.327 0.000 1.394 68 H CB 1.021 30.390 29.762 -0.656 0.000 1.701 68 H HN 0.564 nan 8.280 nan 0.000 0.515 69 P HA -0.060 nan 4.420 nan 0.000 0.223 69 P C 1.156 178.463 177.300 0.013 0.000 1.151 69 P CA 1.482 64.563 63.100 -0.032 0.000 0.787 69 P CB 0.939 32.599 31.700 -0.067 0.000 0.788 70 G N 1.224 110.036 108.800 0.020 0.000 2.564 70 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 70 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 70 G C -0.309 174.585 174.900 -0.010 0.000 1.242 70 G CA 0.252 45.369 45.100 0.028 0.000 0.951 70 G HN 0.591 nan 8.290 nan 0.000 0.564 71 N N 0.002 118.721 118.700 0.031 0.000 2.884 71 N HA 0.305 5.045 4.740 0.001 0.000 0.211 71 N C -1.422 174.111 175.510 0.038 0.000 1.442 71 N CA -0.174 52.914 53.050 0.062 0.000 0.757 71 N CB 0.420 38.971 38.487 0.108 0.000 1.461 71 N HN 0.377 nan 8.380 nan 0.000 0.557 72 E N 1.740 121.839 120.200 -0.167 0.000 2.518 72 E HA 0.222 4.573 4.350 0.001 0.000 0.240 72 E C -1.984 174.482 176.600 -0.224 0.000 0.996 72 E CA -1.430 54.721 56.400 -0.414 0.000 0.768 72 E CB 1.895 30.815 29.700 -1.299 0.000 1.329 72 E HN 0.440 nan 8.360 nan 0.000 0.408 73 P HA -0.163 nan 4.420 nan 0.000 0.218 73 P C 1.388 178.699 177.300 0.018 0.000 1.148 73 P CA 1.147 64.231 63.100 -0.027 0.000 0.822 73 P CB 0.381 32.071 31.700 -0.017 0.000 0.784 74 S N -2.549 113.179 115.700 0.046 0.000 2.496 74 S HA 0.022 4.492 4.470 0.001 0.000 0.224 74 S C 0.673 175.424 174.600 0.251 0.000 0.996 74 S CA -0.174 58.103 58.200 0.128 0.000 0.927 74 S CB -0.917 62.364 63.200 0.134 0.000 0.774 74 S HN -0.167 nan 8.310 nan 0.000 0.524 75 F N 4.329 124.262 119.950 -0.029 0.000 2.572 75 F HA 0.282 4.810 4.527 0.001 0.000 0.370 75 F C 1.049 176.789 175.800 -0.100 0.000 1.103 75 F CA -1.607 56.354 58.000 -0.065 0.000 1.286 75 F CB 0.387 39.379 39.000 -0.014 0.000 1.105 75 F HN 0.223 nan 8.300 nan 0.000 0.583 76 K N 1.137 121.480 120.400 -0.095 0.000 2.218 76 K HA 0.411 4.732 4.320 0.001 0.000 0.276 76 K C -0.397 176.178 176.600 -0.042 0.000 1.022 76 K CA -0.550 55.669 56.287 -0.113 0.000 0.946 76 K CB 0.357 32.727 32.500 -0.215 0.000 1.000 76 K HN 0.454 nan 8.250 nan 0.000 0.468 77 T N 1.823 116.384 114.554 0.013 0.000 2.875 77 T HA 0.330 4.681 4.350 0.001 0.000 0.284 77 T C -0.354 174.351 174.700 0.009 0.000 0.995 77 T CA -0.736 61.378 62.100 0.024 0.000 1.060 77 T CB 1.337 70.205 68.868 0.001 0.000 0.967 77 T HN 0.380 nan 8.240 nan 0.000 0.476 78 V N 2.980 122.868 119.914 -0.042 0.000 2.656 78 V HA 0.550 4.670 4.120 0.001 0.000 0.307 78 V C -0.200 175.792 176.094 -0.169 0.000 1.051 78 V CA -0.917 61.314 62.300 -0.114 0.000 0.893 78 V CB 2.069 33.702 31.823 -0.317 0.000 0.999 78 V HN 0.772 nan 8.190 nan 0.000 0.426 79 K N 5.011 125.328 120.400 -0.139 0.000 2.507 79 K HA 0.570 4.890 4.320 0.001 0.000 0.253 79 K C -1.308 175.184 176.600 -0.179 0.000 0.969 79 K CA -0.510 55.675 56.287 -0.171 0.000 0.908 79 K CB 1.031 33.457 32.500 -0.123 0.000 1.127 79 K HN 0.665 nan 8.250 nan 0.000 0.437 80 I N 4.136 124.534 120.570 -0.287 0.000 2.291 80 I HA 0.106 4.276 4.170 0.001 0.000 0.290 80 I C -0.223 175.705 176.117 -0.315 0.000 1.050 80 I CA -0.340 60.740 61.300 -0.367 0.000 1.245 80 I CB 1.499 39.119 38.000 -0.633 0.000 1.405 80 I HN 0.463 nan 8.210 nan 0.000 0.478 81 T N 7.590 122.030 114.554 -0.190 0.000 2.762 81 T HA 0.443 4.793 4.350 0.001 0.000 0.303 81 T C 0.213 174.871 174.700 -0.071 0.000 0.977 81 T CA -0.455 61.573 62.100 -0.120 0.000 0.961 81 T CB 0.254 69.086 68.868 -0.060 0.000 0.944 81 T HN 0.277 nan 8.240 nan 0.000 0.481 82 L N 2.572 123.757 121.223 -0.063 0.000 2.417 82 L HA 0.308 4.649 4.340 0.001 0.000 0.268 82 L C 0.989 177.926 176.870 0.113 0.000 1.158 82 L CA -0.711 54.149 54.840 0.034 0.000 0.819 82 L CB 0.443 42.544 42.059 0.070 0.000 1.112 82 L HN 0.506 nan 8.230 nan 0.000 0.458 83 D N 2.000 122.476 120.400 0.127 0.000 2.688 83 D HA 0.040 4.680 4.640 0.001 0.000 0.228 83 D C -0.306 176.089 176.300 0.158 0.000 1.116 83 D CA -0.269 53.804 54.000 0.122 0.000 1.023 83 D CB -0.418 40.432 40.800 0.083 0.000 1.100 83 D HN 0.185 nan 8.370 nan 0.000 0.487 84 F N 2.521 122.511 119.950 0.066 0.000 2.518 84 F HA 0.265 4.793 4.527 0.001 0.000 0.359 84 F C -1.074 174.775 175.800 0.082 0.000 1.118 84 F CA -1.529 56.526 58.000 0.092 0.000 1.287 84 F CB 1.005 40.051 39.000 0.077 0.000 1.132 84 F HN 0.184 nan 8.300 nan 0.000 0.587 85 P HA 0.036 nan 4.420 nan 0.000 0.261 85 P C 0.287 177.432 177.300 -0.257 0.000 1.268 85 P CA 0.458 62.877 63.100 -1.135 0.000 0.833 85 P CB 0.219 31.167 31.700 -1.253 0.000 1.231 86 N N 0.865 119.516 118.700 -0.082 0.000 2.289 86 N HA -0.111 4.630 4.740 0.001 0.000 0.184 86 N C 0.792 176.381 175.510 0.131 0.000 1.016 86 N CA 0.885 53.971 53.050 0.060 0.000 0.872 86 N CB -0.052 38.449 38.487 0.025 0.000 0.973 86 N HN 0.500 nan 8.380 nan 0.000 0.433 87 E N -0.244 120.023 120.200 0.111 0.000 2.166 87 E HA 0.377 4.727 4.350 0.001 0.000 0.275 87 E C -1.226 175.488 176.600 0.190 0.000 0.941 87 E CA -0.610 55.806 56.400 0.026 0.000 0.784 87 E CB 0.693 30.430 29.700 0.061 0.000 1.115 87 E HN 0.040 nan 8.360 nan 0.000 0.399 88 F N 1.450 121.473 119.950 0.120 0.000 2.678 88 F HA 0.416 4.943 4.527 0.000 0.000 0.308 88 F C -1.552 174.334 175.800 0.143 0.000 1.118 88 F CA -1.383 56.705 58.000 0.147 0.000 0.959 88 F CB 0.544 39.620 39.000 0.127 0.000 1.305 88 F HN 0.216 nan 8.300 nan 0.000 0.443 89 L N 2.363 123.788 121.223 0.337 0.000 2.453 89 L HA 0.334 4.674 4.340 0.001 0.000 0.272 89 L C 1.059 178.077 176.870 0.247 0.000 1.182 89 L CA -0.372 54.618 54.840 0.250 0.000 0.858 89 L CB 1.123 43.344 42.059 0.271 0.000 1.120 89 L HN 0.846 nan 8.230 nan 0.000 0.474 90 V N -1.396 118.599 119.914 0.134 0.000 3.432 90 V HA 0.352 4.472 4.120 0.001 0.000 0.298 90 V C 0.298 176.419 176.094 0.045 0.000 1.464 90 V CA 0.077 62.445 62.300 0.113 0.000 1.046 90 V CB 0.642 32.503 31.823 0.064 0.000 0.887 90 V HN 0.703 nan 8.190 nan 0.000 0.441 91 S N -0.628 115.087 115.700 0.025 0.000 2.578 91 S HA 0.691 5.162 4.470 0.001 0.000 0.285 91 S C -1.646 172.907 174.600 -0.080 0.000 1.126 91 S CA -0.180 57.990 58.200 -0.049 0.000 0.878 91 S CB 1.991 65.155 63.200 -0.060 0.000 1.091 91 S HN 0.461 nan 8.310 nan 0.000 0.450 92 V N 3.883 123.677 119.914 -0.199 0.000 2.638 92 V HA 0.881 5.001 4.120 0.001 0.000 0.306 92 V C -0.168 175.704 176.094 -0.370 0.000 1.052 92 V CA -0.220 61.911 62.300 -0.281 0.000 0.885 92 V CB 1.652 33.300 31.823 -0.292 0.000 0.999 92 V HN 1.122 nan 8.190 nan 0.000 0.424 93 S N 2.681 118.081 115.700 -0.499 0.000 2.685 93 S HA 1.047 5.518 4.470 0.001 0.000 0.282 93 S C -0.294 173.739 174.600 -0.944 0.000 1.159 93 S CA -0.113 57.624 58.200 -0.772 0.000 0.833 93 S CB 2.403 65.283 63.200 -0.534 0.000 1.151 93 S HN 1.642 nan 8.310 nan 0.000 0.485 94 G N -0.559 107.427 108.800 -1.357 0.000 2.335 94 G HA2 0.496 4.456 3.960 0.001 0.000 0.291 94 G HA3 0.496 4.456 3.960 0.001 0.000 0.291 94 G C -2.621 171.953 174.900 -0.543 0.000 1.261 94 G CA -0.637 44.006 45.100 -0.761 0.000 0.871 94 G HN 0.667 nan 8.290 nan 0.000 0.491 95 Y N 0.157 120.457 120.300 0.001 0.000 2.477 95 Y HA 0.685 5.235 4.550 0.001 0.000 0.347 95 Y C 0.474 176.564 175.900 0.316 0.000 0.981 95 Y CA -0.299 57.907 58.100 0.176 0.000 1.033 95 Y CB 2.683 41.182 38.460 0.065 0.000 1.245 95 Y HN 0.751 nan 8.280 nan 0.000 0.455 96 T N -0.341 114.446 114.554 0.389 0.000 2.856 96 T HA 0.966 5.316 4.350 0.001 0.000 0.283 96 T C -0.153 174.664 174.700 0.194 0.000 1.008 96 T CA -0.512 61.732 62.100 0.241 0.000 0.997 96 T CB 1.852 70.795 68.868 0.126 0.000 0.992 96 T HN 1.143 nan 8.240 nan 0.000 0.454 97 G N 0.700 109.589 108.800 0.149 0.000 2.338 97 G HA2 0.454 4.414 3.960 0.001 0.000 0.295 97 G HA3 0.454 4.414 3.960 0.001 0.000 0.295 97 G C -1.331 173.630 174.900 0.100 0.000 1.461 97 G CA -0.708 44.465 45.100 0.121 0.000 0.817 97 G HN 0.870 nan 8.290 nan 0.000 0.556 98 V N 0.336 120.299 119.914 0.081 0.000 2.715 98 V HA 0.400 4.520 4.120 0.001 0.000 0.299 98 V C 0.175 176.314 176.094 0.075 0.000 1.054 98 V CA -0.154 62.188 62.300 0.071 0.000 1.077 98 V CB 1.339 33.196 31.823 0.056 0.000 0.972 98 V HN 0.726 nan 8.190 nan 0.000 0.484 99 L N 5.567 126.837 121.223 0.078 0.000 2.301 99 L HA 0.606 4.946 4.340 0.001 0.000 0.278 99 L C 1.072 177.976 176.870 0.058 0.000 1.022 99 L CA 0.372 55.259 54.840 0.078 0.000 0.854 99 L CB 0.515 42.638 42.059 0.105 0.000 1.226 99 L HN 0.728 nan 8.230 nan 0.000 0.429 100 A N 5.866 128.714 122.820 0.046 0.000 1.894 100 A HA -0.284 4.037 4.320 0.001 0.000 0.220 100 A C 2.146 179.744 177.584 0.024 0.000 1.237 100 A CA 2.511 54.568 52.037 0.033 0.000 0.660 100 A CB -0.656 18.360 19.000 0.027 0.000 0.835 100 A HN 0.906 nan 8.150 nan 0.000 0.461 101 R N -0.074 120.438 120.500 0.020 0.000 2.200 101 R HA -0.023 4.317 4.340 0.001 0.000 0.234 101 R C 1.692 177.979 176.300 -0.021 0.000 1.127 101 R CA 1.672 57.771 56.100 -0.003 0.000 0.989 101 R CB -0.756 29.540 30.300 -0.008 0.000 0.869 101 R HN 0.509 nan 8.270 nan 0.000 0.459 102 L N 0.579 121.803 121.223 0.002 0.000 2.275 102 L HA 0.067 4.407 4.340 0.001 0.000 0.215 102 L C 1.444 178.324 176.870 0.018 0.000 1.119 102 L CA 0.749 55.591 54.840 0.003 0.000 0.790 102 L CB -0.403 41.689 42.059 0.056 0.000 0.919 102 L HN 0.481 nan 8.230 nan 0.000 0.443 103 A N 0.014 122.846 122.820 0.020 0.000 2.860 103 A HA -0.263 4.058 4.320 0.001 0.000 0.267 103 A C 1.534 179.139 177.584 0.035 0.000 1.421 103 A CA 1.247 53.297 52.037 0.023 0.000 0.831 103 A CB -2.268 16.741 19.000 0.014 0.000 1.041 103 A HN 0.559 nan 8.150 nan 0.000 0.623 104 T N -4.710 109.871 114.554 0.045 0.000 3.034 104 T HA 0.449 4.800 4.350 0.001 0.000 0.248 104 T C 2.449 177.172 174.700 0.040 0.000 1.040 104 T CA 1.555 63.684 62.100 0.048 0.000 1.107 104 T CB 0.167 69.073 68.868 0.063 0.000 0.932 104 T HN 2.381 nan 8.240 nan 0.000 0.474 105 G N 1.799 110.623 108.800 0.039 0.000 2.148 105 G HA2 -0.241 3.719 3.960 0.001 0.000 0.254 105 G HA3 -0.241 3.719 3.960 0.001 0.000 0.254 105 G C -0.116 174.805 174.900 0.035 0.000 0.981 105 G CA 0.419 45.539 45.100 0.035 0.000 0.670 105 G HN 0.729 nan 8.290 nan 0.000 0.528 106 K N 0.545 120.970 120.400 0.041 0.000 2.203 106 K HA 0.496 4.816 4.320 0.001 0.000 0.251 106 K C -0.687 175.942 176.600 0.048 0.000 0.944 106 K CA -1.111 55.199 56.287 0.038 0.000 0.829 106 K CB 1.327 33.847 32.500 0.034 0.000 1.125 106 K HN 0.032 nan 8.250 nan 0.000 0.430 107 D N 1.718 122.143 120.400 0.042 0.000 2.399 107 D HA 0.165 4.805 4.640 0.001 0.000 0.241 107 D C -0.006 176.330 176.300 0.060 0.000 1.133 107 D CA 0.010 54.042 54.000 0.054 0.000 0.890 107 D CB 1.180 42.006 40.800 0.043 0.000 1.201 107 D HN 0.312 nan 8.370 nan 0.000 0.432 108 V N -1.762 118.204 119.914 0.087 0.000 3.167 108 V HA 0.467 4.588 4.120 0.001 0.000 0.310 108 V C -0.469 175.703 176.094 0.129 0.000 1.207 108 V CA -1.119 61.243 62.300 0.103 0.000 1.059 108 V CB 1.850 33.753 31.823 0.134 0.000 1.079 108 V HN 0.235 nan 8.190 nan 0.000 0.446 109 I N 3.088 123.748 120.570 0.149 0.000 2.329 109 I HA 0.403 4.573 4.170 0.001 0.000 0.295 109 I C 1.393 177.645 176.117 0.225 0.000 1.109 109 I CA 0.059 61.479 61.300 0.199 0.000 1.297 109 I CB 0.654 38.769 38.000 0.192 0.000 1.433 109 I HN 0.728 nan 8.210 nan 0.000 0.509 110 R N 2.862 123.501 120.500 0.232 0.000 2.119 110 R HA 0.073 4.413 4.340 0.001 0.000 0.222 110 R C 0.769 177.172 176.300 0.171 0.000 1.088 110 R CA 0.446 56.659 56.100 0.189 0.000 0.984 110 R CB 0.051 30.450 30.300 0.166 0.000 0.884 110 R HN 0.589 nan 8.270 nan 0.000 0.447 111 S N -0.774 115.055 115.700 0.216 0.000 2.579 111 S HA 0.632 5.102 4.470 0.001 0.000 0.272 111 S C -1.968 172.719 174.600 0.146 0.000 1.141 111 S CA -0.696 57.599 58.200 0.159 0.000 0.843 111 S CB 1.127 64.380 63.200 0.088 0.000 1.122 111 S HN -0.034 nan 8.310 nan 0.000 0.468 112 L N 1.996 123.269 121.223 0.084 0.000 2.482 112 L HA 0.699 5.039 4.340 0.001 0.000 0.263 112 L C -0.871 175.920 176.870 -0.131 0.000 0.957 112 L CA 0.113 54.921 54.840 -0.054 0.000 0.836 112 L CB 2.194 44.291 42.059 0.064 0.000 1.324 112 L HN 0.815 nan 8.230 nan 0.000 0.406 113 T N 3.364 117.698 114.554 -0.367 0.000 2.881 113 T HA 0.663 5.013 4.350 0.001 0.000 0.290 113 T C -1.141 173.326 174.700 -0.387 0.000 1.000 113 T CA -0.194 61.748 62.100 -0.263 0.000 0.978 113 T CB 0.815 69.558 68.868 -0.209 0.000 0.997 113 T HN 0.132 nan 8.240 nan 0.000 0.443 114 F N 2.358 122.394 119.950 0.143 0.000 2.449 114 F HA 0.545 5.072 4.527 0.000 0.000 0.342 114 F C 0.426 176.346 175.800 0.200 0.000 1.127 114 F CA -0.959 57.157 58.000 0.192 0.000 0.975 114 F CB 1.602 40.762 39.000 0.266 0.000 1.146 114 F HN 0.211 nan 8.300 nan 0.000 0.444 115 K N 2.975 123.522 120.400 0.246 0.000 2.358 115 K HA 0.500 4.821 4.320 0.001 0.000 0.260 115 K C -0.298 176.392 176.600 0.149 0.000 0.956 115 K CA -0.392 55.986 56.287 0.152 0.000 0.834 115 K CB 1.223 33.741 32.500 0.030 0.000 1.102 115 K HN 0.810 nan 8.250 nan 0.000 0.431 116 T N -0.220 114.423 114.554 0.148 0.000 2.893 116 T HA 0.171 4.522 4.350 0.001 0.000 0.279 116 T C 1.148 175.788 174.700 -0.101 0.000 0.991 116 T CA -0.697 61.429 62.100 0.044 0.000 0.950 116 T CB 0.758 69.697 68.868 0.119 0.000 1.223 116 T HN 0.650 nan 8.240 nan 0.000 0.585 117 N N -0.111 118.405 118.700 -0.307 0.000 2.515 117 N HA -0.009 4.732 4.740 0.001 0.000 0.185 117 N C 0.891 176.289 175.510 -0.186 0.000 1.109 117 N CA 0.421 53.287 53.050 -0.308 0.000 0.903 117 N CB -0.166 37.968 38.487 -0.589 0.000 0.969 117 N HN 0.423 nan 8.380 nan 0.000 0.450 118 K N 0.033 120.351 120.400 -0.136 0.000 2.306 118 K HA 0.204 4.524 4.320 0.001 0.000 0.200 118 K C 0.457 177.003 176.600 -0.091 0.000 1.083 118 K CA 0.788 57.024 56.287 -0.085 0.000 0.959 118 K CB 0.471 32.946 32.500 -0.043 0.000 0.994 118 K HN 0.484 nan 8.250 nan 0.000 0.492 119 K N -1.947 118.386 120.400 -0.111 0.000 2.580 119 K HA 0.405 4.725 4.320 0.001 0.000 0.288 119 K C -1.229 175.216 176.600 -0.257 0.000 1.041 119 K CA -0.887 55.271 56.287 -0.215 0.000 0.855 119 K CB 1.289 33.591 32.500 -0.330 0.000 1.543 119 K HN -0.248 nan 8.250 nan 0.000 0.388 120 T N 1.265 115.626 114.554 -0.321 0.000 2.797 120 T HA 0.459 4.810 4.350 0.001 0.000 0.279 120 T C -1.540 172.954 174.700 -0.344 0.000 0.991 120 T CA -0.401 61.571 62.100 -0.213 0.000 0.979 120 T CB 0.244 69.035 68.868 -0.128 0.000 0.943 120 T HN 0.352 nan 8.240 nan 0.000 0.444 121 Y N 1.589 121.937 120.300 0.079 0.000 2.328 121 Y HA 0.623 5.173 4.550 0.000 0.000 0.337 121 Y C 0.958 176.798 175.900 -0.101 0.000 0.966 121 Y CA -0.118 58.055 58.100 0.123 0.000 1.136 121 Y CB 1.614 40.265 38.460 0.318 0.000 1.170 121 Y HN 1.095 nan 8.280 nan 0.000 0.470 122 G N 3.391 111.895 108.800 -0.492 0.000 2.466 122 G HA2 -0.093 3.868 3.960 0.001 0.000 0.316 122 G HA3 -0.093 3.868 3.960 0.001 0.000 0.316 122 G C -2.952 171.646 174.900 -0.503 0.000 1.270 122 G CA -1.349 43.071 45.100 -1.134 0.000 0.982 122 G HN 0.521 nan 8.290 nan 0.000 0.506 123 P HA 0.459 nan 4.420 nan 0.000 0.269 123 P C -1.323 175.654 177.300 -0.539 0.000 1.209 123 P CA 0.263 63.124 63.100 -0.398 0.000 0.776 123 P CB 0.355 31.934 31.700 -0.202 0.000 0.876 124 Y N 0.485 120.703 120.300 -0.136 0.000 2.409 124 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 124 Y C 1.408 177.222 175.900 -0.143 0.000 1.033 124 Y CA 0.649 58.526 58.100 -0.373 0.000 1.094 124 Y CB 1.603 39.800 38.460 -0.439 0.000 1.210 124 Y HN 0.923 nan 8.280 nan 0.000 0.456 125 G N 2.378 111.273 108.800 0.159 0.000 2.499 125 G HA2 -0.180 3.781 3.960 0.001 0.000 0.232 125 G HA3 -0.180 3.781 3.960 0.001 0.000 0.232 125 G C -1.066 173.858 174.900 0.039 0.000 1.251 125 G CA -0.806 44.376 45.100 0.136 0.000 0.917 125 G HN 0.537 nan 8.290 nan 0.000 0.580 126 K N 0.975 121.371 120.400 -0.006 0.000 2.376 126 K HA 0.405 4.726 4.320 0.001 0.000 0.257 126 K C -0.594 175.900 176.600 -0.177 0.000 0.939 126 K CA -0.460 55.782 56.287 -0.076 0.000 0.809 126 K CB 1.911 34.379 32.500 -0.053 0.000 1.121 126 K HN 0.491 nan 8.250 nan 0.000 0.425 127 E N 3.266 123.257 120.200 -0.348 0.000 1.852 127 E HA 0.026 4.376 4.350 0.001 0.000 0.276 127 E C -0.830 175.230 176.600 -0.900 0.000 1.163 127 E CA 0.237 56.099 56.400 -0.897 0.000 1.117 127 E CB 0.235 29.402 29.700 -0.888 0.000 1.124 127 E HN 0.364 nan 8.360 nan 0.000 0.458 128 E N 0.514 120.427 120.200 -0.479 0.000 2.293 128 E HA 0.580 4.930 4.350 0.001 0.000 0.270 128 E C 0.190 176.861 176.600 0.118 0.000 0.879 128 E CA -0.675 55.634 56.400 -0.151 0.000 0.756 128 E CB 2.174 31.835 29.700 -0.066 0.000 1.208 128 E HN 0.421 nan 8.360 nan 0.000 0.428 129 G N 1.423 110.348 108.800 0.209 0.000 2.384 129 G HA2 -0.175 3.786 3.960 0.001 0.000 0.200 129 G HA3 -0.175 3.786 3.960 0.001 0.000 0.200 129 G C -0.732 174.351 174.900 0.305 0.000 1.205 129 G CA -0.671 44.575 45.100 0.243 0.000 1.116 129 G HN 0.437 nan 8.290 nan 0.000 0.547 130 T N 4.607 119.293 114.554 0.221 0.000 2.749 130 T HA 0.639 4.989 4.350 0.001 0.000 0.287 130 T C -2.081 172.601 174.700 -0.030 0.000 0.970 130 T CA -0.434 61.730 62.100 0.107 0.000 0.980 130 T CB 2.001 70.927 68.868 0.097 0.000 0.924 130 T HN 0.580 nan 8.240 nan 0.000 0.456 131 P HA 0.439 nan 4.420 nan 0.000 0.274 131 P C -0.966 176.221 177.300 -0.187 0.000 1.246 131 P CA -0.452 62.236 63.100 -0.687 0.000 0.795 131 P CB 0.558 31.742 31.700 -0.859 0.000 1.006 132 F N -2.116 117.597 119.950 -0.394 0.000 2.678 132 F HA 0.693 5.220 4.527 0.001 0.000 0.308 132 F C -1.484 174.059 175.800 -0.429 0.000 1.118 132 F CA -0.889 56.895 58.000 -0.360 0.000 0.959 132 F CB 1.394 40.121 39.000 -0.455 0.000 1.305 132 F HN 0.481 nan 8.300 nan 0.000 0.443 133 S N 2.203 117.686 115.700 -0.361 0.000 2.537 133 S HA 0.721 5.191 4.470 0.001 0.000 0.271 133 S C -2.185 172.269 174.600 -0.244 0.000 1.148 133 S CA -0.755 57.203 58.200 -0.403 0.000 0.868 133 S CB 1.810 64.829 63.200 -0.301 0.000 1.115 133 S HN 1.396 nan 8.310 nan 0.000 0.461 134 L N 1.969 123.052 121.223 -0.234 0.000 2.462 134 L HA 0.606 4.946 4.340 0.001 0.000 0.255 134 L C -3.001 173.812 176.870 -0.095 0.000 1.076 134 L CA -1.507 53.268 54.840 -0.109 0.000 0.920 134 L CB 1.079 43.083 42.059 -0.093 0.000 1.214 134 L HN 0.473 nan 8.230 nan 0.000 0.472 135 P HA 0.411 nan 4.420 nan 0.000 0.278 135 P C -0.914 176.387 177.300 0.002 0.000 1.238 135 P CA 0.025 63.106 63.100 -0.032 0.000 0.794 135 P CB 1.063 32.749 31.700 -0.023 0.000 0.955 136 I N 2.078 122.658 120.570 0.017 0.000 2.466 136 I HA 0.252 4.422 4.170 0.001 0.000 0.289 136 I C 1.018 177.170 176.117 0.058 0.000 1.026 136 I CA -0.299 61.026 61.300 0.042 0.000 1.078 136 I CB 2.328 40.359 38.000 0.051 0.000 1.249 136 I HN 0.354 nan 8.210 nan 0.000 0.429 137 E N 2.992 123.223 120.200 0.052 0.000 2.251 137 E HA 0.088 4.439 4.350 0.001 0.000 0.194 137 E C -0.063 176.571 176.600 0.056 0.000 0.964 137 E CA 0.352 56.783 56.400 0.053 0.000 0.868 137 E CB 0.481 30.204 29.700 0.039 0.000 0.828 137 E HN 0.487 nan 8.360 nan 0.000 0.481 138 N N -0.499 118.229 118.700 0.046 0.000 2.425 138 N HA 0.407 5.148 4.740 0.001 0.000 0.289 138 N C -0.854 174.670 175.510 0.024 0.000 1.074 138 N CA 0.527 53.595 53.050 0.031 0.000 0.905 138 N CB 1.933 40.434 38.487 0.022 0.000 1.586 138 N HN 0.178 nan 8.380 nan 0.000 0.490 139 G N 0.770 109.571 108.800 0.002 0.000 2.384 139 G HA2 0.108 4.068 3.960 0.001 0.000 0.668 139 G HA3 0.108 4.068 3.960 0.001 0.000 0.668 139 G C -2.028 172.873 174.900 0.002 0.000 1.280 139 G CA -0.693 44.408 45.100 0.001 0.000 0.992 139 G HN 0.576 nan 8.290 nan 0.000 0.512 140 L N -0.671 120.564 121.223 0.020 0.000 2.424 140 L HA 0.629 4.969 4.340 0.001 0.000 0.258 140 L C 0.102 177.015 176.870 0.072 0.000 0.995 140 L CA -1.047 53.822 54.840 0.048 0.000 0.821 140 L CB 2.361 44.438 42.059 0.030 0.000 1.383 140 L HN 0.593 nan 8.230 nan 0.000 0.410 141 I N 2.180 122.795 120.570 0.076 0.000 2.396 141 I HA 0.087 4.258 4.170 0.001 0.000 0.289 141 I C 0.810 176.996 176.117 0.114 0.000 1.056 141 I CA -0.155 61.168 61.300 0.039 0.000 1.365 141 I CB 1.291 39.233 38.000 -0.097 0.000 1.407 141 I HN 0.443 nan 8.210 nan 0.000 0.509 142 V N 2.536 122.540 119.914 0.150 0.000 3.380 142 V HA 0.652 4.772 4.120 0.001 0.000 0.307 142 V C 0.405 176.665 176.094 0.278 0.000 1.434 142 V CA -0.024 62.406 62.300 0.215 0.000 1.075 142 V CB 0.000 31.905 31.823 0.137 0.000 0.954 142 V HN 0.823 nan 8.190 nan 0.000 0.444 143 G N -0.352 108.624 108.800 0.293 0.000 2.556 143 G HA2 0.573 4.533 3.960 0.001 0.000 0.294 143 G HA3 0.573 4.533 3.960 0.001 0.000 0.294 143 G C -1.805 173.363 174.900 0.446 0.000 1.516 143 G CA -0.580 44.794 45.100 0.457 0.000 0.824 143 G HN 0.055 nan 8.290 nan 0.000 0.535 144 F N 0.597 121.079 119.950 0.887 0.000 2.538 144 F HA 0.800 5.328 4.527 0.001 0.000 0.325 144 F C 0.597 176.760 175.800 0.606 0.000 1.066 144 F CA -0.559 57.900 58.000 0.765 0.000 0.946 144 F CB 2.868 42.475 39.000 1.011 0.000 1.199 144 F HN 0.677 nan 8.300 nan 0.000 0.473 145 K N 0.527 121.080 120.400 0.256 0.000 2.522 145 K HA 0.966 5.287 4.320 0.001 0.000 0.275 145 K C -0.854 175.069 176.600 -1.128 0.000 1.006 145 K CA -1.071 54.998 56.287 -0.364 0.000 0.890 145 K CB 2.496 34.870 32.500 -0.210 0.000 1.475 145 K HN 0.851 nan 8.250 nan 0.000 0.441 146 G N 0.280 108.058 108.800 -1.704 0.000 2.399 146 G HA2 0.342 4.302 3.960 0.001 0.000 0.256 146 G HA3 0.342 4.302 3.960 0.001 0.000 0.256 146 G C -1.785 172.344 174.900 -1.285 0.000 1.236 146 G CA -1.067 43.216 45.100 -1.363 0.000 0.914 146 G HN 0.526 nan 8.290 nan 0.000 0.482 147 R N -0.620 119.481 120.500 -0.665 0.000 2.604 147 R HA 0.739 5.080 4.340 0.001 0.000 0.281 147 R C -1.424 174.983 176.300 0.179 0.000 1.020 147 R CA -0.668 55.305 56.100 -0.212 0.000 0.899 147 R CB 2.304 32.524 30.300 -0.133 0.000 1.205 147 R HN 0.511 nan 8.270 nan 0.000 0.450 148 S N -0.133 115.780 115.700 0.355 0.000 2.546 148 S HA 0.732 5.202 4.470 0.001 0.000 0.274 148 S C -0.331 174.374 174.600 0.175 0.000 1.121 148 S CA -0.604 57.789 58.200 0.322 0.000 0.887 148 S CB 2.219 65.665 63.200 0.410 0.000 1.094 148 S HN 0.824 nan 8.310 nan 0.000 0.474 149 G N 0.541 109.412 108.800 0.119 0.000 2.890 149 G HA2 0.428 4.388 3.960 0.001 0.000 0.199 149 G HA3 0.428 4.388 3.960 0.001 0.000 0.199 149 G C 0.074 174.940 174.900 -0.057 0.000 1.729 149 G CA -0.262 44.843 45.100 0.008 0.000 0.767 149 G HN 0.543 nan 8.290 nan 0.000 0.804 150 F N 0.772 120.747 119.950 0.041 0.000 2.367 150 F HA 0.283 4.810 4.527 0.001 0.000 0.298 150 F C 1.272 177.070 175.800 -0.002 0.000 1.094 150 F CA 1.007 59.005 58.000 -0.004 0.000 1.409 150 F CB 0.563 39.546 39.000 -0.027 0.000 1.064 150 F HN 0.201 nan 8.300 nan 0.000 0.528 151 V N -3.648 116.409 119.914 0.239 0.000 3.105 151 V HA 0.540 4.660 4.120 0.001 0.000 0.311 151 V C -0.470 175.767 176.094 0.237 0.000 1.287 151 V CA -1.306 61.133 62.300 0.232 0.000 1.066 151 V CB 1.539 33.525 31.823 0.272 0.000 1.105 151 V HN -0.384 nan 8.190 nan 0.000 0.462 152 V N 1.697 121.769 119.914 0.263 0.000 2.405 152 V HA 0.199 4.319 4.120 0.001 0.000 0.264 152 V C 0.662 176.862 176.094 0.177 0.000 1.048 152 V CA 0.600 63.050 62.300 0.251 0.000 0.966 152 V CB -0.163 31.810 31.823 0.249 0.000 1.015 152 V HN 1.035 nan 8.190 nan 0.000 0.477 153 D N 3.240 123.723 120.400 0.139 0.000 2.162 153 D HA 0.278 4.918 4.640 0.001 0.000 0.203 153 D C 0.769 177.074 176.300 0.007 0.000 0.967 153 D CA 1.417 55.462 54.000 0.075 0.000 0.840 153 D CB 0.254 41.087 40.800 0.055 0.000 0.972 153 D HN 0.719 nan 8.370 nan 0.000 0.482 154 A N -0.426 122.364 122.820 -0.050 0.000 2.609 154 A HA 0.717 5.038 4.320 0.001 0.000 0.291 154 A C -1.721 175.727 177.584 -0.226 0.000 1.096 154 A CA -0.567 51.382 52.037 -0.146 0.000 0.684 154 A CB 1.309 20.191 19.000 -0.196 0.000 1.282 154 A HN 0.090 nan 8.150 nan 0.000 0.412 155 I N -0.383 120.028 120.570 -0.267 0.000 2.841 155 I HA 0.718 4.888 4.170 0.001 0.000 0.298 155 I C -0.143 175.720 176.117 -0.423 0.000 1.304 155 I CA -0.228 60.865 61.300 -0.346 0.000 1.019 155 I CB 2.350 40.217 38.000 -0.222 0.000 1.282 155 I HN 1.137 nan 8.210 nan 0.000 0.432 156 G N 4.361 112.798 108.800 -0.605 0.000 2.708 156 G HA2 0.737 4.698 3.960 0.001 0.000 0.289 156 G HA3 0.737 4.698 3.960 0.001 0.000 0.289 156 G C -2.045 172.368 174.900 -0.812 0.000 1.416 156 G CA -0.549 44.136 45.100 -0.692 0.000 0.829 156 G HN 0.422 nan 8.290 nan 0.000 0.480 157 F N -1.247 118.737 119.950 0.056 0.000 2.599 157 F HA 0.524 5.052 4.527 0.001 0.000 0.311 157 F C -0.292 175.422 175.800 -0.145 0.000 1.076 157 F CA -0.964 57.021 58.000 -0.025 0.000 0.937 157 F CB 2.328 41.355 39.000 0.044 0.000 1.282 157 F HN 0.359 nan 8.300 nan 0.000 0.460 158 H N 1.961 121.142 119.070 0.186 0.000 2.467 158 H HA 0.683 5.240 4.556 0.001 0.000 0.326 158 H C -0.781 174.606 175.328 0.098 0.000 1.094 158 H CA -0.431 55.679 56.048 0.104 0.000 1.253 158 H CB 1.230 31.030 29.762 0.064 0.000 1.439 158 H HN 0.363 nan 8.280 nan 0.000 0.479 159 L N 1.809 123.143 121.223 0.186 0.000 2.333 159 L HA 0.652 4.992 4.340 0.001 0.000 0.269 159 L C -0.070 176.855 176.870 0.093 0.000 1.010 159 L CA -0.718 54.197 54.840 0.125 0.000 0.818 159 L CB 2.015 44.139 42.059 0.107 0.000 1.306 159 L HN 0.542 nan 8.230 nan 0.000 0.430 160 S N 0.846 116.586 115.700 0.067 0.000 2.565 160 S HA 0.631 5.102 4.470 0.001 0.000 0.269 160 S C -0.945 173.669 174.600 0.024 0.000 1.153 160 S CA -0.640 57.585 58.200 0.042 0.000 0.835 160 S CB 1.269 64.490 63.200 0.036 0.000 1.122 160 S HN 0.493 nan 8.310 nan 0.000 0.462 161 L N 0.000 121.230 121.223 0.011 0.000 2.949 161 L HA 0.000 4.340 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