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_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 1.410 121.205 119.800 -0.009 0.000 2.304 9 Q HA 0.595 4.936 4.340 0.001 0.000 0.260 9 Q C 1.024 177.018 176.000 -0.010 0.000 0.965 9 Q CA 0.723 56.520 55.803 -0.010 0.000 0.898 9 Q CB 1.046 29.777 28.738 -0.011 0.000 1.196 9 Q HN 1.004 nan 8.270 nan 0.000 0.402 10 T N -0.935 113.613 114.554 -0.011 0.000 3.058 10 T HA 0.274 4.625 4.350 0.001 0.000 0.278 10 T C 0.206 174.899 174.700 -0.011 0.000 0.974 10 T CA 0.113 62.207 62.100 -0.010 0.000 0.893 10 T CB 0.383 69.245 68.868 -0.010 0.000 1.138 10 T HN 0.462 nan 8.240 nan 0.000 0.529 11 T N -0.541 114.005 114.554 -0.013 0.000 2.900 11 T HA 0.596 4.947 4.350 0.001 0.000 0.303 11 T C 0.778 175.468 174.700 -0.018 0.000 1.142 11 T CA 0.080 62.171 62.100 -0.015 0.000 1.007 11 T CB 1.491 70.349 68.868 -0.016 0.000 1.156 11 T HN 0.092 nan 8.240 nan 0.000 0.490 12 G N 1.353 110.142 108.800 -0.019 0.000 3.042 12 G HA2 0.230 4.190 3.960 0.001 0.000 0.212 12 G HA3 0.230 4.190 3.960 0.001 0.000 0.212 12 G C 0.332 175.214 174.900 -0.030 0.000 1.166 12 G CA 0.049 45.135 45.100 -0.023 0.000 0.767 12 G HN 0.688 nan 8.290 nan 0.000 0.546 13 T N 1.596 116.131 114.554 -0.032 0.000 2.744 13 T HA 0.459 4.809 4.350 0.001 0.000 0.291 13 T C 0.675 175.347 174.700 -0.045 0.000 0.957 13 T CA -0.390 61.684 62.100 -0.043 0.000 1.002 13 T CB 1.458 70.301 68.868 -0.042 0.000 0.919 13 T HN 0.293 nan 8.240 nan 0.000 0.468 14 S N 3.679 119.344 115.700 -0.057 0.000 2.617 14 S HA 0.466 4.936 4.470 0.001 0.000 0.259 14 S C -0.180 174.384 174.600 -0.059 0.000 1.301 14 S CA -0.756 57.411 58.200 -0.055 0.000 0.984 14 S CB 0.610 63.772 63.200 -0.063 0.000 0.954 14 S HN 0.846 nan 8.310 nan 0.000 0.572 15 Q N -0.993 118.779 119.800 -0.046 0.000 2.615 15 Q HA 0.726 5.067 4.340 0.001 0.000 0.298 15 Q C -1.393 174.595 176.000 -0.020 0.000 1.023 15 Q CA -1.125 54.657 55.803 -0.035 0.000 0.768 15 Q CB 1.699 30.429 28.738 -0.013 0.000 1.500 15 Q HN 0.835 nan 8.270 nan 0.000 0.441 16 T N -2.100 112.463 114.554 0.016 0.000 2.864 16 T HA 0.604 4.954 4.350 0.001 0.000 0.299 16 T C -0.089 174.662 174.700 0.085 0.000 1.166 16 T CA -0.834 61.294 62.100 0.048 0.000 1.007 16 T CB 0.880 69.786 68.868 0.063 0.000 1.219 16 T HN 0.572 nan 8.240 nan 0.000 0.506 17 I N 1.409 122.022 120.570 0.073 0.000 2.754 17 I HA 0.234 4.404 4.170 0.001 0.000 0.285 17 I C 0.447 176.607 176.117 0.072 0.000 1.166 17 I CA 0.176 61.511 61.300 0.059 0.000 1.417 17 I CB 0.468 38.499 38.000 0.052 0.000 1.382 17 I HN 0.665 nan 8.210 nan 0.000 0.588 18 E N 5.194 125.402 120.200 0.013 0.000 2.263 18 E HA 0.495 4.845 4.350 0.001 0.000 0.268 18 E C -1.302 175.248 176.600 -0.083 0.000 0.884 18 E CA -0.700 55.656 56.400 -0.073 0.000 0.766 18 E CB 2.549 32.157 29.700 -0.154 0.000 1.196 18 E HN 0.395 nan 8.360 nan 0.000 0.416 19 V N -0.499 119.381 119.914 -0.055 0.000 2.864 19 V HA 1.007 5.127 4.120 0.001 0.000 0.314 19 V C 0.400 176.305 176.094 -0.316 0.000 1.073 19 V CA 0.173 62.420 62.300 -0.089 0.000 0.956 19 V CB 1.156 33.076 31.823 0.162 0.000 1.023 19 V HN 0.951 nan 8.190 nan 0.000 0.435 20 G N 1.506 109.846 108.800 -0.768 0.000 2.466 20 G HA2 -0.019 3.942 3.960 0.001 0.000 0.316 20 G HA3 -0.019 3.942 3.960 0.001 0.000 0.316 20 G C -1.031 173.424 174.900 -0.741 0.000 1.270 20 G CA -0.480 43.901 45.100 -1.197 0.000 0.982 20 G HN 1.103 nan 8.290 nan 0.000 0.506 21 L N -0.408 120.444 121.223 -0.619 0.000 2.439 21 L HA 0.589 4.930 4.340 0.001 0.000 0.259 21 L C 0.261 176.707 176.870 -0.707 0.000 1.129 21 L CA -0.708 53.772 54.840 -0.601 0.000 0.803 21 L CB 0.916 42.730 42.059 -0.408 0.000 1.161 21 L HN 0.556 nan 8.230 nan 0.000 0.462 22 W N 0.885 121.901 121.300 -0.473 0.000 2.587 22 W HA 0.586 5.246 4.660 0.000 0.000 0.324 22 W C 0.369 176.603 176.519 -0.474 0.000 1.040 22 W CA -0.184 56.822 57.345 -0.565 0.000 1.222 22 W CB 1.704 30.495 29.460 -1.115 0.000 1.381 22 W HN 0.717 nan 8.180 nan 0.000 0.483 23 G N 0.934 109.657 108.800 -0.128 0.000 2.298 23 G HA2 0.241 4.202 3.960 0.001 0.000 0.309 23 G HA3 0.241 4.202 3.960 0.001 0.000 0.309 23 G C -0.677 174.184 174.900 -0.065 0.000 1.279 23 G CA -0.482 44.569 45.100 -0.081 0.000 1.042 23 G HN 0.726 nan 8.290 nan 0.000 0.480 24 G N -0.896 107.883 108.800 -0.035 0.000 2.552 24 G HA2 0.754 4.714 3.960 0.001 0.000 0.318 24 G HA3 0.754 4.714 3.960 0.001 0.000 0.318 24 G C -1.120 173.754 174.900 -0.043 0.000 1.240 24 G CA -0.245 44.839 45.100 -0.027 0.000 1.002 24 G HN 0.660 nan 8.290 nan 0.000 0.493 25 P HA 0.150 nan 4.420 nan 0.000 0.255 25 P C 0.990 178.283 177.300 -0.012 0.000 1.248 25 P CA 0.137 63.216 63.100 -0.035 0.000 0.807 25 P CB 0.516 32.197 31.700 -0.032 0.000 1.150 26 G N 0.021 108.826 108.800 0.010 0.000 2.653 26 G HA2 0.437 4.398 3.960 0.001 0.000 0.265 26 G HA3 0.437 4.398 3.960 0.001 0.000 0.265 26 G C 0.418 175.342 174.900 0.041 0.000 1.237 26 G CA 0.338 45.458 45.100 0.034 0.000 0.946 26 G HN 0.432 nan 8.290 nan 0.000 0.522 27 G N -0.413 108.424 108.800 0.062 0.000 2.698 27 G HA2 -0.193 3.767 3.960 0.001 0.000 0.233 27 G HA3 -0.193 3.767 3.960 0.001 0.000 0.233 27 G C -0.361 174.577 174.900 0.064 0.000 1.352 27 G CA -0.045 45.100 45.100 0.075 0.000 0.879 27 G HN 0.935 nan 8.290 nan 0.000 0.567 28 N N 0.586 119.345 118.700 0.098 0.000 2.342 28 N HA 0.614 5.354 4.740 0.001 0.000 0.293 28 N C 0.465 176.056 175.510 0.136 0.000 1.026 28 N CA 0.255 53.366 53.050 0.102 0.000 0.857 28 N CB 1.841 40.396 38.487 0.113 0.000 1.256 28 N HN 1.177 nan 8.380 nan 0.000 0.484 29 A N 2.448 125.303 122.820 0.059 0.000 2.483 29 A HA 0.413 4.734 4.320 0.001 0.000 0.238 29 A C -0.287 177.383 177.584 0.143 0.000 1.070 29 A CA -0.170 51.859 52.037 -0.014 0.000 0.770 29 A CB 0.202 19.173 19.000 -0.048 0.000 1.008 29 A HN 0.745 nan 8.150 nan 0.000 0.497 30 W N 0.546 121.853 121.300 0.012 0.000 3.118 30 W HA 0.674 5.335 4.660 0.000 0.000 0.328 30 W C -1.943 174.616 176.519 0.066 0.000 1.239 30 W CA -0.796 56.581 57.345 0.055 0.000 1.176 30 W CB 1.518 31.001 29.460 0.038 0.000 1.433 30 W HN 0.584 nan 8.180 nan 0.000 0.562 31 D N 1.360 122.080 120.400 0.533 0.000 2.613 31 D HA 0.111 4.751 4.640 0.001 0.000 0.230 31 D C 0.016 176.649 176.300 0.555 0.000 1.365 31 D CA -0.267 54.001 54.000 0.447 0.000 0.976 31 D CB 1.509 42.455 40.800 0.243 0.000 1.415 31 D HN 0.245 nan 8.370 nan 0.000 0.589 32 D N 2.159 122.996 120.400 0.729 0.000 2.264 32 D HA 0.183 4.823 4.640 0.001 0.000 0.208 32 D C 1.373 177.880 176.300 0.345 0.000 0.966 32 D CA 1.558 55.941 54.000 0.637 0.000 0.864 32 D CB 0.049 41.366 40.800 0.862 0.000 0.933 32 D HN 0.776 nan 8.370 nan 0.000 0.499 33 G N -0.110 108.793 108.800 0.172 0.000 2.587 33 G HA2 -0.088 3.872 3.960 0.001 0.000 0.212 33 G HA3 -0.088 3.872 3.960 0.001 0.000 0.212 33 G C -0.347 174.197 174.900 -0.592 0.000 1.327 33 G CA -0.160 44.757 45.100 -0.306 0.000 0.898 33 G HN 0.502 nan 8.290 nan 0.000 0.551 34 S N -0.898 114.289 115.700 -0.856 0.000 2.568 34 S HA 0.940 5.410 4.470 0.001 0.000 0.302 34 S C -0.600 173.388 174.600 -1.021 0.000 1.082 34 S CA -0.381 57.401 58.200 -0.696 0.000 1.009 34 S CB 2.390 65.307 63.200 -0.472 0.000 1.069 34 S HN 1.139 nan 8.310 nan 0.000 0.500 35 Y N -0.548 119.580 120.300 -0.286 0.000 3.265 35 Y HA 0.531 5.081 4.550 0.000 0.000 0.285 35 Y C 1.733 177.587 175.900 -0.076 0.000 1.889 35 Y CA -0.405 57.561 58.100 -0.225 0.000 1.021 35 Y CB 0.288 38.584 38.460 -0.273 0.000 1.513 35 Y HN 0.739 nan 8.280 nan 0.000 0.543 36 T N -2.203 112.461 114.554 0.183 0.000 3.044 36 T HA 0.649 4.999 4.350 0.001 0.000 0.260 36 T C 0.330 175.160 174.700 0.216 0.000 1.019 36 T CA 0.325 62.516 62.100 0.152 0.000 0.921 36 T CB -0.071 68.879 68.868 0.137 0.000 1.053 36 T HN 1.066 nan 8.240 nan 0.000 0.533 37 G N 0.613 109.551 108.800 0.231 0.000 2.315 37 G HA2 0.475 4.435 3.960 0.001 0.000 0.294 37 G HA3 0.475 4.435 3.960 0.001 0.000 0.294 37 G C -2.224 172.774 174.900 0.163 0.000 1.300 37 G CA -1.063 44.184 45.100 0.246 0.000 0.843 37 G HN 0.320 nan 8.290 nan 0.000 0.527 38 I N 0.306 120.946 120.570 0.116 0.000 2.436 38 I HA 0.467 4.638 4.170 0.001 0.000 0.289 38 I C 0.970 177.013 176.117 -0.124 0.000 1.010 38 I CA -0.756 60.561 61.300 0.029 0.000 1.098 38 I CB 2.468 40.580 38.000 0.186 0.000 1.266 38 I HN 0.612 nan 8.210 nan 0.000 0.434 39 R N 2.546 122.892 120.500 -0.257 0.000 2.142 39 R HA 0.271 4.611 4.340 0.001 0.000 0.204 39 R C 0.167 176.373 176.300 -0.157 0.000 1.059 39 R CA 0.365 56.335 56.100 -0.216 0.000 1.055 39 R CB 0.704 30.836 30.300 -0.279 0.000 0.976 39 R HN 0.579 nan 8.270 nan 0.000 0.483 40 E N 0.227 120.284 120.200 -0.239 0.000 2.366 40 E HA 0.391 4.741 4.350 0.001 0.000 0.278 40 E C -1.561 174.808 176.600 -0.386 0.000 0.923 40 E CA -0.504 55.732 56.400 -0.274 0.000 0.761 40 E CB 1.973 31.532 29.700 -0.236 0.000 1.231 40 E HN -0.036 nan 8.360 nan 0.000 0.443 41 I N 3.077 123.380 120.570 -0.444 0.000 2.418 41 I HA 0.365 4.536 4.170 0.001 0.000 0.287 41 I C -1.044 174.748 176.117 -0.541 0.000 1.008 41 I CA -0.825 60.114 61.300 -0.601 0.000 1.104 41 I CB 1.818 39.385 38.000 -0.722 0.000 1.264 41 I HN 0.389 nan 8.210 nan 0.000 0.438 42 N N 7.214 125.576 118.700 -0.562 0.000 2.392 42 N HA 0.775 5.516 4.740 0.001 0.000 0.283 42 N C -1.330 173.960 175.510 -0.367 0.000 1.003 42 N CA -0.548 52.263 53.050 -0.400 0.000 0.892 42 N CB 1.859 40.154 38.487 -0.321 0.000 1.193 42 N HN 0.407 nan 8.380 nan 0.000 0.487 43 L N -1.103 119.990 121.223 -0.218 0.000 2.600 43 L HA 0.918 5.259 4.340 0.001 0.000 0.257 43 L C -0.604 176.287 176.870 0.036 0.000 1.048 43 L CA -0.980 53.837 54.840 -0.038 0.000 0.869 43 L CB 1.546 43.643 42.059 0.064 0.000 1.482 43 L HN 0.461 nan 8.230 nan 0.000 0.408 44 S N -0.757 115.053 115.700 0.183 0.000 2.570 44 S HA 0.939 5.409 4.470 0.001 0.000 0.286 44 S C -1.145 173.691 174.600 0.393 0.000 1.099 44 S CA -0.368 57.988 58.200 0.260 0.000 0.913 44 S CB 1.495 64.861 63.200 0.276 0.000 1.085 44 S HN 1.442 nan 8.310 nan 0.000 0.480 45 H N -0.474 118.641 119.070 0.075 0.000 3.046 45 H HA 0.747 5.303 4.556 0.001 0.000 0.361 45 H C -0.208 174.635 175.328 -0.807 0.000 1.235 45 H CA -0.586 55.299 56.048 -0.272 0.000 1.146 45 H CB 1.170 30.908 29.762 -0.040 0.000 1.859 45 H HN 0.957 nan 8.280 nan 0.000 0.548 46 G N 1.361 109.313 108.800 -1.413 0.000 3.409 46 G HA2 0.040 4.000 3.960 0.001 0.000 0.168 46 G HA3 0.040 4.000 3.960 0.001 0.000 0.168 46 G C -0.337 174.248 174.900 -0.525 0.000 1.403 46 G CA 0.188 44.621 45.100 -1.110 0.000 1.195 46 G HN 0.567 nan 8.290 nan 0.000 0.751 47 D N 1.144 121.328 120.400 -0.360 0.000 2.328 47 D HA 0.578 5.219 4.640 0.001 0.000 0.226 47 D C 0.723 177.029 176.300 0.011 0.000 1.066 47 D CA 0.713 54.673 54.000 -0.067 0.000 0.861 47 D CB 0.784 41.612 40.800 0.047 0.000 0.912 47 D HN 0.665 nan 8.370 nan 0.000 0.521 48 A N -0.351 122.450 122.820 -0.033 0.000 2.467 48 A HA 0.508 4.828 4.320 0.001 0.000 0.301 48 A C -1.681 176.019 177.584 0.193 0.000 1.126 48 A CA -0.858 51.269 52.037 0.151 0.000 0.632 48 A CB 0.553 19.722 19.000 0.283 0.000 1.331 48 A HN 0.008 nan 8.150 nan 0.000 0.482 49 I N 1.795 122.553 120.570 0.312 0.000 2.315 49 I HA 0.409 4.579 4.170 0.001 0.000 0.291 49 I C 1.240 177.652 176.117 0.490 0.000 1.006 49 I CA 0.638 62.162 61.300 0.375 0.000 1.265 49 I CB 0.306 38.500 38.000 0.323 0.000 1.387 49 I HN 0.890 nan 8.210 nan 0.000 0.475 50 G N 5.458 114.631 108.800 0.623 0.000 2.695 50 G HA2 0.313 4.273 3.960 0.001 0.000 0.219 50 G HA3 0.313 4.273 3.960 0.001 0.000 0.219 50 G C 0.439 175.518 174.900 0.299 0.000 1.295 50 G CA 0.364 45.733 45.100 0.448 0.000 0.882 50 G HN 0.645 nan 8.290 nan 0.000 0.570 51 A N -0.719 122.257 122.820 0.261 0.000 2.316 51 A HA 0.683 5.003 4.320 0.001 0.000 0.284 51 A C -1.533 176.205 177.584 0.257 0.000 1.115 51 A CA -0.351 51.795 52.037 0.181 0.000 0.812 51 A CB 0.684 19.730 19.000 0.076 0.000 1.064 51 A HN 0.632 nan 8.150 nan 0.000 0.489 52 F N 1.234 121.202 119.950 0.031 0.000 2.787 52 F HA 0.531 5.059 4.527 0.000 0.000 0.340 52 F C -0.504 175.250 175.800 -0.077 0.000 1.232 52 F CA 0.080 58.080 58.000 -0.001 0.000 1.051 52 F CB 1.576 40.640 39.000 0.107 0.000 1.330 52 F HN 0.487 nan 8.300 nan 0.000 0.522 53 S N 3.690 118.968 115.700 -0.704 0.000 2.564 53 S HA 0.885 5.356 4.470 0.001 0.000 0.274 53 S C -1.462 172.686 174.600 -0.753 0.000 1.124 53 S CA -0.750 57.105 58.200 -0.574 0.000 0.869 53 S CB 2.370 65.335 63.200 -0.392 0.000 1.105 53 S HN 0.412 nan 8.310 nan 0.000 0.472 54 V N 2.647 122.206 119.914 -0.592 0.000 2.876 54 V HA 0.564 4.685 4.120 0.001 0.000 0.312 54 V C -1.162 174.578 176.094 -0.589 0.000 1.085 54 V CA -0.785 61.097 62.300 -0.697 0.000 0.945 54 V CB 1.949 33.225 31.823 -0.911 0.000 1.017 54 V HN 0.735 nan 8.190 nan 0.000 0.428 55 I N 3.647 123.899 120.570 -0.530 0.000 2.359 55 I HA 0.420 4.590 4.170 0.001 0.000 0.284 55 I C -0.387 175.495 176.117 -0.392 0.000 1.018 55 I CA -0.570 60.516 61.300 -0.357 0.000 1.173 55 I CB 0.604 38.447 38.000 -0.262 0.000 1.326 55 I HN 0.549 nan 8.210 nan 0.000 0.462 56 Y N 3.405 123.575 120.300 -0.216 0.000 2.334 56 Y HA 0.269 4.819 4.550 0.000 0.000 0.325 56 Y C 0.705 176.466 175.900 -0.231 0.000 1.308 56 Y CA -0.368 57.579 58.100 -0.254 0.000 1.389 56 Y CB 0.840 38.963 38.460 -0.561 0.000 1.328 56 Y HN 0.479 nan 8.280 nan 0.000 0.532 57 D N 0.651 121.004 120.400 -0.078 0.000 2.163 57 D HA 0.398 5.038 4.640 0.001 0.000 0.248 57 D C -1.737 174.597 176.300 0.058 0.000 1.035 57 D CA -0.448 53.435 54.000 -0.195 0.000 0.872 57 D CB 1.110 41.531 40.800 -0.631 0.000 1.183 57 D HN 0.329 nan 8.370 nan 0.000 0.445 58 L N 3.718 125.002 121.223 0.102 0.000 2.454 58 L HA 0.438 4.779 4.340 0.001 0.000 0.258 58 L C -0.789 176.146 176.870 0.109 0.000 1.025 58 L CA -0.278 54.640 54.840 0.130 0.000 0.901 58 L CB -0.130 42.020 42.059 0.152 0.000 1.210 58 L HN 0.707 nan 8.230 nan 0.000 0.457 59 N N 3.715 122.481 118.700 0.109 0.000 2.740 59 N HA -0.178 4.562 4.740 0.001 0.000 0.248 59 N C 0.928 176.512 175.510 0.123 0.000 1.062 59 N CA 0.890 54.003 53.050 0.105 0.000 0.704 59 N CB -1.068 37.460 38.487 0.069 0.000 0.968 59 N HN 1.175 nan 8.380 nan 0.000 0.547 60 G N -1.441 107.463 108.800 0.172 0.000 2.175 60 G HA2 -0.318 3.643 3.960 0.001 0.000 0.244 60 G HA3 -0.318 3.643 3.960 0.001 0.000 0.244 60 G C -0.199 174.788 174.900 0.144 0.000 0.982 60 G CA 0.474 45.688 45.100 0.189 0.000 0.641 60 G HN 0.497 nan 8.290 nan 0.000 0.527 61 Q N 0.618 120.484 119.800 0.109 0.000 2.394 61 Q HA 0.520 4.861 4.340 0.001 0.000 0.273 61 Q C -2.724 173.316 176.000 0.066 0.000 1.089 61 Q CA -2.198 53.656 55.803 0.084 0.000 0.812 61 Q CB 3.161 31.952 28.738 0.089 0.000 1.353 61 Q HN 0.210 nan 8.270 nan 0.000 0.438 62 P HA 0.106 nan 4.420 nan 0.000 0.275 62 P C -1.280 176.071 177.300 0.084 0.000 1.228 62 P CA 0.046 63.149 63.100 0.005 0.000 0.786 62 P CB 0.517 32.190 31.700 -0.045 0.000 0.927 63 F N 1.248 121.161 119.950 -0.062 0.000 2.536 63 F HA 0.278 4.806 4.527 0.001 0.000 0.322 63 F C -0.357 175.401 175.800 -0.069 0.000 1.144 63 F CA -0.327 57.653 58.000 -0.032 0.000 0.924 63 F CB 1.465 40.476 39.000 0.018 0.000 1.181 63 F HN 0.065 nan 8.300 nan 0.000 0.438 64 T N 5.213 119.463 114.554 -0.507 0.000 2.752 64 T HA 0.392 4.743 4.350 0.001 0.000 0.295 64 T C 0.652 175.234 174.700 -0.197 0.000 0.923 64 T CA -0.005 61.898 62.100 -0.327 0.000 1.112 64 T CB 0.571 69.238 68.868 -0.334 0.000 0.884 64 T HN 0.822 nan 8.240 nan 0.000 0.525 65 G N 4.609 113.430 108.800 0.034 0.000 2.572 65 G HA2 0.462 4.422 3.960 0.001 0.000 0.261 65 G HA3 0.462 4.422 3.960 0.001 0.000 0.261 65 G C -2.289 172.637 174.900 0.043 0.000 1.197 65 G CA -1.298 43.953 45.100 0.252 0.000 0.870 65 G HN 0.431 nan 8.290 nan 0.000 0.548 66 P HA 0.134 nan 4.420 nan 0.000 0.269 66 P C 0.425 177.397 177.300 -0.547 0.000 1.209 66 P CA -0.005 63.009 63.100 -0.143 0.000 0.776 66 P CB 0.559 32.259 31.700 -0.001 0.000 0.876 67 T N -0.826 113.390 114.554 -0.563 0.000 2.913 67 T HA 0.289 4.639 4.350 0.001 0.000 0.287 67 T C 0.091 174.197 174.700 -0.990 0.000 1.008 67 T CA -0.465 61.246 62.100 -0.649 0.000 1.067 67 T CB 0.333 68.995 68.868 -0.344 0.000 0.996 67 T HN 0.435 nan 8.240 nan 0.000 0.513 68 H N 1.958 120.846 119.070 -0.302 0.000 2.514 68 H HA 0.250 4.806 4.556 0.001 0.000 0.226 68 H C -2.170 173.071 175.328 -0.144 0.000 1.421 68 H CA -1.695 54.157 56.048 -0.327 0.000 1.394 68 H CB 0.939 30.314 29.762 -0.645 0.000 1.701 68 H HN 0.568 nan 8.280 nan 0.000 0.515 69 P HA -0.068 nan 4.420 nan 0.000 0.223 69 P C 1.151 178.454 177.300 0.006 0.000 1.151 69 P CA 1.501 64.579 63.100 -0.036 0.000 0.787 69 P CB 0.928 32.584 31.700 -0.074 0.000 0.788 70 G N 1.204 110.011 108.800 0.012 0.000 2.564 70 G HA2 -0.304 3.656 3.960 0.001 0.000 0.273 70 G HA3 -0.304 3.656 3.960 0.001 0.000 0.273 70 G C -0.322 174.550 174.900 -0.047 0.000 1.242 70 G CA 0.229 45.336 45.100 0.013 0.000 0.951 70 G HN 0.586 nan 8.290 nan 0.000 0.564 71 N N 0.061 118.747 118.700 -0.024 0.000 2.884 71 N HA 0.305 5.046 4.740 0.001 0.000 0.211 71 N C -1.414 174.113 175.510 0.027 0.000 1.442 71 N CA -0.172 52.876 53.050 -0.003 0.000 0.757 71 N CB 0.417 38.870 38.487 -0.056 0.000 1.461 71 N HN 0.381 nan 8.380 nan 0.000 0.557 72 E N 1.719 121.821 120.200 -0.164 0.000 2.675 72 E HA 0.220 4.570 4.350 0.001 0.000 0.236 72 E C -1.985 174.474 176.600 -0.234 0.000 1.059 72 E CA -1.391 54.770 56.400 -0.398 0.000 0.775 72 E CB 1.903 30.850 29.700 -1.255 0.000 1.356 72 E HN 0.431 nan 8.360 nan 0.000 0.403 73 P HA -0.172 nan 4.420 nan 0.000 0.217 73 P C 1.387 178.695 177.300 0.013 0.000 1.148 73 P CA 1.226 64.308 63.100 -0.029 0.000 0.828 73 P CB 0.372 32.064 31.700 -0.014 0.000 0.783 74 S N -2.709 113.013 115.700 0.037 0.000 2.528 74 S HA 0.033 4.504 4.470 0.001 0.000 0.219 74 S C 0.668 175.422 174.600 0.257 0.000 0.985 74 S CA -0.232 58.042 58.200 0.124 0.000 0.914 74 S CB -0.870 62.408 63.200 0.130 0.000 0.776 74 S HN -0.177 nan 8.310 nan 0.000 0.526 75 F N 3.387 123.324 119.950 -0.023 0.000 2.506 75 F HA 0.371 4.898 4.527 0.001 0.000 0.351 75 F C 1.106 176.844 175.800 -0.103 0.000 1.136 75 F CA -1.427 56.536 58.000 -0.061 0.000 1.298 75 F CB 0.332 39.325 39.000 -0.013 0.000 1.145 75 F HN 0.048 nan 8.300 nan 0.000 0.593 76 K N 1.494 121.827 120.400 -0.112 0.000 2.270 76 K HA 0.311 4.632 4.320 0.001 0.000 0.276 76 K C -0.180 176.389 176.600 -0.052 0.000 1.023 76 K CA -0.279 55.916 56.287 -0.152 0.000 0.955 76 K CB 0.582 32.879 32.500 -0.338 0.000 0.975 76 K HN 0.527 nan 8.250 nan 0.000 0.471 77 T N 1.568 116.129 114.554 0.011 0.000 2.859 77 T HA 0.398 4.748 4.350 0.001 0.000 0.281 77 T C -0.451 174.257 174.700 0.014 0.000 1.005 77 T CA -0.722 61.394 62.100 0.026 0.000 1.025 77 T CB 1.380 70.250 68.868 0.004 0.000 0.977 77 T HN 0.171 nan 8.240 nan 0.000 0.458 78 V N 2.790 122.679 119.914 -0.042 0.000 2.789 78 V HA 0.587 4.708 4.120 0.001 0.000 0.311 78 V C -0.328 175.664 176.094 -0.170 0.000 1.073 78 V CA -0.959 61.274 62.300 -0.111 0.000 0.921 78 V CB 2.165 33.803 31.823 -0.308 0.000 1.009 78 V HN 0.796 nan 8.190 nan 0.000 0.426 79 K N 4.746 125.062 120.400 -0.141 0.000 2.572 79 K HA 0.568 4.889 4.320 0.001 0.000 0.244 79 K C -1.326 175.164 176.600 -0.183 0.000 0.965 79 K CA -0.503 55.678 56.287 -0.176 0.000 0.943 79 K CB 1.040 33.463 32.500 -0.129 0.000 1.154 79 K HN 0.676 nan 8.250 nan 0.000 0.447 80 I N 4.081 124.474 120.570 -0.295 0.000 2.291 80 I HA 0.103 4.273 4.170 0.001 0.000 0.292 80 I C -0.207 175.718 176.117 -0.320 0.000 1.064 80 I CA -0.300 60.772 61.300 -0.380 0.000 1.269 80 I CB 1.460 39.063 38.000 -0.662 0.000 1.418 80 I HN 0.485 nan 8.210 nan 0.000 0.485 81 T N 7.697 122.135 114.554 -0.194 0.000 2.832 81 T HA 0.432 4.782 4.350 0.001 0.000 0.313 81 T C 0.224 174.882 174.700 -0.070 0.000 1.035 81 T CA -0.475 61.552 62.100 -0.121 0.000 0.950 81 T CB 0.213 69.044 68.868 -0.061 0.000 0.984 81 T HN 0.283 nan 8.240 nan 0.000 0.486 82 L N 2.560 123.742 121.223 -0.067 0.000 2.417 82 L HA 0.277 4.618 4.340 0.001 0.000 0.268 82 L C 0.993 177.932 176.870 0.114 0.000 1.158 82 L CA -0.641 54.219 54.840 0.034 0.000 0.819 82 L CB 0.392 42.493 42.059 0.070 0.000 1.112 82 L HN 0.513 nan 8.230 nan 0.000 0.458 83 D N 2.103 122.581 120.400 0.130 0.000 2.608 83 D HA 0.043 4.683 4.640 0.001 0.000 0.224 83 D C -0.332 176.065 176.300 0.161 0.000 1.123 83 D CA -0.258 53.816 54.000 0.123 0.000 1.030 83 D CB -0.381 40.470 40.800 0.085 0.000 1.093 83 D HN 0.175 nan 8.370 nan 0.000 0.497 84 F N 2.822 122.812 119.950 0.066 0.000 2.471 84 F HA 0.278 4.805 4.527 0.001 0.000 0.353 84 F C -1.113 174.735 175.800 0.081 0.000 1.113 84 F CA -1.645 56.408 58.000 0.090 0.000 1.262 84 F CB 1.035 40.080 39.000 0.074 0.000 1.146 84 F HN 0.209 nan 8.300 nan 0.000 0.578 85 P HA 0.050 nan 4.420 nan 0.000 0.261 85 P C 0.224 177.380 177.300 -0.241 0.000 1.268 85 P CA 0.411 62.858 63.100 -1.089 0.000 0.833 85 P CB 0.235 31.204 31.700 -1.220 0.000 1.231 86 N N 0.861 119.518 118.700 -0.073 0.000 2.309 86 N HA -0.099 4.641 4.740 0.001 0.000 0.182 86 N C 0.779 176.377 175.510 0.146 0.000 1.018 86 N CA 0.863 53.953 53.050 0.066 0.000 0.876 86 N CB 0.057 38.562 38.487 0.029 0.000 0.972 86 N HN 0.497 nan 8.380 nan 0.000 0.434 87 E N -0.151 120.126 120.200 0.128 0.000 2.166 87 E HA 0.370 4.720 4.350 0.001 0.000 0.275 87 E C -1.239 175.484 176.600 0.204 0.000 0.941 87 E CA -0.609 55.817 56.400 0.043 0.000 0.784 87 E CB 0.725 30.465 29.700 0.068 0.000 1.115 87 E HN 0.029 nan 8.360 nan 0.000 0.399 88 F N 1.469 121.496 119.950 0.129 0.000 2.668 88 F HA 0.429 4.956 4.527 0.000 0.000 0.309 88 F C -1.480 174.409 175.800 0.148 0.000 1.117 88 F CA -1.406 56.687 58.000 0.155 0.000 0.951 88 F CB 0.592 39.675 39.000 0.137 0.000 1.323 88 F HN 0.218 nan 8.300 nan 0.000 0.451 89 L N 2.369 123.792 121.223 0.335 0.000 2.453 89 L HA 0.311 4.652 4.340 0.001 0.000 0.272 89 L C 1.042 178.056 176.870 0.240 0.000 1.182 89 L CA -0.395 54.593 54.840 0.246 0.000 0.858 89 L CB 1.151 43.370 42.059 0.267 0.000 1.120 89 L HN 0.847 nan 8.230 nan 0.000 0.474 90 V N -1.261 118.728 119.914 0.126 0.000 3.432 90 V HA 0.353 4.473 4.120 0.001 0.000 0.298 90 V C 0.306 176.427 176.094 0.045 0.000 1.464 90 V CA 0.034 62.400 62.300 0.109 0.000 1.046 90 V CB 0.665 32.522 31.823 0.056 0.000 0.887 90 V HN 0.698 nan 8.190 nan 0.000 0.441 91 S N -0.623 115.091 115.700 0.024 0.000 2.578 91 S HA 0.679 5.150 4.470 0.001 0.000 0.285 91 S C -1.620 172.930 174.600 -0.084 0.000 1.126 91 S CA -0.182 57.989 58.200 -0.048 0.000 0.878 91 S CB 1.956 65.122 63.200 -0.057 0.000 1.091 91 S HN 0.454 nan 8.310 nan 0.000 0.450 92 V N 3.985 123.779 119.914 -0.200 0.000 2.577 92 V HA 0.869 4.989 4.120 0.001 0.000 0.303 92 V C -0.114 175.760 176.094 -0.367 0.000 1.042 92 V CA -0.280 61.840 62.300 -0.299 0.000 0.872 92 V CB 1.620 33.248 31.823 -0.326 0.000 0.998 92 V HN 1.085 nan 8.190 nan 0.000 0.423 93 S N 2.693 118.093 115.700 -0.499 0.000 2.685 93 S HA 1.052 5.523 4.470 0.001 0.000 0.282 93 S C -0.254 173.790 174.600 -0.926 0.000 1.159 93 S CA -0.133 57.613 58.200 -0.757 0.000 0.833 93 S CB 2.440 65.328 63.200 -0.521 0.000 1.151 93 S HN 1.627 nan 8.310 nan 0.000 0.485 94 G N -0.624 107.405 108.800 -1.285 0.000 2.335 94 G HA2 0.489 4.450 3.960 0.001 0.000 0.291 94 G HA3 0.489 4.450 3.960 0.001 0.000 0.291 94 G C -2.617 171.953 174.900 -0.551 0.000 1.261 94 G CA -0.647 44.016 45.100 -0.728 0.000 0.871 94 G HN 0.663 nan 8.290 nan 0.000 0.491 95 Y N 0.130 120.399 120.300 -0.052 0.000 2.477 95 Y HA 0.680 5.230 4.550 0.001 0.000 0.347 95 Y C 0.429 176.500 175.900 0.284 0.000 0.981 95 Y CA -0.256 57.922 58.100 0.130 0.000 1.033 95 Y CB 2.731 41.219 38.460 0.046 0.000 1.245 95 Y HN 0.752 nan 8.280 nan 0.000 0.455 96 T N -0.322 114.465 114.554 0.389 0.000 2.863 96 T HA 0.962 5.312 4.350 0.001 0.000 0.285 96 T C -0.168 174.654 174.700 0.203 0.000 1.009 96 T CA -0.557 61.698 62.100 0.259 0.000 0.989 96 T CB 1.836 70.804 68.868 0.167 0.000 1.004 96 T HN 1.124 nan 8.240 nan 0.000 0.455 97 G N 0.721 109.614 108.800 0.156 0.000 2.338 97 G HA2 0.462 4.422 3.960 0.001 0.000 0.295 97 G HA3 0.462 4.422 3.960 0.001 0.000 0.295 97 G C -1.354 173.606 174.900 0.101 0.000 1.461 97 G CA -0.738 44.436 45.100 0.124 0.000 0.817 97 G HN 0.855 nan 8.290 nan 0.000 0.556 98 V N 0.351 120.313 119.914 0.080 0.000 2.715 98 V HA 0.401 4.521 4.120 0.001 0.000 0.299 98 V C 0.151 176.287 176.094 0.071 0.000 1.054 98 V CA -0.185 62.156 62.300 0.069 0.000 1.077 98 V CB 1.358 33.212 31.823 0.053 0.000 0.972 98 V HN 0.711 nan 8.190 nan 0.000 0.484 99 L N 5.570 126.837 121.223 0.073 0.000 2.301 99 L HA 0.595 4.935 4.340 0.001 0.000 0.278 99 L C 1.092 177.992 176.870 0.051 0.000 1.022 99 L CA 0.372 55.255 54.840 0.072 0.000 0.854 99 L CB 0.503 42.620 42.059 0.098 0.000 1.226 99 L HN 0.730 nan 8.230 nan 0.000 0.429 100 A N 5.751 128.595 122.820 0.040 0.000 1.909 100 A HA -0.282 4.038 4.320 0.001 0.000 0.221 100 A C 2.144 179.738 177.584 0.016 0.000 1.223 100 A CA 2.471 54.523 52.037 0.026 0.000 0.658 100 A CB -0.647 18.366 19.000 0.022 0.000 0.831 100 A HN 0.910 nan 8.150 nan 0.000 0.462 101 R N -0.076 120.431 120.500 0.012 0.000 2.200 101 R HA -0.011 4.329 4.340 0.001 0.000 0.234 101 R C 1.611 177.889 176.300 -0.037 0.000 1.127 101 R CA 1.657 57.750 56.100 -0.011 0.000 0.989 101 R CB -0.719 29.574 30.300 -0.012 0.000 0.869 101 R HN 0.506 nan 8.270 nan 0.000 0.459 102 L N 0.569 121.782 121.223 -0.017 0.000 2.291 102 L HA 0.113 4.453 4.340 0.001 0.000 0.214 102 L C 1.310 178.174 176.870 -0.011 0.000 1.120 102 L CA 0.622 55.444 54.840 -0.030 0.000 0.799 102 L CB -0.367 41.707 42.059 0.026 0.000 0.925 102 L HN 0.463 nan 8.230 nan 0.000 0.446 103 A N 0.226 123.046 122.820 0.001 0.000 2.832 103 A HA -0.255 4.065 4.320 0.001 0.000 0.280 103 A C 1.460 179.057 177.584 0.022 0.000 1.464 103 A CA 1.215 53.257 52.037 0.008 0.000 0.804 103 A CB -2.212 16.786 19.000 -0.002 0.000 1.020 103 A HN 0.566 nan 8.150 nan 0.000 0.563 104 T N -4.929 109.644 114.554 0.032 0.000 3.018 104 T HA 0.464 4.815 4.350 0.001 0.000 0.246 104 T C 2.403 177.124 174.700 0.034 0.000 1.026 104 T CA 1.504 63.628 62.100 0.039 0.000 1.081 104 T CB 0.230 69.131 68.868 0.055 0.000 0.970 104 T HN 2.363 nan 8.240 nan 0.000 0.475 105 G N 1.798 110.619 108.800 0.034 0.000 2.148 105 G HA2 -0.239 3.722 3.960 0.001 0.000 0.254 105 G HA3 -0.239 3.722 3.960 0.001 0.000 0.254 105 G C -0.132 174.788 174.900 0.033 0.000 0.981 105 G CA 0.389 45.508 45.100 0.031 0.000 0.670 105 G HN 0.718 nan 8.290 nan 0.000 0.528 106 K N 0.574 120.998 120.400 0.039 0.000 2.203 106 K HA 0.482 4.802 4.320 0.001 0.000 0.251 106 K C -0.654 175.975 176.600 0.048 0.000 0.944 106 K CA -1.089 55.221 56.287 0.037 0.000 0.829 106 K CB 1.247 33.768 32.500 0.035 0.000 1.125 106 K HN 0.044 nan 8.250 nan 0.000 0.430 107 D N 1.699 122.125 120.400 0.043 0.000 2.399 107 D HA 0.156 4.796 4.640 0.001 0.000 0.241 107 D C 0.003 176.342 176.300 0.065 0.000 1.133 107 D CA -0.021 54.013 54.000 0.057 0.000 0.890 107 D CB 1.073 41.903 40.800 0.049 0.000 1.201 107 D HN 0.286 nan 8.370 nan 0.000 0.432 108 V N -1.814 118.155 119.914 0.093 0.000 3.167 108 V HA 0.477 4.597 4.120 0.001 0.000 0.310 108 V C -0.408 175.768 176.094 0.138 0.000 1.207 108 V CA -1.124 61.242 62.300 0.110 0.000 1.059 108 V CB 1.822 33.727 31.823 0.137 0.000 1.079 108 V HN 0.239 nan 8.190 nan 0.000 0.446 109 I N 3.032 123.696 120.570 0.158 0.000 2.329 109 I HA 0.401 4.572 4.170 0.001 0.000 0.295 109 I C 1.384 177.636 176.117 0.225 0.000 1.109 109 I CA 0.040 61.464 61.300 0.207 0.000 1.297 109 I CB 0.621 38.739 38.000 0.197 0.000 1.433 109 I HN 0.723 nan 8.210 nan 0.000 0.509 110 R N 2.780 123.416 120.500 0.228 0.000 2.119 110 R HA 0.067 4.407 4.340 0.001 0.000 0.222 110 R C 0.756 177.155 176.300 0.164 0.000 1.088 110 R CA 0.440 56.649 56.100 0.183 0.000 0.984 110 R CB 0.053 30.447 30.300 0.156 0.000 0.884 110 R HN 0.583 nan 8.270 nan 0.000 0.447 111 S N -0.766 115.059 115.700 0.208 0.000 2.570 111 S HA 0.621 5.091 4.470 0.001 0.000 0.270 111 S C -1.993 172.694 174.600 0.145 0.000 1.149 111 S CA -0.703 57.592 58.200 0.158 0.000 0.837 111 S CB 1.126 64.384 63.200 0.097 0.000 1.124 111 S HN -0.030 nan 8.310 nan 0.000 0.465 112 L N 2.095 123.378 121.223 0.100 0.000 2.482 112 L HA 0.708 5.049 4.340 0.001 0.000 0.263 112 L C -0.862 175.961 176.870 -0.078 0.000 0.957 112 L CA 0.138 54.962 54.840 -0.026 0.000 0.836 112 L CB 2.190 44.315 42.059 0.109 0.000 1.324 112 L HN 0.806 nan 8.230 nan 0.000 0.406 113 T N 3.569 117.931 114.554 -0.320 0.000 2.881 113 T HA 0.658 5.008 4.350 0.001 0.000 0.290 113 T C -1.179 173.314 174.700 -0.345 0.000 1.000 113 T CA -0.161 61.810 62.100 -0.215 0.000 0.978 113 T CB 0.783 69.538 68.868 -0.189 0.000 0.997 113 T HN 0.146 nan 8.240 nan 0.000 0.443 114 F N 2.480 122.520 119.950 0.150 0.000 2.449 114 F HA 0.532 5.059 4.527 0.000 0.000 0.342 114 F C 0.410 176.332 175.800 0.203 0.000 1.127 114 F CA -0.959 57.159 58.000 0.196 0.000 0.975 114 F CB 1.560 40.723 39.000 0.272 0.000 1.146 114 F HN 0.208 nan 8.300 nan 0.000 0.444 115 K N 2.938 123.481 120.400 0.238 0.000 2.307 115 K HA 0.538 4.858 4.320 0.001 0.000 0.263 115 K C -0.272 176.414 176.600 0.143 0.000 0.973 115 K CA -0.386 55.987 56.287 0.145 0.000 0.846 115 K CB 1.253 33.768 32.500 0.025 0.000 1.100 115 K HN 0.797 nan 8.250 nan 0.000 0.438 116 T N -0.257 114.377 114.554 0.133 0.000 2.889 116 T HA 0.183 4.533 4.350 0.001 0.000 0.278 116 T C 1.109 175.739 174.700 -0.115 0.000 0.995 116 T CA -0.720 61.398 62.100 0.030 0.000 0.966 116 T CB 0.758 69.691 68.868 0.108 0.000 1.237 116 T HN 0.657 nan 8.240 nan 0.000 0.591 117 N N 0.157 118.663 118.700 -0.325 0.000 2.521 117 N HA -0.031 4.710 4.740 0.001 0.000 0.188 117 N C 0.905 176.302 175.510 -0.189 0.000 1.146 117 N CA 0.289 53.147 53.050 -0.320 0.000 0.893 117 N CB -0.096 38.028 38.487 -0.604 0.000 0.975 117 N HN 0.409 nan 8.380 nan 0.000 0.451 118 K N 0.285 120.602 120.400 -0.138 0.000 2.306 118 K HA 0.159 4.479 4.320 0.001 0.000 0.200 118 K C 0.741 177.286 176.600 -0.092 0.000 1.083 118 K CA 0.754 56.990 56.287 -0.085 0.000 0.959 118 K CB 0.792 33.268 32.500 -0.041 0.000 0.994 118 K HN 0.536 nan 8.250 nan 0.000 0.492 119 K N -0.778 119.554 120.400 -0.113 0.000 2.580 119 K HA 0.356 4.676 4.320 0.001 0.000 0.288 119 K C -1.195 175.248 176.600 -0.262 0.000 1.041 119 K CA -0.746 55.411 56.287 -0.216 0.000 0.855 119 K CB 1.092 33.397 32.500 -0.325 0.000 1.543 119 K HN -0.263 nan 8.250 nan 0.000 0.388 120 T N 1.264 115.622 114.554 -0.327 0.000 2.797 120 T HA 0.458 4.808 4.350 0.001 0.000 0.279 120 T C -1.563 172.923 174.700 -0.356 0.000 0.991 120 T CA -0.414 61.553 62.100 -0.222 0.000 0.979 120 T CB 0.261 69.051 68.868 -0.130 0.000 0.943 120 T HN 0.354 nan 8.240 nan 0.000 0.444 121 Y N 1.719 122.063 120.300 0.074 0.000 2.334 121 Y HA 0.620 5.170 4.550 0.000 0.000 0.336 121 Y C 0.970 176.795 175.900 -0.124 0.000 0.960 121 Y CA -0.101 58.064 58.100 0.109 0.000 1.164 121 Y CB 1.496 40.141 38.460 0.307 0.000 1.155 121 Y HN 1.094 nan 8.280 nan 0.000 0.478 122 G N 3.348 111.849 108.800 -0.498 0.000 2.409 122 G HA2 -0.063 3.897 3.960 0.001 0.000 0.421 122 G HA3 -0.063 3.897 3.960 0.001 0.000 0.421 122 G C -3.044 171.566 174.900 -0.482 0.000 1.259 122 G CA -1.535 42.924 45.100 -1.069 0.000 1.011 122 G HN 0.433 nan 8.290 nan 0.000 0.497 123 P HA 0.542 nan 4.420 nan 0.000 0.269 123 P C -1.008 175.977 177.300 -0.524 0.000 1.209 123 P CA 0.091 62.964 63.100 -0.378 0.000 0.776 123 P CB 0.178 31.766 31.700 -0.187 0.000 0.876 124 Y N 0.657 120.875 120.300 -0.136 0.000 2.468 124 Y HA 0.580 5.130 4.550 0.000 0.000 0.342 124 Y C 1.297 177.110 175.900 -0.145 0.000 1.021 124 Y CA 0.270 58.135 58.100 -0.392 0.000 1.079 124 Y CB 1.571 39.747 38.460 -0.474 0.000 1.226 124 Y HN 0.812 nan 8.280 nan 0.000 0.460 125 G N 2.048 110.951 108.800 0.171 0.000 2.499 125 G HA2 -0.120 3.841 3.960 0.001 0.000 0.232 125 G HA3 -0.120 3.841 3.960 0.001 0.000 0.232 125 G C -1.296 173.631 174.900 0.044 0.000 1.251 125 G CA -0.807 44.377 45.100 0.139 0.000 0.917 125 G HN 0.412 nan 8.290 nan 0.000 0.580 126 K N 1.327 121.723 120.400 -0.006 0.000 2.463 126 K HA 0.416 4.737 4.320 0.001 0.000 0.255 126 K C -0.530 175.962 176.600 -0.180 0.000 0.942 126 K CA -0.539 55.703 56.287 -0.076 0.000 0.814 126 K CB 1.809 34.276 32.500 -0.055 0.000 1.122 126 K HN 0.654 nan 8.250 nan 0.000 0.425 127 E N 2.674 122.669 120.200 -0.341 0.000 1.852 127 E HA 0.050 4.400 4.350 0.001 0.000 0.276 127 E C -0.673 175.379 176.600 -0.914 0.000 1.163 127 E CA 0.209 56.085 56.400 -0.874 0.000 1.117 127 E CB 0.223 29.423 29.700 -0.833 0.000 1.124 127 E HN 0.325 nan 8.360 nan 0.000 0.458 128 E N 0.491 120.378 120.200 -0.523 0.000 2.293 128 E HA 0.591 4.942 4.350 0.001 0.000 0.270 128 E C 0.203 176.851 176.600 0.080 0.000 0.879 128 E CA -0.679 55.608 56.400 -0.188 0.000 0.756 128 E CB 2.159 31.811 29.700 -0.081 0.000 1.208 128 E HN 0.416 nan 8.360 nan 0.000 0.428 129 G N 1.470 110.383 108.800 0.189 0.000 2.408 129 G HA2 -0.169 3.791 3.960 0.001 0.000 0.204 129 G HA3 -0.169 3.791 3.960 0.001 0.000 0.204 129 G C -0.748 174.343 174.900 0.319 0.000 1.186 129 G CA -0.672 44.575 45.100 0.244 0.000 1.139 129 G HN 0.442 nan 8.290 nan 0.000 0.563 130 T N 4.512 119.208 114.554 0.236 0.000 2.749 130 T HA 0.652 5.003 4.350 0.001 0.000 0.287 130 T C -2.190 172.490 174.700 -0.032 0.000 0.970 130 T CA -0.489 61.680 62.100 0.116 0.000 0.980 130 T CB 2.095 71.025 68.868 0.103 0.000 0.924 130 T HN 0.581 nan 8.240 nan 0.000 0.456 131 P HA 0.446 nan 4.420 nan 0.000 0.274 131 P C -1.021 176.159 177.300 -0.201 0.000 1.237 131 P CA -0.480 62.212 63.100 -0.681 0.000 0.793 131 P CB 0.596 31.793 31.700 -0.837 0.000 0.977 132 F N -1.748 117.969 119.950 -0.387 0.000 2.668 132 F HA 0.733 5.260 4.527 0.001 0.000 0.309 132 F C -1.386 174.160 175.800 -0.425 0.000 1.117 132 F CA -0.949 56.836 58.000 -0.358 0.000 0.951 132 F CB 1.535 40.248 39.000 -0.478 0.000 1.323 132 F HN 0.473 nan 8.300 nan 0.000 0.451 133 S N 2.081 117.583 115.700 -0.330 0.000 2.537 133 S HA 0.699 5.169 4.470 0.001 0.000 0.271 133 S C -2.165 172.310 174.600 -0.207 0.000 1.148 133 S CA -0.736 57.241 58.200 -0.372 0.000 0.868 133 S CB 1.763 64.794 63.200 -0.281 0.000 1.115 133 S HN 1.358 nan 8.310 nan 0.000 0.461 134 L N 2.037 123.141 121.223 -0.198 0.000 2.457 134 L HA 0.604 4.945 4.340 0.001 0.000 0.252 134 L C -3.009 173.817 176.870 -0.073 0.000 1.132 134 L CA -1.531 53.264 54.840 -0.075 0.000 0.938 134 L CB 1.031 43.069 42.059 -0.035 0.000 1.246 134 L HN 0.469 nan 8.230 nan 0.000 0.476 135 P HA 0.397 nan 4.420 nan 0.000 0.279 135 P C -0.861 176.445 177.300 0.010 0.000 1.239 135 P CA 0.056 63.142 63.100 -0.024 0.000 0.789 135 P CB 1.045 32.735 31.700 -0.017 0.000 0.933 136 I N 2.292 122.876 120.570 0.024 0.000 2.436 136 I HA 0.247 4.417 4.170 0.001 0.000 0.289 136 I C 1.078 177.234 176.117 0.064 0.000 1.010 136 I CA -0.291 61.038 61.300 0.049 0.000 1.098 136 I CB 2.291 40.326 38.000 0.059 0.000 1.266 136 I HN 0.363 nan 8.210 nan 0.000 0.434 137 E N 3.027 123.261 120.200 0.057 0.000 2.290 137 E HA 0.092 4.443 4.350 0.001 0.000 0.197 137 E C -0.096 176.541 176.600 0.061 0.000 0.948 137 E CA 0.342 56.777 56.400 0.058 0.000 0.895 137 E CB 0.509 30.234 29.700 0.042 0.000 0.865 137 E HN 0.483 nan 8.360 nan 0.000 0.486 138 N N -0.507 118.224 118.700 0.051 0.000 2.425 138 N HA 0.405 5.146 4.740 0.001 0.000 0.289 138 N C -0.880 174.647 175.510 0.028 0.000 1.074 138 N CA 0.519 53.590 53.050 0.035 0.000 0.905 138 N CB 1.932 40.434 38.487 0.025 0.000 1.586 138 N HN 0.181 nan 8.380 nan 0.000 0.490 139 G N 0.777 109.581 108.800 0.007 0.000 2.408 139 G HA2 0.107 4.067 3.960 0.001 0.000 0.682 139 G HA3 0.107 4.067 3.960 0.001 0.000 0.682 139 G C -2.031 172.874 174.900 0.009 0.000 1.303 139 G CA -0.732 44.371 45.100 0.005 0.000 0.966 139 G HN 0.563 nan 8.290 nan 0.000 0.560 140 L N -0.613 120.624 121.223 0.023 0.000 2.424 140 L HA 0.635 4.975 4.340 0.001 0.000 0.258 140 L C 0.150 177.063 176.870 0.072 0.000 0.995 140 L CA -1.058 53.812 54.840 0.051 0.000 0.821 140 L CB 2.355 44.435 42.059 0.035 0.000 1.383 140 L HN 0.589 nan 8.230 nan 0.000 0.410 141 I N 2.212 122.825 120.570 0.072 0.000 2.396 141 I HA 0.085 4.255 4.170 0.001 0.000 0.289 141 I C 0.793 176.974 176.117 0.106 0.000 1.056 141 I CA -0.161 61.156 61.300 0.029 0.000 1.365 141 I CB 1.289 39.213 38.000 -0.126 0.000 1.407 141 I HN 0.435 nan 8.210 nan 0.000 0.509 142 V N 2.552 122.552 119.914 0.145 0.000 3.276 142 V HA 0.654 4.774 4.120 0.001 0.000 0.319 142 V C 0.407 176.667 176.094 0.277 0.000 1.427 142 V CA -0.053 62.374 62.300 0.211 0.000 1.102 142 V CB -0.042 31.860 31.823 0.131 0.000 1.020 142 V HN 0.831 nan 8.190 nan 0.000 0.456 143 G N -0.349 108.631 108.800 0.301 0.000 2.556 143 G HA2 0.568 4.528 3.960 0.001 0.000 0.294 143 G HA3 0.568 4.528 3.960 0.001 0.000 0.294 143 G C -1.788 173.397 174.900 0.475 0.000 1.516 143 G CA -0.591 44.794 45.100 0.476 0.000 0.824 143 G HN 0.059 nan 8.290 nan 0.000 0.535 144 F N 0.585 121.066 119.950 0.886 0.000 2.538 144 F HA 0.790 5.317 4.527 0.001 0.000 0.325 144 F C 0.591 176.755 175.800 0.606 0.000 1.066 144 F CA -0.588 57.875 58.000 0.772 0.000 0.946 144 F CB 2.885 42.495 39.000 1.017 0.000 1.199 144 F HN 0.677 nan 8.300 nan 0.000 0.473 145 K N 0.581 121.129 120.400 0.246 0.000 2.522 145 K HA 0.979 5.299 4.320 0.001 0.000 0.275 145 K C -0.801 175.143 176.600 -1.093 0.000 1.006 145 K CA -1.059 55.008 56.287 -0.366 0.000 0.890 145 K CB 2.555 34.923 32.500 -0.219 0.000 1.475 145 K HN 0.842 nan 8.250 nan 0.000 0.441 146 G N 0.232 108.057 108.800 -1.625 0.000 2.399 146 G HA2 0.329 4.289 3.960 0.001 0.000 0.256 146 G HA3 0.329 4.289 3.960 0.001 0.000 0.256 146 G C -1.757 172.405 174.900 -1.230 0.000 1.236 146 G CA -1.053 43.264 45.100 -1.303 0.000 0.914 146 G HN 0.529 nan 8.290 nan 0.000 0.482 147 R N -0.727 119.379 120.500 -0.656 0.000 2.651 147 R HA 0.759 5.099 4.340 0.001 0.000 0.278 147 R C -1.422 174.985 176.300 0.179 0.000 1.010 147 R CA -0.677 55.296 56.100 -0.212 0.000 0.896 147 R CB 2.313 32.538 30.300 -0.125 0.000 1.211 147 R HN 0.518 nan 8.270 nan 0.000 0.456 148 S N -0.308 115.600 115.700 0.348 0.000 2.546 148 S HA 0.733 5.203 4.470 0.001 0.000 0.274 148 S C -0.421 174.291 174.600 0.186 0.000 1.121 148 S CA -0.578 57.817 58.200 0.326 0.000 0.887 148 S CB 2.220 65.668 63.200 0.414 0.000 1.094 148 S HN 0.831 nan 8.310 nan 0.000 0.474 149 G N 0.576 109.458 108.800 0.137 0.000 3.190 149 G HA2 0.437 4.398 3.960 0.001 0.000 0.191 149 G HA3 0.437 4.398 3.960 0.001 0.000 0.191 149 G C 0.033 174.920 174.900 -0.022 0.000 1.523 149 G CA -0.264 44.863 45.100 0.045 0.000 0.842 149 G HN 0.534 nan 8.290 nan 0.000 0.782 150 F N 0.835 120.812 119.950 0.044 0.000 2.367 150 F HA 0.264 4.791 4.527 0.001 0.000 0.298 150 F C 1.313 177.117 175.800 0.006 0.000 1.094 150 F CA 1.137 59.137 58.000 0.000 0.000 1.409 150 F CB 0.416 39.402 39.000 -0.022 0.000 1.064 150 F HN 0.202 nan 8.300 nan 0.000 0.528 151 V N -3.736 116.326 119.914 0.247 0.000 3.105 151 V HA 0.551 4.671 4.120 0.001 0.000 0.311 151 V C -0.431 175.808 176.094 0.243 0.000 1.287 151 V CA -1.375 61.069 62.300 0.240 0.000 1.066 151 V CB 1.519 33.511 31.823 0.282 0.000 1.105 151 V HN -0.378 nan 8.190 nan 0.000 0.462 152 V N 1.632 121.706 119.914 0.266 0.000 2.405 152 V HA 0.203 4.323 4.120 0.001 0.000 0.264 152 V C 0.615 176.818 176.094 0.182 0.000 1.048 152 V CA 0.575 63.027 62.300 0.254 0.000 0.966 152 V CB -0.091 31.880 31.823 0.247 0.000 1.015 152 V HN 1.037 nan 8.190 nan 0.000 0.477 153 D N 3.164 123.649 120.400 0.142 0.000 2.162 153 D HA 0.320 4.960 4.640 0.001 0.000 0.203 153 D C 0.731 177.039 176.300 0.014 0.000 0.967 153 D CA 1.345 55.394 54.000 0.081 0.000 0.840 153 D CB 0.276 41.112 40.800 0.060 0.000 0.972 153 D HN 0.727 nan 8.370 nan 0.000 0.482 154 A N -0.339 122.455 122.820 -0.043 0.000 2.610 154 A HA 0.697 5.017 4.320 0.001 0.000 0.291 154 A C -1.756 175.694 177.584 -0.223 0.000 1.086 154 A CA -0.573 51.381 52.037 -0.139 0.000 0.677 154 A CB 1.225 20.111 19.000 -0.190 0.000 1.278 154 A HN 0.087 nan 8.150 nan 0.000 0.414 155 I N -0.148 120.265 120.570 -0.262 0.000 2.827 155 I HA 0.748 4.918 4.170 0.001 0.000 0.298 155 I C -0.081 175.781 176.117 -0.425 0.000 1.235 155 I CA -0.257 60.843 61.300 -0.333 0.000 1.021 155 I CB 2.366 40.248 38.000 -0.197 0.000 1.259 155 I HN 1.123 nan 8.210 nan 0.000 0.427 156 G N 4.447 112.896 108.800 -0.585 0.000 2.708 156 G HA2 0.723 4.684 3.960 0.001 0.000 0.289 156 G HA3 0.723 4.684 3.960 0.001 0.000 0.289 156 G C -2.035 172.401 174.900 -0.773 0.000 1.416 156 G CA -0.553 44.133 45.100 -0.690 0.000 0.829 156 G HN 0.426 nan 8.290 nan 0.000 0.480 157 F N -1.109 118.865 119.950 0.040 0.000 2.588 157 F HA 0.504 5.032 4.527 0.001 0.000 0.310 157 F C -0.239 175.468 175.800 -0.154 0.000 1.082 157 F CA -0.977 56.998 58.000 -0.041 0.000 0.929 157 F CB 2.375 41.395 39.000 0.034 0.000 1.254 157 F HN 0.356 nan 8.300 nan 0.000 0.455 158 H N 2.232 121.413 119.070 0.184 0.000 2.467 158 H HA 0.671 5.228 4.556 0.001 0.000 0.326 158 H C -0.771 174.614 175.328 0.095 0.000 1.094 158 H CA -0.426 55.683 56.048 0.101 0.000 1.253 158 H CB 1.210 31.009 29.762 0.060 0.000 1.439 158 H HN 0.366 nan 8.280 nan 0.000 0.479 159 L N 1.870 123.204 121.223 0.186 0.000 2.342 159 L HA 0.634 4.974 4.340 0.001 0.000 0.271 159 L C -0.085 176.839 176.870 0.090 0.000 1.008 159 L CA -0.694 54.221 54.840 0.124 0.000 0.818 159 L CB 2.024 44.148 42.059 0.109 0.000 1.296 159 L HN 0.528 nan 8.230 nan 0.000 0.427 160 S N 0.982 116.722 115.700 0.065 0.000 2.565 160 S HA 0.646 5.117 4.470 0.001 0.000 0.269 160 S C -0.864 173.751 174.600 0.024 0.000 1.153 160 S CA -0.620 57.604 58.200 0.040 0.000 0.835 160 S CB 1.323 64.542 63.200 0.032 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 54.838 54.840 -0.004 0.000 0.813 161 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502