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 3bn9_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTDADEG EWPWQVSLHA LGQGHICGAS LISPNWLVSA AHCYDPTQWT DATA SEQUENCE AFLGLHDQSQ RAPGVQERRL KRIISHPFFN DFTFDYDIAL LELEKPAEYS DATA SEQUENCE SMVRPISLPD ASHVFPAGKA IWVTGWGHTQ YGGXTGALIL QKGEIRVINQ DATA SEQUENCE TTcENLLPQQ ITPRMMcVFL GGVDScQGDS GGPLSSVEDG RIFQAGVVSW DATA SEQUENCE GDXGcQRNKP GVYTRLPLFR DWIKENTGV 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.110 176.094 0.026 0.000 1.182 16 V CA 0.000 62.303 62.300 0.006 0.000 1.235 16 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 17 V N 3.577 123.519 119.914 0.046 0.000 2.465 17 V HA 0.750 4.870 4.120 -0.001 0.000 0.279 17 V C 1.350 177.474 176.094 0.050 0.000 1.045 17 V CA 1.074 63.407 62.300 0.056 0.000 0.938 17 V CB 0.933 32.799 31.823 0.073 0.000 0.986 17 V HN 1.586 nan 8.190 nan 0.000 0.467 18 G N 3.507 112.333 108.800 0.044 0.000 2.175 18 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.244 18 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.244 18 G C 0.542 175.470 174.900 0.046 0.000 0.982 18 G CA 0.096 45.223 45.100 0.045 0.000 0.641 18 G HN 1.273 nan 8.290 nan 0.000 0.527 19 G N -0.717 108.107 108.800 0.040 0.000 2.509 19 G HA2 0.787 4.747 3.960 -0.001 0.000 0.269 19 G HA3 0.787 4.747 3.960 -0.001 0.000 0.269 19 G C 0.264 175.194 174.900 0.051 0.000 1.416 19 G CA 0.926 46.057 45.100 0.051 0.000 1.052 19 G HN 1.413 nan 8.290 nan 0.000 0.542 20 T N -2.191 112.403 114.554 0.065 0.000 2.865 20 T HA 0.481 4.831 4.350 -0.001 0.000 0.294 20 T C -1.122 173.599 174.700 0.036 0.000 1.119 20 T CA -0.810 61.325 62.100 0.057 0.000 1.007 20 T CB 1.850 70.771 68.868 0.089 0.000 1.225 20 T HN 0.291 nan 8.240 nan 0.000 0.515 21 D N 1.092 121.508 120.400 0.026 0.000 2.478 21 D HA 0.424 5.063 4.640 -0.001 0.000 0.234 21 D C 0.424 176.760 176.300 0.060 0.000 1.154 21 D CA 0.301 54.307 54.000 0.010 0.000 0.874 21 D CB 0.388 41.207 40.800 0.033 0.000 1.198 21 D HN 0.909 nan 8.370 nan 0.000 0.455 22 A N 2.164 125.021 122.820 0.063 0.000 2.302 22 A HA 0.242 4.561 4.320 -0.001 0.000 0.285 22 A C 0.000 177.713 177.584 0.214 0.000 1.105 22 A CA -0.712 51.438 52.037 0.189 0.000 0.816 22 A CB 0.439 19.593 19.000 0.256 0.000 1.067 22 A HN 0.419 nan 8.150 nan 0.000 0.489 23 D N 1.464 121.943 120.400 0.132 0.000 2.399 23 D HA 0.124 4.764 4.640 -0.001 0.000 0.241 23 D C 0.070 176.380 176.300 0.018 0.000 1.133 23 D CA 0.404 54.432 54.000 0.047 0.000 0.890 23 D CB 0.518 41.291 40.800 -0.046 0.000 1.201 23 D HN 0.556 nan 8.370 nan 0.000 0.432 24 E N -0.012 120.096 120.200 -0.152 0.000 2.502 24 E HA 0.186 4.535 4.350 -0.001 0.000 0.261 24 E C 1.168 177.648 176.600 -0.200 0.000 0.974 24 E CA 0.559 56.719 56.400 -0.400 0.000 0.936 24 E CB 0.304 29.725 29.700 -0.466 0.000 0.926 24 E HN 0.720 nan 8.360 nan 0.000 0.459 25 G N 2.932 111.637 108.800 -0.157 0.000 2.205 25 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.261 25 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.261 25 G C 0.846 175.598 174.900 -0.246 0.000 0.980 25 G CA 0.599 45.607 45.100 -0.154 0.000 0.632 25 G HN 0.688 nan 8.290 nan 0.000 0.533 26 E N -0.790 119.233 120.200 -0.294 0.000 2.358 26 E HA 0.087 4.436 4.350 -0.001 0.000 0.195 26 E C 0.336 176.280 176.600 -1.094 0.000 1.010 26 E CA 0.275 56.303 56.400 -0.619 0.000 0.856 26 E CB 0.010 29.355 29.700 -0.591 0.000 0.795 26 E HN 0.675 nan 8.360 nan 0.000 0.504 27 W N 0.091 121.050 121.300 -0.568 0.000 1.809 27 W HA 0.347 5.006 4.660 -0.001 0.000 0.298 27 W C -2.321 173.564 176.519 -1.056 0.000 0.905 27 W CA -1.574 55.127 57.345 -1.075 0.000 1.872 27 W CB 1.182 30.215 29.460 -0.711 0.000 2.092 27 W HN 0.024 nan 8.180 nan 0.000 0.403 28 P HA -0.122 nan 4.420 nan 0.000 0.230 28 P C 0.957 178.232 177.300 -0.043 0.000 1.158 28 P CA 1.225 64.167 63.100 -0.264 0.000 0.769 28 P CB -0.091 31.537 31.700 -0.120 0.000 0.807 29 W N -0.996 120.382 121.300 0.129 0.000 3.139 29 W HA 0.305 4.965 4.660 -0.001 0.000 0.260 29 W C 0.522 177.149 176.519 0.181 0.000 1.312 29 W CA -0.424 56.999 57.345 0.130 0.000 1.606 29 W CB -1.275 28.248 29.460 0.104 0.000 1.118 29 W HN -0.151 nan 8.180 nan 0.000 0.675 30 Q N 2.473 122.281 119.800 0.013 0.000 2.286 30 Q HA 0.334 4.673 4.340 -0.001 0.000 0.267 30 Q C -0.758 175.426 176.000 0.306 0.000 1.028 30 Q CA 0.040 55.941 55.803 0.163 0.000 0.901 30 Q CB 0.965 29.718 28.738 0.024 0.000 1.183 30 Q HN 0.120 nan 8.270 nan 0.000 0.392 31 V N 3.148 123.272 119.914 0.350 0.000 2.815 31 V HA 0.618 4.738 4.120 -0.001 0.000 0.314 31 V C -0.540 175.813 176.094 0.432 0.000 1.064 31 V CA -0.893 61.614 62.300 0.345 0.000 0.952 31 V CB 2.019 33.987 31.823 0.242 0.000 1.020 31 V HN 0.794 nan 8.190 nan 0.000 0.439 32 S N 3.228 119.148 115.700 0.366 0.000 2.498 32 S HA 0.708 5.178 4.470 -0.001 0.000 0.317 32 S C -1.111 173.740 174.600 0.419 0.000 1.090 32 S CA -0.461 57.974 58.200 0.393 0.000 1.089 32 S CB 0.700 63.941 63.200 0.067 0.000 0.997 32 S HN 0.518 nan 8.310 nan 0.000 0.470 33 L N 6.224 127.642 121.223 0.324 0.000 2.265 33 L HA 0.469 4.809 4.340 -0.001 0.000 0.289 33 L C 0.237 177.414 176.870 0.512 0.000 1.033 33 L CA -0.116 54.953 54.840 0.381 0.000 0.814 33 L CB 0.988 43.160 42.059 0.188 0.000 1.203 33 L HN 0.722 nan 8.230 nan 0.000 0.423 34 H N 2.583 121.895 119.070 0.403 0.000 2.458 34 H HA 0.676 5.232 4.556 -0.001 0.000 0.330 34 H C -0.450 174.964 175.328 0.143 0.000 1.111 34 H CA -0.859 55.349 56.048 0.266 0.000 1.245 34 H CB 1.869 31.822 29.762 0.318 0.000 1.456 34 H HN 0.694 nan 8.280 nan 0.000 0.488 35 A N 3.136 125.898 122.820 -0.097 0.000 2.320 35 A HA 0.298 4.617 4.320 -0.001 0.000 0.334 35 A C -0.478 176.971 177.584 -0.226 0.000 1.147 35 A CA -0.794 50.952 52.037 -0.485 0.000 0.820 35 A CB 0.845 19.276 19.000 -0.948 0.000 1.218 35 A HN 0.464 nan 8.150 nan 0.000 0.482 36 L N 1.911 122.994 121.223 -0.234 0.000 2.628 36 L HA 0.243 4.582 4.340 -0.001 0.000 0.274 36 L C 1.643 178.466 176.870 -0.079 0.000 1.209 36 L CA 2.159 56.935 54.840 -0.108 0.000 0.930 36 L CB -0.682 41.310 42.059 -0.111 0.000 1.183 36 L HN 1.450 nan 8.230 nan 0.000 0.492 37 G N 3.033 111.817 108.800 -0.027 0.000 2.189 37 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.267 37 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.267 37 G C 0.801 175.682 174.900 -0.031 0.000 0.975 37 G CA 0.763 45.850 45.100 -0.021 0.000 0.644 37 G HN 0.672 nan 8.290 nan 0.000 0.537 38 Q N -0.552 119.218 119.800 -0.051 0.000 2.280 38 Q HA 0.450 4.789 4.340 -0.001 0.000 0.228 38 Q C 1.536 177.491 176.000 -0.075 0.000 0.857 38 Q CA 0.333 56.097 55.803 -0.066 0.000 0.939 38 Q CB 1.187 29.863 28.738 -0.104 0.000 1.114 38 Q HN 1.654 nan 8.270 nan 0.000 0.514 39 G N 2.090 110.851 108.800 -0.065 0.000 2.642 39 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.231 39 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.231 39 G C -0.591 173.967 174.900 -0.570 0.000 1.338 39 G CA -0.051 44.924 45.100 -0.209 0.000 0.883 39 G HN 0.577 nan 8.290 nan 0.000 0.570 40 H N 0.253 118.724 119.070 -0.998 0.000 3.145 40 H HA 0.412 4.968 4.556 -0.001 0.000 0.288 40 H C 1.551 176.758 175.328 -0.203 0.000 0.969 40 H CA 1.059 56.694 56.048 -0.688 0.000 1.444 40 H CB 0.051 29.547 29.762 -0.444 0.000 1.500 40 H HN 0.486 nan 8.280 nan 0.000 0.552 41 I N 3.903 124.211 120.570 -0.437 0.000 3.194 41 I HA 0.070 4.240 4.170 -0.001 0.000 0.271 41 I C 0.497 176.437 176.117 -0.295 0.000 1.150 41 I CA 0.537 61.713 61.300 -0.207 0.000 1.440 41 I CB 0.441 38.448 38.000 0.012 0.000 1.276 41 I HN 0.669 nan 8.210 nan 0.000 0.457 42 C N -0.543 118.554 119.300 -0.337 0.000 3.285 42 C HA 0.857 5.317 4.460 -0.001 0.000 0.320 42 C C 0.286 175.219 174.990 -0.094 0.000 1.411 42 C CA -0.701 58.187 59.018 -0.217 0.000 1.429 42 C CB 0.601 28.231 27.740 -0.184 0.000 1.812 42 C HN 0.306 nan 8.230 nan 0.000 0.454 43 G N -0.135 108.713 108.800 0.081 0.000 2.434 43 G HA2 0.887 4.846 3.960 -0.001 0.000 0.330 43 G HA3 0.887 4.846 3.960 -0.001 0.000 0.330 43 G C -0.521 174.466 174.900 0.145 0.000 1.155 43 G CA 0.053 45.288 45.100 0.225 0.000 0.917 43 G HN 1.944 nan 8.290 nan 0.000 0.493 44 A N -0.133 122.805 122.820 0.197 0.000 2.568 44 A HA 0.909 5.228 4.320 -0.001 0.000 0.291 44 A C -0.343 177.368 177.584 0.212 0.000 1.159 44 A CA -0.062 52.070 52.037 0.160 0.000 0.679 44 A CB 1.409 20.479 19.000 0.117 0.000 1.285 44 A HN 1.978 nan 8.150 nan 0.000 0.428 45 S N -0.334 115.488 115.700 0.203 0.000 2.571 45 S HA 0.585 5.055 4.470 -0.001 0.000 0.284 45 S C -1.018 173.725 174.600 0.239 0.000 1.128 45 S CA -0.535 57.824 58.200 0.266 0.000 0.970 45 S CB 1.249 64.612 63.200 0.272 0.000 1.039 45 S HN 1.568 nan 8.310 nan 0.000 0.485 46 L N 4.155 125.548 121.223 0.283 0.000 2.500 46 L HA 0.406 4.745 4.340 -0.001 0.000 0.272 46 L C 0.725 177.720 176.870 0.208 0.000 1.149 46 L CA 0.117 55.103 54.840 0.245 0.000 0.897 46 L CB -0.039 42.179 42.059 0.265 0.000 1.178 46 L HN 0.866 nan 8.230 nan 0.000 0.473 47 I N 1.129 121.810 120.570 0.186 0.000 4.187 47 I HA 0.388 4.557 4.170 -0.001 0.000 0.326 47 I C 0.479 176.692 176.117 0.159 0.000 1.302 47 I CA 0.363 61.748 61.300 0.140 0.000 1.196 47 I CB 0.215 38.285 38.000 0.117 0.000 1.095 47 I HN 0.619 nan 8.210 nan 0.000 0.411 48 S N -0.172 115.663 115.700 0.225 0.000 2.703 48 S HA 0.513 4.982 4.470 -0.001 0.000 0.273 48 S C -2.539 172.227 174.600 0.277 0.000 1.178 48 S CA -0.652 57.704 58.200 0.260 0.000 0.838 48 S CB 0.936 64.290 63.200 0.257 0.000 1.178 48 S HN -0.189 nan 8.310 nan 0.000 0.494 49 P HA 0.152 nan 4.420 nan 0.000 0.220 49 P C 0.388 177.699 177.300 0.019 0.000 1.148 49 P CA 1.291 64.442 63.100 0.084 0.000 0.803 49 P CB -0.266 31.407 31.700 -0.044 0.000 0.782 50 N N -3.669 115.037 118.700 0.009 0.000 2.227 50 N HA 0.096 4.836 4.740 -0.001 0.000 0.196 50 N C -0.343 174.923 175.510 -0.407 0.000 1.142 50 N CA -0.155 52.758 53.050 -0.228 0.000 0.887 50 N CB 0.200 38.486 38.487 -0.335 0.000 1.022 50 N HN 0.116 nan 8.380 nan 0.000 0.500 51 W N 1.150 122.451 121.300 0.001 0.000 2.761 51 W HA 0.620 5.279 4.660 -0.001 0.000 0.340 51 W C -0.853 175.670 176.519 0.008 0.000 1.072 51 W CA -0.708 56.626 57.345 -0.017 0.000 1.215 51 W CB 1.176 30.617 29.460 -0.032 0.000 1.420 51 W HN -0.305 nan 8.180 nan 0.000 0.519 52 L N 2.323 123.704 121.223 0.263 0.000 2.341 52 L HA 0.760 5.099 4.340 -0.001 0.000 0.267 52 L C -0.636 176.331 176.870 0.161 0.000 1.009 52 L CA -1.528 53.418 54.840 0.176 0.000 0.819 52 L CB 1.456 43.573 42.059 0.098 0.000 1.323 52 L HN -0.006 nan 8.230 nan 0.000 0.425 53 V N 1.007 121.001 119.914 0.134 0.000 2.398 53 V HA 0.593 4.712 4.120 -0.001 0.000 0.286 53 V C -0.010 176.137 176.094 0.088 0.000 1.026 53 V CA 0.059 62.421 62.300 0.104 0.000 0.868 53 V CB 1.537 33.422 31.823 0.105 0.000 0.982 53 V HN 0.877 nan 8.190 nan 0.000 0.443 54 S N 2.996 118.731 115.700 0.057 0.000 2.840 54 S HA 0.884 5.354 4.470 -0.001 0.000 0.307 54 S C -0.732 173.871 174.600 0.005 0.000 1.180 54 S CA 0.013 58.244 58.200 0.051 0.000 0.846 54 S CB 1.837 65.094 63.200 0.094 0.000 1.233 54 S HN 1.029 nan 8.310 nan 0.000 0.548 55 A N 0.785 123.568 122.820 -0.062 0.000 2.276 55 A HA 0.731 5.051 4.320 -0.001 0.000 0.316 55 A C 1.101 178.493 177.584 -0.319 0.000 1.229 55 A CA 0.105 52.026 52.037 -0.193 0.000 0.851 55 A CB 0.512 19.371 19.000 -0.234 0.000 1.165 55 A HN 1.289 nan 8.150 nan 0.000 0.513 56 A N 1.643 124.205 122.820 -0.430 0.000 1.997 56 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 56 A C 1.834 178.922 177.584 -0.826 0.000 1.172 56 A CA 2.097 53.720 52.037 -0.690 0.000 0.645 56 A CB -1.050 17.221 19.000 -1.215 0.000 0.813 56 A HN 1.118 nan 8.150 nan 0.000 0.454 57 H N -1.848 116.737 119.070 -0.807 0.000 2.495 57 H HA -0.068 4.487 4.556 -0.001 0.000 0.287 57 H C 1.911 177.082 175.328 -0.261 0.000 1.033 57 H CA 1.378 57.140 56.048 -0.478 0.000 1.307 57 H CB -0.839 28.588 29.762 -0.559 0.000 1.401 57 H HN 0.436 nan 8.280 nan 0.000 0.555 58 C N 0.992 119.772 119.300 -0.867 0.000 2.419 58 C HA -0.010 4.450 4.460 -0.001 0.000 0.281 58 C C 0.700 175.315 174.990 -0.625 0.000 1.336 58 C CA 0.127 58.656 59.018 -0.815 0.000 1.770 58 C CB -1.278 25.719 27.740 -1.237 0.000 1.929 58 C HN 0.430 nan 8.230 nan 0.000 0.509 59 Y N 0.054 120.297 120.300 -0.094 0.000 2.519 59 Y HA 0.380 4.930 4.550 -0.001 0.000 0.324 59 Y C 0.383 176.344 175.900 0.101 0.000 1.214 59 Y CA -1.357 56.766 58.100 0.038 0.000 1.260 59 Y CB -0.064 38.333 38.460 -0.105 0.000 1.311 59 Y HN -0.143 nan 8.280 nan 0.000 0.505 60 D N 2.327 122.884 120.400 0.262 0.000 2.479 60 D HA -0.013 4.626 4.640 -0.001 0.000 0.257 60 D C -1.732 174.736 176.300 0.281 0.000 1.230 60 D CA -1.136 52.977 54.000 0.188 0.000 0.912 60 D CB 0.830 41.696 40.800 0.110 0.000 1.130 60 D HN 0.255 nan 8.370 nan 0.000 0.515 61 P HA -0.196 nan 4.420 nan 0.000 0.216 61 P C 1.328 178.745 177.300 0.195 0.000 1.154 61 P CA 1.946 65.159 63.100 0.188 0.000 0.865 61 P CB -0.142 31.583 31.700 0.041 0.000 0.789 62 T N -3.541 111.079 114.554 0.111 0.000 2.946 62 T HA -0.161 4.188 4.350 -0.001 0.000 0.271 62 T C 1.483 176.215 174.700 0.053 0.000 1.104 62 T CA 0.989 63.126 62.100 0.061 0.000 1.114 62 T CB -0.701 68.185 68.868 0.030 0.000 0.867 62 T HN 0.105 nan 8.240 nan 0.000 0.513 63 Q N -0.545 119.291 119.800 0.059 0.000 2.360 63 Q HA 0.218 4.557 4.340 -0.001 0.000 0.202 63 Q C -0.645 175.217 176.000 -0.230 0.000 0.915 63 Q CA 0.096 55.836 55.803 -0.106 0.000 0.943 63 Q CB 0.142 28.765 28.738 -0.192 0.000 1.064 63 Q HN 0.708 nan 8.270 nan 0.000 0.511 64 W N 0.071 121.383 121.300 0.021 0.000 2.781 64 W HA 0.442 5.101 4.660 -0.001 0.000 0.345 64 W C -0.245 176.267 176.519 -0.012 0.000 1.085 64 W CA -0.510 56.855 57.345 0.033 0.000 1.198 64 W CB 1.664 31.151 29.460 0.045 0.000 1.423 64 W HN -0.399 nan 8.180 nan 0.000 0.532 65 T N 1.843 116.558 114.554 0.268 0.000 2.928 65 T HA 0.625 4.974 4.350 -0.001 0.000 0.296 65 T C -0.747 173.928 174.700 -0.041 0.000 1.000 65 T CA -0.578 61.523 62.100 0.001 0.000 0.989 65 T CB 1.238 70.023 68.868 -0.138 0.000 1.005 65 T HN 0.486 nan 8.240 nan 0.000 0.442 66 A N 3.028 125.743 122.820 -0.175 0.000 2.290 66 A HA 0.808 5.128 4.320 -0.001 0.000 0.310 66 A C -0.916 176.447 177.584 -0.369 0.000 1.202 66 A CA -0.452 51.516 52.037 -0.115 0.000 0.837 66 A CB 0.048 19.019 19.000 -0.048 0.000 1.139 66 A HN 0.726 nan 8.150 nan 0.000 0.509 67 F N 2.139 122.087 119.950 -0.003 0.000 2.426 67 F HA 0.539 5.065 4.527 -0.001 0.000 0.348 67 F C -0.195 175.624 175.800 0.031 0.000 1.124 67 F CA -0.412 57.564 58.000 -0.041 0.000 1.008 67 F CB 1.604 40.512 39.000 -0.153 0.000 1.139 67 F HN 0.299 nan 8.300 nan 0.000 0.452 68 L N 1.796 123.125 121.223 0.175 0.000 2.334 68 L HA 0.705 5.044 4.340 -0.001 0.000 0.272 68 L C 0.880 177.856 176.870 0.176 0.000 1.020 68 L CA -0.413 54.530 54.840 0.173 0.000 0.812 68 L CB 1.648 43.783 42.059 0.127 0.000 1.264 68 L HN 0.807 nan 8.230 nan 0.000 0.439 69 G N 1.553 110.461 108.800 0.180 0.000 2.179 69 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.257 69 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.257 69 G C -0.286 174.726 174.900 0.187 0.000 1.010 69 G CA 0.092 45.286 45.100 0.158 0.000 0.736 69 G HN 0.427 nan 8.290 nan 0.000 0.513 70 L N -0.116 121.252 121.223 0.242 0.000 2.305 70 L HA 0.744 5.083 4.340 -0.001 0.000 0.281 70 L C 1.207 178.351 176.870 0.457 0.000 1.085 70 L CA -0.258 54.722 54.840 0.233 0.000 0.813 70 L CB 1.213 43.296 42.059 0.039 0.000 1.157 70 L HN 0.270 nan 8.230 nan 0.000 0.436 71 H N 1.925 121.154 119.070 0.265 0.000 2.379 71 H HA 0.274 4.829 4.556 -0.001 0.000 0.308 71 H C -0.418 175.157 175.328 0.412 0.000 1.047 71 H CA 0.754 56.991 56.048 0.316 0.000 1.371 71 H CB 0.585 30.441 29.762 0.157 0.000 1.449 71 H HN 0.654 nan 8.280 nan 0.000 0.564 72 D N -0.110 120.424 120.400 0.224 0.000 2.492 72 D HA 0.090 4.729 4.640 -0.001 0.000 0.248 72 D C 0.345 176.635 176.300 -0.017 0.000 1.101 72 D CA -0.346 53.715 54.000 0.102 0.000 0.840 72 D CB 1.638 42.493 40.800 0.090 0.000 1.209 72 D HN 0.181 nan 8.370 nan 0.000 0.524 73 Q N 1.337 121.074 119.800 -0.105 0.000 2.234 73 Q HA -0.112 4.228 4.340 -0.001 0.000 0.206 73 Q C 1.602 177.511 176.000 -0.151 0.000 0.980 73 Q CA 1.039 56.693 55.803 -0.248 0.000 0.869 73 Q CB -0.128 28.444 28.738 -0.276 0.000 0.912 73 Q HN 0.575 nan 8.270 nan 0.000 0.436 74 S N -1.058 114.598 115.700 -0.074 0.000 2.603 74 S HA 0.008 4.478 4.470 -0.001 0.000 0.220 74 S C 0.867 175.439 174.600 -0.047 0.000 0.967 74 S CA 0.097 58.267 58.200 -0.051 0.000 0.920 74 S CB 0.203 63.391 63.200 -0.019 0.000 0.773 74 S HN 0.227 nan 8.310 nan 0.000 0.529 75 Q N 0.842 120.610 119.800 -0.054 0.000 3.230 75 Q HA 0.324 4.663 4.340 -0.001 0.000 0.303 75 Q C -0.707 175.258 176.000 -0.059 0.000 0.884 75 Q CA -0.161 55.623 55.803 -0.032 0.000 0.859 75 Q CB 0.754 29.503 28.738 0.018 0.000 1.432 75 Q HN 0.360 nan 8.270 nan 0.000 0.403 76 R N 1.071 121.497 120.500 -0.123 0.000 4.609 76 R HA 0.452 4.791 4.340 -0.001 0.000 0.235 76 R C -0.240 176.034 176.300 -0.043 0.000 1.836 76 R CA 0.262 56.256 56.100 -0.176 0.000 1.564 76 R CB -0.031 30.003 30.300 -0.443 0.000 1.382 76 R HN 0.487 nan 8.270 nan 0.000 0.776 77 A N 1.622 124.455 122.820 0.022 0.000 2.435 77 A HA -0.086 4.233 4.320 -0.001 0.000 0.686 77 A C -2.426 175.178 177.584 0.034 0.000 0.138 77 A CA -1.247 50.808 52.037 0.030 0.000 0.024 77 A CB -1.020 18.006 19.000 0.043 0.000 3.974 77 A HN 0.361 nan 8.150 nan 0.000 0.548 78 P HA 0.411 nan 4.420 nan 0.000 0.268 78 P C 1.187 178.506 177.300 0.031 0.000 1.204 78 P CA 1.530 64.645 63.100 0.024 0.000 0.768 78 P CB 0.688 32.398 31.700 0.015 0.000 0.842 79 G N 1.347 110.168 108.800 0.035 0.000 2.241 79 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 79 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 79 G C 0.076 175.015 174.900 0.064 0.000 0.998 79 G CA 0.000 45.127 45.100 0.044 0.000 0.621 79 G HN 0.567 nan 8.290 nan 0.000 0.519 80 V N 1.264 121.221 119.914 0.073 0.000 2.715 80 V HA 0.473 4.593 4.120 -0.001 0.000 0.299 80 V C 0.537 176.689 176.094 0.096 0.000 1.054 80 V CA 0.473 62.835 62.300 0.103 0.000 1.077 80 V CB 1.512 33.403 31.823 0.112 0.000 0.972 80 V HN 0.465 nan 8.190 nan 0.000 0.484 81 Q N 2.878 122.740 119.800 0.102 0.000 2.321 81 Q HA 0.442 4.781 4.340 -0.001 0.000 0.270 81 Q C -0.761 175.239 176.000 0.000 0.000 1.032 81 Q CA -0.425 55.407 55.803 0.049 0.000 0.784 81 Q CB 2.712 31.474 28.738 0.039 0.000 1.264 81 Q HN 0.795 nan 8.270 nan 0.000 0.448 82 E N 2.613 122.766 120.200 -0.079 0.000 2.179 82 E HA 0.428 4.777 4.350 -0.001 0.000 0.275 82 E C -0.967 175.487 176.600 -0.243 0.000 0.945 82 E CA -0.712 55.514 56.400 -0.290 0.000 0.792 82 E CB 0.880 30.384 29.700 -0.326 0.000 1.125 82 E HN 0.291 nan 8.360 nan 0.000 0.397 83 R N 3.134 123.455 120.500 -0.299 0.000 2.564 83 R HA 0.392 4.732 4.340 -0.001 0.000 0.284 83 R C -0.533 175.654 176.300 -0.188 0.000 1.031 83 R CA -0.701 55.283 56.100 -0.192 0.000 0.904 83 R CB 1.583 31.799 30.300 -0.139 0.000 1.199 83 R HN 0.626 nan 8.270 nan 0.000 0.443 84 R N 1.573 121.991 120.500 -0.137 0.000 2.583 84 R HA 0.507 4.846 4.340 -0.001 0.000 0.268 84 R C 0.088 176.333 176.300 -0.092 0.000 1.101 84 R CA -0.691 55.353 56.100 -0.095 0.000 1.180 84 R CB 0.742 30.997 30.300 -0.074 0.000 1.128 84 R HN 0.314 nan 8.270 nan 0.000 0.568 85 L N 1.384 122.571 121.223 -0.059 0.000 2.322 85 L HA 0.303 4.642 4.340 -0.001 0.000 0.279 85 L C 1.222 178.032 176.870 -0.099 0.000 1.036 85 L CA -0.242 54.540 54.840 -0.096 0.000 0.807 85 L CB 1.582 43.597 42.059 -0.074 0.000 1.226 85 L HN 0.675 nan 8.230 nan 0.000 0.433 86 K N 2.532 122.841 120.400 -0.153 0.000 2.360 86 K HA 0.221 4.540 4.320 -0.001 0.000 0.196 86 K C 0.176 176.703 176.600 -0.121 0.000 1.049 86 K CA -0.029 56.179 56.287 -0.131 0.000 1.049 86 K CB 0.866 33.268 32.500 -0.162 0.000 0.881 86 K HN 0.695 nan 8.250 nan 0.000 0.542 87 R N 0.359 120.769 120.500 -0.150 0.000 2.728 87 R HA 0.287 4.626 4.340 -0.001 0.000 0.259 87 R C -1.972 174.254 176.300 -0.123 0.000 1.057 87 R CA -0.577 55.459 56.100 -0.108 0.000 0.908 87 R CB 0.853 31.103 30.300 -0.083 0.000 1.259 87 R HN 0.024 nan 8.270 nan 0.000 0.472 88 I N 4.671 125.184 120.570 -0.095 0.000 2.465 88 I HA 0.435 4.605 4.170 -0.001 0.000 0.291 88 I C -0.326 175.768 176.117 -0.038 0.000 1.014 88 I CA -0.968 60.245 61.300 -0.145 0.000 1.093 88 I CB 2.143 39.970 38.000 -0.288 0.000 1.267 88 I HN 0.455 nan 8.210 nan 0.000 0.431 89 I N 4.733 125.305 120.570 0.004 0.000 2.437 89 I HA 0.246 4.415 4.170 -0.001 0.000 0.279 89 I C -0.047 176.144 176.117 0.124 0.000 1.028 89 I CA -0.172 61.166 61.300 0.062 0.000 1.142 89 I CB 1.416 39.438 38.000 0.037 0.000 1.266 89 I HN 0.503 nan 8.210 nan 0.000 0.461 90 S N 4.211 119.973 115.700 0.104 0.000 2.565 90 S HA 0.166 4.636 4.470 -0.001 0.000 0.274 90 S C 0.088 174.796 174.600 0.181 0.000 1.309 90 S CA -0.349 57.914 58.200 0.104 0.000 1.043 90 S CB 0.438 63.670 63.200 0.053 0.000 0.939 90 S HN 0.448 nan 8.310 nan 0.000 0.504 91 H N 5.190 124.248 119.070 -0.020 0.000 3.070 91 H HA 0.017 4.573 4.556 -0.001 0.000 0.313 91 H C -1.513 173.751 175.328 -0.108 0.000 0.997 91 H CA -1.074 54.802 56.048 -0.286 0.000 1.438 91 H CB 0.898 30.256 29.762 -0.674 0.000 1.455 91 H HN 0.391 nan 8.280 nan 0.000 0.575 92 P HA -0.155 nan 4.420 nan 0.000 0.221 92 P C 0.748 178.105 177.300 0.096 0.000 1.145 92 P CA 1.046 64.033 63.100 -0.188 0.000 0.795 92 P CB 0.058 31.485 31.700 -0.455 0.000 0.775 93 F N -1.886 118.119 119.950 0.092 0.000 2.727 93 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 93 F C 1.067 176.945 175.800 0.129 0.000 1.097 93 F CA -2.045 55.917 58.000 -0.063 0.000 1.330 93 F CB -1.391 37.190 39.000 -0.699 0.000 1.084 93 F HN -0.199 nan 8.300 nan 0.000 0.578 94 F N 2.800 122.912 119.950 0.270 0.000 2.623 94 F HA 0.043 4.570 4.527 -0.000 0.000 0.383 94 F C 0.460 176.373 175.800 0.189 0.000 1.077 94 F CA 0.026 58.152 58.000 0.210 0.000 1.268 94 F CB 0.171 39.239 39.000 0.113 0.000 1.053 94 F HN -0.033 nan 8.300 nan 0.000 0.571 95 N N 5.489 123.824 118.700 -0.609 0.000 2.442 95 N HA 0.099 4.839 4.740 -0.001 0.000 0.274 95 N C -0.252 174.752 175.510 -0.842 0.000 1.002 95 N CA -0.433 52.293 53.050 -0.539 0.000 0.910 95 N CB 1.014 39.438 38.487 -0.104 0.000 1.244 95 N HN 0.750 nan 8.380 nan 0.000 0.492 96 D N 3.225 123.201 120.400 -0.706 0.000 2.328 96 D HA -0.075 4.564 4.640 -0.001 0.000 0.226 96 D C 0.982 177.356 176.300 0.124 0.000 1.066 96 D CA -0.055 53.759 54.000 -0.310 0.000 0.861 96 D CB -0.297 40.481 40.800 -0.037 0.000 0.912 96 D HN 0.491 nan 8.370 nan 0.000 0.521 97 F N 1.656 121.555 119.950 -0.085 0.000 2.317 97 F HA -0.013 4.513 4.527 -0.001 0.000 0.290 97 F C 2.208 177.953 175.800 -0.091 0.000 1.075 97 F CA 1.521 59.483 58.000 -0.063 0.000 1.380 97 F CB 0.344 39.300 39.000 -0.073 0.000 1.093 97 F HN 0.032 nan 8.300 nan 0.000 0.524 98 T N -3.943 110.577 114.554 -0.056 0.000 3.001 98 T HA 0.096 4.446 4.350 -0.001 0.000 0.251 98 T C 0.708 175.382 174.700 -0.044 0.000 1.040 98 T CA 0.128 62.128 62.100 -0.167 0.000 0.985 98 T CB -0.269 68.578 68.868 -0.036 0.000 1.011 98 T HN 0.189 nan 8.240 nan 0.000 0.509 99 F N 1.026 120.833 119.950 -0.238 0.000 2.914 99 F HA -0.125 4.401 4.527 -0.001 0.000 0.304 99 F C 0.367 176.254 175.800 0.145 0.000 0.712 99 F CA 0.235 58.214 58.000 -0.035 0.000 1.211 99 F CB -2.222 36.663 39.000 -0.193 0.000 1.515 99 F HN 0.329 nan 8.300 nan 0.000 0.350 100 D N -0.390 120.129 120.400 0.199 0.000 2.423 100 D HA 0.166 4.805 4.640 -0.001 0.000 0.238 100 D C 0.376 176.868 176.300 0.320 0.000 1.142 100 D CA 0.516 54.615 54.000 0.165 0.000 0.884 100 D CB 0.122 40.986 40.800 0.106 0.000 1.199 100 D HN 0.196 nan 8.370 nan 0.000 0.438 101 Y N 0.085 120.511 120.300 0.209 0.000 3.001 101 Y HA -0.263 4.287 4.550 -0.001 0.000 0.199 101 Y C 0.177 176.143 175.900 0.109 0.000 1.320 101 Y CA 0.501 58.669 58.100 0.115 0.000 0.974 101 Y CB -1.318 37.155 38.460 0.021 0.000 1.291 101 Y HN 0.334 nan 8.280 nan 0.000 0.465 102 D N 2.053 122.575 120.400 0.203 0.000 2.517 102 D HA 0.492 5.132 4.640 -0.001 0.000 0.220 102 D C -0.270 175.925 176.300 -0.174 0.000 1.158 102 D CA 0.139 54.184 54.000 0.074 0.000 0.992 102 D CB -0.062 40.849 40.800 0.186 0.000 1.058 102 D HN 0.464 nan 8.370 nan 0.000 0.516 103 I N 1.376 121.755 120.570 -0.318 0.000 2.775 103 I HA 0.651 4.821 4.170 -0.001 0.000 0.295 103 I C -1.735 174.277 176.117 -0.176 0.000 1.287 103 I CA -0.593 60.517 61.300 -0.316 0.000 1.029 103 I CB 1.705 39.320 38.000 -0.642 0.000 1.282 103 I HN 0.328 nan 8.210 nan 0.000 0.426 104 A N 6.993 129.790 122.820 -0.039 0.000 2.566 104 A HA 0.892 5.211 4.320 -0.001 0.000 0.292 104 A C -2.047 175.588 177.584 0.086 0.000 1.112 104 A CA -0.596 51.476 52.037 0.059 0.000 0.707 104 A CB 1.924 20.898 19.000 -0.044 0.000 1.302 104 A HN 0.588 nan 8.150 nan 0.000 0.409 105 L N 0.826 122.095 121.223 0.077 0.000 2.362 105 L HA 0.587 4.926 4.340 -0.001 0.000 0.275 105 L C -1.166 175.782 176.870 0.129 0.000 0.998 105 L CA -0.395 54.501 54.840 0.092 0.000 0.820 105 L CB 1.668 43.702 42.059 -0.042 0.000 1.270 105 L HN 0.563 nan 8.230 nan 0.000 0.415 106 L N 2.485 123.782 121.223 0.124 0.000 2.298 106 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 106 L C -0.139 176.659 176.870 -0.119 0.000 1.013 106 L CA -0.416 54.390 54.840 -0.057 0.000 0.824 106 L CB 1.845 43.776 42.059 -0.213 0.000 1.221 106 L HN 0.633 nan 8.230 nan 0.000 0.418 107 E N 4.123 124.058 120.200 -0.442 0.000 2.167 107 E HA 0.410 4.759 4.350 -0.001 0.000 0.284 107 E C -0.824 175.464 176.600 -0.521 0.000 1.016 107 E CA -0.649 55.176 56.400 -0.958 0.000 0.817 107 E CB 1.007 29.918 29.700 -1.316 0.000 1.080 107 E HN 0.495 nan 8.360 nan 0.000 0.397 108 L N 3.877 124.835 121.223 -0.442 0.000 2.436 108 L HA 0.125 4.464 4.340 -0.001 0.000 0.265 108 L C 1.553 178.269 176.870 -0.258 0.000 1.168 108 L CA -0.226 54.451 54.840 -0.273 0.000 0.815 108 L CB 0.536 42.478 42.059 -0.195 0.000 1.109 108 L HN 0.694 nan 8.230 nan 0.000 0.462 109 E N 0.832 120.923 120.200 -0.182 0.000 2.107 109 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 109 E C -0.114 176.406 176.600 -0.134 0.000 0.982 109 E CA 1.077 57.388 56.400 -0.149 0.000 0.809 109 E CB 0.308 29.941 29.700 -0.111 0.000 0.756 109 E HN 0.477 nan 8.360 nan 0.000 0.459 110 K N 0.594 120.918 120.400 -0.127 0.000 2.435 110 K HA 0.383 4.703 4.320 -0.001 0.000 0.251 110 K C -2.772 173.761 176.600 -0.113 0.000 0.954 110 K CA -2.168 54.054 56.287 -0.108 0.000 0.820 110 K CB 2.038 34.486 32.500 -0.087 0.000 1.292 110 K HN -0.210 nan 8.250 nan 0.000 0.436 111 P HA 0.046 nan 4.420 nan 0.000 0.272 111 P C -1.014 176.235 177.300 -0.086 0.000 1.223 111 P CA -0.257 62.780 63.100 -0.104 0.000 0.784 111 P CB 0.658 32.291 31.700 -0.111 0.000 0.923 112 A N 2.257 125.042 122.820 -0.059 0.000 2.425 112 A HA 0.174 4.494 4.320 -0.001 0.000 0.242 112 A C -0.030 177.498 177.584 -0.093 0.000 1.077 112 A CA -0.050 51.978 52.037 -0.014 0.000 0.781 112 A CB -0.194 18.862 19.000 0.094 0.000 1.020 112 A HN 0.550 nan 8.150 nan 0.000 0.494 113 E N 1.080 121.254 120.200 -0.043 0.000 2.114 113 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 113 E C -1.421 175.215 176.600 0.060 0.000 0.896 113 E CA -0.428 55.922 56.400 -0.083 0.000 0.750 113 E CB 0.893 30.566 29.700 -0.046 0.000 1.121 113 E HN 0.575 nan 8.360 nan 0.000 0.413 114 Y N 1.621 121.939 120.300 0.030 0.000 2.597 114 Y HA 0.177 4.726 4.550 -0.001 0.000 0.336 114 Y C 1.124 177.041 175.900 0.028 0.000 1.216 114 Y CA -0.541 57.581 58.100 0.037 0.000 1.463 114 Y CB 0.523 39.007 38.460 0.040 0.000 1.303 114 Y HN 0.500 nan 8.280 nan 0.000 0.576 115 S N -1.132 114.687 115.700 0.198 0.000 2.703 115 S HA 0.289 4.758 4.470 -0.001 0.000 0.273 115 S C 0.498 175.140 174.600 0.069 0.000 1.178 115 S CA -0.285 57.978 58.200 0.105 0.000 0.838 115 S CB 0.538 63.789 63.200 0.084 0.000 1.178 115 S HN 0.554 nan 8.310 nan 0.000 0.494 116 S N 0.273 115.994 115.700 0.036 0.000 2.500 116 S HA 0.015 4.485 4.470 -0.001 0.000 0.239 116 S C 1.279 175.875 174.600 -0.006 0.000 0.989 116 S CA 0.788 58.992 58.200 0.007 0.000 0.951 116 S CB -0.552 62.643 63.200 -0.009 0.000 0.759 116 S HN 0.597 nan 8.310 nan 0.000 0.523 117 M N 0.617 120.229 119.600 0.019 0.000 2.379 117 M HA 0.369 4.849 4.480 -0.001 0.000 0.265 117 M C -0.371 175.961 176.300 0.053 0.000 1.095 117 M CA 0.329 55.642 55.300 0.022 0.000 1.075 117 M CB 0.869 33.492 32.600 0.038 0.000 1.443 117 M HN 0.076 nan 8.290 nan 0.000 0.519 118 V N 1.810 121.776 119.914 0.087 0.000 2.380 118 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 118 V C -0.306 175.873 176.094 0.141 0.000 1.015 118 V CA -0.659 61.723 62.300 0.136 0.000 0.834 118 V CB 2.178 34.105 31.823 0.172 0.000 1.009 118 V HN 0.247 nan 8.190 nan 0.000 0.428 119 R N 5.752 126.304 120.500 0.087 0.000 2.574 119 R HA 0.555 4.895 4.340 -0.001 0.000 0.288 119 R C -3.110 173.207 176.300 0.029 0.000 1.004 119 R CA -1.757 54.313 56.100 -0.050 0.000 0.895 119 R CB 3.492 33.799 30.300 0.011 0.000 1.191 119 R HN 0.380 nan 8.270 nan 0.000 0.444 120 P HA 0.248 nan 4.420 nan 0.000 0.276 120 P C -0.667 176.614 177.300 -0.032 0.000 1.252 120 P CA -0.445 62.657 63.100 0.003 0.000 0.802 120 P CB 0.831 32.492 31.700 -0.065 0.000 1.035 121 I N -0.103 120.406 120.570 -0.102 0.000 2.562 121 I HA 0.281 4.450 4.170 -0.001 0.000 0.301 121 I C -0.275 175.698 176.117 -0.241 0.000 1.003 121 I CA -0.729 60.324 61.300 -0.412 0.000 1.127 121 I CB 1.510 38.999 38.000 -0.852 0.000 1.304 121 I HN 0.174 nan 8.210 nan 0.000 0.446 122 S N 6.857 122.388 115.700 -0.282 0.000 2.549 122 S HA 0.372 4.841 4.470 -0.001 0.000 0.279 122 S C -0.217 174.413 174.600 0.050 0.000 1.321 122 S CA -0.495 57.631 58.200 -0.123 0.000 1.054 122 S CB 0.516 63.574 63.200 -0.237 0.000 0.899 122 S HN 0.371 nan 8.310 nan 0.000 0.497 123 L N 4.777 126.068 121.223 0.115 0.000 2.326 123 L HA 0.370 4.709 4.340 -0.001 0.000 0.278 123 L C -2.102 174.904 176.870 0.226 0.000 1.092 123 L CA -2.106 52.826 54.840 0.152 0.000 0.810 123 L CB 0.399 42.523 42.059 0.108 0.000 1.153 123 L HN 0.369 nan 8.230 nan 0.000 0.439 124 P HA 0.093 nan 4.420 nan 0.000 0.275 124 P C -0.885 176.489 177.300 0.123 0.000 1.227 124 P CA -0.404 62.734 63.100 0.065 0.000 0.781 124 P CB 0.512 32.181 31.700 -0.051 0.000 0.906 125 D N 1.325 121.803 120.400 0.130 0.000 2.382 125 D HA 0.030 4.670 4.640 -0.001 0.000 0.240 125 D C 1.419 177.770 176.300 0.086 0.000 1.146 125 D CA 0.052 54.106 54.000 0.090 0.000 0.897 125 D CB 0.929 41.757 40.800 0.046 0.000 1.197 125 D HN 0.317 nan 8.370 nan 0.000 0.432 126 A N 1.596 124.455 122.820 0.066 0.000 2.042 126 A HA -0.218 4.101 4.320 -0.001 0.000 0.222 126 A C 1.954 179.559 177.584 0.035 0.000 1.167 126 A CA 2.178 54.247 52.037 0.053 0.000 0.649 126 A CB -0.406 18.616 19.000 0.038 0.000 0.809 126 A HN 0.541 nan 8.150 nan 0.000 0.457 127 S N -1.608 114.099 115.700 0.012 0.000 2.575 127 S HA 0.046 4.515 4.470 -0.001 0.000 0.215 127 S C 0.704 175.271 174.600 -0.055 0.000 0.966 127 S CA -0.353 57.832 58.200 -0.025 0.000 0.911 127 S CB -0.486 62.684 63.200 -0.050 0.000 0.780 127 S HN 0.583 nan 8.310 nan 0.000 0.514 128 H N 1.230 120.213 119.070 -0.145 0.000 2.815 128 H HA 0.430 4.986 4.556 -0.001 0.000 0.350 128 H C -0.882 174.264 175.328 -0.302 0.000 1.080 128 H CA 0.491 56.365 56.048 -0.289 0.000 1.433 128 H CB 0.949 30.503 29.762 -0.348 0.000 1.432 128 H HN 0.119 nan 8.280 nan 0.000 0.592 129 V N 6.628 126.429 119.914 -0.188 0.000 2.709 129 V HA 0.216 4.335 4.120 -0.001 0.000 0.308 129 V C -0.822 175.061 176.094 -0.352 0.000 1.062 129 V CA -0.621 61.582 62.300 -0.161 0.000 0.901 129 V CB 1.699 33.454 31.823 -0.112 0.000 1.003 129 V HN 0.565 nan 8.190 nan 0.000 0.425 130 F N 5.018 125.001 119.950 0.054 0.000 2.359 130 F HA 0.526 5.053 4.527 -0.001 0.000 0.369 130 F C -2.037 173.764 175.800 0.002 0.000 1.084 130 F CA -2.225 55.791 58.000 0.027 0.000 1.096 130 F CB 1.113 40.109 39.000 -0.007 0.000 1.335 130 F HN 0.321 nan 8.300 nan 0.000 0.457 131 P HA 0.133 nan 4.420 nan 0.000 0.269 131 P C -0.420 176.914 177.300 0.056 0.000 1.215 131 P CA -0.407 62.729 63.100 0.059 0.000 0.780 131 P CB 0.665 32.382 31.700 0.029 0.000 0.898 132 A N 1.905 124.744 122.820 0.031 0.000 2.524 132 A HA 0.425 4.744 4.320 -0.001 0.000 0.250 132 A C 1.470 179.061 177.584 0.012 0.000 1.078 132 A CA 0.841 52.886 52.037 0.014 0.000 0.761 132 A CB -1.387 17.617 19.000 0.008 0.000 1.012 132 A HN 0.881 nan 8.150 nan 0.000 0.500 133 G N 1.547 110.347 108.800 0.001 0.000 2.238 133 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 133 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 133 G C 0.456 175.361 174.900 0.007 0.000 0.996 133 G CA 0.339 45.443 45.100 0.006 0.000 0.632 133 G HN 0.936 nan 8.290 nan 0.000 0.503 134 K N 1.453 121.864 120.400 0.018 0.000 2.451 134 K HA 0.554 4.874 4.320 -0.001 0.000 0.280 134 K C 0.634 177.227 176.600 -0.012 0.000 1.020 134 K CA 0.368 56.677 56.287 0.038 0.000 1.008 134 K CB 0.447 33.007 32.500 0.100 0.000 0.917 134 K HN 0.576 nan 8.250 nan 0.000 0.478 135 A N 6.289 129.107 122.820 -0.003 0.000 2.302 135 A HA 0.454 4.773 4.320 -0.001 0.000 0.295 135 A C -0.045 177.488 177.584 -0.085 0.000 1.235 135 A CA -0.635 51.352 52.037 -0.084 0.000 0.876 135 A CB -0.274 18.695 19.000 -0.052 0.000 1.133 135 A HN 0.798 nan 8.150 nan 0.000 0.533 136 I N -2.426 118.000 120.570 -0.241 0.000 3.466 136 I HA 0.880 5.049 4.170 -0.001 0.000 0.311 136 I C -1.528 174.334 176.117 -0.425 0.000 1.155 136 I CA -1.583 59.635 61.300 -0.138 0.000 0.959 136 I CB 1.779 39.734 38.000 -0.075 0.000 1.332 136 I HN 0.571 nan 8.210 nan 0.000 0.483 137 W N 1.193 122.472 121.300 -0.035 0.000 2.819 137 W HA 0.739 5.398 4.660 -0.001 0.000 0.337 137 W C -0.917 175.479 176.519 -0.206 0.000 1.077 137 W CA -0.909 56.390 57.345 -0.076 0.000 1.226 137 W CB 1.802 31.297 29.460 0.058 0.000 1.419 137 W HN 0.286 nan 8.180 nan 0.000 0.502 138 V N 3.512 123.404 119.914 -0.037 0.000 2.513 138 V HA 0.844 4.963 4.120 -0.001 0.000 0.299 138 V C -0.428 175.543 176.094 -0.204 0.000 1.035 138 V CA -0.362 61.887 62.300 -0.085 0.000 0.889 138 V CB 1.608 33.429 31.823 -0.003 0.000 0.988 138 V HN 0.616 nan 8.190 nan 0.000 0.440 139 T N 2.610 117.003 114.554 -0.269 0.000 2.906 139 T HA 0.986 5.336 4.350 -0.001 0.000 0.295 139 T C -0.189 174.338 174.700 -0.289 0.000 1.075 139 T CA -0.234 61.604 62.100 -0.436 0.000 1.005 139 T CB 1.785 70.156 68.868 -0.828 0.000 1.136 139 T HN 1.614 nan 8.240 nan 0.000 0.498 140 G N -0.485 108.072 108.800 -0.405 0.000 2.313 140 G HA2 0.383 4.342 3.960 -0.001 0.000 0.296 140 G HA3 0.383 4.342 3.960 -0.001 0.000 0.296 140 G C -1.393 173.237 174.900 -0.450 0.000 1.356 140 G CA -0.844 44.084 45.100 -0.287 0.000 0.833 140 G HN 0.674 nan 8.290 nan 0.000 0.552 141 W N 1.157 122.357 121.300 -0.166 0.000 2.966 141 W HA 0.388 5.047 4.660 -0.001 0.000 0.406 141 W C 1.089 177.489 176.519 -0.197 0.000 1.027 141 W CA -0.118 57.039 57.345 -0.312 0.000 1.930 141 W CB 0.947 29.977 29.460 -0.717 0.000 1.144 141 W HN 0.819 nan 8.180 nan 0.000 0.626 142 G N -0.053 108.815 108.800 0.112 0.000 2.653 142 G HA2 0.056 4.015 3.960 -0.001 0.000 0.265 142 G HA3 0.056 4.015 3.960 -0.001 0.000 0.265 142 G C -0.327 174.643 174.900 0.116 0.000 1.237 142 G CA -0.455 44.700 45.100 0.093 0.000 0.946 142 G HN 0.265 nan 8.290 nan 0.000 0.522 143 H N -1.222 117.883 119.070 0.058 0.000 2.972 143 H HA 0.071 4.627 4.556 -0.001 0.000 0.343 143 H C 1.380 176.721 175.328 0.021 0.000 1.054 143 H CA 0.544 56.607 56.048 0.026 0.000 1.412 143 H CB 0.707 30.468 29.762 -0.001 0.000 1.385 143 H HN 0.526 nan 8.280 nan 0.000 0.600 144 T N -0.163 114.477 114.554 0.142 0.000 3.144 144 T HA 0.026 4.375 4.350 -0.001 0.000 0.249 144 T C 0.300 175.046 174.700 0.076 0.000 1.089 144 T CA -0.267 61.880 62.100 0.080 0.000 0.989 144 T CB -0.060 68.835 68.868 0.044 0.000 0.992 144 T HN 0.752 nan 8.240 nan 0.000 0.540 145 Q N -0.551 119.306 119.800 0.096 0.000 2.426 145 Q HA 0.394 4.734 4.340 -0.001 0.000 0.278 145 Q C -1.371 174.711 176.000 0.136 0.000 1.007 145 Q CA -1.354 54.511 55.803 0.102 0.000 0.850 145 Q CB 0.536 29.313 28.738 0.065 0.000 1.427 145 Q HN 0.196 nan 8.270 nan 0.000 0.391 146 Y N 1.874 122.217 120.300 0.071 0.000 2.810 146 Y HA 0.229 4.779 4.550 -0.001 0.000 0.332 146 Y C 1.430 177.371 175.900 0.069 0.000 1.243 146 Y CA 2.508 60.659 58.100 0.085 0.000 1.537 146 Y CB 0.350 38.843 38.460 0.054 0.000 1.265 146 Y HN 1.040 nan 8.280 nan 0.000 0.572 147 G N 3.471 111.829 108.800 -0.737 0.000 2.166 147 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.260 147 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.260 147 G C 0.450 175.143 174.900 -0.345 0.000 0.986 147 G CA 0.299 45.074 45.100 -0.541 0.000 0.683 147 G HN 1.263 nan 8.290 nan 0.000 0.527 151 G N 2.445 111.354 108.800 0.183 0.000 2.414 151 G HA2 0.517 4.477 3.960 -0.001 0.000 0.236 151 G HA3 0.517 4.477 3.960 -0.001 0.000 0.236 151 G C 0.649 175.620 174.900 0.118 0.000 1.293 151 G CA 0.037 45.279 45.100 0.237 0.000 0.869 151 G HN 1.308 nan 8.290 nan 0.000 0.556 152 A N 1.678 124.564 122.820 0.110 0.000 2.445 152 A HA 0.427 4.746 4.320 -0.001 0.000 0.242 152 A C 1.372 179.059 177.584 0.171 0.000 1.075 152 A CA -0.358 51.730 52.037 0.086 0.000 0.777 152 A CB 0.431 19.438 19.000 0.013 0.000 1.013 152 A HN 0.699 nan 8.150 nan 0.000 0.493 153 L N 1.651 122.946 121.223 0.120 0.000 2.145 153 L HA 0.081 4.421 4.340 -0.001 0.000 0.201 153 L C 0.280 177.279 176.870 0.215 0.000 1.075 153 L CA 0.392 55.312 54.840 0.133 0.000 0.773 153 L CB -0.306 41.781 42.059 0.047 0.000 0.936 153 L HN 0.532 nan 8.230 nan 0.000 0.451 154 I N 1.690 122.295 120.570 0.060 0.000 2.395 154 I HA 0.078 4.247 4.170 -0.001 0.000 0.289 154 I C 0.182 176.151 176.117 -0.247 0.000 1.023 154 I CA -0.794 60.442 61.300 -0.106 0.000 1.350 154 I CB 0.975 38.884 38.000 -0.150 0.000 1.409 154 I HN -0.043 nan 8.210 nan 0.000 0.507 155 L N 7.432 128.362 121.223 -0.489 0.000 2.640 155 L HA -0.091 4.248 4.340 -0.001 0.000 0.280 155 L C 0.377 176.930 176.870 -0.528 0.000 1.229 155 L CA 0.894 55.168 54.840 -0.944 0.000 0.919 155 L CB -0.125 41.433 42.059 -0.837 0.000 1.168 155 L HN 0.496 nan 8.230 nan 0.000 0.496 156 Q N 4.922 124.418 119.800 -0.507 0.000 2.205 156 Q HA 0.504 4.843 4.340 -0.001 0.000 0.249 156 Q C -0.650 175.167 176.000 -0.305 0.000 0.948 156 Q CA -0.447 55.189 55.803 -0.279 0.000 0.895 156 Q CB 1.643 30.270 28.738 -0.185 0.000 1.249 156 Q HN 0.685 nan 8.270 nan 0.000 0.458 157 K N -1.515 118.795 120.400 -0.150 0.000 2.501 157 K HA 0.810 5.130 4.320 -0.001 0.000 0.252 157 K C -0.759 175.900 176.600 0.098 0.000 0.934 157 K CA -1.019 55.194 56.287 -0.124 0.000 0.797 157 K CB 1.765 34.218 32.500 -0.078 0.000 1.270 157 K HN 0.555 nan 8.250 nan 0.000 0.431 158 G N 1.641 110.501 108.800 0.099 0.000 2.609 158 G HA2 0.269 4.228 3.960 -0.001 0.000 0.308 158 G HA3 0.269 4.228 3.960 -0.001 0.000 0.308 158 G C -1.517 173.294 174.900 -0.148 0.000 1.369 158 G CA -0.577 44.551 45.100 0.045 0.000 0.958 158 G HN 0.698 nan 8.290 nan 0.000 0.499 159 E N 2.181 122.136 120.200 -0.407 0.000 2.152 159 E HA 0.449 4.798 4.350 -0.001 0.000 0.285 159 E C 0.164 176.504 176.600 -0.434 0.000 1.043 159 E CA -0.442 55.418 56.400 -0.900 0.000 0.839 159 E CB 0.552 29.620 29.700 -1.054 0.000 1.069 159 E HN 0.535 nan 8.360 nan 0.000 0.399 160 I N 0.795 121.044 120.570 -0.534 0.000 2.934 160 I HA 0.611 4.781 4.170 -0.001 0.000 0.306 160 I C -0.737 175.057 176.117 -0.538 0.000 1.110 160 I CA -1.359 59.576 61.300 -0.609 0.000 1.019 160 I CB 2.171 39.876 38.000 -0.491 0.000 1.227 160 I HN 0.280 nan 8.210 nan 0.000 0.434 161 R N 2.692 122.822 120.500 -0.618 0.000 2.494 161 R HA 0.580 4.919 4.340 -0.001 0.000 0.305 161 R C -0.949 175.192 176.300 -0.264 0.000 0.959 161 R CA -1.000 54.900 56.100 -0.334 0.000 0.864 161 R CB 2.463 32.648 30.300 -0.191 0.000 1.159 161 R HN 0.500 nan 8.270 nan 0.000 0.446 162 V N 4.646 124.457 119.914 -0.173 0.000 2.843 162 V HA -0.083 4.036 4.120 -0.001 0.000 0.305 162 V C 0.637 176.681 176.094 -0.084 0.000 1.120 162 V CA 0.978 63.208 62.300 -0.116 0.000 1.254 162 V CB -0.035 31.761 31.823 -0.044 0.000 0.901 162 V HN 0.599 nan 8.190 nan 0.000 0.503 163 I N 3.419 123.947 120.570 -0.069 0.000 2.509 163 I HA 0.335 4.504 4.170 -0.001 0.000 0.293 163 I C 0.052 176.153 176.117 -0.026 0.000 1.020 163 I CA -0.861 60.411 61.300 -0.047 0.000 1.088 163 I CB 2.030 39.995 38.000 -0.058 0.000 1.267 163 I HN 0.853 nan 8.210 nan 0.000 0.430 164 N N 4.263 122.955 118.700 -0.014 0.000 2.454 164 N HA -0.065 4.674 4.740 -0.001 0.000 0.254 164 N C 0.567 176.073 175.510 -0.007 0.000 1.228 164 N CA -0.132 52.915 53.050 -0.005 0.000 0.900 164 N CB 0.770 39.257 38.487 -0.001 0.000 1.089 164 N HN 0.566 nan 8.380 nan 0.000 0.449 165 Q N 1.594 121.392 119.800 -0.002 0.000 2.234 165 Q HA -0.146 4.194 4.340 -0.001 0.000 0.206 165 Q C 1.118 177.116 176.000 -0.002 0.000 0.980 165 Q CA 1.975 57.777 55.803 -0.002 0.000 0.869 165 Q CB -0.313 28.427 28.738 0.003 0.000 0.912 165 Q HN 0.868 nan 8.270 nan 0.000 0.436 166 T N -0.842 113.711 114.554 -0.001 0.000 2.737 166 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 166 T C 1.667 176.365 174.700 -0.003 0.000 1.038 166 T CA 1.634 63.734 62.100 -0.001 0.000 1.144 166 T CB -0.500 68.368 68.868 -0.000 0.000 0.866 166 T HN 0.380 nan 8.240 nan 0.000 0.434 167 T N 1.302 115.853 114.554 -0.005 0.000 2.652 167 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 167 T C 2.246 176.939 174.700 -0.012 0.000 1.039 167 T CA 1.333 63.428 62.100 -0.007 0.000 1.153 167 T CB -0.940 67.923 68.868 -0.007 0.000 0.863 167 T HN 0.494 nan 8.240 nan 0.000 0.428 168 c N 1.656 120.245 118.600 -0.018 0.000 2.385 168 c HA -0.157 4.412 4.570 -0.001 0.000 0.275 168 c C 2.686 176.768 174.090 -0.014 0.000 1.207 168 c CA 1.339 57.652 56.329 -0.028 0.000 1.760 168 c CB -1.214 41.276 42.510 -0.033 0.000 2.051 168 c HN 0.611 nan 8.230 nan 0.000 0.467 169 E N -0.030 120.169 120.200 -0.002 0.000 2.110 169 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 169 E C 1.882 178.487 176.600 0.008 0.000 0.988 169 E CA 1.365 57.770 56.400 0.009 0.000 0.804 169 E CB -0.114 29.591 29.700 0.008 0.000 0.745 169 E HN 0.667 nan 8.360 nan 0.000 0.458 170 N N 0.553 119.254 118.700 0.002 0.000 2.109 170 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 170 N C 1.977 177.487 175.510 0.001 0.000 1.034 170 N CA 0.787 53.838 53.050 0.001 0.000 0.846 170 N CB -0.343 38.143 38.487 -0.001 0.000 1.010 170 N HN 0.116 nan 8.380 nan 0.000 0.425 171 L N 0.148 121.369 121.223 -0.004 0.000 2.081 171 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 171 L C 0.590 177.462 176.870 0.002 0.000 1.080 171 L CA 1.043 55.879 54.840 -0.007 0.000 0.754 171 L CB -0.338 41.709 42.059 -0.020 0.000 0.893 171 L HN 0.069 nan 8.230 nan 0.000 0.433 172 L N -0.016 121.216 121.223 0.015 0.000 2.784 172 L HA 0.342 4.681 4.340 -0.001 0.000 0.241 172 L C -2.362 174.543 176.870 0.058 0.000 1.352 172 L CA -1.740 53.132 54.840 0.053 0.000 0.911 172 L CB 0.497 42.610 42.059 0.091 0.000 1.227 172 L HN -0.172 nan 8.230 nan 0.000 0.501 173 P HA 0.014 nan 4.420 nan 0.000 0.264 173 P C 0.030 177.340 177.300 0.016 0.000 1.193 173 P CA 0.375 63.486 63.100 0.019 0.000 0.763 173 P CB 0.575 32.279 31.700 0.007 0.000 0.810 174 Q N 0.805 120.614 119.800 0.015 0.000 2.416 174 Q HA -0.247 4.092 4.340 -0.001 0.000 0.235 174 Q C 0.515 176.515 176.000 -0.001 0.000 0.773 174 Q CA 1.398 57.204 55.803 0.005 0.000 1.286 174 Q CB -2.131 26.602 28.738 -0.008 0.000 1.556 174 Q HN 0.697 nan 8.270 nan 0.000 0.650 175 Q N -0.846 118.977 119.800 0.037 0.000 2.280 175 Q HA 0.211 4.550 4.340 -0.001 0.000 0.244 175 Q C 0.369 176.475 176.000 0.177 0.000 0.847 175 Q CA -0.131 55.711 55.803 0.065 0.000 0.945 175 Q CB 0.959 29.774 28.738 0.128 0.000 1.115 175 Q HN 0.205 nan 8.270 nan 0.000 0.513 176 I N 2.325 122.978 120.570 0.139 0.000 2.365 176 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 176 I C 0.766 176.927 176.117 0.072 0.000 1.004 176 I CA 0.136 61.512 61.300 0.127 0.000 1.311 176 I CB 0.948 38.990 38.000 0.070 0.000 1.401 176 I HN 0.011 nan 8.210 nan 0.000 0.491 177 T N 3.135 117.728 114.554 0.065 0.000 2.926 177 T HA 0.519 4.868 4.350 -0.001 0.000 0.289 177 T C -2.176 172.517 174.700 -0.012 0.000 1.054 177 T CA -1.883 60.224 62.100 0.011 0.000 1.015 177 T CB 2.121 70.976 68.868 -0.022 0.000 1.167 177 T HN 0.222 nan 8.240 nan 0.000 0.526 178 P HA -0.027 nan 4.420 nan 0.000 0.217 178 P C 1.300 178.563 177.300 -0.062 0.000 1.148 178 P CA 0.820 63.892 63.100 -0.047 0.000 0.828 178 P CB 0.052 31.717 31.700 -0.058 0.000 0.783 179 R N -1.716 118.712 120.500 -0.120 0.000 2.237 179 R HA 0.095 4.434 4.340 -0.001 0.000 0.219 179 R C 1.104 177.425 176.300 0.036 0.000 1.080 179 R CA 0.764 56.811 56.100 -0.089 0.000 0.995 179 R CB -0.831 29.327 30.300 -0.237 0.000 0.875 179 R HN 0.310 nan 8.270 nan 0.000 0.462 180 M N -0.472 119.150 119.600 0.036 0.000 2.528 180 M HA 0.419 4.898 4.480 -0.001 0.000 0.318 180 M C -0.360 175.960 176.300 0.033 0.000 1.195 180 M CA -0.556 54.781 55.300 0.061 0.000 1.000 180 M CB 2.124 34.776 32.600 0.087 0.000 1.615 180 M HN -0.067 nan 8.290 nan 0.000 0.469 181 M N 1.145 120.762 119.600 0.028 0.000 2.378 181 M HA 0.483 4.962 4.480 -0.001 0.000 0.289 181 M C -2.014 174.290 176.300 0.006 0.000 1.136 181 M CA -0.575 54.734 55.300 0.014 0.000 0.917 181 M CB 1.776 34.387 32.600 0.019 0.000 1.669 181 M HN 0.808 nan 8.290 nan 0.000 0.461 182 c N 3.742 122.323 118.600 -0.033 0.000 2.452 182 c HA 0.726 5.295 4.570 -0.001 0.000 0.379 182 c C -0.118 173.951 174.090 -0.035 0.000 1.275 182 c CA -0.593 55.706 56.329 -0.050 0.000 2.056 182 c CB 0.275 42.730 42.510 -0.093 0.000 2.506 182 c HN 0.621 nan 8.230 nan 0.000 0.560 183 V N 3.643 123.559 119.914 0.003 0.000 2.501 183 V HA 0.330 4.450 4.120 -0.001 0.000 0.277 183 V C -0.577 175.422 176.094 -0.158 0.000 1.004 183 V CA -0.261 61.961 62.300 -0.130 0.000 0.862 183 V CB 0.026 31.655 31.823 -0.323 0.000 1.035 183 V HN 0.737 nan 8.190 nan 0.000 0.448 184 F N 2.814 122.737 119.950 -0.045 0.000 2.371 184 F HA 0.469 4.995 4.527 -0.001 0.000 0.329 184 F C 1.116 176.894 175.800 -0.036 0.000 1.107 184 F CA -0.844 57.131 58.000 -0.042 0.000 1.137 184 F CB 1.277 40.252 39.000 -0.043 0.000 1.214 184 F HN 0.297 nan 8.300 nan 0.000 0.536 185 L N 2.751 124.073 121.223 0.164 0.000 2.994 185 L HA 0.189 4.529 4.340 -0.001 0.000 0.256 185 L C 0.740 177.651 176.870 0.069 0.000 1.315 185 L CA 0.019 54.906 54.840 0.078 0.000 1.143 185 L CB -1.695 40.393 42.059 0.049 0.000 1.530 185 L HN 0.847 nan 8.230 nan 0.000 0.422 186 G N -2.235 106.626 108.800 0.102 0.000 2.827 186 G HA2 0.539 4.499 3.960 -0.001 0.000 0.202 186 G HA3 0.539 4.499 3.960 -0.001 0.000 0.202 186 G C 0.427 175.396 174.900 0.115 0.000 1.185 186 G CA 0.247 45.408 45.100 0.101 0.000 0.920 186 G HN 0.132 nan 8.290 nan 0.000 0.550 187 G N -1.768 107.075 108.800 0.072 0.000 2.900 187 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.223 187 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.223 187 G C 0.182 175.136 174.900 0.090 0.000 1.293 187 G CA 0.895 46.027 45.100 0.054 0.000 0.792 187 G HN 1.693 nan 8.290 nan 0.000 0.527 188 V N 1.619 121.638 119.914 0.175 0.000 2.487 188 V HA 0.763 4.883 4.120 -0.001 0.000 0.298 188 V C -0.612 175.551 176.094 0.114 0.000 1.028 188 V CA -0.051 62.346 62.300 0.161 0.000 0.860 188 V CB 1.749 33.723 31.823 0.251 0.000 0.991 188 V HN 0.630 nan 8.190 nan 0.000 0.427 189 D N 1.739 122.176 120.400 0.062 0.000 2.694 189 D HA 0.376 5.016 4.640 -0.001 0.000 0.260 189 D C -0.244 176.082 176.300 0.042 0.000 1.250 189 D CA -0.184 53.840 54.000 0.040 0.000 0.763 189 D CB 2.346 43.166 40.800 0.033 0.000 1.311 189 D HN 0.620 nan 8.370 nan 0.000 0.420 190 S N -0.053 115.674 115.700 0.046 0.000 2.596 190 S HA 0.591 5.060 4.470 -0.001 0.000 0.260 190 S C 0.256 174.871 174.600 0.024 0.000 1.336 190 S CA -0.319 57.900 58.200 0.031 0.000 0.993 190 S CB 1.017 64.219 63.200 0.003 0.000 0.923 190 S HN 0.659 nan 8.310 nan 0.000 0.567 191 c N -0.100 118.518 118.600 0.030 0.000 3.316 191 c HA 0.536 5.106 4.570 -0.001 0.000 0.360 191 c C -0.867 173.222 174.090 -0.002 0.000 1.560 191 c CA -0.521 55.833 56.329 0.041 0.000 1.229 191 c CB 1.172 43.727 42.510 0.077 0.000 1.823 191 c HN 1.074 nan 8.230 nan 0.000 0.440 192 Q N 0.675 120.429 119.800 -0.076 0.000 2.308 192 Q HA 0.393 4.732 4.340 -0.001 0.000 0.313 192 Q C 1.004 176.847 176.000 -0.261 0.000 1.075 192 Q CA 2.245 57.915 55.803 -0.222 0.000 0.995 192 Q CB -0.013 28.454 28.738 -0.451 0.000 1.107 192 Q HN 1.777 nan 8.270 nan 0.000 0.380 193 G N 3.975 112.738 108.800 -0.062 0.000 2.179 193 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 193 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 193 G C 0.344 175.379 174.900 0.226 0.000 0.977 193 G CA 0.296 45.442 45.100 0.077 0.000 0.641 193 G HN 0.715 nan 8.290 nan 0.000 0.533 194 D N 0.723 121.206 120.400 0.139 0.000 2.349 194 D HA 0.157 4.796 4.640 -0.001 0.000 0.215 194 D C 1.296 177.677 176.300 0.135 0.000 1.016 194 D CA 0.574 54.664 54.000 0.150 0.000 0.870 194 D CB 0.095 40.945 40.800 0.084 0.000 0.917 194 D HN 0.341 nan 8.370 nan 0.000 0.524 195 S N -0.133 115.642 115.700 0.125 0.000 2.702 195 S HA 0.220 4.690 4.470 -0.001 0.000 0.314 195 S C 1.555 176.172 174.600 0.028 0.000 1.244 195 S CA 0.913 59.182 58.200 0.115 0.000 1.058 195 S CB 0.488 63.785 63.200 0.163 0.000 0.783 195 S HN 0.510 nan 8.310 nan 0.000 0.503 196 G N 2.637 111.459 108.800 0.036 0.000 2.195 196 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.246 196 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.246 196 G C 0.469 175.421 174.900 0.086 0.000 0.984 196 G CA -0.010 45.095 45.100 0.008 0.000 0.633 196 G HN 1.115 nan 8.290 nan 0.000 0.525 197 G N 0.491 109.367 108.800 0.127 0.000 2.611 197 G HA2 0.568 4.528 3.960 -0.001 0.000 0.273 197 G HA3 0.568 4.528 3.960 -0.001 0.000 0.273 197 G C -2.189 172.806 174.900 0.159 0.000 1.305 197 G CA -0.212 44.984 45.100 0.159 0.000 1.010 197 G HN 0.349 nan 8.290 nan 0.000 0.509 198 P HA 0.254 nan 4.420 nan 0.000 0.296 198 P C -0.868 176.502 177.300 0.116 0.000 1.306 198 P CA -0.630 62.578 63.100 0.180 0.000 0.818 198 P CB 1.847 33.744 31.700 0.328 0.000 0.969 199 L N 3.311 124.559 121.223 0.041 0.000 2.282 199 L HA 0.321 4.660 4.340 -0.001 0.000 0.287 199 L C -0.320 176.533 176.870 -0.029 0.000 1.075 199 L CA 0.280 55.064 54.840 -0.094 0.000 0.839 199 L CB -0.067 41.796 42.059 -0.326 0.000 1.219 199 L HN 0.189 nan 8.230 nan 0.000 0.434 200 S N 2.905 118.686 115.700 0.135 0.000 2.480 200 S HA 0.422 4.891 4.470 -0.001 0.000 0.286 200 S C -0.043 174.747 174.600 0.317 0.000 1.180 200 S CA -0.481 57.888 58.200 0.282 0.000 1.075 200 S CB 1.279 64.880 63.200 0.668 0.000 0.996 200 S HN 0.677 nan 8.310 nan 0.000 0.487 201 S N 3.143 118.983 115.700 0.234 0.000 2.532 201 S HA 0.432 4.902 4.470 -0.001 0.000 0.318 201 S C -0.483 174.307 174.600 0.317 0.000 1.083 201 S CA -0.634 57.754 58.200 0.314 0.000 1.131 201 S CB -0.055 63.372 63.200 0.379 0.000 0.973 201 S HN 0.476 nan 8.310 nan 0.000 0.468 202 V N 6.277 126.391 119.914 0.334 0.000 2.432 202 V HA 0.407 4.526 4.120 -0.001 0.000 0.275 202 V C 0.627 176.854 176.094 0.222 0.000 1.043 202 V CA -0.483 61.940 62.300 0.204 0.000 0.925 202 V CB 1.220 33.118 31.823 0.125 0.000 0.985 202 V HN 0.786 nan 8.190 nan 0.000 0.466 203 E N 3.454 123.756 120.200 0.170 0.000 3.349 203 E HA 0.080 4.429 4.350 -0.001 0.000 0.412 203 E C 1.181 177.846 176.600 0.108 0.000 0.363 203 E CA 0.655 57.155 56.400 0.167 0.000 2.411 203 E CB -0.307 29.512 29.700 0.198 0.000 2.217 203 E HN 0.884 nan 8.360 nan 0.000 0.453 204 D N -0.272 120.157 120.400 0.049 0.000 2.987 204 D HA -0.286 4.353 4.640 -0.001 0.000 0.192 204 D C 0.999 177.305 176.300 0.009 0.000 1.174 204 D CA 2.993 57.012 54.000 0.031 0.000 0.925 204 D CB -1.361 39.465 40.800 0.044 0.000 0.967 204 D HN 0.738 nan 8.370 nan 0.000 0.376 205 G N -1.115 107.687 108.800 0.003 0.000 2.195 205 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.224 205 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.224 205 G C 0.293 175.148 174.900 -0.076 0.000 0.990 205 G CA 0.148 45.229 45.100 -0.033 0.000 0.639 205 G HN 0.736 nan 8.290 nan 0.000 0.514 206 R N 0.383 120.836 120.500 -0.077 0.000 2.623 206 R HA 0.513 4.853 4.340 -0.001 0.000 0.271 206 R C 0.247 176.389 176.300 -0.263 0.000 1.043 206 R CA 0.417 56.388 56.100 -0.214 0.000 1.083 206 R CB 0.455 30.636 30.300 -0.197 0.000 0.974 206 R HN 0.309 nan 8.270 nan 0.000 0.436 207 I N 3.647 123.922 120.570 -0.491 0.000 2.468 207 I HA 0.317 4.486 4.170 -0.001 0.000 0.285 207 I C -0.733 175.034 176.117 -0.584 0.000 1.039 207 I CA -0.492 60.562 61.300 -0.411 0.000 1.074 207 I CB 1.198 38.932 38.000 -0.443 0.000 1.228 207 I HN 0.429 nan 8.210 nan 0.000 0.436 208 F N 3.083 122.977 119.950 -0.094 0.000 2.546 208 F HA 0.380 4.906 4.527 -0.001 0.000 0.320 208 F C 0.575 176.313 175.800 -0.104 0.000 1.076 208 F CA -0.750 57.206 58.000 -0.074 0.000 0.928 208 F CB 1.902 40.926 39.000 0.039 0.000 1.189 208 F HN 0.416 nan 8.300 nan 0.000 0.465 209 Q N 2.080 121.922 119.800 0.071 0.000 2.389 209 Q HA 0.405 4.744 4.340 -0.001 0.000 0.244 209 Q C 0.524 176.480 176.000 -0.073 0.000 1.056 209 Q CA -0.241 55.552 55.803 -0.017 0.000 0.908 209 Q CB 1.340 30.068 28.738 -0.018 0.000 1.273 209 Q HN 0.922 nan 8.270 nan 0.000 0.471 210 A N 3.494 126.115 122.820 -0.332 0.000 1.933 210 A HA 0.171 4.491 4.320 -0.001 0.000 0.218 210 A C 0.899 178.228 177.584 -0.424 0.000 1.175 210 A CA 1.435 52.924 52.037 -0.914 0.000 0.628 210 A CB -0.048 18.050 19.000 -1.504 0.000 0.814 210 A HN 0.777 nan 8.150 nan 0.000 0.444 211 G N -3.158 105.508 108.800 -0.224 0.000 2.548 211 G HA2 0.478 4.437 3.960 -0.001 0.000 0.301 211 G HA3 0.478 4.437 3.960 -0.001 0.000 0.301 211 G C -1.659 173.266 174.900 0.042 0.000 1.349 211 G CA 0.042 45.103 45.100 -0.065 0.000 0.792 211 G HN 0.467 nan 8.290 nan 0.000 0.481 212 V N 0.559 120.548 119.914 0.125 0.000 2.448 212 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 212 V C 0.530 176.772 176.094 0.246 0.000 1.025 212 V CA -0.820 61.573 62.300 0.156 0.000 0.859 212 V CB 1.466 33.342 31.823 0.089 0.000 0.988 212 V HN 0.683 nan 8.190 nan 0.000 0.431 213 V N 3.886 123.956 119.914 0.260 0.000 2.555 213 V HA 0.010 4.130 4.120 -0.001 0.000 0.299 213 V C 1.130 177.278 176.094 0.090 0.000 1.012 213 V CA 1.417 63.791 62.300 0.124 0.000 1.180 213 V CB 0.327 32.229 31.823 0.131 0.000 0.887 213 V HN 1.117 nan 8.190 nan 0.000 0.476 214 S N 5.002 120.695 115.700 -0.011 0.000 3.334 214 S HA 0.382 4.852 4.470 -0.001 0.000 0.224 214 S C -0.140 174.680 174.600 0.368 0.000 0.959 214 S CA 0.140 58.475 58.200 0.224 0.000 0.815 214 S CB 0.645 63.977 63.200 0.220 0.000 0.861 214 S HN 0.920 nan 8.310 nan 0.000 0.596 215 W N 0.057 121.334 121.300 -0.038 0.000 2.989 215 W HA 0.619 5.279 4.660 -0.001 0.000 0.344 215 W C -0.830 175.588 176.519 -0.168 0.000 1.233 215 W CA -0.605 56.683 57.345 -0.096 0.000 1.187 215 W CB 0.346 29.701 29.460 -0.175 0.000 1.443 215 W HN 0.531 nan 8.180 nan 0.000 0.573 216 G N 0.651 109.495 108.800 0.074 0.000 2.677 216 G HA2 0.378 4.337 3.960 -0.001 0.000 0.291 216 G HA3 0.378 4.337 3.960 -0.001 0.000 0.291 216 G C -2.000 173.008 174.900 0.180 0.000 1.435 216 G CA -0.614 44.423 45.100 -0.105 0.000 0.826 216 G HN 0.491 nan 8.290 nan 0.000 0.491 220 c N 0.955 119.589 118.600 0.057 0.000 3.158 220 c HA 0.748 5.317 4.570 -0.001 0.000 0.228 220 c C -0.431 173.697 174.090 0.062 0.000 2.110 220 c CA -0.550 55.836 56.329 0.095 0.000 1.407 220 c CB -0.928 41.700 42.510 0.195 0.000 2.635 220 c HN 0.597 nan 8.230 nan 0.000 0.509 221 Q N 0.104 119.904 119.800 0.001 0.000 2.920 221 Q HA 0.138 4.477 4.340 -0.001 0.000 0.255 221 Q C -0.831 175.167 176.000 -0.003 0.000 0.976 221 Q CA -0.481 55.313 55.803 -0.014 0.000 0.862 221 Q CB 1.067 29.778 28.738 -0.045 0.000 1.952 221 Q HN 0.675 nan 8.270 nan 0.000 0.489 222 R N 1.885 122.383 120.500 -0.003 0.000 2.585 222 R HA 0.033 4.373 4.340 -0.001 0.000 0.275 222 R C 0.184 176.483 176.300 -0.003 0.000 1.018 222 R CA 0.808 56.910 56.100 0.003 0.000 1.072 222 R CB 0.175 30.474 30.300 -0.002 0.000 0.953 222 R HN 0.657 nan 8.270 nan 0.000 0.419 223 N N 1.947 120.650 118.700 0.005 0.000 2.713 223 N HA -0.210 4.529 4.740 -0.001 0.000 0.251 223 N C -1.150 174.349 175.510 -0.018 0.000 1.117 223 N CA 1.582 54.629 53.050 -0.004 0.000 0.770 223 N CB -0.615 37.868 38.487 -0.006 0.000 1.137 223 N HN 0.625 nan 8.380 nan 0.000 0.566 224 K N 0.429 120.816 120.400 -0.023 0.000 2.679 224 K HA 0.256 4.576 4.320 -0.001 0.000 0.188 224 K C -2.527 174.035 176.600 -0.062 0.000 1.055 224 K CA -1.060 55.200 56.287 -0.045 0.000 1.006 224 K CB 1.927 34.402 32.500 -0.041 0.000 1.317 224 K HN 0.025 nan 8.250 nan 0.000 0.584 225 P HA 0.086 nan 4.420 nan 0.000 0.282 225 P C 0.285 177.481 177.300 -0.173 0.000 1.249 225 P CA -0.279 62.763 63.100 -0.096 0.000 0.806 225 P CB 1.131 32.777 31.700 -0.091 0.000 0.984 226 G N 1.606 110.308 108.800 -0.164 0.000 2.464 226 G HA2 0.234 4.193 3.960 -0.001 0.000 0.231 226 G HA3 0.234 4.193 3.960 -0.001 0.000 0.231 226 G C -0.314 174.318 174.900 -0.445 0.000 1.267 226 G CA -0.187 44.712 45.100 -0.336 0.000 0.863 226 G HN 0.380 nan 8.290 nan 0.000 0.559 227 V N 2.057 121.498 119.914 -0.788 0.000 2.555 227 V HA 0.533 4.652 4.120 -0.001 0.000 0.302 227 V C -0.881 174.793 176.094 -0.700 0.000 1.038 227 V CA -0.679 61.187 62.300 -0.723 0.000 0.887 227 V CB 1.326 32.393 31.823 -1.260 0.000 0.991 227 V HN 0.645 nan 8.190 nan 0.000 0.434 228 Y N 0.529 120.714 120.300 -0.191 0.000 2.512 228 Y HA 0.526 5.076 4.550 -0.001 0.000 0.348 228 Y C 0.647 176.536 175.900 -0.018 0.000 0.990 228 Y CA -0.803 57.248 58.100 -0.082 0.000 1.033 228 Y CB 2.142 40.542 38.460 -0.099 0.000 1.259 228 Y HN 0.548 nan 8.280 nan 0.000 0.461 229 T N 3.206 117.861 114.554 0.169 0.000 2.884 229 T HA 0.300 4.649 4.350 -0.001 0.000 0.298 229 T C 0.059 174.857 174.700 0.163 0.000 0.998 229 T CA -0.668 61.526 62.100 0.156 0.000 1.124 229 T CB 0.141 69.073 68.868 0.107 0.000 0.931 229 T HN 0.360 nan 8.240 nan 0.000 0.531 230 R N 2.919 123.531 120.500 0.187 0.000 2.248 230 R HA 0.230 4.569 4.340 -0.001 0.000 0.328 230 R C 1.356 177.820 176.300 0.273 0.000 1.067 230 R CA -0.393 55.804 56.100 0.162 0.000 0.924 230 R CB 0.421 30.793 30.300 0.119 0.000 1.013 230 R HN 0.629 nan 8.270 nan 0.000 0.454 231 L N 5.056 126.403 121.223 0.207 0.000 2.046 231 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 231 L C -0.742 176.292 176.870 0.274 0.000 1.077 231 L CA 1.451 56.451 54.840 0.266 0.000 0.747 231 L CB -0.710 41.444 42.059 0.158 0.000 0.896 231 L HN 0.479 nan 8.230 nan 0.000 0.432 232 P HA -0.203 nan 4.420 nan 0.000 0.216 232 P C 1.813 179.167 177.300 0.091 0.000 1.150 232 P CA 1.340 64.534 63.100 0.156 0.000 0.843 232 P CB 0.012 31.805 31.700 0.155 0.000 0.787 233 L N -3.004 118.224 121.223 0.008 0.000 2.261 233 L HA -0.145 4.194 4.340 -0.001 0.000 0.216 233 L C 1.395 178.052 176.870 -0.354 0.000 1.114 233 L CA 1.301 55.994 54.840 -0.245 0.000 0.777 233 L CB -0.691 41.064 42.059 -0.506 0.000 0.910 233 L HN -0.033 nan 8.230 nan 0.000 0.440 234 F N -1.785 118.258 119.950 0.156 0.000 2.654 234 F HA 0.168 4.694 4.527 -0.001 0.000 0.303 234 F C 2.023 177.982 175.800 0.266 0.000 1.099 234 F CA -0.370 57.780 58.000 0.249 0.000 1.270 234 F CB -0.039 39.121 39.000 0.266 0.000 1.024 234 F HN -0.192 nan 8.300 nan 0.000 0.548 235 R N 1.392 122.059 120.500 0.279 0.000 2.082 235 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 235 R C 1.547 177.944 176.300 0.163 0.000 1.136 235 R CA 2.191 58.407 56.100 0.193 0.000 0.935 235 R CB -0.765 29.612 30.300 0.129 0.000 0.842 235 R HN 0.105 nan 8.270 nan 0.000 0.430 236 D N -1.197 119.297 120.400 0.156 0.000 2.104 236 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 236 D C 1.536 177.925 176.300 0.149 0.000 0.994 236 D CA 1.414 55.486 54.000 0.120 0.000 0.830 236 D CB -0.542 40.324 40.800 0.110 0.000 0.959 236 D HN 0.373 nan 8.370 nan 0.000 0.452 237 W N 1.378 122.721 121.300 0.072 0.000 2.358 237 W HA -0.123 4.537 4.660 -0.001 0.000 0.303 237 W C 1.923 178.441 176.519 -0.002 0.000 1.208 237 W CA 1.264 58.647 57.345 0.064 0.000 1.274 237 W CB -0.367 29.225 29.460 0.221 0.000 1.138 237 W HN -0.084 nan 8.180 nan 0.000 0.515 238 I N 0.767 121.339 120.570 0.004 0.000 2.264 238 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 238 I C 2.376 178.268 176.117 -0.374 0.000 1.111 238 I CA 1.733 62.841 61.300 -0.320 0.000 1.382 238 I CB -0.752 37.207 38.000 -0.069 0.000 1.060 238 I HN -0.077 nan 8.210 nan 0.000 0.418 239 K N 1.441 121.726 120.400 -0.191 0.000 2.026 239 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 239 K C 1.934 178.396 176.600 -0.230 0.000 1.048 239 K CA 1.614 57.796 56.287 -0.174 0.000 0.929 239 K CB -0.140 32.316 32.500 -0.072 0.000 0.713 239 K HN 0.278 nan 8.250 nan 0.000 0.439 240 E N -0.121 119.942 120.200 -0.227 0.000 2.085 240 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 240 E C 1.681 178.088 176.600 -0.321 0.000 0.994 240 E CA 1.263 57.531 56.400 -0.221 0.000 0.801 240 E CB -0.090 29.504 29.700 -0.177 0.000 0.743 240 E HN 0.393 nan 8.360 nan 0.000 0.453 241 N N -0.417 117.967 118.700 -0.528 0.000 2.376 241 N HA -0.065 4.675 4.740 -0.001 0.000 0.177 241 N C 1.766 176.896 175.510 -0.633 0.000 1.024 241 N CA 1.618 54.306 53.050 -0.603 0.000 0.893 241 N CB 0.390 38.329 38.487 -0.914 0.000 0.980 241 N HN 0.240 nan 8.380 nan 0.000 0.439 242 T N -4.262 109.855 114.554 -0.728 0.000 2.958 242 T HA 0.297 4.646 4.350 -0.001 0.000 0.256 242 T C 1.382 175.830 174.700 -0.419 0.000 0.983 242 T CA 0.741 62.278 62.100 -0.938 0.000 0.924 242 T CB 0.767 68.597 68.868 -1.730 0.000 1.136 242 T HN 0.171 nan 8.240 nan 0.000 0.506 243 G N 1.201 109.832 108.800 -0.281 0.000 2.189 243 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 243 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 243 G C 0.191 175.029 174.900 -0.104 0.000 0.975 243 G CA 0.341 45.361 45.100 -0.134 0.000 0.644 243 G HN 0.744 nan 8.290 nan 0.000 0.537 244 V N 0.000 119.811 119.914 -0.172 0.000 2.409 244 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 244 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 244 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556