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 1aym_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRIIQITRG DSTITSQDVA NAVVGYGVWP HYLTPQDATA IDKPTQPDTS DATA SEQUENCE SNRFYTLDSK MWNSTSKGWW WKLPDALKDM GIFGENMFYH FLGRSGYTVH DATA SEQUENCE VQCNASKFHQ GTLLVVMIPE HQLATVNKGN VNAGYKYTHP GEAGREVGTQ DATA SEQUENCE VENEKQPSDD NWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMVRHNNW SLVIIPVCQL QSNNISNIVP ITVSISPMCA EFSGARAKTV DATA SEQUENCE VQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 0.005 0.000 1.055 10 S CA 0.000 58.202 58.200 0.003 0.000 1.107 10 S CB 0.000 63.202 63.200 0.004 0.000 0.593 11 D N 2.262 122.667 120.400 0.007 0.000 2.349 11 D HA 0.031 4.671 4.640 -0.000 0.000 0.224 11 D C 1.149 177.457 176.300 0.013 0.000 1.029 11 D CA -0.001 54.005 54.000 0.010 0.000 0.879 11 D CB 0.065 40.871 40.800 0.010 0.000 0.906 11 D HN 0.339 nan 8.370 nan 0.000 0.528 12 R N 0.301 120.808 120.500 0.012 0.000 2.254 12 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 12 R C 0.928 177.238 176.300 0.016 0.000 0.957 12 R CA -0.102 56.007 56.100 0.015 0.000 1.024 12 R CB 0.513 30.821 30.300 0.012 0.000 0.952 12 R HN 0.300 nan 8.270 nan 0.000 0.484 13 I N 1.039 121.616 120.570 0.012 0.000 2.488 13 I HA 0.380 4.550 4.170 -0.000 0.000 0.299 13 I C -0.097 176.026 176.117 0.009 0.000 0.984 13 I CA -0.739 60.566 61.300 0.008 0.000 1.250 13 I CB 1.714 39.715 38.000 0.002 0.000 1.389 13 I HN -0.148 nan 8.210 nan 0.000 0.488 14 I N 4.235 124.806 120.570 0.002 0.000 2.752 14 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 14 I C -1.436 174.659 176.117 -0.037 0.000 1.219 14 I CA -0.341 60.956 61.300 -0.005 0.000 1.030 14 I CB 2.342 40.348 38.000 0.010 0.000 1.259 14 I HN 0.617 nan 8.210 nan 0.000 0.423 15 Q N 7.468 127.248 119.800 -0.032 0.000 2.292 15 Q HA 0.603 4.943 4.340 -0.000 0.000 0.270 15 Q C -2.043 173.943 176.000 -0.024 0.000 1.024 15 Q CA -0.646 55.128 55.803 -0.047 0.000 0.768 15 Q CB 2.047 30.769 28.738 -0.028 0.000 1.250 15 Q HN 0.625 nan 8.270 nan 0.000 0.447 16 I N 3.066 123.613 120.570 -0.039 0.000 2.410 16 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 16 I C -0.634 175.559 176.117 0.126 0.000 1.009 16 I CA -0.637 60.701 61.300 0.064 0.000 1.111 16 I CB 2.198 40.268 38.000 0.117 0.000 1.262 16 I HN 0.490 nan 8.210 nan 0.000 0.443 17 T N 6.196 120.814 114.554 0.107 0.000 2.779 17 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 17 T C -0.265 174.474 174.700 0.064 0.000 0.987 17 T CA -0.775 61.379 62.100 0.090 0.000 0.966 17 T CB 0.962 69.855 68.868 0.041 0.000 0.933 17 T HN 0.355 nan 8.240 nan 0.000 0.442 18 R N 2.412 122.937 120.500 0.042 0.000 2.500 18 R HA 0.569 4.909 4.340 -0.000 0.000 0.299 18 R C 0.841 177.099 176.300 -0.069 0.000 1.038 18 R CA -0.264 55.783 56.100 -0.088 0.000 0.903 18 R CB 1.345 31.437 30.300 -0.348 0.000 1.177 18 R HN 0.966 nan 8.270 nan 0.000 0.455 19 G N 3.416 112.187 108.800 -0.049 0.000 2.596 19 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.304 19 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.304 19 G C 0.110 175.002 174.900 -0.013 0.000 1.189 19 G CA 0.618 45.698 45.100 -0.033 0.000 0.986 19 G HN 0.599 nan 8.290 nan 0.000 0.548 20 D N 1.598 121.988 120.400 -0.016 0.000 2.358 20 D HA 0.330 4.970 4.640 -0.000 0.000 0.224 20 D C 0.961 177.264 176.300 0.006 0.000 1.123 20 D CA 0.985 54.984 54.000 -0.002 0.000 0.833 20 D CB 0.299 41.099 40.800 0.001 0.000 0.946 20 D HN 0.668 nan 8.370 nan 0.000 0.505 21 S N -0.543 115.171 115.700 0.023 0.000 2.503 21 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 21 S C -0.166 174.489 174.600 0.092 0.000 1.087 21 S CA -0.560 57.677 58.200 0.062 0.000 1.042 21 S CB 2.641 65.914 63.200 0.123 0.000 1.043 21 S HN -0.173 nan 8.310 nan 0.000 0.489 22 T N 3.029 117.596 114.554 0.023 0.000 2.879 22 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 22 T C -0.653 173.973 174.700 -0.125 0.000 0.993 22 T CA -0.433 61.659 62.100 -0.014 0.000 0.975 22 T CB 0.529 69.386 68.868 -0.019 0.000 0.981 22 T HN 0.652 nan 8.240 nan 0.000 0.439 23 I N 3.399 123.830 120.570 -0.232 0.000 2.493 23 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 23 I C 0.502 176.440 176.117 -0.299 0.000 0.998 23 I CA -0.746 60.317 61.300 -0.395 0.000 1.137 23 I CB 2.201 39.689 38.000 -0.853 0.000 1.310 23 I HN 0.667 nan 8.210 nan 0.000 0.445 24 T N 1.218 115.637 114.554 -0.225 0.000 2.916 24 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 24 T C -0.676 173.977 174.700 -0.078 0.000 1.055 24 T CA -0.857 61.162 62.100 -0.136 0.000 1.009 24 T CB 2.056 70.878 68.868 -0.077 0.000 1.118 24 T HN 0.530 nan 8.240 nan 0.000 0.497 25 S N 0.014 115.698 115.700 -0.027 0.000 2.562 25 S HA 0.315 4.785 4.470 -0.000 0.000 0.274 25 S C -0.373 174.237 174.600 0.016 0.000 1.160 25 S CA -0.635 57.583 58.200 0.030 0.000 0.933 25 S CB 1.790 65.058 63.200 0.113 0.000 1.100 25 S HN 0.784 nan 8.310 nan 0.000 0.468 26 Q N 1.819 121.627 119.800 0.014 0.000 2.247 26 Q HA 0.274 4.614 4.340 -0.000 0.000 0.204 26 Q C -0.797 175.212 176.000 0.015 0.000 0.872 26 Q CA 0.110 55.919 55.803 0.010 0.000 0.951 26 Q CB 0.450 29.191 28.738 0.005 0.000 1.099 26 Q HN 0.554 nan 8.270 nan 0.000 0.501 27 D N 1.281 121.694 120.400 0.021 0.000 2.586 27 D HA 0.146 4.786 4.640 -0.000 0.000 0.254 27 D C -0.830 175.487 176.300 0.029 0.000 1.248 27 D CA 0.054 54.067 54.000 0.022 0.000 0.843 27 D CB 1.609 42.420 40.800 0.019 0.000 1.332 27 D HN -0.013 nan 8.370 nan 0.000 0.523 28 V N -1.472 118.461 119.914 0.032 0.000 3.093 28 V HA 0.942 5.062 4.120 -0.000 0.000 0.320 28 V C 0.173 176.287 176.094 0.033 0.000 1.093 28 V CA -0.727 61.596 62.300 0.038 0.000 1.016 28 V CB 1.949 33.803 31.823 0.051 0.000 1.096 28 V HN 0.274 nan 8.190 nan 0.000 0.452 29 A N 1.836 124.676 122.820 0.033 0.000 3.201 29 A HA 0.515 4.835 4.320 -0.000 0.000 0.312 29 A C 0.328 177.928 177.584 0.026 0.000 1.011 29 A CA 0.182 52.239 52.037 0.034 0.000 0.987 29 A CB -1.353 17.675 19.000 0.047 0.000 1.060 29 A HN 1.387 nan 8.150 nan 0.000 0.505 30 N N -0.788 117.928 118.700 0.027 0.000 3.558 30 N HA -0.105 4.635 4.740 -0.000 0.000 0.226 30 N C -0.171 175.355 175.510 0.027 0.000 0.886 30 N CA 0.585 53.650 53.050 0.026 0.000 0.948 30 N CB -0.727 37.771 38.487 0.019 0.000 0.896 30 N HN 1.419 nan 8.380 nan 0.000 0.604 31 A N -0.485 122.349 122.820 0.024 0.000 2.572 31 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 31 A C -1.192 176.391 177.584 -0.002 0.000 1.072 31 A CA -0.394 51.655 52.037 0.020 0.000 0.691 31 A CB 1.939 20.974 19.000 0.057 0.000 1.291 31 A HN 0.431 nan 8.150 nan 0.000 0.404 32 V N 1.343 121.232 119.914 -0.042 0.000 2.459 32 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 32 V C -0.499 175.549 176.094 -0.077 0.000 1.029 32 V CA -0.484 61.773 62.300 -0.072 0.000 0.874 32 V CB 1.695 33.434 31.823 -0.141 0.000 0.985 32 V HN 0.668 nan 8.190 nan 0.000 0.438 33 V N 4.289 124.183 119.914 -0.034 0.000 2.311 33 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 33 V C 0.998 177.056 176.094 -0.061 0.000 1.022 33 V CA -0.547 61.735 62.300 -0.030 0.000 0.830 33 V CB 1.240 33.140 31.823 0.129 0.000 1.012 33 V HN 1.006 nan 8.190 nan 0.000 0.452 34 G N 3.978 112.686 108.800 -0.153 0.000 2.150 34 G HA2 0.081 4.041 3.960 -0.000 0.000 0.250 34 G HA3 0.081 4.041 3.960 -0.000 0.000 0.250 34 G C 0.128 175.017 174.900 -0.017 0.000 1.179 34 G CA 0.386 45.359 45.100 -0.212 0.000 0.934 34 G HN 0.886 nan 8.290 nan 0.000 0.453 35 Y N -0.186 120.187 120.300 0.121 0.000 4.538 35 Y HA -0.291 4.259 4.550 -0.000 0.000 0.225 35 Y C 2.113 178.076 175.900 0.105 0.000 1.074 35 Y CA 1.470 59.644 58.100 0.122 0.000 1.942 35 Y CB -1.577 36.974 38.460 0.151 0.000 1.618 35 Y HN 1.820 nan 8.280 nan 0.000 0.642 36 G N -1.345 107.562 108.800 0.178 0.000 2.166 36 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 36 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 36 G C -0.139 174.876 174.900 0.192 0.000 0.986 36 G CA 0.210 45.407 45.100 0.161 0.000 0.683 36 G HN 0.705 nan 8.290 nan 0.000 0.527 37 V N 1.084 121.131 119.914 0.222 0.000 2.384 37 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 37 V C 0.377 176.630 176.094 0.264 0.000 1.020 37 V CA -1.176 61.273 62.300 0.248 0.000 0.850 37 V CB 1.622 33.604 31.823 0.265 0.000 0.987 37 V HN 0.320 nan 8.190 nan 0.000 0.436 38 W N 7.648 129.011 121.300 0.105 0.000 2.272 38 W HA 0.336 4.996 4.660 0.000 0.000 0.318 38 W C -2.223 174.386 176.519 0.150 0.000 1.255 38 W CA -2.053 55.338 57.345 0.077 0.000 1.200 38 W CB 1.737 31.219 29.460 0.038 0.000 1.170 38 W HN 0.375 nan 8.180 nan 0.000 0.549 39 P HA -0.042 nan 4.420 nan 0.000 0.266 39 P C -0.772 176.560 177.300 0.053 0.000 1.195 39 P CA 1.060 64.078 63.100 -0.136 0.000 0.768 39 P CB 0.715 32.193 31.700 -0.371 0.000 0.838 40 H N -0.333 118.686 119.070 -0.086 0.000 3.037 40 H HA 0.316 4.872 4.556 -0.000 0.000 0.355 40 H C -0.845 174.392 175.328 -0.151 0.000 1.263 40 H CA -0.838 55.154 56.048 -0.094 0.000 1.129 40 H CB -0.121 29.666 29.762 0.040 0.000 1.861 40 H HN 0.192 nan 8.280 nan 0.000 0.546 41 Y N 0.606 120.934 120.300 0.046 0.000 2.426 41 Y HA 0.104 4.654 4.550 -0.000 0.000 0.344 41 Y C 0.982 176.878 175.900 -0.007 0.000 1.256 41 Y CA -0.299 57.775 58.100 -0.043 0.000 1.451 41 Y CB 0.359 38.808 38.460 -0.018 0.000 1.342 41 Y HN 0.470 nan 8.280 nan 0.000 0.600 42 L N 2.988 124.281 121.223 0.116 0.000 2.455 42 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 42 L C 0.421 177.342 176.870 0.086 0.000 1.174 42 L CA -0.047 54.824 54.840 0.053 0.000 0.869 42 L CB -0.013 42.023 42.059 -0.038 0.000 1.130 42 L HN 0.772 nan 8.230 nan 0.000 0.474 43 T N 3.153 117.765 114.554 0.098 0.000 2.913 43 T HA 0.444 4.794 4.350 -0.000 0.000 0.287 43 T C -1.713 173.013 174.700 0.043 0.000 1.008 43 T CA -1.448 60.697 62.100 0.075 0.000 1.067 43 T CB 1.039 69.957 68.868 0.082 0.000 0.996 43 T HN 0.616 nan 8.240 nan 0.000 0.513 44 P HA -0.152 nan 4.420 nan 0.000 0.222 44 P C 1.373 178.686 177.300 0.022 0.000 1.147 44 P CA 1.003 64.115 63.100 0.019 0.000 0.790 44 P CB 0.126 31.834 31.700 0.013 0.000 0.780 45 Q N -0.256 119.561 119.800 0.028 0.000 2.172 45 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 45 Q C 0.876 176.895 176.000 0.032 0.000 0.964 45 Q CA 1.220 57.039 55.803 0.028 0.000 0.855 45 Q CB -0.791 27.964 28.738 0.029 0.000 0.918 45 Q HN 0.277 nan 8.270 nan 0.000 0.444 46 D N 0.784 121.207 120.400 0.039 0.000 2.389 46 D HA 0.256 4.896 4.640 -0.000 0.000 0.206 46 D C 0.210 176.529 176.300 0.032 0.000 1.055 46 D CA 0.254 54.279 54.000 0.042 0.000 0.856 46 D CB 0.348 41.185 40.800 0.061 0.000 0.957 46 D HN 0.259 nan 8.370 nan 0.000 0.509 47 A N -0.024 122.810 122.820 0.023 0.000 2.425 47 A HA 0.368 4.688 4.320 -0.000 0.000 0.242 47 A C 1.298 178.892 177.584 0.017 0.000 1.077 47 A CA 0.368 52.412 52.037 0.012 0.000 0.781 47 A CB 0.849 19.852 19.000 0.005 0.000 1.020 47 A HN 0.084 nan 8.150 nan 0.000 0.494 48 T N -0.308 114.256 114.554 0.016 0.000 3.250 48 T HA 0.399 4.749 4.350 -0.000 0.000 0.265 48 T C 0.848 175.566 174.700 0.030 0.000 0.973 48 T CA 0.864 62.979 62.100 0.025 0.000 1.040 48 T CB -0.531 68.356 68.868 0.032 0.000 1.167 48 T HN 1.352 nan 8.240 nan 0.000 0.471 49 A N 2.163 125.000 122.820 0.029 0.000 2.488 49 A HA 0.471 4.791 4.320 -0.000 0.000 0.249 49 A C 1.269 178.872 177.584 0.032 0.000 1.083 49 A CA -0.077 51.986 52.037 0.043 0.000 0.768 49 A CB -0.461 18.564 19.000 0.043 0.000 1.017 49 A HN 0.756 nan 8.150 nan 0.000 0.496 50 I N -0.009 120.584 120.570 0.038 0.000 3.728 50 I HA 0.117 4.287 4.170 -0.000 0.000 0.307 50 I C 0.085 176.218 176.117 0.027 0.000 1.276 50 I CA -0.312 61.005 61.300 0.028 0.000 1.285 50 I CB -0.250 37.766 38.000 0.027 0.000 1.038 50 I HN 0.577 nan 8.210 nan 0.000 0.445 51 D N 2.562 122.985 120.400 0.038 0.000 2.339 51 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 51 D C -0.319 175.996 176.300 0.025 0.000 1.115 51 D CA -0.401 53.622 54.000 0.039 0.000 0.917 51 D CB 1.259 42.096 40.800 0.061 0.000 1.192 51 D HN 0.138 nan 8.370 nan 0.000 0.428 52 K N 1.327 121.738 120.400 0.018 0.000 2.416 52 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 52 K C -2.195 174.405 176.600 0.001 0.000 1.037 52 K CA -1.109 55.178 56.287 0.001 0.000 0.995 52 K CB 0.236 32.735 32.500 -0.001 0.000 0.938 52 K HN 0.302 nan 8.250 nan 0.000 0.475 53 P HA 0.056 nan 4.420 nan 0.000 0.277 53 P C -0.836 176.441 177.300 -0.040 0.000 1.240 53 P CA -0.507 62.568 63.100 -0.042 0.000 0.798 53 P CB 1.202 32.852 31.700 -0.084 0.000 0.979 54 T N 1.467 116.007 114.554 -0.023 0.000 2.837 54 T HA 0.304 4.654 4.350 -0.000 0.000 0.285 54 T C -0.752 173.970 174.700 0.037 0.000 0.984 54 T CA -0.442 61.662 62.100 0.007 0.000 1.049 54 T CB 0.010 68.895 68.868 0.029 0.000 0.947 54 T HN 0.296 nan 8.240 nan 0.000 0.472 55 Q N 4.944 124.759 119.800 0.025 0.000 2.616 55 Q HA 0.259 4.599 4.340 -0.000 0.000 0.250 55 Q C -1.927 174.133 176.000 0.101 0.000 0.991 55 Q CA -1.792 54.047 55.803 0.061 0.000 0.707 55 Q CB 1.727 30.406 28.738 -0.098 0.000 1.247 55 Q HN 0.499 nan 8.270 nan 0.000 0.491 56 P HA -0.201 nan 4.420 nan 0.000 0.223 56 P C 0.104 177.481 177.300 0.129 0.000 1.144 56 P CA 1.166 64.350 63.100 0.141 0.000 0.783 56 P CB 0.311 32.123 31.700 0.186 0.000 0.771 57 D N -1.514 118.976 120.400 0.151 0.000 3.845 57 D HA -0.254 4.386 4.640 -0.000 0.000 0.144 57 D C 1.351 177.707 176.300 0.094 0.000 0.889 57 D CA 2.817 56.893 54.000 0.127 0.000 1.096 57 D CB -1.577 39.280 40.800 0.094 0.000 0.515 57 D HN 0.223 nan 8.370 nan 0.000 0.525 58 T N -2.540 112.052 114.554 0.063 0.000 2.881 58 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 58 T C 1.956 176.681 174.700 0.042 0.000 1.068 58 T CA 2.302 64.423 62.100 0.035 0.000 1.131 58 T CB -0.504 68.378 68.868 0.024 0.000 0.871 58 T HN 0.217 nan 8.240 nan 0.000 0.479 59 S N 1.434 117.179 115.700 0.076 0.000 2.474 59 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 59 S C 2.288 176.992 174.600 0.172 0.000 0.997 59 S CA 1.048 59.310 58.200 0.103 0.000 0.949 59 S CB -0.283 62.975 63.200 0.098 0.000 0.766 59 S HN 0.893 nan 8.310 nan 0.000 0.517 60 S N 0.649 116.468 115.700 0.197 0.000 2.613 60 S HA 0.188 4.658 4.470 -0.000 0.000 0.235 60 S C 0.357 175.073 174.600 0.194 0.000 1.073 60 S CA -0.448 57.955 58.200 0.338 0.000 0.899 60 S CB -0.147 63.335 63.200 0.470 0.000 0.818 60 S HN 0.250 nan 8.310 nan 0.000 0.484 61 N N 3.868 122.606 118.700 0.064 0.000 3.124 61 N HA 0.284 5.024 4.740 -0.000 0.000 0.284 61 N C -0.250 175.141 175.510 -0.199 0.000 1.209 61 N CA -0.031 52.971 53.050 -0.079 0.000 1.149 61 N CB 0.063 38.514 38.487 -0.059 0.000 1.434 61 N HN 0.688 nan 8.380 nan 0.000 0.529 62 R N -1.103 119.192 120.500 -0.341 0.000 2.799 62 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 62 R C -1.147 174.762 176.300 -0.652 0.000 1.010 62 R CA -0.737 55.103 56.100 -0.433 0.000 0.916 62 R CB 0.576 30.665 30.300 -0.352 0.000 1.228 62 R HN -0.199 nan 8.270 nan 0.000 0.469 63 F N 1.367 121.083 119.950 -0.389 0.000 2.495 63 F HA 0.265 4.792 4.527 -0.000 0.000 0.365 63 F C -0.394 175.167 175.800 -0.399 0.000 1.090 63 F CA 0.424 58.231 58.000 -0.322 0.000 1.235 63 F CB 0.473 39.363 39.000 -0.183 0.000 1.119 63 F HN 0.293 nan 8.300 nan 0.000 0.562 64 Y N 1.292 121.673 120.300 0.135 0.000 2.328 64 Y HA 0.332 4.882 4.550 -0.000 0.000 0.336 64 Y C 0.245 176.165 175.900 0.033 0.000 0.960 64 Y CA -1.134 57.002 58.100 0.059 0.000 1.134 64 Y CB 1.518 39.984 38.460 0.010 0.000 1.166 64 Y HN 0.384 nan 8.280 nan 0.000 0.464 65 T N 5.458 120.107 114.554 0.158 0.000 2.743 65 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 65 T C 0.114 174.829 174.700 0.025 0.000 0.945 65 T CA -0.469 61.659 62.100 0.046 0.000 1.030 65 T CB 0.256 69.130 68.868 0.011 0.000 0.912 65 T HN 0.198 nan 8.240 nan 0.000 0.483 66 L N 2.410 123.602 121.223 -0.051 0.000 2.490 66 L HA 0.344 4.684 4.340 -0.000 0.000 0.245 66 L C 0.857 177.724 176.870 -0.006 0.000 1.185 66 L CA -0.261 54.551 54.840 -0.046 0.000 0.813 66 L CB 0.190 42.134 42.059 -0.192 0.000 1.233 66 L HN 0.524 nan 8.230 nan 0.000 0.489 67 D N -0.185 120.254 120.400 0.064 0.000 2.389 67 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 67 D C -0.189 176.150 176.300 0.065 0.000 1.128 67 D CA 0.134 54.178 54.000 0.074 0.000 0.884 67 D CB 0.662 41.527 40.800 0.108 0.000 1.194 67 D HN 0.362 nan 8.370 nan 0.000 0.441 68 S N 2.187 117.901 115.700 0.024 0.000 2.585 68 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 68 S C 0.480 175.084 174.600 0.006 0.000 1.339 68 S CA -0.465 57.730 58.200 -0.009 0.000 1.028 68 S CB 1.061 64.250 63.200 -0.017 0.000 0.906 68 S HN 0.209 nan 8.310 nan 0.000 0.528 69 K N 1.255 121.616 120.400 -0.065 0.000 2.340 69 K HA 0.494 4.814 4.320 -0.000 0.000 0.244 69 K C -0.726 175.857 176.600 -0.030 0.000 0.973 69 K CA -0.530 55.708 56.287 -0.082 0.000 0.828 69 K CB 1.569 33.818 32.500 -0.420 0.000 1.226 69 K HN 0.566 nan 8.250 nan 0.000 0.437 70 M N 1.287 120.961 119.600 0.124 0.000 2.238 70 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 70 M C -0.893 175.655 176.300 0.414 0.000 1.138 70 M CA -0.729 54.693 55.300 0.204 0.000 1.040 70 M CB 1.122 33.832 32.600 0.182 0.000 1.639 70 M HN 0.433 nan 8.290 nan 0.000 0.451 71 W N 6.078 127.482 121.300 0.172 0.000 2.349 71 W HA 0.417 5.077 4.660 -0.000 0.000 0.309 71 W C -1.052 175.603 176.519 0.227 0.000 1.083 71 W CA -0.927 56.604 57.345 0.310 0.000 1.224 71 W CB 0.544 30.136 29.460 0.221 0.000 1.256 71 W HN 0.727 nan 8.180 nan 0.000 0.461 72 N N 1.176 120.165 118.700 0.481 0.000 2.629 72 N HA 0.353 5.093 4.740 -0.000 0.000 0.279 72 N C 0.593 176.193 175.510 0.149 0.000 1.344 72 N CA -0.176 52.971 53.050 0.163 0.000 0.789 72 N CB 0.932 39.508 38.487 0.149 0.000 1.508 72 N HN 0.111 nan 8.380 nan 0.000 0.516 73 S N -1.841 113.887 115.700 0.046 0.000 2.440 73 S HA -0.223 4.247 4.470 -0.000 0.000 0.240 73 S C 1.186 175.848 174.600 0.104 0.000 1.014 73 S CA 1.586 59.818 58.200 0.053 0.000 0.980 73 S CB -1.304 61.904 63.200 0.013 0.000 0.775 73 S HN 0.861 nan 8.310 nan 0.000 0.499 74 T N -1.723 112.897 114.554 0.111 0.000 3.054 74 T HA 0.331 4.681 4.350 -0.000 0.000 0.255 74 T C 0.390 175.138 174.700 0.080 0.000 1.035 74 T CA -0.358 61.793 62.100 0.085 0.000 0.941 74 T CB -0.122 68.778 68.868 0.054 0.000 1.026 74 T HN 0.187 nan 8.240 nan 0.000 0.533 75 S N 1.980 117.770 115.700 0.149 0.000 2.552 75 S HA 0.184 4.654 4.470 -0.000 0.000 0.289 75 S C 0.986 175.515 174.600 -0.119 0.000 1.304 75 S CA -0.327 57.880 58.200 0.012 0.000 1.063 75 S CB 0.960 64.272 63.200 0.187 0.000 0.848 75 S HN 0.437 nan 8.310 nan 0.000 0.499 76 K N 1.363 121.596 120.400 -0.279 0.000 2.354 76 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 76 K C 0.954 177.385 176.600 -0.283 0.000 1.045 76 K CA 0.269 56.443 56.287 -0.188 0.000 1.026 76 K CB 0.457 32.904 32.500 -0.090 0.000 0.866 76 K HN 0.855 nan 8.250 nan 0.000 0.530 77 G N 0.341 108.688 108.800 -0.754 0.000 2.361 77 G HA2 0.035 3.995 3.960 -0.000 0.000 0.331 77 G HA3 0.035 3.995 3.960 -0.000 0.000 0.331 77 G C -2.054 172.288 174.900 -0.929 0.000 1.324 77 G CA -1.068 43.625 45.100 -0.679 0.000 0.984 77 G HN 0.050 nan 8.290 nan 0.000 0.586 78 W N -0.373 120.900 121.300 -0.044 0.000 3.167 78 W HA 0.687 5.347 4.660 -0.000 0.000 0.324 78 W C -0.774 175.627 176.519 -0.196 0.000 1.230 78 W CA -1.183 55.969 57.345 -0.323 0.000 1.184 78 W CB 2.002 31.209 29.460 -0.423 0.000 1.414 78 W HN 1.008 nan 8.180 nan 0.000 0.551 79 W N 0.930 122.027 121.300 -0.338 0.000 3.217 79 W HA 0.645 5.305 4.660 -0.000 0.000 0.323 79 W C -1.868 174.441 176.519 -0.349 0.000 1.216 79 W CA -1.555 55.684 57.345 -0.176 0.000 1.194 79 W CB 1.142 30.518 29.460 -0.140 0.000 1.397 79 W HN 0.403 nan 8.180 nan 0.000 0.537 80 W N 1.857 123.405 121.300 0.414 0.000 2.950 80 W HA 0.471 5.131 4.660 -0.000 0.000 0.340 80 W C -0.650 176.020 176.519 0.251 0.000 1.139 80 W CA -1.083 56.421 57.345 0.266 0.000 1.188 80 W CB 3.018 32.527 29.460 0.082 0.000 1.426 80 W HN 0.140 nan 8.180 nan 0.000 0.531 81 K N 2.078 122.712 120.400 0.391 0.000 2.259 81 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 81 K C -0.802 175.858 176.600 0.100 0.000 0.936 81 K CA -0.860 55.530 56.287 0.172 0.000 0.810 81 K CB 2.445 34.970 32.500 0.042 0.000 1.143 81 K HN 0.260 nan 8.250 nan 0.000 0.427 82 L N 3.505 124.750 121.223 0.036 0.000 2.334 82 L HA 0.396 4.736 4.340 -0.000 0.000 0.276 82 L C -1.577 175.349 176.870 0.094 0.000 1.014 82 L CA -1.941 52.883 54.840 -0.026 0.000 0.815 82 L CB 2.061 43.914 42.059 -0.344 0.000 1.268 82 L HN 0.495 nan 8.230 nan 0.000 0.428 83 P HA -0.078 nan 4.420 nan 0.000 0.245 83 P C 0.646 178.084 177.300 0.230 0.000 1.212 83 P CA 0.470 63.742 63.100 0.287 0.000 0.774 83 P CB 0.327 32.312 31.700 0.475 0.000 0.999 84 D N 1.874 122.373 120.400 0.165 0.000 2.133 84 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 84 D C 2.031 178.448 176.300 0.195 0.000 1.001 84 D CA 1.968 56.080 54.000 0.187 0.000 0.844 84 D CB -0.566 40.295 40.800 0.103 0.000 0.944 84 D HN 0.073 nan 8.370 nan 0.000 0.447 85 A N -0.444 122.475 122.820 0.166 0.000 2.076 85 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 85 A C 2.015 179.668 177.584 0.115 0.000 1.160 85 A CA 1.002 53.142 52.037 0.171 0.000 0.653 85 A CB -0.457 18.636 19.000 0.155 0.000 0.801 85 A HN 0.440 nan 8.150 nan 0.000 0.455 86 L N -0.680 120.621 121.223 0.129 0.000 2.769 86 L HA 0.083 4.423 4.340 -0.000 0.000 0.240 86 L C 1.868 178.878 176.870 0.234 0.000 1.163 86 L CA 0.337 55.242 54.840 0.108 0.000 0.962 86 L CB -0.048 42.035 42.059 0.039 0.000 1.258 86 L HN 0.487 nan 8.230 nan 0.000 0.513 87 K N -0.936 119.622 120.400 0.264 0.000 2.281 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 87 K C 0.218 177.026 176.600 0.347 0.000 1.046 87 K CA 1.326 57.828 56.287 0.359 0.000 0.938 87 K CB 0.035 32.815 32.500 0.467 0.000 0.737 87 K HN 0.160 nan 8.250 nan 0.000 0.458 88 D N 0.290 120.801 120.400 0.185 0.000 2.462 88 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 88 D C -0.407 175.906 176.300 0.022 0.000 1.173 88 D CA 0.045 54.108 54.000 0.105 0.000 0.831 88 D CB 0.468 41.316 40.800 0.079 0.000 1.001 88 D HN 0.130 nan 8.370 nan 0.000 0.499 89 M N 0.775 120.335 119.600 -0.067 0.000 2.206 89 M HA 0.315 4.795 4.480 -0.000 0.000 0.353 89 M C 1.305 177.443 176.300 -0.271 0.000 1.242 89 M CA -0.287 54.807 55.300 -0.344 0.000 1.179 89 M CB 0.267 32.306 32.600 -0.935 0.000 1.374 89 M HN 0.072 nan 8.290 nan 0.000 0.427 90 G N 4.080 112.870 108.800 -0.016 0.000 2.632 90 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.322 90 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.322 90 G C 1.049 176.035 174.900 0.143 0.000 1.326 90 G CA 0.059 45.233 45.100 0.124 0.000 0.986 90 G HN 0.576 nan 8.290 nan 0.000 0.541 91 I N 0.015 120.707 120.570 0.205 0.000 2.361 91 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 91 I C 2.528 178.739 176.117 0.157 0.000 1.133 91 I CA 1.937 63.335 61.300 0.163 0.000 1.413 91 I CB -1.210 36.887 38.000 0.162 0.000 1.073 91 I HN 0.455 nan 8.210 nan 0.000 0.424 92 F N 1.975 121.998 119.950 0.122 0.000 2.102 92 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 92 F C 2.459 178.282 175.800 0.038 0.000 1.105 92 F CA 1.774 59.850 58.000 0.127 0.000 1.239 92 F CB -0.634 38.493 39.000 0.213 0.000 0.991 92 F HN 0.058 nan 8.300 nan 0.000 0.474 93 G N 0.002 108.899 108.800 0.162 0.000 2.446 93 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 93 G C 1.540 176.534 174.900 0.158 0.000 1.168 93 G CA 0.893 46.084 45.100 0.151 0.000 0.771 93 G HN 0.336 nan 8.290 nan 0.000 0.551 94 E N 1.139 121.419 120.200 0.134 0.000 2.058 94 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 94 E C 2.391 179.096 176.600 0.174 0.000 0.997 94 E CA 0.725 57.258 56.400 0.222 0.000 0.801 94 E CB -0.475 29.337 29.700 0.188 0.000 0.746 94 E HN 0.404 nan 8.360 nan 0.000 0.450 95 N N 1.026 119.616 118.700 -0.182 0.000 2.166 95 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 95 N C 2.099 177.287 175.510 -0.536 0.000 1.019 95 N CA 1.543 54.270 53.050 -0.539 0.000 0.856 95 N CB -0.236 37.347 38.487 -1.505 0.000 0.993 95 N HN 0.342 nan 8.380 nan 0.000 0.426 96 M N -1.739 117.545 119.600 -0.527 0.000 2.374 96 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 96 M C 0.918 177.028 176.300 -0.316 0.000 1.067 96 M CA 1.458 56.563 55.300 -0.324 0.000 1.103 96 M CB -0.299 32.056 32.600 -0.408 0.000 1.402 96 M HN -0.133 nan 8.290 nan 0.000 0.444 97 F N -0.931 119.009 119.950 -0.017 0.000 2.582 97 F HA 0.170 4.697 4.527 -0.000 0.000 0.290 97 F C 1.439 177.175 175.800 -0.108 0.000 1.115 97 F CA 0.541 58.508 58.000 -0.055 0.000 1.445 97 F CB -0.316 38.605 39.000 -0.132 0.000 1.126 97 F HN -0.001 nan 8.300 nan 0.000 0.574 98 Y N -1.142 119.189 120.300 0.052 0.000 2.561 98 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 98 Y C 0.206 175.931 175.900 -0.292 0.000 1.141 98 Y CA 0.573 58.591 58.100 -0.136 0.000 1.303 98 Y CB -0.487 37.815 38.460 -0.264 0.000 1.015 98 Y HN -0.025 nan 8.280 nan 0.000 0.547 99 H N -2.548 116.618 119.070 0.160 0.000 2.572 99 H HA 0.147 4.703 4.556 -0.000 0.000 0.359 99 H C 0.344 175.795 175.328 0.206 0.000 1.134 99 H CA -0.948 55.205 56.048 0.174 0.000 1.187 99 H CB 1.050 30.916 29.762 0.174 0.000 1.597 99 H HN -0.093 nan 8.280 nan 0.000 0.524 100 F N 1.690 121.752 119.950 0.186 0.000 2.113 100 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 100 F C -0.239 175.638 175.800 0.129 0.000 1.103 100 F CA 1.157 59.230 58.000 0.122 0.000 1.248 100 F CB -0.030 39.025 39.000 0.092 0.000 0.999 100 F HN 0.297 nan 8.300 nan 0.000 0.475 101 L N -0.126 121.039 121.223 -0.097 0.000 2.331 101 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 101 L C 0.221 177.048 176.870 -0.072 0.000 1.022 101 L CA -0.423 54.264 54.840 -0.254 0.000 0.812 101 L CB 1.475 43.375 42.059 -0.264 0.000 1.257 101 L HN 0.127 nan 8.230 nan 0.000 0.435 102 G N 1.222 109.918 108.800 -0.174 0.000 2.690 102 G HA2 0.724 4.684 3.960 -0.000 0.000 0.291 102 G HA3 0.724 4.684 3.960 -0.000 0.000 0.291 102 G C -1.992 172.654 174.900 -0.422 0.000 1.403 102 G CA -0.578 44.325 45.100 -0.329 0.000 0.864 102 G HN 0.531 nan 8.290 nan 0.000 0.480 103 R N -0.460 119.667 120.500 -0.621 0.000 2.561 103 R HA 0.664 5.004 4.340 -0.000 0.000 0.266 103 R C -1.748 174.230 176.300 -0.537 0.000 1.091 103 R CA -0.482 55.201 56.100 -0.695 0.000 0.927 103 R CB 1.988 31.797 30.300 -0.819 0.000 1.240 103 R HN 0.864 nan 8.270 nan 0.000 0.449 104 S N 1.419 116.905 115.700 -0.358 0.000 2.565 104 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 104 S C -1.144 173.192 174.600 -0.439 0.000 1.144 104 S CA -0.166 57.810 58.200 -0.373 0.000 0.849 104 S CB 1.503 64.539 63.200 -0.274 0.000 1.103 104 S HN 0.831 nan 8.310 nan 0.000 0.455 105 G N 1.065 109.509 108.800 -0.593 0.000 2.601 105 G HA2 0.789 4.749 3.960 -0.000 0.000 0.317 105 G HA3 0.789 4.749 3.960 -0.000 0.000 0.317 105 G C -2.006 172.342 174.900 -0.919 0.000 1.246 105 G CA -0.499 44.262 45.100 -0.565 0.000 1.012 105 G HN 0.590 nan 8.290 nan 0.000 0.494 106 Y N -1.915 118.195 120.300 -0.316 0.000 2.581 106 Y HA 0.464 5.014 4.550 -0.000 0.000 0.337 106 Y C -0.060 175.603 175.900 -0.396 0.000 1.108 106 Y CA -0.846 57.045 58.100 -0.349 0.000 1.033 106 Y CB 2.276 40.542 38.460 -0.324 0.000 1.318 106 Y HN 0.446 nan 8.280 nan 0.000 0.459 107 T N 2.698 117.142 114.554 -0.184 0.000 2.788 107 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 107 T C -0.829 173.856 174.700 -0.026 0.000 1.009 107 T CA -0.561 61.438 62.100 -0.169 0.000 0.949 107 T CB 0.525 69.268 68.868 -0.208 0.000 0.946 107 T HN 0.321 nan 8.240 nan 0.000 0.453 108 V N 4.195 124.083 119.914 -0.043 0.000 2.370 108 V HA 0.356 4.476 4.120 -0.000 0.000 0.283 108 V C -0.434 175.693 176.094 0.055 0.000 1.023 108 V CA -0.744 61.538 62.300 -0.030 0.000 0.857 108 V CB 0.998 32.725 31.823 -0.160 0.000 0.985 108 V HN 0.858 nan 8.190 nan 0.000 0.443 109 H N 3.670 122.721 119.070 -0.032 0.000 2.762 109 H HA 0.599 5.155 4.556 -0.000 0.000 0.310 109 H C -0.931 174.305 175.328 -0.154 0.000 1.004 109 H CA -0.353 55.638 56.048 -0.094 0.000 1.267 109 H CB 1.421 31.088 29.762 -0.158 0.000 1.437 109 H HN 0.432 nan 8.280 nan 0.000 0.498 110 V N 5.741 125.396 119.914 -0.431 0.000 2.465 110 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 110 V C -0.168 175.652 176.094 -0.458 0.000 1.045 110 V CA -0.442 61.632 62.300 -0.376 0.000 0.938 110 V CB 1.346 33.009 31.823 -0.266 0.000 0.986 110 V HN 0.781 nan 8.190 nan 0.000 0.467 111 Q N 3.089 122.696 119.800 -0.321 0.000 2.333 111 Q HA 0.687 5.027 4.340 -0.000 0.000 0.267 111 Q C -0.901 175.021 176.000 -0.130 0.000 1.012 111 Q CA -0.318 55.346 55.803 -0.231 0.000 0.824 111 Q CB 2.302 30.945 28.738 -0.159 0.000 1.290 111 Q HN 0.768 nan 8.270 nan 0.000 0.449 112 C N 4.224 123.482 119.300 -0.070 0.000 3.044 112 C HA 0.403 4.863 4.460 -0.000 0.000 0.382 112 C C -1.598 173.414 174.990 0.036 0.000 1.071 112 C CA -0.675 58.350 59.018 0.013 0.000 1.296 112 C CB 0.007 27.794 27.740 0.078 0.000 1.730 112 C HN 1.006 nan 8.230 nan 0.000 0.513 113 N N 4.192 122.898 118.700 0.011 0.000 2.417 113 N HA 0.815 5.555 4.740 -0.000 0.000 0.300 113 N C -0.082 175.392 175.510 -0.059 0.000 1.102 113 N CA 0.006 53.049 53.050 -0.012 0.000 0.886 113 N CB 2.431 40.905 38.487 -0.022 0.000 1.203 113 N HN 0.733 nan 8.380 nan 0.000 0.496 114 A N 1.240 123.989 122.820 -0.118 0.000 2.364 114 A HA 0.698 5.018 4.320 -0.000 0.000 0.193 114 A C -0.281 177.124 177.584 -0.299 0.000 1.530 114 A CA 0.506 52.336 52.037 -0.345 0.000 1.613 114 A CB -0.092 18.658 19.000 -0.416 0.000 1.767 114 A HN 1.035 nan 8.150 nan 0.000 0.657 115 S N -1.672 113.900 115.700 -0.214 0.000 2.636 115 S HA 0.437 4.907 4.470 -0.000 0.000 0.268 115 S C -0.551 174.137 174.600 0.146 0.000 1.159 115 S CA -0.046 58.181 58.200 0.045 0.000 0.815 115 S CB 0.877 64.190 63.200 0.189 0.000 1.130 115 S HN 0.393 nan 8.310 nan 0.000 0.471 116 K N -0.350 120.154 120.400 0.174 0.000 2.525 116 K HA 0.224 4.544 4.320 -0.000 0.000 0.192 116 K C -0.301 176.186 176.600 -0.188 0.000 1.029 116 K CA 0.797 57.081 56.287 -0.005 0.000 1.029 116 K CB -0.359 32.094 32.500 -0.077 0.000 0.814 116 K HN 0.542 nan 8.250 nan 0.000 0.503 117 F N -0.919 119.100 119.950 0.114 0.000 2.654 117 F HA 0.202 4.729 4.527 -0.000 0.000 0.303 117 F C 0.194 176.020 175.800 0.044 0.000 1.099 117 F CA -0.519 57.522 58.000 0.068 0.000 1.270 117 F CB 0.252 39.276 39.000 0.039 0.000 1.024 117 F HN -0.075 nan 8.300 nan 0.000 0.548 118 H N 0.407 119.526 119.070 0.082 0.000 2.567 118 H HA 0.607 5.163 4.556 -0.000 0.000 0.345 118 H C -0.312 175.006 175.328 -0.016 0.000 1.169 118 H CA -0.725 55.331 56.048 0.014 0.000 1.227 118 H CB 1.265 31.019 29.762 -0.014 0.000 1.607 118 H HN 0.117 nan 8.280 nan 0.000 0.534 119 Q N 0.710 120.555 119.800 0.076 0.000 2.379 119 Q HA 0.734 5.074 4.340 -0.000 0.000 0.278 119 Q C -1.054 174.967 176.000 0.035 0.000 1.068 119 Q CA -1.392 54.441 55.803 0.051 0.000 0.816 119 Q CB 3.210 31.962 28.738 0.023 0.000 1.387 119 Q HN 0.872 nan 8.270 nan 0.000 0.413 120 G N 0.522 109.396 108.800 0.124 0.000 2.358 120 G HA2 0.453 4.413 3.960 -0.000 0.000 0.301 120 G HA3 0.453 4.413 3.960 -0.000 0.000 0.301 120 G C -1.511 173.654 174.900 0.441 0.000 1.539 120 G CA -0.519 44.742 45.100 0.269 0.000 0.893 120 G HN 0.583 nan 8.290 nan 0.000 0.636 121 T N 0.921 115.788 114.554 0.522 0.000 2.991 121 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 121 T C -0.382 174.504 174.700 0.311 0.000 1.015 121 T CA -0.500 61.822 62.100 0.370 0.000 1.007 121 T CB 1.354 70.356 68.868 0.223 0.000 1.034 121 T HN 0.544 nan 8.240 nan 0.000 0.446 122 L N 3.174 124.516 121.223 0.198 0.000 2.307 122 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 122 L C -0.681 176.289 176.870 0.167 0.000 1.023 122 L CA -1.197 53.668 54.840 0.042 0.000 0.810 122 L CB 1.545 43.498 42.059 -0.177 0.000 1.231 122 L HN 0.410 nan 8.230 nan 0.000 0.423 123 L N 4.896 126.180 121.223 0.101 0.000 2.257 123 L HA 0.465 4.805 4.340 -0.000 0.000 0.290 123 L C -0.611 176.207 176.870 -0.087 0.000 1.044 123 L CA -0.103 54.667 54.840 -0.116 0.000 0.810 123 L CB 1.398 43.404 42.059 -0.089 0.000 1.193 123 L HN 0.261 nan 8.230 nan 0.000 0.425 124 V N 6.364 126.198 119.914 -0.133 0.000 2.347 124 V HA 0.576 4.696 4.120 -0.000 0.000 0.280 124 V C -0.223 175.843 176.094 -0.047 0.000 1.021 124 V CA -0.529 61.737 62.300 -0.056 0.000 0.847 124 V CB 1.395 33.175 31.823 -0.071 0.000 0.990 124 V HN 0.569 nan 8.190 nan 0.000 0.444 125 V N 5.377 125.289 119.914 -0.002 0.000 2.735 125 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 125 V C -0.270 175.821 176.094 -0.005 0.000 1.061 125 V CA -0.752 61.558 62.300 0.017 0.000 0.913 125 V CB 2.348 34.187 31.823 0.026 0.000 1.005 125 V HN 0.690 nan 8.190 nan 0.000 0.428 126 M N 4.939 124.531 119.600 -0.014 0.000 2.072 126 M HA 0.571 5.051 4.480 -0.000 0.000 0.331 126 M C -0.896 175.466 176.300 0.105 0.000 1.004 126 M CA -0.172 55.123 55.300 -0.009 0.000 0.952 126 M CB 1.133 33.577 32.600 -0.259 0.000 1.511 126 M HN 0.482 nan 8.290 nan 0.000 0.422 127 I N 6.590 127.144 120.570 -0.027 0.000 2.378 127 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 127 I C -2.061 173.883 176.117 -0.289 0.000 0.992 127 I CA -1.811 59.188 61.300 -0.502 0.000 1.154 127 I CB 2.141 39.621 38.000 -0.867 0.000 1.315 127 I HN 0.311 nan 8.210 nan 0.000 0.448 128 P HA 0.135 nan 4.420 nan 0.000 0.285 128 P C -0.690 176.381 177.300 -0.380 0.000 1.259 128 P CA 0.007 62.690 63.100 -0.695 0.000 0.794 128 P CB 0.956 32.194 31.700 -0.770 0.000 0.940 129 E N 0.203 120.228 120.200 -0.291 0.000 2.230 129 E HA -0.260 4.090 4.350 -0.000 0.000 0.206 129 E C -0.151 176.414 176.600 -0.059 0.000 1.309 129 E CA 0.769 57.098 56.400 -0.118 0.000 0.697 129 E CB -2.603 27.044 29.700 -0.088 0.000 1.146 129 E HN 0.712 nan 8.360 nan 0.000 0.363 130 H N 0.971 119.916 119.070 -0.208 0.000 3.216 130 H HA 0.142 4.698 4.556 -0.000 0.000 0.263 130 H C 0.568 175.782 175.328 -0.190 0.000 1.601 130 H CA -0.129 55.791 56.048 -0.214 0.000 1.509 130 H CB 0.314 29.917 29.762 -0.265 0.000 1.759 130 H HN 0.206 nan 8.280 nan 0.000 0.533 131 Q N 5.822 125.559 119.800 -0.105 0.000 2.324 131 Q HA 0.130 4.470 4.340 -0.000 0.000 0.257 131 Q C -0.437 175.421 176.000 -0.237 0.000 1.080 131 Q CA -0.535 55.176 55.803 -0.154 0.000 0.907 131 Q CB 0.371 29.064 28.738 -0.076 0.000 1.274 131 Q HN 0.681 nan 8.270 nan 0.000 0.434 132 L N 2.505 123.524 121.223 -0.339 0.000 2.452 132 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 132 L C 0.288 177.062 176.870 -0.160 0.000 1.188 132 L CA -0.452 54.189 54.840 -0.332 0.000 0.821 132 L CB 0.672 42.496 42.059 -0.393 0.000 1.102 132 L HN 0.640 nan 8.230 nan 0.000 0.470 133 A N 1.248 123.999 122.820 -0.114 0.000 2.299 133 A HA 0.763 5.083 4.320 -0.000 0.000 0.332 133 A C -0.140 177.419 177.584 -0.042 0.000 1.131 133 A CA -0.432 51.566 52.037 -0.065 0.000 0.844 133 A CB 1.454 20.419 19.000 -0.059 0.000 1.251 133 A HN 0.723 nan 8.150 nan 0.000 0.486 134 T N -1.710 112.825 114.554 -0.032 0.000 2.940 134 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 134 T C -0.592 174.095 174.700 -0.022 0.000 1.033 134 T CA -0.639 61.446 62.100 -0.025 0.000 1.033 134 T CB 1.230 70.083 68.868 -0.024 0.000 1.079 134 T HN 0.673 nan 8.240 nan 0.000 0.496 135 V N 2.895 122.799 119.914 -0.016 0.000 2.495 135 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 135 V C 0.065 176.155 176.094 -0.006 0.000 1.031 135 V CA -1.068 61.226 62.300 -0.011 0.000 0.871 135 V CB 0.925 32.747 31.823 -0.001 0.000 0.988 135 V HN 1.066 nan 8.190 nan 0.000 0.432 136 N N 3.315 122.013 118.700 -0.005 0.000 2.735 136 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 136 N C 0.373 175.881 175.510 -0.003 0.000 1.083 136 N CA 1.073 54.123 53.050 -0.001 0.000 0.703 136 N CB -0.655 37.835 38.487 0.005 0.000 1.005 136 N HN 0.848 nan 8.380 nan 0.000 0.550 137 K N -0.263 120.134 120.400 -0.006 0.000 2.564 137 K HA 0.327 4.647 4.320 -0.000 0.000 0.205 137 K C 1.272 177.870 176.600 -0.003 0.000 1.053 137 K CA 0.275 56.558 56.287 -0.006 0.000 1.072 137 K CB 0.781 33.275 32.500 -0.011 0.000 0.822 137 K HN 0.364 nan 8.250 nan 0.000 0.497 138 G N 2.978 111.776 108.800 -0.003 0.000 2.550 138 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.277 138 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.277 138 G C 0.188 175.086 174.900 -0.003 0.000 1.190 138 G CA 0.441 45.540 45.100 -0.002 0.000 0.971 138 G HN 0.492 nan 8.290 nan 0.000 0.559 139 N N 0.363 119.063 118.700 0.000 0.000 2.313 139 N HA 0.245 4.985 4.740 -0.000 0.000 0.207 139 N C 0.424 175.937 175.510 0.005 0.000 1.141 139 N CA 0.669 53.720 53.050 0.001 0.000 0.830 139 N CB 0.288 38.776 38.487 0.001 0.000 1.008 139 N HN 0.642 nan 8.380 nan 0.000 0.481 140 V N 1.801 121.719 119.914 0.006 0.000 2.455 140 V HA 0.114 4.234 4.120 -0.000 0.000 0.273 140 V C 0.014 176.116 176.094 0.013 0.000 1.045 140 V CA -0.507 61.801 62.300 0.013 0.000 0.976 140 V CB 0.142 31.973 31.823 0.013 0.000 0.993 140 V HN 0.282 nan 8.190 nan 0.000 0.475 141 N N 2.844 121.558 118.700 0.024 0.000 2.476 141 N HA 0.546 5.286 4.740 -0.000 0.000 0.275 141 N C 0.181 175.721 175.510 0.049 0.000 1.190 141 N CA -0.379 52.685 53.050 0.025 0.000 0.977 141 N CB 1.252 39.754 38.487 0.025 0.000 1.200 141 N HN 0.756 nan 8.380 nan 0.000 0.515 142 A N 0.135 122.980 122.820 0.043 0.000 2.548 142 A HA 0.376 4.696 4.320 -0.000 0.000 0.247 142 A C 0.964 178.655 177.584 0.178 0.000 1.067 142 A CA 0.142 52.231 52.037 0.087 0.000 0.757 142 A CB -0.744 18.282 19.000 0.043 0.000 0.996 142 A HN 0.599 nan 8.150 nan 0.000 0.504 143 G N 0.789 109.783 108.800 0.324 0.000 2.483 143 G HA2 0.277 4.237 3.960 -0.000 0.000 0.248 143 G HA3 0.277 4.237 3.960 -0.000 0.000 0.248 143 G C 0.547 175.631 174.900 0.306 0.000 1.248 143 G CA 0.051 45.366 45.100 0.358 0.000 0.838 143 G HN 0.842 nan 8.290 nan 0.000 0.566 144 Y N 1.484 121.862 120.300 0.129 0.000 2.102 144 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 144 Y C 2.765 178.750 175.900 0.142 0.000 1.178 144 Y CA 2.663 60.845 58.100 0.137 0.000 1.146 144 Y CB 0.071 38.533 38.460 0.004 0.000 0.968 144 Y HN 0.614 nan 8.280 nan 0.000 0.504 145 K N -0.970 119.491 120.400 0.102 0.000 2.063 145 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 145 K C 1.766 178.233 176.600 -0.222 0.000 1.048 145 K CA 2.058 58.264 56.287 -0.134 0.000 0.928 145 K CB -0.535 31.714 32.500 -0.419 0.000 0.713 145 K HN 0.441 nan 8.250 nan 0.000 0.442 146 Y N 0.434 120.806 120.300 0.121 0.000 2.373 146 Y HA -0.092 4.457 4.550 -0.000 0.000 0.293 146 Y C 2.336 178.327 175.900 0.152 0.000 1.129 146 Y CA 1.398 59.558 58.100 0.101 0.000 1.226 146 Y CB -0.404 38.109 38.460 0.088 0.000 1.000 146 Y HN 0.232 nan 8.280 nan 0.000 0.549 147 T N -3.824 110.853 114.554 0.204 0.000 3.122 147 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 147 T C -0.069 174.494 174.700 -0.228 0.000 1.067 147 T CA 0.142 62.279 62.100 0.061 0.000 0.966 147 T CB -0.557 68.246 68.868 -0.107 0.000 1.002 147 T HN 0.300 nan 8.240 nan 0.000 0.542 148 H N 1.471 120.509 119.070 -0.054 0.000 2.535 148 H HA 0.314 4.870 4.556 -0.000 0.000 0.232 148 H C -1.930 173.399 175.328 0.002 0.000 1.405 148 H CA -1.638 54.367 56.048 -0.072 0.000 1.224 148 H CB 1.100 30.702 29.762 -0.267 0.000 1.763 148 H HN 0.182 nan 8.280 nan 0.000 0.529 149 P HA 0.057 nan 4.420 nan 0.000 0.237 149 P C 1.029 178.360 177.300 0.051 0.000 1.178 149 P CA 1.193 64.296 63.100 0.004 0.000 0.766 149 P CB 0.780 32.389 31.700 -0.152 0.000 0.876 150 G N 2.429 111.301 108.800 0.119 0.000 2.598 150 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 150 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 150 G C 0.847 175.871 174.900 0.206 0.000 1.302 150 G CA 0.373 45.568 45.100 0.158 0.000 0.903 150 G HN 0.368 nan 8.290 nan 0.000 0.575 151 E N 0.027 120.344 120.200 0.195 0.000 2.331 151 E HA 0.060 4.410 4.350 -0.000 0.000 0.199 151 E C 2.424 179.228 176.600 0.339 0.000 1.008 151 E CA 1.877 58.422 56.400 0.243 0.000 0.843 151 E CB -0.243 29.540 29.700 0.138 0.000 0.761 151 E HN 1.235 nan 8.360 nan 0.000 0.507 152 A N 1.666 124.601 122.820 0.192 0.000 2.016 152 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 152 A C 1.524 179.074 177.584 -0.057 0.000 1.162 152 A CA 1.019 53.123 52.037 0.113 0.000 0.662 152 A CB -0.836 18.177 19.000 0.022 0.000 0.812 152 A HN 0.527 nan 8.150 nan 0.000 0.450 153 G N -0.896 107.778 108.800 -0.211 0.000 2.641 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 153 G C -0.029 174.380 174.900 -0.820 0.000 1.315 153 G CA 0.276 44.868 45.100 -0.848 0.000 0.907 153 G HN 1.098 nan 8.290 nan 0.000 0.572 154 R N 0.220 119.994 120.500 -1.210 0.000 2.534 154 R HA 0.563 4.903 4.340 -0.000 0.000 0.301 154 R C -0.483 175.323 176.300 -0.822 0.000 0.961 154 R CA -0.487 54.957 56.100 -1.093 0.000 0.871 154 R CB 1.183 30.409 30.300 -1.790 0.000 1.170 154 R HN 0.545 nan 8.270 nan 0.000 0.446 155 E N 3.556 123.469 120.200 -0.478 0.000 2.089 155 E HA 0.147 4.497 4.350 -0.000 0.000 0.284 155 E C -0.517 175.848 176.600 -0.392 0.000 1.023 155 E CA -0.634 55.546 56.400 -0.367 0.000 0.819 155 E CB 1.702 31.314 29.700 -0.148 0.000 1.076 155 E HN 0.348 nan 8.360 nan 0.000 0.396 156 V N 2.669 122.315 119.914 -0.446 0.000 2.585 156 V HA 0.145 4.265 4.120 -0.000 0.000 0.296 156 V C 1.212 177.211 176.094 -0.159 0.000 1.035 156 V CA 1.082 63.243 62.300 -0.232 0.000 1.084 156 V CB 0.701 32.479 31.823 -0.074 0.000 0.953 156 V HN 1.049 nan 8.190 nan 0.000 0.483 157 G N 3.743 112.500 108.800 -0.073 0.000 2.248 157 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.252 157 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.252 157 G C 0.416 175.285 174.900 -0.051 0.000 1.085 157 G CA 0.704 45.781 45.100 -0.038 0.000 0.845 157 G HN 1.245 nan 8.290 nan 0.000 0.494 158 T N -4.842 109.673 114.554 -0.065 0.000 3.105 158 T HA 0.267 4.617 4.350 -0.000 0.000 0.257 158 T C 0.655 175.331 174.700 -0.040 0.000 0.949 158 T CA 0.356 62.427 62.100 -0.049 0.000 0.959 158 T CB 0.314 69.146 68.868 -0.060 0.000 1.205 158 T HN 0.206 nan 8.240 nan 0.000 0.496 159 Q N 2.420 122.187 119.800 -0.055 0.000 2.274 159 Q HA 0.315 4.655 4.340 -0.000 0.000 0.280 159 Q C -0.307 175.674 176.000 -0.031 0.000 1.047 159 Q CA 0.075 55.853 55.803 -0.042 0.000 0.907 159 Q CB 1.097 29.800 28.738 -0.058 0.000 1.171 159 Q HN 0.351 nan 8.270 nan 0.000 0.381 160 V N 4.113 124.016 119.914 -0.017 0.000 2.479 160 V HA -0.036 4.084 4.120 -0.000 0.000 0.281 160 V C 0.804 176.880 176.094 -0.030 0.000 1.031 160 V CA -0.037 62.255 62.300 -0.014 0.000 1.038 160 V CB 0.101 31.924 31.823 -0.000 0.000 0.981 160 V HN 0.660 nan 8.190 nan 0.000 0.478 161 E N 4.452 124.629 120.200 -0.038 0.000 2.481 161 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 161 E C 0.047 176.610 176.600 -0.062 0.000 0.992 161 E CA 0.272 56.635 56.400 -0.062 0.000 0.938 161 E CB 0.442 30.118 29.700 -0.041 0.000 0.933 161 E HN 0.675 nan 8.360 nan 0.000 0.453 162 N N 1.032 119.665 118.700 -0.112 0.000 2.647 162 N HA -0.002 4.738 4.740 -0.000 0.000 0.266 162 N C 0.149 175.594 175.510 -0.109 0.000 1.373 162 N CA -0.433 52.561 53.050 -0.093 0.000 0.807 162 N CB 1.736 40.163 38.487 -0.101 0.000 1.513 162 N HN 0.535 nan 8.380 nan 0.000 0.505 163 E N 0.201 120.369 120.200 -0.054 0.000 2.106 163 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 163 E C 0.339 176.907 176.600 -0.054 0.000 0.984 163 E CA 1.107 57.486 56.400 -0.035 0.000 0.806 163 E CB 0.261 29.963 29.700 0.003 0.000 0.750 163 E HN 0.336 nan 8.360 nan 0.000 0.458 164 K N 0.739 121.101 120.400 -0.064 0.000 2.417 164 K HA 0.051 4.371 4.320 -0.000 0.000 0.196 164 K C 0.121 176.550 176.600 -0.284 0.000 1.023 164 K CA 0.002 56.271 56.287 -0.030 0.000 1.122 164 K CB 0.369 33.002 32.500 0.222 0.000 0.850 164 K HN 0.061 nan 8.250 nan 0.000 0.521 165 Q N 2.424 121.942 119.800 -0.469 0.000 2.286 165 Q HA 0.086 4.426 4.340 -0.000 0.000 0.267 165 Q C -2.360 173.510 176.000 -0.216 0.000 1.028 165 Q CA -1.765 53.700 55.803 -0.563 0.000 0.901 165 Q CB 0.812 29.299 28.738 -0.419 0.000 1.183 165 Q HN -0.025 nan 8.270 nan 0.000 0.392 166 P HA -0.034 nan 4.420 nan 0.000 0.271 166 P C -0.715 176.594 177.300 0.015 0.000 1.244 166 P CA -0.284 62.804 63.100 -0.020 0.000 0.793 166 P CB 0.601 32.319 31.700 0.030 0.000 0.984 167 S N 0.097 115.826 115.700 0.049 0.000 2.568 167 S HA -0.005 4.465 4.470 -0.000 0.000 0.282 167 S C 0.414 175.184 174.600 0.284 0.000 1.338 167 S CA 0.178 58.449 58.200 0.118 0.000 1.045 167 S CB -0.463 62.795 63.200 0.096 0.000 0.873 167 S HN 0.305 nan 8.310 nan 0.000 0.516 168 D N 1.225 121.793 120.400 0.280 0.000 2.535 168 D HA 0.248 4.888 4.640 -0.000 0.000 0.229 168 D C -1.024 175.505 176.300 0.380 0.000 1.238 168 D CA -0.214 54.023 54.000 0.394 0.000 0.824 168 D CB 0.240 41.146 40.800 0.176 0.000 1.045 168 D HN 0.506 nan 8.370 nan 0.000 0.500 169 D N 1.195 121.712 120.400 0.196 0.000 2.402 169 D HA -0.008 4.632 4.640 -0.000 0.000 0.235 169 D C 1.546 177.583 176.300 -0.438 0.000 1.226 169 D CA -0.092 53.889 54.000 -0.033 0.000 0.918 169 D CB 0.779 41.473 40.800 -0.176 0.000 1.043 169 D HN 0.192 nan 8.370 nan 0.000 0.506 170 N N 2.876 121.414 118.700 -0.271 0.000 2.223 170 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 170 N C 1.743 177.070 175.510 -0.304 0.000 1.016 170 N CA 0.844 53.588 53.050 -0.511 0.000 0.863 170 N CB -0.597 37.857 38.487 -0.054 0.000 0.983 170 N HN 0.607 nan 8.380 nan 0.000 0.429 171 W N 0.297 121.457 121.300 -0.233 0.000 2.595 171 W HA 0.202 4.862 4.660 -0.000 0.000 0.257 171 W C 0.367 176.794 176.519 -0.153 0.000 1.267 171 W CA -0.066 57.190 57.345 -0.148 0.000 1.300 171 W CB -0.698 28.712 29.460 -0.084 0.000 1.120 171 W HN 0.003 nan 8.180 nan 0.000 0.618 172 L N 1.593 122.327 121.223 -0.814 0.000 2.965 172 L HA 0.190 4.530 4.340 -0.000 0.000 0.254 172 L C 0.267 176.855 176.870 -0.470 0.000 1.220 172 L CA -0.083 54.300 54.840 -0.762 0.000 1.023 172 L CB -1.054 40.413 42.059 -0.987 0.000 1.355 172 L HN -0.013 nan 8.230 nan 0.000 0.545 173 N N -0.254 118.156 118.700 -0.484 0.000 2.681 173 N HA -0.294 4.446 4.740 -0.000 0.000 0.250 173 N C -0.050 175.360 175.510 -0.167 0.000 1.133 173 N CA 0.686 53.533 53.050 -0.339 0.000 0.732 173 N CB -1.052 37.404 38.487 -0.051 0.000 1.107 173 N HN 0.305 nan 8.380 nan 0.000 0.559 174 F N -2.115 117.803 119.950 -0.053 0.000 3.048 174 F HA -0.289 4.238 4.527 -0.000 0.000 0.287 174 F C 0.946 176.650 175.800 -0.161 0.000 0.796 174 F CA 1.258 59.194 58.000 -0.108 0.000 1.111 174 F CB -2.010 36.905 39.000 -0.142 0.000 1.320 174 F HN 0.456 nan 8.300 nan 0.000 0.430 175 D N -2.076 118.307 120.400 -0.029 0.000 2.523 175 D HA 0.393 5.033 4.640 -0.000 0.000 0.269 175 D C 1.247 177.504 176.300 -0.072 0.000 1.374 175 D CA 0.557 54.531 54.000 -0.042 0.000 0.820 175 D CB 0.118 40.929 40.800 0.019 0.000 1.211 175 D HN 0.662 nan 8.370 nan 0.000 0.502 176 G N 0.256 108.971 108.800 -0.142 0.000 2.132 176 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.228 176 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.228 176 G C 0.248 175.061 174.900 -0.145 0.000 1.000 176 G CA 0.383 45.387 45.100 -0.160 0.000 0.693 176 G HN 0.990 nan 8.290 nan 0.000 0.515 177 T N -1.759 112.709 114.554 -0.143 0.000 2.907 177 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 177 T C 0.112 174.729 174.700 -0.140 0.000 1.043 177 T CA -1.017 61.023 62.100 -0.101 0.000 1.003 177 T CB 2.365 71.216 68.868 -0.028 0.000 1.084 177 T HN 0.513 nan 8.240 nan 0.000 0.483 178 L N 2.912 124.081 121.223 -0.091 0.000 2.380 178 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 178 L C 1.753 178.604 176.870 -0.031 0.000 1.138 178 L CA -0.800 54.005 54.840 -0.058 0.000 0.832 178 L CB 0.798 42.862 42.059 0.009 0.000 1.124 178 L HN 0.691 nan 8.230 nan 0.000 0.454 179 L N 3.753 124.969 121.223 -0.011 0.000 2.051 179 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 179 L C 2.157 179.036 176.870 0.016 0.000 1.076 179 L CA 2.413 57.255 54.840 0.004 0.000 0.758 179 L CB -0.748 41.342 42.059 0.050 0.000 0.890 179 L HN 0.794 nan 8.230 nan 0.000 0.433 180 G N -0.989 107.832 108.800 0.035 0.000 2.479 180 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 180 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 180 G C 1.260 176.153 174.900 -0.011 0.000 1.115 180 G CA 0.904 46.022 45.100 0.029 0.000 0.757 180 G HN 0.521 nan 8.290 nan 0.000 0.560 181 N N -0.013 118.666 118.700 -0.034 0.000 2.336 181 N HA 0.153 4.893 4.740 -0.000 0.000 0.189 181 N C 1.871 177.302 175.510 -0.131 0.000 1.113 181 N CA -0.095 52.907 53.050 -0.079 0.000 0.858 181 N CB 0.277 38.717 38.487 -0.078 0.000 0.970 181 N HN 0.269 nan 8.380 nan 0.000 0.471 182 L N 0.066 121.239 121.223 -0.083 0.000 2.353 182 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 182 L C 1.194 177.978 176.870 -0.144 0.000 1.133 182 L CA 0.480 55.305 54.840 -0.025 0.000 0.798 182 L CB -0.144 41.925 42.059 0.017 0.000 0.922 182 L HN 0.088 nan 8.230 nan 0.000 0.445 183 L N -0.730 120.320 121.223 -0.288 0.000 2.549 183 L HA -0.178 4.162 4.340 -0.000 0.000 0.230 183 L C 2.050 178.806 176.870 -0.191 0.000 1.162 183 L CA 1.086 55.611 54.840 -0.525 0.000 0.834 183 L CB -0.571 41.242 42.059 -0.409 0.000 0.947 183 L HN 0.195 nan 8.230 nan 0.000 0.452 184 I N -1.633 118.803 120.570 -0.223 0.000 2.928 184 I HA -0.062 4.108 4.170 -0.000 0.000 0.266 184 I C 0.659 176.674 176.117 -0.169 0.000 1.234 184 I CA 0.515 61.682 61.300 -0.222 0.000 1.483 184 I CB -0.155 37.626 38.000 -0.365 0.000 1.097 184 I HN -0.148 nan 8.210 nan 0.000 0.455 185 F N 1.349 121.334 119.950 0.059 0.000 2.403 185 F HA 0.482 5.009 4.527 -0.000 0.000 0.326 185 F C -1.918 173.928 175.800 0.077 0.000 1.081 185 F CA -3.128 54.915 58.000 0.072 0.000 1.041 185 F CB -0.562 38.471 39.000 0.055 0.000 1.234 185 F HN -0.237 nan 8.300 nan 0.000 0.503 186 P HA 0.079 nan 4.420 nan 0.000 0.263 186 P C -0.907 176.432 177.300 0.065 0.000 1.195 186 P CA 0.782 63.862 63.100 -0.033 0.000 0.762 186 P CB 0.102 31.670 31.700 -0.219 0.000 0.799 187 H N 1.298 120.308 119.070 -0.100 0.000 2.967 187 H HA 0.527 5.083 4.556 -0.000 0.000 0.318 187 H C -1.552 173.685 175.328 -0.150 0.000 1.375 187 H CA -0.845 55.118 56.048 -0.141 0.000 1.132 187 H CB 1.170 30.826 29.762 -0.177 0.000 1.848 187 H HN 0.337 nan 8.280 nan 0.000 0.524 188 Q N 0.190 119.875 119.800 -0.190 0.000 2.590 188 Q HA 0.443 4.783 4.340 -0.000 0.000 0.295 188 Q C -1.676 174.233 176.000 -0.151 0.000 0.973 188 Q CA -0.817 54.892 55.803 -0.156 0.000 0.768 188 Q CB 3.288 31.969 28.738 -0.095 0.000 1.479 188 Q HN 0.393 nan 8.270 nan 0.000 0.419 189 F N 0.763 120.753 119.950 0.067 0.000 2.532 189 F HA 0.518 5.045 4.527 -0.000 0.000 0.321 189 F C -0.067 175.756 175.800 0.038 0.000 1.089 189 F CA -0.584 57.459 58.000 0.072 0.000 0.926 189 F CB 1.354 40.407 39.000 0.089 0.000 1.168 189 F HN 0.283 nan 8.300 nan 0.000 0.459 190 I N 3.238 123.952 120.570 0.241 0.000 2.361 190 I HA 0.188 4.358 4.170 -0.000 0.000 0.282 190 I C -0.500 175.742 176.117 0.209 0.000 1.075 190 I CA -0.436 60.958 61.300 0.157 0.000 1.205 190 I CB 0.410 38.454 38.000 0.074 0.000 1.406 190 I HN 0.434 nan 8.210 nan 0.000 0.481 191 N N 6.143 124.950 118.700 0.179 0.000 2.462 191 N HA 0.263 5.003 4.740 -0.000 0.000 0.242 191 N C 0.940 176.526 175.510 0.128 0.000 1.010 191 N CA -0.218 52.921 53.050 0.148 0.000 0.939 191 N CB 1.132 39.664 38.487 0.074 0.000 1.127 191 N HN 0.519 nan 8.380 nan 0.000 0.509 192 L N 2.902 124.223 121.223 0.163 0.000 2.137 192 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 192 L C 2.103 179.016 176.870 0.072 0.000 1.085 192 L CA 1.419 56.336 54.840 0.129 0.000 0.760 192 L CB -0.240 41.905 42.059 0.143 0.000 0.893 192 L HN 0.637 nan 8.230 nan 0.000 0.434 193 R N -0.976 119.556 120.500 0.054 0.000 2.189 193 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 193 R C 1.792 178.101 176.300 0.016 0.000 1.074 193 R CA 1.382 57.493 56.100 0.019 0.000 0.991 193 R CB -0.344 29.957 30.300 0.000 0.000 0.883 193 R HN 0.200 nan 8.270 nan 0.000 0.457 194 S N -0.040 115.678 115.700 0.031 0.000 2.641 194 S HA 0.112 4.582 4.470 -0.000 0.000 0.239 194 S C 0.111 174.731 174.600 0.033 0.000 1.081 194 S CA -0.139 58.077 58.200 0.027 0.000 0.904 194 S CB -0.020 63.197 63.200 0.028 0.000 0.803 194 S HN 0.511 nan 8.310 nan 0.000 0.510 195 N N 1.756 120.484 118.700 0.046 0.000 2.455 195 N HA 0.291 5.031 4.740 -0.000 0.000 0.278 195 N C -1.260 174.274 175.510 0.041 0.000 1.291 195 N CA -0.673 52.401 53.050 0.040 0.000 0.780 195 N CB 0.890 39.402 38.487 0.042 0.000 1.520 195 N HN 0.159 nan 8.380 nan 0.000 0.486 196 N N -1.815 116.899 118.700 0.022 0.000 2.200 196 N HA 0.152 4.892 4.740 -0.000 0.000 0.224 196 N C -1.018 174.471 175.510 -0.035 0.000 1.179 196 N CA -0.265 52.791 53.050 0.010 0.000 0.877 196 N CB 0.166 38.657 38.487 0.007 0.000 1.072 196 N HN 0.669 nan 8.380 nan 0.000 0.519 197 S N -1.779 113.888 115.700 -0.055 0.000 2.587 197 S HA 0.823 5.293 4.470 -0.000 0.000 0.269 197 S C -1.707 172.809 174.600 -0.140 0.000 1.154 197 S CA -0.694 57.401 58.200 -0.176 0.000 0.824 197 S CB 1.238 64.288 63.200 -0.249 0.000 1.118 197 S HN 0.449 nan 8.310 nan 0.000 0.462 198 A N 0.790 123.469 122.820 -0.235 0.000 2.414 198 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 198 A C -0.601 176.906 177.584 -0.129 0.000 1.054 198 A CA -0.751 51.206 52.037 -0.133 0.000 0.724 198 A CB 1.798 20.728 19.000 -0.115 0.000 1.267 198 A HN 0.905 nan 8.150 nan 0.000 0.418 199 T N 2.290 116.831 114.554 -0.022 0.000 2.881 199 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 199 T C -1.047 173.635 174.700 -0.030 0.000 0.990 199 T CA -0.097 62.032 62.100 0.049 0.000 0.976 199 T CB 0.553 69.514 68.868 0.156 0.000 0.970 199 T HN 0.445 nan 8.240 nan 0.000 0.438 200 L N 3.764 124.941 121.223 -0.077 0.000 2.385 200 L HA 0.657 4.997 4.340 -0.000 0.000 0.273 200 L C -0.933 175.811 176.870 -0.209 0.000 0.990 200 L CA -0.656 54.091 54.840 -0.155 0.000 0.821 200 L CB 1.763 43.698 42.059 -0.206 0.000 1.279 200 L HN 0.541 nan 8.230 nan 0.000 0.412 201 I N 3.990 124.405 120.570 -0.259 0.000 2.355 201 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 201 I C -0.323 175.548 176.117 -0.411 0.000 0.999 201 I CA -0.523 60.541 61.300 -0.394 0.000 1.163 201 I CB 1.783 39.429 38.000 -0.589 0.000 1.316 201 I HN 0.320 nan 8.210 nan 0.000 0.454 202 V N 5.999 125.645 119.914 -0.448 0.000 2.555 202 V HA 0.788 4.908 4.120 -0.000 0.000 0.302 202 V C -2.642 173.305 176.094 -0.245 0.000 1.038 202 V CA -1.996 60.040 62.300 -0.441 0.000 0.887 202 V CB 1.602 32.815 31.823 -1.017 0.000 0.991 202 V HN 0.478 nan 8.190 nan 0.000 0.434 203 P HA 0.250 nan 4.420 nan 0.000 0.279 203 P C -1.303 176.159 177.300 0.269 0.000 1.276 203 P CA -0.491 62.646 63.100 0.062 0.000 0.801 203 P CB 0.892 32.683 31.700 0.151 0.000 1.127 204 Y N 0.482 120.796 120.300 0.023 0.000 2.402 204 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 204 Y C -0.703 175.248 175.900 0.085 0.000 1.076 204 Y CA 0.249 58.386 58.100 0.062 0.000 1.299 204 Y CB 0.251 38.644 38.460 -0.112 0.000 1.197 204 Y HN -0.008 nan 8.280 nan 0.000 0.517 205 V N 7.444 127.085 119.914 -0.454 0.000 2.483 205 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 205 V C -0.723 174.936 176.094 -0.724 0.000 1.027 205 V CA -0.729 61.302 62.300 -0.449 0.000 0.855 205 V CB 1.431 33.036 31.823 -0.363 0.000 0.995 205 V HN 0.891 nan 8.190 nan 0.000 0.424 206 N N 2.544 120.953 118.700 -0.485 0.000 3.322 206 N HA 0.445 5.185 4.740 -0.000 0.000 0.233 206 N C 0.138 175.578 175.510 -0.115 0.000 1.399 206 N CA 0.107 52.961 53.050 -0.327 0.000 0.894 206 N CB 1.970 40.209 38.487 -0.414 0.000 1.440 206 N HN 0.532 nan 8.380 nan 0.000 0.503 207 A N -0.138 122.653 122.820 -0.048 0.000 2.251 207 A HA 0.328 4.648 4.320 -0.000 0.000 0.209 207 A C 0.336 177.935 177.584 0.025 0.000 1.187 207 A CA 0.978 53.005 52.037 -0.015 0.000 0.823 207 A CB -0.402 18.585 19.000 -0.021 0.000 0.846 207 A HN 0.636 nan 8.150 nan 0.000 0.486 208 V N -4.609 115.342 119.914 0.062 0.000 2.823 208 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 208 V C -1.999 174.192 176.094 0.161 0.000 1.072 208 V CA -1.768 60.585 62.300 0.088 0.000 0.937 208 V CB 1.767 33.638 31.823 0.080 0.000 1.013 208 V HN 0.053 nan 8.190 nan 0.000 0.430 209 P HA -0.035 nan 4.420 nan 0.000 0.218 209 P C 0.301 177.585 177.300 -0.026 0.000 1.149 209 P CA 1.357 64.510 63.100 0.088 0.000 0.817 209 P CB 0.322 32.037 31.700 0.025 0.000 0.785 210 M N -1.945 117.637 119.600 -0.029 0.000 2.622 210 M HA 0.434 4.914 4.480 -0.000 0.000 0.276 210 M C -1.134 175.144 176.300 -0.038 0.000 1.265 210 M CA -0.657 54.553 55.300 -0.150 0.000 0.850 210 M CB 2.854 35.334 32.600 -0.200 0.000 1.720 210 M HN -0.287 nan 8.290 nan 0.000 0.465 211 D N -0.294 120.065 120.400 -0.068 0.000 2.665 211 D HA 0.272 4.911 4.640 -0.000 0.000 0.287 211 D C -1.473 174.731 176.300 -0.161 0.000 1.266 211 D CA -0.190 53.776 54.000 -0.058 0.000 0.830 211 D CB 2.367 43.260 40.800 0.156 0.000 1.356 211 D HN 0.488 nan 8.370 nan 0.000 0.437 212 S N 0.782 116.388 115.700 -0.158 0.000 2.488 212 S HA 0.143 4.613 4.470 -0.000 0.000 0.278 212 S C 1.486 176.111 174.600 0.041 0.000 1.259 212 S CA -0.134 58.002 58.200 -0.107 0.000 1.061 212 S CB 0.124 63.355 63.200 0.052 0.000 0.910 212 S HN 0.393 nan 8.310 nan 0.000 0.491 213 M N 4.504 124.112 119.600 0.014 0.000 2.562 213 M HA -0.002 4.478 4.480 -0.000 0.000 0.257 213 M C 1.498 177.834 176.300 0.059 0.000 1.099 213 M CA 0.520 55.845 55.300 0.042 0.000 1.099 213 M CB -0.035 32.570 32.600 0.008 0.000 1.427 213 M HN 0.590 nan 8.290 nan 0.000 0.489 214 V N 0.960 120.909 119.914 0.058 0.000 2.446 214 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 214 V C 2.280 178.553 176.094 0.299 0.000 1.039 214 V CA 1.546 63.924 62.300 0.130 0.000 1.045 214 V CB -0.532 31.361 31.823 0.118 0.000 0.681 214 V HN 0.532 nan 8.190 nan 0.000 0.459 215 R N -0.444 120.230 120.500 0.290 0.000 2.397 215 R HA 0.122 4.462 4.340 -0.000 0.000 0.241 215 R C 0.341 176.861 176.300 0.368 0.000 0.914 215 R CA -0.020 56.301 56.100 0.368 0.000 1.071 215 R CB 0.028 30.495 30.300 0.279 0.000 1.116 215 R HN 0.514 nan 8.270 nan 0.000 0.524 216 H N 1.081 120.258 119.070 0.178 0.000 2.906 216 H HA 0.407 4.963 4.556 -0.000 0.000 0.324 216 H C -1.360 174.018 175.328 0.084 0.000 0.973 216 H CA -1.429 54.682 56.048 0.105 0.000 1.321 216 H CB 0.987 30.786 29.762 0.062 0.000 1.535 216 H HN -0.033 nan 8.280 nan 0.000 0.518 217 N N 4.474 123.253 118.700 0.132 0.000 2.414 217 N HA 0.079 4.819 4.740 -0.000 0.000 0.256 217 N C 0.663 176.040 175.510 -0.222 0.000 1.029 217 N CA -0.245 52.775 53.050 -0.051 0.000 0.948 217 N CB 0.950 39.390 38.487 -0.078 0.000 1.102 217 N HN 0.675 nan 8.380 nan 0.000 0.496 218 N N 1.139 119.655 118.700 -0.307 0.000 2.173 218 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 218 N C -0.068 175.212 175.510 -0.383 0.000 1.025 218 N CA 1.083 53.861 53.050 -0.453 0.000 0.852 218 N CB 0.190 38.456 38.487 -0.368 0.000 0.998 218 N HN 0.500 nan 8.380 nan 0.000 0.427 219 W N 0.472 121.705 121.300 -0.111 0.000 2.781 219 W HA 0.461 5.120 4.660 -0.000 0.000 0.345 219 W C -0.508 175.946 176.519 -0.109 0.000 1.085 219 W CA -0.510 56.769 57.345 -0.110 0.000 1.198 219 W CB 1.548 30.953 29.460 -0.090 0.000 1.423 219 W HN -0.353 nan 8.180 nan 0.000 0.532 220 S N 2.325 118.140 115.700 0.191 0.000 2.561 220 S HA 0.455 4.925 4.470 -0.000 0.000 0.303 220 S C -1.479 173.196 174.600 0.125 0.000 1.110 220 S CA -0.668 57.602 58.200 0.117 0.000 1.034 220 S CB 1.125 64.360 63.200 0.058 0.000 1.010 220 S HN 0.373 nan 8.310 nan 0.000 0.482 221 L N 5.175 126.513 121.223 0.192 0.000 2.257 221 L HA 0.649 4.989 4.340 -0.000 0.000 0.290 221 L C -1.129 175.942 176.870 0.334 0.000 1.044 221 L CA -0.116 54.838 54.840 0.191 0.000 0.810 221 L CB 0.635 42.788 42.059 0.157 0.000 1.193 221 L HN 0.428 nan 8.230 nan 0.000 0.425 222 V N 7.041 127.096 119.914 0.235 0.000 2.448 222 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 222 V C -0.016 176.241 176.094 0.271 0.000 1.025 222 V CA -0.425 62.059 62.300 0.306 0.000 0.859 222 V CB 1.677 33.636 31.823 0.226 0.000 0.988 222 V HN 0.608 nan 8.190 nan 0.000 0.431 223 I N 6.026 126.816 120.570 0.366 0.000 2.411 223 I HA 0.477 4.647 4.170 -0.000 0.000 0.284 223 I C -1.061 175.252 176.117 0.326 0.000 1.012 223 I CA -0.394 61.096 61.300 0.318 0.000 1.119 223 I CB 1.652 39.883 38.000 0.385 0.000 1.261 223 I HN 0.325 nan 8.210 nan 0.000 0.448 224 I N 8.344 129.026 120.570 0.188 0.000 2.418 224 I HA 0.347 4.516 4.170 -0.000 0.000 0.287 224 I C -2.376 173.796 176.117 0.091 0.000 1.008 224 I CA -2.621 58.756 61.300 0.130 0.000 1.104 224 I CB 1.883 39.956 38.000 0.121 0.000 1.264 224 I HN 0.243 nan 8.210 nan 0.000 0.438 225 P HA 0.089 nan 4.420 nan 0.000 0.279 225 P C 0.944 178.354 177.300 0.183 0.000 1.318 225 P CA -0.060 63.097 63.100 0.096 0.000 0.819 225 P CB 0.995 32.788 31.700 0.156 0.000 0.927 226 V N 1.184 121.223 119.914 0.208 0.000 2.951 226 V HA 0.081 4.201 4.120 -0.000 0.000 0.255 226 V C 0.653 176.857 176.094 0.183 0.000 1.088 226 V CA 0.760 63.176 62.300 0.193 0.000 1.109 226 V CB -0.680 31.281 31.823 0.231 0.000 0.724 226 V HN 0.358 nan 8.190 nan 0.000 0.471 227 C N 1.707 121.148 119.300 0.235 0.000 2.346 227 C HA 0.469 4.929 4.460 -0.000 0.000 0.326 227 C C 0.152 175.324 174.990 0.302 0.000 1.224 227 C CA -0.898 58.245 59.018 0.208 0.000 1.408 227 C CB 0.543 28.381 27.740 0.164 0.000 2.089 227 C HN 0.671 nan 8.230 nan 0.000 0.456 228 Q N 1.968 121.903 119.800 0.225 0.000 2.304 228 Q HA 0.086 4.426 4.340 -0.000 0.000 0.301 228 Q C -0.255 175.813 176.000 0.113 0.000 1.063 228 Q CA -0.043 55.890 55.803 0.217 0.000 0.947 228 Q CB 0.500 29.308 28.738 0.117 0.000 1.201 228 Q HN 0.736 nan 8.270 nan 0.000 0.389 229 L N 4.607 125.806 121.223 -0.041 0.000 2.477 229 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 229 L C -0.961 175.777 176.870 -0.220 0.000 1.157 229 L CA 1.085 55.665 54.840 -0.433 0.000 0.889 229 L CB 0.557 41.947 42.059 -1.115 0.000 1.158 229 L HN 0.678 nan 8.230 nan 0.000 0.473 230 Q N 3.767 123.468 119.800 -0.164 0.000 2.345 230 Q HA 0.775 5.115 4.340 -0.000 0.000 0.275 230 Q C -1.150 174.739 176.000 -0.184 0.000 1.063 230 Q CA -0.706 55.019 55.803 -0.130 0.000 0.819 230 Q CB 2.338 31.034 28.738 -0.069 0.000 1.356 230 Q HN 0.836 nan 8.270 nan 0.000 0.418 231 S N 0.258 115.821 115.700 -0.227 0.000 2.643 231 S HA 0.316 4.786 4.470 -0.000 0.000 0.266 231 S C -1.076 173.395 174.600 -0.214 0.000 1.130 231 S CA -0.902 57.094 58.200 -0.339 0.000 0.817 231 S CB 0.783 63.435 63.200 -0.914 0.000 1.107 231 S HN 0.709 nan 8.310 nan 0.000 0.471 232 N N 0.569 119.160 118.700 -0.181 0.000 2.279 232 N HA 0.205 4.945 4.740 -0.000 0.000 0.226 232 N C -0.508 174.936 175.510 -0.109 0.000 1.126 232 N CA 0.016 53.001 53.050 -0.109 0.000 0.846 232 N CB 0.030 38.478 38.487 -0.066 0.000 1.050 232 N HN 0.523 nan 8.380 nan 0.000 0.502 233 N N 1.434 120.047 118.700 -0.145 0.000 2.664 233 N HA 0.098 4.838 4.740 -0.000 0.000 0.287 233 N C 0.841 176.319 175.510 -0.053 0.000 1.869 233 N CA -0.287 52.716 53.050 -0.078 0.000 0.832 233 N CB 0.022 38.487 38.487 -0.036 0.000 1.293 233 N HN 0.166 nan 8.380 nan 0.000 0.498 234 I N -1.841 118.694 120.570 -0.060 0.000 2.567 234 I HA -0.114 4.056 4.170 -0.000 0.000 0.257 234 I C 1.663 177.781 176.117 0.000 0.000 1.184 234 I CA 1.237 62.516 61.300 -0.036 0.000 1.451 234 I CB -0.345 37.630 38.000 -0.041 0.000 1.089 234 I HN 0.222 nan 8.210 nan 0.000 0.441 235 S N 0.704 116.406 115.700 0.003 0.000 2.423 235 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 235 S C 0.951 175.567 174.600 0.027 0.000 1.014 235 S CA 0.511 58.718 58.200 0.013 0.000 0.965 235 S CB -1.127 62.077 63.200 0.007 0.000 0.785 235 S HN 0.682 nan 8.310 nan 0.000 0.495 236 N N 1.104 119.829 118.700 0.042 0.000 2.405 236 N HA 0.272 5.011 4.740 -0.000 0.000 0.260 236 N C -0.715 174.830 175.510 0.059 0.000 1.152 236 N CA -0.345 52.738 53.050 0.054 0.000 0.948 236 N CB 0.181 38.718 38.487 0.082 0.000 1.111 236 N HN 0.327 nan 8.380 nan 0.000 0.485 237 I N 3.200 123.796 120.570 0.044 0.000 2.618 237 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 237 I C -0.110 176.034 176.117 0.045 0.000 1.146 237 I CA -0.268 61.062 61.300 0.050 0.000 1.425 237 I CB 0.825 38.855 38.000 0.050 0.000 1.383 237 I HN 0.224 nan 8.210 nan 0.000 0.562 238 V N 8.579 128.529 119.914 0.060 0.000 2.293 238 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 238 V C -2.179 173.994 176.094 0.133 0.000 1.021 238 V CA -1.498 60.839 62.300 0.062 0.000 0.815 238 V CB 0.852 32.686 31.823 0.019 0.000 1.025 238 V HN 0.593 nan 8.190 nan 0.000 0.448 239 P HA 0.537 nan 4.420 nan 0.000 0.278 239 P C -0.675 176.638 177.300 0.022 0.000 1.266 239 P CA -0.509 62.623 63.100 0.054 0.000 0.807 239 P CB 1.224 32.933 31.700 0.015 0.000 1.094 240 I N 0.350 120.868 120.570 -0.086 0.000 2.466 240 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 240 I C -0.420 175.585 176.117 -0.187 0.000 1.026 240 I CA -0.251 60.941 61.300 -0.181 0.000 1.078 240 I CB 2.060 39.814 38.000 -0.409 0.000 1.249 240 I HN 0.135 nan 8.210 nan 0.000 0.429 241 T N 5.309 119.757 114.554 -0.175 0.000 2.841 241 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 241 T C -0.503 174.052 174.700 -0.243 0.000 1.000 241 T CA -0.512 61.483 62.100 -0.176 0.000 0.977 241 T CB 2.285 71.085 68.868 -0.114 0.000 0.979 241 T HN 0.151 nan 8.240 nan 0.000 0.446 242 V N 2.706 122.435 119.914 -0.308 0.000 2.448 242 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 242 V C -0.255 175.693 176.094 -0.244 0.000 1.025 242 V CA -0.690 61.386 62.300 -0.373 0.000 0.859 242 V CB 1.937 33.330 31.823 -0.716 0.000 0.988 242 V HN 0.967 nan 8.190 nan 0.000 0.431 243 S N 5.648 121.268 115.700 -0.134 0.000 2.519 243 S HA 0.735 5.205 4.470 -0.000 0.000 0.309 243 S C -0.596 174.101 174.600 0.162 0.000 1.100 243 S CA -0.405 57.799 58.200 0.006 0.000 1.059 243 S CB 1.229 64.383 63.200 -0.077 0.000 1.008 243 S HN 0.539 nan 8.310 nan 0.000 0.478 244 I N 2.048 122.719 120.570 0.169 0.000 2.465 244 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 244 I C -0.199 175.928 176.117 0.016 0.000 1.014 244 I CA -0.479 60.872 61.300 0.084 0.000 1.093 244 I CB 2.131 40.073 38.000 -0.097 0.000 1.267 244 I HN 0.505 nan 8.210 nan 0.000 0.431 245 S N 7.075 122.624 115.700 -0.252 0.000 2.552 245 S HA 0.573 5.043 4.470 -0.000 0.000 0.314 245 S C -2.614 171.801 174.600 -0.309 0.000 1.099 245 S CA -1.560 56.323 58.200 -0.528 0.000 1.070 245 S CB 1.352 63.769 63.200 -1.305 0.000 0.998 245 S HN 0.194 nan 8.310 nan 0.000 0.474 246 P HA 0.313 nan 4.420 nan 0.000 0.272 246 P C -0.882 176.224 177.300 -0.324 0.000 1.230 246 P CA -0.069 62.836 63.100 -0.325 0.000 0.788 246 P CB 0.456 31.929 31.700 -0.380 0.000 0.949 247 M N 1.040 120.405 119.600 -0.391 0.000 2.326 247 M HA 0.244 4.724 4.480 -0.000 0.000 0.292 247 M C -0.475 175.600 176.300 -0.375 0.000 1.081 247 M CA -0.514 54.581 55.300 -0.342 0.000 0.919 247 M CB 1.693 34.062 32.600 -0.385 0.000 1.634 247 M HN 0.379 nan 8.290 nan 0.000 0.451 248 C N 1.914 120.989 119.300 -0.376 0.000 4.350 248 C HA -0.131 4.329 4.460 -0.000 0.000 0.302 248 C C 1.009 175.789 174.990 -0.350 0.000 1.390 248 C CA 0.338 58.946 59.018 -0.684 0.000 2.016 248 C CB -3.132 23.991 27.740 -1.028 0.000 1.271 248 C HN 0.952 nan 8.230 nan 0.000 0.760 249 A N 1.078 123.826 122.820 -0.120 0.000 2.488 249 A HA 0.504 4.824 4.320 -0.000 0.000 0.249 249 A C 0.406 177.898 177.584 -0.154 0.000 1.083 249 A CA 0.643 52.602 52.037 -0.130 0.000 0.768 249 A CB 0.326 19.454 19.000 0.213 0.000 1.017 249 A HN 0.875 nan 8.150 nan 0.000 0.496 250 E N 1.596 121.463 120.200 -0.555 0.000 2.356 250 E HA 0.727 5.077 4.350 -0.000 0.000 0.275 250 E C -1.724 174.346 176.600 -0.883 0.000 0.904 250 E CA -0.656 55.488 56.400 -0.427 0.000 0.757 250 E CB 1.413 31.040 29.700 -0.123 0.000 1.232 250 E HN 0.367 nan 8.360 nan 0.000 0.442 251 F N 0.592 120.383 119.950 -0.265 0.000 2.593 251 F HA 0.717 5.244 4.527 -0.000 0.000 0.320 251 F C 0.093 175.695 175.800 -0.330 0.000 1.060 251 F CA -0.880 56.883 58.000 -0.395 0.000 0.940 251 F CB 2.515 41.061 39.000 -0.757 0.000 1.268 251 F HN 0.534 nan 8.300 nan 0.000 0.475 252 S N -0.164 115.544 115.700 0.013 0.000 2.579 252 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 252 S C -0.384 174.387 174.600 0.285 0.000 1.141 252 S CA -0.049 58.223 58.200 0.119 0.000 0.843 252 S CB 1.582 64.802 63.200 0.034 0.000 1.122 252 S HN 1.803 nan 8.310 nan 0.000 0.468 253 G N 1.363 110.336 108.800 0.288 0.000 2.470 253 G HA2 0.183 4.143 3.960 -0.000 0.000 0.286 253 G HA3 0.183 4.143 3.960 -0.000 0.000 0.286 253 G C 0.229 175.295 174.900 0.277 0.000 1.115 253 G CA 0.009 45.282 45.100 0.289 0.000 1.122 253 G HN 1.418 nan 8.290 nan 0.000 0.522 254 A N 0.583 123.535 122.820 0.221 0.000 2.425 254 A HA 0.903 5.223 4.320 -0.000 0.000 0.249 254 A C 0.913 178.498 177.584 0.001 0.000 1.084 254 A CA 1.108 53.132 52.037 -0.022 0.000 0.781 254 A CB 0.439 19.422 19.000 -0.028 0.000 1.019 254 A HN 1.775 nan 8.150 nan 0.000 0.490 255 R N 0.515 121.002 120.500 -0.021 0.000 3.519 255 R HA 0.714 5.054 4.340 -0.000 0.000 0.259 255 R C -0.045 176.300 176.300 0.076 0.000 0.988 255 R CA -0.373 55.742 56.100 0.026 0.000 0.836 255 R CB 0.213 30.528 30.300 0.024 0.000 1.632 255 R HN 1.012 nan 8.270 nan 0.000 0.406 256 A N 1.015 123.862 122.820 0.045 0.000 2.310 256 A HA 0.331 4.651 4.320 -0.000 0.000 0.260 256 A C -0.451 177.069 177.584 -0.106 0.000 1.112 256 A CA -0.253 51.803 52.037 0.031 0.000 0.804 256 A CB 0.197 19.191 19.000 -0.010 0.000 1.081 256 A HN 0.537 nan 8.150 nan 0.000 0.499 257 K N 0.482 120.667 120.400 -0.359 0.000 2.297 257 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 257 K C -0.557 175.888 176.600 -0.258 0.000 1.053 257 K CA -0.028 55.884 56.287 -0.624 0.000 0.940 257 K CB 0.248 32.134 32.500 -1.023 0.000 1.019 257 K HN 0.657 nan 8.250 nan 0.000 0.475 258 T N 3.157 117.656 114.554 -0.092 0.000 2.870 258 T HA 0.119 4.469 4.350 -0.000 0.000 0.300 258 T C -0.424 174.236 174.700 -0.066 0.000 0.989 258 T CA -0.407 61.706 62.100 0.022 0.000 1.139 258 T CB 0.701 69.693 68.868 0.206 0.000 0.920 258 T HN 0.258 nan 8.240 nan 0.000 0.537 259 V N 5.061 124.912 119.914 -0.105 0.000 2.384 259 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 259 V C 0.157 176.186 176.094 -0.109 0.000 1.020 259 V CA -0.777 61.417 62.300 -0.176 0.000 0.850 259 V CB 1.638 33.369 31.823 -0.153 0.000 0.987 259 V HN 0.666 nan 8.190 nan 0.000 0.436 260 V N 5.350 125.196 119.914 -0.113 0.000 2.539 260 V HA 0.652 4.772 4.120 -0.000 0.000 0.292 260 V C 0.036 176.087 176.094 -0.072 0.000 1.045 260 V CA 0.053 62.320 62.300 -0.055 0.000 0.945 260 V CB 1.002 32.862 31.823 0.063 0.000 0.993 260 V HN 1.090 nan 8.190 nan 0.000 0.464 261 Q N 0.000 119.745 119.800 -0.091 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 261 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481