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 1yh8_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.983 174.900 0.139 0.000 0.946 2 G CA 0.000 45.241 45.100 0.236 0.000 0.502 3 L N 1.278 122.552 121.223 0.084 0.000 2.325 3 L HA 0.420 4.761 4.340 0.000 0.000 0.279 3 L C 0.760 177.642 176.870 0.019 0.000 1.054 3 L CA -0.932 53.935 54.840 0.044 0.000 0.804 3 L CB 1.499 43.581 42.059 0.038 0.000 1.200 3 L HN 0.555 nan 8.230 nan 0.000 0.436 4 E N 2.650 122.849 120.200 -0.003 0.000 2.437 4 E HA 0.076 4.426 4.350 0.000 0.000 0.263 4 E C -0.829 175.772 176.600 0.001 0.000 1.030 4 E CA 0.427 56.819 56.400 -0.014 0.000 0.934 4 E CB 0.661 30.349 29.700 -0.021 0.000 0.943 4 E HN 0.422 nan 8.360 nan 0.000 0.444 5 K N 0.737 121.140 120.400 0.005 0.000 2.444 5 K HA 0.546 4.866 4.320 0.000 0.000 0.252 5 K C -0.320 176.282 176.600 0.004 0.000 0.993 5 K CA -0.667 55.626 56.287 0.009 0.000 0.847 5 K CB 2.375 34.887 32.500 0.019 0.000 1.340 5 K HN 0.408 nan 8.250 nan 0.000 0.446 6 T N -0.767 113.787 114.554 0.000 0.000 2.626 6 T HA 0.494 4.845 4.350 0.000 0.000 0.299 6 T C -1.483 173.215 174.700 -0.004 0.000 1.181 6 T CA -0.626 61.471 62.100 -0.005 0.000 1.053 6 T CB 1.238 70.101 68.868 -0.009 0.000 1.566 6 T HN 0.404 nan 8.240 nan 0.000 0.486 7 V N 1.180 121.090 119.914 -0.006 0.000 2.834 7 V HA 0.643 4.763 4.120 0.000 0.000 0.313 7 V C 0.936 177.026 176.094 -0.007 0.000 1.060 7 V CA -0.524 61.772 62.300 -0.008 0.000 0.989 7 V CB 1.277 33.094 31.823 -0.010 0.000 1.041 7 V HN 0.927 nan 8.190 nan 0.000 0.459 8 K N 1.197 121.591 120.400 -0.011 0.000 2.366 8 K HA 0.123 4.443 4.320 0.000 0.000 0.198 8 K C 0.251 176.845 176.600 -0.010 0.000 1.044 8 K CA 1.264 57.545 56.287 -0.010 0.000 0.973 8 K CB 0.044 32.537 32.500 -0.012 0.000 0.767 8 K HN 0.987 nan 8.250 nan 0.000 0.475 9 E N -0.573 119.618 120.200 -0.015 0.000 2.403 9 E HA 0.207 4.557 4.350 0.000 0.000 0.280 9 E C -1.542 175.034 176.600 -0.041 0.000 1.101 9 E CA -1.116 55.273 56.400 -0.018 0.000 0.856 9 E CB 0.716 30.402 29.700 -0.023 0.000 1.303 9 E HN -0.200 nan 8.360 nan 0.000 0.441 10 K N 1.135 121.501 120.400 -0.056 0.000 2.527 10 K HA 0.190 4.510 4.320 0.000 0.000 0.278 10 K C -0.429 176.087 176.600 -0.141 0.000 0.981 10 K CA 0.392 56.591 56.287 -0.146 0.000 1.009 10 K CB 0.206 32.592 32.500 -0.190 0.000 0.895 10 K HN 0.313 nan 8.250 nan 0.000 0.493 11 L N 1.871 122.999 121.223 -0.158 0.000 2.409 11 L HA 0.304 4.644 4.340 0.000 0.000 0.272 11 L C -0.356 176.363 176.870 -0.251 0.000 0.980 11 L CA -0.720 54.003 54.840 -0.195 0.000 0.826 11 L CB 2.030 44.050 42.059 -0.066 0.000 1.268 11 L HN 0.748 nan 8.230 nan 0.000 0.407 12 S N 1.295 116.739 115.700 -0.427 0.000 2.566 12 S HA 0.879 5.349 4.470 0.000 0.000 0.298 12 S C -0.982 173.263 174.600 -0.592 0.000 1.083 12 S CA -0.677 57.344 58.200 -0.299 0.000 0.978 12 S CB 1.996 65.116 63.200 -0.133 0.000 1.073 12 S HN 0.299 nan 8.310 nan 0.000 0.491 13 F N 0.139 120.143 119.950 0.090 0.000 2.588 13 F HA 0.668 5.195 4.527 0.000 0.000 0.310 13 F C -0.072 175.782 175.800 0.090 0.000 1.082 13 F CA -0.606 57.477 58.000 0.138 0.000 0.929 13 F CB 2.227 41.419 39.000 0.320 0.000 1.254 13 F HN 0.909 nan 8.300 nan 0.000 0.455 14 E N 0.580 120.925 120.200 0.242 0.000 2.413 14 E HA 0.892 5.243 4.350 0.000 0.000 0.277 14 E C -0.748 175.908 176.600 0.094 0.000 0.958 14 E CA -1.294 55.167 56.400 0.102 0.000 0.779 14 E CB 2.808 32.616 29.700 0.179 0.000 1.278 14 E HN 0.924 nan 8.360 nan 0.000 0.456 15 G N -0.068 108.717 108.800 -0.024 0.000 2.333 15 G HA2 0.295 4.255 3.960 0.000 0.000 0.288 15 G HA3 0.295 4.255 3.960 0.000 0.000 0.288 15 G C -1.625 173.263 174.900 -0.021 0.000 1.286 15 G CA -0.269 44.862 45.100 0.051 0.000 0.865 15 G HN 0.694 nan 8.290 nan 0.000 0.506 16 V N 0.064 119.994 119.914 0.026 0.000 2.863 16 V HA 0.788 4.908 4.120 0.000 0.000 0.307 16 V C 0.996 177.076 176.094 -0.023 0.000 1.061 16 V CA 0.482 62.789 62.300 0.012 0.000 1.024 16 V CB 1.491 33.332 31.823 0.029 0.000 1.049 16 V HN 1.737 nan 8.190 nan 0.000 0.471 17 G N 3.795 112.578 108.800 -0.030 0.000 2.338 17 G HA2 0.369 4.330 3.960 0.000 0.000 0.298 17 G HA3 0.369 4.330 3.960 0.000 0.000 0.298 17 G C 0.625 175.487 174.900 -0.063 0.000 1.140 17 G CA -0.267 44.809 45.100 -0.040 0.000 0.860 17 G HN 0.949 nan 8.290 nan 0.000 0.470 18 I N 1.261 121.758 120.570 -0.122 0.000 2.335 18 I HA -0.203 3.967 4.170 0.000 0.000 0.251 18 I C 1.835 177.799 176.117 -0.254 0.000 1.129 18 I CA 1.170 62.340 61.300 -0.217 0.000 1.402 18 I CB 0.190 37.996 38.000 -0.324 0.000 1.069 18 I HN 0.566 nan 8.210 nan 0.000 0.424 19 H N -0.490 118.544 119.070 -0.059 0.000 2.388 19 H HA 0.009 4.566 4.556 0.000 0.000 0.304 19 H C 2.362 177.650 175.328 -0.067 0.000 1.049 19 H CA 1.933 57.940 56.048 -0.068 0.000 1.371 19 H CB -0.497 29.225 29.762 -0.068 0.000 1.436 19 H HN 0.407 nan 8.280 nan 0.000 0.544 20 T N -2.249 112.344 114.554 0.065 0.000 2.904 20 T HA 0.075 4.425 4.350 0.000 0.000 0.267 20 T C 1.913 176.616 174.700 0.004 0.000 1.059 20 T CA 1.344 63.453 62.100 0.015 0.000 1.137 20 T CB -0.320 68.546 68.868 -0.002 0.000 0.879 20 T HN 0.515 nan 8.240 nan 0.000 0.467 21 G N 1.393 110.192 108.800 -0.001 0.000 2.179 21 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 21 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 21 G C -0.164 174.747 174.900 0.019 0.000 0.977 21 G CA 0.311 45.411 45.100 -0.001 0.000 0.641 21 G HN 0.717 nan 8.290 nan 0.000 0.533 22 E N -0.613 119.600 120.200 0.021 0.000 2.318 22 E HA 0.539 4.889 4.350 0.000 0.000 0.265 22 E C 0.013 176.657 176.600 0.073 0.000 1.069 22 E CA -1.004 55.427 56.400 0.051 0.000 0.893 22 E CB 1.042 30.764 29.700 0.036 0.000 1.076 22 E HN 0.383 nan 8.360 nan 0.000 0.414 23 Y N 1.526 121.830 120.300 0.006 0.000 2.379 23 Y HA 0.230 4.780 4.550 0.000 0.000 0.337 23 Y C -0.365 175.550 175.900 0.024 0.000 1.238 23 Y CA 0.015 58.126 58.100 0.017 0.000 1.405 23 Y CB 0.709 39.179 38.460 0.016 0.000 1.310 23 Y HN 0.531 nan 8.280 nan 0.000 0.569 24 S N 4.615 119.709 115.700 -1.010 0.000 2.552 24 S HA 0.491 4.961 4.470 0.000 0.000 0.272 24 S C -1.629 172.518 174.600 -0.755 0.000 1.150 24 S CA -1.323 56.445 58.200 -0.720 0.000 0.849 24 S CB 1.859 64.902 63.200 -0.262 0.000 1.113 24 S HN 0.865 nan 8.310 nan 0.000 0.458 25 K N 1.208 121.388 120.400 -0.367 0.000 2.426 25 K HA 0.723 5.044 4.320 0.000 0.000 0.251 25 K C -1.710 174.908 176.600 0.030 0.000 0.941 25 K CA -0.939 55.277 56.287 -0.119 0.000 0.808 25 K CB 1.484 33.984 32.500 -0.000 0.000 1.265 25 K HN 0.770 nan 8.250 nan 0.000 0.432 26 L N 4.386 125.686 121.223 0.127 0.000 2.330 26 L HA 0.615 4.955 4.340 0.000 0.000 0.271 26 L C -0.520 176.433 176.870 0.138 0.000 1.013 26 L CA -1.162 53.776 54.840 0.163 0.000 0.816 26 L CB 1.792 43.992 42.059 0.235 0.000 1.287 26 L HN 0.598 nan 8.230 nan 0.000 0.435 27 I N 2.985 123.603 120.570 0.079 0.000 2.563 27 I HA 0.222 4.392 4.170 0.000 0.000 0.281 27 I C -0.990 175.036 176.117 -0.151 0.000 1.110 27 I CA -0.368 60.894 61.300 -0.064 0.000 1.073 27 I CB 1.992 39.938 38.000 -0.089 0.000 1.215 27 I HN 0.324 nan 8.210 nan 0.000 0.460 28 I N 5.805 126.301 120.570 -0.123 0.000 2.379 28 I HA 0.187 4.357 4.170 0.000 0.000 0.290 28 I C 0.452 176.438 176.117 -0.219 0.000 1.063 28 I CA 0.184 61.420 61.300 -0.107 0.000 1.351 28 I CB -0.197 37.794 38.000 -0.016 0.000 1.410 28 I HN 0.380 nan 8.210 nan 0.000 0.505 29 H N 6.857 125.917 119.070 -0.016 0.000 2.479 29 H HA 0.438 4.994 4.556 0.000 0.000 0.335 29 H C -2.265 173.043 175.328 -0.034 0.000 1.142 29 H CA -1.963 54.070 56.048 -0.026 0.000 1.234 29 H CB 1.518 31.259 29.762 -0.035 0.000 1.503 29 H HN 0.264 nan 8.280 nan 0.000 0.510 30 P HA 0.131 nan 4.420 nan 0.000 0.274 30 P C -0.278 177.034 177.300 0.021 0.000 1.231 30 P CA -0.146 62.976 63.100 0.036 0.000 0.790 30 P CB 1.160 32.875 31.700 0.026 0.000 0.951 31 E N 0.675 120.871 120.200 -0.008 0.000 2.390 31 E HA 0.214 4.565 4.350 0.000 0.000 0.277 31 E C -0.538 176.041 176.600 -0.035 0.000 0.939 31 E CA -0.848 55.534 56.400 -0.030 0.000 0.769 31 E CB 1.897 31.570 29.700 -0.046 0.000 1.251 31 E HN 0.426 nan 8.360 nan 0.000 0.450 32 K N 0.399 120.773 120.400 -0.043 0.000 2.149 32 K HA 0.316 4.637 4.320 0.000 0.000 0.245 32 K C -0.193 176.383 176.600 -0.040 0.000 1.024 32 K CA -0.493 55.772 56.287 -0.038 0.000 0.899 32 K CB 0.495 32.971 32.500 -0.040 0.000 1.038 32 K HN 0.118 nan 8.250 nan 0.000 0.496 33 E N -0.161 120.020 120.200 -0.032 0.000 2.508 33 E HA 0.053 4.403 4.350 0.000 0.000 0.266 33 E C 0.918 177.494 176.600 -0.039 0.000 1.010 33 E CA 1.846 58.227 56.400 -0.031 0.000 0.955 33 E CB 0.046 29.733 29.700 -0.022 0.000 0.946 33 E HN 0.831 nan 8.360 nan 0.000 0.454 34 G N 2.080 110.856 108.800 -0.040 0.000 2.168 34 G HA2 -0.370 3.590 3.960 0.000 0.000 0.263 34 G HA3 -0.370 3.590 3.960 0.000 0.000 0.263 34 G C 1.133 175.996 174.900 -0.062 0.000 0.977 34 G CA 0.817 45.889 45.100 -0.045 0.000 0.659 34 G HN 0.550 nan 8.290 nan 0.000 0.533 35 T N 0.045 114.556 114.554 -0.072 0.000 2.770 35 T HA 0.400 4.750 4.350 0.000 0.000 0.263 35 T C 1.830 176.463 174.700 -0.111 0.000 1.039 35 T CA 2.115 64.157 62.100 -0.096 0.000 1.142 35 T CB -0.382 68.429 68.868 -0.096 0.000 0.868 35 T HN 2.231 nan 8.240 nan 0.000 0.435 36 G N 0.959 109.694 108.800 -0.109 0.000 2.710 36 G HA2 -0.072 3.889 3.960 0.000 0.000 0.668 36 G HA3 -0.072 3.889 3.960 0.000 0.000 0.668 36 G C -0.952 173.840 174.900 -0.180 0.000 1.320 36 G CA -0.937 44.077 45.100 -0.143 0.000 0.860 36 G HN 0.295 nan 8.290 nan 0.000 0.538 37 I N 1.498 121.913 120.570 -0.259 0.000 2.342 37 I HA 0.571 4.742 4.170 0.000 0.000 0.291 37 I C 0.949 176.871 176.117 -0.324 0.000 1.010 37 I CA -0.082 61.025 61.300 -0.320 0.000 1.308 37 I CB 0.853 38.585 38.000 -0.447 0.000 1.400 37 I HN 0.850 nan 8.210 nan 0.000 0.488 38 R N 4.659 124.968 120.500 -0.319 0.000 2.668 38 R HA 0.643 4.983 4.340 0.000 0.000 0.272 38 R C -1.822 174.333 176.300 -0.242 0.000 1.019 38 R CA -0.728 55.241 56.100 -0.218 0.000 0.894 38 R CB 1.377 31.647 30.300 -0.050 0.000 1.228 38 R HN 0.113 nan 8.270 nan 0.000 0.460 39 F N 1.294 121.241 119.950 -0.003 0.000 2.408 39 F HA 0.576 5.103 4.527 0.000 0.000 0.325 39 F C -0.239 175.601 175.800 0.068 0.000 1.082 39 F CA -0.724 57.287 58.000 0.019 0.000 1.032 39 F CB 1.319 40.289 39.000 -0.051 0.000 1.259 39 F HN 0.448 nan 8.300 nan 0.000 0.503 40 F N 2.627 122.610 119.950 0.055 0.000 2.539 40 F HA 0.531 5.058 4.527 0.000 0.000 0.318 40 F C -0.990 174.750 175.800 -0.101 0.000 1.135 40 F CA -0.780 57.104 58.000 -0.193 0.000 0.915 40 F CB 1.226 40.014 39.000 -0.353 0.000 1.176 40 F HN 0.403 nan 8.300 nan 0.000 0.440 41 K N 4.925 124.785 120.400 -0.900 0.000 2.525 41 K HA 0.307 4.628 4.320 0.000 0.000 0.254 41 K C -0.695 175.478 176.600 -0.711 0.000 0.934 41 K CA -0.626 55.287 56.287 -0.623 0.000 0.802 41 K CB 1.179 33.509 32.500 -0.284 0.000 1.295 41 K HN 0.718 nan 8.250 nan 0.000 0.433 42 N N 2.585 120.982 118.700 -0.504 0.000 2.698 42 N HA -0.236 4.505 4.740 0.000 0.000 0.258 42 N C 0.527 175.809 175.510 -0.379 0.000 0.978 42 N CA 1.732 54.585 53.050 -0.328 0.000 0.777 42 N CB -1.200 37.167 38.487 -0.198 0.000 0.907 42 N HN 1.091 nan 8.380 nan 0.000 0.543 43 G N -2.893 105.537 108.800 -0.616 0.000 2.162 43 G HA2 -0.323 3.638 3.960 0.000 0.000 0.260 43 G HA3 -0.323 3.638 3.960 0.000 0.000 0.260 43 G C 0.015 174.761 174.900 -0.256 0.000 0.976 43 G CA 0.469 45.418 45.100 -0.252 0.000 0.655 43 G HN 0.502 nan 8.290 nan 0.000 0.533 44 V N 0.318 119.905 119.914 -0.545 0.000 2.495 44 V HA 0.591 4.711 4.120 0.000 0.000 0.298 44 V C -0.223 175.746 176.094 -0.209 0.000 1.031 44 V CA -1.189 60.988 62.300 -0.205 0.000 0.871 44 V CB 1.541 33.295 31.823 -0.115 0.000 0.988 44 V HN 0.214 nan 8.190 nan 0.000 0.432 45 Y N 4.537 124.929 120.300 0.153 0.000 2.350 45 Y HA 0.549 5.099 4.550 0.000 0.000 0.340 45 Y C 0.365 176.262 175.900 -0.005 0.000 1.006 45 Y CA -0.286 57.897 58.100 0.138 0.000 1.166 45 Y CB 1.189 39.722 38.460 0.123 0.000 1.168 45 Y HN 0.447 nan 8.280 nan 0.000 0.502 46 I N 7.016 127.620 120.570 0.056 0.000 2.405 46 I HA 0.292 4.462 4.170 0.000 0.000 0.280 46 I C -2.524 173.418 176.117 -0.292 0.000 1.027 46 I CA -2.369 58.801 61.300 -0.217 0.000 1.161 46 I CB 1.251 39.212 38.000 -0.066 0.000 1.300 46 I HN 0.337 nan 8.210 nan 0.000 0.463 47 P HA -0.005 nan 4.420 nan 0.000 0.266 47 P C -0.075 177.065 177.300 -0.266 0.000 1.195 47 P CA -0.190 62.619 63.100 -0.485 0.000 0.768 47 P CB 0.729 32.070 31.700 -0.598 0.000 0.838 48 A N 4.716 127.463 122.820 -0.122 0.000 3.063 48 A HA 0.162 4.482 4.320 0.000 0.000 0.263 48 A C 0.318 177.865 177.584 -0.062 0.000 1.736 48 A CA 0.092 52.128 52.037 -0.003 0.000 1.408 48 A CB -0.865 18.068 19.000 -0.112 0.000 1.108 48 A HN 0.439 nan 8.150 nan 0.000 0.621 49 R N -0.778 119.744 120.500 0.037 0.000 2.795 49 R HA 0.383 4.723 4.340 0.000 0.000 0.275 49 R C 0.836 177.160 176.300 0.039 0.000 0.981 49 R CA -0.583 55.528 56.100 0.018 0.000 0.917 49 R CB 0.889 31.191 30.300 0.005 0.000 1.202 49 R HN 0.754 nan 8.270 nan 0.000 0.469 50 H N 0.149 119.247 119.070 0.046 0.000 2.460 50 H HA -0.106 4.450 4.556 0.000 0.000 0.297 50 H C 0.618 175.923 175.328 -0.038 0.000 1.103 50 H CA 1.767 57.818 56.048 0.005 0.000 1.292 50 H CB 0.045 29.789 29.762 -0.031 0.000 1.376 50 H HN 0.620 nan 8.280 nan 0.000 0.531 51 E N 0.071 119.962 120.200 -0.515 0.000 2.333 51 E HA -0.054 4.297 4.350 0.000 0.000 0.198 51 E C 0.529 176.783 176.600 -0.576 0.000 1.007 51 E CA 0.956 57.055 56.400 -0.501 0.000 0.845 51 E CB -0.175 29.049 29.700 -0.792 0.000 0.766 51 E HN 0.666 nan 8.360 nan 0.000 0.507 52 F N -0.435 119.453 119.950 -0.104 0.000 2.664 52 F HA 0.152 4.679 4.527 0.000 0.000 0.303 52 F C 0.347 176.138 175.800 -0.015 0.000 1.092 52 F CA -0.410 57.560 58.000 -0.050 0.000 1.305 52 F CB 0.424 39.373 39.000 -0.085 0.000 1.054 52 F HN -0.257 nan 8.300 nan 0.000 0.565 53 V N 2.098 122.075 119.914 0.105 0.000 2.529 53 V HA 0.013 4.133 4.120 0.000 0.000 0.292 53 V C 1.058 177.188 176.094 0.060 0.000 1.028 53 V CA 0.203 62.546 62.300 0.071 0.000 1.074 53 V CB 1.065 32.920 31.823 0.054 0.000 0.958 53 V HN 0.244 nan 8.190 nan 0.000 0.481 54 V N 1.224 121.178 119.914 0.066 0.000 3.432 54 V HA 0.481 4.601 4.120 0.000 0.000 0.298 54 V C 0.120 176.289 176.094 0.125 0.000 1.464 54 V CA 0.239 62.585 62.300 0.076 0.000 1.046 54 V CB -0.428 31.437 31.823 0.071 0.000 0.887 54 V HN 0.932 nan 8.190 nan 0.000 0.441 55 H N 0.146 119.199 119.070 -0.028 0.000 3.112 55 H HA 0.582 5.138 4.556 0.000 0.000 0.347 55 H C 0.081 175.378 175.328 -0.052 0.000 1.188 55 H CA 0.596 56.620 56.048 -0.041 0.000 1.240 55 H CB 2.223 31.949 29.762 -0.059 0.000 1.920 55 H HN 0.116 nan 8.280 nan 0.000 0.535 56 T N 0.030 114.248 114.554 -0.560 0.000 3.262 56 T HA 0.272 4.623 4.350 0.000 0.000 0.300 56 T C -0.296 174.204 174.700 -0.333 0.000 0.959 56 T CA -0.507 61.409 62.100 -0.307 0.000 0.936 56 T CB -0.694 68.094 68.868 -0.133 0.000 1.169 56 T HN 0.587 nan 8.240 nan 0.000 0.532 57 N N 2.832 121.137 118.700 -0.658 0.000 2.414 57 N HA 0.289 5.029 4.740 0.000 0.000 0.256 57 N C -0.290 175.088 175.510 -0.220 0.000 1.029 57 N CA -0.821 51.961 53.050 -0.445 0.000 0.948 57 N CB 0.251 38.535 38.487 -0.338 0.000 1.102 57 N HN 0.242 nan 8.380 nan 0.000 0.496 58 H N -1.123 118.012 119.070 0.109 0.000 3.641 58 H HA -0.204 4.353 4.556 0.000 0.000 0.193 58 H C -0.349 175.117 175.328 0.229 0.000 1.013 58 H CA 1.305 57.453 56.048 0.167 0.000 1.212 58 H CB -1.688 28.128 29.762 0.090 0.000 1.089 58 H HN 0.733 nan 8.280 nan 0.000 0.339 59 S N -1.848 113.925 115.700 0.121 0.000 2.686 59 S HA 0.381 4.852 4.470 0.000 0.000 0.273 59 S C -0.650 173.767 174.600 -0.306 0.000 1.060 59 S CA -0.428 57.698 58.200 -0.122 0.000 0.845 59 S CB 2.289 65.540 63.200 0.085 0.000 1.086 59 S HN 0.141 nan 8.310 nan 0.000 0.461 60 T N 2.685 116.965 114.554 -0.457 0.000 2.756 60 T HA 0.612 4.962 4.350 0.000 0.000 0.290 60 T C -1.384 173.223 174.700 -0.155 0.000 0.985 60 T CA -0.437 61.491 62.100 -0.286 0.000 0.955 60 T CB 0.551 69.241 68.868 -0.296 0.000 0.930 60 T HN 0.560 nan 8.240 nan 0.000 0.451 61 D N 2.758 123.118 120.400 -0.066 0.000 2.252 61 D HA 0.572 5.212 4.640 0.000 0.000 0.245 61 D C -0.153 176.118 176.300 -0.047 0.000 1.009 61 D CA -0.502 53.459 54.000 -0.064 0.000 0.870 61 D CB 1.861 42.654 40.800 -0.011 0.000 1.251 61 D HN 0.305 nan 8.370 nan 0.000 0.460 62 L N 0.304 121.468 121.223 -0.098 0.000 2.319 62 L HA 0.875 5.215 4.340 0.000 0.000 0.267 62 L C 0.658 177.523 176.870 -0.007 0.000 1.011 62 L CA -0.785 54.035 54.840 -0.033 0.000 0.818 62 L CB 2.218 44.219 42.059 -0.097 0.000 1.316 62 L HN 0.515 nan 8.230 nan 0.000 0.432 70 K N 3.999 123.996 120.400 -0.671 0.000 3.177 70 K HA -0.165 4.155 4.320 0.000 0.000 0.266 70 K C 0.856 177.310 176.600 -0.244 0.000 0.937 70 K CA 1.329 57.283 56.287 -0.555 0.000 0.702 70 K CB -1.747 30.333 32.500 -0.699 0.000 1.365 70 K HN 1.872 nan 8.250 nan 0.000 0.466 71 G N -0.570 108.144 108.800 -0.145 0.000 2.162 71 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 71 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 71 G C -0.181 174.671 174.900 -0.080 0.000 0.976 71 G CA 0.483 45.526 45.100 -0.095 0.000 0.655 71 G HN 0.340 nan 8.290 nan 0.000 0.533 72 Q N -0.060 119.697 119.800 -0.072 0.000 2.331 72 Q HA 0.667 5.007 4.340 0.000 0.000 0.267 72 Q C 0.311 176.283 176.000 -0.046 0.000 1.006 72 Q CA -0.299 55.460 55.803 -0.074 0.000 0.818 72 Q CB 1.676 30.351 28.738 -0.105 0.000 1.276 72 Q HN 0.612 nan 8.270 nan 0.000 0.450 73 R N 1.691 122.149 120.500 -0.069 0.000 2.750 73 R HA 0.756 5.096 4.340 0.000 0.000 0.281 73 R C -0.342 175.887 176.300 -0.119 0.000 0.972 73 R CA -0.660 55.395 56.100 -0.075 0.000 0.912 73 R CB 1.941 32.201 30.300 -0.067 0.000 1.187 73 R HN 0.472 nan 8.270 nan 0.000 0.464 74 I N 1.754 122.226 120.570 -0.163 0.000 2.499 74 I HA 0.336 4.506 4.170 0.000 0.000 0.288 74 I C -0.526 175.460 176.117 -0.218 0.000 1.048 74 I CA -0.824 60.342 61.300 -0.224 0.000 1.062 74 I CB 2.183 39.953 38.000 -0.383 0.000 1.238 74 I HN 0.334 nan 8.210 nan 0.000 0.426 75 K N 3.390 123.694 120.400 -0.161 0.000 2.110 75 K HA 0.531 4.851 4.320 0.000 0.000 0.263 75 K C -0.365 176.164 176.600 -0.117 0.000 0.975 75 K CA -0.480 55.736 56.287 -0.119 0.000 0.895 75 K CB 1.331 33.792 32.500 -0.065 0.000 1.060 75 K HN 0.688 nan 8.250 nan 0.000 0.448 76 T N -0.418 114.072 114.554 -0.107 0.000 3.318 76 T HA -0.100 4.250 4.350 0.000 0.000 0.428 76 T C 0.568 175.175 174.700 -0.154 0.000 0.768 76 T CA 0.688 62.709 62.100 -0.133 0.000 2.218 76 T CB -1.713 67.103 68.868 -0.087 0.000 1.689 76 T HN 0.596 nan 8.240 nan 0.000 0.671 77 V N -0.677 119.132 119.914 -0.174 0.000 3.650 77 V HA 0.070 4.190 4.120 0.000 0.000 0.271 77 V C 2.350 178.442 176.094 -0.003 0.000 1.281 77 V CA 0.904 63.139 62.300 -0.110 0.000 1.120 77 V CB 0.141 31.832 31.823 -0.221 0.000 0.856 77 V HN 0.784 nan 8.190 nan 0.000 0.443 78 E N 1.310 121.470 120.200 -0.067 0.000 2.085 78 E HA -0.331 4.019 4.350 0.000 0.000 0.194 78 E C 1.849 178.503 176.600 0.089 0.000 0.994 78 E CA 2.397 58.795 56.400 -0.004 0.000 0.801 78 E CB -0.935 28.765 29.700 -0.001 0.000 0.743 78 E HN 0.846 nan 8.360 nan 0.000 0.453 79 H N -0.108 119.020 119.070 0.097 0.000 2.363 79 H HA 0.001 4.557 4.556 0.000 0.000 0.301 79 H C 2.244 177.714 175.328 0.236 0.000 1.074 79 H CA 0.802 57.000 56.048 0.250 0.000 1.354 79 H CB 0.140 30.218 29.762 0.527 0.000 1.397 79 H HN 0.134 nan 8.280 nan 0.000 0.516 80 I N 1.100 121.825 120.570 0.258 0.000 2.353 80 I HA -0.181 3.989 4.170 0.000 0.000 0.248 80 I C 1.891 178.006 176.117 -0.003 0.000 1.119 80 I CA 1.091 62.340 61.300 -0.086 0.000 1.417 80 I CB -0.226 37.544 38.000 -0.383 0.000 1.078 80 I HN 0.175 nan 8.210 nan 0.000 0.421 81 L N -0.711 120.560 121.223 0.079 0.000 2.093 81 L HA -0.169 4.171 4.340 0.000 0.000 0.208 81 L C 2.636 179.581 176.870 0.126 0.000 1.085 81 L CA 1.446 56.373 54.840 0.146 0.000 0.755 81 L CB -0.841 41.318 42.059 0.166 0.000 0.904 81 L HN 0.273 nan 8.230 nan 0.000 0.435 82 S N -0.162 115.496 115.700 -0.069 0.000 2.356 82 S HA -0.158 4.312 4.470 0.000 0.000 0.223 82 S C 1.991 176.514 174.600 -0.128 0.000 1.032 82 S CA 1.418 59.442 58.200 -0.294 0.000 1.005 82 S CB -0.132 62.435 63.200 -1.054 0.000 0.867 82 S HN 0.179 nan 8.310 nan 0.000 0.449 83 V N 2.231 122.169 119.914 0.040 0.000 2.332 83 V HA -0.155 3.965 4.120 0.000 0.000 0.248 83 V C 2.382 178.561 176.094 0.143 0.000 1.055 83 V CA 1.810 64.241 62.300 0.219 0.000 1.038 83 V CB -0.701 31.319 31.823 0.328 0.000 0.651 83 V HN 0.481 nan 8.190 nan 0.000 0.450 84 L N -0.827 120.455 121.223 0.099 0.000 2.093 84 L HA -0.208 4.133 4.340 0.000 0.000 0.208 84 L C 2.495 179.387 176.870 0.037 0.000 1.085 84 L CA 1.976 56.886 54.840 0.118 0.000 0.755 84 L CB -0.758 41.417 42.059 0.194 0.000 0.904 84 L HN 0.481 nan 8.230 nan 0.000 0.435 85 H N 0.063 118.954 119.070 -0.298 0.000 2.357 85 H HA -0.110 4.446 4.556 0.000 0.000 0.301 85 H C 2.403 177.537 175.328 -0.323 0.000 1.082 85 H CA 0.969 56.554 56.048 -0.771 0.000 1.342 85 H CB 0.322 29.643 29.762 -0.736 0.000 1.389 85 H HN 0.216 nan 8.280 nan 0.000 0.511 86 L N 0.356 121.535 121.223 -0.075 0.000 2.056 86 L HA -0.172 4.168 4.340 0.000 0.000 0.207 86 L C 2.197 179.139 176.870 0.121 0.000 1.078 86 L CA 0.817 55.654 54.840 -0.006 0.000 0.749 86 L CB -0.132 41.956 42.059 0.049 0.000 0.901 86 L HN 0.330 nan 8.230 nan 0.000 0.433 87 L N -0.762 120.544 121.223 0.138 0.000 2.610 87 L HA -0.025 4.315 4.340 0.000 0.000 0.232 87 L C 0.592 177.510 176.870 0.079 0.000 1.149 87 L CA 0.233 55.142 54.840 0.114 0.000 0.872 87 L CB -0.293 41.802 42.059 0.061 0.000 0.992 87 L HN 0.312 nan 8.230 nan 0.000 0.447 88 E N 0.488 120.725 120.200 0.063 0.000 2.513 88 E HA -0.213 4.137 4.350 0.000 0.000 0.257 88 E C -0.171 176.467 176.600 0.063 0.000 1.098 88 E CA -0.086 56.350 56.400 0.059 0.000 0.752 88 E CB -0.558 29.200 29.700 0.096 0.000 1.324 88 E HN 0.232 nan 8.360 nan 0.000 0.403 89 I N 1.032 121.648 120.570 0.077 0.000 2.471 89 I HA -0.001 4.169 4.170 0.000 0.000 0.286 89 I C 1.979 178.169 176.117 0.122 0.000 1.079 89 I CA 1.121 62.464 61.300 0.072 0.000 1.398 89 I CB 0.740 38.772 38.000 0.054 0.000 1.403 89 I HN 0.177 nan 8.210 nan 0.000 0.530 90 T N 1.528 116.120 114.554 0.063 0.000 2.959 90 T HA 0.203 4.553 4.350 0.000 0.000 0.254 90 T C 0.539 175.222 174.700 -0.027 0.000 1.003 90 T CA -0.111 62.018 62.100 0.048 0.000 0.950 90 T CB 0.286 69.163 68.868 0.015 0.000 1.090 90 T HN 0.485 nan 8.240 nan 0.000 0.503 91 N N 2.042 120.723 118.700 -0.032 0.000 2.573 91 N HA 0.544 5.284 4.740 0.000 0.000 0.262 91 N C -1.156 174.322 175.510 -0.053 0.000 1.029 91 N CA -0.256 52.761 53.050 -0.055 0.000 0.882 91 N CB 2.529 40.988 38.487 -0.046 0.000 1.204 91 N HN 0.452 nan 8.380 nan 0.000 0.519 92 V N -1.113 118.754 119.914 -0.079 0.000 3.147 92 V HA 0.633 4.753 4.120 0.000 0.000 0.299 92 V C -0.534 175.509 176.094 -0.086 0.000 1.302 92 V CA -0.689 61.571 62.300 -0.066 0.000 1.015 92 V CB 2.030 33.807 31.823 -0.076 0.000 1.086 92 V HN 0.315 nan 8.190 nan 0.000 0.437 93 T N 4.026 118.572 114.554 -0.013 0.000 2.842 93 T HA 0.610 4.960 4.350 0.000 0.000 0.308 93 T C -0.154 174.565 174.700 0.032 0.000 1.041 93 T CA 0.015 62.136 62.100 0.036 0.000 0.964 93 T CB 0.512 69.467 68.868 0.145 0.000 0.972 93 T HN 0.635 nan 8.240 nan 0.000 0.460 94 I N 3.289 123.796 120.570 -0.106 0.000 2.278 94 I HA 0.170 4.340 4.170 0.000 0.000 0.296 94 I C 0.909 177.121 176.117 0.158 0.000 1.121 94 I CA -0.276 60.989 61.300 -0.058 0.000 1.267 94 I CB 0.285 38.100 38.000 -0.310 0.000 1.447 94 I HN 0.498 nan 8.210 nan 0.000 0.509 95 E N 5.167 125.491 120.200 0.206 0.000 2.290 95 E HA 0.261 4.611 4.350 0.000 0.000 0.277 95 E C -0.986 175.738 176.600 0.205 0.000 1.035 95 E CA -0.245 56.326 56.400 0.285 0.000 0.873 95 E CB 1.129 31.018 29.700 0.316 0.000 1.029 95 E HN 0.314 nan 8.360 nan 0.000 0.419 96 V N 6.479 126.494 119.914 0.168 0.000 2.409 96 V HA 0.297 4.417 4.120 0.000 0.000 0.291 96 V C -0.014 176.101 176.094 0.035 0.000 1.020 96 V CA -0.567 61.786 62.300 0.089 0.000 0.848 96 V CB 1.380 33.236 31.823 0.055 0.000 0.990 96 V HN 0.612 nan 8.190 nan 0.000 0.430 97 I N 5.250 125.839 120.570 0.031 0.000 2.361 97 I HA 0.718 4.889 4.170 0.000 0.000 0.282 97 I C 0.791 176.897 176.117 -0.019 0.000 1.075 97 I CA 0.330 61.645 61.300 0.026 0.000 1.205 97 I CB 0.760 38.803 38.000 0.071 0.000 1.406 97 I HN 0.904 nan 8.210 nan 0.000 0.481 98 G N 4.793 113.577 108.800 -0.027 0.000 2.325 98 G HA2 -0.111 3.850 3.960 0.000 0.000 0.285 98 G HA3 -0.111 3.850 3.960 0.000 0.000 0.285 98 G C -0.451 174.415 174.900 -0.057 0.000 1.303 98 G CA -0.709 44.367 45.100 -0.040 0.000 0.970 98 G HN 0.402 nan 8.290 nan 0.000 0.490 99 N N 0.583 119.248 118.700 -0.059 0.000 2.187 99 N HA 0.196 4.936 4.740 0.000 0.000 0.212 99 N C 0.188 175.648 175.510 -0.084 0.000 1.152 99 N CA 0.735 53.742 53.050 -0.073 0.000 0.872 99 N CB 1.918 40.368 38.487 -0.062 0.000 1.025 99 N HN 0.772 nan 8.380 nan 0.000 0.514 100 E N 0.327 120.480 120.200 -0.078 0.000 2.407 100 E HA 0.239 4.589 4.350 0.000 0.000 0.279 100 E C -1.215 175.349 176.600 -0.059 0.000 1.012 100 E CA -0.639 55.716 56.400 -0.075 0.000 0.800 100 E CB 1.683 31.358 29.700 -0.043 0.000 1.276 100 E HN -0.238 nan 8.360 nan 0.000 0.452 101 I N 3.035 123.578 120.570 -0.045 0.000 2.496 101 I HA 0.216 4.387 4.170 0.000 0.000 0.285 101 I C -2.087 174.066 176.117 0.059 0.000 1.080 101 I CA -2.297 59.019 61.300 0.027 0.000 1.404 101 I CB 0.017 38.049 38.000 0.053 0.000 1.403 101 I HN 0.399 nan 8.210 nan 0.000 0.539 102 P HA 0.016 nan 4.420 nan 0.000 0.264 102 P C 0.859 178.210 177.300 0.086 0.000 1.193 102 P CA 0.039 63.178 63.100 0.065 0.000 0.763 102 P CB 0.730 32.486 31.700 0.092 0.000 0.810 103 I N 4.998 125.581 120.570 0.020 0.000 2.617 103 I HA -0.094 4.076 4.170 0.000 0.000 0.256 103 I C 1.200 177.302 176.117 -0.026 0.000 1.167 103 I CA 1.089 62.401 61.300 0.020 0.000 1.469 103 I CB -0.655 37.328 38.000 -0.028 0.000 1.098 103 I HN 0.381 nan 8.210 nan 0.000 0.436 104 L N -0.193 120.999 121.223 -0.051 0.000 6.412 104 L HA -0.418 3.922 4.340 0.000 0.000 0.053 104 L C 1.283 178.117 176.870 -0.059 0.000 2.199 104 L CA 1.554 56.347 54.840 -0.078 0.000 1.611 104 L CB -1.579 40.354 42.059 -0.211 0.000 2.801 104 L HN 0.410 nan 8.230 nan 0.000 1.044 105 D N 0.873 121.231 120.400 -0.070 0.000 2.349 105 D HA 0.108 4.748 4.640 0.000 0.000 0.224 105 D C 1.273 177.532 176.300 -0.068 0.000 1.029 105 D CA 1.098 55.065 54.000 -0.055 0.000 0.879 105 D CB 0.702 41.480 40.800 -0.037 0.000 0.906 105 D HN 0.959 nan 8.370 nan 0.000 0.528 106 G N 0.087 108.857 108.800 -0.050 0.000 2.195 106 G HA2 -0.264 3.697 3.960 0.000 0.000 0.224 106 G HA3 -0.264 3.697 3.960 0.000 0.000 0.224 106 G C 0.434 175.288 174.900 -0.077 0.000 0.990 106 G CA 0.488 45.570 45.100 -0.030 0.000 0.639 106 G HN 0.819 nan 8.290 nan 0.000 0.514 107 S N -1.304 114.313 115.700 -0.137 0.000 2.795 107 S HA 0.745 5.215 4.470 0.000 0.000 0.308 107 S C 1.101 175.537 174.600 -0.274 0.000 1.098 107 S CA 0.384 58.409 58.200 -0.291 0.000 0.934 107 S CB 1.551 64.604 63.200 -0.245 0.000 1.300 107 S HN 1.449 nan 8.310 nan 0.000 0.566 108 G N -0.845 107.706 108.800 -0.414 0.000 3.393 108 G HA2 0.125 4.085 3.960 0.000 0.000 0.255 108 G HA3 0.125 4.085 3.960 0.000 0.000 0.255 108 G C 0.757 175.718 174.900 0.102 0.000 1.097 108 G CA -0.465 44.628 45.100 -0.012 0.000 0.780 108 G HN 0.689 nan 8.290 nan 0.000 0.540 109 W N 1.097 122.317 121.300 -0.134 0.000 2.311 109 W HA -0.169 4.491 4.660 0.000 0.000 0.326 109 W C 1.836 178.403 176.519 0.079 0.000 1.239 109 W CA 1.686 59.022 57.345 -0.015 0.000 1.258 109 W CB -0.019 29.406 29.460 -0.058 0.000 1.165 109 W HN 0.418 nan 8.180 nan 0.000 0.466 110 E N -0.287 119.833 120.200 -0.134 0.000 2.058 110 E HA -0.265 4.085 4.350 0.000 0.000 0.194 110 E C 2.257 178.854 176.600 -0.005 0.000 0.997 110 E CA 2.094 58.400 56.400 -0.157 0.000 0.801 110 E CB -0.928 28.733 29.700 -0.066 0.000 0.746 110 E HN 0.316 nan 8.360 nan 0.000 0.450 111 F N -0.638 119.235 119.950 -0.128 0.000 2.069 111 F HA -0.272 4.255 4.527 0.000 0.000 0.298 111 F C 2.459 178.231 175.800 -0.046 0.000 1.113 111 F CA 0.976 58.818 58.000 -0.263 0.000 1.214 111 F CB -0.429 38.431 39.000 -0.232 0.000 0.978 111 F HN 0.191 nan 8.300 nan 0.000 0.474 112 Y N 1.473 121.813 120.300 0.067 0.000 2.097 112 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 112 Y C 2.463 178.278 175.900 -0.143 0.000 1.152 112 Y CA 1.712 59.801 58.100 -0.019 0.000 1.136 112 Y CB -0.484 37.967 38.460 -0.015 0.000 0.975 112 Y HN -0.046 nan 8.280 nan 0.000 0.498 113 E N 0.148 120.148 120.200 -0.333 0.000 2.085 113 E HA -0.229 4.121 4.350 0.000 0.000 0.194 113 E C 2.346 178.816 176.600 -0.218 0.000 0.994 113 E CA 1.226 57.365 56.400 -0.435 0.000 0.801 113 E CB -0.673 28.633 29.700 -0.656 0.000 0.743 113 E HN 0.585 nan 8.360 nan 0.000 0.453 114 A N 1.049 123.837 122.820 -0.053 0.000 1.854 114 A HA -0.084 4.236 4.320 0.000 0.000 0.214 114 A C 2.339 179.936 177.584 0.022 0.000 1.192 114 A CA 0.958 53.023 52.037 0.046 0.000 0.611 114 A CB -0.603 18.552 19.000 0.258 0.000 0.832 114 A HN 0.160 nan 8.150 nan 0.000 0.442 115 I N -0.883 119.716 120.570 0.048 0.000 2.286 115 I HA -0.223 3.947 4.170 0.000 0.000 0.248 115 I C 2.655 178.710 176.117 -0.104 0.000 1.115 115 I CA 1.445 62.743 61.300 -0.003 0.000 1.392 115 I CB -0.342 37.666 38.000 0.013 0.000 1.065 115 I HN 0.352 nan 8.210 nan 0.000 0.418 116 R N 2.289 122.645 120.500 -0.240 0.000 2.127 116 R HA -0.169 4.171 4.340 0.000 0.000 0.238 116 R C 1.580 177.786 176.300 -0.156 0.000 1.134 116 R CA 1.396 57.320 56.100 -0.294 0.000 0.975 116 R CB 0.017 29.984 30.300 -0.554 0.000 0.865 116 R HN 0.411 nan 8.270 nan 0.000 0.447 117 K N -0.616 119.712 120.400 -0.119 0.000 2.493 117 K HA 0.201 4.521 4.320 0.000 0.000 0.207 117 K C -0.321 176.250 176.600 -0.047 0.000 1.033 117 K CA -0.256 55.989 56.287 -0.070 0.000 1.161 117 K CB 0.340 32.804 32.500 -0.060 0.000 0.873 117 K HN 0.035 nan 8.250 nan 0.000 0.491 121 L N 5.228 126.450 121.223 -0.003 0.000 2.415 121 L HA 0.550 4.891 4.340 0.000 0.000 0.268 121 L C -0.774 176.098 176.870 0.004 0.000 0.984 121 L CA -0.044 54.796 54.840 -0.000 0.000 0.853 121 L CB 1.252 43.310 42.059 -0.003 0.000 1.215 121 L HN 0.453 nan 8.230 nan 0.000 0.419 122 N N 2.990 121.694 118.700 0.007 0.000 2.492 122 N HA 0.324 5.064 4.740 0.000 0.000 0.260 122 N C -0.511 175.004 175.510 0.007 0.000 1.215 122 N CA 0.013 53.070 53.050 0.012 0.000 0.923 122 N CB 0.667 39.164 38.487 0.017 0.000 1.092 122 N HN 0.650 nan 8.380 nan 0.000 0.448 123 Q N 0.554 120.358 119.800 0.007 0.000 2.823 123 Q HA 0.435 4.776 4.340 0.000 0.000 0.230 123 Q C -0.678 175.325 176.000 0.005 0.000 1.026 123 Q CA -0.904 54.901 55.803 0.002 0.000 0.940 123 Q CB 0.904 29.640 28.738 -0.004 0.000 1.382 123 Q HN 0.496 nan 8.270 nan 0.000 0.502 124 N N 1.701 120.402 118.700 0.002 0.000 3.091 124 N HA 0.287 5.027 4.740 0.000 0.000 0.255 124 N C -1.118 174.394 175.510 0.004 0.000 1.204 124 N CA -0.044 53.009 53.050 0.004 0.000 0.990 124 N CB 0.622 39.110 38.487 0.002 0.000 1.260 124 N HN 0.424 nan 8.380 nan 0.000 0.502 125 R N 0.536 121.040 120.500 0.008 0.000 3.513 125 R HA 0.005 4.346 4.340 0.000 0.000 0.243 125 R C -1.576 174.732 176.300 0.014 0.000 1.033 125 R CA -0.562 55.542 56.100 0.008 0.000 1.083 125 R CB 1.262 31.561 30.300 -0.002 0.000 1.246 125 R HN 0.192 nan 8.270 nan 0.000 0.526 126 E N 3.401 123.616 120.200 0.026 0.000 2.373 126 E HA 0.207 4.557 4.350 0.000 0.000 0.267 126 E C -0.344 176.267 176.600 0.017 0.000 1.032 126 E CA -0.179 56.248 56.400 0.046 0.000 0.889 126 E CB 0.674 30.415 29.700 0.069 0.000 0.984 126 E HN 0.415 nan 8.360 nan 0.000 0.425 127 I N 3.129 123.692 120.570 -0.011 0.000 2.588 127 I HA 0.002 4.173 4.170 0.000 0.000 0.283 127 I C 0.219 176.259 176.117 -0.127 0.000 1.119 127 I CA 0.279 61.466 61.300 -0.188 0.000 1.419 127 I CB 0.559 38.220 38.000 -0.565 0.000 1.394 127 I HN 0.509 nan 8.210 nan 0.000 0.562 128 D N 6.629 126.965 120.400 -0.107 0.000 2.499 128 D HA 0.179 4.819 4.640 0.000 0.000 0.225 128 D C -0.709 175.611 176.300 0.033 0.000 1.124 128 D CA -0.306 53.707 54.000 0.021 0.000 0.938 128 D CB 0.059 40.875 40.800 0.026 0.000 1.014 128 D HN 0.106 nan 8.370 nan 0.000 0.517 129 Y N 1.650 122.013 120.300 0.105 0.000 2.480 129 Y HA 0.130 4.680 4.550 0.000 0.000 0.338 129 Y C 0.551 176.551 175.900 0.167 0.000 1.220 129 Y CA -0.342 57.851 58.100 0.155 0.000 1.430 129 Y CB 0.392 38.938 38.460 0.143 0.000 1.311 129 Y HN 0.274 nan 8.280 nan 0.000 0.575 130 F N 3.232 123.344 119.950 0.270 0.000 2.421 130 F HA 0.489 5.016 4.527 0.000 0.000 0.358 130 F C -0.771 175.166 175.800 0.229 0.000 1.115 130 F CA -0.673 57.451 58.000 0.207 0.000 1.160 130 F CB 0.236 39.351 39.000 0.191 0.000 1.123 130 F HN 0.115 nan 8.300 nan 0.000 0.508 131 V N 7.348 127.173 119.914 -0.149 0.000 2.384 131 V HA 0.229 4.349 4.120 0.000 0.000 0.287 131 V C -0.319 175.715 176.094 -0.101 0.000 1.020 131 V CA -1.016 61.278 62.300 -0.010 0.000 0.850 131 V CB 1.382 33.189 31.823 -0.026 0.000 0.987 131 V HN 0.533 nan 8.190 nan 0.000 0.436 132 V N 5.316 125.296 119.914 0.110 0.000 2.485 132 V HA 0.071 4.192 4.120 0.000 0.000 0.287 132 V C 1.196 177.285 176.094 -0.010 0.000 1.022 132 V CA 0.396 62.753 62.300 0.095 0.000 1.067 132 V CB 0.397 32.252 31.823 0.053 0.000 0.967 132 V HN 1.014 nan 8.190 nan 0.000 0.479 133 E N 3.386 123.568 120.200 -0.031 0.000 2.276 133 E HA 0.062 4.412 4.350 0.000 0.000 0.193 133 E C 0.442 177.027 176.600 -0.025 0.000 0.983 133 E CA 0.344 56.720 56.400 -0.040 0.000 0.861 133 E CB 0.535 30.200 29.700 -0.058 0.000 0.817 133 E HN 0.949 nan 8.360 nan 0.000 0.485 134 E N 0.310 120.503 120.200 -0.012 0.000 2.446 134 E HA 0.423 4.773 4.350 0.000 0.000 0.276 134 E C -2.945 173.647 176.600 -0.013 0.000 0.969 134 E CA -2.554 53.838 56.400 -0.013 0.000 0.800 134 E CB 1.526 31.223 29.700 -0.006 0.000 1.341 134 E HN -0.288 nan 8.360 nan 0.000 0.460 135 P HA 0.269 nan 4.420 nan 0.000 0.272 135 P C -0.923 176.376 177.300 -0.001 0.000 1.223 135 P CA -0.143 62.944 63.100 -0.022 0.000 0.784 135 P CB 0.512 32.197 31.700 -0.023 0.000 0.923 136 I N 1.145 121.718 120.570 0.005 0.000 2.842 136 I HA 0.484 4.655 4.170 0.000 0.000 0.297 136 I C -1.836 174.306 176.117 0.042 0.000 1.380 136 I CA -0.807 60.510 61.300 0.029 0.000 1.018 136 I CB 1.489 39.519 38.000 0.049 0.000 1.311 136 I HN 0.173 nan 8.210 nan 0.000 0.439 137 I N 6.986 127.584 120.570 0.046 0.000 2.656 137 I HA 0.503 4.673 4.170 0.000 0.000 0.292 137 I C -1.105 175.046 176.117 0.057 0.000 1.144 137 I CA -0.964 60.370 61.300 0.058 0.000 1.038 137 I CB 2.176 40.202 38.000 0.044 0.000 1.244 137 I HN 0.349 nan 8.210 nan 0.000 0.420 138 V N 1.561 121.516 119.914 0.069 0.000 2.577 138 V HA 0.654 4.774 4.120 0.000 0.000 0.303 138 V C -0.691 175.440 176.094 0.061 0.000 1.042 138 V CA -0.422 61.913 62.300 0.058 0.000 0.872 138 V CB 1.635 33.494 31.823 0.059 0.000 0.998 138 V HN 0.793 nan 8.190 nan 0.000 0.423 139 E N 2.638 122.868 120.200 0.050 0.000 2.299 139 E HA 0.731 5.081 4.350 0.000 0.000 0.260 139 E C -1.459 175.167 176.600 0.043 0.000 0.944 139 E CA -0.771 55.660 56.400 0.053 0.000 0.815 139 E CB 2.209 31.936 29.700 0.046 0.000 1.252 139 E HN 0.902 nan 8.360 nan 0.000 0.418 140 D N 1.140 121.568 120.400 0.047 0.000 2.205 140 D HA -0.040 4.601 4.640 0.000 0.000 0.168 140 D C -1.118 175.206 176.300 0.040 0.000 1.167 140 D CA -0.102 53.919 54.000 0.036 0.000 0.834 140 D CB 0.689 41.506 40.800 0.028 0.000 2.599 140 D HN 0.493 nan 8.370 nan 0.000 0.497 141 E N 2.189 122.410 120.200 0.034 0.000 2.269 141 E HA -0.251 4.100 4.350 0.000 0.000 0.223 141 E C 1.011 177.643 176.600 0.053 0.000 1.244 141 E CA 1.550 57.971 56.400 0.035 0.000 0.713 141 E CB -1.745 27.971 29.700 0.026 0.000 1.178 141 E HN 1.073 nan 8.360 nan 0.000 0.370 142 G N -0.407 108.435 108.800 0.070 0.000 2.347 142 G HA2 -0.414 3.546 3.960 0.000 0.000 0.247 142 G HA3 -0.414 3.546 3.960 0.000 0.000 0.247 142 G C 0.482 175.494 174.900 0.187 0.000 1.037 142 G CA 0.565 45.735 45.100 0.116 0.000 0.622 142 G HN 0.390 nan 8.290 nan 0.000 0.521 143 R N 0.120 120.694 120.500 0.122 0.000 2.594 143 R HA 0.671 5.011 4.340 0.000 0.000 0.272 143 R C -0.043 176.343 176.300 0.143 0.000 1.074 143 R CA 0.291 56.460 56.100 0.114 0.000 1.105 143 R CB 1.010 31.332 30.300 0.035 0.000 1.008 143 R HN 0.482 nan 8.270 nan 0.000 0.472 144 L N 2.904 124.232 121.223 0.175 0.000 2.505 144 L HA 0.571 4.911 4.340 0.000 0.000 0.259 144 L C -1.595 175.350 176.870 0.125 0.000 0.952 144 L CA -0.665 54.268 54.840 0.155 0.000 0.840 144 L CB 1.870 44.040 42.059 0.184 0.000 1.358 144 L HN 0.591 nan 8.230 nan 0.000 0.409 145 I N 3.931 124.574 120.570 0.121 0.000 2.582 145 I HA 0.468 4.639 4.170 0.000 0.000 0.292 145 I C -1.049 175.173 176.117 0.176 0.000 1.066 145 I CA -0.654 60.726 61.300 0.134 0.000 1.053 145 I CB 2.231 40.304 38.000 0.122 0.000 1.241 145 I HN 0.537 nan 8.210 nan 0.000 0.421 146 K N 4.855 125.394 120.400 0.232 0.000 2.316 146 K HA 0.897 5.218 4.320 0.000 0.000 0.251 146 K C -1.636 175.045 176.600 0.134 0.000 0.934 146 K CA -0.464 55.930 56.287 0.178 0.000 0.802 146 K CB 2.468 35.080 32.500 0.187 0.000 1.171 146 K HN 0.745 nan 8.250 nan 0.000 0.426 147 A N 3.158 125.985 122.820 0.011 0.000 2.449 147 A HA 0.561 4.881 4.320 0.000 0.000 0.302 147 A C -1.546 175.921 177.584 -0.196 0.000 1.048 147 A CA -0.727 51.172 52.037 -0.231 0.000 0.708 147 A CB 1.242 20.086 19.000 -0.260 0.000 1.274 147 A HN 0.898 nan 8.150 nan 0.000 0.410 148 E N 1.228 121.264 120.200 -0.273 0.000 2.446 148 E HA 0.662 5.012 4.350 0.000 0.000 0.276 148 E C -3.079 173.426 176.600 -0.159 0.000 0.969 148 E CA -2.343 53.964 56.400 -0.155 0.000 0.800 148 E CB 1.381 31.022 29.700 -0.098 0.000 1.341 148 E HN 0.263 nan 8.360 nan 0.000 0.460 149 P HA 0.097 nan 4.420 nan 0.000 0.269 149 P C -0.922 176.345 177.300 -0.055 0.000 1.209 149 P CA 0.104 63.168 63.100 -0.061 0.000 0.776 149 P CB 0.799 32.473 31.700 -0.043 0.000 0.876 150 S N 0.919 116.600 115.700 -0.033 0.000 2.558 150 S HA 0.175 4.645 4.470 0.000 0.000 0.277 150 S C -0.006 174.587 174.600 -0.012 0.000 1.143 150 S CA -0.632 57.556 58.200 -0.020 0.000 0.865 150 S CB 0.694 63.889 63.200 -0.009 0.000 1.102 150 S HN 0.278 nan 8.310 nan 0.000 0.454 151 D N 1.722 122.107 120.400 -0.025 0.000 2.317 151 D HA 0.093 4.733 4.640 0.000 0.000 0.211 151 D C 0.987 177.256 176.300 -0.051 0.000 0.966 151 D CA 1.215 55.188 54.000 -0.046 0.000 0.876 151 D CB 0.230 41.000 40.800 -0.049 0.000 0.927 151 D HN 0.732 nan 8.370 nan 0.000 0.519 152 T N -1.713 112.832 114.554 -0.014 0.000 2.916 152 T HA 0.463 4.813 4.350 0.000 0.000 0.292 152 T C -0.448 174.299 174.700 0.079 0.000 1.064 152 T CA -1.019 61.084 62.100 0.006 0.000 1.011 152 T CB 2.271 71.127 68.868 -0.019 0.000 1.152 152 T HN -0.162 nan 8.240 nan 0.000 0.510 153 L N 1.583 122.884 121.223 0.130 0.000 2.315 153 L HA 0.525 4.865 4.340 0.000 0.000 0.283 153 L C 0.056 177.063 176.870 0.228 0.000 1.089 153 L CA 0.220 55.207 54.840 0.245 0.000 0.833 153 L CB -0.148 42.068 42.059 0.262 0.000 1.170 153 L HN 0.905 nan 8.230 nan 0.000 0.442 154 E N 4.157 124.522 120.200 0.276 0.000 2.241 154 E HA 0.572 4.923 4.350 0.000 0.000 0.263 154 E C -1.869 174.951 176.600 0.367 0.000 0.882 154 E CA -0.656 55.875 56.400 0.217 0.000 0.769 154 E CB 1.585 31.345 29.700 0.099 0.000 1.185 154 E HN 0.451 nan 8.360 nan 0.000 0.415 155 V N 3.576 123.724 119.914 0.390 0.000 2.531 155 V HA 0.450 4.570 4.120 0.000 0.000 0.301 155 V C -0.350 175.932 176.094 0.312 0.000 1.034 155 V CA -0.660 61.861 62.300 0.370 0.000 0.865 155 V CB 1.965 33.963 31.823 0.292 0.000 0.995 155 V HN 0.712 nan 8.190 nan 0.000 0.424 156 T N 4.384 119.104 114.554 0.276 0.000 2.824 156 T HA 0.566 4.917 4.350 0.000 0.000 0.282 156 T C -1.421 173.367 174.700 0.147 0.000 0.993 156 T CA -0.359 61.884 62.100 0.238 0.000 0.967 156 T CB 1.244 70.277 68.868 0.275 0.000 0.960 156 T HN 0.580 nan 8.240 nan 0.000 0.441 157 Y N 2.316 122.671 120.300 0.092 0.000 2.350 157 Y HA 0.524 5.074 4.550 0.000 0.000 0.338 157 Y C -0.260 175.657 175.900 0.028 0.000 0.961 157 Y CA -0.830 57.270 58.100 -0.001 0.000 1.100 157 Y CB 1.221 39.720 38.460 0.066 0.000 1.179 157 Y HN 0.656 nan 8.280 nan 0.000 0.454 158 E N 4.429 124.350 120.200 -0.464 0.000 2.176 158 E HA 0.634 4.984 4.350 0.000 0.000 0.267 158 E C -0.957 175.418 176.600 -0.374 0.000 0.893 158 E CA -0.884 55.442 56.400 -0.125 0.000 0.761 158 E CB 1.316 31.095 29.700 0.131 0.000 1.133 158 E HN 0.864 nan 8.360 nan 0.000 0.409 159 G N 2.813 111.557 108.800 -0.093 0.000 2.432 159 G HA2 0.365 4.325 3.960 0.000 0.000 0.331 159 G HA3 0.365 4.325 3.960 0.000 0.000 0.331 159 G C -1.132 173.436 174.900 -0.554 0.000 1.170 159 G CA -0.589 44.231 45.100 -0.465 0.000 0.943 159 G HN 0.570 nan 8.290 nan 0.000 0.483 160 E N 1.254 120.987 120.200 -0.778 0.000 2.518 160 E HA 0.381 4.731 4.350 0.000 0.000 0.240 160 E C -1.161 175.186 176.600 -0.422 0.000 0.996 160 E CA -0.543 55.630 56.400 -0.379 0.000 0.768 160 E CB 0.502 30.083 29.700 -0.199 0.000 1.329 160 E HN 0.286 nan 8.360 nan 0.000 0.408 161 F N 2.236 122.192 119.950 0.009 0.000 2.385 161 F HA 0.330 4.858 4.527 0.000 0.000 0.336 161 F C 1.482 177.247 175.800 -0.059 0.000 1.100 161 F CA -0.616 57.368 58.000 -0.027 0.000 1.116 161 F CB 1.225 40.206 39.000 -0.030 0.000 1.166 161 F HN 0.311 nan 8.300 nan 0.000 0.511 162 K N 0.763 121.211 120.400 0.081 0.000 2.439 162 K HA -0.067 4.253 4.320 0.000 0.000 0.197 162 K C 0.567 177.172 176.600 0.009 0.000 1.041 162 K CA 0.360 56.626 56.287 -0.035 0.000 0.970 162 K CB -0.270 32.085 32.500 -0.242 0.000 0.773 162 K HN 0.590 nan 8.250 nan 0.000 0.479 168 L N 2.108 122.993 121.223 -0.564 0.000 2.129 168 L HA 0.110 4.451 4.340 0.000 0.000 0.212 168 L C 2.097 179.025 176.870 0.097 0.000 1.087 168 L CA 1.724 56.401 54.840 -0.271 0.000 0.757 168 L CB -1.486 40.218 42.059 -0.592 0.000 0.896 168 L HN 0.754 nan 8.230 nan 0.000 0.434 169 G N -0.011 108.884 108.800 0.159 0.000 2.596 169 G HA2 -0.405 3.555 3.960 0.000 0.000 0.295 169 G HA3 -0.405 3.555 3.960 0.000 0.000 0.295 169 G C 0.111 175.172 174.900 0.268 0.000 1.240 169 G CA 0.545 45.766 45.100 0.200 0.000 0.985 169 G HN 0.408 nan 8.290 nan 0.000 0.555 170 R N 1.229 121.845 120.500 0.194 0.000 2.294 170 R HA 0.610 4.950 4.340 0.000 0.000 0.319 170 R C 0.169 176.589 176.300 0.200 0.000 0.984 170 R CA 0.164 56.370 56.100 0.177 0.000 0.861 170 R CB 0.668 31.053 30.300 0.142 0.000 1.104 170 R HN 0.971 nan 8.270 nan 0.000 0.451 171 Q N 3.113 123.051 119.800 0.231 0.000 2.578 171 Q HA 0.378 4.719 4.340 0.000 0.000 0.284 171 Q C -1.869 174.288 176.000 0.262 0.000 0.960 171 Q CA -1.275 54.669 55.803 0.235 0.000 0.809 171 Q CB 1.893 30.773 28.738 0.238 0.000 1.462 171 Q HN 0.640 nan 8.270 nan 0.000 0.392 172 K N 0.264 120.818 120.400 0.257 0.000 2.509 172 K HA 0.800 5.120 4.320 0.000 0.000 0.266 172 K C -1.781 175.021 176.600 0.338 0.000 0.987 172 K CA -0.839 55.622 56.287 0.289 0.000 0.868 172 K CB 2.419 35.067 32.500 0.245 0.000 1.421 172 K HN 0.543 nan 8.250 nan 0.000 0.444 173 F N 0.239 120.293 119.950 0.174 0.000 2.601 173 F HA 0.464 4.991 4.527 0.000 0.000 0.309 173 F C -1.611 174.282 175.800 0.155 0.000 1.089 173 F CA -0.171 57.910 58.000 0.135 0.000 0.940 173 F CB 2.775 41.838 39.000 0.105 0.000 1.273 173 F HN 0.594 nan 8.300 nan 0.000 0.450 174 T N 5.886 120.071 114.554 -0.616 0.000 2.848 174 T HA 0.445 4.795 4.350 0.000 0.000 0.285 174 T C -1.219 173.265 174.700 -0.359 0.000 0.995 174 T CA -0.310 61.625 62.100 -0.275 0.000 0.970 174 T CB 1.109 69.871 68.868 -0.177 0.000 0.976 174 T HN 0.494 nan 8.240 nan 0.000 0.441 180 E N 1.821 121.625 120.200 -0.661 0.000 2.529 180 E HA 0.389 4.740 4.350 0.000 0.000 0.259 180 E C 1.213 177.703 176.600 -0.184 0.000 0.966 180 E CA 1.137 57.368 56.400 -0.281 0.000 0.937 180 E CB 0.438 30.105 29.700 -0.055 0.000 0.923 180 E HN 1.821 nan 8.360 nan 0.000 0.468 181 G N 3.646 112.431 108.800 -0.025 0.000 2.238 181 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 181 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 181 G C 0.466 175.402 174.900 0.059 0.000 0.996 181 G CA -0.247 44.869 45.100 0.027 0.000 0.632 181 G HN 0.488 nan 8.290 nan 0.000 0.503 182 N N 1.117 119.832 118.700 0.026 0.000 2.380 182 N HA 0.386 5.126 4.740 0.000 0.000 0.255 182 N C 1.342 177.074 175.510 0.369 0.000 1.158 182 N CA 0.338 53.467 53.050 0.132 0.000 0.878 182 N CB 0.556 39.059 38.487 0.026 0.000 1.138 182 N HN 0.423 nan 8.380 nan 0.000 0.509 183 E N 1.029 121.465 120.200 0.394 0.000 2.070 183 E HA -0.190 4.160 4.350 0.000 0.000 0.197 183 E C 1.186 177.798 176.600 0.020 0.000 1.004 183 E CA 1.297 57.852 56.400 0.260 0.000 0.805 183 E CB -0.075 29.736 29.700 0.184 0.000 0.744 183 E HN 0.499 nan 8.360 nan 0.000 0.451 184 E N 0.389 120.613 120.200 0.039 0.000 2.401 184 E HA -0.165 4.186 4.350 0.000 0.000 0.199 184 E C 1.410 178.024 176.600 0.023 0.000 1.023 184 E CA 0.573 56.984 56.400 0.018 0.000 0.859 184 E CB -0.080 29.708 29.700 0.147 0.000 0.780 184 E HN 0.428 nan 8.360 nan 0.000 0.523 185 E N 0.300 120.535 120.200 0.058 0.000 2.427 185 E HA -0.064 4.286 4.350 0.000 0.000 0.196 185 E C 1.920 178.404 176.600 -0.194 0.000 1.028 185 E CA 0.594 56.979 56.400 -0.024 0.000 0.864 185 E CB 0.111 29.906 29.700 0.158 0.000 0.813 185 E HN 0.466 nan 8.360 nan 0.000 0.514 186 I N -3.309 117.197 120.570 -0.107 0.000 4.526 186 I HA 0.059 4.230 4.170 0.000 0.000 0.330 186 I C 1.773 177.711 176.117 -0.298 0.000 1.323 186 I CA -0.062 61.118 61.300 -0.200 0.000 1.218 186 I CB 0.420 38.379 38.000 -0.069 0.000 1.233 186 I HN -0.136 nan 8.210 nan 0.000 0.430 187 V N -0.603 119.155 119.914 -0.259 0.000 3.141 187 V HA 0.063 4.183 4.120 0.000 0.000 0.265 187 V C 1.943 177.880 176.094 -0.262 0.000 1.126 187 V CA 1.071 63.156 62.300 -0.359 0.000 1.141 187 V CB -0.660 30.982 31.823 -0.302 0.000 0.743 187 V HN 0.495 nan 8.190 nan 0.000 0.492 188 L N 0.672 121.802 121.223 -0.155 0.000 2.463 188 L HA 0.478 4.818 4.340 0.000 0.000 0.219 188 L C 1.774 178.572 176.870 -0.119 0.000 1.088 188 L CA 0.459 55.227 54.840 -0.120 0.000 0.849 188 L CB -0.329 41.652 42.059 -0.130 0.000 1.012 188 L HN 0.311 nan 8.230 nan 0.000 0.468 189 A N 1.576 124.332 122.820 -0.107 0.000 2.537 189 A HA 0.130 4.450 4.320 0.000 0.000 0.260 189 A C 0.372 177.924 177.584 -0.054 0.000 1.082 189 A CA 0.177 52.186 52.037 -0.046 0.000 0.765 189 A CB -0.185 18.759 19.000 -0.094 0.000 1.019 189 A HN 0.277 nan 8.150 nan 0.000 0.507 190 R N 1.416 121.851 120.500 -0.108 0.000 2.580 190 R HA 0.371 4.711 4.340 0.000 0.000 0.267 190 R C 0.103 176.091 176.300 -0.519 0.000 1.125 190 R CA -0.437 55.531 56.100 -0.219 0.000 1.188 190 R CB 0.397 30.591 30.300 -0.178 0.000 1.155 190 R HN 0.670 nan 8.270 nan 0.000 0.586 191 T N 2.129 116.326 114.554 -0.596 0.000 2.919 191 T HA 0.273 4.623 4.350 0.000 0.000 0.302 191 T C -0.320 174.199 174.700 -0.301 0.000 1.031 191 T CA 0.179 61.874 62.100 -0.675 0.000 1.127 191 T CB 0.100 68.799 68.868 -0.282 0.000 0.952 191 T HN 0.395 nan 8.240 nan 0.000 0.540 192 F N -0.144 119.550 119.950 -0.426 0.000 2.629 192 F HA 0.900 5.428 4.527 0.000 0.000 0.316 192 F C -0.760 174.772 175.800 -0.446 0.000 1.081 192 F CA -1.576 56.178 58.000 -0.410 0.000 0.954 192 F CB 1.264 39.992 39.000 -0.452 0.000 1.337 192 F HN 0.693 nan 8.300 nan 0.000 0.474 193 A N 1.497 124.022 122.820 -0.493 0.000 2.589 193 A HA 0.689 5.009 4.320 0.000 0.000 0.296 193 A C -2.003 175.165 177.584 -0.692 0.000 1.062 193 A CA -0.748 50.904 52.037 -0.641 0.000 0.686 193 A CB 0.665 19.427 19.000 -0.397 0.000 1.282 193 A HN 0.722 nan 8.150 nan 0.000 0.404 194 F N 1.609 121.298 119.950 -0.436 0.000 2.384 194 F HA 0.277 4.805 4.527 0.000 0.000 0.338 194 F C 1.676 177.114 175.800 -0.602 0.000 1.103 194 F CA 0.047 57.587 58.000 -0.768 0.000 1.157 194 F CB 1.148 39.017 39.000 -1.884 0.000 1.167 194 F HN 0.823 nan 8.300 nan 0.000 0.529 195 D N 1.477 121.767 120.400 -0.183 0.000 2.158 195 D HA -0.299 4.341 4.640 0.000 0.000 0.197 195 D C 1.639 177.969 176.300 0.049 0.000 0.995 195 D CA 1.441 55.385 54.000 -0.093 0.000 0.846 195 D CB -1.113 39.699 40.800 0.020 0.000 0.941 195 D HN 0.739 nan 8.370 nan 0.000 0.456 196 W N 1.167 122.568 121.300 0.169 0.000 2.721 196 W HA 0.168 4.828 4.660 0.000 0.000 0.245 196 W C 1.233 177.832 176.519 0.133 0.000 1.276 196 W CA 0.395 57.821 57.345 0.134 0.000 1.342 196 W CB -0.530 29.005 29.460 0.125 0.000 1.135 196 W HN 0.018 nan 8.180 nan 0.000 0.654 197 E N 0.491 120.725 120.200 0.057 0.000 2.389 197 E HA 0.043 4.393 4.350 0.000 0.000 0.199 197 E C 2.110 178.756 176.600 0.077 0.000 0.978 197 E CA 0.267 56.744 56.400 0.128 0.000 0.912 197 E CB -0.154 29.576 29.700 0.049 0.000 0.907 197 E HN 0.309 nan 8.360 nan 0.000 0.494 198 I N 1.955 122.519 120.570 -0.010 0.000 2.248 198 I HA -0.298 3.872 4.170 0.000 0.000 0.248 198 I C 2.619 178.729 176.117 -0.012 0.000 1.107 198 I CA 1.343 62.614 61.300 -0.048 0.000 1.373 198 I CB -0.242 37.703 38.000 -0.093 0.000 1.055 198 I HN 0.174 nan 8.210 nan 0.000 0.418 199 E N 0.439 120.667 120.200 0.046 0.000 2.110 199 E HA -0.307 4.043 4.350 0.000 0.000 0.193 199 E C 2.132 178.770 176.600 0.064 0.000 0.988 199 E CA 1.510 57.940 56.400 0.051 0.000 0.804 199 E CB -0.044 29.705 29.700 0.082 0.000 0.745 199 E HN 0.569 nan 8.360 nan 0.000 0.458 200 H N 0.813 119.892 119.070 0.014 0.000 2.299 200 H HA -0.109 4.447 4.556 0.000 0.000 0.302 200 H C 2.002 177.296 175.328 -0.057 0.000 1.078 200 H CA 2.025 58.078 56.048 0.008 0.000 1.323 200 H CB -0.243 29.550 29.762 0.051 0.000 1.381 200 H HN 0.109 nan 8.280 nan 0.000 0.498 201 I N 1.092 121.472 120.570 -0.317 0.000 2.145 201 I HA -0.283 3.887 4.170 0.000 0.000 0.244 201 I C 2.142 178.091 176.117 -0.279 0.000 1.075 201 I CA 1.484 62.523 61.300 -0.435 0.000 1.332 201 I CB -1.051 36.783 38.000 -0.277 0.000 1.033 201 I HN 0.333 nan 8.210 nan 0.000 0.410 202 K N 0.617 120.920 120.400 -0.161 0.000 2.097 202 K HA -0.123 4.197 4.320 0.000 0.000 0.205 202 K C 2.021 178.562 176.600 -0.100 0.000 1.050 202 K CA 0.745 56.969 56.287 -0.105 0.000 0.938 202 K CB -0.257 32.204 32.500 -0.065 0.000 0.718 202 K HN 0.283 nan 8.250 nan 0.000 0.442 203 K N 1.129 121.469 120.400 -0.101 0.000 2.097 203 K HA -0.062 4.259 4.320 0.000 0.000 0.205 203 K C 1.766 178.313 176.600 -0.089 0.000 1.050 203 K CA 1.018 57.266 56.287 -0.065 0.000 0.938 203 K CB -0.103 32.390 32.500 -0.012 0.000 0.718 203 K HN 0.133 nan 8.250 nan 0.000 0.442 204 V N -2.098 117.712 119.914 -0.174 0.000 3.490 204 V HA 0.292 4.412 4.120 0.000 0.000 0.315 204 V C 0.805 176.822 176.094 -0.128 0.000 1.284 204 V CA 0.502 62.714 62.300 -0.147 0.000 1.233 204 V CB -0.694 31.001 31.823 -0.213 0.000 1.101 204 V HN 0.363 nan 8.190 nan 0.000 0.425 205 G N 0.203 108.937 108.800 -0.111 0.000 2.160 205 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 205 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 205 G C -0.166 174.675 174.900 -0.097 0.000 1.008 205 G CA 0.784 45.830 45.100 -0.091 0.000 0.724 205 G HN 0.618 nan 8.290 nan 0.000 0.514 206 L N -1.572 119.581 121.223 -0.117 0.000 2.267 206 L HA 0.750 5.090 4.340 0.000 0.000 0.264 206 L C 1.844 178.734 176.870 0.033 0.000 1.021 206 L CA -0.546 54.259 54.840 -0.057 0.000 0.861 206 L CB 1.045 42.994 42.059 -0.184 0.000 1.443 206 L HN 0.871 nan 8.230 nan 0.000 0.475 207 G N 0.064 109.014 108.800 0.251 0.000 2.296 207 G HA2 -0.315 3.645 3.960 0.000 0.000 0.282 207 G HA3 -0.315 3.645 3.960 0.000 0.000 0.282 207 G C 0.799 175.679 174.900 -0.033 0.000 1.014 207 G CA 0.900 46.021 45.100 0.035 0.000 0.812 207 G HN 0.706 nan 8.290 nan 0.000 0.508 208 K N -0.491 119.904 120.400 -0.009 0.000 2.362 208 K HA 0.070 4.390 4.320 0.000 0.000 0.200 208 K C 2.309 178.888 176.600 -0.036 0.000 1.046 208 K CA 0.885 57.157 56.287 -0.025 0.000 0.952 208 K CB 0.067 32.559 32.500 -0.014 0.000 0.753 208 K HN 0.386 nan 8.250 nan 0.000 0.466 209 G N 0.801 109.569 108.800 -0.053 0.000 3.277 209 G HA2 0.112 4.072 3.960 0.000 0.000 0.243 209 G HA3 0.112 4.072 3.960 0.000 0.000 0.243 209 G C 0.325 175.176 174.900 -0.081 0.000 1.107 209 G CA -0.297 44.769 45.100 -0.057 0.000 0.771 209 G HN 0.216 nan 8.290 nan 0.000 0.544 210 G N 0.457 109.197 108.800 -0.101 0.000 2.432 210 G HA2 0.477 4.437 3.960 0.000 0.000 0.257 210 G HA3 0.477 4.437 3.960 0.000 0.000 0.257 210 G C 0.054 174.899 174.900 -0.092 0.000 1.238 210 G CA 0.694 45.724 45.100 -0.116 0.000 0.838 210 G HN 0.932 nan 8.290 nan 0.000 0.547 211 S N 0.725 116.370 115.700 -0.092 0.000 2.636 211 S HA 0.295 4.765 4.470 0.000 0.000 0.268 211 S C 0.610 175.163 174.600 -0.078 0.000 1.159 211 S CA -0.864 57.291 58.200 -0.076 0.000 0.815 211 S CB 0.674 63.841 63.200 -0.054 0.000 1.130 211 S HN 0.378 nan 8.310 nan 0.000 0.471 212 L N 0.752 121.937 121.223 -0.063 0.000 2.551 212 L HA 0.133 4.473 4.340 0.000 0.000 0.228 212 L C 2.090 178.928 176.870 -0.053 0.000 1.153 212 L CA 0.704 55.511 54.840 -0.054 0.000 0.851 212 L CB -0.503 41.539 42.059 -0.028 0.000 0.959 212 L HN 0.684 nan 8.230 nan 0.000 0.451 213 K N 0.633 121.002 120.400 -0.051 0.000 2.365 213 K HA -0.017 4.303 4.320 0.000 0.000 0.197 213 K C 0.934 177.499 176.600 -0.057 0.000 1.042 213 K CA 0.920 57.179 56.287 -0.047 0.000 0.987 213 K CB 0.137 32.617 32.500 -0.034 0.000 0.779 213 K HN 0.440 nan 8.250 nan 0.000 0.484 214 N N -1.330 117.328 118.700 -0.070 0.000 2.118 214 N HA 0.012 4.752 4.740 0.000 0.000 0.226 214 N C -0.699 174.748 175.510 -0.104 0.000 1.305 214 N CA -0.257 52.746 53.050 -0.079 0.000 0.890 214 N CB 1.004 39.449 38.487 -0.070 0.000 1.118 214 N HN -0.272 nan 8.380 nan 0.000 0.511 215 T N 0.742 115.229 114.554 -0.111 0.000 2.916 215 T HA 0.418 4.768 4.350 0.000 0.000 0.298 215 T C -0.923 173.707 174.700 -0.117 0.000 1.031 215 T CA -0.560 61.458 62.100 -0.137 0.000 0.993 215 T CB 1.942 70.715 68.868 -0.159 0.000 1.045 215 T HN 0.020 nan 8.240 nan 0.000 0.454 216 L N 3.000 124.155 121.223 -0.113 0.000 2.261 216 L HA 0.463 4.803 4.340 0.000 0.000 0.289 216 L C -0.328 176.489 176.870 -0.089 0.000 1.059 216 L CA -0.777 54.016 54.840 -0.078 0.000 0.816 216 L CB 0.846 42.861 42.059 -0.074 0.000 1.191 216 L HN 0.381 nan 8.230 nan 0.000 0.431 217 V N 5.851 125.728 119.914 -0.061 0.000 2.364 217 V HA 0.315 4.435 4.120 0.000 0.000 0.272 217 V C 0.254 176.410 176.094 0.104 0.000 1.036 217 V CA -0.360 61.883 62.300 -0.095 0.000 0.880 217 V CB 1.285 32.972 31.823 -0.227 0.000 0.991 217 V HN 0.501 nan 8.190 nan 0.000 0.460 218 L N 4.874 126.125 121.223 0.047 0.000 2.296 218 L HA 0.727 5.067 4.340 0.000 0.000 0.286 218 L C 0.899 178.009 176.870 0.399 0.000 1.023 218 L CA -0.256 54.729 54.840 0.241 0.000 0.812 218 L CB 1.491 43.605 42.059 0.092 0.000 1.223 218 L HN 0.721 nan 8.230 nan 0.000 0.421 219 G N 0.959 110.087 108.800 0.546 0.000 2.537 219 G HA2 0.190 4.150 3.960 0.000 0.000 0.297 219 G HA3 0.190 4.150 3.960 0.000 0.000 0.297 219 G C 0.491 175.714 174.900 0.540 0.000 1.310 219 G CA -0.493 44.942 45.100 0.557 0.000 1.027 219 G HN 0.738 nan 8.290 nan 0.000 0.505 220 K N -0.771 119.932 120.400 0.505 0.000 2.360 220 K HA -0.095 4.226 4.320 0.000 0.000 0.201 220 K C 0.164 177.030 176.600 0.443 0.000 1.046 220 K CA 1.830 58.391 56.287 0.457 0.000 0.945 220 K CB 0.129 32.804 32.500 0.292 0.000 0.750 220 K HN 0.570 nan 8.250 nan 0.000 0.464 221 D N -1.382 119.286 120.400 0.446 0.000 3.181 221 D HA 0.023 4.663 4.640 0.000 0.000 0.285 221 D C -1.238 175.042 176.300 -0.033 0.000 1.636 221 D CA -0.518 53.702 54.000 0.367 0.000 0.848 221 D CB -0.576 40.323 40.800 0.165 0.000 1.521 221 D HN 0.237 nan 8.370 nan 0.000 0.485 222 K N -0.735 119.720 120.400 0.092 0.000 2.546 222 K HA 0.695 5.015 4.320 0.000 0.000 0.264 222 K C -1.374 175.252 176.600 0.043 0.000 0.937 222 K CA -1.092 55.126 56.287 -0.115 0.000 0.833 222 K CB 2.573 34.960 32.500 -0.188 0.000 1.378 222 K HN -0.133 nan 8.250 nan 0.000 0.432 223 V N 3.669 123.559 119.914 -0.039 0.000 2.350 223 V HA 0.123 4.243 4.120 0.000 0.000 0.276 223 V C 0.219 176.322 176.094 0.014 0.000 1.028 223 V CA -0.438 61.914 62.300 0.088 0.000 0.860 223 V CB 0.235 32.094 31.823 0.060 0.000 0.990 223 V HN 0.740 nan 8.190 nan 0.000 0.453 224 Y N 2.369 122.684 120.300 0.024 0.000 2.181 224 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 224 Y C 1.440 177.329 175.900 -0.018 0.000 1.146 224 Y CA 0.819 58.920 58.100 0.003 0.000 1.164 224 Y CB -0.309 38.151 38.460 0.002 0.000 0.982 224 Y HN 0.601 nan 8.280 nan 0.000 0.515 225 N N 2.764 121.545 118.700 0.135 0.000 2.359 225 N HA -0.058 4.682 4.740 0.000 0.000 0.261 225 N C -1.652 173.862 175.510 0.007 0.000 1.267 225 N CA -0.361 52.716 53.050 0.045 0.000 0.864 225 N CB 0.164 38.655 38.487 0.006 0.000 1.063 225 N HN 0.152 nan 8.380 nan 0.000 0.474 226 P HA -0.202 nan 4.420 nan 0.000 0.220 226 P C 0.647 177.923 177.300 -0.039 0.000 1.148 226 P CA 1.214 64.301 63.100 -0.022 0.000 0.803 226 P CB 0.289 31.978 31.700 -0.018 0.000 0.782 227 E N 0.534 120.706 120.200 -0.045 0.000 2.511 227 E HA 0.056 4.406 4.350 0.000 0.000 0.196 227 E C 1.120 177.674 176.600 -0.077 0.000 1.066 227 E CA 0.755 57.116 56.400 -0.065 0.000 0.871 227 E CB -1.012 28.642 29.700 -0.076 0.000 0.863 227 E HN 0.200 nan 8.360 nan 0.000 0.520 228 G N 1.285 110.048 108.800 -0.062 0.000 2.692 228 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 228 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 228 G C -0.367 174.484 174.900 -0.082 0.000 1.340 228 G CA 0.078 45.139 45.100 -0.064 0.000 0.896 228 G HN 0.266 nan 8.290 nan 0.000 0.570 229 L N 0.346 121.521 121.223 -0.080 0.000 2.334 229 L HA 0.424 4.764 4.340 0.000 0.000 0.277 229 L C 2.014 178.769 176.870 -0.192 0.000 1.075 229 L CA -0.709 54.065 54.840 -0.109 0.000 0.804 229 L CB 1.362 43.387 42.059 -0.056 0.000 1.174 229 L HN 0.719 nan 8.230 nan 0.000 0.438 230 R N 1.719 122.036 120.500 -0.305 0.000 2.115 230 R HA 0.022 4.362 4.340 0.000 0.000 0.226 230 R C -0.629 175.189 176.300 -0.803 0.000 1.100 230 R CA 1.081 56.824 56.100 -0.595 0.000 0.980 230 R CB 0.045 29.878 30.300 -0.779 0.000 0.875 230 R HN 0.425 nan 8.270 nan 0.000 0.445 231 Y N -0.412 119.824 120.300 -0.107 0.000 2.534 231 Y HA 0.081 4.631 4.550 0.000 0.000 0.345 231 Y C 0.943 176.802 175.900 -0.069 0.000 1.031 231 Y CA -1.192 56.857 58.100 -0.085 0.000 1.022 231 Y CB 1.217 39.608 38.460 -0.116 0.000 1.292 231 Y HN -0.114 nan 8.280 nan 0.000 0.459 232 E N 0.906 121.179 120.200 0.120 0.000 2.267 232 E HA -0.223 4.128 4.350 0.000 0.000 0.197 232 E C -0.205 176.431 176.600 0.059 0.000 0.998 232 E CA 1.871 58.321 56.400 0.084 0.000 0.830 232 E CB -0.252 29.504 29.700 0.093 0.000 0.751 232 E HN 0.818 nan 8.360 nan 0.000 0.491 233 N N 0.308 119.044 118.700 0.059 0.000 2.338 233 N HA 0.030 4.770 4.740 0.000 0.000 0.251 233 N C 0.945 176.391 175.510 -0.107 0.000 1.199 233 N CA 0.126 53.167 53.050 -0.015 0.000 0.879 233 N CB 0.469 38.988 38.487 0.055 0.000 1.159 233 N HN 0.234 nan 8.380 nan 0.000 0.514 234 E N 0.903 121.071 120.200 -0.053 0.000 2.147 234 E HA -0.142 4.208 4.350 0.000 0.000 0.199 234 E C -0.911 175.557 176.600 -0.220 0.000 1.005 234 E CA 1.384 57.754 56.400 -0.050 0.000 0.810 234 E CB -0.438 29.262 29.700 0.000 0.000 0.736 234 E HN 0.301 nan 8.360 nan 0.000 0.460 235 P HA -0.180 nan 4.420 nan 0.000 0.214 235 P C 1.698 178.786 177.300 -0.353 0.000 1.163 235 P CA 2.139 64.753 63.100 -0.811 0.000 0.883 235 P CB -0.190 30.649 31.700 -1.436 0.000 0.788 236 V N -1.948 117.863 119.914 -0.171 0.000 2.626 236 V HA -0.152 3.968 4.120 0.000 0.000 0.252 236 V C 2.107 178.142 176.094 -0.099 0.000 1.067 236 V CA 1.467 63.763 62.300 -0.006 0.000 1.081 236 V CB -1.269 30.723 31.823 0.281 0.000 0.686 236 V HN -0.011 nan 8.190 nan 0.000 0.468 237 R N -0.280 120.068 120.500 -0.254 0.000 2.092 237 R HA -0.118 4.222 4.340 0.000 0.000 0.231 237 R C 2.388 178.572 176.300 -0.192 0.000 1.119 237 R CA 1.827 57.659 56.100 -0.448 0.000 0.970 237 R CB -0.598 29.261 30.300 -0.735 0.000 0.864 237 R HN 0.715 nan 8.270 nan 0.000 0.440 238 H N 1.149 120.123 119.070 -0.161 0.000 2.389 238 H HA -0.009 4.548 4.556 0.000 0.000 0.299 238 H C 1.760 177.106 175.328 0.030 0.000 1.081 238 H CA 1.368 57.401 56.048 -0.025 0.000 1.345 238 H CB 0.277 30.074 29.762 0.059 0.000 1.393 238 H HN -0.135 nan 8.280 nan 0.000 0.520 239 K N 0.005 120.345 120.400 -0.100 0.000 2.097 239 K HA -0.078 4.243 4.320 0.000 0.000 0.206 239 K C 2.233 178.693 176.600 -0.234 0.000 1.049 239 K CA 1.027 57.098 56.287 -0.360 0.000 0.933 239 K CB -0.468 31.288 32.500 -1.241 0.000 0.717 239 K HN 0.240 nan 8.250 nan 0.000 0.442 240 V N 1.013 120.870 119.914 -0.095 0.000 2.358 240 V HA -0.216 3.904 4.120 0.000 0.000 0.246 240 V C 2.106 178.163 176.094 -0.062 0.000 1.047 240 V CA 1.454 63.776 62.300 0.036 0.000 1.035 240 V CB -0.559 31.376 31.823 0.187 0.000 0.658 240 V HN 0.117 nan 8.190 nan 0.000 0.452 241 F N 1.597 121.386 119.950 -0.269 0.000 2.091 241 F HA -0.237 4.290 4.527 0.000 0.000 0.299 241 F C 2.230 177.886 175.800 -0.241 0.000 1.103 241 F CA 2.149 59.956 58.000 -0.322 0.000 1.228 241 F CB -0.461 38.270 39.000 -0.448 0.000 0.984 241 F HN 0.225 nan 8.300 nan 0.000 0.477 242 D N 0.432 120.692 120.400 -0.232 0.000 2.092 242 D HA -0.219 4.421 4.640 0.000 0.000 0.193 242 D C 2.588 178.830 176.300 -0.097 0.000 0.994 242 D CA 1.469 55.403 54.000 -0.109 0.000 0.828 242 D CB -0.834 39.954 40.800 -0.019 0.000 0.963 242 D HN 0.345 nan 8.370 nan 0.000 0.450 243 L N 0.753 121.918 121.223 -0.097 0.000 2.043 243 L HA -0.204 4.137 4.340 0.000 0.000 0.212 243 L C 2.440 179.226 176.870 -0.140 0.000 1.075 243 L CA 1.058 55.851 54.840 -0.078 0.000 0.752 243 L CB -0.202 41.837 42.059 -0.033 0.000 0.891 243 L HN 0.047 nan 8.230 nan 0.000 0.432 244 I N -0.735 119.709 120.570 -0.209 0.000 2.361 244 I HA -0.227 3.943 4.170 0.000 0.000 0.251 244 I C 2.450 178.511 176.117 -0.094 0.000 1.133 244 I CA 1.229 62.384 61.300 -0.241 0.000 1.413 244 I CB -0.667 37.081 38.000 -0.420 0.000 1.073 244 I HN 0.349 nan 8.210 nan 0.000 0.424 245 G N 0.164 108.854 108.800 -0.183 0.000 2.394 245 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 245 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 245 G C 1.284 176.204 174.900 0.033 0.000 1.176 245 G CA 0.563 45.616 45.100 -0.079 0.000 0.786 245 G HN 0.249 nan 8.290 nan 0.000 0.533 246 D N 0.576 120.987 120.400 0.019 0.000 2.144 246 D HA -0.057 4.583 4.640 0.000 0.000 0.199 246 D C 2.599 178.909 176.300 0.017 0.000 0.984 246 D CA 0.413 54.438 54.000 0.041 0.000 0.834 246 D CB -0.152 40.693 40.800 0.075 0.000 0.955 246 D HN 0.264 nan 8.370 nan 0.000 0.465 247 L N -0.121 121.095 121.223 -0.012 0.000 2.131 247 L HA -0.197 4.143 4.340 0.000 0.000 0.210 247 L C 2.310 179.183 176.870 0.005 0.000 1.092 247 L CA 0.680 55.494 54.840 -0.043 0.000 0.759 247 L CB -0.360 41.630 42.059 -0.115 0.000 0.903 247 L HN 0.069 nan 8.230 nan 0.000 0.435 248 Y N 0.692 120.885 120.300 -0.178 0.000 2.569 248 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 248 Y C 2.068 177.849 175.900 -0.198 0.000 1.144 248 Y CA 0.676 58.542 58.100 -0.390 0.000 1.321 248 Y CB -0.436 37.798 38.460 -0.376 0.000 0.982 248 Y HN 0.140 nan 8.280 nan 0.000 0.558 249 L N -0.685 120.535 121.223 -0.004 0.000 2.622 249 L HA -0.169 4.171 4.340 0.000 0.000 0.233 249 L C 1.975 178.845 176.870 -0.001 0.000 1.156 249 L CA 0.332 55.160 54.840 -0.020 0.000 0.866 249 L CB -0.407 41.680 42.059 0.047 0.000 0.980 249 L HN 0.173 nan 8.230 nan 0.000 0.448 250 L N -0.328 120.858 121.223 -0.061 0.000 2.465 250 L HA -0.037 4.303 4.340 0.000 0.000 0.224 250 L C 1.682 178.531 176.870 -0.035 0.000 1.145 250 L CA 0.954 55.713 54.840 -0.135 0.000 0.834 250 L CB -0.283 41.489 42.059 -0.480 0.000 0.944 250 L HN 0.534 nan 8.230 nan 0.000 0.451 251 G N -0.717 108.040 108.800 -0.072 0.000 2.218 251 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 251 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 251 G C 0.195 175.051 174.900 -0.073 0.000 0.994 251 G CA 0.084 45.134 45.100 -0.084 0.000 0.637 251 G HN 0.477 nan 8.290 nan 0.000 0.505 252 S N -1.331 114.403 115.700 0.056 0.000 2.595 252 S HA 0.671 5.141 4.470 0.000 0.000 0.270 252 S C -3.489 171.295 174.600 0.306 0.000 1.145 252 S CA -0.901 57.411 58.200 0.187 0.000 0.825 252 S CB 2.057 65.334 63.200 0.128 0.000 1.107 252 S HN 0.136 nan 8.310 nan 0.000 0.461 253 P HA 0.158 nan 4.420 nan 0.000 0.263 253 P C -0.795 176.780 177.300 0.459 0.000 1.175 253 P CA 0.014 63.229 63.100 0.191 0.000 0.761 253 P CB 0.256 32.014 31.700 0.096 0.000 0.794 254 V N 5.183 125.478 119.914 0.635 0.000 2.612 254 V HA 0.359 4.480 4.120 0.000 0.000 0.301 254 V C 0.391 176.796 176.094 0.518 0.000 1.046 254 V CA -0.229 62.421 62.300 0.584 0.000 0.946 254 V CB 1.571 33.705 31.823 0.518 0.000 1.003 254 V HN 0.369 nan 8.190 nan 0.000 0.459 255 K N 3.083 123.756 120.400 0.455 0.000 2.559 255 K HA 0.727 5.047 4.320 0.000 0.000 0.249 255 K C -0.128 176.632 176.600 0.267 0.000 0.958 255 K CA -0.116 56.337 56.287 0.277 0.000 0.901 255 K CB 1.686 34.247 32.500 0.103 0.000 1.124 255 K HN 1.033 nan 8.250 nan 0.000 0.437 256 G N 1.331 110.299 108.800 0.280 0.000 2.466 256 G HA2 0.241 4.201 3.960 0.000 0.000 0.291 256 G HA3 0.241 4.201 3.960 0.000 0.000 0.291 256 G C -1.712 173.192 174.900 0.006 0.000 1.460 256 G CA -0.723 44.412 45.100 0.058 0.000 0.791 256 G HN 0.222 nan 8.290 nan 0.000 0.505 257 K N 0.411 120.655 120.400 -0.260 0.000 2.339 257 K HA 0.664 4.985 4.320 0.000 0.000 0.264 257 K C -1.314 175.126 176.600 -0.267 0.000 0.986 257 K CA -0.589 55.641 56.287 -0.095 0.000 0.866 257 K CB 0.650 33.120 32.500 -0.050 0.000 1.103 257 K HN 0.238 nan 8.250 nan 0.000 0.441 258 F N 3.185 123.219 119.950 0.141 0.000 2.522 258 F HA 0.377 4.904 4.527 0.000 0.000 0.324 258 F C -0.600 175.317 175.800 0.195 0.000 1.077 258 F CA -0.934 57.159 58.000 0.154 0.000 0.944 258 F CB 1.225 40.305 39.000 0.134 0.000 1.175 258 F HN 0.385 nan 8.300 nan 0.000 0.468 259 Y N 1.407 121.848 120.300 0.235 0.000 2.346 259 Y HA 0.551 5.102 4.550 0.000 0.000 0.332 259 Y C -0.981 174.996 175.900 0.128 0.000 0.985 259 Y CA -0.723 57.467 58.100 0.150 0.000 1.112 259 Y CB 1.724 40.233 38.460 0.082 0.000 1.170 259 Y HN 0.532 nan 8.280 nan 0.000 0.447 260 S N 7.340 122.671 115.700 -0.614 0.000 2.530 260 S HA 0.462 4.932 4.470 0.000 0.000 0.322 260 S C -1.649 172.405 174.600 -0.910 0.000 1.085 260 S CA -0.464 57.416 58.200 -0.532 0.000 1.096 260 S CB 0.137 63.202 63.200 -0.225 0.000 0.988 260 S HN 0.564 nan 8.310 nan 0.000 0.466 261 F N 6.364 125.895 119.950 -0.697 0.000 2.313 261 F HA 0.516 5.043 4.527 0.000 0.000 0.369 261 F C 0.985 176.552 175.800 -0.388 0.000 1.109 261 F CA -0.470 57.214 58.000 -0.526 0.000 1.132 261 F CB -0.011 38.908 39.000 -0.135 0.000 1.291 261 F HN 0.900 nan 8.300 nan 0.000 0.496 262 R N 2.309 122.212 120.500 -0.995 0.000 3.878 262 R HA -0.182 4.158 4.340 0.000 0.000 0.330 262 R C 0.697 176.907 176.300 -0.150 0.000 1.186 262 R CA 0.483 56.253 56.100 -0.550 0.000 0.885 262 R CB -2.207 27.701 30.300 -0.654 0.000 1.377 262 R HN 0.813 nan 8.270 nan 0.000 0.523 263 G N 0.026 108.754 108.800 -0.120 0.000 2.664 263 G HA2 0.479 4.439 3.960 0.000 0.000 0.242 263 G HA3 0.479 4.439 3.960 0.000 0.000 0.242 263 G C 0.429 175.416 174.900 0.145 0.000 1.225 263 G CA 0.335 45.470 45.100 0.060 0.000 0.849 263 G HN 0.322 nan 8.290 nan 0.000 0.581 264 G N -2.050 106.770 108.800 0.033 0.000 2.682 264 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 264 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 264 G C 0.445 175.286 174.900 -0.098 0.000 1.425 264 G CA -0.425 44.628 45.100 -0.079 0.000 0.807 264 G HN 0.486 nan 8.290 nan 0.000 0.482 265 H N 0.272 119.342 119.070 0.001 0.000 2.357 265 H HA -0.137 4.419 4.556 0.000 0.000 0.296 265 H C 2.830 178.138 175.328 -0.034 0.000 1.108 265 H CA 2.062 58.097 56.048 -0.022 0.000 1.273 265 H CB -0.357 29.380 29.762 -0.043 0.000 1.367 265 H HN 0.344 nan 8.280 nan 0.000 0.498 266 S N 0.520 116.254 115.700 0.057 0.000 2.356 266 S HA -0.121 4.349 4.470 0.000 0.000 0.223 266 S C 2.333 176.943 174.600 0.015 0.000 1.032 266 S CA 1.033 59.238 58.200 0.008 0.000 1.005 266 S CB -0.407 62.776 63.200 -0.027 0.000 0.867 266 S HN 0.145 nan 8.310 nan 0.000 0.449 267 L N 2.498 123.732 121.223 0.018 0.000 2.056 267 L HA -0.023 4.317 4.340 0.000 0.000 0.207 267 L C 1.702 178.593 176.870 0.035 0.000 1.078 267 L CA 1.511 56.367 54.840 0.027 0.000 0.749 267 L CB -0.902 41.175 42.059 0.030 0.000 0.901 267 L HN 0.122 nan 8.230 nan 0.000 0.433 268 N N -0.590 118.133 118.700 0.039 0.000 2.036 268 N HA -0.190 4.550 4.740 0.000 0.000 0.195 268 N C 1.870 177.399 175.510 0.031 0.000 1.037 268 N CA 1.845 54.919 53.050 0.039 0.000 0.855 268 N CB -0.734 37.782 38.487 0.049 0.000 1.033 268 N HN 0.243 nan 8.380 nan 0.000 0.423 269 V N 1.172 121.107 119.914 0.035 0.000 2.427 269 V HA -0.167 3.953 4.120 0.000 0.000 0.248 269 V C 2.358 178.450 176.094 -0.003 0.000 1.051 269 V CA 1.327 63.639 62.300 0.019 0.000 1.048 269 V CB -0.445 31.393 31.823 0.026 0.000 0.666 269 V HN 0.352 nan 8.190 nan 0.000 0.456 270 K N -0.125 120.278 120.400 0.005 0.000 2.103 270 K HA -0.232 4.088 4.320 0.000 0.000 0.207 270 K C 2.137 178.737 176.600 -0.001 0.000 1.048 270 K CA 1.764 58.051 56.287 -0.001 0.000 0.930 270 K CB -0.201 32.306 32.500 0.011 0.000 0.716 270 K HN 0.374 nan 8.250 nan 0.000 0.444 271 L N 0.653 121.889 121.223 0.021 0.000 2.027 271 L HA -0.123 4.217 4.340 0.000 0.000 0.206 271 L C 1.972 178.850 176.870 0.013 0.000 1.074 271 L CA 1.398 56.266 54.840 0.046 0.000 0.745 271 L CB -0.549 41.569 42.059 0.097 0.000 0.898 271 L HN -0.040 nan 8.230 nan 0.000 0.433 272 V N 0.240 120.140 119.914 -0.025 0.000 2.282 272 V HA -0.380 3.740 4.120 0.000 0.000 0.249 272 V C 2.675 178.642 176.094 -0.212 0.000 1.057 272 V CA 2.439 64.677 62.300 -0.104 0.000 1.032 272 V CB -0.753 31.020 31.823 -0.084 0.000 0.645 272 V HN 0.502 nan 8.190 nan 0.000 0.447 273 K N -0.636 119.629 120.400 -0.224 0.000 2.057 273 K HA -0.164 4.156 4.320 0.000 0.000 0.207 273 K C 2.193 178.690 176.600 -0.170 0.000 1.049 273 K CA 1.357 57.450 56.287 -0.324 0.000 0.931 273 K CB -0.209 32.173 32.500 -0.196 0.000 0.714 273 K HN 0.502 nan 8.250 nan 0.000 0.440 274 E N 1.177 121.335 120.200 -0.070 0.000 2.023 274 E HA -0.207 4.143 4.350 0.000 0.000 0.196 274 E C 2.213 178.828 176.600 0.026 0.000 1.003 274 E CA 1.157 57.551 56.400 -0.009 0.000 0.809 274 E CB -0.427 29.287 29.700 0.023 0.000 0.755 274 E HN 0.264 nan 8.360 nan 0.000 0.449 275 L N 0.768 122.025 121.223 0.057 0.000 1.997 275 L HA -0.277 4.063 4.340 0.000 0.000 0.216 275 L C 2.688 179.709 176.870 0.253 0.000 1.074 275 L CA 1.609 56.558 54.840 0.181 0.000 0.763 275 L CB -0.675 41.498 42.059 0.190 0.000 0.890 275 L HN 0.119 nan 8.230 nan 0.000 0.434 276 A N -0.195 122.677 122.820 0.086 0.000 1.883 276 A HA -0.289 4.031 4.320 0.000 0.000 0.217 276 A C 2.376 180.033 177.584 0.121 0.000 1.186 276 A CA 2.202 54.324 52.037 0.141 0.000 0.624 276 A CB -0.569 18.375 19.000 -0.093 0.000 0.822 276 A HN 0.370 nan 8.150 nan 0.000 0.444 277 K N -0.137 120.281 120.400 0.030 0.000 2.020 277 K HA -0.230 4.090 4.320 0.000 0.000 0.212 277 K C 2.089 178.725 176.600 0.060 0.000 1.050 277 K CA 2.042 58.350 56.287 0.036 0.000 0.929 277 K CB -0.232 32.271 32.500 0.005 0.000 0.714 277 K HN 0.449 nan 8.250 nan 0.000 0.443 278 K N 0.181 120.623 120.400 0.069 0.000 2.063 278 K HA -0.160 4.161 4.320 0.000 0.000 0.208 278 K C 1.051 177.689 176.600 0.064 0.000 1.048 278 K CA 1.416 57.742 56.287 0.064 0.000 0.928 278 K CB -0.023 32.520 32.500 0.071 0.000 0.713 278 K HN 0.335 nan 8.250 nan 0.000 0.442 279 Q N 0.000 119.858 119.800 0.097 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 279 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481