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 2wob_1_C DATA FIRST_RESID 9 DATA SEQUENCE ANASISVSYK CGVKDGTKNT IRATINIKNT GTTPVNLSDI KVRYWFTSDG DATA SEQUENCE NEQNNFVCDY AAFGTDKVKG IVKKIENSVP GADTYCEISF TEDAGRLAPG DATA SEQUENCE GSTGTIPFRI EGAAEYDQTD DYSYNSEMSD DFGDNTKITA YIKDKLKYGV DATA SEQUENCE EAA 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.592 177.584 0.013 0.000 1.274 9 A CA 0.000 52.044 52.037 0.012 0.000 0.836 9 A CB 0.000 19.005 19.000 0.009 0.000 0.831 10 N N 1.215 119.921 118.700 0.011 0.000 2.336 10 N HA 0.389 5.129 4.740 -0.000 0.000 0.189 10 N C 0.753 176.271 175.510 0.013 0.000 1.113 10 N CA 0.468 53.524 53.050 0.011 0.000 0.858 10 N CB 0.469 38.961 38.487 0.008 0.000 0.970 10 N HN 0.719 nan 8.380 nan 0.000 0.471 11 A N 1.654 124.482 122.820 0.013 0.000 2.561 11 A HA 0.298 4.618 4.320 -0.000 0.000 0.234 11 A C 0.426 178.022 177.584 0.020 0.000 1.055 11 A CA 0.130 52.175 52.037 0.014 0.000 0.756 11 A CB 0.107 19.115 19.000 0.014 0.000 0.986 11 A HN 0.481 nan 8.150 nan 0.000 0.505 12 S N 0.835 116.547 115.700 0.019 0.000 2.541 12 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 12 S C -0.540 174.075 174.600 0.024 0.000 1.133 12 S CA -0.256 57.962 58.200 0.030 0.000 0.876 12 S CB 1.128 64.349 63.200 0.034 0.000 1.105 12 S HN 1.558 nan 8.310 nan 0.000 0.470 13 I N -1.145 119.447 120.570 0.036 0.000 2.969 13 I HA 0.932 5.102 4.170 -0.000 0.000 0.307 13 I C -0.763 175.361 176.117 0.011 0.000 1.149 13 I CA -0.916 60.389 61.300 0.010 0.000 1.008 13 I CB 2.314 40.314 38.000 0.001 0.000 1.232 13 I HN 0.867 nan 8.210 nan 0.000 0.435 14 S N 2.329 117.972 115.700 -0.094 0.000 2.627 14 S HA 0.860 5.330 4.470 -0.000 0.000 0.283 14 S C -1.085 173.217 174.600 -0.496 0.000 1.127 14 S CA -0.699 57.307 58.200 -0.324 0.000 0.863 14 S CB 2.031 65.175 63.200 -0.093 0.000 1.121 14 S HN 0.621 nan 8.310 nan 0.000 0.479 15 V N 2.159 121.475 119.914 -0.997 0.000 2.604 15 V HA 0.796 4.916 4.120 -0.000 0.000 0.305 15 V C 0.110 176.065 176.094 -0.233 0.000 1.043 15 V CA -0.441 61.576 62.300 -0.472 0.000 0.888 15 V CB 1.829 33.412 31.823 -0.399 0.000 0.995 15 V HN 1.188 nan 8.190 nan 0.000 0.429 16 S N 3.846 119.569 115.700 0.039 0.000 2.704 16 S HA 0.870 5.340 4.470 -0.000 0.000 0.305 16 S C -1.124 173.748 174.600 0.452 0.000 1.107 16 S CA -0.646 57.686 58.200 0.220 0.000 0.993 16 S CB 2.101 65.419 63.200 0.197 0.000 1.110 16 S HN 0.937 nan 8.310 nan 0.000 0.534 17 Y N 0.102 120.602 120.300 0.334 0.000 2.544 17 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 17 Y C -1.241 174.631 175.900 -0.046 0.000 1.062 17 Y CA -0.742 57.496 58.100 0.230 0.000 1.023 17 Y CB 1.560 40.131 38.460 0.186 0.000 1.308 17 Y HN 0.969 nan 8.280 nan 0.000 0.457 18 K N 5.567 125.399 120.400 -0.947 0.000 2.443 18 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 18 K C -1.478 174.349 176.600 -1.289 0.000 0.933 18 K CA -0.757 54.810 56.287 -1.201 0.000 0.792 18 K CB 1.521 33.158 32.500 -1.437 0.000 1.185 18 K HN 0.919 nan 8.250 nan 0.000 0.425 19 C N 3.829 122.489 119.300 -1.068 0.000 2.634 19 C HA 0.351 4.811 4.460 -0.000 0.000 0.418 19 C C 1.070 175.839 174.990 -0.369 0.000 1.373 19 C CA 0.057 58.724 59.018 -0.585 0.000 1.756 19 C CB -1.095 26.474 27.740 -0.286 0.000 2.589 19 C HN 0.865 nan 8.230 nan 0.000 0.602 20 G N 4.757 113.407 108.800 -0.249 0.000 2.569 20 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 20 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 20 G C -0.242 174.588 174.900 -0.117 0.000 1.216 20 G CA -0.483 44.494 45.100 -0.206 0.000 0.845 20 G HN 0.899 nan 8.290 nan 0.000 0.568 21 V N 2.445 122.292 119.914 -0.112 0.000 2.486 21 V HA 0.016 4.135 4.120 -0.000 0.000 0.290 21 V C 1.185 177.253 176.094 -0.044 0.000 0.991 21 V CA 1.483 63.742 62.300 -0.069 0.000 1.142 21 V CB -0.106 31.675 31.823 -0.069 0.000 0.926 21 V HN 1.164 nan 8.190 nan 0.000 0.472 22 K N 2.433 122.827 120.400 -0.009 0.000 3.379 22 K HA -0.202 4.118 4.320 -0.000 0.000 0.300 22 K C -0.260 176.337 176.600 -0.004 0.000 1.302 22 K CA 1.533 57.823 56.287 0.005 0.000 0.877 22 K CB -1.939 30.559 32.500 -0.003 0.000 1.343 22 K HN 0.791 nan 8.250 nan 0.000 0.488 23 D N -0.574 119.821 120.400 -0.008 0.000 2.443 23 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 23 D C 1.570 177.866 176.300 -0.006 0.000 1.218 23 D CA 0.230 54.223 54.000 -0.012 0.000 1.108 23 D CB -0.559 40.228 40.800 -0.022 0.000 1.197 23 D HN 0.014 nan 8.370 nan 0.000 0.600 24 G N -1.557 107.238 108.800 -0.008 0.000 2.441 24 G HA2 0.202 4.162 3.960 -0.000 0.000 0.212 24 G HA3 0.202 4.162 3.960 -0.000 0.000 0.212 24 G C 1.019 175.917 174.900 -0.004 0.000 1.164 24 G CA 0.819 45.916 45.100 -0.006 0.000 0.811 24 G HN 0.854 nan 8.290 nan 0.000 0.535 25 T N 1.230 115.781 114.554 -0.005 0.000 2.754 25 T HA 0.370 4.720 4.350 -0.000 0.000 0.282 25 T C 1.173 175.880 174.700 0.012 0.000 0.923 25 T CA -0.079 62.020 62.100 -0.002 0.000 1.164 25 T CB 0.044 68.908 68.868 -0.006 0.000 0.873 25 T HN 0.181 nan 8.240 nan 0.000 0.537 26 K N 2.414 122.820 120.400 0.009 0.000 2.418 26 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 26 K C 1.022 177.641 176.600 0.032 0.000 1.035 26 K CA 0.546 56.847 56.287 0.023 0.000 1.003 26 K CB 0.350 32.855 32.500 0.009 0.000 0.793 26 K HN 0.773 nan 8.250 nan 0.000 0.494 27 N N 0.733 119.432 118.700 -0.002 0.000 2.320 27 N HA -0.003 4.737 4.740 -0.000 0.000 0.237 27 N C -0.860 174.708 175.510 0.096 0.000 1.129 27 N CA -0.093 52.915 53.050 -0.070 0.000 0.854 27 N CB 0.506 38.901 38.487 -0.153 0.000 1.083 27 N HN -0.252 nan 8.380 nan 0.000 0.504 28 T N 1.192 115.854 114.554 0.180 0.000 2.881 28 T HA 0.444 4.794 4.350 -0.000 0.000 0.291 28 T C 0.064 174.819 174.700 0.092 0.000 0.990 28 T CA -0.488 61.700 62.100 0.147 0.000 0.976 28 T CB 1.557 70.445 68.868 0.032 0.000 0.970 28 T HN 0.068 nan 8.240 nan 0.000 0.438 29 I N 3.917 124.471 120.570 -0.027 0.000 2.325 29 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 29 I C 0.547 176.518 176.117 -0.242 0.000 1.019 29 I CA -0.442 60.738 61.300 -0.199 0.000 1.302 29 I CB 0.646 38.378 38.000 -0.446 0.000 1.401 29 I HN 0.326 nan 8.210 nan 0.000 0.485 30 R N 5.273 125.627 120.500 -0.244 0.000 2.740 30 R HA 0.925 5.264 4.340 -0.000 0.000 0.282 30 R C -0.992 175.026 176.300 -0.469 0.000 0.969 30 R CA -0.843 55.031 56.100 -0.376 0.000 0.918 30 R CB 2.382 32.534 30.300 -0.246 0.000 1.175 30 R HN 0.722 nan 8.270 nan 0.000 0.464 31 A N 0.880 123.240 122.820 -0.768 0.000 2.586 31 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 31 A C -1.305 175.894 177.584 -0.643 0.000 1.086 31 A CA -0.698 50.942 52.037 -0.662 0.000 0.665 31 A CB 2.192 20.876 19.000 -0.527 0.000 1.279 31 A HN 0.514 nan 8.150 nan 0.000 0.423 32 T N 1.263 115.631 114.554 -0.310 0.000 2.886 32 T HA 0.656 5.005 4.350 -0.000 0.000 0.292 32 T C -0.180 174.703 174.700 0.305 0.000 1.012 32 T CA -0.094 62.023 62.100 0.029 0.000 0.982 32 T CB 0.952 69.855 68.868 0.059 0.000 1.018 32 T HN 1.065 nan 8.240 nan 0.000 0.451 33 I N 0.266 121.124 120.570 0.481 0.000 3.023 33 I HA 0.885 5.054 4.170 -0.000 0.000 0.312 33 I C -0.858 175.473 176.117 0.356 0.000 1.056 33 I CA -1.031 60.560 61.300 0.484 0.000 1.033 33 I CB 2.216 40.512 38.000 0.494 0.000 1.233 33 I HN 0.422 nan 8.210 nan 0.000 0.462 34 N N 2.804 121.642 118.700 0.229 0.000 2.454 34 N HA 0.506 5.246 4.740 -0.000 0.000 0.291 34 N C -1.769 173.767 175.510 0.043 0.000 1.079 34 N CA -0.483 52.611 53.050 0.073 0.000 0.893 34 N CB 1.815 40.231 38.487 -0.118 0.000 1.512 34 N HN 0.731 nan 8.380 nan 0.000 0.497 35 I N 1.923 122.515 120.570 0.037 0.000 2.336 35 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 35 I C 0.049 176.139 176.117 -0.045 0.000 0.991 35 I CA -0.810 60.485 61.300 -0.009 0.000 1.227 35 I CB 1.361 39.363 38.000 0.004 0.000 1.366 35 I HN 0.378 nan 8.210 nan 0.000 0.466 36 K N 5.657 126.019 120.400 -0.063 0.000 2.316 36 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 36 K C -0.677 175.895 176.600 -0.048 0.000 0.934 36 K CA -0.607 55.647 56.287 -0.054 0.000 0.802 36 K CB 1.256 33.725 32.500 -0.052 0.000 1.171 36 K HN 0.410 nan 8.250 nan 0.000 0.426 37 N N 2.416 121.091 118.700 -0.041 0.000 2.437 37 N HA 0.060 4.800 4.740 -0.000 0.000 0.243 37 N C -0.421 175.078 175.510 -0.018 0.000 1.041 37 N CA -0.071 52.961 53.050 -0.030 0.000 0.940 37 N CB 0.857 39.323 38.487 -0.036 0.000 1.133 37 N HN 0.730 nan 8.380 nan 0.000 0.506 38 T N -0.329 114.220 114.554 -0.007 0.000 3.122 38 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 38 T C 0.973 175.677 174.700 0.006 0.000 1.067 38 T CA -0.336 61.765 62.100 0.002 0.000 0.966 38 T CB 0.199 69.075 68.868 0.015 0.000 1.002 38 T HN 0.306 nan 8.240 nan 0.000 0.542 39 G N 1.353 110.155 108.800 0.003 0.000 2.606 39 G HA2 0.460 4.420 3.960 -0.000 0.000 0.262 39 G HA3 0.460 4.420 3.960 -0.000 0.000 0.262 39 G C 0.704 175.604 174.900 -0.000 0.000 1.394 39 G CA 0.035 45.138 45.100 0.004 0.000 1.044 39 G HN 0.298 nan 8.290 nan 0.000 0.553 40 T N -2.929 111.625 114.554 -0.000 0.000 3.044 40 T HA 0.287 4.637 4.350 -0.000 0.000 0.260 40 T C 0.711 175.409 174.700 -0.004 0.000 1.019 40 T CA 0.655 62.754 62.100 -0.002 0.000 0.921 40 T CB -0.087 68.781 68.868 0.000 0.000 1.053 40 T HN 0.793 nan 8.240 nan 0.000 0.533 41 T N 0.045 114.596 114.554 -0.005 0.000 2.908 41 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 41 T C -3.371 171.321 174.700 -0.013 0.000 1.034 41 T CA -2.342 59.754 62.100 -0.008 0.000 1.010 41 T CB 1.910 70.775 68.868 -0.005 0.000 1.068 41 T HN -0.199 nan 8.240 nan 0.000 0.481 42 P HA 0.444 nan 4.420 nan 0.000 0.272 42 P C -1.068 176.214 177.300 -0.029 0.000 1.223 42 P CA -0.556 62.528 63.100 -0.027 0.000 0.784 42 P CB 0.585 32.268 31.700 -0.028 0.000 0.923 43 V N 2.598 122.487 119.914 -0.042 0.000 2.577 43 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 43 V C -0.140 175.913 176.094 -0.067 0.000 1.042 43 V CA -0.819 61.456 62.300 -0.041 0.000 0.872 43 V CB 1.645 33.446 31.823 -0.036 0.000 0.998 43 V HN 0.417 nan 8.190 nan 0.000 0.423 44 N N 3.179 121.845 118.700 -0.057 0.000 2.454 44 N HA 0.210 4.950 4.740 -0.000 0.000 0.260 44 N C 1.109 176.560 175.510 -0.098 0.000 1.218 44 N CA 0.011 53.015 53.050 -0.076 0.000 0.904 44 N CB 1.035 39.497 38.487 -0.043 0.000 1.065 44 N HN 0.615 nan 8.380 nan 0.000 0.462 45 L N 1.157 122.268 121.223 -0.186 0.000 2.079 45 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 45 L C 2.102 178.959 176.870 -0.022 0.000 1.081 45 L CA 1.172 55.848 54.840 -0.274 0.000 0.752 45 L CB -0.426 41.254 42.059 -0.632 0.000 0.896 45 L HN 0.618 nan 8.230 nan 0.000 0.433 46 S N -1.779 113.925 115.700 0.008 0.000 2.507 46 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 46 S C 1.241 175.889 174.600 0.080 0.000 0.988 46 S CA 0.940 59.190 58.200 0.082 0.000 0.944 46 S CB -0.290 62.932 63.200 0.036 0.000 0.762 46 S HN 0.392 nan 8.310 nan 0.000 0.526 47 D N 0.940 121.374 120.400 0.057 0.000 2.339 47 D HA 0.313 4.953 4.640 -0.000 0.000 0.217 47 D C 0.161 176.523 176.300 0.104 0.000 1.050 47 D CA 0.148 54.186 54.000 0.063 0.000 0.856 47 D CB 0.199 41.021 40.800 0.037 0.000 0.922 47 D HN 0.480 nan 8.370 nan 0.000 0.518 48 I N 1.137 121.798 120.570 0.151 0.000 2.359 48 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 48 I C 0.294 176.587 176.117 0.293 0.000 0.987 48 I CA -0.430 60.998 61.300 0.214 0.000 1.225 48 I CB 1.303 39.402 38.000 0.166 0.000 1.366 48 I HN -0.481 nan 8.210 nan 0.000 0.466 49 K N 4.978 125.534 120.400 0.258 0.000 2.318 49 K HA 0.764 5.084 4.320 -0.000 0.000 0.249 49 K C -1.377 175.398 176.600 0.291 0.000 0.942 49 K CA -0.808 55.598 56.287 0.198 0.000 0.808 49 K CB 3.042 35.599 32.500 0.095 0.000 1.189 49 K HN 0.244 nan 8.250 nan 0.000 0.428 50 V N 2.375 122.395 119.914 0.176 0.000 2.656 50 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 50 V C -0.575 175.591 176.094 0.121 0.000 1.051 50 V CA -0.933 61.490 62.300 0.206 0.000 0.893 50 V CB 1.871 33.798 31.823 0.172 0.000 0.999 50 V HN 0.661 nan 8.190 nan 0.000 0.426 51 R N 2.614 123.228 120.500 0.190 0.000 2.494 51 R HA 0.502 4.842 4.340 -0.000 0.000 0.305 51 R C -1.701 174.595 176.300 -0.008 0.000 0.959 51 R CA -0.699 55.368 56.100 -0.055 0.000 0.864 51 R CB 2.308 32.395 30.300 -0.355 0.000 1.159 51 R HN 0.739 nan 8.270 nan 0.000 0.446 52 Y N 2.539 122.764 120.300 -0.126 0.000 2.328 52 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 52 Y C -1.337 174.684 175.900 0.201 0.000 0.966 52 Y CA -0.839 57.335 58.100 0.124 0.000 1.136 52 Y CB 0.941 39.518 38.460 0.194 0.000 1.170 52 Y HN 0.543 nan 8.280 nan 0.000 0.470 53 W N 8.746 130.110 121.300 0.106 0.000 2.429 53 W HA 0.564 5.224 4.660 -0.000 0.000 0.314 53 W C -1.120 175.599 176.519 0.333 0.000 1.062 53 W CA -0.700 56.823 57.345 0.296 0.000 1.211 53 W CB 0.964 30.600 29.460 0.293 0.000 1.305 53 W HN 0.485 nan 8.180 nan 0.000 0.476 54 F N -0.393 119.752 119.950 0.325 0.000 2.831 54 F HA 0.804 5.331 4.527 -0.000 0.000 0.318 54 F C -0.521 175.395 175.800 0.194 0.000 1.174 54 F CA -1.487 56.651 58.000 0.230 0.000 0.918 54 F CB 1.205 40.347 39.000 0.236 0.000 1.364 54 F HN 0.124 nan 8.300 nan 0.000 0.475 55 T N -1.550 113.125 114.554 0.203 0.000 2.797 55 T HA 0.393 4.743 4.350 -0.000 0.000 0.279 55 T C 0.431 175.241 174.700 0.184 0.000 0.991 55 T CA 0.007 62.136 62.100 0.048 0.000 0.979 55 T CB 1.347 70.276 68.868 0.102 0.000 0.943 55 T HN 1.061 nan 8.240 nan 0.000 0.444 56 S N 1.355 117.098 115.700 0.072 0.000 2.562 56 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 56 S C 0.478 175.291 174.600 0.355 0.000 0.975 56 S CA 0.186 58.591 58.200 0.342 0.000 0.918 56 S CB -0.683 62.627 63.200 0.183 0.000 0.772 56 S HN 0.837 nan 8.310 nan 0.000 0.531 57 D N 0.922 121.450 120.400 0.214 0.000 2.837 57 D HA -0.166 4.474 4.640 -0.000 0.000 0.230 57 D C 0.966 177.323 176.300 0.095 0.000 1.152 57 D CA 1.264 55.357 54.000 0.156 0.000 0.736 57 D CB -1.818 39.099 40.800 0.195 0.000 1.084 57 D HN 0.947 nan 8.370 nan 0.000 0.429 58 G N -0.690 108.158 108.800 0.080 0.000 2.194 58 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 58 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 58 G C 0.081 175.005 174.900 0.040 0.000 0.987 58 G CA -0.006 45.121 45.100 0.045 0.000 0.635 58 G HN 0.379 nan 8.290 nan 0.000 0.520 59 N N 1.360 120.101 118.700 0.068 0.000 2.420 59 N HA 0.226 4.966 4.740 -0.000 0.000 0.262 59 N C 1.039 176.594 175.510 0.075 0.000 1.144 59 N CA 0.024 53.108 53.050 0.057 0.000 0.952 59 N CB 1.012 39.542 38.487 0.072 0.000 1.081 59 N HN 0.291 nan 8.380 nan 0.000 0.480 60 E N 1.081 121.306 120.200 0.042 0.000 2.216 60 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 60 E C 0.502 177.131 176.600 0.047 0.000 0.988 60 E CA 0.785 57.207 56.400 0.036 0.000 0.834 60 E CB 0.169 29.880 29.700 0.018 0.000 0.772 60 E HN 0.706 nan 8.360 nan 0.000 0.479 61 Q N 1.419 121.251 119.800 0.055 0.000 2.290 61 Q HA 0.369 4.709 4.340 -0.000 0.000 0.259 61 Q C -0.618 175.455 176.000 0.122 0.000 0.941 61 Q CA -0.393 55.451 55.803 0.068 0.000 0.912 61 Q CB 1.098 29.862 28.738 0.043 0.000 1.244 61 Q HN -0.220 nan 8.270 nan 0.000 0.441 62 N N 3.960 122.754 118.700 0.157 0.000 2.519 62 N HA 0.299 5.039 4.740 -0.000 0.000 0.286 62 N C -1.512 174.116 175.510 0.196 0.000 1.079 62 N CA -0.642 52.559 53.050 0.252 0.000 0.878 62 N CB 1.476 40.194 38.487 0.386 0.000 1.375 62 N HN 0.608 nan 8.380 nan 0.000 0.514 63 N N 1.432 120.235 118.700 0.171 0.000 2.400 63 N HA 0.299 5.039 4.740 -0.000 0.000 0.288 63 N C -0.827 174.786 175.510 0.172 0.000 1.024 63 N CA -0.331 52.807 53.050 0.147 0.000 0.894 63 N CB 1.702 40.243 38.487 0.090 0.000 1.173 63 N HN 0.427 nan 8.380 nan 0.000 0.487 64 F N 2.282 122.252 119.950 0.033 0.000 2.396 64 F HA 0.456 4.983 4.527 0.000 0.000 0.343 64 F C -0.481 175.336 175.800 0.028 0.000 1.104 64 F CA -0.329 57.684 58.000 0.022 0.000 1.161 64 F CB 0.715 39.698 39.000 -0.028 0.000 1.146 64 F HN 0.099 nan 8.300 nan 0.000 0.522 65 V N 5.888 125.233 119.914 -0.947 0.000 2.808 65 V HA 0.223 4.343 4.120 -0.000 0.000 0.308 65 V C -1.000 174.490 176.094 -1.006 0.000 1.099 65 V CA -1.161 60.708 62.300 -0.718 0.000 0.920 65 V CB 1.718 33.363 31.823 -0.298 0.000 1.014 65 V HN 1.018 nan 8.190 nan 0.000 0.425 66 C N 3.499 122.403 119.300 -0.659 0.000 2.394 66 C HA 0.366 4.826 4.460 -0.000 0.000 0.362 66 C C 1.450 176.376 174.990 -0.108 0.000 1.268 66 C CA -0.254 58.596 59.018 -0.280 0.000 1.828 66 C CB -0.277 27.449 27.740 -0.025 0.000 2.442 66 C HN 0.987 nan 8.230 nan 0.000 0.549 67 D N 1.960 122.342 120.400 -0.029 0.000 2.149 67 D HA 0.077 4.717 4.640 -0.000 0.000 0.201 67 D C -0.328 176.042 176.300 0.116 0.000 0.972 67 D CA 1.697 55.709 54.000 0.019 0.000 0.835 67 D CB 0.034 40.845 40.800 0.019 0.000 0.966 67 D HN 0.737 nan 8.370 nan 0.000 0.476 68 Y N -0.909 119.372 120.300 -0.031 0.000 2.521 68 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 68 Y C -1.938 173.913 175.900 -0.081 0.000 1.151 68 Y CA -1.149 56.919 58.100 -0.052 0.000 1.054 68 Y CB 1.176 39.610 38.460 -0.044 0.000 1.338 68 Y HN -0.094 nan 8.280 nan 0.000 0.453 69 A N 2.866 125.142 122.820 -0.906 0.000 2.486 69 A HA 0.735 5.055 4.320 -0.000 0.000 0.300 69 A C 0.050 176.880 177.584 -1.257 0.000 1.048 69 A CA -0.263 51.216 52.037 -0.928 0.000 0.696 69 A CB 1.164 19.628 19.000 -0.893 0.000 1.278 69 A HN 1.475 nan 8.150 nan 0.000 0.405 70 A N 0.816 123.110 122.820 -0.877 0.000 2.019 70 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 70 A C 1.160 178.538 177.584 -0.343 0.000 1.164 70 A CA 2.088 53.864 52.037 -0.436 0.000 0.644 70 A CB -0.811 18.154 19.000 -0.057 0.000 0.805 70 A HN 1.556 nan 8.150 nan 0.000 0.449 71 F N -2.242 117.637 119.950 -0.119 0.000 2.664 71 F HA 0.544 5.071 4.527 0.000 0.000 0.303 71 F C 0.768 176.530 175.800 -0.064 0.000 1.092 71 F CA -0.625 57.336 58.000 -0.065 0.000 1.305 71 F CB -0.621 38.354 39.000 -0.041 0.000 1.054 71 F HN 0.380 nan 8.300 nan 0.000 0.565 72 G N 0.722 109.334 108.800 -0.314 0.000 3.055 72 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.685 72 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.685 72 G C 0.295 175.118 174.900 -0.128 0.000 1.212 72 G CA -0.399 44.605 45.100 -0.161 0.000 0.822 72 G HN 0.499 nan 8.290 nan 0.000 0.610 73 T N -1.632 112.844 114.554 -0.130 0.000 3.072 73 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 73 T C 1.591 176.310 174.700 0.031 0.000 1.127 73 T CA 1.884 63.946 62.100 -0.063 0.000 1.107 73 T CB -0.062 68.770 68.868 -0.061 0.000 0.910 73 T HN 0.780 nan 8.240 nan 0.000 0.513 74 D N 1.103 121.530 120.400 0.044 0.000 2.349 74 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 74 D C 1.506 177.874 176.300 0.112 0.000 1.016 74 D CA 0.207 54.247 54.000 0.067 0.000 0.870 74 D CB -0.116 40.713 40.800 0.049 0.000 0.917 74 D HN 0.307 nan 8.370 nan 0.000 0.524 75 K N 0.593 121.102 120.400 0.182 0.000 2.404 75 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 75 K C 0.262 177.057 176.600 0.325 0.000 1.023 75 K CA -0.039 56.415 56.287 0.278 0.000 1.094 75 K CB 1.389 34.150 32.500 0.433 0.000 0.841 75 K HN 0.096 nan 8.250 nan 0.000 0.523 76 V N 2.744 122.804 119.914 0.245 0.000 2.417 76 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 76 V C -0.141 175.993 176.094 0.066 0.000 1.024 76 V CA -0.917 61.461 62.300 0.130 0.000 0.861 76 V CB 1.683 33.643 31.823 0.228 0.000 0.985 76 V HN -0.049 nan 8.190 nan 0.000 0.436 77 K N 2.751 123.068 120.400 -0.139 0.000 2.259 77 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 77 K C 0.019 176.337 176.600 -0.471 0.000 0.942 77 K CA -0.508 55.694 56.287 -0.140 0.000 0.816 77 K CB 2.230 34.646 32.500 -0.140 0.000 1.155 77 K HN 0.898 nan 8.250 nan 0.000 0.428 78 G N 1.567 110.050 108.800 -0.528 0.000 2.732 78 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 78 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 78 G C -1.301 173.345 174.900 -0.424 0.000 1.456 78 G CA -0.430 44.007 45.100 -1.106 0.000 1.050 78 G HN 0.480 nan 8.290 nan 0.000 0.525 79 I N 2.219 122.586 120.570 -0.338 0.000 2.530 79 I HA 0.579 4.749 4.170 -0.000 0.000 0.297 79 I C -0.724 175.283 176.117 -0.184 0.000 1.011 79 I CA -1.078 60.112 61.300 -0.182 0.000 1.107 79 I CB 2.285 40.196 38.000 -0.148 0.000 1.285 79 I HN 0.177 nan 8.210 nan 0.000 0.436 80 V N 7.143 126.983 119.914 -0.124 0.000 2.417 80 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 80 V C -0.430 175.508 176.094 -0.260 0.000 1.024 80 V CA -0.578 61.640 62.300 -0.137 0.000 0.861 80 V CB 1.592 33.447 31.823 0.054 0.000 0.985 80 V HN 0.642 nan 8.190 nan 0.000 0.436 81 K N 3.433 123.512 120.400 -0.535 0.000 2.371 81 K HA 0.550 4.870 4.320 -0.000 0.000 0.251 81 K C -0.706 175.600 176.600 -0.491 0.000 0.934 81 K CA -0.851 55.117 56.287 -0.531 0.000 0.798 81 K CB 2.575 34.684 32.500 -0.652 0.000 1.204 81 K HN 0.498 nan 8.250 nan 0.000 0.427 82 K N 1.995 122.247 120.400 -0.245 0.000 2.185 82 K HA 0.323 4.643 4.320 -0.000 0.000 0.271 82 K C -0.218 176.346 176.600 -0.060 0.000 1.013 82 K CA -0.305 55.895 56.287 -0.145 0.000 0.943 82 K CB 0.732 33.183 32.500 -0.081 0.000 0.998 82 K HN 0.428 nan 8.250 nan 0.000 0.468 83 I N 4.067 124.646 120.570 0.014 0.000 2.342 83 I HA -0.051 4.119 4.170 -0.000 0.000 0.291 83 I C 1.738 177.892 176.117 0.061 0.000 1.010 83 I CA -0.314 61.054 61.300 0.114 0.000 1.308 83 I CB 1.334 39.447 38.000 0.189 0.000 1.400 83 I HN 0.771 nan 8.210 nan 0.000 0.488 84 E N 6.351 126.588 120.200 0.062 0.000 2.026 84 E HA -0.243 4.107 4.350 -0.000 0.000 0.206 84 E C -0.031 176.585 176.600 0.026 0.000 1.028 84 E CA 1.696 58.117 56.400 0.036 0.000 0.845 84 E CB -0.757 28.964 29.700 0.034 0.000 0.772 84 E HN 0.712 nan 8.360 nan 0.000 0.462 85 N N 1.441 120.158 118.700 0.028 0.000 2.501 85 N HA 0.265 5.005 4.740 -0.000 0.000 0.245 85 N C -0.889 174.627 175.510 0.010 0.000 0.974 85 N CA -0.157 52.900 53.050 0.012 0.000 0.941 85 N CB 1.658 40.145 38.487 -0.000 0.000 1.122 85 N HN 0.280 nan 8.380 nan 0.000 0.507 86 S N 0.744 116.449 115.700 0.008 0.000 2.617 86 S HA 0.640 5.110 4.470 -0.000 0.000 0.269 86 S C 0.370 174.957 174.600 -0.021 0.000 1.292 86 S CA -0.767 57.436 58.200 0.006 0.000 1.010 86 S CB 0.859 64.064 63.200 0.009 0.000 0.944 86 S HN 0.569 nan 8.310 nan 0.000 0.536 87 V N -2.782 117.107 119.914 -0.041 0.000 3.074 87 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 87 V C -3.139 172.924 176.094 -0.052 0.000 1.117 87 V CA -3.108 59.148 62.300 -0.072 0.000 1.014 87 V CB 0.570 32.305 31.823 -0.147 0.000 1.057 87 V HN 0.714 nan 8.190 nan 0.000 0.438 88 P HA 0.331 nan 4.420 nan 0.000 0.260 88 P C 0.909 178.214 177.300 0.007 0.000 1.185 88 P CA 1.871 64.966 63.100 -0.008 0.000 0.763 88 P CB 0.445 32.141 31.700 -0.007 0.000 0.776 89 G N 2.422 111.260 108.800 0.062 0.000 2.217 89 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.246 89 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.246 89 G C 0.164 175.156 174.900 0.153 0.000 0.990 89 G CA -0.051 45.132 45.100 0.137 0.000 0.627 89 G HN 0.920 nan 8.290 nan 0.000 0.522 90 A N 0.408 123.272 122.820 0.073 0.000 2.547 90 A HA 0.648 4.967 4.320 -0.000 0.000 0.279 90 A C 0.001 177.627 177.584 0.070 0.000 1.088 90 A CA 0.718 52.828 52.037 0.121 0.000 0.796 90 A CB 0.831 19.947 19.000 0.193 0.000 1.308 90 A HN 0.697 nan 8.150 nan 0.000 0.415 91 D N 0.567 120.972 120.400 0.009 0.000 2.469 91 D HA 0.238 4.878 4.640 -0.000 0.000 0.213 91 D C 0.240 176.492 176.300 -0.080 0.000 1.135 91 D CA 0.481 54.472 54.000 -0.015 0.000 0.834 91 D CB 0.580 41.364 40.800 -0.025 0.000 1.009 91 D HN 0.247 nan 8.370 nan 0.000 0.507 92 T N -0.273 114.164 114.554 -0.196 0.000 2.900 92 T HA 0.545 4.895 4.350 -0.000 0.000 0.303 92 T C -1.479 173.067 174.700 -0.257 0.000 1.142 92 T CA -0.841 61.019 62.100 -0.401 0.000 1.007 92 T CB 1.757 70.087 68.868 -0.897 0.000 1.156 92 T HN 0.186 nan 8.240 nan 0.000 0.490 93 Y N -1.412 118.744 120.300 -0.241 0.000 2.534 93 Y HA 0.747 5.298 4.550 0.000 0.000 0.345 93 Y C -0.536 175.366 175.900 0.003 0.000 1.031 93 Y CA -1.534 56.458 58.100 -0.182 0.000 1.022 93 Y CB 0.672 38.676 38.460 -0.759 0.000 1.292 93 Y HN 0.807 nan 8.280 nan 0.000 0.459 94 C N 3.548 123.031 119.300 0.305 0.000 2.285 94 C HA 0.469 4.929 4.460 -0.000 0.000 0.335 94 C C -0.060 174.923 174.990 -0.011 0.000 1.267 94 C CA -0.104 58.971 59.018 0.097 0.000 1.762 94 C CB -0.646 27.165 27.740 0.118 0.000 2.365 94 C HN 0.982 nan 8.230 nan 0.000 0.527 95 E N 5.395 125.541 120.200 -0.089 0.000 2.115 95 E HA 0.486 4.836 4.350 -0.000 0.000 0.282 95 E C -0.851 175.535 176.600 -0.357 0.000 0.987 95 E CA -0.319 56.008 56.400 -0.121 0.000 0.797 95 E CB 0.649 30.349 29.700 0.000 0.000 1.086 95 E HN 0.759 nan 8.360 nan 0.000 0.397 96 I N 4.171 124.501 120.570 -0.400 0.000 2.336 96 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 96 I C 0.072 175.874 176.117 -0.526 0.000 0.991 96 I CA -0.272 60.658 61.300 -0.617 0.000 1.227 96 I CB 1.429 39.068 38.000 -0.601 0.000 1.366 96 I HN 0.495 nan 8.210 nan 0.000 0.466 97 S N 5.223 120.535 115.700 -0.647 0.000 2.697 97 S HA 0.768 5.238 4.470 -0.000 0.000 0.289 97 S C -0.977 173.132 174.600 -0.818 0.000 1.149 97 S CA -0.792 57.077 58.200 -0.552 0.000 0.850 97 S CB 1.903 64.964 63.200 -0.231 0.000 1.151 97 S HN 0.302 nan 8.310 nan 0.000 0.491 98 F N 0.773 120.718 119.950 -0.008 0.000 2.556 98 F HA 0.557 5.084 4.527 -0.000 0.000 0.314 98 F C 0.866 176.656 175.800 -0.017 0.000 1.106 98 F CA -0.653 57.350 58.000 0.004 0.000 0.911 98 F CB 2.317 41.288 39.000 -0.047 0.000 1.190 98 F HN 0.855 nan 8.300 nan 0.000 0.448 99 T N -1.930 112.719 114.554 0.158 0.000 2.788 99 T HA 0.150 4.500 4.350 -0.000 0.000 0.287 99 T C 1.014 175.748 174.700 0.056 0.000 1.007 99 T CA -0.650 61.499 62.100 0.081 0.000 1.005 99 T CB 0.886 69.797 68.868 0.072 0.000 1.012 99 T HN 0.655 nan 8.240 nan 0.000 0.530 100 E N 1.090 121.307 120.200 0.029 0.000 2.171 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 100 E C 1.096 177.689 176.600 -0.010 0.000 0.997 100 E CA 1.754 58.158 56.400 0.007 0.000 0.810 100 E CB -0.192 29.512 29.700 0.007 0.000 0.738 100 E HN 0.870 nan 8.360 nan 0.000 0.467 101 D N -0.715 119.685 120.400 0.001 0.000 2.368 101 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 101 D C 1.340 177.623 176.300 -0.029 0.000 1.112 101 D CA 0.441 54.435 54.000 -0.009 0.000 0.834 101 D CB 0.061 40.869 40.800 0.013 0.000 0.953 101 D HN 0.040 nan 8.370 nan 0.000 0.505 102 A N 0.602 123.378 122.820 -0.073 0.000 2.024 102 A HA 0.382 4.702 4.320 -0.000 0.000 0.220 102 A C 1.576 178.913 177.584 -0.412 0.000 1.164 102 A CA 1.277 53.150 52.037 -0.275 0.000 0.643 102 A CB -0.765 17.975 19.000 -0.433 0.000 0.806 102 A HN 0.718 nan 8.150 nan 0.000 0.451 103 G N -2.085 106.558 108.800 -0.261 0.000 2.447 103 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 103 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 103 G C -0.497 174.263 174.900 -0.233 0.000 1.261 103 G CA -0.298 44.673 45.100 -0.215 0.000 1.000 103 G HN 0.627 nan 8.290 nan 0.000 0.515 104 R N -1.218 119.174 120.500 -0.180 0.000 2.854 104 R HA 0.705 5.045 4.340 -0.000 0.000 0.271 104 R C -0.603 175.612 176.300 -0.141 0.000 0.994 104 R CA -0.903 55.109 56.100 -0.146 0.000 0.945 104 R CB 1.751 31.997 30.300 -0.090 0.000 1.194 104 R HN 0.426 nan 8.270 nan 0.000 0.476 105 L N 2.227 123.374 121.223 -0.125 0.000 2.280 105 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 105 L C 0.272 177.105 176.870 -0.063 0.000 1.023 105 L CA -0.729 54.053 54.840 -0.097 0.000 0.819 105 L CB 1.676 43.672 42.059 -0.105 0.000 1.212 105 L HN 0.734 nan 8.230 nan 0.000 0.420 106 A N 5.880 128.671 122.820 -0.048 0.000 2.406 106 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 106 A C -2.291 175.276 177.584 -0.029 0.000 1.082 106 A CA -0.982 51.035 52.037 -0.033 0.000 0.786 106 A CB -0.427 18.557 19.000 -0.026 0.000 1.029 106 A HN 0.443 nan 8.150 nan 0.000 0.495 107 P HA 0.196 nan 4.420 nan 0.000 0.264 107 P C 1.005 178.295 177.300 -0.016 0.000 1.183 107 P CA 1.892 64.982 63.100 -0.017 0.000 0.763 107 P CB 0.434 32.127 31.700 -0.012 0.000 0.807 108 G N 1.792 110.582 108.800 -0.016 0.000 2.196 108 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.268 108 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.268 108 G C 0.615 175.503 174.900 -0.020 0.000 0.975 108 G CA 0.022 45.112 45.100 -0.016 0.000 0.648 108 G HN 0.903 nan 8.290 nan 0.000 0.538 109 G N -0.409 108.376 108.800 -0.025 0.000 2.425 109 G HA2 0.757 4.717 3.960 -0.000 0.000 0.302 109 G HA3 0.757 4.717 3.960 -0.000 0.000 0.302 109 G C 0.082 174.961 174.900 -0.034 0.000 1.159 109 G CA 0.808 45.891 45.100 -0.028 0.000 0.865 109 G HN 1.619 nan 8.290 nan 0.000 0.515 110 S N -1.116 114.567 115.700 -0.029 0.000 2.588 110 S HA 0.533 5.003 4.470 -0.000 0.000 0.275 110 S C 0.991 175.590 174.600 -0.000 0.000 1.130 110 S CA 0.181 58.363 58.200 -0.030 0.000 0.855 110 S CB 1.541 64.716 63.200 -0.041 0.000 1.116 110 S HN 1.004 nan 8.310 nan 0.000 0.472 111 T N -0.805 113.761 114.554 0.021 0.000 2.904 111 T HA 0.409 4.759 4.350 -0.000 0.000 0.267 111 T C 1.453 176.200 174.700 0.078 0.000 1.059 111 T CA 0.990 63.155 62.100 0.108 0.000 1.137 111 T CB -1.412 67.555 68.868 0.164 0.000 0.879 111 T HN 2.279 nan 8.240 nan 0.000 0.467 112 G N 1.532 110.341 108.800 0.016 0.000 2.697 112 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.240 112 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.240 112 G C -0.030 174.885 174.900 0.025 0.000 1.346 112 G CA -0.127 44.958 45.100 -0.024 0.000 0.887 112 G HN 1.275 nan 8.290 nan 0.000 0.569 113 T N -1.082 113.490 114.554 0.031 0.000 2.817 113 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 113 T C 0.559 175.386 174.700 0.211 0.000 0.958 113 T CA 0.174 62.347 62.100 0.121 0.000 1.157 113 T CB 0.533 69.481 68.868 0.133 0.000 0.898 113 T HN 0.845 nan 8.240 nan 0.000 0.536 114 I N 6.228 126.952 120.570 0.257 0.000 2.460 114 I HA 0.295 4.465 4.170 -0.000 0.000 0.277 114 I C -2.225 174.102 176.117 0.349 0.000 1.057 114 I CA -2.663 58.810 61.300 0.289 0.000 1.179 114 I CB 1.380 39.580 38.000 0.332 0.000 1.329 114 I HN 0.432 nan 8.210 nan 0.000 0.478 115 P HA 0.331 nan 4.420 nan 0.000 0.279 115 P C -0.958 176.443 177.300 0.168 0.000 1.239 115 P CA 0.036 63.207 63.100 0.118 0.000 0.789 115 P CB 0.856 32.577 31.700 0.035 0.000 0.933 116 F N 0.222 120.157 119.950 -0.025 0.000 2.745 116 F HA 0.813 5.340 4.527 0.000 0.000 0.316 116 F C -1.084 174.613 175.800 -0.172 0.000 1.155 116 F CA -1.367 56.554 58.000 -0.132 0.000 0.937 116 F CB 1.534 40.531 39.000 -0.006 0.000 1.361 116 F HN 0.402 nan 8.300 nan 0.000 0.472 117 R N 1.069 121.551 120.500 -0.030 0.000 2.739 117 R HA 0.837 5.176 4.340 -0.000 0.000 0.271 117 R C -2.259 174.052 176.300 0.019 0.000 1.010 117 R CA -0.976 55.056 56.100 -0.113 0.000 0.897 117 R CB 2.297 32.514 30.300 -0.137 0.000 1.236 117 R HN 0.827 nan 8.270 nan 0.000 0.466 118 I N 1.262 121.826 120.570 -0.010 0.000 2.466 118 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 118 I C -0.673 175.509 176.117 0.107 0.000 1.026 118 I CA -0.690 60.632 61.300 0.035 0.000 1.078 118 I CB 2.360 40.283 38.000 -0.128 0.000 1.249 118 I HN 0.589 nan 8.210 nan 0.000 0.429 119 E N 4.220 124.522 120.200 0.170 0.000 2.210 119 E HA 0.647 4.997 4.350 -0.000 0.000 0.266 119 E C -0.409 176.307 176.600 0.193 0.000 0.883 119 E CA -0.666 55.845 56.400 0.184 0.000 0.761 119 E CB 2.728 32.470 29.700 0.070 0.000 1.156 119 E HN 0.743 nan 8.360 nan 0.000 0.412 120 G N 0.367 109.214 108.800 0.077 0.000 2.685 120 G HA2 0.503 4.463 3.960 -0.000 0.000 0.298 120 G HA3 0.503 4.463 3.960 -0.000 0.000 0.298 120 G C 0.275 175.099 174.900 -0.127 0.000 1.277 120 G CA -0.264 44.789 45.100 -0.078 0.000 0.986 120 G HN 0.502 nan 8.290 nan 0.000 0.487 121 A N -0.804 121.953 122.820 -0.105 0.000 1.970 121 A HA 0.632 4.952 4.320 -0.000 0.000 0.216 121 A C 1.481 178.997 177.584 -0.114 0.000 1.170 121 A CA 1.909 53.898 52.037 -0.080 0.000 0.645 121 A CB -0.441 18.533 19.000 -0.044 0.000 0.816 121 A HN 1.518 nan 8.150 nan 0.000 0.447 122 A N -0.461 122.255 122.820 -0.172 0.000 2.347 122 A HA 0.609 4.929 4.320 -0.000 0.000 0.301 122 A C -0.555 176.870 177.584 -0.266 0.000 1.163 122 A CA -0.701 51.238 52.037 -0.163 0.000 0.860 122 A CB 0.388 19.326 19.000 -0.103 0.000 1.367 122 A HN 0.351 nan 8.150 nan 0.000 0.461 123 E N -0.003 120.096 120.200 -0.168 0.000 2.384 123 E HA 0.206 4.556 4.350 -0.000 0.000 0.266 123 E C -1.338 175.169 176.600 -0.154 0.000 1.012 123 E CA 0.596 56.910 56.400 -0.144 0.000 0.901 123 E CB 0.353 30.026 29.700 -0.045 0.000 0.967 123 E HN 0.514 nan 8.360 nan 0.000 0.435 124 Y N 0.928 121.245 120.300 0.027 0.000 2.320 124 Y HA 0.085 4.635 4.550 0.000 0.000 0.324 124 Y C 0.558 176.465 175.900 0.011 0.000 1.190 124 Y CA -0.659 57.466 58.100 0.041 0.000 1.215 124 Y CB 1.047 39.527 38.460 0.035 0.000 1.221 124 Y HN 0.434 nan 8.280 nan 0.000 0.486 125 D N 2.458 122.980 120.400 0.204 0.000 2.373 125 D HA 0.120 4.760 4.640 -0.000 0.000 0.227 125 D C 0.011 176.333 176.300 0.038 0.000 1.091 125 D CA -0.136 53.918 54.000 0.091 0.000 0.840 125 D CB 1.212 42.059 40.800 0.079 0.000 1.060 125 D HN 0.633 nan 8.370 nan 0.000 0.502 126 Q N 1.316 121.043 119.800 -0.123 0.000 2.432 126 Q HA -0.033 4.307 4.340 -0.000 0.000 0.205 126 Q C 1.544 177.276 176.000 -0.447 0.000 0.945 126 Q CA 0.758 56.330 55.803 -0.385 0.000 0.924 126 Q CB 0.311 28.561 28.738 -0.814 0.000 1.016 126 Q HN 0.596 nan 8.270 nan 0.000 0.503 127 T N -1.050 113.387 114.554 -0.196 0.000 3.118 127 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 127 T C 0.996 175.752 174.700 0.093 0.000 1.139 127 T CA 0.938 63.043 62.100 0.007 0.000 1.085 127 T CB -0.007 68.903 68.868 0.071 0.000 0.934 127 T HN 0.244 nan 8.240 nan 0.000 0.518 128 D N 0.140 120.587 120.400 0.077 0.000 2.424 128 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 128 D C -0.779 175.614 176.300 0.156 0.000 1.150 128 D CA -0.503 53.566 54.000 0.114 0.000 0.831 128 D CB -0.178 40.680 40.800 0.097 0.000 0.981 128 D HN 0.183 nan 8.370 nan 0.000 0.500 129 D N 0.781 121.289 120.400 0.179 0.000 2.232 129 D HA 0.032 4.671 4.640 -0.000 0.000 0.242 129 D C 0.795 177.252 176.300 0.263 0.000 1.093 129 D CA -0.638 53.516 54.000 0.256 0.000 0.845 129 D CB 1.206 42.175 40.800 0.281 0.000 1.124 129 D HN -0.051 nan 8.370 nan 0.000 0.467 130 Y N 2.468 122.842 120.300 0.124 0.000 2.114 130 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 130 Y C 1.883 177.784 175.900 0.001 0.000 1.165 130 Y CA 1.881 60.013 58.100 0.053 0.000 1.148 130 Y CB -0.022 38.453 38.460 0.025 0.000 0.972 130 Y HN 0.282 nan 8.280 nan 0.000 0.504 131 S N -1.004 114.604 115.700 -0.153 0.000 2.522 131 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 131 S C -0.074 174.336 174.600 -0.317 0.000 0.986 131 S CA -0.039 57.883 58.200 -0.463 0.000 0.929 131 S CB -0.645 62.025 63.200 -0.883 0.000 0.769 131 S HN 0.452 nan 8.310 nan 0.000 0.529 132 Y N 3.308 123.512 120.300 -0.160 0.000 2.359 132 Y HA 0.413 4.963 4.550 -0.000 0.000 0.330 132 Y C -0.019 175.884 175.900 0.005 0.000 1.143 132 Y CA -0.570 57.571 58.100 0.069 0.000 1.318 132 Y CB 0.356 38.910 38.460 0.157 0.000 1.234 132 Y HN -0.051 nan 8.280 nan 0.000 0.522 133 N N 3.253 121.729 118.700 -0.374 0.000 2.607 133 N HA 0.058 4.798 4.740 -0.000 0.000 0.271 133 N C -0.306 174.966 175.510 -0.396 0.000 1.142 133 N CA 0.152 53.005 53.050 -0.328 0.000 0.810 133 N CB 0.937 39.328 38.487 -0.161 0.000 1.306 133 N HN 0.684 nan 8.380 nan 0.000 0.536 134 S N 1.341 116.668 115.700 -0.623 0.000 2.555 134 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 134 S C 0.911 175.414 174.600 -0.161 0.000 0.978 134 S CA 0.464 58.412 58.200 -0.420 0.000 0.934 134 S CB 0.038 63.115 63.200 -0.205 0.000 0.766 134 S HN 0.508 nan 8.310 nan 0.000 0.533 135 E N 1.052 121.185 120.200 -0.112 0.000 2.427 135 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 135 E C 0.487 177.061 176.600 -0.044 0.000 1.028 135 E CA 0.500 56.867 56.400 -0.056 0.000 0.864 135 E CB -0.196 29.485 29.700 -0.033 0.000 0.813 135 E HN 0.677 nan 8.360 nan 0.000 0.514 136 M N 0.603 120.181 119.600 -0.037 0.000 3.346 136 M HA 0.156 4.636 4.480 -0.000 0.000 0.240 136 M C 0.820 177.013 176.300 -0.179 0.000 1.190 136 M CA -0.093 55.183 55.300 -0.040 0.000 1.192 136 M CB 0.573 33.242 32.600 0.114 0.000 1.182 136 M HN -0.164 nan 8.290 nan 0.000 0.570 137 S N -0.008 115.597 115.700 -0.159 0.000 2.492 137 S HA 0.021 4.491 4.470 -0.000 0.000 0.218 137 S C 1.130 175.618 174.600 -0.187 0.000 1.016 137 S CA 0.423 58.508 58.200 -0.192 0.000 0.916 137 S CB 0.316 63.443 63.200 -0.122 0.000 0.791 137 S HN 0.518 nan 8.310 nan 0.000 0.513 138 D N 0.664 120.981 120.400 -0.138 0.000 2.338 138 D HA 0.204 4.844 4.640 -0.000 0.000 0.208 138 D C 0.239 176.474 176.300 -0.108 0.000 0.997 138 D CA 0.684 54.621 54.000 -0.104 0.000 0.880 138 D CB 0.356 41.121 40.800 -0.059 0.000 0.980 138 D HN 0.210 nan 8.370 nan 0.000 0.509 139 D N -1.510 118.815 120.400 -0.124 0.000 2.643 139 D HA 0.200 4.839 4.640 -0.000 0.000 0.283 139 D C -1.165 175.056 176.300 -0.131 0.000 1.242 139 D CA -0.642 53.315 54.000 -0.071 0.000 0.863 139 D CB 1.353 42.172 40.800 0.030 0.000 1.382 139 D HN -0.282 nan 8.370 nan 0.000 0.444 140 F N 0.394 120.333 119.950 -0.018 0.000 2.443 140 F HA 0.536 5.062 4.527 -0.000 0.000 0.353 140 F C 1.355 177.184 175.800 0.048 0.000 1.101 140 F CA 0.720 58.723 58.000 0.005 0.000 1.226 140 F CB 1.469 40.477 39.000 0.013 0.000 1.140 140 F HN 0.244 nan 8.300 nan 0.000 0.557 141 G N 1.162 110.111 108.800 0.248 0.000 2.949 141 G HA2 0.333 4.293 3.960 -0.000 0.000 0.285 141 G HA3 0.333 4.293 3.960 -0.000 0.000 0.285 141 G C -1.947 173.097 174.900 0.238 0.000 1.395 141 G CA -0.668 44.555 45.100 0.205 0.000 0.901 141 G HN 0.393 nan 8.290 nan 0.000 0.519 142 D N 0.136 120.649 120.400 0.187 0.000 2.441 142 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 142 D C -0.322 176.097 176.300 0.198 0.000 1.156 142 D CA -0.396 53.733 54.000 0.216 0.000 0.896 142 D CB 0.451 41.355 40.800 0.172 0.000 1.028 142 D HN 0.251 nan 8.370 nan 0.000 0.509 143 N N 2.313 121.152 118.700 0.231 0.000 2.589 143 N HA 0.051 4.791 4.740 -0.000 0.000 0.232 143 N C 0.520 176.079 175.510 0.082 0.000 1.015 143 N CA -0.358 52.720 53.050 0.047 0.000 0.931 143 N CB 0.792 39.148 38.487 -0.219 0.000 1.150 143 N HN 0.237 nan 8.380 nan 0.000 0.512 144 T N 0.016 114.547 114.554 -0.039 0.000 3.160 144 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 144 T C 0.842 175.428 174.700 -0.191 0.000 1.147 144 T CA 0.594 62.579 62.100 -0.191 0.000 1.064 144 T CB -0.145 68.579 68.868 -0.240 0.000 0.949 144 T HN 0.397 nan 8.240 nan 0.000 0.526 145 K N 0.458 120.707 120.400 -0.252 0.000 2.404 145 K HA 0.352 4.672 4.320 -0.000 0.000 0.194 145 K C 0.140 176.641 176.600 -0.166 0.000 1.023 145 K CA 0.046 56.029 56.287 -0.507 0.000 1.094 145 K CB 0.279 32.198 32.500 -0.969 0.000 0.841 145 K HN 0.459 nan 8.250 nan 0.000 0.523 146 I N 1.786 122.383 120.570 0.045 0.000 2.412 146 I HA 0.090 4.260 4.170 -0.000 0.000 0.296 146 I C 0.296 176.631 176.117 0.364 0.000 0.987 146 I CA -0.663 60.806 61.300 0.282 0.000 1.180 146 I CB 1.899 40.068 38.000 0.282 0.000 1.340 146 I HN 0.006 nan 8.210 nan 0.000 0.455 147 T N 2.537 117.367 114.554 0.459 0.000 2.918 147 T HA 0.883 5.233 4.350 -0.000 0.000 0.286 147 T C -0.512 174.284 174.700 0.160 0.000 1.026 147 T CA -0.777 61.485 62.100 0.269 0.000 1.031 147 T CB 2.176 71.201 68.868 0.262 0.000 1.046 147 T HN 0.695 nan 8.240 nan 0.000 0.479 148 A N 1.349 124.129 122.820 -0.067 0.000 2.515 148 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 148 A C -1.922 175.443 177.584 -0.365 0.000 1.094 148 A CA -1.045 50.964 52.037 -0.047 0.000 0.718 148 A CB 1.246 20.326 19.000 0.134 0.000 1.307 148 A HN 0.839 nan 8.150 nan 0.000 0.408 149 Y N -0.570 119.810 120.300 0.134 0.000 2.534 149 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 149 Y C -0.338 175.610 175.900 0.081 0.000 1.031 149 Y CA -0.571 57.587 58.100 0.097 0.000 1.022 149 Y CB 2.105 40.608 38.460 0.072 0.000 1.292 149 Y HN 0.530 nan 8.280 nan 0.000 0.459 150 I N 2.761 123.450 120.570 0.200 0.000 2.389 150 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 150 I C -0.493 175.698 176.117 0.123 0.000 0.999 150 I CA -1.166 60.214 61.300 0.134 0.000 1.129 150 I CB 1.525 39.574 38.000 0.082 0.000 1.288 150 I HN 0.624 nan 8.210 nan 0.000 0.444 151 K N 5.327 125.786 120.400 0.099 0.000 3.278 151 K HA -0.225 4.095 4.320 -0.000 0.000 0.270 151 K C -0.372 176.271 176.600 0.073 0.000 0.955 151 K CA 0.690 57.018 56.287 0.068 0.000 0.723 151 K CB -1.140 31.390 32.500 0.049 0.000 1.382 151 K HN 0.817 nan 8.250 nan 0.000 0.461 152 D N -2.001 118.453 120.400 0.090 0.000 3.059 152 D HA -0.174 4.466 4.640 -0.000 0.000 0.213 152 D C -0.310 176.094 176.300 0.172 0.000 1.144 152 D CA 1.410 55.448 54.000 0.063 0.000 0.975 152 D CB -0.267 40.527 40.800 -0.011 0.000 1.125 152 D HN 0.346 nan 8.370 nan 0.000 0.412 153 K N 0.696 121.221 120.400 0.209 0.000 2.156 153 K HA 0.443 4.763 4.320 -0.000 0.000 0.271 153 K C 0.272 177.022 176.600 0.250 0.000 0.995 153 K CA -1.017 55.392 56.287 0.204 0.000 0.890 153 K CB 1.793 34.358 32.500 0.109 0.000 1.073 153 K HN 0.072 nan 8.250 nan 0.000 0.454 154 L N 3.127 124.471 121.223 0.203 0.000 2.462 154 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 154 L C 0.660 177.493 176.870 -0.062 0.000 1.166 154 L CA 1.058 55.862 54.840 -0.060 0.000 0.880 154 L CB 0.361 42.389 42.059 -0.052 0.000 1.142 154 L HN 0.455 nan 8.230 nan 0.000 0.473 155 K N 4.594 124.931 120.400 -0.104 0.000 2.491 155 K HA 0.160 4.480 4.320 -0.000 0.000 0.211 155 K C -1.096 175.532 176.600 0.046 0.000 1.210 155 K CA 0.123 56.407 56.287 -0.005 0.000 1.003 155 K CB 0.745 33.269 32.500 0.039 0.000 1.009 155 K HN 0.622 nan 8.250 nan 0.000 0.577 156 Y N 0.356 120.575 120.300 -0.134 0.000 2.479 156 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 156 Y C -0.172 175.674 175.900 -0.090 0.000 1.055 156 Y CA 0.022 58.075 58.100 -0.078 0.000 1.023 156 Y CB 1.675 40.111 38.460 -0.039 0.000 1.287 156 Y HN 0.337 nan 8.280 nan 0.000 0.447 157 G N 1.801 110.017 108.800 -0.973 0.000 2.746 157 G HA2 0.050 4.010 3.960 -0.000 0.000 0.685 157 G HA3 0.050 4.010 3.960 -0.000 0.000 0.685 157 G C -2.261 172.470 174.900 -0.281 0.000 1.350 157 G CA -0.576 44.146 45.100 -0.630 0.000 0.837 157 G HN 1.060 nan 8.290 nan 0.000 0.564 158 V N 1.469 121.285 119.914 -0.164 0.000 2.540 158 V HA 0.468 4.588 4.120 -0.000 0.000 0.302 158 V C 0.611 176.660 176.094 -0.075 0.000 1.035 158 V CA -0.678 61.560 62.300 -0.103 0.000 0.873 158 V CB 1.640 33.413 31.823 -0.084 0.000 0.992 158 V HN 0.860 nan 8.190 nan 0.000 0.428 159 E N 2.818 122.904 120.200 -0.190 0.000 2.392 159 E HA 0.522 4.872 4.350 -0.000 0.000 0.256 159 E C 0.858 177.077 176.600 -0.635 0.000 1.145 159 E CA 0.518 56.621 56.400 -0.495 0.000 0.929 159 E CB 0.876 30.319 29.700 -0.428 0.000 0.998 159 E HN 1.000 nan 8.360 nan 0.000 0.442 160 A N 1.298 123.448 122.820 -1.116 0.000 4.853 160 A HA -0.086 4.233 4.320 -0.000 0.000 0.299 160 A C 0.712 177.784 177.584 -0.853 0.000 2.071 160 A CA 1.461 52.644 52.037 -1.423 0.000 0.716 160 A CB -2.006 15.395 19.000 -2.665 0.000 1.237 160 A HN 2.125 nan 8.150 nan 0.000 0.351 161 A N 0.000 122.364 122.820 -0.760 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 51.857 52.037 -0.300 0.000 0.836 161 A CB 0.000 18.856 19.000 -0.240 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486