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 3ome_1_E DATA FIRST_RESID 0 DATA SEQUENCE MVYIDYGVAD SIATITLNRP EAANAQNPEL LDELDAAWTR AAEDNEVKVI DATA SEQUENCE ILRANGKHFS AGHDLXXXXX XPEKISLEFI IQHEARRYLD YTLRWRNVPK DATA SEQUENCE PSIAAVQGRC ISGGLLLCWP CDLILASDDA LFSDPVALMG IGGVEYHGHT DATA SEQUENCE WELGPRKAKE ILFTGRALTA EEAERTGMVN RVVARDELDA QTRELAEQIA DATA SEQUENCE TMPPFALRQA KRAVNQTLDV QGFYAAIQSV FDIHQTGHGN ALSVSGWPVL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.246 176.300 -0.090 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.013 0.000 1.302 1 V N 0.986 120.791 119.914 -0.181 0.000 2.500 1 V HA -0.084 4.035 4.120 -0.000 0.000 0.243 1 V C 0.901 176.767 176.094 -0.380 0.000 1.039 1 V CA 1.645 63.714 62.300 -0.386 0.000 1.053 1 V CB -0.194 31.205 31.823 -0.707 0.000 0.695 1 V HN 0.845 nan 8.190 nan 0.000 0.463 2 Y N -1.322 118.985 120.300 0.012 0.000 2.430 2 Y HA 0.451 5.001 4.550 -0.000 0.000 0.248 2 Y C 0.663 176.559 175.900 -0.005 0.000 1.108 2 Y CA -0.698 57.407 58.100 0.007 0.000 1.264 2 Y CB 0.684 39.154 38.460 0.018 0.000 1.172 2 Y HN 0.023 nan 8.280 nan 0.000 0.520 3 I N 1.107 121.753 120.570 0.126 0.000 2.406 3 I HA 0.227 4.396 4.170 -0.000 0.000 0.290 3 I C -0.610 175.532 176.117 0.042 0.000 0.999 3 I CA -0.974 60.366 61.300 0.067 0.000 1.124 3 I CB 1.342 39.375 38.000 0.056 0.000 1.289 3 I HN -0.026 nan 8.210 nan 0.000 0.441 4 D N 5.082 125.497 120.400 0.026 0.000 2.225 4 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 4 D C -1.190 175.144 176.300 0.057 0.000 1.052 4 D CA 0.093 54.110 54.000 0.028 0.000 0.909 4 D CB 2.278 43.076 40.800 -0.003 0.000 1.186 4 D HN 0.398 nan 8.370 nan 0.000 0.431 5 Y N 0.227 120.485 120.300 -0.070 0.000 2.386 5 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 5 Y C -0.564 175.293 175.900 -0.070 0.000 1.002 5 Y CA -0.486 57.562 58.100 -0.087 0.000 1.068 5 Y CB 1.780 40.189 38.460 -0.084 0.000 1.203 5 Y HN 0.389 nan 8.280 nan 0.000 0.443 6 G N 3.457 111.908 108.800 -0.582 0.000 2.659 6 G HA2 0.603 4.562 3.960 -0.000 0.000 0.296 6 G HA3 0.603 4.562 3.960 -0.000 0.000 0.296 6 G C -2.329 172.260 174.900 -0.518 0.000 1.369 6 G CA -0.836 44.019 45.100 -0.409 0.000 0.937 6 G HN 0.555 nan 8.290 nan 0.000 0.485 7 V N 0.258 119.992 119.914 -0.301 0.000 2.540 7 V HA 0.872 4.992 4.120 -0.000 0.000 0.302 7 V C 0.053 176.073 176.094 -0.123 0.000 1.035 7 V CA -0.448 61.721 62.300 -0.217 0.000 0.873 7 V CB 1.345 33.090 31.823 -0.129 0.000 0.992 7 V HN 1.446 nan 8.190 nan 0.000 0.428 8 A N 2.809 125.564 122.820 -0.107 0.000 2.488 8 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 8 A C -0.468 177.081 177.584 -0.059 0.000 1.045 8 A CA -0.495 51.500 52.037 -0.071 0.000 0.703 8 A CB 1.062 20.020 19.000 -0.071 0.000 1.271 8 A HN 0.859 nan 8.150 nan 0.000 0.400 9 D N 1.888 122.263 120.400 -0.041 0.000 2.689 9 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 9 D C 0.697 176.978 176.300 -0.031 0.000 1.148 9 D CA 1.822 55.803 54.000 -0.031 0.000 0.656 9 D CB -1.434 39.348 40.800 -0.030 0.000 1.050 9 D HN 1.253 nan 8.370 nan 0.000 0.426 10 S N -2.414 113.268 115.700 -0.030 0.000 3.084 10 S HA -0.258 4.212 4.470 -0.000 0.000 0.277 10 S C 0.524 175.101 174.600 -0.038 0.000 1.295 10 S CA 1.004 59.189 58.200 -0.024 0.000 1.170 10 S CB -1.090 62.103 63.200 -0.012 0.000 1.412 10 S HN 0.627 nan 8.310 nan 0.000 0.669 11 I N 1.329 121.862 120.570 -0.062 0.000 2.406 11 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 11 I C 0.217 176.249 176.117 -0.142 0.000 0.999 11 I CA -0.513 60.735 61.300 -0.086 0.000 1.124 11 I CB 1.726 39.678 38.000 -0.080 0.000 1.289 11 I HN 0.248 nan 8.210 nan 0.000 0.441 12 A N 4.543 127.260 122.820 -0.172 0.000 2.289 12 A HA 0.700 5.020 4.320 -0.000 0.000 0.298 12 A C -0.166 177.220 177.584 -0.329 0.000 1.208 12 A CA -0.268 51.582 52.037 -0.312 0.000 0.845 12 A CB 0.408 19.255 19.000 -0.256 0.000 1.125 12 A HN 0.653 nan 8.150 nan 0.000 0.517 13 T N 3.398 117.713 114.554 -0.398 0.000 2.779 13 T HA 0.519 4.869 4.350 -0.000 0.000 0.280 13 T C -0.272 174.237 174.700 -0.317 0.000 0.987 13 T CA 0.068 61.991 62.100 -0.295 0.000 0.966 13 T CB 0.481 69.225 68.868 -0.207 0.000 0.933 13 T HN 0.452 nan 8.240 nan 0.000 0.442 14 I N 3.083 123.494 120.570 -0.264 0.000 2.339 14 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 14 I C 0.141 176.171 176.117 -0.145 0.000 0.994 14 I CA -0.484 60.690 61.300 -0.210 0.000 1.191 14 I CB 1.509 39.290 38.000 -0.365 0.000 1.343 14 I HN 0.489 nan 8.210 nan 0.000 0.458 15 T N 7.137 121.637 114.554 -0.090 0.000 2.812 15 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 15 T C -0.072 174.595 174.700 -0.055 0.000 0.990 15 T CA -0.546 61.515 62.100 -0.065 0.000 0.960 15 T CB 1.115 69.954 68.868 -0.048 0.000 0.948 15 T HN 0.282 nan 8.240 nan 0.000 0.438 16 L N 3.959 125.131 121.223 -0.085 0.000 2.433 16 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 16 L C 0.735 177.580 176.870 -0.042 0.000 1.128 16 L CA -0.310 54.476 54.840 -0.090 0.000 0.875 16 L CB -0.032 41.898 42.059 -0.215 0.000 1.171 16 L HN 0.556 nan 8.230 nan 0.000 0.463 17 N N 3.344 122.055 118.700 0.019 0.000 2.660 17 N HA 0.140 4.880 4.740 -0.000 0.000 0.316 17 N C -0.206 175.364 175.510 0.100 0.000 1.774 17 N CA -0.177 52.898 53.050 0.042 0.000 0.946 17 N CB 0.322 38.831 38.487 0.037 0.000 1.322 17 N HN 0.450 nan 8.380 nan 0.000 0.492 18 R N 1.033 121.579 120.500 0.077 0.000 2.881 18 R HA 0.292 4.631 4.340 -0.000 0.000 0.331 18 R C -1.831 174.495 176.300 0.044 0.000 1.207 18 R CA -1.395 54.766 56.100 0.102 0.000 1.265 18 R CB 0.616 30.956 30.300 0.066 0.000 1.351 18 R HN 0.184 nan 8.270 nan 0.000 0.613 19 P HA -0.183 nan 4.420 nan 0.000 0.222 19 P C 0.826 178.150 177.300 0.040 0.000 1.147 19 P CA 1.040 64.158 63.100 0.029 0.000 0.790 19 P CB 0.257 31.967 31.700 0.017 0.000 0.780 20 E N 0.928 121.157 120.200 0.047 0.000 2.265 20 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 20 E C 1.183 177.810 176.600 0.045 0.000 0.996 20 E CA 1.312 57.740 56.400 0.047 0.000 0.832 20 E CB -0.777 28.955 29.700 0.054 0.000 0.756 20 E HN 0.210 nan 8.360 nan 0.000 0.491 21 A N 0.425 123.268 122.820 0.038 0.000 2.637 21 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 21 A C 1.013 178.605 177.584 0.014 0.000 1.216 21 A CA 0.246 52.296 52.037 0.023 0.000 0.956 21 A CB 0.061 19.065 19.000 0.008 0.000 1.174 21 A HN 0.511 nan 8.150 nan 0.000 0.525 22 A N 0.545 123.386 122.820 0.036 0.000 2.783 22 A HA -0.229 4.091 4.320 -0.000 0.000 0.292 22 A C 0.678 178.264 177.584 0.003 0.000 1.495 22 A CA 0.845 52.913 52.037 0.053 0.000 0.787 22 A CB -2.438 16.587 19.000 0.042 0.000 1.017 22 A HN 1.312 nan 8.150 nan 0.000 0.516 23 N N -3.729 114.957 118.700 -0.023 0.000 2.721 23 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 23 N C 0.252 175.715 175.510 -0.079 0.000 1.072 23 N CA 1.497 54.502 53.050 -0.075 0.000 0.710 23 N CB -1.912 36.492 38.487 -0.138 0.000 0.993 23 N HN 1.996 nan 8.380 nan 0.000 0.547 24 A N 0.281 123.069 122.820 -0.053 0.000 2.483 24 A HA 0.217 4.537 4.320 -0.000 0.000 0.238 24 A C 0.620 178.175 177.584 -0.048 0.000 1.070 24 A CA 0.168 52.186 52.037 -0.032 0.000 0.770 24 A CB 0.347 19.340 19.000 -0.012 0.000 1.008 24 A HN 0.290 nan 8.150 nan 0.000 0.497 25 Q N 1.772 121.589 119.800 0.028 0.000 2.398 25 Q HA 0.264 4.604 4.340 -0.000 0.000 0.251 25 Q C -0.423 175.621 176.000 0.072 0.000 0.999 25 Q CA -0.750 55.089 55.803 0.060 0.000 0.874 25 Q CB 0.943 29.807 28.738 0.209 0.000 1.215 25 Q HN 0.849 nan 8.270 nan 0.000 0.470 26 N N 1.868 120.550 118.700 -0.029 0.000 2.447 26 N HA 0.321 5.060 4.740 -0.000 0.000 0.271 26 N C -2.283 173.258 175.510 0.052 0.000 1.226 26 N CA -2.218 50.837 53.050 0.009 0.000 0.980 26 N CB 0.053 38.518 38.487 -0.037 0.000 1.206 26 N HN 0.007 nan 8.380 nan 0.000 0.558 27 P HA -0.059 nan 4.420 nan 0.000 0.218 27 P C 0.507 177.882 177.300 0.125 0.000 1.149 27 P CA 1.404 64.550 63.100 0.077 0.000 0.817 27 P CB 0.229 31.961 31.700 0.053 0.000 0.785 28 E N -0.502 119.775 120.200 0.130 0.000 2.072 28 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 28 E C 1.975 178.719 176.600 0.239 0.000 0.985 28 E CA 0.670 57.192 56.400 0.203 0.000 0.801 28 E CB -1.246 28.632 29.700 0.296 0.000 0.750 28 E HN 0.193 nan 8.360 nan 0.000 0.452 29 L N 0.126 121.426 121.223 0.128 0.000 2.056 29 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 29 L C 1.946 178.921 176.870 0.175 0.000 1.078 29 L CA 1.121 56.029 54.840 0.113 0.000 0.749 29 L CB -0.038 41.930 42.059 -0.152 0.000 0.901 29 L HN 0.158 nan 8.230 nan 0.000 0.433 30 L N -0.493 120.860 121.223 0.218 0.000 2.093 30 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 30 L C 2.163 179.273 176.870 0.400 0.000 1.085 30 L CA 1.045 56.106 54.840 0.369 0.000 0.755 30 L CB -0.696 41.614 42.059 0.419 0.000 0.904 30 L HN 0.289 nan 8.230 nan 0.000 0.435 31 D N 0.017 120.610 120.400 0.321 0.000 2.117 31 D HA -0.161 4.478 4.640 -0.000 0.000 0.198 31 D C 2.118 178.496 176.300 0.130 0.000 0.982 31 D CA 1.049 55.194 54.000 0.241 0.000 0.828 31 D CB -0.010 40.911 40.800 0.203 0.000 0.967 31 D HN 0.366 nan 8.370 nan 0.000 0.464 32 E N 0.003 120.287 120.200 0.141 0.000 2.072 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 32 E C 2.027 178.666 176.600 0.065 0.000 0.985 32 E CA 0.285 56.740 56.400 0.093 0.000 0.801 32 E CB -0.047 29.727 29.700 0.124 0.000 0.750 32 E HN 0.101 nan 8.360 nan 0.000 0.452 33 L N 1.692 122.974 121.223 0.098 0.000 2.017 33 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 33 L C 1.878 178.787 176.870 0.066 0.000 1.073 33 L CA 2.054 56.920 54.840 0.042 0.000 0.745 33 L CB -0.465 41.616 42.059 0.038 0.000 0.894 33 L HN -0.002 nan 8.230 nan 0.000 0.432 34 D N -0.701 119.782 120.400 0.138 0.000 2.123 34 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 34 D C 2.118 178.459 176.300 0.067 0.000 0.992 34 D CA 1.433 55.511 54.000 0.130 0.000 0.833 34 D CB -0.024 40.518 40.800 -0.431 0.000 0.954 34 D HN 0.466 nan 8.370 nan 0.000 0.455 35 A N 0.318 123.139 122.820 0.002 0.000 1.933 35 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 35 A C 2.356 179.896 177.584 -0.073 0.000 1.175 35 A CA 2.094 54.114 52.037 -0.030 0.000 0.628 35 A CB -0.999 17.977 19.000 -0.041 0.000 0.814 35 A HN 0.316 nan 8.150 nan 0.000 0.444 36 A N -1.355 121.413 122.820 -0.086 0.000 1.902 36 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 36 A C 1.969 179.501 177.584 -0.087 0.000 1.181 36 A CA 1.385 53.320 52.037 -0.171 0.000 0.623 36 A CB -0.917 18.027 19.000 -0.094 0.000 0.818 36 A HN 0.730 nan 8.150 nan 0.000 0.443 37 W N 0.264 121.472 121.300 -0.153 0.000 2.338 37 W HA -0.123 4.537 4.660 -0.000 0.000 0.304 37 W C 2.678 179.184 176.519 -0.023 0.000 1.212 37 W CA 1.992 59.266 57.345 -0.119 0.000 1.264 37 W CB -0.662 28.645 29.460 -0.254 0.000 1.142 37 W HN 0.249 nan 8.180 nan 0.000 0.512 38 T N -0.390 114.289 114.554 0.207 0.000 2.746 38 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 38 T C 1.808 176.533 174.700 0.042 0.000 1.039 38 T CA 1.394 63.564 62.100 0.116 0.000 1.142 38 T CB -0.284 68.622 68.868 0.063 0.000 0.866 38 T HN 0.104 nan 8.240 nan 0.000 0.444 39 R N 0.609 121.074 120.500 -0.057 0.000 2.083 39 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 39 R C 2.655 178.959 176.300 0.007 0.000 1.137 39 R CA 1.461 57.481 56.100 -0.133 0.000 0.951 39 R CB -0.429 29.582 30.300 -0.483 0.000 0.851 39 R HN 0.384 nan 8.270 nan 0.000 0.434 40 A N 0.522 123.401 122.820 0.098 0.000 1.902 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 40 A C 2.290 179.944 177.584 0.117 0.000 1.181 40 A CA 1.663 53.797 52.037 0.162 0.000 0.623 40 A CB -0.638 18.426 19.000 0.107 0.000 0.818 40 A HN 0.507 nan 8.150 nan 0.000 0.443 41 A N -0.431 122.471 122.820 0.136 0.000 1.972 41 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 41 A C 1.868 179.508 177.584 0.095 0.000 1.169 41 A CA 1.629 53.748 52.037 0.137 0.000 0.635 41 A CB -0.364 18.738 19.000 0.171 0.000 0.810 41 A HN 0.635 nan 8.150 nan 0.000 0.446 42 E N -0.650 119.595 120.200 0.074 0.000 2.447 42 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 42 E C -0.349 176.279 176.600 0.047 0.000 1.028 42 E CA -0.128 56.304 56.400 0.053 0.000 0.876 42 E CB 0.201 29.922 29.700 0.035 0.000 0.885 42 E HN 0.434 nan 8.360 nan 0.000 0.500 43 D N 0.815 121.250 120.400 0.058 0.000 2.339 43 D HA 0.030 4.670 4.640 -0.000 0.000 0.241 43 D C 0.601 176.932 176.300 0.051 0.000 1.183 43 D CA -0.104 53.929 54.000 0.056 0.000 0.859 43 D CB 0.575 41.424 40.800 0.082 0.000 1.067 43 D HN -0.145 nan 8.370 nan 0.000 0.484 44 N N 2.853 121.577 118.700 0.040 0.000 2.364 44 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 44 N C 0.879 176.408 175.510 0.032 0.000 1.022 44 N CA 0.664 53.736 53.050 0.037 0.000 0.883 44 N CB 0.255 38.759 38.487 0.029 0.000 0.965 44 N HN 0.583 nan 8.380 nan 0.000 0.438 45 E N 0.154 120.372 120.200 0.029 0.000 2.435 45 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 45 E C 0.093 176.703 176.600 0.017 0.000 1.029 45 E CA 0.037 56.449 56.400 0.020 0.000 0.865 45 E CB 0.362 30.072 29.700 0.016 0.000 0.833 45 E HN 0.047 nan 8.360 nan 0.000 0.510 46 V N 2.128 122.057 119.914 0.026 0.000 2.432 46 V HA 0.078 4.197 4.120 -0.000 0.000 0.271 46 V C 1.165 177.272 176.094 0.021 0.000 1.046 46 V CA 0.153 62.462 62.300 0.015 0.000 0.945 46 V CB 1.446 33.285 31.823 0.027 0.000 0.992 46 V HN 0.022 nan 8.190 nan 0.000 0.471 47 K N 3.170 123.576 120.400 0.009 0.000 2.350 47 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 47 K C -0.223 176.386 176.600 0.014 0.000 1.084 47 K CA 0.422 56.719 56.287 0.018 0.000 0.967 47 K CB 1.033 33.541 32.500 0.014 0.000 0.950 47 K HN 0.483 nan 8.250 nan 0.000 0.512 48 V N 1.866 121.776 119.914 -0.006 0.000 2.789 48 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 48 V C -0.830 175.234 176.094 -0.049 0.000 1.073 48 V CA -0.913 61.379 62.300 -0.013 0.000 0.921 48 V CB 2.310 34.124 31.823 -0.015 0.000 1.009 48 V HN 0.052 nan 8.190 nan 0.000 0.426 49 I N 4.298 124.832 120.570 -0.061 0.000 2.404 49 I HA 0.522 4.691 4.170 -0.000 0.000 0.293 49 I C -0.700 175.327 176.117 -0.149 0.000 0.992 49 I CA -0.410 60.797 61.300 -0.156 0.000 1.149 49 I CB 1.800 39.653 38.000 -0.246 0.000 1.315 49 I HN 0.396 nan 8.210 nan 0.000 0.446 50 I N 6.471 126.932 120.570 -0.180 0.000 2.404 50 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 50 I C -0.837 175.174 176.117 -0.177 0.000 0.992 50 I CA -0.764 60.457 61.300 -0.131 0.000 1.149 50 I CB 1.992 39.934 38.000 -0.097 0.000 1.315 50 I HN 0.337 nan 8.210 nan 0.000 0.446 51 L N 8.387 129.554 121.223 -0.094 0.000 2.313 51 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 51 L C -0.290 176.643 176.870 0.105 0.000 1.013 51 L CA 0.079 54.891 54.840 -0.048 0.000 0.816 51 L CB 0.744 42.825 42.059 0.037 0.000 1.236 51 L HN 0.739 nan 8.230 nan 0.000 0.419 52 R N 4.170 124.721 120.500 0.086 0.000 2.870 52 R HA 1.032 5.372 4.340 -0.000 0.000 0.262 52 R C -1.749 174.594 176.300 0.071 0.000 1.112 52 R CA -0.869 55.324 56.100 0.155 0.000 0.976 52 R CB 1.344 31.680 30.300 0.060 0.000 1.261 52 R HN 0.652 nan 8.270 nan 0.000 0.453 53 A N 0.875 123.740 122.820 0.075 0.000 2.488 53 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 53 A C -1.541 176.043 177.584 -0.000 0.000 1.044 53 A CA -1.018 51.001 52.037 -0.030 0.000 0.693 53 A CB 1.686 20.599 19.000 -0.145 0.000 1.272 53 A HN 0.653 nan 8.150 nan 0.000 0.402 54 N N 0.582 119.270 118.700 -0.021 0.000 2.513 54 N HA 0.642 5.382 4.740 -0.000 0.000 0.274 54 N C 0.693 176.194 175.510 -0.016 0.000 1.189 54 N CA 1.358 54.400 53.050 -0.013 0.000 0.975 54 N CB 1.394 39.874 38.487 -0.011 0.000 1.157 54 N HN 1.720 nan 8.380 nan 0.000 0.465 55 G N -0.655 108.131 108.800 -0.023 0.000 2.627 55 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 55 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 55 G C 0.625 175.474 174.900 -0.085 0.000 1.331 55 G CA 0.374 45.449 45.100 -0.041 0.000 0.891 55 G HN 0.703 nan 8.290 nan 0.000 0.539 56 K N -0.846 119.451 120.400 -0.172 0.000 2.305 56 K HA 0.276 4.596 4.320 -0.000 0.000 0.199 56 K C 1.043 177.352 176.600 -0.485 0.000 1.047 56 K CA 2.003 58.072 56.287 -0.362 0.000 0.976 56 K CB -0.165 32.027 32.500 -0.513 0.000 0.765 56 K HN 0.942 nan 8.250 nan 0.000 0.474 57 H N -1.870 117.203 119.070 0.006 0.000 2.589 57 H HA 0.329 4.885 4.556 -0.000 0.000 0.351 57 H C 0.194 175.545 175.328 0.038 0.000 1.074 57 H CA -1.461 54.596 56.048 0.014 0.000 1.203 57 H CB 1.536 31.294 29.762 -0.006 0.000 1.558 57 H HN 0.110 nan 8.280 nan 0.000 0.522 58 F N 2.389 122.363 119.950 0.040 0.000 2.051 58 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 58 F C 0.574 176.380 175.800 0.010 0.000 1.122 58 F CA 1.351 59.351 58.000 0.001 0.000 1.201 58 F CB 0.500 39.477 39.000 -0.038 0.000 0.978 58 F HN 0.409 nan 8.300 nan 0.000 0.472 59 S N -1.608 114.112 115.700 0.033 0.000 2.590 59 S HA 0.539 5.009 4.470 -0.000 0.000 0.286 59 S C 0.102 174.689 174.600 -0.021 0.000 1.147 59 S CA -0.385 57.768 58.200 -0.078 0.000 0.963 59 S CB 0.927 64.024 63.200 -0.171 0.000 1.124 59 S HN 0.504 nan 8.310 nan 0.000 0.458 60 A N 2.951 125.743 122.820 -0.046 0.000 2.248 60 A HA 0.546 4.866 4.320 -0.000 0.000 0.210 60 A C 1.514 179.061 177.584 -0.063 0.000 1.174 60 A CA 1.324 53.322 52.037 -0.065 0.000 0.750 60 A CB -1.300 17.661 19.000 -0.065 0.000 0.780 60 A HN 2.259 nan 8.150 nan 0.000 0.478 61 G N -1.578 107.180 108.800 -0.070 0.000 2.472 61 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.205 61 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.205 61 G C -0.465 174.413 174.900 -0.037 0.000 1.270 61 G CA -0.266 44.755 45.100 -0.132 0.000 0.974 61 G HN 0.695 nan 8.290 nan 0.000 0.542 62 H N 0.753 119.807 119.070 -0.027 0.000 2.764 62 H HA 0.360 4.916 4.556 -0.000 0.000 0.341 62 H C -0.223 175.128 175.328 0.038 0.000 1.072 62 H CA -0.016 56.037 56.048 0.007 0.000 1.444 62 H CB 1.066 30.811 29.762 -0.029 0.000 1.458 62 H HN 0.435 nan 8.280 nan 0.000 0.572 63 D N 3.796 124.304 120.400 0.180 0.000 2.359 63 D HA 0.107 4.747 4.640 -0.000 0.000 0.250 63 D C 0.093 176.472 176.300 0.133 0.000 1.264 63 D CA -0.089 53.977 54.000 0.110 0.000 0.911 63 D CB -0.360 40.474 40.800 0.058 0.000 1.056 63 D HN 0.403 nan 8.370 nan 0.000 0.499 72 E N 2.036 122.186 120.200 -0.083 0.000 2.013 72 E HA 0.020 4.370 4.350 -0.000 0.000 0.202 72 E C 1.176 177.758 176.600 -0.030 0.000 1.018 72 E CA 2.113 58.496 56.400 -0.028 0.000 0.834 72 E CB -0.542 29.146 29.700 -0.019 0.000 0.770 72 E HN 0.838 nan 8.360 nan 0.000 0.459 73 K N 0.027 120.388 120.400 -0.063 0.000 2.266 73 K HA 0.712 5.032 4.320 -0.000 0.000 0.274 73 K C 0.099 176.616 176.600 -0.138 0.000 1.090 73 K CA 0.208 56.457 56.287 -0.063 0.000 0.925 73 K CB -0.763 31.712 32.500 -0.041 0.000 1.225 73 K HN 1.196 nan 8.250 nan 0.000 0.458 74 I N 1.963 122.430 120.570 -0.173 0.000 2.533 74 I HA 0.493 4.663 4.170 -0.000 0.000 0.284 74 I C 0.930 176.964 176.117 -0.138 0.000 1.109 74 I CA -0.092 61.049 61.300 -0.266 0.000 1.412 74 I CB -0.205 37.597 38.000 -0.328 0.000 1.396 74 I HN 0.895 nan 8.210 nan 0.000 0.543 75 S N 4.441 120.087 115.700 -0.090 0.000 2.616 75 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 75 S C 0.912 175.537 174.600 0.041 0.000 1.234 75 S CA -0.083 58.116 58.200 -0.002 0.000 1.028 75 S CB 1.499 64.718 63.200 0.031 0.000 0.988 75 S HN 1.349 nan 8.310 nan 0.000 0.522 76 L N 1.570 122.812 121.223 0.032 0.000 2.131 76 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 76 L C 2.495 179.404 176.870 0.064 0.000 1.092 76 L CA 2.079 56.942 54.840 0.037 0.000 0.759 76 L CB -1.101 40.979 42.059 0.034 0.000 0.903 76 L HN 1.049 nan 8.230 nan 0.000 0.435 77 E N -0.905 119.340 120.200 0.076 0.000 2.065 77 E HA -0.355 3.995 4.350 -0.000 0.000 0.201 77 E C 2.192 178.866 176.600 0.122 0.000 1.016 77 E CA 2.077 58.530 56.400 0.088 0.000 0.818 77 E CB -0.476 29.273 29.700 0.083 0.000 0.749 77 E HN 0.543 nan 8.360 nan 0.000 0.453 78 F N 0.961 120.911 119.950 -0.001 0.000 2.126 78 F HA -0.180 4.346 4.527 -0.000 0.000 0.299 78 F C 2.014 177.823 175.800 0.016 0.000 1.096 78 F CA 1.621 59.631 58.000 0.016 0.000 1.255 78 F CB -0.115 38.849 39.000 -0.059 0.000 0.997 78 F HN 0.028 nan 8.300 nan 0.000 0.479 79 I N 0.162 120.804 120.570 0.119 0.000 2.142 79 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 79 I C 2.386 178.484 176.117 -0.033 0.000 1.078 79 I CA 1.604 62.875 61.300 -0.048 0.000 1.343 79 I CB -0.543 37.369 38.000 -0.147 0.000 1.046 79 I HN 0.145 nan 8.210 nan 0.000 0.405 80 I N 0.375 120.965 120.570 0.032 0.000 2.151 80 I HA -0.369 3.800 4.170 -0.000 0.000 0.243 80 I C 2.658 178.819 176.117 0.073 0.000 1.080 80 I CA 1.637 63.002 61.300 0.108 0.000 1.339 80 I CB -0.386 37.688 38.000 0.124 0.000 1.039 80 I HN 0.317 nan 8.210 nan 0.000 0.409 81 Q N -0.454 119.333 119.800 -0.022 0.000 2.096 81 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 81 Q C 2.178 178.013 176.000 -0.274 0.000 0.982 81 Q CA 1.843 57.562 55.803 -0.140 0.000 0.850 81 Q CB -0.190 28.437 28.738 -0.185 0.000 0.901 81 Q HN 0.604 nan 8.270 nan 0.000 0.422 82 H N 0.066 118.908 119.070 -0.380 0.000 2.363 82 H HA -0.012 4.543 4.556 -0.000 0.000 0.301 82 H C 1.743 176.803 175.328 -0.446 0.000 1.074 82 H CA 1.171 56.952 56.048 -0.446 0.000 1.354 82 H CB 0.182 29.624 29.762 -0.533 0.000 1.397 82 H HN 0.264 nan 8.280 nan 0.000 0.516 83 E N 0.224 120.328 120.200 -0.160 0.000 2.107 83 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 83 E C 2.364 178.941 176.600 -0.037 0.000 0.982 83 E CA 0.633 56.952 56.400 -0.135 0.000 0.809 83 E CB -0.037 29.809 29.700 0.244 0.000 0.756 83 E HN 0.456 nan 8.360 nan 0.000 0.459 84 A N 2.029 124.862 122.820 0.021 0.000 1.940 84 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 84 A C 2.148 179.521 177.584 -0.350 0.000 1.176 84 A CA 1.630 53.519 52.037 -0.247 0.000 0.631 84 A CB -0.479 18.395 19.000 -0.211 0.000 0.814 84 A HN 0.101 nan 8.150 nan 0.000 0.446 85 R N -0.737 119.531 120.500 -0.388 0.000 2.061 85 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 85 R C 2.269 178.076 176.300 -0.822 0.000 1.140 85 R CA 1.468 57.265 56.100 -0.505 0.000 0.940 85 R CB -0.233 29.776 30.300 -0.485 0.000 0.839 85 R HN 0.456 nan 8.270 nan 0.000 0.429 86 R N -1.338 118.630 120.500 -0.888 0.000 2.189 86 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 86 R C 1.392 177.385 176.300 -0.511 0.000 1.012 86 R CA 0.673 56.114 56.100 -1.099 0.000 1.015 86 R CB 0.238 30.004 30.300 -0.891 0.000 0.938 86 R HN 0.321 nan 8.270 nan 0.000 0.472 87 Y N -1.001 119.125 120.300 -0.289 0.000 2.507 87 Y HA 0.113 4.663 4.550 -0.000 0.000 0.263 87 Y C 1.551 177.379 175.900 -0.119 0.000 1.093 87 Y CA -0.336 57.693 58.100 -0.119 0.000 1.285 87 Y CB 0.034 38.504 38.460 0.017 0.000 1.115 87 Y HN -0.043 nan 8.280 nan 0.000 0.533 88 L N -0.351 120.821 121.223 -0.086 0.000 2.488 88 L HA 0.202 4.542 4.340 -0.000 0.000 0.186 88 L C 1.556 178.294 176.870 -0.220 0.000 1.124 88 L CA 1.406 56.155 54.840 -0.153 0.000 0.838 88 L CB -0.584 41.195 42.059 -0.467 0.000 1.107 88 L HN -0.182 nan 8.230 nan 0.000 0.494 89 D N -0.807 119.426 120.400 -0.278 0.000 2.117 89 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 89 D C 2.134 178.306 176.300 -0.214 0.000 0.987 89 D CA 1.508 55.382 54.000 -0.210 0.000 0.829 89 D CB -0.262 40.430 40.800 -0.180 0.000 0.961 89 D HN 0.265 nan 8.370 nan 0.000 0.460 90 Y N 1.445 121.437 120.300 -0.514 0.000 2.128 90 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 90 Y C 2.750 177.713 175.900 -1.560 0.000 1.154 90 Y CA 0.995 58.535 58.100 -0.934 0.000 1.149 90 Y CB -1.274 36.654 38.460 -0.887 0.000 0.976 90 Y HN 0.002 nan 8.280 nan 0.000 0.505 91 T N 0.705 114.674 114.554 -0.975 0.000 2.720 91 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 91 T C 2.284 176.665 174.700 -0.532 0.000 1.037 91 T CA 1.422 62.997 62.100 -0.876 0.000 1.144 91 T CB -0.657 67.790 68.868 -0.703 0.000 0.864 91 T HN 0.206 nan 8.240 nan 0.000 0.444 92 L N 0.298 121.354 121.223 -0.279 0.000 2.093 92 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 92 L C 2.853 179.656 176.870 -0.111 0.000 1.085 92 L CA 1.115 55.931 54.840 -0.040 0.000 0.755 92 L CB -0.402 41.691 42.059 0.058 0.000 0.904 92 L HN 0.153 nan 8.230 nan 0.000 0.435 93 R N -0.374 119.981 120.500 -0.241 0.000 2.081 93 R HA -0.207 4.132 4.340 -0.000 0.000 0.235 93 R C 2.197 178.415 176.300 -0.137 0.000 1.131 93 R CA 1.771 57.768 56.100 -0.171 0.000 0.960 93 R CB -0.215 29.977 30.300 -0.179 0.000 0.856 93 R HN 0.293 nan 8.270 nan 0.000 0.436 94 W N 0.993 122.050 121.300 -0.405 0.000 2.355 94 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 94 W C 2.234 178.443 176.519 -0.516 0.000 1.206 94 W CA 0.453 57.291 57.345 -0.845 0.000 1.284 94 W CB -1.137 27.445 29.460 -1.465 0.000 1.145 94 W HN 0.188 nan 8.180 nan 0.000 0.502 95 R N 0.962 121.412 120.500 -0.084 0.000 2.117 95 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 95 R C 1.157 177.473 176.300 0.028 0.000 1.143 95 R CA 1.516 57.624 56.100 0.014 0.000 0.968 95 R CB -0.721 29.639 30.300 0.100 0.000 0.863 95 R HN 0.169 nan 8.270 nan 0.000 0.444 96 N N 0.277 118.991 118.700 0.023 0.000 2.336 96 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 96 N C -0.222 175.324 175.510 0.060 0.000 1.113 96 N CA 0.040 53.112 53.050 0.036 0.000 0.858 96 N CB 0.461 38.966 38.487 0.030 0.000 0.970 96 N HN -0.060 nan 8.380 nan 0.000 0.471 97 V N 4.195 124.165 119.914 0.094 0.000 2.557 97 V HA -0.011 4.109 4.120 -0.000 0.000 0.301 97 V C -1.494 174.679 176.094 0.133 0.000 1.026 97 V CA -0.388 62.006 62.300 0.157 0.000 1.137 97 V CB 0.792 32.796 31.823 0.302 0.000 0.917 97 V HN 0.126 nan 8.190 nan 0.000 0.484 98 P HA 0.194 nan 4.420 nan 0.000 0.235 98 P C -0.329 177.017 177.300 0.076 0.000 1.725 98 P CA 0.124 63.269 63.100 0.075 0.000 0.894 98 P CB 0.022 31.763 31.700 0.069 0.000 1.704 99 K N 0.446 120.906 120.400 0.099 0.000 2.502 99 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 99 K C -3.002 173.654 176.600 0.093 0.000 0.938 99 K CA -2.595 53.743 56.287 0.085 0.000 0.819 99 K CB 1.961 34.517 32.500 0.094 0.000 1.333 99 K HN -0.178 nan 8.250 nan 0.000 0.434 100 P HA 0.004 nan 4.420 nan 0.000 0.269 100 P C -1.018 176.334 177.300 0.087 0.000 1.209 100 P CA -0.101 63.038 63.100 0.065 0.000 0.776 100 P CB 0.699 32.419 31.700 0.034 0.000 0.876 101 S N 1.769 117.541 115.700 0.120 0.000 2.548 101 S HA 0.796 5.266 4.470 -0.000 0.000 0.286 101 S C -0.810 173.855 174.600 0.108 0.000 1.098 101 S CA -0.836 57.443 58.200 0.132 0.000 0.930 101 S CB 1.038 64.433 63.200 0.325 0.000 1.070 101 S HN 0.221 nan 8.310 nan 0.000 0.480 102 I N 1.339 121.950 120.570 0.068 0.000 2.534 102 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 102 I C -0.161 175.994 176.117 0.063 0.000 1.077 102 I CA -0.999 60.336 61.300 0.058 0.000 1.051 102 I CB 1.981 39.995 38.000 0.024 0.000 1.234 102 I HN 0.899 nan 8.210 nan 0.000 0.425 103 A N 4.726 127.594 122.820 0.081 0.000 2.301 103 A HA 0.845 5.165 4.320 -0.000 0.000 0.298 103 A C -0.031 177.560 177.584 0.012 0.000 1.185 103 A CA -0.439 51.641 52.037 0.073 0.000 0.830 103 A CB 0.852 19.892 19.000 0.066 0.000 1.112 103 A HN 0.813 nan 8.150 nan 0.000 0.508 104 A N 2.707 125.546 122.820 0.031 0.000 2.256 104 A HA 0.591 4.911 4.320 -0.000 0.000 0.317 104 A C -0.603 176.959 177.584 -0.037 0.000 1.318 104 A CA -0.374 51.669 52.037 0.010 0.000 0.894 104 A CB 0.349 19.373 19.000 0.041 0.000 1.165 104 A HN 0.934 nan 8.150 nan 0.000 0.525 105 V N 5.057 124.882 119.914 -0.149 0.000 2.357 105 V HA 0.453 4.573 4.120 -0.000 0.000 0.284 105 V C -0.217 175.806 176.094 -0.118 0.000 1.018 105 V CA -0.591 61.516 62.300 -0.321 0.000 0.841 105 V CB 1.335 32.846 31.823 -0.520 0.000 0.991 105 V HN 0.990 nan 8.190 nan 0.000 0.437 106 Q N 4.296 124.094 119.800 -0.004 0.000 2.348 106 Q HA 0.744 5.084 4.340 -0.000 0.000 0.271 106 Q C 0.480 176.474 176.000 -0.010 0.000 1.067 106 Q CA 0.249 56.042 55.803 -0.017 0.000 0.839 106 Q CB 1.968 30.711 28.738 0.008 0.000 1.354 106 Q HN 1.059 nan 8.270 nan 0.000 0.447 107 G N 2.545 111.320 108.800 -0.042 0.000 2.596 107 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.295 107 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.295 107 G C -0.565 174.355 174.900 0.033 0.000 1.240 107 G CA 0.171 45.296 45.100 0.042 0.000 0.985 107 G HN 0.771 nan 8.290 nan 0.000 0.555 108 R N -0.481 120.164 120.500 0.241 0.000 2.347 108 R HA 0.406 4.746 4.340 -0.000 0.000 0.304 108 R C -0.309 175.976 176.300 -0.025 0.000 1.072 108 R CA 0.252 56.343 56.100 -0.014 0.000 0.980 108 R CB 0.806 31.000 30.300 -0.176 0.000 0.986 108 R HN 0.630 nan 8.270 nan 0.000 0.448 109 C N 6.861 126.073 119.300 -0.147 0.000 2.335 109 C HA 0.526 4.986 4.460 -0.000 0.000 0.318 109 C C -0.315 174.647 174.990 -0.047 0.000 1.150 109 C CA -0.575 58.416 59.018 -0.046 0.000 1.466 109 C CB -0.845 26.791 27.740 -0.172 0.000 2.024 109 C HN 0.768 nan 8.230 nan 0.000 0.429 110 I N 6.310 126.856 120.570 -0.041 0.000 2.406 110 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 110 I C 1.047 177.104 176.117 -0.100 0.000 0.999 110 I CA -0.002 61.262 61.300 -0.059 0.000 1.124 110 I CB 1.823 39.785 38.000 -0.064 0.000 1.289 110 I HN 0.884 nan 8.210 nan 0.000 0.441 111 S N 4.388 120.029 115.700 -0.099 0.000 4.157 111 S HA -0.316 4.154 4.470 -0.000 0.000 0.539 111 S C 1.679 176.117 174.600 -0.270 0.000 1.854 111 S CA 1.771 59.892 58.200 -0.133 0.000 4.235 111 S CB -1.521 61.617 63.200 -0.103 0.000 0.383 111 S HN 1.023 nan 8.310 nan 0.000 0.457 112 G N 1.370 109.886 108.800 -0.473 0.000 2.462 112 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 112 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 112 G C 1.361 176.100 174.900 -0.269 0.000 1.121 112 G CA 1.507 46.179 45.100 -0.715 0.000 0.758 112 G HN 1.119 nan 8.290 nan 0.000 0.559 113 G N 1.040 109.742 108.800 -0.163 0.000 2.469 113 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 113 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 113 G C 1.737 176.641 174.900 0.008 0.000 1.136 113 G CA 0.786 45.894 45.100 0.013 0.000 0.759 113 G HN 0.465 nan 8.290 nan 0.000 0.562 114 L N -0.488 120.567 121.223 -0.279 0.000 2.191 114 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 114 L C 2.498 179.061 176.870 -0.512 0.000 1.103 114 L CA 0.155 54.545 54.840 -0.750 0.000 0.769 114 L CB -0.285 40.923 42.059 -1.418 0.000 0.908 114 L HN 0.127 nan 8.230 nan 0.000 0.438 115 L N -0.810 120.316 121.223 -0.162 0.000 2.376 115 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 115 L C 2.106 179.100 176.870 0.206 0.000 1.133 115 L CA 1.337 56.203 54.840 0.043 0.000 0.816 115 L CB -0.419 41.692 42.059 0.087 0.000 0.933 115 L HN 0.194 nan 8.230 nan 0.000 0.449 116 L N -1.615 119.760 121.223 0.254 0.000 2.168 116 L HA -0.104 4.236 4.340 -0.000 0.000 0.203 116 L C 2.523 179.639 176.870 0.410 0.000 1.078 116 L CA 1.024 56.097 54.840 0.388 0.000 0.780 116 L CB -0.705 41.554 42.059 0.334 0.000 0.939 116 L HN 0.472 nan 8.230 nan 0.000 0.451 117 C N -2.822 116.668 119.300 0.316 0.000 2.504 117 C HA 0.051 4.511 4.460 -0.000 0.000 0.279 117 C C 2.447 177.604 174.990 0.279 0.000 1.358 117 C CA -0.793 58.357 59.018 0.220 0.000 1.747 117 C CB -1.113 26.595 27.740 -0.054 0.000 2.037 117 C HN 0.554 nan 8.230 nan 0.000 0.503 118 W N 2.718 124.095 121.300 0.128 0.000 2.363 118 W HA 0.082 4.742 4.660 -0.000 0.000 0.296 118 W C -0.361 176.231 176.519 0.121 0.000 1.212 118 W CA 1.345 58.757 57.345 0.111 0.000 1.260 118 W CB -2.144 27.416 29.460 0.167 0.000 1.131 118 W HN 0.385 nan 8.180 nan 0.000 0.530 119 P HA -0.059 nan 4.420 nan 0.000 0.230 119 P C 0.644 178.064 177.300 0.201 0.000 1.158 119 P CA 0.745 63.963 63.100 0.196 0.000 0.769 119 P CB -0.435 31.322 31.700 0.096 0.000 0.807 120 C N 1.419 120.886 119.300 0.280 0.000 2.689 120 C HA 0.074 4.534 4.460 -0.000 0.000 0.409 120 C C 2.160 177.256 174.990 0.176 0.000 1.293 120 C CA -0.190 59.000 59.018 0.287 0.000 2.136 120 C CB -0.132 27.780 27.740 0.286 0.000 2.719 120 C HN 0.294 nan 8.230 nan 0.000 0.644 121 D N 0.540 121.027 120.400 0.145 0.000 2.097 121 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 121 D C 0.365 176.699 176.300 0.056 0.000 0.984 121 D CA 1.403 55.448 54.000 0.076 0.000 0.826 121 D CB 0.100 40.939 40.800 0.064 0.000 0.973 121 D HN 0.472 nan 8.370 nan 0.000 0.460 122 L N 0.554 121.817 121.223 0.067 0.000 2.342 122 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 122 L C -0.348 176.555 176.870 0.055 0.000 1.008 122 L CA -0.678 54.189 54.840 0.046 0.000 0.818 122 L CB 2.678 44.756 42.059 0.032 0.000 1.296 122 L HN -0.239 nan 8.230 nan 0.000 0.427 123 I N 2.963 123.556 120.570 0.039 0.000 2.447 123 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 123 I C -1.093 175.040 176.117 0.026 0.000 1.023 123 I CA -0.591 60.728 61.300 0.033 0.000 1.083 123 I CB 2.172 40.190 38.000 0.030 0.000 1.245 123 I HN 0.261 nan 8.210 nan 0.000 0.434 124 L N 5.920 127.157 121.223 0.022 0.000 2.295 124 L HA 0.753 5.093 4.340 -0.000 0.000 0.285 124 L C 0.122 177.010 176.870 0.031 0.000 1.035 124 L CA -0.154 54.701 54.840 0.025 0.000 0.806 124 L CB 1.629 43.697 42.059 0.016 0.000 1.214 124 L HN 0.671 nan 8.230 nan 0.000 0.426 125 A N 1.665 124.518 122.820 0.055 0.000 2.365 125 A HA 0.770 5.090 4.320 -0.000 0.000 0.318 125 A C -0.146 177.459 177.584 0.035 0.000 1.091 125 A CA -0.500 51.578 52.037 0.067 0.000 0.763 125 A CB 1.226 20.342 19.000 0.195 0.000 1.248 125 A HN 0.707 nan 8.150 nan 0.000 0.442 126 S N 0.781 116.483 115.700 0.005 0.000 2.593 126 S HA 0.232 4.702 4.470 -0.000 0.000 0.269 126 S C 0.305 174.909 174.600 0.006 0.000 1.334 126 S CA 0.305 58.505 58.200 0.001 0.000 1.015 126 S CB 0.579 63.772 63.200 -0.013 0.000 0.912 126 S HN 0.661 nan 8.310 nan 0.000 0.541 127 D N 0.344 120.749 120.400 0.009 0.000 2.309 127 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 127 D C 1.012 177.316 176.300 0.006 0.000 0.968 127 D CA 1.089 55.098 54.000 0.015 0.000 0.882 127 D CB -0.313 40.496 40.800 0.014 0.000 0.918 127 D HN 0.755 nan 8.370 nan 0.000 0.503 128 D N 0.710 121.104 120.400 -0.010 0.000 2.340 128 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 128 D C 0.525 176.798 176.300 -0.044 0.000 1.039 128 D CA -0.269 53.721 54.000 -0.017 0.000 0.866 128 D CB -0.413 40.376 40.800 -0.019 0.000 0.913 128 D HN 0.212 nan 8.370 nan 0.000 0.523 129 A N 0.576 123.350 122.820 -0.077 0.000 2.462 129 A HA 0.470 4.789 4.320 -0.000 0.000 0.243 129 A C -0.181 177.257 177.584 -0.244 0.000 1.076 129 A CA -0.125 51.782 52.037 -0.218 0.000 0.773 129 A CB 0.126 18.951 19.000 -0.292 0.000 1.010 129 A HN 0.354 nan 8.150 nan 0.000 0.493 130 L N 2.377 123.385 121.223 -0.359 0.000 2.404 130 L HA 0.440 4.780 4.340 -0.000 0.000 0.272 130 L C -1.390 175.281 176.870 -0.332 0.000 0.980 130 L CA -0.147 54.565 54.840 -0.214 0.000 0.836 130 L CB 1.497 43.507 42.059 -0.081 0.000 1.238 130 L HN 0.671 nan 8.230 nan 0.000 0.408 131 F N 1.718 121.667 119.950 -0.001 0.000 2.415 131 F HA 0.647 5.174 4.527 -0.000 0.000 0.348 131 F C 0.584 176.383 175.800 -0.002 0.000 1.119 131 F CA -0.361 57.626 58.000 -0.021 0.000 1.069 131 F CB 2.019 41.009 39.000 -0.017 0.000 1.124 131 F HN 0.421 nan 8.300 nan 0.000 0.472 132 S N 0.972 116.756 115.700 0.139 0.000 2.570 132 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 132 S C -1.773 172.875 174.600 0.079 0.000 1.149 132 S CA -0.863 57.399 58.200 0.103 0.000 0.837 132 S CB 2.332 65.568 63.200 0.059 0.000 1.124 132 S HN 0.507 nan 8.310 nan 0.000 0.465 133 D N 1.418 121.887 120.400 0.115 0.000 2.429 133 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 133 D C -2.420 173.949 176.300 0.115 0.000 1.257 133 D CA -1.627 52.448 54.000 0.126 0.000 0.890 133 D CB 1.527 42.485 40.800 0.263 0.000 1.267 133 D HN 0.335 nan 8.370 nan 0.000 0.521 134 P HA 0.063 nan 4.420 nan 0.000 0.249 134 P C 1.132 178.470 177.300 0.065 0.000 1.583 134 P CA -0.226 62.916 63.100 0.070 0.000 0.988 134 P CB 0.628 32.359 31.700 0.051 0.000 1.530 135 V N 0.608 120.567 119.914 0.074 0.000 3.026 135 V HA -0.190 3.930 4.120 -0.000 0.000 0.265 135 V C 2.304 178.424 176.094 0.043 0.000 1.121 135 V CA 1.876 64.214 62.300 0.064 0.000 1.142 135 V CB -1.000 30.875 31.823 0.085 0.000 0.730 135 V HN 0.187 nan 8.190 nan 0.000 0.503 136 A N -0.204 122.648 122.820 0.054 0.000 1.978 136 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 136 A C 2.090 179.693 177.584 0.031 0.000 1.170 136 A CA 2.004 54.066 52.037 0.042 0.000 0.636 136 A CB -0.520 18.525 19.000 0.076 0.000 0.810 136 A HN 0.571 nan 8.150 nan 0.000 0.448 137 L N -1.402 119.845 121.223 0.039 0.000 2.129 137 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 137 L C 2.415 179.305 176.870 0.035 0.000 1.087 137 L CA 1.391 56.252 54.840 0.034 0.000 0.757 137 L CB -0.359 41.722 42.059 0.037 0.000 0.896 137 L HN 0.441 nan 8.230 nan 0.000 0.434 138 M N -1.232 118.392 119.600 0.039 0.000 2.495 138 M HA 0.165 4.645 4.480 -0.000 0.000 0.237 138 M C 1.219 177.534 176.300 0.025 0.000 1.131 138 M CA 0.684 56.014 55.300 0.051 0.000 1.032 138 M CB 0.497 33.142 32.600 0.075 0.000 1.513 138 M HN 0.383 nan 8.290 nan 0.000 0.488 139 G N 1.216 110.014 108.800 -0.003 0.000 2.141 139 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.231 139 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.231 139 G C -0.143 174.700 174.900 -0.095 0.000 0.984 139 G CA -0.488 44.593 45.100 -0.032 0.000 0.660 139 G HN 0.343 nan 8.290 nan 0.000 0.525 140 I N 0.861 121.360 120.570 -0.118 0.000 2.441 140 I HA 0.567 4.736 4.170 -0.000 0.000 0.295 140 I C 1.124 177.168 176.117 -0.123 0.000 0.994 140 I CA -0.761 60.399 61.300 -0.234 0.000 1.144 140 I CB 1.304 39.083 38.000 -0.368 0.000 1.314 140 I HN 0.123 nan 8.210 nan 0.000 0.445 141 G N 3.767 112.492 108.800 -0.125 0.000 3.343 141 G HA2 0.492 4.452 3.960 -0.000 0.000 0.264 141 G HA3 0.492 4.452 3.960 -0.000 0.000 0.264 141 G C 0.615 175.536 174.900 0.035 0.000 0.884 141 G CA 0.244 45.330 45.100 -0.024 0.000 1.916 141 G HN 1.153 nan 8.290 nan 0.000 0.618 142 G N -0.699 108.143 108.800 0.070 0.000 2.730 142 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 142 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 142 G C 0.207 175.324 174.900 0.362 0.000 1.343 142 G CA -0.423 44.760 45.100 0.140 0.000 0.826 142 G HN 1.573 nan 8.290 nan 0.000 0.582 143 V N -1.411 118.758 119.914 0.426 0.000 3.503 143 V HA 0.529 4.649 4.120 -0.000 0.000 0.300 143 V C 1.624 177.866 176.094 0.247 0.000 1.099 143 V CA 1.293 63.806 62.300 0.356 0.000 1.117 143 V CB 0.677 32.632 31.823 0.220 0.000 1.122 143 V HN 0.895 nan 8.190 nan 0.000 0.476 144 E N -0.319 119.834 120.200 -0.079 0.000 2.204 144 E HA -0.022 4.327 4.350 -0.000 0.000 0.194 144 E C 0.141 176.917 176.600 0.294 0.000 0.989 144 E CA 1.409 57.705 56.400 -0.174 0.000 0.824 144 E CB -0.166 29.552 29.700 0.029 0.000 0.756 144 E HN 0.766 nan 8.360 nan 0.000 0.477 145 Y N 0.371 120.811 120.300 0.235 0.000 2.388 145 Y HA 0.244 4.794 4.550 -0.000 0.000 0.328 145 Y C -0.833 175.299 175.900 0.386 0.000 0.963 145 Y CA -1.115 57.137 58.100 0.252 0.000 1.240 145 Y CB 0.461 39.061 38.460 0.233 0.000 1.118 145 Y HN -0.098 nan 8.280 nan 0.000 0.484 146 H N 4.531 123.660 119.070 0.097 0.000 2.855 146 H HA 0.277 4.832 4.556 -0.000 0.000 0.238 146 H C 1.174 176.551 175.328 0.081 0.000 1.847 146 H CA 0.408 56.615 56.048 0.265 0.000 1.368 146 H CB 0.170 30.024 29.762 0.153 0.000 1.758 146 H HN 0.959 nan 8.280 nan 0.000 0.546 147 G N 1.072 109.718 108.800 -0.256 0.000 2.650 147 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.214 147 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.214 147 G C 0.978 175.396 174.900 -0.804 0.000 1.136 147 G CA 0.138 44.824 45.100 -0.690 0.000 0.789 147 G HN 0.584 nan 8.290 nan 0.000 0.536 148 H N 0.678 119.241 119.070 -0.846 0.000 2.289 148 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 148 H C 2.775 177.929 175.328 -0.290 0.000 1.091 148 H CA 1.901 57.669 56.048 -0.467 0.000 1.274 148 H CB -0.813 28.731 29.762 -0.363 0.000 1.364 148 H HN 0.225 nan 8.280 nan 0.000 0.490 149 T N -0.141 114.370 114.554 -0.071 0.000 2.746 149 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 149 T C 1.571 176.167 174.700 -0.175 0.000 1.039 149 T CA 1.419 63.474 62.100 -0.074 0.000 1.142 149 T CB -0.426 68.401 68.868 -0.067 0.000 0.866 149 T HN 0.428 nan 8.240 nan 0.000 0.444 150 W N 1.673 122.919 121.300 -0.090 0.000 2.381 150 W HA 0.017 4.677 4.660 0.000 0.000 0.301 150 W C 2.538 178.953 176.519 -0.174 0.000 1.205 150 W CA 0.363 57.649 57.345 -0.097 0.000 1.285 150 W CB -0.160 29.273 29.460 -0.045 0.000 1.133 150 W HN 0.170 nan 8.180 nan 0.000 0.521 151 E N -0.168 119.988 120.200 -0.074 0.000 2.112 151 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 151 E C 2.059 178.609 176.600 -0.083 0.000 0.979 151 E CA 1.025 57.328 56.400 -0.162 0.000 0.814 151 E CB -0.422 29.044 29.700 -0.391 0.000 0.762 151 E HN 0.366 nan 8.360 nan 0.000 0.460 152 L N -0.796 120.388 121.223 -0.065 0.000 2.609 152 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 152 L C 0.853 177.700 176.870 -0.039 0.000 1.087 152 L CA 0.225 55.046 54.840 -0.032 0.000 0.874 152 L CB 0.423 42.486 42.059 0.007 0.000 1.114 152 L HN 0.069 nan 8.230 nan 0.000 0.488 153 G N 0.893 109.657 108.800 -0.061 0.000 2.712 153 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 153 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 153 G C -2.307 172.545 174.900 -0.080 0.000 1.321 153 G CA -0.413 44.641 45.100 -0.077 0.000 0.813 153 G HN -0.054 nan 8.290 nan 0.000 0.599 154 P HA -0.084 nan 4.420 nan 0.000 0.219 154 P C 1.738 178.979 177.300 -0.098 0.000 1.150 154 P CA 1.136 64.178 63.100 -0.097 0.000 0.814 154 P CB 0.095 31.730 31.700 -0.108 0.000 0.787 155 R N -0.047 120.405 120.500 -0.081 0.000 2.073 155 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 155 R C 2.414 178.664 176.300 -0.083 0.000 1.120 155 R CA 1.211 57.263 56.100 -0.079 0.000 0.967 155 R CB -0.434 29.838 30.300 -0.047 0.000 0.862 155 R HN 0.037 nan 8.270 nan 0.000 0.436 156 K N 1.070 121.438 120.400 -0.054 0.000 2.097 156 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 156 K C 1.849 178.428 176.600 -0.034 0.000 1.050 156 K CA 1.452 57.720 56.287 -0.032 0.000 0.938 156 K CB -0.301 32.193 32.500 -0.010 0.000 0.718 156 K HN 0.140 nan 8.250 nan 0.000 0.442 157 A N 1.056 123.853 122.820 -0.039 0.000 1.865 157 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 157 A C 1.983 179.478 177.584 -0.149 0.000 1.191 157 A CA 2.020 54.046 52.037 -0.019 0.000 0.623 157 A CB -0.512 18.496 19.000 0.012 0.000 0.826 157 A HN 0.349 nan 8.150 nan 0.000 0.444 158 K N -0.701 119.520 120.400 -0.297 0.000 2.097 158 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 158 K C 2.160 178.325 176.600 -0.724 0.000 1.049 158 K CA 1.481 57.327 56.287 -0.735 0.000 0.933 158 K CB -0.157 31.871 32.500 -0.786 0.000 0.717 158 K HN 0.710 nan 8.250 nan 0.000 0.442 159 E N 1.276 121.292 120.200 -0.307 0.000 2.038 159 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 159 E C 2.091 178.676 176.600 -0.025 0.000 1.000 159 E CA 1.572 57.908 56.400 -0.107 0.000 0.803 159 E CB -0.117 29.564 29.700 -0.030 0.000 0.750 159 E HN 0.424 nan 8.360 nan 0.000 0.448 160 I N -1.427 119.138 120.570 -0.009 0.000 2.439 160 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 160 I C 2.161 178.322 176.117 0.074 0.000 1.139 160 I CA 0.930 62.266 61.300 0.060 0.000 1.438 160 I CB -0.220 37.842 38.000 0.104 0.000 1.085 160 I HN 0.053 nan 8.210 nan 0.000 0.427 161 L N -0.184 121.050 121.223 0.017 0.000 2.056 161 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 161 L C 2.493 179.484 176.870 0.201 0.000 1.078 161 L CA 1.077 55.953 54.840 0.060 0.000 0.749 161 L CB -0.594 41.448 42.059 -0.029 0.000 0.901 161 L HN 0.202 nan 8.230 nan 0.000 0.433 162 F N 0.108 120.075 119.950 0.029 0.000 2.259 162 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 162 F C 2.804 178.617 175.800 0.022 0.000 1.088 162 F CA 1.511 59.522 58.000 0.019 0.000 1.358 162 F CB -1.451 37.557 39.000 0.014 0.000 1.040 162 F HN 0.224 nan 8.300 nan 0.000 0.505 163 T N -4.133 110.549 114.554 0.214 0.000 3.037 163 T HA 0.350 4.700 4.350 -0.000 0.000 0.252 163 T C 1.837 176.595 174.700 0.097 0.000 1.073 163 T CA 0.676 62.855 62.100 0.132 0.000 1.091 163 T CB -0.005 68.927 68.868 0.107 0.000 0.935 163 T HN 0.364 nan 8.240 nan 0.000 0.488 164 G N 2.792 111.654 108.800 0.102 0.000 2.166 164 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.260 164 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.260 164 G C 0.192 175.134 174.900 0.071 0.000 0.986 164 G CA 0.442 45.592 45.100 0.083 0.000 0.683 164 G HN 1.069 nan 8.290 nan 0.000 0.527 165 R N -0.246 120.299 120.500 0.074 0.000 2.649 165 R HA 0.749 5.089 4.340 -0.000 0.000 0.270 165 R C 0.419 176.762 176.300 0.072 0.000 1.105 165 R CA 0.022 56.160 56.100 0.064 0.000 1.193 165 R CB 0.770 31.106 30.300 0.061 0.000 1.120 165 R HN 0.856 nan 8.270 nan 0.000 0.561 166 A N 2.427 125.285 122.820 0.064 0.000 2.306 166 A HA 0.451 4.771 4.320 -0.000 0.000 0.314 166 A C -0.377 177.263 177.584 0.094 0.000 1.164 166 A CA -0.972 51.110 52.037 0.075 0.000 0.822 166 A CB 0.679 19.706 19.000 0.045 0.000 1.130 166 A HN 0.629 nan 8.150 nan 0.000 0.496 167 L N 2.269 123.578 121.223 0.142 0.000 2.289 167 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 167 L C 1.180 178.161 176.870 0.185 0.000 1.049 167 L CA -0.615 54.320 54.840 0.158 0.000 0.804 167 L CB 1.699 43.870 42.059 0.188 0.000 1.195 167 L HN 0.977 nan 8.230 nan 0.000 0.428 168 T N -0.333 114.301 114.554 0.134 0.000 2.748 168 T HA 0.213 4.563 4.350 -0.000 0.000 0.304 168 T C 1.281 176.100 174.700 0.199 0.000 1.041 168 T CA -0.025 62.149 62.100 0.123 0.000 1.033 168 T CB 1.340 70.255 68.868 0.078 0.000 0.995 168 T HN 0.660 nan 8.240 nan 0.000 0.536 169 A N 0.943 123.870 122.820 0.179 0.000 1.908 169 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 169 A C 2.665 180.335 177.584 0.143 0.000 1.181 169 A CA 2.217 54.392 52.037 0.231 0.000 0.627 169 A CB -1.854 17.233 19.000 0.145 0.000 0.818 169 A HN 1.183 nan 8.150 nan 0.000 0.445 170 E N 0.150 120.406 120.200 0.093 0.000 2.077 170 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 170 E C 1.777 178.411 176.600 0.056 0.000 0.989 170 E CA 1.565 58.002 56.400 0.062 0.000 0.800 170 E CB -0.807 28.921 29.700 0.046 0.000 0.746 170 E HN 0.846 nan 8.360 nan 0.000 0.452 171 E N -0.175 120.065 120.200 0.067 0.000 2.085 171 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 171 E C 2.482 179.106 176.600 0.042 0.000 0.994 171 E CA 0.962 57.395 56.400 0.055 0.000 0.801 171 E CB -0.212 29.528 29.700 0.066 0.000 0.743 171 E HN 0.544 nan 8.360 nan 0.000 0.453 172 A N 1.471 124.323 122.820 0.054 0.000 1.933 172 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 172 A C 2.127 179.691 177.584 -0.033 0.000 1.175 172 A CA 1.285 53.306 52.037 -0.026 0.000 0.628 172 A CB -0.354 18.561 19.000 -0.141 0.000 0.814 172 A HN 0.150 nan 8.150 nan 0.000 0.444 173 E N 0.486 120.690 120.200 0.006 0.000 2.110 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 173 E C 2.117 178.717 176.600 -0.001 0.000 0.988 173 E CA 1.077 57.479 56.400 0.004 0.000 0.804 173 E CB -0.252 29.461 29.700 0.022 0.000 0.745 173 E HN 0.620 nan 8.360 nan 0.000 0.458 174 R N -0.249 120.254 120.500 0.006 0.000 2.148 174 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 174 R C 2.432 178.729 176.300 -0.005 0.000 1.103 174 R CA 1.624 57.726 56.100 0.003 0.000 0.983 174 R CB -0.312 29.994 30.300 0.009 0.000 0.874 174 R HN 0.279 nan 8.270 nan 0.000 0.451 175 T N -3.762 110.785 114.554 -0.012 0.000 3.067 175 T HA 0.133 4.483 4.350 -0.000 0.000 0.257 175 T C 1.427 176.111 174.700 -0.025 0.000 1.105 175 T CA 0.867 62.956 62.100 -0.019 0.000 1.104 175 T CB 0.637 69.491 68.868 -0.023 0.000 0.925 175 T HN 0.378 nan 8.240 nan 0.000 0.498 176 G N 0.932 109.716 108.800 -0.027 0.000 2.179 176 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 176 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 176 G C 0.681 175.558 174.900 -0.039 0.000 0.990 176 G CA 0.426 45.510 45.100 -0.027 0.000 0.646 176 G HN 0.507 nan 8.290 nan 0.000 0.517 177 M N 0.278 119.843 119.600 -0.059 0.000 2.213 177 M HA 0.216 4.695 4.480 -0.000 0.000 0.263 177 M C 0.515 176.765 176.300 -0.082 0.000 1.062 177 M CA 1.567 56.820 55.300 -0.078 0.000 1.105 177 M CB 0.120 32.650 32.600 -0.116 0.000 1.385 177 M HN 0.058 nan 8.290 nan 0.000 0.417 178 V N 1.453 121.318 119.914 -0.080 0.000 2.417 178 V HA 0.132 4.252 4.120 -0.000 0.000 0.291 178 V C 0.228 176.316 176.094 -0.010 0.000 1.024 178 V CA -0.500 61.774 62.300 -0.042 0.000 0.861 178 V CB 1.552 33.363 31.823 -0.021 0.000 0.985 178 V HN 0.346 nan 8.190 nan 0.000 0.436 179 N N 2.780 121.481 118.700 0.002 0.000 2.216 179 N HA 0.061 4.801 4.740 -0.000 0.000 0.183 179 N C 0.710 176.226 175.510 0.010 0.000 1.017 179 N CA 0.914 53.967 53.050 0.005 0.000 0.861 179 N CB 0.187 38.679 38.487 0.008 0.000 0.986 179 N HN 0.557 nan 8.380 nan 0.000 0.428 180 R N -0.091 120.419 120.500 0.017 0.000 2.594 180 R HA 0.385 4.725 4.340 -0.000 0.000 0.265 180 R C -2.027 174.291 176.300 0.029 0.000 1.070 180 R CA -0.456 55.655 56.100 0.019 0.000 0.909 180 R CB 1.493 31.801 30.300 0.014 0.000 1.243 180 R HN -0.194 nan 8.270 nan 0.000 0.455 181 V N 4.393 124.325 119.914 0.030 0.000 2.435 181 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 181 V C -0.075 176.033 176.094 0.023 0.000 1.030 181 V CA -0.526 61.795 62.300 0.036 0.000 0.881 181 V CB 1.531 33.379 31.823 0.041 0.000 0.983 181 V HN 0.571 nan 8.190 nan 0.000 0.445 182 V N 1.906 121.832 119.914 0.020 0.000 3.078 182 V HA 0.989 5.109 4.120 -0.000 0.000 0.311 182 V C 0.112 176.211 176.094 0.008 0.000 1.138 182 V CA -0.978 61.329 62.300 0.012 0.000 1.007 182 V CB 1.747 33.576 31.823 0.009 0.000 1.045 182 V HN 1.165 nan 8.190 nan 0.000 0.432 183 A N 1.845 124.668 122.820 0.005 0.000 2.531 183 A HA 0.405 4.725 4.320 -0.000 0.000 0.236 183 A C 1.248 178.831 177.584 -0.002 0.000 1.062 183 A CA 0.610 52.648 52.037 0.001 0.000 0.760 183 A CB 0.006 19.006 19.000 -0.000 0.000 0.995 183 A HN 1.212 nan 8.150 nan 0.000 0.501 184 R N 1.237 121.734 120.500 -0.006 0.000 2.103 184 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 184 R C 1.151 177.445 176.300 -0.011 0.000 1.142 184 R CA 2.658 58.752 56.100 -0.011 0.000 0.960 184 R CB -0.354 29.935 30.300 -0.018 0.000 0.858 184 R HN 0.891 nan 8.270 nan 0.000 0.439 185 D N -0.800 119.594 120.400 -0.010 0.000 2.349 185 D HA -0.072 4.568 4.640 -0.000 0.000 0.224 185 D C 0.515 176.811 176.300 -0.008 0.000 1.029 185 D CA 0.567 54.561 54.000 -0.010 0.000 0.879 185 D CB -0.068 40.726 40.800 -0.010 0.000 0.906 185 D HN 0.470 nan 8.370 nan 0.000 0.528 186 E N -0.506 119.690 120.200 -0.006 0.000 2.526 186 E HA 0.083 4.433 4.350 -0.000 0.000 0.208 186 E C 1.451 178.049 176.600 -0.003 0.000 0.997 186 E CA -0.286 56.111 56.400 -0.004 0.000 0.961 186 E CB 0.448 30.146 29.700 -0.003 0.000 1.030 186 E HN 0.102 nan 8.360 nan 0.000 0.483 187 L N 1.815 123.036 121.223 -0.002 0.000 1.989 187 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 187 L C 1.617 178.487 176.870 0.000 0.000 1.071 187 L CA 2.030 56.870 54.840 0.001 0.000 0.749 187 L CB -0.238 41.822 42.059 0.003 0.000 0.890 187 L HN -0.037 nan 8.230 nan 0.000 0.431 188 D N -0.283 120.115 120.400 -0.002 0.000 2.117 188 D HA -0.140 4.499 4.640 -0.000 0.000 0.197 188 D C 2.153 178.446 176.300 -0.011 0.000 0.987 188 D CA 1.502 55.498 54.000 -0.007 0.000 0.829 188 D CB -0.130 40.663 40.800 -0.010 0.000 0.961 188 D HN 0.516 nan 8.370 nan 0.000 0.460 189 A N 0.899 123.713 122.820 -0.010 0.000 1.877 189 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 189 A C 2.135 179.713 177.584 -0.010 0.000 1.186 189 A CA 1.360 53.390 52.037 -0.011 0.000 0.620 189 A CB -0.603 18.391 19.000 -0.010 0.000 0.822 189 A HN 0.199 nan 8.150 nan 0.000 0.443 190 Q N -0.939 118.858 119.800 -0.006 0.000 2.119 190 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 190 Q C 2.177 178.175 176.000 -0.005 0.000 0.972 190 Q CA 1.784 57.585 55.803 -0.004 0.000 0.847 190 Q CB -0.378 28.360 28.738 -0.001 0.000 0.903 190 Q HN 0.700 nan 8.270 nan 0.000 0.433 191 T N 0.773 115.324 114.554 -0.005 0.000 2.720 191 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 191 T C 1.750 176.442 174.700 -0.014 0.000 1.037 191 T CA 1.591 63.687 62.100 -0.006 0.000 1.144 191 T CB -0.172 68.693 68.868 -0.004 0.000 0.864 191 T HN 0.151 nan 8.240 nan 0.000 0.444 192 R N 1.318 121.807 120.500 -0.018 0.000 2.066 192 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 192 R C 2.324 178.612 176.300 -0.020 0.000 1.131 192 R CA 1.800 57.886 56.100 -0.025 0.000 0.955 192 R CB -0.497 29.786 30.300 -0.027 0.000 0.851 192 R HN 0.520 nan 8.270 nan 0.000 0.432 193 E N -0.382 119.809 120.200 -0.015 0.000 2.085 193 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 193 E C 1.782 178.376 176.600 -0.009 0.000 0.994 193 E CA 1.453 57.846 56.400 -0.011 0.000 0.801 193 E CB -0.168 29.526 29.700 -0.008 0.000 0.743 193 E HN 0.275 nan 8.360 nan 0.000 0.453 194 L N 0.875 122.093 121.223 -0.008 0.000 2.017 194 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 194 L C 2.284 179.150 176.870 -0.007 0.000 1.073 194 L CA 2.295 57.132 54.840 -0.005 0.000 0.745 194 L CB -0.912 41.145 42.059 -0.002 0.000 0.894 194 L HN 0.160 nan 8.230 nan 0.000 0.432 195 A N -0.692 122.121 122.820 -0.012 0.000 1.892 195 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 195 A C 2.168 179.743 177.584 -0.016 0.000 1.188 195 A CA 2.045 54.072 52.037 -0.016 0.000 0.631 195 A CB -0.760 18.222 19.000 -0.029 0.000 0.822 195 A HN 0.641 nan 8.150 nan 0.000 0.447 196 E N -1.056 119.134 120.200 -0.017 0.000 2.085 196 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 196 E C 2.260 178.855 176.600 -0.009 0.000 0.994 196 E CA 1.501 57.892 56.400 -0.015 0.000 0.801 196 E CB -0.150 29.541 29.700 -0.016 0.000 0.743 196 E HN 0.777 nan 8.360 nan 0.000 0.453 197 Q N 1.320 121.116 119.800 -0.007 0.000 2.079 197 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 197 Q C 1.896 177.895 176.000 -0.002 0.000 0.974 197 Q CA 1.490 57.291 55.803 -0.004 0.000 0.840 197 Q CB -0.305 28.431 28.738 -0.003 0.000 0.898 197 Q HN 0.318 nan 8.270 nan 0.000 0.430 198 I N 0.682 121.251 120.570 -0.002 0.000 2.286 198 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 198 I C 2.183 178.301 176.117 0.002 0.000 1.115 198 I CA 1.009 62.309 61.300 0.000 0.000 1.392 198 I CB -0.508 37.493 38.000 0.001 0.000 1.065 198 I HN 0.351 nan 8.210 nan 0.000 0.418 199 A N 0.531 123.351 122.820 -0.001 0.000 2.172 199 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 199 A C 2.272 179.858 177.584 0.004 0.000 1.154 199 A CA 1.835 53.873 52.037 0.001 0.000 0.701 199 A CB -1.038 17.958 19.000 -0.006 0.000 0.789 199 A HN 0.552 nan 8.150 nan 0.000 0.465 200 T N -3.179 111.377 114.554 0.003 0.000 3.118 200 T HA 0.189 4.539 4.350 -0.000 0.000 0.260 200 T C 0.813 175.519 174.700 0.010 0.000 1.139 200 T CA 0.109 62.213 62.100 0.005 0.000 1.085 200 T CB -0.357 68.513 68.868 0.003 0.000 0.934 200 T HN 0.165 nan 8.240 nan 0.000 0.518 201 M N 2.081 121.687 119.600 0.011 0.000 2.255 201 M HA 0.410 4.890 4.480 -0.000 0.000 0.336 201 M C -2.599 173.716 176.300 0.025 0.000 1.135 201 M CA -3.159 52.150 55.300 0.015 0.000 1.145 201 M CB 0.354 32.960 32.600 0.009 0.000 1.473 201 M HN -0.132 nan 8.290 nan 0.000 0.462 202 P HA 0.097 nan 4.420 nan 0.000 0.264 202 P C -1.970 175.370 177.300 0.066 0.000 1.193 202 P CA -0.739 62.394 63.100 0.055 0.000 0.763 202 P CB -0.104 31.639 31.700 0.070 0.000 0.810 203 P HA -0.181 nan 4.420 nan 0.000 0.216 203 P C 1.271 178.645 177.300 0.122 0.000 1.150 203 P CA 1.255 64.407 63.100 0.088 0.000 0.837 203 P CB -0.244 31.513 31.700 0.095 0.000 0.786 204 F N 0.091 120.048 119.950 0.012 0.000 2.259 204 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 204 F C 2.142 177.948 175.800 0.010 0.000 1.088 204 F CA 0.996 59.002 58.000 0.011 0.000 1.358 204 F CB -0.258 38.747 39.000 0.009 0.000 1.040 204 F HN -0.142 nan 8.300 nan 0.000 0.505 205 A N 0.604 123.416 122.820 -0.013 0.000 1.898 205 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 205 A C 2.174 179.682 177.584 -0.126 0.000 1.181 205 A CA 1.570 53.552 52.037 -0.092 0.000 0.620 205 A CB -1.036 17.962 19.000 -0.004 0.000 0.819 205 A HN 0.463 nan 8.150 nan 0.000 0.442 206 L N -1.024 120.157 121.223 -0.070 0.000 2.046 206 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 206 L C 2.792 179.610 176.870 -0.087 0.000 1.077 206 L CA 1.725 56.533 54.840 -0.054 0.000 0.747 206 L CB -0.493 41.559 42.059 -0.012 0.000 0.896 206 L HN 0.483 nan 8.230 nan 0.000 0.432 207 R N -0.167 120.260 120.500 -0.121 0.000 2.083 207 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 207 R C 2.289 178.454 176.300 -0.225 0.000 1.137 207 R CA 1.478 57.492 56.100 -0.144 0.000 0.951 207 R CB 0.006 30.232 30.300 -0.124 0.000 0.851 207 R HN 0.339 nan 8.270 nan 0.000 0.434 208 Q N -0.333 119.238 119.800 -0.382 0.000 2.269 208 Q HA 0.049 4.388 4.340 -0.000 0.000 0.201 208 Q C 1.956 177.847 176.000 -0.183 0.000 0.946 208 Q CA 1.158 56.760 55.803 -0.335 0.000 0.877 208 Q CB 0.015 28.451 28.738 -0.502 0.000 0.963 208 Q HN 0.429 nan 8.270 nan 0.000 0.472 209 A N 1.658 124.389 122.820 -0.148 0.000 1.877 209 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 209 A C 2.169 179.708 177.584 -0.075 0.000 1.186 209 A CA 1.887 53.870 52.037 -0.090 0.000 0.620 209 A CB -0.428 18.532 19.000 -0.067 0.000 0.822 209 A HN 0.299 nan 8.150 nan 0.000 0.443 210 K N -0.491 119.866 120.400 -0.071 0.000 2.026 210 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 210 K C 2.297 178.860 176.600 -0.062 0.000 1.048 210 K CA 1.768 58.023 56.287 -0.053 0.000 0.929 210 K CB -0.175 32.307 32.500 -0.030 0.000 0.713 210 K HN 0.353 nan 8.250 nan 0.000 0.439 211 R N 0.543 120.999 120.500 -0.074 0.000 2.081 211 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 211 R C 2.002 178.263 176.300 -0.065 0.000 1.131 211 R CA 1.706 57.765 56.100 -0.068 0.000 0.960 211 R CB -0.619 29.632 30.300 -0.081 0.000 0.856 211 R HN 0.294 nan 8.270 nan 0.000 0.436 212 A N -0.054 122.724 122.820 -0.070 0.000 1.883 212 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 212 A C 2.316 179.868 177.584 -0.054 0.000 1.186 212 A CA 1.965 53.969 52.037 -0.056 0.000 0.624 212 A CB -0.749 18.218 19.000 -0.055 0.000 0.822 212 A HN 0.223 nan 8.150 nan 0.000 0.444 213 V N 0.533 120.410 119.914 -0.061 0.000 2.379 213 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 213 V C 2.221 178.256 176.094 -0.098 0.000 1.044 213 V CA 2.015 64.273 62.300 -0.069 0.000 1.036 213 V CB -0.984 30.797 31.823 -0.069 0.000 0.664 213 V HN 0.520 nan 8.190 nan 0.000 0.453 214 N N 0.166 118.803 118.700 -0.105 0.000 2.244 214 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 214 N C 1.858 177.305 175.510 -0.104 0.000 1.016 214 N CA 1.235 54.203 53.050 -0.138 0.000 0.866 214 N CB -0.343 38.080 38.487 -0.107 0.000 0.980 214 N HN 0.512 nan 8.380 nan 0.000 0.430 215 Q N 0.439 120.199 119.800 -0.067 0.000 2.123 215 Q HA 0.036 4.376 4.340 -0.000 0.000 0.199 215 Q C 1.641 177.623 176.000 -0.031 0.000 0.966 215 Q CA 1.487 57.265 55.803 -0.043 0.000 0.845 215 Q CB -0.622 28.095 28.738 -0.036 0.000 0.907 215 Q HN 0.210 nan 8.270 nan 0.000 0.439 216 T N 1.062 115.595 114.554 -0.036 0.000 2.684 216 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 216 T C 1.684 176.382 174.700 -0.005 0.000 1.036 216 T CA 1.525 63.616 62.100 -0.014 0.000 1.148 216 T CB -0.340 68.518 68.868 -0.017 0.000 0.863 216 T HN 0.245 nan 8.240 nan 0.000 0.436 217 L N 0.886 122.069 121.223 -0.066 0.000 2.042 217 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 217 L C 2.535 179.381 176.870 -0.041 0.000 1.076 217 L CA 1.314 56.081 54.840 -0.122 0.000 0.749 217 L CB -0.568 41.250 42.059 -0.402 0.000 0.893 217 L HN 0.208 nan 8.230 nan 0.000 0.432 218 D N -0.575 119.817 120.400 -0.013 0.000 2.144 218 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 218 D C 2.318 178.665 176.300 0.079 0.000 0.978 218 D CA 1.039 55.080 54.000 0.068 0.000 0.833 218 D CB -0.040 40.789 40.800 0.048 0.000 0.961 218 D HN 0.134 nan 8.370 nan 0.000 0.470 219 V N 0.992 120.940 119.914 0.055 0.000 2.427 219 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 219 V C 2.313 178.471 176.094 0.106 0.000 1.051 219 V CA 1.451 63.789 62.300 0.063 0.000 1.048 219 V CB -0.422 31.424 31.823 0.039 0.000 0.666 219 V HN 0.197 nan 8.190 nan 0.000 0.456 220 Q N -0.345 119.544 119.800 0.148 0.000 2.364 220 Q HA 0.077 4.417 4.340 -0.000 0.000 0.207 220 Q C 1.643 177.853 176.000 0.350 0.000 0.970 220 Q CA 0.920 56.865 55.803 0.237 0.000 0.888 220 Q CB 0.205 29.145 28.738 0.338 0.000 0.951 220 Q HN 0.764 nan 8.270 nan 0.000 0.469 221 G N -0.466 108.520 108.800 0.311 0.000 2.164 221 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.154 221 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.154 221 G C 0.206 175.287 174.900 0.302 0.000 1.014 221 G CA -0.046 45.238 45.100 0.308 0.000 0.683 221 G HN 0.359 nan 8.290 nan 0.000 0.500 222 F N 0.766 120.649 119.950 -0.111 0.000 2.069 222 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 222 F C 2.288 177.953 175.800 -0.226 0.000 1.113 222 F CA 2.519 60.175 58.000 -0.574 0.000 1.214 222 F CB -0.354 38.048 39.000 -0.996 0.000 0.978 222 F HN 0.249 nan 8.300 nan 0.000 0.474 223 Y N 0.753 120.955 120.300 -0.164 0.000 2.128 223 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 223 Y C 2.387 178.174 175.900 -0.189 0.000 1.154 223 Y CA 2.030 60.011 58.100 -0.198 0.000 1.149 223 Y CB -0.982 37.444 38.460 -0.057 0.000 0.976 223 Y HN 0.119 nan 8.280 nan 0.000 0.505 224 A N 0.232 123.077 122.820 0.043 0.000 1.933 224 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 224 A C 2.378 179.906 177.584 -0.094 0.000 1.175 224 A CA 1.852 53.885 52.037 -0.007 0.000 0.628 224 A CB -1.442 17.616 19.000 0.096 0.000 0.814 224 A HN 0.622 nan 8.150 nan 0.000 0.444 225 A N -0.105 122.682 122.820 -0.055 0.000 1.897 225 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 225 A C 2.006 179.502 177.584 -0.146 0.000 1.181 225 A CA 1.374 53.407 52.037 -0.007 0.000 0.620 225 A CB -0.438 18.732 19.000 0.284 0.000 0.821 225 A HN 0.386 nan 8.150 nan 0.000 0.443 226 I N 0.160 120.489 120.570 -0.402 0.000 2.208 226 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 226 I C 2.562 178.502 176.117 -0.295 0.000 1.097 226 I CA 1.406 62.414 61.300 -0.487 0.000 1.363 226 I CB -1.267 36.212 38.000 -0.869 0.000 1.051 226 I HN 0.401 nan 8.210 nan 0.000 0.413 227 Q N -0.207 119.374 119.800 -0.365 0.000 2.079 227 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 227 Q C 2.421 178.387 176.000 -0.057 0.000 0.974 227 Q CA 1.464 57.115 55.803 -0.254 0.000 0.840 227 Q CB -0.593 27.932 28.738 -0.356 0.000 0.898 227 Q HN 0.383 nan 8.270 nan 0.000 0.430 228 S N 0.119 115.776 115.700 -0.071 0.000 2.359 228 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 228 S C 2.001 176.599 174.600 -0.003 0.000 1.035 228 S CA 1.316 59.501 58.200 -0.024 0.000 1.018 228 S CB -0.031 63.147 63.200 -0.037 0.000 0.876 228 S HN 0.202 nan 8.310 nan 0.000 0.448 229 V N 1.402 121.306 119.914 -0.017 0.000 2.667 229 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 229 V C 1.885 178.034 176.094 0.091 0.000 1.065 229 V CA 1.523 63.816 62.300 -0.012 0.000 1.083 229 V CB -0.928 30.847 31.823 -0.080 0.000 0.692 229 V HN 0.582 nan 8.190 nan 0.000 0.468 230 F N 1.949 121.889 119.950 -0.018 0.000 2.120 230 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 230 F C 2.188 178.031 175.800 0.071 0.000 1.095 230 F CA 2.119 60.132 58.000 0.022 0.000 1.249 230 F CB -0.286 38.695 39.000 -0.032 0.000 0.995 230 F HN 0.244 nan 8.300 nan 0.000 0.480 231 D N 0.458 120.910 120.400 0.088 0.000 2.144 231 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 231 D C 2.502 178.775 176.300 -0.045 0.000 0.984 231 D CA 1.716 55.718 54.000 0.003 0.000 0.834 231 D CB -0.405 40.430 40.800 0.059 0.000 0.955 231 D HN 0.374 nan 8.370 nan 0.000 0.465 232 I N 0.492 121.046 120.570 -0.026 0.000 2.179 232 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 232 I C 2.466 178.545 176.117 -0.064 0.000 1.088 232 I CA 1.132 62.405 61.300 -0.044 0.000 1.357 232 I CB -0.331 37.640 38.000 -0.049 0.000 1.051 232 I HN 0.054 nan 8.210 nan 0.000 0.409 233 H N 0.873 119.854 119.070 -0.149 0.000 2.319 233 H HA -0.233 4.323 4.556 -0.000 0.000 0.297 233 H C 2.258 177.426 175.328 -0.267 0.000 1.097 233 H CA 1.847 57.778 56.048 -0.196 0.000 1.285 233 H CB 0.162 29.819 29.762 -0.175 0.000 1.368 233 H HN 0.227 nan 8.280 nan 0.000 0.495 234 Q N -0.409 119.310 119.800 -0.135 0.000 2.224 234 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 234 Q C 2.538 178.490 176.000 -0.081 0.000 0.970 234 Q CA 1.652 57.400 55.803 -0.093 0.000 0.865 234 Q CB -0.603 28.046 28.738 -0.148 0.000 0.922 234 Q HN 0.774 nan 8.270 nan 0.000 0.445 235 T N -2.292 112.203 114.554 -0.098 0.000 2.833 235 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 235 T C 1.942 176.578 174.700 -0.107 0.000 1.054 235 T CA 1.338 63.393 62.100 -0.075 0.000 1.135 235 T CB -0.596 68.234 68.868 -0.062 0.000 0.869 235 T HN 0.301 nan 8.240 nan 0.000 0.466 236 G N 1.122 109.796 108.800 -0.210 0.000 2.446 236 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 236 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 236 G C 1.583 176.352 174.900 -0.219 0.000 1.168 236 G CA 0.887 45.824 45.100 -0.273 0.000 0.771 236 G HN 0.579 nan 8.290 nan 0.000 0.551 237 H N 0.703 119.688 119.070 -0.143 0.000 2.389 237 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 237 H C 2.896 178.188 175.328 -0.060 0.000 1.081 237 H CA 1.139 57.132 56.048 -0.093 0.000 1.345 237 H CB -0.842 28.873 29.762 -0.078 0.000 1.393 237 H HN 0.360 nan 8.280 nan 0.000 0.520 238 G N 0.862 109.699 108.800 0.061 0.000 2.446 238 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 238 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 238 G C 1.822 176.731 174.900 0.015 0.000 1.168 238 G CA 1.143 46.260 45.100 0.028 0.000 0.771 238 G HN 0.403 nan 8.290 nan 0.000 0.551 239 N N 0.962 119.659 118.700 -0.004 0.000 2.142 239 N HA 0.039 4.779 4.740 -0.000 0.000 0.186 239 N C 2.382 177.901 175.510 0.015 0.000 1.023 239 N CA 1.680 54.728 53.050 -0.004 0.000 0.852 239 N CB -0.393 38.080 38.487 -0.024 0.000 0.998 239 N HN 0.238 nan 8.380 nan 0.000 0.424 240 A N 0.519 123.354 122.820 0.026 0.000 1.902 240 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 240 A C 2.308 179.936 177.584 0.073 0.000 1.181 240 A CA 1.033 53.105 52.037 0.059 0.000 0.623 240 A CB -0.849 18.202 19.000 0.086 0.000 0.818 240 A HN 0.373 nan 8.150 nan 0.000 0.443 241 L N 0.425 121.682 121.223 0.057 0.000 2.046 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 241 L C 3.061 179.957 176.870 0.044 0.000 1.077 241 L CA 1.690 56.558 54.840 0.047 0.000 0.747 241 L CB -0.490 41.580 42.059 0.018 0.000 0.896 241 L HN 0.629 nan 8.230 nan 0.000 0.432 242 S N -1.188 114.531 115.700 0.032 0.000 2.399 242 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 242 S C 1.804 176.420 174.600 0.028 0.000 1.022 242 S CA 1.172 59.387 58.200 0.024 0.000 0.983 242 S CB -0.500 62.709 63.200 0.015 0.000 0.803 242 S HN 0.185 nan 8.310 nan 0.000 0.480 243 V N 1.760 121.695 119.914 0.035 0.000 2.500 243 V HA 0.059 4.179 4.120 -0.000 0.000 0.243 243 V C 2.658 178.779 176.094 0.045 0.000 1.039 243 V CA 1.572 63.892 62.300 0.033 0.000 1.053 243 V CB 0.041 31.882 31.823 0.030 0.000 0.695 243 V HN 0.803 nan 8.190 nan 0.000 0.463 244 S N -1.713 114.030 115.700 0.071 0.000 2.589 244 S HA 0.366 4.836 4.470 -0.000 0.000 0.235 244 S C 1.582 176.254 174.600 0.120 0.000 1.051 244 S CA 0.785 59.040 58.200 0.091 0.000 0.978 244 S CB 1.221 64.495 63.200 0.123 0.000 0.929 244 S HN 1.057 nan 8.310 nan 0.000 0.523 245 G N 0.596 109.470 108.800 0.123 0.000 2.179 245 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 245 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 245 G C -0.209 174.838 174.900 0.245 0.000 0.977 245 G CA 0.256 45.439 45.100 0.138 0.000 0.641 245 G HN 0.561 nan 8.290 nan 0.000 0.533 246 W N -0.074 121.228 121.300 0.003 0.000 2.706 246 W HA 0.518 5.178 4.660 -0.000 0.000 0.346 246 W C -2.068 174.471 176.519 0.034 0.000 1.071 246 W CA -1.896 55.454 57.345 0.009 0.000 1.206 246 W CB 1.992 31.460 29.460 0.012 0.000 1.413 246 W HN -0.049 nan 8.180 nan 0.000 0.542 247 P HA -0.099 nan 4.420 nan 0.000 0.233 247 P C 0.092 177.479 177.300 0.145 0.000 1.167 247 P CA 1.135 64.143 63.100 -0.155 0.000 0.770 247 P CB 0.136 31.589 31.700 -0.412 0.000 0.837 248 V N -4.772 115.252 119.914 0.183 0.000 3.040 248 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 248 V C -0.037 176.208 176.094 0.251 0.000 1.115 248 V CA -1.484 60.954 62.300 0.230 0.000 0.998 248 V CB 1.707 33.677 31.823 0.245 0.000 1.042 248 V HN -0.242 nan 8.190 nan 0.000 0.433 249 L N 0.000 121.312 121.223 0.149 0.000 2.949 249 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 249 L CA 0.000 54.905 54.840 0.108 0.000 0.813 249 L CB 0.000 42.093 42.059 0.057 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502